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 3lf0_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMKLITAIV KPFTLDDVKT SLEDAGVLGM TVSEIQGYGR XXXXXXXXXX DATA SEQUENCE XXXXXDFVPK VRIEVVVDDS IVDKVVDSIV RAARTGKIGD GKVWVSPVDT DATA SEQUENCE IVRVRTGERG HDAL 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 0.327 -1 S C 0.000 174.425 174.600 -0.291 0.000 1.055 -1 S CA 0.000 58.120 58.200 -0.133 0.000 1.107 -1 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 0 H N 4.334 123.415 119.070 0.018 0.000 2.488 0 H HA 0.322 4.874 4.556 -0.005 0.000 0.294 0 H C -0.174 175.168 175.328 0.023 0.000 1.088 0 H CA -0.104 55.954 56.048 0.017 0.000 1.086 0 H CB 0.193 29.962 29.762 0.011 0.000 1.569 0 H HN 0.436 nan 8.280 nan 0.000 0.548 1 M N 1.018 120.660 119.600 0.070 0.000 2.404 1 M HA 0.369 4.845 4.480 -0.007 0.000 0.338 1 M C -0.018 176.303 176.300 0.035 0.000 1.150 1 M CA -0.650 54.685 55.300 0.058 0.000 1.016 1 M CB 2.288 34.917 32.600 0.049 0.000 1.672 1 M HN -0.157 nan 8.290 nan 0.000 0.448 2 K N 2.193 122.615 120.400 0.037 0.000 2.464 2 K HA 0.590 4.906 4.320 -0.007 0.000 0.253 2 K C -1.489 175.124 176.600 0.020 0.000 0.933 2 K CA -0.844 55.462 56.287 0.031 0.000 0.801 2 K CB 2.781 35.303 32.500 0.036 0.000 1.271 2 K HN 0.633 nan 8.250 nan 0.000 0.430 3 L N 3.270 124.505 121.223 0.020 0.000 2.275 3 L HA 0.486 4.822 4.340 -0.007 0.000 0.288 3 L C -0.647 176.205 176.870 -0.031 0.000 1.046 3 L CA -0.205 54.632 54.840 -0.004 0.000 0.805 3 L CB 0.500 42.561 42.059 0.004 0.000 1.193 3 L HN 0.524 nan 8.230 nan 0.000 0.426 4 I N 4.568 125.095 120.570 -0.073 0.000 2.331 4 I HA 0.303 4.469 4.170 -0.007 0.000 0.292 4 I C -0.218 175.747 176.117 -0.254 0.000 0.998 4 I CA -0.209 61.009 61.300 -0.136 0.000 1.267 4 I CB 1.198 39.139 38.000 -0.099 0.000 1.386 4 I HN 0.566 nan 8.210 nan 0.000 0.476 5 T N 5.671 119.929 114.554 -0.494 0.000 2.786 5 T HA 0.631 4.977 4.350 -0.007 0.000 0.283 5 T C -0.280 173.950 174.700 -0.783 0.000 0.992 5 T CA -0.568 61.088 62.100 -0.740 0.000 0.954 5 T CB 1.493 69.616 68.868 -1.242 0.000 0.934 5 T HN 0.658 nan 8.240 nan 0.000 0.440 6 A N 4.140 126.675 122.820 -0.475 0.000 2.318 6 A HA 0.736 5.052 4.320 -0.007 0.000 0.317 6 A C -0.468 176.961 177.584 -0.258 0.000 1.159 6 A CA -0.743 51.108 52.037 -0.310 0.000 0.799 6 A CB 0.424 19.311 19.000 -0.188 0.000 1.194 6 A HN 0.707 nan 8.150 nan 0.000 0.479 7 I N 4.480 124.943 120.570 -0.178 0.000 2.307 7 I HA 0.416 4.582 4.170 -0.007 0.000 0.289 7 I C 0.153 176.234 176.117 -0.059 0.000 1.021 7 I CA -0.292 60.962 61.300 -0.076 0.000 1.224 7 I CB 0.371 38.395 38.000 0.041 0.000 1.376 7 I HN 0.494 nan 8.210 nan 0.000 0.470 8 V N 3.556 123.419 119.914 -0.086 0.000 3.102 8 V HA 0.602 4.717 4.120 -0.007 0.000 0.312 8 V C -0.084 175.912 176.094 -0.163 0.000 1.135 8 V CA -1.356 60.873 62.300 -0.119 0.000 1.022 8 V CB 2.003 33.745 31.823 -0.134 0.000 1.056 8 V HN 0.548 nan 8.190 nan 0.000 0.436 9 K N 2.253 122.490 120.400 -0.272 0.000 2.412 9 K HA 0.261 4.577 4.320 -0.007 0.000 0.281 9 K C -1.917 174.419 176.600 -0.440 0.000 1.027 9 K CA -0.988 55.053 56.287 -0.411 0.000 0.989 9 K CB 0.858 32.909 32.500 -0.748 0.000 0.935 9 K HN 0.497 nan 8.250 nan 0.000 0.475 10 P HA -0.206 nan 4.420 nan 0.000 0.217 10 P C 0.678 177.939 177.300 -0.065 0.000 1.148 10 P CA 1.238 64.278 63.100 -0.102 0.000 0.828 10 P CB 0.000 31.704 31.700 0.007 