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 2qoz_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 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 51.873 52.037 -0.274 0.000 0.836 1 A CB 0.000 18.688 19.000 -0.521 0.000 0.831 2 A N 1.600 124.461 122.820 0.068 0.000 2.517 2 A HA 0.269 4.589 4.320 0.000 0.000 0.284 2 A C 1.213 178.879 177.584 0.137 0.000 1.195 2 A CA 0.846 52.934 52.037 0.085 0.000 0.873 2 A CB -0.497 18.529 19.000 0.043 0.000 1.055 2 A HN 0.447 nan 8.150 nan 0.000 0.538 3 K N 1.224 121.725 120.400 0.170 0.000 2.228 3 K HA -0.148 4.172 4.320 0.000 0.000 0.205 3 K C 0.140 176.718 176.600 -0.035 0.000 1.045 3 K CA 0.966 57.286 56.287 0.056 0.000 0.931 3 K CB -0.125 32.375 32.500 0.000 0.000 0.727 3 K HN 0.675 nan 8.250 nan 0.000 0.458 4 I N 2.199 122.767 120.570 -0.003 0.000 2.555 4 I HA 0.156 4.326 4.170 0.000 0.000 0.275 4 I C 0.370 176.491 176.117 0.007 0.000 1.082 4 I CA -0.423 60.869 61.300 -0.013 0.000 1.167 4 I CB 0.738 38.732 38.000 -0.011 0.000 1.312 4 I HN -0.012 nan 8.210 nan 0.000 0.493 5 R N 2.507 123.012 120.500 0.009 0.000 3.160 5 R HA 0.137 4.477 4.340 0.000 0.000 0.266 5 R C 1.316 177.625 176.300 0.014 0.000 1.167 5 R CA -0.282 55.828 56.100 0.016 0.000 1.124 5 R CB 0.400 30.711 30.300 0.017 0.000 1.034 5 R HN 0.423 nan 8.270 nan 0.000 0.536 6 R N 1.072 121.581 120.500 0.015 0.000 2.247 6 R HA -0.138 4.202 4.340 0.000 0.000 0.179 6 R C -0.218 176.093 176.300 0.017 0.000 0.910 6 R CA 1.893 58.002 56.100 0.014 0.000 1.095 6 R CB -0.952 29.355 30.300 0.013 0.000 0.663 6 R HN 0.634 nan 8.270 nan 0.000 0.538 7 D N 1.105 121.516 120.400 0.019 0.000 2.429 7 D HA 0.120 4.760 4.640 0.000 0.000 0.253 7 D C -1.076 175.244 176.300 0.032 0.000 1.294 7 D CA 0.443 54.457 54.000 0.024 0.000 1.063 7 D CB 0.137 40.950 40.800 0.022 0.000 1.096 7 D HN 0.193 nan 8.370 nan 0.000 0.516 8 D N 1.366 121.789 120.400 0.038 0.000 2.469 8 D HA 0.098 4.738 4.640 0.000 0.000 0.251 8 D C -0.246 176.100 176.300 0.077 0.000 1.173 8 D CA -0.734 53.298 54.000 0.053 0.000 0.882 8 D CB 1.082 41.904 40.800 0.036 0.000 1.129 8 D HN 0.190 nan 8.370 nan 0.000 0.549 9 E N 2.167 122.432 120.200 0.109 0.000 2.562 9 E HA 0.126 4.476 4.350 0.000 0.000 0.241 9 E C -0.373 176.340 176.600 0.189 0.000 1.136 9 E CA -0.187 56.304 56.400 0.152 0.000 0.952 9 E CB -0.017 29.814 29.700 0.219 0.000 0.975 9 E HN 0.241 nan 8.360 nan 0.000 0.494 10 V N 2.813 122.794 119.914 0.112 0.000 2.966 10 V HA 0.345 4.465 4.120 0.000 0.000 0.317 10 V C 0.990 177.104 176.094 0.033 0.000 1.070 10 V CA -0.779 61.578 62.300 0.094 0.000 1.008 10 V CB 1.599 33.450 31.823 0.046 0.000 1.070 10 V HN 0.702 nan 8.190 nan 0.000 0.457 11 I N 0.632 121.214 120.570 0.020 0.000 3.172 11 I HA 0.292 4.462 4.170 0.000 0.000 0.278 11 I C 0.413 176.499 176.117 -0.052 0.000 1.174 11 I CA 0.831 62.085 61.300 -0.076 0.000 1.445 11 I CB 1.132 39.099 38.000 -0.055 0.000 1.175 11 I HN 0.726 nan 8.210 nan 0.000 0.447 12 V N 1.329 121.234 119.914 -0.015 0.000 3.494 12 V HA -0.263 3.857 4.120 0.000 0.000 0.500 12 V C -0.819 175.266 176.094 -0.015 0.000 0.682 12 V CA -0.050 62.241 62.300 -0.015 0.000 2.050 12 V CB -0.892 30.917 31.823 -0.023 0.000 2.483 12 V HN 0.303 nan 8.190 nan 0.000 0.507 13 L N 3.602 124.820 121.223 -0.009 0.000 2.613 13 L HA 0.687 5.027 4.340 0.000 0.000 0.275 13 L C -0.101 176.765 176.870 -0.007 0.000 1.453 13 L CA 0.947 55.783 54.840 -0.007 0.000 0.725 13 L CB 1.385 43.443 42.059 -0.001 0.000 1.013 13 