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 1vs8_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 0.000 177.598 177.584 0.024 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 A N 2.302 125.137 122.820 0.024 0.000 2.990 2 A HA 0.519 4.839 4.320 0.000 0.000 0.282 2 A C 0.389 177.994 177.584 0.035 0.000 1.688 2 A CA 0.128 52.180 52.037 0.026 0.000 1.391 2 A CB -0.608 18.404 19.000 0.021 0.000 1.112 2 A HN 0.472 nan 8.150 nan 0.000 0.588 3 K N 2.423 122.848 120.400 0.042 0.000 2.877 3 K HA 0.506 4.826 4.320 0.000 0.000 0.176 3 K C -1.009 175.630 176.600 0.065 0.000 1.075 3 K CA -0.168 56.156 56.287 0.062 0.000 0.939 3 K CB 0.699 33.240 32.500 0.069 0.000 1.237 3 K HN 0.569 nan 8.250 nan 0.000 0.607 4 I N 0.037 120.640 120.570 0.055 0.000 2.558 4 I HA 0.100 4.270 4.170 0.000 0.000 0.301 4 I C -1.410 174.729 176.117 0.037 0.000 1.879 4 I CA -0.137 61.194 61.300 0.052 0.000 0.959 4 I CB 1.930 39.957 38.000 0.044 0.000 1.541 4 I HN 0.499 nan 8.210 nan 0.000 0.576 5 R N 4.638 125.159 120.500 0.035 0.000 2.875 5 R HA 0.488 4.828 4.340 0.000 0.000 0.110 5 R C 0.513 176.826 176.300 0.022 0.000 1.387 5 R CA -0.091 56.023 56.100 0.023 0.000 1.147 5 R CB 0.611 30.921 30.300 0.017 0.000 1.019 5 R HN 0.632 nan 8.270 nan 0.000 0.411 6 R N -0.018 120.495 120.500 0.022 0.000 2.334 6 R HA 0.207 4.547 4.340 0.000 0.000 0.212 6 R C -0.884 175.431 176.300 0.025 0.000 0.897 6 R CA 0.298 56.409 56.100 0.019 0.000 1.056 6 R CB 0.665 30.974 30.300 0.014 0.000 1.046 6 R HN 0.275 nan 8.270 nan 0.000 0.513 7 D N -0.344 120.077 120.400 0.035 0.000 2.751 7 D HA 0.132 4.772 4.640 0.000 0.000 0.236 7 D C -2.108 174.228 176.300 0.060 0.000 1.196 7 D CA -0.517 53.507 54.000 0.041 0.000 0.741 7 D CB 1.369 42.191 40.800 0.036 0.000 1.474 7 D HN -0.136 nan 8.370 nan 0.000 0.452 8 D N 1.516 121.951 120.400 0.059 0.000 2.312 8 D HA 0.146 4.786 4.640 0.000 0.000 0.229 8 D C -1.096 175.238 176.300 0.057 0.000 1.337 8 D CA -0.282 53.763 54.000 0.076 0.000 0.964 8 D CB 1.091 41.940 40.800 0.082 0.000 1.456 8 D HN 0.247 nan 8.370 nan 0.000 0.547 9 E N 1.617 121.848 120.200 0.053 0.000 1.954 9 E HA 0.080 4.430 4.350 0.000 0.000 0.272 9 E C 0.628 177.249 176.600 0.035 0.000 1.170 9 E CA -0.156 56.266 56.400 0.036 0.000 1.101 9 E CB 0.062 29.780 29.700 0.029 0.000 1.076 9 E HN 0.293 nan 8.360 nan 0.000 0.449 10 V N 0.203 120.137 119.914 0.033 0.000 2.811 10 V HA 0.130 4.250 4.120 0.000 0.000 0.302 10 V C 0.759 176.865 176.094 0.020 0.000 1.063 10 V CA -0.707 61.611 62.300 0.028 0.000 1.088 10 V CB 0.548 32.388 31.823 0.029 0.000 0.982 10 V HN 0.194 nan 8.190 nan 0.000 0.485 11 I N 3.196 123.776 120.570 0.016 0.000 3.932 11 I HA 0.511 4.681 4.170 0.000 0.000 0.256 11 I C 0.178 176.300 176.117 0.010 0.000 1.408 11 I CA -0.824 60.483 61.300 0.012 0.000 0.882 11 I CB 1.058 39.063 38.000 0.009 0.000 1.657 11 I HN 0.508 nan 8.210 nan 0.000 0.733 12 V N 2.057 121.975 119.914 0.007 0.000 2.629 12 V HA 0.116 4.236 4.120 0.000 0.000 0.263 12 V C 0.613 176.709 176.094 0.003 0.000 0.959 12 V CA -0.289 62.014 62.300 0.006 0.000 0.869 12 V CB 1.085 32.911 31.823 0.007 0.000 1.060 12 V HN 0.517 nan 8.190 nan 0.000 0.474 13 L N 2.353 123.577 121.223 0.002 0.000 2.131 13 L HA 0.055 4.395 4.340 0.000 0.000 0.210 13 L C 1.218 178.089 176.870 0.000 0.000 1.092 13 L CA 1.804 56.644 54.840 -0.001 0.000 0.759 13 L CB -0.811 41.247 42.059 -0.003 0.000 0.903 13 L HN 0.863 nan 8.230 nan 0.000 0.435 14 T N -3.726 