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 3ccu_1_V DATA FIRST_RESID 1 DATA SEQUENCE TVLHVQEIRD MTPAEREAEL DDLKTELLNA RAVQAAGGAP ENPGRIKELR DATA SEQUENCE KAIARIKTIQ GEEGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.545 174.700 -0.258 0.000 1.109 1 T CA 0.000 61.983 62.100 -0.195 0.000 1.349 1 T CB 0.000 68.821 68.868 -0.079 0.000 0.612 2 V N 2.145 121.998 119.914 -0.102 0.000 2.490 2 V HA 0.201 4.321 4.120 0.000 0.000 0.250 2 V C 1.336 177.435 176.094 0.009 0.000 1.061 2 V CA 1.561 63.857 62.300 -0.007 0.000 1.064 2 V CB -0.596 31.233 31.823 0.010 0.000 0.670 2 V HN 0.536 nan 8.190 nan 0.000 0.461 3 L N 0.467 121.638 121.223 -0.086 0.000 2.265 3 L HA 0.527 4.867 4.340 0.000 0.000 0.289 3 L C -0.408 176.386 176.870 -0.127 0.000 1.033 3 L CA -0.322 54.503 54.840 -0.025 0.000 0.814 3 L CB 0.570 42.619 42.059 -0.017 0.000 1.203 3 L HN 0.255 nan 8.230 nan 0.000 0.423 4 H N 2.379 121.449 119.070 -0.000 0.000 2.525 4 H HA 0.384 4.940 4.556 -0.000 0.000 0.340 4 H C 1.139 176.467 175.328 -0.000 0.000 1.168 4 H CA -0.548 55.501 56.048 -0.000 0.000 1.247 4 H CB 1.393 31.155 29.762 -0.000 0.000 1.568 4 H HN 0.390 nan 8.280 nan 0.000 0.536 5 V N 0.729 120.715 119.914 0.121 0.000 2.287 5 V HA -0.293 3.827 4.120 0.000 0.000 0.248 5 V C 2.456 178.586 176.094 0.060 0.000 1.053 5 V CA 2.217 64.556 62.300 0.064 0.000 1.027 5 V CB -0.484 31.367 31.823 0.047 0.000 0.646 5 V HN 0.791 nan 8.190 nan 0.000 0.447 6 Q N 0.044 119.886 119.800 0.070 0.000 2.061 6 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 6 Q C 2.241 178.261 176.000 0.034 0.000 0.984 6 Q CA 2.309 58.135 55.803 0.038 0.000 0.846 6 Q CB -0.140 28.609 28.738 0.019 0.000 0.902 6 Q HN 0.755 nan 8.270 nan 0.000 0.421 7 E N 0.063 120.294 120.200 0.053 0.000 2.153 7 E HA -0.169 4.181 4.350 0.000 0.000 0.194 7 E C 2.022 178.644 176.600 0.035 0.000 0.988 7 E CA 1.132 57.558 56.400 0.043 0.000 0.811 7 E CB -0.083 29.658 29.700 0.068 0.000 0.746 7 E HN 0.494 nan 8.360 nan 0.000 0.466 8 I N 0.707 121.300 120.570 0.039 0.000 2.353 8 I HA -0.185 3.985 4.170 0.000 0.000 0.248 8 I C 2.419 178.547 176.117 0.019 0.000 1.119 8 I CA 0.794 62.109 61.300 0.026 0.000 1.417 8 I CB -0.184 37.829 38.000 0.023 0.000 1.078 8 I HN 0.009 nan 8.210 nan 0.000 0.421 9 R N 0.615 121.127 120.500 0.019 0.000 2.148 9 R HA -0.111 4.229 4.340 0.000 0.000 0.223 9 R C 1.453 177.759 176.300 0.011 0.000 1.088 9 R CA 1.002 57.110 56.100 0.014 0.000 0.985 9 R CB -0.247 30.061 30.300 0.014 0.000 0.880 9 R HN 0.359 nan 8.270 nan 0.000 0.451 10 D N 0.460 