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_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.606 174.600 0.010 0.000 0.000 1 S CA 0.000 58.206 58.200 0.010 0.000 0.000 1 S CB 0.000 63.207 63.200 0.011 0.000 0.000 2 R N 1.693 122.196 120.500 0.006 0.000 2.903 2 R HA 0.158 4.498 4.340 0.000 0.000 0.315 2 R C -0.669 175.635 176.300 0.006 0.000 1.219 2 R CA 0.189 56.290 56.100 0.002 0.000 0.977 2 R CB -0.516 29.783 30.300 -0.002 0.000 1.042 2 R HN 0.313 nan 8.270 nan 0.000 0.466 3 V N 3.133 123.053 119.914 0.009 0.000 2.653 3 V HA 0.000 4.120 4.120 0.000 0.000 0.298 3 V C -0.155 175.947 176.094 0.014 0.000 1.097 3 V CA -1.183 61.124 62.300 0.011 0.000 0.908 3 V CB 2.031 33.861 31.823 0.012 0.000 1.024 3 V HN 0.792 nan 8.190 nan 0.000 0.435 4 C N 5.428 124.735 119.300 0.012 0.000 2.663 4 C HA 0.143 4.603 4.460 0.000 0.000 0.398 4 C C 1.757 176.753 174.990 0.008 0.000 1.356 4 C CA 0.074 59.102 59.018 0.016 0.000 1.629 4 C CB -0.395 27.354 27.740 0.013 0.000 2.402 4 C HN 1.011 nan 8.230 nan 0.000 0.598 5 Q N 3.467 123.275 119.800 0.013 0.000 2.439 5 Q HA -0.100 4.240 4.340 0.000 0.000 0.211 5 Q C 1.832 177.816 176.000 -0.027 0.000 0.978 5 Q CA 1.290 57.094 55.803 0.001 0.000 0.897 5 Q CB 0.073 28.820 28.738 0.015 0.000 0.956 5 Q HN 0.904 nan 8.270 nan 0.000 0.483 6 V N -0.967 118.927 119.914 -0.035 0.000 3.212 6 V HA -0.008 4.112 4.120 0.000 0.000 0.244 6 V C 1.810 177.879 176.094 -0.042 0.000 1.151 6 V CA 1.534 63.798 62.300 -0.059 0.000 1.119 6 V CB 0.743 32.511 31.823 -0.091 0.000 0.838 6 V HN 0.419 nan 8.190 nan 0.000 0.470 7 T N -3.601 110.938 114.554 -0.025 0.000 2.990 7 T HA 0.352 4.702 4.350 0.000 0.000 0.250 7 T C 1.705 176.396 174.700 -0.014 0.000 1.041 7 T CA 1.136 63.224 62.100 -0.020 0.000 1.010 7 T CB 0.587 69.447 68.868 -0.014 0.000 1.003 7 T HN 1.583 nan 8.240 nan 0.000 0.499 8 G N 1.862 110.656 108.800 -0.010 0.000 2.176 8 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 8 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 8 G C 0.015 174.914 174.900 -0.001 0.000 0.979 8 G CA 0.036 45.133 45.100 -0.005 0.000 0.641 8 G HN 0.647 nan 8.290 nan 0.000 0.530 9 K N 1.339 121.738 120.400 -0.001 0.000 2.402 9 K HA 0.208 4.528 4.320 0.000 0.000 0.279 9 K C 1.127 177.732 176.600 0.008 0.000 1.082 9 K CA 0.619 56.907 56.287 0.002 0.000 1.080 9 K CB 0.125 32.626 32.500 0.003 0.000 0.899 9 K HN 0.763 nan 8.250 nan 0.000 0.469 10 R N 2.768 123.275 120.500 0.011 0.000 2.923 10 R HA 0.543 4.883 4.340 0.000 0.000 0.252 10 R C -2.780 173.537 176.300 0.028 0.000 1.130 10 R CA -2.301 53.809 56.100 0.017 0.000 1.043 10 R CB -0.068 30.241 30.300 0.015 