0.000 0.783 11 F N -1.289 118.661 119.950 0.001 0.000 2.661 11 F HA 0.069 4.592 4.527 -0.006 0.000 0.298 11 F C 1.521 177.320 175.800 -0.002 0.000 1.137 11 F CA 1.072 59.072 58.000 -0.001 0.000 1.454 11 F CB -2.139 36.860 39.000 -0.001 0.000 1.103 11 F HN -0.146 nan 8.300 nan 0.000 0.577 12 T N -2.166 112.232 114.554 -0.260 0.000 3.129 12 T HA 0.061 4.407 4.350 -0.007 0.000 0.251 12 T C 1.622 176.285 174.700 -0.061 0.000 1.117 12 T CA 0.445 62.465 62.100 -0.133 0.000 1.034 12 T CB -0.519 68.191 68.868 -0.263 0.000 0.968 12 T HN 0.342 nan 8.240 nan 0.000 0.526 13 L N 1.760 122.955 121.223 -0.047 0.000 2.017 13 L HA -0.005 4.331 4.340 -0.007 0.000 0.208 13 L C 2.089 178.952 176.870 -0.011 0.000 1.073 13 L CA 1.886 56.706 54.840 -0.035 0.000 0.745 13 L CB -0.633 41.410 42.059 -0.025 0.000 0.894 13 L HN 0.202 nan 8.230 nan 0.000 0.432 14 D N -0.675 119.732 120.400 0.012 0.000 2.097 14 D HA -0.179 4.457 4.640 -0.007 0.000 0.197 14 D C 1.598 177.906 176.300 0.013 0.000 0.984 14 D CA 1.445 55.454 54.000 0.015 0.000 0.826 14 D CB 0.017 40.833 40.800 0.026 0.000 0.973 14 D HN 0.406 nan 8.370 nan 0.000 0.460 15 D N 0.626 121.040 120.400 0.024 0.000 2.157 15 D HA -0.148 4.487 4.640 -0.007 0.000 0.191 15 D C 2.271 178.572 176.300 0.002 0.000 1.004 15 D CA 0.693 54.705 54.000 0.019 0.000 0.854 15 D CB -0.366 40.455 40.800 0.035 0.000 0.936 15 D HN 0.104 nan 8.370 nan 0.000 0.446 16 V N 0.804 120.711 119.914 -0.012 0.000 2.358 16 V HA -0.211 3.905 4.120 -0.007 0.000 0.246 16 V C 2.459 178.541 176.094 -0.020 0.000 1.047 16 V CA 1.579 63.865 62.300 -0.024 0.000 1.035 16 V CB -0.447 31.349 31.823 -0.044 0.000 0.658 16 V HN 0.188 nan 8.190 nan 0.000 0.452 17 K N 0.701 121.091 120.400 -0.017 0.000 2.032 17 K HA -0.239 4.077 4.320 -0.007 0.000 0.209 17 K C 2.283 178.878 176.600 -0.009 0.000 1.048 17 K CA 2.256 58.535 56.287 -0.014 0.000 0.927 17 K CB -0.398 32.096 32.500 -0.011 0.000 0.712 17 K HN 0.681 nan 8.250 nan 0.000 0.441 18 T N -1.671 112.881 114.554 -0.003 0.000 2.788 18 T HA -0.093 4.252 4.350 -0.007 0.000 0.268 18 T C 2.196 176.895 174.700 -0.002 0.000 1.044 18 T CA 1.626 63.726 62.100 -0.001 0.000 1.139 18 T CB -0.455 68.415 68.868 0.004 0.000 0.867 18 T HN 0.122 nan 8.240 nan 0.000 0.454 19 S N 0.926 116.624 115.700 -0.003 0.000 2.383 19 S HA 0.057 4.523 4.470 -0.007 0.000 0.229 19 S C 1.933 176.529 174.600 -0.006 0.000 1.030 19 S CA 0.938 59.136 58.200 -0.004 0.000 1.002 19 S CB -0.606 62.590 63.200 -0.006 0.000 0.829 19 S HN 0.509 nan 8.310 nan 0.000 0.467 20 L N 1.427 122.644 121.223 -0.010 0.000 2.093 20 L HA -0.087 4.248 4.340 -0.007 0.000 0.208 20 L C 2.615 179.481 176.870 -0.007 0.000 1.085 20 L CA 1.069 55.903 54.840 -0.011 0.000 0.755 20 L CB -0.544 41.504 42.059 -0.018 0.000 0.904 20 L HN 0.316 nan 8.230 nan 0.000 0.435 21 E N 0.062 120.258 120.200 -0.006 0.000 2.077 21 E HA -0.226 4.120 4.350 -0.007 0.000 0.193 21 E C 1.513 178.113 176.600 -0.000 0.000 0.989 21 E CA 1.312 57.710 56.400 -0.003 0.000 0.800 21 E CB -0.463 29.236 29.700 -0.002 0.000 0.746 21 E HN 0.520 nan 8.360 nan 0.000 0.452 22 D N 1.164 121.564 120.400 0.000 0.000 2.264 22 D HA -0.050 4.586 4.640 -0.007 0.000 0.208 22 D C 1.435 177.736 176.300 0.003 0.000 0.966 22 D CA 1.223 55.224 54.000 0.002 0.000 0.864 22 D CB -0.157 40.644 40.800 0.002 0.000 0.933 22 D HN 0.228 nan 8.370 nan 0.000 0.499 23 A N -0.255 122.566 