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 2c7d_1_O DATA FIRST_RESID 3 DATA SEQUENCE IRPLHDRVIV KRKEVETKSA GGIVLTGSAA AKSTRGEVLA VGNGRILENG DATA SEQUENCE EVKPLDVKVG DIVIFNDGYG VKSEKIDNEE VLIMSESDIL AIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.107 176.117 -0.017 0.000 1.063 3 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 3 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 4 R N 2.842 123.332 120.500 -0.018 0.000 2.585 4 R HA 0.774 5.114 4.340 -0.000 0.000 0.288 4 R C -3.063 173.228 176.300 -0.016 0.000 1.194 4 R CA -1.201 54.891 56.100 -0.013 0.000 1.006 4 R CB 1.532 31.829 30.300 -0.005 0.000 1.229 4 R HN 0.676 nan 8.270 nan 0.000 0.412 5 P HA 0.117 nan 4.420 nan 0.000 0.275 5 P C -0.485 176.806 177.300 -0.015 0.000 1.227 5 P CA -0.536 62.546 63.100 -0.030 0.000 0.781 5 P CB 0.727 32.406 31.700 -0.036 0.000 0.906 6 L N 4.938 126.134 121.223 -0.044 0.000 2.990 6 L HA 0.182 4.522 4.340 -0.000 0.000 0.231 6 L C -0.245 176.531 176.870 -0.155 0.000 1.341 6 L CA 0.120 54.934 54.840 -0.043 0.000 1.208 6 L CB -2.587 39.429 42.059 -0.070 0.000 1.571 6 L HN 0.808 nan 8.230 nan 0.000 0.453 7 H N -1.134 117.926 119.070 -0.017 0.000 4.195 7 H HA -0.189 4.367 4.556 -0.000 0.000 0.278 7 H C 0.676 175.996 175.328 -0.013 0.000 0.655 7 H CA 0.523 56.563 56.048 -0.013 0.000 0.780 7 H CB -1.286 28.470 29.762 -0.010 0.000 1.212 7 H HN 0.601 nan 8.280 nan 0.000 0.312 8 D N 0.204 120.651 120.400 0.078 0.000 2.738 8 D HA -0.300 4.340 4.640 -0.000 0.000 0.165 8 D C 0.058 176.341 176.300 -0.028 0.000 1.678 8 D CA 2.125 56.136 54.000 0.018 0.000 1.656 8 D CB -0.173 40.638 40.800 0.018 0.000 1.299 8 D HN 0.731 nan 8.370 nan 0.000 0.419 9 R N 0.468 120.927 120.500 -0.069 0.000 2.640 9 R HA 0.306 4.646 4.340 -0.000 0.000 0.270 9 R C 0.232 176.500 176.300 -0.053 0.000 1.024 9 R CA 0.208 56.263 56.100 -0.076 0.000 1.085 9 R CB 0.517 30.758 30.300 -0.099 0.000 0.963 9 R HN 0.068 nan 8.270 nan 0.000 0.426 10 V N 4.025 123.899 119.914 -0.067 0.000 2.841 10 V HA 0.486 4.606 4.120 -0.000 0.000 0.310 10 V C 0.142 176.178 176.094 -0.096 0.000 1.090 10 V CA -0.810 61.450 62.300 -0.066 0.000 0.930 10 V CB 2.509 34.297 31.823 -0.058 0.000 1.014 10 V HN 0.560 nan 8.190 nan 0.000 0.425 11 I N 4.299 124.818 120.570 -0.085 0.000 2.433 11 I HA 0.729 4.899 4.170 -0.000 0.000 0.292 11 I C -0.505 175.553 176.117 -0.098 0.000 1.001 11 I CA -0.851 60.391 61.300 -0.098 0.000 1.119 11 I CB 1.944 39.901 38.000 -0.071 0.000 1.289 11 I HN 0.543 nan 8.210 nan 0.000 0.438 12 V N 3.268 123.103 119.914 -0.132 0.000 3.078 12 V HA 0.620 4.740 4.120 -0.000 0.000 0.311 12 V C -0.794 175.245 176.094 -0.092 0.000 1.138 12 V CA -0.981 61.250 62.300 -0.115 0.000 1.007 12 V CB 2.011 33.732 31.823 -0.169 0.000 1.045 12 V HN 0.800 nan 8.190 nan 0.000 0.432 13 K N 2.468 122.842 120.400 -0.044 0.000 2.143 13 K HA 0.595 4.915 4.320 -0.000 0.000 0.272 13 K C -0.213 176.398 176.600 0.019 0.000 1.001 13 K CA -0.730 55.547 56.287 -0.018 0.000 0.915 13 K CB 1.923 34.421 32.500 -0.004 0.000 1.047 13 K HN 0.810 nan 8.250 nan 0.000 0.458 14 R N 1.878 122.404 120.500 0.043 0.000 2.582 14 R HA 0.123 4.463 4.340 -0.000 0.000 0.271 14 R C -0.225 176.129 176.300 0.091 0.000 1.078 14 R CA -0.164 56.008 56.100 0.119 0.000 1.127 14 R CB 0.795 31.173 30.300 0.130 0.000 1.038 14 R HN 0.658 nan 8.270 nan 0.000 0.500 15 K N 1.419 121.880 120.400 0.102 0.000 2.419 15 K HA 0.182 4.502 4.320 -0.000 0.000 0.246 15 K C -0.211 176.415 176.600 0.044 0.000 1.037 15 K CA -0.914 55.407 56.287 0.058 0.000 0.982 15 K CB 0.362 32.891 32.500 0.048 0.000 1.283 15 K HN 0.472 nan 8.250 nan 0.000 0.500 16 E N 1.034 121.249 120.200 0.026 0.000 2.422 16 E HA 0.014 4.364 4.350 -0.000 0.000 0.260 16 E C -0.393 176.215 176.600 0.012 0.000 1.108 16 E CA 0.045 56.456 56.400 0.017 0.000 0.943 16 E CB 0.568 30.274 29.700 0.010 0.000 0.961 16 E HN 0.144 nan 8.360 nan 0.000 0.443 17 V N 2.427 122.347 119.914 0.010 0.000 2.498 17 V HA 0.007 4.127 4.120 -0.000 0.000 0.279 17 V C 0.316 176.409 176.094 -0.002 0.000 1.048 17 V CA -0.197 62.106 62.300 0.006 0.000 0.967 17 V CB 0.284 32.114 31.823 0.011 0.000 0.988 17 V HN 0.701 nan 8.190 nan 0.000 0.473 18 E N 2.233 122.427 120.200 -0.010 0.000 2.504 18 E HA -0.177 4.173 4.350 -0.000 0.000 0.183 18 E C 0.030 176.624 176.600 -0.011 0.000 1.857 18 E CA 0.243 56.636 56.400 -0.013 0.000 0.670 18 E CB -0.657 29.038 29.700 -0.009 0.000 1.024 18 E HN 0.836 nan 8.360 nan 0.000 0.322 19 T N 3.414 117.960 114.554 -0.014 0.000 2.708 19 T HA -0.048 4.302 4.350 -0.000 0.000 0.271 19 T C 0.844 175.539 174.700 -0.008 0.000 0.985 19 T CA 0.223 62.317 62.100 -0.011 0.000 1.229 19 T CB 0.187 69.046 68.868 -0.015 0.000 0.934 19 T HN 0.205 nan 8.240 nan 0.000 0.522 20 K N 2.267 122.664 120.400 -0.005 0.000 3.077 20 K HA 0.075 4.395 4.320 -0.000 0.000 0.269 20 K C 1.227 177.825 176.600 -0.004 0.000 0.973 20 K CA -0.088 56.196 56.287 -0.004 0.000 1.162 20 K CB -0.085 32.413 32.500 -0.002 0.000 1.079 20 K HN 0.639 nan 8.250 nan 0.000 0.456 21 S N -2.186 113.511 115.700 -0.005 0.000 2.998 21 S HA 0.298 4.768 4.470 -0.000 0.000 0.256 21 S C 0.414 175.010 174.600 -0.006 0.000 0.970 21 S CA -0.590 57.608 58.200 -0.005 0.000 1.238 21 S CB 0.320 63.518 63.200 -0.004 0.000 1.170 21 S HN 0.159 nan 8.310 nan 0.000 0.663 22 A N 0.976 123.792 122.820 -0.007 0.000 2.520 22 A HA 0.612 4.932 4.320 -0.000 0.000 0.245 22 A C 1.552 179.132 177.584 -0.006 0.000 1.072 22 A CA 0.639 52.671 52.037 -0.008 0.000 0.761 22 A CB -0.783 18.211 19.000 -0.010 0.000 1.004 22 A HN 1.747 nan 8.150 nan 0.000 0.499 23 G N 1.019 109.816 108.800 -0.006 0.000 2.345 23 G HA2 0.203 4.163 3.960 -0.000 0.000 0.218 23 G HA3 0.203 4.163 3.960 -0.000 0.000 0.218 23 G C 1.327 176.225 174.900 -0.004 0.000 1.058 23 G CA 0.924 46.021 45.100 -0.005 0.000 0.632 23 G HN 2.683 nan 8.290 nan 0.000 0.508 24 G N -0.325 108.472 108.800 -0.004 0.000 1.876 24 G HA2 0.171 4.131 3.960 -0.000 0.000 0.059 24 G HA3 0.171 4.131 3.960 -0.000 0.000 0.059 24 G C 0.937 175.835 174.900 -0.003 0.000 0.755 24 G CA 0.392 45.490 45.100 -0.003 0.000 1.092 24 G HN 0.795 nan 8.290 nan 0.000 0.322 25 I N 1.616 122.185 120.570 -0.002 0.000 2.584 25 I HA 0.133 4.303 4.170 -0.000 0.000 0.255 25 I C 1.124 177.240 176.117 -0.002 0.000 1.145 25 I CA 0.327 61.626 61.300 -0.002 0.000 1.462 25 I CB 0.102 38.101 38.000 -0.002 0.000 1.102 25 I HN 0.033 nan 8.210 nan 0.000 0.433 26 V N 3.343 123.256 119.914 -0.002 0.000 2.540 