0.000 1.205 10 R HN 0.156 nan 8.270 nan 0.000 0.495 11 P HA 0.035 nan 4.420 nan 0.000 0.271 11 P C -0.608 176.737 177.300 0.074 0.000 1.216 11 P CA -0.499 62.636 63.100 0.059 0.000 0.776 11 P CB 0.912 32.637 31.700 0.042 0.000 0.881 12 V N -0.371 119.620 119.914 0.129 0.000 3.019 12 V HA 0.844 4.964 4.120 0.000 0.000 0.317 12 V C -0.133 176.085 176.094 0.207 0.000 1.094 12 V CA -0.747 61.637 62.300 0.140 0.000 1.000 12 V CB 1.623 33.512 31.823 0.109 0.000 1.060 12 V HN 0.618 nan 8.190 nan 0.000 0.443 13 T N -0.481 114.171 114.554 0.163 0.000 2.943 13 T HA 0.946 5.296 4.350 0.000 0.000 0.284 13 T C 0.148 174.987 174.700 0.231 0.000 1.015 13 T CA -0.086 62.101 62.100 0.146 0.000 1.042 13 T CB 1.356 70.266 68.868 0.070 0.000 1.055 13 T HN 1.869 nan 8.240 nan 0.000 0.500 14 G N 0.702 109.605 108.800 0.172 0.000 2.495 14 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 14 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 14 G C -1.538 173.398 174.900 0.060 0.000 1.397 14 G CA -1.020 44.221 45.100 0.234 0.000 0.790 14 G HN 0.737 nan 8.290 nan 0.000 0.486 15 N N -0.554 118.188 118.700 0.071 0.000 2.491 15 N HA 0.267 5.007 4.740 0.000 0.000 0.279 15 N C 0.379 175.879 175.510 -0.017 0.000 1.236 15 N CA -0.793 52.265 53.050 0.013 0.000 0.982 15 N CB 1.250 39.755 38.487 0.030 0.000 1.194 15 N HN 0.386 nan 8.380 nan 0.000 0.582 16 N N 0.624 119.312 118.700 -0.021 0.000 2.420 16 N HA 0.054 4.794 4.740 0.000 0.000 0.185 16 N C -0.612 174.910 175.510 0.019 0.000 1.033 16 N CA 0.613 53.650 53.050 -0.022 0.000 0.879 16 N CB 0.053 38.518 38.487 -0.036 0.000 1.071 16 N HN 0.343 nan 8.380 nan 0.000 0.437 17 R N 0.701 121.217 120.500 0.025 0.000 2.598 17 R HA -0.084 4.256 4.340 0.000 0.000 0.323 17 R C 0.068 176.405 176.300 0.063 0.000 0.993 17 R CA 0.000 56.125 56.100 0.041 0.000 0.724 17 R CB -2.781 27.547 30.300 0.046 0.000 2.060 17 R HN 0.461 nan 8.270 nan 0.000 0.470 18 S N 0.099 115.837 115.700 0.063 0.000 2.634 18 S HA 0.201 4.671 4.470 0.000 0.000 0.254 18 S C 1.331 176.042 174.600 0.185 0.000 1.299 18 S CA -0.041 58.218 58.200 0.099 0.000 0.974 18 S CB 0.600 63.831 63.200 0.051 0.000 1.001 18 S HN 0.558 nan 8.310 nan 0.000 0.584 19 H N 0.779 119.851 119.070 0.003 0.000 2.321 19 H HA 0.120 4.676 4.556 0.000 0.000 0.300 19 H C 2.300 177.630 175.328 0.004 0.000 1.087 19 H CA 1.827 57.878 56.048 0.004 0.000 1.319 19 H CB -1.164 28.600 29.762 0.003 0.000 1.379 19 H HN 0.762 nan 8.280 nan 0.000 0.501 20 A N 0.188 123.092 122.820 0.141 0.000 2.259 20 A HA 0.013 4.333 4.320 0.000 0.000 0.212 20 A C 1.181 178.794 177.584 0.049 0.000 1.178 20 A CA 0.759 52.838 52.037 0.071 