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 3cxc_1_P DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.001 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 S N -0.813 114.885 115.700 -0.003 0.000 2.607 2 S HA 0.347 4.817 4.470 -0.000 0.000 0.224 2 S C 0.611 175.209 174.600 -0.003 0.000 0.969 2 S CA 0.761 58.960 58.200 -0.003 0.000 0.927 2 S CB -0.415 62.783 63.200 -0.004 0.000 0.772 2 S HN 0.777 nan 8.310 nan 0.000 0.533 3 S N 0.090 115.788 115.700 -0.003 0.000 2.588 3 S HA 0.556 5.026 4.470 -0.000 0.000 0.269 3 S C -1.003 173.596 174.600 -0.001 0.000 1.157 3 S CA -1.000 57.199 58.200 -0.003 0.000 0.824 3 S CB 1.047 64.243 63.200 -0.006 0.000 1.126 3 S HN 0.095 nan 8.310 nan 0.000 0.464 4 N N -0.050 118.651 118.700 0.001 0.000 2.553 4 N HA 0.404 5.144 4.740 -0.000 0.000 0.298 4 N C 0.048 175.563 175.510 0.008 0.000 1.596 4 N CA 0.002 53.056 53.050 0.007 0.000 0.910 4 N CB 0.591 39.084 38.487 0.011 0.000 1.336 4 N HN 0.913 nan 8.380 nan 0.000 0.497 5 G N 0.055 108.852 108.800 -0.005 0.000 2.504 5 G HA2 0.268 4.228 3.960 -0.000 0.000 0.288 5 G HA3 0.268 4.228 3.960 -0.000 0.000 0.288 5 G C -1.413 173.465 174.900 -0.037 0.000 1.182 5 G CA -1.146 43.943 45.100 -0.018 0.000 0.894 5 G HN 0.073 nan 8.290 nan 0.000 0.521 6 P HA -0.064 nan 4.420 nan 0.000 0.219 6 P C 1.394 178.561 177.300 -0.221 0.000 1.146 6 P CA 0.859 63.818 63.100 -0.234 0.000 0.808 6 P CB 0.164 31.657 31.700 -0.345 0.000 0.779 7 L N -1.248 119.893 121.223 -0.137 0.000 2.628 7 L HA 0.126 4.466 4.340 -0.000 0.000 0.229 7 L C 1.107 177.938 176.870 -0.065 0.000 1.137 7 L CA -0.202 54.573 54.840 -0.108 0.000 0.909 7 L CB -0.554 41.450 42.059 -0.092 0.000 1.137 7 L HN 0.013 nan 8.230 nan 0.000 0.470 8 E N 2.099 122.271 120.200 -0.048 0.000 2.417 8 E HA 0.019 4.369 4.350 -0.000 0.000 0.261 8 E C 0.877 177.464 176.600 -0.020 0.000 1.000 8 E CA 0.832 57.216 56.400 -0.026 0.000 0.919 8 E CB 0.785 30.478 29.700 -0.013 0.000 0.955 8 E HN 0.380 nan 8.360 nan 0.000 0.455 9 G N 4.006 112.795 108.800 -0.018 0.000 2.221 9 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.265 9 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.265 9 G C 0.573 175.463 174.900 -0.017 0.000 1.041 9 G CA 0.869 45.961 45.100 -0.013 0.000 0.807 9 G HN 0.718 nan 8.290 nan 0.000 0.502 10 T N -3.228 111.310 114.554 -0.027 0.000 3.132 10 T HA 0.339 4.689 4.350 -0.000 0.000 0.274 10 T C 1.708 176.391 174.700 -0.029 0.000 1.011 10 T CA 0.656 62.737 62.100 -0.032 0.000 0.899 10 T CB 0.368 69.203 68.868 -0.056 0.000 1.089 10 T HN 0.362 nan 8.240 nan 0.000 0.543 11 R N 1.370 121.856 120.500 -0.022 0.000 2.113 11 R HA -0.100 4.240 4.340 -0.000 0.000 0.244 11 R C 2.306 178.597 176.300 -0.015 0.000 1.142 11 R CA 2.209 58.298 56.100 -0.019 0.000 0.953 11 R CB -1.049 29.242 30.300 -0.015 0.000 0.860 11 R HN 0.539 nan 8.270 nan 0.000 0.438 12 G N 1.440 110.233 108.800 -0.011 0.000 2.424 12 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.214 12 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.214 12 G C 1.335 176.232 174.900 -0.005 0.000 1.202 12 G CA 0.956 46.053 45.100 -0.006 0.000 0.793 12 G HN 0.502 nan 8.290 nan 0.000 0.534 13 K N 0.167 120.564 120.400 -0.004 0.000 2.280 13 