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 2qbe_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 0.000 177.533 177.584 -0.086 0.000 1.274 1 A CA 0.000 51.874 52.037 -0.271 0.000 0.836 1 A CB 0.000 18.535 19.000 -0.775 0.000 0.831 2 A N 0.883 123.761 122.820 0.097 0.000 2.407 2 A HA 0.600 4.920 4.320 0.000 0.000 0.248 2 A C 0.989 178.752 177.584 0.299 0.000 1.082 2 A CA 0.029 52.154 52.037 0.146 0.000 0.785 2 A CB 0.346 19.399 19.000 0.088 0.000 1.020 2 A HN 0.575 nan 8.150 nan 0.000 0.489 3 K N 0.420 120.952 120.400 0.221 0.000 2.352 3 K HA 0.198 4.518 4.320 0.000 0.000 0.194 3 K C -0.426 176.213 176.600 0.065 0.000 1.038 3 K CA 0.574 56.956 56.287 0.158 0.000 1.023 3 K CB 0.270 32.849 32.500 0.131 0.000 0.840 3 K HN 0.591 nan 8.250 nan 0.000 0.519 4 I N 2.501 123.112 120.570 0.068 0.000 2.493 4 I HA 0.241 4.411 4.170 0.000 0.000 0.279 4 I C 0.042 176.186 176.117 0.045 0.000 1.045 4 I CA -0.625 60.704 61.300 0.048 0.000 1.106 4 I CB 1.084 39.106 38.000 0.038 0.000 1.216 4 I HN -0.079 nan 8.210 nan 0.000 0.459 5 R N 3.179 123.705 120.500 0.042 0.000 2.668 5 R HA 0.338 4.678 4.340 0.000 0.000 0.268 5 R C 1.193 177.510 176.300 0.028 0.000 1.232 5 R CA -0.514 55.608 56.100 0.036 0.000 1.166 5 R CB 0.763 31.082 30.300 0.032 0.000 1.179 5 R HN 0.525 nan 8.270 nan 0.000 0.606 6 R N 0.962 121.476 120.500 0.023 0.000 2.277 6 R HA -0.128 4.212 4.340 0.000 0.000 0.199 6 R C -0.301 176.010 176.300 0.018 0.000 1.020 6 R CA 1.627 57.737 56.100 0.018 0.000 0.911 6 R CB -0.763 29.546 30.300 0.015 0.000 0.725 6 R HN 0.571 nan 8.270 nan 0.000 0.483 7 D N 1.073 121.484 120.400 0.017 0.000 2.385 7 D HA 0.101 4.741 4.640 0.000 0.000 0.260 7 D C -0.825 175.491 176.300 0.027 0.000 1.326 7 D CA 0.572 54.583 54.000 0.018 0.000 1.023 7 D CB 0.428 41.238 40.800 0.016 0.000 1.083 7 D HN 0.232 nan 8.370 nan 0.000 0.517 8 D N 0.649 121.067 120.400 0.029 0.000 2.846 8 D HA 0.390 5.030 4.640 0.000 0.000 0.273 8 D C -0.505 175.821 176.300 0.042 0.000 1.145 8 D CA -0.592 53.435 54.000 0.044 0.000 1.091 8 D CB 0.869 41.698 40.800 0.048 0.000 1.364 8 D HN 0.066 nan 8.370 nan 0.000 0.613 9 E N 1.060 121.295 120.200 0.058 0.000 3.117 9 E HA 0.361 4.711 4.350 0.000 0.000 0.262 9 E C -1.260 175.367 176.600 0.046 0.000 1.202 9 E CA -0.536 55.895 56.400 0.050 0.000 0.853 9 E CB 0.388 30.149 29.700 0.102 0.000 1.426 9 E HN 0.279 nan 8.360 nan 0.000 0.387 10 V N 1.059 120.975 119.914 0.002 0.000 2.881 10 V HA 0.300 4.420 4.120 0.000 0.000 0.303 10 V C 1.074 177.118 176.094 -0.084 0.000 1.070 10 V CA -0.529 61.765 62.300 -0.010 0.000 1.074 10 V CB 1.316 33.132 31.823 -0.011 0.000 1.012 10 V HN 0.604 nan 8.190 nan 0.000 0.482 11 I N 1.809 122.335 120.570 -0.073 0.000 3.172 11 I HA 0.267 4.437 4.170 0.000 0.000 0.278 11 I C 0.497 176.554 176.117 -0.100 0.000 1.174 11 I CA 0.968 62.173 61.300 -0.160 0.000 1.445 11 I CB 0.995 38.951 38.000 -0.073 0.000 1.175 11 I HN 0.743 nan 8.210 nan 0.000 0.447 12 V N 1.242 121.127 119.914 -0.048 0.000 3.393 12 V HA -0.264 3.856 4.120 0.000 0.000 0.487 12 V C -0.253 175.825 176.094 -0.026 0.000 0.682 12 V CA 0.215 62.493 62.300 -0.035 0.000 2.033 12 V CB -0.899 30.897 31.823 -0.046 0.000 2.477 12 V HN 0.315 nan 8.190 nan 0.000 0.503 13 L N 2.490 123.704 121.223 -0.015 0.000 3.429 13 L HA 0.461 4.801 4.340 0.000 0.000 0.311 13 L C 0.498 177.363 176.870 -0.008 0.000 1.274 13 L CA 0.943 55.778 54.840 -0.009 0.000 1.037 13 L CB 1.037 43.095 42.059 -0.002 0.000 1.433 13 L HN 0.796 