L HN 0.932 nan 8.230 nan 0.000 0.520 14 T N -1.475 113.073 114.554 -0.009 0.000 2.572 14 T HA 0.754 5.104 4.350 0.000 0.000 0.274 14 T C 0.275 174.969 174.700 -0.009 0.000 0.949 14 T CA 0.105 62.200 62.100 -0.008 0.000 1.126 14 T CB 1.054 69.918 68.868 -0.007 0.000 1.478 14 T HN 0.307 nan 8.240 nan 0.000 0.492 15 G N 0.417 109.212 108.800 -0.008 0.000 2.621 15 G HA2 0.470 4.430 3.960 0.000 0.000 0.271 15 G HA3 0.470 4.430 3.960 0.000 0.000 0.271 15 G C 0.128 175.023 174.900 -0.009 0.000 1.236 15 G CA 0.063 45.159 45.100 -0.008 0.000 0.958 15 G HN 0.856 nan 8.290 nan 0.000 0.512 16 K N -0.774 119.621 120.400 -0.009 0.000 3.478 16 K HA -0.234 4.086 4.320 0.000 0.000 0.200 16 K C 0.487 177.079 176.600 -0.013 0.000 0.746 16 K CA 2.180 58.461 56.287 -0.009 0.000 0.572 16 K CB -1.559 30.936 32.500 -0.008 0.000 0.767 16 K HN 0.561 nan 8.250 nan 0.000 0.790 17 D N 3.159 123.551 120.400 -0.014 0.000 2.600 17 D HA 0.080 4.720 4.640 0.000 0.000 0.226 17 D C 1.200 177.487 176.300 -0.022 0.000 1.119 17 D CA 0.131 54.119 54.000 -0.019 0.000 1.051 17 D CB 0.512 41.300 40.800 -0.019 0.000 1.106 17 D HN 0.175 nan 8.370 nan 0.000 0.491 18 K N 1.051 121.438 120.400 -0.022 0.000 2.008 18 K HA -0.060 4.260 4.320 0.000 0.000 0.226 18 K C 1.149 177.730 176.600 -0.030 0.000 0.994 18 K CA 0.757 57.031 56.287 -0.022 0.000 1.069 18 K CB -0.606 31.882 32.500 -0.019 0.000 0.760 18 K HN 0.353 nan 8.250 nan 0.000 0.465 19 G N 2.650 111.428 108.800 -0.036 0.000 3.458 19 G HA2 0.095 4.055 3.960 0.000 0.000 0.256 19 G HA3 0.095 4.055 3.960 0.000 0.000 0.256 19 G C 0.199 175.051 174.900 -0.080 0.000 0.938 19 G CA -0.185 44.883 45.100 -0.053 0.000 1.890 19 G HN 0.186 nan 8.290 nan 0.000 0.639 20 K N 0.429 120.783 120.400 -0.077 0.000 2.918 20 K HA 0.648 4.968 4.320 0.000 0.000 0.318 20 K C 0.564 177.078 176.600 -0.144 0.000 0.995 20 K CA -0.611 55.620 56.287 -0.093 0.000 1.187 20 K CB 0.400 32.863 32.500 -0.061 0.000 1.413 20 K HN 0.264 nan 8.250 nan 0.000 0.556 21 R N -1.214 119.210 120.500 -0.126 0.000 2.633 21 R HA 0.499 4.839 4.340 0.000 0.000 0.256 21 R C -1.368 174.888 176.300 -0.073 0.000 1.131 21 R CA -0.258 55.748 56.100 -0.156 0.000 0.994 21 R CB 1.462 31.594 30.300 -0.279 0.000 1.261 21 R HN 0.793 nan 8.270 nan 0.000 0.446 22 G N 2.189 110.970 108.800 -0.032 0.000 2.489 22 G HA2 0.318 4.278 3.960 0.000 0.000 0.291 22 G HA3 0.318 4.278 3.960 0.000 0.000 0.291 22 G C -1.900 173.016 174.900 0.026 0.000 1.487 22 G CA -0.883 44.217 45.100 -0.001 0.000 0.795 22 G HN 0.239 nan 8.290 nan 0.000 0.513 23 K N 0.494 120.912 120.400 0.029 0.000 2.248 23 K HA 0.509 4.829 4.320 0.000 0.000 0.281 23 K C 0.227 176.842 176.600 0.026 0.000 1.054 23 K CA -0.503 55.805 56.287 0.036 0.000 0.903 23 K CB 1.755 34.275 32.500 0.035 0.000 1.077 23 K HN 0.309 nan 8.250 nan 0.000 0.474 24 V N 5.482 125.413 119.914 0.027 0.000 2.434 24 V HA -0.087 4.033 4.120 0.000 0.000 0.281 24 V C 1.365 177.469 176.094 0.017 0.000 1.005 24 V CA 0.323 62.634 62.300 0.019 0.000 1.089 24 V CB -0.073 31.761 31.823 0.019 0.000 0.978 24 V HN 0.708 nan 8.190 nan 0.000 0.474 25 K N 4.036 124.444 120.400 0.013 0.000 1.985 25 K HA -0.054 4.266 4.320 0.000 0.000 0.210 25 K C 0.551 177.157 176.600 0.010 0.000 1.047 25 K CA 1.608 57.902 56.287 0.011 0.000 0.932 25 K CB 0.012 32.517 32.500 0.009 0.000 0.716 25 K HN 0.961 nan 8.250 nan 0.000 0.439 26 N N -0.749 117.956 118.700 0.009 0.000 2.648 26 N HA 0.102 4.842 4.740 0.000 0.000 0.272 26 N C -1.250 174.265 