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 2gbk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTQ VRELVGGKTI TLEVEPSDTI ENVKAKIQDK EGIPPDQQRL DATA SEQUENCE IFAGKQLEDG RTLSDYNIQK ESTLHLVLRL RG 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 0.000 176.230 176.300 -0.116 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 Q N 5.953 125.655 119.800 -0.163 0.000 2.282 2 Q HA 0.831 5.506 4.340 0.558 0.000 0.260 2 Q C -1.086 174.678 176.000 -0.395 0.000 0.964 2 Q CA -0.889 54.753 55.803 -0.270 0.000 0.880 2 Q CB 2.390 30.947 28.738 -0.303 0.000 1.286 2 Q HN 0.801 nan 8.270 nan 0.000 0.445 3 I N -1.633 118.680 120.570 -0.429 0.000 2.892 3 I HA 0.651 5.156 4.170 0.558 0.000 0.306 3 I C -1.340 174.457 176.117 -0.534 0.000 1.078 3 I CA -1.434 59.603 61.300 -0.439 0.000 1.032 3 I CB 1.650 39.526 38.000 -0.207 0.000 1.229 3 I HN 0.490 nan 8.210 nan 0.000 0.435 4 F N 2.882 122.815 119.950 -0.027 0.000 2.450 4 F HA 0.731 5.575 4.527 0.528 0.000 0.332 4 F C -0.085 175.681 175.800 -0.056 0.000 1.093 4 F CA -0.915 57.063 58.000 -0.037 0.000 1.003 4 F CB 2.022 41.002 39.000 -0.034 0.000 1.151 4 F HN 0.119 nan 8.300 nan 0.000 0.474 5 V N 2.864 122.849 119.914 0.118 0.000 2.577 5 V HA 0.554 5.009 4.120 0.558 0.000 0.303 5 V C -0.682 175.408 176.094 -0.006 0.000 1.042 5 V CA -1.014 61.299 62.300 0.022 0.000 0.872 5 V CB 1.851 33.679 31.823 0.009 0.000 0.998 5 V HN 0.821 nan 8.190 nan 0.000 0.423 6 K N 1.433 121.782 120.400 -0.086 0.000 2.533 6 K HA 0.748 5.403 4.320 0.558 0.000 0.272 6 K C -0.351 176.232 176.600 -0.029 0.000 0.985 6 K CA -0.760 55.485 56.287 -0.071 0.000 0.876 6 K CB 2.130 34.568 32.500 -0.103 0.000 1.452 6 K HN 0.585 nan 8.250 nan 0.000 0.439 7 T N -0.782 113.793 114.554 0.034 0.000 2.754 7 T HA 0.311 4.996 4.350 0.558 0.000 0.286 7 T C 0.758 175.568 174.700 0.184 0.000 0.997 7 T CA -0.903 61.252 62.100 0.091 0.000 0.982 7 T CB 0.293 69.195 68.868 0.055 0.000 1.027 7 T HN 0.444 nan 8.240 nan 0.000 0.529 8 L N 1.207 122.525 121.223 0.160 0.000 2.483 8 L HA 0.114 4.789 4.340 0.558 0.000 0.275 8 L C 2.109 179.031 176.870 0.087 0.000 1.220 8 L CA -0.452 54.465 54.840 0.128 0.000 0.833 8 L CB 0.027 42.106 42.059 0.033 0.000 1.102 8 L HN 0.886 nan 8.230 nan 0.000 0.490 9 T N -0.108 114.485 114.554 0.065 0.000 2.665 9 T HA -0.209 4.476 4.350 0.558 0.000 0.268 9 T C 1.776 176.490 174.700 0.023 0.000 1.035 9 T CA 1.784 63.910 62.100 0.043 0.000 1.151 9 T CB -0.187 68.696 68.868 0.025 0.000 0.862 9 T HN 0.764 nan 8.240 nan 0.000 0.438 10 Q N 1.278 121.085 119.800 0.011 0.000 2.170 10 Q HA -0.063 4.612 4.340 0.558 0.000 0.203 10 Q C 2.315 178.322 176.000 0.010 0.000 0.976 10 Q CA 1.259 57.066 55.803 0.006 0.000 0.858 10 Q CB -1.097 27.640 28.738 -0.002 0.000 0.907 10 Q HN 0.445 nan 8.270 nan 0.000 0.433 11 V