122.820 0.002 0.000 2.302 23 A HA 0.463 4.779 4.320 -0.007 0.000 0.219 23 A C 1.748 179.337 177.584 0.008 0.000 1.243 23 A CA 0.673 52.713 52.037 0.004 0.000 0.856 23 A CB -0.438 18.563 19.000 0.002 0.000 0.893 23 A HN 0.192 nan 8.150 nan 0.000 0.491 24 G N -1.309 107.495 108.800 0.007 0.000 2.168 24 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.257 24 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.257 24 G C 0.184 175.091 174.900 0.011 0.000 0.997 24 G CA 0.397 45.504 45.100 0.012 0.000 0.708 24 G HN 0.769 nan 8.290 nan 0.000 0.520 25 V N 1.239 121.155 119.914 0.004 0.000 2.383 25 V HA 0.508 4.624 4.120 -0.007 0.000 0.275 25 V C 1.525 177.614 176.094 -0.008 0.000 1.036 25 V CA -0.085 62.214 62.300 -0.002 0.000 0.889 25 V CB 1.262 33.082 31.823 -0.005 0.000 0.985 25 V HN 0.306 nan 8.190 nan 0.000 0.459 26 L N 4.890 126.106 121.223 -0.012 0.000 2.255 26 L HA 0.459 4.795 4.340 -0.007 0.000 0.196 26 L C 1.670 178.530 176.870 -0.018 0.000 1.202 26 L CA 0.855 55.686 54.840 -0.014 0.000 0.819 26 L CB -0.850 41.199 42.059 -0.016 0.000 1.006 26 L HN 0.686 nan 8.230 nan 0.000 0.480 27 G N 0.465 109.252 108.800 -0.022 0.000 2.636 27 G HA2 0.464 4.420 3.960 -0.007 0.000 0.246 27 G HA3 0.464 4.420 3.960 -0.007 0.000 0.246 27 G C -0.531 174.353 174.900 -0.026 0.000 1.216 27 G CA -0.166 44.920 45.100 -0.023 0.000 0.854 27 G HN 0.343 nan 8.290 nan 0.000 0.572 28 M N -0.426 119.157 119.600 -0.028 0.000 2.562 28 M HA 0.552 5.028 4.480 -0.007 0.000 0.281 28 M C -1.528 174.752 176.300 -0.034 0.000 1.195 28 M CA -0.843 54.437 55.300 -0.034 0.000 0.888 28 M CB 1.988 34.565 32.600 -0.039 0.000 1.731 28 M HN 0.567 nan 8.290 nan 0.000 0.493 29 T N 1.788 116.318 114.554 -0.039 0.000 2.779 29 T HA 0.727 5.072 4.350 -0.007 0.000 0.280 29 T C -1.584 173.091 174.700 -0.042 0.000 0.987 29 T CA -0.391 61.687 62.100 -0.036 0.000 0.966 29 T CB 0.998 69.846 68.868 -0.032 0.000 0.933 29 T HN 0.571 nan 8.240 nan 0.000 0.442 30 V N 5.231 125.124 119.914 -0.035 0.000 2.588 30 V HA 0.751 4.867 4.120 -0.007 0.000 0.304 30 V C -0.276 175.802 176.094 -0.028 0.000 1.042 30 V CA -0.773 61.505 62.300 -0.037 0.000 0.877 30 V CB 2.089 33.892 31.823 -0.033 0.000 0.996 30 V HN 1.108 nan 8.190 nan 0.000 0.425 31 S N 2.452 118.135 115.700 -0.029 0.000 2.569 31 S HA 0.679 5.144 4.470 -0.007 0.000 0.280 31 S C -0.949 173.642 174.600 -0.015 0.000 1.111 31 S CA -1.131 57.058 58.200 -0.018 0.000 0.887 31 S CB 1.932 65.124 63.200 -0.015 0.000 1.095 31 S HN 0.676 nan 8.310 nan 0.000 0.476 32 E N 1.059 121.254 120.200 -0.007 0.000 2.316 32 E HA 0.491 4.837 4.350 -0.007 0.000 0.275 32 E C -0.211 176.389 176.600 -0.001 0.000 1.029 32 E CA -0.484 55.916 56.400 -0.000 0.000 0.871 32 E CB 0.481 30.185 29.700 0.007 0.000 1.022 32 E HN 0.626 nan 8.360 nan 0.000 0.418 33 I N -1.143 119.431 120.570 0.007 0.000 3.108 33 I HA 0.355 4.521 4.170 -0.007 0.000 0.312 33 I C -0.977 175.147 176.117 0.012 0.000 1.095 33 I CA -1.133 60.173 61.300 0.011 0.000 1.000 33 I CB 1.727 39.748 38.000 0.036 0.000 1.229 33 I HN 0.244 nan 8.210 nan 0.000 0.454 34 Q N 1.565 121.358 119.800 -0.012 0.000 2.348 34 Q HA 0.676 5.012 4.340 -0.007 0.000 0.265 34 Q C -0.345 175.717 176.000 0.105 0.000 0.998 34 Q CA -0.563 55.215 55.803 -0.042 0.000 0.831 34 Q CB 1.951 30.411 28.738 -0.462 0.000 1.251 34 Q HN 0.998 nan 8.270 nan 0.000 0.456 35 G N 2.065 110.932 