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 1a2a_1_C DATA FIRST_RESID 1 DATA SEQUENCE NLLQFNKMIK XEETGKNAIP FYAFYGcYcG GGGNGKPKDG TDRccFVHDc DATA SEQUENCE cYGRLVXXNX cXXXXXNTKS DIYSYSLKEG YITcGKXGTN cEEQIcEcDR DATA SEQUENCE VAAEcFRRNL DTYNNGYMFY RDXSKcTETS EEc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.551 175.510 0.069 0.000 1.280 1 N CA 0.000 53.002 53.050 -0.081 0.000 0.885 1 N CB 0.000 38.395 38.487 -0.153 0.000 1.341 2 L N 2.324 123.628 121.223 0.135 0.000 2.265 2 L HA -0.070 4.271 4.340 0.001 0.000 0.215 2 L C 2.120 179.084 176.870 0.156 0.000 1.117 2 L CA 1.019 55.997 54.840 0.230 0.000 0.782 2 L CB -0.081 42.099 42.059 0.201 0.000 0.914 2 L HN 0.564 nan 8.230 nan 0.000 0.441 3 L N -0.824 120.447 121.223 0.079 0.000 2.156 3 L HA -0.166 4.175 4.340 0.001 0.000 0.208 3 L C 2.681 179.588 176.870 0.061 0.000 1.095 3 L CA 1.017 55.888 54.840 0.051 0.000 0.770 3 L CB -0.426 41.651 42.059 0.030 0.000 0.914 3 L HN 0.425 nan 8.230 nan 0.000 0.439 4 Q N -0.585 119.249 119.800 0.055 0.000 2.020 4 Q HA -0.197 4.143 4.340 0.001 0.000 0.198 4 Q C 2.225 178.290 176.000 0.109 0.000 0.974 4 Q CA 1.277 57.120 55.803 0.067 0.000 0.829 4 Q CB -0.435 28.228 28.738 -0.124 0.000 0.894 4 Q HN 0.326 nan 8.270 nan 0.000 0.433 5 F N 2.726 122.698 119.950 0.037 0.000 2.126 5 F HA -0.181 4.346 4.527 0.001 0.000 0.299 5 F C 1.466 177.258 175.800 -0.013 0.000 1.096 5 F CA 1.483 59.497 58.000 0.023 0.000 1.255 5 F CB -0.591 38.473 39.000 0.107 0.000 0.997 5 F HN 0.044 nan 8.300 nan 0.000 0.479 6 N N -0.133 118.499 118.700 -0.113 0.000 2.223 6 N HA -0.177 4.564 4.740 0.001 0.000 0.185 6 N C 1.905 177.344 175.510 -0.118 0.000 1.016 6 N CA 0.941 53.860 53.050 -0.218 0.000 0.863 6 N CB -0.122 38.313 38.487 -0.087 0.000 0.983 6 N HN 0.285 nan 8.380 nan 0.000 0.429 7 K N 0.769 121.159 120.400 -0.017 0.000 2.001 7 K HA -0.055 4.266 4.320 0.001 0.000 0.208 7 K C 2.005 178.618 176.600 0.022 0.000 1.048 7 K CA 1.144 57.457 56.287 0.043 0.000 0.932 7 K CB -0.003 32.589 32.500 0.153 0.000 0.715 7 K HN 0.157 nan 8.250 nan 0.000 0.437 8 M N 0.568 120.167 119.600 -0.001 0.000 2.082 8 M HA -0.223 4.257 4.480 0.001 0.000 0.258 8 M C 2.167 178.438 176.300 -0.048 0.000 1.069 8 M CA 1.663 56.959 55.300 -0.005 0.000 1.102 8 M CB -0.541 32.059 32.600 0.000 0.000 1.336 8 M HN 0.153 nan 8.290 nan 0.000 0.404 9 I N -0.243 120.227 120.570 -0.167 0.000 2.194 9 I HA -0.243 3.927 4.170 0.001 0.000 0.246 9 I C 1.700 177.737 176.117 -0.134 0.000 1.093 9 I CA 0.850 62.002 61.300 -0.247 0.000 1.355 9 I CB -0.524 37.169 38.000 -0.511 0.000 1.046 9 I HN 0.197 nan 8.210 nan 0.000 0.413 13 E N -0.099 120.097 120.200 -0.006 0.000 2.201 13 E HA 0.063 4.414 4.350 0.001 0.000 0.193 13 E C 1.770 178.361 176.600 -0.014 0.000 0.957 13 E CA 1.757 58.154 56.400 -0.007 0.000 0.858 13 E CB 0.295 29.990 29.700 -0.009 0.000 0.816 13 E HN 0.308 nan 8.360 nan 0.000 0.475 14 T N -3.167 111.368 114.554 -0.031 