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_B 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 1.501 121.904 120.400 0.006 0.000 2.502 2 K HA 0.539 4.858 4.320 -0.001 0.000 0.257 2 K C -1.573 175.034 176.600 0.011 0.000 0.938 2 K CA -0.856 55.437 56.287 0.010 0.000 0.819 2 K CB 3.042 35.549 32.500 0.012 0.000 1.333 2 K HN 0.647 nan 8.250 nan 0.000 0.434 3 K N 2.887 123.298 120.400 0.017 0.000 2.183 3 K HA 0.416 4.735 4.320 -0.001 0.000 0.274 3 K C -0.699 175.918 176.600 0.028 0.000 1.009 3 K CA -0.406 55.892 56.287 0.019 0.000 0.888 3 K CB 0.616 33.129 32.500 0.022 0.000 1.078 3 K HN 0.519 nan 8.250 nan 0.000 0.459 4 I N 4.020 124.600 120.570 0.018 0.000 2.355 4 I HA 0.190 4.359 4.170 -0.001 0.000 0.288 4 I C -0.452 175.667 176.117 0.004 0.000 0.999 4 I CA -0.560 60.748 61.300 0.013 0.000 1.163 4 I CB 1.623 39.620 38.000 -0.005 0.000 1.316 4 I HN 0.706 nan 8.210 nan 0.000 0.454 5 E N 6.613 126.823 120.200 0.017 0.000 2.155 5 E HA 0.694 5.043 4.350 -0.001 0.000 0.264 5 E C -1.410 175.107 176.600 -0.139 0.000 0.886 5 E CA -0.675 55.722 56.400 -0.004 0.000 0.752 5 E CB 1.604 31.368 29.700 0.107 0.000 1.133 5 E HN 0.718 nan 8.360 nan 0.000 0.414 6 A N 5.880 128.610 122.820 -0.151 0.000 2.331 6 A HA 0.537 4.856 4.320 -0.001 0.000 0.320 6 A C -0.799 176.668 177.584 -0.194 0.000 1.138 6 A CA -0.810 51.093 52.037 -0.223 0.000 0.790 6 A CB 0.803 19.709 19.000 -0.158 0.000 1.206 6 A HN 0.613 nan 8.150 nan 0.000 0.470 7 I N 4.595 125.017 120.570 -0.246 0.000 2.328 7 I HA 0.397 4.566 4.170 -0.001 0.000 0.287 7 I C 0.080 176.111 176.117 -0.143 0.000 1.012 7 I CA -0.014 61.188 61.300 -0.164 0.000 1.195 7 I CB 0.177 38.084 38.000 -0.155 0.000 1.350 7 I HN 0.711 nan 8.210 nan 0.000 0.464 8 I N 2.576 123.074 120.570 -0.121 0.000 3.206 8 I HA 0.585 4.754 4.170 -0.001 0.000 0.313 8 I C -0.172 175.868 176.117 -0.128 0.000 1.103 8 I CA -1.282 59.937 61.300 -0.134 0.000 0.985 8 I CB 1.955 39.860 38.000 -0.158 0.000 1.240 8 I HN 0.277 nan 8.210 nan 0.000 0.464 9 K N 2.350 122.638 120.400 -0.187 0.000 2.350 9 K HA 0.239 4.558 4.320 -0.001 0.000 0.279 9 K C -1.903 174.570 176.600 -0.211 0.000 1.027 9 K CA -1.105 55.074 56.287 -0.179 0.000 0.969 9 K CB 0.813 33.144 32.500 -0.283 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 0.917 178.217 177.300 0.001 0.000 1.154 10 P CA 1.369 64.464 63.100 -0.009 0.000 0.865 10 P CB -0.026 31.712 31.700 0.063 0.000 0.789 11 F N -1.014 118.935 119.950 -0.001 0.000 2.365 11 F HA 0.021 4.548 4.527 -0.001 0.000 0.300 11 F C 1.434 177.231 175.800 -0.004 0.000 1.090 11 F CA 0.988 58.987 58.000 -0.002 0.000 1.408 11 F CB -0.992 38.008 39.000 0.001 0.000 1.060 11 F HN -0.271 nan 8.300 nan 0.000 0.534 12 K N 0.984 121.043 120.400 -0.569 0.000 2.459 12 K HA 0.075 4.394 4.320 -0.001 0.000 0.193 12 K C 1.876 178.369 176.600 -0.177 0.000 1.030 12 K CA 0.271 56.316 56.287 -0.402 0.000 1.026 12 K CB -0.378 31.808 32.500 -0.523 0.000 0.809 12 K HN 0.381 nan 8.250 nan 0.000 0.504 13 L N 1.930 123.079 121.223 -0.123 0.000 1.990 13 L HA -0.218 4.121 4.340 -0.001 0.000 0.213 13 L C 1.309 178.153 176.870 -0.042 0.000 1.072 