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 1hnz_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.001 0.000 0.988 3 K CA 0.000 56.288 56.287 0.001 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N 2.135 122.705 120.570 0.001 0.000 2.388 4 I HA 0.247 4.417 4.170 -0.000 0.000 0.281 4 I C 0.227 176.345 176.117 0.001 0.000 1.046 4 I CA -0.646 60.654 61.300 0.001 0.000 1.187 4 I CB 0.883 38.883 38.000 -0.000 0.000 1.351 4 I HN 0.224 nan 8.210 nan 0.000 0.472 5 R N 7.343 127.845 120.500 0.002 0.000 2.459 5 R HA 0.242 4.582 4.340 -0.000 0.000 0.301 5 R C -0.168 176.134 176.300 0.003 0.000 1.286 5 R CA -0.115 55.987 56.100 0.003 0.000 1.046 5 R CB -0.131 30.171 30.300 0.004 0.000 1.071 5 R HN 0.587 nan 8.270 nan 0.000 0.512 6 I N 0.034 120.606 120.570 0.003 0.000 2.365 6 I HA 0.376 4.546 4.170 -0.000 0.000 0.291 6 I C -0.302 175.818 176.117 0.005 0.000 1.004 6 I CA -0.442 60.859 61.300 0.002 0.000 1.311 6 I CB 1.310 39.310 38.000 0.000 0.000 1.401 6 I HN 0.228 nan 8.210 nan 0.000 0.491 7 K N 7.011 127.414 120.400 0.005 0.000 2.579 7 K HA 0.549 4.869 4.320 -0.000 0.000 0.250 7 K C -1.656 174.950 176.600 0.009 0.000 0.952 7 K CA -0.592 55.701 56.287 0.010 0.000 0.857 7 K CB 1.740 34.247 32.500 0.012 0.000 1.123 7 K HN 0.730 nan 8.250 nan 0.000 0.433 8 L N 5.940 127.171 121.223 0.014 0.000 2.265 8 L HA 0.503 4.843 4.340 -0.000 0.000 0.289 8 L C -0.045 176.843 176.870 0.030 0.000 1.033 8 L CA -0.693 54.154 54.840 0.012 0.000 0.814 8 L CB 1.063 43.127 42.059 0.007 0.000 1.203 8 L HN 0.531 nan 8.230 nan 0.000 0.423 9 R N 2.430 122.945 120.500 0.024 0.000 2.711 9 R HA 0.957 5.297 4.340 -0.000 0.000 0.284 9 R C -0.415 175.904 176.300 0.032 0.000 0.968 9 R CA -0.855 55.276 56.100 0.050 0.000 0.924 9 R CB 2.087 32.411 30.300 0.039 0.000 1.162 9 R HN 0.601 nan 8.270 nan 0.000 0.465 10 G N 0.628 109.495 108.800 0.112 0.000 2.576 10 G HA2 0.329 4.289 3.960 -0.000 0.000 0.290 10 G HA3 0.329 4.289 3.960 -0.000 0.000 0.290 10 G C -0.708 174.422 174.900 0.384 0.000 1.442 10 G CA -0.921 44.233 45.100 0.090 0.000 0.792 10 G HN 0.546 nan 8.290 nan 0.000 0.491 11 F N -0.723 119.320 119.950 0.155 0.000 2.220 11 F HA 0.158 4.685 4.527 -0.000 0.000 0.290 11 F C 1.330 177.307 175.800 0.294 0.000 1.080 11 F CA -0.131 57.984 58.000 0.192 0.000 1.318 11 F CB 0.582 39.644 39.000 0.104 0.000 1.063 11 F HN 0.218 nan 8.300 nan 0.000 0.498 12 D N 0.996 121.616 120.400 0.368 0.000 2.383 12 D HA -0.071 4.569 4.640 -0.000 0.000 0.252 12 D C 0.728 177.083 176.300 0.092 0.000 1.166 12 D CA 0.074 54.207 54.000 0.222 0.000 0.879 12 D CB 0.548 41.418 40.800 0.117 0.000 1.164 12 D HN 0.316 nan 8.370 nan 0.000 0.462 13 H N 3.259 122.251 119.070 -0.130 0.000 2.572 13 H HA 0.135 4.691 4.556 -0.000 0.000 0.278 13 H C -0.081 175.145 175.328 -0.169 0.000 1.050 13 H CA 0.270 56.089 56.048 -0.381 0.000 1.168 13 H CB 0.313 29.797 29.762 -0.465 0.000 1.316 13 H HN 0.398 nan 8.280 nan 0.000 0.610 14 K N -0.888 119.256 120.400 -0.426 0.000 2.556 14 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 14 K C 1.864 178.362 176.600 -0.171 0.000 1.423 14 K CA 0.584 56.644 56.287 -0.378 0.000 1.010 14 K CB 0.333 32.636 32.500 -0.330 0.000 1.409 14 K HN 0.031 nan 8.250 nan 0.000 0.538 15 T N 1.761 116.256 114.554 -0.099 0.000 2.849 15 T HA -0.016 4.334 4.350 -0.000 0.000 0.270 15 T C 1.637 