nan 8.230 nan 0.000 0.614 14 T N -0.578 113.969 114.554 -0.011 0.000 2.910 14 T HA 0.692 5.042 4.350 0.000 0.000 0.279 14 T C 0.872 175.566 174.700 -0.010 0.000 0.989 14 T CA 0.139 62.234 62.100 -0.008 0.000 0.968 14 T CB 1.076 69.940 68.868 -0.007 0.000 1.135 14 T HN 0.267 nan 8.240 nan 0.000 0.562 15 G N 1.147 109.942 108.800 -0.008 0.000 2.785 15 G HA2 0.289 4.249 3.960 0.000 0.000 0.256 15 G HA3 0.289 4.249 3.960 0.000 0.000 0.256 15 G C 0.397 175.291 174.900 -0.011 0.000 1.248 15 G CA -0.010 45.086 45.100 -0.008 0.000 0.914 15 G HN 0.875 nan 8.290 nan 0.000 0.580 16 K N -0.872 119.521 120.400 -0.011 0.000 2.844 16 K HA -0.217 4.103 4.320 0.000 0.000 0.177 16 K C 0.658 177.248 176.600 -0.018 0.000 0.804 16 K CA 2.103 58.383 56.287 -0.013 0.000 0.458 16 K CB -1.532 30.961 32.500 -0.011 0.000 0.759 16 K HN 0.599 nan 8.250 nan 0.000 0.761 17 D N 2.934 123.321 120.400 -0.021 0.000 2.662 17 D HA 0.054 4.694 4.640 0.000 0.000 0.228 17 D C 1.213 177.494 176.300 -0.032 0.000 1.093 17 D CA 0.199 54.181 54.000 -0.029 0.000 1.075 17 D CB 0.388 41.169 40.800 -0.032 0.000 1.122 17 D HN 0.165 nan 8.370 nan 0.000 0.475 18 K N 0.919 121.302 120.400 -0.028 0.000 1.992 18 K HA -0.031 4.289 4.320 0.000 0.000 0.225 18 K C 1.230 177.808 176.600 -0.038 0.000 1.020 18 K CA 0.628 56.899 56.287 -0.026 0.000 1.042 18 K CB -0.736 31.752 32.500 -0.020 0.000 0.772 18 K HN 0.328 nan 8.250 nan 0.000 0.444 19 G N 2.632 111.409 108.800 -0.038 0.000 3.003 19 G HA2 0.066 4.026 3.960 0.000 0.000 0.266 19 G HA3 0.066 4.026 3.960 0.000 0.000 0.266 19 G C 0.287 175.136 174.900 -0.084 0.000 0.755 19 G CA 0.055 45.123 45.100 -0.053 0.000 2.061 19 G HN 0.192 nan 8.290 nan 0.000 0.599 20 K N 0.346 120.686 120.400 -0.099 0.000 2.415 20 K HA 0.757 5.077 4.320 0.000 0.000 0.275 20 K C 0.570 177.055 176.600 -0.191 0.000 1.019 20 K CA -0.649 55.566 56.287 -0.120 0.000 1.173 20 K CB 0.957 33.406 32.500 -0.085 0.000 1.602 20 K HN 0.248 nan 8.250 nan 0.000 0.717 21 R N -1.886 118.510 120.500 -0.173 0.000 2.825 21 R HA 0.473 4.813 4.340 0.000 0.000 0.274 21 R C -1.444 174.776 176.300 -0.134 0.000 1.026 21 R CA -0.244 55.727 56.100 -0.215 0.000 0.867 21 R CB 1.500 31.583 30.300 -0.362 0.000 1.268 21 R HN 0.842 nan 8.270 nan 0.000 0.491 22 G N 1.446 110.181 108.800 -0.109 0.000 2.328 22 G HA2 0.228 4.188 3.960 0.000 0.000 0.299 22 G HA3 0.228 4.188 3.960 0.000 0.000 0.299 22 G C -1.983 172.894 174.900 -0.037 0.000 1.435 22 G CA -1.023 44.038 45.100 -0.064 0.000 0.865 22 G HN 0.200 nan 8.290 nan 0.000 0.601 23 K N 0.254 120.641 120.400 -0.021 0.000 2.258 23 K HA 0.528 4.848 4.320 0.000 0.000 0.284 23 K C 0.323 176.920 176.600 -0.005 0.000 1.051 23 K CA -0.469 55.814 56.287 -0.006 0.000 0.923 23 K CB 1.724 34.224 32.500 -0.001 0.000 1.046 23 K HN 0.369 nan 8.250 nan 0.000 0.474 24 V N 5.519 125.434 119.914 0.001 0.000 2.409 24 V HA -0.060 4.060 4.120 0.000 0.000 0.270 24 V C 1.361 177.457 176.094 0.004 0.000 1.019 24 V CA 0.273 62.574 62.300 0.002 0.000 1.066 24 V CB -0.018 31.811 31.823 0.009 0.000 1.021 24 V HN 0.710 nan 8.190 nan 0.000 0.476 25 K N 3.743 124.143 120.400 0.000 0.000 2.103 25 K HA -0.091 4.229 4.320 0.000 0.000 0.207 25 K C 0.495 177.097 176.600 0.004 0.000 1.048 25 K CA 1.557 57.844 56.287 0.001 0.000 0.930 25 K CB -0.011 32.488 32.500 -0.002 0.000 0.716 25 K HN 0.988 nan 8.250 nan 0.000 0.444 26 N N -1.805 116.897 118.700 0.004 0.000 3.186 26 N HA 0.029 4.769 4.740 0.000 0.000 0.230 26 N C -1.488 174.027 175.510 