175.510 0.007 0.000 1.118 26 N CA -0.488 52.567 53.050 0.008 0.000 0.973 26 N CB 1.834 40.325 38.487 0.007 0.000 1.565 26 N HN -0.180 nan 8.380 nan 0.000 0.542 27 V N 3.472 123.390 119.914 0.007 0.000 2.637 27 V HA 0.309 4.429 4.120 0.000 0.000 0.296 27 V C -0.078 176.019 176.094 0.005 0.000 1.046 27 V CA -0.026 62.278 62.300 0.006 0.000 1.066 27 V CB 0.529 32.356 31.823 0.007 0.000 0.968 27 V HN 0.586 nan 8.190 nan 0.000 0.483 28 L N 6.317 127.542 121.223 0.004 0.000 2.325 28 L HA 0.385 4.725 4.340 0.000 0.000 0.279 28 L C 1.732 178.604 176.870 0.002 0.000 1.054 28 L CA 0.053 54.895 54.840 0.003 0.000 0.804 28 L CB 1.774 43.835 42.059 0.002 0.000 1.200 28 L HN 0.927 nan 8.230 nan 0.000 0.436 29 S N -0.078 115.623 115.700 0.001 0.000 2.407 29 S HA -0.249 4.221 4.470 0.000 0.000 0.235 29 S C 1.963 176.563 174.600 -0.000 0.000 1.036 29 S CA 1.441 59.641 58.200 0.000 0.000 1.013 29 S CB -0.589 62.610 63.200 -0.001 0.000 0.820 29 S HN 0.857 nan 8.310 nan 0.000 0.476 30 S N 1.459 117.159 115.700 0.000 0.000 2.387 30 S HA 0.152 4.622 4.470 0.000 0.000 0.230 30 S C 1.854 176.454 174.600 -0.000 0.000 1.035 30 S CA 1.577 59.776 58.200 -0.000 0.000 1.014 30 S CB -1.086 62.114 63.200 -0.000 0.000 0.836 30 S HN 1.557 nan 8.310 nan 0.000 0.466 31 G N 0.387 109.188 108.800 0.001 0.000 2.705 31 G HA2 -0.117 3.843 3.960 0.000 0.000 0.193 31 G HA3 -0.117 3.843 3.960 0.000 0.000 0.193 31 G C -0.169 174.732 174.900 0.002 0.000 1.015 31 G CA -0.273 44.828 45.100 0.001 0.000 0.743 31 G HN 0.566 nan 8.290 nan 0.000 0.476 32 K N 1.268 121.669 120.400 0.001 0.000 2.298 32 K HA 0.554 4.874 4.320 0.000 0.000 0.280 32 K C 0.351 176.952 176.600 0.002 0.000 1.032 32 K CA 0.004 56.291 56.287 0.001 0.000 0.958 32 K CB 2.326 34.826 32.500 0.000 0.000 0.978 32 K HN 0.603 nan 8.250 nan 0.000 0.472 33 V N 0.725 120.641 119.914 0.003 0.000 2.581 33 V HA 0.515 4.635 4.120 0.000 0.000 0.303 33 V C -0.223 175.873 176.094 0.004 0.000 1.041 33 V CA -0.964 61.339 62.300 0.004 0.000 0.907 33 V CB 1.130 32.956 31.823 0.005 0.000 0.994 33 V HN 0.590 nan 8.190 nan 0.000 0.442 34 I N 4.714 125.287 120.570 0.005 0.000 2.291 34 I HA 0.381 4.551 4.170 0.000 0.000 0.290 34 I C -0.165 175.955 176.117 0.006 0.000 1.050 34 I CA -0.563 60.740 61.300 0.005 0.000 1.245 34 I CB 1.256 39.258 38.000 0.005 0.000 1.405 34 I HN 0.440 nan 8.210 nan 0.000 0.478 35 V N 4.776 124.693 119.914 0.005 0.000 2.567 35 V HA 0.133 4.253 4.120 0.000 0.000 0.289 35 V C 0.490 176.586 176.094 0.004 0.000 1.049 35 V CA -0.730 61.573 62.300 0.006 0.000 0.969 35 V CB 1.495 33.320 31.823 0.003 0.000 0.995 35 V HN 0.668 nan 8.190 nan 0.000 0.471 36 E N 3.343 123.546 120.200 0.007 0.000 2.498 36 E HA 0.288 4.638 4.350 0.000 0.000 0.252 36 E C 0.913 177.513 176.600 0.001 0.000 1.025 36 E CA 1.052 57.456 56.400 0.005 0.000 0.938 36 E CB -0.208 29.497 29.700 0.008 0.000 0.947 36 E HN 1.108 nan 8.360 nan 0.000 0.478 37 G N 4.692 113.492 108.800 0.000 0.000 2.325 37 G HA2 -0.240 3.720 3.960 0.000 0.000 0.274 37 G HA3 -0.240 3.720 3.960 0.000 0.000 0.274 37 G C 0.304 175.200 174.900 -0.006 0.000 0.921 37 G CA 0.564 45.663 45.100 -0.002 0.000 1.340 37 G HN 0.620 nan 8.290 nan 0.000 0.447 38 I N -0.784 119.783 120.570 -0.005 0.000 4.916 38 I HA 0.330 4.500 4.170 0.000 0.000 0.335 38 I C 0.927 177.040 176.117 -0.006 0.000 1.274 38 I CA 0.094 61.389 61.300 -0.008 0.000 1.365 38 I CB 0.689 38.684 38.000 -0.008 0.000 1.395 38 I HN 0.204 nan 8.210 nan 0.000 0.485 39 N N 