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 3kw6_1_A DATA FIRST_RESID -1 DATA SEQUENCE PPPNEEARLD ILKIHSRKXN LTRGINLRKI AELXPGASGA EVKGVCTEAG DATA SEQUENCE XYALRERRVH VTQEDFEXAV AKVXQ 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 P HA 0.000 nan 4.420 nan 0.000 0.000 -1 P C 0.000 177.306 177.300 0.010 0.000 0.000 -1 P CA 0.000 63.106 63.100 0.010 0.000 0.000 -1 P CB 0.000 31.705 31.700 0.008 0.000 0.000 0 P HA 0.371 nan 4.420 nan 0.000 0.238 0 P C -1.667 175.640 177.300 0.012 0.000 1.153 0 P CA 0.534 63.641 63.100 0.011 0.000 0.900 0 P CB -0.403 31.303 31.700 0.010 0.000 1.009 1 P HA 0.034 nan 4.420 nan 0.000 0.261 1 P C -0.556 176.754 177.300 0.016 0.000 1.183 1 P CA 0.425 63.535 63.100 0.017 0.000 0.761 1 P CB 0.235 31.949 31.700 0.023 0.000 0.785 2 N N 1.307 120.015 118.700 0.013 0.000 2.366 2 N HA -0.004 4.736 4.740 -0.000 0.000 0.277 2 N C 1.089 176.606 175.510 0.012 0.000 1.275 2 N CA -0.428 52.629 53.050 0.011 0.000 0.964 2 N CB 0.170 38.662 38.487 0.009 0.000 1.167 2 N HN 0.497 nan 8.380 nan 0.000 0.568 3 E N -0.674 119.532 120.200 0.010 0.000 2.049 3 E HA -0.279 4.070 4.350 -0.000 0.000 0.198 3 E C 1.055 177.661 176.600 0.009 0.000 1.007 3 E CA 1.345 57.751 56.400 0.009 0.000 0.809 3 E CB 0.005 29.709 29.700 0.006 0.000 0.749 3 E HN 0.539 nan 8.360 nan 0.000 0.450 4 E N -0.104 120.100 120.200 0.007 0.000 2.110 4 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 4 E C 1.880 178.486 176.600 0.010 0.000 0.988 4 E CA 0.980 57.384 56.400 0.006 0.000 0.804 4 E CB -0.239 29.463 29.700 0.004 0.000 0.745 4 E HN 0.369 nan 8.360 nan 0.000 0.458 5 A N 1.317 124.145 122.820 0.013 0.000 1.930 5 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 5 A C 2.171 179.772 177.584 0.027 0.000 1.175 5 A CA 0.989 53.037 52.037 0.019 0.000 0.627 5 A CB -0.276 18.735 19.000 0.018 0.000 0.815 5 A HN 0.081 nan 8.150 nan 0.000 0.443 6 R N -1.185 119.331 120.500 0.027 0.000 2.066 6 R HA -0.074 4.265 4.340 -0.000 0.000 0.232 6 R C 2.110 178.434 176.300 0.040 0.000 1.131 6 R CA 1.366 57.488 56.100 0.036 0.000 0.955 6 R CB -0.655 29.664 30.300 0.031 0.000 0.851 6 R HN 0.467 nan 8.270 nan 0.000 0.432 7 L N 1.880 123.118 121.223 0.024 0.000 2.042 7 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 7 L C 1.260 178.142 176.870 0.020 0.000 1.076 7 L CA 1.945 56.793 54.840 0.014 0.000 0.749 7 L CB -0.554 41.504 42.059 -0.001 0.000 0.893 7 L HN 0.076 nan 8.230 nan 0.000 0.432 8 D N -0.474 119.938 120.400 0.021 0.000 2.178 8 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 8 D C 2.317 178.638 176.300 0.035 0.000 0.980 8 D CA 1.567 55.577 54.000 0.018 0.000 0.842 8 D CB -0.094 40.714 40.800 0.012 0.000 0.948 8 D HN 0.458 nan 8.370 nan 0.000 0.472 9 I N 0.158 120.768 120.570 0.067 0.000 2.439 9 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 9 I C 2.192 178.428 176.117 0.198 