108.800 0.112 0.000 2.335 35 G HA2 0.441 4.397 3.960 -0.007 0.000 0.314 35 G HA3 0.441 4.397 3.960 -0.007 0.000 0.314 35 G C -1.242 173.686 174.900 0.047 0.000 1.129 35 G CA -0.243 44.940 45.100 0.139 0.000 0.912 35 G HN 0.427 nan 8.290 nan 0.000 0.443 36 Y N 1.967 122.338 120.300 0.117 0.000 2.353 36 Y HA 0.556 5.102 4.550 -0.007 0.000 0.340 36 Y C 1.090 177.032 175.900 0.069 0.000 0.972 36 Y CA 0.250 58.411 58.100 0.101 0.000 1.157 36 Y CB 2.242 40.754 38.460 0.087 0.000 1.157 36 Y HN 0.651 nan 8.280 nan 0.000 0.495 37 G N 2.556 111.450 108.800 0.157 0.000 3.584 37 G HA2 0.339 4.295 3.960 -0.007 0.000 0.152 37 G HA3 0.339 4.295 3.960 -0.007 0.000 0.152 37 G C -0.279 174.665 174.900 0.074 0.000 1.298 37 G CA -0.236 44.929 45.100 0.107 0.000 0.935 37 G HN 0.405 nan 8.290 nan 0.000 0.516 55 F N 1.241 120.912 119.950 -0.464 0.000 2.497 55 F HA 0.779 5.301 4.527 -0.007 0.000 0.331 55 F C -0.351 175.262 175.800 -0.311 0.000 1.060 55 F CA -1.184 56.392 58.000 -0.706 0.000 0.989 55 F CB 1.304 39.717 39.000 -0.978 0.000 1.245 55 F HN -0.000 nan 8.300 nan 0.000 0.486 56 V N 2.113 121.982 119.914 -0.074 0.000 2.555 56 V HA 0.442 4.558 4.120 -0.007 0.000 0.302 56 V C -2.285 173.905 176.094 0.160 0.000 1.038 56 V CA -2.211 60.070 62.300 -0.031 0.000 0.887 56 V CB 1.693 33.497 31.823 -0.032 0.000 0.991 56 V HN 0.643 nan 8.190 nan 0.000 0.434 57 P HA 0.280 nan 4.420 nan 0.000 0.268 57 P C -0.777 176.567 177.300 0.074 0.000 1.204 57 P CA -0.052 63.141 63.100 0.156 0.000 0.768 57 P CB 0.488 32.266 31.700 0.130 0.000 0.842 58 K N 1.064 121.495 120.400 0.052 0.000 2.466 58 K HA 0.560 4.876 4.320 -0.007 0.000 0.260 58 K C -0.778 175.817 176.600 -0.007 0.000 1.011 58 K CA -1.058 55.233 56.287 0.007 0.000 0.871 58 K CB 2.327 34.834 32.500 0.012 0.000 1.404 58 K HN 0.243 nan 8.250 nan 0.000 0.450 59 V N -1.326 118.565 119.914 -0.039 0.000 2.532 59 V HA 0.576 4.692 4.120 -0.007 0.000 0.295 59 V C -0.083 175.976 176.094 -0.058 0.000 1.041 59 V CA -0.953 61.321 62.300 -0.043 0.000 0.926 59 V CB 1.589 33.381 31.823 -0.052 0.000 0.992 59 V HN 0.714 nan 8.190 nan 0.000 0.457 60 R N 3.809 124.275 120.500 -0.057 0.000 2.295 60 R HA 0.672 5.008 4.340 -0.007 0.000 0.324 60 R C -1.393 174.848 176.300 -0.099 0.000 0.968 60 R CA -0.662 55.384 56.100 -0.089 0.000 0.837 60 R CB 1.215 31.475 30.300 -0.068 0.000 1.133 60 R HN 0.898 nan 8.270 nan 0.000 0.450 61 I N 3.909 124.398 120.570 -0.134 0.000 2.378 61 I HA 0.264 4.430 4.170 -0.007 0.000 0.291 61 I C -0.289 175.735 176.117 -0.154 0.000 0.992 61 I CA -0.473 60.756 61.300 -0.119 0.000 1.154 61 I CB 1.954 39.889 38.000 -0.109 0.000 1.315 61 I HN 0.497 nan 8.210 nan 0.000 0.448 62 E N 5.736 125.865 120.200 -0.119 0.000 2.199 62 E HA 0.570 4.916 4.350 -0.007 0.000 0.265 62 E C -1.380 175.170 176.600 -0.084 0.000 0.882 62 E CA -0.656 55.671 56.400 -0.121 0.000 0.759 62 E CB 3.359 33.001 29.700 -0.097 0.000 1.148 62 E HN 0.272 nan 8.360 nan 0.000 0.412 63 V N 3.653 123.517 119.914 -0.082 0.000 2.686 63 V HA 0.311 4.427 4.120 -0.007 0.000 0.306 63 V C -0.982 175.088 176.094 -0.041 0.000 1.065 63 V CA -0.668 61.600 62.300 -0.054 0.000 0.894 63 V CB 1.964 33.758 31.823 -0.049 0.000 1.004 63 V HN 0.451 nan 8.190 nan 0.000 0.424 64 V N 7.446 127.345 119.914 -0.026 0.000 2.498 64 V HA 0.619 4.735 4.120 -0.007 0.000 0.279 64 V C 0.145 176.239 176.094 0.000 0.000 1.048 64 V CA 