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 1s3t_1_A DATA FIRST_RESID 2 DATA SEQUENCE HLNPAEKEKL QIFLASELLL RRKARGLKLN YPEAVAIITS FIMEGARDGK DATA SEQUENCE TVAMLMEEGK HVLTRDDVME GVPEMIDDIQ AEATFPDGTK LVTVHNPIS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.324 175.328 -0.007 0.000 0.993 2 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 2 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 3 L N 1.914 123.169 121.223 0.054 0.000 2.455 3 L HA 0.111 4.451 4.340 0.000 0.000 0.272 3 L C 0.767 177.652 176.870 0.025 0.000 1.174 3 L CA -0.128 54.732 54.840 0.032 0.000 0.869 3 L CB 0.222 42.289 42.059 0.013 0.000 1.130 3 L HN 0.485 nan 8.230 nan 0.000 0.474 4 N N 3.814 122.530 118.700 0.027 0.000 2.478 4 N HA 0.367 5.107 4.740 0.000 0.000 0.275 4 N C -2.227 173.292 175.510 0.014 0.000 1.221 4 N CA -2.117 50.946 53.050 0.021 0.000 0.979 4 N CB 0.108 38.611 38.487 0.026 0.000 1.202 4 N HN 0.093 nan 8.380 nan 0.000 0.564 5 P HA -0.136 nan 4.420 nan 0.000 0.216 5 P C 0.971 178.279 177.300 0.013 0.000 1.153 5 P CA 2.448 65.555 63.100 0.012 0.000 0.858 5 P CB -0.112 31.595 31.700 0.011 0.000 0.789 6 A N -0.285 122.544 122.820 0.014 0.000 1.930 6 A HA -0.218 4.102 4.320 0.000 0.000 0.217 6 A C 2.146 179.738 177.584 0.013 0.000 1.175 6 A CA 1.616 53.662 52.037 0.015 0.000 0.627 6 A CB -1.143 17.866 19.000 0.016 0.000 0.815 6 A HN 0.177 nan 8.150 nan 0.000 0.443 7 E N -0.107 120.099 120.200 0.010 0.000 2.077 7 E HA -0.195 4.155 4.350 0.000 0.000 0.193 7 E C 2.043 178.649 176.600 0.010 0.000 0.989 7 E CA 1.447 57.850 56.400 0.005 0.000 0.800 7 E CB -0.139 29.563 29.700 0.003 0.000 0.746 7 E HN 0.581 nan 8.360 nan 0.000 0.452 8 K N 0.717 121.125 120.400 0.013 0.000 2.057 8 K HA -0.163 4.157 4.320 0.000 0.000 0.207 8 K C 2.100 178.714 176.600 0.023 0.000 1.049 8 K CA 1.167 57.465 56.287 0.017 0.000 0.931 8 K CB -0.004 32.504 32.500 0.013 0.000 0.714 8 K HN 0.118 nan 8.250 nan 0.000 0.440 9 E N 0.616 120.829 120.200 0.021 0.000 2.106 9 E HA -0.143 4.207 4.350 0.000 0.000 0.192 9 E C 1.720 178.339 176.600 0.032 0.000 0.984 9 E CA 1.048 57.462 56.400 0.025 0.000 0.806 9 E CB 0.176 29.889 29.700 0.021 0.000 0.750 9 E HN 0.202 nan 8.360 nan 0.000 0.458 10 K N 0.363 120.782 120.400 0.031 0.000 2.296 10 K HA 0.001 4.321 4.320 0.000 0.000 0.200 10 K C 2.067 178.708 176.600 0.068 0.000 1.048 10 K CA 0.214 56.525 56.287 0.039 0.000 0.966 10 K CB 0.107 32.619 32.500 0.021 0.000 0.754 10 K HN 0.093 nan 8.250 nan 0.000 0.466 11 L N 1.082 122.344 121.223 0.066 0.000 2.079 11 L HA -0.248 4.092 4.340 0.000 0.000 0.210 11 L C 2.272 179.230 176.870 0.147 0.000 1.081 11 L CA 1.092 56.002 54.840 0.117 0.000 0.752 11 L CB -0.271 41.839 42.059 0.084 0.000 0.896 11 L HN 0.239 nan 8.230 nan 0.000 0.433 12 Q N -0.391 119.459 119.800 0.084 0.000 2.230 12 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 12 Q C 2.222 178.250 176.000 0.046 0.000 0.963 12 Q CA 1.233 57.068 55.803 0.055 0.000 0.866 12 Q CB -0.098 28.660 28.738 0.033 0.000 0.931 12 Q HN 0.582 nan 8.270 nan 0.000 0.452 13 I N 0.013 120.623 120.570 0.067 0.000 2.202 13 I HA -0.249 3.921 4.170 0.000 0.000 0.242 13 I C 2.146 178.314 176.117 0.085 0.000 1.091 13 I CA 0.987 62.322 61.300 0.059 0.000 1.368 13 I CB -0.384 37.654 38.000 0.065 0.000 1.058 13 I HN 0.044 nan 8.210 nan 0.000 0.410 14 F N 1.642 121.586 119.950 -0.009 0.000 2.095 14 F HA -0.271 4.256 4.527 0.000 0.000 0.298 14 F C 2.171 177.968 175.800 -0.006 0.000 1.104 14 F CA 1.597 59.592 58.000 -0.009 0.000 1.232 14 F CB -0.457 38.535 39.000 -0.014 0.000 0.987 14 F HN -0.038 nan 8.300 nan 0.000 0.475 15 L N 1.012 122.129 121.223 -0.177 0.000 2.046 15 L HA -0.041 4.299 4.340 0.000 0.000 0.208 15 L C 2.453 179.194 176.870 -0.216 0.000 1.077 15 L CA 2.199 56.879 54.840 -0.266 0.000 0.747 15 L CB -1.531 40.481 42.059 -0.079 0.000 0.896 15 L HN 0.190 nan 8.230 nan 0.000 0.432 16 A N -1.812 120.937 122.820 -0.118 0.000 1.969 16 A HA -0.192 4.128 4.320 0.000 0.000 0.218 16 A C 2.517 180.037 177.584 -0.106 0.000 1.169 16 A CA 1.734 53.718 52.037 -0.088 0.000 0.635 16 A CB -0.990 17.981 19.000 -0.048 0.000 0.810 16 A HN 0.538 nan 8.150 nan 0.000 0.445 17 S N -0.667 114.960 115.700 -0.122 0.000 2.368 17 S HA -0.160 4.310 4.470 0.000 0.000 0.225 17 S C 1.956 176.465 174.600 -0.152 0.000 1.030 17 S CA 1.492 59.630 58.200 -0.103 0.000 0.999 17 S CB -0.337 62.834 63.200 -0.048 0.000 0.844 17 S HN 0.563 nan 8.310 nan 0.000 0.459 18 E N 0.925 120.951 120.200 -0.290 0.000 2.077 18 E HA -0.114 4.236 4.350 0.000 0.000 0.193 18 E C 2.113 178.618 176.600 -0.158 0.000 0.989 18 E CA 0.900 57.138 56.400 -0.271 0.000 0.800 18 E CB -0.692 28.743 29.700 -0.442 0.000 0.746 18 E HN 0.484 nan 8.360 nan 0.000 0.452 19 L N 1.230 122.366 121.223 -0.146 0.000 1.990 19 L HA -0.217 4.123 4.340 0.000 0.000 0.213 19 L C 2.769 179.599 176.870 -0.067 0.000 1.072 19 L CA 2.234 57.020 54.840 -0.090 0.000 0.755 19 L CB -1.061 40.951 42.059 -0.078 0.000 0.889 19 L HN 0.175 nan 8.230 nan 0.000 0.432 20 L N -1.620 119.562 121.223 -0.068 0.000 2.046 20 L HA -0.109 4.231 4.340 0.000 0.000 0.208 20 L C 2.590 179.436 176.870 -0.041 0.000 1.077 20 L CA 2.433 57.243 54.840 -0.049 0.000 0.747 20 L CB -1.731 40.298 42.059 -0.051 0.000 0.896 20 L HN 0.463 nan 8.230 nan 0.000 0.432 21 L N -1.370 119.825 121.223 -0.046 0.000 2.093 21 L HA -0.168 4.172 4.340 0.000 0.000 0.208 21 L C 3.128 179.982 176.870 -0.027 0.000 1.085 21 L CA 1.268 56.090 54.840 -0.030 0.000 0.755 21 L CB -0.499 41.545 42.059 -0.025 0.000 0.904 21 L HN 0.442 nan 8.230 nan 0.000 0.435 22 R N -0.177 120.300 120.500 -0.037 0.000 2.096 22 R HA -0.146 4.194 4.340 0.000 0.000 0.235 22 R C 2.430 178.716 176.300 -0.023 0.000 1.127 22 R CA 1.286 57.369 56.100 -0.029 0.000 0.968 22 R CB -0.244 30.034 30.300 -0.036 0.000 0.861 22 R HN 0.372 nan 8.270 nan 0.000 0.440 23 R N 0.526 121.011 120.500 -0.025 0.000 2.075 23 R HA -0.104 4.236 4.340 0.000 0.000 0.232 23 R C 2.309 178.600 176.300 -0.015 0.000 1.126 23 R CA 1.241 57.330 56.100 -0.019 0.000 0.963 23 R CB -0.186 30.102 30.300 -0.020 0.000 0.858 23 R HN 0.112 nan 8.270 nan 0.000 0.435 24 K N 0.791 121.181 120.400 -0.016 0.000 2.063 24 K HA -0.134 4.186 4.320 0.000 0.000 0.208 24 K C 2.001 178.596 176.600 -0.009 0.000 1.048 24 K CA 1.522 57.802 56.287 -0.012 0.000 0.928 24 K CB -0.104 32.388 32.500 -0.014 0.000 0.713 24 K HN 0.168 nan 8.250 nan 0.000 0.442 25 A N 1.942 124.757 122.820 -0.009 0.000 2.019 25 A HA -0.160 4.160 4.320 0.000 0.000 0.219 25 A C 1.801 179.382 177.584 -0.005 0.000 1.164 25 A CA 1.464 53.498 52.037 -0.006 0.000 0.644 25 A CB -0.490 18.507 19.000 -0.005 0.000 0.805 25 A HN 0.550 nan 8.150 nan 0.000 0.449 26 R N -1.398 119.098 120.500 -0.007 0.000 2.356 26 R HA 0.360 4.700 4.340 0.000 