N 1.613 121.537 119.914 0.017 0.000 2.307 11 V HA -0.193 4.262 4.120 0.558 0.000 0.245 11 V C 2.670 178.775 176.094 0.018 0.000 1.045 11 V CA 2.031 64.341 62.300 0.018 0.000 1.024 11 V CB -0.626 31.213 31.823 0.025 0.000 0.651 11 V HN 0.309 nan 8.190 nan 0.000 0.449 12 R N -0.294 120.220 120.500 0.023 0.000 2.096 12 R HA -0.202 4.473 4.340 0.558 0.000 0.235 12 R C 2.369 178.676 176.300 0.011 0.000 1.127 12 R CA 1.604 57.715 56.100 0.018 0.000 0.968 12 R CB -0.231 30.081 30.300 0.022 0.000 0.861 12 R HN 0.486 nan 8.270 nan 0.000 0.440 13 E N 0.611 120.817 120.200 0.011 0.000 2.118 13 E HA -0.192 4.493 4.350 0.558 0.000 0.195 13 E C 1.614 178.217 176.600 0.005 0.000 0.992 13 E CA 0.990 57.393 56.400 0.006 0.000 0.804 13 E CB -0.054 29.649 29.700 0.004 0.000 0.741 13 E HN 0.111 nan 8.360 nan 0.000 0.458 14 L N -0.568 120.658 121.223 0.005 0.000 2.071 14 L HA 0.013 4.688 4.340 0.558 0.000 0.201 14 L C 2.131 179.004 176.870 0.005 0.000 1.076 14 L CA 1.775 56.618 54.840 0.004 0.000 0.755 14 L CB -0.329 41.732 42.059 0.004 0.000 0.915 14 L HN 0.203 nan 8.230 nan 0.000 0.445 15 V N -2.932 116.985 119.914 0.006 0.000 3.643 15 V HA 0.636 5.091 4.120 0.558 0.000 0.280 15 V C 1.104 177.202 176.094 0.006 0.000 1.351 15 V CA 0.253 62.557 62.300 0.006 0.000 1.073 15 V CB -0.755 31.072 31.823 0.007 0.000 0.863 15 V HN 0.685 nan 8.190 nan 0.000 0.436 16 G N 0.255 109.059 108.800 0.007 0.000 2.562 16 G HA2 0.333 4.628 3.960 0.558 0.000 0.250 16 G HA3 0.333 4.628 3.960 0.558 0.000 0.250 16 G C 0.624 175.529 174.900 0.008 0.000 1.269 16 G CA -0.025 45.079 45.100 0.006 0.000 0.919 16 G HN 2.559 nan 8.290 nan 0.000 0.574 17 G N -2.059 106.744 108.800 0.006 0.000 2.423 17 G HA2 0.484 4.779 3.960 0.558 0.000 0.684 17 G HA3 0.484 4.779 3.960 0.558 0.000 0.684 17 G C -0.688 174.216 174.900 0.005 0.000 1.309 17 G CA 0.405 45.510 45.100 0.007 0.000 0.950 17 G HN 1.172 nan 8.290 nan 0.000 0.587 18 K N -0.617 119.787 120.400 0.007 0.000 2.238 18 K HA 0.745 5.400 4.320 0.558 0.000 0.239 18 K C -0.180 176.426 176.600 0.009 0.000 0.987 18 K CA -0.679 55.612 56.287 0.007 0.000 0.857 18 K CB 1.749 34.256 32.500 0.012 0.000 1.154 18 K HN 0.447 nan 8.250 nan 0.000 0.439 19 T N 1.753 116.313 114.554 0.010 0.000 2.771 19 T HA 0.326 5.011 4.350 0.558 0.000 0.291 19 T C -0.201 174.541 174.700 0.070 0.000 0.954 19 T CA -0.433 61.683 62.100 0.027 0.000 1.045 19 T CB 0.152 69.019 68.868 -0.003 0.000 0.917 19 T HN 0.185 nan 8.240 nan 0.000 0.484 20 I N 3.301 123.915 120.570 0.074 0.000 2.396 20 I HA 0.259 4.764 4.170 0.558 0.000 0.292 20 I C 0.827 177.004 176.117 0.099 0.000 0.999 20 I CA -0.049 61.292 61.300 0.069 0.000 1.310 20 I CB 1.515 39.534 38.000 0.031 0.000 1.404 20 I HN 0.540 nan 8.210 nan 0.000 0.496 21 T N 7.126 121.722 114.554 0.069 0.000 2.767 21 