0.379 62.673 62.300 -0.011 0.000 0.967 64 V CB 1.392 33.212 31.823 -0.006 0.000 0.988 64 V HN 0.982 nan 8.190 nan 0.000 0.473 65 V N 1.393 121.316 119.914 0.015 0.000 3.160 65 V HA 0.716 4.832 4.120 -0.007 0.000 0.310 65 V C -0.979 175.149 176.094 0.057 0.000 1.181 65 V CA -1.307 61.012 62.300 0.033 0.000 1.047 65 V CB 2.244 34.081 31.823 0.024 0.000 1.068 65 V HN 0.706 nan 8.190 nan 0.000 0.441 66 D N 2.051 122.500 120.400 0.081 0.000 2.382 66 D HA 0.239 4.874 4.640 -0.007 0.000 0.245 66 D C 0.702 177.046 176.300 0.073 0.000 1.120 66 D CA 0.341 54.397 54.000 0.093 0.000 0.890 66 D CB 0.832 41.689 40.800 0.096 0.000 1.201 66 D HN 0.865 nan 8.370 nan 0.000 0.433 67 D N 0.088 120.545 120.400 0.094 0.000 2.263 67 D HA -0.202 4.434 4.640 -0.007 0.000 0.208 67 D C 1.358 177.692 176.300 0.057 0.000 0.971 67 D CA 1.050 55.102 54.000 0.086 0.000 0.867 67 D CB -0.536 40.344 40.800 0.132 0.000 0.929 67 D HN 0.302 nan 8.370 nan 0.000 0.492 68 S N 0.600 116.320 115.700 0.034 0.000 2.442 68 S HA -0.150 4.316 4.470 -0.007 0.000 0.236 68 S C 2.071 176.677 174.600 0.010 0.000 1.007 68 S CA 1.000 59.202 58.200 0.004 0.000 0.965 68 S CB -0.920 62.262 63.200 -0.030 0.000 0.773 68 S HN 0.687 nan 8.310 nan 0.000 0.504 69 I N -1.295 119.287 120.570 0.020 0.000 4.154 69 I HA 0.281 4.447 4.170 -0.007 0.000 0.334 69 I C 1.666 177.795 176.117 0.019 0.000 1.371 69 I CA -0.183 61.128 61.300 0.018 0.000 1.110 69 I CB 0.055 38.068 38.000 0.020 0.000 1.085 69 I HN 0.097 nan 8.210 nan 0.000 0.398 70 V N 0.080 120.009 119.914 0.025 0.000 2.282 70 V HA -0.264 3.852 4.120 -0.007 0.000 0.249 70 V C 2.080 178.185 176.094 0.017 0.000 1.057 70 V CA 2.267 64.580 62.300 0.022 0.000 1.032 70 V CB -1.287 30.554 31.823 0.030 0.000 0.645 70 V HN 0.353 nan 8.190 nan 0.000 0.447 71 D N 1.471 121.882 120.400 0.020 0.000 2.103 71 D HA -0.173 4.463 4.640 -0.007 0.000 0.190 71 D C 2.473 178.780 176.300 0.012 0.000 0.997 71 D CA 2.805 56.815 54.000 0.017 0.000 0.833 71 D CB -0.576 40.234 40.800 0.017 0.000 0.961 71 D HN 0.606 nan 8.370 nan 0.000 0.447 72 K N 0.939 121.344 120.400 0.010 0.000 2.152 72 K HA -0.076 4.240 4.320 -0.007 0.000 0.206 72 K C 2.367 178.969 176.600 0.003 0.000 1.048 72 K CA 1.324 57.615 56.287 0.006 0.000 0.933 72 K CB -1.139 31.364 32.500 0.006 0.000 0.721 72 K HN 0.154 nan 8.250 nan 0.000 0.447 73 V N 0.579 120.494 119.914 0.002 0.000 2.453 73 V HA -0.186 3.930 4.120 -0.007 0.000 0.247 73 V C 2.459 178.546 176.094 -0.011 0.000 1.048 73 V CA 1.414 63.712 62.300 -0.005 0.000 1.049 73 V CB 0.062 31.882 31.823 -0.005 0.000 0.672 73 V HN 0.389 nan 8.190 nan 0.000 0.457 74 V N 0.408 120.318 119.914 -0.007 0.000 2.255 74 V HA -0.288 3.828 4.120 -0.007 0.000 0.247 74 V C 2.342 178.433 176.094 -0.005 0.000 1.051 74 V CA 2.348 64.643 62.300 -0.008 0.000 1.018 74 V CB -0.712 31.114 31.823 0.005 0.000 0.641 74 V HN 0.544 nan 8.190 nan 0.000 0.445 75 D N 0.336 120.737 120.400 0.001 0.000 2.123 75 D HA -0.155 4.481 4.640 -0.007 0.000 0.196 75 D C 2.415 178.714 176.300 -0.001 0.000 0.992 75 D CA 1.931 55.932 54.000 0.003 0.000 0.833 75 D CB -0.375 40.428 40.800 0.005 0.000 0.954 75 D HN 0.601 nan 8.370 nan 0.000 0.455 76 S N -0.215 115.482 115.700 -0.004 0.000 2.428 76 S HA -0.046 4.420 4.470 -0.007 0.000 0.230 76 S C 2.168 176.761 174.600 -0.012 0.000 1.014 76 S CA 0.280 58.477 58.200 -0.006 0.000 0.957 76 S CB -0.408 