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 2z0g_1_C 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.487 121.891 120.400 0.006 0.000 2.502 2 K HA 0.536 4.855 4.320 -0.002 0.000 0.257 2 K C -1.572 175.035 176.600 0.012 0.000 0.938 2 K CA -0.858 55.436 56.287 0.010 0.000 0.819 2 K CB 3.043 35.550 32.500 0.013 0.000 1.333 2 K HN 0.646 nan 8.250 nan 0.000 0.434 3 K N 2.904 123.314 120.400 0.017 0.000 2.201 3 K HA 0.408 4.727 4.320 -0.002 0.000 0.278 3 K C -0.692 175.926 176.600 0.029 0.000 1.027 3 K CA -0.397 55.901 56.287 0.019 0.000 0.909 3 K CB 0.599 33.112 32.500 0.022 0.000 1.062 3 K HN 0.518 nan 8.250 nan 0.000 0.465 4 I N 4.049 124.630 120.570 0.018 0.000 2.355 4 I HA 0.186 4.355 4.170 -0.002 0.000 0.288 4 I C -0.442 175.678 176.117 0.005 0.000 0.999 4 I CA -0.553 60.755 61.300 0.014 0.000 1.163 4 I CB 1.613 39.610 38.000 -0.004 0.000 1.316 4 I HN 0.705 nan 8.210 nan 0.000 0.454 5 E N 6.620 126.831 120.200 0.019 0.000 2.155 5 E HA 0.693 5.042 4.350 -0.002 0.000 0.264 5 E C -1.398 175.121 176.600 -0.135 0.000 0.886 5 E CA -0.676 55.723 56.400 -0.001 0.000 0.752 5 E CB 1.591 31.357 29.700 0.110 0.000 1.133 5 E HN 0.717 nan 8.360 nan 0.000 0.414 6 A N 5.882 128.613 122.820 -0.148 0.000 2.331 6 A HA 0.534 4.853 4.320 -0.002 0.000 0.320 6 A C -0.793 176.675 177.584 -0.193 0.000 1.138 6 A CA -0.811 51.094 52.037 -0.220 0.000 0.790 6 A CB 0.797 19.704 19.000 -0.156 0.000 1.206 6 A HN 0.614 nan 8.150 nan 0.000 0.470 7 I N 4.625 125.048 120.570 -0.246 0.000 2.328 7 I HA 0.390 4.559 4.170 -0.002 0.000 0.287 7 I C 0.094 176.125 176.117 -0.143 0.000 1.012 7 I CA -0.006 61.195 61.300 -0.165 0.000 1.195 7 I CB 0.144 38.050 38.000 -0.157 0.000 1.350 7 I HN 0.710 nan 8.210 nan 0.000 0.464 8 I N 2.602 123.099 120.570 -0.121 0.000 3.170 8 I HA 0.586 4.755 4.170 -0.002 0.000 0.312 8 I C -0.150 175.890 176.117 -0.128 0.000 1.085 8 I CA -1.282 59.937 61.300 -0.135 0.000 0.999 8 I CB 1.918 39.823 38.000 -0.158 0.000 1.233 8 I HN 0.275 nan 8.210 nan 0.000 0.467 9 K N 2.325 122.612 120.400 -0.187 0.000 2.350 9 K HA 0.238 4.557 4.320 -0.002 0.000 0.279 9 K C -1.904 174.569 176.600 -0.211 0.000 1.027 9 K CA -1.098 55.081 56.287 -0.180 0.000 0.969 9 K CB 0.805 33.138 32.500 -0.280 0.000 0.954 9 K HN 0.381 nan 8.250 nan 0.000 0.474 10 P HA -0.226 nan 4.420 nan 0.000 0.216 10 P C 0.916 178.216 177.300 0.000 0.000 1.154 10 P CA 1.366 64.461 63.100 -0.009 0.000 0.865 10 P CB -0.025 31.712 31.700 0.063 0.000 0.789 11 F N -1.006 118.944 119.950 -0.001 0.000 2.365 11 F HA 0.018 4.545 4.527 -0.001 0.000 0.300 11 F C 1.426 177.224 175.800 -0.004 0.000 1.090 11 F CA 0.990 58.989 58.000 -0.002 0.000 1.408 11 F CB -0.988 38.012 39.000 0.001 0.000 1.060 11 F HN -0.270 nan 8.300 nan 0.000 0.534 12 K N 0.980 121.036 120.400 -0.572 0.000 2.487 12 K HA 0.078 4.397 4.320 -0.002 0.000 0.192 12 K C 1.871 178.365 176.600 -0.178 0.000 1.027 12 K CA 0.262 56.307 56.287 -0.404 0.000 1.054 12 K CB -0.364 31.820 32.500 -0.525 0.000 0.824 12 K HN 0.381 nan 8.250 nan 0.000 0.510 13 L N 1.922 123.071 121.223 -0.124 0.000 1.990 13 L HA -0.215 4.124 4.340 -0.002 0.000 0.213 13 L C 1.302 178.146 176.870 -0.043 0.000 1.072 13 L CA 2.069 56.866 54.840 -0.072 