110.829 114.554 0.002 0.000 2.889 14 T HA 0.667 5.017 4.350 0.000 0.000 0.315 14 T C 0.021 174.723 174.700 0.004 0.000 1.291 14 T CA -0.445 61.656 62.100 0.002 0.000 1.028 14 T CB 1.851 70.720 68.868 0.002 0.000 1.235 14 T HN 0.401 nan 8.240 nan 0.000 0.491 15 G N 1.650 110.452 108.800 0.004 0.000 2.678 15 G HA2 0.136 4.096 3.960 0.000 0.000 0.175 15 G HA3 0.136 4.096 3.960 0.000 0.000 0.175 15 G C 0.369 175.272 174.900 0.005 0.000 1.078 15 G CA 0.062 45.164 45.100 0.005 0.000 0.864 15 G HN 0.948 nan 8.290 nan 0.000 0.521 16 K N -1.421 118.982 120.400 0.004 0.000 3.553 16 K HA -0.220 4.100 4.320 0.000 0.000 0.280 16 K C 0.465 177.068 176.600 0.004 0.000 1.061 16 K CA 2.255 58.545 56.287 0.004 0.000 1.101 16 K CB -0.926 31.577 32.500 0.005 0.000 1.421 16 K HN 0.765 nan 8.250 nan 0.000 0.440 17 D N -0.373 120.030 120.400 0.005 0.000 2.326 17 D HA 0.231 4.871 4.640 0.000 0.000 0.248 17 D C 0.679 176.981 176.300 0.004 0.000 1.001 17 D CA -0.319 53.684 54.000 0.005 0.000 0.961 17 D CB 1.231 42.035 40.800 0.006 0.000 1.183 17 D HN -0.206 nan 8.370 nan 0.000 0.502 18 K N 0.467 120.870 120.400 0.004 0.000 2.273 18 K HA 0.243 4.563 4.320 0.000 0.000 0.206 18 K C 0.901 177.504 176.600 0.004 0.000 1.072 18 K CA 0.254 56.544 56.287 0.004 0.000 0.953 18 K CB 0.404 32.906 32.500 0.003 0.000 1.043 18 K HN 0.496 nan 8.250 nan 0.000 0.477 19 G N 1.933 110.736 108.800 0.005 0.000 4.101 19 G HA2 0.157 4.117 3.960 0.000 0.000 0.262 19 G HA3 0.157 4.117 3.960 0.000 0.000 0.262 19 G C -1.030 173.875 174.900 0.008 0.000 1.181 19 G CA -0.418 44.686 45.100 0.007 0.000 0.640 19 G HN -0.103 nan 8.290 nan 0.000 0.467 20 K N 1.526 121.931 120.400 0.008 0.000 2.281 20 K HA 0.356 4.676 4.320 0.000 0.000 0.272 20 K C 0.700 177.306 176.600 0.011 0.000 1.048 20 K CA -0.608 55.684 56.287 0.009 0.000 0.898 20 K CB 1.193 33.698 32.500 0.008 0.000 1.128 20 K HN 0.368 nan 8.250 nan 0.000 0.460 21 R N 0.701 121.208 120.500 0.011 0.000 2.863 21 R HA 0.250 4.590 4.340 0.000 0.000 0.273 21 R C 0.647 176.956 176.300 0.015 0.000 1.057 21 R CA 0.255 56.364 56.100 0.015 0.000 1.191 21 R CB 0.496 30.804 30.300 0.014 0.000 1.104 21 R HN 0.784 nan 8.270 nan 0.000 0.519 22 G N -0.538 108.273 108.800 0.019 0.000 2.561 22 G HA2 0.464 4.424 3.960 0.000 0.000 0.310 22 G HA3 0.464 4.424 3.960 0.000 0.000 0.310 22 G C -1.426 173.488 174.900 0.022 0.000 1.292 22 G CA -0.683 44.428 45.100 0.018 0.000 0.811 22 G HN 0.444 nan 8.290 nan 0.000 0.482 23 K N -1.938 118.474 120.400 0.020 0.000 2.056 23 K HA 0.744 5.064 4.320 0.000 0.000 0.252 23 K C 0.748 177.361 176.600 0.020 0.000 0.900 23 K CA -0.251 56.049 56.287 0.022 0.000 0.763 23 K CB 1.117 33.628 32.500 0.019 0.000 1.558 23 K HN 0.802 nan 8.250 nan 0.000 0.448 24 V N -0.642 119.284 119.914 0.019 0.000 0.667 24 V HA -0.533 3.587 4.120 0.000 0.000 0.092 24 V C 0.972 177.077 176.094 0.018 0.000 1.121 24 V CA 2.702 65.012 62.300 0.016 0.000 3.173 24 V CB -2.089 29.742 31.823 0.013 0.000 0.373 24 V HN 0.953 nan 8.190 nan 0.000 0.354 25 K N -1.356 119.055 120.400 0.018 0.000 11.208 25 K HA -0.376 3.944 4.320 0.000 0.000 0.528 25 K C 0.424 177.034 176.600 0.016 0.000 0.393 25 K CA 2.366 58.665 56.287 0.019 0.000 1.921 25 K CB -1.579 30.935 32.500 0.024 0.000 0.787 25 K HN 1.281 nan 8.250 nan 0.000 1.252 26 N N -1.258 117.453 118.700 0.017 0.000 2.818 26 N HA -0.143 4.597 4.740 0.000 0.000 0.250 26 N C -0.196 175.323 175.510 0.014 0.000 1.108 26 N CA 0.803 53.862 53.050 0.014 