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 2qbi_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.026 0.000 1.274 1 A CA 0.000 51.916 52.037 -0.202 0.000 0.836 1 A CB 0.000 18.615 19.000 -0.642 0.000 0.831 2 A N 0.528 123.429 122.820 0.135 0.000 2.483 2 A HA 0.509 4.829 4.320 -0.000 0.000 0.238 2 A C 1.031 178.748 177.584 0.220 0.000 1.070 2 A CA 0.419 52.530 52.037 0.125 0.000 0.770 2 A CB 0.269 19.307 19.000 0.064 0.000 1.008 2 A HN 0.447 nan 8.150 nan 0.000 0.497 3 K N 0.449 120.925 120.400 0.127 0.000 2.352 3 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 3 K C -0.438 176.142 176.600 -0.033 0.000 1.038 3 K CA 0.509 56.831 56.287 0.057 0.000 1.023 3 K CB 0.322 32.855 32.500 0.056 0.000 0.840 3 K HN 0.609 nan 8.250 nan 0.000 0.519 4 I N 2.481 123.047 120.570 -0.007 0.000 2.563 4 I HA 0.210 4.380 4.170 -0.000 0.000 0.276 4 I C 0.279 176.392 176.117 -0.006 0.000 1.074 4 I CA -0.548 60.742 61.300 -0.016 0.000 1.124 4 I CB 0.782 38.780 38.000 -0.004 0.000 1.225 4 I HN -0.040 nan 8.210 nan 0.000 0.482 5 R N 2.189 122.681 120.500 -0.014 0.000 3.255 5 R HA 0.072 4.412 4.340 -0.000 0.000 0.268 5 R C 1.324 177.625 176.300 0.001 0.000 1.121 5 R CA -0.108 55.988 56.100 -0.005 0.000 1.133 5 R CB 0.462 30.754 30.300 -0.013 0.000 1.038 5 R HN 0.456 nan 8.270 nan 0.000 0.523 6 R N 1.004 121.505 120.500 0.002 0.000 2.247 6 R HA -0.131 4.209 4.340 -0.000 0.000 0.179 6 R C -0.240 176.064 176.300 0.006 0.000 0.910 6 R CA 1.913 58.016 56.100 0.004 0.000 1.095 6 R CB -0.899 29.403 30.300 0.003 0.000 0.663 6 R HN 0.642 nan 8.270 nan 0.000 0.538 7 D N 1.199 121.603 120.400 0.008 0.000 2.416 7 D HA 0.183 4.823 4.640 -0.000 0.000 0.240 7 D C -0.903 175.409 176.300 0.019 0.000 1.250 7 D CA 0.070 54.077 54.000 0.011 0.000 0.967 7 D CB 0.458 41.264 40.800 0.010 0.000 1.059 7 D HN 0.199 nan 8.370 nan 0.000 0.512 8 D N 0.514 120.929 120.400 0.024 0.000 2.553 8 D HA 0.334 4.974 4.640 -0.000 0.000 0.249 8 D C -0.387 175.946 176.300 0.054 0.000 1.062 8 D CA -0.750 53.276 54.000 0.043 0.000 1.085 8 D CB 0.874 41.697 40.800 0.039 0.000 1.350 8 D HN 0.072 nan 8.370 nan 0.000 0.575 9 E N 0.913 121.169 120.200 0.093 0.000 2.167 9 E HA 0.385 4.735 4.350 -0.000 0.000 0.247 9 E C -0.981 175.703 176.600 0.141 0.000 0.961 9 E CA -0.623 55.842 56.400 0.108 0.000 0.797 9 E CB 0.187 29.985 29.700 0.163 0.000 1.182 9 E HN 0.292 nan 8.360 nan 0.000 0.437 10 V N 1.811 121.769 119.914 0.074 0.000 2.863 10 V HA 0.351 4.471 4.120 -0.000 0.000 0.307 10 V C 0.979 177.095 176.094 0.036 0.000 1.061 10 V CA -0.659 61.688 62.300 0.078 0.000 1.024 10 V CB 1.496 33.343 31.823 0.041 0.000 1.049 10 V HN 0.584 nan 8.190 nan 0.000 0.471 11 I N 0.925 121.538 120.570 0.072 0.000 3.445 11 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 11 I C 0.463 176.584 176.117 0.005 0.000 1.198 11 I CA 0.773 62.086 61.300 0.023 0.000 1.417 11 I CB 1.123 39.225 38.000 0.170 0.000 1.205 11 I HN 0.688 nan 8.210 nan 0.000 0.448 12 V N 2.977 122.908 119.914 0.029 0.000 3.457 12 V HA -0.241 3.879 4.120 -0.000 0.000 0.472 12 V C -0.157 175.949 176.094 0.021 0.000 0.682 12 V CA 0.305 62.615 62.300 0.017 0.000 1.992 12 V CB -1.512 30.310 31.823 -0.002 0.000 2.437 12 V HN 0.361 nan 8.190 nan 0.000 0.499 13 L N 3.037 124.276 121.223 0.027 0.000 3.034 13 L HA 0.672 5.012 4.340 -0.000 0.000 0.245 13 L C 0.543 177.424 176.870 0.018 0.000 1.295 13 L CA 0.670 55.526 54.840 0.027 0.000 1.068 13 L CB 0.585 42.665 42.059 0.035 0.000 1.426 13 L HN 0.659 nan 8.230 nan 0.000 0.531 