13 L CA 2.072 56.869 54.840 -0.071 0.000 0.755 13 L CB -0.501 41.532 42.059 -0.044 0.000 0.889 13 L HN 0.051 nan 8.230 nan 0.000 0.432 14 D N -0.509 119.880 120.400 -0.018 0.000 2.117 14 D HA -0.169 4.470 4.640 -0.001 0.000 0.197 14 D C 2.145 178.438 176.300 -0.011 0.000 0.987 14 D CA 1.461 55.457 54.000 -0.006 0.000 0.829 14 D CB -0.020 40.787 40.800 0.011 0.000 0.961 14 D HN 0.540 nan 8.370 nan 0.000 0.460 15 E N -0.058 120.134 120.200 -0.014 0.000 2.051 15 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 15 E C 2.239 178.822 176.600 -0.029 0.000 0.991 15 E CA 0.669 57.060 56.400 -0.015 0.000 0.799 15 E CB 0.064 29.757 29.700 -0.012 0.000 0.748 15 E HN 0.072 nan 8.360 nan 0.000 0.449 16 V N 1.910 121.795 119.914 -0.049 0.000 2.358 16 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 16 V C 2.400 178.471 176.094 -0.038 0.000 1.047 16 V CA 1.548 63.817 62.300 -0.051 0.000 1.035 16 V CB -0.477 31.302 31.823 -0.073 0.000 0.658 16 V HN 0.222 nan 8.190 nan 0.000 0.452 17 K N 0.174 120.554 120.400 -0.035 0.000 2.026 17 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 17 K C 1.813 178.402 176.600 -0.019 0.000 1.048 17 K CA 2.109 58.381 56.287 -0.026 0.000 0.929 17 K CB -0.424 32.063 32.500 -0.022 0.000 0.713 17 K HN 0.442 nan 8.250 nan 0.000 0.439 18 D N 0.512 120.903 120.400 -0.015 0.000 2.097 18 D HA -0.122 4.517 4.640 -0.001 0.000 0.195 18 D C 1.846 178.139 176.300 -0.012 0.000 0.989 18 D CA 1.435 55.429 54.000 -0.011 0.000 0.827 18 D CB -0.253 40.544 40.800 -0.006 0.000 0.966 18 D HN 0.343 nan 8.370 nan 0.000 0.456 19 A N 0.827 123.638 122.820 -0.015 0.000 1.940 19 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 19 A C 2.419 179.993 177.584 -0.016 0.000 1.176 19 A CA 0.995 53.023 52.037 -0.015 0.000 0.631 19 A CB -0.747 18.242 19.000 -0.019 0.000 0.814 19 A HN 0.208 nan 8.150 nan 0.000 0.446 20 L N -0.882 120.330 121.223 -0.019 0.000 2.072 20 L HA -0.117 4.222 4.340 -0.001 0.000 0.205 20 L C 2.497 179.359 176.870 -0.014 0.000 1.079 20 L CA 0.822 55.651 54.840 -0.018 0.000 0.752 20 L CB -0.545 41.501 42.059 -0.022 0.000 0.906 20 L HN 0.232 nan 8.230 nan 0.000 0.436 21 V N -0.037 119.870 119.914 -0.012 0.000 2.407 21 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 21 V C 2.413 178.502 176.094 -0.008 0.000 1.055 21 V CA 1.694 63.988 62.300 -0.009 0.000 1.049 21 V CB -0.415 31.402 31.823 -0.008 0.000 0.662 21 V HN 0.452 nan 8.190 nan 0.000 0.455 22 E N 0.175 120.370 120.200 -0.008 0.000 2.085 22 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 22 E C 1.857 178.453 176.600 -0.006 0.000 0.994 22 E CA 1.834 58.230 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 0.830 nan 8.360 nan 0.000 0.453 23 I N -3.097 117.468 120.570 -0.008 0.000 3.749 23 I HA 0.298 4.467 4.170 -0.001 0.000 0.314 23 I C 1.016 177.128 176.117 -0.007 0.000 1.278 23 I CA 0.513 61.809 61.300 -0.007 0.000 1.158 23 I CB 0.080 38.074 38.000 -0.009 0.000 1.018 23 I HN 0.083 nan 8.210 nan 0.000 0.435 24 G N 1.478 110.274 108.800 -0.007 0.000 2.141 24 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.231 24 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.231 