0.007 0.000 1.062 26 N CA -0.555 52.499 53.050 0.006 0.000 1.084 26 N CB 1.279 39.769 38.487 0.005 0.000 1.662 26 N HN -0.209 nan 8.380 nan 0.000 0.627 27 V N 3.729 123.649 119.914 0.010 0.000 2.427 27 V HA 0.342 4.462 4.120 0.000 0.000 0.268 27 V C 0.011 176.110 176.094 0.009 0.000 1.046 27 V CA -0.144 62.163 62.300 0.011 0.000 0.970 27 V CB 0.275 32.108 31.823 0.016 0.000 1.001 27 V HN 0.576 nan 8.190 nan 0.000 0.476 28 L N 5.767 126.994 121.223 0.007 0.000 2.399 28 L HA 0.360 4.700 4.340 0.000 0.000 0.266 28 L C 1.661 178.535 176.870 0.006 0.000 1.114 28 L CA -0.298 54.545 54.840 0.006 0.000 0.804 28 L CB 1.462 43.524 42.059 0.005 0.000 1.146 28 L HN 0.727 nan 8.230 nan 0.000 0.451 29 S N -0.385 115.318 115.700 0.005 0.000 2.442 29 S HA -0.138 4.332 4.470 0.000 0.000 0.236 29 S C 1.827 176.429 174.600 0.004 0.000 1.007 29 S CA 1.008 59.211 58.200 0.005 0.000 0.965 29 S CB -0.081 63.121 63.200 0.003 0.000 0.773 29 S HN 0.711 nan 8.310 nan 0.000 0.504 30 S N 0.563 116.265 115.700 0.004 0.000 2.440 30 S HA 0.065 4.535 4.470 0.000 0.000 0.240 30 S C 1.685 176.288 174.600 0.004 0.000 1.014 30 S CA 0.920 59.123 58.200 0.004 0.000 0.980 30 S CB -0.443 62.759 63.200 0.004 0.000 0.775 30 S HN 0.844 nan 8.310 nan 0.000 0.499 31 G N 0.598 109.401 108.800 0.006 0.000 2.138 31 G HA2 -0.182 3.778 3.960 0.000 0.000 0.193 31 G HA3 -0.182 3.778 3.960 0.000 0.000 0.193 31 G C -0.249 174.655 174.900 0.008 0.000 0.998 31 G CA -0.177 44.927 45.100 0.007 0.000 0.668 31 G HN 0.492 nan 8.290 nan 0.000 0.516 32 K N -0.683 119.721 120.400 0.007 0.000 2.444 32 K HA 0.839 5.159 4.320 0.000 0.000 0.252 32 K C 0.001 176.605 176.600 0.006 0.000 0.993 32 K CA -0.607 55.684 56.287 0.006 0.000 0.847 32 K CB 3.050 35.552 32.500 0.004 0.000 1.340 32 K HN 0.698 nan 8.250 nan 0.000 0.446 33 V N -2.232 117.685 119.914 0.005 0.000 3.126 33 V HA 0.647 4.767 4.120 0.000 0.000 0.314 33 V C -0.779 175.315 176.094 0.001 0.000 1.138 33 V CA -0.987 61.316 62.300 0.005 0.000 1.034 33 V CB 1.599 33.426 31.823 0.007 0.000 1.075 33 V HN 0.686 nan 8.190 nan 0.000 0.442 34 I N 2.102 122.672 120.570 0.000 0.000 2.502 34 I HA 0.394 4.564 4.170 0.000 0.000 0.276 34 I C -0.454 175.659 176.117 -0.006 0.000 1.057 34 I CA -0.701 60.597 61.300 -0.003 0.000 1.163 34 I CB 1.483 39.481 38.000 -0.002 0.000 1.288 34 I HN 0.435 nan 8.210 nan 0.000 0.479 35 V N 4.573 124.481 119.914 -0.010 0.000 2.686 35 V HA 0.089 4.209 4.120 0.000 0.000 0.295 35 V C 0.776 176.859 176.094 -0.018 0.000 1.055 35 V CA -0.527 61.764 62.300 -0.015 0.000 1.050 35 V CB 1.120 32.929 31.823 -0.024 0.000 0.984 35 V HN 0.701 nan 8.190 nan 0.000 0.482 36 E N 2.836 123.025 120.200 -0.019 0.000 2.465 36 E HA 0.225 4.575 4.350 0.000 0.000 0.260 36 E C 1.166 177.752 176.600 -0.025 0.000 0.980 36 E CA 0.702 57.090 56.400 -0.019 0.000 0.927 36 E CB 0.293 29.982 29.700 -0.018 0.000 0.934 36 E HN 1.107 nan 8.360 nan 0.000 0.459 37 G N 4.431 113.218 108.800 -0.022 0.000 2.424 37 G HA2 -0.250 3.710 3.960 0.000 0.000 0.294 37 G HA3 -0.250 3.710 3.960 0.000 0.000 0.294 37 G C 0.330 175.213 174.900 -0.029 0.000 0.939 37 G CA 0.660 45.745 45.100 -0.024 0.000 1.143 37 G HN 0.555 nan 8.290 nan 0.000 0.507 38 I N -1.041 119.513 120.570 -0.027 0.000 4.288 38 I HA 0.336 4.506 4.170 0.000 0.000 0.331 38 I C 0.885 176.988 176.117 -0.024 0.000 1.322 38 I CA -0.092 61.190 61.300 -0.030 0.000 1.149 38 I CB 0.603 38.584 38.000 -0.031 0.000 1.112 38 I HN 0.209 nan 8.210 nan 0.000 0.403 39 N N 0.225 