0.000 3.014 14 T HA 0.273 4.624 4.350 0.001 0.000 0.250 14 T C 1.556 176.204 174.700 -0.086 0.000 1.060 14 T CA 0.774 62.849 62.100 -0.043 0.000 1.040 14 T CB 0.497 69.355 68.868 -0.016 0.000 0.971 14 T HN 0.199 nan 8.240 nan 0.000 0.497 15 G N 1.080 109.836 108.800 -0.073 0.000 2.155 15 G HA2 -0.266 3.695 3.960 0.001 0.000 0.257 15 G HA3 -0.266 3.695 3.960 0.001 0.000 0.257 15 G C -0.008 174.801 174.900 -0.150 0.000 0.983 15 G CA 0.713 45.760 45.100 -0.088 0.000 0.676 15 G HN 0.753 nan 8.290 nan 0.000 0.528 16 K N -0.534 119.761 120.400 -0.174 0.000 2.303 16 K HA 0.660 4.981 4.320 0.001 0.000 0.233 16 K C -0.283 176.278 176.600 -0.066 0.000 1.046 16 K CA -0.809 55.295 56.287 -0.304 0.000 0.895 16 K CB 0.632 32.811 32.500 -0.535 0.000 1.220 16 K HN 0.165 nan 8.250 nan 0.000 0.470 17 N N 0.188 118.935 118.700 0.078 0.000 2.342 17 N HA 0.316 5.057 4.740 0.001 0.000 0.293 17 N C -0.027 175.613 175.510 0.216 0.000 1.026 17 N CA -0.306 52.841 53.050 0.162 0.000 0.857 17 N CB 1.824 40.417 38.487 0.178 0.000 1.256 17 N HN 0.627 nan 8.380 nan 0.000 0.484 18 A N 2.233 125.114 122.820 0.102 0.000 1.894 18 A HA -0.160 4.161 4.320 0.001 0.000 0.220 18 A C 0.592 178.181 177.584 0.007 0.000 1.237 18 A CA 1.283 53.351 52.037 0.052 0.000 0.660 18 A CB -0.771 18.172 19.000 -0.094 0.000 0.835 18 A HN 0.693 nan 8.150 nan 0.000 0.461 19 I N 0.577 121.134 120.570 -0.021 0.000 2.321 19 I HA 0.215 4.385 4.170 0.001 0.000 0.291 19 I C -1.271 174.830 176.117 -0.028 0.000 0.998 19 I CA -1.769 59.487 61.300 -0.074 0.000 1.227 19 I CB 2.050 40.018 38.000 -0.053 0.000 1.368 19 I HN 0.193 nan 8.210 nan 0.000 0.466 20 P HA -0.006 nan 4.420 nan 0.000 0.220 20 P C 1.649 178.746 177.300 -0.338 0.000 1.154 20 P CA 0.878 63.877 63.100 -0.168 0.000 0.830 20 P CB 0.119 31.831 31.700 0.019 0.000 0.803 21 F N -0.767 119.042 119.950 -0.235 0.000 2.161 21 F HA -0.226 4.301 4.527 0.001 0.000 0.296 21 F C 1.577 176.905 175.800 -0.787 0.000 1.037 21 F CA 1.728 59.445 58.000 -0.472 0.000 1.309 21 F CB -1.351 37.231 39.000 -0.696 0.000 1.065 21 F HN 0.024 nan 8.300 nan 0.000 0.506 22 Y N -3.437 116.834 120.300 -0.047 0.000 2.459 22 Y HA 0.491 5.041 4.550 0.001 0.000 0.271 22 Y C 1.797 177.559 175.900 -0.230 0.000 1.063 22 Y CA -0.223 57.756 58.100 -0.201 0.000 1.216 22 Y CB -0.879 37.298 38.460 -0.471 0.000 1.335 22 Y HN -0.103 nan 8.280 nan 0.000 0.550 23 A N 1.113 123.763 122.820 -0.282 0.000 1.915 23 A HA -0.159 4.161 4.320 0.001 0.000 0.220 23 A C 0.082 177.268 177.584 -0.665 0.000 1.198 23 A CA 1.835 53.485 52.037 -0.645 0.000 0.647 23 A CB -1.018 17.275 19.000 -1.179 0.000 0.825 23 A HN 0.300 nan 8.150 nan 0.000 0.456 24 F N -3.932 116.061 119.950 0.071 0.000 2.653 24 F HA 0.656 5.183 4.527 0.001 0.000 0.327 24 F C -0.807 175.029 175.800 0.060 0.000 1.195 24 F CA -1.253 56.804 58.000 0.096 0.000 0.993 24 F CB 0.603 39.679 39.000 0.126 0.000 1.259 24 F HN 0.104 nan 8.300 nan 0.000 0.478 25 Y N 