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 2xtg_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 56.300 56.287 0.023 0.000 0.000 2 K CB 0.000 32.517 32.500 0.029 0.000 0.000 3 L N 1.916 123.147 121.223 0.013 0.000 2.089 3 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 3 L C 1.922 178.798 176.870 0.009 0.000 1.079 3 L CA 2.416 57.263 54.840 0.010 0.000 0.758 3 L CB -0.360 41.704 42.059 0.008 0.000 0.891 3 L HN 0.558 nan 8.230 nan 0.000 0.433 4 S N -0.840 114.865 115.700 0.009 0.000 2.338 4 S HA -0.234 4.236 4.470 -0.000 0.000 0.218 4 S C 1.609 176.214 174.600 0.008 0.000 1.032 4 S CA 1.095 59.299 58.200 0.007 0.000 0.999 4 S CB -0.635 62.569 63.200 0.007 0.000 0.905 4 S HN 0.501 nan 8.310 nan 0.000 0.439 5 E N 0.998 121.204 120.200 0.010 0.000 2.172 5 E HA -0.207 4.143 4.350 -0.000 0.000 0.213 5 E C 2.167 178.772 176.600 0.008 0.000 1.051 5 E CA 1.841 58.247 56.400 0.010 0.000 0.860 5 E CB -0.819 28.890 29.700 0.014 0.000 0.755 5 E HN 0.503 nan 8.360 nan 0.000 0.462 6 V N 0.944 120.863 119.914 0.009 0.000 2.261 6 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 6 V C 2.228 178.326 176.094 0.006 0.000 1.047 6 V CA 2.020 64.325 62.300 0.008 0.000 1.015 6 V CB -0.599 31.229 31.823 0.009 0.000 0.642 6 V HN 0.207 nan 8.190 nan 0.000 0.446 7 R N -0.005 120.498 120.500 0.006 0.000 2.170 7 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 7 R C 2.372 178.674 176.300 0.004 0.000 1.145 7 R CA 1.603 57.706 56.100 0.004 0.000 0.984 7 R CB -0.357 29.946 30.300 0.004 0.000 0.869 7 R HN 0.509 nan 8.270 nan 0.000 0.455 8 K N 0.955 121.358 120.400 0.004 0.000 1.973 8 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 8 K C 2.149 178.751 176.600 0.003 0.000 1.045 8 K CA 1.516 57.805 56.287 0.003 0.000 0.937 8 K CB -0.013 32.489 32.500 0.004 0.000 0.721 8 K HN 0.140 nan 8.250 nan 0.000 0.438 9 Q N 0.612 120.413 119.800 0.003 0.000 2.065 9 Q HA -0.265 4.075 4.340 -0.000 0.000 0.213 9 Q C 2.235 178.236 176.000 0.002 0.000 1.012 9 Q CA 2.244 58.048 55.803 0.002 0.000 0.876 9 Q CB -0.347 28.392 28.738 0.002 0.000 0.954 9 Q HN 0.306 nan 8.270 nan 0.000 0.413 10 L N 0.453 121.677 121.223 0.002 0.000 1.933 10 L HA -0.283 4.057 4.340 -0.000 0.000 0.220 10 L C 2.418 179.289 176.870 0.002 0.000 1.078 10 L CA 1.671 56.513 54.840 0.002 0.000 0.773 10 L CB -0.650 41.411 42.059 0.003 0.000 0.890 10 L HN 0.345 nan 8.230 nan 0.000 0.434 11 E N -0.251 119.950 120.200 0.002 0.000 2.108 11 E HA -0.300 4.050 4.350 -0.000 0.000 0.203 11 E C 2.064 178.664 176.600 0.001 0.000 1.022 11 E CA 1.833 58.234 56.400 0.002 0.000 0.823 11 E CB -0.180 29.521 29.700 0.002 0.000 0.744 11 E HN 0.523 nan 8.360 nan 0.000 0.456 12 E N -0.173 120.028 120.200 0.001 0.000 2.153 12 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 12 E C 1.936 178.536 