176.307 174.700 -0.051 0.000 1.066 15 T CA 1.035 63.104 62.100 -0.052 0.000 1.130 15 T CB -0.014 68.845 68.868 -0.015 0.000 0.864 15 T HN 0.063 nan 8.240 nan 0.000 0.481 16 L N -0.156 121.031 121.223 -0.060 0.000 2.168 16 L HA 0.069 4.409 4.340 -0.000 0.000 0.203 16 L C 2.554 179.390 176.870 -0.056 0.000 1.078 16 L CA 0.879 55.694 54.840 -0.042 0.000 0.780 16 L CB -0.353 41.697 42.059 -0.016 0.000 0.939 16 L HN 0.167 nan 8.230 nan 0.000 0.451 17 D N 0.672 121.015 120.400 -0.095 0.000 2.092 17 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 17 D C 2.144 178.405 176.300 -0.065 0.000 0.994 17 D CA 1.646 55.595 54.000 -0.086 0.000 0.828 17 D CB -0.024 40.698 40.800 -0.131 0.000 0.963 17 D HN 0.284 nan 8.370 nan 0.000 0.450 18 A N 0.859 123.635 122.820 -0.073 0.000 1.859 18 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 18 A C 2.353 179.914 177.584 -0.038 0.000 1.198 18 A CA 2.785 54.790 52.037 -0.052 0.000 0.629 18 A CB -1.084 17.885 19.000 -0.052 0.000 0.830 18 A HN 0.272 nan 8.150 nan 0.000 0.446 19 S N -0.224 115.454 115.700 -0.037 0.000 2.378 19 S HA -0.141 4.329 4.470 -0.000 0.000 0.221 19 S C 2.183 176.769 174.600 -0.022 0.000 1.037 19 S CA 2.289 60.473 58.200 -0.027 0.000 1.069 19 S CB -0.787 62.397 63.200 -0.026 0.000 1.006 19 S HN 1.186 nan 8.310 nan 0.000 0.423 20 A N 0.402 123.210 122.820 -0.021 0.000 2.139 20 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 20 A C 2.119 179.694 177.584 -0.015 0.000 1.159 20 A CA 1.900 53.928 52.037 -0.015 0.000 0.662 20 A CB -0.761 18.233 19.000 -0.011 0.000 0.796 20 A HN 0.806 nan 8.150 nan 0.000 0.463 21 Q N -0.705 119.083 119.800 -0.020 0.000 2.354 21 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 21 Q C 1.755 177.746 176.000 -0.015 0.000 0.933 21 Q CA 0.873 56.666 55.803 -0.018 0.000 0.901 21 Q CB 0.039 28.763 28.738 -0.023 0.000 1.007 21 Q HN 0.711 nan 8.270 nan 0.000 0.495 22 K N 0.128 120.518 120.400 -0.016 0.000 2.007 22 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 22 K C 1.708 178.301 176.600 -0.011 0.000 1.047 22 K CA 0.985 57.264 56.287 -0.014 0.000 0.937 22 K CB -0.015 32.476 32.500 -0.015 0.000 0.718 22 K HN 0.119 nan 8.250 nan 0.000 0.438 23 I N 1.105 121.668 120.570 -0.011 0.000 2.800 23 I HA -0.202 3.968 4.170 -0.000 0.000 0.266 23 I C 1.757 177.870 176.117 -0.007 0.000 1.249 23 I CA 1.123 62.418 61.300 -0.009 0.000 1.458 23 I CB -0.251 37.744 38.000 -0.008 0.000 1.093 23 I HN -0.052 nan 8.210 nan 0.000 0.466 24 V N -1.069 118.840 119.914 -0.007 0.000 3.048 24 V HA 0.021 4.141 4.120 -0.000 0.000 0.241 24 V C 2.095 178.185 176.094 -0.006 0.000 1.129 24 V CA 0.583 62.880 62.300 -0.006 0.000 1.128 24 V CB -0.236 31.584 31.823 -0.006 0.000 0.849 24 V HN 0.308 nan 8.190 nan 0.000 0.475 25 E N 1.115 121.310 120.200 -0.007 0.000 2.072 25 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 25 E C 2.287 178.884 176.600 -0.006 0.000 0.985 25 E CA 1.363 57.759 56.400 -0.006 0.000 0.801 25 E CB -0.214 29.482 29.700 -0.008 0.000 0.750 25 E HN 0.567 nan 8.360 nan 0.000 0.452 26 A N 1.747 124.564 122.820 -0.006 0.000 1.841 26 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 26 A C 2.349 179.930 177.584 -0.005 0.000 1.195 26 A CA 1.410 53.444 52.037 -0.006 0.000 0.611 26 A CB -0.707 18.289 19.000 -0.006 0.000 0.835 26 A HN 0.260 nan 8.150 nan 0.000 0.443 27 