120.867 120.400 0.012 0.000 2.269 10 D HA -0.020 4.620 4.640 0.000 0.000 0.208 10 D C 0.940 177.245 176.300 0.008 0.000 0.963 10 D CA 0.735 54.740 54.000 0.008 0.000 0.864 10 D CB 0.116 40.920 40.800 0.007 0.000 0.936 10 D HN 0.140 nan 8.370 nan 0.000 0.505 11 M N 0.033 119.639 119.600 0.010 0.000 2.207 11 M HA 0.023 4.503 4.480 0.000 0.000 0.311 11 M C 0.906 177.209 176.300 0.006 0.000 1.127 11 M CA 0.555 55.860 55.300 0.008 0.000 1.181 11 M CB 0.680 33.285 32.600 0.010 0.000 1.409 11 M HN -0.240 nan 8.290 nan 0.000 0.461 12 T N 0.552 115.110 114.554 0.005 0.000 2.934 12 T HA 0.247 4.597 4.350 0.000 0.000 0.283 12 T C -1.817 172.885 174.700 0.004 0.000 1.005 12 T CA -1.914 60.188 62.100 0.004 0.000 1.041 12 T CB 1.238 70.108 68.868 0.003 0.000 1.042 12 T HN 0.372 nan 8.240 nan 0.000 0.505 13 P HA -0.123 nan 4.420 nan 0.000 0.216 13 P C 1.105 178.407 177.300 0.003 0.000 1.157 13 P CA 1.417 64.519 63.100 0.003 0.000 0.880 13 P CB 0.032 31.733 31.700 0.003 0.000 0.791 14 A N -0.493 122.328 122.820 0.003 0.000 2.019 14 A HA -0.216 4.104 4.320 0.000 0.000 0.219 14 A C 2.057 179.643 177.584 0.003 0.000 1.164 14 A CA 1.544 53.583 52.037 0.003 0.000 0.644 14 A CB -1.018 17.984 19.000 0.002 0.000 0.805 14 A HN 0.227 nan 8.150 nan 0.000 0.449 15 E N -0.570 119.632 120.200 0.004 0.000 2.158 15 E HA -0.103 4.247 4.350 0.000 0.000 0.191 15 E C 2.258 178.861 176.600 0.005 0.000 0.982 15 E CA 0.610 57.012 56.400 0.004 0.000 0.823 15 E CB -0.090 29.613 29.700 0.005 0.000 0.766 15 E HN 0.551 nan 8.360 nan 0.000 0.468 16 R N 0.795 121.298 120.500 0.005 0.000 2.073 16 R HA -0.067 4.273 4.340 0.000 0.000 0.229 16 R C 2.153 178.455 176.300 0.003 0.000 1.120 16 R CA 0.767 56.870 56.100 0.005 0.000 0.967 16 R CB -0.069 30.234 30.300 0.005 0.000 0.862 16 R HN 0.104 nan 8.270 nan 0.000 0.436 17 E N 0.858 121.060 120.200 0.003 0.000 2.077 17 E HA -0.159 4.191 4.350 0.000 0.000 0.193 17 E C 1.971 178.573 176.600 0.002 0.000 0.989 17 E CA 1.413 57.815 56.400 0.002 0.000 0.800 17 E CB -0.095 29.606 29.700 0.002 0.000 0.746 17 E HN 0.323 nan 8.360 nan 0.000 0.452 18 A N 1.076 123.898 122.820 0.003 0.000 1.929 18 A HA -0.168 4.152 4.320 0.000 0.000 0.216 18 A C 2.071 179.656 177.584 0.003 0.000 1.176 18 A CA 1.620 53.659 52.037 0.002 0.000 0.628 18 A CB -0.295 18.706 19.000 0.003 0.000 0.816 18 A HN 0.121 nan 8.150 nan 0.000 0.444 19 E N -0.532 119.671 120.200 0.003 0.000 2.274 19 E HA -0.091 4.259 4.350 0.000 0.000 0.194 19 E C 1.635 178.236 176.600 0.002 0.000 0.996 19 E CA 0.628 57.030 56.400 0.004 