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 2j9d_1_H DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV XXXXXXXXXX DATA SEQUENCE XXXIVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEAL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.908 174.900 0.013 0.000 0.946 -1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 0 S N 0.153 115.860 115.700 0.012 0.000 2.617 0 S HA 0.649 5.119 4.470 -0.000 0.000 0.269 0 S C 0.349 174.958 174.600 0.014 0.000 1.292 0 S CA -0.415 57.792 58.200 0.011 0.000 1.010 0 S CB 0.757 63.962 63.200 0.010 0.000 0.944 0 S HN 0.463 nan 8.310 nan 0.000 0.536 1 M N 2.554 122.162 119.600 0.013 0.000 2.472 1 M HA 0.518 4.998 4.480 -0.000 0.000 0.331 1 M C -0.421 175.885 176.300 0.011 0.000 1.170 1 M CA -0.517 54.791 55.300 0.014 0.000 1.009 1 M CB 1.175 33.784 32.600 0.015 0.000 1.672 1 M HN 0.404 nan 8.290 nan 0.000 0.453 2 K N 1.605 122.011 120.400 0.009 0.000 2.422 2 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 2 K C -0.945 175.658 176.600 0.004 0.000 0.933 2 K CA -0.704 55.587 56.287 0.007 0.000 0.798 2 K CB 2.892 35.394 32.500 0.004 0.000 1.238 2 K HN 0.545 nan 8.250 nan 0.000 0.428 3 K N 2.214 122.620 120.400 0.010 0.000 2.248 3 K HA 0.268 4.588 4.320 -0.000 0.000 0.281 3 K C -0.762 175.847 176.600 0.015 0.000 1.054 3 K CA -0.486 55.809 56.287 0.012 0.000 0.903 3 K CB 0.898 33.411 32.500 0.021 0.000 1.077 3 K HN 0.272 nan 8.250 nan 0.000 0.474 4 V N 5.063 124.973 119.914 -0.008 0.000 2.364 4 V HA 0.201 4.321 4.120 -0.000 0.000 0.272 4 V C -0.294 175.796 176.094 -0.006 0.000 1.036 4 V CA -0.557 61.732 62.300 -0.018 0.000 0.880 4 V CB 1.085 32.866 31.823 -0.070 0.000 0.991 4 V HN 0.775 nan 8.190 nan 0.000 0.460 5 E N 3.521 123.736 120.200 0.026 0.000 2.158 5 E HA 0.734 5.083 4.350 -0.000 0.000 0.271 5 E C -0.470 176.091 176.600 -0.065 0.000 0.911 5 E CA -0.579 55.841 56.400 0.034 0.000 0.767 5 E CB 2.239 32.035 29.700 0.161 0.000 1.120 5 E HN 0.762 nan 8.360 nan 0.000 0.405 6 A N 4.036 126.809 122.820 -0.079 0.000 2.330 6 A HA 0.499 4.819 4.320 -0.000 0.000 0.313 6 A C -0.791 176.734 177.584 -0.097 0.000 1.124 6 A CA -0.730 51.223 52.037 -0.139 0.000 0.774 6 A CB 0.663 19.598 19.000 -0.108 0.000 1.198 6 A HN 0.456 nan 8.150 nan 0.000 0.465 7 I N 4.633 125.123 120.570 -0.133 0.000 2.307 7 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 7 I C 0.194 176.272 176.117 -0.066 0.000 1.021 7 I CA -0.194 61.068 61.300 -0.064 0.000 1.224 7 I CB 0.003 37.986 38.000 -0.029 0.000 1.376 7 I HN 0.691 nan 8.210 nan 0.000 0.470 8 I N 3.391 123.936 120.570 -0.042 0.000 3.206 8 I HA 0.641 4.811 4.170 -0.000 0.000 0.313 8 I C -0.027 176.077 176.117 -0.022 0.000 1.103 8 I CA -1.400 59.877 61.300 -0.038 0.000 0.985 8 I CB 1.741 39.718 38.000 -0.039 0.000 1.240 8 I HN 0.301 nan 8.210 nan 0.000 0.464 9 R N 1.838 122.326 120.500 -0.019 0.000 2.537 9 R HA 0.206 4.546 4.340 -0.000 0.000 0.280 9 R C -1.835 174.460 176.300 -0.009 0.000 1.058 9 R CA -1.041 55.052 56.100 -0.012 0.000 1.057 9 R CB 0.234 30.527 30.300 -0.011 0.000 0.973 9 R HN 0.467 nan 8.270 nan 0.000 0.438 10 P HA -0.214 nan 4.420 nan 0.000 0.218 10 P C 0.717 178.015 177.300 -0.003 0.000 1.149 10 P CA 1.136 64.234 63.100 -0.003 0.000 0.817 10 P CB 0.147 31.846 31.700 -0.001 0.000 0.785 11 E N -0.238 119.960 120.200 -0.004 0.000 2.478 11 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 11 E C 1.053 177.650 176.600 -0.004 0.000 1.046 11 E CA 0.939 