62.789 63.200 -0.005 0.000 0.784 76 S HN 0.237 nan 8.310 nan 0.000 0.499 77 I N 1.152 121.711 120.570 -0.020 0.000 2.286 77 I HA -0.074 4.092 4.170 -0.007 0.000 0.245 77 I C 2.428 178.529 176.117 -0.027 0.000 1.104 77 I CA 0.834 62.115 61.300 -0.031 0.000 1.397 77 I CB -0.357 37.615 38.000 -0.047 0.000 1.072 77 I HN 0.200 nan 8.210 nan 0.000 0.417 78 V N 0.949 120.853 119.914 -0.017 0.000 2.490 78 V HA -0.229 3.887 4.120 -0.007 0.000 0.250 78 V C 2.521 178.613 176.094 -0.004 0.000 1.061 78 V CA 1.757 64.051 62.300 -0.009 0.000 1.064 78 V CB -0.722 31.102 31.823 0.001 0.000 0.670 78 V HN 0.371 nan 8.190 nan 0.000 0.461 79 R N -0.003 120.496 120.500 -0.002 0.000 2.093 79 R HA 0.034 4.370 4.340 -0.007 0.000 0.224 79 R C 2.338 178.641 176.300 0.004 0.000 1.101 79 R CA 1.269 57.371 56.100 0.004 0.000 0.979 79 R CB -0.425 29.878 30.300 0.005 0.000 0.877 79 R HN 0.499 nan 8.270 nan 0.000 0.441 80 A N 0.813 123.632 122.820 -0.003 0.000 2.067 80 A HA 0.088 4.403 4.320 -0.007 0.000 0.217 80 A C 2.053 179.633 177.584 -0.006 0.000 1.156 80 A CA 1.293 53.330 52.037 -0.000 0.000 0.683 80 A CB -0.093 18.903 19.000 -0.007 0.000 0.808 80 A HN 0.343 nan 8.150 nan 0.000 0.455 81 A N -0.912 121.894 122.820 -0.023 0.000 2.220 81 A HA 0.255 4.571 4.320 -0.007 0.000 0.211 81 A C 1.306 178.869 177.584 -0.034 0.000 1.176 81 A CA -0.089 51.916 52.037 -0.053 0.000 0.834 81 A CB -0.151 18.808 19.000 -0.069 0.000 0.868 81 A HN 0.418 nan 8.150 nan 0.000 0.488 82 R N 0.709 121.208 120.500 -0.001 0.000 2.438 82 R HA 0.272 4.608 4.340 -0.007 0.000 0.287 82 R C 0.805 177.133 176.300 0.047 0.000 1.077 82 R CA 0.961 57.071 56.100 0.017 0.000 1.034 82 R CB 0.498 30.808 30.300 0.018 0.000 0.993 82 R HN 0.313 nan 8.270 nan 0.000 0.459 83 T N -0.172 114.419 114.554 0.061 0.000 2.958 83 T HA 0.219 4.565 4.350 -0.007 0.000 0.256 83 T C 1.218 175.956 174.700 0.063 0.000 0.983 83 T CA 0.315 62.470 62.100 0.091 0.000 0.924 83 T CB 0.735 69.701 68.868 0.164 0.000 1.136 83 T HN 0.753 nan 8.240 nan 0.000 0.506 84 G N 2.090 110.919 108.800 0.048 0.000 2.176 84 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.253 84 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.253 84 G C -0.070 174.853 174.900 0.039 0.000 0.979 84 G CA 0.103 45.225 45.100 0.037 0.000 0.641 84 G HN 0.638 nan 8.290 nan 0.000 0.530 85 K N 0.929 121.360 120.400 0.051 0.000 2.098 85 K HA 0.629 4.945 4.320 -0.007 0.000 0.258 85 K C 1.158 177.786 176.600 0.045 0.000 0.973 85 K CA -1.060 55.257 56.287 0.050 0.000 0.898 85 K CB 1.358 33.898 32.500 0.068 0.000 1.057 85 K HN 0.769 nan 8.250 nan 0.000 0.447 86 I N -2.131 118.462 120.570 0.037 0.000 2.932 86 I HA 0.166 4.332 4.170 -0.007 0.000 0.295 86 I C 1.042 177.181 176.117 0.035 0.000 1.227 86 I CA 0.738 62.058 61.300 0.033 0.000 1.429 86 I CB -0.159 37.858 38.000 0.028 0.000 1.339 86 I HN 0.804 nan 8.210 nan 0.000 0.589 87 G N 3.035 111.854 108.800 0.031 0.000 2.132 87 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.234 87 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.234 87 G C 0.430 175.336 174.900 0.011 0.000 0.989 87 G CA 0.315 45.431 45.100 0.027 0.000 0.676 87 G HN 0.819 nan 8.290 nan 0.000 0.522 88 D N 0.588 120.993 120.400 0.010 0.000 2.265 88 D HA 0.304 4.940 4.640 -0.007 0.000 0.208 88 D C 1.939 178.227 176.300 -0.020 0.000 0.977 88 D CA 2.516 56.508 54.000 -0.014 0.000 0.871 88 D CB -0.185 40.615 40.800 0.001 0.000 0.925 88 D HN 1.738 nan 8.370 nan 0.000 0.485 89 G N -0.294 108.513 108.800 0.011 0.000 2.548 89 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.208 89 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.208 89 G C -0.882 174.051 174.900 0.054 0.000 1.308 89 G CA -0.474 44.644 45.100 0.030 0.000 0.924 89 G HN 0.178 nan 8.290 nan 0.000 0.540 90 K N -1.073 119.376 120.400 0.081 0.000 2.508 90 K HA 0.681 4.996 4.320 -0.007 0.000 0.260 90 K C -1.318 175.334 176.600 0.086 0.000 0.949 90 K CA -0.898 55.472 56.287 0.138 0.000 0.834 90 K CB 3.060 35.722 32.500 0.269 0.000 1.365 90 K HN 0.655 nan 8.250 nan 0.000 0.437 91 V N 1.749 121.716 119.914 0.089 0.000 2.588 91 V HA 0.529 4.645 4.120 -0.007 0.000 0.304 91 V C -1.212 174.963 176.094 0.136 0.000 1.042 91 V CA -0.742 61.549 62.300 -0.016 0.000 0.877 91 V CB 1.014 32.813 31.823 -0.039 0.000 0.996 91 V HN 0.912 nan 8.190 nan 0.000 0.425 92 W N 4.123 125.422 121.300 -0.001 0.000 2.902 92 W HA 0.918 5.577 4.660 -0.002 0.000 0.346 92 W C -1.755 174.765 176.519 0.001 0.000 1.139 92 W CA -1.286 56.059 57.345 0.000 0.000 1.139 92 W CB 1.220 30.680 29.460 0.001 0.000 1.439 92 W HN 0.319 nan 8.180 nan 0.000 0.558 93 V N 3.016 123.104 119.914 0.290 0.000 2.604 93 V HA 0.740 4.856 4.120 -0.007 0.000 0.305 93 V C -0.327 175.893 176.094 0.210 0.000 1.043 93 V CA -0.641 61.755 62.300 0.160 0.000 0.888 93 V CB 1.319 33.198 31.823 0.093 0.000 0.995 93 V HN 0.781 nan 8.190 nan 0.000 0.429 94 S N 4.394 120.185 115.700 0.152 0.000 2.564 94 S HA 0.805 5.271 4.470 -0.007 0.000 0.274 94 S C -3.280 171.364 174.600 0.073 0.000 1.124 94 S CA -1.730 56.550 58.200 0.134 0.000 0.869 94 S CB 2.494 65.810 63.200 0.192 0.000 1.105 94 S HN 0.457 nan 8.310 nan 0.000 0.472 95 P HA 0.427 nan 4.420 nan 0.000 0.275 95 P C -1.119 176.196 177.300 0.025 0.000 1.228 95 P CA -0.545 62.571 63.100 0.026 0.000 0.786 95 P CB 0.739 32.445 31.700 0.010 0.000 0.927 96 V N 3.547 123.471 119.914 0.016 0.000 2.376 96 V HA 0.111 4.227 4.120 -0.007 0.000 0.287 96 V C 0.708 176.806 176.094 0.007 0.000 1.015 96 V CA -0.126 62.183 62.300 0.015 0.000 0.834 96 V CB 1.294 33.127 31.823 0.018 0.000 1.001 96 V HN 0.460 nan 8.190 nan 0.000 0.428 97 D N 2.303 122.705 120.400 0.004 0.000 2.144 97 D HA 0.011 4.647 4.640 -0.007 0.000 0.200 97 D C 0.790 177.092 176.300 0.004 0.000 0.978 97 D CA 1.373 55.373 54.000 -0.001 0.000 0.833 97 D CB 0.402 41.202 40.800 -0.001 0.000 0.961 97 D HN 0.542 nan 8.370 nan 0.000 0.470 98 T N -0.504 114.055 114.554 0.009 0.000 3.012 98 T HA 0.537 4.883 4.350 -0.007 0.000 0.330 98 T C -1.353 173.353 174.700 0.011 0.000 1.321 98 T CA -0.563 61.544 62.100 0.011 0.000 1.067 98 T CB 1.859 70.732 68.868 0.009 0.000 1.235 98 T HN -0.096 nan 8.240 nan 0.000 0.479 99 I N 2.911 123.488 120.570 0.012 0.000 2.769 99 I HA 0.819 4.985 4.170 -0.007 0.000 0.298 99 I C -1.529 174.591 176.117 0.004 0.000 1.128 99 I CA -0.770 60.534 61.300 0.006 0.000 1.031 99 I CB 1.694 39.697 38.000 0.004 0.000 1.235 99 I HN 0.409 nan 8.210 nan 0.000 0.423 100 V N 6.372 126.286 119.914 -0.001 0.000 2.656 100 V HA 0.505 4.621 4.120 -0.007 0.000 0.307 100 V C -0.141 175.948 176.094 -0.009 0.000 1.051 100 V CA -0.791 61.507 62.300 -0.003 0.000 0.893 100 V CB 1.701 33.523 31.823 -0.001 0.000 0.999 100 V HN 0.701 nan 8.190 nan 0.000 0.426 101 R N 2.241 122.734 120.500 -0.013 0.000 2.347 101 R HA 0.365 4.700 4.340 -0.007 0.000 0.304 101 R C 0.638 176.931 176.300 -0.011 0.000 1.072 101 R CA -0.199 55.892 56.100 -0.016 0.000 0.980 101 R CB 1.371 31.658 30.300 -0.022 0.000 0.986 101 R HN 0.653 nan 8.270 nan 0.000 0.448 102 V N 5.264 125.172 119.914 -0.010 0.000 2.358 102 V HA -0.229 3.887 4.120 -0.007 0.000 0.246 102 V C 2.453 178.542 176.094 -0.007 0.000 1.047 102 V CA 2.002 64.298 62.300 -0.008 0.000 1.035 102 V CB -0.649 31.170 31.823 -0.007 0.000 0.658 102 V HN 0.785 nan 8.190 nan 0.000 0.452 103 R N 0.486 120.981 120.500 -0.009 0.000 2.081 103 R HA -0.162 4.174 4.340 -0.007 0.000 0.235 103 R C 2.175 178.471 176.300 -0.007 0.000 1.131 103 R CA 2.228 58.324 56.100 -0.008 0.000 0.960 103 R CB -0.216 30.079 30.300 -0.009 0.000 0.856 103 R HN 0.684 nan 8.270 nan 0.000 0.436 104 T N -4.217 110.332 114.554 -0.008 0.000 2.990 104 T HA 0.285 4.631 4.350 -0.007 0.000 0.249 104 T C 1.299 175.996 174.700 -0.005 0.000 1.039 104 T CA 0.290 62.386 62.100 -0.007 0.000 1.036 104 T CB 0.978 69.841 68.868 -0.008 0.000 0.994 104 T HN 0.408 nan 8.240 nan 0.000 0.489 105 G N 1.699 110.496 108.800 -0.005 0.000 2.176 105 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.253 105 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.253 105 G C -0.186 174.713 174.900 -0.001 0.000 0.979 105 G CA -0.029 45.070 45.100 -0.002 0.000 0.641 105 G HN 0.613 nan 8.290 nan 0.000 0.530 106 E N 0.236 120.434 120.200 -0.004 0.000 2.413 106 E HA 0.464 4.810 4.350 -0.007 0.000 0.263 106 E C 0.845 177.443 176.600 -0.002 0.000 1.015 106 E CA 0.256 56.654 56.400 -0.003 0.000 0.916 106 E CB 0.464 30.157 29.700 -0.011 0.000 0.947 106 E HN 0.448 nan 8.360 nan 0.000 0.440 107 R N 0.590 121.094 120.500 0.007 0.000 2.892 107 R HA 0.519 4.855 4.340 -0.007 0.000 0.265 107 R C 0.495 176.810 176.300 0.026 0.000 1.025 107 R CA -0.042 56.066 56.100 0.013 0.000 0.982 107 R CB 1.725 32.035 30.300 0.017 0.000 1.185 107 R HN 0.739 nan 8.270 nan 0.000 0.484 108 G N 0.819 109.639 108.800 0.033 0.000 2.622 108 G HA2 -0.473 3.483 3.960 -0.007 0.000 0.307 108 G HA3 -0.473 3.483 3.960 -0.007 0.000 0.307 108 G C 0.748 175.690 174.900 0.071 0.000 1.226 108 G CA 1.107 46.244 45.100 0.061 0.000 0.997 108 G HN 0.883 nan 8.290 nan 0.000 0.551 109 H N 1.170 120.250 119.070 0.018 0.000 2.387 109 H HA -0.018 4.534 4.556 -0.007 0.000 0.299 109 H C 2.179 177.511 175.328 0.007 0.000 1.099 109 H CA 2.445 58.500 56.048 0.012 0.000 1.315 109 H CB -0.259 29.509 29.762 0.010 0.000 1.380 109 H HN 0.445 nan 8.280 nan 0.000 0.513 110 D N -0.107 120.258 120.400 -0.057 0.000 2.309 110 D HA -0.057 4.579 4.640 -0.007 0.000 0.212 110 D C 1.864 178.104 176.300 -0.099 0.000 0.968 110 D CA 1.033 54.975 54.000 -0.097 0.000 0.882 110 D CB -0.339 40.459 40.800 -0.003 0.000 0.918 110 D HN 0.607 nan 8.370 nan 0.000 0.503 111 A N -0.083 122.691 122.820 -0.076 0.000 2.123 111 A HA 0.118 4.434 4.320 -0.007 0.000 0.214 111 A C 1.247 178.785 177.584 -0.076 0.000 1.152 111 A CA 0.111 52.114 52.037 -0.056 0.000 0.728 111 A CB -0.085 18.899 19.000 -0.026 0.000 0.814 111 A HN 0.125 nan 8.150 nan 0.000 0.464 112 L N 0.000 121.149 121.223 -0.124 0.000 2.949 112 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 112 L CA 0.000 54.768 54.840 -0.119 0.000 0.813 112 L CB 0.000 41.981 42.059 -0.130 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502