24 G C 0.013 174.910 174.900 -0.006 0.000 0.984 24 G CA -0.288 44.809 45.100 -0.006 0.000 0.660 24 G HN 0.302 nan 8.290 nan 0.000 0.525 25 I N 1.944 122.510 120.570 -0.008 0.000 2.517 25 I HA 0.283 4.452 4.170 -0.001 0.000 0.285 25 I C 1.870 177.982 176.117 -0.008 0.000 1.106 25 I CA 0.834 62.129 61.300 -0.009 0.000 1.402 25 I CB 0.487 38.480 38.000 -0.011 0.000 1.399 25 I HN 0.118 nan 8.210 nan 0.000 0.535 26 G N 5.403 114.199 108.800 -0.007 0.000 2.408 26 G HA2 0.217 4.176 3.960 -0.001 0.000 0.215 26 G HA3 0.217 4.176 3.960 -0.001 0.000 0.215 26 G C 0.648 175.544 174.900 -0.006 0.000 1.156 26 G CA 0.630 45.726 45.100 -0.006 0.000 0.793 26 G HN 0.773 nan 8.290 nan 0.000 0.535 27 G N -0.873 107.922 108.800 -0.007 0.000 2.692 27 G HA2 0.617 4.576 3.960 -0.001 0.000 0.291 27 G HA3 0.617 4.576 3.960 -0.001 0.000 0.291 27 G C -1.024 173.871 174.900 -0.009 0.000 1.423 27 G CA -0.523 44.572 45.100 -0.008 0.000 0.843 27 G HN 0.673 nan 8.290 nan 0.000 0.486 28 M N -0.647 118.947 119.600 -0.010 0.000 2.534 28 M HA 0.709 5.188 4.480 -0.001 0.000 0.280 28 M C -1.668 174.624 176.300 -0.013 0.000 1.217 28 M CA -0.674 54.618 55.300 -0.013 0.000 0.893 28 M CB 2.098 34.688 32.600 -0.017 0.000 1.730 28 M HN 0.391 nan 8.290 nan 0.000 0.483 29 T N 1.994 116.540 114.554 -0.013 0.000 2.807 29 T HA 0.708 5.057 4.350 -0.001 0.000 0.279 29 T C -0.875 173.815 174.700 -0.017 0.000 0.993 29 T CA -0.559 61.533 62.100 -0.013 0.000 0.970 29 T CB 1.861 70.723 68.868 -0.010 0.000 0.950 29 T HN 0.520 nan 8.240 nan 0.000 0.441 30 V N 3.271 123.175 119.914 -0.017 0.000 2.604 30 V HA 0.671 4.790 4.120 -0.001 0.000 0.305 30 V C -0.086 175.996 176.094 -0.020 0.000 1.043 30 V CA -0.700 61.587 62.300 -0.022 0.000 0.888 30 V CB 2.157 33.967 31.823 -0.022 0.000 0.995 30 V HN 1.012 nan 8.190 nan 0.000 0.429 31 T N 3.145 117.685 114.554 -0.023 0.000 2.876 31 T HA 0.430 4.779 4.350 -0.001 0.000 0.289 31 T C -0.601 174.082 174.700 -0.027 0.000 1.014 31 T CA -0.672 61.414 62.100 -0.023 0.000 0.986 31 T CB 1.804 70.658 68.868 -0.024 0.000 1.021 31 T HN 0.680 nan 8.240 nan 0.000 0.458 32 E N 1.770 121.955 120.200 -0.026 0.000 2.259 32 E HA 0.487 4.836 4.350 -0.001 0.000 0.281 32 E C 0.002 176.579 176.600 -0.039 0.000 1.037 32 E CA -0.532 55.852 56.400 -0.026 0.000 0.854 32 E CB 1.026 30.715 29.700 -0.019 0.000 1.051 32 E HN 0.485 nan 8.360 nan 0.000 0.409 33 V N 0.058 119.946 119.914 -0.044 0.000 3.156 33 V HA 0.625 4.744 4.120 -0.001 0.000 0.310 33 V C -1.000 175.050 176.094 -0.073 0.000 1.234 33 V CA -1.046 61.212 62.300 -0.069 0.000 1.065 33 V CB 2.208 33.991 31.823 -0.067 0.000 1.088 33 V HN 0.487 nan 8.190 nan 0.000 0.451 34 K N -0.266 120.056 120.400 -0.130 0.000 2.375 34 K HA 0.870 5.190 4.320 -0.001 0.000 0.249 34 K C -0.360 176.185 176.600 -0.092 0.000 0.942 34 K CA -0.081 56.140 56.287 -0.110 0.000 0.806 34 K CB 2.267 34.634 32.500 -0.222 0.000 1.227 34 K HN 1.376 nan 8.250 nan 0.000 0.430 35 G N 1.045 109.918 108.800 0.122 0.000 2.548 35 G HA2 0.701 4.660 3.960 -0.001 0.000 0.301 35 G HA3 0.701 4.660 3.960 -0.001 0.000 0.301 35 G C -1.837 173.247 