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 3huz_1_2 DATA FIRST_RESID 2 DATA SEQUENCE KLSEVRKQLE EARKLSPVEL EKLVREKKRE LMELRFQASI GQLSQNHKIR DATA SEQUENCE DLKRQIARLL TVLNEKRRQN A 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 2 K HA 0.000 nan 4.320 nan 0.000 0.000 2 K C 0.000 176.610 176.600 0.017 0.000 0.000 2 K CA 0.000 56.302 56.287 0.024 0.000 0.000 2 K CB 0.000 32.521 32.500 0.036 0.000 0.000 3 L N 1.694 122.927 121.223 0.016 0.000 2.034 3 L HA -0.259 4.081 4.340 -0.000 0.000 0.217 3 L C 1.472 178.348 176.870 0.009 0.000 1.077 3 L CA 2.478 57.325 54.840 0.012 0.000 0.769 3 L CB -0.411 41.655 42.059 0.010 0.000 0.890 3 L HN 0.431 nan 8.230 nan 0.000 0.435 4 S N -0.220 115.485 115.700 0.009 0.000 2.398 4 S HA -0.301 4.169 4.470 -0.000 0.000 0.220 4 S C 1.641 176.244 174.600 0.006 0.000 1.038 4 S CA 1.839 60.043 58.200 0.007 0.000 1.080 4 S CB -0.510 62.694 63.200 0.007 0.000 1.039 4 S HN 0.478 nan 8.310 nan 0.000 0.419 5 E N 0.312 120.516 120.200 0.007 0.000 2.233 5 E HA -0.156 4.194 4.350 -0.000 0.000 0.199 5 E C 1.965 178.567 176.600 0.004 0.000 1.004 5 E CA 0.922 57.325 56.400 0.005 0.000 0.819 5 E CB -0.269 29.434 29.700 0.005 0.000 0.738 5 E HN 0.233 nan 8.360 nan 0.000 0.478 6 V N 1.513 121.430 119.914 0.005 0.000 2.223 6 V HA -0.333 3.787 4.120 -0.000 0.000 0.244 6 V C 2.426 178.522 176.094 0.003 0.000 1.045 6 V CA 2.414 64.717 62.300 0.004 0.000 1.000 6 V CB -0.619 31.208 31.823 0.006 0.000 0.635 6 V HN 0.376 nan 8.190 nan 0.000 0.445 7 R N 0.513 121.015 120.500 0.003 0.000 2.139 7 R HA -0.201 4.139 4.340 -0.000 0.000 0.243 7 R C 2.146 178.447 176.300 0.002 0.000 1.145 7 R CA 1.552 57.654 56.100 0.002 0.000 0.976 7 R CB -0.519 29.782 30.300 0.003 0.000 0.866 7 R HN 0.342 nan 8.270 nan 0.000 0.449 8 K N 1.397 121.799 120.400 0.002 0.000 1.973 8 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 8 K C 2.190 178.790 176.600 -0.000 0.000 1.047 8 K CA 1.936 58.223 56.287 0.001 0.000 0.937 8 K CB -0.562 31.938 32.500 0.001 0.000 0.721 8 K HN 0.428 nan 8.250 nan 0.000 0.440 9 Q N 0.555 120.355 119.800 -0.000 0.000 2.142 9 Q HA -0.221 4.119 4.340 -0.000 0.000 0.213 9 Q C 2.303 178.302 176.000 -0.002 0.000 1.004 9 Q CA 1.920 57.722 55.803 -0.002 0.000 0.883 9 Q CB -0.375 28.361 28.738 -0.002 0.000 0.939 9 Q HN 0.290 nan 8.270 nan 0.000 0.413 10 L N -0.145 121.077 121.223 -0.001 0.000 1.993 10 L HA -0.157 4.183 4.340 -0.000 0.000 0.206 10 L C 2.457 179.327 176.870 -0.001 0.000 1.074 10 L CA 1.219 56.059 54.840 -0.001 0.000 0.746 10 L CB -0.797 41.263 42.059 0.000 0.000 0.896 10 L HN 0.280 nan 8.230 nan 0.000 0.435 11 E N 0.328 120.528 120.200 -0.000 0.000 2.136 11 E HA -0.335 4.015 4.350 -0.000 0.000 0.208 11 E C 2.122 178.721 176.600 -0.001 0.000 1.035 11 E CA 2.117 58.517 56.400 -0.000 0.000 0.838 11 E CB 0.006 29.706 29.700 0.000 0.000 0.748 11 E HN 0.423 nan 8.360 