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 2hpr_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQKTFKVTAD SGIHARPATV LVQTASKYDA DVNLEYNGKT VNLKSIMGVV DATA SEQUENCE SLGIAKGAEI TISASGADEN DALNALEETM KXEGLGE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 Q N 0.568 120.364 119.800 -0.006 0.000 2.501 3 Q HA 0.856 5.197 4.340 0.001 0.000 0.288 3 Q C -1.467 174.517 176.000 -0.027 0.000 1.051 3 Q CA -1.048 54.756 55.803 0.002 0.000 0.788 3 Q CB 2.158 30.898 28.738 0.004 0.000 1.469 3 Q HN 0.541 nan 8.270 nan 0.000 0.416 4 K N 0.908 121.288 120.400 -0.034 0.000 2.525 4 K HA 0.421 4.742 4.320 0.001 0.000 0.254 4 K C -1.505 174.929 176.600 -0.277 0.000 0.934 4 K CA -0.410 55.762 56.287 -0.191 0.000 0.802 4 K CB 2.694 35.041 32.500 -0.255 0.000 1.295 4 K HN 0.893 nan 8.250 nan 0.000 0.433 5 T N 3.341 117.674 114.554 -0.370 0.000 2.907 5 T HA 0.626 4.977 4.350 0.001 0.000 0.284 5 T C -0.506 173.902 174.700 -0.485 0.000 1.004 5 T CA -0.209 61.738 62.100 -0.254 0.000 1.063 5 T CB 0.321 69.122 68.868 -0.111 0.000 0.992 5 T HN 0.280 nan 8.240 nan 0.000 0.483 6 F N 0.689 120.645 119.950 0.010 0.000 2.640 6 F HA 0.632 5.160 4.527 0.001 0.000 0.324 6 F C 0.225 176.033 175.800 0.013 0.000 1.077 6 F CA -1.296 56.707 58.000 0.005 0.000 0.965 6 F CB 1.843 40.840 39.000 -0.004 0.000 1.351 6 F HN 0.249 nan 8.300 nan 0.000 0.487 7 K N 0.993 121.518 120.400 0.207 0.000 2.323 7 K HA 0.661 4.981 4.320 0.001 0.000 0.259 7 K C -1.635 175.024 176.600 0.099 0.000 0.947 7 K CA -0.568 55.791 56.287 0.121 0.000 0.819 7 K CB 1.628 34.176 32.500 0.080 0.000 1.109 7 K HN 0.479 nan 8.250 nan 0.000 0.429 8 V N 4.154 124.102 119.914 0.057 0.000 2.455 8 V HA 0.087 4.208 4.120 0.001 0.000 0.273 8 V C 1.046 177.149 176.094 0.016 0.000 1.045 8 V CA 0.069 62.377 62.300 0.013 0.000 0.976 8 V CB 0.971 32.775 31.823 -0.031 0.000 0.993 8 V HN 1.071 nan 8.190 nan 0.000 0.475 9 T N 1.122 115.682 114.554 0.011 0.000 2.975 9 T HA 0.350 4.701 4.350 0.001 0.000 0.257 9 T C 0.746 175.451 174.700 0.008 0.000 1.003 9 T CA 0.455 62.563 62.100 0.014 0.000 0.932 9 T CB 0.371 69.251 68.868 0.020 0.000 1.087 9 T HN 0.741 nan 8.240 nan 0.000 0.512 10 A N 2.172 124.993 122.820 0.001 0.000 2.488 10 A HA 0.288 4.609 4.320 0.001 0.000 0.249 10 A C 1.192 178.787 177.584 0.019 0.000 1.083 10 A CA -0.253 51.789 52.037 0.009 0.000 0.768 10 A CB 0.050 19.053 19.000 0.004 0.000 1.017 10 A HN 0.307 nan 8.150 nan 0.000 0.496 11 D N 1.870 122.283 120.400 0.022 0.000 2.104 11 D HA -0.147 4.493 4.640 0.001 0.000 0.194 11 D C 1.881 178.195 176.300 0.024 0.000 0.994 11 D CA 2.192 56.204 54.000 0.019 0.000 0.830 11 D CB -0.148 40.659 40.800 0.012 0.000 0.959 11 D HN 0.685 nan 8.370 nan 0.000 0.452 12 S N -0.037 115.693 115.700 0.051 0.000 2.671 12 S HA 0.377 4.848 4.470 0.001 0.000 0.220 12 S C 1.230 175.908 174.600 0.130 0.000 0.951 12 S CA 0.214 58.446 58.200 