T HA 0.622 5.307 4.350 0.558 0.000 0.284 21 T C -0.213 174.445 174.700 -0.071 0.000 0.973 21 T CA -0.488 61.601 62.100 -0.018 0.000 0.996 21 T CB 0.460 69.330 68.868 0.003 0.000 0.927 21 T HN 0.233 nan 8.240 nan 0.000 0.456 22 L N 3.058 124.203 121.223 -0.130 0.000 2.341 22 L HA 0.439 5.114 4.340 0.558 0.000 0.278 22 L C 0.322 177.117 176.870 -0.125 0.000 1.005 22 L CA -0.870 53.909 54.840 -0.102 0.000 0.818 22 L CB 1.830 43.838 42.059 -0.086 0.000 1.259 22 L HN 0.596 nan 8.230 nan 0.000 0.418 23 E N 3.208 123.355 120.200 -0.088 0.000 2.129 23 E HA 0.333 5.018 4.350 0.558 0.000 0.283 23 E C -0.540 176.017 176.600 -0.072 0.000 1.080 23 E CA -0.266 56.085 56.400 -0.082 0.000 0.867 23 E CB 1.281 30.946 29.700 -0.058 0.000 1.056 23 E HN 0.392 nan 8.360 nan 0.000 0.404 24 V N -0.118 119.748 119.914 -0.080 0.000 3.155 24 V HA 0.574 5.029 4.120 0.558 0.000 0.313 24 V C -0.492 175.567 176.094 -0.059 0.000 1.162 24 V CA -1.017 61.242 62.300 -0.068 0.000 1.048 24 V CB 2.396 34.172 31.823 -0.079 0.000 1.092 24 V HN 0.376 nan 8.190 nan 0.000 0.447 25 E N 0.689 120.860 120.200 -0.048 0.000 2.277 25 E HA 0.472 5.157 4.350 0.558 0.000 0.266 25 E C -2.306 174.269 176.600 -0.041 0.000 0.901 25 E CA -1.989 54.386 56.400 -0.041 0.000 0.782 25 E CB 2.211 31.892 29.700 -0.031 0.000 1.228 25 E HN 0.489 nan 8.360 nan 0.000 0.424 26 P HA -0.163 nan 4.420 nan 0.000 0.217 26 P C 1.100 178.383 177.300 -0.029 0.000 1.148 26 P CA 1.469 64.548 63.100 -0.035 0.000 0.828 26 P CB 0.239 31.921 31.700 -0.029 0.000 0.783 27 S N -2.820 112.866 115.700 -0.025 0.000 2.593 27 S HA 0.033 4.838 4.470 0.558 0.000 0.217 27 S C 0.542 175.132 174.600 -0.017 0.000 0.966 27 S CA -0.215 57.973 58.200 -0.020 0.000 0.914 27 S CB -0.867 62.322 63.200 -0.018 0.000 0.776 27 S HN -0.001 nan 8.310 nan 0.000 0.523 28 D N 3.981 124.370 120.400 -0.019 0.000 2.458 28 D HA 0.215 5.191 4.640 0.558 0.000 0.243 28 D C 0.797 177.095 176.300 -0.004 0.000 1.146 28 D CA 0.524 54.515 54.000 -0.015 0.000 0.877 28 D CB 1.170 41.956 40.800 -0.024 0.000 1.176 28 D HN 0.494 nan 8.370 nan 0.000 0.461 29 T N -0.460 114.096 114.554 0.003 0.000 2.766 29 T HA 0.129 4.814 4.350 0.558 0.000 0.295 29 T C 1.741 176.455 174.700 0.023 0.000 1.024 29 T CA -0.834 61.277 62.100 0.019 0.000 1.018 29 T CB 0.729 69.606 68.868 0.016 0.000 1.002 29 T HN 0.140 nan 8.240 nan 0.000 0.532 30 I N 1.415 122.012 120.570 0.046 0.000 2.394 30 I HA -0.106 4.399 4.170 0.558 0.000 0.251 30 I C 2.658 178.783 176.117 0.015 0.000 1.136 30 I CA 1.608 62.928 61.300 0.033 0.000 1.425 30 I CB -1.422 36.611 38.000 0.054 0.000 1.079 30 I HN 0.931 nan 8.210 nan 0.000 0.425 31 E N 0.982 121.193 120.200 0.018 0.000 2.150 31 E HA -0.218 4.467 4.350 0.558 0.000 0.193 31 E C 1.632 178.234 176.600 0.003 0.000 0.985 31 E CA 1.430 57.836 