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_D 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.911 174.900 0.019 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 D N 1.267 121.680 120.400 0.021 0.000 2.137 2 D HA -0.132 4.508 4.640 -0.001 0.000 0.193 2 D C 2.692 179.019 176.300 0.046 0.000 0.993 2 D CA 2.214 56.231 54.000 0.029 0.000 0.846 2 D CB -0.311 40.504 40.800 0.024 0.000 0.990 2 D HN 0.164 nan 8.370 nan 0.000 0.448 3 V N 1.487 121.433 119.914 0.054 0.000 2.307 3 V HA -0.180 3.939 4.120 -0.001 0.000 0.245 3 V C 2.707 178.871 176.094 0.116 0.000 1.045 3 V CA 1.929 64.289 62.300 0.099 0.000 1.024 3 V CB -1.058 30.803 31.823 0.064 0.000 0.651 3 V HN 0.333 nan 8.190 nan 0.000 0.449 4 A N 0.108 122.965 122.820 0.063 0.000 1.940 4 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 4 A C 2.357 179.943 177.584 0.002 0.000 1.176 4 A CA 2.244 54.306 52.037 0.040 0.000 0.631 4 A CB -0.660 18.354 19.000 0.023 0.000 0.814 4 A HN 0.592 nan 8.150 nan 0.000 0.446 5 A N -0.807 122.014 122.820 0.001 0.000 1.970 5 A HA 0.285 4.604 4.320 -0.001 0.000 0.216 5 A C 2.347 179.901 177.584 -0.050 0.000 1.170 5 A CA 1.420 53.446 52.037 -0.019 0.000 0.645 5 A CB -1.178 17.820 19.000 -0.003 0.000 0.816 5 A HN 0.712 nan 8.150 nan 0.000 0.447 6 G N -0.087 108.693 108.800 -0.032 0.000 2.450 6 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.220 6 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.220 6 G C 1.656 176.350 174.900 -0.344 0.000 1.130 6 G CA 1.401 46.465 45.100 -0.058 0.000 0.760 6 G HN 0.733 nan 8.290 nan 0.000 0.557 7 A N 0.911 123.426 122.820 -0.509 0.000 1.902 7 A HA -0.006 4.314 4.320 -0.001 0.000 0.217 7 A C 2.733 180.119 177.584 -0.330 0.000 1.181 7 A CA 2.280 53.820 52.037 -0.828 0.000 0.623 7 A CB -0.641 18.149 19.000 -0.350 0.000 0.818 7 A HN 0.332 nan 8.150 nan 0.000 0.443 8 S N -0.181 115.423 115.700 -0.161 0.000 2.348 8 S HA -0.152 4.317 4.470 -0.001 0.000 0.221 8 S C 1.916 176.483 174.600 -0.055 0.000 1.033 8 S CA 1.521 59.679 58.200 -0.070 0.000 1.010 8 S CB -0.760 62.414 63.200 -0.042 0.000 0.891 8 S HN 0.357 nan 8.310 nan 0.000 0.442 9 V N 1.513 121.387 119.914 -0.067 0.000 2.282 9 V HA -0.226 3.893 4.120 -0.001 0.000 0.249 9 V C 1.923 177.976 176.094 -0.069 0.000 1.057 9 V CA 2.080 64.344 62.300 -0.060 0.000 1.032 9 V CB -0.875 30.914 31.823 -0.057 0.000 0.645 9 V HN 0.430 nan 8.190 nan 0.000 0.447 10 F N 1.974 121.797 119.950 -0.213 0.000 2.069 10 F HA -0.250 4.277 4.527 -0.001 0.000 0.298 10 F C 2.801 178.561 175.800 -0.066 0.000 1.113 10 F CA 1.995 59.904 58.000 -0.152 0.000 1.214 10 F CB -0.454 38.392 39.000 -0.256 0.000 0.978 10 F HN 0.259 nan 8.300 nan 0.000 0.474 11 S N 0.447 116.250 115.700 0.171 0.000 2.368 11 S HA -0.155 4.314 4.470 -0.001 0.000 0.225 11 S C 2.239 176.840 174.600 0.002 0.000 1.030 11 S CA 0.892 59.168 58.200 0.127 0.000 0.999 11 S CB -1.280 61.989 63.200 0.115 0.000 0.844 11 S HN 0.416 nan 8.310 nan 0.000 0.459 12 A N 2.134 124.944 122.820 -0.017 0.000 2.015 12 A HA 0.038 4.357 4.320 -0.001 0.000 0.219 12 A C 1.841 179.403 177.584 -0.037 0.000 