0.000 0.745 26 N CB -1.806 36.688 38.487 0.011 0.000 1.104 26 N HN 0.604 nan 8.380 nan 0.000 0.557 27 V N -1.395 118.529 119.914 0.017 0.000 3.332 27 V HA 0.503 4.623 4.120 0.000 0.000 0.305 27 V C 0.900 177.004 176.094 0.015 0.000 1.114 27 V CA 0.654 62.964 62.300 0.017 0.000 1.194 27 V CB 0.721 32.557 31.823 0.021 0.000 1.027 27 V HN 0.363 nan 8.190 nan 0.000 0.492 28 L N 0.348 121.579 121.223 0.014 0.000 2.701 28 L HA 0.611 4.951 4.340 0.000 0.000 0.242 28 L C 0.407 177.283 176.870 0.011 0.000 0.746 28 L CA 0.367 55.215 54.840 0.012 0.000 1.281 28 L CB 0.059 42.124 42.059 0.010 0.000 1.615 28 L HN 0.741 nan 8.230 nan 0.000 0.402 29 S N -1.009 114.696 115.700 0.009 0.000 2.865 29 S HA 0.572 5.042 4.470 0.000 0.000 0.240 29 S C -0.336 174.268 174.600 0.006 0.000 0.795 29 S CA 0.577 58.781 58.200 0.008 0.000 1.073 29 S CB -0.355 62.850 63.200 0.008 0.000 1.393 29 S HN 1.169 nan 8.310 nan 0.000 0.491 30 S N -0.044 115.659 115.700 0.006 0.000 3.436 30 S HA 0.486 4.956 4.470 0.000 0.000 0.119 30 S C -0.188 174.415 174.600 0.005 0.000 0.846 30 S CA 0.320 58.523 58.200 0.005 0.000 0.817 30 S CB -0.583 62.619 63.200 0.004 0.000 1.390 30 S HN 1.462 nan 8.310 nan 0.000 0.649 31 G N 2.927 111.730 108.800 0.005 0.000 2.356 31 G HA2 0.336 4.296 3.960 0.000 0.000 0.266 31 G HA3 0.336 4.296 3.960 0.000 0.000 0.266 31 G C -2.078 172.825 174.900 0.006 0.000 1.312 31 G CA -0.508 44.595 45.100 0.005 0.000 0.922 31 G HN 0.477 nan 8.290 nan 0.000 0.480 32 K N -1.413 118.991 120.400 0.007 0.000 2.126 32 K HA 0.831 5.151 4.320 0.000 0.000 0.245 32 K C -0.873 175.733 176.600 0.010 0.000 1.068 32 K CA -0.687 55.605 56.287 0.008 0.000 0.877 32 K CB 1.157 33.661 32.500 0.007 0.000 1.406 32 K HN 0.670 nan 8.250 nan 0.000 0.490 33 V N 1.931 121.852 119.914 0.011 0.000 2.628 33 V HA 0.566 4.686 4.120 0.000 0.000 0.306 33 V C -0.242 175.860 176.094 0.012 0.000 1.045 33 V CA -0.904 61.404 62.300 0.013 0.000 0.905 33 V CB 1.502 33.334 31.823 0.015 0.000 0.997 33 V HN 0.670 nan 8.190 nan 0.000 0.436 34 I N 2.910 123.488 120.570 0.013 0.000 2.540 34 I HA 0.805 4.975 4.170 0.000 0.000 0.280 34 I C -1.099 175.026 176.117 0.014 0.000 1.083 34 I CA -0.686 60.621 61.300 0.012 0.000 1.080 34 I CB 1.699 39.705 38.000 0.010 0.000 1.205 34 I HN 0.395 nan 8.210 nan 0.000 0.459 35 V N 4.246 124.168 119.914 0.014 0.000 2.962 35 V HA 0.399 4.519 4.120 0.000 0.000 0.313 35 V C 1.053 177.155 176.094 0.013 0.000 1.099 35 V CA -0.246 62.063 62.300 0.015 0.000 0.971 35 V CB 2.402 34.235 31.823 0.017 0.000 1.028 35 V HN 0.867 nan 8.190 nan 0.000 0.430 36 E N 3.497 123.704 120.200 0.013 0.000 2.393 36 E HA -0.049 4.301 4.350 0.000 0.000 0.201 36 E C 1.722 178.328 176.600 0.011 0.000 1.025 36 E CA 1.871 58.277 56.400 0.011 0.000 0.856 36 E CB -0.601 29.106 29.700 0.011 0.000 0.771 36 E HN 0.962 nan 8.360 nan 0.000 0.526 37 G N 0.893 109.700 108.800 0.011 0.000 2.545 37 G HA2 -0.218 3.742 3.960 0.000 0.000 0.222 37 G HA3 -0.218 3.742 3.960 0.000 0.000 0.222 37 G C 0.950 175.856 174.900 0.010 0.000 1.126 37 G CA 1.474 46.581 45.100 0.011 0.000 0.754 37 G HN 0.511 nan 8.290 nan 0.000 0.583 38 I N -2.737 117.839 120.570 0.010 0.000 2.969 38 I HA 0.640 4.810 4.170 0.000 0.000 0.307 38 I C -1.611 174.512 176.117 0.012 0.000 1.149 38 I CA -1.415 59.891 61.300 0.010 0.000 1.008 38 I CB 2.800 40.806 38.000 0.011 0.000 1.232 38 I HN 0.114 nan 8.210 nan 0.000 0.435 39 N N 3.523 122.230 118.700 0.012 0.000 2.710 39 N HA 0.489 