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 3orb_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 0.000 0.000 0.502 7 G N 0.226 109.026 108.800 -0.000 0.000 2.325 7 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.248 7 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.248 7 G C 0.412 175.312 174.900 -0.000 0.000 1.108 7 G CA 0.315 45.415 45.100 -0.000 0.000 0.881 7 G HN 0.929 nan 8.290 nan 0.000 0.494 8 S N -1.240 114.460 115.700 -0.000 0.000 2.633 8 S HA 0.844 5.314 4.470 -0.000 0.000 0.257 8 S C 0.912 175.512 174.600 -0.000 0.000 1.265 8 S CA 1.500 59.700 58.200 -0.000 0.000 0.980 8 S CB 1.432 64.632 63.200 0.000 0.000 1.017 8 S HN 2.061 nan 8.310 nan 0.000 0.577 9 T N -0.123 114.431 114.554 -0.000 0.000 2.591 9 T HA -0.018 4.332 4.350 -0.000 0.000 0.135 9 T C -1.660 173.040 174.700 -0.000 0.000 2.475 9 T CA 0.107 62.207 62.100 -0.000 0.000 1.037 9 T CB -1.246 67.622 68.868 -0.001 0.000 2.563 9 T HN 1.002 nan 8.240 nan 0.000 0.252 10 R N 0.356 120.856 120.500 -0.001 0.000 1.052 10 R HA -0.050 4.290 4.340 -0.000 0.000 0.427 10 R C -0.581 175.719 176.300 -0.001 0.000 1.365 10 R CA 0.988 57.087 56.100 -0.001 0.000 1.346 10 R CB -1.182 29.118 30.300 -0.001 0.000 3.713 10 R HN 0.955 nan 8.270 nan 0.000 0.503 11 N N -1.432 117.268 118.700 -0.001 0.000 2.935 11 N HA 0.368 5.108 4.740 -0.000 0.000 0.248 11 N C -0.553 174.956 175.510 -0.002 0.000 1.276 11 N CA -0.104 52.945 53.050 -0.001 0.000 0.906 11 N CB 1.407 39.894 38.487 -0.001 0.000 1.564 11 N HN 0.617 nan 8.380 nan 0.000 0.500 12 G N 0.817 109.616 108.800 -0.002 0.000 2.634 12 G HA2 0.246 4.206 3.960 -0.000 0.000 0.255 12 G HA3 0.246 4.206 3.960 -0.000 0.000 0.255 12 G C -0.207 174.691 174.900 -0.003 0.000 1.205 12 G CA -0.088 45.011 45.100 -0.003 0.000 0.884 12 G HN 0.612 nan 8.290 nan 0.000 0.549 13 R N -0.334 120.164 120.500 -0.003 0.000 2.553 13 R HA 0.259 4.599 4.340 -0.000 0.000 0.263 13 R C 1.066 177.364 176.300 -0.003 0.000 1.066 13 R CA -0.146 55.952 56.100 -0.003 0.000 1.135 13 R CB 0.405 30.703 30.300 -0.004 0.000 1.148 13 R HN 0.630 nan 8.270 nan 0.000 0.558 14 D N 0.076 120.475 120.400 -0.002 0.000 2.052 14 D HA -0.390 4.250 4.640 -0.000 0.000 0.623 14 D C 0.480 176.778 176.300 -0.002 0.000 0.591 14 D CA 3.072 57.071 54.000 -0.002 0.000 1.639 14 D CB -0.370 40.429 40.800 -0.003 0.000 0.220 14 D HN 0.599 nan 8.370 nan 0.000 0.184 15 S N -2.596 113.102 115.700 -0.004 0.000 1.550 15 S HA -0.261 4.209 4.470 -0.000 0.000 0.244 15 S C 0.587 175.185 174.600 -0.003 0.000 0.802 15 S CA 1.840 60.038 58.200 -0.004 0.000 1.269 15 S CB -0.853 62.345 63.200 -0.004 0.000 1.512 15 S HN 0.547 nan 8.310 nan 0.000 0.512 16 E N -0.686 119.513 120.200 -0.001 0.000 3.010 16 E HA -0.214 4.136 4.350 -0.000 0.000 0.383 16 E C 0.517 177.118 176.600 0.002 0.000 1.454 16 E CA 2.283 58.683 56.400 0.000 0.000 1.171 16 E CB -1.865 27.834 29.700 -0.001 0.000 1.619 16 E HN 2.315 nan 8.360 nan 0.000 0.517 17 A N 1.478 124.299 122.820 0.002 0.000 3.938 17 A HA 0.135 4.455 4.320 -0.000 0.000 0.617 17 A C 0.184 177.773 177.584 0.008 0.000 0.745 17 A CA 2.826 54.866 52.037 0.005 0.000 0.311 17 A CB -1.025 17.978 19.000 0.005 0.000 3.551 17 A HN 1.845 nan 8.150 nan 0.000 0.519 18 K N -1.812 118.596 120.400 0.013 0.000 8.581 18 K HA 0.063 4.383 4.320 -0.000 0.000 0.689 18 K C -0.181 176.436 176.600 0.028 0.000 2.515 18 K CA 1.409 57.708 56.287 0.020 0.000 1.898 18 K CB -0.461 32.048 32.500 0.014 0.000 2.265 18 K HN 2.059 nan 8.250 nan 0.000 0.359 19 R N 4.093 124.624 120.500 0.052 0.000 2.504 19 R HA 0.148 4.488 4.340 -0.000 0.000 0.291 19 R C 0.639 176.957 176.300 0.030 0.000 0.974 19 R CA 0.591 56.738 56.100 0.079 0.000 1.077 19 R CB 0.049 30.460 30.300 0.185 0.000 0.926 19 R HN 0.519 nan 8.270 nan 0.000 0.407 20 L N 1.719 122.935 121.223 -0.013 0.000 2.467 20 L HA 0.274 4.614 4.340 -0.000 0.000 0.213 20 L C 1.486 178.239 176.870 -0.194 0.000 1.053 20 L CA 0.598 55.399 54.840 -0.064 0.000 0.847 20 L CB -0.194 41.834 42.059 -0.051 0.000 1.075 20 L HN 0.899 nan 8.230 nan 0.000 0.479 21 G N -0.462 108.167 108.800 -0.284 0.000 2.574 21 G HA2 0.504 4.464 3.960 -0.000 0.000 0.248 21 G HA3 0.504 4.464 3.960 -0.000 0.000 0.248 21 G C -0.910 173.838 174.900 -0.255 0.000 1.422 21 G CA 0.185 44.896 45.100 -0.648 0.000 1.051 21 G HN -0.014 nan 8.290 nan 0.000 0.560 22 V N -1.490 118.396 119.914 -0.047 0.000 2.661 22 V HA 0.392 4.512 4.120 -0.000 0.000 0.266 22 V C -0.278 176.131 176.094 0.524 0.000 1.820 22 V CA 0.651 63.189 62.300 0.396 0.000 0.838 22 V CB 0.720 32.702 31.823 0.264 0.000 1.369 22 V HN 2.139 nan 8.190 nan 0.000 0.417 23 K N 2.924 123.630 120.400 0.510 0.000 2.238 23 K HA -0.237 4.083 4.320 -0.000 0.000 0.375 23 K C -0.110 176.691 176.600 0.334 0.000 1.602 23 K CA 1.372 57.874 56.287 0.359 0.000 0.888 23 K CB -0.666 31.972 32.500 0.230 0.000 1.136 23 K HN 2.317 nan 8.250 nan 0.000 0.859 24 R N 0.586 121.215 120.500 0.214 0.000 2.640 24 R HA 0.427 4.767 4.340 -0.000 0.000 0.270 24 R C -0.961 175.483 176.300 0.239 0.000 1.024 24 R CA 0.814 57.015 56.100 0.168 0.000 1.085 24 R CB -0.021 30.326 30.300 0.077 0.000 0.963 24 R HN 0.581 nan 8.270 nan 0.000 0.426 25 F N 1.780 121.759 119.950 0.047 0.000 2.660 25 F HA 0.324 4.851 4.527 -0.000 0.000 0.320 25 F C 1.072 176.891 175.800 0.032 0.000 1.099 25 F CA -0.055 57.971 58.000 0.044 0.000 1.061 25 F CB 1.582 40.617 39.000 0.058 0.000 1.300 25 F HN 0.655 nan 8.300 nan 0.000 0.479 26 G N 