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 2jik_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXDYL VTEEEINLTR GPSGLGFNIV GGTDQQYVSN DSGIYVSRIK DATA SEQUENCE ENGAAALDGR LQEGDKILSV NGQDLKNLLH QDAVDLFRNA GYAVSLRVQH DATA SEQUENCE RLESSI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.615 174.600 0.026 0.000 1.055 -1 S CA 0.000 58.212 58.200 0.019 0.000 1.107 -1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 7 Y N 1.350 121.662 120.300 0.019 0.000 2.574 7 Y HA 0.200 4.308 4.550 -0.737 0.000 0.294 7 Y C 1.695 177.610 175.900 0.025 0.000 1.142 7 Y CA 0.648 58.760 58.100 0.020 0.000 1.314 7 Y CB -0.745 37.724 38.460 0.015 0.000 0.991 7 Y HN -0.033 nan 8.280 nan 0.000 0.555 8 L N 1.025 121.997 121.223 -0.419 0.000 2.395 8 L HA 0.067 3.963 4.340 -0.740 0.000 0.218 8 L C 0.310 177.144 176.870 -0.061 0.000 1.130 8 L CA 0.072 54.771 54.840 -0.235 0.000 0.826 8 L CB -0.138 41.739 42.059 -0.304 0.000 0.941 8 L HN 0.303 nan 8.230 nan 0.000 0.451 9 V N -3.966 115.927 119.914 -0.034 0.000 2.876 9 V HA 0.794 4.470 4.120 -0.740 0.000 0.312 9 V C -0.294 175.827 176.094 0.045 0.000 1.085 9 V CA -0.438 61.873 62.300 0.018 0.000 0.945 9 V CB 1.639 33.463 31.823 0.002 0.000 1.017 9 V HN 0.115 nan 8.190 nan 0.000 0.428 10 T N 0.430 115.029 114.554 0.076 0.000 2.864 10 T HA 0.785 4.691 4.350 -0.740 0.000 0.289 10 T C -0.733 173.987 174.700 0.033 0.000 1.082 10 T CA -0.714 61.429 62.100 0.073 0.000 1.009 10 T CB 2.525 71.462 68.868 0.116 0.000 1.234 10 T HN 0.890 nan 8.240 nan 0.000 0.526 11 E N -0.337 119.868 120.200 0.009 0.000 2.336 11 E HA 0.621 4.527 4.350 -0.740 0.000 0.267 11 E C -1.147 175.426 176.600 -0.045 0.000 0.906 11 E CA -0.841 55.522 56.400 -0.062 0.000 0.781 11 E CB 2.461 32.129 29.700 -0.052 0.000 1.261 11 E HN 0.758 nan 8.360 nan 0.000 0.436 12 E N 1.217 121.348 120.200 -0.117 0.000 2.352 12 E HA 0.171 4.077 4.350 -0.740 0.000 0.280 12 E C -1.708 174.851 176.600 -0.068 0.000 0.930 12 E CA -0.547 55.823 56.400 -0.049 0.000 0.765 12 E CB 1.879 31.604 29.700 0.041 0.000 1.219 12 E HN 0.299 nan 8.360 nan 0.000 0.434 13 E N 3.597 123.780 120.200 -0.030 0.000 2.194 13 E HA 0.360 4.266 4.350 -0.740 0.000 0.284 13 E C -1.125 175.467 176.600 -0.013 0.000 1.035 13 E CA -0.127 56.255 56.400 -0.029 0.000 0.836 13 E CB 0.685 30.373 29.700 -0.020 0.000 1.070 13 E HN 0.368 nan 8.360 nan 0.000 0.401 14 I N 4.505 125.064 120.570 -0.019 0.000 2.433 14 I HA 0.359 4.085 4.170 -0.740 0.000 0.292 14 I C -0.368 175.750 176.117 0.002 0.000 1.001 14 I CA -0.846 60.452 61.300 -0.003 0.000 1.119 14 I CB 1.693 39.685 38.000 -0.013 0.000 1.289 14 I HN 0.396 nan 8.210 nan 0.000 0.438 15 N N 7.734 126.442 118.700 0.013 0.000 2.442 15 N HA 0.548 4.844 4.740 -0.740 0.000 0.274 15 N C -1.180 174.352 175.510 0.037 0.000 1.002 15 N CA -0.474 52.587 53.050 0.018 0.000 0.910 15 N CB 2.551 41.046 38.487 0.013 0.000 1.244 15 N HN 0.360 nan 8.380 nan 0.000 0.492 16 L N 1.204 122.459 121.223 0.053 0.000 2.334 16 L HA 0.502 4.398 4.340 -0.740 0.000 0.273 16 L C 0.321 177.242 176.870 0.085 0.000 1.013 16 L CA -0.648 54.239 54.840 0.077 0.000 0.816 16 L CB 1.923 44.051 42.059 0.114 0.000 1.278 16 L HN 0.279 nan 8.230 nan 0.000 0.431 17 T N 2.045 116.658 114.554 0.098 0.000 2.771 17 T HA 0.293 4.199 4.350 -0.740 0.000 0.281 17 T C -0.093 174.679 174.700 0.119 0.000 0.982 17 T CA -0.474 61.702 62.100 0.126 0.000 0.978 17 T CB 1.133 70.072 68.868 0.119 0.000 0.930 17 