176.600 0.000 0.000 0.988 12 E CA 0.886 57.287 56.400 0.001 0.000 0.811 12 E CB -0.024 29.677 29.700 0.001 0.000 0.746 12 E HN 0.235 nan 8.360 nan 0.000 0.466 13 A N 1.146 123.967 122.820 0.000 0.000 1.943 13 A HA -0.023 4.297 4.320 -0.000 0.000 0.213 13 A C 1.911 179.495 177.584 0.000 0.000 1.181 13 A CA 0.213 52.251 52.037 0.000 0.000 0.653 13 A CB -0.032 18.968 19.000 0.000 0.000 0.833 13 A HN 0.006 nan 8.150 nan 0.000 0.451 14 R N 0.635 121.135 120.500 0.001 0.000 2.303 14 R HA -0.120 4.220 4.340 -0.000 0.000 0.225 14 R C 0.347 176.647 176.300 0.000 0.000 1.114 14 R CA 1.438 57.539 56.100 0.001 0.000 1.007 14 R CB -0.395 29.905 30.300 0.001 0.000 0.861 14 R HN 0.756 nan 8.270 nan 0.000 0.471 15 K N 0.187 120.587 120.400 0.000 0.000 3.109 15 K HA 0.234 4.554 4.320 -0.000 0.000 0.214 15 K C 0.629 177.228 176.600 -0.000 0.000 1.196 15 K CA -0.087 56.200 56.287 -0.000 0.000 1.115 15 K CB 0.323 32.823 32.500 0.000 0.000 1.103 15 K HN 0.032 nan 8.250 nan 0.000 0.467 16 L N 0.717 121.939 121.223 -0.000 0.000 3.086 16 L HA 0.117 4.457 4.340 -0.000 0.000 0.274 16 L C -0.364 176.505 176.870 -0.001 0.000 1.184 16 L CA -0.355 54.484 54.840 -0.001 0.000 1.002 16 L CB 0.214 42.273 42.059 -0.001 0.000 1.383 16 L HN 0.661 nan 8.230 nan 0.000 0.582 17 S N -0.683 115.017 115.700 -0.001 0.000 3.547 17 S HA -0.116 4.354 4.470 -0.000 0.000 0.832 17 S C -1.863 172.737 174.600 -0.001 0.000 1.254 17 S CA -0.158 58.042 58.200 -0.001 0.000 0.991 17 S CB -1.504 61.695 63.200 -0.001 0.000 0.544 17 S HN 0.148 nan 8.310 nan 0.000 0.369 18 P HA -0.121 nan 4.420 nan 0.000 0.199 18 P C 1.828 179.128 177.300 -0.001 0.000 1.118 18 P CA 1.803 64.903 63.100 -0.001 0.000 0.913 18 P CB -0.654 31.046 31.700 -0.001 0.000 0.738 19 V N 0.893 120.807 119.914 -0.001 0.000 2.308 19 V HA -0.373 3.747 4.120 -0.000 0.000 0.252 19 V C 2.653 178.746 176.094 -0.002 0.000 1.066 19 V CA 3.094 65.393 62.300 -0.002 0.000 1.104 19 V CB -2.232 29.590 31.823 -0.002 0.000 0.786 19 V HN 0.289 nan 8.190 nan 0.000 0.473 20 E N 0.422 120.620 120.200 -0.002 0.000 2.059 20 E HA -0.290 4.060 4.350 -0.000 0.000 0.237 20 E C 1.811 178.409 176.600 -0.002 0.000 1.023 20 E CA 2.645 59.043 56.400 -0.002 0.000 0.918 20 E CB -0.959 28.740 29.700 -0.002 0.000 0.824 20 E HN 0.446 nan 8.360 nan 0.000 0.534 21 L N 0.097 121.319 121.223 -0.002 0.000 2.241 21 L HA -0.447 3.893 4.340 -0.000 0.000 0.244 21 L C 2.648 179.517 176.870 -0.002 0.000 1.128 21 L CA 2.580 57.419 54.840 -0.002 0.000 0.849 21 L CB -0.974 41.084 42.059 -0.001 0.000 0.965 21 L HN 0.476 nan 8.230 nan 0.000 0.444 22 E N -0.232 119.967 120.200 -0.002 0.000 2.035 22 E HA -0.306 4.044 4.350 -0.000 0.000 0.204 22 E C 2.016 178.614 176.600 -0.003 0.000 1.025 22 E CA 1.905 58.304 56.400 -0.002 0.000 0.835 22 E CB -0.322 29.377 29.700 -0.002 0.000 