nan 0.000 0.459 12 E N -0.764 119.435 120.200 -0.001 0.000 2.046 12 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 12 E C 2.034 178.633 176.600 -0.002 0.000 0.982 12 E CA 0.650 57.049 56.400 -0.002 0.000 0.800 12 E CB -0.113 29.586 29.700 -0.002 0.000 0.756 12 E HN 0.337 nan 8.360 nan 0.000 0.449 13 A N 1.939 124.757 122.820 -0.002 0.000 1.884 13 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 13 A C 1.990 179.573 177.584 -0.002 0.000 1.197 13 A CA 1.670 53.705 52.037 -0.003 0.000 0.637 13 A CB -0.624 18.375 19.000 -0.003 0.000 0.827 13 A HN 0.123 nan 8.150 nan 0.000 0.450 14 R N 0.630 121.129 120.500 -0.002 0.000 2.227 14 R HA -0.204 4.136 4.340 -0.000 0.000 0.259 14 R C 0.864 177.163 176.300 -0.001 0.000 1.139 14 R CA 2.065 58.164 56.100 -0.001 0.000 0.969 14 R CB -0.945 29.355 30.300 -0.001 0.000 0.903 14 R HN 0.850 nan 8.270 nan 0.000 0.452 15 K N 0.947 121.346 120.400 -0.002 0.000 2.598 15 K HA 0.200 4.520 4.320 -0.000 0.000 0.226 15 K C 0.513 177.112 176.600 -0.002 0.000 1.156 15 K CA -0.224 56.062 56.287 -0.002 0.000 1.122 15 K CB 0.570 33.069 32.500 -0.001 0.000 1.739 15 K HN -0.032 nan 8.250 nan 0.000 0.472 16 L N 0.948 122.170 121.223 -0.002 0.000 2.731 16 L HA 0.118 4.458 4.340 -0.000 0.000 0.240 16 L C -0.069 176.799 176.870 -0.003 0.000 1.120 16 L CA 0.413 55.251 54.840 -0.003 0.000 0.913 16 L CB -0.240 41.817 42.059 -0.003 0.000 1.213 16 L HN 0.848 nan 8.230 nan 0.000 0.515 17 S N -0.198 115.501 115.700 -0.003 0.000 3.235 17 S HA -0.080 4.390 4.470 -0.000 0.000 0.853 17 S C -1.838 172.760 174.600 -0.003 0.000 1.080 17 S CA 0.002 58.200 58.200 -0.003 0.000 1.163 17 S CB -0.635 62.563 63.200 -0.003 0.000 0.812 17 S HN 0.246 nan 8.310 nan 0.000 0.260 18 P HA -0.070 nan 4.420 nan 0.000 0.210 18 P C 1.692 178.990 177.300 -0.003 0.000 1.191 18 P CA 2.168 65.266 63.100 -0.003 0.000 0.917 18 P CB -0.347 31.352 31.700 -0.002 0.000 0.778 19 V N 0.968 120.880 119.914 -0.003 0.000 2.282 19 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 19 V C 2.938 179.030 176.094 -0.004 0.000 1.057 19 V CA 2.585 64.883 62.300 -0.004 0.000 1.032 19 V CB -1.597 30.224 31.823 -0.004 0.000 0.645 19 V HN 0.194 nan 8.190 nan 0.000 0.447 20 E N 0.493 120.690 120.200 -0.004 0.000 2.031 20 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 20 E C 2.084 178.681 176.600 -0.005 0.000 0.994 20 E CA 1.676 58.073 56.400 -0.005 0.000 0.800 20 E CB -0.573 29.124 29.700 -0.004 0.000 0.752 20 E HN 0.463 nan 8.360 nan 0.000 0.447 21 L N 0.792 122.012 121.223 -0.005 0.000 1.952 21 L HA -0.380 3.960 4.340 -0.000 0.000 0.231 21 L C 2.616 179.482 176.870 -0.006 0.000 1.088 21 L CA 2.778 57.615 54.840 -0.005 0.000 0.802 21 L CB -0.853 41.203 42.059 -0.004 0.000 0.903 21 L HN 0.471 nan 8.230 nan 0.000 0.439 22 E N -0.085 120.112 120.200 -0.005 0.000 2.086 22 E HA -0.345 4.005 4.350 -0.000 0.000 0.205 