2.607 111.573 108.800 0.277 0.000 2.596 26 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.223 26 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.223 26 G C 1.023 176.035 174.900 0.186 0.000 1.120 26 G CA 0.673 45.883 45.100 0.183 0.000 0.752 26 G HN 1.909 nan 8.290 nan 0.000 0.596 27 G N 0.180 109.129 108.800 0.248 0.000 2.222 27 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.234 27 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.234 27 G C 0.146 175.096 174.900 0.083 0.000 0.698 27 G CA 0.693 45.861 45.100 0.113 0.000 1.094 27 G HN 0.762 nan 8.290 nan 0.000 0.316 28 E N 1.223 121.468 120.200 0.075 0.000 2.718 28 E HA 0.340 4.690 4.350 -0.000 0.000 0.263 28 E C 2.023 178.655 176.600 0.054 0.000 1.434 28 E CA 0.290 56.727 56.400 0.062 0.000 1.106 28 E CB -0.056 29.677 29.700 0.056 0.000 1.029 28 E HN 0.267 nan 8.360 nan 0.000 0.631 29 S N -1.126 114.604 115.700 0.051 0.000 2.407 29 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 29 S C 0.938 175.583 174.600 0.074 0.000 1.036 29 S CA 1.366 59.598 58.200 0.053 0.000 1.013 29 S CB -0.133 63.096 63.200 0.047 0.000 0.820 29 S HN 0.423 nan 8.310 nan 0.000 0.476 30 V N 1.103 121.070 119.914 0.089 0.000 5.065 30 V HA 0.284 4.404 4.120 -0.000 0.000 0.803 30 V C -1.054 175.138 176.094 0.163 0.000 2.303 30 V CA -0.410 61.989 62.300 0.165 0.000 3.820 30 V CB -0.341 31.594 31.823 0.187 0.000 0.818 30 V HN 0.225 nan 8.190 nan 0.000 0.654 31 L N 1.878 123.161 121.223 0.101 0.000 2.395 31 L HA 0.644 4.984 4.340 -0.000 0.000 0.269 31 L C 1.285 178.207 176.870 0.086 0.000 1.133 31 L CA 0.265 55.140 54.840 0.059 0.000 0.812 31 L CB 1.142 43.207 42.059 0.011 0.000 1.125 31 L HN 0.433 nan 8.230 nan 0.000 0.452 32 A N 2.131 124.983 122.820 0.053 0.000 3.051 32 A HA 0.251 4.571 4.320 -0.000 0.000 0.275 32 A C 1.034 178.626 177.584 0.014 0.000 1.900 32 A CA 0.037 52.114 52.037 0.066 0.000 1.496 32 A CB -1.225 17.786 19.000 0.018 0.000 1.013 32 A HN 0.898 nan 8.150 nan 0.000 0.611 33 G N 0.852 109.651 108.800 -0.001 0.000 3.008 33 G HA2 0.429 4.389 3.960 -0.000 0.000 0.272 33 G HA3 0.429 4.389 3.960 -0.000 0.000 0.272 33 G C 0.198 175.056 174.900 -0.069 0.000 0.764 33 G CA 0.599 45.652 45.100 -0.079 0.000 2.029 33 G HN 1.813 nan 8.290 nan 0.000 0.587 34 S N 0.835 116.520 115.700 -0.026 0.000 2.663 34 S HA -0.158 4.312 4.470 -0.000 0.000 0.854 34 S C -0.070 174.541 174.600 0.018 0.000 0.745 34 S CA -0.250 57.956 58.200 0.010 0.000 1.605 34 S CB -1.301 61.908 63.200 0.016 0.000 1.155 34 S HN 0.785 nan 8.310 nan 0.000 0.330 35 I N 5.880 126.461 120.570 0.018 0.000 4.081 35 I HA 0.384 4.554 4.170 -0.000 0.000 0.333 35 I C 0.465 176.592 176.117 0.017 0.000 1.413 35 I CA -0.505 60.806 61.300 0.018 