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 13 K C 1.639 178.232 176.600 -0.011 0.000 1.047 13 K CA 0.885 57.172 56.287 0.000 0.000 0.942 13 K CB -0.243 32.262 32.500 0.009 0.000 0.739 13 K HN 0.341 nan 8.250 nan 0.000 0.457 14 L N 0.853 122.061 121.223 -0.025 0.000 2.872 14 L HA 0.261 4.601 4.340 -0.000 0.000 0.245 14 L C 0.178 177.034 176.870 -0.025 0.000 1.211 14 L CA -0.414 54.403 54.840 -0.038 0.000 1.013 14 L CB 0.226 42.247 42.059 -0.063 0.000 1.326 14 L HN 0.160 nan 8.230 nan 0.000 0.525 15 K N 0.495 120.886 120.400 -0.014 0.000 2.328 15 K HA 0.377 4.697 4.320 -0.000 0.000 0.246 15 K C -0.774 175.825 176.600 -0.002 0.000 0.955 15 K CA -0.614 55.667 56.287 -0.009 0.000 0.817 15 K CB 2.049 34.544 32.500 -0.009 0.000 1.208 15 K HN -0.020 nan 8.250 nan 0.000 0.432 16 N N 1.435 120.136 118.700 0.000 0.000 2.466 16 N HA 0.187 4.927 4.740 -0.000 0.000 0.294 16 N C -1.290 174.222 175.510 0.003 0.000 1.129 16 N CA -0.758 52.295 53.050 0.004 0.000 0.931 16 N CB 1.244 39.734 38.487 0.006 0.000 1.193 16 N HN 0.261 nan 8.380 nan 0.000 0.500 17 K N 2.046 122.448 120.400 0.004 0.000 2.368 17 K HA 0.115 4.435 4.320 -0.000 0.000 0.282 17 K C -1.711 174.891 176.600 0.003 0.000 1.035 17 K CA -1.473 54.816 56.287 0.003 0.000 0.973 17 K CB 0.713 33.215 32.500 0.004 0.000 0.957 17 K HN 0.287 nan 8.250 nan 0.000 0.474 18 P HA -0.288 nan 4.420 nan 0.000 0.222 18 P C 0.428 177.729 177.300 0.002 0.000 1.154 18 P CA 1.629 64.730 63.100 0.001 0.000 0.874 18 P CB 0.208 31.909 31.700 0.001 0.000 0.787 19 R N -1.292 119.209 120.500 0.003 0.000 2.200 19 R HA -0.017 4.323 4.340 -0.000 0.000 0.208 19 R C 0.990 177.292 176.300 0.004 0.000 1.033 19 R CA 0.818 56.920 56.100 0.003 0.000 1.000 19 R CB -0.221 30.081 30.300 0.003 0.000 0.906 19 R HN 0.246 nan 8.270 nan 0.000 0.462 20 D N 0.423 120.826 120.400 0.005 0.000 2.328 20 D HA -0.035 4.605 4.640 -0.000 0.000 0.221 20 D C 0.424 176.727 176.300 0.006 0.000 1.072 20 D CA 0.102 54.106 54.000 0.007 0.000 0.850 20 D CB 0.202 41.007 40.800 0.009 0.000 0.922 20 D HN 0.057 nan 8.370 nan 0.000 0.516 21 R N 1.011 121.513 120.500 0.004 0.000 2.784 21 R HA 0.291 4.631 4.340 -0.000 0.000 0.266 21 R C 0.572 176.873 176.300 0.003 0.000 1.044 21 R CA 0.839 56.941 56.100 0.003 0.000 1.151 21 R CB 0.331 30.632 30.300 0.002 0.000 1.037 21 R HN 0.192 nan 8.270 nan 0.000 0.478 22 G N 1.258 110.059 108.800 0.003 0.000 2.758 22 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.686 22 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.686 22 G C -0.635 174.266 174.900 0.002 0.000 1.389 22 G CA -0.358 44.743 45.100 0.002 0.000 0.845 22 G HN 0.703 nan 8.290 nan 0.000 0.572 23 T N 1.608 116.163 114.554 0.001 0.000 2.828 23 T HA 0.326 4.676 4.350 -0.000 0.000 0.282 23 T C 1.118 175.818 174.700 -0.000 0.000 1.031 23 T CA 1.053 63.153 62.100 0.000 0.000 1.136 23 T CB 0.221 69.089 68.868 0.000 0.000 1.057 23 T HN 1.016 nan 8.240 nan 0.000 0.499 24 S N 3.709 119.407 115.700 -0.003 0.000 2.672 24 S HA 0.434 4.904 4.470 -0.000 0.000 0.276 24 S C -2.145 172.452 174.600 -0.005 0.000 1.207 24 S CA -1.253 56.944 58.200 -0.004 0.000 1.002 24 S CB 0.618 63.812 63.200 -0.010 0.000 0.998 24 S HN 0.499 nan 8.310 nan 0.000 0.542 25 P HA 0.209 nan 