56.400 0.010 0.000 0.814 31 E CB -0.613 29.094 29.700 0.012 0.000 0.752 31 E HN 0.574 nan 8.360 nan 0.000 0.466 32 N N 0.825 119.525 118.700 0.001 0.000 2.084 32 N HA -0.140 4.935 4.740 0.558 0.000 0.190 32 N C 1.943 177.447 175.510 -0.011 0.000 1.030 32 N CA 1.480 54.527 53.050 -0.006 0.000 0.849 32 N CB -0.021 38.461 38.487 -0.008 0.000 1.012 32 N HN -0.000 nan 8.380 nan 0.000 0.423 33 V N 1.681 121.587 119.914 -0.013 0.000 2.343 33 V HA -0.220 4.235 4.120 0.558 0.000 0.247 33 V C 2.009 178.094 176.094 -0.016 0.000 1.051 33 V CA 1.625 63.912 62.300 -0.021 0.000 1.036 33 V CB -0.420 31.386 31.823 -0.029 0.000 0.654 33 V HN 0.272 nan 8.190 nan 0.000 0.451 34 K N 0.373 120.767 120.400 -0.009 0.000 2.147 34 K HA -0.085 4.570 4.320 0.558 0.000 0.205 34 K C 2.286 178.883 176.600 -0.005 0.000 1.049 34 K CA 1.372 57.656 56.287 -0.005 0.000 0.936 34 K CB -0.391 32.109 32.500 -0.001 0.000 0.722 34 K HN 0.480 nan 8.250 nan 0.000 0.446 35 A N 1.813 124.630 122.820 -0.005 0.000 1.930 35 A HA -0.175 4.480 4.320 0.558 0.000 0.217 35 A C 1.835 179.415 177.584 -0.008 0.000 1.175 35 A CA 1.391 53.425 52.037 -0.005 0.000 0.627 35 A CB -0.215 18.782 19.000 -0.005 0.000 0.815 35 A HN 0.175 nan 8.150 nan 0.000 0.443 36 K N -0.442 119.951 120.400 -0.012 0.000 2.097 36 K HA -0.016 4.639 4.320 0.558 0.000 0.205 36 K C 1.732 178.325 176.600 -0.012 0.000 1.050 36 K CA 1.398 57.676 56.287 -0.015 0.000 0.938 36 K CB -0.325 32.161 32.500 -0.023 0.000 0.718 36 K HN 0.531 nan 8.250 nan 0.000 0.442 37 I N 1.145 121.709 120.570 -0.011 0.000 2.226 37 I HA -0.302 4.203 4.170 0.558 0.000 0.245 37 I C 2.807 178.922 176.117 -0.003 0.000 1.100 37 I CA 1.208 62.504 61.300 -0.006 0.000 1.374 37 I CB -0.234 37.764 38.000 -0.004 0.000 1.057 37 I HN 0.276 nan 8.210 nan 0.000 0.413 38 Q N 0.800 120.598 119.800 -0.003 0.000 2.061 38 Q HA -0.308 4.367 4.340 0.558 0.000 0.204 38 Q C 1.878 177.877 176.000 -0.002 0.000 0.984 38 Q CA 2.268 58.070 55.803 -0.001 0.000 0.846 38 Q CB -0.086 28.651 28.738 -0.001 0.000 0.902 38 Q HN 0.385 nan 8.270 nan 0.000 0.421 39 D N -0.085 120.313 120.400 -0.004 0.000 2.144 39 D HA -0.170 4.805 4.640 0.558 0.000 0.199 39 D C 1.733 178.031 176.300 -0.003 0.000 0.984 39 D CA 1.271 55.268 54.000 -0.004 0.000 0.834 39 D CB 0.098 40.894 40.800 -0.006 0.000 0.955 39 D HN 0.078 nan 8.370 nan 0.000 0.465 40 K N -0.168 120.230 120.400 -0.004 0.000 2.021 40 K HA 0.030 4.685 4.320 0.558 0.000 0.205 40 K C 1.725 178.326 176.600 0.001 0.000 1.047 40 K CA 1.061 57.347 56.287 -0.002 0.000 0.943 40 K CB 0.225 32.723 32.500 -0.002 0.000 0.725 40 K HN -0.052 nan 8.250 nan 0.000 0.439 41 E N -1.557 118.644 120.200 0.001 0.000 2.473 41 E HA 0.154 4.839 4.350 0.558 0.000 0.204 41 E C 0.741 177.342 176.600 0.003 0.000 0.994 41 E CA 0.684 57.086 56.400 0.003 