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_D 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 1.500 121.904 120.400 0.006 0.000 2.502 2 K HA 0.538 4.857 4.320 -0.001 0.000 0.257 2 K C -1.562 175.045 176.600 0.012 0.000 0.938 2 K CA -0.859 55.434 56.287 0.010 0.000 0.819 2 K CB 3.053 35.561 32.500 0.013 0.000 1.333 2 K HN 0.647 nan 8.250 nan 0.000 0.434 3 K N 2.902 123.312 120.400 0.017 0.000 2.201 3 K HA 0.410 4.729 4.320 -0.001 0.000 0.278 3 K C -0.694 175.923 176.600 0.029 0.000 1.027 3 K CA -0.400 55.898 56.287 0.019 0.000 0.909 3 K CB 0.606 33.119 32.500 0.022 0.000 1.062 3 K HN 0.519 nan 8.250 nan 0.000 0.465 4 I N 4.006 124.587 120.570 0.018 0.000 2.355 4 I HA 0.189 4.358 4.170 -0.001 0.000 0.288 4 I C -0.452 175.668 176.117 0.006 0.000 0.999 4 I CA -0.560 60.749 61.300 0.015 0.000 1.163 4 I CB 1.628 39.625 38.000 -0.004 0.000 1.316 4 I HN 0.706 nan 8.210 nan 0.000 0.454 5 E N 6.602 126.813 120.200 0.019 0.000 2.155 5 E HA 0.693 5.042 4.350 -0.001 0.000 0.264 5 E C -1.405 175.115 176.600 -0.133 0.000 0.886 5 E CA -0.675 55.725 56.400 -0.001 0.000 0.752 5 E CB 1.599 31.365 29.700 0.109 0.000 1.133 5 E HN 0.719 nan 8.360 nan 0.000 0.414 6 A N 5.868 128.600 122.820 -0.147 0.000 2.331 6 A HA 0.536 4.855 4.320 -0.001 0.000 0.320 6 A C -0.791 176.677 177.584 -0.193 0.000 1.138 6 A CA -0.810 51.095 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 0.612 nan 8.150 nan 0.000 0.470 7 I N 4.614 125.036 120.570 -0.246 0.000 2.328 7 I HA 0.391 4.560 4.170 -0.001 0.000 0.287 7 I C 0.088 176.119 176.117 -0.143 0.000 1.012 7 I CA -0.009 61.193 61.300 -0.165 0.000 1.195 7 I CB 0.141 38.047 38.000 -0.157 0.000 1.350 7 I HN 0.710 nan 8.210 nan 0.000 0.464 8 I N 2.580 123.077 120.570 -0.121 0.000 3.206 8 I HA 0.587 4.756 4.170 -0.001 0.000 0.313 8 I C -0.154 175.886 176.117 -0.128 0.000 1.103 8 I CA -1.284 59.935 61.300 -0.135 0.000 0.985 8 I CB 1.920 39.825 38.000 -0.158 0.000 1.240 8 I HN 0.272 nan 8.210 nan 0.000 0.464 9 K N 2.291 122.579 120.400 -0.187 0.000 2.350 9 K HA 0.241 4.560 4.320 -0.001 0.000 0.279 9 K C -1.902 174.572 176.600 -0.211 0.000 1.027 9 K CA -1.112 55.067 56.287 -0.180 0.000 0.969 9 K CB 0.823 33.153 32.500 -0.283 0.000 0.954 9 K HN 0.380 nan 8.250 nan 0.000 0.474 10 P HA -0.225 nan 4.420 nan 0.000 0.216 10 P C 0.909 178.210 177.300 0.001 0.000 1.154 10 P CA 1.363 64.458 63.100 -0.009 0.000 0.865 10 P CB -0.025 31.712 31.700 0.062 0.000 0.789 11 F N -1.031 118.918 119.950 -0.001 0.000 2.451 11 F HA 0.029 4.556 4.527 -0.001 0.000 0.299 11 F C 1.427 177.224 175.800 -0.004 0.000 1.101 11 F CA 0.969 58.968 58.000 -0.002 0.000 1.436 11 F CB -0.963 38.037 39.000 0.001 0.000 1.074 11 F HN -0.273 nan 8.300 nan 0.000 0.553 12 K N 0.986 121.046 120.400 -0.566 0.000 2.487 12 K HA 0.079 4.398 4.320 -0.001 0.000 0.192 12 K C 1.870 178.365 176.600 -0.177 0.000 1.027 12 K CA 0.264 56.312 56.287 -0.399 0.000 1.054 12 K CB -0.358 31.830 32.500 -0.519 0.000 0.824 12 K HN 0.380 nan 8.250 nan 0.000 0.510 13 L N 1.927 123.076 121.223 -0.123 0.000 1.990 13 L HA -0.216 4.123 4.340 -0.001 0.000 0.213 13 L C 1.308 178.153 176.870 -0.042 0.000 1.072 13 L CA 2.071 56.868 54.840 -0.071 0.000 0.755 