0.053 0.000 0.932 12 S CB 0.168 63.354 63.200 -0.024 0.000 0.777 12 S HN 0.447 nan 8.310 nan 0.000 0.508 13 G N 2.133 110.978 108.800 0.076 0.000 2.697 13 G HA2 -0.253 3.708 3.960 0.001 0.000 0.240 13 G HA3 -0.253 3.708 3.960 0.001 0.000 0.240 13 G C -0.352 174.580 174.900 0.053 0.000 1.346 13 G CA -0.213 44.908 45.100 0.034 0.000 0.887 13 G HN 0.603 nan 8.290 nan 0.000 0.569 14 I N 2.608 123.165 120.570 -0.022 0.000 2.241 14 I HA 0.312 4.482 4.170 0.001 0.000 0.294 14 I C 1.149 177.240 176.117 -0.044 0.000 1.145 14 I CA -0.462 60.780 61.300 -0.097 0.000 1.261 14 I CB -0.479 37.445 38.000 -0.127 0.000 1.475 14 I HN 0.661 nan 8.210 nan 0.000 0.533 15 H N 3.089 122.132 119.070 -0.045 0.000 2.748 15 H HA 0.629 5.185 4.556 0.000 0.000 0.288 15 H C 1.440 176.750 175.328 -0.030 0.000 1.539 15 H CA -0.409 55.619 56.048 -0.033 0.000 1.577 15 H CB 0.494 30.241 29.762 -0.025 0.000 1.721 15 H HN 0.308 nan 8.280 nan 0.000 0.869 16 A N -0.144 122.710 122.820 0.058 0.000 1.883 16 A HA -0.231 4.089 4.320 0.001 0.000 0.217 16 A C 2.401 179.927 177.584 -0.095 0.000 1.186 16 A CA 2.035 54.065 52.037 -0.012 0.000 0.624 16 A CB -1.042 17.986 19.000 0.048 0.000 0.822 16 A HN 0.781 nan 8.150 nan 0.000 0.444 17 R N -0.179 120.235 120.500 -0.142 0.000 2.088 17 R HA -0.116 4.225 4.340 0.001 0.000 0.232 17 R C -0.705 175.476 176.300 -0.198 0.000 1.136 17 R CA 1.940 57.956 56.100 -0.139 0.000 0.926 17 R CB -1.148 29.112 30.300 -0.067 0.000 0.837 17 R HN 0.421 nan 8.270 nan 0.000 0.429 18 P HA -0.109 nan 4.420 nan 0.000 0.216 18 P C 0.867 178.063 177.300 -0.173 0.000 1.150 18 P CA 1.937 64.892 63.100 -0.240 0.000 0.837 18 P CB -0.149 31.373 31.700 -0.296 0.000 0.786 19 A N -0.475 122.238 122.820 -0.178 0.000 1.972 19 A HA -0.143 4.178 4.320 0.001 0.000 0.219 19 A C 2.311 179.847 177.584 -0.079 0.000 1.169 19 A CA 2.240 54.210 52.037 -0.111 0.000 0.635 19 A CB -1.865 17.082 19.000 -0.089 0.000 0.810 19 A HN 0.181 nan 8.150 nan 0.000 0.446 20 T N -0.290 114.218 114.554 -0.078 0.000 2.777 20 T HA -0.095 4.256 4.350 0.001 0.000 0.266 20 T C 1.909 176.581 174.700 -0.047 0.000 1.040 20 T CA 1.493 63.563 62.100 -0.050 0.000 1.141 20 T CB -0.398 68.445 68.868 -0.042 0.000 0.868 20 T HN 0.192 nan 8.240 nan 0.000 0.444 21 V N 1.816 121.693 119.914 -0.061 0.000 2.287 21 V HA -0.168 3.953 4.120 0.001 0.000 0.248 21 V C 2.491 178.556 176.094 -0.048 0.000 1.053 21 V CA 1.616 63.885 62.300 -0.053 0.000 1.027 21 V CB -0.816 30.967 31.823 -0.066 0.000 0.646 21 V HN 0.438 nan 8.190 nan 0.000 0.447 22 L N -0.489 120.695 121.223 -0.065 0.000 2.046 22 L HA -0.138 4.203 4.340 0.001 0.000 0.208 22 L C 2.474 179.326 176.870 -0.029 0.000 1.077 22 L CA 1.062 55.865 54.840 -0.062 0.000 0.747 22 L CB -0.637 41.371 42.059 -0.085 0.000 0.896 22 L HN 0.194 nan 8.230 nan 0.000 0.432 23 V N -0.560 119.338 119.914 -0.026 0.000 2.427 23 V HA -0.259 3.861 4.120 