0.000 0.945 41 E CB 1.227 30.930 29.700 0.005 0.000 0.990 41 E HN 0.496 nan 8.360 nan 0.000 0.493 42 G N 2.111 110.913 108.800 0.002 0.000 2.184 42 G HA2 -0.296 3.999 3.960 0.558 0.000 0.264 42 G HA3 -0.296 3.999 3.960 0.558 0.000 0.264 42 G C 0.389 175.290 174.900 0.003 0.000 0.975 42 G CA 0.334 45.435 45.100 0.002 0.000 0.642 42 G HN 0.258 nan 8.290 nan 0.000 0.536 43 I N 2.432 123.004 120.570 0.003 0.000 2.396 43 I HA 0.258 4.763 4.170 0.558 0.000 0.289 43 I C -1.804 174.315 176.117 0.004 0.000 1.056 43 I CA -2.108 59.195 61.300 0.004 0.000 1.365 43 I CB 0.979 38.982 38.000 0.006 0.000 1.407 43 I HN -0.135 nan 8.210 nan 0.000 0.509 44 P HA 0.055 nan 4.420 nan 0.000 0.264 44 P C -2.072 175.230 177.300 0.004 0.000 1.193 44 P CA -1.002 62.101 63.100 0.004 0.000 0.763 44 P CB 0.141 31.843 31.700 0.004 0.000 0.810 45 P HA -0.191 nan 4.420 nan 0.000 0.218 45 P C 1.145 178.449 177.300 0.006 0.000 1.148 45 P CA 1.256 64.358 63.100 0.004 0.000 0.822 45 P CB 0.015 31.718 31.700 0.004 0.000 0.784 46 D N -0.746 119.657 120.400 0.006 0.000 2.182 46 D HA -0.175 4.800 4.640 0.558 0.000 0.201 46 D C 1.524 177.829 176.300 0.007 0.000 0.986 46 D CA 1.154 55.158 54.000 0.007 0.000 0.847 46 D CB -0.195 40.609 40.800 0.006 0.000 0.942 46 D HN 0.089 nan 8.370 nan 0.000 0.467 47 Q N -0.185 119.619 119.800 0.007 0.000 2.360 47 Q HA 0.143 4.818 4.340 0.558 0.000 0.202 47 Q C 0.074 176.079 176.000 0.009 0.000 0.915 47 Q CA 0.136 55.943 55.803 0.007 0.000 0.943 47 Q CB 0.338 29.080 28.738 0.007 0.000 1.064 47 Q HN 0.495 nan 8.270 nan 0.000 0.511 48 Q N 0.956 120.761 119.800 0.008 0.000 2.235 48 Q HA 0.417 5.092 4.340 0.558 0.000 0.250 48 Q C -0.353 175.653 176.000 0.010 0.000 0.909 48 Q CA -0.360 55.449 55.803 0.010 0.000 0.910 48 Q CB 1.269 30.012 28.738 0.008 0.000 1.223 48 Q HN -0.171 nan 8.270 nan 0.000 0.432 49 R N 2.131 122.639 120.500 0.012 0.000 2.574 49 R HA 0.504 5.179 4.340 0.558 0.000 0.288 49 R C -1.191 175.117 176.300 0.014 0.000 1.004 49 R CA -0.563 55.542 56.100 0.010 0.000 0.895 49 R CB 1.228 31.534 30.300 0.010 0.000 1.191 49 R HN 0.601 nan 8.270 nan 0.000 0.444 50 L N 3.925 125.150 121.223 0.003 0.000 2.322 50 L HA 0.577 5.252 4.340 0.558 0.000 0.279 50 L C -0.164 176.710 176.870 0.007 0.000 1.036 50 L CA -0.893 53.952 54.840 0.009 0.000 0.807 50 L CB 1.296 43.344 42.059 -0.017 0.000 1.226 50 L HN 0.302 nan 8.230 nan 0.000 0.433 51 I N 2.642 123.250 120.570 0.063 0.000 2.498 51 I HA 0.392 4.897 4.170 0.558 0.000 0.290 51 I C -0.924 175.304 176.117 0.184 0.000 1.032 51 I CA -0.442 60.903 61.300 0.075 0.000 1.073 51 I CB 1.719 39.756 38.000 0.062 0.000 1.251 51 I HN 0.347 nan 8.210 nan 0.000 0.426 52 F N 5.085 125.005 119.950 -0.051 0.000 2.539 52 F HA 0.675 5.287 4.527 0.141 0.000 0.318 52 F C 0.739 176.538 175.800 -0.002 