13 L CB -0.492 41.541 42.059 -0.044 0.000 0.889 13 L HN 0.048 nan 8.230 nan 0.000 0.432 14 D N -0.504 119.885 120.400 -0.018 0.000 2.117 14 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 14 D C 2.146 178.439 176.300 -0.011 0.000 0.987 14 D CA 1.456 55.452 54.000 -0.006 0.000 0.829 14 D CB -0.017 40.790 40.800 0.012 0.000 0.961 14 D HN 0.538 nan 8.370 nan 0.000 0.460 15 E N -0.066 120.126 120.200 -0.013 0.000 2.051 15 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 15 E C 2.235 178.817 176.600 -0.029 0.000 0.991 15 E CA 0.669 57.060 56.400 -0.014 0.000 0.799 15 E CB 0.070 29.763 29.700 -0.011 0.000 0.748 15 E HN 0.073 nan 8.360 nan 0.000 0.449 16 V N 1.894 121.779 119.914 -0.048 0.000 2.358 16 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 16 V C 2.398 178.469 176.094 -0.038 0.000 1.047 16 V CA 1.539 63.808 62.300 -0.051 0.000 1.035 16 V CB -0.473 31.306 31.823 -0.072 0.000 0.658 16 V HN 0.221 nan 8.190 nan 0.000 0.452 17 K N 0.175 120.555 120.400 -0.034 0.000 2.026 17 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 17 K C 1.810 178.399 176.600 -0.019 0.000 1.048 17 K CA 2.104 58.375 56.287 -0.026 0.000 0.929 17 K CB -0.416 32.071 32.500 -0.022 0.000 0.713 17 K HN 0.442 nan 8.250 nan 0.000 0.439 18 D N 0.497 120.888 120.400 -0.015 0.000 2.097 18 D HA -0.120 4.520 4.640 -0.001 0.000 0.195 18 D C 1.838 178.131 176.300 -0.012 0.000 0.989 18 D CA 1.418 55.411 54.000 -0.010 0.000 0.827 18 D CB -0.239 40.557 40.800 -0.006 0.000 0.966 18 D HN 0.342 nan 8.370 nan 0.000 0.456 19 A N 0.794 123.605 122.820 -0.015 0.000 1.940 19 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 19 A C 2.412 179.986 177.584 -0.016 0.000 1.176 19 A CA 0.962 52.990 52.037 -0.015 0.000 0.631 19 A CB -0.723 18.266 19.000 -0.019 0.000 0.814 19 A HN 0.205 nan 8.150 nan 0.000 0.446 20 L N -0.889 120.323 121.223 -0.019 0.000 2.072 20 L HA -0.115 4.224 4.340 -0.001 0.000 0.205 20 L C 2.498 179.360 176.870 -0.014 0.000 1.079 20 L CA 0.815 55.645 54.840 -0.018 0.000 0.752 20 L CB -0.541 41.505 42.059 -0.022 0.000 0.906 20 L HN 0.230 nan 8.230 nan 0.000 0.436 21 V N -0.029 119.878 119.914 -0.012 0.000 2.407 21 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 21 V C 2.414 178.503 176.094 -0.008 0.000 1.055 21 V CA 1.696 63.991 62.300 -0.009 0.000 1.049 21 V CB -0.417 31.401 31.823 -0.008 0.000 0.662 21 V HN 0.452 nan 8.190 nan 0.000 0.455 22 E N 0.175 120.371 120.200 -0.008 0.000 2.085 22 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 22 E C 1.862 178.458 176.600 -0.006 0.000 0.994 22 E CA 1.848 58.244 56.400 -0.006 0.000 0.801 22 E CB -0.228 29.468 29.700 -0.006 0.000 0.743 22 E HN 0.831 nan 8.360 nan 0.000 0.453 23 I N -3.083 117.483 120.570 -0.008 0.000 3.680 23 I HA 0.293 4.462 4.170 -0.001 0.000 0.306 23 I C 1.022 177.135 176.117 -0.007 0.000 1.260 23 I CA 0.525 61.821 61.300 -0.007 0.000 1.201 23 I CB 0.077 38.072 38.000 -0.009 0.000 1.009 23 I HN 0.085 nan 8.210 nan 0.000 0.467 24 G N 1.475 110.271 108.800 -0.006 0.000 2.141 24 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.231 24 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.231 24 G C 0.010 174.906 174.900 -0.006 0.000 0.984 24 G