118.913 118.700 -0.019 0.000 2.605 39 N HA 0.220 4.960 4.740 0.000 0.000 0.265 39 N C -1.155 174.347 175.510 -0.013 0.000 1.625 39 N CA -0.250 52.791 53.050 -0.015 0.000 0.862 39 N CB 0.207 38.687 38.487 -0.012 0.000 1.415 39 N HN -0.102 nan 8.380 nan 0.000 0.513 40 L N 0.414 121.627 121.223 -0.016 0.000 2.483 40 L HA 0.263 4.603 4.340 0.000 0.000 0.275 40 L C 0.444 177.305 176.870 -0.014 0.000 1.220 40 L CA 0.112 54.942 54.840 -0.016 0.000 0.833 40 L CB 0.505 42.551 42.059 -0.020 0.000 1.102 40 L HN 0.133 nan 8.230 nan 0.000 0.490 41 V N -0.733 119.171 119.914 -0.015 0.000 2.655 41 V HA 0.429 4.549 4.120 0.000 0.000 0.301 41 V C -0.426 175.653 176.094 -0.026 0.000 1.082 41 V CA -1.317 60.975 62.300 -0.012 0.000 0.899 41 V CB 1.482 33.306 31.823 0.000 0.000 1.014 41 V HN 0.536 nan 8.190 nan 0.000 0.429 42 K N 3.598 123.974 120.400 -0.040 0.000 2.250 42 K HA 0.188 4.508 4.320 0.000 0.000 0.277 42 K C 0.050 176.579 176.600 -0.118 0.000 1.091 42 K CA 0.468 56.694 56.287 -0.101 0.000 1.046 42 K CB 0.018 32.444 32.500 -0.124 0.000 0.982 42 K HN 0.717 nan 8.250 nan 0.000 0.429 43 K N 3.951 124.292 120.400 -0.098 0.000 2.253 43 K HA 0.101 4.421 4.320 0.000 0.000 0.277 43 K C -1.032 175.526 176.600 -0.070 0.000 1.053 43 K CA -0.713 55.559 56.287 -0.024 0.000 0.892 43 K CB 0.404 32.906 32.500 0.003 0.000 1.102 43 K HN 0.557 nan 8.250 nan 0.000 0.469 44 H N 2.676 121.744 119.070 -0.003 0.000 3.205 44 H HA 0.047 4.603 4.556 0.000 0.000 0.262 44 H C 0.175 175.501 175.328 -0.002 0.000 1.333 44 H CA 0.052 56.099 56.048 -0.003 0.000 1.499 44 H CB 0.027 29.787 29.762 -0.003 0.000 1.609 44 H HN 0.345 nan 8.280 nan 0.000 0.498 45 Q N 3.351 123.188 119.800 0.062 0.000 2.262 45 Q HA -0.007 4.333 4.340 0.000 0.000 0.272 45 Q C 0.011 176.037 176.000 0.043 0.000 1.076 45 Q CA -0.276 55.551 55.803 0.041 0.000 0.905 45 Q CB 0.458 29.205 28.738 0.014 0.000 1.182 45 Q HN 0.503 nan 8.270 nan 0.000 0.390 46 K N 6.506 126.929 120.400 0.039 0.000 2.298 46 K HA 0.247 4.567 4.320 0.000 0.000 0.280 46 K C -1.998 174.613 176.600 0.019 0.000 1.032 46 K CA -1.514 54.791 56.287 0.029 0.000 0.958 46 K CB 0.656 33.169 32.500 0.022 0.000 0.978 46 K HN 0.516 nan 8.250 nan 0.000 0.472 47 P HA -0.095 nan 4.420 nan 0.000 0.302 47 P C -0.374 176.931 177.300 0.008 0.000 1.301 47 P CA -0.224 62.882 63.100 0.011 0.000 0.770 47 P CB 0.395 32.100 31.700 0.009 0.000 1.458 48 V N -0.998 118.920 119.914 0.006 0.000 4.390 48 V HA 0.159 4.279 4.120 0.000 0.000 0.446 48 V C -2.667 173.429 176.094 0.004 0.000 1.402 48 V CA -1.245 61.058 62.300 0.005 0.000 2.190 48 V CB 0.346 32.172 31.823 0.005 0.000 0.650 48 V HN 0.284 nan 8.190 nan 0.000 0.509 49 P HA 0.069 nan 4.420 nan 0.000 0.185 49 P C 0.062 177.363 177.300 0.002 0.000 0.860 49 P CA 1.671 64.773 63.100 0.003 0.000 1.176 49 P CB -0.310 31.392 31.700 0.003 0.000 1.233 50 A N 3.307 126.128 122.820 0.002 0.000 2.012 50 A HA 0.332 4.652 4.320 0.000 0.000 0.237 50 A C -0.183 177.402 177.584 0.002 0.000 1.940 50 A CA -0.580 51.458 52.037 0.002 0.000 1.903 50 A CB -0.899 18.102 19.000 0.002 0.000 0.745 50 A HN 0.277 nan 8.150 nan 0.000 0.926 51 L N -1.108 120.115 121.223 0.002 0.000 0.588 51 L HA -0.305 4.035 4.340 0.000 0.000 0.356 51 L C 0.670 177.540 176.870 0.001 0.000 0.994 51 L CA 1.019 55.860 54.840 0.001 0.000 1.223 51 L CB -0.717 41.342 42.059 0.001 0.000 0.021 51 L HN 1.642 nan 8.230 nan 0.000 0.092 52 N N -0.125 118.575 118.700 0.001 0.000 2.696 52 N HA -0.194 4.546 4.740 0.000 0.000 