14 T N -0.911 113.651 114.554 0.013 0.000 2.870 14 T HA 0.781 5.131 4.350 -0.000 0.000 0.277 14 T C 0.707 175.411 174.700 0.006 0.000 1.000 14 T CA 0.050 62.156 62.100 0.009 0.000 0.982 14 T CB 1.174 70.046 68.868 0.007 0.000 1.249 14 T HN 0.401 nan 8.240 nan 0.000 0.589 15 G N 0.570 109.373 108.800 0.005 0.000 2.683 15 G HA2 0.396 4.356 3.960 -0.000 0.000 0.260 15 G HA3 0.396 4.356 3.960 -0.000 0.000 0.260 15 G C 0.305 175.206 174.900 0.001 0.000 1.238 15 G CA -0.060 45.042 45.100 0.004 0.000 0.934 15 G HN 0.820 nan 8.290 nan 0.000 0.534 16 K N -0.994 119.406 120.400 0.001 0.000 8.640 16 K HA -0.210 4.110 4.320 -0.000 0.000 0.409 16 K C 0.503 177.101 176.600 -0.004 0.000 0.538 16 K CA 2.256 58.542 56.287 -0.001 0.000 1.437 16 K CB -1.485 31.014 32.500 -0.002 0.000 0.799 16 K HN 0.601 nan 8.250 nan 0.000 1.060 17 D N 2.407 122.803 120.400 -0.006 0.000 2.631 17 D HA 0.127 4.767 4.640 -0.000 0.000 0.227 17 D C 1.068 177.363 176.300 -0.009 0.000 1.146 17 D CA -0.031 53.963 54.000 -0.010 0.000 1.009 17 D CB 0.801 41.593 40.800 -0.014 0.000 1.057 17 D HN 0.153 nan 8.370 nan 0.000 0.509 18 K N 0.939 121.336 120.400 -0.005 0.000 1.992 18 K HA 0.038 4.358 4.320 -0.000 0.000 0.207 18 K C 0.970 177.568 176.600 -0.004 0.000 1.021 18 K CA 0.215 56.502 56.287 -0.000 0.000 1.018 18 K CB -0.623 31.880 32.500 0.004 0.000 1.129 18 K HN 0.366 nan 8.250 nan 0.000 0.471 19 G N 2.448 111.247 108.800 -0.001 0.000 2.209 19 G HA2 0.057 4.017 3.960 -0.000 0.000 0.271 19 G HA3 0.057 4.017 3.960 -0.000 0.000 0.271 19 G C -0.011 174.867 174.900 -0.036 0.000 1.111 19 G CA 0.418 45.515 45.100 -0.006 0.000 1.092 19 G HN 0.325 nan 8.290 nan 0.000 0.416 20 K N 1.084 121.447 120.400 -0.061 0.000 2.128 20 K HA 0.716 5.036 4.320 -0.000 0.000 0.254 20 K C -0.108 176.392 176.600 -0.166 0.000 0.872 20 K CA -0.769 55.460 56.287 -0.097 0.000 0.733 20 K CB 1.370 33.832 32.500 -0.063 0.000 1.521 20 K HN 0.457 nan 8.250 nan 0.000 0.406 21 R N -1.213 119.192 120.500 -0.158 0.000 2.728 21 R HA 0.624 4.964 4.340 -0.000 0.000 0.274 21 R C -1.519 174.713 176.300 -0.112 0.000 1.032 21 R CA -0.522 55.464 56.100 -0.191 0.000 0.866 21 R CB 2.056 32.141 30.300 -0.359 0.000 1.263 21 R HN 0.807 nan 8.270 nan 0.000 0.475 22 G N 1.422 110.173 108.800 -0.081 0.000 2.358 22 G HA2 0.174 4.134 3.960 -0.000 0.000 0.301 22 G HA3 0.174 4.134 3.960 -0.000 0.000 0.301 22 G C -1.955 172.933 174.900 -0.019 0.000 1.539 22 G CA -1.060 44.012 45.100 -0.046 0.000 0.893 22 G HN 0.214 nan 8.290 nan 0.000 0.636 23 K N 0.674 121.067 120.400 -0.011 0.000 2.338 23 K HA 0.443 4.763 4.320 -0.000 0.000 0.290 23 K C 0.540 177.141 176.600 0.001 0.000 1.069 23 K CA -0.396 55.892 56.287 0.002 0.000 0.941 23 K CB 1.437 33.938 32.500 0.003 0.000 1.023 23 K HN 0.366 nan 8.250 nan 0.000 0.477 24 V N 5.630 125.548 119.914 0.006 0.000 2.459 24 V HA -0.125 3.995 4.120 -0.000 0.000 0.255 24 V C 1.343 177.439 176.094 0.003 0.000 1.015 24 V CA 0.523 62.825 62.300 0.004 0.000 1.163 24 V CB -0.683 31.145 31.823 0.008 0.000 1.109 24 V HN 0.724 nan 8.190 nan 0.000 0.473 25 K N 2.884 123.284 120.400 -0.000 0.000 2.089 25 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 25 K C 0.856 177.456 176.600 0.000 0.000 1.048 25 K CA 1.888 58.174 56.287 -0.001 0.000 0.926 25 K CB -0.015 32.483 32.500 -0.003 0.000 0.714 25 K HN 0.754 nan 8.250 nan 0.000 0.448 26 N N -1.268 117.433 118.700 0.000 0.000 2.635 26 N HA 0.048 4.788 4.740 -0.000 0.000 0.260 26 N C -2.016 173.495 175.510 0.001 0.000 1.078 26 N CA -0.508 52.542 