CA -0.292 44.805 45.100 -0.006 0.000 0.660 24 G HN 0.300 nan 8.290 nan 0.000 0.525 25 I N 1.936 122.501 120.570 -0.008 0.000 2.517 25 I HA 0.286 4.455 4.170 -0.001 0.000 0.285 25 I C 1.867 177.980 176.117 -0.008 0.000 1.106 25 I CA 0.835 62.130 61.300 -0.008 0.000 1.402 25 I CB 0.491 38.484 38.000 -0.011 0.000 1.399 25 I HN 0.118 nan 8.210 nan 0.000 0.535 26 G N 5.409 114.205 108.800 -0.006 0.000 2.408 26 G HA2 0.214 4.173 3.960 -0.001 0.000 0.215 26 G HA3 0.214 4.173 3.960 -0.001 0.000 0.215 26 G C 0.647 175.543 174.900 -0.006 0.000 1.156 26 G CA 0.628 45.725 45.100 -0.006 0.000 0.793 26 G HN 0.769 nan 8.290 nan 0.000 0.535 27 G N -0.886 107.910 108.800 -0.007 0.000 2.692 27 G HA2 0.621 4.580 3.960 -0.001 0.000 0.291 27 G HA3 0.621 4.580 3.960 -0.001 0.000 0.291 27 G C -1.025 173.869 174.900 -0.009 0.000 1.423 27 G CA -0.529 44.567 45.100 -0.008 0.000 0.843 27 G HN 0.682 nan 8.290 nan 0.000 0.486 28 M N -0.655 118.939 119.600 -0.010 0.000 2.562 28 M HA 0.696 5.175 4.480 -0.001 0.000 0.281 28 M C -1.686 174.607 176.300 -0.012 0.000 1.195 28 M CA -0.666 54.627 55.300 -0.013 0.000 0.888 28 M CB 2.083 34.673 32.600 -0.017 0.000 1.731 28 M HN 0.390 nan 8.290 nan 0.000 0.493 29 T N 2.053 116.599 114.554 -0.013 0.000 2.807 29 T HA 0.707 5.057 4.350 -0.001 0.000 0.279 29 T C -0.864 173.826 174.700 -0.017 0.000 0.993 29 T CA -0.559 61.533 62.100 -0.013 0.000 0.970 29 T CB 1.846 70.708 68.868 -0.010 0.000 0.950 29 T HN 0.521 nan 8.240 nan 0.000 0.441 30 V N 3.292 123.196 119.914 -0.017 0.000 2.604 30 V HA 0.673 4.792 4.120 -0.001 0.000 0.305 30 V C -0.078 176.004 176.094 -0.020 0.000 1.043 30 V CA -0.698 61.589 62.300 -0.021 0.000 0.888 30 V CB 2.157 33.967 31.823 -0.022 0.000 0.995 30 V HN 1.011 nan 8.190 nan 0.000 0.429 31 T N 3.126 117.666 114.554 -0.023 0.000 2.893 31 T HA 0.428 4.777 4.350 -0.001 0.000 0.293 31 T C -0.607 174.076 174.700 -0.027 0.000 1.027 31 T CA -0.673 61.413 62.100 -0.023 0.000 0.988 31 T CB 1.813 70.667 68.868 -0.024 0.000 1.043 31 T HN 0.680 nan 8.240 nan 0.000 0.461 32 E N 1.772 121.957 120.200 -0.026 0.000 2.259 32 E HA 0.485 4.834 4.350 -0.001 0.000 0.281 32 E C 0.004 176.581 176.600 -0.039 0.000 1.037 32 E CA -0.529 55.856 56.400 -0.026 0.000 0.854 32 E CB 1.021 30.709 29.700 -0.019 0.000 1.051 32 E HN 0.484 nan 8.360 nan 0.000 0.409 33 V N 0.083 119.971 119.914 -0.044 0.000 3.156 33 V HA 0.628 4.747 4.120 -0.001 0.000 0.310 33 V C -0.982 175.068 176.094 -0.073 0.000 1.234 33 V CA -1.037 61.222 62.300 -0.069 0.000 1.065 33 V CB 2.210 33.993 31.823 -0.067 0.000 1.088 33 V HN 0.487 nan 8.190 nan 0.000 0.451 34 K N -0.300 120.022 120.400 -0.129 0.000 2.426 34 K HA 0.870 5.189 4.320 -0.001 0.000 0.251 34 K C -0.371 176.173 176.600 -0.092 0.000 0.941 34 K CA -0.088 56.134 56.287 -0.109 0.000 0.808 34 K CB 2.276 34.644 32.500 -0.221 0.000 1.265 34 K HN 1.382 nan 8.250 nan 0.000 0.432 35 G N 1.019 109.892 108.800 0.122 0.000 2.548 35 G HA2 0.693 4.653 3.960 -0.001 0.000 0.301 35 G HA3 0.693 4.653 3.960 -0.001 0.000 0.301 35 G C -1.849 173.234 174.900 0.305 0.000 1.349 35 G CA -0.705 44.482 45.100 0.144 0.000 0.792 35 G HN 0.490 nan 8.290 nan 0.000 0.481 55 F N 0.964 121.004 119.950 0.150 