0.000 1.110 35 I CB 0.095 38.099 38.000 0.008 0.000 1.082 35 I HN 0.748 nan 8.210 nan 0.000 0.402 36 I N 2.480 123.060 120.570 0.016 0.000 3.115 36 I HA -0.087 4.083 4.170 -0.000 0.000 0.298 36 I C 0.548 176.672 176.117 0.012 0.000 1.162 36 I CA 0.223 61.529 61.300 0.009 0.000 1.648 36 I CB -0.395 37.606 38.000 0.002 0.000 1.551 36 I HN -0.016 nan 8.210 nan 0.000 0.764 37 V N 6.609 126.541 119.914 0.030 0.000 3.709 37 V HA 0.280 4.400 4.120 -0.000 0.000 0.276 37 V C 1.146 177.288 176.094 0.080 0.000 0.967 37 V CA -0.647 61.698 62.300 0.074 0.000 0.944 37 V CB 0.430 32.282 31.823 0.048 0.000 1.243 37 V HN 0.818 nan 8.190 nan 0.000 0.413 38 R N -0.128 120.484 120.500 0.186 0.000 3.322 38 R HA -0.204 4.136 4.340 -0.000 0.000 0.266 38 R C 0.338 176.655 176.300 0.029 0.000 1.072 38 R CA 1.065 57.253 56.100 0.148 0.000 0.715 38 R CB -1.903 28.431 30.300 0.057 0.000 1.199 38 R HN 0.924 nan 8.270 nan 0.000 0.421 39 Q N 0.087 119.837 119.800 -0.083 0.000 1.781 39 Q HA 0.102 4.442 4.340 -0.000 0.000 0.148 39 Q C 0.273 175.932 176.000 -0.568 0.000 0.510 39 Q CA -0.382 55.268 55.803 -0.256 0.000 0.807 39 Q CB 0.552 29.199 28.738 -0.151 0.000 0.939 39 Q HN 0.253 nan 8.270 nan 0.000 0.252 40 R N 0.528 120.617 120.500 -0.683 0.000 3.255 40 R HA -0.263 4.077 4.340 -0.000 0.000 0.229 40 R C 0.257 175.871 176.300 -1.144 0.000 0.920 40 R CA 1.046 56.728 56.100 -0.697 0.000 0.624 40 R CB -1.197 28.714 30.300 -0.648 0.000 1.072 40 R HN 0.630 nan 8.270 nan 0.000 0.491 41 G N -3.117 105.054 108.800 -1.047 0.000 3.680 41 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.211 41 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.211 41 G C 0.832 175.441 174.900 -0.485 0.000 1.509 41 G CA 0.375 44.894 45.100 -0.968 0.000 0.868 41 G HN 0.243 nan 8.290 nan 0.000 0.759 42 T N 1.334 115.716 114.554 -0.287 0.000 2.680 42 T HA -0.002 4.348 4.350 -0.000 0.000 0.268 42 T C 0.662 175.296 174.700 -0.109 0.000 1.033 42 T CA 1.383 63.408 62.100 -0.125 0.000 1.152 42 T CB -0.130 68.691 68.868 -0.079 0.000 0.859 42 T HN 0.059 nan 8.240 nan 0.000 0.452 43 K N -0.351 119.913 120.400 -0.227 0.000 2.477 43 K HA 0.499 4.819 4.320 -0.000 0.000 0.255 43 K C -1.536 174.783 176.600 -0.467 0.000 0.952 43 K CA -0.568 55.611 56.287 -0.179 0.000 0.826 43 K CB 1.885 34.347 32.500 -0.064 0.000 1.331 43 K HN 0.053 nan 8.250 nan 0.000 0.437 44 F N 2.315 121.967 119.950 -0.496 0.000 2.482 44 F HA 0.213 4.740 4.527 -0.000 0.000 0.331 44 F C 0.858 176.309 175.800 -0.582 0.000 1.115 44 F CA -0.728 56.762 58.000 -0.851 0.000 0.955 44 F CB 0.935 38.996 39.000 -1.565 0.000 1.136 44 F HN 0.440 nan 8.300 nan 0.000 0.452 45 H N 1.812 120.877 119.070 -0.008 0.000 3.203 45 H HA 0.169 4.725 4.556 -0.000 