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 2eg1_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 0.000 176.303 176.300 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 0.002 0.000 1.302 2 K N 1.687 122.091 120.400 0.006 0.000 2.469 2 K HA 0.546 4.865 4.320 -0.002 0.000 0.254 2 K C -1.403 175.204 176.600 0.011 0.000 0.939 2 K CA -0.803 55.490 56.287 0.010 0.000 0.812 2 K CB 2.886 35.393 32.500 0.012 0.000 1.301 2 K HN 0.652 nan 8.250 nan 0.000 0.433 3 K N 2.820 123.231 120.400 0.017 0.000 2.172 3 K HA 0.413 4.732 4.320 -0.002 0.000 0.276 3 K C -0.701 175.915 176.600 0.028 0.000 1.013 3 K CA -0.390 55.909 56.287 0.020 0.000 0.913 3 K CB 0.591 33.105 32.500 0.025 0.000 1.055 3 K HN 0.537 nan 8.250 nan 0.000 0.461 4 I N 3.736 124.315 120.570 0.016 0.000 2.382 4 I HA 0.179 4.348 4.170 -0.002 0.000 0.286 4 I C -0.525 175.589 176.117 -0.006 0.000 1.002 4 I CA -0.560 60.745 61.300 0.009 0.000 1.135 4 I CB 1.737 39.732 38.000 -0.009 0.000 1.288 4 I HN 0.702 nan 8.210 nan 0.000 0.448 5 E N 6.345 126.543 120.200 -0.003 0.000 2.114 5 E HA 0.680 5.029 4.350 -0.002 0.000 0.266 5 E C -1.270 175.205 176.600 -0.208 0.000 0.896 5 E CA -0.632 55.741 56.400 -0.045 0.000 0.750 5 E CB 1.482 31.231 29.700 0.081 0.000 1.121 5 E HN 0.718 nan 8.360 nan 0.000 0.413 6 A N 5.653 128.360 122.820 -0.189 0.000 2.331 6 A HA 0.562 4.881 4.320 -0.002 0.000 0.320 6 A C -0.890 176.559 177.584 -0.225 0.000 1.138 6 A CA -0.768 51.123 52.037 -0.243 0.000 0.790 6 A CB 0.788 19.693 19.000 -0.160 0.000 1.206 6 A HN 0.580 nan 8.150 nan 0.000 0.470 7 I N 4.268 124.676 120.570 -0.271 0.000 2.355 7 I HA 0.436 4.604 4.170 -0.002 0.000 0.288 7 I C 0.023 176.045 176.117 -0.158 0.000 0.999 7 I CA -0.204 60.981 61.300 -0.192 0.000 1.163 7 I CB 0.475 38.357 38.000 -0.197 0.000 1.316 7 I HN 0.724 nan 8.210 nan 0.000 0.454 8 I N 2.396 122.886 120.570 -0.133 0.000 3.108 8 I HA 0.593 4.761 4.170 -0.002 0.000 0.312 8 I C -0.216 175.814 176.117 -0.145 0.000 1.095 8 I CA -1.262 59.951 61.300 -0.145 0.000 1.000 8 I CB 2.016 39.918 38.000 -0.164 0.000 1.229 8 I HN 0.277 nan 8.210 nan 0.000 0.454 9 K N 2.488 122.762 120.400 -0.209 0.000 2.350 9 K HA 0.228 4.546 4.320 -0.002 0.000 0.279 9 K C -1.896 174.546 176.600 -0.263 0.000 1.027 9 K CA -1.060 55.092 56.287 -0.224 0.000 0.969 9 K CB 0.687 32.978 32.500 -0.348 0.000 0.954 9 K HN 0.386 nan 8.250 nan 0.000 0.474 10 P HA -0.225 nan 4.420 nan 0.000 0.216 10 P C 0.865 178.156 177.300 -0.015 0.000 1.157 10 P CA 1.402 64.488 63.100 -0.024 0.000 0.880 10 P CB -0.037 31.701 31.700 0.064 0.000 0.791 11 F N -1.483 118.467 119.950 -0.000 0.000 2.546 11 F HA 0.077 4.603 4.527 -0.001 0.000 0.298 11 F C 1.397 177.195 175.800 -0.004 0.000 1.120 11 F CA 0.809 58.809 58.000 -0.001 0.000 1.456 11 F CB -0.933 38.068 39.000 0.001 0.000 1.088 11 F HN -0.264 nan 8.300 nan 0.000 0.572 12 K N 0.862 120.953 120.400 -0.515 0.000 2.426 12 K HA 0.106 4.425 4.320 -0.002 0.000 0.193 12 K C 1.860 178.365 176.600 -0.158 0.000 1.028 12 K CA 0.203 56.277 56.287 -0.355 0.000 1.047 12 K CB -0.288 31.924 32.500 -0.480 0.000 0.821 12 K HN 0.375 nan 8.250 nan 0.000 0.513 13 L N 2.062 123.218 121.223 -0.112 0.000 1.989 13 L HA -0.214 4.124 4.340 -0.002 0.000 0.211 13 L C 1.400 178.247 176.870 -0.038 0.000 1.071 13 L CA 2.056 56.856 54.840 -0.066 0.000 0.749 13 L CB -0.487 41.547 42.059 -0.043 0.000 0.890 13 L HN 0.076 nan 8.230 nan 0.000 0.431 14 D N -0.332 120.060 120.400 -0.014 0.000 2.104 14 D HA -0.203 4.436 4.640 -0.002 0.000 0.194 14 D C 2.098 178.393 176.300 -0.008 0.000 0.994 14 D CA 1.673 55.672 54.000 -0.002 0.000 0.830 14 D CB -0.096 40.713 40.800 0.016 0.000 0.959 14 D HN 0.552 nan 8.370 nan 0.000 0.452 15 E N 0.196 120.391 120.200 -0.008 0.000 2.051 15 E HA -0.120 4.228 4.350 -0.002 0.000 0.192 15 E C 2.313 178.898 176.600 -0.025 0.000 0.991 15 E CA 0.693 57.087 56.400 -0.010 0.000 0.799 15 E CB 0.084 29.780 29.700 -0.006 0.000 0.748 15 E HN 0.071 nan 8.360 nan 0.000 0.449 16 V N 1.753 121.640 119.914 -0.044 0.000 2.358 16 V HA -0.237 3.881 4.120 -0.002 0.000 0.246 16 V C 2.396 178.468 176.094 -0.036 0.000 1.047 16 V CA 1.560 63.831 62.300 -0.048 0.000 1.035 16 V CB -0.466 31.315 31.823 -0.070 0.000 0.658 16 V HN 0.221 nan 8.190 nan 0.000 0.452 17 K N 0.147 120.527 120.400 -0.032 0.000 2.032 17 K HA -0.251 4.067 4.320 -0.002 0.000 0.209 17 K C 1.836 178.425 176.600 -0.018 0.000 1.048 17 K CA 2.140 58.412 56.287 -0.025 0.000 0.927 17 K CB -0.360 32.127 32.500 -0.020 0.000 0.712 17 K HN 0.428 nan 8.250 nan 0.000 0.441 18 D N 0.418 120.810 120.400 -0.014 0.000 2.117 18 D HA -0.126 4.513 4.640 -0.002 0.000 0.197 18 D C 1.805 178.098 176.300 -0.011 0.000 0.987 18 D CA 1.363 55.357 54.000 -0.009 0.000 0.829 18 D CB -0.215 40.582 40.800 -0.005 0.000 0.961 18 D HN 0.358 nan 8.370 nan 0.000 0.460 19 A N 0.673 123.484 122.820 -0.014 0.000 1.902 19 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 19 A C 2.403 179.978 177.584 -0.015 0.000 1.181 19 A CA 0.897 52.926 52.037 -0.014 0.000 0.623 19 A CB -0.737 18.252 19.000 -0.018 0.000 0.818 19 A HN 0.202 nan 8.150 nan 0.000 0.443 20 L N -0.670 120.542 121.223 -0.018 0.000 2.056 20 L HA -0.137 4.201 4.340 -0.002 0.000 0.207 20 L C 2.508 179.370 176.870 -0.013 0.000 1.078 20 L CA 0.920 55.749 54.840 -0.018 0.000 0.749 20 L CB -0.526 41.519 42.059 -0.022 0.000 0.901 20 L HN 0.239 nan 8.230 nan 0.000 0.433 21 V N -0.160 119.747 119.914 -0.012 0.000 2.343 21 V HA -0.267 3.851 4.120 -0.002 0.000 0.247 21 V C 2.392 178.482 176.094 -0.008 0.000 1.051 21 V CA 1.688 63.982 62.300 -0.009 0.000 1.036 21 V CB -0.453 31.365 31.823 -0.008 0.000 0.654 21 V HN 0.454 nan 8.190 nan 0.000 0.451 22 E N 0.283 120.479 120.200 -0.008 0.000 2.085 22 E HA -0.210 4.138 4.350 -0.002 0.000 0.194 22 E C 1.923 178.520 176.600 -0.006 0.000 0.994 22 E CA 1.848 58.245 56.400 -0.006 0.000 0.801 22 E CB -0.230 29.466 29.700 -0.006 0.000 0.743 22 E HN 0.817 nan 8.360 nan 0.000 0.453 23 I N -3.217 117.348 120.570 -0.008 0.000 3.749 23 I HA 0.286 4.454 4.170 -0.002 0.000 0.314 23 I C 1.082 177.195 176.117 -0.007 0.000 1.267 23 I CA 0.569 61.865 61.300 -0.007 0.000 1.169 23 I CB 0.072 38.067 38.000 -0.009 0.000 1.009 23 I HN 0.109 nan 8.210 nan 0.000 0.444 24 G N 1.580 110.376 108.800 -0.007 0.000 2.159 24 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.227 24 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.227 24 G C 0.081 174.977 