4.420 nan 0.000 0.267 25 P C -2.058 175.240 177.300 -0.004 0.000 1.209 25 P CA -0.920 62.179 63.100 -0.001 0.000 0.763 25 P CB 0.072 31.773 31.700 0.002 0.000 0.816 26 P HA -0.171 nan 4.420 nan 0.000 0.220 26 P C 1.569 178.868 177.300 -0.002 0.000 1.148 26 P CA 0.807 63.906 63.100 -0.003 0.000 0.803 26 P CB 0.162 31.861 31.700 -0.002 0.000 0.782 27 Q N 1.266 121.064 119.800 -0.003 0.000 2.029 27 Q HA -0.246 4.094 4.340 -0.000 0.000 0.209 27 Q C 2.222 178.218 176.000 -0.007 0.000 0.999 27 Q CA 2.269 58.068 55.803 -0.007 0.000 0.857 27 Q CB -0.575 28.160 28.738 -0.006 0.000 0.926 27 Q HN 0.249 nan 8.270 nan 0.000 0.415 28 R N -0.787 119.716 120.500 0.004 0.000 2.235 28 R HA 0.130 4.470 4.340 -0.000 0.000 0.213 28 R C 1.721 178.040 176.300 0.032 0.000 1.059 28 R CA 0.958 57.071 56.100 0.021 0.000 0.997 28 R CB -0.308 30.014 30.300 0.037 0.000 0.884 28 R HN 0.222 nan 8.270 nan 0.000 0.462 29 A N 1.041 123.868 122.820 0.013 0.000 2.206 29 A HA 0.120 4.440 4.320 -0.000 0.000 0.211 29 A C 1.635 179.247 177.584 0.046 0.000 1.158 29 A CA 0.521 52.567 52.037 0.015 0.000 0.761 29 A CB 0.309 19.305 19.000 -0.007 0.000 0.801 29 A HN 0.193 nan 8.150 nan 0.000 0.473 30 V N -0.663 119.268 119.914 0.030 0.000 3.477 30 V HA 0.082 4.202 4.120 -0.000 0.000 0.297 30 V C 0.575 176.667 176.094 -0.002 0.000 1.433 30 V CA 0.009 62.326 62.300 0.029 0.000 1.052 30 V CB -0.266 31.561 31.823 0.007 0.000 0.895 30 V HN 0.479 nan 8.190 nan 0.000 0.438 31 E N 2.203 122.369 120.200 -0.057 0.000 2.565 31 E HA -0.086 4.264 4.350 -0.000 0.000 0.268 31 E C -0.014 176.385 176.600 -0.336 0.000 1.000 31 E CA 0.766 57.012 56.400 -0.256 0.000 0.964 31 E CB 0.303 29.769 29.700 -0.389 0.000 0.955 31 E HN 0.335 nan 8.360 nan 0.000 0.459 32 E N 2.984 122.923 120.200 -0.434 0.000 2.158 32 E HA 0.290 4.640 4.350 -0.000 0.000 0.271 32 E C -0.824 175.514 176.600 -0.436 0.000 0.911 32 E CA -0.441 55.836 56.400 -0.205 0.000 0.767 32 E CB 0.750 30.413 29.700 -0.062 0.000 1.120 32 E HN 0.327 nan 8.360 nan 0.000 0.405 33 F N 0.935 121.001 119.950 0.195 0.000 2.523 33 F HA 0.366 4.893 4.527 -0.000 0.000 0.329 33 F C 0.738 176.645 175.800 0.179 0.000 1.061 33 F CA -0.824 57.199 58.000 0.038 0.000 0.967 33 F CB 1.522 40.358 39.000 -0.274 0.000 1.218 33 F HN 0.117 nan 8.300 nan 0.000 0.480 34 D N 0.162 120.726 120.400 0.273 0.000 2.269 34 D HA 0.182 4.822 4.640 -0.000 0.000 0.244 34 D C -1.246 175.146 176.300 0.153 0.000 0.992 34 D CA -0.560 53.551 54.000 0.186 0.000 0.894 34 D CB 1.550 42.413 40.800 0.105 0.000 1.248 34 D HN 0.374 nan 8.370 nan 0.000 0.468 35 D N 0.209 120.682 120.400 0.122 0.000 2.520 35 D HA 0.302 4.942 4.640 -0.000 0.000 0.243 35 D C 1.493 177.822 176.300 0.049 0.000 1.160 35 D CA 1.031 55.080 54.000 0.081 0.000 0.877 35 D CB 0.503 41.338 40.800 0.058 0.000 1.150 35 D HN 0.722 nan 8.370 nan 0.000 0.494 36 G N 2.277 111.093 108.800 0.027 0.000 2.253 36 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.209 36 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.209 36 G C 0.207 175.103 174.900 -0.007 0.000 0.997 36 G CA -0.468 44.635 45.100 0.006 0.000 0.640 36 G HN 0.511 nan 8.290 nan 0.000 0.496 37 E N 1.515 121.720 120.200 0.007 0.000 2.360 37 E HA 0.304 4.654 4.350 -0.000 0.000 0.269 37 E C -0.032 176.516 176.600 -0.086 0.000 1.022 37 E CA -0.073 56.321 56.400 -0.010 0.000 0.887 37 E CB 0.621 30.357 29.700 0.060 0.000 0.990 37 E HN 0.053 nan 8.360 nan 0.000 0.426 38 K N 2.307 122.642 120.400 -0.110 0.000 2.297 38 K HA 0.231 4.551 4.320 -0.000 0.000 0.286 38 K C -0.278 176.158 176.600 -0.273 0.000 1.053 38 K CA -0.305 55.876 56.287 -0.177 0.000 0.940 38 K CB 1.061 33.463 32.500 -0.164 0.000 1.019 38 K HN 0.364 nan 8.250 nan 0.000 0.475 39 V N 0.011 119.726 119.914 -0.332 0.000 2.789 39 V HA 0.422 4.542 4.120 -0.000 0.000 0.311 39 V C -0.554 175.343 176.094 -0.327 0.000 1.073 39 V CA -1.087 60.967 62.300 -0.410 0.000 0.921 39 V CB 1.509 32.989 31.823 -0.572 0.000 1.009 39 V HN 0.744 nan 8.190 nan 0.000 0.426 40 H N 3.551 122.535 119.070 -0.143 0.000 2.620 40 H HA 0.597 5.153 4.556 -0.000 0.000 0.313 40 H C -0.763 174.520 175.328 -0.074 0.000 1.075 40 H CA -0.384 55.612 56.048 -0.086 0.000 1.397 40 H CB 1.507 31.250 29.762 -0.033 0.000 1.446 40 H HN 0.524 nan 8.280 nan 0.000 0.493 41 L N 4.249 125.498 121.223 0.043 0.000 2.265 41 L HA 0.312 4.652 4.340 -0.000 0.000 0.288 41 L C -0.163 176.847 176.870 0.234 0.000 1.058 41 L CA -0.101 54.748 54.840 0.015 0.000 0.809 41 L CB 0.676 42.484 42.059 -0.418 0.000 1.179 41 L HN 0.517 nan 8.230 nan 0.000 0.429 42 K N 3.776 124.431 120.400 0.425 0.000 2.550 42 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 42 K C -1.312 175.499 176.600 0.350 0.000 0.943 42 K CA -0.333 56.180 56.287 0.377 0.000 0.806 42 K CB 1.195 33.814 32.500 0.200 0.000 1.289 42 K HN 0.415 nan 8.250 nan 0.000 0.435 43 I N 2.939 123.592 120.570 0.138 0.000 2.441 43 I HA 0.114 4.284 4.170 -0.000 0.000 0.287 43 I C 0.024 176.235 176.117 0.157 0.000 1.049 43 I CA -0.316 60.945 61.300 -0.065 0.000 1.381 43 I CB 0.998 38.760 38.000 -0.397 0.000 1.409 43 I HN 0.607 nan 8.210 nan 0.000 0.523 44 D N 9.191 129.834 120.400 0.405 0.000 2.336 44 D HA 0.154 4.794 4.640 -0.000 0.000 0.249 44 D C -1.712 174.659 176.300 0.117 0.000 1.213 44 D CA -1.914 52.193 54.000 0.178 0.000 0.870 44 D CB 1.759 42.597 40.800 0.063 0.000 1.076 44 D HN 0.208 nan 8.370 nan 0.000 0.483 45 P HA -0.104 nan 4.420 nan 0.000 0.217 45 P C 1.123 178.439 177.300 0.026 0.000 1.148 45 P CA 0.898 64.011 63.100 0.021 0.000 0.828 45 P CB 0.376 32.081 31.700 0.009 0.000 0.783 46 S N -1.363 114.355 115.700 0.030 0.000 2.453 46 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 46 S C 0.889 175.503 174.600 0.024 0.000 1.005 46 S CA 0.527 58.739 58.200 0.019 0.000 0.949 46 S CB -0.322 62.884 63.200 0.010 0.000 0.774 46 S HN -0.056 nan 8.310 nan 0.000 0.510 47 V N 3.553 123.496 119.914 0.049 0.000 2.304 47 V HA 0.199 4.319 4.120 -0.000 0.000 0.269 47 V C -1.754 174.418 176.094 0.129 0.000 1.036 47 V CA -1.579 60.753 62.300 0.054 0.000 0.840 47 V CB 0.928 32.715 31.823 -0.060 0.000 1.036 47 V HN 0.127 nan 8.190 nan 0.000 0.466 48 P HA -0.091 nan 4.420 nan 0.000 0.214 48 P C 0.490 177.826 177.300 0.058 0.000 1.163 48 P CA 1.204 64.330 63.100 0.043 0.000 0.883 48 P CB 0.192 31.906 31.700 0.022 0.000 0.788 49 N N -1.380 117.373 118.700 0.088 0.000 2.379 49 N HA 0.245 4.985 4.740 -0.000 0.000 0.260 49 N C 1.339 176.969 175.510 0.200 0.000 