0.000 2.411 55 F HA 0.437 4.962 4.527 -0.002 0.000 0.350 55 F C 0.491 176.363 175.800 0.121 0.000 1.114 55 F CA -0.455 57.661 58.000 0.194 0.000 1.135 55 F CB 0.914 40.003 39.000 0.149 0.000 1.120 55 F HN -0.050 nan 8.300 nan 0.000 0.495 56 L N 5.872 127.302 121.223 0.344 0.000 2.334 56 L HA 0.496 4.835 4.340 -0.001 0.000 0.273 56 L C -2.242 174.716 176.870 0.146 0.000 1.013 56 L CA -2.304 52.655 54.840 0.199 0.000 0.816 56 L CB 1.854 44.012 42.059 0.165 0.000 1.278 56 L HN 0.335 nan 8.230 nan 0.000 0.431 57 P HA 0.203 nan 4.420 nan 0.000 0.271 57 P C -1.270 176.058 177.300 0.048 0.000 1.216 57 P CA -0.251 62.885 63.100 0.059 0.000 0.776 57 P CB 1.347 33.078 31.700 0.053 0.000 0.881 58 K N 1.295 121.705 120.400 0.016 0.000 2.469 58 K HA 0.615 4.934 4.320 -0.001 0.000 0.268 58 K C -1.026 175.560 176.600 -0.024 0.000 1.027 58 K CA -1.076 55.208 56.287 -0.005 0.000 0.893 58 K CB 1.854 34.346 32.500 -0.014 0.000 1.460 58 K HN 0.162 nan 8.250 nan 0.000 0.449 59 V N 1.312 121.199 119.914 -0.044 0.000 2.588 59 V HA 0.351 4.470 4.120 -0.001 0.000 0.304 59 V C -0.400 175.658 176.094 -0.059 0.000 1.042 59 V CA -0.891 61.380 62.300 -0.048 0.000 0.877 59 V CB 1.937 33.729 31.823 -0.052 0.000 0.996 59 V HN 0.578 nan 8.190 nan 0.000 0.425 60 K N 5.270 125.640 120.400 -0.049 0.000 2.213 60 K HA 0.673 4.992 4.320 -0.001 0.000 0.270 60 K C -1.297 175.275 176.600 -0.046 0.000 1.002 60 K CA -0.490 55.767 56.287 -0.051 0.000 0.868 60 K CB 1.119 33.598 32.500 -0.034 0.000 1.093 60 K HN 0.628 nan 8.250 nan 0.000 0.454 61 I N 3.375 123.912 120.570 -0.055 0.000 2.441 61 I HA 0.267 4.436 4.170 -0.001 0.000 0.295 61 I C -0.509 175.587 176.117 -0.036 0.000 0.994 61 I CA -0.693 60.580 61.300 -0.045 0.000 1.144 61 I CB 1.996 39.964 38.000 -0.054 0.000 1.314 61 I HN 0.592 nan 8.210 nan 0.000 0.445 62 E N 5.374 125.561 120.200 -0.023 0.000 2.234 62 E HA 0.596 4.945 4.350 -0.001 0.000 0.266 62 E C -1.335 175.258 176.600 -0.012 0.000 0.877 62 E CA -0.696 55.697 56.400 -0.012 0.000 0.758 62 E CB 2.950 32.648 29.700 -0.002 0.000 1.170 62 E HN 0.418 nan 8.360 nan 0.000 0.415 63 V N -0.460 119.449 119.914 -0.009 0.000 2.925 63 V HA 0.714 4.833 4.120 -0.001 0.000 0.311 63 V C -0.874 175.219 176.094 -0.003 0.000 1.104 63 V CA -0.809 61.486 62.300 -0.008 0.000 0.954 63 V CB 1.931 33.746 31.823 -0.012 0.000 1.022 63 V HN 0.379 nan 8.190 nan 0.000 0.427 64 V N 4.173 124.085 119.914 -0.002 0.000 2.487 64 V HA 0.822 4.941 4.120 -0.001 0.000 0.298 64 V C 0.015 176.108 176.094 -0.001 0.000 1.028 64 V CA 0.101 62.401 62.300 0.001 0.000 0.860 64 V CB 1.558 33.382 31.823 0.001 0.000 0.991 64 V HN 1.305 nan 8.190 nan 0.000 0.427 65 V N 2.745 122.659 119.914 0.000 0.000 3.167 65 V HA 0.698 4.817 4.120 -0.001 0.000 0.310 65 V C -0.285 175.809 176.094 0.000 0.000 1.207 65 V CA -1.420 60.880 62.300 -0.001 0.000 1.059 65 V CB 2.103 33.925 31.823 -0.002 0.000 1.079 65 V HN 0.754 nan 8.190 nan 0.000 0.446 66 R N 0.786 121.286 120.500 -0.000 0.000 2.643 66 R HA 0.200 4.539 4.340 -0.001 0.000 0.270 66 R C 0.536 176.837 176.300 0.001 0.000 1.061 66 R CA -0.079 56.022 56.100 0.000 0.000 1.107 66 R CB 0.275 30.575 30.300 -0.000 0.000 0.999 66 R HN 0.828 nan 