0.764 22 E HN 0.508 nan 8.360 nan 0.000 0.457 23 K N 0.669 121.067 120.400 -0.004 0.000 2.228 23 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 23 K C 2.293 178.889 176.600 -0.006 0.000 1.045 23 K CA 0.879 57.163 56.287 -0.005 0.000 0.931 23 K CB -0.273 32.224 32.500 -0.005 0.000 0.727 23 K HN 0.209 nan 8.250 nan 0.000 0.458 24 L N 0.786 122.006 121.223 -0.005 0.000 1.973 24 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 24 L C 2.200 179.066 176.870 -0.006 0.000 1.073 24 L CA 1.165 56.002 54.840 -0.006 0.000 0.746 24 L CB -0.313 41.743 42.059 -0.004 0.000 0.891 24 L HN -0.094 nan 8.230 nan 0.000 0.433 25 V N 0.325 120.236 119.914 -0.005 0.000 2.278 25 V HA -0.341 3.779 4.120 -0.000 0.000 0.251 25 V C 2.400 178.491 176.094 -0.005 0.000 1.062 25 V CA 1.993 64.290 62.300 -0.004 0.000 1.038 25 V CB -1.052 30.770 31.823 -0.002 0.000 0.646 25 V HN 0.471 nan 8.190 nan 0.000 0.447 26 R N -0.145 120.352 120.500 -0.006 0.000 2.425 26 R HA -0.111 4.229 4.340 -0.000 0.000 0.206 26 R C 1.529 177.822 176.300 -0.011 0.000 1.117 26 R CA 0.826 56.922 56.100 -0.007 0.000 1.098 26 R CB -0.179 30.117 30.300 -0.007 0.000 0.843 26 R HN 0.714 nan 8.270 nan 0.000 0.480 27 E N -1.072 119.121 120.200 -0.012 0.000 2.444 27 E HA 0.062 4.412 4.350 -0.000 0.000 0.209 27 E C 1.345 177.936 176.600 -0.015 0.000 0.806 27 E CA -0.377 56.014 56.400 -0.016 0.000 1.240 27 E CB 0.354 30.045 29.700 -0.015 0.000 1.238 27 E HN -0.038 nan 8.360 nan 0.000 0.591 28 K N 1.468 121.862 120.400 -0.011 0.000 2.147 28 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 28 K C 1.810 178.405 176.600 -0.007 0.000 1.049 28 K CA 0.900 57.181 56.287 -0.010 0.000 0.936 28 K CB 0.047 32.543 32.500 -0.006 0.000 0.722 28 K HN -0.008 nan 8.250 nan 0.000 0.446 29 K N 0.734 121.130 120.400 -0.006 0.000 1.974 29 K HA -0.136 4.184 4.320 -0.000 0.000 0.211 29 K C 2.093 178.689 176.600 -0.007 0.000 1.039 29 K CA 1.226 57.513 56.287 -0.000 0.000 0.947 29 K CB -0.597 31.903 32.500 0.001 0.000 0.735 29 K HN 0.158 nan 8.250 nan 0.000 0.441 30 R N 1.660 122.149 120.500 -0.018 0.000 2.198 30 R HA -0.211 4.129 4.340 -0.000 0.000 0.258 30 R C 1.765 178.038 176.300 -0.046 0.000 1.173 30 R CA 2.026 58.104 56.100 -0.038 0.000 0.991 30 R CB -0.222 30.053 30.300 -0.041 0.000 0.879 30 R HN 0.311 nan 8.270 nan 0.000 0.460 31 E N 0.588 120.770 120.200 -0.030 0.000 2.008 31 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 31 E C 2.152 178.745 176.600 -0.011 0.000 0.986 31 E CA 1.326 57.709 56.400 -0.027 0.000 0.807 31 E CB -0.259 29.428 29.700 -0.021 0.000 0.766 31 E HN 0.337 nan 8.360 nan 0.000 0.450 32 L N 1.033 122.257 121.223 0.001 0.000 1.991 32 L HA -0.316 4.024 4.340 -0.000 0.000 0.221 32 L C 2.807 179.711 176.870 0.056 0.000 1.079 32 L CA 1.654 56.505 54.840 0.020 0.000 0.778 32 L CB -0.292 41.778 42.059 0.018 0.000 0.893 32 L HN 0.322 nan 8.230 nan 0.000 0.437 33 M N -0.723 118.916 119.600 0.064 0.000 2.088 33 M HA -0.318 4.162 4.480 -0.000 0.000 0.256 33 M C 2.160 178.586 176.300 0.210 0.000 1.071 33 M CA 2.466 57.858 55.300 0.152 0.000 1.097 33 M CB -0.234 32.420 32.600 0.090 0.000 1.315 33 M HN 0.211 nan 8.290 nan 0.000 0.406 34 E N 0.538 120.730 120.200 -0.012 0.000 2.110 34 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 34 E C 1.906 178.545 176.600 0.064 0.000 0.988 34 E CA 1.480 57.819 56.400 -0.102 0.000 0.804 34 E CB -0.629 28.991 29.700 -0.134 0.000 0.745 34 E HN 0.660 nan 8.360 nan 0.000 0.458 35 L N 0.792 122.050 121.223 0.058 0.000 1.970 35 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 35 L C 2.711 179.633 176.870 0.087 0.000 1.071 35 L CA 2.387 57.257 54.840 0.051 0.000 0.751 35 L CB -0.433 41.637 42.059 0.018 0.000 0.889 35 L HN 0.211 nan 8.230 nan 0.000 0.432 36 R N -1.247 119.320 120.500 0.111 0.000 2.081 36 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 36 R C 2.217 178.593 176.300 0.126 0.000 1.131 36 R CA 1.693 57.850 56.100 0.096 0.000 0.960 36 R CB -1.315 29.027 30.300 0.070 0.000 0.856 36 R HN 0.207 nan 8.270 nan 0.000 0.436 37 F N 2.728 122.674 119.950 -0.007 0.000 2.082 37 F HA -0.324 4.203 4.527 0.000 0.000 0.298 37 F C 2.748 178.545 175.800 -0.004 0.000 1.091 37 F CA 2.733 60.730 58.000 -0.005 0.000 1.230 37 F CB -0.278 38.719 39.000 -0.005 0.000 0.983 37 F HN 0.299 nan 8.300 nan 0.000 0.485 38 Q N -0.968 118.949 119.800 0.195 0.000 2.302 38 Q HA 0.170 4.510 4.340 -0.000 0.000 0.202 38 Q C 1.920 177.951 176.000 0.052 0.000 0.936 38 Q CA 0.753 56.616 55.803 0.100 0.000 0.886 38 Q CB -0.564 28.226 28.738 0.087 0.000 0.986 38 Q HN 0.247 nan 8.270 nan 0.000 0.487 39 A N 1.570 124.420 122.820 0.049 0.000 2.259 39 A HA -0.106 4.214 4.320 -0.000 0.000 0.212 39 A C 1.986 179.574 177.584 0.007 0.000 1.178 39 A CA 1.324 53.376 52.037 0.025 0.000 0.734 39 A CB -0.408 18.606 19.000 0.024 0.000 0.774 39 A HN 0.538 nan 8.150 nan 0.000 0.481 40 S N -0.868 114.829 115.700 -0.005 0.000 2.578 40 S HA 0.148 4.618 4.470 -0.000 0.000 0.228 40 S C 1.040 175.625 174.600 -0.024 0.000 1.022 40 S CA 0.257 58.440 58.200 -0.029 0.000 0.967 40 S CB -0.653 62.505 63.200 -0.070 0.000 0.914 40 S HN 0.778 nan 8.310 nan 0.000 0.515 41 I N -0.754 119.814 120.570 -0.003 0.000 3.764 41 I HA 0.571 4.741 4.170 -0.000 0.000 0.312 41 I C 1.388 177.508 176.117 0.005 0.000 1.340 41 I CA 0.127 61.428 61.300 0.002 0.000 1.195 41 I CB -1.072 36.940 38.000 0.021 0.000 1.068 41 I HN 0.353 nan 8.210 nan 0.000 0.421 42 G N 2.161 110.962 108.800 0.001 0.000 5.431 42 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.322 42 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.322 42 G C 0.358 175.264 174.900 