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 1pch_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKFSAIITDK VGLHARPASV LAKEASKFSS NITIIANEKQ GNLKSIMNVM DATA SEQUENCE AMAIKTGTEI TIQADGNDAD QAIQAIKQTM IDTALIQG 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 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.040 52.037 0.006 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 K N 0.272 120.700 120.400 0.046 0.000 2.579 3 K HA 0.879 5.203 4.320 0.006 0.000 0.284 3 K C -1.479 175.212 176.600 0.152 0.000 0.990 3 K CA -0.703 55.608 56.287 0.040 0.000 0.880 3 K CB 1.916 34.403 32.500 -0.022 0.000 1.488 3 K HN 1.734 nan 8.250 nan 0.000 0.425 4 F N -1.624 118.308 119.950 -0.031 0.000 2.678 4 F HA 0.660 5.195 4.527 0.013 0.000 0.308 4 F C -1.748 174.039 175.800 -0.021 0.000 1.118 4 F CA -0.593 57.392 58.000 -0.026 0.000 0.959 4 F CB 1.948 40.931 39.000 -0.028 0.000 1.305 4 F HN 0.460 nan 8.300 nan 0.000 0.443 5 S N 1.266 117.044 115.700 0.129 0.000 2.566 5 S HA 1.012 5.486 4.470 0.006 0.000 0.298 5 S C -0.900 173.793 174.600 0.156 0.000 1.083 5 S CA -0.343 57.860 58.200 0.005 0.000 0.978 5 S CB 1.713 64.912 63.200 -0.002 0.000 1.073 5 S HN 1.249 nan 8.310 nan 0.000 0.491 6 A N 1.474 124.347 122.820 0.089 0.000 2.610 6 A HA 0.753 5.076 4.320 0.006 0.000 0.291 6 A C -1.852 175.770 177.584 0.064 0.000 1.086 6 A CA -0.601 51.514 52.037 0.129 0.000 0.677 6 A CB 0.806 19.945 19.000 0.231 0.000 1.278 6 A HN 0.582 nan 8.150 nan 0.000 0.414 7 I N 1.836 122.441 120.570 0.057 0.000 2.359 7 I HA 0.299 4.472 4.170 0.006 0.000 0.294 7 I C -0.135 176.008 176.117 0.042 0.000 0.987 7 I CA -0.842 60.481 61.300 0.037 0.000 1.225 7 I CB 1.302 39.319 38.000 0.030 0.000 1.366 7 I HN 0.396 nan 8.210 nan 0.000 0.466 8 I N 6.414 127.005 120.570 0.036 0.000 2.505 8 I HA 0.016 4.190 4.170 0.006 0.000 0.287 8 I C 1.428 177.568 176.117 0.039 0.000 1.104 8 I CA 0.402 61.726 61.300 0.040 0.000 1.387 8 I CB 0.197 38.219 38.000 0.036 0.000 1.404 8 I HN 0.634 nan 8.210 nan 0.000 0.528 9 T N 0.361 114.941 114.554 0.042 0.000 3.054 9 T HA 0.057 4.411 4.350 0.006 0.000 0.255 9 T C 0.592 175.317 174.700 0.042 0.000 1.035 9 T CA -0.422 61.699 62.100 0.036 0.000 0.941 9 T CB 0.138 69.025 68.868 0.031 0.000 1.026 9 T HN 0.505 nan 8.240 nan 0.000 0.533 10 D N 2.067 122.502 120.400 0.058 0.000 2.458 10 D HA 0.065 4.708 4.640 0.006 0.000 0.243 10 D C 0.797 177.131 176.300 0.056 0.000 1.146 10 D CA 0.134 54.181 54.000 0.078 0.000 0.877 10 D CB 1.076 41.959 40.800 0.138 0.000 1.176 10 D HN 0.218 nan 8.370 nan 0.000 0.461 11 K N 2.118 122.536 120.400 0.030 0.000 2.442 11 K HA -0.011 4.312 4.320 0.006 0.000 0.198 11 K C 1.288 177.879 176.600 -0.015 0.000 1.042 11 K CA 0.417 56.707 56.287 0.005 0.000 0.958 11 K CB 0.465 32.961 32.500 -0.007 0.000 0.766 11 K HN 0.277 nan 8.250 nan 0.000 0.474 12 V N -0.341 119.556 119.914 -0.028 0.000 3.578 12 V HA 0.176 4.300 4.120 0.006 0.000 0.290 12 V C 0.821 176.937 176.094 0.037 0.000 1.376 12 V CA 0.409 62.660 62.300 -0.081 0.000 1.083 12 V CB 