0.265 118.964 118.700 -0.003 0.000 2.451 39 N HA 0.327 5.067 4.740 0.000 0.000 0.271 39 N C -0.917 174.594 175.510 0.001 0.000 1.410 39 N CA -0.224 52.825 53.050 -0.001 0.000 0.884 39 N CB 0.395 38.881 38.487 -0.001 0.000 1.332 39 N HN -0.003 nan 8.380 nan 0.000 0.498 40 L N 0.658 121.882 121.223 0.002 0.000 2.514 40 L HA 0.152 4.492 4.340 0.000 0.000 0.280 40 L C 0.459 177.334 176.870 0.008 0.000 1.223 40 L CA 0.115 54.958 54.840 0.005 0.000 0.864 40 L CB 0.039 42.100 42.059 0.004 0.000 1.118 40 L HN -0.014 nan 8.230 nan 0.000 0.494 41 V N -0.616 119.307 119.914 0.014 0.000 2.817 41 V HA 0.489 4.609 4.120 0.000 0.000 0.303 41 V C -0.485 175.631 176.094 0.037 0.000 1.151 41 V CA -1.420 60.892 62.300 0.021 0.000 0.929 41 V CB 1.632 33.465 31.823 0.017 0.000 1.030 41 V HN 0.544 nan 8.190 nan 0.000 0.427 42 K N 3.395 123.826 120.400 0.052 0.000 2.395 42 K HA 0.301 4.621 4.320 0.000 0.000 0.283 42 K C 0.018 176.707 176.600 0.147 0.000 1.068 42 K CA 0.369 56.705 56.287 0.081 0.000 1.039 42 K CB 0.151 32.708 32.500 0.093 0.000 0.924 42 K HN 0.595 nan 8.250 nan 0.000 0.468 43 K N 2.183 122.662 120.400 0.132 0.000 2.123 43 K HA 0.207 4.527 4.320 0.000 0.000 0.259 43 K C -0.802 175.953 176.600 0.258 0.000 0.960 43 K CA -0.817 55.576 56.287 0.176 0.000 0.872 43 K CB 1.010 33.559 32.500 0.082 0.000 1.079 43 K HN 0.486 nan 8.250 nan 0.000 0.440 44 H N 2.019 121.088 119.070 -0.001 0.000 2.638 44 H HA 0.108 4.664 4.556 -0.000 0.000 0.242 44 H C -0.072 175.256 175.328 -0.001 0.000 1.610 44 H CA -0.315 55.732 56.048 -0.001 0.000 1.275 44 H CB 0.290 30.051 29.762 -0.001 0.000 1.583 44 H HN 0.157 nan 8.280 nan 0.000 0.556 45 Q N 2.890 122.736 119.800 0.076 0.000 2.300 45 Q HA -0.016 4.324 4.340 0.000 0.000 0.262 45 Q C -0.010 176.008 176.000 0.031 0.000 1.109 45 Q CA -0.056 55.774 55.803 0.044 0.000 0.905 45 Q CB 0.249 29.001 28.738 0.023 0.000 1.280 45 Q HN 0.532 nan 8.270 nan 0.000 0.426 46 K N 6.938 127.360 120.400 0.036 0.000 2.368 46 K HA 0.218 4.538 4.320 0.000 0.000 0.282 46 K C -2.179 174.429 176.600 0.015 0.000 1.035 46 K CA -1.277 55.025 56.287 0.025 0.000 0.973 46 K CB 0.579 33.095 32.500 0.027 0.000 0.957 46 K HN 0.354 nan 8.250 nan 0.000 0.474 47 P HA -0.076 nan 4.420 nan 0.000 0.268 47 P C -0.516 176.787 177.300 0.006 0.000 1.205 47 P CA -0.229 62.874 63.100 0.005 0.000 0.771 47 P CB 1.063 32.765 31.700 0.002 0.000 0.858 48 V N 4.851 124.768 119.914 0.005 0.000 2.217 48 V HA 0.239 4.359 4.120 0.000 0.000 0.264 48 V C -2.297 173.799 176.094 0.003 0.000 1.107 48 V CA -2.744 59.559 62.300 0.005 0.000 0.913 48 V CB 0.027 31.853 31.823 0.005 0.000 1.153 48 V HN 0.378 nan 8.190 nan 0.000 0.469 49 P HA 0.050 nan 4.420 nan 0.000 0.245 49 P C 0.108 177.409 177.300 0.002 0.000 1.123 49 P CA 1.166 64.267 63.100 0.002 0.000 0.853 49 P CB 0.121 31.822 31.700 0.002 0.000 0.786 50 A N 3.534 126.355 122.820 0.001 0.000 2.331 50 A HA 0.257 4.577 4.320 0.000 0.000 0.222 50 A C -0.010 177.575 177.584 0.001 0.000 2.613 50 A CA -0.380 51.657 52.037 0.001 0.000 1.791 50 A CB -0.962 18.039 19.000 0.002 0.000 0.519 50 A HN 0.460 nan 8.150 nan 0.000 0.763 51 L N -1.225 119.999 121.223 0.001 0.000 0.588 51 L HA -0.320 4.020 4.340 0.000 0.000 0.356 51 L C 0.563 177.433 176.870 0.000 0.000 0.994 51 L CA 1.053 55.893 54.840 0.000 0.000 1.223 51 L CB -0.155 41.904 42.059 0.000 0.000 0.021 51 L HN 0.817 nan 8.230 nan 0.000 0.092 52 N N -0.542 118.158 118.700 0.000 0.000 2.650 52 N HA -0.210 4.530 4.740 0.000 