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 2eg2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIKP FKLDEVKDAL VEIGIGGMTV TEVKGFXXXX XXXXXXXXXX DATA SEQUENCE XXXDFLPKVK IEVVVRDEDV EKVVETIVKT AQTGRVGDGK IFIIPVEDVI DATA SEQUENCE RIRTGERGEQ AI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 1.595 121.998 120.400 0.005 0.000 2.469 2 K HA 0.562 4.881 4.320 -0.001 0.000 0.254 2 K C -1.467 175.140 176.600 0.010 0.000 0.939 2 K CA -0.764 55.529 56.287 0.009 0.000 0.812 2 K CB 3.268 35.775 32.500 0.011 0.000 1.301 2 K HN 0.694 nan 8.250 nan 0.000 0.433 3 K N 2.737 123.146 120.400 0.016 0.000 2.183 3 K HA 0.418 4.737 4.320 -0.001 0.000 0.274 3 K C -0.686 175.931 176.600 0.028 0.000 1.009 3 K CA -0.413 55.886 56.287 0.019 0.000 0.888 3 K CB 0.603 33.115 32.500 0.021 0.000 1.078 3 K HN 0.535 nan 8.250 nan 0.000 0.459 4 I N 3.964 124.546 120.570 0.020 0.000 2.355 4 I HA 0.178 4.347 4.170 -0.001 0.000 0.288 4 I C -0.375 175.752 176.117 0.017 0.000 0.999 4 I CA -0.540 60.770 61.300 0.016 0.000 1.163 4 I CB 1.630 39.627 38.000 -0.005 0.000 1.316 4 I HN 0.682 nan 8.210 nan 0.000 0.454 5 E N 6.394 126.620 120.200 0.043 0.000 2.129 5 E HA 0.696 5.046 4.350 -0.001 0.000 0.268 5 E C -1.338 175.235 176.600 -0.045 0.000 0.900 5 E CA -0.646 55.785 56.400 0.052 0.000 0.755 5 E CB 1.589 31.392 29.700 0.171 0.000 1.117 5 E HN 0.717 nan 8.360 nan 0.000 0.410 6 A N 5.518 128.291 122.820 -0.078 0.000 2.355 6 A HA 0.556 4.875 4.320 -0.001 0.000 0.317 6 A C -1.029 176.481 177.584 -0.122 0.000 1.094 6 A CA -0.780 51.162 52.037 -0.157 0.000 0.764 6 A CB 0.877 19.801 19.000 -0.127 0.000 1.230 6 A HN 0.564 nan 8.150 nan 0.000 0.448 7 I N 3.991 124.465 120.570 -0.160 0.000 2.330 7 I HA 0.454 4.624 4.170 -0.001 0.000 0.289 7 I C 0.044 176.097 176.117 -0.106 0.000 1.001 7 I CA -0.317 60.927 61.300 -0.095 0.000 1.193 7 I CB 0.424 38.387 38.000 -0.061 0.000 1.345 7 I HN 0.708 nan 8.210 nan 0.000 0.461 8 I N 2.456 122.968 120.570 -0.096 0.000 3.145 8 I HA 0.586 4.755 4.170 -0.001 0.000 0.313 8 I C -0.208 175.832 176.117 -0.129 0.000 1.122 8 I CA -1.264 59.962 61.300 -0.124 0.000 0.987 8 I CB 1.947 39.859 38.000 -0.147 0.000 1.236 8 I HN 0.273 nan 8.210 nan 0.000 0.453 9 K N 2.763 123.043 120.400 -0.199 0.000 2.401 9 K HA 0.193 4.513 4.320 -0.001 0.000 0.278 9 K C -1.894 174.549 176.600 -0.260 0.000 1.018 9 K CA -0.997 55.158 56.287 -0.221 0.000 0.981 9 K CB 0.557 32.842 32.500 -0.358 0.000 0.933 9 K HN 0.394 nan 8.250 nan 0.000 0.477 10 P HA -0.218 nan 4.420 nan 0.000 0.216 10 P C 0.823 178.113 177.300 -0.017 0.000 1.154 10 P CA 1.330 64.414 63.100 -0.027 0.000 0.865 10 P CB -0.017 31.716 31.700 0.056 0.000 0.789 11 F N -1.657 118.295 119.950 0.004 0.000 2.641 11 F HA 0.099 4.626 4.527 0.000 0.000 0.298 11 F C 1.368 177.168 175.800 -0.000 0.000 1.146 11 F CA 0.749 58.750 58.000 0.003 0.000 1.464 11 F CB -0.820 38.182 39.000 0.004 0.000 1.101 11 F HN -0.269 nan 8.300 nan 0.000 0.585 12 K N 0.816 120.906 120.400 -0.517 0.000 2.404 12 K HA 0.120 4.440 4.320 -0.001 0.000 0.194 12 K C 1.818 178.325 176.600 -0.155 0.000 1.023 12 K CA 0.171 56.240 56.287 -0.363 0.000 1.094 12 K CB -0.183 32.021 32.500 -0.493 0.000 0.841 12 K HN 0.377 nan 8.250 nan 0.000 0.523 13 L N 2.013 123.172 