0.088 31.698 31.823 -0.355 0.000 0.911 12 V HN 0.562 nan 8.190 nan 0.000 0.433 13 G N 0.601 109.466 108.800 0.109 0.000 2.568 13 G HA2 -0.220 3.744 3.960 0.006 0.000 0.222 13 G HA3 -0.220 3.744 3.960 0.006 0.000 0.222 13 G C -0.430 174.597 174.900 0.211 0.000 1.321 13 G CA -0.124 45.051 45.100 0.124 0.000 0.893 13 G HN 0.238 nan 8.290 nan 0.000 0.569 14 L N 2.721 124.015 121.223 0.118 0.000 2.389 14 L HA 0.508 4.851 4.340 0.006 0.000 0.265 14 L C 1.181 178.089 176.870 0.064 0.000 1.167 14 L CA -0.546 54.324 54.840 0.049 0.000 1.045 14 L CB -0.825 41.243 42.059 0.015 0.000 1.351 14 L HN 0.817 nan 8.230 nan 0.000 0.419 15 H N 0.760 119.836 119.070 0.010 0.000 2.669 15 H HA 0.580 5.142 4.556 0.011 0.000 0.318 15 H C 1.167 176.501 175.328 0.010 0.000 1.429 15 H CA -0.268 55.785 56.048 0.009 0.000 1.460 15 H CB 0.715 30.482 29.762 0.008 0.000 1.784 15 H HN 0.305 nan 8.280 nan 0.000 0.750 16 A N 0.252 123.135 122.820 0.105 0.000 1.903 16 A HA -0.265 4.058 4.320 0.006 0.000 0.219 16 A C 2.403 179.956 177.584 -0.052 0.000 1.191 16 A CA 2.145 54.199 52.037 0.028 0.000 0.638 16 A CB -1.054 17.987 19.000 0.068 0.000 0.823 16 A HN 0.813 nan 8.150 nan 0.000 0.451 17 R N -0.380 120.072 120.500 -0.080 0.000 2.082 17 R HA -0.122 4.221 4.340 0.006 0.000 0.234 17 R C -0.538 175.670 176.300 -0.154 0.000 1.136 17 R CA 1.939 57.984 56.100 -0.093 0.000 0.935 17 R CB -1.098 29.185 30.300 -0.029 0.000 0.842 17 R HN 0.473 nan 8.270 nan 0.000 0.430 18 P HA -0.101 nan 4.420 nan 0.000 0.217 18 P C 0.921 178.147 177.300 -0.123 0.000 1.150 18 P CA 1.852 64.829 63.100 -0.204 0.000 0.832 18 P CB -0.085 31.453 31.700 -0.269 0.000 0.787 19 A N 1.153 123.898 122.820 -0.125 0.000 1.902 19 A HA -0.187 4.137 4.320 0.006 0.000 0.217 19 A C 2.561 180.126 177.584 -0.032 0.000 1.181 19 A CA 2.640 54.642 52.037 -0.057 0.000 0.623 19 A CB -1.616 17.360 19.000 -0.040 0.000 0.818 19 A HN 0.408 nan 8.150 nan 0.000 0.443 20 S N -0.319 115.360 115.700 -0.035 0.000 2.356 20 S HA -0.131 4.342 4.470 0.006 0.000 0.223 20 S C 1.774 176.369 174.600 -0.008 0.000 1.032 20 S CA 1.527 59.718 58.200 -0.015 0.000 1.005 20 S CB -1.029 62.164 63.200 -0.012 0.000 0.867 20 S HN 0.279 nan 8.310 nan 0.000 0.449 21 V N 2.221 122.126 119.914 -0.015 0.000 2.343 21 V HA -0.107 4.017 4.120 0.006 0.000 0.247 21 V C 2.616 178.719 176.094 0.015 0.000 1.051 21 V CA 1.811 64.110 62.300 -0.002 0.000 1.036 21 V CB -0.921 30.897 31.823 -0.008 0.000 0.654 21 V HN 0.442 nan 8.190 nan 0.000 0.451 22 L N 0.076 121.305 121.223 0.011 0.000 2.056 22 L HA -0.122 4.222 4.340 0.006 0.000 0.207 22 L C 2.752 179.649 176.870 0.044 0.000 1.078 22 L CA 1.539 56.399 54.840 0.033 0.000 0.749 22 L CB -0.797 41.275 42.059 0.022 0.000 0.901 22 L HN 0.341 nan 8.230 nan 0.000 0.433 23 A N 0.217 123.053 122.820 0.026 0.000 1.908 23 A HA -0.277 4.047 4.320 0.006 0.000 0.218 23 A C 2.389 179.995 177.584 0.037 0.000 1.181 23 A CA 2.137 54.191 52.037 0.030 0.000 0.627 23 A CB -0.493 18.516 19.000 0.015 0.000 0.818 23 A HN 0.388 nan 8.150 nan 0.000 0.445 