0.001 0.000 0.248 23 V C 2.460 178.559 176.094 0.008 0.000 1.051 23 V CA 1.513 63.810 62.300 -0.006 0.000 1.048 23 V CB -0.434 31.382 31.823 -0.012 0.000 0.666 23 V HN 0.488 nan 8.190 nan 0.000 0.456 24 Q N -0.448 119.352 119.800 -0.000 0.000 2.124 24 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 24 Q C 2.309 178.325 176.000 0.026 0.000 0.977 24 Q CA 2.088 57.894 55.803 0.004 0.000 0.850 24 Q CB -0.341 28.392 28.738 -0.007 0.000 0.901 24 Q HN 0.645 nan 8.270 nan 0.000 0.429 25 T N 0.798 115.377 114.554 0.042 0.000 2.770 25 T HA -0.078 4.272 4.350 0.001 0.000 0.263 25 T C 1.962 176.790 174.700 0.214 0.000 1.039 25 T CA 1.105 63.272 62.100 0.111 0.000 1.142 25 T CB -0.281 68.636 68.868 0.081 0.000 0.868 25 T HN 0.372 nan 8.240 nan 0.000 0.435 26 A N 1.346 124.246 122.820 0.133 0.000 1.940 26 A HA -0.115 4.205 4.320 0.001 0.000 0.219 26 A C 2.507 180.218 177.584 0.212 0.000 1.176 26 A CA 2.033 54.172 52.037 0.170 0.000 0.631 26 A CB -1.079 17.960 19.000 0.066 0.000 0.814 26 A HN 0.457 nan 8.150 nan 0.000 0.446 27 S N -0.461 115.302 115.700 0.106 0.000 2.465 27 S HA -0.148 4.323 4.470 0.001 0.000 0.241 27 S C 1.620 176.216 174.600 -0.008 0.000 1.000 27 S CA 1.607 59.834 58.200 0.045 0.000 0.964 27 S CB -0.372 62.836 63.200 0.014 0.000 0.763 27 S HN 0.628 nan 8.310 nan 0.000 0.512 28 K N -0.383 119.984 120.400 -0.055 0.000 2.444 28 K HA 0.124 4.445 4.320 0.001 0.000 0.193 28 K C -0.652 175.575 176.600 -0.622 0.000 1.024 28 K CA 0.158 56.244 56.287 -0.336 0.000 1.077 28 K CB 0.217 32.450 32.500 -0.445 0.000 0.833 28 K HN 0.427 nan 8.250 nan 0.000 0.517 29 Y N -0.173 120.125 120.300 -0.003 0.000 2.549 29 Y HA 0.128 4.679 4.550 0.002 0.000 0.339 29 Y C 0.968 176.868 175.900 0.001 0.000 1.053 29 Y CA -1.069 57.032 58.100 0.000 0.000 1.105 29 Y CB 1.282 39.743 38.460 0.002 0.000 1.258 29 Y HN -0.150 nan 8.280 nan 0.000 0.478 30 D N 0.834 121.316 120.400 0.136 0.000 2.194 30 D HA 0.038 4.679 4.640 0.001 0.000 0.204 30 D C 0.844 177.197 176.300 0.088 0.000 0.964 30 D CA 0.630 54.678 54.000 0.079 0.000 0.846 30 D CB -0.108 40.723 40.800 0.052 0.000 0.962 30 D HN 0.591 nan 8.370 nan 0.000 0.490 31 A N 1.301 124.191 122.820 0.117 0.000 2.536 31 A HA -0.025 4.296 4.320 0.001 0.000 0.234 31 A C 0.218 177.840 177.584 0.063 0.000 1.076 31 A CA 0.131 52.212 52.037 0.073 0.000 0.769 31 A CB 0.225 19.259 19.000 0.056 0.000 1.020 31 A HN -0.067 nan 8.150 nan 0.000 0.508 32 D N 0.152 120.576 120.400 0.040 0.000 2.351 32 D HA 0.415 5.056 4.640 0.001 0.000 0.251 32 D C -0.585 175.732 176.300 0.029 0.000 1.137 32 D CA 0.367 54.387 54.000 0.033 0.000 0.879 32 D CB 1.272 42.087 40.800 0.025 0.000 1.181 32 D HN 0.147 nan 8.370 nan 0.000 0.448 33 V N 3.430 123.361 119.914 0.029 0.000 2.444 33 V HA 0.367 4.488 4.120 0.001 0.000 0.294 33 V C -0.116 175.991 176.094 0.021 0.000 1.022 33 V CA -0.835 61.476 62.300 0.020 0.000 0.850 