174.900 -0.007 0.000 0.986 24 G CA -0.306 44.791 45.100 -0.006 0.000 0.651 24 G HN 0.311 nan 8.290 nan 0.000 0.523 25 I N 2.060 122.625 120.570 -0.008 0.000 2.587 25 I HA 0.219 4.387 4.170 -0.002 0.000 0.284 25 I C 1.877 177.989 176.117 -0.008 0.000 1.134 25 I CA 1.279 62.573 61.300 -0.009 0.000 1.410 25 I CB 0.623 38.616 38.000 -0.012 0.000 1.392 25 I HN 0.135 nan 8.210 nan 0.000 0.545 26 G N 5.524 114.319 108.800 -0.007 0.000 2.494 26 G HA2 0.207 4.165 3.960 -0.002 0.000 0.216 26 G HA3 0.207 4.165 3.960 -0.002 0.000 0.216 26 G C 0.649 175.545 174.900 -0.007 0.000 1.140 26 G CA 0.551 45.647 45.100 -0.006 0.000 0.801 26 G HN 0.768 nan 8.290 nan 0.000 0.536 27 G N -0.569 108.226 108.800 -0.008 0.000 2.720 27 G HA2 0.601 4.559 3.960 -0.002 0.000 0.295 27 G HA3 0.601 4.559 3.960 -0.002 0.000 0.295 27 G C -0.962 173.932 174.900 -0.010 0.000 1.437 27 G CA -0.698 44.397 45.100 -0.008 0.000 0.886 27 G HN 0.561 nan 8.290 nan 0.000 0.509 28 M N -0.537 119.056 119.600 -0.011 0.000 2.520 28 M HA 0.743 5.222 4.480 -0.002 0.000 0.280 28 M C -1.429 174.863 176.300 -0.014 0.000 1.232 28 M CA -0.752 54.539 55.300 -0.014 0.000 0.892 28 M CB 2.236 34.825 32.600 -0.019 0.000 1.728 28 M HN 0.327 nan 8.290 nan 0.000 0.475 29 T N 1.891 116.436 114.554 -0.015 0.000 2.792 29 T HA 0.677 5.026 4.350 -0.002 0.000 0.280 29 T C -0.827 173.862 174.700 -0.019 0.000 0.990 29 T CA -0.556 61.535 62.100 -0.015 0.000 0.960 29 T CB 1.782 70.643 68.868 -0.011 0.000 0.939 29 T HN 0.516 nan 8.240 nan 0.000 0.439 30 V N 3.539 123.441 119.914 -0.019 0.000 2.555 30 V HA 0.684 4.802 4.120 -0.002 0.000 0.302 30 V C -0.052 176.029 176.094 -0.021 0.000 1.038 30 V CA -0.653 61.633 62.300 -0.024 0.000 0.887 30 V CB 2.140 33.949 31.823 -0.023 0.000 0.991 30 V HN 1.004 nan 8.190 nan 0.000 0.434 31 T N 3.256 117.795 114.554 -0.025 0.000 2.893 31 T HA 0.423 4.771 4.350 -0.002 0.000 0.293 31 T C -0.637 174.048 174.700 -0.026 0.000 1.027 31 T CA -0.687 61.399 62.100 -0.023 0.000 0.988 31 T CB 1.775 70.629 68.868 -0.023 0.000 1.043 31 T HN 0.680 nan 8.240 nan 0.000 0.461 32 E N 1.766 121.953 120.200 -0.022 0.000 2.259 32 E HA 0.488 4.837 4.350 -0.002 0.000 0.281 32 E C 0.112 176.694 176.600 -0.029 0.000 1.037 32 E CA -0.544 55.844 56.400 -0.020 0.000 0.854 32 E CB 0.975 30.667 29.700 -0.012 0.000 1.051 32 E HN 0.486 nan 8.360 nan 0.000 0.409 33 V N -0.054 119.841 119.914 -0.032 0.000 3.105 33 V HA 0.639 4.758 4.120 -0.002 0.000 0.311 33 V C -0.982 175.087 176.094 -0.041 0.000 1.287 33 V CA -1.053 61.218 62.300 -0.049 0.000 1.066 33 V CB 2.102 33.894 31.823 -0.052 0.000 1.105 33 V HN 0.514 nan 8.190 nan 0.000 0.462 34 K N -0.525 119.831 120.400 -0.072 0.000 2.477 34 K HA 0.886 5.205 4.320 -0.002 0.000 0.255 34 K C -0.381 176.225 176.600 0.011 0.000 0.952 34 K CA -0.162 56.112 56.287 -0.022 0.000 0.826 34 K CB 2.385 34.837 32.500 -0.081 0.000 1.331 34 K HN 1.376 nan 8.250 nan 0.000 0.437 35 G N 0.687 109.602 108.800 0.191 0.000 2.561 35 G HA2 0.721 4.680 3.960 -0.002 0.000 0.310 35 G HA3 0.721 4.680 3.960 -0.002 0.000 0.310 35 G C -1.882 173.239 174.900 0.368 0.000 1.292 35 G CA -0.649 44.578 45.100 0.213 0.000 0.811 35 G HN 0.542 nan 8.290 nan 0.000 0.482 55 F N 1.889 