0.271 52 N C 0.198 175.709 175.510 0.002 0.000 0.997 52 N CA 1.346 54.397 53.050 0.001 0.000 0.801 52 N CB -0.760 37.727 38.487 0.001 0.000 0.913 52 N HN 0.717 nan 8.380 nan 0.000 0.557 53 Q N -2.023 117.778 119.800 0.002 0.000 2.227 53 Q HA 0.255 4.595 4.340 0.000 0.000 0.332 53 Q C -2.019 173.983 176.000 0.004 0.000 0.878 53 Q CA -1.168 54.637 55.803 0.003 0.000 1.120 53 Q CB 0.562 29.302 28.738 0.004 0.000 1.315 53 Q HN 0.367 nan 8.270 nan 0.000 0.414 54 P HA -0.073 nan 4.420 nan 0.000 0.215 54 P C 0.916 178.219 177.300 0.005 0.000 1.157 54 P CA 2.212 65.313 63.100 0.003 0.000 0.868 54 P CB 0.209 31.910 31.700 0.001 0.000 0.788 55 G N -0.646 108.158 108.800 0.006 0.000 2.503 55 G HA2 0.241 4.201 3.960 0.000 0.000 0.235 55 G HA3 0.241 4.201 3.960 0.000 0.000 0.235 55 G C 0.207 175.111 174.900 0.006 0.000 1.179 55 G CA -0.016 45.090 45.100 0.010 0.000 0.944 55 G HN 0.760 nan 8.290 nan 0.000 0.580 56 G N -1.451 107.355 108.800 0.011 0.000 2.828 56 G HA2 0.250 4.210 3.960 0.000 0.000 0.463 56 G HA3 0.250 4.210 3.960 0.000 0.000 0.463 56 G C 0.041 174.931 174.900 -0.017 0.000 1.394 56 G CA 0.199 45.298 45.100 -0.001 0.000 0.862 56 G HN 1.725 nan 8.290 nan 0.000 0.540 57 I N -0.858 119.679 120.570 -0.054 0.000 2.713 57 I HA 0.617 4.787 4.170 0.000 0.000 0.300 57 I C 0.484 176.552 176.117 -0.082 0.000 1.009 57 I CA -1.005 60.225 61.300 -0.116 0.000 1.305 57 I CB 1.523 39.396 38.000 -0.210 0.000 1.430 57 I HN 0.405 nan 8.210 nan 0.000 0.546 58 V N 3.247 123.110 119.914 -0.085 0.000 2.733 58 V HA 0.208 4.328 4.120 0.000 0.000 0.306 58 V C -0.464 175.596 176.094 -0.056 0.000 1.084 58 V CA -0.661 61.606 62.300 -0.055 0.000 0.905 58 V CB 1.847 33.651 31.823 -0.031 0.000 1.010 58 V HN 0.764 nan 8.190 nan 0.000 0.424 59 E N 3.473 123.645 120.200 -0.047 0.000 1.986 59 E HA 0.389 4.739 4.350 0.000 0.000 0.264 59 E C -0.271 176.313 176.600 -0.027 0.000 1.023 59 E CA -0.318 56.058 56.400 -0.040 0.000 0.834 59 E CB 0.695 30.372 29.700 -0.039 0.000 1.111 59 E HN 0.543 nan 8.360 nan 0.000 0.417 60 K N 1.730 122.117 120.400 -0.021 0.000 2.632 60 K HA 0.216 4.536 4.320 0.000 0.000 0.267 60 K C 0.552 177.144 176.600 -0.013 0.000 1.028 60 K CA -0.517 55.761 56.287 -0.014 0.000 1.045 60 K CB 0.583 33.078 32.500 -0.010 0.000 1.400 60 K HN 0.242 nan 8.250 nan 0.000 0.522 61 E N -0.571 119.623 120.200 -0.010 0.000 4.452 61 E HA 0.266 4.616 4.350 0.000 0.000 0.538 61 E C 0.055 176.651 176.600 -0.006 0.000 0.919 61 E CA 0.546 56.941 56.400 -0.009 0.000 3.456 61 E CB 0.027 29.723 29.700 -0.008 0.000 2.092 61 E HN 0.577 nan 8.360 nan 0.000 0.530 62 A N -1.567 121.250 122.820 -0.005 0.000 1.782 62 A HA 0.465 4.785 4.320 0.000 0.000 0.177 62 A C -0.353 177.230 177.584 -0.002 0.000 2.025 62 A CA 0.838 52.873 52.037 -0.002 0.000 1.604 62 A CB -0.398 18.600 19.000 -0.003 0.000 1.619 62 A HN 1.160 nan 8.150 nan 0.000 0.290 63 A N -0.739 122.079 122.820 -0.003 0.000 2.109 63 A HA 0.114 4.434 4.320 0.000 0.000 0.556 63 A C -0.365 177.218 177.584 -0.002 0.000 0.434 63 A CA 0.800 52.836 52.037 -0.002 0.000 0.334 63 A CB -1.792 17.208 19.000 -0.000 0.000 3.228 63 A HN 2.046 nan 8.150 nan 0.000 0.445 64 I N 2.113 122.681 120.570 -0.003 0.000 2.822 64 I HA 0.489 4.659 4.170 0.000 0.000 0.312 64 I C 0.608 176.725 176.117 0.000 0.000 1.011 64 I CA -0.723 60.575 61.300 -0.002 0.000 1.105 64 I CB 1.349 39.346 38.000 -0.005 0.000 1.291 64 I HN 0.730 nan 8.210 nan 0.000 0.474 65 Q N 3.504 123.304 119.800 0.001 0.000 2.339 65 Q