A N -0.881 121.936 122.820 -0.005 0.000 2.277 27 A HA -0.005 4.315 4.320 -0.000 0.000 0.208 27 A C 1.737 179.319 177.584 -0.003 0.000 1.202 27 A CA 0.690 52.725 52.037 -0.004 0.000 0.762 27 A CB -0.523 18.475 19.000 -0.004 0.000 0.770 27 A HN 0.482 nan 8.150 nan 0.000 0.487 28 R N -0.484 120.014 120.500 -0.003 0.000 2.480 28 R HA 0.194 4.534 4.340 -0.000 0.000 0.277 28 R C -0.077 176.222 176.300 -0.002 0.000 1.008 28 R CA 0.051 56.150 56.100 -0.003 0.000 1.090 28 R CB 0.151 30.450 30.300 -0.003 0.000 1.234 28 R HN 0.412 nan 8.270 nan 0.000 0.549 29 R N -0.850 119.648 120.500 -0.003 0.000 2.617 29 R HA 0.116 4.456 4.340 -0.000 0.000 0.432 29 R C -0.003 176.295 176.300 -0.002 0.000 1.018 29 R CA 0.079 56.177 56.100 -0.002 0.000 1.077 29 R CB 1.049 31.347 30.300 -0.003 0.000 1.394 29 R HN 0.128 nan 8.270 nan 0.000 0.608 30 S N -3.097 112.601 115.700 -0.002 0.000 2.518 30 S HA 0.083 4.553 4.470 -0.000 0.000 0.174 30 S C 0.472 175.071 174.600 -0.002 0.000 0.802 30 S CA -0.133 58.066 58.200 -0.002 0.000 1.700 30 S CB 0.404 63.603 63.200 -0.002 0.000 1.216 30 S HN 0.328 nan 8.310 nan 0.000 0.574 31 G N 0.966 109.765 108.800 -0.002 0.000 3.222 31 G HA2 0.783 4.743 3.960 -0.000 0.000 0.263 31 G HA3 0.783 4.743 3.960 -0.000 0.000 0.263 31 G C 0.808 175.707 174.900 -0.001 0.000 1.312 31 G CA 0.032 45.131 45.100 -0.001 0.000 0.934 31 G HN 0.650 nan 8.290 nan 0.000 0.577 32 A N -1.096 121.723 122.820 -0.001 0.000 1.952 32 A HA 0.101 4.421 4.320 -0.000 0.000 0.206 32 A C 1.669 179.252 177.584 -0.000 0.000 1.213 32 A CA 2.824 54.861 52.037 -0.000 0.000 0.690 32 A CB -0.621 18.379 19.000 0.000 0.000 0.854 32 A HN 0.788 nan 8.150 nan 0.000 0.485 33 Q N -3.055 116.745 119.800 -0.000 0.000 1.560 33 Q HA 0.301 4.641 4.340 -0.000 0.000 0.150 33 Q C -1.117 174.883 176.000 -0.000 0.000 0.740 33 Q CA 0.464 56.267 55.803 -0.000 0.000 0.722 33 Q CB 0.575 29.313 28.738 -0.000 0.000 1.186 33 Q HN 0.805 nan 8.270 nan 0.000 0.354 34 V N 0.869 120.783 119.914 0.000 0.000 3.553 34 V HA -0.240 3.880 4.120 -0.000 0.000 0.508 34 V C 0.459 176.553 176.094 0.001 0.000 0.682 34 V CA 1.226 63.526 62.300 0.000 0.000 2.060 34 V CB -0.631 31.192 31.823 -0.000 0.000 2.485 34 V HN 0.417 nan 8.190 nan 0.000 0.510 35 S N 3.091 118.792 115.700 0.002 0.000 2.840 35 S HA 0.448 4.918 4.470 -0.000 0.000 0.235 35 S C 0.929 175.531 174.600 0.004 0.000 0.968 35 S CA 0.800 59.002 58.200 0.003 0.000 1.026 35 S CB -0.163 63.039 63.200 0.004 0.000 0.788 35 S HN 2.291 nan 8.310 nan 0.000 0.487 36 G N 3.242 112.043 108.800 0.002 0.000 2.881 36 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.681 36 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.681 36 G C -3.034 171.868 174.900 0.003 0.000 1.567 36 G CA -1.132 43.969 45.100 0.002 0.000 1.013 36 G HN 0.228 nan 8.290 nan 0.000 0.580 37 P HA 0.357 nan 4.420 nan 0.000 0.271 37 P C 0.113 177.418 177.300 0.008 0.000 1.233 37 P CA 0.110 63.212 63.100 0.003 0.000 0.764 37 P CB 0.431 32.130 31.700 -0.001 0.000 0.825 38 I N 6.571 127.148 120.570 0.012 0.000 2.359 38 I HA 0.230 4.400 4.170 -0.000 0.000 0.294 38 I C -0.907 175.224 176.117 0.024 0.000 0.987 38 I CA -2.801 58.508 61.300 0.016 0.000 1.225 38 I CB 1.744 39.753 38.000 0.015 0.000 1.366 38 I HN 0.168 nan 8.210 nan 0.000 0.466 39 P HA -0.132 nan 4.420 nan 0.000 0.205 39 P C 0.309 177.641 