0.000 0.234 26 R C 0.940 177.237 176.300 -0.005 0.000 0.929 26 R CA 0.666 56.763 56.100 -0.006 0.000 1.084 26 R CB -0.451 29.845 30.300 -0.006 0.000 1.105 26 R HN 0.706 nan 8.270 nan 0.000 0.515 27 G N 1.039 109.836 108.800 -0.005 0.000 2.148 27 G HA2 -0.202 3.758 3.960 0.000 0.000 0.203 27 G HA3 -0.202 3.758 3.960 0.000 0.000 0.203 27 G C -0.130 174.768 174.900 -0.004 0.000 0.993 27 G CA -0.369 44.729 45.100 -0.004 0.000 0.661 27 G HN 0.184 nan 8.290 nan 0.000 0.518 28 L N 1.114 122.334 121.223 -0.005 0.000 2.326 28 L HA 0.397 4.737 4.340 0.000 0.000 0.278 28 L C 0.960 177.827 176.870 -0.004 0.000 1.092 28 L CA -0.867 53.971 54.840 -0.004 0.000 0.810 28 L CB 0.989 43.045 42.059 -0.005 0.000 1.153 28 L HN -0.002 nan 8.230 nan 0.000 0.439 29 K N 3.912 124.311 120.400 -0.002 0.000 2.416 29 K HA 0.327 4.647 4.320 0.000 0.000 0.283 29 K C -0.058 176.542 176.600 -0.000 0.000 1.037 29 K CA -0.308 55.979 56.287 -0.001 0.000 0.995 29 K CB 0.239 32.740 32.500 0.002 0.000 0.938 29 K HN 0.381 nan 8.250 nan 0.000 0.475 30 L N 3.234 124.454 121.223 -0.004 0.000 2.417 30 L HA 0.289 4.629 4.340 0.000 0.000 0.268 30 L C 1.045 177.919 176.870 0.008 0.000 1.158 30 L CA -0.641 54.195 54.840 -0.006 0.000 0.819 30 L CB 0.500 42.548 42.059 -0.019 0.000 1.112 30 L HN 0.798 nan 8.230 nan 0.000 0.458 31 N N 0.470 119.179 118.700 0.015 0.000 2.566 31 N HA 0.008 4.748 4.740 0.000 0.000 0.299 31 N C 0.629 176.177 175.510 0.064 0.000 1.277 31 N CA -0.397 52.683 53.050 0.051 0.000 0.965 31 N CB 0.064 38.585 38.487 0.057 0.000 1.142 31 N HN 0.567 nan 8.380 nan 0.000 0.596 32 Y N 0.388 120.683 120.300 -0.009 0.000 2.089 32 Y HA 0.029 4.579 4.550 0.000 0.000 0.282 32 Y C -0.890 175.005 175.900 -0.007 0.000 1.139 32 Y CA 2.297 60.393 58.100 -0.008 0.000 1.123 32 Y CB -1.328 37.128 38.460 -0.006 0.000 0.980 32 Y HN 0.457 nan 8.280 nan 0.000 0.493 33 P HA -0.174 nan 4.420 nan 0.000 0.216 33 P C 0.892 178.107 177.300 -0.141 0.000 1.150 33 P CA 2.169 65.193 63.100 -0.128 0.000 0.837 33 P CB -0.063 31.658 31.700 0.036 0.000 0.786 34 E N 0.160 120.309 120.200 -0.085 0.000 2.051 34 E HA -0.123 4.227 4.350 0.000 0.000 0.192 34 E C 2.310 178.852 176.600 -0.097 0.000 0.991 34 E CA 1.302 57.659 56.400 -0.072 0.000 0.799 34 E CB -0.616 29.059 29.700 -0.041 0.000 0.748 34 E HN 0.164 nan 8.360 nan 0.000 0.449 35 A N 0.941 123.688 122.820 -0.122 0.000 1.877 35 A HA -0.167 4.153 4.320 0.000 0.000 0.216 35 A C 2.530 180.018 177.584 -0.160 0.000 1.186 35 A CA 1.360 53.321 52.037 -0.127 0.000 0.620 35 A CB -0.799 18.128 19.000 -0.121 0.000 0.822 35 A HN 0.125 nan 8.150 nan 0.000 0.443 36 V N -0.079 119.677 119.914 -0.263 0.000 2.287 36 V HA -0.278 3.842 4.120 0.000 0.000 0.248 36 V C 3.069 179.087 176.094 -0.127 0.000 1.053 36 V CA 2.065 64.219 62.300 -0.244 0.000 1.027 36 V CB -1.330 30.263 31.823 -0.383 0.000 0.646 36 V HN 0.633 nan 8.190 nan 0.000 0.447 37 A N -0.171 122.583 122.820 -0.110 0.000 1.877 37 A HA -0.192 4.128 4.320 0.000 0.000 0.216 37 A C 2.200 179.771 177.584 -0.021 0.000 1.186 37 A CA 2.042 54.047 52.037 -0.054 0.000 0.620 37 A CB -0.569 18.398 19.000 -0.056 0.000 0.822 37 A HN 0.502 nan 8.150 nan 0.000 0.443 38 I N -0.460 120.092 120.570 -0.031 0.000 2.179 38 I HA -0.276 3.894 4.170 0.000 0.000 0.242 38 I C 2.308 178.453 176.117 0.047 0.000 1.088 38 I CA 1.550 62.853 61.300 0.005 0.000 1.357 38 I CB -0.304 37.684 