53.050 0.001 0.000 1.012 26 N CB 1.702 40.189 38.487 0.000 0.000 1.677 26 N HN -0.129 nan 8.380 nan 0.000 0.514 27 V N 4.535 124.451 119.914 0.002 0.000 2.439 27 V HA 0.594 4.714 4.120 -0.000 0.000 0.282 27 V C -0.610 175.485 176.094 0.001 0.000 1.039 27 V CA -0.454 61.848 62.300 0.002 0.000 0.913 27 V CB 0.637 32.462 31.823 0.003 0.000 0.983 27 V HN 0.679 nan 8.190 nan 0.000 0.460 28 L N 5.898 127.121 121.223 0.001 0.000 2.325 28 L HA 0.396 4.736 4.340 -0.000 0.000 0.279 28 L C 1.625 178.495 176.870 -0.000 0.000 1.054 28 L CA -0.053 54.787 54.840 0.000 0.000 0.804 28 L CB 2.047 44.106 42.059 0.000 0.000 1.200 28 L HN 0.909 nan 8.230 nan 0.000 0.436 29 S N -0.716 114.983 115.700 -0.001 0.000 2.465 29 S HA -0.206 4.264 4.470 -0.000 0.000 0.241 29 S C 1.923 176.522 174.600 -0.002 0.000 1.000 29 S CA 1.097 59.296 58.200 -0.002 0.000 0.964 29 S CB -0.389 62.810 63.200 -0.003 0.000 0.763 29 S HN 0.830 nan 8.310 nan 0.000 0.512 30 S N 1.441 117.140 115.700 -0.002 0.000 2.419 30 S HA 0.189 4.659 4.470 -0.000 0.000 0.233 30 S C 1.758 176.357 174.600 -0.001 0.000 1.016 30 S CA 1.429 59.628 58.200 -0.001 0.000 0.974 30 S CB -0.870 62.330 63.200 -0.001 0.000 0.786 30 S HN 1.552 nan 8.310 nan 0.000 0.492 31 G N 0.087 108.887 108.800 -0.001 0.000 2.231 31 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.206 31 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.206 31 G C -0.167 174.734 174.900 0.001 0.000 0.996 31 G CA -0.073 45.026 45.100 -0.001 0.000 0.645 31 G HN 0.641 nan 8.290 nan 0.000 0.498 32 K N 0.639 121.039 120.400 0.001 0.000 2.123 32 K HA 0.733 5.053 4.320 -0.000 0.000 0.259 32 K C 0.300 176.900 176.600 0.001 0.000 0.960 32 K CA -0.426 55.862 56.287 0.001 0.000 0.872 32 K CB 2.913 35.414 32.500 0.001 0.000 1.079 32 K HN 0.618 nan 8.250 nan 0.000 0.440 33 V N -0.999 118.916 119.914 0.002 0.000 3.103 33 V HA 0.649 4.769 4.120 -0.000 0.000 0.318 33 V C -0.597 175.497 176.094 0.001 0.000 1.114 33 V CA -1.035 61.266 62.300 0.002 0.000 1.020 33 V CB 1.281 33.106 31.823 0.003 0.000 1.085 33 V HN 0.668 nan 8.190 nan 0.000 0.446 34 I N 1.970 122.540 120.570 -0.000 0.000 2.464 34 I HA 0.490 4.660 4.170 -0.000 0.000 0.277 34 I C -0.336 175.779 176.117 -0.003 0.000 1.040 34 I CA -0.678 60.621 61.300 -0.002 0.000 1.153 34 I CB 1.378 39.376 38.000 -0.002 0.000 1.274 34 I HN 0.417 nan 8.210 nan 0.000 0.469 35 V N 4.008 123.919 119.914 -0.005 0.000 2.732 35 V HA 0.129 4.249 4.120 -0.000 0.000 0.297 35 V C 0.667 176.755 176.094 -0.011 0.000 1.060 35 V CA -0.613 61.683 62.300 -0.007 0.000 1.038 35 V CB 1.442 33.259 31.823 -0.010 0.000 1.003 35 V HN 0.770 nan 8.190 nan 0.000 0.481 36 E N 2.717 122.909 120.200 -0.013 0.000 2.415 36 E HA 0.307 4.657 4.350 -0.000 0.000 0.260 36 E C 1.030 177.618 176.600 -0.019 0.000 1.016 36 E CA 0.652 57.043 56.400 -0.015 0.000 0.924 36 E CB 0.137 29.829 29.700 -0.014 0.000 0.961 36 E HN 1.099 nan 8.360 nan 0.000 0.459 37 G N 4.641 113.430 108.800 -0.018 0.000 2.393 37 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.299 37 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.299 37 G C 0.300 175.186 174.900 -0.023 0.000 0.990 37 G CA 0.628 45.715 45.100 -0.020 0.000 1.118 37 G HN 0.598 nan 8.290 nan 0.000 0.513 38 I N -1.076 119.482 120.570 -0.020 0.000 3.565 38 I HA 0.337 4.507 4.170 -0.000 0.000 0.287 38 I C 0.907 177.015 176.117 -0.016 0.000 1.193 38 I CA 0.201 61.489 61.300 -0.020 0.000 1.402 38 I CB 0.478 38.467 38.000 -0.018 0.000 1.284 38 I HN 0.168 nan 8.210 nan 0.000 0.454 