24 K N -0.317 120.100 120.400 0.028 0.000 2.026 24 K HA -0.234 4.089 4.320 0.006 0.000 0.208 24 K C 2.024 178.644 176.600 0.034 0.000 1.048 24 K CA 1.877 58.176 56.287 0.020 0.000 0.929 24 K CB -0.192 32.315 32.500 0.011 0.000 0.713 24 K HN 0.406 nan 8.250 nan 0.000 0.439 25 E N 0.381 120.620 120.200 0.064 0.000 2.051 25 E HA -0.124 4.229 4.350 0.006 0.000 0.192 25 E C 1.728 178.466 176.600 0.230 0.000 0.991 25 E CA 1.533 58.005 56.400 0.120 0.000 0.799 25 E CB -0.267 29.520 29.700 0.145 0.000 0.748 25 E HN 0.427 nan 8.360 nan 0.000 0.449 26 A N -0.090 122.860 122.820 0.215 0.000 1.978 26 A HA -0.156 4.167 4.320 0.006 0.000 0.220 26 A C 2.338 180.079 177.584 0.261 0.000 1.170 26 A CA 1.764 53.976 52.037 0.292 0.000 0.636 26 A CB -0.653 18.433 19.000 0.143 0.000 0.810 26 A HN 0.268 nan 8.150 nan 0.000 0.448 27 S N -0.351 115.416 115.700 0.111 0.000 2.507 27 S HA -0.083 4.390 4.470 0.006 0.000 0.235 27 S C 1.607 176.195 174.600 -0.019 0.000 0.988 27 S CA 1.236 59.464 58.200 0.048 0.000 0.944 27 S CB -0.163 63.047 63.200 0.017 0.000 0.762 27 S HN 0.668 nan 8.310 nan 0.000 0.526 28 K N 0.119 120.447 120.400 -0.120 0.000 2.296 28 K HA 0.083 4.407 4.320 0.006 0.000 0.200 28 K C -0.318 176.013 176.600 -0.448 0.000 1.048 28 K CA 0.471 56.547 56.287 -0.351 0.000 0.966 28 K CB 0.044 32.167 32.500 -0.628 0.000 0.754 28 K HN 0.271 nan 8.250 nan 0.000 0.466 29 F N 0.736 120.691 119.950 0.008 0.000 2.385 29 F HA 0.052 4.572 4.527 -0.012 0.000 0.336 29 F C 1.709 177.513 175.800 0.007 0.000 1.100 29 F CA -0.771 57.235 58.000 0.009 0.000 1.116 29 F CB 1.460 40.468 39.000 0.013 0.000 1.166 29 F HN -0.091 nan 8.300 nan 0.000 0.511 30 S N -0.263 115.545 115.700 0.180 0.000 2.428 30 S HA -0.053 4.421 4.470 0.006 0.000 0.230 30 S C 0.904 175.567 174.600 0.105 0.000 1.014 30 S CA 0.200 58.463 58.200 0.106 0.000 0.957 30 S CB -0.444 62.800 63.200 0.073 0.000 0.784 30 S HN 0.462 nan 8.310 nan 0.000 0.499 31 S N 2.923 118.702 115.700 0.132 0.000 2.569 31 S HA 0.146 4.620 4.470 0.006 0.000 0.274 31 S C 0.178 174.815 174.600 0.061 0.000 1.353 31 S CA -0.359 57.884 58.200 0.073 0.000 1.023 31 S CB 0.015 63.236 63.200 0.035 0.000 0.876 31 S HN 0.498 nan 8.310 nan 0.000 0.540 32 N N 1.904 120.622 118.700 0.030 0.000 2.430 32 N HA 0.282 5.025 4.740 0.006 0.000 0.265 32 N C -0.840 174.673 175.510 0.004 0.000 1.100 32 N CA 0.143 53.205 53.050 0.019 0.000 0.961 32 N CB 0.501 38.994 38.487 0.009 0.000 1.075 32 N HN 0.413 nan 8.380 nan 0.000 0.478 33 I N 1.798 122.372 120.570 0.006 0.000 2.420 33 I HA 0.173 4.347 4.170 0.006 0.000 0.282 33 I C -0.029 176.076 176.117 -0.021 0.000 1.019 33 I CA -0.404 60.887 61.300 -0.014 0.000 1.130 33 I CB 1.447 39.443 38.000 -0.007 0.000 1.262 33 I HN 0.156 nan 8.210 nan 0.000 0.454 34 T N 6.655 121.184 114.554 -0.042 0.000 2.895 34 T HA 0.585 4.938 4.350 0.006 0.000 0.283 34 T C -0.402 174.253 174.700 -0.076 0.000 1.014 34 T CA -0.431 61.641 62.100 -0.047 0.000 1.037 34 T CB 2.223 71.066 68.868 -0.041 0.000 1.006 34 T HN 0.401 nan 8.240 nan 0.000 