HA -0.043 4.297 4.340 0.000 0.000 0.308 65 Q C 1.301 177.304 176.000 0.005 0.000 1.097 65 Q CA 0.448 56.253 55.803 0.003 0.000 1.007 65 Q CB 0.533 29.274 28.738 0.003 0.000 1.051 65 Q HN 0.748 nan 8.270 nan 0.000 0.381 66 V N 3.832 123.750 119.914 0.008 0.000 2.439 66 V HA -0.332 3.788 4.120 0.000 0.000 0.253 66 V C 2.110 178.212 176.094 0.012 0.000 1.074 66 V CA 2.766 65.073 62.300 0.011 0.000 1.076 66 V CB -0.320 31.513 31.823 0.016 0.000 0.664 66 V HN 0.936 nan 8.190 nan 0.000 0.461 67 S N -0.351 115.356 115.700 0.012 0.000 2.453 67 S HA -0.136 4.334 4.470 0.000 0.000 0.231 67 S C 1.680 176.284 174.600 0.008 0.000 1.005 67 S CA 1.244 59.452 58.200 0.012 0.000 0.949 67 S CB -0.770 62.437 63.200 0.012 0.000 0.774 67 S HN 0.665 nan 8.310 nan 0.000 0.510 68 N N 1.702 120.405 118.700 0.005 0.000 2.519 68 N HA 0.030 4.770 4.740 0.000 0.000 0.186 68 N C 0.712 176.222 175.510 -0.002 0.000 1.062 68 N CA 0.986 54.036 53.050 0.001 0.000 0.910 68 N CB -0.104 38.382 38.487 -0.002 0.000 0.958 68 N HN 0.704 nan 8.380 nan 0.000 0.445 69 V N -3.923 115.992 119.914 0.000 0.000 3.204 69 V HA 0.979 5.099 4.120 0.000 0.000 0.316 69 V C -0.709 175.388 176.094 0.005 0.000 1.160 69 V CA -1.144 61.154 62.300 -0.002 0.000 1.044 69 V CB 1.686 33.505 31.823 -0.006 0.000 1.136 69 V HN -0.019 nan 8.190 nan 0.000 0.455 70 A N 1.583 124.408 122.820 0.008 0.000 2.566 70 A HA 0.721 5.041 4.320 0.000 0.000 0.297 70 A C -0.530 177.070 177.584 0.026 0.000 1.059 70 A CA -0.546 51.500 52.037 0.015 0.000 0.691 70 A CB 1.141 20.149 19.000 0.013 0.000 1.282 70 A HN 1.876 nan 8.150 nan 0.000 0.401 71 I N -0.505 120.080 120.570 0.025 0.000 2.683 71 I HA 0.337 4.507 4.170 0.000 0.000 0.286 71 I C -0.375 175.737 176.117 -0.009 0.000 1.175 71 I CA -0.020 61.300 61.300 0.033 0.000 1.429 71 I CB 0.136 38.180 38.000 0.073 0.000 1.371 71 I HN 0.496 nan 8.210 nan 0.000 0.569 72 F N 6.765 126.610 119.950 -0.176 0.000 2.462 72 F HA 0.149 4.676 4.527 0.000 0.000 0.360 72 F C 1.496 177.042 175.800 -0.424 0.000 1.134 72 F CA -0.916 56.945 58.000 -0.232 0.000 1.148 72 F CB 0.137 39.057 39.000 -0.133 0.000 1.147 72 F HN 0.723 nan 8.300 nan 0.000 0.550 73 N N 4.817 122.993 118.700 -0.873 0.000 2.381 73 N HA -0.062 4.678 4.740 0.000 0.000 0.182 73 N C 1.543 176.627 175.510 -0.709 0.000 1.025 73 N CA 1.176 53.414 53.050 -1.354 0.000 0.888 73 N CB 0.081 37.841 38.487 -1.211 0.000 0.965 73 N HN 0.747 nan 8.380 nan 0.000 0.438 74 A N 0.036 122.341 122.820 -0.858 0.000 2.066 74 A HA -0.402 3.918 4.320 0.000 0.000 0.231 74 A C 2.087 179.449 177.584 -0.370 0.000 0.465 74 A CA 2.226 53.904 52.037 -0.599 0.000 1.110 74 A CB -2.595 16.282 19.000 -0.205 0.000 1.434 74 A HN 0.976 nan 8.150 nan 0.000 0.706 75 A N -1.403 121.273 122.820 -0.240 0.000 1.958 75 A HA -0.019 4.301 4.320 0.000 0.000 0.221 75 A C 2.313 179.807 177.584 -0.150 0.000 1.178 75 A CA 3.383 55.348 52.037 -0.120 0.000 0.642 75 A CB -0.978 18.011 19.000 -0.018 0.000 0.816 75 A HN 2.145 nan 8.150 nan 0.000 0.453 76 T N -5.543 108.870 114.554 -0.236 0.000 3.040 76 T HA 0.437 4.787 4.350 0.000 0.000 0.266 76 T C 1.040 175.585 174.700 -0.259 0.000 1.005 76 T CA 1.060 63.045 62.100 -0.192 0.000 0.906 76 T CB 0.075 68.856 68.868 -0.147 0.000 1.082 76 T HN 1.901 nan 8.240 nan 0.000 0.531 77 G N 1.698 110.202 108.800 -0.493 0.000 2.353 77 G HA2 -0.108 3.852 3.960 0.000 0.000 0.294 77 G HA3 -0.108 3.852 3.960 0.000 0.000 0.294 77 G C -0.164 174.490 174.900 -0.411 0.000 1.077 77 G CA 0.438 45.162 