1.163 12 A CA 1.593 53.617 52.037 -0.021 0.000 0.646 12 A CB -0.592 18.401 19.000 -0.012 0.000 0.806 12 A HN 0.703 nan 8.150 nan 0.000 0.448 13 N N -2.918 115.719 118.700 -0.104 0.000 2.297 13 N HA 0.086 4.825 4.740 -0.001 0.000 0.208 13 N C 0.935 176.326 175.510 -0.198 0.000 1.176 13 N CA 0.757 53.751 53.050 -0.094 0.000 0.882 13 N CB 0.576 38.985 38.487 -0.130 0.000 1.134 13 N HN 0.430 nan 8.380 nan 0.000 0.489 14 C N -0.433 118.586 119.300 -0.469 0.000 2.800 14 C HA 0.476 4.935 4.460 -0.001 0.000 0.379 14 C C 2.593 177.256 174.990 -0.546 0.000 1.304 14 C CA -0.190 58.451 59.018 -0.628 0.000 1.960 14 C CB -0.586 26.436 27.740 -1.196 0.000 2.599 14 C HN 0.429 nan 8.230 nan 0.000 0.578 15 A N 1.621 124.134 122.820 -0.512 0.000 2.084 15 A HA 0.005 4.324 4.320 -0.001 0.000 0.221 15 A C 2.302 179.863 177.584 -0.038 0.000 1.161 15 A CA 2.070 54.071 52.037 -0.059 0.000 0.653 15 A CB -0.738 18.342 19.000 0.133 0.000 0.802 15 A HN 0.629 nan 8.150 nan 0.000 0.457 16 A N -1.193 121.578 122.820 -0.083 0.000 1.917 16 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 16 A C 2.111 179.634 177.584 -0.102 0.000 1.182 16 A CA 1.969 53.967 52.037 -0.066 0.000 0.633 16 A CB -0.967 17.999 19.000 -0.057 0.000 0.819 16 A HN 0.734 nan 8.150 nan 0.000 0.448 17 C N -2.559 116.631 119.300 -0.182 0.000 3.230 17 C HA 0.316 4.776 4.460 -0.001 0.000 0.300 17 C C 1.002 175.734 174.990 -0.429 0.000 1.292 17 C CA -0.351 58.474 59.018 -0.321 0.000 1.707 17 C CB -0.827 26.641 27.740 -0.453 0.000 2.181 17 C HN 0.631 nan 8.230 nan 0.000 0.655 18 H N -0.019 119.013 119.070 -0.065 0.000 2.505 18 H HA 0.267 4.822 4.556 -0.001 0.000 0.260 18 H C 0.164 175.531 175.328 0.065 0.000 1.168 18 H CA -0.340 55.694 56.048 -0.023 0.000 0.945 18 H CB -0.048 29.734 29.762 0.033 0.000 1.800 18 H HN 0.325 nan 8.280 nan 0.000 0.586 19 M N 0.597 120.264 119.600 0.112 0.000 2.260 19 M HA 0.198 4.677 4.480 -0.001 0.000 0.348 19 M C 1.330 177.657 176.300 0.045 0.000 1.342 19 M CA 1.143 56.524 55.300 0.135 0.000 1.040 19 M CB 0.164 32.809 32.600 0.075 0.000 1.810 19 M HN 0.562 nan 8.290 nan 0.000 0.453 20 G N 3.138 111.978 108.800 0.067 0.000 2.166 20 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.260 20 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.260 20 G C 1.086 175.758 174.900 -0.379 0.000 0.986 20 G CA 0.733 45.825 45.100 -0.013 0.000 0.683 20 G HN 2.243 nan 8.290 nan 0.000 0.527 21 G N -1.596 106.747 108.800 -0.761 0.000 2.148 21 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.254 21 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.254 21 G C 0.612 175.107 174.900 -0.675 0.000 0.981 21 G CA 1.358 45.529 45.100 -1.549 0.000 0.670 21 G HN 1.076 nan 8.290 nan 0.000 0.528 22 R N -0.664 119.662 120.500 -0.290 0.000 2.527 22 R HA 0.643 4.982 4.340 -0.001 0.000 0.236 22 R C 0.066 176.370 176.300 0.007 0.000 1.257 22 R CA -0.571 55.452 56.100 -0.128 0.000 1.088 22 R CB 0.298 30.546 30.300 -0.086 0.000 1.396 22 R HN 0.119 nan 8.270 nan 0.000 0.571 23 N N 0.030 118.719 118.700 -0.019 0.000 2.607 23 N HA 0.087 4.826 4.740 -0.001 0.000 0.271 