121.901 119.950 0.102 0.000 2.405 55 F HA 0.429 4.955 4.527 -0.003 0.000 0.355 55 F C 0.619 176.482 175.800 0.105 0.000 1.121 55 F CA -0.518 57.577 58.000 0.159 0.000 1.112 55 F CB 1.025 40.106 39.000 0.135 0.000 1.126 55 F HN 0.011 nan 8.300 nan 0.000 0.481 56 L N 5.919 127.330 121.223 0.313 0.000 2.334 56 L HA 0.482 4.820 4.340 -0.002 0.000 0.275 56 L C -2.164 174.798 176.870 0.153 0.000 1.036 56 L CA -2.284 52.669 54.840 0.189 0.000 0.807 56 L CB 1.606 43.758 42.059 0.154 0.000 1.231 56 L HN 0.327 nan 8.230 nan 0.000 0.438 57 P HA 0.159 nan 4.420 nan 0.000 0.271 57 P C -1.254 176.079 177.300 0.055 0.000 1.216 57 P CA -0.173 62.969 63.100 0.070 0.000 0.771 57 P CB 1.209 32.946 31.700 0.062 0.000 0.864 58 K N 1.496 121.910 120.400 0.024 0.000 2.439 58 K HA 0.655 4.973 4.320 -0.002 0.000 0.260 58 K C -0.955 175.630 176.600 -0.025 0.000 1.032 58 K CA -1.097 55.187 56.287 -0.005 0.000 0.882 58 K CB 1.862 34.354 32.500 -0.013 0.000 1.420 58 K HN 0.169 nan 8.250 nan 0.000 0.455 59 V N 1.148 121.032 119.914 -0.050 0.000 2.638 59 V HA 0.342 4.461 4.120 -0.002 0.000 0.306 59 V C -0.455 175.598 176.094 -0.068 0.000 1.052 59 V CA -0.941 61.328 62.300 -0.052 0.000 0.885 59 V CB 2.078 33.869 31.823 -0.053 0.000 0.999 59 V HN 0.612 nan 8.190 nan 0.000 0.424 60 K N 4.855 125.219 120.400 -0.059 0.000 2.183 60 K HA 0.709 5.027 4.320 -0.002 0.000 0.274 60 K C -1.339 175.225 176.600 -0.059 0.000 1.009 60 K CA -0.487 55.760 56.287 -0.067 0.000 0.888 60 K CB 1.165 33.636 32.500 -0.049 0.000 1.078 60 K HN 0.641 nan 8.250 nan 0.000 0.459 61 I N 3.422 123.950 120.570 -0.070 0.000 2.465 61 I HA 0.254 4.422 4.170 -0.002 0.000 0.291 61 I C -0.675 175.412 176.117 -0.050 0.000 1.014 61 I CA -0.681 60.586 61.300 -0.056 0.000 1.093 61 I CB 2.096 40.058 38.000 -0.062 0.000 1.267 61 I HN 0.624 nan 8.210 nan 0.000 0.431 62 E N 5.603 125.784 120.200 -0.032 0.000 2.210 62 E HA 0.637 4.986 4.350 -0.002 0.000 0.266 62 E C -1.282 175.307 176.600 -0.017 0.000 0.883 62 E CA -0.728 55.659 56.400 -0.021 0.000 0.761 62 E CB 3.019 32.713 29.700 -0.009 0.000 1.156 62 E HN 0.408 nan 8.360 nan 0.000 0.412 63 V N -0.660 119.245 119.914 -0.014 0.000 3.007 63 V HA 0.709 4.828 4.120 -0.002 0.000 0.311 63 V C -0.849 175.242 176.094 -0.005 0.000 1.120 63 V CA -0.857 61.436 62.300 -0.011 0.000 0.980 63 V CB 1.946 33.760 31.823 -0.015 0.000 1.033 63 V HN 0.379 nan 8.190 nan 0.000 0.429 64 V N 3.499 123.410 119.914 -0.004 0.000 2.487 64 V HA 0.817 4.935 4.120 -0.002 0.000 0.298 64 V C -0.047 176.046 176.094 -0.002 0.000 1.028 64 V CA 0.045 62.345 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 1.296 nan 8.190 nan 0.000 0.427 65 V N 2.671 122.585 119.914 -0.001 0.000 3.160 65 V HA 0.704 4.823 4.120 -0.002 0.000 0.310 65 V C -0.247 175.846 176.094 -0.000 0.000 1.181 65 V CA -1.422 60.877 62.300 -0.002 0.000 1.047 65 V CB 2.081 33.902 31.823 -0.003 0.000 1.068 65 V HN 0.768 nan 8.190 nan 0.000 0.441 66 R N 0.799 121.299 120.500 -0.001 0.000 2.694 66 R HA 0.192 4.530 4.340 -0.002 0.000 0.268 66 R C 0.510 176.810 176.300 0.000 0.000 1.061 66 R CA -0.025 56.075 56.100 -0.000 0.000 1.133 66 R CB 0.211 30.511 30.300 -0.001 0.000 1.020 66 R HN 0.822 nan 8.270 nan 0.000 