5.229 4.740 0.000 0.000 0.257 39 N C -1.677 173.842 175.510 0.014 0.000 1.140 39 N CA -0.705 52.353 53.050 0.014 0.000 0.953 39 N CB 1.955 40.450 38.487 0.013 0.000 1.664 39 N HN 0.773 nan 8.380 nan 0.000 0.497 40 L N -1.467 119.767 121.223 0.018 0.000 2.260 40 L HA 0.944 5.284 4.340 0.000 0.000 0.265 40 L C -0.312 176.570 176.870 0.020 0.000 1.015 40 L CA -1.372 53.479 54.840 0.018 0.000 0.826 40 L CB 0.841 42.914 42.059 0.023 0.000 1.373 40 L HN 0.381 nan 8.230 nan 0.000 0.450 41 V N 0.741 120.663 119.914 0.014 0.000 2.567 41 V HA 0.849 4.969 4.120 0.000 0.000 0.298 41 V C -1.300 174.793 176.094 -0.002 0.000 1.047 41 V CA -0.124 62.182 62.300 0.011 0.000 0.880 41 V CB 1.325 33.151 31.823 0.005 0.000 1.009 41 V HN 0.945 nan 8.190 nan 0.000 0.429 42 K N 5.333 125.731 120.400 -0.003 0.000 2.385 42 K HA 0.288 4.608 4.320 0.000 0.000 0.341 42 K C -0.998 175.563 176.600 -0.064 0.000 1.328 42 K CA -0.204 56.052 56.287 -0.052 0.000 1.154 42 K CB 0.754 33.203 32.500 -0.086 0.000 1.409 42 K HN 0.764 nan 8.250 nan 0.000 0.464 43 K N 2.193 122.568 120.400 -0.042 0.000 2.120 43 K HA 0.389 4.709 4.320 0.000 0.000 0.245 43 K C -0.316 176.231 176.600 -0.089 0.000 1.024 43 K CA -0.722 55.587 56.287 0.037 0.000 0.906 43 K CB 0.315 32.840 32.500 0.040 0.000 1.051 43 K HN 0.472 nan 8.250 nan 0.000 0.491 44 H N 0.181 119.252 119.070 0.002 0.000 2.524 44 H HA 0.095 4.651 4.556 0.000 0.000 0.353 44 H C -0.309 175.020 175.328 0.001 0.000 1.136 44 H CA -0.723 55.326 56.048 0.002 0.000 1.193 44 H CB 1.164 30.927 29.762 0.002 0.000 1.558 44 H HN 0.305 nan 8.280 nan 0.000 0.515 45 Q N 1.582 121.437 119.800 0.091 0.000 2.326 45 Q HA -0.045 4.295 4.340 0.000 0.000 0.314 45 Q C -0.687 175.347 176.000 0.058 0.000 1.091 45 Q CA 0.777 56.612 55.803 0.053 0.000 0.974 45 Q CB 0.380 29.139 28.738 0.036 0.000 1.220 45 Q HN 0.527 nan 8.270 nan 0.000 0.398 46 K N 4.919 125.341 120.400 0.037 0.000 2.646 46 K HA 0.378 4.698 4.320 0.000 0.000 0.210 46 K C -2.460 174.151 176.600 0.019 0.000 1.020 46 K CA -1.503 54.802 56.287 0.029 0.000 1.040 46 K CB 1.394 33.911 32.500 0.027 0.000 1.253 46 K HN 0.365 nan 8.250 nan 0.000 0.532 47 P HA -0.029 nan 4.420 nan 0.000 0.269 47 P C -0.560 176.746 177.300 0.010 0.000 1.217 47 P CA -0.408 62.699 63.100 0.012 0.000 0.783 47 P CB 0.651 32.358 31.700 0.012 0.000 0.898 48 V N 3.503 123.422 119.914 0.008 0.000 2.219 48 V HA 0.120 4.240 4.120 0.000 0.000 0.267 48 V C -1.066 175.032 176.094 0.005 0.000 1.266 48 V CA -0.707 61.597 62.300 0.007 0.000 1.270 48 V CB 0.151 31.978 31.823 0.006 0.000 1.356 48 V HN 0.677 nan 8.190 nan 0.000 0.490 49 P HA 0.149 nan 4.420 nan 0.000 0.226 49 P C 0.365 177.667 177.300 0.004 0.000 1.153 49 P CA 0.862 63.964 63.100 0.004 0.000 0.777 49 P CB 0.773 32.475 31.700 0.004 0.000 0.794 50 A N -0.498 122.324 122.820 0.004 0.000 2.573 50 A HA 0.330 4.650 4.320 0.000 0.000 0.312 50 A C -1.302 176.285 177.584 0.005 0.000 1.041 50 A CA -0.799 51.241 52.037 0.004 0.000 0.880 50 A CB -0.199 18.803 19.000 0.003 0.000 1.249 50 A HN 0.046 nan 8.150 nan 0.000 0.385 51 L N 2.147 123.373 121.223 0.005 0.000 2.654 51 L HA 0.204 4.544 4.340 0.000 0.000 0.271 51 L C 0.495 177.369 176.870 0.007 0.000 1.169 51 L CA 0.915 55.759 54.840 0.007 0.000 0.947 51 L CB -0.256 41.807 42.059 0.007 0.000 1.232 51 L HN 0.653 nan 8.230 nan 0.000 0.486 52 N N 2.459 121.163 118.700 0.007 0.000 2.230 52 N HA 0.070 4.810 4.740 0.000 0.000 0.202 52 N C -0.240 175.275 175.510 