T HN 0.397 nan 8.240 nan 0.000 0.447 18 R N 2.508 123.090 120.500 0.136 0.000 2.202 18 R HA 0.526 4.423 4.340 -0.740 0.000 0.334 18 R C 0.375 176.733 176.300 0.096 0.000 1.036 18 R CA -0.252 55.915 56.100 0.111 0.000 0.878 18 R CB 0.259 30.624 30.300 0.107 0.000 1.067 18 R HN 0.835 nan 8.270 nan 0.000 0.457 19 G N 3.524 112.366 108.800 0.069 0.000 2.795 19 G HA2 0.306 3.823 3.960 -0.740 0.000 0.267 19 G HA3 0.306 3.823 3.960 -0.740 0.000 0.267 19 G C -1.792 173.130 174.900 0.037 0.000 1.362 19 G CA -1.019 44.110 45.100 0.048 0.000 1.048 19 G HN 0.416 nan 8.290 nan 0.000 0.547 20 P HA -0.046 nan 4.420 nan 0.000 0.217 20 P C 1.882 179.193 177.300 0.017 0.000 1.148 20 P CA 1.283 64.394 63.100 0.018 0.000 0.828 20 P CB 0.202 31.910 31.700 0.013 0.000 0.783 21 S N -1.442 114.271 115.700 0.021 0.000 2.555 21 S HA 0.269 4.295 4.470 -0.740 0.000 0.230 21 S C 1.157 175.768 174.600 0.019 0.000 0.978 21 S CA 0.736 58.948 58.200 0.019 0.000 0.934 21 S CB -0.858 62.356 63.200 0.024 0.000 0.766 21 S HN 0.489 nan 8.310 nan 0.000 0.533 22 G N 0.837 109.651 108.800 0.023 0.000 2.796 22 G HA2 -0.210 3.306 3.960 -0.740 0.000 0.571 22 G HA3 -0.210 3.306 3.960 -0.740 0.000 0.571 22 G C 0.303 175.225 174.900 0.037 0.000 1.370 22 G CA -0.314 44.796 45.100 0.017 0.000 0.856 22 G HN 0.268 nan 8.290 nan 0.000 0.538 23 L N 1.185 122.423 121.223 0.025 0.000 2.156 23 L HA 0.258 4.154 4.340 -0.740 0.000 0.208 23 L C 2.425 179.379 176.870 0.139 0.000 1.095 23 L CA 1.270 56.170 54.840 0.100 0.000 0.770 23 L CB -0.664 41.450 42.059 0.092 0.000 0.914 23 L HN 2.264 nan 8.230 nan 0.000 0.439 24 G N 0.971 109.775 108.800 0.007 0.000 2.298 24 G HA2 -0.299 3.218 3.960 -0.740 0.000 0.287 24 G HA3 -0.299 3.218 3.960 -0.740 0.000 0.287 24 G C -0.184 174.806 174.900 0.149 0.000 1.075 24 G CA 0.422 45.549 45.100 0.045 0.000 0.960 24 G HN 0.403 nan 8.290 nan 0.000 0.502 25 F N -2.103 117.813 119.950 -0.056 0.000 2.662 25 F HA 0.820 4.882 4.527 -0.775 0.000 0.312 25 F C -0.733 174.999 175.800 -0.115 0.000 1.113 25 F CA -2.156 55.800 58.000 -0.073 0.000 0.951 25 F CB 0.953 39.909 39.000 -0.074 0.000 1.344 25 F HN -0.032 nan 8.300 nan 0.000 0.462 26 N N 1.682 120.413 118.700 0.052 0.000 2.319 26 N HA 0.691 4.987 4.740 -0.740 0.000 0.305 26 N C -1.113 174.401 175.510 0.007 0.000 1.103 26 N CA -0.562 52.452 53.050 -0.060 0.000 0.815 26 N CB 2.378 40.855 38.487 -0.017 0.000 1.288 26 N HN 0.890 nan 8.380 nan 0.000 0.493 27 I N -1.843 118.676 120.570 -0.085 0.000 2.740 27 I HA 0.816 4.542 4.170 -0.740 0.000 0.303 27 I C -0.248 175.876 176.117 0.012 0.000 1.044 27 I CA -1.142 60.121 61.300 -0.061 0.000 1.064 27 I CB 1.953 39.844 38.000 -0.181 0.000 1.249 27 I HN 0.208 nan 8.210 nan 0.000 0.433 28 V N 1.270 121.170 119.914 -0.023 0.000 3.001 28 V HA 1.100 4.776 4.120 -0.740 0.000 0.314 28 V C 0.144 176.284 176.094 0.076 0.000 1.099 28 V CA 0.096 62.395 62.300 -0.002 0.000 0.989 28 V CB 0.734 32.328 31.823 -0.382 0.000 1.040 28 V HN 1.691 nan 8.190 nan 0.000 0.434 29 G N -0.219 108.706 108.800 0.209 0.000 2.462 29 G HA2 0.607 4.123 3.960 -0.740 0.000 0.685 29 G HA3 0.607 4.123 3.960 -0.740 0.000 0.685 29 G C 0.051 175.122 174.900 0.284 0.000 1.295 29 G CA -0.091 45.150 45.100 0.234 0.000 0.941 29 G HN 3.064 nan 8.290 nan 0.000 0.554 30 G N -2.759 106.151 108.800 0.184 0.000 2.334 30 G HA2 0.565 4.081 3.960 -0.740 0.000 0.566 30 G HA3 0.565 4.081 3.960 -0.740 0.000 0.566 30 G C 0.891 175.858 174.900 