0.000 0.288 45 H C -0.282 175.157 175.328 0.186 0.000 0.908 45 H CA 0.430 56.501 56.048 0.040 0.000 1.389 45 H CB -0.366 29.426 29.762 0.049 0.000 1.294 45 H HN 0.776 nan 8.280 nan 0.000 0.559 46 A N 4.229 127.172 122.820 0.205 0.000 3.785 46 A HA 0.663 4.983 4.320 -0.000 0.000 0.171 46 A C 1.177 178.818 177.584 0.096 0.000 0.708 46 A CA -0.151 52.033 52.037 0.246 0.000 0.959 46 A CB -0.136 19.029 19.000 0.276 0.000 1.828 46 A HN 0.840 nan 8.150 nan 0.000 0.804 47 G N -0.872 107.952 108.800 0.040 0.000 2.268 47 G HA2 0.370 4.330 3.960 -0.000 0.000 0.330 47 G HA3 0.370 4.330 3.960 -0.000 0.000 0.330 47 G C 1.120 176.010 174.900 -0.017 0.000 1.413 47 G CA 0.671 45.772 45.100 0.001 0.000 1.094 47 G HN 1.728 nan 8.290 nan 0.000 0.581 48 A N -0.123 122.682 122.820 -0.025 0.000 2.283 48 A HA 0.041 4.361 4.320 -0.000 0.000 0.203 48 A C 1.034 178.575 177.584 -0.072 0.000 1.297 48 A CA 1.053 53.068 52.037 -0.036 0.000 0.828 48 A CB -1.155 17.831 19.000 -0.023 0.000 0.749 48 A HN 0.730 nan 8.150 nan 0.000 0.511 49 N N -1.118 117.524 118.700 -0.097 0.000 2.258 49 N HA 0.539 5.279 4.740 -0.000 0.000 0.299 49 N C -0.628 174.759 175.510 -0.204 0.000 1.047 49 N CA -0.186 52.748 53.050 -0.193 0.000 0.814 49 N CB 2.137 40.511 38.487 -0.188 0.000 1.413 49 N HN -0.103 nan 8.380 nan 0.000 0.478 50 V N 1.394 121.078 119.914 -0.383 0.000 6.049 50 V HA 0.405 4.525 4.120 -0.000 0.000 0.066 50 V C 1.616 177.420 176.094 -0.484 0.000 0.830 50 V CA 0.282 62.431 62.300 -0.253 0.000 1.223 50 V CB -0.775 30.982 31.823 -0.110 0.000 2.267 50 V HN 0.835 nan 8.190 nan 0.000 0.464 51 G N 0.092 108.710 108.800 -0.303 0.000 2.916 51 G HA2 -0.463 3.497 3.960 -0.000 0.000 0.234 51 G HA3 -0.463 3.497 3.960 -0.000 0.000 0.234 51 G C 1.186 176.223 174.900 0.227 0.000 1.147 51 G CA 1.229 46.389 45.100 0.100 0.000 0.788 51 G HN 2.088 nan 8.290 nan 0.000 0.536 52 C N 2.309 121.680 119.300 0.119 0.000 2.585 52 C HA 0.164 4.624 4.460 -0.000 0.000 0.212 52 C C 1.767 176.851 174.990 0.157 0.000 1.336 52 C CA 0.271 59.370 59.018 0.135 0.000 2.523 52 C CB -2.084 25.649 27.740 -0.012 0.000 1.578 52 C HN 2.263 nan 8.230 nan 0.000 0.353 53 G N 4.448 113.384 108.800 0.227 0.000 2.905 53 G HA2 0.171 4.131 3.960 -0.000 0.000 0.233 53 G HA3 0.171 4.131 3.960 -0.000 0.000 0.233 53 G C 0.719 175.609 174.900 -0.017 0.000 1.243 53 G CA 0.158 45.304 45.100 0.075 0.000 0.856 53 G HN 1.336 nan 8.290 nan 0.000 0.594 54 R N -0.367 120.095 120.500 -0.065 0.000 2.200 54 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 54 R C 0.861 177.019 176.300 -0.236 0.000 1.127 54 R CA 1.748 57.778 56.100 -0.117 0.000 0.989 54 R CB -0.153 30.091 30.300 -0.093 0.000 0.869 54 R HN 0.484 nan 8.270 nan 0.000 0.459 55 D N 0.751 