0.475 67 D N 2.004 122.404 120.400 0.001 0.000 2.133 67 D HA -0.209 4.429 4.640 -0.002 0.000 0.195 67 D C 1.630 177.931 176.300 0.001 0.000 0.997 67 D CA 1.603 55.604 54.000 0.002 0.000 0.840 67 D CB -0.021 40.780 40.800 0.002 0.000 0.947 67 D HN 0.650 nan 8.370 nan 0.000 0.452 68 E N 0.461 120.661 120.200 0.000 0.000 2.409 68 E HA -0.152 4.197 4.350 -0.002 0.000 0.198 68 E C 0.348 176.948 176.600 -0.001 0.000 1.024 68 E CA 0.832 57.232 56.400 -0.000 0.000 0.861 68 E CB -0.047 29.653 29.700 -0.000 0.000 0.788 68 E HN 0.270 nan 8.360 nan 0.000 0.521 69 D N 0.634 121.033 120.400 -0.001 0.000 2.398 69 D HA 0.072 4.710 4.640 -0.002 0.000 0.210 69 D C 1.850 178.149 176.300 -0.003 0.000 1.094 69 D CA -0.004 53.994 54.000 -0.002 0.000 0.839 69 D CB 0.650 41.449 40.800 -0.003 0.000 0.963 69 D HN 0.019 nan 8.370 nan 0.000 0.506 70 V N 1.457 121.370 119.914 -0.001 0.000 2.255 70 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 70 V C 2.460 178.552 176.094 -0.002 0.000 1.051 70 V CA 1.581 63.880 62.300 -0.001 0.000 1.018 70 V CB -0.204 31.621 31.823 0.003 0.000 0.641 70 V HN 0.118 nan 8.190 nan 0.000 0.445 71 E N 0.110 120.309 120.200 -0.001 0.000 2.085 71 E HA -0.263 4.086 4.350 -0.002 0.000 0.194 71 E C 2.191 178.788 176.600 -0.005 0.000 0.994 71 E CA 1.561 57.960 56.400 -0.002 0.000 0.801 71 E CB -0.329 29.370 29.700 -0.001 0.000 0.743 71 E HN 0.486 nan 8.360 nan 0.000 0.453 72 K N 0.760 121.157 120.400 -0.005 0.000 2.097 72 K HA -0.087 4.231 4.320 -0.002 0.000 0.206 72 K C 2.028 178.622 176.600 -0.010 0.000 1.049 72 K CA 0.857 57.140 56.287 -0.007 0.000 0.933 72 K CB -0.336 32.160 32.500 -0.006 0.000 0.717 72 K HN -0.052 nan 8.250 nan 0.000 0.442 73 V N -0.237 119.670 119.914 -0.011 0.000 2.307 73 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 73 V C 2.234 178.316 176.094 -0.021 0.000 1.045 73 V CA 1.580 63.871 62.300 -0.016 0.000 1.024 73 V CB -0.265 31.549 31.823 -0.015 0.000 0.651 73 V HN 0.129 nan 8.190 nan 0.000 0.449 74 V N -0.059 119.844 119.914 -0.018 0.000 2.287 74 V HA -0.297 3.821 4.120 -0.002 0.000 0.248 74 V C 2.437 178.518 176.094 -0.022 0.000 1.053 74 V CA 2.245 64.532 62.300 -0.022 0.000 1.027 74 V CB -0.638 31.177 31.823 -0.013 0.000 0.646 74 V HN 0.615 nan 8.190 nan 0.000 0.447 75 E N -0.336 119.854 120.200 -0.016 0.000 2.085 75 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 75 E C 2.285 178.874 176.600 -0.018 0.000 0.994 75 E CA 1.853 58.245 56.400 -0.014 0.000 0.801 75 E CB -0.288 29.406 29.700 -0.010 0.000 0.743 75 E HN 0.587 nan 8.360 nan 0.000 0.453 76 T N 1.191 115.734 114.554 -0.019 0.000 2.746 76 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 76 T C 1.956 176.639 174.700 -0.029 0.000 1.039 76 T CA 0.903 62.991 62.100 -0.021 0.000 1.142 76 T CB -0.147 68.709 68.868 -0.019 0.000 0.866 76 T HN 0.116 nan 8.240 nan 0.000 0.444 77 I N 0.738 121.286 120.570 -0.036 0.000 2.202 77 I HA -0.141 4.028 4.170 -0.002 0.000 0.242 77 I C 2.480 178.566 176.117 -0.052 0.000 1.091 77 I CA 0.871 62.141 61.300 -0.050 0.000 1.368 77 I CB -0.512 37.451 38.000 -0.061 0.000 1.058 77 I HN 0.084 nan 8.210 nan 0.000 0.410 78 V N 1.177 121.065 119.914 -0.043 0.000 2.287 78 V HA -0.305 3.813 4.120 -0.002 