8.270 nan 0.000 0.460 67 D N 2.111 122.512 120.400 0.002 0.000 2.149 67 D HA -0.222 4.418 4.640 -0.001 0.000 0.194 67 D C 1.607 177.908 176.300 0.002 0.000 1.001 67 D CA 1.656 55.658 54.000 0.003 0.000 0.849 67 D CB 0.048 40.850 40.800 0.003 0.000 0.939 67 D HN 0.648 nan 8.370 nan 0.000 0.449 68 E N 0.314 120.515 120.200 0.001 0.000 2.418 68 E HA -0.134 4.216 4.350 -0.001 0.000 0.197 68 E C 0.467 177.067 176.600 -0.000 0.000 1.026 68 E CA 0.775 57.175 56.400 0.000 0.000 0.862 68 E CB -0.023 29.677 29.700 0.000 0.000 0.799 68 E HN 0.270 nan 8.360 nan 0.000 0.518 69 D N 0.871 121.270 120.400 -0.001 0.000 2.379 69 D HA 0.053 4.692 4.640 -0.001 0.000 0.208 69 D C 1.939 178.238 176.300 -0.002 0.000 1.065 69 D CA 0.056 54.055 54.000 -0.002 0.000 0.848 69 D CB 0.602 41.401 40.800 -0.003 0.000 0.949 69 D HN 0.025 nan 8.370 nan 0.000 0.509 70 V N 1.617 121.530 119.914 -0.001 0.000 2.255 70 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 70 V C 2.459 178.551 176.094 -0.002 0.000 1.051 70 V CA 1.609 63.908 62.300 -0.000 0.000 1.018 70 V CB -0.263 31.562 31.823 0.004 0.000 0.641 70 V HN 0.117 nan 8.190 nan 0.000 0.445 71 E N 0.083 120.282 120.200 -0.001 0.000 2.085 71 E HA -0.254 4.095 4.350 -0.001 0.000 0.194 71 E C 2.180 178.777 176.600 -0.005 0.000 0.994 71 E CA 1.513 57.911 56.400 -0.002 0.000 0.801 71 E CB -0.342 29.357 29.700 -0.001 0.000 0.743 71 E HN 0.487 nan 8.360 nan 0.000 0.453 72 K N 0.880 121.277 120.400 -0.005 0.000 2.057 72 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 72 K C 2.045 178.639 176.600 -0.010 0.000 1.049 72 K CA 0.884 57.166 56.287 -0.007 0.000 0.931 72 K CB -0.491 32.006 32.500 -0.006 0.000 0.714 72 K HN -0.046 nan 8.250 nan 0.000 0.440 73 V N -0.037 119.870 119.914 -0.011 0.000 2.343 73 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 73 V C 2.275 178.357 176.094 -0.021 0.000 1.051 73 V CA 1.642 63.933 62.300 -0.016 0.000 1.036 73 V CB -0.272 31.542 31.823 -0.014 0.000 0.654 73 V HN 0.137 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 -0.288 3.831 4.120 -0.001 0.000 0.246 74 V C 2.406 178.486 176.094 -0.024 0.000 1.049 74 V CA 2.215 64.502 62.300 -0.023 0.000 1.024 74 V CB -0.663 31.151 31.823 -0.014 0.000 0.648 74 V HN 0.631 nan 8.190 nan 0.000 0.447 75 E N -0.147 120.043 120.200 -0.017 0.000 2.058 75 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 75 E C 2.274 178.863 176.600 -0.019 0.000 0.997 75 E CA 1.897 58.287 56.400 -0.016 0.000 0.801 75 E CB -0.370 29.323 29.700 -0.011 0.000 0.746 75 E HN 0.588 nan 8.360 nan 0.000 0.450 76 T N 1.364 115.907 114.554 -0.020 0.000 2.746 76 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 76 T C 1.988 176.670 174.700 -0.031 0.000 1.039 76 T CA 1.000 63.087 62.100 -0.022 0.000 1.142 76 T CB -0.201 68.655 68.868 -0.020 0.000 0.866 76 T HN 0.111 nan 8.240 nan 0.000 0.444 77 I N 0.629 121.176 120.570 -0.038 0.000 2.252 77 I HA -0.142 4.027 4.170 -0.001 0.000 0.245 77 I C 2.498 178.583 176.117 -0.054 0.000 1.102 77 I CA 0.851 62.120 61.300 -0.052 0.000 1.385 77 I CB -0.467 37.495 38.000 -0.063 0.000 1.064 77 I HN 0.084 nan 8.210 nan 0.000 0.414 78 V N 1.037 120.924 119.914 -0.045 0.000 2.261 78 V HA -0.310 3.809 