0.000 0.734 20 A CB -0.741 18.289 19.000 0.049 0.000 0.774 20 A HN 0.545 nan 8.150 nan 0.000 0.481 21 L N -1.753 119.504 121.223 0.055 0.000 4.351 21 L HA -0.186 4.154 4.340 0.000 0.000 0.410 21 L C -0.764 176.124 176.870 0.030 0.000 1.150 21 L CA -0.030 54.832 54.840 0.037 0.000 0.961 21 L CB -1.793 40.280 42.059 0.023 0.000 2.130 21 L HN 0.504 nan 8.230 nan 0.000 0.787 22 N N 1.475 120.193 118.700 0.031 0.000 2.420 22 N HA 0.469 5.209 4.740 0.000 0.000 0.262 22 N C 0.504 176.025 175.510 0.017 0.000 1.144 22 N CA 0.673 53.735 53.050 0.020 0.000 0.952 22 N CB 1.224 39.720 38.487 0.015 0.000 1.081 22 N HN 0.326 nan 8.380 nan 0.000 0.480 23 A N 2.445 125.273 122.820 0.014 0.000 2.462 23 A HA 0.459 4.779 4.320 0.000 0.000 0.243 23 A C 0.139 177.725 177.584 0.002 0.000 1.076 23 A CA 0.018 52.061 52.037 0.011 0.000 0.773 23 A CB 0.114 19.122 19.000 0.013 0.000 1.010 23 A HN 0.601 nan 8.150 nan 0.000 0.493 24 T N 2.474 117.024 114.554 -0.005 0.000 3.143 24 T HA 0.317 4.667 4.350 0.000 0.000 0.312 24 T C -0.592 174.092 174.700 -0.027 0.000 0.986 24 T CA -1.046 61.044 62.100 -0.016 0.000 1.024 24 T CB 1.122 69.977 68.868 -0.022 0.000 1.030 24 T HN 0.581 nan 8.240 nan 0.000 0.448 25 K N 2.635 123.021 120.400 -0.022 0.000 2.469 25 K HA 0.352 4.672 4.320 0.000 0.000 0.274 25 K C 0.636 177.201 176.600 -0.057 0.000 0.983 25 K CA 0.159 56.430 56.287 -0.028 0.000 0.974 25 K CB 0.696 33.187 32.500 -0.016 0.000 0.913 25 K HN 0.943 nan 8.250 nan 0.000 0.493 26 R N 0.337 120.785 120.500 -0.086 0.000 2.902 26 R HA 0.538 4.878 4.340 0.000 0.000 0.264 26 R C -0.993 175.212 176.300 -0.159 0.000 1.059 26 R CA -0.941 55.073 56.100 -0.144 0.000 0.935 26 R CB 0.987 31.147 30.300 -0.233 0.000 1.325 26 R HN 0.408 nan 8.270 nan 0.000 0.438 27 R N -0.232 120.140 120.500 -0.213 0.000 2.686 27 R HA 0.502 4.842 4.340 0.000 0.000 0.286 27 R C -1.284 174.835 176.300 -0.301 0.000 0.969 27 R CA -0.673 55.332 56.100 -0.157 0.000 0.898 27 R CB 1.665 31.933 30.300 -0.052 0.000 1.183 27 R HN 0.359 nan 8.270 nan 0.000 0.456 28 F N 3.967 123.917 119.950 -0.001 0.000 2.421 28 F HA 0.516 5.043 4.527 0.000 0.000 0.337 28 F C 0.331 176.128 175.800 -0.005 0.000 1.105 28 F CA -0.890 57.108 58.000 -0.002 0.000 1.049 28 F CB 1.072 40.072 39.000 -0.001 0.000 1.139 28 F HN 0.170 nan 8.300 nan 0.000 0.479 29 L N 0.842 122.161 121.223 0.159 0.000 2.376 29 L HA 0.847 5.187 4.340 0.000 0.000 0.258 29 L C -2.958 173.949 176.870 0.060 0.000 1.013 29 L CA -2.286 52.607 54.840 0.087 0.000 0.822 29 L CB 1.675 43.758 42.059 0.040 0.000 1.388 29 L HN 0.264 nan 8.230 nan 0.000 0.413 30 P HA 0.237 nan 4.420 nan 0.000 0.276 30 P C -0.925 176.366 177.300 -0.016 0.000 1.252 30 P CA -0.445 62.665 63.100 0.017 0.000 0.802 30 P CB 0.470 32.175 31.700 0.009 0.000 1.035 31 N N 1.120 119.813 118.700 -0.012 0.000 2.739 31 N HA 0.131 4.871 4.740 0.000 0.000 0.266 31 N C -0.702 174.726 175.510 -0.136 0.000 1.168 31 N CA 0.076 53.092 53.050 -0.058 0.000 1.055 31 N CB -1.090 37.427 38.487 0.049 0.000 1.393 31 N HN 0.234 nan 8.380 nan 0.000 0.514 32 L N 1.837 122.918 121.223 -0.237 0.000 2.456 32 L HA 0.307 4.647 4.340 0.000 0.000 0.257 32 L C 1.457 178.033 176.870 -0.491 0.000 1.162 32 L CA -0.066 54.654 54.840 -0.201 0.000 0.808 32 L CB 0.783 42.783 42.059 -0.099 0.000 1.136 32 L HN 0.457 nan 8.230 nan 0.000 0.466 33 H N -1.267 117.839 119.070 0.060 0.000 3.420 33 H HA 0.052 4.608 4.556 0.000 0.000 0.226 33 H C -0.024 175.355 175.328 0.084 0.000 0.994 33 H CA 0.780 56.867 56.048 0.065 0.000 1.031 33 H CB 0.416 30.215 29.762 0.061 0.000 1.190 33 H HN 0.647 nan 8.280 nan 0.000 0.686 34 S N 1.779 117.608 115.700 0.215 0.000 3.697 34 S HA -0.235 4.235 4.470 0.000 0.000 0.569 34 S C -0.602 174.108 174.600 0.185 0.000 0.803 34 S CA 0.633 58.947 58.200 0.189 0.000 1.299 34 S CB -1.661 61.608 63.200 0.115 0.000 1.561 34 S HN 0.696 nan 8.310 nan 0.000 0.611 35 H N 3.973 123.095 119.070 0.087 0.000 2.717 35 H HA 0.460 5.016 4.556 0.000 0.000 0.366 35 H C -0.123 175.101 175.328 -0.174 0.000 1.132 35 H CA -1.044 54.928 56.048 -0.125 0.000 1.180 35 H CB 1.380 30.965 29.762 -0.294 0.000 1.678 35 H HN 0.778 nan 8.280 nan 0.000 0.537 36 R N 4.109 124.169 120.500 -0.732 0.000 2.248 36 R HA 0.170 4.510 4.340 0.000 0.000 0.328 36 R C -0.911 175.053 176.300 -0.559 0.000 1.067 36 R CA -0.141 55.631 56.100 -0.546 0.000 0.924 36 R CB 0.153 30.015 30.300 -0.731 0.000 1.013 36 R HN 0.243 nan 8.270 nan 0.000 0.454 37 F N 2.454 122.420 119.950 0.026 0.000 2.450 37 F HA 0.285 4.812 4.527 0.000 0.000 0.332 37 F C 0.311 176.381 175.800 0.451 0.000 1.093 37 F CA -0.688 57.452 58.000 0.233 0.000 1.003 37 F CB 1.198 40.331 39.000 0.222 0.000 1.151 37 F HN 0.405 nan 8.300 nan 0.000 0.474 38 W N 4.717 126.346 121.300 0.547 0.000 2.365 38 W HA 0.416 5.076 4.660 -0.000 0.000 0.316 38 W C 0.182 176.881 176.519 0.301 0.000 1.164 38 W CA -0.662 56.997 57.345 0.524 0.000 1.204 38 W CB 1.648 31.373 29.460 0.441 0.000 1.213 38 W HN 0.516 nan 8.180 nan 0.000 0.539 39 V N 1.736 121.255 119.914 -0.657 0.000 2.690 39 V HA 0.046 4.166 4.120 0.000 0.000 0.240 39 V C 1.357 177.163 176.094 -0.480 0.000 1.078 39 V CA 1.871 63.910 62.300 -0.436 0.000 1.102 39 V CB -0.304 31.320 31.823 -0.332 0.000 0.800 39 V HN 0.893 nan 8.190 nan 0.000 0.479 40 E N 