0.000 1.139 9 I CA 0.443 61.824 61.300 0.136 0.000 1.438 9 I CB 0.007 38.095 38.000 0.146 0.000 1.085 9 I HN -0.028 nan 8.210 nan 0.000 0.427 10 L N 0.430 121.733 121.223 0.134 0.000 2.109 10 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 10 L C 2.472 179.407 176.870 0.108 0.000 1.086 10 L CA 1.353 56.280 54.840 0.146 0.000 0.760 10 L CB -0.437 41.669 42.059 0.078 0.000 0.910 10 L HN 0.130 nan 8.230 nan 0.000 0.437 11 K N 0.138 120.566 120.400 0.047 0.000 2.097 11 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 11 K C 2.069 178.673 176.600 0.006 0.000 1.050 11 K CA 1.119 57.416 56.287 0.017 0.000 0.938 11 K CB -0.077 32.420 32.500 -0.004 0.000 0.718 11 K HN 0.234 nan 8.250 nan 0.000 0.442 12 I N 0.637 121.191 120.570 -0.027 0.000 2.179 12 I HA -0.276 3.893 4.170 -0.000 0.000 0.242 12 I C 2.046 178.045 176.117 -0.197 0.000 1.088 12 I CA 1.269 62.482 61.300 -0.144 0.000 1.357 12 I CB -0.269 37.580 38.000 -0.253 0.000 1.051 12 I HN 0.289 nan 8.210 nan 0.000 0.409 13 H N -0.579 118.524 119.070 0.053 0.000 2.551 13 H HA 0.137 4.693 4.556 -0.000 0.000 0.266 13 H C 2.073 177.454 175.328 0.088 0.000 0.977 13 H CA 0.589 56.675 56.048 0.062 0.000 1.163 13 H CB 0.348 30.148 29.762 0.064 0.000 1.381 13 H HN 0.241 nan 8.280 nan 0.000 0.581 14 S N 0.062 115.873 115.700 0.185 0.000 2.517 14 S HA 0.011 4.480 4.470 -0.000 0.000 0.214 14 S C 2.080 176.746 174.600 0.110 0.000 0.991 14 S CA -0.186 58.128 58.200 0.189 0.000 0.906 14 S CB 0.571 63.891 63.200 0.199 0.000 0.789 14 S HN 0.222 nan 8.310 nan 0.000 0.513 15 R N 2.197 122.735 120.500 0.063 0.000 2.133 15 R HA -0.048 4.292 4.340 -0.000 0.000 0.247 15 R C 0.714 177.038 176.300 0.040 0.000 1.151 15 R CA 1.448 57.568 56.100 0.033 0.000 0.971 15 R CB 0.002 30.303 30.300 0.002 0.000 0.866 15 R HN 0.121 nan 8.270 nan 0.000 0.447 19 L N 1.337 122.638 121.223 0.130 0.000 2.462 19 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 19 L C 1.169 178.100 176.870 0.102 0.000 1.166 19 L CA 0.396 55.321 54.840 0.142 0.000 0.880 19 L CB 0.153 42.273 42.059 0.102 0.000 1.142 19 L HN 0.203 nan 8.230 nan 0.000 0.473 20 T N 3.341 117.964 114.554 0.116 0.000 2.903 20 T HA 0.002 4.351 4.350 -0.000 0.000 0.314 20 T C 0.586 175.295 174.700 0.014 0.000 1.078 20 T CA -0.281 61.844 62.100 0.043 0.000 1.114 20 T CB 0.322 69.214 68.868 0.041 0.000 0.987 20 T HN 0.503 nan 8.240 nan 0.000 0.548 21 R N 1.120 121.610 120.500 -0.016 0.000 2.538 21 R HA 0.236 4.576 4.340 -0.000 0.000 0.282 21 R C 1.158 177.449 176.300 -0.015 0.000 1.009 21 R CA 1.068 57.158 56.100 -0.016 0.000 1.063 21 R CB -0.462 29.823 30.300 -0.026 0.000 0.945 21 R HN 0.996 nan 8.270 nan 0.000 0.414 22 G N 4.262 113.052 108.800 -0.016 0.000 2.160 22 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.244 22 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.244 22 G C 0.092 174.977 174.900 -0.023 0.000 1.022 22 G CA 0.216 45.305 45.100 -0.019 0.000 0.741 22 G HN 0.667 nan 8.290 nan 0.000 0.508 23 I N 0.008 120.561 120.570 -0.029 0.000 2.720 23 I HA 0.407 4.577 4.170 -0.000 0.000 0.287 23 I C 0.031 176.094 176.117 -0.089 0.000 1.090 23 I CA -0.835 60.433 61.300 -0.053 0.000 1.384 23 I CB 0.803 38.767 38.000 -0.059 0.000 1.420 23 I HN 0.113 nan 8.210 nan 0.000 0.575 24 N N 6.997 125.627 118.700 -0.117 0.000 2.623 24 N HA 0.238 4.978 4.740 -0.000 0.000 0.256 24 N C 0.306 175.714 175.510 -0.170 0.000 1.045 24 N CA -0.334 52.648 53.050 -0.113 0.000 0.863 24 N CB 1.168 39.614 38.487 -0.068 0.000 1.182 24 N HN 0.666 nan 8.380 nan 0.000 0.523 25 L N 1.974 123.077 121.223 -0.199 0.000 2.201 25 L HA -0.002 4.338 4.340 -0.000 0.000 0.212 25 L C 2.447 179.242 176.870 -0.124 0.000 1.105 25 L CA 0.695 55.395 54.840 -0.232 0.000 0.775 25 L CB -0.070 41.862 42.059 -0.210 0.000 0.913 25 L HN 0.473 nan 8.230 nan 0.000 0.440 26 R N 0.940 121.390 120.500 -0.082 0.000 2.081 26 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 26 R C 2.205 178.482 176.300 -0.038 0.000 1.131 26 R CA 1.343 57.414 56.100 -0.047 0.000 0.960 26 R CB 0.015 30.294 30.300 -0.035 0.000 0.856 26 R HN 0.241 nan 8.270 nan 0.000 0.436 27 K N 0.059 120.432 120.400 -0.045 0.000 2.209 27 K HA -0.102 4.217 4.320 -0.000 0.000 0.204 27 K C 1.886 178.476 176.600 -0.017 0.000 1.048 27 K CA 0.883 57.153 56.287 -0.028 0.000 0.940 27 K CB 0.026 32.509 32.500 -0.028 0.000 0.729 27 K HN 0.216 nan 8.250 nan 0.000 0.451 28 I N 0.841 121.391 120.570 -0.034 0.000 2.286 28 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 28 I C 2.441 178.571 176.117 0.022 0.000 1.104 28 I CA 0.980 62.283 61.300 0.005 0.000 1.397 28 I CB -1.434 36.555 38.000 -0.019 0.000 1.072 28 I HN 0.038 nan 8.210 nan 0.000 0.417 29 A N 0.751 123.573 122.820 0.003 0.000 1.908 29 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 29 A C 2.178 179.771 177.584 0.015 0.000 1.181 29 A CA 1.584 53.630 52.037 0.015 0.000 0.627 29 A CB -0.709 18.294 19.000 0.005 0.000 0.818 29 A HN 0.500 nan 8.150 nan 0.000 0.445 30 E N -0.355 119.849 120.200 0.007 0.000 2.209 30 E HA -0.071 4.278 4.350 -0.000 0.000 0.196 30 E C 0.369 176.977 176.600 0.014 0.000 0.993 30 E CA 0.269 56.673 56.400 0.008 0.000 0.819 30 E CB -0.288 29.413 29.700 0.002 0.000 0.745 30 E HN 0.612 nan 8.360 nan 0.000 0.477 34 G N 0.593 109.401 108.800 0.013 0.000 2.157 34 G HA2 0.109 4.069 3.960 -0.000 0.000 0.248 34 G HA3 0.109 4.069 3.960 -0.000 0.000 0.248 34 G C 0.310 175.217 174.900 0.013 0.000 0.979 34 G CA 0.223 45.331 45.100 0.012 0.000 0.650 34 G HN 0.940 nan 8.290 nan 0.000 0.529 35 A N 0.336 123.166 122.820 0.016 0.000 2.327 35 A HA 0.820 5.140 4.320 -0.000 0.000 0.283 35 A C 0.891 178.484 177.584 0.016 0.000 1.127 35 A CA 0.807 52.855 52.037 0.017 0.000 0.810 35 A CB 0.680 19.693 19.000 0.022 