0.000 0.840 19 E CB -0.262 29.441 29.700 0.006 0.000 0.772 19 E HN 0.397 nan 8.360 nan 0.000 0.491 20 L N 0.639 121.863 121.223 0.002 0.000 2.023 20 L HA -0.073 4.267 4.340 0.000 0.000 0.205 20 L C 1.593 178.463 176.870 0.000 0.000 1.073 20 L CA 1.941 56.781 54.840 0.000 0.000 0.745 20 L CB -0.595 41.464 42.059 0.001 0.000 0.900 20 L HN 0.078 nan 8.230 nan 0.000 0.435 21 D N -0.441 119.959 120.400 0.000 0.000 2.178 21 D HA -0.183 4.457 4.640 0.000 0.000 0.201 21 D C 1.635 177.936 176.300 0.000 0.000 0.980 21 D CA 1.287 55.288 54.000 0.000 0.000 0.842 21 D CB 0.051 40.852 40.800 0.001 0.000 0.948 21 D HN 0.401 nan 8.370 nan 0.000 0.472 22 D N 0.110 120.510 120.400 0.001 0.000 2.097 22 D HA -0.052 4.588 4.640 0.000 0.000 0.197 22 D C 2.318 178.618 176.300 -0.000 0.000 0.984 22 D CA 0.381 54.381 54.000 0.001 0.000 0.826 22 D CB -0.215 40.586 40.800 0.002 0.000 0.973 22 D HN 0.190 nan 8.370 nan 0.000 0.460 23 L N 0.383 121.606 121.223 -0.001 0.000 2.056 23 L HA -0.118 4.222 4.340 0.000 0.000 0.207 23 L C 2.321 179.189 176.870 -0.002 0.000 1.078 23 L CA 1.043 55.882 54.840 -0.002 0.000 0.749 23 L CB -0.250 41.807 42.059 -0.003 0.000 0.901 23 L HN -0.017 nan 8.230 nan 0.000 0.433 24 K N -0.595 119.804 120.400 -0.002 0.000 2.103 24 K HA -0.159 4.161 4.320 0.000 0.000 0.207 24 K C 2.024 178.623 176.600 -0.002 0.000 1.048 24 K CA 1.804 58.090 56.287 -0.002 0.000 0.930 24 K CB -0.156 32.343 32.500 -0.002 0.000 0.716 24 K HN 0.307 nan 8.250 nan 0.000 0.444 25 T N 0.584 115.138 114.554 -0.001 0.000 2.857 25 T HA -0.122 4.228 4.350 0.000 0.000 0.266 25 T C 1.663 176.363 174.700 -0.001 0.000 1.048 25 T CA 0.976 63.075 62.100 -0.001 0.000 1.139 25 T CB -0.003 68.865 68.868 -0.000 0.000 0.874 25 T HN 0.338 nan 8.240 nan 0.000 0.455 26 E N 0.382 120.581 120.200 -0.002 0.000 2.106 26 E HA -0.108 4.242 4.350 0.000 0.000 0.192 26 E C 2.113 178.711 176.600 -0.003 0.000 0.984 26 E CA 0.659 57.058 56.400 -0.002 0.000 0.806 26 E CB -0.085 29.614 29.700 -0.002 0.000 0.750 26 E HN 0.253 nan 8.360 nan 0.000 0.458 27 L N 0.808 122.029 121.223 -0.003 0.000 2.027 27 L HA -0.132 4.208 4.340 0.000 0.000 0.206 27 L C 2.284 179.153 176.870 -0.003 0.000 1.074 27 L CA 1.339 56.177 54.840 -0.004 0.000 0.745 27 L CB -0.651 41.406 42.059 -0.004 0.000 0.898 27 L HN 0.225 nan 8.230 nan 0.000 0.433 28 L N 0.007 121.229 121.223 -0.002 0.000 2.083 28 L HA -0.197 4.143 4.340 0.000 0.000 0.209 28 L C 2.173 179.042 176.870 -0.002 0.000 1.083 28 L CA 1.711 56.550 54.840 -0.002 0.000 0.752 28 L CB -0.901 41.157 42.059 -0.002 0.000 0.899 28 L HN 0.393 nan 8.230 nan 0.000 0.433 29 N N -0.361 118.338 118.700 -0.002 0.000 2.270 29 N HA -0.043 4.697 4.740 0.000 0.000 0.181 29 N C 1.768 177.277 175.510 -0.002 0.000 1.016 29 N CA 1.218 54.267 53.050 -0.001 0.000 0.870 29 N CB -0.188 38.298 38.487 -0.001 0.000 0.979 29 N HN 0.499 nan 8.380 nan 0.000 0.431 30 A N 1.452 124.270 122.820 -0.002 0.000 1.897 30 A HA -0.023 4.297 4.320 0.000 0.000 0.215 30 A C 2.244 179.826 177.584 -0.002 0.000 1.181 30 A CA 0.805 52.840 52.037 -0.002 0.000 0.620 30 A CB -0.293 18.705 19.000 -0.003 0.000 0.821 30 A HN 0.156 nan 8.150 nan 0.000 0.443 31 R N -0.471 120.028 120.500 -0.002 0.000 2.120 31 R HA -0.057 4.283 4.340 0.000 0.000 0.234 31 R C 2.389 178.688 176.300 -0.002 0.000 1.123 31 R CA 1.087 57.185 56.100 -0.002 0.000 0.975 31 R CB -0.358 29.941 30.300 -0.002 0.000 0.866 31 R HN 0.522 nan 8.270 nan 0.000 0.446 32 A N 0.468 123.287 122.820 -0.002 0.000 1.897 32 A HA -0.079 4.241 4.320 0.000 0.000 0.215 32 A C 2.254 179.837 177.584 -0.001 0.000 1.181 32 A CA 1.094 53.131 52.037 -0.001 0.000 0.620 32 A CB -0.377 18.622 19.000 -0.001 0.000 0.821 32 A HN 0.109 nan 8.150 nan 0.000 0.443 33 V N 0.203 120.116 119.914 -0.001 0.000 2.594 33 V HA -0.276 3.844 4.120 0.000 0.000 0.253 33 V C 2.625 178.718 176.094 -0.001 0.000 1.069 33 V CA 2.184 64.483 62.300 -0.001 0.000 1.082 33 V CB -0.731 31.092 31.823 -0.001 0.000 0.680 33 V HN 0.769 nan 8.190 nan 0.000 0.469 34 Q N -0.047 119.752 119.800 -0.002 0.000 2.137 34 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 34 Q C 2.254 178.253 176.000 -0.001 0.000 0.960 34 Q CA 1.417 57.219 55.803 -0.002 0.000 0.847 34 Q CB -0.198 28.539 28.738 -0.002 0.000 0.915 34 Q HN 0.616 nan 8.270 nan 0.000 0.448 35 A N 0.530 123.349 122.820 -0.001 0.000 2.019 35 A HA -0.023 4.297 4.320 0.000 0.000 0.219 35 A C 1.995 179.579 177.584 -0.001 0.000 1.164 35 A CA 1.428 53.464 52.037 -0.001 0.000 0.644 35 A CB -0.519 18.480 19.000 -0.001 0.000 0.805 35 A HN 0.468 nan 8.150 nan 0.000 0.449 36 A N -1.577 121.242 122.820 -0.001 0.000 2.278 36 A HA 0.434 4.754 4.320 0.000 0.000 0.212 36 A C 1.693 179.276 177.584 -0.001 0.000 1.213 36 A CA 1.004 53.041 52.037 -0.001 0.000 0.840 36 A CB -1.080 17.919 19.000 -0.001 0.000 0.866 36 A HN 1.799 nan 8.150 nan 0.000 0.489 37 G N -0.935 107.864 108.800 -0.001 0.000 2.168 37 G HA2 -0.116 3.844 3.960 0.000 0.000 0.257 37 G HA3 -0.116 3.844 3.960 0.000 0.000 0.257 37 G C 0.758 175.658 174.900 -0.001 0.000 0.997 37 G CA 0.375 45.475 45.100 -0.001 0.000 0.708 