38.000 -0.020 0.000 1.051 38 I HN 0.312 nan 8.210 nan 0.000 0.409 39 I N -0.035 120.535 120.570 0.001 0.000 2.315 39 I HA -0.233 3.937 4.170 0.000 0.000 0.248 39 I C 2.496 178.672 176.117 0.098 0.000 1.117 39 I CA 1.299 62.611 61.300 0.020 0.000 1.404 39 I CB -0.550 37.420 38.000 -0.049 0.000 1.071 39 I HN 0.209 nan 8.210 nan 0.000 0.419 40 T N -0.367 114.218 114.554 0.051 0.000 2.708 40 T HA -0.217 4.133 4.350 0.000 0.000 0.266 40 T C 2.117 176.872 174.700 0.092 0.000 1.037 40 T CA 1.973 64.108 62.100 0.059 0.000 1.146 40 T CB -0.293 68.588 68.868 0.023 0.000 0.865 40 T HN 0.310 nan 8.240 nan 0.000 0.435 41 S N 0.358 116.121 115.700 0.106 0.000 2.382 41 S HA -0.087 4.383 4.470 0.000 0.000 0.228 41 S C 1.765 176.442 174.600 0.129 0.000 1.027 41 S CA 0.921 59.197 58.200 0.126 0.000 0.991 41 S CB -0.613 62.685 63.200 0.163 0.000 0.823 41 S HN 0.467 nan 8.310 nan 0.000 0.469 42 F N 1.918 121.883 119.950 0.024 0.000 2.126 42 F HA -0.083 4.444 4.527 0.000 0.000 0.299 42 F C 1.800 177.601 175.800 0.002 0.000 1.096 42 F CA 1.739 59.749 58.000 0.017 0.000 1.255 42 F CB -0.326 38.683 39.000 0.016 0.000 0.997 42 F HN 0.235 nan 8.300 nan 0.000 0.479 43 I N -0.184 120.497 120.570 0.186 0.000 2.179 43 I HA -0.361 3.809 4.170 0.000 0.000 0.242 43 I C 2.442 178.515 176.117 -0.075 0.000 1.088 43 I CA 1.588 62.940 61.300 0.086 0.000 1.357 43 I CB -0.454 37.626 38.000 0.132 0.000 1.051 43 I HN 0.201 nan 8.210 nan 0.000 0.409 44 M N -0.265 119.297 119.600 -0.063 0.000 2.175 44 M HA -0.162 4.318 4.480 0.000 0.000 0.264 44 M C 2.140 178.315 176.300 -0.209 0.000 1.063 44 M CA 1.434 56.656 55.300 -0.129 0.000 1.119 44 M CB -0.411 32.151 32.600 -0.062 0.000 1.377 44 M HN 0.131 nan 8.290 nan 0.000 0.415 45 E N 0.298 120.383 120.200 -0.192 0.000 2.150 45 E HA -0.059 4.291 4.350 0.000 0.000 0.193 45 E C 2.146 178.561 176.600 -0.308 0.000 0.985 45 E CA 1.290 57.551 56.400 -0.232 0.000 0.814 45 E CB -0.611 28.977 29.700 -0.186 0.000 0.752 45 E HN 0.569 nan 8.360 nan 0.000 0.466 46 G N 1.232 109.799 108.800 -0.389 0.000 2.418 46 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 46 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 46 G C 1.744 176.453 174.900 -0.317 0.000 1.158 46 G CA 1.230 46.113 45.100 -0.362 0.000 0.771 46 G HN 0.395 nan 8.290 nan 0.000 0.545 47 A N 0.825 123.357 122.820 -0.480 0.000 1.902 47 A HA -0.029 4.291 4.320 0.000 0.000 0.217 47 A C 2.332 179.575 177.584 -0.568 0.000 1.181 47 A CA 2.130 53.597 52.037 -0.949 0.000 0.623 47 A CB -0.410 17.669 19.000 -1.534 0.000 0.818 47 A HN 0.318 nan 8.150 nan 0.000 0.443 48 R N 0.542 120.811 120.500 -0.385 0.000 2.105 48 R HA -0.127 4.213 4.340 0.000 0.000 0.239 48 R C 0.994 177.181 176.300 -0.187 0.000 1.135 48 R CA 1.957 57.906 56.100 -0.252 0.000 0.967 48 R CB -0.625 29.547 30.300 -0.213 0.000 0.861 48 R HN 0.469 nan 8.270 nan 0.000 0.442 49 D N -1.092 119.196 120.400 -0.186 0.000 2.312 49 D HA 0.062 4.702 4.640 0.000 0.000 0.211 49 D C 0.925 177.174 176.300 -0.085 0.000 0.964 49 D CA 1.406 55.330 54.000 -0.127 0.000 0.877 49 D CB 0.080 40.801 40.800 -0.131 0.000 0.924 49 D HN 0.504 nan 8.370 nan 0.000 0.515 50 G N 0.729 109.476 108.800 -0.088 0.000 2.144 50 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 50 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 50 G C 0.259 175.192 174.900 0.054 0.000 0.988 50 G CA -0.199 44.898 