0.000 1.066 35 A HN 1.912 nan 8.150 nan 0.000 0.492 36 S N 1.528 117.235 115.700 0.013 0.000 2.614 36 S HA 0.410 4.880 4.470 -0.000 0.000 0.265 36 S C 1.335 175.944 174.600 0.015 0.000 1.303 36 S CA -0.052 58.155 58.200 0.012 0.000 1.000 36 S CB 1.019 64.223 63.200 0.007 0.000 0.935 36 S HN 1.341 nan 8.310 nan 0.000 0.551 37 G N 0.620 109.431 108.800 0.018 0.000 2.450 37 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.220 37 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.220 37 G C 1.481 176.389 174.900 0.015 0.000 1.130 37 G CA 0.723 45.838 45.100 0.026 0.000 0.760 37 G HN 1.096 nan 8.290 nan 0.000 0.557 38 A N 0.842 123.663 122.820 0.002 0.000 1.898 38 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 38 A C 2.142 179.710 177.584 -0.028 0.000 1.181 38 A CA 1.776 53.802 52.037 -0.018 0.000 0.620 38 A CB -0.324 18.667 19.000 -0.015 0.000 0.819 38 A HN 0.446 nan 8.150 nan 0.000 0.442 39 E N -0.279 119.914 120.200 -0.011 0.000 2.153 39 E HA -0.108 4.241 4.350 -0.000 0.000 0.194 39 E C 1.924 178.524 176.600 0.000 0.000 0.988 39 E CA 1.179 57.574 56.400 -0.007 0.000 0.811 39 E CB -0.217 29.485 29.700 0.004 0.000 0.746 39 E HN 0.438 nan 8.360 nan 0.000 0.466 40 V N 1.622 121.543 119.914 0.012 0.000 2.358 40 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 40 V C 2.365 178.466 176.094 0.011 0.000 1.047 40 V CA 1.799 64.121 62.300 0.035 0.000 1.035 40 V CB -0.441 31.414 31.823 0.054 0.000 0.658 40 V HN 0.195 nan 8.190 nan 0.000 0.452 41 K N 0.548 120.913 120.400 -0.057 0.000 2.097 41 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 41 K C 2.164 178.663 176.600 -0.169 0.000 1.049 41 K CA 1.649 57.803 56.287 -0.222 0.000 0.933 41 K CB -0.597 31.694 32.500 -0.349 0.000 0.717 41 K HN 0.486 nan 8.250 nan 0.000 0.442 42 G N 0.522 109.261 108.800 -0.102 0.000 2.422 42 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 42 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 42 G C 1.456 176.315 174.900 -0.067 0.000 1.146 42 G CA 0.812 45.861 45.100 -0.084 0.000 0.769 42 G HN 0.209 nan 8.290 nan 0.000 0.547 43 V N 0.361 120.262 119.914 -0.022 0.000 2.490 43 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 43 V C 3.006 179.070 176.094 -0.051 0.000 1.061 43 V CA 1.714 64.019 62.300 0.008 0.000 1.064 43 V CB -0.494 31.387 31.823 0.098 0.000 0.670 43 V HN 0.520 nan 8.190 nan 0.000 0.461 44 C N 0.252 119.546 119.300 -0.010 0.000 2.462 44 C HA -0.133 4.327 4.460 -0.000 0.000 0.278 44 C C 3.194 178.098 174.990 -0.145 0.000 1.253 44 C CA 1.651 60.653 59.018 -0.027 0.000 1.713 44 C CB -1.288 26.521 27.740 0.114 0.000 2.049 44 C HN 0.756 nan 8.230 nan 0.000 0.477 45 T N -0.544 113.940 114.554 -0.118 0.000 2.788 45 T HA -0.161 4.188 4.350 -0.000 0.000 0.268 45 T C 1.553 176.157 174.700 -0.160 0.000 1.044 45 T CA 1.566 63.593 62.100 -0.121 0.000 1.139 45 T CB -0.377 68.424 