0.000 1.135 52 F CA -0.485 57.506 58.000 -0.014 0.000 0.915 52 F CB 1.804 40.764 39.000 -0.067 0.000 1.176 52 F HN 0.754 nan 8.300 nan 0.000 0.440 53 A N 3.824 126.305 122.820 -0.564 0.000 2.783 53 A HA 0.110 4.765 4.320 0.558 0.000 0.292 53 A C 1.707 179.175 177.584 -0.194 0.000 1.495 53 A CA 1.602 53.369 52.037 -0.450 0.000 0.787 53 A CB -2.129 16.531 19.000 -0.567 0.000 1.017 53 A HN 2.669 nan 8.150 nan 0.000 0.516 54 G N -1.690 107.031 108.800 -0.132 0.000 2.241 54 G HA2 -0.246 4.049 3.960 0.558 0.000 0.244 54 G HA3 -0.246 4.049 3.960 0.558 0.000 0.244 54 G C 0.085 174.957 174.900 -0.046 0.000 0.998 54 G CA 1.245 46.293 45.100 -0.087 0.000 0.621 54 G HN 2.086 nan 8.290 nan 0.000 0.519 55 K N 0.560 120.944 120.400 -0.027 0.000 2.123 55 K HA 0.706 5.361 4.320 0.558 0.000 0.259 55 K C -0.033 176.559 176.600 -0.014 0.000 0.960 55 K CA -0.869 55.419 56.287 0.001 0.000 0.872 55 K CB 1.828 34.352 32.500 0.040 0.000 1.079 55 K HN 0.226 nan 8.250 nan 0.000 0.440 56 Q N 2.876 122.670 119.800 -0.010 0.000 2.314 56 Q HA 0.180 4.855 4.340 0.558 0.000 0.258 56 Q C -1.008 174.946 176.000 -0.075 0.000 0.954 56 Q CA -0.463 55.324 55.803 -0.027 0.000 0.890 56 Q CB 0.658 29.396 28.738 -0.000 0.000 1.210 56 Q HN 0.584 nan 8.270 nan 0.000 0.410 57 L N 3.795 124.925 121.223 -0.154 0.000 2.307 57 L HA 0.403 5.078 4.340 0.558 0.000 0.282 57 L C 0.108 176.966 176.870 -0.019 0.000 1.051 57 L CA -0.663 54.005 54.840 -0.287 0.000 0.804 57 L CB 1.219 42.993 42.059 -0.474 0.000 1.197 57 L HN 0.712 nan 8.230 nan 0.000 0.431 58 E N 1.161 121.454 120.200 0.156 0.000 2.204 58 E HA 0.177 4.862 4.350 0.558 0.000 0.276 58 E C -0.709 175.971 176.600 0.133 0.000 0.974 58 E CA -0.803 55.678 56.400 0.136 0.000 0.815 58 E CB 1.831 31.617 29.700 0.143 0.000 1.119 58 E HN 0.485 nan 8.360 nan 0.000 0.393 59 D N 3.317 123.762 120.400 0.076 0.000 2.123 59 D HA -0.136 4.839 4.640 0.558 0.000 0.196 59 D C 1.806 178.142 176.300 0.059 0.000 0.992 59 D CA 1.849 55.883 54.000 0.057 0.000 0.833 59 D CB -0.421 40.400 40.800 0.035 0.000 0.954 59 D HN 0.792 nan 8.370 nan 0.000 0.455 60 G N 0.506 109.338 108.800 0.054 0.000 2.484 60 G HA2 -0.153 4.142 3.960 0.558 0.000 0.218 60 G HA3 -0.153 4.142 3.960 0.558 0.000 0.218 60 G C 1.017 175.938 174.900 0.034 0.000 1.130 60 G CA 0.064 45.185 45.100 0.036 0.000 0.784 60 G HN 0.058 nan 8.290 nan 0.000 0.543 61 R N 0.767 121.306 120.500 0.064 0.000 2.582 61 R HA 0.318 4.993 4.340 0.558 0.000 0.271 61 R C 0.682 177.020 176.300 0.063 0.000 1.078 61 R CA 0.022 56.139 56.100 0.028 0.000 1.127 61 R CB 0.569 30.861 30.300 -0.014 0.000 1.038 61 R HN 0.275 nan 8.270 nan 0.000 0.500 62 T N -1.908 112.647 114.554 0.002 0.000 2.881 62 T HA 0.270 4.955 4.350 0.558 0.000 0.278 62 T C 1.869 176.609 174.700 0.068 0.000 0.982 62 T CA -0.830 