26 V HA -0.109 4.011 4.120 -0.000 0.000 0.297 26 V C 0.509 176.601 176.094 -0.002 0.000 1.024 26 V CA 0.158 62.457 62.300 -0.002 0.000 1.105 26 V CB 0.949 32.771 31.823 -0.003 0.000 0.938 26 V HN 0.232 nan 8.190 nan 0.000 0.482 27 L N 6.081 127.303 121.223 -0.002 0.000 2.415 27 L HA 0.144 4.484 4.340 -0.000 0.000 0.269 27 L C 0.941 177.810 176.870 -0.002 0.000 1.244 27 L CA 0.184 55.023 54.840 -0.002 0.000 1.113 27 L CB 0.282 42.340 42.059 -0.001 0.000 1.352 27 L HN 0.830 nan 8.230 nan 0.000 0.433 28 T N 2.332 116.884 114.554 -0.003 0.000 2.900 28 T HA 0.291 4.641 4.350 -0.000 0.000 0.307 28 T C 0.970 175.669 174.700 -0.003 0.000 1.065 28 T CA 0.259 62.357 62.100 -0.003 0.000 1.105 28 T CB 1.092 69.957 68.868 -0.005 0.000 0.979 28 T HN 0.737 nan 8.240 nan 0.000 0.544 29 G N 1.861 110.660 108.800 -0.002 0.000 3.311 29 G HA2 0.472 4.432 3.960 -0.000 0.000 0.169 29 G HA3 0.472 4.432 3.960 -0.000 0.000 0.169 29 G C -0.437 174.462 174.900 -0.002 0.000 1.852 29 G CA -0.245 44.855 45.100 -0.001 0.000 1.010 29 G HN 0.773 nan 8.290 nan 0.000 0.530 30 S N -1.948 113.751 115.700 -0.001 0.000 2.533 30 S HA 0.596 5.066 4.470 -0.000 0.000 0.271 30 S C -0.635 173.964 174.600 -0.000 0.000 1.143 30 S CA 0.276 58.475 58.200 -0.001 0.000 0.891 30 S CB 1.819 65.019 63.200 0.001 0.000 1.105 30 S HN 1.434 nan 8.310 nan 0.000 0.468 31 A N 1.711 124.531 122.820 -0.001 0.000 3.214 31 A HA 0.681 5.001 4.320 -0.000 0.000 0.203 31 A C 0.436 178.020 177.584 0.000 0.000 0.960 31 A CA 0.332 52.369 52.037 -0.001 0.000 1.113 31 A CB -0.576 18.422 19.000 -0.002 0.000 1.280 31 A HN 2.188 nan 8.150 nan 0.000 0.573 32 A N -1.520 121.302 122.820 0.002 0.000 2.872 32 A HA 0.144 4.464 4.320 -0.000 0.000 0.273 32 A C 1.083 178.670 177.584 0.004 0.000 1.442 32 A CA 1.653 53.693 52.037 0.004 0.000 0.801 32 A CB -1.996 17.007 19.000 0.005 0.000 1.031 32 A HN 2.439 nan 8.150 nan 0.000 0.582 33 A N -1.485 121.335 122.820 0.000 0.000 3.322 33 A HA 0.923 5.243 4.320 -0.000 0.000 0.201 33 A C 0.883 178.467 177.584 0.001 0.000 1.668 33 A CA 0.814 52.850 52.037 -0.002 0.000 0.861 33 A CB 0.526 19.520 19.000 -0.011 0.000 1.769 33 A HN 0.809 nan 8.150 nan 0.000 0.578 34 K N -2.644 117.752 120.400 -0.005 0.000 2.954 34 K HA 0.500 4.820 4.320 -0.000 0.000 0.274 34 K C -0.855 175.735 176.600 -0.017 0.000 1.929 34 K CA 0.632 56.919 56.287 0.001 0.000 1.134 34 K CB 0.900 33.413 32.500 0.023 0.000 2.612 34 K HN 0.740 nan 8.250 nan 0.000 0.579 35 S N -0.424 115.253 115.700 -0.038 0.000 2.582 35 S HA 0.199 4.669 4.470 -0.000 0.000 0.296 35 S C -0.334 174.118 174.600 -0.247 0.000 1.118 35 S CA 0.000 58.148 58.200 -0.087 0.000 0.947 35 S CB 0.716 63.901 63.200 -0.024 0.000 1.131 35 S HN 0.455 nan 8.310 nan 0.000 0.453 36 T N 1.337 115.662 114.554 -0.380 0.000 3.113 36 T HA 0.254 4.604 4.350 -0.000 0.000 0.256 36 T C 0.605 174.804 174.700 -0.834 0.000 1.131 36 T CA 0.337 61.980 62.100 -0.762 0.000 1.074 36 T CB -0.089 68.522 68.868 -0.428 0.000 0.944 36 T HN 0.322 nan 8.240 nan 0.000 0.516 37 R N 0.958 121.252 120.500 -0.343 0.000 2.346 37 R HA 0.772 5.112 4.340 -0.000 0.000 0.311 37 R C 0.536 176.942 176.300 0.177 0.000 0.983 37 R CA -0.088 55.969 56.100 -0.073 0.000 0.880 37 R CB 1.580 31.859 