37 G HN 1.490 nan 8.290 nan 0.000 0.520 38 G N -0.616 108.184 108.800 -0.001 0.000 2.305 38 G HA2 0.549 4.509 3.960 0.000 0.000 0.243 38 G HA3 0.549 4.509 3.960 0.000 0.000 0.243 38 G C 1.111 176.011 174.900 -0.001 0.000 1.288 38 G CA 0.639 45.739 45.100 -0.001 0.000 0.901 38 G HN 1.367 nan 8.290 nan 0.000 0.516 39 A N 4.309 127.128 122.820 -0.001 0.000 2.030 39 A HA 0.191 4.511 4.320 0.000 0.000 0.215 39 A C 0.235 177.818 177.584 -0.001 0.000 1.164 39 A CA 0.541 52.577 52.037 -0.001 0.000 0.697 39 A CB -0.393 18.606 19.000 -0.001 0.000 0.827 39 A HN 0.581 nan 8.150 nan 0.000 0.457 40 P HA 0.052 nan 4.420 nan 0.000 0.286 40 P C -0.295 177.004 177.300 -0.001 0.000 1.577 40 P CA 0.209 63.309 63.100 -0.001 0.000 0.805 40 P CB -0.465 31.235 31.700 -0.000 0.000 1.706 41 E N 0.837 121.036 120.200 -0.001 0.000 2.869 41 E HA 0.311 4.661 4.350 0.000 0.000 0.258 41 E C 0.247 176.845 176.600 -0.002 0.000 1.354 41 E CA -0.623 55.776 56.400 -0.002 0.000 1.065 41 E CB 0.364 30.063 29.700 -0.002 0.000 1.215 41 E HN 0.033 nan 8.360 nan 0.000 0.659 42 N N 0.374 119.072 118.700 -0.003 0.000 2.839 42 N HA 0.123 4.863 4.740 0.000 0.000 0.230 42 N C -2.436 173.072 175.510 -0.004 0.000 1.388 42 N CA -0.688 52.360 53.050 -0.003 0.000 0.747 42 N CB 1.332 39.817 38.487 -0.003 0.000 1.411 42 N HN 0.154 nan 8.380 nan 0.000 0.556 43 P HA -0.160 nan 4.420 nan 0.000 0.219 43 P C 1.389 178.685 177.300 -0.006 0.000 1.149 43 P CA 1.332 64.429 63.100 -0.005 0.000 0.835 43 P CB 0.328 32.026 31.700 -0.004 0.000 0.778 44 G N -1.166 107.630 108.800 -0.007 0.000 2.464 44 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 44 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 44 G C 1.694 176.587 174.900 -0.011 0.000 1.138 44 G CA 0.234 45.329 45.100 -0.009 0.000 0.793 44 G HN 0.231 nan 8.290 nan 0.000 0.539 45 R N -0.168 120.326 120.500 -0.010 0.000 2.100 45 R HA 0.240 4.580 4.340 0.000 0.000 0.220 45 R C 2.316 178.609 176.300 -0.011 0.000 1.091 45 R CA 0.455 56.548 56.100 -0.011 0.000 0.986 45 R CB -0.262 30.033 30.300 -0.008 0.000 0.888 45 R HN 0.362 nan 8.270 nan 0.000 0.444 46 I N 1.124 121.689 120.570 -0.008 0.000 2.567 46 I HA -0.254 3.916 4.170 0.000 0.000 0.257 46 I C 2.080 178.191 176.117 -0.009 0.000 1.184 46 I CA 1.332 62.627 61.300 -0.008 0.000 1.451 46 I CB 0.012 38.008 38.000 -0.006 0.000 1.089 46 I HN 0.159 nan 8.210 nan 0.000 0.441 47 K N 0.352 120.746 120.400 -0.010 0.000 2.137 47 K HA -0.123 4.197 4.320 0.000 0.000 0.202 47 K C 1.861 178.451 176.600 -0.016 0.000 1.052 47 K CA 0.839 57.119 