174.900 0.307 0.000 1.349 35 G CA -0.701 44.486 45.100 0.145 0.000 0.792 35 G HN 0.491 nan 8.290 nan 0.000 0.481 55 F N 0.981 121.020 119.950 0.149 0.000 2.411 55 F HA 0.434 4.960 4.527 -0.002 0.000 0.350 55 F C 0.491 176.364 175.800 0.121 0.000 1.114 55 F CA -0.453 57.663 58.000 0.194 0.000 1.135 55 F CB 0.901 39.991 39.000 0.149 0.000 1.120 55 F HN -0.049 nan 8.300 nan 0.000 0.495 56 L N 5.899 127.328 121.223 0.344 0.000 2.334 56 L HA 0.495 4.834 4.340 -0.001 0.000 0.273 56 L C -2.239 174.719 176.870 0.146 0.000 1.013 56 L CA -2.306 52.654 54.840 0.199 0.000 0.816 56 L CB 1.830 43.989 42.059 0.165 0.000 1.278 56 L HN 0.336 nan 8.230 nan 0.000 0.431 57 P HA 0.200 nan 4.420 nan 0.000 0.271 57 P C -1.266 176.063 177.300 0.048 0.000 1.216 57 P CA -0.243 62.892 63.100 0.059 0.000 0.776 57 P CB 1.346 33.078 31.700 0.053 0.000 0.881 58 K N 1.344 121.754 120.400 0.017 0.000 2.469 58 K HA 0.620 4.939 4.320 -0.001 0.000 0.268 58 K C -1.022 175.564 176.600 -0.024 0.000 1.027 58 K CA -1.080 55.205 56.287 -0.004 0.000 0.893 58 K CB 1.855 34.348 32.500 -0.013 0.000 1.460 58 K HN 0.163 nan 8.250 nan 0.000 0.449 59 V N 1.309 121.196 119.914 -0.044 0.000 2.588 59 V HA 0.349 4.468 4.120 -0.001 0.000 0.304 59 V C -0.423 175.635 176.094 -0.059 0.000 1.042 59 V CA -0.895 61.377 62.300 -0.047 0.000 0.877 59 V CB 1.951 33.742 31.823 -0.052 0.000 0.996 59 V HN 0.579 nan 8.190 nan 0.000 0.425 60 K N 5.347 125.718 120.400 -0.049 0.000 2.213 60 K HA 0.667 4.986 4.320 -0.001 0.000 0.270 60 K C -1.278 175.294 176.600 -0.046 0.000 1.002 60 K CA -0.484 55.772 56.287 -0.051 0.000 0.868 60 K CB 1.094 33.573 32.500 -0.034 0.000 1.093 60 K HN 0.629 nan 8.250 nan 0.000 0.454 61 I N 3.405 123.941 120.570 -0.056 0.000 2.441 61 I HA 0.266 4.435 4.170 -0.001 0.000 0.295 61 I C -0.474 175.621 176.117 -0.037 0.000 0.994 61 I CA -0.696 60.576 61.300 -0.046 0.000 1.144 61 I CB 1.966 39.933 38.000 -0.055 0.000 1.314 61 I HN 0.589 nan 8.210 nan 0.000 0.445 62 E N 5.381 125.567 120.200 -0.023 0.000 2.234 62 E HA 0.594 4.943 4.350 -0.001 0.000 0.266 62 E C -1.322 175.270 176.600 -0.012 0.000 0.877 62 E CA -0.698 55.694 56.400 -0.012 0.000 0.758 62 E CB 2.949 32.647 29.700 -0.003 0.000 1.170 62 E HN 0.421 nan 8.360 nan 0.000 0.415 63 V N -0.471 119.437 119.914 -0.010 0.000 3.007 63 V HA 0.718 4.837 4.120 -0.001 0.000 0.311 63 V C -0.881 175.212 176.094 -0.003 0.000 1.120 63 V CA -0.804 61.491 62.300 -0.009 0.000 0.980 63 V CB 1.941 33.757 31.823 -0.013 0.000 1.033 63 V HN 0.381 nan 8.190 nan 0.000 0.429 64 V N 4.127 124.040 119.914 -0.002 0.000 2.487 64 V HA 0.822 4.941 4.120 -0.001 0.000 0.298 64 V C -0.004 176.089 176.094 -0.001 0.000 1.028 64 V CA 0.099 62.399 62.300 0.001 0.000 0.860 64 V CB 1.565 33.389 31.823 0.001 0.000 0.991 64 V HN 1.313 nan 8.190 nan 0.000 0.427 65 V N 2.720 122.634 119.914 0.000 0.000 3.167 65 V HA 0.699 4.818 4.120 -0.001 0.000 0.310 65 V C -0.279 175.815 176.094 0.000 0.000 1.207 65 V CA -1.418 60.882 62.300 -0.001 0.000 1.059 65 V CB 2.101 33.923 31.823 -0.002 0.000 1.079 65 V HN 0.756 nan 8.190 nan 0.000 0.446 66 R N 0.782 121.282 120.500 -0.000 0.000 