121.223 -0.107 0.000 1.989 13 L HA -0.198 4.141 4.340 -0.001 0.000 0.211 13 L C 1.371 178.222 176.870 -0.032 0.000 1.071 13 L CA 2.067 56.871 54.840 -0.061 0.000 0.749 13 L CB -0.470 41.567 42.059 -0.037 0.000 0.890 13 L HN 0.062 nan 8.230 nan 0.000 0.431 14 D N -0.344 120.052 120.400 -0.008 0.000 2.117 14 D HA -0.196 4.444 4.640 -0.001 0.000 0.197 14 D C 2.097 178.396 176.300 -0.003 0.000 0.987 14 D CA 1.581 55.582 54.000 0.002 0.000 0.829 14 D CB -0.073 40.738 40.800 0.018 0.000 0.961 14 D HN 0.551 nan 8.370 nan 0.000 0.460 15 E N 0.206 120.404 120.200 -0.002 0.000 2.051 15 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 15 E C 2.307 178.896 176.600 -0.019 0.000 0.991 15 E CA 0.675 57.072 56.400 -0.004 0.000 0.799 15 E CB 0.067 29.768 29.700 0.001 0.000 0.748 15 E HN 0.064 nan 8.360 nan 0.000 0.449 16 V N 1.800 121.691 119.914 -0.037 0.000 2.358 16 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 16 V C 2.404 178.480 176.094 -0.030 0.000 1.047 16 V CA 1.597 63.871 62.300 -0.042 0.000 1.035 16 V CB -0.472 31.314 31.823 -0.063 0.000 0.658 16 V HN 0.223 nan 8.190 nan 0.000 0.452 17 K N 0.073 120.457 120.400 -0.026 0.000 2.026 17 K HA -0.245 4.074 4.320 -0.001 0.000 0.208 17 K C 1.835 178.427 176.600 -0.013 0.000 1.048 17 K CA 2.105 58.381 56.287 -0.019 0.000 0.929 17 K CB -0.379 32.112 32.500 -0.015 0.000 0.713 17 K HN 0.430 nan 8.250 nan 0.000 0.439 18 D N 0.435 120.830 120.400 -0.010 0.000 2.117 18 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 18 D C 1.800 178.095 176.300 -0.008 0.000 0.987 18 D CA 1.427 55.423 54.000 -0.006 0.000 0.829 18 D CB -0.226 40.572 40.800 -0.002 0.000 0.961 18 D HN 0.348 nan 8.370 nan 0.000 0.460 19 A N 0.539 123.352 122.820 -0.011 0.000 1.933 19 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 19 A C 2.391 179.967 177.584 -0.013 0.000 1.175 19 A CA 0.909 52.939 52.037 -0.012 0.000 0.628 19 A CB -0.701 18.290 19.000 -0.015 0.000 0.814 19 A HN 0.209 nan 8.150 nan 0.000 0.444 20 L N -0.773 120.441 121.223 -0.015 0.000 2.109 20 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 20 L C 2.482 179.345 176.870 -0.011 0.000 1.086 20 L CA 0.757 55.588 54.840 -0.015 0.000 0.760 20 L CB -0.462 41.586 42.059 -0.018 0.000 0.910 20 L HN 0.230 nan 8.230 nan 0.000 0.437 21 V N -0.125 119.783 119.914 -0.009 0.000 2.343 21 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 21 V C 2.378 178.468 176.094 -0.006 0.000 1.051 21 V CA 1.674 63.970 62.300 -0.007 0.000 1.036 21 V CB -0.450 31.370 31.823 -0.006 0.000 0.654 21 V HN 0.457 nan 8.190 nan 0.000 0.451 22 E N 0.276 120.473 120.200 -0.006 0.000 2.153 22 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 22 E C 1.884 178.481 176.600 -0.005 0.000 0.988 22 E CA 1.761 58.158 56.400 -0.005 0.000 0.811 22 E CB -0.195 29.502 29.700 -0.005 0.000 0.746 22 E HN 0.831 nan 8.360 nan 0.000 0.466 23 I N -3.587 116.979 120.570 -0.007 0.000 3.810 23 I HA 0.343 4.512 4.170 -0.001 0.000 0.322 23 I C 1.109 177.223 176.117 -0.006 0.000 1.288 23 I CA 0.450 61.747 61.300 -0.006 0.000 1.143 23 I CB 0.381 38.376 38.000 -0.008 0.000 1.012 23 I HN 0.057 nan 8.210 nan 0.000 0.423 24 G N 1.489 110.286 108.800 -0.006 0.000 2.159 24 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.227 24 