23 N C 0.015 175.470 175.510 -0.093 0.000 1.142 23 N CA -0.093 52.932 53.050 -0.042 0.000 0.810 23 N CB 1.775 40.265 38.487 0.005 0.000 1.306 23 N HN 0.315 nan 8.380 nan 0.000 0.536 24 V N 3.064 122.898 119.914 -0.134 0.000 2.913 24 V HA -0.119 4.000 4.120 -0.001 0.000 0.260 24 V C 1.731 177.767 176.094 -0.097 0.000 1.098 24 V CA 1.081 63.318 62.300 -0.104 0.000 1.121 24 V CB -0.320 31.439 31.823 -0.107 0.000 0.714 24 V HN 0.565 nan 8.190 nan 0.000 0.487 25 I N -0.819 119.680 120.570 -0.117 0.000 2.522 25 I HA 0.045 4.215 4.170 -0.001 0.000 0.240 25 I C 0.911 176.983 176.117 -0.075 0.000 1.078 25 I CA 1.046 62.291 61.300 -0.092 0.000 1.422 25 I CB -0.072 37.869 38.000 -0.098 0.000 1.188 25 I HN -0.032 nan 8.210 nan 0.000 0.442 26 V N 2.040 121.906 119.914 -0.080 0.000 2.240 26 V HA 0.441 4.560 4.120 -0.001 0.000 0.265 26 V C 1.300 177.345 176.094 -0.082 0.000 1.073 26 V CA -0.137 62.115 62.300 -0.080 0.000 0.857 26 V CB -0.058 31.711 31.823 -0.091 0.000 1.114 26 V HN 0.394 nan 8.190 nan 0.000 0.469 27 A N 4.913 127.693 122.820 -0.067 0.000 1.899 27 A HA -0.302 4.018 4.320 -0.001 0.000 0.230 27 A C 1.978 179.528 177.584 -0.056 0.000 1.593 27 A CA 2.849 54.854 52.037 -0.054 0.000 0.728 27 A CB -0.643 18.332 19.000 -0.040 0.000 0.848 27 A HN 0.893 nan 8.150 nan 0.000 0.490 28 N N -0.849 117.807 118.700 -0.074 0.000 2.521 28 N HA -0.050 4.689 4.740 -0.001 0.000 0.188 28 N C -0.181 175.238 175.510 -0.152 0.000 1.146 28 N CA 0.596 53.604 53.050 -0.070 0.000 0.893 28 N CB -0.011 38.448 38.487 -0.046 0.000 0.975 28 N HN 0.398 nan 8.380 nan 0.000 0.451 29 K N 1.937 122.219 120.400 -0.196 0.000 2.598 29 K HA 0.120 4.439 4.320 -0.001 0.000 0.226 29 K C 0.437 177.010 176.600 -0.044 0.000 1.156 29 K CA -0.117 56.034 56.287 -0.227 0.000 1.122 29 K CB 0.544 32.888 32.500 -0.259 0.000 1.739 29 K HN 0.328 nan 8.250 nan 0.000 0.472 30 T N -2.663 111.886 114.554 -0.008 0.000 2.814 30 T HA 0.363 4.712 4.350 -0.001 0.000 0.284 30 T C 1.001 175.672 174.700 -0.048 0.000 0.998 30 T CA -0.700 61.386 62.100 -0.022 0.000 0.935 30 T CB 0.654 69.490 68.868 -0.052 0.000 1.167 30 T HN 0.290 nan 8.240 nan 0.000 0.545 31 L N 1.588 122.730 121.223 -0.134 0.000 2.912 31 L HA 0.277 4.616 4.340 -0.001 0.000 0.240 31 L C 0.811 177.777 176.870 0.160 0.000 1.262 31 L CA -0.601 54.207 54.840 -0.054 0.000 1.058 31 L CB -0.513 41.479 42.059 -0.112 0.000 1.383 31 L HN 0.713 nan 8.230 nan 0.000 0.512 32 S N -1.755 113.993 115.700 0.081 0.000 2.586 32 S HA 0.220 4.690 4.470 -0.001 0.000 0.274 32 S C 1.017 175.662 174.600 0.076 0.000 1.281 32 S CA -0.780 57.520 58.200 0.166 0.000 1.035 32 S CB 2.363 65.624 63.200 0.101 0.000 0.962 32 S HN 0.206 nan 8.310 nan 0.000 0.512 33 K N 1.579 122.038 120.400 0.099 0.000 2.059 33 K HA -0.191 4.128 4.320 -0.001 0.000 0.212 33 K C 2.164 178.775 176.600 0.018 0.000 1.050 33 K CA 2.043 58.373 56.287 0.072 0.000 0.927 33 K CB -0.664 31.922 32.500 0.143 0.000 0.714 33 K HN 0.773 nan 8.250 nan 0.000 0.447 34 S N 1.427 117.150 115.700 0.038 0.000 2.368 34 S HA -0.208 4.261 4.470 -0.001 0.000 0.226 34 S C 1.488 176.072 