2.643 66 R HA 0.196 4.535 4.340 -0.001 0.000 0.270 66 R C 0.540 176.840 176.300 0.001 0.000 1.061 66 R CA -0.057 56.043 56.100 0.000 0.000 1.107 66 R CB 0.254 30.554 30.300 -0.000 0.000 0.999 66 R HN 0.828 nan 8.270 nan 0.000 0.460 67 D N 2.079 122.480 120.400 0.002 0.000 2.149 67 D HA -0.219 4.420 4.640 -0.001 0.000 0.194 67 D C 1.613 177.914 176.300 0.002 0.000 1.001 67 D CA 1.646 55.648 54.000 0.003 0.000 0.849 67 D CB 0.046 40.847 40.800 0.003 0.000 0.939 67 D HN 0.647 nan 8.370 nan 0.000 0.449 68 E N 0.318 120.518 120.200 0.001 0.000 2.418 68 E HA -0.133 4.216 4.350 -0.001 0.000 0.197 68 E C 0.476 177.076 176.600 -0.000 0.000 1.026 68 E CA 0.775 57.175 56.400 0.000 0.000 0.862 68 E CB -0.026 29.674 29.700 0.000 0.000 0.799 68 E HN 0.269 nan 8.360 nan 0.000 0.518 69 D N 0.888 121.287 120.400 -0.001 0.000 2.360 69 D HA 0.052 4.691 4.640 -0.001 0.000 0.210 69 D C 1.946 178.245 176.300 -0.003 0.000 1.047 69 D CA 0.058 54.057 54.000 -0.002 0.000 0.854 69 D CB 0.590 41.388 40.800 -0.003 0.000 0.936 69 D HN 0.024 nan 8.370 nan 0.000 0.514 70 V N 1.633 121.546 119.914 -0.001 0.000 2.252 70 V HA -0.242 3.877 4.120 -0.001 0.000 0.249 70 V C 2.460 178.553 176.094 -0.002 0.000 1.056 70 V CA 1.621 63.921 62.300 -0.000 0.000 1.022 70 V CB -0.267 31.558 31.823 0.004 0.000 0.641 70 V HN 0.120 nan 8.190 nan 0.000 0.445 71 E N 0.066 120.265 120.200 -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 1.514 57.913 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 0.489 nan 8.360 nan 0.000 0.453 72 K N 0.886 121.283 120.400 -0.006 0.000 2.057 72 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 72 K C 2.045 178.638 176.600 -0.011 0.000 1.049 72 K CA 0.892 57.174 56.287 -0.007 0.000 0.931 72 K CB -0.491 32.005 32.500 -0.006 0.000 0.714 72 K HN -0.045 nan 8.250 nan 0.000 0.440 73 V N -0.031 119.876 119.914 -0.011 0.000 2.343 73 V HA -0.206 3.913 4.120 -0.001 0.000 0.247 73 V C 2.279 178.360 176.094 -0.021 0.000 1.051 73 V CA 1.649 63.940 62.300 -0.016 0.000 1.036 73 V CB -0.279 31.535 31.823 -0.015 0.000 0.654 73 V HN 0.137 nan 8.190 nan 0.000 0.451 74 V N -0.045 119.858 119.914 -0.018 0.000 2.295 74 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 74 V C 2.407 178.486 176.094 -0.024 0.000 1.049 74 V CA 2.223 64.509 62.300 -0.023 0.000 1.024 74 V CB -0.674 31.140 31.823 -0.015 0.000 0.648 74 V HN 0.629 nan 8.190 nan 0.000 0.447 75 E N -0.124 120.065 120.200 -0.017 0.000 2.058 75 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 75 E C 2.274 178.863 176.600 -0.020 0.000 0.997 75 E CA 1.906 58.296 56.400 -0.016 0.000 0.801 75 E CB -0.373 29.320 29.700 -0.011 0.000 0.746 75 E HN 0.591 nan 8.360 nan 0.000 0.450 76 T N 1.349 115.891 114.554 -0.020 0.000 2.746 76 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 76 T C 1.985 176.666 174.700 -0.031 0.000 1.039 76 T CA 0.994 63.081 62.100 -0.022 0.000 1.142 76 T CB -0.197 68.658 68.868 -0.020 0.000 0.866 76 T HN 0.113 nan 8.240 nan 0.000 0.444 77 I N 0.627 121.174 120.570 -0.038 0.000 2.252 77 I HA -0.140 4.029 4.170 -0.001 0.000 0.245 77 I C 2.492 178.577 176.117 -0.054 0.000 1.102 