22 E C 1.913 178.508 176.600 -0.008 0.000 1.027 22 E CA 1.928 58.324 56.400 -0.006 0.000 0.830 22 E CB -0.557 29.140 29.700 -0.005 0.000 0.751 22 E HN 0.535 nan 8.360 nan 0.000 0.456 23 K N 0.465 120.861 120.400 -0.008 0.000 2.071 23 K HA -0.260 4.060 4.320 -0.000 0.000 0.217 23 K C 2.263 178.857 176.600 -0.011 0.000 1.054 23 K CA 1.904 58.186 56.287 -0.009 0.000 0.937 23 K CB -0.570 31.925 32.500 -0.009 0.000 0.719 23 K HN 0.104 nan 8.250 nan 0.000 0.454 24 L N 1.385 122.602 121.223 -0.010 0.000 1.963 24 L HA -0.281 4.059 4.340 -0.000 0.000 0.220 24 L C 2.188 179.051 176.870 -0.012 0.000 1.076 24 L CA 1.703 56.536 54.840 -0.011 0.000 0.772 24 L CB -0.647 41.407 42.059 -0.009 0.000 0.892 24 L HN 0.034 nan 8.230 nan 0.000 0.435 25 V N 0.048 119.955 119.914 -0.011 0.000 2.226 25 V HA -0.468 3.652 4.120 -0.000 0.000 0.254 25 V C 2.633 178.719 176.094 -0.013 0.000 1.065 25 V CA 2.674 64.968 62.300 -0.011 0.000 1.039 25 V CB -1.045 30.773 31.823 -0.008 0.000 0.653 25 V HN 0.524 nan 8.190 nan 0.000 0.450 26 R N -0.350 120.142 120.500 -0.013 0.000 2.133 26 R HA -0.307 4.033 4.340 -0.000 0.000 0.245 26 R C 2.322 178.610 176.300 -0.022 0.000 1.137 26 R CA 2.272 58.362 56.100 -0.016 0.000 0.947 26 R CB -0.552 29.738 30.300 -0.016 0.000 0.865 26 R HN 0.570 nan 8.270 nan 0.000 0.437 27 E N 0.769 120.956 120.200 -0.022 0.000 2.049 27 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 27 E C 1.915 178.499 176.600 -0.027 0.000 1.007 27 E CA 1.539 57.924 56.400 -0.026 0.000 0.809 27 E CB 0.081 29.768 29.700 -0.022 0.000 0.749 27 E HN 0.089 nan 8.360 nan 0.000 0.450 28 K N 0.469 120.856 120.400 -0.022 0.000 2.044 28 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 28 K C 1.970 178.556 176.600 -0.023 0.000 1.049 28 K CA 1.330 57.604 56.287 -0.022 0.000 0.927 28 K CB -0.287 32.203 32.500 -0.017 0.000 0.713 28 K HN 0.125 nan 8.250 nan 0.000 0.443 29 K N 0.544 120.932 120.400 -0.021 0.000 2.097 29 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 29 K C 2.208 178.791 176.600 -0.029 0.000 1.049 29 K CA 0.770 57.046 56.287 -0.019 0.000 0.933 29 K CB -0.243 32.249 32.500 -0.014 0.000 0.717 29 K HN 0.197 nan 8.250 nan 0.000 0.442 30 R N 1.852 122.329 120.500 -0.039 0.000 2.083 30 R HA -0.157 4.183 4.340 -0.000 0.000 0.237 30 R C 1.888 178.147 176.300 -0.067 0.000 1.137 30 R CA 1.706 57.769 56.100 -0.060 0.000 0.951 30 R CB -0.035 30.229 30.300 -0.059 0.000 0.851 30 R HN 0.270 nan 8.270 nan 0.000 0.434 31 E N 0.701 120.871 120.200 -0.050 0.000 2.160 31 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 31 E C 2.092 178.669 176.600 -0.037 0.000 0.991 31 E CA 1.209 57.582 56.400 -0.046 0.000 0.810 31 E CB -0.211 29.467 29.700 -0.036 0.000 0.742 31 E HN 0.406 nan 8.360 nan 0.000 0.466 32 L N 0.494 121.700 121.223 -0.028 0.000 2.017 32 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 32 L C 2.536 