174.600 -0.027 0.000 1.044 34 S CA 1.974 60.184 58.200 0.017 0.000 1.062 34 S CB -0.545 62.673 63.200 0.030 0.000 0.931 34 S HN 0.382 nan 8.310 nan 0.000 0.440 35 D N 0.975 121.376 120.400 0.002 0.000 2.103 35 D HA 0.060 4.699 4.640 -0.001 0.000 0.199 35 D C 1.923 178.212 176.300 -0.019 0.000 0.978 35 D CA 0.361 54.400 54.000 0.065 0.000 0.829 35 D CB -0.538 40.371 40.800 0.180 0.000 0.981 35 D HN 0.092 nan 8.370 nan 0.000 0.464 36 L N 1.120 122.236 121.223 -0.179 0.000 2.043 36 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 36 L C 2.287 178.807 176.870 -0.584 0.000 1.075 36 L CA 1.488 56.024 54.840 -0.507 0.000 0.752 36 L CB -1.121 40.371 42.059 -0.944 0.000 0.891 36 L HN -0.020 nan 8.230 nan 0.000 0.432 37 A N -1.298 121.313 122.820 -0.349 0.000 1.898 37 A HA -0.236 4.083 4.320 -0.001 0.000 0.216 37 A C 2.450 180.011 177.584 -0.039 0.000 1.181 37 A CA 1.782 53.852 52.037 0.054 0.000 0.620 37 A CB -0.444 18.661 19.000 0.174 0.000 0.819 37 A HN 0.382 nan 8.150 nan 0.000 0.442 38 K N -1.603 118.684 120.400 -0.189 0.000 2.002 38 K HA -0.161 4.158 4.320 -0.001 0.000 0.209 38 K C 1.584 177.910 176.600 -0.457 0.000 1.048 38 K CA 2.020 58.063 56.287 -0.408 0.000 0.930 38 K CB -0.250 31.821 32.500 -0.715 0.000 0.714 38 K HN 0.635 nan 8.250 nan 0.000 0.438 39 Y N -0.209 120.079 120.300 -0.020 0.000 2.507 39 Y HA 0.223 4.772 4.550 -0.001 0.000 0.263 39 Y C 0.596 176.501 175.900 0.009 0.000 1.093 39 Y CA -0.535 57.563 58.100 -0.004 0.000 1.285 39 Y CB 0.472 38.927 38.460 -0.009 0.000 1.115 39 Y HN -0.085 nan 8.280 nan 0.000 0.533 40 L N 2.367 123.657 121.223 0.111 0.000 2.331 40 L HA 0.175 4.514 4.340 -0.001 0.000 0.278 40 L C -0.184 176.774 176.870 0.147 0.000 1.106 40 L CA -0.575 54.334 54.840 0.115 0.000 0.824 40 L CB 0.516 42.603 42.059 0.046 0.000 1.142 40 L HN -0.057 nan 8.230 nan 0.000 0.443 41 K N 3.301 123.785 120.400 0.141 0.000 2.383 41 K HA 0.181 4.500 4.320 -0.001 0.000 0.286 41 K C 0.833 177.493 176.600 0.100 0.000 1.051 41 K CA 0.583 56.933 56.287 0.106 0.000 0.974 41 K CB 0.628 33.176 32.500 0.080 0.000 0.968 41 K HN 0.896 nan 8.250 nan 0.000 0.475 42 G N 3.087 111.940 108.800 0.088 0.000 2.143 42 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.248 42 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.248 42 G C 0.609 175.570 174.900 0.102 0.000 0.991 42 G CA 0.211 45.347 45.100 0.060 0.000 0.689 42 G HN 0.605 nan 8.290 nan 0.000 0.522 43 F N 2.323 122.281 119.950 0.014 0.000 2.216 43 F HA -0.051 4.475 4.527 -0.001 0.000 0.300 43 F C 2.345 178.149 175.800 0.007 0.000 1.085 43 F CA 2.200 60.212 58.000 0.020 0.000 1.326 43 F CB 0.039 39.058 39.000 0.031 0.000 1.027 43 F HN 0.398 nan 8.300 nan 0.000 0.497 44 D N -0.982 119.369 120.400 -0.083 0.000 2.183 44 D HA -0.181 4.459 4.640 -0.001 0.000 0.203 44 D C 1.368 177.567 176.300 -0.169 0.000 0.969 44 D CA 1.270 55.172 54.000 -0.164 0.000 0.842 44 D CB -0.699 40.080 40.800 -0.035 0.000 0.957 44 D HN 0.331 nan 8.370 nan 0.000 0.484 45 D N 0.533 120.866 120.400 -0.111 0.000 2.107 45 D HA -0.071 4.568 4.640 -0.001 0.000 0.204 45 D C 0.187 