77 I CA 0.842 62.111 61.300 -0.052 0.000 1.385 77 I CB -0.454 37.508 38.000 -0.063 0.000 1.064 77 I HN 0.086 nan 8.210 nan 0.000 0.414 78 V N 1.026 120.913 119.914 -0.045 0.000 2.295 78 V HA -0.304 3.815 4.120 -0.001 0.000 0.246 78 V C 2.450 178.525 176.094 -0.032 0.000 1.049 78 V CA 1.914 64.190 62.300 -0.040 0.000 1.024 78 V CB -0.650 31.155 31.823 -0.030 0.000 0.648 78 V HN 0.378 nan 8.190 nan 0.000 0.447 79 K N -0.319 120.066 120.400 -0.025 0.000 2.063 79 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 79 K C 2.130 178.718 176.600 -0.020 0.000 1.048 79 K CA 2.009 58.285 56.287 -0.018 0.000 0.928 79 K CB -0.402 32.090 32.500 -0.014 0.000 0.713 79 K HN 0.516 nan 8.250 nan 0.000 0.442 80 T N 0.208 114.744 114.554 -0.030 0.000 2.896 80 T HA -0.001 4.348 4.350 -0.001 0.000 0.263 80 T C 1.828 176.497 174.700 -0.052 0.000 1.050 80 T CA 1.129 63.209 62.100 -0.034 0.000 1.140 80 T CB 0.062 68.907 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 -0.001 0.000 0.211 81 A C 1.174 178.707 177.584 -0.084 0.000 1.176 81 A CA -0.209 51.763 52.037 -0.110 0.000 0.834 81 A CB -0.201 18.721 19.000 -0.131 0.000 0.868 81 A HN 0.473 nan 8.150 nan 0.000 0.488 82 Q N 0.936 120.708 119.800 -0.046 0.000 2.297 82 Q HA 0.211 4.550 4.340 -0.001 0.000 0.267 82 Q C 0.820 176.823 176.000 0.005 0.000 1.006 82 Q CA 0.826 56.615 55.803 -0.022 0.000 0.896 82 Q CB 0.559 29.289 28.738 -0.014 0.000 1.186 82 Q HN 0.413 nan 8.270 nan 0.000 0.392 83 T N -0.048 114.522 114.554 0.026 0.000 2.959 83 T HA 0.335 4.684 4.350 -0.001 0.000 0.254 83 T C 1.139 175.868 174.700 0.047 0.000 1.003 83 T CA 0.439 62.576 62.100 0.062 0.000 0.950 83 T CB 0.544 69.487 68.868 0.125 0.000 1.090 83 T HN 0.892 nan 8.240 nan 0.000 0.503 84 G N 1.747 110.567 108.800 0.033 0.000 2.213 84 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.236 84 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.236 84 G C 0.272 175.190 174.900 0.031 0.000 0.991 84 G CA -0.262 44.855 45.100 0.027 0.000 0.629 84 G HN 0.591 nan 8.290 nan 0.000 0.517 85 R N 0.212 120.737 120.500 0.043 0.000 2.553 85 R HA 0.612 4.951 4.340 -0.001 0.000 0.263 85 R C 0.808 177.135 176.300 0.044 0.000 1.066 85 R CA -0.531 55.596 56.100 0.045 0.000 1.135 85 R CB 0.631 30.966 30.300 0.058 0.000 1.148 85 R HN 0.186 nan 8.270 nan 0.000 0.558 86 V N 0.707 120.647 119.914 0.044 0.000 2.872 86 V HA 0.181 4.300 4.120 -0.001 0.000 0.307 86 V C 1.499 177.627 176.094 0.056 0.000 1.072 86 V CA 1.246 63.574 62.300 0.046 0.000 1.148 86 V CB 0.752 32.602 31.823 0.043 0.000 0.954 86 V HN 1.048 nan 8.190 nan 0.000 0.490 87 G N 3.010 111.844 108.800 0.056 0.000 2.141 87 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.242 87 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.242 87 G C 0.400 175.318 174.900 0.031 0.000 0.982 87 G CA 0.297 45.433 45.100 0.059 0.000 0.662 87 G HN 0.744 nan 8.290 nan 0.000 0.527 88 D N 0.557 120.966 120.400 0.015 0.000 2.263 88 D HA 0.349 4.988 4.640 -0.001 0.000 0.208 88 D C 1.839 178.108 176.300 -0.052 0.000 0.971 88 D CA 2.582 56.569 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 1.749 nan 8.370 