61.282 62.100 0.021 0.000 0.989 62 T CB 0.677 69.535 68.868 -0.015 0.000 1.058 62 T HN 0.441 nan 8.240 nan 0.000 0.529 63 L N 0.478 121.727 121.223 0.043 0.000 2.083 63 L HA -0.099 4.576 4.340 0.558 0.000 0.209 63 L C 3.054 179.929 176.870 0.009 0.000 1.083 63 L CA 1.251 56.108 54.840 0.029 0.000 0.752 63 L CB -0.730 41.302 42.059 -0.045 0.000 0.899 63 L HN 0.746 nan 8.230 nan 0.000 0.433 64 S N -0.574 115.115 115.700 -0.018 0.000 2.423 64 S HA -0.162 4.643 4.470 0.558 0.000 0.231 64 S C 1.478 176.049 174.600 -0.048 0.000 1.014 64 S CA 0.975 59.157 58.200 -0.029 0.000 0.965 64 S CB -0.257 62.924 63.200 -0.031 0.000 0.785 64 S HN 0.443 nan 8.310 nan 0.000 0.495 65 D N 0.420 120.759 120.400 -0.103 0.000 2.144 65 D HA -0.093 4.882 4.640 0.558 0.000 0.199 65 D C 0.818 176.952 176.300 -0.277 0.000 0.984 65 D CA 1.178 55.040 54.000 -0.230 0.000 0.834 65 D CB -0.128 40.445 40.800 -0.378 0.000 0.955 65 D HN 0.483 nan 8.370 nan 0.000 0.465 66 Y N 0.052 120.347 120.300 -0.009 0.000 2.461 66 Y HA 0.113 5.026 4.550 0.605 0.000 0.277 66 Y C 0.331 176.254 175.900 0.038 0.000 1.182 66 Y CA -0.237 57.880 58.100 0.028 0.000 1.276 66 Y CB -0.443 38.018 38.460 0.002 0.000 1.087 66 Y HN -0.136 nan 8.280 nan 0.000 0.519 67 N N 0.250 119.009 118.700 0.100 0.000 2.735 67 N HA -0.221 4.854 4.740 0.558 0.000 0.248 67 N C -0.950 174.571 175.510 0.018 0.000 1.083 67 N CA 0.374 53.471 53.050 0.078 0.000 0.703 67 N CB -1.301 37.264 38.487 0.130 0.000 1.005 67 N HN 0.282 nan 8.380 nan 0.000 0.550 68 I N 1.356 121.827 120.570 -0.165 0.000 2.363 68 I HA 0.017 4.522 4.170 0.558 0.000 0.292 68 I C 1.094 177.108 176.117 -0.171 0.000 1.075 68 I CA -0.016 61.038 61.300 -0.411 0.000 1.333 68 I CB 0.381 38.029 38.000 -0.586 0.000 1.415 68 I HN 0.223 nan 8.210 nan 0.000 0.502 69 Q N 7.581 127.328 119.800 -0.087 0.000 2.427 69 Q HA 0.426 5.101 4.340 0.558 0.000 0.232 69 Q C -0.637 175.342 176.000 -0.034 0.000 1.018 69 Q CA -1.211 54.573 55.803 -0.031 0.000 0.965 69 Q CB 0.968 29.720 28.738 0.023 0.000 1.232 69 Q HN 0.496 nan 8.270 nan 0.000 0.510 70 K N 0.159 120.547 120.400 -0.022 0.000 2.530 70 K HA -0.102 4.553 4.320 0.558 0.000 0.280 70 K C -0.656 175.950 176.600 0.011 0.000 1.004 70 K CA 0.929 57.199 56.287 -0.029 0.000 1.071 70 K CB 0.058 32.550 32.500 -0.013 0.000 0.876 70 K HN 0.847 nan 8.250 nan 0.000 0.487 71 E N -0.191 119.990 120.200 -0.031 0.000 3.170 71 E HA -0.186 4.499 4.350 0.558 0.000 0.284 71 E C -0.834 175.924 176.600 0.264 0.000 0.967 71 E CA 0.770 57.248 56.400 0.130 0.000 0.919 71 E CB -1.256 28.600 29.700 0.260 0.000 1.469 71 E HN 0.707 nan 8.360 nan 0.000 0.444 72 S N 0.395 116.176 115.700 0.136 0.000 2.585 72 S HA 0.278 5.083 4.470 0.558 0.000 0.273 72 S C 0.297 175.065 174.600 0.279 0.000 1.339 72 S CA -0.086 58.244 58.200 0.217 0.000 