57.337 56.400 -0.003 0.000 0.870 11 E CB -0.444 29.254 29.700 -0.003 0.000 0.818 11 E HN 0.173 nan 8.360 nan 0.000 0.527 12 K N 0.502 120.898 120.400 -0.007 0.000 2.374 12 K HA 0.117 4.437 4.320 -0.000 0.000 0.196 12 K C 1.807 178.403 176.600 -0.007 0.000 1.023 12 K CA -0.124 56.158 56.287 -0.008 0.000 1.103 12 K CB 0.002 32.495 32.500 -0.012 0.000 0.848 12 K HN 0.137 nan 8.250 nan 0.000 0.528 13 L N 1.960 123.180 121.223 -0.005 0.000 2.012 13 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 13 L C 1.885 178.755 176.870 -0.000 0.000 1.073 13 L CA 1.997 56.835 54.840 -0.003 0.000 0.748 13 L CB -0.220 41.838 42.059 -0.002 0.000 0.891 13 L HN 0.034 nan 8.230 nan 0.000 0.431 14 E N -0.091 120.110 120.200 0.001 0.000 2.077 14 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 14 E C 2.370 178.972 176.600 0.004 0.000 0.989 14 E CA 1.803 58.205 56.400 0.003 0.000 0.800 14 E CB -0.386 29.315 29.700 0.003 0.000 0.746 14 E HN 0.608 nan 8.360 nan 0.000 0.452 15 I N 0.510 121.081 120.570 0.002 0.000 2.179 15 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 15 I C 2.438 178.558 176.117 0.005 0.000 1.088 15 I CA 0.793 62.095 61.300 0.003 0.000 1.357 15 I CB -0.239 37.761 38.000 -0.000 0.000 1.051 15 I HN -0.070 nan 8.210 nan 0.000 0.409 16 V N 1.719 121.634 119.914 0.001 0.000 2.295 16 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 16 V C 2.502 178.602 176.094 0.011 0.000 1.049 16 V CA 2.391 64.692 62.300 0.001 0.000 1.024 16 V CB -0.917 30.901 31.823 -0.009 0.000 0.648 16 V HN 0.551 nan 8.190 nan 0.000 0.447 17 K N 0.575 120.981 120.400 0.011 0.000 2.097 17 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 17 K C 2.226 178.842 176.600 0.027 0.000 1.050 17 K CA 1.745 58.044 56.287 0.020 0.000 0.938 17 K CB -0.293 32.216 32.500 0.015 0.000 0.718 17 K HN 0.307 nan 8.250 nan 0.000 0.442 18 K N 0.696 121.108 120.400 0.020 0.000 2.025 18 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 18 K C 2.245 178.861 176.600 0.027 0.000 1.049 18 K CA 1.264 57.563 56.287 0.020 0.000 0.933 18 K CB -0.279 32.228 32.500 0.013 0.000 0.714 18 K HN 0.291 nan 8.250 nan 0.000 0.438 19 A N 1.535 124.372 122.820 0.028 0.000 1.908 19 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 19 A C 2.184 179.809 177.584 0.069 0.000 1.181 19 A CA 1.318 53.377 52.037 0.037 0.000 0.627 19 A CB -0.614 18.403 19.000 0.029 0.000 0.818 19 A HN 0.301 nan 8.150 nan 0.000 0.445 20 L N -0.948 120.324 121.223 0.082 0.000 2.017 20 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 20 L C 2.928 179.892 176.870 0.158 0.000 1.073 20 L CA 1.488 56.423 54.840 0.159 0.000 0.745 20 L CB -0.475 41.652 42.059 0.113 0.000 0.894 20 L HN 0.357 nan 8.230 nan 0.000 0.432 21 S N -0.312 115.437 115.700 0.082 0.000 2.359 21 S HA -0.209 4.261 4.470 -0.000 0.000 0.224 21 S C 1.520 176.126 174.600 0.009 0.000 1.035 21 S CA 1.608 59.833 58.200 0.042 0.000 1.018 21 S CB -0.262 62.954 63.200 0.026 0.000 0.876 21 S HN 0.435 nan 8.310 nan 0.000 0.448 22 D N 1.266 121.675 120.400 0.015 0.000 2.218 22 D HA 0.003 4.643 4.640 -0.000 0.000 0.204 22 D C 1.627 177.913 176.300 -0.023 0.000 0.976 22 D CA 1.044 55.042 54.000 -0.003 0.000 0.853 22 D CB -0.252 40.552 40.800 0.007 0.000 0.939 22 D HN 0.416 nan 8.370 nan 0.000 0.481 23 A N -0.757 122.057 122.820 -0.010 0.000 2.251 23 A HA 0.475 4.795 4.320 -0.000 0.000 0.209 23 A C 1.716 179.108 177.584 -0.319 0.000 1.187 23 A CA 0.910 52.907 52.037 -0.067 0.000 0.823 