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.227 24 G C 0.061 174.958 174.900 -0.005 0.000 0.986 24 G CA -0.352 44.745 45.100 -0.005 0.000 0.651 24 G HN 0.282 nan 8.290 nan 0.000 0.523 25 I N 2.250 122.816 120.570 -0.007 0.000 2.587 25 I HA 0.223 4.393 4.170 -0.001 0.000 0.284 25 I C 1.888 178.002 176.117 -0.006 0.000 1.134 25 I CA 1.256 62.552 61.300 -0.007 0.000 1.410 25 I CB 0.588 38.583 38.000 -0.009 0.000 1.392 25 I HN 0.135 nan 8.210 nan 0.000 0.545 26 G N 5.761 114.558 108.800 -0.005 0.000 2.430 26 G HA2 0.152 4.112 3.960 -0.001 0.000 0.216 26 G HA3 0.152 4.112 3.960 -0.001 0.000 0.216 26 G C 0.659 175.557 174.900 -0.005 0.000 1.146 26 G CA 0.557 45.654 45.100 -0.004 0.000 0.793 26 G HN 0.734 nan 8.290 nan 0.000 0.537 27 G N -0.671 108.126 108.800 -0.005 0.000 2.660 27 G HA2 0.629 4.588 3.960 -0.001 0.000 0.294 27 G HA3 0.629 4.588 3.960 -0.001 0.000 0.294 27 G C -0.949 173.947 174.900 -0.007 0.000 1.369 27 G CA -0.677 44.420 45.100 -0.005 0.000 0.912 27 G HN 0.621 nan 8.290 nan 0.000 0.479 28 M N -0.439 119.156 119.600 -0.007 0.000 2.471 28 M HA 0.663 5.143 4.480 -0.001 0.000 0.284 28 M C -1.684 174.611 176.300 -0.008 0.000 1.203 28 M CA -0.647 54.648 55.300 -0.008 0.000 0.915 28 M CB 2.142 34.736 32.600 -0.012 0.000 1.734 28 M HN 0.349 nan 8.290 nan 0.000 0.485 29 T N 2.301 116.850 114.554 -0.008 0.000 2.792 29 T HA 0.682 5.032 4.350 -0.001 0.000 0.280 29 T C -0.847 173.848 174.700 -0.010 0.000 0.990 29 T CA -0.534 61.562 62.100 -0.007 0.000 0.960 29 T CB 1.802 70.667 68.868 -0.005 0.000 0.939 29 T HN 0.524 nan 8.240 nan 0.000 0.439 30 V N 3.623 123.531 119.914 -0.010 0.000 2.495 30 V HA 0.626 4.746 4.120 -0.001 0.000 0.298 30 V C -0.016 176.071 176.094 -0.012 0.000 1.031 30 V CA -0.677 61.615 62.300 -0.013 0.000 0.871 30 V CB 2.068 33.883 31.823 -0.014 0.000 0.988 30 V HN 0.990 nan 8.190 nan 0.000 0.432 31 T N 3.520 118.066 114.554 -0.013 0.000 2.861 31 T HA 0.418 4.768 4.350 -0.001 0.000 0.287 31 T C -0.515 174.175 174.700 -0.016 0.000 1.003 31 T CA -0.654 61.438 62.100 -0.014 0.000 0.977 31 T CB 1.643 70.501 68.868 -0.015 0.000 0.996 31 T HN 0.681 nan 8.240 nan 0.000 0.448 32 E N 1.919 122.110 120.200 -0.016 0.000 2.259 32 E HA 0.464 4.814 4.350 -0.001 0.000 0.281 32 E C 0.104 176.688 176.600 -0.026 0.000 1.037 32 E CA -0.524 55.867 56.400 -0.015 0.000 0.854 32 E CB 0.934 30.628 29.700 -0.010 0.000 1.051 32 E HN 0.486 nan 8.360 nan 0.000 0.409 33 V N 0.011 119.908 119.914 -0.028 0.000 3.105 33 V HA 0.639 4.759 4.120 -0.001 0.000 0.311 33 V C -0.934 175.132 176.094 -0.047 0.000 1.287 33 V CA -1.083 61.187 62.300 -0.050 0.000 1.066 33 V CB 2.106 33.901 31.823 -0.047 0.000 1.105 33 V HN 0.512 nan 8.190 nan 0.000 0.462 34 K N -0.326 120.019 120.400 -0.091 0.000 2.435 34 K HA 0.898 5.218 4.320 -0.001 0.000 0.251 34 K C -0.370 176.215 176.600 -0.023 0.000 0.954 34 K CA -0.193 56.066 56.287 -0.047 0.000 0.820 34 K CB 2.387 34.818 32.500 -0.114 0.000 1.292 34 K HN 1.371 nan 8.250 nan 0.000 0.436 35 G N 0.748 109.663 108.800 0.192 0.000 2.548 35 G HA2 0.716 4.675 3.960 -0.001 0.000 0.301 35 G HA3 0.716 4.675 3.960 -0.001 0.000 0.301 35 G C -1.890 173.245 174.900 0.391 0.000 1.349 35 G CA -0.676 44.572 45.100 0.246 0.000 0.792 35 G HN 0.524 nan 