0.468 35 I N 2.963 123.493 120.570 -0.068 0.000 2.433 35 I HA 0.600 4.774 4.170 0.006 0.000 0.292 35 I C -1.440 174.634 176.117 -0.072 0.000 1.001 35 I CA -1.170 60.077 61.300 -0.089 0.000 1.119 35 I CB 0.710 38.665 38.000 -0.074 0.000 1.289 35 I HN 0.593 nan 8.210 nan 0.000 0.438 36 I N 7.564 128.083 120.570 -0.086 0.000 2.465 36 I HA 0.731 4.905 4.170 0.006 0.000 0.291 36 I C -0.473 175.608 176.117 -0.060 0.000 1.014 36 I CA -0.473 60.789 61.300 -0.065 0.000 1.093 36 I CB 1.956 39.916 38.000 -0.067 0.000 1.267 36 I HN 0.665 nan 8.210 nan 0.000 0.431 37 A N 4.538 127.333 122.820 -0.041 0.000 2.456 37 A HA 0.674 4.998 4.320 0.006 0.000 0.288 37 A C -0.213 177.358 177.584 -0.022 0.000 1.042 37 A CA -0.543 51.475 52.037 -0.031 0.000 0.738 37 A CB 0.765 19.750 19.000 -0.026 0.000 1.266 37 A HN 0.978 nan 8.150 nan 0.000 0.407 38 N N 0.883 119.572 118.700 -0.018 0.000 1.222 38 N HA -0.296 4.448 4.740 0.006 0.000 0.134 38 N C 0.882 176.383 175.510 -0.015 0.000 0.787 38 N CA 1.489 54.531 53.050 -0.013 0.000 0.929 38 N CB -0.451 38.031 38.487 -0.009 0.000 1.170 38 N HN 0.858 nan 8.380 nan 0.000 0.541 39 E N 2.042 122.235 120.200 -0.012 0.000 2.479 39 E HA 0.109 4.463 4.350 0.006 0.000 0.193 39 E C -0.578 176.014 176.600 -0.013 0.000 1.049 39 E CA 0.786 57.179 56.400 -0.012 0.000 0.870 39 E CB 0.141 29.836 29.700 -0.009 0.000 0.944 39 E HN 0.467 nan 8.360 nan 0.000 0.492 40 K N 1.028 121.419 120.400 -0.014 0.000 2.143 40 K HA 0.347 4.671 4.320 0.006 0.000 0.272 40 K C -0.136 176.452 176.600 -0.021 0.000 1.001 40 K CA -0.286 55.992 56.287 -0.015 0.000 0.915 40 K CB 1.503 33.995 32.500 -0.013 0.000 1.047 40 K HN -0.040 nan 8.250 nan 0.000 0.458 41 Q N 0.416 120.204 119.800 -0.020 0.000 2.347 41 Q HA 0.607 4.951 4.340 0.006 0.000 0.271 41 Q C -0.734 175.254 176.000 -0.020 0.000 1.064 41 Q CA -0.976 54.812 55.803 -0.025 0.000 0.800 41 Q CB 2.498 31.222 28.738 -0.024 0.000 1.304 41 Q HN 0.822 nan 8.270 nan 0.000 0.438 42 G N 1.114 109.900 108.800 -0.024 0.000 2.672 42 G HA2 0.310 4.273 3.960 0.006 0.000 0.292 42 G HA3 0.310 4.273 3.960 0.006 0.000 0.292 42 G C -1.458 173.432 174.900 -0.017 0.000 1.375 42 G CA -0.566 44.524 45.100 -0.017 0.000 0.890 42 G HN 0.451 nan 8.290 nan 0.000 0.476 43 N N 0.437 119.131 118.700 -0.009 0.000 2.414 43 N HA 0.137 4.880 4.740 0.006 0.000 0.256 43 N C 1.012 176.522 175.510 -0.001 0.000 1.029 43 N CA -0.769 52.278 53.050 -0.004 0.000 0.948 43 N CB 1.537 40.025 38.487 0.002 0.000 1.102 43 N HN 0.263 nan 8.380 nan 0.000 0.496 44 L N 4.238 125.461 121.223 -0.001 0.000 2.362 44 L HA 0.078 4.422 4.340 0.006 0.000 0.219 44 L C 1.514 178.397 176.870 0.022 0.000 1.134 44 L CA 1.526 56.369 54.840 0.005 0.000 0.807 44 L CB -0.137 41.922 42.059 -0.001 0.000 0.927 44 L HN 0.581 nan 8.230 nan 0.000 0.447 45 K N -1.454 118.963 120.400 0.027 0.000 2.432 45 K HA 0.065 4.388 4.320 0.006 0.000 0.196 45 K C 0.753 177.365 176.600 0.021 0.000 1.038 45 K CA 0.390 56.698 56.287 0.034 0.000 0.986 45 K CB 0.066 32.590 32.500 0.040 0.000 0.782 45 K HN 0.252 