177.300 0.053 0.000 1.193 39 P CA 0.782 63.908 63.100 0.042 0.000 0.929 39 P CB 0.791 32.515 31.700 0.041 0.000 0.772 40 L N -2.339 118.911 121.223 0.045 0.000 0.607 40 L HA -0.047 4.293 4.340 -0.000 0.000 0.357 40 L C -2.400 174.503 176.870 0.054 0.000 1.004 40 L CA -0.906 53.961 54.840 0.045 0.000 1.222 40 L CB -1.074 41.012 42.059 0.046 0.000 0.163 40 L HN 0.188 nan 8.230 nan 0.000 0.130 41 P HA 0.111 nan 4.420 nan 0.000 0.268 41 P C -0.464 176.857 177.300 0.034 0.000 1.204 41 P CA 0.023 63.143 63.100 0.034 0.000 0.768 41 P CB 0.665 32.376 31.700 0.018 0.000 0.842 42 T N 3.865 118.436 114.554 0.029 0.000 2.889 42 T HA 0.280 4.630 4.350 -0.000 0.000 0.291 42 T C 0.524 175.195 174.700 -0.048 0.000 0.995 42 T CA -0.479 61.611 62.100 -0.016 0.000 1.092 42 T CB 0.620 69.458 68.868 -0.050 0.000 0.954 42 T HN 0.262 nan 8.240 nan 0.000 0.506 43 R N 2.363 122.826 120.500 -0.062 0.000 2.247 43 R HA 0.449 4.789 4.340 -0.000 0.000 0.329 43 R C -0.735 175.510 176.300 -0.091 0.000 1.014 43 R CA -0.451 55.614 56.100 -0.059 0.000 0.907 43 R CB 0.954 31.237 30.300 -0.028 0.000 1.146 43 R HN 0.389 nan 8.270 nan 0.000 0.499 44 V N 4.159 124.011 119.914 -0.103 0.000 2.686 44 V HA 0.360 4.480 4.120 -0.000 0.000 0.295 44 V C 0.522 176.529 176.094 -0.145 0.000 1.057 44 V CA -0.480 61.745 62.300 -0.125 0.000 1.012 44 V CB 1.315 33.068 31.823 -0.117 0.000 1.006 44 V HN 0.607 nan 8.190 nan 0.000 0.477 45 R N 3.713 124.107 120.500 -0.177 0.000 2.435 45 R HA 0.504 4.844 4.340 -0.000 0.000 0.308 45 R C -0.926 175.081 176.300 -0.490 0.000 0.975 45 R CA -0.872 55.041 56.100 -0.312 0.000 0.867 45 R CB 1.744 31.896 30.300 -0.247 0.000 1.171 45 R HN 0.536 nan 8.270 nan 0.000 0.470 46 R N 2.126 122.309 120.500 -0.529 0.000 2.459 46 R HA 0.446 4.786 4.340 -0.000 0.000 0.281 46 R C -0.310 175.534 176.300 -0.759 0.000 1.050 46 R CA -0.360 55.461 56.100 -0.466 0.000 1.055 46 R CB 0.398 30.494 30.300 -0.341 0.000 1.045 46 R HN 0.437 nan 8.270 nan 0.000 0.495 47 F N -0.208 119.773 119.950 0.052 0.000 2.716 47 F HA 0.225 4.752 4.527 0.000 0.000 0.354 47 F C 0.079 175.968 175.800 0.149 0.000 1.168 47 F CA -0.547 57.522 58.000 0.116 0.000 1.045 47 F CB 2.030 41.140 39.000 0.184 0.000 1.311 47 F HN 0.170 nan 8.300 nan 0.000 0.477 48 T N 3.810 118.500 114.554 0.226 0.000 2.767 48 T HA 0.678 5.028 4.350 -0.000 0.000 0.288 48 T C -0.469 174.326 174.700 0.159 0.000 0.963 48 T CA -0.476 61.758 62.100 0.222 0.000 1.019 48 T CB 1.134 70.132 68.868 0.217 0.000 0.923 48 T HN 0.246 nan 8.240 nan 0.000 0.468 49 V N 4.049 124.019 119.914 0.093 0.000 2.760 49 V HA 0.465 4.585 4.120 -0.000 0.000 0.309 49 V C 0.145 176.251 176.094 0.021 0.000 1.077 49 V CA -1.197 61.153 62.300 0.085 0.000 0.910 49 V CB 1.953 33.871 31.823 0.159 0.000 1.008 49 V HN 0.832 nan 8.190 nan 0.000 0.424 50 I N 3.346 123.936 120.570 0.033 0.000 2.752 50 I HA 0.013 4.183 4.170 -0.000 0.000 0.286 50 I C 1.839 177.971 176.117 0.024 0.000 1.180 50 I CA 0.183 61.495 61.300 0.021 0.000 1.404 50 I CB 0.190 38.213 38.000 0.038 0.000 1.389 50 I HN 0.728 nan 8.210 nan 0.000 0.549 51 R N 4.371 124.866 120.500 -0.008 0.000 2.143 51 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 51 R C 1.130 177.444 176.300 0.023 0.000 1.126 51 R CA 1.960 58.055 56.100 -0.009 0.000 0.927 51 R CB -0.416 29.858 30.300 -0.044 0.000 0.860 51 R HN 0.863 