0.000 0.755 13 L CB -0.492 41.540 42.059 -0.044 0.000 0.889 13 L HN 0.049 nan 8.230 nan 0.000 0.432 14 D N -0.509 119.879 120.400 -0.019 0.000 2.144 14 D HA -0.167 4.472 4.640 -0.002 0.000 0.199 14 D C 2.144 178.438 176.300 -0.011 0.000 0.984 14 D CA 1.441 55.437 54.000 -0.007 0.000 0.834 14 D CB -0.010 40.797 40.800 0.011 0.000 0.955 14 D HN 0.541 nan 8.370 nan 0.000 0.465 15 E N -0.066 120.126 120.200 -0.014 0.000 2.047 15 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 15 E C 2.242 178.824 176.600 -0.029 0.000 0.987 15 E CA 0.653 57.044 56.400 -0.015 0.000 0.799 15 E CB 0.072 29.765 29.700 -0.012 0.000 0.752 15 E HN 0.069 nan 8.360 nan 0.000 0.449 16 V N 1.933 121.817 119.914 -0.049 0.000 2.358 16 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 16 V C 2.405 178.476 176.094 -0.038 0.000 1.047 16 V CA 1.562 63.831 62.300 -0.052 0.000 1.035 16 V CB -0.482 31.297 31.823 -0.073 0.000 0.658 16 V HN 0.222 nan 8.190 nan 0.000 0.452 17 K N 0.171 120.550 120.400 -0.035 0.000 2.032 17 K HA -0.244 4.075 4.320 -0.002 0.000 0.209 17 K C 1.817 178.406 176.600 -0.019 0.000 1.048 17 K CA 2.134 58.406 56.287 -0.026 0.000 0.927 17 K CB -0.433 32.054 32.500 -0.022 0.000 0.712 17 K HN 0.447 nan 8.250 nan 0.000 0.441 18 D N 0.486 120.877 120.400 -0.016 0.000 2.097 18 D HA -0.121 4.518 4.640 -0.002 0.000 0.195 18 D C 1.846 178.139 176.300 -0.012 0.000 0.989 18 D CA 1.425 55.418 54.000 -0.011 0.000 0.827 18 D CB -0.251 40.545 40.800 -0.006 0.000 0.966 18 D HN 0.344 nan 8.370 nan 0.000 0.456 19 A N 0.830 123.641 122.820 -0.015 0.000 1.940 19 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 19 A C 2.416 179.991 177.584 -0.016 0.000 1.176 19 A CA 0.988 53.016 52.037 -0.015 0.000 0.631 19 A CB -0.741 18.248 19.000 -0.019 0.000 0.814 19 A HN 0.207 nan 8.150 nan 0.000 0.446 20 L N -0.888 120.324 121.223 -0.019 0.000 2.072 20 L HA -0.115 4.224 4.340 -0.002 0.000 0.205 20 L C 2.495 179.357 176.870 -0.014 0.000 1.079 20 L CA 0.816 55.645 54.840 -0.018 0.000 0.752 20 L CB -0.538 41.507 42.059 -0.022 0.000 0.906 20 L HN 0.232 nan 8.230 nan 0.000 0.436 21 V N -0.041 119.865 119.914 -0.012 0.000 2.407 21 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 21 V C 2.411 178.500 176.094 -0.008 0.000 1.055 21 V CA 1.677 63.972 62.300 -0.009 0.000 1.049 21 V CB -0.409 31.409 31.823 -0.008 0.000 0.662 21 V HN 0.451 nan 8.190 nan 0.000 0.455 22 E N 0.186 120.382 120.200 -0.008 0.000 2.085 22 E HA -0.213 4.136 4.350 -0.002 0.000 0.194 22 E C 1.861 178.458 176.600 -0.006 0.000 0.994 22 E CA 1.836 58.232 56.400 -0.006 0.000 0.801 22 E CB -0.222 29.474 29.700 -0.006 0.000 0.743 22 E HN 0.829 nan 8.360 nan 0.000 0.453 23 I N -3.056 117.510 120.570 -0.008 0.000 3.680 23 I HA 0.292 4.461 4.170 -0.002 0.000 0.306 23 I C 1.017 177.129 176.117 -0.007 0.000 1.260 23 I CA 0.524 61.820 61.300 -0.007 0.000 1.201 23 I CB 0.060 38.055 38.000 -0.009 0.000 1.009 23 I HN 0.085 nan 8.210 nan 0.000 0.467 24 G N 1.478 110.274 108.800 -0.007 0.000 2.141 24 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.231 24 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.231 24 G C 0.013 174.909 174.900 -0.006 0.000 0.984 24 G CA -0.287 44.809 45.100 -0.006 