56.287 -0.012 0.000 0.961 47 K CB 0.098 32.591 32.500 -0.012 0.000 0.741 47 K HN 0.224 nan 8.250 nan 0.000 0.452 48 E N 1.117 121.306 120.200 -0.019 0.000 2.150 48 E HA -0.134 4.216 4.350 0.000 0.000 0.193 48 E C 2.072 178.658 176.600 -0.023 0.000 0.985 48 E CA 0.699 57.083 56.400 -0.026 0.000 0.814 48 E CB -0.095 29.587 29.700 -0.030 0.000 0.752 48 E HN 0.347 nan 8.360 nan 0.000 0.466 49 L N 0.471 121.684 121.223 -0.017 0.000 2.079 49 L HA -0.186 4.154 4.340 0.000 0.000 0.210 49 L C 2.618 179.480 176.870 -0.013 0.000 1.081 49 L CA 1.265 56.097 54.840 -0.014 0.000 0.752 49 L CB -0.275 41.778 42.059 -0.010 0.000 0.896 49 L HN 0.051 nan 8.230 nan 0.000 0.433 50 R N -0.107 120.386 120.500 -0.012 0.000 2.075 50 R HA -0.132 4.208 4.340 0.000 0.000 0.232 50 R C 2.318 178.610 176.300 -0.013 0.000 1.126 50 R CA 1.126 57.220 56.100 -0.011 0.000 0.963 50 R CB -0.227 30.067 30.300 -0.010 0.000 0.858 50 R HN 0.328 nan 8.270 nan 0.000 0.435 51 K N 0.495 120.885 120.400 -0.017 0.000 2.057 51 K HA -0.056 4.264 4.320 0.000 0.000 0.206 51 K C 2.222 178.809 176.600 -0.021 0.000 1.050 51 K CA 1.239 57.514 56.287 -0.020 0.000 0.935 51 K CB -0.138 32.346 32.500 -0.026 0.000 0.715 51 K HN 0.133 nan 8.250 nan 0.000 0.439 52 A N 1.794 124.600 122.820 -0.024 0.000 1.883 52 A HA -0.170 4.150 4.320 0.000 0.000 0.217 52 A C 2.121 179.697 177.584 -0.013 0.000 1.186 52 A CA 1.379 53.403 52.037 -0.022 0.000 0.624 52 A CB -0.661 18.326 19.000 -0.022 0.000 0.822 52 A HN 0.183 nan 8.150 nan 0.000 0.444 53 I N -0.290 120.273 120.570 -0.011 0.000 2.264 53 I HA -0.298 3.872 4.170 0.000 0.000 0.248 53 I C 2.933 179.046 176.117 -0.006 0.000 1.111 53 I CA 1.008 62.304 61.300 -0.007 0.000 1.382 53 I CB -0.368 37.629 38.000 -0.006 0.000 1.060 53 I HN 0.388 nan 8.210 nan 0.000 0.418 54 A N 0.981 123.796 122.820 -0.008 0.000 1.873 54 A HA -0.185 4.135 4.320 0.000 0.000 0.215 54 A C 2.411 179.991 177.584 -0.006 0.000 1.186 54 A CA 1.351 53.384 52.037 -0.007 0.000 0.616 54 A CB -0.500 18.495 19.000 -0.008 0.000 0.823 54 A HN 0.299 nan 8.150 nan 0.000 0.442 55 R N -0.466 120.029 120.500 -0.008 0.000 2.073 55 R HA -0.062 4.278 4.340 0.000 0.000 0.234 55 R C 2.050 178.350 176.300 -0.001 0.000 1.134 55 R CA 1.677 57.774 56.100 -0.005 0.000 0.952 55 R CB -0.566 29.729 30.300 -0.009 0.000 0.850 55 R HN 0.565 nan 8.270 nan 0.000 0.433 56 I N 1.086 121.655 120.570 -0.001 0.000 2.163 56 I HA -0.314 3.856 4.170 0.000 0.000 0.243 56 I C 2.239 178.356 176.117 0.001 0.000 1.085 56 I CA 1.532 62.833 61.300 0.001 0.000 1.347 56 I