68.868 -0.112 0.000 0.867 45 T HN 0.430 nan 8.240 nan 0.000 0.454 46 E N 1.493 121.589 120.200 -0.173 0.000 2.150 46 E HA 0.088 4.438 4.350 -0.000 0.000 0.193 46 E C 2.527 178.985 176.600 -0.236 0.000 0.985 46 E CA 1.149 57.412 56.400 -0.227 0.000 0.814 46 E CB -0.604 28.990 29.700 -0.176 0.000 0.752 46 E HN 0.729 nan 8.360 nan 0.000 0.466 47 A N 1.294 123.967 122.820 -0.245 0.000 1.930 47 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 47 A C 1.674 179.132 177.584 -0.211 0.000 1.175 47 A CA 1.224 53.082 52.037 -0.298 0.000 0.627 47 A CB -0.814 17.565 19.000 -1.035 0.000 0.815 47 A HN 0.248 nan 8.150 nan 0.000 0.443 51 A N 0.949 123.806 122.820 0.062 0.000 1.841 51 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 51 A C 1.814 179.373 177.584 -0.042 0.000 1.195 51 A CA 1.691 53.717 52.037 -0.019 0.000 0.611 51 A CB -0.878 18.089 19.000 -0.055 0.000 0.835 51 A HN 0.384 nan 8.150 nan 0.000 0.443 52 L N -0.697 120.499 121.223 -0.044 0.000 2.043 52 L HA -0.226 4.113 4.340 -0.000 0.000 0.212 52 L C 2.793 179.644 176.870 -0.032 0.000 1.075 52 L CA 1.829 56.641 54.840 -0.045 0.000 0.752 52 L CB -0.508 41.521 42.059 -0.049 0.000 0.891 52 L HN 0.493 nan 8.230 nan 0.000 0.432 53 R N 0.603 121.091 120.500 -0.020 0.000 2.159 53 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 53 R C 1.343 177.647 176.300 0.006 0.000 1.131 53 R CA 1.453 57.550 56.100 -0.004 0.000 0.982 53 R CB 0.008 30.321 30.300 0.021 0.000 0.868 53 R HN 0.444 nan 8.270 nan 0.000 0.453 54 E N 0.116 120.317 120.200 0.002 0.000 2.451 54 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 54 E C -0.517 176.066 176.600 -0.028 0.000 1.027 54 E CA -0.267 56.130 56.400 -0.006 0.000 0.914 54 E CB 0.511 30.210 29.700 -0.002 0.000 1.054 54 E HN 0.174 nan 8.360 nan 0.000 0.461 55 R N 0.410 120.890 120.500 -0.034 0.000 3.525 55 R HA -0.185 4.155 4.340 -0.000 0.000 0.276 55 R C -0.566 175.691 176.300 -0.071 0.000 1.116 55 R CA 0.663 56.739 56.100 -0.040 0.000 0.745 55 R CB -2.496 27.791 30.300 -0.022 0.000 1.185 55 R HN 0.241 nan 8.270 nan 0.000 0.454 56 R N -0.354 120.074 120.500 -0.119 0.000 2.562 56 R HA 0.395 4.735 4.340 -0.000 0.000 0.298 56 R C 1.083 177.249 176.300 -0.222 0.000 0.961 56 R CA -0.449 55.500 56.100 -0.252 0.000 0.881 56 R CB 2.180 32.229 30.300 -0.419 0.000 1.159 56 R HN -0.011 nan 8.270 nan 0.000 0.450 57 V N 2.751 122.542 119.914 -0.205 0.000 3.174 57 V HA -0.031 4.088 4.120 -0.000 0.000 0.254 57 V C 0.006 176.073 176.094 -0.045 0.000 1.120 57 V CA 0.943 63.194 62.300 -0.081 0.000 1.114 57 V CB -0.348 31.472 31.823 -0.005 0.000 0.756 57 V HN 0.800 nan 8.190 nan 0.000 0.467 58 H N -0.882 118.209 119.070 0.035 0.000 2.562 58 H HA 0.648 5.203 4.556 -0.000 0.000 0.314 58 H C -0.658 174.705 175.328 0.059 0.000 1.079 58 H CA -0.883 55.193 56.048 0.047 0.000 1.349 58 H CB 0.639 30.425 29.762 0.042 0.000 