30.300 -0.035 0.000 1.100 37 R HN 0.377 nan 8.270 nan 0.000 0.453 38 G N 0.178 109.155 108.800 0.295 0.000 3.086 38 G HA2 0.567 4.527 3.960 -0.000 0.000 0.282 38 G HA3 0.567 4.527 3.960 -0.000 0.000 0.282 38 G C -1.407 173.572 174.900 0.132 0.000 1.343 38 G CA -0.393 44.873 45.100 0.276 0.000 0.895 38 G HN 0.445 nan 8.290 nan 0.000 0.557 39 E N -0.465 119.781 120.200 0.077 0.000 2.307 39 E HA 0.409 4.759 4.350 -0.000 0.000 0.280 39 E C -1.205 175.403 176.600 0.012 0.000 0.900 39 E CA -0.578 55.846 56.400 0.041 0.000 0.790 39 E CB 2.308 32.027 29.700 0.031 0.000 1.261 39 E HN 0.270 nan 8.360 nan 0.000 0.405 40 V N 6.411 126.329 119.914 0.007 0.000 2.529 40 V HA -0.002 4.118 4.120 -0.000 0.000 0.292 40 V C 1.305 177.390 176.094 -0.015 0.000 1.028 40 V CA 0.546 62.839 62.300 -0.013 0.000 1.074 40 V CB 0.732 32.551 31.823 -0.007 0.000 0.958 40 V HN 0.809 nan 8.190 nan 0.000 0.481 41 L N 4.004 125.211 121.223 -0.026 0.000 2.253 41 L HA 0.448 4.788 4.340 -0.000 0.000 0.205 41 L C 0.919 177.777 176.870 -0.021 0.000 1.078 41 L CA 0.922 55.748 54.840 -0.022 0.000 0.805 41 L CB 0.062 42.103 42.059 -0.029 0.000 0.963 41 L HN 0.750 nan 8.230 nan 0.000 0.459 42 A N -0.300 122.504 122.820 -0.027 0.000 2.491 42 A HA 0.575 4.895 4.320 -0.000 0.000 0.293 42 A C -1.064 176.506 177.584 -0.024 0.000 1.047 42 A CA -0.419 51.605 52.037 -0.022 0.000 0.735 42 A CB 1.179 20.166 19.000 -0.022 0.000 1.281 42 A HN -0.173 nan 8.150 nan 0.000 0.398 43 V N 2.234 122.139 119.914 -0.014 0.000 2.607 43 V HA 0.592 4.712 4.120 -0.000 0.000 0.289 43 V C 1.385 177.477 176.094 -0.003 0.000 1.053 43 V CA 0.407 62.701 62.300 -0.010 0.000 0.996 43 V CB 1.397 33.219 31.823 -0.003 0.000 0.995 43 V HN 1.197 nan 8.190 nan 0.000 0.476 44 G N 2.280 111.080 108.800 0.001 0.000 2.611 44 G HA2 0.077 4.037 3.960 -0.000 0.000 0.273 44 G HA3 0.077 4.037 3.960 -0.000 0.000 0.273 44 G C 0.322 175.243 174.900 0.036 0.000 1.305 44 G CA -0.588 44.522 45.100 0.016 0.000 1.010 44 G HN 0.709 nan 8.290 nan 0.000 0.509 45 N N 0.958 119.696 118.700 0.063 0.000 2.878 45 N HA 0.268 5.008 4.740 -0.000 0.000 0.282 45 N C 1.215 176.761 175.510 0.059 0.000 1.284 45 N CA 0.809 53.894 53.050 0.059 0.000 1.053 45 N CB -0.048 38.479 38.487 0.067 0.000 1.382 45 N HN 1.019 nan 8.380 nan 0.000 0.529 46 G N 0.648 109.479 108.800 0.052 0.000 2.498 46 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.245 46 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.245 46 G C -0.455 174.492 174.900 0.077 0.000 1.204 46 G CA -0.484 44.638 45.100 0.037 0.000 0.933 46 G HN 0.508 nan 8.290 nan 0.000 0.574 47 R N -0.076 120.450 120.500 0.043 0.000 2.569 47 R HA 0.449 4.789 4.340 -0.000 0.000 0.293 47 R C -0.283 176.006 176.300 -0.018 0.000 1.186 47 R CA -0.752 55.404 56.100 0.094 0.000 0.956 47 R CB 0.366 30.711 30.300 0.074 0.000 1.196 47 R HN 0.542 nan 8.270 nan 0.000 0.444 48 I N 6.687 127.156 120.570 -0.168 0.000 2.293 48 I HA 0.165 4.335 4.170 -0.000 0.000 0.280 48 I C -0.323 175.761 176.117 -0.054 0.000 1.075 48 I CA 0.254 61.403 61.300 -0.252 0.000 1.702 48 I CB -0.287 37.371 38.000 -0.569 0.000 1.477 48 I HN 0.339 nan 8.210 nan 0.000 0.733 49 L N 1.616 122.834 121.223 -0.007 0.000 2.341 49 L HA 0.414 4.754 4.340 -0.000 