0.112 0.000 1.413 30 G CA 0.834 46.021 45.100 0.144 0.000 0.993 30 G HN 2.394 nan 8.290 nan 0.000 0.642 31 T N -2.378 112.225 114.554 0.082 0.000 2.849 31 T HA -0.085 3.821 4.350 -0.740 0.000 0.270 31 T C 1.464 176.201 174.700 0.061 0.000 1.066 31 T CA 2.428 64.566 62.100 0.064 0.000 1.130 31 T CB -0.191 68.705 68.868 0.046 0.000 0.864 31 T HN 0.851 nan 8.240 nan 0.000 0.481 32 D N 0.249 120.691 120.400 0.068 0.000 2.369 32 D HA 0.025 4.221 4.640 -0.740 0.000 0.211 32 D C 0.785 177.111 176.300 0.044 0.000 1.077 32 D CA -0.074 53.958 54.000 0.052 0.000 0.842 32 D CB -0.124 40.706 40.800 0.051 0.000 0.947 32 D HN 0.516 nan 8.370 nan 0.000 0.509 33 Q N 0.740 120.577 119.800 0.061 0.000 3.007 33 Q HA 0.162 4.058 4.340 -0.740 0.000 0.321 33 Q C -0.804 175.257 176.000 0.102 0.000 0.784 33 Q CA -0.233 55.595 55.803 0.041 0.000 0.990 33 Q CB 1.268 29.978 28.738 -0.047 0.000 1.493 33 Q HN 0.203 nan 8.270 nan 0.000 0.382 34 Q N 0.480 120.342 119.800 0.104 0.000 2.274 34 Q HA -0.036 3.860 4.340 -0.740 0.000 0.280 34 Q C 0.222 176.339 176.000 0.195 0.000 1.047 34 Q CA 0.155 56.045 55.803 0.145 0.000 0.907 34 Q CB 0.654 29.454 28.738 0.102 0.000 1.171 34 Q HN 0.416 nan 8.270 nan 0.000 0.381 35 Y N 3.537 123.893 120.300 0.094 0.000 2.224 35 Y HA -0.118 4.518 4.550 0.143 0.000 0.289 35 Y C 0.714 176.616 175.900 0.005 0.000 1.146 35 Y CA 0.924 59.058 58.100 0.056 0.000 1.182 35 Y CB 0.446 38.958 38.460 0.087 0.000 0.983 35 Y HN 0.443 nan 8.280 nan 0.000 0.524 36 V N -3.342 116.586 119.914 0.022 0.000 3.130 36 V HA 0.497 4.173 4.120 -0.740 0.000 0.310 36 V C 0.026 176.124 176.094 0.007 0.000 1.158 36 V CA -1.159 61.103 62.300 -0.064 0.000 1.029 36 V CB 1.205 32.956 31.823 -0.121 0.000 1.057 36 V HN -0.045 nan 8.190 nan 0.000 0.436 37 S N 2.272 117.966 115.700 -0.010 0.000 2.546 37 S HA 0.180 4.206 4.470 -0.740 0.000 0.290 37 S C 0.972 175.585 174.600 0.022 0.000 1.290 37 S CA 1.284 59.488 58.200 0.008 0.000 1.069 37 S CB -1.036 62.162 63.200 -0.004 0.000 0.846 37 S HN 1.950 nan 8.310 nan 0.000 0.495 38 N N 1.833 120.554 118.700 0.035 0.000 2.850 38 N HA -0.178 4.118 4.740 -0.740 0.000 0.249 38 N C -1.413 174.133 175.510 0.060 0.000 1.060 38 N CA 1.416 54.490 53.050 0.040 0.000 0.825 38 N CB -1.050 37.453 38.487 0.026 0.000 1.132 38 N HN 0.708 nan 8.380 nan 0.000 0.564 39 D N -0.799 119.654 120.400 0.088 0.000 2.469 39 D HA 0.454 4.651 4.640 -0.740 0.000 0.251 39 D C -0.165 176.237 176.300 0.169 0.000 1.173 39 D CA -0.324 53.758 54.000 0.137 0.000 0.882 39 D CB 0.844 41.748 40.800 0.172 0.000 1.129 39 D HN 0.084 nan 8.370 nan 0.000 0.549 40 S N 1.551 117.329 115.700 0.131 0.000 2.634 40 S HA 0.285 4.311 4.470 -0.740 0.000 0.221 40 S C 1.002 175.662 174.600 0.100 0.000 0.952 40 S CA -0.400 57.870 58.200 0.115 0.000 0.930 40 S CB 0.308 63.551 63.200 0.072 0.000 0.780 40 S HN 0.585 nan 8.310 nan 0.000 0.498 41 G N 1.649 110.518 108.800 0.116 0.000 2.594 41 G HA2 0.395 3.911 3.960 -0.740 0.000 0.243 41 G HA3 0.395 3.911 3.960 -0.740 0.000 0.243 41 G C -0.260 174.518 174.900 -0.203 0.000 1.229 41 G CA -0.334 44.699 45.100 -0.111 0.000 0.843 41 G HN 0.252 nan 8.290 nan 0.000 0.578 42 I N 1.113 121.478 120.570 -0.341 0.000 2.315 42 I HA 0.325 4.051 4.170 -0.740 0.000 0.291 42 I C -0.747 175.112 176.117 -0.431 0.000 1.006 42 I CA -0.766 60.400 61.300 -0.224 0.000 1.265 42 I CB 0.562 38.524 38.000 -0.063 0.000 1.387 42 I HN 0.327 nan 8.210 nan 0.000 0.475 43 Y N 