0.009 0.000 1.370 42 G CA 0.638 45.740 45.100 0.003 0.000 0.963 42 G HN 0.653 nan 8.290 nan 0.000 0.797 43 Q N 1.111 120.918 119.800 0.011 0.000 2.492 43 Q HA 0.653 4.993 4.340 -0.000 0.000 0.184 43 Q C 0.815 176.826 176.000 0.019 0.000 1.126 43 Q CA -0.174 55.638 55.803 0.015 0.000 1.196 43 Q CB 0.212 28.958 28.738 0.014 0.000 1.240 43 Q HN 1.294 nan 8.270 nan 0.000 0.651 44 L N 0.054 121.289 121.223 0.020 0.000 3.790 44 L HA -0.227 4.113 4.340 -0.000 0.000 0.602 44 L C -1.034 175.852 176.870 0.026 0.000 1.172 44 L CA 0.254 55.108 54.840 0.023 0.000 0.901 44 L CB -2.433 39.641 42.059 0.025 0.000 1.342 44 L HN 0.769 nan 8.230 nan 0.000 0.820 45 S N 0.172 115.888 115.700 0.026 0.000 2.583 45 S HA 0.631 5.101 4.470 -0.000 0.000 0.294 45 S C -1.019 173.603 174.600 0.036 0.000 1.121 45 S CA -1.094 57.122 58.200 0.026 0.000 0.910 45 S CB 2.370 65.584 63.200 0.024 0.000 1.102 45 S HN 0.304 nan 8.310 nan 0.000 0.451 46 Q N 2.263 122.086 119.800 0.038 0.000 2.533 46 Q HA 0.443 4.783 4.340 -0.000 0.000 0.251 46 Q C 0.431 176.491 176.000 0.100 0.000 0.966 46 Q CA -0.380 55.472 55.803 0.082 0.000 0.714 46 Q CB 1.339 30.146 28.738 0.115 0.000 1.284 46 Q HN 0.834 nan 8.270 nan 0.000 0.478 47 N N 2.199 120.972 118.700 0.121 0.000 0.937 47 N HA -0.352 4.388 4.740 -0.000 0.000 0.158 47 N C 1.420 177.007 175.510 0.129 0.000 0.279 47 N CA 2.390 55.517 53.050 0.129 0.000 0.922 47 N CB -0.617 37.955 38.487 0.142 0.000 1.720 47 N HN 0.846 nan 8.380 nan 0.000 0.551 48 H N 0.708 119.782 119.070 0.006 0.000 2.330 48 H HA -0.293 4.263 4.556 -0.000 0.000 0.278 48 H C 1.457 176.790 175.328 0.007 0.000 1.141 48 H CA 2.324 58.375 56.048 0.006 0.000 1.145 48 H CB -0.925 28.840 29.762 0.005 0.000 1.363 48 H HN 0.356 nan 8.280 nan 0.000 0.468 49 K N 0.810 120.860 120.400 -0.584 0.000 2.184 49 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 49 K C 2.628 179.136 176.600 -0.153 0.000 1.048 49 K CA 1.973 58.018 56.287 -0.404 0.000 0.931 49 K CB -0.339 31.954 32.500 -0.345 0.000 0.718 49 K HN 0.534 nan 8.250 nan 0.000 0.465 50 I N 0.696 121.216 120.570 -0.084 0.000 2.206 50 I HA -0.190 3.980 4.170 -0.000 0.000 0.239 50 I C 1.794 177.901 176.117 -0.017 0.000 1.078 50 I CA 0.725 62.005 61.300 -0.034 0.000 1.367 50 I CB -0.371 37.621 38.000 -0.012 0.000 1.078 50 I HN 0.170 nan 8.210 nan 0.000 0.413 51 R N 0.827 121.326 120.500 -0.002 0.000 2.858 51 R HA 0.047 4.387 4.340 -0.000 0.000 0.228 51 R C 0.233 176.541 176.300 0.012 0.000 1.471 51 R CA 0.424 56.531 56.100 0.011 0.000 1.342 51 R CB -0.272 30.043 30.300 0.025 0.000 1.152 51 R HN 0.376 nan 8.270 nan 0.000 0.521 52 D N -0.125 120.273 120.400 -0.003 0.000 2.971 52 D HA 0.013 4.653 4.640 -0.000 0.000 0.221 52 D C 1.510 177.804 176.300 -0.010 0.000 1.406 52 D CA -0.143 53.855 54.000 -0.002 0.000 1.328 52 D CB -0.058 40.734 40.800 -0.012 0.000 1.369 52 D HN 0.193 nan 8.370 nan 0.000 0.364 53 L N 1.517 122.726 121.223 -0.024 0.000 2.127 53 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 53 L C 2.114 178.978 176.870 -0.009 0.000 1.089 53 L CA 1.388 56.216 54.840 -0.020 0.000 0.757 53 L CB 0.017 42.059 42.059 -0.028 0.000 0.899 53 L HN -0.028 nan 8.230 nan 0.000 0.434 54 K N -0.499 119.897 120.400 -0.006 0.000 2.007 54 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 54 K C 2.058 178.658 176.600 0.001 0.000 1.047 54 K CA 1.136 57.423 56.287 -0.001 0.000 0.937 54 K CB -0.121 32.380 32.500 0.002 0.000 0.718 54 K HN 0.284 nan 8.250 nan 0.000 0.438 55 R N 1.057 121.558 120.500 0.002 0.000 2.261 55 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 55 R C 2.127 178.429 176.300 0.003 0.000 1.141 55 R CA 1.347 57.449 56.100 0.004 0.000 1.001 55 R CB -0.140 30.164 30.300 0.007 0.000 0.866 55 R HN 0.425 nan 8.270 nan 0.000 0.468 56 Q N -0.125 119.675 119.800 0.001 0.000 2.163 56 Q HA 0.007 4.347 4.340 -0.000 0.000 0.198 56 Q C 2.071 178.071 176.000 0.000 0.000 0.954 56 Q CA 0.565 56.368 55.803 0.000 0.000 0.851 56 Q CB 0.145 28.882 28.738 -0.002 0.000 0.928 56 Q HN 0.288 nan 8.270 nan 0.000 0.459 57 I N 1.544 122.114 120.570 -0.000 0.000 2.335 57 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 57 I C 2.387 178.505 176.117 0.002 0.000 1.129 57 I CA 1.152 62.452 61.300 0.001 0.000 1.402 57 I CB -1.402 36.599 38.000 0.002 0.000 1.069 57 I HN 0.110 nan 8.210 nan 0.000 0.424 58 A N 2.558 125.379 122.820 0.002 0.000 1.837 58 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 58 A C 2.500 180.085 177.584 0.002 0.000 1.210 58 A CA 2.257 54.296 52.037 0.003 0.000 0.632 58 A CB -0.832 18.170 19.000 0.003 0.000 0.843 58 A HN 0.395 nan 8.150 nan 0.000 0.448 59 R N -0.200 120.301 120.500 0.002 0.000 2.115 59 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 59 R C 2.126 178.427 176.300 0.001 0.000 1.133 59 R CA 1.760 57.862 56.100 0.002 0.000 0.935 59 R CB -1.333 28.968 30.300 0.002 0.000 0.853 59 R HN 0.499 nan 8.270 nan 0.000 0.433 60 L N 0.910 122.134 121.223 0.001 0.000 2.103 60 L HA -0.234 4.105 4.340 -0.000 0.000 0.215 60 L C 2.630 179.500 176.870 0.001 0.000 1.080 60 L CA 1.424 56.264 54.840 0.000 0.000 0.764 60 L CB -0.436 41.623 42.059 -0.000 0.000 0.890 60 L HN 0.228 nan 8.230 nan 0.000 0.435 61 L N -1.967 119.257 121.223 0.001 0.000 2.168 61 L HA -0.081 4.259 4.340 -0.000 0.000 0.203 61 L C 2.527 179.398 176.870 0.001 0.000 1.078 61 L CA 0.834 55.675 54.840 0.001 0.000 0.780 61 L CB -0.551 41.509 42.059 0.002 0.000 0.939 61 L HN 0.116 nan 8.230 nan 0.000 0.451 62 T N -0.054 114.501 114.554 0.002 0.000 2.759 62 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 62 T C 1.934 176.635 174.700 0.001 0.000 1.042 62 T CA 1.356 