0.000 0.254 49 L C 0.689 177.561 176.870 0.005 0.000 1.040 49 L CA -0.637 54.212 54.840 0.016 0.000 0.837 49 L CB 1.824 43.908 42.059 0.043 0.000 1.425 49 L HN 0.278 nan 8.230 nan 0.000 0.414 50 E N -0.126 120.078 120.200 0.007 0.000 4.005 50 E HA -0.350 4.000 4.350 -0.000 0.000 0.349 50 E C 0.565 177.165 176.600 -0.000 0.000 0.635 50 E CA 1.229 57.632 56.400 0.005 0.000 1.238 50 E CB -0.966 28.738 29.700 0.007 0.000 1.698 50 E HN 0.869 nan 8.360 nan 0.000 0.418 51 N N -1.841 116.855 118.700 -0.006 0.000 2.946 51 N HA -0.162 4.578 4.740 -0.000 0.000 0.207 51 N C 0.426 175.930 175.510 -0.010 0.000 0.906 51 N CA 1.190 54.235 53.050 -0.009 0.000 1.035 51 N CB -0.931 37.552 38.487 -0.006 0.000 0.998 51 N HN 0.443 nan 8.380 nan 0.000 0.595 52 G N 0.784 109.579 108.800 -0.008 0.000 3.064 52 G HA2 0.466 4.426 3.960 -0.000 0.000 0.286 52 G HA3 0.466 4.426 3.960 -0.000 0.000 0.286 52 G C -0.503 174.390 174.900 -0.011 0.000 0.834 52 G CA 0.731 45.827 45.100 -0.008 0.000 1.856 52 G HN 0.486 nan 8.290 nan 0.000 0.559 53 E N -0.867 119.323 120.200 -0.017 0.000 8.710 53 E HA -0.227 4.123 4.350 -0.000 0.000 0.468 53 E C -0.007 176.575 176.600 -0.030 0.000 1.162 53 E CA 0.345 56.732 56.400 -0.022 0.000 2.026 53 E CB -0.481 29.210 29.700 -0.016 0.000 1.008 53 E HN 0.234 nan 8.360 nan 0.000 0.263 54 V N 2.578 122.467 119.914 -0.042 0.000 2.149 54 V HA 0.025 4.145 4.120 -0.000 0.000 0.245 54 V C 0.885 176.961 176.094 -0.031 0.000 1.349 54 V CA 0.419 62.686 62.300 -0.055 0.000 1.289 54 V CB -1.032 30.739 31.823 -0.086 0.000 1.401 54 V HN 0.447 nan 8.190 nan 0.000 0.501 55 K N 5.190 125.579 120.400 -0.017 0.000 2.336 55 K HA 0.281 4.601 4.320 -0.000 0.000 0.262 55 K C -2.379 174.222 176.600 0.001 0.000 0.992 55 K CA -1.015 55.268 56.287 -0.006 0.000 0.927 55 K CB 0.382 32.882 32.500 -0.001 0.000 0.956 55 K HN 0.269 nan 8.250 nan 0.000 0.495 56 P HA 0.163 nan 4.420 nan 0.000 0.277 56 P C -0.413 176.896 177.300 0.014 0.000 1.276 56 P CA -0.434 62.672 63.100 0.009 0.000 0.788 56 P CB 0.561 32.264 31.700 0.006 0.000 1.114 57 L N -0.179 121.053 121.223 0.015 0.000 2.334 57 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 57 L C 1.248 178.126 176.870 0.013 0.000 1.020 57 L CA -0.357 54.492 54.840 0.016 0.000 0.812 57 L CB 0.790 42.859 42.059 0.017 0.000 1.264 57 L HN 0.267 nan 8.230 nan 0.000 0.439 58 D N 0.380 120.788 120.400 0.013 0.000 2.349 58 D HA 0.035 4.675 4.640 -0.000 0.000 0.224 58 D C 0.098 176.405 176.300 0.013 0.000 1.029 58 D CA 0.125 54.133 54.000 0.012 0.000 0.879 58 D CB 0.286 41.094 40.800 0.013 0.000 0.906 58 D HN 0.239 nan 8.370 nan 0.000 0.528 59 V N -1.287 118.635 119.914 0.013 0.000 2.837 59 V HA 0.604 4.724 4.120 -0.000 0.000 0.310 59 V C -0.130 175.969 176.094 0.009 0.000 1.059 59 V CA -0.863 61.445 62.300 0.013 0.000 1.004 59 V CB 1.815 33.646 31.823 0.013 0.000 1.045 59 V HN 0.034 nan 8.190 nan 0.000 0.465 60 K N 1.166 121.571 120.400 0.008 0.000 2.482 60 K HA 0.630 4.950 4.320 -0.000 0.000 0.257 60 K C -1.231 175.372 176.600 0.004 0.000 0.969 60 K CA -0.821 55.469 56.287 0.006 0.000 0.842 60 K CB 1.897 34.400 32.500 0.006 0.000 1.359 60 K HN 0.485 nan 8.250 nan 0.000 0.441 61 V N 1.364 121.279 119.914 0.002 0.000 2.529 61 V HA 0.239 