4.223 124.481 120.300 -0.071 0.000 2.536 43 Y HA 0.447 4.496 4.550 -0.834 0.000 0.347 43 Y C 0.208 176.043 175.900 -0.108 0.000 1.000 43 Y CA -1.059 56.985 58.100 -0.094 0.000 1.051 43 Y CB 1.829 40.202 38.460 -0.145 0.000 1.259 43 Y HN 0.164 nan 8.280 nan 0.000 0.468 44 V N 2.497 122.469 119.914 0.095 0.000 2.455 44 V HA 0.056 3.732 4.120 -0.740 0.000 0.273 44 V C 0.640 176.762 176.094 0.047 0.000 1.045 44 V CA 0.559 62.894 62.300 0.057 0.000 0.976 44 V CB 0.763 32.579 31.823 -0.011 0.000 0.993 44 V HN 1.044 nan 8.190 nan 0.000 0.475 45 S N 4.552 120.268 115.700 0.026 0.000 2.441 45 S HA 0.191 4.217 4.470 -0.740 0.000 0.224 45 S C 0.801 175.433 174.600 0.053 0.000 1.043 45 S CA -0.112 58.100 58.200 0.020 0.000 0.948 45 S CB 0.337 63.527 63.200 -0.017 0.000 0.810 45 S HN 0.671 nan 8.310 nan 0.000 0.504 46 R N -0.139 120.400 120.500 0.065 0.000 2.626 46 R HA 0.630 4.527 4.340 -0.740 0.000 0.274 46 R C -2.163 174.196 176.300 0.099 0.000 1.031 46 R CA -0.706 55.434 56.100 0.067 0.000 0.898 46 R CB 1.414 31.745 30.300 0.051 0.000 1.222 46 R HN 0.295 nan 8.270 nan 0.000 0.455 47 I N 3.783 124.401 120.570 0.080 0.000 2.389 47 I HA 0.339 4.066 4.170 -0.740 0.000 0.288 47 I C -0.235 175.925 176.117 0.072 0.000 0.999 47 I CA -0.851 60.507 61.300 0.097 0.000 1.129 47 I CB 2.019 40.052 38.000 0.056 0.000 1.288 47 I HN 0.402 nan 8.210 nan 0.000 0.444 48 K N 5.555 126.003 120.400 0.080 0.000 2.205 48 K HA 0.289 4.166 4.320 -0.740 0.000 0.279 48 K C -0.243 176.384 176.600 0.046 0.000 1.027 48 K CA -0.620 55.698 56.287 0.051 0.000 0.932 48 K CB 0.931 33.455 32.500 0.040 0.000 1.032 48 K HN 0.497 nan 8.250 nan 0.000 0.466 49 E N 1.733 121.953 120.200 0.033 0.000 2.442 49 E HA -0.125 3.781 4.350 -0.740 0.000 0.262 49 E C -0.148 176.469 176.600 0.029 0.000 1.004 49 E CA 0.531 56.947 56.400 0.028 0.000 0.928 49 E CB 0.160 29.873 29.700 0.021 0.000 0.937 49 E HN 0.640 nan 8.360 nan 0.000 0.446 50 N N -0.337 118.381 118.700 0.029 0.000 2.965 50 N HA -0.175 4.121 4.740 -0.740 0.000 0.232 50 N C 0.234 175.765 175.510 0.035 0.000 0.913 50 N CA 0.413 53.480 53.050 0.028 0.000 0.981 50 N CB -0.952 37.548 38.487 0.021 0.000 1.077 50 N HN 0.565 nan 8.380 nan 0.000 0.589 51 G N -0.637 108.191 108.800 0.047 0.000 2.547 51 G HA2 0.635 4.152 3.960 -0.740 0.000 0.291 51 G HA3 0.635 4.152 3.960 -0.740 0.000 0.291 51 G C 1.020 175.963 174.900 0.072 0.000 1.211 51 G CA 0.000 45.136 45.100 0.060 0.000 0.950 51 G HN 0.210 nan 8.290 nan 0.000 0.504 52 A N 0.009 122.881 122.820 0.088 0.000 1.902 52 A HA 0.133 4.009 4.320 -0.740 0.000 0.217 52 A C 2.714 180.353 177.584 0.091 0.000 1.181 52 A CA 2.542 54.632 52.037 0.089 0.000 0.623 52 A CB -0.845 18.216 19.000 0.102 0.000 0.818 52 A HN 1.267 nan 8.150 nan 0.000 0.443 53 A N -0.185 122.711 122.820 0.128 0.000 1.902 53 A HA 0.161 4.038 4.320 -0.740 0.000 0.217 53 A C 2.498 180.108 177.584 0.043 0.000 1.181 53 A CA 2.093 54.178 52.037 0.080 0.000 0.623 53 A CB -0.970 18.085 19.000 0.092 0.000 0.818 53 A HN 1.038 nan 8.150 nan 0.000 0.443 54 A N -0.676 122.178 122.820 0.056 0.000 1.898 54 A HA 0.031 3.907 4.320 -0.740 0.000 0.216 54 A C 2.010 179.611 177.584 0.029 0.000 1.181 54 A CA 1.618 53.676 52.037 0.036 0.000 0.620 54 A CB -0.543 18.482 19.000 0.040 0.000 0.819 54 A HN 0.387 nan 8.150 nan 0.000 0.442 55 L N 0.498 121.742 121.223 0.035 0.000 2.046 55 L HA -0.187 3.709 4.340 -0.740 0.000 0.208 55 L C 2.305 179.190 176.870 0.025 0.000 