1.028 72 S CB 1.263 64.508 63.200 0.075 0.000 0.906 72 S HN 0.156 nan 8.310 nan 0.000 0.528 73 T N 3.379 118.136 114.554 0.337 0.000 2.779 73 T HA 0.516 5.201 4.350 0.558 0.000 0.280 73 T C -0.388 174.463 174.700 0.251 0.000 0.987 73 T CA -0.465 61.785 62.100 0.250 0.000 0.966 73 T CB 0.337 69.286 68.868 0.135 0.000 0.933 73 T HN 0.325 nan 8.240 nan 0.000 0.442 74 L N 2.881 124.180 121.223 0.126 0.000 2.334 74 L HA 0.572 5.247 4.340 0.558 0.000 0.272 74 L C -0.285 176.567 176.870 -0.029 0.000 1.020 74 L CA -1.122 53.803 54.840 0.141 0.000 0.812 74 L CB 1.224 43.326 42.059 0.072 0.000 1.264 74 L HN 0.645 nan 8.230 nan 0.000 0.439 75 H N 1.510 120.631 119.070 0.085 0.000 2.458 75 H HA 0.516 5.313 4.556 0.401 0.000 0.330 75 H C -0.874 174.472 175.328 0.031 0.000 1.111 75 H CA -0.447 55.630 56.048 0.049 0.000 1.245 75 H CB 1.874 31.655 29.762 0.032 0.000 1.456 75 H HN 0.250 nan 8.280 nan 0.000 0.488 76 L N 4.743 126.032 121.223 0.111 0.000 2.307 76 L HA 0.605 5.280 4.340 0.558 0.000 0.284 76 L C -0.922 175.988 176.870 0.067 0.000 1.023 76 L CA -0.691 54.189 54.840 0.066 0.000 0.810 76 L CB 1.079 43.159 42.059 0.035 0.000 1.231 76 L HN 0.558 nan 8.230 nan 0.000 0.423 77 V N 2.676 122.618 119.914 0.048 0.000 3.078 77 V HA 0.580 5.035 4.120 0.558 0.000 0.311 77 V C -0.688 175.420 176.094 0.023 0.000 1.138 77 V CA -1.021 61.301 62.300 0.036 0.000 1.007 77 V CB 1.837 33.679 31.823 0.031 0.000 1.045 77 V HN 0.723 nan 8.190 nan 0.000 0.432 78 L N 2.529 123.763 121.223 0.018 0.000 2.350 78 L HA 0.631 5.306 4.340 0.558 0.000 0.275 78 L C 0.214 177.090 176.870 0.011 0.000 1.099 78 L CA -0.450 54.398 54.840 0.014 0.000 0.808 78 L CB 1.316 43.382 42.059 0.012 0.000 1.149 78 L HN 0.828 nan 8.230 nan 0.000 0.442 79 R N 4.806 125.312 120.500 0.010 0.000 2.507 79 R HA 0.398 5.073 4.340 0.558 0.000 0.298 79 R C -1.398 174.906 176.300 0.007 0.000 1.087 79 R CA -0.643 55.462 56.100 0.008 0.000 0.917 79 R CB 1.076 31.381 30.300 0.008 0.000 1.173 79 R HN 0.591 nan 8.270 nan 0.000 0.472 80 L N 4.402 125.629 121.223 0.006 0.000 2.367 80 L HA 0.245 4.920 4.340 0.558 0.000 0.275 80 L C 1.539 178.412 176.870 0.005 0.000 1.129 80 L CA -0.303 54.540 54.840 0.006 0.000 0.839 80 L CB 1.080 43.142 42.059 0.005 0.000 1.133 80 L HN 0.545 nan 8.230 nan 0.000 0.453 81 R N 2.668 123.171 120.500 0.005 0.000 2.080 81 R HA 0.191 4.866 4.340 0.558 0.000 0.222 81 R C 0.694 176.997 176.300 0.005 0.000 1.107 81 R CA 0.906 57.009 56.100 0.005 0.000 0.980 81 R CB -0.255 30.048 30.300 0.005 0.000 0.879 81 R HN 0.880 nan 8.270 nan 0.000 0.439 82 G N 0.000 108.803 108.800 0.004 0.000 5.446 82 G HA2 0.000 4.295 3.960 0.558 0.000 0.244 82 G HA3 0.000 4.295 3.960 0.558 0.000 0.244 82 G CA 0.000 45.102 45.100 0.004 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925