0.000 0.248 78 V C 2.430 178.506 176.094 -0.031 0.000 1.053 78 V CA 1.943 64.221 62.300 -0.038 0.000 1.027 78 V CB -0.731 31.076 31.823 -0.027 0.000 0.646 78 V HN 0.402 nan 8.190 nan 0.000 0.447 79 K N -0.339 120.047 120.400 -0.024 0.000 2.097 79 K HA -0.131 4.187 4.320 -0.002 0.000 0.206 79 K C 2.132 178.721 176.600 -0.018 0.000 1.049 79 K CA 1.864 58.142 56.287 -0.016 0.000 0.933 79 K CB -0.365 32.128 32.500 -0.012 0.000 0.717 79 K HN 0.478 nan 8.250 nan 0.000 0.442 80 T N 0.347 114.884 114.554 -0.028 0.000 2.978 80 T HA 0.044 4.393 4.350 -0.002 0.000 0.262 80 T C 1.830 176.500 174.700 -0.051 0.000 1.063 80 T CA 0.948 63.029 62.100 -0.031 0.000 1.140 80 T CB 0.134 68.982 68.868 -0.033 0.000 0.886 80 T HN 0.251 nan 8.240 nan 0.000 0.470 81 A N 0.652 123.430 122.820 -0.069 0.000 2.147 81 A HA 0.230 4.549 4.320 -0.002 0.000 0.211 81 A C 1.222 178.750 177.584 -0.093 0.000 1.160 81 A CA -0.068 51.904 52.037 -0.109 0.000 0.781 81 A CB -0.219 18.709 19.000 -0.121 0.000 0.842 81 A HN 0.473 nan 8.150 nan 0.000 0.475 82 Q N 0.308 120.079 119.800 -0.049 0.000 2.392 82 Q HA 0.228 4.566 4.340 -0.002 0.000 0.262 82 Q C 0.970 176.974 176.000 0.006 0.000 1.003 82 Q CA 0.956 56.745 55.803 -0.023 0.000 0.888 82 Q CB 0.555 29.286 28.738 -0.012 0.000 1.260 82 Q HN 0.439 nan 8.270 nan 0.000 0.435 83 T N -1.036 113.535 114.554 0.028 0.000 2.992 83 T HA 0.322 4.670 4.350 -0.002 0.000 0.255 83 T C 1.047 175.778 174.700 0.052 0.000 0.938 83 T CA 0.497 62.639 62.100 0.069 0.000 0.895 83 T CB 0.494 69.444 68.868 0.136 0.000 1.221 83 T HN 0.933 nan 8.240 nan 0.000 0.512 84 G N 2.005 110.826 108.800 0.036 0.000 2.195 84 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.246 84 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.246 84 G C 0.168 175.088 174.900 0.033 0.000 0.984 84 G CA -0.179 44.938 45.100 0.029 0.000 0.633 84 G HN 0.650 nan 8.290 nan 0.000 0.525 85 R N 0.176 120.703 120.500 0.045 0.000 2.573 85 R HA 0.605 4.944 4.340 -0.002 0.000 0.272 85 R C 0.651 176.979 176.300 0.047 0.000 1.009 85 R CA -0.645 55.484 56.100 0.048 0.000 1.059 85 R CB 0.968 31.307 30.300 0.065 0.000 1.112 85 R HN 0.146 nan 8.270 nan 0.000 0.517 86 V N 0.985 120.926 119.914 0.046 0.000 2.763 86 V HA 0.172 4.290 4.120 -0.002 0.000 0.306 86 V C 1.497 177.626 176.094 0.058 0.000 1.059 86 V CA 1.543 63.872 62.300 0.048 0.000 1.138 86 V CB 0.784 32.636 31.823 0.048 0.000 0.940 86 V HN 1.078 nan 8.190 nan 0.000 0.489 87 G N 3.292 112.126 108.800 0.055 0.000 2.157 87 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.239 87 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.239 87 G C 0.427 175.343 174.900 0.027 0.000 0.982 87 G CA 0.261 45.395 45.100 0.058 0.000 0.650 87 G HN 0.722 nan 8.290 nan 0.000 0.527 88 D N 0.701 121.108 120.400 0.012 0.000 2.265 88 D HA 0.336 4.975 4.640 -0.002 0.000 0.208 88 D C 1.852 178.119 176.300 -0.055 0.000 0.977 88 D CA 2.606 56.592 54.000 -0.023 0.000 0.871 88 D CB -0.148 40.640 40.800 -0.019 0.000 0.925 88 D HN 1.755 nan 8.370 nan 0.000 0.485 89 G N -0.702 108.072 108.800 -0.043 0.000 2.549 89 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.404 89 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.404 89 G