0.000 0.249 52 N C -0.270 175.240 175.510 0.000 0.000 1.155 52 N CA 1.580 54.630 53.050 0.000 0.000 0.747 52 N CB -0.870 37.617 38.487 0.000 0.000 1.132 52 N HN 0.591 nan 8.380 nan 0.000 0.564 53 Q N 0.084 119.884 119.800 0.000 0.000 2.425 53 Q HA 0.360 4.700 4.340 0.000 0.000 0.254 53 Q C -1.711 174.289 176.000 -0.001 0.000 1.032 53 Q CA -1.416 54.388 55.803 0.001 0.000 0.798 53 Q CB 1.663 30.402 28.738 0.001 0.000 1.210 53 Q HN 0.059 nan 8.270 nan 0.000 0.491 54 P HA -0.010 nan 4.420 nan 0.000 0.202 54 P C 0.180 177.477 177.300 -0.005 0.000 1.189 54 P CA 1.330 64.427 63.100 -0.004 0.000 0.921 54 P CB -0.129 31.568 31.700 -0.004 0.000 0.756 55 G N -0.290 108.508 108.800 -0.004 0.000 2.963 55 G HA2 0.231 4.191 3.960 0.000 0.000 0.262 55 G HA3 0.231 4.191 3.960 0.000 0.000 0.262 55 G C 0.036 174.928 174.900 -0.014 0.000 1.043 55 G CA -0.236 44.862 45.100 -0.004 0.000 1.223 55 G HN 0.757 nan 8.290 nan 0.000 0.574 56 G N -0.734 108.054 108.800 -0.020 0.000 3.085 56 G HA2 0.725 4.685 3.960 0.000 0.000 0.264 56 G HA3 0.725 4.685 3.960 0.000 0.000 0.264 56 G C -0.502 174.362 174.900 -0.061 0.000 1.206 56 G CA -0.738 44.337 45.100 -0.041 0.000 0.809 56 G HN 0.809 nan 8.290 nan 0.000 0.592 57 I N 2.069 122.588 120.570 -0.084 0.000 2.442 57 I HA 0.270 4.440 4.170 0.000 0.000 0.279 57 I C 0.272 176.363 176.117 -0.043 0.000 1.081 57 I CA -0.449 60.786 61.300 -0.108 0.000 1.197 57 I CB 0.964 38.847 38.000 -0.195 0.000 1.394 57 I HN 0.034 nan 8.210 nan 0.000 0.488 58 V N 4.477 124.385 119.914 -0.010 0.000 3.751 58 V HA 0.190 4.310 4.120 0.000 0.000 0.279 58 V C 0.448 176.550 176.094 0.013 0.000 1.010 58 V CA -0.272 62.029 62.300 0.003 0.000 1.015 58 V CB 0.809 32.639 31.823 0.011 0.000 1.240 58 V HN 0.766 nan 8.190 nan 0.000 0.438 59 E N 0.142 120.350 120.200 0.013 0.000 2.683 59 E HA 0.342 4.692 4.350 0.000 0.000 0.389 59 E C -1.172 175.435 176.600 0.012 0.000 1.040 59 E CA -0.358 56.052 56.400 0.016 0.000 0.739 59 E CB 0.744 30.451 29.700 0.011 0.000 1.597 59 E HN 0.596 nan 8.360 nan 0.000 0.381 60 K N 0.984 121.393 120.400 0.014 0.000 2.354 60 K HA 0.391 4.711 4.320 0.000 0.000 0.238 60 K C 0.140 176.745 176.600 0.009 0.000 1.068 60 K CA -0.649 55.644 56.287 0.010 0.000 0.925 60 K CB 0.708 33.214 32.500 0.010 0.000 1.286 60 K HN 0.264 nan 8.250 nan 0.000 0.500 61 E N -0.313 119.891 120.200 0.007 0.000 2.816 61 E HA 0.272 4.622 4.350 0.000 0.000 0.260 61 E C -0.088 176.515 176.600 0.005 0.000 1.414 61 E CA -0.017 56.386 56.400 0.005 0.000 1.074 61 E CB 0.307 30.009 29.700 0.004 0.000 1.123 61 E HN 0.561 nan 8.360 nan 0.000 0.664 62 A N -1.276 121.546 122.820 0.003 0.000 2.377 62 A HA 0.520 4.840 4.320 0.000 0.000 0.174 62 A C 0.271 177.856 177.584 0.001 0.000 1.663 62 A CA 0.782 52.821 52.037 0.002 0.000 1.219 62 A CB 0.021 19.022 19.000 0.001 0.000 1.499 62 A HN 1.165 nan 8.150 nan 0.000 0.481 63 A N -1.179 121.641 122.820 0.001 0.000 2.436 63 A HA 0.133 4.453 4.320 0.000 0.000 0.686 63 A C -0.530 177.054 177.584 -0.000 0.000 0.139 63 A CA 0.779 52.816 52.037 0.001 0.000 0.026 63 A CB -1.431 17.570 19.000 0.002 0.000 3.974 63 A HN 1.976 nan 8.150 nan 0.000 0.548 64 I N 0.732 121.302 120.570 -0.001 0.000 2.969 64 I HA 0.533 4.703 4.170 0.000 0.000 0.307 64 I C 0.071 176.187 176.117 -0.001 0.000 1.149 64 I CA -0.625 60.675 61.300 -0.002 0.000 1.008 64 I CB 1.863 39.862 38.000 -0.003 0.000 1.232 64 I HN 0.836 nan 8.210 nan 0.000 0.435 65 Q N 4.701 124.500 119.800 -0.001 0.000 2.264 65 Q