63.457 62.100 0.002 0.000 1.140 62 T CB -0.090 68.779 68.868 0.002 0.000 0.864 62 T HN 0.042 nan 8.240 nan 0.000 0.455 63 V N 2.133 122.047 119.914 0.001 0.000 2.255 63 V HA -0.070 4.050 4.120 -0.000 0.000 0.243 63 V C 2.461 178.556 176.094 0.001 0.000 1.038 63 V CA 1.067 63.367 62.300 0.001 0.000 1.008 63 V CB -0.824 30.999 31.823 0.001 0.000 0.645 63 V HN 0.407 nan 8.190 nan 0.000 0.449 64 L N 0.851 122.074 121.223 0.001 0.000 2.230 64 L HA -0.314 4.026 4.340 -0.000 0.000 0.217 64 L C 1.849 178.720 176.870 0.001 0.000 1.090 64 L CA 2.612 57.453 54.840 0.001 0.000 0.771 64 L CB -1.247 40.812 42.059 0.001 0.000 0.892 64 L HN 0.469 nan 8.230 nan 0.000 0.438 65 N N -0.305 118.395 118.700 0.001 0.000 2.278 65 N HA -0.128 4.612 4.740 -0.000 0.000 0.181 65 N C 1.689 177.200 175.510 0.001 0.000 1.023 65 N CA 1.196 54.246 53.050 0.001 0.000 0.862 65 N CB -0.036 38.452 38.487 0.001 0.000 1.003 65 N HN 0.566 nan 8.380 nan 0.000 0.431 66 E N 0.865 121.065 120.200 0.001 0.000 2.153 66 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 66 E C 1.157 177.757 176.600 0.001 0.000 0.988 66 E CA 0.923 57.323 56.400 0.001 0.000 0.811 66 E CB 0.040 29.740 29.700 0.001 0.000 0.746 66 E HN 0.135 nan 8.360 nan 0.000 0.466 67 K N 1.185 121.586 120.400 0.001 0.000 1.991 67 K HA -0.036 4.284 4.320 -0.000 0.000 0.207 67 K C 2.153 178.753 176.600 0.000 0.000 1.045 67 K CA 0.940 57.227 56.287 0.000 0.000 0.937 67 K CB -0.531 31.969 32.500 0.000 0.000 0.720 67 K HN 0.072 nan 8.250 nan 0.000 0.438 68 R N 1.405 121.905 120.500 0.000 0.000 2.350 68 R HA -0.201 4.139 4.340 -0.000 0.000 0.246 68 R C 2.240 178.541 176.300 0.000 0.000 1.182 68 R CA 1.565 57.666 56.100 0.000 0.000 1.030 68 R CB 0.033 30.334 30.300 0.001 0.000 0.861 68 R HN 0.287 nan 8.270 nan 0.000 0.483 69 R N -0.783 119.718 120.500 0.001 0.000 2.049 69 R HA 0.128 4.468 4.340 -0.000 0.000 0.202 69 R C -0.230 176.071 176.300 0.000 0.000 1.306 69 R CA -0.122 55.978 56.100 0.001 0.000 1.107 69 R CB 0.155 30.455 30.300 0.001 0.000 0.996 69 R HN 0.017 nan 8.270 nan 0.000 0.469 70 Q N 0.355 120.155 119.800 0.000 0.000 3.062 70 Q HA -0.078 4.262 4.340 -0.000 0.000 0.085 70 Q C -0.851 175.150 176.000 0.000 0.000 1.615 70 Q CA 0.546 56.349 55.803 0.000 0.000 0.328 70 Q CB -0.400 28.338 28.738 0.000 0.000 0.592 70 Q HN 0.590 nan 8.270 nan 0.000 0.321 71 N N -0.457 118.243 118.700 0.000 0.000 2.297 71 N HA 0.379 5.119 4.740 -0.000 0.000 0.208 71 N C -0.298 175.212 175.510 0.000 0.000 1.176 71 N CA 1.020 54.070 53.050 0.000 0.000 0.882 71 N CB 1.286 39.773 38.487 0.001 0.000 1.134 71 N HN 0.564 nan 8.380 nan 0.000 0.489 72 A N 0.000 122.820 122.820 0.000 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 0.000 0.000 0.000 72 A CB 0.000 19.000 19.000 0.000 0.000 0.000 72 A HN 0.000 nan 8.150 nan 0.000 0.000