1.259 121.643 120.300 0.140 0.000 2.544 25 Y HA 0.616 5.167 4.550 0.000 0.000 0.342 25 Y C 0.648 176.553 175.900 0.009 0.000 1.062 25 Y CA -0.173 57.944 58.100 0.027 0.000 1.023 25 Y CB 2.072 40.510 38.460 -0.038 0.000 1.308 25 Y HN 1.017 nan 8.280 nan 0.000 0.457 26 G N 1.840 110.455 108.800 -0.308 0.000 2.661 26 G HA2 -0.356 3.604 3.960 0.001 0.000 0.327 26 G HA3 -0.356 3.604 3.960 0.001 0.000 0.327 26 G C 0.540 175.352 174.900 -0.146 0.000 1.320 26 G CA 0.748 45.579 45.100 -0.448 0.000 0.997 26 G HN 1.114 nan 8.290 nan 0.000 0.543 27 c N -1.531 117.020 118.600 -0.081 0.000 3.336 27 c HA 0.579 5.149 4.570 0.001 0.000 0.291 27 c C 1.412 175.350 174.090 -0.252 0.000 1.363 27 c CA 0.320 56.585 56.329 -0.108 0.000 1.737 27 c CB -0.875 41.518 42.510 -0.196 0.000 2.274 27 c HN 0.511 nan 8.230 nan 0.000 0.663 28 Y N -0.914 119.472 120.300 0.144 0.000 2.452 28 Y HA 0.259 4.809 4.550 0.001 0.000 0.262 28 Y C 1.664 177.699 175.900 0.225 0.000 1.089 28 Y CA -0.333 57.885 58.100 0.196 0.000 1.262 28 Y CB -0.175 38.432 38.460 0.244 0.000 1.236 28 Y HN 0.134 nan 8.280 nan 0.000 0.512 29 c N 1.618 120.440 118.600 0.370 0.000 2.679 29 c HA 0.481 5.051 4.570 0.001 0.000 0.417 29 c C 1.349 175.598 174.090 0.265 0.000 1.302 29 c CA 0.593 57.119 56.329 0.327 0.000 1.973 29 c CB -0.664 42.035 42.510 0.315 0.000 2.715 29 c HN 0.846 nan 8.230 nan 0.000 0.628 30 G N 1.902 110.838 108.800 0.227 0.000 2.750 30 G HA2 0.190 4.150 3.960 0.001 0.000 0.228 30 G HA3 0.190 4.150 3.960 0.001 0.000 0.228 30 G C 0.318 175.348 174.900 0.215 0.000 1.367 30 G CA -0.218 44.995 45.100 0.188 0.000 0.871 30 G HN 1.927 nan 8.290 nan 0.000 0.560 31 G N 0.668 109.589 108.800 0.202 0.000 2.641 31 G HA2 0.413 4.373 3.960 0.001 0.000 0.293 31 G HA3 0.413 4.373 3.960 0.001 0.000 0.293 31 G C 2.028 177.023 174.900 0.158 0.000 0.541 31 G CA 1.611 46.817 45.100 0.177 0.000 1.196 31 G HN 2.594 nan 8.290 nan 0.000 0.237 32 G N 2.388 111.290 108.800 0.169 0.000 2.700 32 G HA2 0.250 4.210 3.960 0.001 0.000 0.350 32 G HA3 0.250 4.210 3.960 0.001 0.000 0.350 32 G C 1.266 176.243 174.900 0.128 0.000 1.250 32 G CA 1.441 46.639 45.100 0.163 0.000 0.978 32 G HN 2.858 nan 8.290 nan 0.000 0.551 33 G N -1.917 106.899 108.800 0.026 0.000 2.408 33 G HA2 0.402 4.362 3.960 0.001 0.000 0.682 33 G HA3 0.402 4.362 3.960 0.001 0.000 0.682 33 G C -0.839 173.863 174.900 -0.330 0.000 1.303 33 G CA 0.570 45.556 45.100 -0.191 0.000 0.966 33 G HN 1.632 nan 8.290 nan 0.000 0.560 34 N N -1.671 116.676 118.700 -0.589 0.000 3.356 34 N HA 0.599 5.339 4.740 0.001 0.000 0.246 34 N C 0.268 175.622 175.510 -0.260 0.000 1.480 34 N CA 0.582 53.430 53.050 -0.336 0.000 0.877 34 N CB 1.605 40.068 38.487 -0.041 0.000 1.431 34 N HN 2.408 nan 8.380 nan 0.000 0.500 35 G N 1.135 109.946 108.800 0.018 0.000 2.516 35 G HA2 -0.140 3.820 3.960 0.001 0.000 0.220 35 G HA3 -0.140 3.820 3.960 0.001 0.000 0.220 35 G C -1.291 173.672 174.900 0.105 0.000 1.165 