4.120 -0.001 0.000 0.246 78 V C 2.454 178.529 176.094 -0.032 0.000 1.047 78 V CA 1.929 64.205 62.300 -0.040 0.000 1.015 78 V CB -0.658 31.146 31.823 -0.030 0.000 0.642 78 V HN 0.380 nan 8.190 nan 0.000 0.446 79 K N -0.330 120.055 120.400 -0.025 0.000 2.063 79 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 79 K C 2.130 178.717 176.600 -0.020 0.000 1.048 79 K CA 2.014 58.290 56.287 -0.018 0.000 0.928 79 K CB -0.409 32.082 32.500 -0.014 0.000 0.713 79 K HN 0.517 nan 8.250 nan 0.000 0.442 80 T N 0.206 114.742 114.554 -0.030 0.000 2.896 80 T HA -0.001 4.348 4.350 -0.001 0.000 0.263 80 T C 1.822 176.491 174.700 -0.052 0.000 1.050 80 T CA 1.130 63.210 62.100 -0.034 0.000 1.140 80 T CB 0.066 68.911 68.868 -0.038 0.000 0.877 80 T HN 0.262 nan 8.240 nan 0.000 0.457 81 A N 0.596 123.373 122.820 -0.071 0.000 2.220 81 A HA 0.252 4.571 4.320 -0.001 0.000 0.211 81 A C 1.165 178.699 177.584 -0.084 0.000 1.176 81 A CA -0.217 51.754 52.037 -0.110 0.000 0.834 81 A CB -0.192 18.730 19.000 -0.131 0.000 0.868 81 A HN 0.472 nan 8.150 nan 0.000 0.488 82 Q N 0.937 120.709 119.800 -0.046 0.000 2.297 82 Q HA 0.214 4.553 4.340 -0.001 0.000 0.267 82 Q C 0.818 176.821 176.000 0.005 0.000 1.006 82 Q CA 0.826 56.616 55.803 -0.022 0.000 0.896 82 Q CB 0.562 29.291 28.738 -0.015 0.000 1.186 82 Q HN 0.411 nan 8.270 nan 0.000 0.392 83 T N -0.052 114.517 114.554 0.025 0.000 2.959 83 T HA 0.336 4.685 4.350 -0.001 0.000 0.254 83 T C 1.138 175.866 174.700 0.047 0.000 1.003 83 T CA 0.441 62.578 62.100 0.061 0.000 0.950 83 T CB 0.544 69.487 68.868 0.124 0.000 1.090 83 T HN 0.893 nan 8.240 nan 0.000 0.503 84 G N 1.740 110.560 108.800 0.033 0.000 2.213 84 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.236 84 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.236 84 G C 0.270 175.188 174.900 0.031 0.000 0.991 84 G CA -0.265 44.851 45.100 0.027 0.000 0.629 84 G HN 0.590 nan 8.290 nan 0.000 0.517 85 R N 0.206 120.731 120.500 0.043 0.000 2.553 85 R HA 0.613 4.952 4.340 -0.001 0.000 0.263 85 R C 0.803 177.129 176.300 0.044 0.000 1.066 85 R CA -0.537 55.590 56.100 0.045 0.000 1.135 85 R CB 0.625 30.959 30.300 0.058 0.000 1.148 85 R HN 0.186 nan 8.270 nan 0.000 0.558 86 V N 0.722 120.662 119.914 0.044 0.000 2.763 86 V HA 0.183 4.302 4.120 -0.001 0.000 0.306 86 V C 1.495 177.623 176.094 0.056 0.000 1.059 86 V CA 1.254 63.581 62.300 0.045 0.000 1.138 86 V CB 0.747 32.596 31.823 0.043 0.000 0.940 86 V HN 1.048 nan 8.190 nan 0.000 0.489 87 G N 3.056 111.889 108.800 0.055 0.000 2.141 87 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.242 87 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.242 87 G C 0.401 175.319 174.900 0.030 0.000 0.982 87 G CA 0.293 45.428 45.100 0.058 0.000 0.662 87 G HN 0.742 nan 8.290 nan 0.000 0.527 88 D N 0.548 120.957 120.400 0.014 0.000 2.218 88 D HA 0.350 4.989 4.640 -0.001 0.000 0.204 88 D C 1.839 178.107 176.300 -0.053 0.000 0.976 88 D CA 2.603 56.591 54.000 -0.021 0.000 0.853 88 D CB -0.108 40.681 40.800 -0.018 0.000 0.939 88 D HN 1.748 nan 8.370 nan 0.000 0.481 89 G N -0.793 107.981 108.800 -0.042 0.000 2.483 89 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.521 89 