179.411 176.870 0.009 0.000 1.073 32 L CA 1.152 55.987 54.840 -0.008 0.000 0.745 32 L CB -0.109 41.948 42.059 -0.003 0.000 0.894 32 L HN 0.255 nan 8.230 nan 0.000 0.432 33 M N -0.390 119.199 119.600 -0.017 0.000 2.059 33 M HA -0.298 4.182 4.480 -0.000 0.000 0.259 33 M C 2.099 178.367 176.300 -0.054 0.000 1.072 33 M CA 2.173 57.465 55.300 -0.014 0.000 1.117 33 M CB -0.159 32.370 32.600 -0.118 0.000 1.320 33 M HN 0.188 nan 8.290 nan 0.000 0.408 34 E N 0.442 120.531 120.200 -0.185 0.000 2.114 34 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 34 E C 1.875 178.491 176.600 0.025 0.000 1.008 34 E CA 1.585 57.880 56.400 -0.176 0.000 0.810 34 E CB -0.389 29.229 29.700 -0.138 0.000 0.739 34 E HN 0.532 nan 8.360 nan 0.000 0.456 35 L N -0.175 121.063 121.223 0.025 0.000 2.046 35 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 35 L C 2.551 179.480 176.870 0.098 0.000 1.077 35 L CA 1.344 56.212 54.840 0.048 0.000 0.747 35 L CB -0.205 41.862 42.059 0.013 0.000 0.896 35 L HN 0.161 nan 8.230 nan 0.000 0.432 36 R N -1.014 119.567 120.500 0.135 0.000 2.080 36 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 36 R C 2.235 178.646 176.300 0.185 0.000 1.137 36 R CA 1.589 57.776 56.100 0.145 0.000 0.943 36 R CB -0.576 29.823 30.300 0.166 0.000 0.846 36 R HN 0.154 nan 8.270 nan 0.000 0.431 37 F N 2.056 122.004 119.950 -0.003 0.000 2.085 37 F HA -0.352 4.175 4.527 -0.000 0.000 0.299 37 F C 2.758 178.558 175.800 -0.000 0.000 1.096 37 F CA 1.672 59.671 58.000 -0.002 0.000 1.227 37 F CB -0.693 38.306 39.000 -0.002 0.000 0.983 37 F HN 0.082 nan 8.300 nan 0.000 0.482 38 Q N -0.038 119.875 119.800 0.188 0.000 2.014 38 Q HA -0.252 4.088 4.340 -0.000 0.000 0.207 38 Q C 2.563 178.595 176.000 0.054 0.000 0.993 38 Q CA 1.827 57.689 55.803 0.099 0.000 0.850 38 Q CB -1.400 27.383 28.738 0.075 0.000 0.916 38 Q HN 0.469 nan 8.270 nan 0.000 0.417 39 A N 2.060 124.909 122.820 0.049 0.000 1.873 39 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 39 A C 2.491 180.074 177.584 -0.002 0.000 1.193 39 A CA 2.812 54.864 52.037 0.025 0.000 0.629 39 A CB -1.001 18.015 19.000 0.027 0.000 0.826 39 A HN 0.570 nan 8.150 nan 0.000 0.447 40 S N 0.826 116.510 115.700 -0.026 0.000 2.407 40 S HA -0.201 4.269 4.470 -0.000 0.000 0.235 40 S C 1.359 175.918 174.600 -0.068 0.000 1.036 40 S CA 1.588 59.742 58.200 -0.077 0.000 1.013 40 S CB -1.029 62.063 63.200 -0.180 0.000 0.820 40 S HN 0.910 nan 8.310 nan 0.000 0.476 41 I N -1.297 119.245 120.570 -0.047 0.000 3.850 41 I HA 0.562 4.732 4.170 -0.000 0.000 0.333 41 I C 1.614 177.725 176.117 -0.011 0.000 1.511 41 I CA -0.267 61.014 61.300 -0.031 0.000 1.199 41 I CB -1.146 36.843 38.000 -0.018 0.000 1.217 41 I HN 0.340 nan 8.210 nan 0.000 0.423 42 G N 2.482 111.277 108.800 -0.009 0.000 2.987 42 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.363 42 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.363 