33 V CB 1.550 33.383 31.823 0.018 0.000 0.992 33 V HN 0.425 nan 8.190 nan 0.000 0.426 34 N N 3.600 122.313 118.700 0.022 0.000 2.265 34 N HA 0.747 5.487 4.740 0.001 0.000 0.300 34 N C -1.394 174.138 175.510 0.036 0.000 1.148 34 N CA -0.776 52.290 53.050 0.027 0.000 0.772 34 N CB 2.823 41.327 38.487 0.029 0.000 1.434 34 N HN 0.564 nan 8.380 nan 0.000 0.481 35 L N 1.145 122.392 121.223 0.040 0.000 2.349 35 L HA 0.436 4.776 4.340 0.001 0.000 0.278 35 L C -0.915 176.000 176.870 0.076 0.000 0.996 35 L CA -0.438 54.435 54.840 0.055 0.000 0.825 35 L CB 1.253 43.332 42.059 0.034 0.000 1.243 35 L HN 0.590 nan 8.230 nan 0.000 0.412 36 E N 4.489 124.747 120.200 0.097 0.000 2.183 36 E HA 0.250 4.600 4.350 0.001 0.000 0.271 36 E C -2.234 174.480 176.600 0.190 0.000 0.919 36 E CA -0.475 55.990 56.400 0.109 0.000 0.781 36 E CB 2.202 31.944 29.700 0.071 0.000 1.140 36 E HN 0.543 nan 8.360 nan 0.000 0.402 37 Y N 4.508 124.821 120.300 0.022 0.000 2.362 37 Y HA 0.217 4.768 4.550 0.000 0.000 0.326 37 Y C -0.337 175.573 175.900 0.017 0.000 1.083 37 Y CA -0.992 57.122 58.100 0.022 0.000 1.073 37 Y CB 0.874 39.347 38.460 0.021 0.000 1.211 37 Y HN 0.767 nan 8.280 nan 0.000 0.433 38 N N 4.063 122.494 118.700 -0.449 0.000 2.727 38 N HA -0.183 4.557 4.740 0.001 0.000 0.249 38 N C 0.873 176.238 175.510 -0.241 0.000 1.048 38 N CA 2.327 55.077 53.050 -0.500 0.000 0.714 38 N CB -1.095 36.783 38.487 -1.015 0.000 0.959 38 N HN 1.681 nan 8.380 nan 0.000 0.544 39 G N -2.990 105.738 108.800 -0.121 0.000 2.199 39 G HA2 -0.302 3.659 3.960 0.001 0.000 0.254 39 G HA3 -0.302 3.659 3.960 0.001 0.000 0.254 39 G C -0.014 174.864 174.900 -0.036 0.000 0.982 39 G CA 0.591 45.653 45.100 -0.065 0.000 0.632 39 G HN 0.547 nan 8.290 nan 0.000 0.529 40 K N 0.690 121.073 120.400 -0.027 0.000 2.206 40 K HA 0.717 5.038 4.320 0.001 0.000 0.264 40 K C -0.019 176.610 176.600 0.048 0.000 0.967 40 K CA 0.025 56.322 56.287 0.017 0.000 0.844 40 K CB 1.799 34.321 32.500 0.037 0.000 1.099 40 K HN 0.401 nan 8.250 nan 0.000 0.441 41 T N 1.503 116.081 114.554 0.040 0.000 2.797 41 T HA 0.576 4.927 4.350 0.001 0.000 0.279 41 T C -0.275 174.449 174.700 0.040 0.000 0.991 41 T CA -0.684 61.441 62.100 0.043 0.000 0.979 41 T CB 1.083 69.970 68.868 0.031 0.000 0.943 41 T HN 0.553 nan 8.240 nan 0.000 0.444 42 V N 1.070 121.010 119.914 0.043 0.000 3.102 42 V HA 0.743 4.863 4.120 0.001 0.000 0.312 42 V C -0.516 175.595 176.094 0.027 0.000 1.135 42 V CA -1.315 61.005 62.300 0.034 0.000 1.022 42 V CB 2.167 34.011 31.823 0.035 0.000 1.056 42 V HN 0.674 nan 8.190 nan 0.000 0.436 43 N N 1.808 120.521 118.700 0.022 0.000 2.475 43 N HA 0.150 4.891 4.740 0.001 0.000 0.267 43 N C 0.260 175.779 175.510 0.016 0.000 1.169 43 N CA -0.312 52.749 53.050 0.019 0.000 0.947 43 N CB 1.124 39.621 38.487 0.017 0.000 1.061 43 N HN 0.833 nan 8.380 nan 0.000 0.466 44 L N 3.486 124.718 121.223 0.016 