39 N N 0.945 119.637 118.700 -0.013 0.000 2.723 39 N HA 0.284 5.024 4.740 -0.000 0.000 0.290 39 N C -0.904 174.599 175.510 -0.011 0.000 1.882 39 N CA -0.317 52.726 53.050 -0.010 0.000 0.851 39 N CB 0.093 38.576 38.487 -0.007 0.000 1.234 39 N HN -0.009 nan 8.380 nan 0.000 0.491 40 L N -0.249 120.966 121.223 -0.014 0.000 2.461 40 L HA 0.255 4.595 4.340 -0.000 0.000 0.259 40 L C 1.424 178.285 176.870 -0.016 0.000 1.248 40 L CA 0.151 54.980 54.840 -0.017 0.000 0.823 40 L CB 0.193 42.240 42.059 -0.020 0.000 1.111 40 L HN 0.178 nan 8.230 nan 0.000 0.516 41 V N -2.306 117.594 119.914 -0.022 0.000 6.469 41 V HA 0.709 4.829 4.120 -0.000 0.000 0.292 41 V C -0.360 175.708 176.094 -0.044 0.000 1.655 41 V CA -0.610 61.676 62.300 -0.024 0.000 0.638 41 V CB 1.155 32.968 31.823 -0.017 0.000 1.500 41 V HN 0.571 nan 8.190 nan 0.000 0.389 42 K N -0.104 120.256 120.400 -0.066 0.000 3.171 42 K HA 0.294 4.614 4.320 -0.000 0.000 0.146 42 K C -0.240 176.218 176.600 -0.235 0.000 1.007 42 K CA -0.219 55.985 56.287 -0.139 0.000 1.059 42 K CB -0.047 32.375 32.500 -0.130 0.000 0.669 42 K HN 0.578 nan 8.250 nan 0.000 0.379 43 K N 1.158 121.486 120.400 -0.121 0.000 2.543 43 K HA -0.084 4.236 4.320 -0.000 0.000 0.279 43 K C -0.771 175.741 176.600 -0.147 0.000 1.001 43 K CA 0.709 56.956 56.287 -0.068 0.000 1.088 43 K CB 0.131 32.620 32.500 -0.018 0.000 0.863 43 K HN 0.329 nan 8.250 nan 0.000 0.488 44 H N 2.978 122.047 119.070 -0.002 0.000 2.745 44 H HA 0.060 4.616 4.556 -0.000 0.000 0.235 44 H C -0.206 175.121 175.328 -0.002 0.000 1.815 44 H CA -0.393 55.654 56.048 -0.002 0.000 1.321 44 H CB 0.140 29.901 29.762 -0.002 0.000 1.716 44 H HN 0.351 nan 8.280 nan 0.000 0.546 45 Q N 2.636 122.468 119.800 0.053 0.000 3.113 45 Q HA -0.155 4.185 4.340 -0.000 0.000 0.355 45 Q C 0.039 176.066 176.000 0.045 0.000 1.078 45 Q CA 0.525 56.350 55.803 0.036 0.000 1.197 45 Q CB 0.085 28.830 28.738 0.012 0.000 0.954 45 Q HN 0.474 nan 8.270 nan 0.000 0.415 46 K N 6.942 127.367 120.400 0.042 0.000 2.349 46 K HA 0.220 4.540 4.320 -0.000 0.000 0.288 46 K C -2.011 174.602 176.600 0.021 0.000 1.058 46 K CA -1.640 54.667 56.287 0.032 0.000 0.953 46 K CB 0.497 33.013 32.500 0.025 0.000 0.997 46 K HN 0.498 nan 8.250 nan 0.000 0.477 47 P HA -0.096 nan 4.420 nan 0.000 0.272 47 P C -0.562 176.744 177.300 0.009 0.000 1.248 47 P CA -0.278 62.829 63.100 0.012 0.000 0.799 47 P CB 0.663 32.370 31.700 0.011 0.000 0.997 48 V N 0.656 120.575 119.914 0.007 0.000 2.546 48 V HA 0.214 4.334 4.120 -0.000 0.000 0.260 48 V C -2.522 173.574 176.094 0.004 0.000 0.933 48 V CA -1.987 60.316 62.300 0.005 0.000 0.994 48 V CB 0.399 32.225 31.823 0.005 0.000 1.160 48 V HN 0.340 nan 8.190 nan 0.000 0.523 49 P HA 0.039 nan 4.420 nan 0.000 0.214 49 P C -0.010 177.292 177.300 0.002 0.000 0.970 49 P CA 1.530 64.632 63.100 0.003 0.000 1.047 49 P CB -0.243 31.459 31.700 0.003 0.000 1.015 50 A N 3.473 126.295 122.820 0.002 0.000 1.884 50 A HA 0.308 4.628 4.320 -0.000 0.000 0.236 50 A C -0.265 177.320 177.584 0.002 0.000 2.280 50 A CA -0.559 51.479 52.037 0.002 0.000 2.025 50 A CB -0.831 18.170 19.000 0.002 0.000 0.560 50 A HN 0.429 nan 8.150 nan 0.000 0.945 51 L N -0.189 121.035 121.223 0.002 0.000 0.590 51 L HA -0.292 4.048 4.340 -0.000 0.000 0.356 51 L C 0.386 177.257 176.870 0.002 0.000 1.004 51 L CA 1.409 56.250 54.840 0.001 0.000 1.223 51 L CB -0.002 42.057 42.059 0.001 0.000 0.012 51 L HN 1.342 nan 8.230 nan 0.000 0.094 52 N N 0.560 119.260 118.700 0.001 0.000 2.686 52 N HA -0.220 4.520 4.740 -0.000 