0.008 0.000 1.119 52 N CA -0.133 52.920 53.050 0.006 0.000 0.851 52 N CB 0.074 38.563 38.487 0.003 0.000 0.990 52 N HN 0.672 nan 8.380 nan 0.000 0.497 53 Q N 1.564 121.371 119.800 0.012 0.000 2.307 53 Q HA 0.153 4.493 4.340 0.000 0.000 0.261 53 Q C -1.547 174.461 176.000 0.014 0.000 1.051 53 Q CA -1.581 54.233 55.803 0.017 0.000 0.911 53 Q CB 0.907 29.657 28.738 0.020 0.000 1.227 53 Q HN 0.115 nan 8.270 nan 0.000 0.418 54 P HA 0.055 nan 4.420 nan 0.000 0.214 54 P C -0.331 176.978 177.300 0.014 0.000 1.162 54 P CA 0.825 63.932 63.100 0.012 0.000 0.874 54 P CB 0.175 31.881 31.700 0.011 0.000 0.784 55 G N -2.984 105.827 108.800 0.018 0.000 2.375 55 G HA2 0.432 4.392 3.960 0.000 0.000 0.663 55 G HA3 0.432 4.392 3.960 0.000 0.000 0.663 55 G C -0.020 174.892 174.900 0.020 0.000 1.391 55 G CA -0.278 44.833 45.100 0.018 0.000 0.949 55 G HN 0.463 nan 8.290 nan 0.000 0.646 56 G N -0.487 108.324 108.800 0.018 0.000 2.668 56 G HA2 0.341 4.301 3.960 0.000 0.000 0.266 56 G HA3 0.341 4.301 3.960 0.000 0.000 0.266 56 G C -0.015 174.902 174.900 0.027 0.000 1.328 56 G CA 0.583 45.694 45.100 0.018 0.000 0.911 56 G HN 2.372 nan 8.290 nan 0.000 0.567 57 I N -0.485 120.101 120.570 0.026 0.000 2.688 57 I HA 0.486 4.656 4.170 0.000 0.000 0.287 57 I C 0.082 176.215 176.117 0.028 0.000 1.707 57 I CA 0.236 61.557 61.300 0.036 0.000 1.043 57 I CB 0.994 39.025 38.000 0.051 0.000 1.540 57 I HN 1.778 nan 8.210 nan 0.000 0.463 58 V N 3.836 123.767 119.914 0.029 0.000 3.427 58 V HA 0.596 4.716 4.120 0.000 0.000 0.311 58 V C 0.133 176.242 176.094 0.025 0.000 1.473 58 V CA -0.731 61.582 62.300 0.023 0.000 0.978 58 V CB 0.910 32.743 31.823 0.017 0.000 1.101 58 V HN 0.830 nan 8.190 nan 0.000 0.481 59 E N 0.490 120.702 120.200 0.019 0.000 2.418 59 E HA 0.165 4.515 4.350 0.000 0.000 0.261 59 E C -0.270 176.340 176.600 0.017 0.000 1.070 59 E CA 0.397 56.808 56.400 0.019 0.000 0.931 59 E CB 1.187 30.895 29.700 0.015 0.000 0.954 59 E HN 0.704 nan 8.360 nan 0.000 0.439 60 K N 2.131 122.540 120.400 0.015 0.000 2.642 60 K HA 0.192 4.512 4.320 0.000 0.000 0.214 60 K C 0.042 176.646 176.600 0.006 0.000 1.451 60 K CA -0.092 56.200 56.287 0.009 0.000 0.917 60 K CB 0.463 32.965 32.500 0.005 0.000 1.779 60 K HN 0.364 nan 8.250 nan 0.000 0.447 61 E N 1.313 121.517 120.200 0.007 0.000 4.170 61 E HA 0.418 4.768 4.350 0.000 0.000 0.215 61 E C -1.083 175.523 176.600 0.009 0.000 1.119 61 E CA -0.470 55.934 56.400 0.006 0.000 1.396 61 E CB 1.339 31.041 29.700 0.002 0.000 1.182 61 E HN 0.380 nan 8.360 nan 0.000 0.438 62 A N 1.076 123.903 122.820 0.012 0.000 2.614 62 A HA 0.239 4.559 4.320 0.000 0.000 0.231 62 A C 1.161 178.752 177.584 0.012 0.000 1.076 62 A CA 0.819 52.864 52.037 0.014 0.000 0.767 62 A CB 0.237 19.245 19.000 0.014 0.000 1.012 62 A HN 0.502 nan 8.150 nan 0.000 0.512 63 A N 0.969 123.796 122.820 0.012 0.000 3.155 63 A HA 0.427 4.747 4.320 0.000 0.000 0.161 63 A C 0.910 178.500 177.584 0.011 0.000 1.282 63 A CA 0.582 52.626 52.037 0.011 0.000 1.112 63 A CB -0.905 18.102 19.000 0.011 0.000 1.427 63 A HN 1.647 nan 8.150 nan 0.000 0.696 64 I N -0.635 119.941 120.570 0.010 0.000 8.030 64 I HA -0.209 3.961 4.170 0.000 0.000 0.126 64 I C 0.739 176.863 176.117 0.011 0.000 1.796 64 I CA -0.110 61.196 61.300 0.010 0.000 2.138 64 I CB -0.862 37.144 38.000 0.011 0.000 3.659 64 I HN 0.638 nan 8.210 nan 0.000 0.199 65 Q N 3.376 123.182 119.800 0.010 0.000 2.665 65 Q HA 0.339 4.679 4.340 0.000 0.000 0.189 65 Q C 0.920 