nan 8.250 nan 0.000 0.485 46 S N 0.998 116.707 115.700 0.014 0.000 2.422 46 S HA 0.200 4.674 4.470 0.006 0.000 0.308 46 S C 0.834 175.438 174.600 0.006 0.000 1.097 46 S CA -0.699 57.506 58.200 0.009 0.000 1.099 46 S CB 0.713 63.917 63.200 0.006 0.000 0.976 46 S HN 0.269 nan 8.310 nan 0.000 0.471 47 I N 5.989 126.562 120.570 0.006 0.000 2.286 47 I HA -0.131 4.042 4.170 0.006 0.000 0.248 47 I C 2.139 178.259 176.117 0.004 0.000 1.115 47 I CA 1.535 62.837 61.300 0.004 0.000 1.392 47 I CB -0.115 37.887 38.000 0.003 0.000 1.065 47 I HN 0.892 nan 8.210 nan 0.000 0.418 48 M N 0.541 120.144 119.600 0.005 0.000 2.086 48 M HA -0.266 4.218 4.480 0.006 0.000 0.261 48 M C 1.923 178.225 176.300 0.004 0.000 1.067 48 M CA 2.121 57.424 55.300 0.005 0.000 1.116 48 M CB -0.547 32.056 32.600 0.005 0.000 1.348 48 M HN 0.318 nan 8.290 nan 0.000 0.407 49 N N -0.361 118.340 118.700 0.002 0.000 2.069 49 N HA -0.169 4.574 4.740 0.006 0.000 0.191 49 N C 1.640 177.149 175.510 -0.001 0.000 1.031 49 N CA 1.754 54.804 53.050 0.000 0.000 0.852 49 N CB -0.077 38.410 38.487 -0.001 0.000 1.018 49 N HN 0.256 nan 8.380 nan 0.000 0.423 50 V N 1.748 121.662 119.914 -0.001 0.000 2.358 50 V HA -0.189 3.934 4.120 0.006 0.000 0.246 50 V C 2.282 178.376 176.094 0.001 0.000 1.047 50 V CA 1.347 63.644 62.300 -0.004 0.000 1.035 50 V CB -0.326 31.493 31.823 -0.006 0.000 0.658 50 V HN 0.331 nan 8.190 nan 0.000 0.452 51 M N 0.003 119.606 119.600 0.005 0.000 2.175 51 M HA -0.105 4.378 4.480 0.006 0.000 0.264 51 M C 2.367 178.674 176.300 0.012 0.000 1.063 51 M CA 1.948 57.256 55.300 0.013 0.000 1.119 51 M CB -0.635 31.974 32.600 0.015 0.000 1.377 51 M HN 0.389 nan 8.290 nan 0.000 0.415 52 A N 0.208 123.033 122.820 0.007 0.000 2.070 52 A HA -0.109 4.215 4.320 0.006 0.000 0.220 52 A C 2.088 179.674 177.584 0.004 0.000 1.159 52 A CA 1.278 53.318 52.037 0.006 0.000 0.656 52 A CB -0.635 18.367 19.000 0.003 0.000 0.800 52 A HN 0.478 nan 8.150 nan 0.000 0.453 53 M N -1.403 118.199 119.600 0.003 0.000 2.394 53 M HA 0.094 4.577 4.480 0.006 0.000 0.264 53 M C 1.220 177.523 176.300 0.004 0.000 1.073 53 M CA 0.793 56.093 55.300 -0.000 0.000 1.111 53 M CB -0.333 32.264 32.600 -0.005 0.000 1.401 53 M HN 0.615 nan 8.290 nan 0.000 0.448 54 A N 1.763 124.590 122.820 0.010 0.000 2.466 54 A HA -0.185 4.138 4.320 0.006 0.000 0.295 54 A C -0.017 177.576 177.584 0.016 0.000 1.465 54 A CA 0.314 52.361 52.037 0.016 0.000 0.744 54 A CB -2.587 16.421 19.000 0.012 0.000 1.098 54 A HN 0.523 nan 8.150 nan 0.000 0.402 55 I N 1.227 121.808 120.570 0.018 0.000 2.452 55 I HA 0.162 4.335 4.170 0.006 0.000 0.287 55 I C 0.895 177.028 176.117 0.027 0.000 1.079 55 I CA 0.292 61.602 61.300 0.016 0.000 1.387 55 I CB 0.637 38.642 38.000 0.010 0.000 1.404 55 I HN 0.313 nan 8.210 nan 0.000 0.522 56 K N 4.042 124.455 120.400 0.021 0.000 2.211 56 K HA 0.455 4.779 4.320 0.006 0.000 0.237 56 K C -0.183 176.432 176.600 0.025 0.000 1.002 56 K CA -0.793 55.509 56.287 0.026 0.000 0.885 56 K CB 1.205 33.715 32.500 0.017 0.000 1.136 56 K HN 0.429 