23 A CB -0.073 18.984 19.000 0.095 0.000 0.846 23 A HN 0.234 nan 8.150 nan 0.000 0.486 24 G N -2.082 106.558 108.800 -0.266 0.000 2.176 24 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.232 24 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.232 24 G C -0.079 174.590 174.900 -0.385 0.000 0.986 24 G CA 0.130 45.024 45.100 -0.343 0.000 0.643 24 G HN 0.493 nan 8.290 nan 0.000 0.522 25 Y N 0.801 121.100 120.300 -0.001 0.000 2.676 25 Y HA 0.496 5.046 4.550 -0.000 0.000 0.338 25 Y C 1.449 177.349 175.900 -0.001 0.000 1.057 25 Y CA -0.564 57.535 58.100 -0.001 0.000 1.314 25 Y CB 1.232 39.691 38.460 -0.001 0.000 1.164 25 Y HN -0.015 nan 8.280 nan 0.000 0.509 26 V N 1.083 121.055 119.914 0.097 0.000 2.949 26 V HA 0.102 4.222 4.120 -0.000 0.000 0.245 26 V C 1.506 177.635 176.094 0.058 0.000 1.086 26 V CA 0.652 62.987 62.300 0.058 0.000 1.097 26 V CB -0.062 31.775 31.823 0.023 0.000 0.762 26 V HN 0.823 nan 8.190 nan 0.000 0.470 27 G N 2.558 111.398 108.800 0.067 0.000 2.394 27 G HA2 0.546 4.506 3.960 -0.000 0.000 0.298 27 G HA3 0.546 4.506 3.960 -0.000 0.000 0.298 27 G C -0.399 174.532 174.900 0.051 0.000 1.087 27 G CA -0.112 45.019 45.100 0.051 0.000 1.035 27 G HN 0.414 nan 8.290 nan 0.000 0.420 28 M N 0.658 120.279 119.600 0.036 0.000 2.520 28 M HA 0.650 5.130 4.480 -0.000 0.000 0.283 28 M C -1.075 175.236 176.300 0.019 0.000 1.237 28 M CA -0.790 54.525 55.300 0.026 0.000 0.885 28 M CB 2.244 34.858 32.600 0.025 0.000 1.727 28 M HN 0.085 nan 8.290 nan 0.000 0.468 29 T N 1.840 116.403 114.554 0.015 0.000 2.823 29 T HA 0.699 5.049 4.350 -0.000 0.000 0.279 29 T C -0.839 173.868 174.700 0.011 0.000 0.998 29 T CA -0.574 61.534 62.100 0.013 0.000 0.994 29 T CB 1.851 70.727 68.868 0.014 0.000 0.960 29 T HN 0.527 nan 8.240 nan 0.000 0.448 30 V N 2.974 122.895 119.914 0.011 0.000 2.487 30 V HA 0.645 4.765 4.120 -0.000 0.000 0.298 30 V C -0.282 175.818 176.094 0.010 0.000 1.028 30 V CA -0.749 61.556 62.300 0.009 0.000 0.860 30 V CB 1.933 33.760 31.823 0.007 0.000 0.991 30 V HN 0.999 nan 8.190 nan 0.000 0.427 31 S N 2.944 118.650 115.700 0.011 0.000 2.568 31 S HA 0.583 5.052 4.470 -0.000 0.000 0.293 31 S C -0.779 173.828 174.600 0.011 0.000 1.089 31 S CA -0.964 57.243 58.200 0.011 0.000 0.945 31 S CB 2.065 65.273 63.200 0.015 0.000 1.077 31 S HN 0.751 nan 8.310 nan 0.000 0.485 32 E N 1.520 121.725 120.200 0.010 0.000 2.146 32 E HA 0.507 4.857 4.350 -0.000 0.000 0.282 32 E C -0.343 176.263 176.600 0.011 0.000 0.989 32 E CA -0.582 55.823 56.400 0.009 0.000 0.799 32 E CB 1.255 30.959 29.700 0.007 0.000 1.088 32 E HN 0.478 nan 8.360 nan 0.000 0.397 33 V N 0.174 120.096 119.914 0.013 0.000 3.156 33 V HA 0.640 4.760 4.120 -0.000 0.000 0.311 33 V C -0.872 175.231 176.094 0.015 0.000 1.208 33 V CA -1.068 61.241 62.300 0.016 0.000 1.063 33 V CB 2.041 33.879 31.823 0.024 0.000 1.098 33 V HN 0.458 nan 8.190 nan 0.000 0.452 34 K N 0.050 120.460 120.400 0.016 0.000 2.371 34 K HA 0.815 5.135 4.320 -0.000 0.000 0.251 34 K C -0.282 176.330 176.600 0.020 0.000 0.934 34 K CA -0.003 56.293 56.287 0.015 0.000 0.798 34 K CB 2.215 34.722 32.500 0.012 0.000 1.204 34 K HN 1.243 nan 8.250 nan 0.000 0.427 35 G N 0.956 109.767 108.800 0.019 0.000 2.658 35 G HA2 0.607 4.567 3.960 -0.000 0.000 0.292 35 G HA3 0.607 4.567 3.960 -0.000 0.000 0.292 35 G C -1.528 173.383 174.900 0.018 0.000 1.320 35 G CA -0.625 44.490 45.100 0.024 0.000 0.933 35 G HN 0.481 nan 8.290 nan 0.000 0.476 36 R N -0.352 120.161 120.500 0.021 0.000 2.686 36 R HA 0.559 4.899 4.340 -0.000 0.000 0.286 36 R C 1.025 177.334 176.300 0.016 0.000 0.969 36 R CA -0.075 56.035 56.100 0.016 0.000 0.898 36 R CB 1.608 31.918 30.300 0.016 0.000 1.183 36 R HN 0.662 nan 8.270 nan 0.000 0.456 37 G N 2.649 111.456 108.800 0.011 0.000 2.866 37 G HA2 0.228 4.188 3.960 -0.000 0.000 0.207 37 G HA3 0.228 4.188 3.960 -0.000 0.000 0.207 37 G C 0.423 175.330 174.900 0.012 0.000 1.402 37 G CA 1.499 46.605 45.100 0.010 0.000 0.830 37 G HN 0.797 nan 8.290 nan 0.000 0.644 53 V N 2.625 122.540 119.914 0.003 0.000 2.811 53 V HA 0.262 4.382 4.120 -0.000 0.000 0.302 53 V C 1.174 177.270 176.094 0.004 0.000 1.063 53 V CA 1.072 63.374 62.300 0.003 0.000 1.088 53 V CB 1.209 33.033 31.823 0.003 0.000 0.982 53 V HN 0.708 nan 8.190 nan 0.000 0.485 54 D N 4.201 124.604 120.400 0.004 0.000 2.349 54 D HA 0.054 4.694 4.640 -0.000 0.000 0.214 54 D C 0.353 176.657 176.300 0.007 0.000 1.063 54 D CA 0.239 54.242 54.000 0.005 0.000 0.847 54 D CB -0.119 40.684 40.800 0.005 0.000 0.933 54 D HN 0.415 nan 8.370 nan 0.000 0.513 55 L N 2.010 123.237 121.223 0.007 0.000 2.265 55 L HA 0.336 4.676 4.340 -0.000 0.000 0.288 55 L C 0.076 176.950 176.870 0.007 0.000 1.058 55 L CA -0.719 54.126 54.840 0.008 0.000 0.809 55 L CB 1.167 43.231 42.059 0.008 0.000 1.179 55 L HN 0.015 nan 8.230 nan 0.000 0.429 56 I N 1.713 122.287 120.570 0.008 0.000 2.846 56 I HA 0.615 4.785 4.170 -0.000 0.000 0.307 56 I C -2.651 173.470 176.117 0.007 0.000 1.053 56 I CA -3.119 58.184 61.300 0.006 0.000 1.050 56 I CB 1.225 39.228 38.000 0.004 0.000 1.239 56 I HN 0.226 nan 8.210 nan 0.000 0.439 57 P HA 0.222 nan 4.420 nan 0.000 0.268 57 P C -0.661 176.642 177.300 0.005 0.000 1.204 57 P CA 0.210 63.313 63.100 0.005 0.000 0.768 57 P CB 0.558 32.260 31.700 0.004 0.000 0.842 58 K N 1.190 121.594 120.400 0.006 0.000 2.439 58 K HA 0.629 4.949 4.320 -0.000 0.000 0.260 58 K C -0.925 175.678 176.600 0.004 0.000 1.032 58 K CA -0.934 55.355 56.287 0.004 0.000 0.882 58 K CB 2.132 34.635 32.500 0.006 0.000 1.420 58 K HN 0.253 nan 8.250 nan 0.000 0.455 59 V N -1.740 118.174 119.914 0.000 0.000 2.495 59 V HA 0.548 4.668 4.120 -0.000 0.000 0.298 59 V C -0.342 175.752 176.094 0.000 0.000 1.031 59 V CA -0.864 61.437 62.300 0.001 0.000 0.871 59 V CB 1.687 33.509 31.823 -0.001 0.000 0.988 59 V HN 0.651 nan 8.190 nan 0.000 0.432 60 K N 4.973 125.378 120.400 0.008 0.000 2.234 60 K HA 0.624 4.944 4.320 -0.000 0.000 0.277 60 K C -1.082 175.522 176.600 0.006 0.000 1.038 60 K CA -0.654 55.640 56.287 0.012 0.000 0.888 60 K CB 1.115 33.633 32.500 0.030 0.000 1.091 60 K HN 0.861 nan 8.250 nan 0.000 0.467 61 I N 3.938 124.505 120.570 -0.004 0.000 2.354 61 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 61 I C -0.324 175.791 176.117 -0.004 0.000 0.989 61 I CA -0.634 60.662 61.300 -0.006 0.000 1.188 61 I CB 1.714 39.704 38.000 -0.017 0.000 1.342 61 I HN 0.552 nan 8.210 nan 0.000 0.457 62 E N 6.289 126.491 120.200 0.004 0.000 2.191 62 E HA 0.550 4.900 4.350 -0.000 0.000 0.263 62 E C -1.376 175.224 176.600 0.001 0.000 0.881 62 E CA -0.764 55.641 56.400 0.008 0.000 0.757 62 E CB 2.879 32.590 29.700 0.018 0.000 1.147 62 E HN 0.271 nan 8.360 nan 0.000 0.414 63 L N 3.555 124.772 121.223 -0.010 0.000 2.406 63 L HA 0.361 4.701 4.340 -0.000 0.000 0.272 63 L C -1.407 175.455 176.870 -0.012 0.000 0.980 63 L CA -0.807 54.024 54.840 -0.014 0.000 0.831 63 L CB 1.906 43.934 42.059 -0.053 