nan 0.000 0.492 89 G N -0.756 108.019 108.800 -0.041 0.000 2.483 89 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.521 89 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.521 89 G C -0.953 173.880 174.900 -0.112 0.000 1.278 89 G CA -0.709 44.344 45.100 -0.080 0.000 0.965 89 G HN 0.096 nan 8.290 nan 0.000 0.504 90 K N -1.017 119.253 120.400 -0.215 0.000 2.509 90 K HA 0.727 5.046 4.320 -0.001 0.000 0.266 90 K C -0.957 175.332 176.600 -0.519 0.000 0.987 90 K CA -0.898 55.202 56.287 -0.312 0.000 0.868 90 K CB 2.615 34.922 32.500 -0.323 0.000 1.421 90 K HN 0.500 nan 8.250 nan 0.000 0.444 91 I N 1.819 122.111 120.570 -0.463 0.000 2.498 91 I HA 0.381 4.550 4.170 -0.001 0.000 0.290 91 I C -1.217 174.709 176.117 -0.317 0.000 1.032 91 I CA -0.815 60.240 61.300 -0.408 0.000 1.073 91 I CB 1.037 38.933 38.000 -0.173 0.000 1.251 91 I HN 0.318 nan 8.210 nan 0.000 0.426 92 F N 6.101 126.041 119.950 -0.017 0.000 2.495 92 F HA 0.535 5.061 4.527 -0.001 0.000 0.327 92 F C -0.082 175.709 175.800 -0.014 0.000 1.103 92 F CA -1.128 56.863 58.000 -0.015 0.000 0.949 92 F CB 1.376 40.366 39.000 -0.017 0.000 1.142 92 F HN 0.069 nan 8.300 nan 0.000 0.457 93 I N 5.019 125.697 120.570 0.181 0.000 2.339 93 I HA 0.419 4.588 4.170 -0.001 0.000 0.290 93 I C -0.253 175.910 176.117 0.076 0.000 0.994 93 I CA -0.643 60.713 61.300 0.092 0.000 1.191 93 I CB 1.062 39.097 38.000 0.059 0.000 1.343 93 I HN 0.480 nan 8.210 nan 0.000 0.458 94 I N 8.058 128.664 120.570 0.059 0.000 2.509 94 I HA 0.390 4.559 4.170 -0.001 0.000 0.293 94 I C -2.256 173.873 176.117 0.021 0.000 1.020 94 I CA -1.930 59.391 61.300 0.035 0.000 1.088 94 I CB 2.859 40.882 38.000 0.037 0.000 1.267 94 I HN 0.311 nan 8.210 nan 0.000 0.430 95 P HA 0.149 nan 4.420 nan 0.000 0.275 95 P C -0.929 176.374 177.300 0.005 0.000 1.227 95 P CA -0.154 62.950 63.100 0.007 0.000 0.781 95 P CB 1.468 33.170 31.700 0.003 0.000 0.906 96 V N 3.970 123.887 119.914 0.005 0.000 2.444 96 V HA 0.150 4.269 4.120 -0.001 0.000 0.294 96 V C 1.271 177.366 176.094 0.002 0.000 1.022 96 V CA -0.130 62.172 62.300 0.003 0.000 0.850 96 V CB 1.385 33.211 31.823 0.004 0.000 0.992 96 V HN 0.537 nan 8.190 nan 0.000 0.426 97 E N 2.142 122.342 120.200 0.000 0.000 2.385 97 E HA 0.086 4.435 4.350 -0.001 0.000 0.194 97 E C -0.181 176.419 176.600 -0.001 0.000 1.013 97 E CA 0.446 56.846 56.400 -0.000 0.000 0.866 97 E CB 0.445 30.144 29.700 -0.001 0.000 0.832 97 E HN 0.707 nan 8.360 nan 0.000 0.500 98 D N -1.308 119.092 120.400 -0.000 0.000 2.720 98 D HA 0.174 4.814 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 -0.419 53.580 54.000 -0.001 0.000 0.748 98 D CB 2.001 42.801 40.800 -0.001 0.000 1.387 98 D HN -0.241 nan 8.370 nan 0.000 0.438 99 V N 2.152 122.066 119.914 -0.001 0.000 2.709 99 V HA 0.668 4.787 4.120 -0.001 0.000 0.308 99 V C -0.431 175.662 176.094 -0.001 0.000 1.062 99 V CA -0.635 61.665 62.300 -0.001 0.000 0.901 99 V CB 1.731 33.554 31.823 -0.001 0.000 1.003 99 V HN 0.431 nan 8.190 nan 0.000 0.425 100 I N 3.573 124.142 120.570 -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 -0.401 60.898 61.300 -0.002 0.000 1.078 100 