176.928 176.000 0.013 0.000 1.118 65 Q CA -0.003 55.806 55.803 0.011 0.000 0.849 65 Q CB 0.464 29.208 28.738 0.010 0.000 3.715 65 Q HN 0.515 nan 8.270 nan 0.000 0.439 66 V N 0.259 120.180 119.914 0.013 0.000 4.045 66 V HA -0.128 3.992 4.120 0.000 0.000 0.265 66 V C 0.285 176.387 176.094 0.013 0.000 0.889 66 V CA 1.340 63.649 62.300 0.015 0.000 0.887 66 V CB 0.126 31.958 31.823 0.015 0.000 1.193 66 V HN 0.975 nan 8.190 nan 0.000 0.406 67 S N 0.451 116.159 115.700 0.013 0.000 3.635 67 S HA -0.198 4.272 4.470 0.000 0.000 0.328 67 S C -0.133 174.472 174.600 0.009 0.000 1.135 67 S CA 1.181 59.386 58.200 0.009 0.000 0.942 67 S CB -1.639 61.565 63.200 0.007 0.000 0.930 67 S HN 0.894 nan 8.310 nan 0.000 0.512 68 N N 0.877 119.585 118.700 0.013 0.000 2.372 68 N HA 0.503 5.243 4.740 0.000 0.000 0.285 68 N C -0.183 175.336 175.510 0.015 0.000 1.008 68 N CA -0.495 52.563 53.050 0.013 0.000 0.880 68 N CB 1.405 39.902 38.487 0.017 0.000 1.239 68 N HN 0.212 nan 8.380 nan 0.000 0.484 69 V N 1.368 121.287 119.914 0.007 0.000 2.673 69 V HA 0.530 4.650 4.120 0.000 0.000 0.303 69 V C 0.863 176.964 176.094 0.012 0.000 1.046 69 V CA -0.910 61.391 62.300 0.001 0.000 1.126 69 V CB -0.194 31.622 31.823 -0.011 0.000 0.934 69 V HN 0.678 nan 8.190 nan 0.000 0.487 70 A N 5.815 128.643 122.820 0.013 0.000 2.257 70 A HA 0.664 4.984 4.320 0.000 0.000 0.289 70 A C 0.290 177.881 177.584 0.011 0.000 1.095 70 A CA -0.822 51.236 52.037 0.034 0.000 0.836 70 A CB 0.701 19.753 19.000 0.087 0.000 1.111 70 A HN 1.026 nan 8.150 nan 0.000 0.497 71 I N -0.372 120.220 120.570 0.036 0.000 2.993 71 I HA 0.358 4.528 4.170 0.000 0.000 0.286 71 I C -1.152 174.992 176.117 0.045 0.000 1.215 71 I CA 0.545 61.868 61.300 0.039 0.000 1.393 71 I CB 0.676 38.706 38.000 0.050 0.000 1.371 71 I HN 0.550 nan 8.210 nan 0.000 0.602 72 F N 6.238 126.102 119.950 -0.143 0.000 2.639 72 F HA 0.254 4.781 4.527 0.000 0.000 0.326 72 F C 0.749 176.493 175.800 -0.093 0.000 1.150 72 F CA -1.067 56.824 58.000 -0.182 0.000 1.057 72 F CB 0.715 39.581 39.000 -0.222 0.000 1.300 72 F HN 0.573 nan 8.300 nan 0.000 0.486 73 N N 3.134 121.451 118.700 -0.637 0.000 2.405 73 N HA -0.181 4.559 4.740 0.000 0.000 0.189 73 N C 0.891 176.190 175.510 -0.351 0.000 1.021 73 N CA 1.333 54.115 53.050 -0.446 0.000 0.891 73 N CB -0.217 37.998 38.487 -0.453 0.000 0.955 73 N HN 0.550 nan 8.380 nan 0.000 0.443 74 A N 1.004 123.585 122.820 -0.399 0.000 3.748 74 A HA 0.707 5.027 4.320 0.000 0.000 0.180 74 A C 1.616 179.247 177.584 0.078 0.000 1.758 74 A CA 0.446 52.455 52.037 -0.048 0.000 1.736 74 A CB -0.885 18.213 19.000 0.164 0.000 1.559 74 A HN 0.256 nan 8.150 nan 0.000 0.575 75 A N -1.352 121.561 122.820 0.155 0.000 3.187 75 A HA 0.455 4.775 4.320 0.000 0.000 0.172 75 A C 1.260 178.899 177.584 0.090 0.000 1.530 75 A CA 2.067 54.160 52.037 0.092 0.000 0.741 75 A CB -1.205 17.836 19.000 0.067 0.000 1.079 75 A HN 1.620 nan 8.150 nan 0.000 0.486 76 T N -5.965 108.623 114.554 0.058 0.000 2.591 76 T HA 0.584 4.934 4.350 0.000 0.000 0.274 76 T C 1.094 175.779 174.700 -0.024 0.000 0.945 76 T CA 0.529 62.645 62.100 0.026 0.000 1.087 76 T CB 0.695 69.569 68.868 0.009 0.000 1.416 76 T HN 2.392 nan 8.240 nan 0.000 0.514 77 G N 1.168 109.945 108.800 -0.039 0.000 2.629 77 G HA2 -0.219 3.741 3.960 0.000 0.000 0.313 77 G HA3 -0.219 3.741 3.960 0.000 0.000 0.313 77 G C -0.198 174.615 174.900 -0.146 0.000 1.217 77 G CA 0.668 45.723 45.100 -0.076 0.000 0.994 77 G HN 1.555 nan 