0.000 2.610 44 L HA 0.158 4.498 4.340 0.001 0.000 0.232 44 L C 0.989 177.865 176.870 0.011 0.000 1.149 44 L CA 1.095 55.940 54.840 0.008 0.000 0.872 44 L CB -0.474 41.588 42.059 0.005 0.000 0.992 44 L HN 0.573 nan 8.230 nan 0.000 0.447 45 K N -1.480 118.930 120.400 0.017 0.000 2.410 45 K HA 0.180 4.501 4.320 0.001 0.000 0.200 45 K C 0.329 176.935 176.600 0.010 0.000 1.023 45 K CA -0.019 56.279 56.287 0.018 0.000 1.149 45 K CB 0.349 32.864 32.500 0.025 0.000 0.859 45 K HN 0.174 nan 8.250 nan 0.000 0.514 46 S N 0.580 116.284 115.700 0.007 0.000 2.552 46 S HA 0.336 4.806 4.470 0.001 0.000 0.314 46 S C 0.856 175.456 174.600 -0.001 0.000 1.099 46 S CA -0.768 57.435 58.200 0.004 0.000 1.070 46 S CB 0.648 63.853 63.200 0.008 0.000 0.998 46 S HN 0.135 nan 8.310 nan 0.000 0.474 47 I N 3.838 124.405 120.570 -0.004 0.000 2.202 47 I HA -0.106 4.064 4.170 0.001 0.000 0.242 47 I C 2.279 178.393 176.117 -0.005 0.000 1.091 47 I CA 0.894 62.188 61.300 -0.010 0.000 1.368 47 I CB -0.243 37.751 38.000 -0.010 0.000 1.058 47 I HN 0.564 nan 8.210 nan 0.000 0.410 48 M N 1.224 120.824 119.600 0.001 0.000 2.159 48 M HA -0.066 4.415 4.480 0.001 0.000 0.263 48 M C 2.189 178.494 176.300 0.008 0.000 1.063 48 M CA 1.626 56.929 55.300 0.005 0.000 1.110 48 M CB -1.385 31.219 32.600 0.007 0.000 1.374 48 M HN 0.248 nan 8.290 nan 0.000 0.411 49 G N -1.038 107.767 108.800 0.008 0.000 2.491 49 G HA2 -0.186 3.775 3.960 0.001 0.000 0.218 49 G HA3 -0.186 3.775 3.960 0.001 0.000 0.218 49 G C 1.506 176.414 174.900 0.013 0.000 1.180 49 G CA 1.335 46.443 45.100 0.013 0.000 0.774 49 G HN 0.387 nan 8.290 nan 0.000 0.562 50 V N 0.328 120.243 119.914 0.002 0.000 2.427 50 V HA -0.135 3.986 4.120 0.001 0.000 0.248 50 V C 3.018 179.103 176.094 -0.015 0.000 1.051 50 V CA 1.356 63.649 62.300 -0.010 0.000 1.048 50 V CB -0.230 31.576 31.823 -0.028 0.000 0.666 50 V HN 0.243 nan 8.190 nan 0.000 0.456 51 V N 1.073 120.982 119.914 -0.009 0.000 2.427 51 V HA -0.209 3.912 4.120 0.001 0.000 0.248 51 V C 2.708 178.809 176.094 0.012 0.000 1.051 51 V CA 2.070 64.369 62.300 -0.001 0.000 1.048 51 V CB -0.734 31.093 31.823 0.008 0.000 0.666 51 V HN 0.783 nan 8.190 nan 0.000 0.456 52 S N 0.105 115.816 115.700 0.018 0.000 2.440 52 S HA -0.156 4.314 4.470 0.001 0.000 0.238 52 S C 1.838 176.464 174.600 0.043 0.000 1.010 52 S CA 1.457 59.675 58.200 0.029 0.000 0.972 52 S CB -0.643 62.574 63.200 0.029 0.000 0.774 52 S HN 0.573 nan 8.310 nan 0.000 0.501 53 L N 0.938 122.186 121.223 0.043 0.000 2.217 53 L HA 0.178 4.518 4.340 0.001 0.000 0.211 53 L C 1.882 178.790 176.870 0.063 0.000 1.107 53 L CA 0.445 55.334 54.840 0.082 0.000 0.783 53 L CB -1.259 40.852 42.059 0.087 0.000 0.919 53 L HN 0.598 nan 8.230 nan 0.000 0.442 54 G N 1.607 110.414 108.800 0.011 0.000 2.338 54 G HA2 -0.293 3.667 3.960 0.001 0.000 0.296 54 G HA3 -0.293 3.667 3.960 0.001 0.000 0.296 54 G C 0.082 174.946 