0.666 120.324 120.200 -0.903 0.000 4.924 40 E HA -0.402 3.948 4.350 0.000 0.000 0.229 40 E C 1.453 177.982 176.600 -0.118 0.000 0.912 40 E CA 1.357 57.632 56.400 -0.209 0.000 1.857 40 E CB -1.902 27.927 29.700 0.216 0.000 1.787 40 E HN 0.784 nan 8.360 nan 0.000 0.427 41 S N -0.684 114.932 115.700 -0.140 0.000 2.561 41 S HA 0.012 4.482 4.470 0.000 0.000 0.225 41 S C 1.259 175.800 174.600 -0.099 0.000 0.977 41 S CA 1.345 59.498 58.200 -0.078 0.000 0.926 41 S CB 0.091 63.260 63.200 -0.053 0.000 0.769 41 S HN 0.443 nan 8.310 nan 0.000 0.533 42 E N -0.551 119.537 120.200 -0.186 0.000 2.679 42 E HA 0.247 4.597 4.350 0.000 0.000 0.221 42 E C -0.595 175.865 176.600 -0.233 0.000 0.928 42 E CA -0.161 56.137 56.400 -0.169 0.000 1.296 42 E CB 0.440 30.051 29.700 -0.150 0.000 1.235 42 E HN 0.158 nan 8.360 nan 0.000 0.622 43 K N 1.018 121.205 120.400 -0.356 0.000 3.278 43 K HA -0.216 4.104 4.320 0.000 0.000 0.270 43 K C -0.662 175.698 176.600 -0.400 0.000 0.955 43 K CA 0.855 56.946 56.287 -0.326 0.000 0.723 43 K CB -1.044 31.441 32.500 -0.025 0.000 1.382 43 K HN 0.218 nan 8.250 nan 0.000 0.461 44 R N -0.577 119.452 120.500 -0.786 0.000 2.752 44 R HA 0.507 4.847 4.340 0.000 0.000 0.271 44 R C -1.283 174.820 176.300 -0.327 0.000 1.026 44 R CA -0.797 55.077 56.100 -0.376 0.000 0.901 44 R CB 1.036 31.240 30.300 -0.161 0.000 1.243 44 R HN 0.061 nan 8.270 nan 0.000 0.463 45 F N 3.034 123.008 119.950 0.040 0.000 2.332 45 F HA 0.298 4.825 4.527 -0.000 0.000 0.368 45 F C 0.172 176.032 175.800 0.100 0.000 1.110 45 F CA -1.063 57.019 58.000 0.137 0.000 1.087 45 F CB 1.891 41.016 39.000 0.208 0.000 1.235 45 F HN 0.216 nan 8.300 nan 0.000 0.470 46 V N 1.404 121.526 119.914 0.347 0.000 2.439 46 V HA 0.490 4.610 4.120 0.000 0.000 0.282 46 V C -0.080 176.194 176.094 0.300 0.000 1.039 46 V CA -0.419 62.047 62.300 0.277 0.000 0.913 46 V CB 1.310 33.319 31.823 0.310 0.000 0.983 46 V HN 0.715 nan 8.190 nan 0.000 0.460 47 T N 6.500 121.191 114.554 0.229 0.000 3.053 47 T HA 0.555 4.905 4.350 0.000 0.000 0.363 47 T C -0.447 174.389 174.700 0.226 0.000 1.239 47 T CA -0.384 61.842 62.100 0.210 0.000 1.071 47 T CB -0.336 68.582 68.868 0.082 0.000 1.089 47 T HN 0.665 nan 8.240 nan 0.000 0.527 48 L N 3.637 125.052 121.223 0.321 0.000 2.395 48 L HA 0.538 4.878 4.340 0.000 0.000 0.269 48 L C 1.036 178.043 176.870 0.228 0.000 1.133 48 L CA -0.914 54.060 54.840 0.223 0.000 0.812 48 L CB 0.855 42.992 42.059 0.130 0.000 1.125 48 L HN 0.464 nan 8.230 nan 0.000 0.452 49 R N 2.149 122.737 120.500 0.146 0.000 2.248 49 R HA 0.455 4.795 4.340 0.000 0.000 0.337 49 R C -1.421 174.950 176.300 0.118 0.000 1.106 49 R CA -0.248 55.928 56.100 0.127 0.000 0.959 49 R CB 0.416 30.764 30.300 0.080 0.000 1.075 49 R HN 0.405 nan 8.270 nan 0.000 0.480 50 V N 3.266 123.279 119.914 0.165 0.000 2.823 50 V HA 0.298 4.418 4.120 0.000 0.000 0.312 50 V C -0.140 176.033 176.094 0.132 0.000 1.072 50 V CA -0.818 61.567 62.300 0.141 0.000 0.937 50 V CB 2.265 34.209 31.823 0.202 0.000 1.013 50 V HN 0.912 nan 8.190 nan 0.000 0.430 51 S N 3.039 118.789 115.700 0.084 0.000 2.601 51 S HA 0.738 5.208 4.470 0.000 0.000 0.271 51 S C 0.245 174.912 174.600 0.111 0.000 1.305 51 S CA -0.114 58.135 58.200 0.081 0.000 1.022 51 S CB 1.399 64.624 63.200 0.041 0.000 0.940 51 S HN 1.423 nan 8.310 nan 0.000 0.525 52 A N 1.962 124.871 122.820 0.147 0.000 2.520 52 A HA 0.432 4.752 4.320 0.000 0.000 0.235 52 A C 1.253 178.872 177.584 0.059 0.000 1.065 52 A CA 0.345 52.441 52.037 0.099 0.000 0.764 52 A CB -0.212 18.849 19.000 0.102 0.000 1.002 52 A HN 1.181 nan 8.150 nan 0.000 0.502 53 K N 0.230 120.652 120.400 0.037 0.000 4.142 53 K HA -0.189 4.131 4.320 0.000 0.000 0.448 53 K C 1.446 178.054 176.600 0.013 0.000 0.355 53 K CA 2.458 58.756 56.287 0.020 0.000 1.957 53 K CB -1.971 30.539 32.500 0.016 0.000 0.580 53 K HN 1.348 nan 8.250 nan 0.000 0.498 54 G N 1.610 110.423 108.800 0.021 0.000 2.476 54 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 54 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 54 G C 1.766 176.672 174.900 0.011 0.000 1.164 54 G CA 1.661 46.767 45.100 0.009 0.000 0.768 54 G HN 0.404 nan 8.290 nan 0.000 0.560 55 M N -0.167 119.462 119.600 0.049 0.000 2.059 55 M HA -0.024 4.456 4.480 0.000 0.000 0.259 55 M C 2.757 179.077 176.300 0.034 0.000 1.072 55 M CA 1.319 56.660 55.300 0.069 0.000 1.117 55 M CB -0.318 32.313 32.600 0.052 0.000 1.320 55 M HN 0.102 nan 8.290 nan 0.000 0.408 56 R N -0.263 120.249 120.500 0.019 0.000 2.261 56 R HA -0.127 4.213 4.340 0.000 0.000 0.236 56 R C 1.904 178.204 176.300 0.001 0.000 1.141 56 R CA 0.971 57.077 56.100 0.010 0.000 1.001 56 R CB -0.615 29.689 30.300 0.007 0.000 0.866 56 R HN 0.309 nan 8.270 nan 0.000 0.468 57 V N 0.457 120.366 119.914 -0.009 0.000 2.446 57 V HA -0.142 3.978 4.120 0.000 0.000 0.244 57 V C 2.009 178.081 176.094 -0.038 0.000 1.039 57 V CA 1.204 63.489 62.300 -0.025 0.000 1.045 57 V CB -0.165 31.638 31.823 -0.035 0.000 0.681 57 V HN 0.115 nan 8.190 nan 0.000 0.459 58 I N 0.622 121.160 120.570 -0.054 0.000 2.179 58 I HA -0.234 3.936 4.170 0.000 0.000 0.242 58 I C 2.074 178.185 176.117 -0.010 0.000 1.088 58 I CA 1.614 62.871 61.300 -0.072 0.000 1.357 58 I CB -0.580 37.330 38.000 -0.151 0.000 1.051 58 I HN 0.269 nan 8.210 nan 0.000 0.409 59 D N 