176.421 176.300 -0.110 0.000 0.978 45 D CA 0.983 54.930 54.000 -0.089 0.000 0.852 45 D CB 0.128 40.896 40.800 -0.053 0.000 1.008 45 D HN 0.144 nan 8.370 nan 0.000 0.458 46 D N -0.685 119.652 120.400 -0.104 0.000 2.358 46 D HA 0.366 5.005 4.640 -0.001 0.000 0.253 46 D C 0.524 176.767 176.300 -0.095 0.000 1.288 46 D CA -0.339 53.605 54.000 -0.093 0.000 0.950 46 D CB 1.370 42.145 40.800 -0.041 0.000 1.197 46 D HN -0.055 nan 8.370 nan 0.000 0.550 47 A N 2.829 125.517 122.820 -0.221 0.000 1.859 47 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 47 A C 2.169 179.808 177.584 0.093 0.000 1.209 47 A CA 2.027 53.939 52.037 -0.209 0.000 0.639 47 A CB -0.764 18.019 19.000 -0.362 0.000 0.835 47 A HN 0.448 nan 8.150 nan 0.000 0.450 48 V N -0.084 119.860 119.914 0.050 0.000 2.231 48 V HA -0.341 3.778 4.120 -0.001 0.000 0.250 48 V C 3.085 179.243 176.094 0.108 0.000 1.058 48 V CA 2.552 64.904 62.300 0.087 0.000 1.022 48 V CB -1.602 30.250 31.823 0.049 0.000 0.640 48 V HN 0.717 nan 8.190 nan 0.000 0.445 49 A N 0.003 122.870 122.820 0.078 0.000 1.884 49 A HA -0.276 4.043 4.320 -0.001 0.000 0.219 49 A C 2.460 180.131 177.584 0.145 0.000 1.197 49 A CA 3.045 55.138 52.037 0.093 0.000 0.637 49 A CB -1.152 17.878 19.000 0.049 0.000 0.827 49 A HN 0.712 nan 8.150 nan 0.000 0.450 50 A N -0.726 122.181 122.820 0.144 0.000 1.873 50 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 50 A C 2.284 180.018 177.584 0.249 0.000 1.193 50 A CA 2.346 54.502 52.037 0.199 0.000 0.629 50 A CB -1.241 17.910 19.000 0.253 0.000 0.826 50 A HN 0.567 nan 8.150 nan 0.000 0.447 51 V N -0.148 119.907 119.914 0.236 0.000 2.255 51 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 51 V C 3.078 179.273 176.094 0.168 0.000 1.051 51 V CA 2.136 64.553 62.300 0.194 0.000 1.018 51 V CB -1.546 30.390 31.823 0.189 0.000 0.641 51 V HN 0.663 nan 8.190 nan 0.000 0.445 52 A N -0.750 122.167 122.820 0.162 0.000 1.892 52 A HA -0.334 3.985 4.320 -0.001 0.000 0.218 52 A C 2.183 179.858 177.584 0.151 0.000 1.188 52 A CA 2.508 54.626 52.037 0.135 0.000 0.631 52 A CB -0.945 18.130 19.000 0.125 0.000 0.822 52 A HN 0.664 nan 8.150 nan 0.000 0.447 53 Y N 0.295 120.640 120.300 0.075 0.000 2.128 53 Y HA -0.302 4.248 4.550 -0.001 0.000 0.284 53 Y C 2.641 178.589 175.900 0.080 0.000 1.154 53 Y CA 2.605 60.748 58.100 0.072 0.000 1.149 53 Y CB -0.614 37.887 38.460 0.069 0.000 0.976 53 Y HN 0.479 nan 8.280 nan 0.000 0.505 54 Q N -0.119 119.765 119.800 0.140 0.000 2.030 54 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 54 Q C 2.145 178.164 176.000 0.032 0.000 0.986 54 Q CA 2.879 58.723 55.803 0.069 0.000 0.843 54 Q CB -0.652 28.164 28.738 0.131 0.000 0.904 54 Q HN 0.390 nan 8.270 nan 0.000 0.420 55 V N 0.333 120.285 119.914 0.062 0.000 2.332 55 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 55 V C 2.240 178.407 176.094 0.123 0.000 1.055 55 V CA 2.243 64.591 62.300 0.080 0.000 1.038 55 V CB -1.146 30.681 31.823 0.007 0.000 0.651 55 V HN 0.538 nan 8.190 nan 0.000 0.450 56 T N 0.378 114.947 114.554 0.025 0.000 2.737 56 T HA -0.122 4.227 4.350 -0.001 0.000 0.265 56 T