1.254 49 N CA 0.731 53.839 53.050 0.097 0.000 0.958 49 N CB -0.214 38.317 38.487 0.074 0.000 1.208 49 N HN 0.159 nan 8.380 nan 0.000 0.532 50 G N -0.194 108.698 108.800 0.154 0.000 2.175 50 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.265 50 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.265 50 G C 0.114 175.094 174.900 0.134 0.000 0.979 50 G CA 0.239 45.473 45.100 0.223 0.000 0.663 50 G HN 0.548 nan 8.290 nan 0.000 0.533 51 R N -0.440 119.991 120.500 -0.115 0.000 2.641 51 R HA 0.550 4.890 4.340 -0.000 0.000 0.269 51 R C 0.646 176.818 176.300 -0.214 0.000 1.074 51 R CA 0.351 56.160 56.100 -0.486 0.000 1.133 51 R CB 0.259 30.275 30.300 -0.474 0.000 1.029 51 R HN 0.422 nan 8.270 nan 0.000 0.488 52 F N -1.857 118.050 119.950 -0.073 0.000 2.572 52 F HA 0.328 4.854 4.527 -0.000 0.000 0.342 52 F C 0.369 176.208 175.800 0.065 0.000 1.064 52 F CA -1.517 56.531 58.000 0.079 0.000 1.008 52 F CB 0.182 39.285 39.000 0.171 0.000 1.303 52 F HN 0.310 nan 8.300 nan 0.000 0.492 53 H N 2.486 121.764 119.070 0.347 0.000 2.975 53 H HA 0.177 4.733 4.556 -0.000 0.000 0.303 53 H C -1.901 173.407 175.328 -0.034 0.000 1.023 53 H CA -1.907 54.149 56.048 0.014 0.000 1.473 53 H CB 1.286 30.950 29.762 -0.162 0.000 1.498 53 H HN 0.295 nan 8.280 nan 0.000 0.549 54 P HA -0.259 nan 4.420 nan 0.000 0.222 54 P C 1.448 178.819 177.300 0.119 0.000 1.154 54 P CA 1.832 64.953 63.100 0.036 0.000 0.874 54 P CB 0.112 31.748 31.700 -0.107 0.000 0.787 55 R N -2.098 118.448 120.500 0.075 0.000 2.211 55 R HA -0.132 4.208 4.340 -0.000 0.000 0.240 55 R C 1.414 177.618 176.300 -0.160 0.000 1.144 55 R CA 1.120 57.094 56.100 -0.210 0.000 0.992 55 R CB -0.579 29.360 30.300 -0.600 0.000 0.869 55 R HN 0.277 nan 8.270 nan 0.000 0.462 56 F N 0.277 120.335 119.950 0.179 0.000 2.765 56 F HA 0.138 4.665 4.527 0.000 0.000 0.302 56 F C 0.413 176.214 175.800 0.002 0.000 1.111 56 F CA -1.079 56.922 58.000 0.002 0.000 1.359 56 F CB -0.449 38.440 39.000 -0.185 0.000 1.097 56 F HN -0.236 nan 8.300 nan 0.000 0.577 57 D N 0.207 120.824 120.400 0.361 0.000 2.533 57 D HA 0.342 4.982 4.640 -0.000 0.000 0.236 57 D C 1.366 177.761 176.300 0.159 0.000 1.137 57 D CA 1.768 55.967 54.000 0.330 0.000 0.867 57 D CB 0.589 41.543 40.800 0.257 0.000 1.170 57 D HN 0.421 nan 8.370 nan 0.000 0.474 58 G N 2.420 111.290 108.800 0.116 0.000 2.232 58 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.226 58 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.226 58 G C 0.441 175.369 174.900 0.046 0.000 0.996 58 G CA -0.312 44.826 45.100 0.063 0.000 0.626 58 G HN 0.510 nan 8.290 nan 0.000 0.509 59 Q N 0.730 120.542 119.800 0.021 0.000 2.454 59 Q HA 0.488 4.828 4.340 -0.000 0.000 0.247 59 Q C -0.319 175.673 176.000 -0.013 0.000 1.028 59 Q CA 0.919 56.709 55.803 -0.022 0.000 0.910 59 Q CB 0.809 29.486 28.738 -0.102 0.000 1.276 59 Q HN 0.270 nan 8.270 nan 0.000 0.489 60 T N 1.400 115.938 114.554 -0.027 0.000 3.009 60 T HA 0.489 4.839 4.350 -0.000 0.000 0.346 60 T C -0.026 174.605 174.700 -0.115 0.000 1.092 60 T CA -0.510 61.564 62.100 -0.044 0.000 1.080 60 T CB 1.013 69.897 68.868 0.026 0.000 1.037 60 T HN 0.647 nan 8.240 nan 0.000 0.487 61 G N 1.406 110.108 108.800 -0.163 0.000 2.702 61 G HA2 0.689 4.649 