8.290 nan 0.000 0.481 55 F N 1.621 121.649 119.950 0.129 0.000 2.394 55 F HA 0.482 5.008 4.527 -0.001 0.000 0.340 55 F C 0.624 176.487 175.800 0.106 0.000 1.105 55 F CA -0.326 57.774 58.000 0.166 0.000 1.124 55 F CB 1.398 40.481 39.000 0.138 0.000 1.145 55 F HN -0.347 nan 8.300 nan 0.000 0.505 56 L N 4.709 126.122 121.223 0.317 0.000 2.342 56 L HA 0.495 4.835 4.340 -0.001 0.000 0.271 56 L C -2.293 174.668 176.870 0.152 0.000 1.008 56 L CA -2.297 52.657 54.840 0.189 0.000 0.818 56 L CB 2.310 44.461 42.059 0.153 0.000 1.296 56 L HN 0.327 nan 8.230 nan 0.000 0.427 57 P HA 0.177 nan 4.420 nan 0.000 0.271 57 P C -1.307 176.029 177.300 0.060 0.000 1.216 57 P CA -0.218 62.925 63.100 0.072 0.000 0.771 57 P CB 1.181 32.919 31.700 0.062 0.000 0.864 58 K N 1.365 121.784 120.400 0.032 0.000 2.439 58 K HA 0.607 4.927 4.320 -0.001 0.000 0.260 58 K C -1.015 175.580 176.600 -0.009 0.000 1.032 58 K CA -1.096 55.197 56.287 0.010 0.000 0.882 58 K CB 1.918 34.423 32.500 0.009 0.000 1.420 58 K HN 0.153 nan 8.250 nan 0.000 0.455 59 V N 1.339 121.236 119.914 -0.028 0.000 2.540 59 V HA 0.342 4.462 4.120 -0.001 0.000 0.302 59 V C -0.321 175.752 176.094 -0.036 0.000 1.035 59 V CA -0.884 61.398 62.300 -0.031 0.000 0.873 59 V CB 1.935 33.735 31.823 -0.040 0.000 0.992 59 V HN 0.581 nan 8.190 nan 0.000 0.428 60 K N 5.301 125.686 120.400 -0.026 0.000 2.185 60 K HA 0.674 4.994 4.320 -0.001 0.000 0.269 60 K C -1.309 175.277 176.600 -0.022 0.000 0.987 60 K CA -0.480 55.794 56.287 -0.021 0.000 0.865 60 K CB 1.138 33.635 32.500 -0.005 0.000 1.090 60 K HN 0.622 nan 8.250 nan 0.000 0.450 61 I N 3.357 123.910 120.570 -0.028 0.000 2.433 61 I HA 0.252 4.422 4.170 -0.001 0.000 0.292 61 I C -0.594 175.513 176.117 -0.016 0.000 1.001 61 I CA -0.689 60.596 61.300 -0.026 0.000 1.119 61 I CB 2.085 40.062 38.000 -0.038 0.000 1.289 61 I HN 0.607 nan 8.210 nan 0.000 0.438 62 E N 5.561 125.756 120.200 -0.009 0.000 2.199 62 E HA 0.582 4.931 4.350 -0.001 0.000 0.265 62 E C -1.342 175.256 176.600 -0.004 0.000 0.882 62 E CA -0.698 55.702 56.400 -0.000 0.000 0.759 62 E CB 2.888 32.591 29.700 0.005 0.000 1.148 62 E HN 0.404 nan 8.360 nan 0.000 0.412 63 V N -0.230 119.682 119.914 -0.003 0.000 2.841 63 V HA 0.646 4.765 4.120 -0.001 0.000 0.310 63 V C -0.666 175.428 176.094 -0.000 0.000 1.090 63 V CA -0.875 61.422 62.300 -0.005 0.000 0.930 63 V CB 1.754 33.571 31.823 -0.009 0.000 1.014 63 V HN 0.356 nan 8.190 nan 0.000 0.425 64 V N 5.045 124.958 119.914 -0.000 0.000 2.417 64 V HA 0.810 4.930 4.120 -0.001 0.000 0.291 64 V C 0.122 176.216 176.094 -0.000 0.000 1.024 64 V CA 0.025 62.326 62.300 0.001 0.000 0.861 64 V CB 1.500 33.324 31.823 0.002 0.000 0.985 64 V HN 1.235 nan 8.190 nan 0.000 0.436 65 V N 2.767 122.681 119.914 0.000 0.000 3.160 65 V HA 0.695 4.814 4.120 -0.001 0.000 0.310 65 V C -0.269 175.825 176.094 -0.000 0.000 1.181 65 V CA -1.418 60.881 62.300 -0.001 0.000 1.047 65 V CB 2.075 33.896 31.823 -0.003 0.000 1.068 65 V HN 0.759 nan 8.190 nan 0.000 0.441 66 R N 0.884 121.383 120.500 -0.001 0.000 2.694 66 R HA 0.195 4.535 4.340 -0.001 0.000 0.268 66 R C 0.530 176.830 176.300 0.000 0.000 1.061 66 R CA -0.042 56.057 56.100 -0.000 0.000 1.133 66 R CB 0.251 30.551 30.300 -0.001 0.000 1.020 66 R HN 0.830 nan 8.270 