C 1.597 176.266 174.700 -0.052 0.000 1.038 56 T CA 1.636 63.735 62.100 -0.001 0.000 1.144 56 T CB -0.281 68.555 68.868 -0.054 0.000 0.866 56 T HN 0.522 nan 8.240 nan 0.000 0.434 57 N N 0.596 119.192 118.700 -0.174 0.000 2.325 57 N HA 0.250 4.989 4.740 -0.001 0.000 0.182 57 N C 1.190 176.650 175.510 -0.084 0.000 1.088 57 N CA 0.649 53.593 53.050 -0.177 0.000 0.879 57 N CB 0.550 38.823 38.487 -0.357 0.000 0.983 57 N HN 0.527 nan 8.380 nan 0.000 0.471 58 G N 1.652 110.438 108.800 -0.022 0.000 2.796 58 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.226 58 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.226 58 G C -0.609 174.297 174.900 0.010 0.000 1.381 58 G CA -0.133 44.981 45.100 0.023 0.000 0.867 58 G HN 0.431 nan 8.290 nan 0.000 0.552 59 K N 0.206 120.621 120.400 0.025 0.000 2.578 59 K HA 0.373 4.692 4.320 -0.001 0.000 0.263 59 K C 0.806 177.417 176.600 0.018 0.000 0.973 59 K CA 0.072 56.376 56.287 0.027 0.000 0.909 59 K CB 0.258 32.789 32.500 0.051 0.000 1.326 59 K HN 1.062 nan 8.250 nan 0.000 0.440 60 N N 1.407 120.112 118.700 0.009 0.000 1.156 60 N HA -0.368 4.372 4.740 -0.001 0.000 0.125 60 N C 1.035 176.539 175.510 -0.010 0.000 0.726 60 N CA 2.225 55.274 53.050 -0.002 0.000 0.887 60 N CB -1.478 37.007 38.487 -0.003 0.000 1.163 60 N HN 0.709 nan 8.380 nan 0.000 0.564 61 A N 0.744 123.555 122.820 -0.016 0.000 2.070 61 A HA -0.017 4.302 4.320 -0.001 0.000 0.220 61 A C 1.348 178.920 177.584 -0.021 0.000 1.159 61 A CA 1.318 53.340 52.037 -0.025 0.000 0.656 61 A CB -0.268 18.711 19.000 -0.034 0.000 0.800 61 A HN 0.507 nan 8.150 nan 0.000 0.453 62 M N 2.054 121.656 119.600 0.003 0.000 2.120 62 M HA 0.261 4.740 4.480 -0.001 0.000 0.354 62 M C -2.400 173.910 176.300 0.016 0.000 1.287 62 M CA -2.396 52.925 55.300 0.034 0.000 1.103 62 M CB 1.257 33.916 32.600 0.097 0.000 1.623 62 M HN 0.007 nan 8.290 nan 0.000 0.471 63 P HA 0.252 nan 4.420 nan 0.000 0.274 63 P C -0.417 176.819 177.300 -0.106 0.000 1.246 63 P CA -0.226 62.796 63.100 -0.130 0.000 0.795 63 P CB 0.662 32.205 31.700 -0.261 0.000 1.006 64 G N -0.311 108.406 108.800 -0.138 0.000 2.462 64 G HA2 0.465 4.424 3.960 -0.001 0.000 0.319 64 G HA3 0.465 4.424 3.960 -0.001 0.000 0.319 64 G C -0.753 174.055 174.900 -0.154 0.000 1.171 64 G CA -0.545 44.548 45.100 -0.012 0.000 0.920 64 G HN 0.335 nan 8.290 nan 0.000 0.499 65 F N -0.068 119.862 119.950 -0.033 0.000 2.735 65 F HA 0.218 4.744 4.527 -0.002 0.000 0.304 65 F C 1.801 177.587 175.800 -0.022 0.000 1.119 65 F CA -0.918 57.067 58.000 -0.025 0.000 1.280 65 F CB 0.108 39.098 39.000 -0.018 0.000 0.994 65 F HN 0.485 nan 8.300 nan 0.000 0.520 66 N N 1.309 120.063 118.700 0.089 0.000 2.036 66 N HA -0.211 4.528 4.740 -0.001 0.000 0.199 66 N C 2.281 177.815 175.510 0.040 0.000 1.036 66 N CA 2.347 55.425 53.050 0.048 0.000 0.870 66 N CB -0.396 38.095 38.487 0.006 0.000 1.055 66 N HN 0.331 nan 8.380 nan 0.000 0.436 67 G N -0.644 108.164 108.800 0.014 0.000 2.408 67 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.215 67 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.215 67 G C 1.616 176.532 