C -0.827 174.010 174.900 -0.103 0.000 1.292 89 G CA -0.595 44.457 45.100 -0.081 0.000 0.935 89 G HN 0.167 nan 8.290 nan 0.000 0.512 90 K N -1.150 119.134 120.400 -0.193 0.000 2.495 90 K HA 0.756 5.074 4.320 -0.002 0.000 0.268 90 K C -0.925 175.414 176.600 -0.435 0.000 1.008 90 K CA -0.925 55.214 56.287 -0.246 0.000 0.882 90 K CB 2.439 34.827 32.500 -0.187 0.000 1.443 90 K HN 0.504 nan 8.250 nan 0.000 0.447 91 I N 1.747 122.099 120.570 -0.363 0.000 2.533 91 I HA 0.389 4.558 4.170 -0.002 0.000 0.290 91 I C -1.294 174.711 176.117 -0.187 0.000 1.056 91 I CA -0.818 60.278 61.300 -0.339 0.000 1.057 91 I CB 1.123 39.038 38.000 -0.141 0.000 1.240 91 I HN 0.323 nan 8.210 nan 0.000 0.423 92 F N 5.963 125.900 119.950 -0.022 0.000 2.469 92 F HA 0.541 5.067 4.527 -0.002 0.000 0.332 92 F C -0.078 175.712 175.800 -0.017 0.000 1.103 92 F CA -1.201 56.787 58.000 -0.020 0.000 0.979 92 F CB 1.351 40.337 39.000 -0.022 0.000 1.137 92 F HN 0.066 nan 8.300 nan 0.000 0.463 93 I N 4.927 125.602 120.570 0.174 0.000 2.330 93 I HA 0.406 4.575 4.170 -0.002 0.000 0.289 93 I C -0.285 175.876 176.117 0.073 0.000 1.001 93 I CA -0.683 60.671 61.300 0.089 0.000 1.193 93 I CB 1.066 39.099 38.000 0.055 0.000 1.345 93 I HN 0.482 nan 8.210 nan 0.000 0.461 94 I N 8.215 128.820 120.570 0.059 0.000 2.465 94 I HA 0.356 4.524 4.170 -0.002 0.000 0.291 94 I C -2.197 173.933 176.117 0.020 0.000 1.014 94 I CA -1.920 59.401 61.300 0.035 0.000 1.093 94 I CB 2.726 40.751 38.000 0.042 0.000 1.267 94 I HN 0.301 nan 8.210 nan 0.000 0.431 95 P HA 0.105 nan 4.420 nan 0.000 0.271 95 P C -0.872 176.431 177.300 0.005 0.000 1.216 95 P CA -0.079 63.025 63.100 0.006 0.000 0.776 95 P CB 1.442 33.143 31.700 0.002 0.000 0.881 96 V N 3.763 123.680 119.914 0.005 0.000 2.444 96 V HA 0.140 4.259 4.120 -0.002 0.000 0.294 96 V C 1.272 177.367 176.094 0.001 0.000 1.022 96 V CA -0.174 62.128 62.300 0.003 0.000 0.850 96 V CB 1.379 33.205 31.823 0.004 0.000 0.992 96 V HN 0.534 nan 8.190 nan 0.000 0.426 97 E N 2.137 122.337 120.200 0.000 0.000 2.299 97 E HA 0.065 4.414 4.350 -0.002 0.000 0.193 97 E C -0.108 176.492 176.600 -0.001 0.000 0.998 97 E CA 0.552 56.952 56.400 -0.001 0.000 0.851 97 E CB 0.421 30.120 29.700 -0.001 0.000 0.795 97 E HN 0.720 nan 8.360 nan 0.000 0.492 98 D N -1.412 118.987 120.400 -0.000 0.000 2.728 98 D HA 0.197 4.835 4.640 -0.002 0.000 0.249 98 D C -1.815 174.484 176.300 -0.000 0.000 1.225 98 D CA -0.451 53.549 54.000 -0.001 0.000 0.748 98 D CB 1.988 42.787 40.800 -0.001 0.000 1.326 98 D HN -0.236 nan 8.370 nan 0.000 0.426 99 V N 1.887 121.801 119.914 -0.001 0.000 2.709 99 V HA 0.671 4.789 4.120 -0.002 0.000 0.308 99 V C -0.474 175.620 176.094 -0.001 0.000 1.062 99 V CA -0.616 61.684 62.300 -0.001 0.000 0.901 99 V CB 1.754 33.577 31.823 -0.001 0.000 1.003 99 V HN 0.444 nan 8.190 nan 0.000 0.425 100 I N 3.451 124.020 120.570 -0.001 0.000 2.498 100 I HA 0.518 4.687 4.170 -0.002 0.000 0.290 100 I C 0.004 176.119 176.117 -0.002 0.000 1.032 100 I CA -0.409 60.890 61.300 -0.002 0.000 1.073 100 I CB 1.882 39.881 38.000 -0.002 0.000 1.251 100 I HN 0.493 nan 8.210 nan 0.000 0.426 101 R N 5.666 126.165 120.500 -0.002 0.000 2.216 101 R HA 0.429 4.767 4.340 -0.002 0.000 0.332 