0.000 1.253 63 L HN 0.320 nan 8.230 nan 0.000 0.406 64 V N 5.778 125.697 119.914 0.007 0.000 2.383 64 V HA 0.665 4.785 4.120 -0.000 0.000 0.275 64 V C -0.127 175.980 176.094 0.021 0.000 1.036 64 V CA -0.345 61.961 62.300 0.011 0.000 0.889 64 V CB 1.420 33.253 31.823 0.016 0.000 0.985 64 V HN 0.610 nan 8.190 nan 0.000 0.459 65 V N 2.260 122.182 119.914 0.013 0.000 3.160 65 V HA 0.647 4.767 4.120 -0.000 0.000 0.310 65 V C -0.327 175.787 176.094 0.034 0.000 1.181 65 V CA -1.512 60.810 62.300 0.036 0.000 1.047 65 V CB 1.916 33.738 31.823 -0.001 0.000 1.068 65 V HN 0.692 nan 8.190 nan 0.000 0.441 66 K N 0.878 121.311 120.400 0.055 0.000 2.436 66 K HA 0.076 4.396 4.320 -0.000 0.000 0.275 66 K C 1.148 177.767 176.600 0.031 0.000 0.999 66 K CA 0.632 56.945 56.287 0.042 0.000 0.980 66 K CB 0.862 33.392 32.500 0.051 0.000 0.919 66 K HN 0.949 nan 8.250 nan 0.000 0.484 67 E N 3.003 123.215 120.200 0.021 0.000 2.147 67 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 67 E C 1.485 178.095 176.600 0.017 0.000 1.005 67 E CA 1.947 58.356 56.400 0.014 0.000 0.810 67 E CB 0.155 29.862 29.700 0.013 0.000 0.736 67 E HN 0.686 nan 8.360 nan 0.000 0.460 68 E N -0.198 120.017 120.200 0.026 0.000 2.265 68 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 68 E C 0.987 177.612 176.600 0.042 0.000 0.996 68 E CA 1.316 57.734 56.400 0.030 0.000 0.832 68 E CB -0.049 29.671 29.700 0.033 0.000 0.756 68 E HN 0.282 nan 8.360 nan 0.000 0.491 69 D N 0.748 121.181 120.400 0.055 0.000 2.349 69 D HA 0.014 4.654 4.640 -0.000 0.000 0.215 69 D C 1.942 178.231 176.300 -0.017 0.000 1.016 69 D CA 0.178 54.225 54.000 0.078 0.000 0.870 69 D CB 0.537 41.448 40.800 0.185 0.000 0.917 69 D HN 0.090 nan 8.370 nan 0.000 0.524 70 V N 1.421 121.318 119.914 -0.029 0.000 2.295 70 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 70 V C 1.917 177.976 176.094 -0.059 0.000 1.049 70 V CA 1.680 63.944 62.300 -0.061 0.000 1.024 70 V CB -0.284 31.520 31.823 -0.033 0.000 0.648 70 V HN 0.067 nan 8.190 nan 0.000 0.447 71 D N 0.027 120.411 120.400 -0.027 0.000 2.104 71 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 71 D C 2.070 178.355 176.300 -0.024 0.000 0.994 71 D CA 1.702 55.689 54.000 -0.020 0.000 0.830 71 D CB -0.471 40.327 40.800 -0.003 0.000 0.959 71 D HN 0.455 nan 8.370 nan 0.000 0.452 72 N N 0.104 118.799 118.700 -0.008 0.000 2.120 72 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 72 N C 1.714 177.195 175.510 -0.049 0.000 1.024 72 N CA 0.889 53.948 53.050 0.016 0.000 0.852 72 N CB -0.157 38.395 38.487 0.108 0.000 1.003 72 N HN -0.044 nan 8.380 nan 0.000 0.424 73 V N 0.955 120.758 119.914 -0.185 0.000 2.295 73 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 73 V C 2.274 178.273 176.094 -0.157 0.000 1.049 73 V CA 1.463 63.579 62.300 -0.307 0.000 1.024 73 V CB -0.486 31.060 31.823 -0.461 0.000 0.648 73 V HN 0.353 nan 8.190 nan 0.000 0.447 74 I N 0.029 120.530 120.570 -0.114 0.000 2.163 74 I HA -0.252 3.917 4.170 -0.000 0.000 0.243 74 I C 2.343 178.425 176.117 -0.058 0.000 1.085 74 I CA 1.684 62.935 61.300 -0.081 0.000 1.347 74 I CB -0.528 37.434 38.000 -0.064 0.000 1.044 74 I HN 0.340 nan 8.210 nan 0.000 0.408 75 D N 1.009 121.384 120.400 -0.041 0.000 2.104 75 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 75 D C 2.241 178.530 176.300 -0.019 0.000 0.994 75 D CA 1.430 55.417 54.000 -0.022 0.000 0.830 75 D CB -0.250 40.546 40.800 -0.006 0.000 0.959 75 D HN 0.331 nan 8.370 nan 