1.077 55 L CA 2.232 57.090 54.840 0.029 0.000 0.747 55 L CB -0.646 41.433 42.059 0.033 0.000 0.896 55 L HN 0.574 nan 8.230 nan 0.000 0.432 56 D N -0.856 119.561 120.400 0.029 0.000 2.144 56 D HA -0.148 4.048 4.640 -0.740 0.000 0.200 56 D C 1.760 178.069 176.300 0.015 0.000 0.978 56 D CA 1.381 55.396 54.000 0.025 0.000 0.833 56 D CB 0.266 41.084 40.800 0.030 0.000 0.961 56 D HN 0.388 nan 8.370 nan 0.000 0.470 57 G N 0.854 109.660 108.800 0.010 0.000 2.225 57 G HA2 -0.340 3.176 3.960 -0.740 0.000 0.254 57 G HA3 -0.340 3.176 3.960 -0.740 0.000 0.254 57 G C 1.433 176.329 174.900 -0.006 0.000 0.988 57 G CA 0.515 45.616 45.100 0.001 0.000 0.625 57 G HN 0.402 nan 8.290 nan 0.000 0.527 58 R N -0.747 119.757 120.500 0.006 0.000 2.093 58 R HA 0.278 4.174 4.340 -0.740 0.000 0.224 58 R C 1.313 177.651 176.300 0.062 0.000 1.101 58 R CA 0.514 56.630 56.100 0.026 0.000 0.979 58 R CB -0.089 30.246 30.300 0.058 0.000 0.877 58 R HN 0.378 nan 8.270 nan 0.000 0.441 59 L N 1.840 123.074 121.223 0.018 0.000 2.453 59 L HA -0.011 3.885 4.340 -0.740 0.000 0.272 59 L C -0.434 176.437 176.870 0.002 0.000 1.182 59 L CA 0.912 55.745 54.840 -0.011 0.000 0.858 59 L CB 0.702 42.645 42.059 -0.193 0.000 1.120 59 L HN 0.042 nan 8.230 nan 0.000 0.474 60 Q N 3.503 123.333 119.800 0.050 0.000 2.377 60 Q HA 0.352 4.249 4.340 -0.740 0.000 0.271 60 Q C -0.900 175.122 176.000 0.037 0.000 1.077 60 Q CA -0.701 55.123 55.803 0.034 0.000 0.820 60 Q CB 1.804 30.566 28.738 0.040 0.000 1.347 60 Q HN 0.596 nan 8.270 nan 0.000 0.444 61 E N 0.010 120.229 120.200 0.031 0.000 2.415 61 E HA 0.272 4.178 4.350 -0.740 0.000 0.263 61 E C 0.605 177.247 176.600 0.071 0.000 0.995 61 E CA 0.827 57.255 56.400 0.045 0.000 0.915 61 E CB 0.292 30.017 29.700 0.042 0.000 0.951 61 E HN 0.899 nan 8.360 nan 0.000 0.449 62 G N 3.255 112.111 108.800 0.095 0.000 2.194 62 G HA2 -0.218 3.298 3.960 -0.740 0.000 0.236 62 G HA3 -0.218 3.298 3.960 -0.740 0.000 0.236 62 G C -0.095 174.926 174.900 0.201 0.000 0.987 62 G CA -0.157 45.020 45.100 0.129 0.000 0.635 62 G HN 0.570 nan 8.290 nan 0.000 0.520 63 D N 0.899 121.393 120.400 0.156 0.000 2.443 63 D HA 0.364 4.560 4.640 -0.740 0.000 0.239 63 D C 0.615 176.998 176.300 0.140 0.000 1.136 63 D CA 0.429 54.506 54.000 0.128 0.000 0.879 63 D CB 0.882 41.704 40.800 0.036 0.000 1.195 63 D HN 0.437 nan 8.370 nan 0.000 0.443 64 K N 2.287 122.726 120.400 0.065 0.000 2.201 64 K HA 0.338 4.214 4.320 -0.740 0.000 0.278 64 K C -0.419 176.090 176.600 -0.151 0.000 1.027 64 K CA -0.529 55.659 56.287 -0.165 0.000 0.909 64 K CB 0.564 32.949 32.500 -0.191 0.000 1.062 64 K HN 0.380 nan 8.250 nan 0.000 0.465 65 I N 6.955 127.433 120.570 -0.153 0.000 2.304 65 I HA 0.046 3.772 4.170 -0.740 0.000 0.291 65 I C 0.846 176.918 176.117 -0.075 0.000 1.018 65 I CA -0.278 60.991 61.300 -0.051 0.000 1.260 65 I CB 1.038 39.109 38.000 0.118 0.000 1.390 65 I HN 0.672 nan 8.210 nan 0.000 0.475 66 L N 3.962 125.138 121.223 -0.079 0.000 2.253 66 L HA 0.175 4.071 4.340 -0.740 0.000 0.205 66 L C 0.907 177.732 176.870 -0.076 0.000 1.078 66 L CA 0.689 55.480 54.840 -0.081 0.000 0.805 66 L CB 0.011 42.023 42.059 -0.078 0.000 0.963 66 L HN 0.556 nan 8.230 nan 0.000 0.459 67 S N -1.187 114.465 115.700 -0.081 0.000 2.550 67 S HA 0.643 4.669 4.470 -0.740 0.000 0.270 67 S C -1.327 173.187 174.600 -0.143 0.000 1.145 67 S CA -0.527 57.609 58.200 -0.106 0.000 0.852 67 S CB 2.052 65.199 63.200 -0.089 0.000 1.119 67 S HN -0.201 nan 8.310 nan 0.000 0.465 68 V N 4.619 124.403 119.914 -0.217 0.000 2.525 68 V HA 0.512 4.188 4.120 -0.740 0.000 0.299 68 V C -0.391 175.572 176.094 -0.218 0.000 1.034 68 V CA -0.902 61.223 62.300 -0.292 0.000 0.863 68 V CB 1.463 32.896 31.823 -0.650 0.000 0.999 68 V HN 1.015 nan 8.190 nan 0.000 0.423 69 N N 3.779 122.385 118.700 -0.157 0.000 2.716 69 N HA -0.227 4.070 4.740 -0.740 0.000 0.250 69 N C 1.232 176.677 175.510 -0.108 0.000 1.033 69 N CA 1.627 54.603 53.050 -0.124 0.000 0.727 69 N CB -0.945 37.463 38.487 -0.133 0.000 0.950 69 N HN 1.628 nan 8.380 nan 0.000 0.541 70 G N -1.154 107.587 108.800 -0.099 0.000 2.179 70 G HA2 -0.345 3.171 3.960 -0.740 0.000 0.260 70 G HA3 -0.345 3.171 3.960 -0.740 0.000 0.260 70 G C -0.134 174.716 174.900 -0.085 0.000 0.977 70 G CA 0.603 45.655 45.100 -0.081 0.000 0.641 70 G HN 0.561 nan 8.290 nan 0.000 0.533 71 Q N 1.062 120.796 119.800 -0.109 0.000 2.314 71 Q HA 0.467 4.363 4.340 -0.740 0.000 0.259 71 Q C -0.869 175.065 176.000 -0.109 0.000 0.951 71 Q CA -0.824 54.915 55.803 -0.105 0.000 0.909 71 Q CB 1.269 29.933 28.738 -0.124 0.000 1.236 71 Q HN 0.261 nan 8.270 nan 0.000 0.444 72 D N 2.052 122.403 120.400 -0.082 0.000 2.382 72 D HA 0.077 4.273 4.640 -0.740 0.000 0.245 72 D C -0.175 176.081 176.300 -0.074 0.000 1.120 72 D CA 0.005 53.961 54.000 -0.074 0.000 0.890 72 D CB 1.014 41.781 40.800 -0.055 0.000 1.201 72 D HN 0.344 nan 8.370 nan 0.000 0.433 73 L N 1.513 122.693 121.223 -0.070 0.000 3.034 73 L HA 0.186 4.083 4.340 -0.740 0.000 0.245 73 L C 0.894 177.736 176.870 -0.047 0.000 1.295 73 L CA -0.116 54.690 54.840 -0.056 0.000 1.068 73 L CB -0.486 41.546 42.059 -0.045 0.000 1.426 73 L HN 0.294 nan 8.230 nan 0.000 0.531 74 K N -0.024 120.352 120.400 -0.041 0.000 2.227 74 K HA 0.432 4.309 4.320 -0.740 0.000 0.280 74 K C 0.699 177.289 176.600 -0.016 0.000 1.041 74 K CA -0.498 55.771 56.287 -0.029 0.000 0.905 74 K CB -0.079 32.404 32.500 -0.027 0.000 1.068 74 K HN 0.364 nan 8.250 nan 0.000 0.470 75 N N 0.838 119.535 118.700 -0.005 0.000 2.714 75 N HA -0.156 4.141 4.740 -0.740 0.000 0.252 75 N C -0.516 174.999 175.510 0.008 0.000 1.014 75 N CA 0.748 53.802 53.050 0.007 0.000 0.735 75 N CB -1.346 37.145 38.487 0.007 0.000 0.924 75 N HN 0.696 nan 8.380 nan 0.000 0.540 76 L N 0.145 121.373 121.223 0.008 0.000 2.360 76 L HA 0.443 4.339 4.340 -0.740 0.000 0.271 76 L C 1.221 178.111 176.870 0.033 0.000 1.057 76 L CA -0.943 53.903 54.840 0.011 0.000 0.803 76 L CB 0.862 42.920 42.059 -0.003 0.000 1.207 76 L HN 0.010 nan 8.230 nan 0.000 0.445 77 L N 1.008 122.253 121.223 0.038 0.000 2.499 77 L HA -0.082 3.814 4.340 -0.740 0.000 0.281 77 L C 1.501 178.422 176.870 0.085 0.000 1.234 77 L CA 0.124 55.004 54.840 0.067 0.000 0.839 77 L CB 0.146 42.239 42.059 0.056 0.000 1.104 77 L HN 0.627 nan 8.230 nan 0.000 0.500 78 H N 1.011 120.098 119.070 0.029 0.000 2.321 78 H HA -0.250 3.842 4.556 -0.773 0.000 0.295 78 H C 1.998 177.346 175.328 0.033 0.000 1.102 78 H CA 2.469 58.535 56.048 0.031 0.000 1.266 78 H CB 0.256 30.033 29.762 0.026 0.000 1.363 78 H HN 0.662 nan 8.280 nan 0.000 0.492 79 Q N 0.243 120.094 119.800 0.085 0.000 2.167 79 Q HA -0.111 3.785 4.340 -0.740 0.000 0.202 79 Q C 1.597 177.590 176.000 -0.011 0.000 0.970 79 Q CA 1.835 57.653 55.803 0.026 0.000 0.855 79 Q CB -0.159 28.619 28.738 0.067 0.000 0.911 79 Q HN 0.571 nan 8.270 nan 0.000 0.438 80 D N -0.348 120.053 120.400 0.000 0.000 2.117 80 D HA -0.115 