0.000 0.261 52 N C -0.029 175.482 175.510 0.002 0.000 1.001 52 N CA 1.043 54.094 53.050 0.002 0.000 0.764 52 N CB -0.630 37.858 38.487 0.001 0.000 0.898 52 N HN 0.572 nan 8.380 nan 0.000 0.544 53 Q N -1.640 118.162 119.800 0.003 0.000 2.318 53 Q HA 0.255 4.595 4.340 -0.000 0.000 0.371 53 Q C -1.992 174.011 176.000 0.005 0.000 0.896 53 Q CA -1.294 54.512 55.803 0.005 0.000 1.134 53 Q CB 0.517 29.258 28.738 0.004 0.000 1.329 53 Q HN 0.273 nan 8.270 nan 0.000 0.413 54 P HA -0.057 nan 4.420 nan 0.000 0.212 54 P C 0.891 178.196 177.300 0.009 0.000 1.180 54 P CA 2.199 65.302 63.100 0.005 0.000 0.906 54 P CB 0.172 31.873 31.700 0.003 0.000 0.782 55 G N -0.897 107.909 108.800 0.010 0.000 2.601 55 G HA2 0.226 4.186 3.960 -0.000 0.000 0.224 55 G HA3 0.226 4.186 3.960 -0.000 0.000 0.224 55 G C 0.259 175.167 174.900 0.015 0.000 1.171 55 G CA 0.095 45.205 45.100 0.017 0.000 1.009 55 G HN 0.712 nan 8.290 nan 0.000 0.589 56 G N -0.869 107.946 108.800 0.024 0.000 2.916 56 G HA2 0.138 4.098 3.960 -0.000 0.000 0.533 56 G HA3 0.138 4.098 3.960 -0.000 0.000 0.533 56 G C 0.211 175.108 174.900 -0.005 0.000 1.516 56 G CA 0.163 45.272 45.100 0.016 0.000 0.944 56 G HN 1.566 nan 8.290 nan 0.000 0.555 57 I N -0.643 119.900 120.570 -0.045 0.000 2.638 57 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 57 I C 0.626 176.690 176.117 -0.087 0.000 1.088 57 I CA -0.342 60.880 61.300 -0.129 0.000 1.397 57 I CB 1.300 39.167 38.000 -0.222 0.000 1.414 57 I HN 0.322 nan 8.210 nan 0.000 0.566 58 V N 4.875 124.733 119.914 -0.093 0.000 2.558 58 V HA 0.092 4.212 4.120 -0.000 0.000 0.261 58 V C 0.049 176.107 176.094 -0.061 0.000 0.958 58 V CA -0.679 61.586 62.300 -0.059 0.000 0.852 58 V CB 0.912 32.714 31.823 -0.035 0.000 1.067 58 V HN 0.775 nan 8.190 nan 0.000 0.468 59 E N 3.376 123.537 120.200 -0.065 0.000 2.562 59 E HA 0.053 4.403 4.350 -0.000 0.000 0.241 59 E C -0.033 176.544 176.600 -0.037 0.000 1.136 59 E CA 0.373 56.740 56.400 -0.055 0.000 0.952 59 E CB 0.405 30.075 29.700 -0.050 0.000 0.975 59 E HN 0.543 nan 8.360 nan 0.000 0.494 60 K N 2.846 123.227 120.400 -0.031 0.000 2.312 60 K HA 0.239 4.559 4.320 -0.000 0.000 0.236 60 K C 0.162 176.751 176.600 -0.018 0.000 1.079 60 K CA -0.706 55.568 56.287 -0.022 0.000 0.900 60 K CB 0.822 33.311 32.500 -0.018 0.000 1.297 60 K HN 0.288 nan 8.250 nan 0.000 0.498 61 E N -0.228 119.964 120.200 -0.014 0.000 4.510 61 E HA 0.149 4.499 4.350 -0.000 0.000 0.543 61 E C 0.045 176.640 176.600 -0.009 0.000 1.470 61 E CA 0.783 57.176 56.400 -0.011 0.000 3.557 61 E CB -0.014 29.680 29.700 -0.009 0.000 1.518 61 E HN 0.612 nan 8.360 nan 0.000 0.505 62 A N -1.661 121.155 122.820 -0.006 0.000 2.263 62 A HA 0.451 4.771 4.320 -0.000 0.000 0.150 62 A C 0.060 177.642 177.584 -0.002 0.000 1.963 62 A CA 0.949 52.984 52.037 -0.003 0.000 1.452 62 A CB -0.475 18.524 19.000 -0.003 0.000 1.568 62 A HN 1.251 nan 8.150 nan 0.000 0.323 63 A N -1.271 121.548 122.820 -0.003 0.000 2.438 63 A HA 0.185 4.505 4.320 -0.000 0.000 0.686 63 A C -0.424 177.159 177.584 -0.001 0.000 0.140 63 A CA 0.869 52.905 52.037 -0.002 0.000 0.026 63 A CB -1.417 17.583 19.000 -0.001 0.000 3.973 63 A HN 2.121 nan 8.150 nan 0.000 0.548 64 I N 0.064 120.634 120.570 0.000 0.000 3.191 64 I HA 0.461 4.631 4.170 -0.000 0.000 0.313 64 I C 0.069 176.187 176.117 0.002 0.000 1.193 64 I CA -0.657 60.644 61.300 0.001 0.000 0.968 64 I CB 1.746 39.747 38.000 0.001 0.000 1.262 64 I HN 0.812 nan 8.210 nan 0.000 0.456 65 Q N 2.907 122.708 119.800 0.003 0.000 2.247 65 Q HA 