0.000 0.660 24 G HN 0.303 nan 8.290 nan 0.000 0.525 25 I N 1.928 122.493 120.570 -0.008 0.000 2.517 25 I HA 0.283 4.452 4.170 -0.002 0.000 0.285 25 I C 1.870 177.983 176.117 -0.008 0.000 1.106 25 I CA 0.837 62.132 61.300 -0.009 0.000 1.402 25 I CB 0.492 38.486 38.000 -0.011 0.000 1.399 25 I HN 0.118 nan 8.210 nan 0.000 0.535 26 G N 5.396 114.192 108.800 -0.007 0.000 2.408 26 G HA2 0.217 4.176 3.960 -0.002 0.000 0.215 26 G HA3 0.217 4.176 3.960 -0.002 0.000 0.215 26 G C 0.648 175.544 174.900 -0.006 0.000 1.156 26 G CA 0.633 45.729 45.100 -0.006 0.000 0.793 26 G HN 0.774 nan 8.290 nan 0.000 0.535 27 G N -0.879 107.917 108.800 -0.007 0.000 2.692 27 G HA2 0.615 4.574 3.960 -0.002 0.000 0.291 27 G HA3 0.615 4.574 3.960 -0.002 0.000 0.291 27 G C -1.032 173.863 174.900 -0.009 0.000 1.423 27 G CA -0.518 44.577 45.100 -0.008 0.000 0.843 27 G HN 0.678 nan 8.290 nan 0.000 0.486 28 M N -0.632 118.962 119.600 -0.010 0.000 2.534 28 M HA 0.702 5.181 4.480 -0.002 0.000 0.280 28 M C -1.672 174.620 176.300 -0.012 0.000 1.217 28 M CA -0.671 54.621 55.300 -0.013 0.000 0.893 28 M CB 2.095 34.685 32.600 -0.017 0.000 1.730 28 M HN 0.389 nan 8.290 nan 0.000 0.483 29 T N 2.056 116.602 114.554 -0.013 0.000 2.807 29 T HA 0.704 5.053 4.350 -0.002 0.000 0.279 29 T C -0.843 173.847 174.700 -0.017 0.000 0.993 29 T CA -0.555 61.537 62.100 -0.013 0.000 0.970 29 T CB 1.827 70.689 68.868 -0.010 0.000 0.950 29 T HN 0.519 nan 8.240 nan 0.000 0.441 30 V N 3.303 123.207 119.914 -0.017 0.000 2.604 30 V HA 0.673 4.792 4.120 -0.002 0.000 0.305 30 V C -0.074 176.008 176.094 -0.020 0.000 1.043 30 V CA -0.702 61.586 62.300 -0.021 0.000 0.888 30 V CB 2.160 33.970 31.823 -0.022 0.000 0.995 30 V HN 1.010 nan 8.190 nan 0.000 0.429 31 T N 3.136 117.677 114.554 -0.023 0.000 2.893 31 T HA 0.430 4.779 4.350 -0.002 0.000 0.293 31 T C -0.613 174.071 174.700 -0.027 0.000 1.027 31 T CA -0.673 61.413 62.100 -0.023 0.000 0.988 31 T CB 1.804 70.658 68.868 -0.024 0.000 1.043 31 T HN 0.680 nan 8.240 nan 0.000 0.461 32 E N 1.762 121.946 120.200 -0.026 0.000 2.259 32 E HA 0.493 4.842 4.350 -0.002 0.000 0.281 32 E C -0.002 176.575 176.600 -0.039 0.000 1.037 32 E CA -0.542 55.842 56.400 -0.026 0.000 0.854 32 E CB 1.056 30.744 29.700 -0.019 0.000 1.051 32 E HN 0.486 nan 8.360 nan 0.000 0.409 33 V N 0.035 119.922 119.914 -0.044 0.000 3.156 33 V HA 0.626 4.745 4.120 -0.002 0.000 0.310 33 V C -1.006 175.044 176.094 -0.073 0.000 1.234 33 V CA -1.044 61.214 62.300 -0.070 0.000 1.065 33 V CB 2.207 33.990 31.823 -0.066 0.000 1.088 33 V HN 0.490 nan 8.190 nan 0.000 0.451 34 K N -0.302 120.020 120.400 -0.130 0.000 2.426 34 K HA 0.870 5.189 4.320 -0.002 0.000 0.251 34 K C -0.370 176.176 176.600 -0.090 0.000 0.941 34 K CA -0.082 56.139 56.287 -0.110 0.000 0.808 34 K CB 2.274 34.640 32.500 -0.223 0.000 1.265 34 K HN 1.382 nan 8.250 nan 0.000 0.432 35 G N 1.039 109.913 108.800 0.123 0.000 2.548 35 G HA2 0.698 4.657 3.960 -0.002 0.000 0.301 35 G HA3 0.698 4.657 3.960 -0.002 0.000 0.301 35 G C -1.843 173.239 174.900 0.303 0.000 1.349 35 G CA -0.703 44.484 45.100 0.145 0.000 0.792 35 G HN 0.489 nan 8.290 nan 0.000 0.481 55 F N 0.978 121.018 119.950 0.150 0.000 2.411 55 F HA 0.432 4.958 4.527 -0.002 