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.521 89 G C -0.970 173.861 174.900 -0.115 0.000 1.278 89 G CA -0.710 44.341 45.100 -0.082 0.000 0.965 89 G HN 0.092 nan 8.290 nan 0.000 0.504 90 K N -1.012 119.257 120.400 -0.219 0.000 2.509 90 K HA 0.725 5.044 4.320 -0.001 0.000 0.266 90 K C -0.963 175.323 176.600 -0.523 0.000 0.987 90 K CA -0.893 55.204 56.287 -0.317 0.000 0.868 90 K CB 2.619 34.920 32.500 -0.331 0.000 1.421 90 K HN 0.501 nan 8.250 nan 0.000 0.444 91 I N 1.797 122.088 120.570 -0.465 0.000 2.498 91 I HA 0.387 4.556 4.170 -0.001 0.000 0.290 91 I C -1.219 174.710 176.117 -0.313 0.000 1.032 91 I CA -0.820 60.236 61.300 -0.406 0.000 1.073 91 I CB 1.051 38.949 38.000 -0.171 0.000 1.251 91 I HN 0.319 nan 8.210 nan 0.000 0.426 92 F N 6.074 126.014 119.950 -0.017 0.000 2.495 92 F HA 0.537 5.063 4.527 -0.001 0.000 0.327 92 F C -0.104 175.688 175.800 -0.014 0.000 1.103 92 F CA -1.126 56.865 58.000 -0.015 0.000 0.949 92 F CB 1.409 40.399 39.000 -0.017 0.000 1.142 92 F HN 0.065 nan 8.300 nan 0.000 0.457 93 I N 5.006 125.685 120.570 0.182 0.000 2.339 93 I HA 0.423 4.592 4.170 -0.001 0.000 0.290 93 I C -0.269 175.893 176.117 0.075 0.000 0.994 93 I CA -0.647 60.708 61.300 0.093 0.000 1.191 93 I CB 1.087 39.122 38.000 0.059 0.000 1.343 93 I HN 0.478 nan 8.210 nan 0.000 0.458 94 I N 8.050 128.655 120.570 0.058 0.000 2.509 94 I HA 0.386 4.555 4.170 -0.001 0.000 0.293 94 I C -2.256 173.873 176.117 0.020 0.000 1.020 94 I CA -1.924 59.396 61.300 0.034 0.000 1.088 94 I CB 2.859 40.881 38.000 0.036 0.000 1.267 94 I HN 0.311 nan 8.210 nan 0.000 0.430 95 P HA 0.143 nan 4.420 nan 0.000 0.275 95 P C -0.922 176.381 177.300 0.005 0.000 1.227 95 P CA -0.144 62.960 63.100 0.007 0.000 0.781 95 P CB 1.456 33.158 31.700 0.002 0.000 0.906 96 V N 3.968 123.885 119.914 0.005 0.000 2.444 96 V HA 0.149 4.268 4.120 -0.001 0.000 0.294 96 V C 1.267 177.362 176.094 0.001 0.000 1.022 96 V CA -0.130 62.172 62.300 0.003 0.000 0.850 96 V CB 1.370 33.196 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 0.086 4.435 4.350 -0.001 0.000 0.194 97 E C -0.179 176.421 176.600 -0.001 0.000 1.013 97 E CA 0.445 56.844 56.400 -0.001 0.000 0.866 97 E CB 0.442 30.142 29.700 -0.002 0.000 0.832 97 E HN 0.708 nan 8.360 nan 0.000 0.500 98 D N -1.310 119.089 120.400 -0.001 0.000 2.720 98 D HA 0.172 4.811 4.640 -0.001 0.000 0.239 98 D C -1.777 174.523 176.300 -0.001 0.000 1.218 98 D CA -0.418 53.581 54.000 -0.001 0.000 0.748 98 D CB 1.991 42.790 40.800 -0.001 0.000 1.387 98 D HN -0.241 nan 8.370 nan 0.000 0.438 99 V N 2.167 122.080 119.914 -0.001 0.000 2.709 99 V HA 0.670 4.789 4.120 -0.001 0.000 0.308 99 V C -0.421 175.673 176.094 -0.001 0.000 1.062 99 V CA -0.636 61.664 62.300 -0.001 0.000 0.901 99 V CB 1.728 33.551 31.823 -0.001 0.000 1.003 99 V HN 0.432 nan 8.190 nan 0.000 0.425 100 I N 3.577 124.146 120.570 -0.002 0.000 2.466 100 I HA 0.509 4.678 4.170 -0.001 0.000 0.289 100 I C 0.024 176.140 176.117 -0.002 0.000 1.026 100 I CA -0.398 60.901 61.300 -0.002 0.000 1.078 100 I CB 1.868 39.867 38.000 -0.002 0.000 1.249 100 I HN 0.486 nan 8.210 nan 0.000 0.429 101 R N 5.663 126.162 120.500 -0.002 0.000 2.210 101 R HA 0.433 4.772 4.340 -0.001 0.000 0.338 101 R C 0.787 