1.432 58 H HN -0.014 nan 8.280 nan 0.000 0.479 59 V N 4.318 124.351 119.914 0.198 0.000 2.509 59 V HA 0.327 4.446 4.120 -0.000 0.000 0.284 59 V C 0.782 177.045 176.094 0.281 0.000 1.047 59 V CA -0.202 62.209 62.300 0.185 0.000 0.952 59 V CB 1.169 33.089 31.823 0.162 0.000 0.988 59 V HN 1.130 nan 8.190 nan 0.000 0.469 60 T N 1.206 115.912 114.554 0.253 0.000 2.948 60 T HA 0.354 4.704 4.350 -0.000 0.000 0.285 60 T C 0.665 175.536 174.700 0.286 0.000 1.019 60 T CA -0.474 61.765 62.100 0.233 0.000 1.013 60 T CB 1.674 70.642 68.868 0.167 0.000 1.117 60 T HN 0.410 nan 8.240 nan 0.000 0.533 61 Q N 0.157 120.069 119.800 0.186 0.000 2.135 61 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 61 Q C 2.068 178.167 176.000 0.165 0.000 0.981 61 Q CA 2.135 58.036 55.803 0.163 0.000 0.856 61 Q CB -0.392 28.383 28.738 0.061 0.000 0.902 61 Q HN 0.897 nan 8.270 nan 0.000 0.425 62 E N -0.623 119.636 120.200 0.098 0.000 2.106 62 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 62 E C 1.125 177.719 176.600 -0.011 0.000 0.984 62 E CA 1.237 57.654 56.400 0.029 0.000 0.806 62 E CB 0.016 29.710 29.700 -0.010 0.000 0.750 62 E HN 0.434 nan 8.360 nan 0.000 0.458 63 D N -0.057 120.358 120.400 0.025 0.000 2.104 63 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 63 D C 1.719 178.020 176.300 0.002 0.000 0.994 63 D CA 1.038 55.019 54.000 -0.033 0.000 0.830 63 D CB -0.412 40.394 40.800 0.010 0.000 0.959 63 D HN 0.230 nan 8.370 nan 0.000 0.452 64 F N 1.432 121.412 119.950 0.051 0.000 2.102 64 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 64 F C 1.606 177.429 175.800 0.038 0.000 1.105 64 F CA 0.867 58.902 58.000 0.058 0.000 1.239 64 F CB -0.232 38.794 39.000 0.044 0.000 0.991 64 F HN -0.150 nan 8.300 nan 0.000 0.474 68 V N 1.480 121.461 119.914 0.112 0.000 2.252 68 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 68 V C 3.012 179.145 176.094 0.066 0.000 1.056 68 V CA 2.802 65.154 62.300 0.086 0.000 1.022 68 V CB -1.268 30.608 31.823 0.088 0.000 0.641 68 V HN 0.785 nan 8.190 nan 0.000 0.445 69 A N -0.551 122.307 122.820 0.064 0.000 1.972 69 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 69 A C 2.348 179.965 177.584 0.056 0.000 1.169 69 A CA 2.123 54.190 52.037 0.049 0.000 0.635 69 A CB -0.451 18.572 19.000 0.038 0.000 0.810 69 A HN 0.572 nan 8.150 nan 0.000 0.446 70 K N -0.315 120.134 120.400 0.083 0.000 2.001 70 K HA 0.004 4.323 4.320 -0.000 0.000 0.208 70 K C 0.772 177.394 176.600 0.037 0.000 1.048 70 K CA 0.987 57.319 56.287 0.076 0.000 0.932 70 K CB -0.291 32.281 32.500 0.119 0.000 0.715 70 K HN 0.261 nan 8.250 nan 0.000 0.437 73 Q N 0.000 119.813 119.800 0.021 0.000 2.315 73 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 73 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 73 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 73 Q HN 0.000 nan 8.270 nan 0.000 0.481