3.960 -0.000 0.000 0.254 61 G HA3 0.689 4.649 3.960 -0.000 0.000 0.254 61 G C -0.799 174.006 174.900 -0.159 0.000 1.380 61 G CA -0.605 44.398 45.100 -0.162 0.000 1.042 61 G HN 0.501 nan 8.290 nan 0.000 0.557 62 T N 0.340 114.814 114.554 -0.133 0.000 2.840 62 T HA 0.406 4.756 4.350 -0.000 0.000 0.287 62 T C -0.143 174.505 174.700 -0.086 0.000 0.991 62 T CA -0.282 61.754 62.100 -0.108 0.000 0.964 62 T CB 1.600 70.423 68.868 -0.075 0.000 0.954 62 T HN 0.364 nan 8.240 nan 0.000 0.438 63 V N 4.242 124.106 119.914 -0.084 0.000 2.540 63 V HA 0.131 4.251 4.120 -0.000 0.000 0.297 63 V C 0.493 176.606 176.094 0.033 0.000 1.024 63 V CA 0.277 62.568 62.300 -0.016 0.000 1.105 63 V CB 0.044 31.876 31.823 0.015 0.000 0.938 63 V HN 0.801 nan 8.190 nan 0.000 0.482 64 E N 4.323 124.551 120.200 0.047 0.000 2.873 64 E HA 0.486 4.836 4.350 -0.000 0.000 0.232 64 E C 0.459 177.091 176.600 0.054 0.000 1.123 64 E CA 0.268 56.691 56.400 0.038 0.000 0.809 64 E CB 1.451 31.155 29.700 0.007 0.000 1.366 64 E HN 1.030 nan 8.360 nan 0.000 0.400 65 G N 2.877 111.722 108.800 0.075 0.000 2.829 65 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.628 65 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.628 65 G C -0.369 174.566 174.900 0.057 0.000 1.412 65 G CA -0.166 44.965 45.100 0.052 0.000 0.864 65 G HN 0.430 nan 8.290 nan 0.000 0.544 66 K N -1.237 119.154 120.400 -0.016 0.000 2.372 66 K HA 0.834 5.154 4.320 -0.000 0.000 0.251 66 K C -0.525 176.043 176.600 -0.053 0.000 1.055 66 K CA -1.073 55.168 56.287 -0.077 0.000 0.879 66 K CB 1.876 34.178 32.500 -0.331 0.000 1.384 66 K HN 0.690 nan 8.250 nan 0.000 0.465 67 Q N 0.188 119.958 119.800 -0.051 0.000 2.589 67 Q HA 0.371 4.711 4.340 -0.000 0.000 0.245 67 Q C -0.320 175.664 176.000 -0.027 0.000 0.931 67 Q CA 0.264 56.054 55.803 -0.023 0.000 0.730 67 Q CB 1.164 29.907 28.738 0.009 0.000 1.315 67 Q HN 0.975 nan 8.270 nan 0.000 0.469 68 G N 3.018 111.795 108.800 -0.038 0.000 2.512 68 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 68 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 68 G C 0.150 175.010 174.900 -0.066 0.000 1.199 68 G CA 0.204 45.285 45.100 -0.032 0.000 0.941 68 G HN 0.639 nan 8.290 nan 0.000 0.569 69 D N 1.294 121.666 120.400 -0.046 0.000 2.183 69 D HA 0.307 4.947 4.640 -0.000 0.000 0.205 69 D C 1.920 178.162 176.300 -0.097 0.000 0.962 69 D CA 1.233 55.190 54.000 -0.072 0.000 0.849 69 D CB -0.573 40.221 40.800 -0.009 0.000 0.978 69 D HN 0.958 nan 8.370 nan 0.000 0.488 70 A N 0.303 123.123 122.820 0.001 0.000 2.547 70 A HA 0.106 4.426 4.320 -0.000 0.000 0.233 70 A C -0.464 177.138 177.584 0.031 0.000 1.067 70 A CA 0.318 52.411 52.037 0.093 0.000 0.763 70 A CB -0.103 18.966 19.000 0.115 0.000 1.007 70 A HN 0.041 nan 8.150 nan 0.000 0.506 71 Y N 0.004 120.360 120.300 0.093 0.000 2.453 71 Y HA 0.455 5.005 4.550 -0.000 0.000 0.326 71 Y C 0.597 176.523 175.900 0.043 0.000 1.186 71 Y CA -0.254 57.889 58.100 0.072 0.000 1.200 71 Y CB 1.683 40.189 38.460 0.077 0.000 1.247 71 Y HN 0.523 nan 8.280 nan 0.000 0.482 72 K N 1.982 122.498 120.400 0.193 0.000 2.449 72 K HA 0.513 4.833 4.320 -0.000 0.000 0.257 72 K C -1.586 175.046 176.600 0.053 0.000 0.989 72 K CA -0.502 55.839 56.287 0.091 0.000 0.916 72 