45.100 -0.627 0.000 1.098 77 G HN 0.712 nan 8.290 nan 0.000 0.511 78 K N -1.487 118.540 120.400 -0.622 0.000 2.214 78 K HA 0.793 5.113 4.320 0.000 0.000 0.259 78 K C -0.628 175.898 176.600 -0.123 0.000 0.675 78 K CA 0.221 56.462 56.287 -0.077 0.000 0.540 78 K CB 0.265 32.730 32.500 -0.060 0.000 1.349 78 K HN 1.241 nan 8.250 nan 0.000 0.369 79 A N 0.559 123.338 122.820 -0.069 0.000 2.384 79 A HA 0.680 5.000 4.320 0.000 0.000 0.312 79 A C -1.161 176.354 177.584 -0.114 0.000 1.113 79 A CA -0.109 51.870 52.037 -0.097 0.000 0.779 79 A CB 1.174 20.167 19.000 -0.012 0.000 1.307 79 A HN 0.501 nan 8.150 nan 0.000 0.436 80 D N 0.304 120.640 120.400 -0.107 0.000 3.216 80 D HA 0.274 4.914 4.640 0.000 0.000 0.348 80 D C 0.543 176.861 176.300 0.029 0.000 1.407 80 D CA -0.089 53.902 54.000 -0.015 0.000 0.744 80 D CB 0.078 40.899 40.800 0.035 0.000 1.264 80 D HN 0.710 nan 8.370 nan 0.000 0.543 81 R N -1.374 119.125 120.500 -0.003 0.000 3.835 81 R HA -0.289 4.051 4.340 0.000 0.000 0.455 81 R C 0.689 176.952 176.300 -0.061 0.000 0.241 81 R CA 2.001 58.084 56.100 -0.027 0.000 1.439 81 R CB -1.171 29.105 30.300 -0.041 0.000 0.987 81 R HN 0.111 nan 8.270 nan 0.000 0.570 82 V N -1.955 117.834 119.914 -0.209 0.000 3.474 82 V HA 0.310 4.430 4.120 0.000 0.000 0.195 82 V C 0.647 176.181 176.094 -0.934 0.000 1.431 82 V CA 0.429 62.469 62.300 -0.432 0.000 1.268 82 V CB 0.353 31.930 31.823 -0.409 0.000 1.195 82 V HN 1.256 nan 8.190 nan 0.000 0.542 83 G N 0.886 109.169 108.800 -0.861 0.000 2.901 83 G HA2 -0.155 3.805 3.960 0.000 0.000 0.654 83 G HA3 -0.155 3.805 3.960 0.000 0.000 0.654 83 G C -1.003 173.184 174.900 -1.189 0.000 1.550 83 G CA 0.028 44.423 45.100 -1.175 0.000 0.978 83 G HN 0.428 nan 8.290 nan 0.000 0.566 84 F N 1.142 120.994 119.950 -0.164 0.000 2.588 84 F HA 0.878 5.405 4.527 0.000 0.000 0.318 84 F C 0.398 176.417 175.800 0.365 0.000 1.155 84 F CA -0.779 57.295 58.000 0.123 0.000 0.967 84 F CB 2.493 41.518 39.000 0.041 0.000 1.236 84 F HN 0.750 nan 8.300 nan 0.000 0.455 85 R N 2.873 123.683 120.500 0.517 0.000 4.161 85 R HA 0.357 4.697 4.340 0.000 0.000 0.263 85 R C -2.259 174.257 176.300 0.358 0.000 0.956 85 R CA -1.315 55.001 56.100 0.361 0.000 1.014 85 R CB 0.481 30.939 30.300 0.263 0.000 1.296 85 R HN 0.737 nan 8.270 nan 0.000 0.586 86 F N 0.650 120.645 119.950 0.075 0.000 3.090 86 F HA 0.352 4.879 4.527 -0.000 0.000 0.324 86 F C 0.480 176.286 175.800 0.011 0.000 1.189 86 F CA -0.242 57.776 58.000 0.031 0.000 0.907 86 F CB 1.248 40.275 39.000 0.045 0.000 1.445 86 F HN 0.597 nan 8.300 nan 0.000 0.500 87 E N 0.066 119.622 120.200 -1.073 0.000 2.364 87 E HA 0.181 4.531 4.350 0.000 0.000 0.203 87 E C -0.268 175.944 176.600 -0.647 0.000 0.888 87 E CA 0.170 56.141 56.400 -0.715 0.000 0.989 87 E CB -0.026 29.314 29.700 -0.600 0.000 0.985 87 E HN 0.401 nan 8.360 nan 0.000 0.499 88 D N 0.244 120.031 120.400 -1.022 0.000 2.478 88 D HA 0.325 4.965 4.640 0.000 0.000 0.269 88 D C 0.730 177.037 176.300 0.012 0.000 1.232 88 D CA -0.118 53.702 54.000 -0.300 0.000 1.059 88 D CB 0.876 41.660 40.800 -0.026 0.000 1.104 88 D HN 0.129 nan 8.370 nan 0.000 0.566 89 G N 1.179 110.032 108.800 0.088 0.000 3.180 89 G HA2 0.145 4.105 3.960 0.000 0.000 0.246 89 G HA3 0.145 4.105 3.960 0.000 0.000 0.246 89 G C -0.077 174.931 174.900 0.181 0.000 0.939 89 G CA 0.250 45.415 45.100 0.108 0.000 1.920 89 G HN 0.126 nan 8.290 nan 0.000 0.612 90 K N -0.529 120.062 120.400 0.319 0.000 2.536 90 K HA 0.312 4.632 4.320 0.000 0.000 