CB -0.275 37.725 38.000 0.001 0.000 1.044 56 I HN 0.164 nan 8.210 nan 0.000 0.408 57 K N 0.148 120.547 120.400 -0.000 0.000 2.057 57 K HA -0.123 4.197 4.320 0.000 0.000 0.207 57 K C 2.123 178.723 176.600 0.000 0.000 1.049 57 K CA 1.810 58.097 56.287 -0.000 0.000 0.931 57 K CB -0.264 32.235 32.500 -0.001 0.000 0.714 57 K HN 0.309 nan 8.250 nan 0.000 0.440 58 T N 1.825 116.379 114.554 0.000 0.000 2.746 58 T HA -0.087 4.263 4.350 0.000 0.000 0.267 58 T C 1.807 176.509 174.700 0.002 0.000 1.039 58 T CA 0.953 63.053 62.100 0.001 0.000 1.142 58 T CB -0.051 68.817 68.868 0.000 0.000 0.866 58 T HN 0.060 nan 8.240 nan 0.000 0.444 59 I N 1.525 122.097 120.570 0.003 0.000 2.252 59 I HA -0.111 4.059 4.170 0.000 0.000 0.245 59 I C 2.538 178.657 176.117 0.004 0.000 1.102 59 I CA 1.274 62.577 61.300 0.005 0.000 1.385 59 I CB -1.346 36.658 38.000 0.007 0.000 1.064 59 I HN 0.369 nan 8.210 nan 0.000 0.414 60 Q N 0.636 120.438 119.800 0.003 0.000 2.096 60 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 60 Q C 2.332 178.333 176.000 0.002 0.000 0.982 60 Q CA 1.778 57.583 55.803 0.003 0.000 0.850 60 Q CB -0.426 28.313 28.738 0.002 0.000 0.901 60 Q HN 0.631 nan 8.270 nan 0.000 0.422 61 G N 0.914 109.715 108.800 0.002 0.000 2.433 61 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 61 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 61 G C 1.061 175.962 174.900 0.002 0.000 1.186 61 G CA 0.804 45.905 45.100 0.002 0.000 0.779 61 G HN 0.330 nan 8.290 nan 0.000 0.543 62 E N 0.406 120.607 120.200 0.002 0.000 2.058 62 E HA -0.129 4.221 4.350 0.000 0.000 0.194 62 E C 2.393 178.995 176.600 0.003 0.000 0.997 62 E CA 1.141 57.543 56.400 0.003 0.000 0.801 62 E CB -0.040 29.662 29.700 0.004 0.000 0.746 62 E HN 0.312 nan 8.360 nan 0.000 0.450 63 E N -0.546 119.656 120.200 0.003 0.000 2.418 63 E HA -0.044 4.306 4.350 0.000 0.000 0.197 63 E C 1.096 177.698 176.600 0.003 0.000 1.026 63 E CA 0.820 57.222 56.400 0.003 0.000 0.862 63 E CB 0.222 29.924 29.700 0.004 0.000 0.799 63 E HN 0.412 nan 8.360 nan 0.000 0.518 64 G N 1.916 110.717 108.800 0.002 0.000 2.171 64 G HA2 -0.226 3.734 3.960 0.000 0.000 0.238 64 G HA3 -0.226 3.734 3.960 0.000 0.000 0.238 64 G C -0.535 174.367 174.900 0.002 0.000 1.039 64 G CA 0.271 45.372 45.100 0.002 0.000 0.759 64 G HN 0.333 nan 8.290 nan 0.000 0.501 65 D N 0.000 120.401 120.400 0.002 0.000 0.000 65 D HA 0.000 4.640 4.640 0.000 0.000 0.000 65 D CA 0.000 54.001 54.000 0.002 0.000 0.000 65 D CB 0.000 40.801 40.800 0.002 0.000 0.000 65 D HN 0.000 nan 8.370 nan 0.000 0.000