4.082 4.640 -0.740 0.000 0.197 80 D C 1.594 177.884 176.300 -0.017 0.000 0.987 80 D CA 1.386 55.381 54.000 -0.008 0.000 0.829 80 D CB -0.327 40.471 40.800 -0.003 0.000 0.961 80 D HN 0.375 nan 8.370 nan 0.000 0.460 81 A N 0.792 123.600 122.820 -0.021 0.000 1.865 81 A HA -0.172 3.704 4.320 -0.740 0.000 0.217 81 A C 2.575 180.239 177.584 0.133 0.000 1.191 81 A CA 1.555 53.607 52.037 0.025 0.000 0.623 81 A CB -0.940 18.068 19.000 0.013 0.000 0.826 81 A HN 0.140 nan 8.150 nan 0.000 0.444 82 V N 0.871 120.786 119.914 0.002 0.000 2.324 82 V HA -0.298 3.378 4.120 -0.740 0.000 0.250 82 V C 2.172 178.335 176.094 0.115 0.000 1.060 82 V CA 2.431 64.755 62.300 0.040 0.000 1.042 82 V CB -0.935 30.817 31.823 -0.118 0.000 0.650 82 V HN 0.526 nan 8.190 nan 0.000 0.450 83 D N 0.017 120.440 120.400 0.038 0.000 2.149 83 D HA -0.135 4.061 4.640 -0.740 0.000 0.198 83 D C 2.102 178.402 176.300 -0.000 0.000 0.990 83 D CA 1.107 55.118 54.000 0.017 0.000 0.839 83 D CB -0.294 40.503 40.800 -0.005 0.000 0.948 83 D HN 0.370 nan 8.370 nan 0.000 0.460 84 L N -0.511 120.686 121.223 -0.043 0.000 2.131 84 L HA -0.157 3.739 4.340 -0.740 0.000 0.210 84 L C 2.207 178.938 176.870 -0.233 0.000 1.092 84 L CA 0.841 55.572 54.840 -0.182 0.000 0.759 84 L CB -0.384 41.490 42.059 -0.309 0.000 0.903 84 L HN -0.010 nan 8.230 nan 0.000 0.435 85 F N -0.404 119.510 119.950 -0.060 0.000 2.149 85 F HA -0.035 4.061 4.527 -0.717 0.000 0.294 85 F C 2.681 178.440 175.800 -0.069 0.000 1.095 85 F CA 0.871 58.834 58.000 -0.061 0.000 1.276 85 F CB -0.333 38.609 39.000 -0.097 0.000 1.023 85 F HN -0.175 nan 8.300 nan 0.000 0.480 86 R N 0.194 120.769 120.500 0.125 0.000 2.189 86 R HA -0.023 3.873 4.340 -0.740 0.000 0.218 86 R C 1.050 177.361 176.300 0.019 0.000 1.074 86 R CA 0.724 56.851 56.100 0.045 0.000 0.991 86 R CB -0.389 29.921 30.300 0.017 0.000 0.883 86 R HN 0.261 nan 8.270 nan 0.000 0.457 87 N N 0.659 119.363 118.700 0.006 0.000 2.398 87 N HA 0.050 4.346 4.740 -0.740 0.000 0.188 87 N C 0.266 175.763 175.510 -0.021 0.000 1.122 87 N CA 0.165 53.208 53.050 -0.011 0.000 0.866 87 N CB 0.354 38.827 38.487 -0.022 0.000 0.970 87 N HN 0.134 nan 8.380 nan 0.000 0.462 88 A N -0.071 122.736 122.820 -0.021 0.000 2.327 88 A HA 0.610 4.486 4.320 -0.740 0.000 0.255 88 A C 1.120 178.690 177.584 -0.024 0.000 1.099 88 A CA 0.116 52.129 52.037 -0.040 0.000 0.801 88 A CB -0.004 18.972 19.000 -0.041 0.000 1.062 88 A HN 0.221 nan 8.150 nan 0.000 0.496 89 G N -1.691 107.074 108.800 -0.057 0.000 2.945 89 G HA2 0.376 3.892 3.960 -0.740 0.000 0.156 89 G HA3 0.376 3.892 3.960 -0.740 0.000 0.156 89 G C 0.620 175.514 174.900 -0.009 0.000 1.375 89 G CA 0.507 45.590 45.100 -0.029 0.000 1.039 89 G HN 1.054 nan 8.290 nan 0.000 0.586 90 Y N -0.788 119.521 120.300 0.014 0.000 2.395 90 Y HA 0.564 4.671 4.550 -0.739 0.000 0.293 90 Y C 1.066 176.981 175.900 0.025 0.000 1.123 90 Y CA 0.007 58.118 58.100 0.019 0.000 1.227 90 Y CB -0.212 38.256 38.460 0.014 0.000 1.012 90 Y HN 0.353 nan 8.280 nan 0.000 0.552 91 A N 1.390 123.923 122.820 -0.478 0.000 2.287 91 A HA 0.689 4.565 4.320 -0.740 0.000 0.317 91 A C -1.316 176.164 177.584 -0.172 0.000 1.220 91 A CA -0.607 51.265 52.037 -0.275 0.000 0.835 91 A CB 0.987 19.723 19.000 -0.439 0.000 1.180 91 A HN 0.124 nan 8.150 nan 0.000 0.500 92 V N 2.787 122.670 119.914 -0.051 0.000 2.483 92 V HA 0.528 4.204 4.120 -0.740 0.000 0.297 92 V C 0.249 176.338 176.094 -0.008 0.000 1.027 92 V CA -0.424 