174.900 -0.059 0.000 1.040 54 G CA -0.132 44.971 45.100 0.006 0.000 1.004 54 G HN 0.306 nan 8.290 nan 0.000 0.509 55 I N 0.713 121.169 120.570 -0.189 0.000 2.587 55 I HA 0.381 4.551 4.170 0.001 0.000 0.284 55 I C 1.000 176.999 176.117 -0.197 0.000 1.134 55 I CA 0.754 61.810 61.300 -0.406 0.000 1.410 55 I CB 0.736 38.451 38.000 -0.475 0.000 1.392 55 I HN 0.451 nan 8.210 nan 0.000 0.545 56 A N 6.634 129.354 122.820 -0.167 0.000 2.344 56 A HA 0.519 4.839 4.320 0.001 0.000 0.307 56 A C -0.273 177.287 177.584 -0.040 0.000 1.151 56 A CA -0.907 51.097 52.037 -0.055 0.000 0.842 56 A CB 0.837 19.832 19.000 -0.008 0.000 1.350 56 A HN 0.690 nan 8.150 nan 0.000 0.459 57 K N -0.414 119.981 120.400 -0.008 0.000 2.550 57 K HA 0.287 4.607 4.320 0.001 0.000 0.280 57 K C 1.137 177.748 176.600 0.017 0.000 0.987 57 K CA 1.616 57.905 56.287 0.004 0.000 1.048 57 K CB -0.199 32.307 32.500 0.011 0.000 0.879 57 K HN 1.882 nan 8.250 nan 0.000 0.491 58 G N 1.864 110.679 108.800 0.024 0.000 2.241 58 G HA2 -0.313 3.648 3.960 0.001 0.000 0.244 58 G HA3 -0.313 3.648 3.960 0.001 0.000 0.244 58 G C 0.230 175.168 174.900 0.064 0.000 0.998 58 G CA 0.088 45.212 45.100 0.041 0.000 0.621 58 G HN 1.013 nan 8.290 nan 0.000 0.519 59 A N 0.381 123.237 122.820 0.060 0.000 2.520 59 A HA 0.512 4.833 4.320 0.001 0.000 0.235 59 A C 0.474 178.135 177.584 0.128 0.000 1.065 59 A CA 1.153 53.263 52.037 0.121 0.000 0.764 59 A CB 0.295 19.277 19.000 -0.030 0.000 1.002 59 A HN 0.869 nan 8.150 nan 0.000 0.502 60 E N 0.996 121.319 120.200 0.204 0.000 2.179 60 E HA 0.598 4.949 4.350 0.001 0.000 0.275 60 E C -0.746 175.990 176.600 0.227 0.000 0.945 60 E CA -0.592 55.906 56.400 0.163 0.000 0.792 60 E CB 0.794 30.561 29.700 0.112 0.000 1.125 60 E HN 0.650 nan 8.360 nan 0.000 0.397 61 I N 0.067 120.754 120.570 0.195 0.000 2.828 61 I HA 0.566 4.736 4.170 0.001 0.000 0.302 61 I C -0.910 175.326 176.117 0.198 0.000 1.101 61 I CA -0.772 60.653 61.300 0.207 0.000 1.031 61 I CB 2.559 40.650 38.000 0.151 0.000 1.231 61 I HN 0.249 nan 8.210 nan 0.000 0.427 62 T N 5.490 120.142 114.554 0.164 0.000 2.829 62 T HA 0.646 4.997 4.350 0.001 0.000 0.280 62 T C -0.366 174.428 174.700 0.157 0.000 0.999 62 T CA -0.339 61.845 62.100 0.139 0.000 0.983 62 T CB 1.525 70.437 68.868 0.073 0.000 0.968 62 T HN 0.405 nan 8.240 nan 0.000 0.446 63 I N 2.966 123.659 120.570 0.205 0.000 2.433 63 I HA 0.475 4.646 4.170 0.001 0.000 0.292 63 I C 0.264 176.443 176.117 0.104 0.000 1.001 63 I CA -0.581 60.810 61.300 0.152 0.000 1.119 63 I CB 1.831 39.940 38.000 0.182 0.000 1.289 63 I HN 0.680 nan 8.210 nan 0.000 0.438 64 S N 4.799 120.534 115.700 0.058 0.000 2.600 64 S HA 0.938 5.408 4.470 0.001 0.000 0.300 64 S C -0.726 173.884 174.600 0.016 0.000 1.087 64 S CA -0.746 57.474 58.200 0.034 0.000 0.965 64 S CB 2.388 65.603 63.200 0.025 0.000 1.089 64 S HN 0.728 nan 8.310 nan 0.000 0.496 65 A N 1.083 