42 G C 0.670 175.575 174.900 0.008 0.000 1.224 42 G CA 0.949 46.050 45.100 0.000 0.000 1.042 42 G HN 0.705 nan 8.290 nan 0.000 0.644 43 Q N 0.977 120.782 119.800 0.007 0.000 2.535 43 Q HA 0.225 4.565 4.340 -0.000 0.000 0.242 43 Q C 0.706 176.716 176.000 0.018 0.000 1.334 43 Q CA 0.699 56.509 55.803 0.012 0.000 0.890 43 Q CB -0.336 28.407 28.738 0.009 0.000 1.620 43 Q HN 0.616 nan 8.270 nan 0.000 0.532 44 L N 0.228 121.465 121.223 0.023 0.000 2.203 44 L HA 0.086 4.426 4.340 -0.000 0.000 0.254 44 L C 0.146 177.038 176.870 0.036 0.000 1.162 44 L CA 0.500 55.359 54.840 0.031 0.000 1.407 44 L CB -0.352 41.730 42.059 0.038 0.000 2.645 44 L HN 0.374 nan 8.230 nan 0.000 0.525 45 S N -0.278 115.443 115.700 0.036 0.000 2.767 45 S HA 0.682 5.152 4.470 -0.000 0.000 0.300 45 S C -0.536 174.094 174.600 0.050 0.000 1.123 45 S CA -0.099 58.126 58.200 0.042 0.000 0.992 45 S CB 1.387 64.612 63.200 0.042 0.000 1.138 45 S HN 0.234 nan 8.310 nan 0.000 0.550 46 Q N 2.161 122.001 119.800 0.067 0.000 3.147 46 Q HA 0.351 4.691 4.340 -0.000 0.000 0.224 46 Q C 0.032 176.143 176.000 0.184 0.000 0.901 46 Q CA -0.386 55.486 55.803 0.115 0.000 0.729 46 Q CB 0.705 29.530 28.738 0.146 0.000 1.363 46 Q HN 0.774 nan 8.270 nan 0.000 0.467 47 N N 1.549 120.333 118.700 0.141 0.000 0.988 47 N HA -0.355 4.385 4.740 -0.000 0.000 0.152 47 N C 1.286 176.904 175.510 0.180 0.000 0.332 47 N CA 2.401 55.539 53.050 0.147 0.000 0.943 47 N CB -0.996 37.568 38.487 0.129 0.000 1.651 47 N HN 0.836 nan 8.380 nan 0.000 0.477 48 H N 0.791 119.866 119.070 0.008 0.000 2.486 48 H HA -0.207 4.349 4.556 -0.000 0.000 0.289 48 H C 1.481 176.814 175.328 0.008 0.000 1.129 48 H CA 2.205 58.257 56.048 0.007 0.000 1.166 48 H CB -0.495 29.270 29.762 0.006 0.000 1.346 48 H HN 0.328 nan 8.280 nan 0.000 0.509 49 K N 0.718 120.807 120.400 -0.518 0.000 2.160 49 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 49 K C 2.442 178.934 176.600 -0.180 0.000 1.047 49 K CA 1.545 57.565 56.287 -0.445 0.000 0.930 49 K CB -0.095 32.266 32.500 -0.233 0.000 0.720 49 K HN 0.514 nan 8.250 nan 0.000 0.450 50 I N 0.265 120.786 120.570 -0.082 0.000 2.522 50 I HA -0.173 3.997 4.170 -0.000 0.000 0.240 50 I C 2.511 178.616 176.117 -0.020 0.000 1.078 50 I CA 0.518 61.799 61.300 -0.032 0.000 1.422 50 I CB -0.456 37.545 38.000 0.002 0.000 1.188 50 I HN 0.050 nan 8.210 nan 0.000 0.442 51 R N 1.467 121.968 120.500 0.000 0.000 2.103 51 R HA -0.255 4.085 4.340 -0.000 0.000 0.242 51 R C 1.681 177.981 176.300 -0.000 0.000 1.142 51 R CA 2.411 58.517 56.100 0.010 0.000 0.960 51 R CB -0.972 29.346 30.300 0.029 0.000 0.858 51 R HN 0.316 nan 8.270 nan 0.000 0.439 52 D N 0.543 120.935 120.400 -0.014 0.000 2.117 52 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 52 D C 2.045 178.326 176.300 -0.032 0.000 0.987 52 D CA 0.976 54.963 54.000 -0.021 0.000 0.829 52 D