0.411 120.824 120.400 0.023 0.000 2.280 59 D HA -0.224 4.416 4.640 0.000 0.000 0.206 59 D C 2.022 178.334 176.300 0.019 0.000 0.988 59 D CA 1.159 55.180 54.000 0.036 0.000 0.886 59 D CB -0.063 40.757 40.800 0.033 0.000 0.914 59 D HN 0.356 nan 8.370 nan 0.000 0.473 60 K N 0.369 120.771 120.400 0.003 0.000 2.290 60 K HA 0.063 4.383 4.320 0.000 0.000 0.225 60 K C 1.773 178.368 176.600 -0.009 0.000 1.060 60 K CA -0.041 56.246 56.287 -0.001 0.000 0.903 60 K CB 0.147 32.644 32.500 -0.005 0.000 1.158 60 K HN -0.183 nan 8.250 nan 0.000 0.460 61 K N 0.239 120.627 120.400 -0.020 0.000 2.089 61 K HA -0.122 4.198 4.320 0.000 0.000 0.210 61 K C 0.451 177.033 176.600 -0.030 0.000 1.048 61 K CA 1.317 57.587 56.287 -0.029 0.000 0.926 61 K CB -0.374 32.100 32.500 -0.043 0.000 0.714 61 K HN 0.609 nan 8.250 nan 0.000 0.448 62 G N 0.088 108.868 108.800 -0.033 0.000 3.055 62 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 62 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 62 G C 0.454 175.316 174.900 -0.063 0.000 1.087 62 G CA -0.329 44.754 45.100 -0.028 0.000 0.779 62 G HN 0.116 nan 8.290 nan 0.000 0.599 63 I N 0.597 121.128 120.570 -0.065 0.000 2.151 63 I HA -0.205 3.965 4.170 0.000 0.000 0.243 63 I C 2.228 178.267 176.117 -0.130 0.000 1.080 63 I CA 1.744 62.968 61.300 -0.126 0.000 1.339 63 I CB -0.350 37.601 38.000 -0.082 0.000 1.039 63 I HN 0.516 nan 8.210 nan 0.000 0.409 64 D N 0.867 121.220 120.400 -0.079 0.000 2.265 64 D HA -0.122 4.518 4.640 0.000 0.000 0.208 64 D C 2.195 178.443 176.300 -0.086 0.000 0.977 64 D CA 1.799 55.755 54.000 -0.073 0.000 0.871 64 D CB -0.082 40.695 40.800 -0.038 0.000 0.925 64 D HN 0.481 nan 8.370 nan 0.000 0.485 65 T N -0.319 114.184 114.554 -0.086 0.000 2.939 65 T HA -0.008 4.342 4.350 0.000 0.000 0.254 65 T C 2.356 176.986 174.700 -0.116 0.000 1.041 65 T CA 0.191 62.242 62.100 -0.082 0.000 1.142 65 T CB -0.225 68.606 68.868 -0.062 0.000 0.874 65 T HN -0.050 nan 8.240 nan 0.000 0.452 66 V N 2.320 122.145 119.914 -0.148 0.000 2.295 66 V HA -0.098 4.022 4.120 0.000 0.000 0.246 66 V C 2.515 178.456 176.094 -0.255 0.000 1.049 66 V CA 1.478 63.668 62.300 -0.184 0.000 1.024 66 V CB -0.823 30.871 31.823 -0.216 0.000 0.648 66 V HN 0.443 nan 8.190 nan 0.000 0.447 67 L N 0.065 121.081 121.223 -0.344 0.000 2.353 67 L HA -0.111 4.229 4.340 0.000 0.000 0.220 67 L C 2.647 179.308 176.870 -0.349 0.000 1.133 67 L CA 1.123 55.614 54.840 -0.580 0.000 0.798 67 L CB -0.915 40.699 42.059 -0.742 0.000 0.922 67 L HN 0.378 nan 8.230 nan 0.000 0.445 68 A N 0.216 122.923 122.820 -0.187 0.000 1.873 68 A HA -0.119 4.201 4.320 0.000 0.000 0.215 68 A C 1.295 178.833 