nan 0.000 0.475 67 D N 1.973 122.374 120.400 0.001 0.000 2.133 67 D HA -0.209 4.431 4.640 -0.001 0.000 0.195 67 D C 1.603 177.904 176.300 0.001 0.000 0.997 67 D CA 1.567 55.568 54.000 0.001 0.000 0.840 67 D CB 0.009 40.810 40.800 0.002 0.000 0.947 67 D HN 0.645 nan 8.370 nan 0.000 0.452 68 E N 0.426 120.626 120.200 -0.000 0.000 2.478 68 E HA -0.137 4.213 4.350 -0.001 0.000 0.198 68 E C 0.315 176.914 176.600 -0.002 0.000 1.046 68 E CA 0.771 57.171 56.400 -0.001 0.000 0.870 68 E CB 0.003 29.702 29.700 -0.001 0.000 0.818 68 E HN 0.274 nan 8.360 nan 0.000 0.527 69 D N 0.636 121.035 120.400 -0.002 0.000 2.398 69 D HA 0.070 4.709 4.640 -0.001 0.000 0.210 69 D C 1.837 178.134 176.300 -0.004 0.000 1.094 69 D CA 0.006 54.004 54.000 -0.003 0.000 0.839 69 D CB 0.733 41.531 40.800 -0.004 0.000 0.963 69 D HN 0.025 nan 8.370 nan 0.000 0.506 70 V N 1.534 121.446 119.914 -0.003 0.000 2.255 70 V HA -0.216 3.904 4.120 -0.001 0.000 0.247 70 V C 2.464 178.554 176.094 -0.006 0.000 1.051 70 V CA 1.563 63.861 62.300 -0.003 0.000 1.018 70 V CB -0.198 31.625 31.823 0.000 0.000 0.641 70 V HN 0.109 nan 8.190 nan 0.000 0.445 71 E N 0.083 120.280 120.200 -0.005 0.000 2.085 71 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 71 E C 2.194 178.788 176.600 -0.010 0.000 0.994 71 E CA 1.388 57.784 56.400 -0.007 0.000 0.801 71 E CB -0.289 29.408 29.700 -0.005 0.000 0.743 71 E HN 0.445 nan 8.360 nan 0.000 0.453 72 K N 0.765 121.160 120.400 -0.009 0.000 2.057 72 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 72 K C 2.041 178.633 176.600 -0.013 0.000 1.049 72 K CA 0.830 57.112 56.287 -0.010 0.000 0.931 72 K CB -0.399 32.096 32.500 -0.008 0.000 0.714 72 K HN -0.053 nan 8.250 nan 0.000 0.440 73 V N -0.180 119.726 119.914 -0.014 0.000 2.358 73 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 73 V C 2.245 178.324 176.094 -0.025 0.000 1.047 73 V CA 1.585 63.874 62.300 -0.018 0.000 1.035 73 V CB -0.298 31.515 31.823 -0.016 0.000 0.658 73 V HN 0.109 nan 8.190 nan 0.000 0.452 74 V N 0.108 120.008 119.914 -0.024 0.000 2.287 74 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 74 V C 2.430 178.504 176.094 -0.032 0.000 1.053 74 V CA 2.256 64.537 62.300 -0.032 0.000 1.027 74 V CB -0.676 31.131 31.823 -0.027 0.000 0.646 74 V HN 0.631 nan 8.190 nan 0.000 0.447 75 E N -0.328 119.858 120.200 -0.024 0.000 2.110 75 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 75 E C 2.267 178.853 176.600 -0.024 0.000 0.988 75 E CA 1.717 58.104 56.400 -0.022 0.000 0.804 75 E CB -0.302 29.389 29.700 -0.015 0.000 0.745 75 E HN 0.579 nan 8.360 nan 0.000 0.458 76 T N 1.340 115.880 114.554 -0.023 0.000 2.746 76 T HA -0.109 4.241 4.350 -0.001 0.000 0.267 76 T C 1.977 176.658 174.700 -0.032 0.000 1.039 76 T CA 0.877 62.963 62.100 -0.024 0.000 1.142 76 T CB -0.144 68.712 68.868 -0.021 0.000 0.866 76 T HN 0.107 nan 8.240 nan 0.000 0.444 77 I N 0.703 121.249 120.570 -0.040 0.000 2.252 77 I HA -0.138 4.032 4.170 -0.001 0.000 0.245 77 I C 2.472 178.555 176.117 -0.057 0.000 1.102 77 I CA 0.816 62.084 61.300 -0.053 0.000 1.385 77 I CB -0.462 37.499 38.000 -0.064 0.000 1.064 77 I HN 0.077 nan 8.210 nan 0.000 0.414 78 V N 1.095 120.979 119.914 -0.051 0.000 2.287 78 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 