8.290 nan 0.000 0.549 78 K N -0.948 119.322 120.400 -0.216 0.000 4.326 78 K HA -0.004 4.316 4.320 0.000 0.000 0.299 78 K C 0.522 176.978 176.600 -0.239 0.000 1.005 78 K CA 1.217 57.292 56.287 -0.354 0.000 0.935 78 K CB -1.963 30.117 32.500 -0.700 0.000 1.551 78 K HN 2.100 nan 8.250 nan 0.000 0.438 79 A N 2.638 125.376 122.820 -0.137 0.000 2.546 79 A HA 0.116 4.436 4.320 0.000 0.000 0.243 79 A C 1.162 178.745 177.584 -0.002 0.000 1.063 79 A CA 0.395 52.399 52.037 -0.054 0.000 0.757 79 A CB 0.210 19.186 19.000 -0.039 0.000 0.991 79 A HN 0.559 nan 8.150 nan 0.000 0.503 80 D N 2.110 122.576 120.400 0.110 0.000 2.315 80 D HA 0.269 4.909 4.640 0.000 0.000 0.275 80 D C 0.207 176.593 176.300 0.143 0.000 1.218 80 D CA -0.556 53.614 54.000 0.282 0.000 1.040 80 D CB 0.194 41.265 40.800 0.453 0.000 1.123 80 D HN 0.734 nan 8.370 nan 0.000 0.541 81 R N -1.329 119.254 120.500 0.138 0.000 1.827 81 R HA -0.118 4.222 4.340 0.000 0.000 0.385 81 R C -1.027 175.306 176.300 0.056 0.000 1.215 81 R CA 0.215 56.365 56.100 0.083 0.000 0.985 81 R CB -1.069 29.266 30.300 0.059 0.000 2.989 81 R HN 0.394 nan 8.270 nan 0.000 0.489 82 V N 2.217 122.187 119.914 0.094 0.000 3.193 82 V HA 0.382 4.502 4.120 0.000 0.000 0.237 82 V C 0.918 177.124 176.094 0.187 0.000 1.447 82 V CA 0.470 62.800 62.300 0.050 0.000 1.227 82 V CB 0.836 32.517 31.823 -0.236 0.000 1.040 82 V HN 1.358 nan 8.190 nan 0.000 0.458 83 G N 1.050 110.027 108.800 0.296 0.000 3.153 83 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 83 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 83 G C -1.056 174.058 174.900 0.356 0.000 0.995 83 G CA -0.143 45.109 45.100 0.253 0.000 0.783 83 G HN 0.289 nan 8.290 nan 0.000 0.551 84 F N 2.593 122.594 119.950 0.086 0.000 2.613 84 F HA 0.869 5.396 4.527 0.000 0.000 0.342 84 F C 0.800 176.594 175.800 -0.010 0.000 1.066 84 F CA -1.177 56.822 58.000 -0.002 0.000 1.002 84 F CB 1.514 40.415 39.000 -0.165 0.000 1.319 84 F HN 0.572 nan 8.300 nan 0.000 0.495 85 R N 1.773 122.123 120.500 -0.251 0.000 2.787 85 R HA 0.433 4.773 4.340 0.000 0.000 0.271 85 R C -0.207 176.203 176.300 0.183 0.000 0.993 85 R CA -0.522 55.494 56.100 -0.140 0.000 0.993 85 R CB 1.291 31.386 30.300 -0.341 0.000 1.155 85 R HN 0.825 nan 8.270 nan 0.000 0.486 86 F N -0.242 119.744 119.950 0.061 0.000 2.557 86 F HA -0.379 4.148 4.527 0.000 0.000 0.706 86 F C 0.442 176.302 175.800 0.100 0.000 0.486 86 F CA 1.740 59.786 58.000 0.078 0.000 0.712 86 F CB -1.039 38.012 39.000 0.085 0.000 1.599 86 F HN 0.585 nan 8.300 nan 0.000 0.268 87 E N 3.189 123.630 120.200 0.401 0.000 2.757 87 E HA -0.002 4.348 4.350 0.000 0.000 0.238 87 E C 0.601 177.270 176.600 0.115 0.000 1.057 87 E CA 0.706 57.217 56.400 0.184 0.000 0.952 87 E CB -0.224 29.497 29.700 0.035 0.000 0.934 87 E HN 0.389 nan 8.360 nan 0.000 0.518 88 D N 3.233 123.677 120.400 0.073 0.000 4.372 88 D HA -0.328 4.312 4.640 0.000 0.000 0.169 88 D C 1.157 177.488 176.300 0.052 0.000 0.680 88 D CA 1.846 55.873 54.000 0.044 0.000 1.152 88 D CB -1.125 39.682 40.800 0.011 0.000 0.585 88 D HN 0.797 nan 8.370 nan 0.000 0.493 89 G N 0.328 109.156 108.800 0.046 0.000 2.175 89 G HA2 -0.267 3.693 3.960 0.000 0.000 0.182 89 G HA3 -0.267 3.693 3.960 0.000 0.000 0.182 89 G C 0.577 175.492 174.900 0.024 0.000 1.003 89 G CA 1.236 46.359 45.100 0.039 0.000 0.666 89 G HN 0.728 nan 8.290 nan 0.000 0.506 90 K N 0.239 120.650 120.400 0.018 0.000 2.505 90 K HA 0.528 4.848 4.320 0.000 0.000 0.192 90 K C 0.559 