nan 8.270 nan 0.000 0.433 52 G N -0.811 108.004 108.800 0.024 0.000 2.531 52 G HA2 0.477 4.437 3.960 -0.000 0.000 0.313 52 G HA3 0.477 4.437 3.960 -0.000 0.000 0.313 52 G C -2.413 172.553 174.900 0.110 0.000 1.238 52 G CA -1.189 43.943 45.100 0.053 0.000 0.994 52 G HN 0.127 nan 8.290 nan 0.000 0.493 53 P HA 0.318 nan 4.420 nan 0.000 0.282 53 P C -0.241 177.225 177.300 0.275 0.000 1.287 53 P CA -0.549 62.651 63.100 0.167 0.000 0.792 53 P CB 0.638 32.426 31.700 0.147 0.000 1.163 54 F N 0.555 120.542 119.950 0.063 0.000 1.948 54 F HA -0.319 4.208 4.527 0.000 0.000 0.214 54 F C 1.362 177.182 175.800 0.034 0.000 1.018 54 F CA 1.815 59.841 58.000 0.043 0.000 0.779 54 F CB -0.589 38.432 39.000 0.035 0.000 1.126 54 F HN 0.808 nan 8.300 nan 0.000 0.743 55 K N 3.745 123.905 120.400 -0.401 0.000 1.903 55 K HA -0.337 3.983 4.320 -0.000 0.000 0.489 55 K C 0.099 176.643 176.600 -0.093 0.000 1.748 55 K CA 1.041 57.121 56.287 -0.346 0.000 0.898 55 K CB -0.801 31.403 32.500 -0.493 0.000 1.381 55 K HN 1.322 nan 8.250 nan 0.000 0.745 56 H N -0.908 118.139 119.070 -0.038 0.000 2.941 56 H HA -0.115 4.441 4.556 -0.000 0.000 0.279 56 H C 1.390 176.701 175.328 -0.029 0.000 1.247 56 H CA 1.686 57.726 56.048 -0.014 0.000 1.129 56 H CB -1.819 27.950 29.762 0.012 0.000 1.313 56 H HN 0.702 nan 8.280 nan 0.000 0.384 57 K N 0.396 120.807 120.400 0.018 0.000 2.277 57 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 57 K C 0.838 177.442 176.600 0.008 0.000 1.044 57 K CA 2.444 58.731 56.287 -0.001 0.000 0.932 57 K CB -0.036 32.446 32.500 -0.028 0.000 0.726 57 K HN 0.316 nan 8.250 nan 0.000 0.473 58 D N 0.348 120.760 120.400 0.020 0.000 2.339 58 D HA 0.064 4.704 4.640 -0.000 0.000 0.217 58 D C 0.921 177.211 176.300 -0.017 0.000 1.050 58 D CA 0.265 54.264 54.000 -0.002 0.000 0.856 58 D CB 0.358 41.159 40.800 0.001 0.000 0.922 58 D HN 0.280 nan 8.370 nan 0.000 0.518 59 S N 1.039 116.740 115.700 0.002 0.000 2.482 59 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 59 S C 0.369 174.921 174.600 -0.079 0.000 1.048 59 S CA 0.841 59.023 58.200 -0.030 0.000 1.158 59 S CB -0.023 63.173 63.200 -0.007 0.000 1.130 59 S HN 0.221 nan 8.310 nan 0.000 0.413 60 R N 1.403 121.852 120.500 -0.085 0.000 1.602 60 R HA -0.096 4.244 4.340 -0.000 0.000 0.389 60 R C -0.683 175.465 176.300 -0.252 0.000 1.286 60 R CA 0.594 56.599 56.100 -0.158 0.000 1.170 60 R CB -1.152 29.031 30.300 -0.195 0.000 3.387 60 R HN 0.682 nan 8.270 nan 0.000 0.484 61 E N 2.655 122.689 120.200 -0.276 0.000 2.234 61 E HA 0.314 4.664 4.350 -0.000 0.000 0.266 61 E C -0.929 175.370 176.600 -0.501 0.000 0.877 61 E CA -0.771 55.383 56.400 -0.410 0.000 0.758 61 E CB 1.008 30.453 29.700 -0.424 0.000 1.170 61 E HN 0.625 nan 8.360 nan 0.000 0.415 62 H N 3.717 122.512 119.070 -0.459 0.000 2.527 62 H HA 0.320 4.876 4.556 0.000 0.000 0.321 62 H C -0.933 174.142 175.328 -0.422 0.000 1.087 62 H CA -0.471 55.367 56.048 -0.349 0.000 1.337 62 H CB 0.813 30.477 29.762 -0.162 0.000 1.440 62 H HN 0.332 nan 8.280 nan 0.000 0.490 63 F N 2.215 122.288 119.950 0.204 0.000 2.539 63 F HA 0.217 4.744 4.527 -0.000 0.000 0.318 63 F C -0.313 175.591 175.800 0.173 0.000 1.135 63 F CA -1.052 57.052 58.000 0.174 0.000 0.915 63 F CB 1.951 41.074 39.000 0.204 0.000 1.176 63 F HN 0.594 nan 8.300 nan 0.000 0.440 64 E N 2.511 122.888 120.200 0.295 0.000 