78 V C 2.418 178.490 176.094 -0.038 0.000 1.053 78 V CA 1.935 64.206 62.300 -0.048 0.000 1.027 78 V CB -0.678 31.121 31.823 -0.040 0.000 0.646 78 V HN 0.399 nan 8.190 nan 0.000 0.447 79 K N -0.551 119.832 120.400 -0.029 0.000 2.148 79 K HA -0.107 4.212 4.320 -0.001 0.000 0.204 79 K C 2.116 178.704 176.600 -0.021 0.000 1.050 79 K CA 1.740 58.015 56.287 -0.020 0.000 0.942 79 K CB -0.284 32.207 32.500 -0.015 0.000 0.724 79 K HN 0.464 nan 8.250 nan 0.000 0.446 80 T N 0.309 114.845 114.554 -0.029 0.000 3.009 80 T HA 0.054 4.403 4.350 -0.001 0.000 0.258 80 T C 1.765 176.435 174.700 -0.049 0.000 1.063 80 T CA 0.886 62.967 62.100 -0.030 0.000 1.139 80 T CB 0.188 69.037 68.868 -0.032 0.000 0.890 80 T HN 0.231 nan 8.240 nan 0.000 0.471 81 A N 0.648 123.427 122.820 -0.069 0.000 2.195 81 A HA 0.244 4.564 4.320 -0.001 0.000 0.210 81 A C 1.165 178.694 177.584 -0.092 0.000 1.165 81 A CA -0.098 51.874 52.037 -0.108 0.000 0.806 81 A CB -0.194 18.734 19.000 -0.121 0.000 0.847 81 A HN 0.466 nan 8.150 nan 0.000 0.482 82 Q N 0.519 120.288 119.800 -0.051 0.000 2.332 82 Q HA 0.245 4.585 4.340 -0.001 0.000 0.263 82 Q C 0.968 176.971 176.000 0.004 0.000 0.979 82 Q CA 0.834 56.622 55.803 -0.026 0.000 0.885 82 Q CB 0.597 29.324 28.738 -0.018 0.000 1.218 82 Q HN 0.431 nan 8.270 nan 0.000 0.405 83 T N -0.587 113.981 114.554 0.024 0.000 2.966 83 T HA 0.325 4.675 4.350 -0.001 0.000 0.254 83 T C 1.084 175.812 174.700 0.046 0.000 0.961 83 T CA 0.525 62.663 62.100 0.063 0.000 0.915 83 T CB 0.490 69.432 68.868 0.124 0.000 1.186 83 T HN 0.916 nan 8.240 nan 0.000 0.505 84 G N 1.866 110.684 108.800 0.031 0.000 2.194 84 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.236 84 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.236 84 G C 0.160 175.077 174.900 0.029 0.000 0.987 84 G CA -0.207 44.908 45.100 0.024 0.000 0.635 84 G HN 0.638 nan 8.290 nan 0.000 0.520 85 R N 0.155 120.679 120.500 0.040 0.000 2.596 85 R HA 0.618 4.958 4.340 -0.001 0.000 0.267 85 R C 0.723 177.047 176.300 0.041 0.000 1.026 85 R CA -0.611 55.515 56.100 0.043 0.000 1.087 85 R CB 0.914 31.250 30.300 0.060 0.000 1.132 85 R HN 0.187 nan 8.270 nan 0.000 0.531 86 V N 0.879 120.817 119.914 0.040 0.000 2.763 86 V HA 0.195 4.314 4.120 -0.001 0.000 0.306 86 V C 1.547 177.672 176.094 0.051 0.000 1.059 86 V CA 1.324 63.649 62.300 0.041 0.000 1.138 86 V CB 0.658 32.506 31.823 0.041 0.000 0.940 86 V HN 1.071 nan 8.190 nan 0.000 0.489 87 G N 2.909 111.738 108.800 0.048 0.000 2.176 87 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.232 87 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.232 87 G C 0.438 175.353 174.900 0.024 0.000 0.986 87 G CA 0.271 45.402 45.100 0.052 0.000 0.643 87 G HN 0.711 nan 8.290 nan 0.000 0.522 88 D N 0.785 121.190 120.400 0.007 0.000 2.221 88 D HA 0.317 4.957 4.640 -0.001 0.000 0.204 88 D C 1.842 178.108 176.300 -0.057 0.000 0.982 88 D CA 2.728 56.711 54.000 -0.028 0.000 0.857 88 D CB -0.176 40.609 40.800 -0.026 0.000 0.934 88 D HN 1.785 nan 8.370 nan 0.000 0.475 89 G N -0.857 107.915 108.800 -0.046 0.000 2.483 89 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.521 89 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.521 89 G C -0.945 173.879 174.900 -0.126 0.000 1.278 89 G CA -0.649 44.403 45.100 -0.080 0.000 0.965 89 G HN 0.143 nan 8.290 nan 0.000 0.504 90 K N -1.067 119.196 120.400 -0.227 0.000 2.509 90 K HA 0.730 5.050 4.320 -0.001 0.000 0.266 90 K C -0.905 175.335 176.600 -0.599 0.000 0.987 90 K CA -0.903 55.159 56.287 -0.375 0.000 0.868 90 K CB 2.500 34.748 32.500 -0.420 0.000 1.421 90 K HN 0.494 nan 8.250 nan 0.000 0.444 91 I N 1.758 121.965 120.570 -0.604 0.000 2.498 91 I HA 0.408 4.577 4.170 -0.001 0.000 0.290 91 I C -1.224 174.571 176.117 -0.537 0.000 1.032 91 I CA -0.818 60.173 61.300 -0.516 0.000 1.073 91 I CB 1.079 38.943 38.000 -0.228 0.000 1.251 91 I HN 0.330 nan 8.210 nan 0.000 0.426 92 F N 5.952 125.891 119.950 -0.019 0.000 2.495 92 F HA 0.530 5.056 4.527 -0.001 0.000 0.327 92 F C -0.136 175.654 175.800 -0.015 0.000 1.103 92 F CA -0.983 57.007 58.000 -0.017 0.000 0.949 92 F CB 1.464 40.452 39.000 -0.020 0.000 1.142 92 F HN 0.069 nan 8.300 nan 0.000 0.457 93 I N 5.006 125.677 120.570 0.169 0.000 2.330 93 I HA 0.405 4.575 4.170 -0.001 0.000 0.289 93 I C -0.277 175.887 176.117 0.078 0.000 1.001 93 I CA -0.705 60.648 61.300 0.088 0.000 1.193 93 I CB 1.046 39.078 38.000 0.052 0.000 1.345 93 I HN 0.480 nan 8.210 nan 0.000 0.461 94 I N 8.251 128.856 120.570 0.059 0.000 2.465 94 I HA 0.362 4.531 4.170 -0.001 0.000 0.291 94 I C -2.192 173.937 176.117 0.020 0.000 1.014 94 I CA -1.928 59.392 61.300 0.034 0.000 1.093 94 I CB 2.600 40.618 38.000 0.031 0.000 1.267 94 I HN 0.308 nan 8.210 nan 0.000 0.431 95 P HA 0.113 nan 4.420 nan 0.000 0.271 95 P C -0.873 176.430 177.300 0.004 0.000 1.216 95 P CA -0.084 63.020 63.100 0.007 0.000 0.776 95 P CB 1.366 33.068 31.700 0.004 0.000 0.881 96 V N 3.820 123.736 119.914 0.004 0.000 2.483 96 V HA 0.145 4.265 4.120 -0.001 0.000 0.297 96 V C 1.251 177.346 176.094 0.001 0.000 1.027 96 V CA -0.183 62.118 62.300 0.002 0.000 0.855 96 V CB 1.375 33.199 31.823 0.003 0.000 0.995 96 V HN 0.533 nan 8.190 nan 0.000 0.424 97 E N 2.063 122.263 120.200 -0.001 0.000 2.230 97 E HA 0.056 4.406 4.350 -0.001 0.000 0.192 97 E C -0.041 176.558 176.600 -0.001 0.000 0.987 97 E CA 0.556 56.955 56.400 -0.001 0.000 0.841 97 E CB 0.444 30.142 29.700 -0.002 0.000 0.783 97 E HN 0.684 nan 8.360 nan 0.000 0.481 98 D N -1.054 119.345 120.400 -0.001 0.000 2.623 98 D HA 0.271 4.910 4.640 -0.001 0.000 0.241 98 D C -1.736 174.563 176.300 -0.001 0.000 1.241 98 D CA -0.541 53.459 54.000 -0.001 0.000 0.788 98 D CB 2.371 43.170 40.800 -0.002 0.000 1.413 98 D HN -0.252 nan 8.370 nan 0.000 0.429 99 V N 2.069 121.982 119.914 -0.001 0.000 2.760 99 V HA 0.608 4.728 4.120 -0.001 0.000 0.309 99 V C -0.560 175.533 176.094 -0.002 0.000 1.077 99 V CA -0.610 61.690 62.300 -0.001 0.000 0.910 99 V CB 1.802 33.624 31.823 -0.001 0.000 1.008 99 V HN 0.420 nan 8.190 nan 0.000 0.424 100 I N 3.695 124.263 120.570 -0.002 0.000 2.466 100 I HA 0.518 4.687 4.170 -0.001 0.000 0.289 100 I C 0.020 176.136 176.117 -0.002 0.000 1.026 100 I CA -0.402 60.897 61.300 -0.002 0.000 1.078 100 I CB 1.873 39.871 38.000 -0.002 0.000 1.249 100 I HN 0.499 nan 8.210 nan 0.000 0.429 101 R N 5.641 126.140 120.500 -0.002 0.000 2.248 101 R HA 0.410 4.750 4.340 -0.001 0.000 0.328 101 R C 0.757 177.056 176.300 -0.002 0.000 1.067 101 R CA -0.156 55.943 56.100 -0.002 0.000 