177.584 -0.077 0.000 1.186 68 A CA 0.704 52.685 52.037 -0.093 0.000 0.616 68 A CB -0.282 18.678 19.000 -0.067 0.000 0.823 68 A HN 0.411 nan 8.150 nan 0.000 0.442 69 E N -1.015 119.128 120.200 -0.096 0.000 2.569 69 E HA 0.304 4.654 4.350 0.000 0.000 0.258 69 E C 0.778 177.322 176.600 -0.094 0.000 1.390 69 E CA 0.210 56.563 56.400 -0.078 0.000 1.049 69 E CB 0.137 29.788 29.700 -0.082 0.000 1.009 69 E HN 0.307 nan 8.360 nan 0.000 0.580 70 L N -1.911 119.275 121.223 -0.061 0.000 3.461 70 L HA -0.471 3.869 4.340 0.000 0.000 0.094 70 L C 2.181 179.073 176.870 0.037 0.000 4.424 70 L CA 2.171 56.994 54.840 -0.029 0.000 0.523 70 L CB -1.433 40.566 42.059 -0.099 0.000 3.542 70 L HN 0.589 nan 8.230 nan 0.000 0.792 71 R N 0.827 121.360 120.500 0.055 0.000 2.083 71 R HA -0.079 4.261 4.340 0.000 0.000 0.237 71 R C 2.062 178.393 176.300 0.052 0.000 1.137 71 R CA 2.185 58.356 56.100 0.117 0.000 0.951 71 R CB -0.325 30.063 30.300 0.146 0.000 0.851 71 R HN 0.594 nan 8.270 nan 0.000 0.434 72 A N 0.322 123.154 122.820 0.019 0.000 2.206 72 A HA -0.031 4.289 4.320 0.000 0.000 0.211 72 A C 1.865 179.452 177.584 0.005 0.000 1.158 72 A CA 0.931 52.973 52.037 0.008 0.000 0.761 72 A CB -0.324 18.673 19.000 -0.004 0.000 0.801 72 A HN 0.506 nan 8.150 nan 0.000 0.473 73 R N -2.139 118.365 120.500 0.007 0.000 2.404 73 R HA 0.363 4.703 4.340 0.000 0.000 0.237 73 R C 1.134 177.443 176.300 0.015 0.000 0.907 73 R CA 1.127 57.230 56.100 0.006 0.000 1.063 73 R CB 0.028 30.326 30.300 -0.003 0.000 1.134 73 R HN 0.570 nan 8.270 nan 0.000 0.529 74 G N 0.562 109.379 108.800 0.028 0.000 2.259 74 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 74 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 74 G C -0.341 174.587 174.900 0.046 0.000 1.001 74 G CA -0.039 45.080 45.100 0.032 0.000 0.627 74 G HN 0.395 nan 8.290 nan 0.000 0.501 75 E N 1.512 121.745 120.200 0.055 0.000 2.437 75 E HA 0.225 4.575 4.350 0.000 0.000 0.263 75 E C 1.652 178.324 176.600 0.120 0.000 1.030 75 E CA 0.585 57.029 56.400 0.073 0.000 0.934 75 E CB 0.533 30.270 29.700 0.062 0.000 0.943 75 E HN 0.673 nan 8.360 nan 0.000 0.444 76 K N 3.890 124.345 120.400 0.093 0.000 1.969 76 K HA -0.246 4.074 4.320 0.000 0.000 0.216 76 K C 0.929 177.568 176.600 0.065 0.000 1.048 76 K CA 1.260 57.583 56.287 0.060 0.000 0.948 76 K CB -0.891 31.629 32.500 0.034 0.000 0.726 76 K HN 0.642 nan 8.250 nan 0.000 0.442 77 Y N 0.000 120.303 120.300 0.004 0.000 0.000 77 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 77 Y CA 0.000 58.104 58.100 0.007 0.000 0.000 77 Y CB 0.000 38.456 38.460 -0.006 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000