4.359 4.120 -0.000 0.000 0.292 61 V C 1.438 177.533 176.094 0.002 0.000 1.028 61 V CA 1.695 63.995 62.300 -0.000 0.000 1.074 61 V CB -0.095 31.727 31.823 -0.002 0.000 0.958 61 V HN 1.132 nan 8.190 nan 0.000 0.481 62 G N 3.727 112.529 108.800 0.003 0.000 2.175 62 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 62 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 62 G C -0.037 174.870 174.900 0.012 0.000 0.982 62 G CA -0.045 45.059 45.100 0.007 0.000 0.641 62 G HN 0.663 nan 8.290 nan 0.000 0.527 63 D N 0.372 120.781 120.400 0.014 0.000 2.458 63 D HA 0.260 4.900 4.640 -0.000 0.000 0.243 63 D C 1.448 177.767 176.300 0.032 0.000 1.146 63 D CA 0.070 54.083 54.000 0.021 0.000 0.877 63 D CB 0.489 41.302 40.800 0.022 0.000 1.176 63 D HN 0.341 nan 8.370 nan 0.000 0.461 64 I N 2.993 123.584 120.570 0.034 0.000 3.078 64 I HA -0.015 4.155 4.170 -0.000 0.000 0.296 64 I C 0.594 176.748 176.117 0.062 0.000 1.195 64 I CA -0.508 60.818 61.300 0.044 0.000 1.542 64 I CB -0.571 37.448 38.000 0.031 0.000 1.414 64 I HN 0.082 nan 8.210 nan 0.000 0.598 65 V N 0.577 120.542 119.914 0.086 0.000 2.901 65 V HA 0.144 4.264 4.120 -0.000 0.000 0.307 65 V C 0.280 176.465 176.094 0.152 0.000 1.084 65 V CA -0.165 62.203 62.300 0.114 0.000 1.184 65 V CB 0.653 32.555 31.823 0.131 0.000 0.941 65 V HN 0.257 nan 8.190 nan 0.000 0.493 66 I N 5.518 126.146 120.570 0.095 0.000 2.331 66 I HA 0.589 4.759 4.170 -0.000 0.000 0.292 66 I C -0.086 176.080 176.117 0.082 0.000 0.998 66 I CA -0.172 61.136 61.300 0.013 0.000 1.267 66 I CB 0.947 38.927 38.000 -0.034 0.000 1.386 66 I HN 0.854 nan 8.210 nan 0.000 0.476 67 F N 4.368 124.317 119.950 -0.001 0.000 2.620 67 F HA 0.493 5.020 4.527 -0.000 0.000 0.320 67 F C -0.475 175.326 175.800 0.001 0.000 1.069 67 F CA -1.193 56.806 58.000 -0.002 0.000 0.953 67 F CB 0.978 39.975 39.000 -0.005 0.000 1.322 67 F HN 0.312 nan 8.300 nan 0.000 0.479 68 N N 1.481 120.276 118.700 0.157 0.000 2.497 68 N HA -0.030 4.710 4.740 -0.000 0.000 0.271 68 N C -0.563 175.025 175.510 0.129 0.000 1.142 68 N CA 0.022 53.112 53.050 0.066 0.000 0.965 68 N CB 0.639 39.180 38.487 0.090 0.000 1.077 68 N HN 0.765 nan 8.380 nan 0.000 0.462 69 D N 2.797 123.199 120.400 0.005 0.000 2.977 69 D HA 0.170 4.810 4.640 -0.000 0.000 0.241 69 D C 0.029 176.386 176.300 0.095 0.000 1.206 69 D CA 0.039 54.074 54.000 0.058 0.000 0.902 69 D CB -0.502 40.280 40.800 -0.029 0.000 1.131 69 D HN 0.617 nan 8.370 nan 0.000 0.447 70 G N -0.809 108.066 108.800 0.125 0.000 2.685 70 G HA2 0.095 4.055 3.960 -0.000 0.000 0.298 70 G HA3 0.095 4.055 3.960 -0.000 0.000 0.298 70 G C 0.176 175.160 174.900 0.140 0.000 1.277 70 G CA -0.659 44.517 45.100 0.126 0.000 0.986 70 G HN 0.178 nan 8.290 nan 0.000 0.487 71 Y N 0.683 121.004 120.300 0.036 0.000 2.465 71 Y HA -0.074 4.476 4.550 -0.000 0.000 0.289 71 Y C 2.365 178.277 175.900 0.019 0.000 1.150 71 Y CA 2.025 60.139 58.100 0.024 0.000 1.293 71 Y CB -0.046 38.424 38.460 0.016 0.000 0.977 71 Y HN 0.478 nan 8.280 nan 0.000 0.556 72 G N -0.280 108.505 108.800 -0.025 0.000 2.432 72 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 72 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 72 G C 0.412 175.231 174.900 -0.135 0.000 1.135 72 G CA 0.636 