2.378 64 E HA 0.714 5.064 4.350 -0.000 0.000 0.265 64 E C -1.627 175.042 176.600 0.115 0.000 0.932 64 E CA -1.076 55.402 56.400 0.130 0.000 0.795 64 E CB 2.814 32.511 29.700 -0.006 0.000 1.296 64 E HN 0.605 nan 8.360 nan 0.000 0.438 65 L N 1.575 122.810 121.223 0.020 0.000 2.492 65 L HA 0.430 4.770 4.340 -0.000 0.000 0.258 65 L C -1.092 175.662 176.870 -0.195 0.000 1.028 65 L CA -0.737 54.037 54.840 -0.109 0.000 0.900 65 L CB 0.628 42.651 42.059 -0.061 0.000 1.191 65 L HN 0.660 nan 8.230 nan 0.000 0.459 66 R N 1.720 122.099 120.500 -0.202 0.000 2.242 66 R HA 0.302 4.642 4.340 -0.000 0.000 0.334 66 R C -0.684 175.409 176.300 -0.345 0.000 1.071 66 R CA -0.425 55.515 56.100 -0.266 0.000 0.922 66 R CB 0.274 30.410 30.300 -0.274 0.000 1.023 66 R HN 0.319 nan 8.270 nan 0.000 0.458 67 T N 4.787 119.213 114.554 -0.214 0.000 2.747 67 T HA 0.137 4.487 4.350 -0.000 0.000 0.301 67 T C -0.009 174.642 174.700 -0.081 0.000 0.952 67 T CA -0.455 61.645 62.100 0.001 0.000 0.983 67 T CB -0.018 68.920 68.868 0.116 0.000 0.930 67 T HN 0.437 nan 8.240 nan 0.000 0.494 68 H N 3.086 122.256 119.070 0.166 0.000 2.581 68 H HA 0.409 4.965 4.556 -0.000 0.000 0.369 68 H C 0.314 175.695 175.328 0.088 0.000 1.351 68 H CA -0.363 55.753 56.048 0.114 0.000 1.434 68 H CB 0.809 30.645 29.762 0.123 0.000 1.558 68 H HN 0.477 nan 8.280 nan 0.000 0.608 69 N N 0.622 119.445 118.700 0.206 0.000 2.525 69 N HA 0.369 5.109 4.740 -0.000 0.000 0.270 69 N C -0.725 174.840 175.510 0.091 0.000 1.321 69 N CA -0.724 52.397 53.050 0.117 0.000 0.797 69 N CB 2.710 41.245 38.487 0.081 0.000 1.529 69 N HN 0.370 nan 8.380 nan 0.000 0.491 70 R N 0.929 121.464 120.500 0.058 0.000 2.604 70 R HA 0.355 4.695 4.340 -0.000 0.000 0.270 70 R C -0.007 176.309 176.300 0.027 0.000 1.052 70 R CA -0.612 55.511 56.100 0.038 0.000 0.902 70 R CB 1.568 31.884 30.300 0.028 0.000 1.233 70 R HN 0.454 nan 8.270 nan 0.000 0.455 71 L N 1.309 122.545 121.223 0.021 0.000 2.670 71 L HA 0.214 4.554 4.340 -0.000 0.000 0.177 71 L C 1.057 177.933 176.870 0.010 0.000 1.181 71 L CA 1.211 56.061 54.840 0.016 0.000 0.856 71 L CB -0.351 41.717 42.059 0.016 0.000 1.205 71 L HN 0.505 nan 8.230 nan 0.000 0.506 72 V N -0.573 119.346 119.914 0.009 0.000 0.670 72 V HA -0.372 3.748 4.120 -0.000 0.000 0.092 72 V C -0.160 175.937 176.094 0.005 0.000 1.088 72 V CA 1.537 63.840 62.300 0.006 0.000 3.165 72 V CB -1.427 30.398 31.823 0.003 0.000 0.357 72 V HN 0.677 nan 8.190 nan 0.000 0.335 73 D N 0.270 120.672 120.400 0.004 0.000 9.936 73 D HA -0.072 4.568 4.640 -0.000 0.000 0.297 73 D C -0.859 175.443 176.300 0.002 0.000 2.809 73 D CA 1.390 55.392 54.000 0.003 0.000 2.577 73 D CB -0.382 40.420 40.800 0.004 0.000 1.078 73 D HN 1.077 nan 8.370 nan 0.000 0.807 74 I N 0.832 121.403 120.570 0.001 0.000 2.447 74 I HA 0.535 4.705 4.170 -0.000 0.000 0.287 74 I C 0.328 176.445 176.117 0.001 0.000 1.023 74 I CA -1.060 60.241 61.300 0.001 0.000 1.083 74 I CB 1.563 39.563 38.000 -0.000 0.000 1.245 74 I HN 0.211 nan 8.210 nan 0.000 0.434 75 I N 5.094 125.665 120.570 0.001 0.000 2.664 75 I HA 0.344 4.514 4.170 -0.000 0.000 0.308 75 I C -0.038 176.080 176.117 0.000 0.000 0.984 75 I CA -0.630 60.671 61.300 0.001 0.000 1.213 75 I CB 0.905 38.905 38.000 0.001 0.000 1.379 75 I HN 0.726 nan 8.210 nan 0.000 0.501 76 N N 2.198 120.898 118.700 0.000 0.000 2.688 76 N HA -0.091 4.649 4.740 -0.000 0.000 0.261 76 N C -2.492 173.018 175.510 -0.000 0.000 1.116 76 N CA -0.041 53.008 53.050 -0.000 0.000 0.689 76 N CB -1.356 37.131 38.487 -0.000 0.000 0.882 76 N HN 0.367 nan 8.380 nan 0.000 0.554 77 P HA 0.157 nan 4.420 nan 0.000 0.271 77 P C -0.459 176.840 177.300 -0.001 0.000 1.216 77 P CA 0.113 63.212 63.100 -0.001 0.000 0.771 77 P CB 0.736 32.435 31.700 -0.001 0.000 0.864 78 N N 3.843 122.543 118.700 -0.001 0.000 2.725 78 N HA 0.084 4.824 4.740 -0.000 0.000 0.248 78 N C 0.854 176.363 175.510 -0.002 0.000 1.402 78 N CA -0.518 52.531 53.050 -0.001 0.000 0.766 78 N CB 0.927 39.413 38.487 -0.001 0.000 1.223 78 N HN 0.327 nan 8.380 nan 0.000 0.515 79 R N 0.679 121.178 120.500 -0.002 0.000 1.371 79 R HA -0.325 4.015 4.340 -0.000 0.000 0.057 79 R C 1.628 177.926 176.300 -0.002 0.000 0.951 79 R CA 2.343 58.441 56.100 -0.002 0.000 0.463 79 R CB -1.056 29.243 30.300 -0.002 0.000 0.568 79 R HN 0.387 nan 8.270 nan 0.000 0.270 80 K N 0.770 121.168 120.400 -0.002 0.000 2.281 80 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 80 K C 1.759 178.357 176.600 -0.003 0.000 1.046 80 K CA 2.303 58.589 56.287 -0.002 0.000 0.938 80 K CB -0.238 32.261 32.500 -0.002 0.000 0.737 80 K HN 0.523 nan 8.250 nan 0.000 0.458 81 T N 0.415 114.968 114.554 -0.003 0.000 2.732 81 T HA 0.004 4.354 4.350 -0.000 0.000 0.261 81 T C 1.484 176.182 174.700 -0.003 0.000 1.040 81 T CA 1.321 63.420 62.100 -0.003 0.000 1.145 81 T CB -0.180 68.686 68.868 -0.002 0.000 0.866 81 T HN 0.162 nan 8.240 nan 0.000 0.427 82 I N 1.325 121.894 120.570 -0.003 0.000 3.620 82 I HA 0.102 4.272 4.170 -0.000 0.000 0.305 82 I C 2.047 178.162 176.117 -0.004 0.000 1.243 82 I CA 0.683 61.981 61.300 -0.003 0.000 1.196 82 I CB -0.368 37.630 38.000 -0.003 0.000 1.004 82 I HN 0.315 nan 8.210 nan 0.000 0.487 83 E N 0.563 120.760 120.200 -0.004 0.000 2.378 83 E HA -0.047 4.303 4.350 -0.000 0.000 0.200 83 E C 1.970 178.567 176.600 -0.004 0.000 0.882 83 E CA 0.131 56.529 56.400 -0.004 0.000 1.061 83 E CB 0.187 29.885 29.700 -0.003 0.000 1.049 83 E HN 0.376 nan 8.360 nan 0.000 0.494 84 Q N 0.772 120.570 119.800 -0.004 0.000 1.993 84 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 84 Q C 2.348 178.345 176.000 -0.006 0.000 0.984 84 Q CA 1.596 57.396 55.803 -0.005 0.000 0.837 84 Q CB -0.105 28.630 28.738 -0.005 0.000 0.902 84 Q HN 0.293 nan 8.270 nan 0.000 0.423 85 L N -0.131 121.088 121.223 -0.006 0.000 1.921 85 L HA -0.255 4.085 4.340 -0.000 0.000 0.219 85 L C 2.411 179.277 176.870 -0.007 0.000 1.081 85 L CA 0.932 55.768 54.840 -0.006 0.000 0.771 85 L CB -0.720 41.336 42.059 -0.006 0.000 0.888 85 L HN 0.322 nan 8.230 nan 0.000 0.433 86 M N -0.026 119.570 119.600 -0.006 0.000 3.085 86 M HA -0.324 4.156 4.480 -0.000 0.000 0.272 86 M C 0.810 177.106 176.300 -0.007 0.000 0.825 86 M CA 2.470 57.766 55.300 -0.006 0.000 0.945 86 M CB -1.248 31.349 32.600 -0.005 0.000 1.513 86 M HN 0.337 nan 8.290 nan 0.000 0.507 87 T N 0.425 114.975 114.554 -0.007 0.000 3.504 87 T HA 0.586 4.936 4.350 -0.000 0.000 0.286 87 T C -0.138 174.558 174.700 -0.008 0.000 1.530 87 T CA -0.301 61.794 62.100 -0.007 0.000 1.652 87 T CB -0.055 68.809 68.868 -0.007 0.000 0.895 87 T HN 0.373 nan 8.240 nan 0.000 0.674 88 L N 2.241 123.459 121.223 -0.008 0.000 3.035 88 L HA 0.240 4.580 4.340 -0.000 0.000 0.338 88 L C -0.027 176.836 176.870 -0.010 0.000 1.292 88 L CA -0.550 54.285 54.840 -0.009 0.000 0.764 88 L CB 0.444 42.498 42.059 -0.008 0.000 1.187 88 L HN 0.474 nan 8.230 nan 0.000 0.574 89 D N -0.545 119.848 120.400 -0.012 0.000 2.529 89 D HA 0.505 5.145 4.640 -0.000 0.000 0.273 89 D C 0.597 176.888 176.300 -0.014 0.000 1.197 89 D CA -0.424 53.568 54.000 -0.014 0.000 1.070 89 D CB 2.439 43.230 40.800 -0.015 0.000 1.134 89 D HN 0.033 nan 8.370 nan 0.000 0.590 90 L N -2.152 119.061 121.223 -0.017 0.000 1.906 90 L HA 0.124 4.464 4.340 -0.000 0.000 0.169 90 L C -1.730 175.128 176.870 -0.019 0.000 1.261 90 L CA -0.629 54.201 54.840 -0.017 0.000 1.110 90 L CB -0.871 41.178 42.059 -0.016 0.000 2.318 90 L HN 0.333 nan 8.230 nan 0.000 0.489 91 P HA -0.039 nan 4.420 nan 0.000 0.268 91 P C -0.203 177.081 177.300 -0.028 0.000 1.189 91 P CA 0.667 63.752 63.100 -0.025 0.000 0.771 91 P CB 1.027 32.709 31.700 -0.029 0.000 0.822 92 T N 0.295 114.832 114.554 -0.028 0.000 3.071 92 T HA 0.111 4.461 4.350 -0.000 0.000 0.239 92 T C 1.764 176.434 174.700 -0.051 0.000 0.997 92 T CA 0.921 63.001 62.100 -0.033 0.000 1.134 92 T CB -0.507 68.347 68.868 -0.023 0.000 0.928 92 T HN 0.599 nan 8.240 nan 0.000 0.453 93 G N 1.605 110.376 108.800 -0.048 0.000 2.776 93 G HA2 0.226 4.186 3.960 -0.000 0.000 0.209 93 G HA3 0.226 4.186 3.960 -0.000 0.000 0.209 93 G C 0.433 175.260 174.900 -0.122 0.000 1.145 93 G CA 0.159 45.211 45.100 -0.081 0.000 0.791 93 G HN 0.351 nan 8.290 nan 0.000 0.530 94 V N -0.015 119.848 119.914 -0.085 0.000 2.716 94 V HA 0.500 4.620 4.120 -0.000 0.000 0.304 94 V C -0.169 175.872 176.094 -0.088 0.000 1.053 94 V CA -0.812 61.441 62.300 -0.079 0.000 0.984 94 V CB 2.020 33.815 31.823 -0.046 0.000 1.021 94 V HN 0.195 nan 8.190 nan 0.000 0.467 95 E N 3.379 123.529 120.200 -0.082 0.000 2.528 95 E HA 0.335 4.685 4.350 -0.000 0.000 0.277 95 E C -1.045 175.529 176.600 -0.044 0.000 0.980 95 E CA -0.323 56.035 56.400 -0.071 0.000 0.796 95 E CB 1.202 30.843 29.700 -0.099 0.000 1.427 95 E HN 0.619 nan 8.360 nan 0.000 0.394 96 I N 1.492 122.043 120.570 -0.031 0.000 3.138 96 I HA 0.227 4.397 4.170 -0.000 0.000 0.288 96 I C 0.503 176.612 176.117 -0.014 0.000 1.148 96 I CA -0.025 61.264 61.300 -0.018 0.000 1.315 96 I CB 0.497 38.488 38.000 -0.015 0.000 1.426 96 I HN 0.275 nan 8.210 nan 0.000 0.615 97 E N 3.630 123.825 120.200 -0.007 0.000 2.349 97 E HA 0.496 4.846 4.350 -0.000 0.000 0.290 97 E C -1.305 175.294 176.600 -0.002 0.000 0.901 97 E CA -0.310 56.088 56.400 -0.004 0.000 0.800 97 E CB 2.061 31.760 29.700 -0.002 0.000 1.303 97 E HN 0.421 nan 8.360 nan 0.000 0.397 98 I N 1.526 122.095 120.570 -0.002 0.000 2.740 98 I HA 0.473 4.643 4.170 -0.000 0.000 0.303 98 I C 0.167 176.284 176.117 -0.000 0.000 1.044 98 I CA -0.767 60.532 61.300 -0.001 0.000 1.064 98 I CB 1.877 39.876 38.000 -0.002 0.000 1.249 98 I HN 0.144 nan 8.210 nan 0.000 0.433 99 K N 4.350 124.751 120.400 0.001 0.000 3.200 99 K HA 0.333 4.653 4.320 -0.000 0.000 0.179 99 K C -0.020 176.581 176.600 0.001 0.000 1.153 99 K CA -0.199 56.089 56.287 0.001 0.000 0.836 99 K CB 1.298 33.799 32.500 0.002 0.000 1.051 99 K HN 0.913 nan 8.250 nan 0.000 0.594 100 T N 0.000 114.554 114.554 0.001 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.100 62.100 0.001 0.000 1.349 100 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658