nan 8.250 nan 0.000 0.448 57 T N 0.512 115.082 114.554 0.027 0.000 2.939 57 T HA 0.105 4.459 4.350 0.006 0.000 0.312 57 T C 1.212 175.923 174.700 0.018 0.000 1.064 57 T CA 1.556 63.672 62.100 0.026 0.000 1.136 57 T CB 0.010 68.891 68.868 0.021 0.000 1.035 57 T HN 0.833 nan 8.240 nan 0.000 0.538 58 G N 2.591 111.402 108.800 0.019 0.000 2.199 58 G HA2 -0.276 3.688 3.960 0.006 0.000 0.254 58 G HA3 -0.276 3.688 3.960 0.006 0.000 0.254 58 G C 0.346 175.253 174.900 0.012 0.000 0.982 58 G CA 0.115 45.223 45.100 0.015 0.000 0.632 58 G HN 0.888 nan 8.290 nan 0.000 0.529 59 T N 1.101 115.663 114.554 0.012 0.000 2.901 59 T HA 0.426 4.779 4.350 0.006 0.000 0.301 59 T C 0.205 174.907 174.700 0.005 0.000 1.012 59 T CA 0.343 62.447 62.100 0.006 0.000 1.135 59 T CB 1.757 70.628 68.868 0.004 0.000 0.936 59 T HN 0.410 nan 8.240 nan 0.000 0.539 60 E N 3.011 123.210 120.200 -0.001 0.000 2.167 60 E HA 0.418 4.771 4.350 0.006 0.000 0.284 60 E C -0.340 176.246 176.600 -0.023 0.000 1.016 60 E CA -0.659 55.739 56.400 -0.005 0.000 0.817 60 E CB 0.393 30.090 29.700 -0.004 0.000 1.080 60 E HN 0.613 nan 8.360 nan 0.000 0.397 61 I N 0.725 121.273 120.570 -0.036 0.000 2.750 61 I HA 0.596 4.770 4.170 0.006 0.000 0.308 61 I C -0.562 175.475 176.117 -0.134 0.000 1.016 61 I CA -0.631 60.623 61.300 -0.076 0.000 1.098 61 I CB 2.407 40.360 38.000 -0.078 0.000 1.279 61 I HN 0.168 nan 8.210 nan 0.000 0.454 62 T N 5.224 119.674 114.554 -0.173 0.000 2.881 62 T HA 0.582 4.935 4.350 0.006 0.000 0.290 62 T C -0.512 173.996 174.700 -0.319 0.000 1.000 62 T CA -0.290 61.664 62.100 -0.244 0.000 0.978 62 T CB 1.340 70.121 68.868 -0.145 0.000 0.997 62 T HN 0.333 nan 8.240 nan 0.000 0.443 63 I N 3.264 123.510 120.570 -0.540 0.000 2.378 63 I HA 0.426 4.600 4.170 0.006 0.000 0.291 63 I C 0.012 175.953 176.117 -0.293 0.000 0.992 63 I CA -0.711 60.309 61.300 -0.466 0.000 1.154 63 I CB 1.638 39.228 38.000 -0.683 0.000 1.315 63 I HN 0.640 nan 8.210 nan 0.000 0.448 64 Q N 4.653 124.355 119.800 -0.164 0.000 2.331 64 Q HA 0.746 5.089 4.340 0.006 0.000 0.267 64 Q C -1.237 174.722 176.000 -0.067 0.000 1.006 64 Q CA -0.513 55.233 55.803 -0.094 0.000 0.818 64 Q CB 2.120 30.815 28.738 -0.071 0.000 1.276 64 Q HN 0.807 nan 8.270 nan 0.000 0.450 65 A N 4.130 126.920 122.820 -0.050 0.000 2.331 65 A HA 0.652 4.975 4.320 0.006 0.000 0.320 65 A C -1.391 176.175 177.584 -0.030 0.000 1.138 65 A CA -0.653 51.355 52.037 -0.049 0.000 0.790 65 A CB 1.001 19.955 19.000 -0.077 0.000 1.206 65 A HN 0.788 nan 8.150 nan 0.000 0.470 66 D N 1.371 121.760 120.400 -0.019 0.000 2.696 66 D HA 0.627 5.271 4.640 0.006 0.000 0.251 66 D C 0.071 176.373 176.300 0.004 0.000 1.188 66 D CA 0.431 54.426 54.000 -0.008 0.000 0.876 66 D CB 1.899 42.695 40.800 -0.007 0.000 1.334 66 D HN 1.125 nan 8.370 nan 0.000 0.540 67 G N 1.726 110.530 108.800 0.007 0.000 2.368 67 G HA2 -0.128 3.836 3.960 0.006 0.000 0.302 67 G HA3 -0.128 3.836 3.960 0.006 0.000 0.302 67 G C 0.503 175.417 174.900 0.024 0.000 1.329 67 G CA -0.535 44.577 45.100 0.020 0.000 0.935 67 G