174.900 0.027 0.000 1.156 67 G CA 0.233 45.340 45.100 0.011 0.000 0.793 67 G HN 0.269 nan 8.290 nan 0.000 0.535 68 R N -1.066 119.457 120.500 0.038 0.000 2.073 68 R HA 0.059 4.398 4.340 -0.001 0.000 0.234 68 R C 0.090 176.450 176.300 0.101 0.000 1.134 68 R CA 0.396 56.537 56.100 0.069 0.000 0.952 68 R CB -0.303 30.048 30.300 0.085 0.000 0.850 68 R HN 0.207 nan 8.270 nan 0.000 0.433 69 L N 0.529 121.832 121.223 0.134 0.000 2.334 69 L HA 0.190 4.529 4.340 -0.001 0.000 0.275 69 L C 0.236 177.144 176.870 0.063 0.000 1.036 69 L CA -0.285 54.613 54.840 0.096 0.000 0.807 69 L CB 1.677 43.794 42.059 0.096 0.000 1.231 69 L HN 0.072 nan 8.230 nan 0.000 0.438 70 S N 1.957 117.683 115.700 0.043 0.000 2.617 70 S HA 0.386 4.855 4.470 -0.001 0.000 0.269 70 S C -1.970 172.651 174.600 0.036 0.000 1.292 70 S CA -0.980 57.241 58.200 0.035 0.000 1.010 70 S CB 0.727 63.943 63.200 0.027 0.000 0.944 70 S HN 0.505 nan 8.310 nan 0.000 0.536 71 P HA -0.181 nan 4.420 nan 0.000 0.217 71 P C 1.422 178.743 177.300 0.035 0.000 1.151 71 P CA 1.424 64.546 63.100 0.037 0.000 0.849 71 P CB 0.073 31.794 31.700 0.035 0.000 0.787 72 K N -0.034 120.384 120.400 0.029 0.000 2.002 72 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 72 K C 2.210 178.825 176.600 0.025 0.000 1.048 72 K CA 1.537 57.840 56.287 0.026 0.000 0.930 72 K CB -0.440 32.073 32.500 0.021 0.000 0.714 72 K HN 0.047 nan 8.250 nan 0.000 0.438 73 Q N 0.356 120.168 119.800 0.021 0.000 2.152 73 Q HA -0.170 4.169 4.340 -0.001 0.000 0.206 73 Q C 2.132 178.138 176.000 0.010 0.000 0.985 73 Q CA 1.940 57.751 55.803 0.012 0.000 0.863 73 Q CB -0.138 28.607 28.738 0.011 0.000 0.904 73 Q HN 0.456 nan 8.270 nan 0.000 0.422 74 I N 0.263 120.844 120.570 0.019 0.000 2.252 74 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 74 I C 2.229 178.371 176.117 0.040 0.000 1.102 74 I CA 0.981 62.293 61.300 0.019 0.000 1.385 74 I CB -0.401 37.620 38.000 0.035 0.000 1.064 74 I HN 0.235 nan 8.210 nan 0.000 0.414 75 E N 1.141 121.368 120.200 0.045 0.000 2.023 75 E HA -0.248 4.102 4.350 -0.001 0.000 0.196 75 E C 1.795 178.431 176.600 0.059 0.000 1.003 75 E CA 1.736 58.168 56.400 0.053 0.000 0.809 75 E CB -0.160 29.566 29.700 0.043 0.000 0.755 75 E HN 0.433 nan 8.360 nan 0.000 0.449 76 D N 0.392 120.821 120.400 0.048 0.000 2.126 76 D HA -0.169 4.470 4.640 -0.001 0.000 0.190 76 D C 1.963 178.316 176.300 0.089 0.000 1.001 76 D CA 0.907 54.940 54.000 0.055 0.000 0.841 76 D CB -0.582 40.237 40.800 0.032 0.000 0.949 76 D HN 0.034 nan 8.370 nan 0.000 0.446 77 V N 0.509 120.470 119.914 0.079 0.000 2.427 77 V HA -0.176 3.943 4.120 -0.001 0.000 0.248 77 V C 2.148 178.371 176.094 0.217 0.000 1.051 77 V CA 2.063 64.446 62.300 0.140 0.000 1.048 77 V CB -0.461 31.402 31.823 0.067 0.000 0.666 77 V HN 0.215 nan 8.190 nan 0.000 0.456 78 A N -0.043 122.863 122.820 0.143 0.000 1.877 78 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 78 A C 2.454 180.123 177.584 0.142 0.000 1.186 78 A CA 2.127 54.252 52.037 0.147 0.000 0.620 78 A CB -1.065 18.005 19.000 0.115 0.000 0.822 78 A HN 0.803 nan 8.150 nan 0.000 0.443 79 A N -1.333 121.558 122.820 0.118 0.000 1.908 79 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 79 A C 2.154 179.786 177.584 0.080 0.000 1.181 79 A CA 1.826 53.913 52.037 0.083 0.000 0.627 79 A CB -0.869 18.173 19.000 0.069 0.000 0.818 79 A HN 0.806 nan 8.150 nan 0.000 0.445 80 Y N 0.714 121.008 120.300 -0.011 0.000 2.114 80 Y HA -0.189 4.360 4.550 -0.001 0.000 0.284 80 Y C 2.329 178.151 175.900 -0.130 0.000 1.143 80 Y CA 2.042 60.100 58.100 -0.070 0.000 1.135 80 Y CB -0.538 37.904 38.460 -0.030 0.000 0.980 80 Y HN 0.055 nan 8.280 nan 0.000 0.499 81 V N -0.374 119.577 119.914 0.061 0.000 2.282 81 V HA -0.376 3.743 4.120 -0.001 0.000 0.249 81 V C 2.392 178.411 176.094 -0.125 0.000 1.057 81 V CA 1.973 64.274 62.300 0.002 0.000 1.032 81 V CB -1.147 30.835 31.823 0.266 0.000 0.645 81 V HN 0.410 nan 8.190 nan 0.000 0.447 82 V N 0.443 120.348 119.914 -0.016 0.000 2.261 82 V HA -0.333 3.786 4.120 -0.001 0.000 0.246 82 V C 2.318 178.330 176.094 -0.138 0.000 1.047 82 V CA 2.536 64.846 62.300 0.017 0.000 1.015 82 V CB -0.826 31.038 31.823 0.068 0.000 0.642 82 V HN 0.667 nan 8.190 nan 0.000 0.446 83 D N -0.701 119.571 120.400 -0.212 0.000 2.116 83 D HA -0.222 4.417 4.640 -0.001 0.000 0.193 83 D C 2.263 178.284 176.300 -0.465 0.000 0.998 83 D CA 1.420 55.255 54.000 -0.276 0.000 0.836 83 D CB -0.076 40.578 40.800 -0.243 0.000 0.951 83 D HN 0.325 nan 8.370 nan 0.000 0.449 84 Q N -0.386 118.933 119.800 -0.802 0.000 2.167 84 Q HA -0.046 4.293 4.340 -0.001 0.000 0.202 84 Q C 2.194 177.484 176.000 -1.183 0.000 0.970 84 Q CA 1.241 56.311 55.803 -1.222 0.000 0.855 84 Q CB -0.329 27.120 28.738 -2.147 0.000 0.911 84 Q HN 0.432 nan 8.270 nan 0.000 0.438 85 A N 0.942 123.307 122.820 -0.758 0.000 1.968 85 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 85 A C 1.939 179.437 177.584 -0.144 0.000 1.169 85 A CA 0.959 52.830 52.037 -0.277 0.000 0.638 85 A CB -0.132 18.909 19.000 0.067 0.000 0.812 85 A HN 0.161 nan 8.150 nan 0.000 0.446 86 E N 0.427 120.531 120.200 -0.161 0.000 2.106 86 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 86 E C 1.632 178.162 176.600 -0.116 0.000 0.984 86 E CA 1.181 57.526 56.400 -0.092 0.000 0.806 86 E CB -0.177 29.466 29.700 -0.096 0.000 0.750 86 E HN 0.688 nan 8.360 nan 0.000 0.458 87 K N -0.883 119.394 120.400 -0.204 0.000 2.400 87 K HA 0.124 4.443 4.320 -0.001 0.000 0.194 87 K C 0.982 177.493 176.600 -0.148 0.000 1.033 87 K CA 0.579 56.759 56.287 -0.179 0.000 1.021 87 K CB 0.630 32.994 32.500 -0.227 0.000 0.808 87 K HN 0.160 nan 8.250 nan 0.000 0.505 88 G N 1.332 110.032 108.800 -0.166 0.000 2.142 88 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.225 88 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.225 88 G C -0.442 174.509 174.900 0.085 0.000 1.015 88 G CA -0.275 44.818 45.100 -0.013 0.000 0.716 88 G HN 0.273 nan 8.290 nan 0.000 0.508 89 W N 0.000 121.246 121.300 -0.090 0.000 2.388 89 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 89 W CA 0.000 57.291 57.345 -0.091 0.000 1.226 89 W CB 0.000 29.417 29.460 -0.072 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535