123.905 122.820 0.002 0.000 2.414 65 A HA 0.840 5.160 4.320 0.001 0.000 0.306 65 A C -0.666 176.918 177.584 0.000 0.000 1.054 65 A CA -0.810 51.222 52.037 -0.009 0.000 0.724 65 A CB 1.613 20.587 19.000 -0.045 0.000 1.267 65 A HN 0.996 nan 8.150 nan 0.000 0.418 66 S N 0.414 116.119 115.700 0.009 0.000 2.733 66 S HA 0.871 5.342 4.470 0.001 0.000 0.294 66 S C 0.050 174.662 174.600 0.019 0.000 1.149 66 S CA -0.054 58.153 58.200 0.012 0.000 1.034 66 S CB 1.312 64.519 63.200 0.012 0.000 1.015 66 S HN 2.207 nan 8.310 nan 0.000 0.486 67 G N 1.337 110.149 108.800 0.020 0.000 2.351 67 G HA2 0.497 4.457 3.960 0.001 0.000 0.279 67 G HA3 0.497 4.457 3.960 0.001 0.000 0.279 67 G C 0.339 175.257 174.900 0.031 0.000 1.297 67 G CA -0.064 45.053 45.100 0.028 0.000 0.886 67 G HN 0.824 nan 8.290 nan 0.000 0.493 68 A N -0.620 122.224 122.820 0.039 0.000 2.014 68 A HA 0.223 4.544 4.320 0.001 0.000 0.218 68 A C 1.406 179.022 177.584 0.054 0.000 1.163 68 A CA 2.488 54.550 52.037 0.040 0.000 0.652 68 A CB -0.328 18.694 19.000 0.037 0.000 0.808 68 A HN 1.002 nan 8.150 nan 0.000 0.449 69 D N -0.668 119.781 120.400 0.081 0.000 2.670 69 D HA 0.026 4.667 4.640 0.001 0.000 0.255 69 D C 0.908 177.235 176.300 0.045 0.000 1.286 69 D CA 0.367 54.434 54.000 0.112 0.000 0.830 69 D CB -0.680 40.260 40.800 0.233 0.000 1.065 69 D HN 0.715 nan 8.370 nan 0.000 0.486 70 E N 1.083 121.291 120.200 0.013 0.000 2.110 70 E HA -0.263 4.088 4.350 0.001 0.000 0.193 70 E C 0.661 177.224 176.600 -0.061 0.000 0.988 70 E CA 1.100 57.482 56.400 -0.031 0.000 0.804 70 E CB -0.408 29.286 29.700 -0.010 0.000 0.745 70 E HN 0.201 nan 8.360 nan 0.000 0.458 71 N N 0.735 119.415 118.700 -0.034 0.000 2.300 71 N HA -0.086 4.655 4.740 0.001 0.000 0.179 71 N C 1.336 176.813 175.510 -0.055 0.000 1.016 71 N CA 1.212 54.242 53.050 -0.034 0.000 0.876 71 N CB 0.013 38.492 38.487 -0.013 0.000 0.979 71 N HN 0.195 nan 8.380 nan 0.000 0.432 72 D N 0.397 120.765 120.400 -0.053 0.000 2.213 72 D HA 0.121 4.762 4.640 0.001 0.000 0.205 72 D C 1.874 178.010 176.300 -0.274 0.000 0.961 72 D CA 0.672 54.640 54.000 -0.053 0.000 0.853 72 D CB -0.071 40.773 40.800 0.072 0.000 0.967 72 D HN 0.204 nan 8.370 nan 0.000 0.496 73 A N 0.493 123.000 122.820 -0.522 0.000 1.917 73 A HA -0.167 4.154 4.320 0.001 0.000 0.219 73 A C 2.366 179.662 177.584 -0.479 0.000 1.182 73 A CA 1.126 52.550 52.037 -1.022 0.000 0.633 73 A CB -0.951 17.610 19.000 -0.731 0.000 0.819 73 A HN 0.390 nan 8.150 nan 0.000 0.448 74 L N -0.763 120.319 121.223 -0.235 0.000 2.056 74 L HA -0.209 4.131 4.340 0.001 0.000 0.207 74 L C 2.421 179.270 176.870 -0.036 0.000 1.078 74 L CA 1.632 56.422 54.840 -0.084 0.000 0.749 74 L CB -0.547 41.497 42.059 -0.025 0.000 0.901 74 L HN 0.566 nan 8.230 nan 0.000 0.433 75 N N -0.492 118.175 118.700 -0.055 0.000 2.106 75 N HA -0.178 4.562 4.740 0.001 0.000 0.188 75 N C 1.917 177.414 175.510 -0.021 