HA -0.012 4.328 4.340 0.000 0.000 0.296 65 Q C 1.356 177.356 176.000 -0.001 0.000 1.103 65 Q CA 0.351 56.154 55.803 -0.001 0.000 0.967 65 Q CB 0.256 28.993 28.738 -0.001 0.000 1.090 65 Q HN 0.744 nan 8.270 nan 0.000 0.379 66 V N 3.703 123.617 119.914 -0.000 0.000 2.428 66 V HA -0.321 3.799 4.120 0.000 0.000 0.255 66 V C 2.108 178.200 176.094 -0.003 0.000 1.080 66 V CA 2.711 65.011 62.300 -0.001 0.000 1.083 66 V CB -0.501 31.322 31.823 0.001 0.000 0.665 66 V HN 0.958 nan 8.190 nan 0.000 0.461 67 S N -0.616 115.082 115.700 -0.003 0.000 2.584 67 S HA -0.111 4.359 4.470 0.000 0.000 0.240 67 S C 1.498 176.095 174.600 -0.005 0.000 0.975 67 S CA 1.333 59.530 58.200 -0.004 0.000 0.949 67 S CB -0.654 62.545 63.200 -0.002 0.000 0.761 67 S HN 0.783 nan 8.310 nan 0.000 0.536 68 N N 1.017 119.715 118.700 -0.004 0.000 2.482 68 N HA 0.133 4.873 4.740 0.000 0.000 0.179 68 N C 1.157 176.665 175.510 -0.003 0.000 1.039 68 N CA 1.011 54.059 53.050 -0.004 0.000 0.884 68 N CB 0.328 38.813 38.487 -0.004 0.000 1.113 68 N HN 0.532 nan 8.380 nan 0.000 0.440 69 V N -0.550 119.362 119.914 -0.002 0.000 3.751 69 V HA 0.795 4.915 4.120 0.000 0.000 0.274 69 V C 0.077 176.174 176.094 0.006 0.000 0.960 69 V CA -0.691 61.611 62.300 0.002 0.000 0.960 69 V CB 0.508 32.334 31.823 0.005 0.000 1.244 69 V HN 0.186 nan 8.190 nan 0.000 0.417 70 A N 0.585 123.418 122.820 0.021 0.000 2.573 70 A HA 0.569 4.889 4.320 0.000 0.000 0.299 70 A C -0.633 177.002 177.584 0.085 0.000 1.060 70 A CA -0.496 51.559 52.037 0.031 0.000 0.736 70 A CB 0.577 19.604 19.000 0.044 0.000 1.280 70 A HN 1.669 nan 8.150 nan 0.000 0.401 71 I N 0.352 120.957 120.570 0.059 0.000 2.581 71 I HA 0.360 4.530 4.170 0.000 0.000 0.285 71 I C -0.196 176.183 176.117 0.436 0.000 1.129 71 I CA 0.030 61.424 61.300 0.156 0.000 1.397 71 I CB -0.034 37.933 38.000 -0.055 0.000 1.399 71 I HN 0.522 nan 8.210 nan 0.000 0.537 72 F N 7.965 128.041 119.950 0.210 0.000 2.444 72 F HA 0.251 4.778 4.527 -0.000 0.000 0.360 72 F C 1.290 177.149 175.800 0.098 0.000 1.106 72 F CA -1.276 56.812 58.000 0.146 0.000 1.170 72 F CB 0.524 39.559 39.000 0.058 0.000 1.113 72 F HN 0.672 nan 8.300 nan 0.000 0.521 73 N N 4.805 123.166 118.700 -0.565 0.000 2.392 73 N HA 0.209 4.949 4.740 0.000 0.000 0.177 73 N C 1.318 176.240 175.510 -0.981 0.000 1.066 73 N CA 0.523 52.978 53.050 -0.991 0.000 0.895 73 N CB 0.186 37.626 38.487 -1.746 0.000 0.988 73 N HN 0.728 nan 8.380 nan 0.000 0.457 74 A N 0.733 122.631 122.820 -1.537 0.000 3.292 74 A HA -0.378 3.942 4.320 0.000 0.000 0.241 74 A C 1.959 179.244 177.584 -0.498 0.000 0.569 74 A CA 1.632 52.971 52.037 -1.163 0.000 1.149 74 A CB -2.406 16.140 19.000 -0.758 0.000 1.321 74 A HN 0.741 nan 8.150 nan 0.000 0.679 75 A N -2.078 120.464 122.820 -0.463 0.000 2.172 75 A HA 0.291 4.611 4.320 0.000 0.000 0.216 75 A C 1.637 179.090 177.584 -0.219 0.000 1.154 75 A CA 2.425 54.288 52.037 -0.291 0.000 0.701 75 A CB -0.524 18.299 19.000 -0.295 0.000 0.789 75 A HN 1.243 nan 8.150 nan 0.000 0.465 76 T N -2.395 112.016 114.554 -0.238 0.000 3.130 76 T HA 0.389 4.739 4.350 0.000 0.000 0.288 76 T C 1.002 175.690 174.700 -0.021 0.000 0.936 76 T CA 0.396 62.428 62.100 -0.114 0.000 0.897 76 T CB 0.548 69.351 68.868 -0.108 0.000 1.178 76 T HN 1.357 nan 8.240 nan 0.000 0.543 77 G N 2.454 111.256 108.800 0.003 0.000 2.323 77 G HA2 -0.229 3.731 3.960 0.000 0.000 0.292 77 G HA3 -0.229 3.731 3.960 0.000 0.000 0.292 77 G C 0.075 175.194 174.900 0.366 0.000 1.040 77 G CA 0.969 