61.861 62.300 -0.024 0.000 0.855 92 V CB 1.675 33.532 31.823 0.057 0.000 0.995 92 V HN 1.040 nan 8.190 nan 0.000 0.424 93 S N 6.495 122.170 115.700 -0.042 0.000 2.480 93 S HA 0.838 4.864 4.470 -0.740 0.000 0.286 93 S C -0.860 173.717 174.600 -0.039 0.000 1.180 93 S CA -0.614 57.565 58.200 -0.035 0.000 1.075 93 S CB 1.043 64.214 63.200 -0.049 0.000 0.996 93 S HN 0.549 nan 8.310 nan 0.000 0.487 94 L N 2.842 124.052 121.223 -0.023 0.000 2.386 94 L HA 0.598 4.494 4.340 -0.740 0.000 0.271 94 L C 0.038 176.879 176.870 -0.049 0.000 0.993 94 L CA -0.801 54.024 54.840 -0.024 0.000 0.819 94 L CB 2.155 44.220 42.059 0.011 0.000 1.294 94 L HN 0.732 nan 8.230 nan 0.000 0.414 95 R N 2.659 123.122 120.500 -0.063 0.000 2.295 95 R HA 0.694 4.590 4.340 -0.740 0.000 0.324 95 R C -1.067 175.173 176.300 -0.100 0.000 0.968 95 R CA -0.476 55.577 56.100 -0.078 0.000 0.837 95 R CB 1.572 31.830 30.300 -0.070 0.000 1.133 95 R HN 0.514 nan 8.270 nan 0.000 0.450 96 V N 0.994 120.816 119.914 -0.153 0.000 2.914 96 V HA 0.497 4.174 4.120 -0.740 0.000 0.314 96 V C -1.055 174.882 176.094 -0.261 0.000 1.084 96 V CA -0.976 61.198 62.300 -0.210 0.000 0.963 96 V CB 1.865 33.519 31.823 -0.281 0.000 1.025 96 V HN 0.856 nan 8.190 nan 0.000 0.432 97 Q N 2.313 121.991 119.800 -0.203 0.000 2.372 97 Q HA 0.385 4.282 4.340 -0.740 0.000 0.259 97 Q C -1.025 174.905 176.000 -0.117 0.000 0.993 97 Q CA -0.674 55.042 55.803 -0.146 0.000 0.854 97 Q CB 0.692 29.400 28.738 -0.051 0.000 1.231 97 Q HN 0.949 nan 8.270 nan 0.000 0.462 98 H N 3.694 122.774 119.070 0.016 0.000 2.722 98 H HA 0.319 4.428 4.556 -0.745 0.000 0.328 98 H C -0.400 174.946 175.328 0.031 0.000 1.067 98 H CA 0.194 56.255 56.048 0.022 0.000 1.447 98 H CB 0.680 30.450 29.762 0.013 0.000 1.469 98 H HN 0.469 nan 8.280 nan 0.000 0.544 99 R N 3.049 123.650 120.500 0.168 0.000 2.513 99 R HA 0.242 4.139 4.340 -0.740 0.000 0.301 99 R C 1.123 177.468 176.300 0.075 0.000 0.968 99 R CA -0.638 55.524 56.100 0.104 0.000 0.872 99 R CB 1.838 32.207 30.300 0.114 0.000 1.177 99 R HN 0.495 nan 8.270 nan 0.000 0.444 100 L N 1.223 122.475 121.223 0.049 0.000 2.217 100 L HA -0.015 3.882 4.340 -0.740 0.000 0.211 100 L C 0.394 177.278 176.870 0.024 0.000 1.107 100 L CA 1.309 56.172 54.840 0.038 0.000 0.783 100 L CB -0.128 41.956 42.059 0.042 0.000 0.919 100 L HN 0.555 nan 8.230 nan 0.000 0.442 101 E N -0.176 120.032 120.200 0.014 0.000 2.349 101 E HA 0.253 4.159 4.350 -0.740 0.000 0.265 101 E C -0.479 176.119 176.600 -0.003 0.000 1.064 101 E CA -0.255 56.145 56.400 0.000 0.000 0.886 101 E CB 1.314 31.007 29.700 -0.011 0.000 1.036 101 E HN -0.005 nan 8.360 nan 0.000 0.413 102 S N 0.901 116.589 115.700 -0.021 0.000 2.513 102 S HA 0.337 4.364 4.470 -0.740 0.000 0.299 102 S C -0.632 173.923 174.600 -0.074 0.000 1.087 102 S CA -0.790 57.380 58.200 -0.049 0.000 1.012 102 S CB 1.858 65.036 63.200 -0.036 0.000 1.044 102 S HN 0.314 nan 8.310 nan 0.000 0.485 103 S N 2.608 118.235 115.700 -0.121 0.000 2.525 103 S HA 0.516 4.542 4.470 -0.740 0.000 0.278 103 S C -0.121 174.389 174.600 -0.150 0.000 1.234 103 S CA -0.584 57.541 58.200 -0.124 0.000 1.058 103 S CB 0.131 63.248 63.200 -0.137 0.000 0.983 103 S HN 0.433 nan 8.310 nan 0.000 0.495 104 I N 0.000 120.504 120.570 -0.110 0.000 2.984 104 I HA 0.000 3.726 4.170 -0.740 0.000 0.288 104 I CA 0.000 61.236 61.300 -0.107 0.000 1.566 104 I CB 0.000 37.957 38.000 -0.071 0.000 1.214 104 I HN 0.000 nan 8.210 nan 0.000 0.494