45.100 -0.005 0.000 0.659 50 G HN 0.288 nan 8.290 nan 0.000 0.522 51 K N 1.077 121.501 120.400 0.040 0.000 2.276 51 K HA 0.456 4.776 4.320 0.000 0.000 0.259 51 K C 1.325 178.066 176.600 0.235 0.000 1.001 51 K CA 0.533 56.878 56.287 0.097 0.000 0.927 51 K CB 0.383 32.917 32.500 0.058 0.000 0.969 51 K HN 0.387 nan 8.250 nan 0.000 0.490 52 T N -2.421 112.236 114.554 0.172 0.000 2.849 52 T HA 0.090 4.440 4.350 0.000 0.000 0.284 52 T C 1.482 176.274 174.700 0.154 0.000 1.004 52 T CA -0.981 61.201 62.100 0.138 0.000 1.021 52 T CB 1.012 69.912 68.868 0.054 0.000 1.013 52 T HN 0.196 nan 8.240 nan 0.000 0.527 53 V N 1.584 121.475 119.914 -0.038 0.000 2.287 53 V HA -0.161 3.959 4.120 0.000 0.000 0.248 53 V C 3.087 179.206 176.094 0.042 0.000 1.053 53 V CA 2.418 64.687 62.300 -0.052 0.000 1.027 53 V CB -1.623 30.065 31.823 -0.225 0.000 0.646 53 V HN 1.087 nan 8.190 nan 0.000 0.447 54 A N -0.919 121.916 122.820 0.026 0.000 1.933 54 A HA -0.240 4.080 4.320 0.000 0.000 0.218 54 A C 2.239 179.871 177.584 0.080 0.000 1.175 54 A CA 2.187 54.253 52.037 0.048 0.000 0.628 54 A CB -0.488 18.530 19.000 0.031 0.000 0.814 54 A HN 0.502 nan 8.150 nan 0.000 0.444 55 M N -0.760 118.895 119.600 0.092 0.000 2.117 55 M HA -0.112 4.368 4.480 0.000 0.000 0.262 55 M C 1.966 178.357 176.300 0.152 0.000 1.065 55 M CA 1.430 56.797 55.300 0.112 0.000 1.114 55 M CB -0.379 32.285 32.600 0.107 0.000 1.361 55 M HN 0.385 nan 8.290 nan 0.000 0.408 56 L N -0.987 120.338 121.223 0.170 0.000 2.240 56 L HA -0.107 4.233 4.340 0.000 0.000 0.211 56 L C 2.419 179.399 176.870 0.182 0.000 1.106 56 L CA 0.628 55.596 54.840 0.213 0.000 0.793 56 L CB -0.430 41.765 42.059 0.227 0.000 0.927 56 L HN 0.358 nan 8.230 nan 0.000 0.446 57 M N -0.468 119.216 119.600 0.139 0.000 2.159 57 M HA -0.209 4.271 4.480 0.000 0.000 0.263 57 M C 2.020 178.390 176.300 0.117 0.000 1.063 57 M CA 1.791 57.162 55.300 0.118 0.000 1.110 57 M CB -0.301 32.367 32.600 0.113 0.000 1.374 57 M HN 0.244 nan 8.290 nan 0.000 0.411 58 E N 0.100 120.379 120.200 0.132 0.000 2.016 58 E HA -0.149 4.201 4.350 0.000 0.000 0.190 58 E C 1.911 178.637 176.600 0.210 0.000 0.985 58 E CA 0.986 57.479 56.400 0.156 0.000 0.802 58 E CB -0.115 29.675 29.700 0.150 0.000 0.762 58 E HN 0.516 nan 8.360 nan 0.000 0.448 59 E N 0.379 120.715 120.200 0.226 0.000 2.118 59 E HA -0.150 4.200 4.350 0.000 0.000 0.195 59 E C 2.166 178.823 176.600 0.094 0.000 0.992 59 E CA 0.858 57.411 56.400 0.255 0.000 0.804 59 E CB -0.224 29.715 29.700 0.398 0.000 0.741 59 E HN 0.317 nan 8.360 nan 0.000 0.458 60 G N 1.301 110.155 108.800 0.089 0.000 2.470 60 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 60 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 60 G C 1.344 176.160 174.900 -0.141 0.000 1.121 60 G CA 0.415 45.489 45.100 -0.042 0.000 0.766 60 G HN 0.141 nan 8.290 nan 0.000 0.553 61 K N -0.098 120.200 120.400 -0.170 0.000 2.487 61 K HA 0.077 4.397 4.320 0.000 0.000 0.192 61 K C 0.691 176.944 176.600 -0.579 0.000 1.027 61 K CA 0.306 56.382 56.287 -0.351 0.000 1.054 61 K CB 0.118 32.378 32.500 -0.399 0.000 0.824 61 K HN 0.426 nan 8.250 nan 0.000 0.510 62 H N -1.144 117.858 119.070 -0.112 0.000 2.916 62 H HA 0.112 4.668 4.556 0.000 0.000 0.262 62 H C 1.394 176.611 175.328 -0.186 0.000 1.178 62 H CA -0.047 55.933 56.048 -0.113 0.000 1.090 62 H CB 0.666 30.384 29.762 -0.073 0.000 1.657 62 H HN -0.106 nan 