46.253 45.100 0.307 0.000 0.942 77 G HN 0.466 nan 8.290 nan 0.000 0.506 78 K N -1.810 118.808 120.400 0.363 0.000 2.398 78 K HA 0.777 5.097 4.320 0.000 0.000 0.264 78 K C -1.150 175.641 176.600 0.319 0.000 0.766 78 K CA 0.188 56.653 56.287 0.296 0.000 0.607 78 K CB 0.339 32.928 32.500 0.148 0.000 1.312 78 K HN 1.212 nan 8.250 nan 0.000 0.334 79 A N 0.867 123.838 122.820 0.252 0.000 2.435 79 A HA 0.639 4.959 4.320 0.000 0.000 0.304 79 A C -1.715 176.026 177.584 0.262 0.000 1.064 79 A CA -0.390 51.850 52.037 0.338 0.000 0.727 79 A CB 1.198 20.332 19.000 0.224 0.000 1.284 79 A HN 0.456 nan 8.150 nan 0.000 0.415 80 D N 2.269 122.884 120.400 0.358 0.000 2.607 80 D HA 0.301 4.941 4.640 0.000 0.000 0.318 80 D C 0.669 176.894 176.300 -0.125 0.000 1.212 80 D CA -0.191 53.905 54.000 0.160 0.000 0.861 80 D CB 0.330 41.332 40.800 0.337 0.000 1.064 80 D HN 0.606 nan 8.370 nan 0.000 0.500 81 R N -0.827 119.580 120.500 -0.154 0.000 3.657 81 R HA -0.261 4.079 4.340 0.000 0.000 0.533 81 R C 0.421 176.439 176.300 -0.470 0.000 0.241 81 R CA 1.020 56.969 56.100 -0.252 0.000 1.659 81 R CB -1.642 28.530 30.300 -0.214 0.000 0.920 81 R HN 0.223 nan 8.270 nan 0.000 0.599 82 V N -1.218 118.362 119.914 -0.556 0.000 5.317 82 V HA 0.389 4.509 4.120 0.000 0.000 0.120 82 V C 0.759 176.203 176.094 -1.084 0.000 1.105 82 V CA 0.641 62.470 62.300 -0.785 0.000 1.161 82 V CB -0.440 30.963 31.823 -0.702 0.000 1.653 82 V HN 1.376 nan 8.190 nan 0.000 0.610 83 G N 0.838 109.007 108.800 -1.052 0.000 2.755 83 G HA2 -0.083 3.877 3.960 0.000 0.000 0.686 83 G HA3 -0.083 3.877 3.960 0.000 0.000 0.686 83 G C -1.137 173.187 174.900 -0.960 0.000 1.427 83 G CA -0.152 44.353 45.100 -0.991 0.000 0.873 83 G HN 0.547 nan 8.290 nan 0.000 0.580 84 F N 1.329 121.454 119.950 0.292 0.000 2.578 84 F HA 0.975 5.502 4.527 0.000 0.000 0.311 84 F C 0.491 176.519 175.800 0.379 0.000 1.094 84 F CA -0.925 57.268 58.000 0.321 0.000 0.923 84 F CB 2.584 41.667 39.000 0.139 0.000 1.230 84 F HN 0.708 nan 8.300 nan 0.000 0.450 85 R N 2.267 123.046 120.500 0.465 0.000 5.088 85 R HA 0.230 4.570 4.340 0.000 0.000 0.249 85 R C -1.926 174.547 176.300 0.287 0.000 0.938 85 R CA -1.210 55.043 56.100 0.255 0.000 1.284 85 R CB 0.054 30.380 30.300 0.042 0.000 1.230 85 R HN 0.784 nan 8.270 nan 0.000 0.675 86 F N 1.733 121.712 119.950 0.049 0.000 2.110 86 F HA 0.388 4.915 4.527 0.000 0.000 0.213 86 F C 0.344 176.149 175.800 0.008 0.000 1.314 86 F CA 0.492 58.511 58.000 0.033 0.000 1.173 86 F CB 0.586 39.620 39.000 0.057 0.000 2.044 86 F HN 0.543 nan 8.300 nan 0.000 0.118 87 E N -0.644 119.120 120.200 -0.727 0.000 2.626 87 E HA 0.260 4.610 4.350 0.000 0.000 0.198 87 E C -1.059 175.325 176.600 -0.361 0.000 0.943 87 E CA -0.251 55.775 56.400 -0.623 0.000 1.515 87 E CB 0.483 29.675 29.700 -0.846 0.000 1.677 87 E HN 0.204 nan 8.360 nan 0.000 0.897 88 D N -0.283 120.002 120.400 -0.192 0.000 2.689 88 D HA 0.421 5.061 4.640 0.000 0.000 0.255 88 D C 1.272 177.670 176.300 0.163 0.000 1.113 88 D CA -0.235 53.797 54.000 0.053 0.000 1.115 88 D CB 0.989 41.882 40.800 0.154 0.000 1.334 88 D HN 0.047 nan 8.370 nan 0.000 0.621 89 G N -0.146 108.729 108.800 0.124 0.000 2.517 89 G HA2 -0.237 3.723 3.960 0.000 0.000 0.222 89 G HA3 -0.237 3.723 3.960 0.000 0.000 0.222 89 G C 0.306 175.287 174.900 0.134 0.000 1.109 89 G CA 0.898 46.060 45.100 0.103 0.000 0.746 89 G HN 0.271 nan 8.290 nan 0.000 0.576 90 K N 0.788 121.310 120.400 0.203 0.000 2.363 90 K HA 0.179 4.499 4.320 0.000 0.000 