0.000 0.350 55 F C 0.492 176.365 175.800 0.121 0.000 1.114 55 F CA -0.459 57.658 58.000 0.195 0.000 1.135 55 F CB 0.900 39.989 39.000 0.149 0.000 1.120 55 F HN -0.050 nan 8.300 nan 0.000 0.495 56 L N 5.930 127.359 121.223 0.344 0.000 2.331 56 L HA 0.491 4.830 4.340 -0.002 0.000 0.275 56 L C -2.233 174.724 176.870 0.145 0.000 1.022 56 L CA -2.303 52.657 54.840 0.199 0.000 0.812 56 L CB 1.806 43.964 42.059 0.165 0.000 1.257 56 L HN 0.336 nan 8.230 nan 0.000 0.435 57 P HA 0.197 nan 4.420 nan 0.000 0.271 57 P C -1.262 176.067 177.300 0.048 0.000 1.216 57 P CA -0.239 62.897 63.100 0.059 0.000 0.771 57 P CB 1.340 33.072 31.700 0.053 0.000 0.864 58 K N 1.365 121.774 120.400 0.016 0.000 2.439 58 K HA 0.623 4.942 4.320 -0.002 0.000 0.260 58 K C -1.016 175.570 176.600 -0.024 0.000 1.032 58 K CA -1.083 55.202 56.287 -0.005 0.000 0.882 58 K CB 1.865 34.357 32.500 -0.013 0.000 1.420 58 K HN 0.163 nan 8.250 nan 0.000 0.455 59 V N 1.312 121.199 119.914 -0.044 0.000 2.588 59 V HA 0.347 4.466 4.120 -0.002 0.000 0.304 59 V C -0.428 175.630 176.094 -0.059 0.000 1.042 59 V CA -0.896 61.375 62.300 -0.047 0.000 0.877 59 V CB 1.949 33.741 31.823 -0.052 0.000 0.996 59 V HN 0.582 nan 8.190 nan 0.000 0.425 60 K N 5.346 125.717 120.400 -0.049 0.000 2.213 60 K HA 0.674 4.993 4.320 -0.002 0.000 0.270 60 K C -1.296 175.276 176.600 -0.046 0.000 1.002 60 K CA -0.491 55.765 56.287 -0.051 0.000 0.868 60 K CB 1.123 33.603 32.500 -0.034 0.000 1.093 60 K HN 0.632 nan 8.250 nan 0.000 0.454 61 I N 3.419 123.956 120.570 -0.056 0.000 2.441 61 I HA 0.265 4.435 4.170 -0.002 0.000 0.295 61 I C -0.497 175.599 176.117 -0.036 0.000 0.994 61 I CA -0.696 60.577 61.300 -0.046 0.000 1.144 61 I CB 1.982 39.949 38.000 -0.055 0.000 1.314 61 I HN 0.592 nan 8.210 nan 0.000 0.445 62 E N 5.428 125.614 120.200 -0.023 0.000 2.234 62 E HA 0.602 4.951 4.350 -0.002 0.000 0.266 62 E C -1.319 175.274 176.600 -0.012 0.000 0.877 62 E CA -0.705 55.688 56.400 -0.012 0.000 0.758 62 E CB 2.962 32.661 29.700 -0.002 0.000 1.170 62 E HN 0.420 nan 8.360 nan 0.000 0.415 63 V N -0.495 119.413 119.914 -0.009 0.000 3.007 63 V HA 0.714 4.833 4.120 -0.002 0.000 0.311 63 V C -0.885 175.207 176.094 -0.003 0.000 1.120 63 V CA -0.812 61.483 62.300 -0.008 0.000 0.980 63 V CB 1.937 33.752 31.823 -0.013 0.000 1.033 63 V HN 0.381 nan 8.190 nan 0.000 0.429 64 V N 4.119 124.032 119.914 -0.002 0.000 2.487 64 V HA 0.821 4.940 4.120 -0.002 0.000 0.298 64 V C 0.001 176.095 176.094 -0.001 0.000 1.028 64 V CA 0.097 62.397 62.300 0.001 0.000 0.860 64 V CB 1.560 33.384 31.823 0.001 0.000 0.991 64 V HN 1.312 nan 8.190 nan 0.000 0.427 65 V N 2.742 122.656 119.914 0.000 0.000 3.167 65 V HA 0.699 4.818 4.120 -0.002 0.000 0.310 65 V C -0.277 175.817 176.094 0.000 0.000 1.207 65 V CA -1.413 60.887 62.300 -0.001 0.000 1.059 65 V CB 2.107 33.928 31.823 -0.002 0.000 1.079 65 V HN 0.756 nan 8.190 nan 0.000 0.446 66 R N 0.785 121.285 120.500 -0.000 0.000 2.643 66 R HA 0.199 4.538 4.340 -0.002 0.000 0.270 66 R C 0.538 176.839 176.300 0.001 0.000 1.061 66 R CA -0.069 56.032 56.100 0.000 0.000 1.107 66 R CB 0.267 30.567 30.300 -0.000 0.000 0.999 66 R HN 0.828 nan 8.270 nan 0.000 0.460 67 D N 2.081 122.482 120.400 0.002 0.000 