121.031 120.400 -0.199 0.000 2.973 55 D HA 0.022 4.662 4.640 -0.000 0.000 0.263 55 D C -0.530 175.670 176.300 -0.166 0.000 1.266 55 D CA -0.756 53.086 54.000 -0.264 0.000 0.975 55 D CB -0.470 40.247 40.800 -0.139 0.000 1.032 55 D HN 0.257 nan 8.370 nan 0.000 0.510 56 H N -1.122 117.938 119.070 -0.018 0.000 2.696 56 H HA -0.182 4.374 4.556 -0.000 0.000 0.312 56 H C -0.382 174.941 175.328 -0.008 0.000 1.066 56 H CA 1.179 57.211 56.048 -0.026 0.000 1.155 56 H CB -2.382 27.346 29.762 -0.058 0.000 1.380 56 H HN 0.293 nan 8.280 nan 0.000 0.388 57 T N 2.925 117.545 114.554 0.111 0.000 2.743 57 T HA 0.317 4.667 4.350 -0.000 0.000 0.293 57 T C 0.732 175.540 174.700 0.180 0.000 0.945 57 T CA -0.846 61.319 62.100 0.108 0.000 1.030 57 T CB 0.949 69.861 68.868 0.074 0.000 0.912 57 T HN 0.017 nan 8.240 nan 0.000 0.483 58 L N 5.943 127.235 121.223 0.116 0.000 2.319 58 L HA 0.529 4.869 4.340 -0.000 0.000 0.280 58 L C -0.060 176.889 176.870 0.132 0.000 1.099 58 L CA -0.544 54.344 54.840 0.080 0.000 0.828 58 L CB -0.702 41.345 42.059 -0.020 0.000 1.150 58 L HN 0.623 nan 8.230 nan 0.000 0.442 59 F N 0.514 120.450 119.950 -0.023 0.000 2.603 59 F HA 0.913 5.440 4.527 -0.000 0.000 0.317 59 F C 0.099 175.884 175.800 -0.025 0.000 1.066 59 F CA -1.585 56.396 58.000 -0.032 0.000 0.941 59 F CB 1.211 40.196 39.000 -0.025 0.000 1.291 59 F HN 0.479 nan 8.300 nan 0.000 0.472 60 A N 2.302 125.137 122.820 0.025 0.000 2.454 60 A HA 0.264 4.584 4.320 -0.000 0.000 0.260 60 A C 0.773 178.318 177.584 -0.065 0.000 1.106 60 A CA -0.478 51.521 52.037 -0.065 0.000 0.780 60 A CB 0.354 19.361 19.000 0.010 0.000 1.044 60 A HN 0.887 nan 8.150 nan 0.000 0.498 61 K N 0.536 120.835 120.400 -0.169 0.000 2.374 61 K HA 0.397 4.717 4.320 -0.000 0.000 0.196 61 K C -0.163 176.430 176.600 -0.011 0.000 1.023 61 K CA 0.890 57.113 56.287 -0.106 0.000 1.103 61 K CB 0.180 32.570 32.500 -0.183 0.000 0.848 61 K HN 0.962 nan 8.250 nan 0.000 0.528 62 A N 2.220 125.036 122.820 -0.006 0.000 2.540 62 A HA 0.147 4.467 4.320 -0.000 0.000 0.315 62 A C -1.668 175.924 177.584 0.013 0.000 1.037 62 A CA -1.151 50.893 52.037 0.012 0.000 0.940 62 A CB 0.249 19.251 19.000 0.004 0.000 1.262 62 A HN 0.257 nan 8.150 nan 0.000 0.377 63 D N 1.358 121.774 120.400 0.026 0.000 2.506 63 D HA 0.474 5.114 4.640 -0.000 0.000 0.234 63 D C 0.745 177.061 176.300 0.027 0.000 1.143 63 D CA 1.121 55.139 54.000 0.031 0.000 0.871 63 D CB 0.801 41.624 40.800 0.038 0.000 1.190 63 D HN 1.520 nan 8.370 nan 0.000 0.459 64 G N 0.072 108.893 108.800 0.036 0.000 2.335 64 G HA2 0.312 4.272 3.960 -0.000 0.000 0.291 64 G HA3 0.312 4.272 3.960 -0.000 0.000 0.291 64 G C -1.312 173.621 174.900 0.055 0.000 1.261 64 G CA -1.090 44.032 45.100 0.036 0.000 