101 R C 0.777 177.075 176.300 -0.002 0.000 1.056 101 R CA -0.207 55.891 56.100 -0.002 0.000 0.901 101 R CB 0.537 30.836 30.300 -0.002 0.000 1.039 101 R HN 0.737 nan 8.270 nan 0.000 0.456 102 I N 3.586 124.155 120.570 -0.002 0.000 2.264 102 I HA -0.315 3.854 4.170 -0.002 0.000 0.248 102 I C 2.509 178.624 176.117 -0.002 0.000 1.111 102 I CA 1.276 62.575 61.300 -0.002 0.000 1.382 102 I CB -0.266 37.732 38.000 -0.002 0.000 1.060 102 I HN 0.685 nan 8.210 nan 0.000 0.418 103 R N 0.731 121.229 120.500 -0.002 0.000 2.105 103 R HA -0.187 4.151 4.340 -0.002 0.000 0.239 103 R C 2.088 178.387 176.300 -0.002 0.000 1.135 103 R CA 2.205 58.303 56.100 -0.002 0.000 0.967 103 R CB -0.087 30.212 30.300 -0.002 0.000 0.861 103 R HN 0.525 nan 8.270 nan 0.000 0.442 104 T N -5.752 108.801 114.554 -0.002 0.000 2.959 104 T HA 0.270 4.619 4.350 -0.002 0.000 0.254 104 T C 1.196 175.896 174.700 -0.001 0.000 1.003 104 T CA 0.440 62.539 62.100 -0.002 0.000 0.950 104 T CB 1.076 69.943 68.868 -0.002 0.000 1.090 104 T HN 0.351 nan 8.240 nan 0.000 0.503 105 G N 1.584 110.383 108.800 -0.002 0.000 2.176 105 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.253 105 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.253 105 G C -0.194 174.705 174.900 -0.001 0.000 0.979 105 G CA 0.118 45.217 45.100 -0.001 0.000 0.641 105 G HN 0.682 nan 8.290 nan 0.000 0.530 106 E N 0.394 120.593 120.200 -0.001 0.000 2.404 106 E HA 0.505 4.853 4.350 -0.002 0.000 0.261 106 E C 0.928 177.527 176.600 -0.001 0.000 1.074 106 E CA 0.191 56.590 56.400 -0.001 0.000 0.917 106 E CB 0.516 30.215 29.700 -0.001 0.000 0.965 106 E HN 0.471 nan 8.360 nan 0.000 0.433 107 R N 0.566 121.065 120.500 -0.001 0.000 2.930 107 R HA 0.536 4.875 4.340 -0.002 0.000 0.257 107 R C 0.468 176.767 176.300 -0.001 0.000 1.107 107 R CA -0.404 55.696 56.100 -0.001 0.000 0.999 107 R CB 1.354 31.653 30.300 -0.001 0.000 1.209 107 R HN 0.746 nan 8.270 nan 0.000 0.486 108 G N 1.228 110.027 108.800 -0.001 0.000 2.614 108 G HA2 -0.407 3.551 3.960 -0.002 0.000 0.303 108 G HA3 -0.407 3.551 3.960 -0.002 0.000 0.303 108 G C 0.585 175.484 174.900 -0.001 0.000 1.270 108 G CA 0.877 45.976 45.100 -0.001 0.000 0.988 108 G HN 0.641 nan 8.290 nan 0.000 0.551 109 E N 0.347 120.547 120.200 -0.001 0.000 2.219 109 E HA -0.084 4.265 4.350 -0.002 0.000 0.198 109 E C 2.660 179.259 176.600 -0.001 0.000 0.998 109 E CA 1.850 58.249 56.400 -0.001 0.000 0.818 109 E CB -0.094 29.606 29.700 -0.001 0.000 0.741 109 E HN 0.485 nan 8.360 nan 0.000 0.477 110 Q N -0.780 119.019 119.800 -0.001 0.000 2.378 110 Q HA 0.123 4.462 4.340 -0.002 0.000 0.205 110 Q C 1.645 177.644 176.000 -0.002 0.000 0.954 110 Q CA 1.130 56.932 55.803 -0.001 0.000 0.901 110 Q CB 0.147 28.884 28.738 -0.001 0.000 0.981 110 Q HN 0.321 nan 8.270 nan 0.000 0.483 111 A N -0.170 122.649 122.820 -0.002 0.000 2.220 111 A HA 0.201 4.519 4.320 -0.002 0.000 0.211 111 A C 1.208 178.791 177.584 -0.002 0.000 1.176 111 A CA -0.165 51.871 52.037 -0.002 0.000 0.834 111 A CB 0.182 19.181 19.000 -0.002 0.000 0.868 111 A HN 0.162 nan 8.150 nan 0.000 0.488 112 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 61.298 61.300 -0.003 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