0.289 90 K C 1.044 177.775 176.600 0.218 0.000 1.063 90 K CA -0.223 56.160 56.287 0.161 0.000 0.967 90 K CB 1.432 33.977 32.500 0.075 0.000 0.987 90 K HN 0.102 nan 8.250 nan 0.000 0.473 91 K N 2.018 122.514 120.400 0.160 0.000 2.020 91 K HA -0.163 4.157 4.320 0.000 0.000 0.212 91 K C -0.292 176.466 176.600 0.263 0.000 1.050 91 K CA 1.142 57.555 56.287 0.210 0.000 0.929 91 K CB 0.023 32.623 32.500 0.167 0.000 0.714 91 K HN 0.443 nan 8.250 nan 0.000 0.443 92 V N 0.960 120.978 119.914 0.173 0.000 3.480 92 V HA -0.240 3.880 4.120 0.000 0.000 0.494 92 V C -0.648 175.555 176.094 0.180 0.000 0.682 92 V CA 0.653 63.007 62.300 0.089 0.000 2.039 92 V CB -0.891 30.883 31.823 -0.082 0.000 2.474 92 V HN 0.427 nan 8.190 nan 0.000 0.505 93 R N 4.607 125.139 120.500 0.053 0.000 2.298 93 R HA 0.576 4.916 4.340 0.000 0.000 0.310 93 R C -0.111 176.151 176.300 -0.063 0.000 1.068 93 R CA -0.245 55.755 56.100 -0.166 0.000 0.957 93 R CB 0.619 30.708 30.300 -0.351 0.000 1.003 93 R HN 0.710 nan 8.270 nan 0.000 0.454 94 F N 0.893 120.744 119.950 -0.166 0.000 2.332 94 F HA 0.374 4.901 4.527 0.000 0.000 0.368 94 F C -0.459 175.304 175.800 -0.062 0.000 1.110 94 F CA -1.551 56.416 58.000 -0.055 0.000 1.087 94 F CB 0.326 39.325 39.000 -0.000 0.000 1.235 94 F HN 0.317 nan 8.300 nan 0.000 0.470 95 F N 5.274 125.156 119.950 -0.114 0.000 2.477 95 F HA -0.030 4.497 4.527 0.000 0.000 0.392 95 F C 1.328 177.060 175.800 -0.115 0.000 1.028 95 F CA 0.448 58.355 58.000 -0.156 0.000 1.069 95 F CB 0.211 39.161 39.000 -0.083 0.000 0.970 95 F HN 0.584 nan 8.300 nan 0.000 0.540 96 K N 2.012 122.335 120.400 -0.128 0.000 2.218 96 K HA -0.092 4.228 4.320 0.000 0.000 0.250 96 K C 1.433 178.101 176.600 0.114 0.000 1.024 96 K CA 0.808 57.078 56.287 -0.028 0.000 0.842 96 K CB 0.268 32.689 32.500 -0.131 0.000 1.041 96 K HN 0.739 nan 8.250 nan 0.000 0.522 97 S N -0.061 115.702 115.700 0.105 0.000 1.906 97 S HA -0.258 4.212 4.470 0.000 0.000 0.229 97 S C 0.424 175.079 174.600 0.091 0.000 1.003 97 S CA 2.119 60.372 58.200 0.088 0.000 1.559 97 S CB -1.337 61.908 63.200 0.075 0.000 2.023 97 S HN 0.870 nan 8.310 nan 0.000 0.555 98 N N -0.325 118.445 118.700 0.117 0.000 2.116 98 N HA 0.469 5.209 4.740 0.000 0.000 0.230 98 N C 0.249 175.838 175.510 0.132 0.000 1.326 98 N CA 0.625 53.732 53.050 0.094 0.000 0.867 98 N CB 0.541 39.057 38.487 0.047 0.000 1.174 98 N HN 0.389 nan 8.380 nan 0.000 0.506 99 S N -0.022 115.816 115.700 0.230 0.000 3.581 99 S HA -0.239 4.231 4.470 0.000 0.000 0.354 99 S C 1.093 175.829 174.600 0.227 0.000 1.059 99 S CA 1.093 59.472 58.200 0.298 0.000 1.060 99 S CB -1.329 61.951 63.200 0.132 0.000 0.908 99 S HN 0.608 nan 8.310 nan 0.000 0.475 100 E N 1.477 121.806 120.200 0.216 0.000 2.219 100 E HA -0.110 4.240 4.350 0.000 0.000 0.198 100 E C 0.623 177.326 176.600 0.171 0.000 0.998 100 E CA 1.495 57.985 56.400 0.150 0.000 0.818 100 E CB -0.469 29.302 29.700 0.118 0.000 0.741 100 E HN 0.645 nan 8.360 nan 0.000 0.477 101 T N 0.359 115.066 114.554 0.255 0.000 3.110 101 T HA -0.255 4.095 4.350 0.000 0.000 0.445 101 T C 0.015 174.794 174.700 0.133 0.000 0.772 101 T CA 0.670 62.906 62.100 0.228 0.000 2.271 101 T CB -1.425 67.564 68.868 0.201 0.000 1.657 101 T HN 0.290 nan 8.240 nan 0.000 0.594 102 I N 0.000 120.654 120.570 0.139 0.000 2.984 102 I HA 0.000 4.170 4.170 0.000 0.000 0.288 102 I CA 0.000 61.356 61.300 0.093 0.000 1.566 102 I CB 0.000 38.114 38.000 0.189 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494