0.000 0.452 76 I N 0.666 121.227 120.570 -0.015 0.000 2.163 76 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 76 I C 2.409 178.515 176.117 -0.018 0.000 1.085 76 I CA 0.812 62.111 61.300 -0.002 0.000 1.347 76 I CB -0.161 37.853 38.000 0.023 0.000 1.044 76 I HN -0.035 nan 8.210 nan 0.000 0.408 77 I N -0.140 120.406 120.570 -0.041 0.000 2.179 77 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 77 I C 2.700 178.792 176.117 -0.042 0.000 1.088 77 I CA 1.202 62.474 61.300 -0.047 0.000 1.357 77 I CB -0.475 37.483 38.000 -0.069 0.000 1.051 77 I HN 0.354 nan 8.210 nan 0.000 0.409 78 C N 0.415 119.688 119.300 -0.045 0.000 2.413 78 C HA -0.193 4.267 4.460 -0.000 0.000 0.276 78 C C 2.813 177.787 174.990 -0.027 0.000 1.236 78 C CA 1.177 60.171 59.018 -0.040 0.000 1.735 78 C CB -0.994 26.723 27.740 -0.039 0.000 2.031 78 C HN 0.521 nan 8.230 nan 0.000 0.474 79 E N 0.732 120.920 120.200 -0.020 0.000 2.085 79 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 79 E C 1.454 178.047 176.600 -0.011 0.000 0.994 79 E CA 1.623 58.016 56.400 -0.012 0.000 0.801 79 E CB -0.099 29.597 29.700 -0.006 0.000 0.743 79 E HN 0.696 nan 8.360 nan 0.000 0.453 80 N N -1.034 117.659 118.700 -0.011 0.000 2.392 80 N HA 0.082 4.822 4.740 -0.000 0.000 0.177 80 N C 0.980 176.482 175.510 -0.013 0.000 1.066 80 N CA 0.640 53.685 53.050 -0.009 0.000 0.895 80 N CB 0.542 39.026 38.487 -0.004 0.000 0.988 80 N HN 0.123 nan 8.380 nan 0.000 0.457 81 A N 1.000 123.807 122.820 -0.021 0.000 2.169 81 A HA 0.075 4.395 4.320 -0.000 0.000 0.210 81 A C 0.832 178.401 177.584 -0.024 0.000 1.168 81 A CA -0.156 51.867 52.037 -0.024 0.000 0.813 81 A CB -0.116 18.863 19.000 -0.035 0.000 0.861 81 A HN 0.278 nan 8.150 nan 0.000 0.481 82 R N 0.165 120.652 120.500 -0.022 0.000 2.594 82 R HA 0.358 4.698 4.340 -0.000 0.000 0.272 82 R C 0.427 176.718 176.300 -0.015 0.000 1.074 82 R CA 0.796 56.883 56.100 -0.020 0.000 1.105 82 R CB 0.121 30.409 30.300 -0.020 0.000 1.008 82 R HN 0.127 nan 8.270 nan 0.000 0.472 83 T N -2.191 112.355 114.554 -0.014 0.000 2.969 83 T HA 0.265 4.615 4.350 -0.000 0.000 0.258 83 T C 1.299 175.994 174.700 -0.009 0.000 0.962 83 T CA 0.159 62.253 62.100 -0.010 0.000 0.903 83 T CB 0.499 69.362 68.868 -0.009 0.000 1.177 83 T HN 0.924 nan 8.240 nan 0.000 0.511 84 G N 1.824 110.618 108.800 -0.010 0.000 2.176 84 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.253 84 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.253 84 G C -0.198 174.697 174.900 -0.008 0.000 0.979 84 G CA -0.103 44.992 45.100 -0.009 0.000 0.641 84 G HN 0.628 nan 8.290 nan 0.000 0.530 85 N N 1.236 119.932 118.700 -0.008 0.000 2.456 85 N HA 0.561 5.301 4.740 -0.000 0.000 0.296 85 N C -2.703 172.803 175.510 -0.008 0.000 1.102 85 N CA -1.530 51.516 53.050 -0.007 0.000 0.924 85 N CB 1.252 39.735 38.487 -0.006 0.000 1.186 85 N HN -0.020 nan 8.380 nan 0.000 0.492 86 P HA 0.098 nan 4.420 nan 0.000 0.264 86 P C 0.692 177.988 177.300 -0.006 0.000 1.183 86 P CA 0.702 63.799 63.100 -0.005 0.000 0.763 86 P CB 0.328 32.026 31.700 -0.002 0.000 0.807 87 G N 2.550 111.346 108.800 -0.008 0.000 2.148 87 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.203 87 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.203 87 G C 0.811 175.702 174.900 -0.016 0.000 0.993 87 G CA 0.015 45.110 45.100 -0.009 0.000 0.661 87 G HN 0.435 nan 8.290 nan 0.000 0.518 88 D N 0.586 120.974 120.400 -0.021 0.000 2.219 88 D HA 0.367 5.007 4.640 -0.000 