45.683 45.100 -0.088 0.000 0.767 72 G HN 0.142 nan 8.290 nan 0.000 0.550 73 V N 2.260 122.122 119.914 -0.086 0.000 2.479 73 V HA 0.216 4.336 4.120 -0.000 0.000 0.281 73 V C -0.178 175.826 176.094 -0.150 0.000 1.031 73 V CA -0.170 62.071 62.300 -0.099 0.000 1.038 73 V CB 0.966 32.789 31.823 -0.000 0.000 0.981 73 V HN 0.120 nan 8.190 nan 0.000 0.478 74 K N 2.945 123.249 120.400 -0.160 0.000 2.156 74 K HA 0.596 4.916 4.320 -0.000 0.000 0.254 74 K C -0.207 176.328 176.600 -0.108 0.000 0.950 74 K CA -0.432 55.769 56.287 -0.145 0.000 0.849 74 K CB 2.008 34.417 32.500 -0.151 0.000 1.100 74 K HN 0.561 nan 8.250 nan 0.000 0.434 75 S N 1.218 116.871 115.700 -0.078 0.000 2.549 75 S HA 0.507 4.977 4.470 -0.000 0.000 0.297 75 S C -1.003 173.566 174.600 -0.052 0.000 1.115 75 S CA -0.503 57.662 58.200 -0.059 0.000 1.059 75 S CB 0.742 63.922 63.200 -0.034 0.000 1.046 75 S HN 0.396 nan 8.310 nan 0.000 0.506 76 E N 1.598 121.770 120.200 -0.047 0.000 2.413 76 E HA 0.345 4.695 4.350 -0.000 0.000 0.277 76 E C -1.573 175.008 176.600 -0.031 0.000 0.958 76 E CA -0.800 55.576 56.400 -0.039 0.000 0.779 76 E CB 1.881 31.554 29.700 -0.046 0.000 1.278 76 E HN 0.398 nan 8.360 nan 0.000 0.456 77 K N 1.815 122.201 120.400 -0.024 0.000 2.334 77 K HA 0.409 4.729 4.320 -0.000 0.000 0.265 77 K C -1.132 175.458 176.600 -0.018 0.000 1.039 77 K CA -0.423 55.853 56.287 -0.018 0.000 0.920 77 K CB 0.026 32.517 32.500 -0.014 0.000 1.160 77 K HN 0.240 nan 8.250 nan 0.000 0.451 78 I N 4.581 125.140 120.570 -0.018 0.000 2.328 78 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 78 I C -0.185 175.924 176.117 -0.013 0.000 1.012 78 I CA 0.066 61.355 61.300 -0.017 0.000 1.195 78 I CB 1.390 39.378 38.000 -0.021 0.000 1.350 78 I HN 0.736 nan 8.210 nan 0.000 0.464 79 D N 4.054 124.447 120.400 -0.011 0.000 3.006 79 D HA -0.291 4.349 4.640 -0.000 0.000 0.208 79 D C 0.677 176.973 176.300 -0.007 0.000 1.116 79 D CA 1.440 55.435 54.000 -0.008 0.000 0.998 79 D CB -0.736 40.060 40.800 -0.008 0.000 1.124 79 D HN 0.837 nan 8.370 nan 0.000 0.413 80 N N -1.697 116.998 118.700 -0.007 0.000 2.949 80 N HA -0.147 4.593 4.740 -0.000 0.000 0.167 80 N C -0.092 175.414 175.510 -0.006 0.000 1.121 80 N CA 0.556 53.602 53.050 -0.006 0.000 1.159 80 N CB -0.427 38.058 38.487 -0.004 0.000 0.988 80 N HN 0.314 nan 8.380 nan 0.000 0.566 81 E N 2.039 122.234 120.200 -0.007 0.000 2.373 81 E HA 0.181 4.531 4.350 -0.000 0.000 0.263 81 E C -0.242 176.352 176.600 -0.010 0.000 1.073 81 E CA 0.093 56.489 56.400 -0.007 0.000 0.894 81 E CB 0.588 30.283 29.700 -0.008 0.000 1.008 81 E HN -0.041 nan 8.360 nan 0.000 0.420 82 E N 1.652 121.846 120.200 -0.009 0.000 2.289 82 E HA 0.247 4.597 4.350 -0.000 0.000 0.278 82 E C -0.557 176.031 176.600 -0.021 0.000 1.032 82 E CA -0.354 56.038 56.400 -0.013 0.000 0.854 82 E CB 1.077 30.774 29.700 -0.005 0.000 1.046 82 E HN 0.349 nan 8.360 nan 0.000 0.409 83 V N 0.264 120.158 119.914 -0.034 0.000 2.876 83 V HA 0.569 4.689 4.120 -0.000 0.000 0.312 83 V C -0.759 175.290 176.094 -0.076 0.000 1.085 83 V CA -1.146 61.123 62.300 -0.052 0.000 0.945 83 V CB 1.732 33.523 31.823 -0.053 0.000 1.017 83 V HN 0.342 nan 8.190 nan 0.000 0.428 84 L N 4.212 125.365 121.223 -0.118 0.000 2.325 84 L HA 0.695 