HN 0.339 nan 8.290 nan 0.000 0.590 68 N N -0.306 118.415 118.700 0.035 0.000 2.309 68 N HA -0.106 4.638 4.740 0.006 0.000 0.182 68 N C 0.803 176.341 175.510 0.047 0.000 1.018 68 N CA 2.245 55.317 53.050 0.036 0.000 0.876 68 N CB -0.040 38.468 38.487 0.035 0.000 0.972 68 N HN 0.611 nan 8.380 nan 0.000 0.434 69 D N -0.871 119.571 120.400 0.071 0.000 2.501 69 D HA 0.294 4.938 4.640 0.006 0.000 0.226 69 D C 1.307 177.620 176.300 0.023 0.000 1.198 69 D CA -0.100 53.958 54.000 0.097 0.000 0.830 69 D CB 0.222 41.153 40.800 0.219 0.000 1.014 69 D HN 0.231 nan 8.370 nan 0.000 0.496 70 A N 1.112 123.925 122.820 -0.011 0.000 1.917 70 A HA -0.250 4.073 4.320 0.006 0.000 0.219 70 A C 1.753 179.286 177.584 -0.086 0.000 1.182 70 A CA 1.741 53.739 52.037 -0.064 0.000 0.633 70 A CB -0.400 18.581 19.000 -0.032 0.000 0.819 70 A HN 0.141 nan 8.150 nan 0.000 0.448 71 D N -0.563 119.813 120.400 -0.041 0.000 2.144 71 D HA -0.141 4.503 4.640 0.006 0.000 0.199 71 D C 2.227 178.491 176.300 -0.061 0.000 0.984 71 D CA 1.492 55.469 54.000 -0.038 0.000 0.834 71 D CB -0.361 40.431 40.800 -0.013 0.000 0.955 71 D HN 0.676 nan 8.370 nan 0.000 0.465 72 Q N 0.355 120.125 119.800 -0.051 0.000 2.083 72 Q HA 0.005 4.349 4.340 0.006 0.000 0.198 72 Q C 2.297 178.158 176.000 -0.233 0.000 0.969 72 Q CA 1.147 56.931 55.803 -0.032 0.000 0.838 72 Q CB -0.102 28.714 28.738 0.129 0.000 0.900 72 Q HN 0.189 nan 8.270 nan 0.000 0.436 73 A N 1.399 123.871 122.820 -0.581 0.000 1.892 73 A HA -0.214 4.109 4.320 0.006 0.000 0.218 73 A C 2.051 179.333 177.584 -0.503 0.000 1.188 73 A CA 1.315 52.617 52.037 -1.226 0.000 0.631 73 A CB -0.630 17.702 19.000 -1.113 0.000 0.822 73 A HN 0.273 nan 8.150 nan 0.000 0.447 74 I N -0.089 120.343 120.570 -0.230 0.000 2.226 74 I HA -0.207 3.966 4.170 0.006 0.000 0.245 74 I C 2.579 178.656 176.117 -0.065 0.000 1.100 74 I CA 1.394 62.685 61.300 -0.015 0.000 1.374 74 I CB -1.199 36.836 38.000 0.058 0.000 1.057 74 I HN 0.414 nan 8.210 nan 0.000 0.413 75 Q N 0.352 120.082 119.800 -0.117 0.000 2.079 75 Q HA -0.075 4.268 4.340 0.006 0.000 0.200 75 Q C 2.393 178.337 176.000 -0.092 0.000 0.974 75 Q CA 1.661 57.388 55.803 -0.126 0.000 0.840 75 Q CB -0.565 28.123 28.738 -0.082 0.000 0.898 75 Q HN 0.511 nan 8.270 nan 0.000 0.430 76 A N 1.265 124.052 122.820 -0.056 0.000 1.877 76 A HA -0.163 4.160 4.320 0.006 0.000 0.216 76 A C 2.076 179.681 177.584 0.036 0.000 1.186 76 A CA 1.288 53.349 52.037 0.040 0.000 0.620 76 A CB -0.473 18.652 19.000 0.208 0.000 0.822 76 A HN 0.243 nan 8.150 nan 0.000 0.443 77 I N 0.089 120.668 120.570 0.016 0.000 2.252 77 I HA -0.196 3.977 4.170 0.006 0.000 0.245 77 I C 2.363 178.539 176.117 0.099 0.000 1.102 77 I CA 1.866 63.225 61.300 0.098 0.000 1.385 77 I CB -1.208 36.883 38.000 0.151 0.000 1.064 77 I HN 0.465 nan 8.210 nan 0.000 0.414 78 K N 0.730 121.086 120.400 -0.074 0.000 2.026 78 K HA -0.279 4.044 4.320 0.006 0.000 0.208 78 K C 2.205 178.710 176.600 -0.158 0.000 1.048 78 K CA 1.816 57.888 56.287 -0.360 0.000 0.929 78 K CB -0.057 31.900 32.500 -0.905 