0.000 0.205 88 D C 1.802 178.077 176.300 -0.042 0.000 0.970 88 D CA 2.624 56.607 54.000 -0.028 0.000 0.851 88 D CB 0.004 40.787 40.800 -0.029 0.000 0.943 88 D HN 1.696 nan 8.370 nan 0.000 0.488 89 G N -0.733 108.038 108.800 -0.048 0.000 2.422 89 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.607 89 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.607 89 G C -1.193 173.637 174.900 -0.117 0.000 1.270 89 G CA -0.790 44.266 45.100 -0.073 0.000 0.992 89 G HN -0.000 nan 8.290 nan 0.000 0.499 90 K N -0.800 119.476 120.400 -0.206 0.000 2.477 90 K HA 0.730 5.050 4.320 -0.000 0.000 0.255 90 K C -0.898 175.359 176.600 -0.570 0.000 0.952 90 K CA -0.750 55.323 56.287 -0.357 0.000 0.826 90 K CB 2.658 34.906 32.500 -0.421 0.000 1.331 90 K HN 0.561 nan 8.250 nan 0.000 0.437 91 I N 1.787 122.012 120.570 -0.575 0.000 2.465 91 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 91 I C -1.061 174.716 176.117 -0.568 0.000 1.014 91 I CA -0.870 60.122 61.300 -0.514 0.000 1.093 91 I CB 1.010 38.869 38.000 -0.235 0.000 1.267 91 I HN 0.328 nan 8.210 nan 0.000 0.431 92 F N 5.021 124.960 119.950 -0.019 0.000 2.495 92 F HA 0.579 5.106 4.527 -0.000 0.000 0.327 92 F C -0.121 175.667 175.800 -0.021 0.000 1.103 92 F CA -1.140 56.849 58.000 -0.017 0.000 0.949 92 F CB 1.608 40.600 39.000 -0.014 0.000 1.142 92 F HN -0.067 nan 8.300 nan 0.000 0.457 93 V N 4.732 124.746 119.914 0.167 0.000 2.384 93 V HA 0.492 4.612 4.120 -0.000 0.000 0.287 93 V C -0.177 175.960 176.094 0.073 0.000 1.020 93 V CA -0.593 61.757 62.300 0.083 0.000 0.850 93 V CB 1.471 33.319 31.823 0.042 0.000 0.987 93 V HN 0.588 nan 8.190 nan 0.000 0.436 94 I N 7.347 127.949 120.570 0.053 0.000 2.465 94 I HA 0.453 4.623 4.170 -0.000 0.000 0.291 94 I C -2.331 173.797 176.117 0.019 0.000 1.014 94 I CA -2.132 59.187 61.300 0.032 0.000 1.093 94 I CB 3.056 41.075 38.000 0.031 0.000 1.267 94 I HN 0.441 nan 8.210 nan 0.000 0.431 95 P HA 0.134 nan 4.420 nan 0.000 0.276 95 P C -0.868 176.436 177.300 0.007 0.000 1.230 95 P CA -0.122 62.983 63.100 0.009 0.000 0.776 95 P CB 1.330 33.033 31.700 0.005 0.000 0.888 96 V N 4.199 124.118 119.914 0.008 0.000 2.409 96 V HA 0.155 4.275 4.120 -0.000 0.000 0.291 96 V C 1.318 177.417 176.094 0.007 0.000 1.020 96 V CA -0.132 62.173 62.300 0.008 0.000 0.848 96 V CB 1.268 33.097 31.823 0.010 0.000 0.990 96 V HN 0.537 nan 8.190 nan 0.000 0.430 97 E N 3.362 123.566 120.200 0.006 0.000 2.318 97 E HA 0.159 4.509 4.350 -0.000 0.000 0.193 97 E C 0.773 177.377 176.600 0.006 0.000 0.998 97 E CA 0.294 56.697 56.400 0.005 0.000 0.859 97 E CB 0.699 30.401 29.700 0.003 0.000 0.812 97 E HN 0.453 nan 8.360 nan 0.000 0.492 98 R N 0.385 120.889 120.500 0.006 0.000 2.604 98 R HA 0.387 4.727 4.340 -0.000 0.000 0.270 98 R C -1.946 174.359 176.300 0.008 0.000 1.052 98 R CA -0.400 55.704 56.100 0.007 0.000 0.902 98 R CB 2.160 32.463 30.300 0.006 0.000 1.233 98 R HN -0.142 nan 8.270 nan 0.000 0.455 99 V N 3.749 123.668 119.914 0.009 0.000 2.531 99 V HA 0.530 4.650 4.120 -0.000 0.000 0.301 99 V C -0.761 175.339 176.094 0.010 0.000 1.034 99 V CA -0.756 61.551 62.300 0.011 0.000 0.865 99 V CB 2.048 33.879 31.823 0.013 0.000 0.995 99 V HN 0.461 nan 8.190 nan 0.000 0.424 100 V N 4.586 124.505 119.914 0.009 0.000 2.577 100 V HA 0.494 4.614 4.120 -0.000 0.000 0.303 100 V C 0.059 176.158 176.094 0.008 0.000 1.042 100 V CA -0.793 61.512 62.300 0.008 0.000 0.872 100 V CB 1.967 33.794 31.823 0.006 0.000 0.998 100 V HN 