0.000 1.029 75 N CA 1.048 54.091 53.050 -0.011 0.000 0.848 75 N CB -0.115 38.367 38.487 -0.009 0.000 1.007 75 N HN 0.306 nan 8.380 nan 0.000 0.423 76 A N 1.569 124.349 122.820 -0.065 0.000 1.892 76 A HA -0.170 4.151 4.320 0.001 0.000 0.218 76 A C 2.181 179.736 177.584 -0.048 0.000 1.188 76 A CA 1.345 53.364 52.037 -0.030 0.000 0.631 76 A CB -0.931 18.071 19.000 0.003 0.000 0.822 76 A HN 0.196 nan 8.150 nan 0.000 0.447 77 L N -1.029 120.137 121.223 -0.095 0.000 2.093 77 L HA -0.189 4.151 4.340 0.001 0.000 0.208 77 L C 2.636 179.400 176.870 -0.177 0.000 1.085 77 L CA 1.749 56.516 54.840 -0.122 0.000 0.755 77 L CB -0.442 41.536 42.059 -0.134 0.000 0.904 77 L HN 0.653 nan 8.230 nan 0.000 0.435 78 E N 0.559 120.706 120.200 -0.089 0.000 2.038 78 E HA -0.290 4.061 4.350 0.001 0.000 0.195 78 E C 2.244 178.816 176.600 -0.046 0.000 1.000 78 E CA 1.899 58.276 56.400 -0.038 0.000 0.803 78 E CB 0.037 29.867 29.700 0.217 0.000 0.750 78 E HN 0.481 nan 8.360 nan 0.000 0.448 79 E N 0.175 120.367 120.200 -0.015 0.000 2.085 79 E HA -0.204 4.147 4.350 0.001 0.000 0.194 79 E C 2.050 178.627 176.600 -0.038 0.000 0.994 79 E CA 1.831 58.224 56.400 -0.011 0.000 0.801 79 E CB -1.530 28.172 29.700 0.003 0.000 0.743 79 E HN 0.416 nan 8.360 nan 0.000 0.453 80 T N 0.008 114.527 114.554 -0.058 0.000 2.635 80 T HA -0.203 4.148 4.350 0.001 0.000 0.267 80 T C 2.167 176.811 174.700 -0.094 0.000 1.040 80 T CA 1.934 63.994 62.100 -0.066 0.000 1.156 80 T CB -0.324 68.502 68.868 -0.069 0.000 0.863 80 T HN 0.476 nan 8.240 nan 0.000 0.430 81 M N 0.537 120.044 119.600 -0.155 0.000 2.117 81 M HA -0.042 4.438 4.480 0.001 0.000 0.262 81 M C 0.777 177.009 176.300 -0.112 0.000 1.065 81 M CA 1.509 56.691 55.300 -0.196 0.000 1.114 81 M CB -0.085 32.271 32.600 -0.407 0.000 1.361 81 M HN 0.057 nan 8.290 nan 0.000 0.408 85 G N 2.098 110.883 108.800 -0.026 0.000 2.155 85 G HA2 -0.332 3.629 3.960 0.001 0.000 0.257 85 G HA3 -0.332 3.629 3.960 0.001 0.000 0.257 85 G C 0.735 175.621 174.900 -0.023 0.000 0.983 85 G CA 0.561 45.651 45.100 -0.015 0.000 0.676 85 G HN 0.338 nan 8.290 nan 0.000 0.528 86 L N -0.527 120.669 121.223 -0.046 0.000 2.072 86 L HA 0.384 4.725 4.340 0.001 0.000 0.205 86 L C 1.501 178.341 176.870 -0.050 0.000 1.079 86 L CA 2.004 56.807 54.840 -0.062 0.000 0.752 86 L CB -0.171 41.826 42.059 -0.103 0.000 0.906 86 L HN 0.641 nan 8.230 nan 0.000 0.436 87 G N -1.230 107.541 108.800 -0.048 0.000 2.523 87 G HA2 0.492 4.453 3.960 0.001 0.000 0.291 87 G HA3 0.492 4.453 3.960 0.001 0.000 0.291 87 G C -1.859 173.078 174.900 0.061 0.000 1.450 87 G CA -0.536 44.566 45.100 0.002 0.000 0.790 87 G HN 0.192 nan 8.290 nan 0.000 0.496 88 E N 0.000 120.303 120.200 0.171 0.000 2.725 88 E HA 0.000 4.351 4.350 0.001 0.000 0.291 88 E CA 0.000 56.544 56.400 0.240 0.000 0.976 88 E CB 0.000 29.772 29.700 0.120 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440