0.000 0.713 78 K HN 0.096 nan 8.250 nan 0.000 0.439 79 Q N 0.503 120.235 119.800 -0.113 0.000 2.084 79 Q HA -0.117 4.227 4.340 0.006 0.000 0.202 79 Q C 1.726 177.716 176.000 -0.017 0.000 0.978 79 Q CA 2.430 58.198 55.803 -0.058 0.000 0.844 79 Q CB -0.513 28.204 28.738 -0.036 0.000 0.898 79 Q HN 0.342 nan 8.270 nan 0.000 0.426 80 T N 0.403 114.964 114.554 0.011 0.000 2.720 80 T HA -0.163 4.190 4.350 0.006 0.000 0.268 80 T C 1.695 176.410 174.700 0.027 0.000 1.037 80 T CA 1.735 63.853 62.100 0.029 0.000 1.144 80 T CB -0.210 68.690 68.868 0.053 0.000 0.864 80 T HN 0.328 nan 8.240 nan 0.000 0.444 81 M N -0.023 119.602 119.600 0.041 0.000 2.159 81 M HA 0.015 4.498 4.480 0.006 0.000 0.263 81 M C 2.173 178.489 176.300 0.027 0.000 1.063 81 M CA 1.483 56.812 55.300 0.050 0.000 1.110 81 M CB -0.510 32.154 32.600 0.108 0.000 1.374 81 M HN 0.220 nan 8.290 nan 0.000 0.411 82 I N 0.194 120.767 120.570 0.006 0.000 2.202 82 I HA -0.282 3.891 4.170 0.006 0.000 0.242 82 I C 1.813 177.932 176.117 0.003 0.000 1.091 82 I CA 1.205 62.504 61.300 -0.002 0.000 1.368 82 I CB -0.409 37.576 38.000 -0.026 0.000 1.058 82 I HN 0.203 nan 8.210 nan 0.000 0.410 83 D N 0.216 120.617 120.400 0.002 0.000 2.178 83 D HA -0.151 4.492 4.640 0.006 0.000 0.201 83 D C 2.087 178.392 176.300 0.010 0.000 0.980 83 D CA 1.873 55.877 54.000 0.005 0.000 0.842 83 D CB -0.280 40.524 40.800 0.006 0.000 0.948 83 D HN 0.384 nan 8.370 nan 0.000 0.472 84 T N -2.737 111.823 114.554 0.010 0.000 3.129 84 T HA 0.455 4.808 4.350 0.006 0.000 0.251 84 T C 1.169 175.881 174.700 0.020 0.000 1.117 84 T CA 0.508 62.612 62.100 0.008 0.000 1.034 84 T CB 0.167 69.029 68.868 -0.010 0.000 0.968 84 T HN 0.166 nan 8.240 nan 0.000 0.526 85 A N 0.109 122.943 122.820 0.023 0.000 2.905 85 A HA -0.142 4.181 4.320 0.006 0.000 0.260 85 A C 1.086 178.695 177.584 0.042 0.000 1.398 85 A CA 0.957 53.013 52.037 0.032 0.000 0.840 85 A CB -2.629 16.393 19.000 0.037 0.000 1.059 85 A HN 0.594 nan 8.150 nan 0.000 0.647 86 L N -0.395 120.850 121.223 0.037 0.000 2.179 86 L HA 0.395 4.738 4.340 0.006 0.000 0.208 86 L C 1.009 177.909 176.870 0.050 0.000 1.096 86 L CA 2.278 57.144 54.840 0.045 0.000 0.779 86 L CB -0.032 42.046 42.059 0.031 0.000 0.922 86 L HN 0.900 nan 8.230 nan 0.000 0.443 87 I N -4.348 116.250 120.570 0.048 0.000 3.145 87 I HA 0.400 4.574 4.170 0.006 0.000 0.313 87 I C -0.932 175.204 176.117 0.032 0.000 1.122 87 I CA -0.966 60.364 61.300 0.050 0.000 0.987 87 I CB 1.609 39.654 38.000 0.075 0.000 1.236 87 I HN -0.195 nan 8.210 nan 0.000 0.453 88 Q N 1.677 121.493 119.800 0.028 0.000 2.243 88 Q HA 0.473 4.817 4.340 0.006 0.000 0.252 88 Q C 0.075 176.077 176.000 0.004 0.000 0.909 88 Q CA -0.602 55.210 55.803 0.015 0.000 0.922 88 Q CB 2.009 30.756 28.738 0.015 0.000 1.215 88 Q HN 0.922 nan 8.270 nan 0.000 0.427 89 G N 0.000 108.797 108.800 -0.006 0.000 5.446 89 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 89 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 89 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925