2.172 67 D HA -0.219 4.420 4.640 -0.002 0.000 0.196 67 D C 1.603 177.904 176.300 0.002 0.000 0.999 67 D CA 1.641 55.643 54.000 0.003 0.000 0.856 67 D CB 0.049 40.851 40.800 0.003 0.000 0.934 67 D HN 0.646 nan 8.370 nan 0.000 0.453 68 E N 0.306 120.507 120.200 0.001 0.000 2.418 68 E HA -0.131 4.218 4.350 -0.002 0.000 0.197 68 E C 0.456 177.056 176.600 -0.000 0.000 1.026 68 E CA 0.767 57.167 56.400 0.000 0.000 0.862 68 E CB -0.018 29.682 29.700 0.000 0.000 0.799 68 E HN 0.270 nan 8.360 nan 0.000 0.518 69 D N 0.876 121.276 120.400 -0.001 0.000 2.379 69 D HA 0.054 4.693 4.640 -0.002 0.000 0.208 69 D C 1.933 178.231 176.300 -0.002 0.000 1.065 69 D CA 0.052 54.050 54.000 -0.002 0.000 0.848 69 D CB 0.617 41.416 40.800 -0.003 0.000 0.949 69 D HN 0.024 nan 8.370 nan 0.000 0.509 70 V N 1.618 121.531 119.914 -0.001 0.000 2.255 70 V HA -0.237 3.882 4.120 -0.002 0.000 0.247 70 V C 2.459 178.552 176.094 -0.002 0.000 1.051 70 V CA 1.606 63.906 62.300 -0.000 0.000 1.018 70 V CB -0.259 31.566 31.823 0.004 0.000 0.641 70 V HN 0.116 nan 8.190 nan 0.000 0.445 71 E N 0.091 120.290 120.200 -0.001 0.000 2.085 71 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 71 E C 2.179 178.776 176.600 -0.005 0.000 0.994 71 E CA 1.506 57.905 56.400 -0.002 0.000 0.801 71 E CB -0.344 29.356 29.700 -0.001 0.000 0.743 71 E HN 0.486 nan 8.360 nan 0.000 0.453 72 K N 0.902 121.299 120.400 -0.005 0.000 2.057 72 K HA -0.081 4.238 4.320 -0.002 0.000 0.207 72 K C 2.049 178.642 176.600 -0.011 0.000 1.049 72 K CA 0.911 57.194 56.287 -0.007 0.000 0.931 72 K CB -0.504 31.993 32.500 -0.006 0.000 0.714 72 K HN -0.044 nan 8.250 nan 0.000 0.440 73 V N -0.036 119.871 119.914 -0.011 0.000 2.343 73 V HA -0.206 3.913 4.120 -0.002 0.000 0.247 73 V C 2.283 178.365 176.094 -0.021 0.000 1.051 73 V CA 1.652 63.942 62.300 -0.016 0.000 1.036 73 V CB -0.281 31.533 31.823 -0.014 0.000 0.654 73 V HN 0.139 nan 8.190 nan 0.000 0.451 74 V N -0.051 119.853 119.914 -0.018 0.000 2.295 74 V HA -0.291 3.828 4.120 -0.002 0.000 0.246 74 V C 2.409 178.489 176.094 -0.024 0.000 1.049 74 V CA 2.228 64.515 62.300 -0.023 0.000 1.024 74 V CB -0.667 31.147 31.823 -0.015 0.000 0.648 74 V HN 0.630 nan 8.190 nan 0.000 0.447 75 E N -0.129 120.061 120.200 -0.017 0.000 2.058 75 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 75 E C 2.271 178.859 176.600 -0.019 0.000 0.997 75 E CA 1.922 58.313 56.400 -0.016 0.000 0.801 75 E CB -0.383 29.311 29.700 -0.011 0.000 0.746 75 E HN 0.594 nan 8.360 nan 0.000 0.450 76 T N 1.387 115.929 114.554 -0.020 0.000 2.720 76 T HA -0.146 4.203 4.350 -0.002 0.000 0.268 76 T C 1.993 176.675 174.700 -0.031 0.000 1.037 76 T CA 1.037 63.124 62.100 -0.022 0.000 1.144 76 T CB -0.217 68.639 68.868 -0.020 0.000 0.864 76 T HN 0.113 nan 8.240 nan 0.000 0.444 77 I N 0.639 121.186 120.570 -0.038 0.000 2.226 77 I HA -0.145 4.024 4.170 -0.002 0.000 0.245 77 I C 2.500 178.585 176.117 -0.054 0.000 1.100 77 I CA 0.854 62.123 61.300 -0.052 0.000 1.374 77 I CB -0.470 37.492 38.000 -0.063 0.000 1.057 77 I HN 0.086 nan 8.210 nan 0.000 0.413 78 V N 1.016 120.903 119.914 -0.045 0.000 2.261 78 V HA -0.308 3.811 4.120 -0.002 0.000 0.246 78 V C 2.453 178.528 176.094 -0.032 0.000 1.047 78 V CA 