0.269 90 K C 0.317 177.112 176.600 0.325 0.000 0.965 90 K CA -0.916 55.547 56.287 0.294 0.000 0.860 90 K CB 2.261 34.898 32.500 0.230 0.000 1.423 90 K HN 0.089 nan 8.250 nan 0.000 0.438 91 K N 0.351 120.866 120.400 0.192 0.000 2.020 91 K HA 0.109 4.429 4.320 0.000 0.000 0.206 91 K C -0.411 176.319 176.600 0.216 0.000 1.038 91 K CA 0.748 57.174 56.287 0.232 0.000 0.947 91 K CB 0.137 32.772 32.500 0.223 0.000 0.744 91 K HN 0.367 nan 8.250 nan 0.000 0.442 92 V N 1.263 121.215 119.914 0.062 0.000 3.553 92 V HA -0.254 3.866 4.120 0.000 0.000 0.508 92 V C -0.509 175.569 176.094 -0.028 0.000 0.682 92 V CA 0.590 62.845 62.300 -0.076 0.000 2.060 92 V CB -0.678 30.979 31.823 -0.277 0.000 2.485 92 V HN 0.470 nan 8.190 nan 0.000 0.510 93 R N 3.113 123.499 120.500 -0.191 0.000 2.700 93 R HA 0.945 5.285 4.340 0.000 0.000 0.253 93 R C -0.645 175.501 176.300 -0.257 0.000 1.091 93 R CA -0.324 55.522 56.100 -0.423 0.000 1.104 93 R CB 1.438 31.440 30.300 -0.497 0.000 1.202 93 R HN 0.880 nan 8.270 nan 0.000 0.532 94 F N -1.553 118.158 119.950 -0.400 0.000 2.639 94 F HA 0.387 4.914 4.527 0.000 0.000 0.320 94 F C -1.520 174.145 175.800 -0.225 0.000 1.128 94 F CA -1.612 56.155 58.000 -0.389 0.000 1.037 94 F CB 0.419 39.286 39.000 -0.221 0.000 1.288 94 F HN 0.145 nan 8.300 nan 0.000 0.463 95 F N 4.048 124.030 119.950 0.053 0.000 2.557 95 F HA 0.289 4.816 4.527 -0.000 0.000 0.384 95 F C 1.114 176.975 175.800 0.101 0.000 1.057 95 F CA -0.751 57.249 58.000 0.001 0.000 1.169 95 F CB 0.000 38.992 39.000 -0.014 0.000 1.070 95 F HN 0.387 nan 8.300 nan 0.000 0.554 96 K N 1.394 121.931 120.400 0.228 0.000 2.218 96 K HA -0.040 4.280 4.320 0.000 0.000 0.250 96 K C 1.344 178.042 176.600 0.164 0.000 1.024 96 K CA 0.999 57.408 56.287 0.203 0.000 0.842 96 K CB -0.214 32.351 32.500 0.108 0.000 1.041 96 K HN 0.821 nan 8.250 nan 0.000 0.522 97 S N -1.255 114.518 115.700 0.122 0.000 2.115 97 S HA -0.355 4.115 4.470 0.000 0.000 0.227 97 S C 0.552 175.197 174.600 0.074 0.000 1.127 97 S CA 2.089 60.336 58.200 0.079 0.000 1.645 97 S CB -1.825 61.407 63.200 0.053 0.000 2.159 97 S HN 0.863 nan 8.310 nan 0.000 0.584 98 N N -0.579 118.183 118.700 0.104 0.000 2.167 98 N HA 0.474 5.214 4.740 0.000 0.000 0.234 98 N C 0.176 175.730 175.510 0.073 0.000 1.312 98 N CA 0.213 53.309 53.050 0.077 0.000 0.861 98 N CB 0.972 39.504 38.487 0.075 0.000 1.217 98 N HN 0.523 nan 8.380 nan 0.000 0.504 99 S N 0.283 116.048 115.700 0.108 0.000 3.425 99 S HA -0.264 4.206 4.470 0.000 0.000 0.377 99 S C 1.196 175.803 174.600 0.012 0.000 0.989 99 S CA 1.195 59.408 58.200 0.021 0.000 1.183 99 S CB -1.224 61.873 63.200 -0.173 0.000 0.908 99 S HN 0.659 nan 8.310 nan 0.000 0.472 100 E N 1.627 121.881 120.200 0.090 0.000 2.114 100 E HA -0.154 4.196 4.350 0.000 0.000 0.199 100 E C 0.604 177.147 176.600 -0.096 0.000 1.008 100 E CA 1.891 58.301 56.400 0.017 0.000 0.810 100 E CB -0.459 29.311 29.700 0.116 0.000 0.739 100 E HN 0.701 nan 8.360 nan 0.000 0.456 101 T N -0.089 114.396 114.554 -0.115 0.000 3.173 101 T HA -0.232 4.118 4.350 0.000 0.000 0.441 101 T C -0.049 174.486 174.700 -0.274 0.000 0.771 101 T CA 0.542 62.570 62.100 -0.121 0.000 2.303 101 T CB -1.689 67.141 68.868 -0.064 0.000 1.682 101 T HN 0.345 nan 8.240 nan 0.000 0.651 102 I N 0.000 120.259 120.570 -0.518 0.000 2.984 102 I HA 0.000 4.170 4.170 0.000 0.000 0.288 102 I CA 0.000 61.027 61.300 -0.455 0.000 1.566 102 I CB 0.000 37.563 38.000 -0.727 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494