K CB 1.448 33.980 32.500 0.053 0.000 1.136 72 K HN 0.302 nan 8.250 nan 0.000 0.439 73 V N 2.857 122.769 119.914 -0.004 0.000 2.398 73 V HA 0.149 4.269 4.120 -0.000 0.000 0.286 73 V C -0.249 175.778 176.094 -0.112 0.000 1.026 73 V CA -0.926 61.331 62.300 -0.073 0.000 0.868 73 V CB 1.572 33.313 31.823 -0.136 0.000 0.982 73 V HN 0.624 nan 8.190 nan 0.000 0.443 74 D N 5.145 125.482 120.400 -0.104 0.000 2.295 74 D HA 0.490 5.130 4.640 -0.000 0.000 0.248 74 D C 0.016 176.225 176.300 -0.151 0.000 1.154 74 D CA 0.223 54.153 54.000 -0.117 0.000 0.857 74 D CB 1.627 42.377 40.800 -0.082 0.000 1.117 74 D HN 0.600 nan 8.370 nan 0.000 0.468 75 I N -1.644 118.807 120.570 -0.199 0.000 3.170 75 I HA 0.683 4.853 4.170 -0.000 0.000 0.312 75 I C -0.943 175.063 176.117 -0.184 0.000 1.085 75 I CA -1.067 60.105 61.300 -0.214 0.000 0.999 75 I CB 2.096 39.904 38.000 -0.320 0.000 1.233 75 I HN -0.075 nan 8.210 nan 0.000 0.467 76 V N 2.144 121.968 119.914 -0.151 0.000 2.419 76 V HA 0.275 4.395 4.120 -0.000 0.000 0.287 76 V C -1.070 174.969 176.094 -0.092 0.000 1.017 76 V CA -0.271 61.964 62.300 -0.109 0.000 0.844 76 V CB 1.158 32.938 31.823 -0.072 0.000 1.011 76 V HN 0.749 nan 8.190 nan 0.000 0.429 77 D N 4.190 124.535 120.400 -0.091 0.000 2.393 77 D HA 0.476 5.116 4.640 -0.000 0.000 0.232 77 D C 1.051 177.349 176.300 -0.003 0.000 1.192 77 D CA 1.659 55.645 54.000 -0.024 0.000 0.882 77 D CB 1.098 41.904 40.800 0.010 0.000 1.038 77 D HN 0.793 nan 8.370 nan 0.000 0.499 78 G N 4.030 112.833 108.800 0.004 0.000 2.677 78 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.321 78 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.321 78 G C 0.949 175.844 174.900 -0.009 0.000 1.181 78 G CA 0.441 45.543 45.100 0.003 0.000 0.965 78 G HN 0.818 nan 8.290 nan 0.000 0.548 79 G N 0.381 109.175 108.800 -0.009 0.000 3.192 79 G HA2 0.462 4.422 3.960 -0.000 0.000 0.239 79 G HA3 0.462 4.422 3.960 -0.000 0.000 0.239 79 G C 0.538 175.426 174.900 -0.020 0.000 1.084 79 G CA 1.086 46.178 45.100 -0.014 0.000 0.784 79 G HN 0.673 nan 8.290 nan 0.000 0.540 80 K N 1.276 121.663 120.400 -0.021 0.000 2.183 80 K HA 0.315 4.635 4.320 -0.000 0.000 0.274 80 K C -0.648 175.920 176.600 -0.052 0.000 1.009 80 K CA -0.467 55.803 56.287 -0.029 0.000 0.888 80 K CB 1.132 33.621 32.500 -0.019 0.000 1.078 80 K HN 0.088 nan 8.250 nan 0.000 0.459 81 E N 3.658 123.826 120.200 -0.054 0.000 2.259 81 E HA 0.117 4.467 4.350 -0.000 0.000 0.281 81 E C -1.061 175.486 176.600 -0.087 0.000 1.037 81 E CA -0.056 56.301 56.400 -0.071 0.000 0.854 81 E CB 0.780 30.447 29.700 -0.053 0.000 1.051 81 E HN 0.374 nan 8.360 nan 0.000 0.409 82 K N 1.906 122.226 120.400 -0.134 0.000 2.480 82 K HA 0.443 4.763 4.320 -0.000 0.000 0.258 82 K C -1.246 175.253 176.600 -0.168 0.000 0.990 82 K CA -0.878 55.315 56.287 -0.157 0.000 0.857 82 K CB 2.325 34.682 32.500 -0.239 0.000 1.384 82 K HN 0.293 nan 8.250 nan 0.000 0.446 83 T N 1.613 116.087 114.554 -0.133 0.000 2.809 83 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 83 T C -0.441 174.200 174.700 -0.099 0.000 0.992 83 T CA -0.575 61.462 62.100 -0.105 0.000 0.957 83 T CB 0.417 69.254 68.868 -0.051 0.000 0.942 83 T HN 0.309 nan 8.240 nan 0.000 0.439 84 I N 3.930 124.432 120.570 -0.113 0.000 2.378 84 I HA 0.389 4.559 4.170 -0.000 0.000 0.291 84 I C -0.198 175.940 176.117 0.034 0.000 0.992 84 I CA -1.001 60.264 61.300 -0.057 0.000 1.154 84 I CB 1.470 39.368 38.000 -0.169 0.000 1.315 84 I HN 0.381 nan 8.210 nan 0.000 0.448 85 I N 7.417 128.047 120.570 0.099 0.000 2.308 85 I HA 0.265 4.435 4.170 -0.000 0.000 0.293 85 I C -0.119 176.116 176.117 0.197 0.000 1.078 85 I CA -0.023 61.355 61.300 0.130 0.000 1.292 85 I CB 0.857 38.925 38.000 0.114 0.000 1.423 85 I HN 0.250 nan 8.210 nan 0.000 0.493 86 V N 6.894 126.944 119.914 0.227 0.000 2.888 86 V HA 0.557 4.677 4.120 -0.000 0.000 0.309 86 V C 0.181 176.474 176.094 0.332 0.000 1.114 86 V CA -0.360 62.128 62.300 0.313 0.000 0.940 86 V CB 2.516 34.563 31.823 0.374 0.000 1.021 86 V HN 0.875 nan 8.190 nan 0.000 0.426 87 T N 3.620 118.390 114.554 0.359 0.000 2.849 87 T HA 0.589 4.939 4.350 -0.000 0.000 0.284 87 T C 1.362 176.254 174.700 0.319 0.000 1.004 87 T CA 0.163 62.469 62.100 0.344 0.000 1.021 87 T CB 1.514 70.534 68.868 0.253 0.000 1.013 87 T HN 1.450 nan 8.240 nan 0.000 0.527 88 A N 1.382 124.408 122.820 0.344 0.000 1.940 88 A HA 0.146 4.466 4.320 -0.000 0.000 0.219 88 A C 2.664 180.339 177.584 0.152 0.000 1.176 88 A CA 1.788 54.009 52.037 0.306 0.000 0.631 88 A CB -1.606 17.640 19.000 0.411 0.000 0.814 88 A HN 1.363 nan 8.150 nan 0.000 0.446 89 A N -0.993 121.833 122.820 0.010 0.000 2.054 89 A HA -0.234 4.086 4.320 -0.000 0.000 0.223 89 A C 1.517 178.911 177.584 -0.317 0.000 1.169 89 A CA 1.756 53.664 52.037 -0.215 0.000 0.655 89 A CB -0.788 17.961 19.000 -0.418 0.000 0.812 89 A HN 0.712 nan 8.150 nan 0.000 0.462 90 H N -1.829 117.319 119.070 0.131 0.000 2.467 90 H HA 0.541 5.097 4.556 -0.000 0.000 0.275 90 H C -0.705 174.718 175.328 0.158 0.000 1.131 90 H CA -0.110 56.028 56.048 0.150 0.000 0.989 90 H CB -0.170 29.700 29.762 0.180 0.000 1.696 90 H HN 0.318 nan 8.280 nan 0.000 0.574 91 L N 1.076 122.389 121.223 0.149 0.000 2.393 91 L HA 0.573 4.913 4.340 -0.000 0.000 0.260 91 L C -0.352 176.550 176.870 0.054 0.000 1.002 91 L CA -1.020 53.816 54.840 -0.006 0.000 0.818 91 L CB 2.435 44.286 42.059 -0.347 0.000 1.369 91 L HN -0.060 nan 8.230 nan 0.000 0.412 92 R N 1.464 121.970 120.500 0.010 0.000 2.673 92 R HA 0.487 4.827 4.340 -0.000 0.000 0.281 92 R C -0.995 175.340 176.300 0.058 0.000 0.991 92 R CA -0.954 55.226 56.100 0.133 0.000 0.896 92 R CB 2.268 32.678 30.300 0.183 0.000 1.201 92 R HN 0.580 nan 8.270 nan 0.000 0.457 93 R N 1.522 122.124 120.500 0.169 0.000 2.489 93 R HA 0.023 4.363 4.340 -0.000 0.000 0.287 93 R C 0.428 176.718 176.300 -0.016 0.000 1.053 93 R CA 0.072 56.219 56.100 0.079 0.000 1.036 93 R CB 0.774 31.167 30.300 0.155 0.000 0.966 93 R HN 0.490 nan 8.270 nan 0.000 0.432 94 Q N 2.825 122.500 119.800 -0.209 0.000 2.340 94 Q HA 0.016 4.356 4.340 -0.000 0.000 0.249 94 Q C -0.605 175.379 176.000 -0.027 0.000 0.957 94 Q CA -0.086 55.563 55.803 -0.257 0.000 0.882 94 Q CB 0.742 29.204 28.738 -0.460 0.000 1.235 94 Q HN 0.545 nan 8.270 nan 0.000 0.439 95 E N 0.000 120.239 120.200 0.065 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.431 56.400 0.052 0.000 0.976 95 E CB 0.000 29.713 29.700 0.021 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440