0.011 4.351 4.340 -0.000 0.000 0.288 65 Q C 1.107 177.110 176.000 0.005 0.000 1.079 65 Q CA 0.317 56.121 55.803 0.003 0.000 0.932 65 Q CB 1.224 29.965 28.738 0.004 0.000 1.133 65 Q HN 0.729 nan 8.270 nan 0.000 0.377 66 V N 3.817 123.733 119.914 0.004 0.000 2.439 66 V HA -0.300 3.820 4.120 -0.000 0.000 0.253 66 V C 1.920 178.018 176.094 0.007 0.000 1.074 66 V CA 2.701 65.004 62.300 0.006 0.000 1.076 66 V CB -0.338 31.488 31.823 0.005 0.000 0.664 66 V HN 0.924 nan 8.190 nan 0.000 0.461 67 S N -0.459 115.245 115.700 0.007 0.000 2.660 67 S HA 0.017 4.487 4.470 -0.000 0.000 0.228 67 S C 1.057 175.663 174.600 0.010 0.000 0.966 67 S CA 0.772 58.976 58.200 0.008 0.000 0.940 67 S CB -0.590 62.613 63.200 0.006 0.000 0.773 67 S HN 0.734 nan 8.310 nan 0.000 0.535 68 N N 1.371 120.077 118.700 0.011 0.000 2.328 68 N HA 0.266 5.006 4.740 -0.000 0.000 0.247 68 N C -0.086 175.434 175.510 0.017 0.000 1.165 68 N CA 0.207 53.265 53.050 0.013 0.000 0.873 68 N CB 1.448 39.941 38.487 0.009 0.000 1.125 68 N HN 0.560 nan 8.380 nan 0.000 0.513 69 V N -3.421 116.506 119.914 0.021 0.000 3.165 69 V HA 1.014 5.134 4.120 -0.000 0.000 0.309 69 V C -1.246 174.873 176.094 0.043 0.000 1.267 69 V CA -1.227 61.091 62.300 0.030 0.000 1.067 69 V CB 1.773 33.611 31.823 0.025 0.000 1.082 69 V HN -0.042 nan 8.190 nan 0.000 0.451 70 A N 1.576 124.437 122.820 0.068 0.000 2.488 70 A HA 0.753 5.073 4.320 -0.000 0.000 0.295 70 A C -0.509 177.162 177.584 0.144 0.000 1.045 70 A CA -0.583 51.509 52.037 0.093 0.000 0.703 70 A CB 1.160 20.228 19.000 0.112 0.000 1.271 70 A HN 1.791 nan 8.150 nan 0.000 0.400 71 I N 0.585 121.234 120.570 0.132 0.000 2.577 71 I HA 0.224 4.394 4.170 -0.000 0.000 0.299 71 I C -0.190 176.147 176.117 0.367 0.000 1.157 71 I CA -0.164 61.258 61.300 0.203 0.000 1.418 71 I CB -0.617 37.441 38.000 0.096 0.000 1.467 71 I HN 0.503 nan 8.210 nan 0.000 0.624 72 F N 6.857 126.888 119.950 0.135 0.000 2.569 72 F HA -0.067 4.460 4.527 -0.000 0.000 0.395 72 F C 1.624 177.468 175.800 0.072 0.000 1.028 72 F CA 0.201 58.254 58.000 0.089 0.000 1.158 72 F CB 0.136 39.160 39.000 0.040 0.000 1.023 72 F HN 0.667 nan 8.300 nan 0.000 0.547 73 N N 4.447 122.975 118.700 -0.288 0.000 2.463 73 N HA 0.138 4.878 4.740 -0.000 0.000 0.181 73 N C 1.330 176.552 175.510 -0.480 0.000 1.078 73 N CA 0.533 53.216 53.050 -0.612 0.000 0.902 73 N CB 0.074 37.833 38.487 -1.213 0.000 0.970 73 N HN 0.730 nan 8.380 nan 0.000 0.451 74 A N -0.295 122.178 122.820 -0.577 0.000 4.115 74 A HA -0.343 3.977 4.320 -0.000 0.000 0.268 74 A C 1.843 179.245 177.584 -0.303 0.000 0.917 74 A CA 1.505 53.331 52.037 -0.351 0.000 1.090 74 A CB -2.333 16.638 19.000 -0.048 0.000 1.067 74 A HN 0.739 nan 8.150 nan 0.000 0.828 75 A N -1.522 121.078 122.820 -0.365 0.000 1.975 75 A HA 0.346 4.666 4.320 -0.000 0.000 0.215 75 A C 1.860 179.301 177.584 -0.237 0.000 1.170 75 A CA 2.365 54.241 52.037 -0.268 0.000 0.656 75 A CB -0.315 18.508 19.000 -0.294 0.000 0.821 75 A HN 1.859 nan 8.150 nan 0.000 0.449 76 T N -5.819 108.551 114.554 -0.306 0.000 3.262 76 T HA 0.433 4.783 4.350 -0.000 0.000 0.300 76 T C 0.884 175.418 174.700 -0.277 0.000 0.959 76 T CA 0.930 62.894 62.100 -0.226 0.000 0.936 76 T CB -0.153 68.616 68.868 -0.166 0.000 1.169 76 T HN 1.748 nan 8.240 nan 0.000 0.532 77 G N 1.759 110.244 108.800 -0.525 0.000 2.359 77 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.298 77 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.298 77 G C -0.178 174.450 174.900 -0.453 0.000 1.030 77 G CA 0.602 45.284 