177.086 176.300 -0.002 0.000 1.062 101 R CA -0.200 55.898 56.100 -0.002 0.000 0.902 101 R CB 0.543 30.842 30.300 -0.002 0.000 1.050 101 R HN 0.729 nan 8.270 nan 0.000 0.461 102 I N 3.514 124.083 120.570 -0.002 0.000 2.208 102 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 102 I C 2.528 178.644 176.117 -0.002 0.000 1.097 102 I CA 1.286 62.584 61.300 -0.002 0.000 1.363 102 I CB -0.239 37.759 38.000 -0.002 0.000 1.051 102 I HN 0.669 nan 8.210 nan 0.000 0.413 103 R N 0.672 121.171 120.500 -0.002 0.000 2.105 103 R HA -0.197 4.143 4.340 -0.001 0.000 0.239 103 R C 2.140 178.439 176.300 -0.002 0.000 1.135 103 R CA 2.268 58.367 56.100 -0.002 0.000 0.967 103 R CB -0.139 30.159 30.300 -0.002 0.000 0.861 103 R HN 0.526 nan 8.270 nan 0.000 0.442 104 T N -5.514 109.039 114.554 -0.002 0.000 2.969 104 T HA 0.282 4.631 4.350 -0.001 0.000 0.250 104 T C 1.287 175.986 174.700 -0.002 0.000 1.021 104 T CA 0.421 62.520 62.100 -0.002 0.000 1.003 104 T CB 1.019 69.886 68.868 -0.002 0.000 1.040 104 T HN 0.379 nan 8.240 nan 0.000 0.492 105 G N 1.669 110.468 108.800 -0.002 0.000 2.176 105 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.253 105 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.253 105 G C -0.187 174.712 174.900 -0.002 0.000 0.979 105 G CA 0.069 45.168 45.100 -0.002 0.000 0.641 105 G HN 0.685 nan 8.290 nan 0.000 0.530 106 E N 0.591 120.790 120.200 -0.002 0.000 2.415 106 E HA 0.469 4.818 4.350 -0.001 0.000 0.262 106 E C 0.873 177.472 176.600 -0.001 0.000 1.038 106 E CA 0.258 56.657 56.400 -0.001 0.000 0.921 106 E CB 0.513 30.212 29.700 -0.001 0.000 0.950 106 E HN 0.495 nan 8.360 nan 0.000 0.438 107 R N 0.768 121.267 120.500 -0.001 0.000 2.930 107 R HA 0.546 4.885 4.340 -0.001 0.000 0.257 107 R C 0.529 176.829 176.300 -0.001 0.000 1.107 107 R CA -0.394 55.705 56.100 -0.001 0.000 0.999 107 R CB 1.442 31.741 30.300 -0.001 0.000 1.209 107 R HN 0.744 nan 8.270 nan 0.000 0.486 108 G N 1.283 110.083 108.800 -0.001 0.000 2.614 108 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.303 108 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.303 108 G C 0.660 175.559 174.900 -0.001 0.000 1.270 108 G CA 0.868 45.968 45.100 -0.001 0.000 0.988 108 G HN 0.646 nan 8.290 nan 0.000 0.551 109 E N 0.079 120.278 120.200 -0.001 0.000 2.147 109 E HA -0.120 4.229 4.350 -0.001 0.000 0.199 109 E C 2.684 179.284 176.600 -0.001 0.000 1.005 109 E CA 1.956 58.355 56.400 -0.001 0.000 0.810 109 E CB -0.124 29.575 29.700 -0.001 0.000 0.736 109 E HN 0.471 nan 8.360 nan 0.000 0.460 110 Q N -0.948 118.851 119.800 -0.001 0.000 2.369 110 Q HA 0.072 4.411 4.340 -0.001 0.000 0.206 110 Q C 1.381 177.380 176.000 -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 0.308 nan 8.270 nan 0.000 0.475 111 A N 0.445 123.264 122.820 -0.002 0.000 2.390 111 A HA 0.417 4.736 4.320 -0.001 0.000 0.232 111 A C 0.855 178.438 177.584 -0.002 0.000 1.233 111 A CA 0.089 52.125 52.037 -0.002 0.000 0.907 111 A CB -0.284 18.715 19.000 -0.002 0.000 0.967 111 A HN 0.469 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 -0.001 0.000 0.288 112 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 112 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494