0.871 64 G HN 0.468 nan 8.290 nan 0.000 0.491 65 K N -0.495 119.938 120.400 0.055 0.000 2.087 65 K HA 0.657 4.977 4.320 -0.000 0.000 0.255 65 K C -0.195 176.449 176.600 0.073 0.000 0.988 65 K CA -0.617 55.720 56.287 0.084 0.000 0.915 65 K CB 2.199 34.744 32.500 0.075 0.000 1.043 65 K HN 0.244 nan 8.250 nan 0.000 0.457 66 V N 2.514 122.494 119.914 0.110 0.000 2.732 66 V HA 0.042 4.162 4.120 -0.000 0.000 0.297 66 V C 0.903 177.034 176.094 0.061 0.000 1.060 66 V CA 0.105 62.433 62.300 0.047 0.000 1.038 66 V CB 1.490 33.347 31.823 0.056 0.000 1.003 66 V HN 0.754 nan 8.190 nan 0.000 0.481 67 K N 2.723 123.103 120.400 -0.033 0.000 2.290 67 K HA 0.358 4.678 4.320 -0.000 0.000 0.225 67 K C -0.412 176.286 176.600 0.165 0.000 1.060 67 K CA 0.053 56.365 56.287 0.042 0.000 0.903 67 K CB -0.055 32.450 32.500 0.007 0.000 1.158 67 K HN 0.361 nan 8.250 nan 0.000 0.460 68 F N 1.135 121.122 119.950 0.063 0.000 2.130 68 F HA -0.211 4.316 4.527 -0.000 0.000 0.425 68 F C 0.231 176.073 175.800 0.070 0.000 1.184 68 F CA 0.695 58.737 58.000 0.069 0.000 1.394 68 F CB -0.968 38.066 39.000 0.056 0.000 2.171 68 F HN 0.297 nan 8.300 nan 0.000 0.741 69 E N 0.147 120.492 120.200 0.242 0.000 2.604 69 E HA 0.882 5.232 4.350 -0.000 0.000 0.201 69 E C -1.020 175.695 176.600 0.193 0.000 0.728 69 E CA -1.166 55.332 56.400 0.164 0.000 1.030 69 E CB 2.397 32.146 29.700 0.082 0.000 1.759 69 E HN 0.320 nan 8.360 nan 0.000 0.377 70 V N 1.484 121.476 119.914 0.130 0.000 2.874 70 V HA 0.210 4.330 4.120 -0.000 0.000 0.269 70 V C -1.656 174.466 176.094 0.047 0.000 1.359 70 V CA -0.441 61.950 62.300 0.153 0.000 0.927 70 V CB 1.082 32.978 31.823 0.122 0.000 1.101 70 V HN 0.454 nan 8.190 nan 0.000 0.469 71 K N 3.804 124.212 120.400 0.013 0.000 2.762 71 K HA 0.828 5.148 4.320 -0.000 0.000 0.292 71 K C 1.242 177.814 176.600 -0.048 0.000 1.008 71 K CA 0.359 56.571 56.287 -0.125 0.000 1.142 71 K CB 0.706 32.952 32.500 -0.423 0.000 1.490 71 K HN 0.679 nan 8.250 nan 0.000 0.581 72 G N 0.812 109.566 108.800 -0.078 0.000 3.233 72 G HA2 0.097 4.057 3.960 -0.000 0.000 0.234 72 G HA3 0.097 4.057 3.960 -0.000 0.000 0.234 72 G C -1.645 173.237 174.900 -0.031 0.000 1.137 72 G CA -0.180 44.893 45.100 -0.046 0.000 0.763 72 G HN 0.372 nan 8.290 nan 0.000 0.549 73 P HA 0.152 nan 4.420 nan 0.000 0.249 73 P C -0.169 177.125 177.300 -0.010 0.000 1.686 73 P CA -0.070 63.017 63.100 -0.023 0.000 0.873 73 P CB -0.393 31.283 31.700 -0.039 0.000 1.828 74 K N 1.875 122.272 120.400 -0.005 0.000 6.527 74 K HA -0.257 4.063 4.320 -0.000 0.000 0.707 74 K C 0.657 177.267 176.600 0.017 0.000 2.023 74 K CA 0.417 56.707 56.287 0.004 0.000 1.629 74 K CB -0.695 31.807 32.500 0.003 0.000 1.835 74 K HN 0.363 nan 8.250 nan 0.000 0.314 