177.165 176.600 0.011 0.000 1.025 90 K CA 0.725 57.019 56.287 0.011 0.000 1.086 90 K CB 0.567 33.070 32.500 0.006 0.000 0.840 90 K HN 0.392 nan 8.250 nan 0.000 0.514 91 K N -0.697 119.714 120.400 0.018 0.000 2.894 91 K HA -0.020 4.300 4.320 0.000 0.000 0.293 91 K C 0.471 177.093 176.600 0.036 0.000 1.091 91 K CA -0.142 56.157 56.287 0.020 0.000 0.865 91 K CB 0.719 33.224 32.500 0.008 0.000 1.441 91 K HN -0.138 nan 8.250 nan 0.000 0.361 92 V N 0.103 120.046 119.914 0.048 0.000 2.250 92 V HA -0.206 3.914 4.120 0.000 0.000 0.250 92 V C 0.463 176.620 176.094 0.106 0.000 1.060 92 V CA 1.357 63.709 62.300 0.086 0.000 1.030 92 V CB -1.044 30.831 31.823 0.087 0.000 0.643 92 V HN 0.919 nan 8.190 nan 0.000 0.445 93 R N 0.307 120.831 120.500 0.040 0.000 2.386 93 R HA -0.126 4.214 4.340 0.000 0.000 0.304 93 R C -0.688 175.632 176.300 0.033 0.000 1.063 93 R CA 1.122 57.203 56.100 -0.031 0.000 0.959 93 R CB -1.806 28.453 30.300 -0.069 0.000 2.634 93 R HN 0.797 nan 8.270 nan 0.000 0.513 94 F N -0.064 119.756 119.950 -0.217 0.000 4.078 94 F HA 0.576 5.103 4.527 0.000 0.000 0.326 94 F C -1.257 174.388 175.800 -0.258 0.000 0.999 94 F CA -1.206 56.706 58.000 -0.146 0.000 0.812 94 F CB 0.980 40.025 39.000 0.075 0.000 1.778 94 F HN 0.073 nan 8.300 nan 0.000 0.487 95 F N 1.321 121.456 119.950 0.308 0.000 2.744 95 F HA 0.333 4.860 4.527 0.000 0.000 0.311 95 F C -1.101 174.542 175.800 -0.262 0.000 1.144 95 F CA -1.091 56.926 58.000 0.028 0.000 0.938 95 F CB 1.260 40.359 39.000 0.165 0.000 1.292 95 F HN 0.280 nan 8.300 nan 0.000 0.444 96 K N 0.989 121.386 120.400 -0.005 0.000 2.202 96 K HA 0.672 4.992 4.320 0.000 0.000 0.264 96 K C 0.584 177.064 176.600 -0.201 0.000 1.010 96 K CA 0.680 56.862 56.287 -0.175 0.000 0.940 96 K CB 1.495 33.883 32.500 -0.187 0.000 0.983 96 K HN 0.823 nan 8.250 nan 0.000 0.475 97 S N 1.466 117.066 115.700 -0.167 0.000 4.069 97 S HA -0.236 4.234 4.470 0.000 0.000 0.626 97 S C -1.106 173.507 174.600 0.021 0.000 2.000 97 S CA 0.890 59.036 58.200 -0.091 0.000 4.174 97 S CB -1.878 61.228 63.200 -0.157 0.000 0.210 97 S HN 1.238 nan 8.310 nan 0.000 0.602 98 N N 1.893 120.678 118.700 0.142 0.000 2.524 98 N HA 0.649 5.389 4.740 0.000 0.000 0.261 98 N C -0.723 175.023 175.510 0.392 0.000 0.998 98 N CA 0.312 53.516 53.050 0.255 0.000 0.915 98 N CB 1.305 39.919 38.487 0.210 0.000 1.187 98 N HN 0.837 nan 8.380 nan 0.000 0.507 99 S N 0.922 116.910 115.700 0.481 0.000 2.684 99 S HA 0.154 4.624 4.470 0.000 0.000 0.268 99 S C -1.027 174.004 174.600 0.718 0.000 0.982 99 S CA -0.413 58.133 58.200 0.578 0.000 0.949 99 S CB 0.574 64.213 63.200 0.733 0.000 1.213 99 S HN 0.644 nan 8.310 nan 0.000 0.468 100 E N -0.461 120.085 120.200 0.576 0.000 3.566 100 E HA 0.163 4.513 4.350 0.000 0.000 0.241 100 E C -0.279 176.028 176.600 -0.488 0.000 1.208 100 E CA 0.585 57.040 56.400 0.090 0.000 1.773 100 E CB 0.882 30.524 29.700 -0.097 0.000 1.818 100 E HN 0.793 nan 8.360 nan 0.000 0.865 101 T N -0.738 113.774 114.554 -0.070 0.000 2.901 101 T HA 0.679 5.029 4.350 0.000 0.000 0.293 101 T C -0.223 174.622 174.700 0.241 0.000 1.084 101 T CA -0.803 61.274 62.100 -0.038 0.000 1.008 101 T CB 2.138 70.957 68.868 -0.081 0.000 1.170 101 T HN 0.149 nan 8.240 nan 0.000 0.509 102 I N 0.000 120.713 120.570 0.238 0.000 2.984 102 I HA 0.000 4.170 4.170 0.000 0.000 0.288 102 I CA 0.000 61.415 61.300 0.192 0.000 1.566 102 I CB 0.000 38.119 38.000 0.198 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494