CB -0.013 40.761 40.800 -0.044 0.000 0.961 52 D HN 0.262 nan 8.370 nan 0.000 0.460 53 L N 0.111 121.304 121.223 -0.049 0.000 2.131 53 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 53 L C 2.180 179.038 176.870 -0.021 0.000 1.092 53 L CA 1.145 55.961 54.840 -0.039 0.000 0.759 53 L CB -0.183 41.849 42.059 -0.044 0.000 0.903 53 L HN 0.069 nan 8.230 nan 0.000 0.435 54 K N -0.295 120.097 120.400 -0.014 0.000 2.009 54 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 54 K C 2.160 178.757 176.600 -0.004 0.000 1.049 54 K CA 1.514 57.798 56.287 -0.005 0.000 0.929 54 K CB -0.136 32.365 32.500 0.000 0.000 0.714 54 K HN 0.224 nan 8.250 nan 0.000 0.440 55 R N 1.313 121.811 120.500 -0.003 0.000 2.080 55 R HA -0.126 4.214 4.340 -0.000 0.000 0.236 55 R C 2.400 178.699 176.300 -0.003 0.000 1.137 55 R CA 1.540 57.639 56.100 -0.001 0.000 0.943 55 R CB -0.462 29.839 30.300 0.002 0.000 0.846 55 R HN 0.329 nan 8.270 nan 0.000 0.431 56 Q N 0.193 119.989 119.800 -0.007 0.000 2.118 56 Q HA -0.238 4.102 4.340 -0.000 0.000 0.211 56 Q C 1.969 177.965 176.000 -0.007 0.000 0.998 56 Q CA 1.605 57.403 55.803 -0.008 0.000 0.872 56 Q CB -0.454 28.276 28.738 -0.013 0.000 0.925 56 Q HN 0.315 nan 8.270 nan 0.000 0.414 57 I N 1.220 121.785 120.570 -0.008 0.000 2.032 57 I HA -0.321 3.849 4.170 -0.000 0.000 0.231 57 I C 2.539 178.654 176.117 -0.004 0.000 1.035 57 I CA 1.526 62.822 61.300 -0.006 0.000 1.312 57 I CB -2.003 35.993 38.000 -0.005 0.000 1.041 57 I HN 0.191 nan 8.210 nan 0.000 0.390 58 A N 1.463 124.281 122.820 -0.002 0.000 1.879 58 A HA -0.364 3.956 4.320 -0.000 0.000 0.234 58 A C 2.433 180.017 177.584 -0.001 0.000 1.742 58 A CA 3.453 55.490 52.037 -0.001 0.000 0.775 58 A CB -1.341 17.659 19.000 0.000 0.000 0.849 58 A HN 0.496 nan 8.150 nan 0.000 0.487 59 R N -0.928 119.571 120.500 -0.001 0.000 2.191 59 R HA -0.253 4.087 4.340 -0.000 0.000 0.248 59 R C 2.216 178.515 176.300 -0.002 0.000 1.127 59 R CA 2.000 58.099 56.100 -0.001 0.000 0.943 59 R CB -0.958 29.341 30.300 -0.001 0.000 0.891 59 R HN 0.622 nan 8.270 nan 0.000 0.439 60 L N 0.580 121.801 121.223 -0.003 0.000 2.051 60 L HA -0.258 4.082 4.340 -0.000 0.000 0.214 60 L C 2.523 179.391 176.870 -0.003 0.000 1.076 60 L CA 1.414 56.252 54.840 -0.004 0.000 0.758 60 L CB -0.442 41.614 42.059 -0.005 0.000 0.890 60 L HN 0.218 nan 8.230 nan 0.000 0.433 61 L N -1.402 119.819 121.223 -0.002 0.000 2.023 61 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 61 L C 2.590 179.459 176.870 -0.001 0.000 1.073 61 L CA 1.580 56.419 54.840 -0.002 0.000 0.745 61 L CB -0.976 41.082 42.059 -0.001 0.000 0.900 61 L HN 0.186 nan 8.230 nan 0.000 0.435 62 T N -0.233 114.320 114.554 -0.001 0.000 2.570 62 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 62 T C 1.966 176.665 174.700 -0.001 0.000 1.071 62 T CA 1.936 64.036 62.100 -0.000 0.000 1.172 62 T CB -0.570 68.298 68.868 