1.923 64.199 62.300 -0.040 0.000 1.015 78 V CB -0.654 31.151 31.823 -0.030 0.000 0.642 78 V HN 0.379 nan 8.190 nan 0.000 0.446 79 K N -0.331 120.054 120.400 -0.025 0.000 2.063 79 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 79 K C 2.130 178.717 176.600 -0.021 0.000 1.048 79 K CA 2.011 58.288 56.287 -0.018 0.000 0.928 79 K CB -0.402 32.089 32.500 -0.014 0.000 0.713 79 K HN 0.516 nan 8.250 nan 0.000 0.442 80 T N 0.194 114.730 114.554 -0.030 0.000 2.896 80 T HA 0.002 4.351 4.350 -0.002 0.000 0.263 80 T C 1.821 176.489 174.700 -0.053 0.000 1.050 80 T CA 1.118 63.197 62.100 -0.034 0.000 1.140 80 T CB 0.071 68.916 68.868 -0.039 0.000 0.877 80 T HN 0.260 nan 8.240 nan 0.000 0.457 81 A N 0.604 123.381 122.820 -0.072 0.000 2.220 81 A HA 0.249 4.568 4.320 -0.002 0.000 0.211 81 A C 1.171 178.705 177.584 -0.084 0.000 1.176 81 A CA -0.207 51.764 52.037 -0.110 0.000 0.834 81 A CB -0.196 18.726 19.000 -0.131 0.000 0.868 81 A HN 0.472 nan 8.150 nan 0.000 0.488 82 Q N 0.937 120.710 119.800 -0.046 0.000 2.297 82 Q HA 0.213 4.552 4.340 -0.002 0.000 0.267 82 Q C 0.813 176.817 176.000 0.005 0.000 1.006 82 Q CA 0.823 56.613 55.803 -0.022 0.000 0.896 82 Q CB 0.559 29.288 28.738 -0.014 0.000 1.186 82 Q HN 0.412 nan 8.270 nan 0.000 0.392 83 T N -0.055 114.515 114.554 0.026 0.000 2.959 83 T HA 0.334 4.683 4.350 -0.002 0.000 0.254 83 T C 1.137 175.865 174.700 0.047 0.000 1.003 83 T CA 0.438 62.575 62.100 0.062 0.000 0.950 83 T CB 0.545 69.489 68.868 0.125 0.000 1.090 83 T HN 0.891 nan 8.240 nan 0.000 0.503 84 G N 1.749 110.569 108.800 0.033 0.000 2.213 84 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.236 84 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.236 84 G C 0.271 175.190 174.900 0.031 0.000 0.991 84 G CA -0.258 44.859 45.100 0.027 0.000 0.629 84 G HN 0.591 nan 8.290 nan 0.000 0.517 85 R N 0.200 120.726 120.500 0.043 0.000 2.553 85 R HA 0.613 4.952 4.340 -0.002 0.000 0.263 85 R C 0.809 177.136 176.300 0.044 0.000 1.066 85 R CA -0.533 55.594 56.100 0.045 0.000 1.135 85 R CB 0.626 30.961 30.300 0.058 0.000 1.148 85 R HN 0.186 nan 8.270 nan 0.000 0.558 86 V N 0.699 120.640 119.914 0.044 0.000 2.872 86 V HA 0.184 4.303 4.120 -0.002 0.000 0.307 86 V C 1.497 177.624 176.094 0.056 0.000 1.072 86 V CA 1.235 63.563 62.300 0.046 0.000 1.148 86 V CB 0.756 32.605 31.823 0.043 0.000 0.954 86 V HN 1.047 nan 8.190 nan 0.000 0.490 87 G N 3.017 111.850 108.800 0.055 0.000 2.141 87 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.242 87 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.242 87 G C 0.398 175.317 174.900 0.031 0.000 0.982 87 G CA 0.296 45.431 45.100 0.059 0.000 0.662 87 G HN 0.744 nan 8.290 nan 0.000 0.527 88 D N 0.556 120.964 120.400 0.015 0.000 2.263 88 D HA 0.352 4.991 4.640 -0.002 0.000 0.208 88 D C 1.836 178.105 176.300 -0.053 0.000 0.971 88 D CA 2.579 56.566 54.000 -0.020 0.000 0.867 88 D CB -0.113 40.676 40.800 -0.018 0.000 0.929 88 D HN 1.748 nan 8.370 nan 0.000 0.492 89 G N -0.748 108.027 108.800 -0.041 0.000 2.483 89 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.521 89 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.521 89 G C -0.938 173.893 174.900 -0.115 0.000 1.278 89 G CA -0.710 