I CB 1.867 39.866 38.000 -0.002 0.000 1.249 100 I HN 0.486 nan 8.210 nan 0.000 0.429 101 R N 5.637 126.136 120.500 -0.002 0.000 2.210 101 R HA 0.434 4.773 4.340 -0.001 0.000 0.338 101 R C 0.784 177.083 176.300 -0.002 0.000 1.062 101 R CA -0.199 55.900 56.100 -0.002 0.000 0.902 101 R CB 0.545 30.843 30.300 -0.002 0.000 1.050 101 R HN 0.729 nan 8.270 nan 0.000 0.461 102 I N 3.520 124.089 120.570 -0.002 0.000 2.226 102 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 102 I C 2.527 178.643 176.117 -0.002 0.000 1.100 102 I CA 1.271 62.570 61.300 -0.002 0.000 1.374 102 I CB -0.234 37.765 38.000 -0.002 0.000 1.057 102 I HN 0.668 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 -0.193 4.146 4.340 -0.001 0.000 0.239 103 R C 2.136 178.435 176.300 -0.002 0.000 1.135 103 R CA 2.248 58.347 56.100 -0.002 0.000 0.967 103 R CB -0.132 30.167 30.300 -0.002 0.000 0.861 103 R HN 0.520 nan 8.270 nan 0.000 0.442 104 T N -5.484 109.069 114.554 -0.002 0.000 2.969 104 T HA 0.280 4.629 4.350 -0.001 0.000 0.250 104 T C 1.286 175.985 174.700 -0.002 0.000 1.021 104 T CA 0.419 62.518 62.100 -0.002 0.000 1.003 104 T CB 1.016 69.883 68.868 -0.002 0.000 1.040 104 T HN 0.376 nan 8.240 nan 0.000 0.492 105 G N 1.679 110.478 108.800 -0.002 0.000 2.176 105 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.253 105 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.253 105 G C -0.185 174.715 174.900 -0.002 0.000 0.979 105 G CA 0.076 45.175 45.100 -0.002 0.000 0.641 105 G HN 0.685 nan 8.290 nan 0.000 0.530 106 E N 0.563 120.763 120.200 -0.002 0.000 2.415 106 E HA 0.465 4.814 4.350 -0.001 0.000 0.262 106 E C 0.878 177.477 176.600 -0.001 0.000 1.038 106 E CA 0.268 56.667 56.400 -0.001 0.000 0.921 106 E CB 0.504 30.204 29.700 -0.001 0.000 0.950 106 E HN 0.496 nan 8.360 nan 0.000 0.438 107 R N 0.732 121.231 120.500 -0.001 0.000 2.930 107 R HA 0.543 4.882 4.340 -0.001 0.000 0.257 107 R C 0.521 176.820 176.300 -0.001 0.000 1.107 107 R CA -0.393 55.706 56.100 -0.001 0.000 0.999 107 R CB 1.450 31.749 30.300 -0.001 0.000 1.209 107 R HN 0.745 nan 8.270 nan 0.000 0.486 108 G N 1.285 110.084 108.800 -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 0.661 175.560 174.900 -0.001 0.000 1.270 108 G CA 0.871 45.971 45.100 -0.001 0.000 0.988 108 G HN 0.647 nan 8.290 nan 0.000 0.551 109 E N 0.071 120.270 120.200 -0.001 0.000 2.147 109 E HA -0.123 4.226 4.350 -0.001 0.000 0.199 109 E C 2.683 179.283 176.600 -0.001 0.000 1.005 109 E CA 1.966 58.366 56.400 -0.001 0.000 0.810 109 E CB -0.127 29.572 29.700 -0.001 0.000 0.736 109 E HN 0.472 nan 8.360 nan 0.000 0.460 110 Q N -0.948 118.851 119.800 -0.001 0.000 2.437 110 Q HA 0.068 4.408 4.340 -0.001 0.000 0.210 110 Q C 1.382 177.381 176.000 -0.002 0.000 0.972 110 Q CA 1.191 56.993 55.803 -0.001 0.000 0.903 110 Q CB 0.141 28.878 28.738 -0.001 0.000 0.967 110 Q HN 0.310 nan 8.270 nan 0.000 0.486 111 A N 0.431 123.250 122.820 -0.002 0.000 2.390 111 A HA 0.418 4.737 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 0.094 52.130 52.037 -0.002 0.000 0.907 111 A CB -0.271 18.728 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