0.000 0.000 0.864 62 T HN 0.058 nan 8.240 nan 0.000 0.421 63 V N 2.805 122.719 119.914 -0.001 0.000 2.252 63 V HA -0.184 3.936 4.120 -0.000 0.000 0.249 63 V C 2.542 178.635 176.094 -0.001 0.000 1.056 63 V CA 1.760 64.059 62.300 -0.001 0.000 1.022 63 V CB -1.065 30.757 31.823 -0.001 0.000 0.641 63 V HN 0.438 nan 8.190 nan 0.000 0.445 64 L N 0.635 121.857 121.223 -0.002 0.000 2.021 64 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 64 L C 2.183 179.053 176.870 -0.001 0.000 1.074 64 L CA 2.901 57.740 54.840 -0.002 0.000 0.760 64 L CB -1.345 40.713 42.059 -0.002 0.000 0.889 64 L HN 0.423 nan 8.230 nan 0.000 0.433 65 N N 0.358 119.058 118.700 -0.001 0.000 2.058 65 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 65 N C 1.792 177.301 175.510 -0.001 0.000 1.037 65 N CA 1.936 54.986 53.050 -0.001 0.000 0.848 65 N CB -0.155 38.332 38.487 -0.000 0.000 1.021 65 N HN 0.605 nan 8.380 nan 0.000 0.422 66 E N 0.080 120.280 120.200 -0.000 0.000 2.209 66 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 66 E C 1.230 177.830 176.600 -0.001 0.000 0.993 66 E CA 0.889 57.288 56.400 -0.000 0.000 0.819 66 E CB -0.105 29.595 29.700 -0.000 0.000 0.745 66 E HN 0.182 nan 8.360 nan 0.000 0.477 67 K N 0.642 121.042 120.400 -0.001 0.000 2.148 67 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 67 K C 2.057 178.656 176.600 -0.001 0.000 1.050 67 K CA 0.821 57.107 56.287 -0.001 0.000 0.942 67 K CB -0.062 32.438 32.500 -0.001 0.000 0.724 67 K HN 0.185 nan 8.250 nan 0.000 0.446 68 R N 0.207 120.706 120.500 -0.001 0.000 2.127 68 R HA 0.045 4.385 4.340 -0.000 0.000 0.217 68 R C 1.432 177.732 176.300 -0.001 0.000 1.074 68 R CA 0.355 56.455 56.100 -0.001 0.000 0.991 68 R CB -0.270 30.029 30.300 -0.001 0.000 0.895 68 R HN 0.089 nan 8.270 nan 0.000 0.450 69 R N 2.116 122.616 120.500 -0.000 0.000 3.441 69 R HA -0.056 4.284 4.340 -0.000 0.000 0.225 69 R C 1.201 177.501 176.300 -0.000 0.000 1.756 69 R CA 0.412 56.511 56.100 -0.000 0.000 1.504 69 R CB -0.032 30.268 30.300 -0.000 0.000 1.183 69 R HN 0.468 nan 8.270 nan 0.000 0.567 70 Q N -3.678 116.122 119.800 -0.000 0.000 2.241 70 Q HA 0.027 4.367 4.340 -0.000 0.000 0.184 70 Q C 0.856 176.855 176.000 -0.001 0.000 0.712 70 Q CA -0.560 55.242 55.803 -0.000 0.000 0.863 70 Q CB -0.273 28.465 28.738 -0.000 0.000 1.256 70 Q HN 0.036 nan 8.270 nan 0.000 0.409 71 N N 1.491 120.190 118.700 -0.001 0.000 2.290 71 N HA 0.138 4.878 4.740 -0.000 0.000 0.179 71 N C 0.796 176.305 175.510 -0.001 0.000 1.016 71 N CA 1.096 54.145 53.050 -0.001 0.000 0.871 71 N CB 0.212 38.699 38.487 -0.001 0.000 0.987 71 N HN 0.427 nan 8.380 nan 0.000 0.431 72 A N 0.000 122.820 122.820 -0.001 0.000 0.000 72 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 72 A CA 0.000 52.037 52.037 -0.001 0.000 0.000 72 A CB 0.000 19.000 19.000 -0.001 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000