8.280 nan 0.000 0.601 63 V N 0.743 120.523 119.914 -0.223 0.000 2.379 63 V HA -0.055 4.065 4.120 0.000 0.000 0.245 63 V C 1.065 177.060 176.094 -0.164 0.000 1.044 63 V CA 1.286 63.391 62.300 -0.325 0.000 1.036 63 V CB 0.128 31.621 31.823 -0.551 0.000 0.664 63 V HN 0.152 nan 8.190 nan 0.000 0.453 64 L N -0.071 121.075 121.223 -0.128 0.000 2.381 64 L HA 0.535 4.875 4.340 0.000 0.000 0.268 64 L C -0.078 176.757 176.870 -0.058 0.000 0.997 64 L CA -0.343 54.449 54.840 -0.078 0.000 0.818 64 L CB 2.301 44.315 42.059 -0.076 0.000 1.310 64 L HN 0.203 nan 8.230 nan 0.000 0.416 65 T N -2.611 111.923 114.554 -0.034 0.000 2.938 65 T HA 0.358 4.708 4.350 0.000 0.000 0.285 65 T C 0.898 175.589 174.700 -0.017 0.000 1.028 65 T CA -0.862 61.225 62.100 -0.021 0.000 1.005 65 T CB 1.550 70.416 68.868 -0.003 0.000 1.157 65 T HN 0.743 nan 8.240 nan 0.000 0.550 66 R N 0.700 121.194 120.500 -0.010 0.000 2.148 66 R HA -0.084 4.256 4.340 0.000 0.000 0.227 66 R C 1.341 177.639 176.300 -0.003 0.000 1.103 66 R CA 1.716 57.813 56.100 -0.006 0.000 0.983 66 R CB -0.777 29.522 30.300 -0.002 0.000 0.874 66 R HN 0.792 nan 8.270 nan 0.000 0.451 67 D N 0.791 121.189 120.400 -0.003 0.000 2.312 67 D HA -0.161 4.479 4.640 0.000 0.000 0.211 67 D C 0.507 176.805 176.300 -0.004 0.000 0.964 67 D CA 0.658 54.657 54.000 -0.002 0.000 0.877 67 D CB -0.204 40.596 40.800 -0.000 0.000 0.924 67 D HN 0.267 nan 8.370 nan 0.000 0.515 68 D N 0.757 121.153 120.400 -0.008 0.000 2.317 68 D HA -0.010 4.630 4.640 0.000 0.000 0.211 68 D C 1.145 177.439 176.300 -0.009 0.000 0.966 68 D CA 0.428 54.421 54.000 -0.011 0.000 0.876 68 D CB 0.769 41.558 40.800 -0.019 0.000 0.927 68 D HN 0.323 nan 8.370 nan 0.000 0.519 69 V N -3.011 116.900 119.914 -0.005 0.000 3.074 69 V HA 0.487 4.607 4.120 0.000 0.000 0.314 69 V C 0.134 176.233 176.094 0.008 0.000 1.117 69 V CA -1.258 61.042 62.300 0.001 0.000 1.014 69 V CB 2.098 33.922 31.823 0.001 0.000 1.057 69 V HN -0.237 nan 8.190 nan 0.000 0.438 70 M N 1.391 121.001 119.600 0.016 0.000 2.232 70 M HA 0.280 4.760 4.480 0.000 0.000 0.321 70 M C 0.499 176.811 176.300 0.019 0.000 1.101 70 M CA 0.194 55.505 55.300 0.018 0.000 1.181 70 M CB 0.211 32.825 32.600 0.024 0.000 1.432 70 M HN 0.961 nan 8.290 nan 0.000 0.457 71 E N 0.666 120.875 120.200 0.014 0.000 2.652 71 E HA -0.013 4.337 4.350 0.000 0.000 0.255 71 E C 0.974 177.584 176.600 0.016 0.000 0.952 71 E CA 1.090 57.497 56.400 0.012 0.000 0.947 71 E CB 0.088 29.792 29.700 0.008 0.000 0.912 71 E HN 0.803 nan 8.360 nan 0.000 0.489 72 G N 2.650 111.460 108.800 0.016 0.000 2.253 72 G HA2 -0.344 3.616 3.960 0.000 0.000 0.251 72 G HA3 -0.344 3.616 3.960 0.000 0.000 0.251 72 G C 0.923 175.845 174.900 0.037 0.000 0.998 72 G CA 0.242 45.352 45.100 0.018 0.000 0.621 72 G HN 0.508 nan 8.290 nan 0.000 0.524 73 V N 2.024 121.970 119.914 0.054 0.000 2.343 73 V HA -0.113 4.007 4.120 0.000 0.000 0.247 73 V C 0.747 176.892 176.094 0.086 0.000 1.051 73 V CA 2.746 65.105 62.300 0.099 0.000 1.036 73 V CB -1.097 30.781 31.823 0.091 0.000 0.654 73 V HN 0.418 nan 8.190 nan 0.000 0.451 74 P HA -0.130 nan 4.420 nan 0.000 0.216 74 P C 1.385 178.708 177.300 0.039 0.000 1.150 74 P CA 1.290 64.408 63.100 0.031 0.000 0.837 74 P CB 0.030 31.738 31.700 0.014 0.000 0.786 75 E N -1.606 118.615 120.200 0.037 0.000 2.285 75 E HA 0.030 4.380 4.350 0.000 0.000 0.194 75 E C 1.896 178.520 176.600 0.040 