75 N N 1.789 120.505 118.700 0.026 0.000 1.156 75 N HA -0.320 4.420 4.740 -0.000 0.000 0.125 75 N C -0.746 174.812 175.510 0.080 0.000 0.726 75 N CA 2.522 55.602 53.050 0.050 0.000 0.887 75 N CB -0.310 38.204 38.487 0.046 0.000 1.163 75 N HN 0.919 nan 8.380 nan 0.000 0.564 76 R N -0.730 119.821 120.500 0.085 0.000 0.970 76 R HA -0.184 4.156 4.340 -0.000 0.000 0.431 76 R C 0.257 176.685 176.300 0.213 0.000 1.364 76 R CA 1.061 57.216 56.100 0.092 0.000 1.167 76 R CB -0.375 29.932 30.300 0.012 0.000 3.395 76 R HN 0.705 nan 8.270 nan 0.000 0.514 77 K N 2.157 122.650 120.400 0.155 0.000 2.108 77 K HA 0.263 4.583 4.320 -0.000 0.000 0.204 77 K C -0.391 176.399 176.600 0.318 0.000 1.036 77 K CA 1.513 57.925 56.287 0.209 0.000 0.965 77 K CB 0.077 32.669 32.500 0.154 0.000 0.804 77 K HN 0.423 nan 8.250 nan 0.000 0.454 78 F N -0.081 119.950 119.950 0.134 0.000 2.056 78 F HA -0.205 4.322 4.527 -0.000 0.000 0.421 78 F C -0.411 175.383 175.800 -0.010 0.000 1.182 78 F CA 0.144 58.171 58.000 0.045 0.000 1.362 78 F CB -0.766 38.233 39.000 -0.003 0.000 2.167 78 F HN -0.048 nan 8.300 nan 0.000 0.729 79 I N 3.258 123.855 120.570 0.045 0.000 2.447 79 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 79 I C -0.146 175.914 176.117 -0.096 0.000 1.023 79 I CA -0.397 60.792 61.300 -0.185 0.000 1.083 79 I CB 1.873 39.624 38.000 -0.414 0.000 1.245 79 I HN 0.574 nan 8.210 nan 0.000 0.434 80 S N 6.433 122.083 115.700 -0.083 0.000 2.776 80 S HA 0.676 5.146 4.470 -0.000 0.000 0.306 80 S C -0.351 174.209 174.600 -0.067 0.000 1.114 80 S CA -0.845 57.328 58.200 -0.044 0.000 0.973 80 S CB 2.343 65.538 63.200 -0.010 0.000 1.250 80 S HN 0.415 nan 8.310 nan 0.000 0.549 81 I N 1.403 121.949 120.570 -0.041 0.000 2.503 81 I HA 0.272 4.442 4.170 -0.000 0.000 0.282 81 I C -0.220 175.892 176.117 -0.008 0.000 1.059 81 I CA -0.191 61.092 61.300 -0.028 0.000 1.081 81 I CB 1.565 39.544 38.000 -0.035 0.000 1.210 81 I HN 0.675 nan 8.210 nan 0.000 0.450 82 E N 3.514 123.717 120.200 0.006 0.000 2.391 82 E HA 0.509 4.859 4.350 -0.000 0.000 0.255 82 E C 0.012 176.621 176.600 0.016 0.000 1.187 82 E CA -0.409 55.998 56.400 0.012 0.000 0.941 82 E CB 1.088 30.801 29.700 0.022 0.000 1.010 82 E HN 0.655 nan 8.360 nan 0.000 0.458 83 A N 1.163 123.992 122.820 0.015 0.000 2.294 83 A HA 0.371 4.691 4.320 -0.000 0.000 0.330 83 A C -0.284 177.311 177.584 0.019 0.000 1.133 83 A CA -0.602 51.445 52.037 0.016 0.000 0.836 83 A CB 0.702 19.709 19.000 0.011 0.000 1.190 83 A HN 0.659 nan 8.150 nan 0.000 0.492 84 E N 0.000 120.212 120.200 0.021 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.412 56.400 0.020 0.000 0.976 84 E CB 0.000 29.715 29.700 0.026 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440