44.342 45.100 -0.081 0.000 0.965 89 G HN 0.095 nan 8.290 nan 0.000 0.504 90 K N -1.014 119.255 120.400 -0.218 0.000 2.509 90 K HA 0.728 5.047 4.320 -0.002 0.000 0.266 90 K C -0.939 175.349 176.600 -0.519 0.000 0.987 90 K CA -0.898 55.200 56.287 -0.315 0.000 0.868 90 K CB 2.608 34.909 32.500 -0.331 0.000 1.421 90 K HN 0.500 nan 8.250 nan 0.000 0.444 91 I N 1.800 122.094 120.570 -0.461 0.000 2.498 91 I HA 0.383 4.552 4.170 -0.002 0.000 0.290 91 I C -1.209 174.721 176.117 -0.312 0.000 1.032 91 I CA -0.818 60.239 61.300 -0.405 0.000 1.073 91 I CB 1.042 38.939 38.000 -0.171 0.000 1.251 91 I HN 0.317 nan 8.210 nan 0.000 0.426 92 F N 6.070 126.009 119.950 -0.017 0.000 2.495 92 F HA 0.538 5.064 4.527 -0.001 0.000 0.327 92 F C -0.091 175.701 175.800 -0.014 0.000 1.103 92 F CA -1.124 56.867 58.000 -0.015 0.000 0.949 92 F CB 1.389 40.378 39.000 -0.017 0.000 1.142 92 F HN 0.067 nan 8.300 nan 0.000 0.457 93 I N 4.989 125.668 120.570 0.182 0.000 2.330 93 I HA 0.419 4.588 4.170 -0.002 0.000 0.289 93 I C -0.273 175.889 176.117 0.076 0.000 1.001 93 I CA -0.641 60.715 61.300 0.093 0.000 1.193 93 I CB 1.076 39.111 38.000 0.059 0.000 1.345 93 I HN 0.480 nan 8.210 nan 0.000 0.461 94 I N 8.072 128.677 120.570 0.058 0.000 2.509 94 I HA 0.385 4.554 4.170 -0.002 0.000 0.293 94 I C -2.251 173.878 176.117 0.020 0.000 1.020 94 I CA -1.928 59.392 61.300 0.034 0.000 1.088 94 I CB 2.846 40.867 38.000 0.036 0.000 1.267 94 I HN 0.308 nan 8.210 nan 0.000 0.430 95 P HA 0.143 nan 4.420 nan 0.000 0.275 95 P C -0.919 176.384 177.300 0.005 0.000 1.227 95 P CA -0.143 62.961 63.100 0.007 0.000 0.781 95 P CB 1.465 33.166 31.700 0.002 0.000 0.906 96 V N 3.957 123.874 119.914 0.005 0.000 2.444 96 V HA 0.149 4.268 4.120 -0.002 0.000 0.294 96 V C 1.265 177.360 176.094 0.001 0.000 1.022 96 V CA -0.133 62.169 62.300 0.003 0.000 0.850 96 V CB 1.393 33.218 31.823 0.004 0.000 0.992 96 V HN 0.536 nan 8.190 nan 0.000 0.426 97 E N 2.147 122.347 120.200 0.000 0.000 2.385 97 E HA 0.088 4.437 4.350 -0.002 0.000 0.194 97 E C -0.188 176.411 176.600 -0.001 0.000 1.013 97 E CA 0.438 56.838 56.400 -0.001 0.000 0.866 97 E CB 0.445 30.145 29.700 -0.001 0.000 0.832 97 E HN 0.707 nan 8.360 nan 0.000 0.500 98 D N -1.303 119.097 120.400 -0.000 0.000 2.720 98 D HA 0.167 4.806 4.640 -0.002 0.000 0.239 98 D C -1.780 174.520 176.300 -0.001 0.000 1.218 98 D CA -0.413 53.587 54.000 -0.001 0.000 0.748 98 D CB 1.977 42.777 40.800 -0.001 0.000 1.387 98 D HN -0.239 nan 8.370 nan 0.000 0.438 99 V N 2.167 122.081 119.914 -0.001 0.000 2.709 99 V HA 0.671 4.791 4.120 -0.002 0.000 0.308 99 V C -0.416 175.677 176.094 -0.001 0.000 1.062 99 V CA -0.637 61.662 62.300 -0.001 0.000 0.901 99 V CB 1.723 33.546 31.823 -0.001 0.000 1.003 99 V HN 0.431 nan 8.190 nan 0.000 0.425 100 I N 3.562 124.132 120.570 -0.002 0.000 2.498 100 I HA 0.511 4.680 4.170 -0.002 0.000 0.290 100 I C 0.023 176.139 176.117 -0.002 0.000 1.032 100 I CA -0.407 60.892 61.300 -0.002 0.000 1.073 100 I CB 1.869 39.868 38.000 -0.002 0.000 1.251 100 I HN 0.486 nan 8.210 nan 0.000 0.426 101 R N 5.637 126.136 120.500 -0.002 0.000 2.196 101 R HA 0.437 4.776 4.340 -0.002 0.000 0.340 101 R C 0.782 177.080 176.300 -0.002 0.000 1.043 101 R CA -0.207 