0.000 0.997 75 E CA 0.788 57.206 56.400 0.030 0.000 0.845 75 E CB -0.706 29.004 29.700 0.017 0.000 0.782 75 E HN 0.251 nan 8.360 nan 0.000 0.491 76 M N -0.125 119.512 119.600 0.062 0.000 2.319 76 M HA 0.033 4.513 4.480 0.000 0.000 0.265 76 M C 0.160 176.559 176.300 0.165 0.000 1.068 76 M CA 0.825 56.165 55.300 0.068 0.000 1.118 76 M CB 0.203 32.832 32.600 0.047 0.000 1.395 76 M HN -0.042 nan 8.290 nan 0.000 0.435 77 I N 1.043 121.715 120.570 0.169 0.000 2.310 77 I HA 0.042 4.212 4.170 0.000 0.000 0.287 77 I C 0.155 176.317 176.117 0.075 0.000 1.073 77 I CA -0.473 60.915 61.300 0.146 0.000 1.216 77 I CB 0.537 38.586 38.000 0.081 0.000 1.415 77 I HN 0.048 nan 8.210 nan 0.000 0.480 78 D N 4.032 124.476 120.400 0.074 0.000 2.162 78 D HA -0.041 4.599 4.640 0.000 0.000 0.203 78 D C 0.160 176.489 176.300 0.049 0.000 0.967 78 D CA 1.365 55.400 54.000 0.058 0.000 0.840 78 D CB 0.202 41.037 40.800 0.058 0.000 0.972 78 D HN 0.713 nan 8.370 nan 0.000 0.482 79 D N -1.573 118.841 120.400 0.023 0.000 2.671 79 D HA 0.398 5.038 4.640 0.000 0.000 0.273 79 D C -1.166 175.106 176.300 -0.046 0.000 1.264 79 D CA -0.652 53.324 54.000 -0.041 0.000 0.788 79 D CB 1.033 41.767 40.800 -0.110 0.000 1.324 79 D HN -0.149 nan 8.370 nan 0.000 0.424 80 I N 0.069 120.590 120.570 -0.083 0.000 2.498 80 I HA 0.335 4.505 4.170 0.000 0.000 0.290 80 I C -0.869 175.210 176.117 -0.063 0.000 1.032 80 I CA -0.637 60.628 61.300 -0.057 0.000 1.073 80 I CB 1.954 39.923 38.000 -0.051 0.000 1.251 80 I HN 0.248 nan 8.210 nan 0.000 0.426 81 Q N 4.746 124.526 119.800 -0.034 0.000 2.337 81 Q HA 0.862 5.202 4.340 0.000 0.000 0.266 81 Q C -1.076 174.930 176.000 0.011 0.000 1.023 81 Q CA -0.794 54.998 55.803 -0.019 0.000 0.829 81 Q CB 2.990 31.720 28.738 -0.014 0.000 1.306 81 Q HN 0.740 nan 8.270 nan 0.000 0.449 82 A N 2.260 125.099 122.820 0.033 0.000 2.520 82 A HA 0.542 4.862 4.320 0.000 0.000 0.298 82 A C -1.365 176.265 177.584 0.078 0.000 1.051 82 A CA -0.762 51.304 52.037 0.049 0.000 0.690 82 A CB 1.579 20.609 19.000 0.050 0.000 1.281 82 A HN 0.676 nan 8.150 nan 0.000 0.402 83 E N 0.299 120.542 120.200 0.072 0.000 2.183 83 E HA 0.683 5.033 4.350 0.000 0.000 0.271 83 E C -0.307 176.342 176.600 0.082 0.000 0.919 83 E CA -0.590 55.870 56.400 0.101 0.000 0.781 83 E CB 2.251 31.995 29.700 0.074 0.000 1.140 83 E HN 0.960 nan 8.360 nan 0.000 0.402 84 A N 1.694 124.587 122.820 0.122 0.000 2.588 84 A HA 0.550 4.870 4.320 0.000 0.000 0.290 84 A C -0.828 176.786 177.584 0.050 0.000 1.136 84 A CA -0.760 51.279 52.037 0.002 0.000 0.681 84 A CB 1.692 20.599 19.000 -0.154 0.000 1.282 84 A HN 0.420 nan 8.150 nan 0.000 0.421 85 T N 1.924 116.448 114.554 -0.049 0.000 2.747 85 T HA 0.499 4.849 4.350 0.000 0.000 0.301 85 T C -0.457 174.194 174.700 -0.082 0.000 0.952 85 T CA 0.476 62.582 62.100 0.011 0.000 0.983 85 T CB -0.891 67.967 68.868 -0.017 0.000 0.930 85 T HN 0.301 nan 8.240 nan 0.000 0.494 86 F N 3.482 123.421 119.950 -0.020 0.000 2.368 86 F HA 0.309 4.836 4.527 0.000 0.000 0.308 86 F C -1.004 174.784 175.800 -0.020 0.000 1.198 86 F CA -2.136 55.852 58.000 -0.021 0.000 1.130 86 F CB -0.047 38.944 39.000 -0.014 0.000 1.300 86 F HN 0.344 nan 8.300 nan 0.000 0.537 87 P HA -0.150 nan 4.420 nan 0.000 0.218 87 P C 0.179 177.529 177.300 0.083 0.000 1.148 87 P CA 1.491 64.642 63.100 0.085 0.000 0.822 87 P CB -0.039 31.702 31.700 0.069 0.000 0.784 88 