45.100 -0.696 0.000 1.149 77 G HN 0.728 nan 8.290 nan 0.000 0.512 78 K N -1.503 118.549 120.400 -0.579 0.000 2.260 78 K HA 0.809 5.129 4.320 -0.000 0.000 0.254 78 K C -1.383 175.189 176.600 -0.046 0.000 0.757 78 K CA 0.038 56.249 56.287 -0.127 0.000 0.605 78 K CB 0.774 33.242 32.500 -0.054 0.000 1.374 78 K HN 1.385 nan 8.250 nan 0.000 0.346 79 A N 2.094 124.967 122.820 0.087 0.000 2.667 79 A HA 0.392 4.712 4.320 -0.000 0.000 0.291 79 A C -1.926 175.762 177.584 0.173 0.000 1.123 79 A CA -0.598 51.567 52.037 0.213 0.000 0.832 79 A CB 0.030 19.145 19.000 0.191 0.000 1.396 79 A HN 0.503 nan 8.150 nan 0.000 0.401 80 D N 3.038 123.596 120.400 0.264 0.000 2.441 80 D HA 0.394 5.034 4.640 -0.000 0.000 0.243 80 D C 1.067 177.382 176.300 0.024 0.000 1.257 80 D CA -0.034 54.055 54.000 0.150 0.000 1.027 80 D CB 0.147 41.072 40.800 0.209 0.000 1.084 80 D HN 0.577 nan 8.370 nan 0.000 0.514 81 R N 0.832 121.322 120.500 -0.016 0.000 3.614 81 R HA -0.309 4.031 4.340 -0.000 0.000 0.542 81 R C 0.754 176.915 176.300 -0.232 0.000 0.241 81 R CA 1.762 57.810 56.100 -0.087 0.000 1.684 81 R CB -1.374 28.886 30.300 -0.067 0.000 0.889 81 R HN 0.359 nan 8.270 nan 0.000 0.611 82 V N -2.693 117.029 119.914 -0.320 0.000 3.273 82 V HA 0.359 4.479 4.120 -0.000 0.000 0.208 82 V C 0.748 176.336 176.094 -0.843 0.000 1.464 82 V CA 0.286 62.248 62.300 -0.563 0.000 1.270 82 V CB 0.277 31.823 31.823 -0.461 0.000 1.161 82 V HN 1.240 nan 8.190 nan 0.000 0.512 83 G N 0.937 109.313 108.800 -0.708 0.000 2.881 83 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.681 83 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.681 83 G C -1.008 173.156 174.900 -1.227 0.000 1.567 83 G CA -0.034 44.416 45.100 -1.084 0.000 1.013 83 G HN 0.400 nan 8.290 nan 0.000 0.580 84 F N 1.712 121.283 119.950 -0.631 0.000 2.607 84 F HA 0.856 5.383 4.527 -0.000 0.000 0.322 84 F C 0.415 176.348 175.800 0.222 0.000 1.176 84 F CA -0.709 57.193 58.000 -0.163 0.000 0.977 84 F CB 2.365 41.310 39.000 -0.091 0.000 1.242 84 F HN 0.747 nan 8.300 nan 0.000 0.465 85 R N 2.976 123.780 120.500 0.505 0.000 3.854 85 R HA 0.369 4.709 4.340 -0.000 0.000 0.268 85 R C -2.311 174.265 176.300 0.459 0.000 0.968 85 R CA -1.341 55.032 56.100 0.456 0.000 0.976 85 R CB 0.602 31.152 30.300 0.418 0.000 1.286 85 R HN 0.671 nan 8.270 nan 0.000 0.567 86 F N 0.664 120.698 119.950 0.139 0.000 2.831 86 F HA 0.297 4.824 4.527 -0.000 0.000 0.318 86 F C 0.812 176.641 175.800 0.047 0.000 1.174 86 F CA -0.334 57.715 58.000 0.081 0.000 0.918 86 F CB 1.210 40.261 39.000 0.084 0.000 1.364 86 F HN 0.627 nan 8.300 nan 0.000 0.475 87 E N 0.488 119.987 120.200 -1.167 0.000 2.250 87 E HA 0.122 4.472 4.350 -0.000 0.000 0.192 87 E C -0.228 176.077 176.600 -0.492 0.000 0.986 87 E CA 0.793 56.751 56.400 -0.736 0.000 0.849 87 E CB -0.017 29.251 29.700 -0.721 0.000 0.797 87 E HN 0.523 nan 8.360 nan 0.000 0.482 88 D N -1.206 118.884 120.400 -0.516 0.000 2.487 88 D HA 0.413 5.053 4.640 -0.000 0.000 0.262 88 D C 1.438 177.890 176.300 0.254 0.000 1.130 88 D CA 0.044 54.084 54.000 0.066 0.000 1.038 88 D CB 1.057 42.052 40.800 0.325 0.000 1.142 88 D HN 0.004 nan 8.370 nan 0.000 0.575 89 G N 0.071 108.983 108.800 0.186 0.000 2.507 89 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.221 89 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.221 89 G C 0.456 175.473 174.900 0.194 0.000 1.119 89 G CA 0.745 45.937 45.100 0.153 0.000 0.751 89 G HN 0.399 nan 8.290 nan 0.000 0.574 90 K N 0.116 120.672 120.400 0.259 0.000 2.489 90 K HA 