5.035 4.340 -0.000 0.000 0.278 84 L C -0.202 176.548 176.870 -0.200 0.000 1.023 84 L CA -0.276 54.458 54.840 -0.177 0.000 0.811 84 L CB 1.558 43.450 42.059 -0.279 0.000 1.249 84 L HN 0.639 nan 8.230 nan 0.000 0.431 85 I N 4.606 125.063 120.570 -0.188 0.000 2.533 85 I HA 0.623 4.793 4.170 -0.000 0.000 0.290 85 I C -0.300 175.711 176.117 -0.177 0.000 1.056 85 I CA -0.541 60.659 61.300 -0.167 0.000 1.057 85 I CB 1.824 39.751 38.000 -0.122 0.000 1.240 85 I HN 0.572 nan 8.210 nan 0.000 0.423 86 M N 2.813 122.314 119.600 -0.166 0.000 3.213 86 M HA 0.605 5.085 4.480 -0.000 0.000 0.278 86 M C -1.352 174.892 176.300 -0.092 0.000 1.332 86 M CA -0.556 54.666 55.300 -0.131 0.000 0.810 86 M CB 1.556 34.071 32.600 -0.143 0.000 1.676 86 M HN 0.406 nan 8.290 nan 0.000 0.463 87 S N 0.015 115.680 115.700 -0.059 0.000 2.693 87 S HA 0.327 4.797 4.470 -0.000 0.000 0.276 87 S C 0.789 175.381 174.600 -0.015 0.000 1.192 87 S CA -0.398 57.779 58.200 -0.037 0.000 0.994 87 S CB 1.719 64.904 63.200 -0.025 0.000 1.012 87 S HN 0.788 nan 8.310 nan 0.000 0.550 88 E N 0.923 121.121 120.200 -0.003 0.000 2.153 88 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 88 E C 1.521 178.134 176.600 0.022 0.000 0.988 88 E CA 1.097 57.505 56.400 0.012 0.000 0.811 88 E CB -0.149 29.561 29.700 0.015 0.000 0.746 88 E HN 0.595 nan 8.360 nan 0.000 0.466 89 S N 0.901 116.613 115.700 0.020 0.000 2.419 89 S HA -0.144 4.326 4.470 -0.000 0.000 0.235 89 S C 1.134 175.757 174.600 0.038 0.000 1.019 89 S CA 1.293 59.509 58.200 0.026 0.000 0.982 89 S CB -0.097 63.117 63.200 0.022 0.000 0.789 89 S HN 0.369 nan 8.310 nan 0.000 0.490 90 D N 0.340 120.765 120.400 0.042 0.000 2.354 90 D HA 0.175 4.815 4.640 -0.000 0.000 0.209 90 D C 0.360 176.731 176.300 0.118 0.000 1.015 90 D CA 0.226 54.270 54.000 0.073 0.000 0.867 90 D CB 0.242 41.078 40.800 0.060 0.000 0.933 90 D HN 0.370 nan 8.370 nan 0.000 0.520 91 I N 1.696 122.323 120.570 0.095 0.000 2.416 91 I HA 0.051 4.221 4.170 -0.000 0.000 0.288 91 I C 1.442 177.610 176.117 0.084 0.000 1.051 91 I CA -0.211 61.161 61.300 0.119 0.000 1.375 91 I CB 1.559 39.608 38.000 0.082 0.000 1.407 91 I HN -0.231 nan 8.210 nan 0.000 0.516 92 L N 5.865 127.137 121.223 0.082 0.000 2.362 92 L HA 0.470 4.810 4.340 -0.000 0.000 0.204 92 L C 0.750 177.639 176.870 0.032 0.000 1.060 92 L CA 0.255 55.121 54.840 0.043 0.000 0.827 92 L CB 0.009 42.080 42.059 0.021 0.000 1.027 92 L HN 0.762 nan 8.230 nan 0.000 0.474 93 A N -0.869 121.972 122.820 0.035 0.000 2.566 93 A HA 0.674 4.994 4.320 -0.000 0.000 0.290 93 A C -1.054 176.548 177.584 0.028 0.000 1.071 93 A CA -0.592 51.459 52.037 0.024 0.000 0.658 93 A CB 0.948 19.954 19.000 0.009 0.000 1.285 93 A HN 0.012 nan 8.150 nan 0.000 0.427 94 I N -1.550 119.032 120.570 0.021 0.000 4.499 94 I HA 0.973 5.143 4.170 -0.000 0.000 0.204 94 I C 0.230 176.353 176.117 0.011 0.000 0.872 94 I CA -0.448 60.863 61.300 0.019 0.000 1.678 94 I CB 0.934 38.947 38.000 0.022 0.000 1.189 94 I HN 1.360 nan 8.210 nan 0.000 0.376 95 V N 0.000 119.920 119.914 0.009 0.000 2.409 95 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 95 V CA 0.000 nan 62.300 nan 0.000 1.235 95 V CB 0.000 nan 31.823 nan 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556