0.848 nan 8.190 nan 0.000 0.423 101 R N 2.956 123.461 120.500 0.008 0.000 2.267 101 R HA 0.332 4.672 4.340 -0.000 0.000 0.319 101 R C 0.785 177.089 176.300 0.007 0.000 1.067 101 R CA -0.175 55.930 56.100 0.008 0.000 0.936 101 R CB 1.378 31.683 30.300 0.008 0.000 1.006 101 R HN 0.638 nan 8.270 nan 0.000 0.452 102 V N 5.197 125.115 119.914 0.007 0.000 2.392 102 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 102 V C 2.453 178.549 176.094 0.005 0.000 1.059 102 V CA 2.275 64.578 62.300 0.005 0.000 1.051 102 V CB -0.600 31.226 31.823 0.006 0.000 0.658 102 V HN 0.755 nan 8.190 nan 0.000 0.455 103 R N 0.662 121.165 120.500 0.005 0.000 2.081 103 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 103 R C 2.156 178.458 176.300 0.004 0.000 1.131 103 R CA 2.220 58.322 56.100 0.004 0.000 0.960 103 R CB -0.313 29.989 30.300 0.004 0.000 0.856 103 R HN 0.664 nan 8.270 nan 0.000 0.436 104 T N -3.404 111.152 114.554 0.004 0.000 2.985 104 T HA 0.255 4.605 4.350 -0.000 0.000 0.254 104 T C 0.679 175.381 174.700 0.004 0.000 1.021 104 T CA -0.281 61.821 62.100 0.004 0.000 0.957 104 T CB 0.514 69.384 68.868 0.004 0.000 1.047 104 T HN 0.061 nan 8.240 nan 0.000 0.511 105 K N 1.078 121.480 120.400 0.004 0.000 3.349 105 K HA -0.152 4.168 4.320 -0.000 0.000 0.310 105 K C -0.294 176.309 176.600 0.005 0.000 1.267 105 K CA 0.646 56.936 56.287 0.004 0.000 0.920 105 K CB -1.799 30.703 32.500 0.004 0.000 1.240 105 K HN 0.778 nan 8.250 nan 0.000 0.453 106 E N 1.047 121.250 120.200 0.005 0.000 2.413 106 E HA 0.005 4.355 4.350 -0.000 0.000 0.263 106 E C 0.202 176.806 176.600 0.006 0.000 1.015 106 E CA 0.522 56.925 56.400 0.005 0.000 0.916 106 E CB 0.458 30.161 29.700 0.006 0.000 0.947 106 E HN 0.158 nan 8.360 nan 0.000 0.440 107 E N 0.551 120.755 120.200 0.007 0.000 2.281 107 E HA 0.527 4.877 4.350 -0.000 0.000 0.262 107 E C 0.321 176.926 176.600 0.009 0.000 0.933 107 E CA -0.563 55.841 56.400 0.007 0.000 0.809 107 E CB 1.870 31.573 29.700 0.006 0.000 1.242 107 E HN 0.674 nan 8.360 nan 0.000 0.418 108 G N 1.811 110.617 108.800 0.010 0.000 2.498 108 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.245 108 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.245 108 G C 0.632 175.540 174.900 0.014 0.000 1.204 108 G CA 0.454 45.561 45.100 0.011 0.000 0.933 108 G HN 0.661 nan 8.290 nan 0.000 0.574 109 K N 0.877 121.285 120.400 0.014 0.000 2.217 109 K HA 0.051 4.371 4.320 -0.000 0.000 0.202 109 K C 1.988 178.596 176.600 0.014 0.000 1.051 109 K CA 2.041 58.339 56.287 0.017 0.000 0.952 109 K CB -0.171 32.339 32.500 0.017 0.000 0.736 109 K HN 0.661 nan 8.250 nan 0.000 0.453 110 E N 1.307 121.513 120.200 0.011 0.000 2.347 110 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 110 E C 1.750 178.356 176.600 0.009 0.000 1.008 110 E CA 1.025 57.430 56.400 0.009 0.000 0.852 110 E CB -0.102 29.602 29.700 0.007 0.000 0.783 110 E HN 0.433 nan 8.360 nan 0.000 0.505 111 A N 1.268 124.094 122.820 0.011 0.000 2.119 111 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 111 A C 1.510 179.103 177.584 0.015 0.000 1.153 111 A CA 0.275 52.319 52.037 0.012 0.000 0.692 111 A CB -0.209 18.798 19.000 0.012 0.000 0.799 111 A HN 0.141 nan 8.150 nan 0.000 0.458 112 L N 0.000 121.234 121.223 0.018 0.000 2.949 112 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 112 L CA 0.000 54.855 54.840 0.024 0.000 0.813 112 L CB 0.000 42.079 42.059 0.034 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502