D N -1.278 119.187 120.400 0.109 0.000 2.561 88 D HA 0.285 4.925 4.640 0.000 0.000 0.232 88 D C 0.916 177.256 176.300 0.068 0.000 1.198 88 D CA -0.171 53.866 54.000 0.062 0.000 0.826 88 D CB -0.603 40.212 40.800 0.026 0.000 0.992 88 D HN 0.148 nan 8.370 nan 0.000 0.490 89 G N -0.030 108.830 108.800 0.100 0.000 2.660 89 G HA2 -0.182 3.778 3.960 0.000 0.000 0.247 89 G HA3 -0.182 3.778 3.960 0.000 0.000 0.247 89 G C -0.296 174.695 174.900 0.152 0.000 1.328 89 G CA -0.524 44.630 45.100 0.090 0.000 0.884 89 G HN 0.246 nan 8.290 nan 0.000 0.531 90 T N 2.638 117.260 114.554 0.114 0.000 2.870 90 T HA 0.518 4.868 4.350 0.000 0.000 0.300 90 T C 0.274 175.045 174.700 0.119 0.000 0.989 90 T CA 0.214 62.400 62.100 0.144 0.000 1.139 90 T CB 0.689 69.607 68.868 0.083 0.000 0.920 90 T HN 0.602 nan 8.240 nan 0.000 0.537 91 K N 1.997 122.508 120.400 0.185 0.000 2.482 91 K HA 0.486 4.806 4.320 0.000 0.000 0.257 91 K C -1.063 175.598 176.600 0.101 0.000 0.969 91 K CA -1.047 55.243 56.287 0.005 0.000 0.842 91 K CB 2.505 34.769 32.500 -0.394 0.000 1.359 91 K HN 0.384 nan 8.250 nan 0.000 0.441 92 L N 1.325 122.563 121.223 0.024 0.000 2.275 92 L HA 0.395 4.735 4.340 0.000 0.000 0.288 92 L C -1.069 175.825 176.870 0.040 0.000 1.046 92 L CA -0.426 54.444 54.840 0.051 0.000 0.805 92 L CB 1.416 43.489 42.059 0.025 0.000 1.193 92 L HN 0.314 nan 8.230 nan 0.000 0.426 93 V N 4.155 124.123 119.914 0.089 0.000 2.459 93 V HA 0.526 4.646 4.120 0.000 0.000 0.295 93 V C 0.037 176.142 176.094 0.019 0.000 1.029 93 V CA -0.448 61.897 62.300 0.076 0.000 0.874 93 V CB 1.692 33.610 31.823 0.158 0.000 0.985 93 V HN 0.866 nan 8.190 nan 0.000 0.438 94 T N 4.316 118.850 114.554 -0.033 0.000 2.770 94 T HA 0.499 4.849 4.350 0.000 0.000 0.283 94 T C -0.348 174.196 174.700 -0.260 0.000 0.988 94 T CA -0.339 61.654 62.100 -0.179 0.000 0.957 94 T CB 1.508 70.211 68.868 -0.275 0.000 0.930 94 T HN 0.338 nan 8.240 nan 0.000 0.443 95 V N 4.862 124.638 119.914 -0.229 0.000 2.350 95 V HA 0.299 4.419 4.120 0.000 0.000 0.276 95 V C -0.296 175.649 176.094 -0.248 0.000 1.028 95 V CA -0.820 61.387 62.300 -0.154 0.000 0.860 95 V CB 0.284 32.077 31.823 -0.051 0.000 0.990 95 V HN 0.862 nan 8.190 nan 0.000 0.453 96 H N 4.523 123.592 119.070 -0.002 0.000 2.502 96 H HA 0.383 4.939 4.556 0.000 0.000 0.327 96 H C 0.629 175.944 175.328 -0.022 0.000 1.099 96 H CA -0.460 55.584 56.048 -0.006 0.000 1.323 96 H CB 0.368 30.129 29.762 -0.002 0.000 1.450 96 H HN 0.653 nan 8.280 nan 0.000 0.502 97 N N 2.888 121.638 118.700 0.083 0.000 2.686 97 N HA -0.140 4.600 4.740 0.000 0.000 0.261 97 N C -1.856 173.645 175.510 -0.015 0.000 1.001 97 N CA 0.403 53.472 53.050 0.033 0.000 0.764 97 N CB -0.545 37.964 38.487 0.037 0.000 0.898 97 N HN 0.607 nan 8.380 nan 0.000 0.544 98 P HA -0.083 nan 4.420 nan 0.000 0.220 98 P C 0.626 177.866 177.300 -0.100 0.000 1.148 98 P CA 1.177 64.229 63.100 -0.081 0.000 0.803 98 P CB 0.404 32.057 31.700 -0.077 0.000 0.782 99 I N 0.236 120.768 120.570 -0.064 0.000 2.390 99 I HA 0.164 4.334 4.170 0.000 0.000 0.283 99 I C 0.497 176.592 176.117 -0.037 0.000 1.016 99 I CA -0.605 60.661 61.300 -0.056 0.000 1.151 99 I CB 1.568 39.545 38.000 -0.038 0.000 1.293 99 I HN -0.101 nan 8.210 nan 0.000 0.458 100 S N 0.000 115.674 115.700 -0.043 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 100 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517