55.892 56.100 -0.002 0.000 0.883 101 R CB 0.548 30.846 30.300 -0.002 0.000 1.078 101 R HN 0.729 nan 8.270 nan 0.000 0.462 102 I N 3.502 124.071 120.570 -0.002 0.000 2.208 102 I HA -0.312 3.857 4.170 -0.002 0.000 0.245 102 I C 2.528 178.644 176.117 -0.002 0.000 1.097 102 I CA 1.280 62.579 61.300 -0.002 0.000 1.363 102 I CB -0.238 37.760 38.000 -0.002 0.000 1.051 102 I HN 0.667 nan 8.210 nan 0.000 0.413 103 R N 0.671 121.170 120.500 -0.002 0.000 2.105 103 R HA -0.196 4.143 4.340 -0.002 0.000 0.239 103 R C 2.144 178.443 176.300 -0.002 0.000 1.135 103 R CA 2.263 58.362 56.100 -0.002 0.000 0.967 103 R CB -0.138 30.161 30.300 -0.002 0.000 0.861 103 R HN 0.526 nan 8.270 nan 0.000 0.442 104 T N -5.517 109.036 114.554 -0.002 0.000 2.969 104 T HA 0.281 4.630 4.350 -0.002 0.000 0.250 104 T C 1.290 175.989 174.700 -0.002 0.000 1.021 104 T CA 0.426 62.525 62.100 -0.002 0.000 1.003 104 T CB 1.014 69.881 68.868 -0.002 0.000 1.040 104 T HN 0.377 nan 8.240 nan 0.000 0.492 105 G N 1.671 110.470 108.800 -0.002 0.000 2.176 105 G HA2 -0.235 3.725 3.960 -0.002 0.000 0.253 105 G HA3 -0.235 3.725 3.960 -0.002 0.000 0.253 105 G C -0.189 174.710 174.900 -0.002 0.000 0.979 105 G CA 0.062 45.161 45.100 -0.002 0.000 0.641 105 G HN 0.685 nan 8.290 nan 0.000 0.530 106 E N 0.601 120.800 120.200 -0.002 0.000 2.415 106 E HA 0.463 4.812 4.350 -0.002 0.000 0.262 106 E C 0.870 177.469 176.600 -0.001 0.000 1.038 106 E CA 0.270 56.669 56.400 -0.001 0.000 0.921 106 E CB 0.507 30.206 29.700 -0.001 0.000 0.950 106 E HN 0.496 nan 8.360 nan 0.000 0.438 107 R N 0.788 121.287 120.500 -0.001 0.000 2.930 107 R HA 0.547 4.886 4.340 -0.002 0.000 0.257 107 R C 0.529 176.828 176.300 -0.001 0.000 1.107 107 R CA -0.393 55.706 56.100 -0.001 0.000 0.999 107 R CB 1.461 31.760 30.300 -0.001 0.000 1.209 107 R HN 0.745 nan 8.270 nan 0.000 0.486 108 G N 1.291 110.090 108.800 -0.001 0.000 2.614 108 G HA2 -0.413 3.546 3.960 -0.002 0.000 0.303 108 G HA3 -0.413 3.546 3.960 -0.002 0.000 0.303 108 G C 0.664 175.564 174.900 -0.001 0.000 1.270 108 G CA 0.864 45.964 45.100 -0.001 0.000 0.988 108 G HN 0.645 nan 8.290 nan 0.000 0.551 109 E N 0.094 120.294 120.200 -0.001 0.000 2.147 109 E HA -0.117 4.232 4.350 -0.002 0.000 0.199 109 E C 2.688 179.288 176.600 -0.001 0.000 1.005 109 E CA 1.953 58.352 56.400 -0.001 0.000 0.810 109 E CB -0.124 29.576 29.700 -0.001 0.000 0.736 109 E HN 0.471 nan 8.360 nan 0.000 0.460 110 Q N -0.940 118.859 119.800 -0.001 0.000 2.369 110 Q HA 0.071 4.410 4.340 -0.002 0.000 0.206 110 Q C 1.386 177.385 176.000 -0.002 0.000 0.963 110 Q CA 1.186 56.988 55.803 -0.001 0.000 0.894 110 Q CB 0.148 28.885 28.738 -0.001 0.000 0.965 110 Q HN 0.307 nan 8.270 nan 0.000 0.475 111 A N 0.458 123.278 122.820 -0.002 0.000 2.390 111 A HA 0.416 4.735 4.320 -0.002 0.000 0.232 111 A C 0.860 178.443 177.584 -0.002 0.000 1.233 111 A CA 0.090 52.126 52.037 -0.002 0.000 0.907 111 A CB -0.286 18.713 19.000 -0.002 0.000 0.967 111 A HN 0.470 nan 8.150 nan 0.000 0.512 112 I N 0.000 120.569 120.570 -0.002 0.000 2.984 112 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 112 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 112 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494