0.924 101 R CB 0.562 30.861 30.300 -0.002 0.000 1.013 101 R HN 0.739 nan 8.270 nan 0.000 0.454 102 I N 3.674 124.242 120.570 -0.002 0.000 2.286 102 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 102 I C 2.483 178.599 176.117 -0.002 0.000 1.115 102 I CA 1.181 62.480 61.300 -0.002 0.000 1.392 102 I CB -0.243 37.756 38.000 -0.002 0.000 1.065 102 I HN 0.695 nan 8.210 nan 0.000 0.418 103 R N 0.696 121.195 120.500 -0.002 0.000 2.096 103 R HA -0.179 4.160 4.340 -0.001 0.000 0.235 103 R C 2.115 178.414 176.300 -0.002 0.000 1.127 103 R CA 2.165 58.264 56.100 -0.002 0.000 0.968 103 R CB -0.065 30.234 30.300 -0.002 0.000 0.861 103 R HN 0.508 nan 8.270 nan 0.000 0.440 104 T N -5.662 108.891 114.554 -0.002 0.000 2.959 104 T HA 0.269 4.618 4.350 -0.001 0.000 0.254 104 T C 1.224 175.923 174.700 -0.001 0.000 1.003 104 T CA 0.424 62.523 62.100 -0.001 0.000 0.950 104 T CB 1.076 69.943 68.868 -0.001 0.000 1.090 104 T HN 0.349 nan 8.240 nan 0.000 0.503 105 G N 1.519 110.318 108.800 -0.002 0.000 2.179 105 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.260 105 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.260 105 G C -0.177 174.722 174.900 -0.002 0.000 0.977 105 G CA 0.145 45.244 45.100 -0.002 0.000 0.641 105 G HN 0.680 nan 8.290 nan 0.000 0.533 106 E N 0.445 120.644 120.200 -0.002 0.000 2.415 106 E HA 0.490 4.840 4.350 -0.001 0.000 0.262 106 E C 0.938 177.537 176.600 -0.001 0.000 1.038 106 E CA 0.231 56.630 56.400 -0.001 0.000 0.921 106 E CB 0.480 30.179 29.700 -0.001 0.000 0.950 106 E HN 0.467 nan 8.360 nan 0.000 0.438 107 R N 0.714 121.213 120.500 -0.001 0.000 2.930 107 R HA 0.505 4.845 4.340 -0.001 0.000 0.257 107 R C 0.562 176.862 176.300 -0.001 0.000 1.107 107 R CA -0.391 55.709 56.100 -0.001 0.000 0.999 107 R CB 1.400 31.699 30.300 -0.001 0.000 1.209 107 R HN 0.743 nan 8.270 nan 0.000 0.486 108 G N 1.173 109.972 108.800 -0.001 0.000 2.652 108 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.318 108 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.318 108 G C 0.796 175.696 174.900 -0.001 0.000 1.295 108 G CA 0.660 45.760 45.100 -0.001 0.000 0.999 108 G HN 0.664 nan 8.290 nan 0.000 0.548 109 E N 0.299 120.499 120.200 -0.001 0.000 2.219 109 E HA -0.154 4.196 4.350 -0.001 0.000 0.198 109 E C 2.610 179.209 176.600 -0.001 0.000 0.998 109 E CA 1.648 58.047 56.400 -0.001 0.000 0.818 109 E CB -0.163 29.537 29.700 -0.001 0.000 0.741 109 E HN 0.555 nan 8.360 nan 0.000 0.477 110 Q N -0.984 118.815 119.800 -0.001 0.000 2.432 110 Q HA 0.093 4.433 4.340 -0.001 0.000 0.205 110 Q C 1.481 177.480 176.000 -0.001 0.000 0.945 110 Q CA 0.692 56.495 55.803 -0.001 0.000 0.924 110 Q CB 0.397 29.134 28.738 -0.001 0.000 1.016 110 Q HN 0.214 nan 8.270 nan 0.000 0.503 111 A N -0.409 122.410 122.820 -0.001 0.000 2.303 111 A HA 0.249 4.569 4.320 -0.001 0.000 0.217 111 A C 1.076 178.659 177.584 -0.002 0.000 1.205 111 A CA -0.195 51.841 52.037 -0.002 0.000 0.875 111 A CB 0.367 19.366 19.000 -0.002 0.000 0.910 111 A HN 0.134 nan 8.150 nan 0.000 0.501 112 I N 0.000 120.569 120.570 -0.002 0.000 2.984 112 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 112 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 112 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494