0.102 4.422 4.320 -0.000 0.000 0.278 90 K C 1.256 177.987 176.600 0.218 0.000 1.000 90 K CA 0.043 56.420 56.287 0.150 0.000 1.012 90 K CB 1.054 33.509 32.500 -0.075 0.000 0.903 90 K HN 0.125 nan 8.250 nan 0.000 0.485 91 K N 1.713 122.199 120.400 0.143 0.000 2.021 91 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 91 K C -0.544 176.169 176.600 0.190 0.000 1.047 91 K CA 0.631 57.047 56.287 0.215 0.000 0.943 91 K CB 0.222 32.869 32.500 0.245 0.000 0.725 91 K HN 0.431 nan 8.250 nan 0.000 0.439 92 V N 1.794 121.723 119.914 0.026 0.000 3.607 92 V HA -0.263 3.857 4.120 -0.000 0.000 0.511 92 V C -0.653 175.381 176.094 -0.100 0.000 0.682 92 V CA 0.709 62.966 62.300 -0.072 0.000 2.061 92 V CB -0.952 30.789 31.823 -0.137 0.000 2.480 92 V HN 0.436 nan 8.190 nan 0.000 0.511 93 R N 4.560 124.878 120.500 -0.303 0.000 2.410 93 R HA 0.787 5.127 4.340 -0.000 0.000 0.288 93 R C -0.432 175.673 176.300 -0.325 0.000 1.051 93 R CA -0.356 55.371 56.100 -0.620 0.000 1.021 93 R CB 0.925 30.773 30.300 -0.753 0.000 1.032 93 R HN 0.724 nan 8.270 nan 0.000 0.481 94 F N -0.637 119.121 119.950 -0.320 0.000 2.561 94 F HA 0.472 4.999 4.527 -0.000 0.000 0.313 94 F C -1.035 174.676 175.800 -0.148 0.000 1.126 94 F CA -2.010 55.908 58.000 -0.137 0.000 0.918 94 F CB 0.630 39.623 39.000 -0.011 0.000 1.199 94 F HN 0.210 nan 8.300 nan 0.000 0.444 95 F N 4.006 124.014 119.950 0.097 0.000 2.557 95 F HA 0.205 4.732 4.527 -0.000 0.000 0.384 95 F C 1.148 177.026 175.800 0.131 0.000 1.057 95 F CA -0.262 57.763 58.000 0.042 0.000 1.169 95 F CB 0.132 39.136 39.000 0.007 0.000 1.070 95 F HN 0.386 nan 8.300 nan 0.000 0.554 96 K N 1.590 122.119 120.400 0.216 0.000 2.339 96 K HA -0.057 4.263 4.320 -0.000 0.000 0.260 96 K C 1.328 178.032 176.600 0.173 0.000 0.989 96 K CA 1.028 57.440 56.287 0.207 0.000 0.888 96 K CB 0.066 32.634 32.500 0.114 0.000 0.983 96 K HN 0.903 nan 8.250 nan 0.000 0.515 97 S N -0.731 115.046 115.700 0.128 0.000 1.906 97 S HA -0.320 4.150 4.470 -0.000 0.000 0.229 97 S C 0.565 175.204 174.600 0.066 0.000 1.003 97 S CA 1.887 60.136 58.200 0.080 0.000 1.559 97 S CB -1.599 61.638 63.200 0.061 0.000 2.023 97 S HN 0.826 nan 8.310 nan 0.000 0.555 98 N N 0.087 118.842 118.700 0.091 0.000 2.118 98 N HA 0.450 5.190 4.740 -0.000 0.000 0.226 98 N C 0.278 175.830 175.510 0.070 0.000 1.305 98 N CA 0.516 53.600 53.050 0.057 0.000 0.890 98 N CB 0.546 39.049 38.487 0.027 0.000 1.118 98 N HN 0.762 nan 8.380 nan 0.000 0.511 99 S N 0.097 115.873 115.700 0.127 0.000 3.462 99 S HA -0.243 4.227 4.470 -0.000 0.000 0.370 99 S C 1.072 175.746 174.600 0.123 0.000 1.028 99 S CA 1.069 59.309 58.200 0.066 0.000 1.119 99 S CB -1.292 61.797 63.200 -0.185 0.000 0.906 99 S HN 0.557 nan 8.310 nan 0.000 0.471 100 E N 1.389 121.727 120.200 0.229 0.000 2.187 100 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 100 E C 0.669 177.408 176.600 0.232 0.000 1.004 100 E CA 1.605 58.123 56.400 0.196 0.000 0.813 100 E CB -0.506 29.302 29.700 0.180 0.000 0.736 100 E HN 0.696 nan 8.360 nan 0.000 0.468 101 T N 0.247 115.004 114.554 0.337 0.000 3.032 101 T HA -0.255 4.095 4.350 -0.000 0.000 0.453 101 T C 0.179 175.003 174.700 0.206 0.000 0.774 101 T CA 0.532 62.797 62.100 0.275 0.000 2.352 101 T CB -1.626 67.359 68.868 0.195 0.000 1.663 101 T HN 0.338 nan 8.240 nan 0.000 0.599 102 I N 0.000 120.720 120.570 0.250 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.433 61.300 0.222 0.000 1.566 102 I CB 0.000 38.216 38.000 0.359 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494