35 G CA -0.026 45.094 45.100 0.034 0.000 1.013 35 G HN 0.706 nan 8.290 nan 0.000 0.590 36 K N 1.233 121.667 120.400 0.056 0.000 2.397 36 K HA 0.645 4.965 4.320 0.001 0.000 0.253 36 K C -2.714 173.886 176.600 -0.000 0.000 0.932 36 K CA -1.803 54.475 56.287 -0.015 0.000 0.795 36 K CB 2.093 34.555 32.500 -0.064 0.000 1.159 36 K HN 0.312 nan 8.250 nan 0.000 0.424 37 P HA -0.095 nan 4.420 nan 0.000 0.263 37 P C -0.416 176.812 177.300 -0.120 0.000 1.162 37 P CA 0.180 63.249 63.100 -0.052 0.000 0.758 37 P CB 0.564 32.153 31.700 -0.185 0.000 0.773 38 K N 2.064 122.334 120.400 -0.216 0.000 2.167 38 K HA -0.022 4.298 4.320 0.001 0.000 0.203 38 K C 0.564 176.976 176.600 -0.314 0.000 1.052 38 K CA 1.343 57.344 56.287 -0.476 0.000 0.956 38 K CB 0.052 31.873 32.500 -1.131 0.000 0.735 38 K HN 0.713 nan 8.250 nan 0.000 0.451 39 D N -5.018 115.298 120.400 -0.141 0.000 2.879 39 D HA 0.094 4.734 4.640 0.001 0.000 0.346 39 D C 1.107 177.436 176.300 0.048 0.000 1.390 39 D CA -0.051 53.948 54.000 -0.002 0.000 0.838 39 D CB -0.278 40.582 40.800 0.100 0.000 1.416 39 D HN -0.064 nan 8.370 nan 0.000 0.493 40 G N -0.153 108.691 108.800 0.073 0.000 2.631 40 G HA2 -0.338 3.623 3.960 0.001 0.000 0.219 40 G HA3 -0.338 3.623 3.960 0.001 0.000 0.219 40 G C 1.237 176.186 174.900 0.083 0.000 1.214 40 G CA 2.641 47.782 45.100 0.068 0.000 0.785 40 G HN 0.577 nan 8.290 nan 0.000 0.596 41 T N 0.493 115.112 114.554 0.108 0.000 2.665 41 T HA -0.158 4.193 4.350 0.001 0.000 0.268 41 T C 2.060 176.865 174.700 0.175 0.000 1.035 41 T CA 1.658 63.841 62.100 0.139 0.000 1.151 41 T CB -0.404 68.363 68.868 -0.169 0.000 0.862 41 T HN 0.292 nan 8.240 nan 0.000 0.438 42 D N 0.587 121.079 120.400 0.153 0.000 2.149 42 D HA -0.094 4.547 4.640 0.001 0.000 0.198 42 D C 2.297 178.713 176.300 0.193 0.000 0.990 42 D CA 0.968 55.105 54.000 0.229 0.000 0.839 42 D CB -0.215 40.674 40.800 0.149 0.000 0.948 42 D HN 0.230 nan 8.370 nan 0.000 0.460 43 R N -0.586 119.977 120.500 0.106 0.000 2.120 43 R HA -0.101 4.240 4.340 0.001 0.000 0.234 43 R C 2.452 178.800 176.300 0.080 0.000 1.123 43 R CA 1.544 57.694 56.100 0.084 0.000 0.975 43 R CB -0.359 29.963 30.300 0.036 0.000 0.866 43 R HN 0.260 nan 8.270 nan 0.000 0.446 44 c N -1.056 117.554 118.600 0.017 0.000 2.432 44 c HA -0.109 4.461 4.570 0.001 0.000 0.277 44 c C 2.810 176.845 174.090 -0.091 0.000 1.249 44 c CA 0.354 56.574 56.329 -0.182 0.000 1.725 44 c CB -1.041 41.138 42.510 -0.552 0.000 2.028 44 c HN 0.653 nan 8.230 nan 0.000 0.477 45 c N 0.330 119.038 118.600 0.180 0.000 2.429 45 c HA -0.112 4.459 4.570 0.001 0.000 0.277 45 c C 2.460 176.668 174.090 0.197 0.000 1.262 45 c CA 0.988 57.498 56.329 0.302 0.000 1.733 45 c CB -1.656 41.119 42.510 0.442 0.000 2.010 45 c HN 0.664 nan 8.230 nan 0.000 0.483 46 F N 2.295 122.222 119.950 -0.038 0.000 2.043 46 F HA -0.199 4.328 4.527 0.001 0.000 0.297 46 F C 2.217 177.867 175.800 -0.250 0.000 1.121 46 F CA 2.142 59.910 58.000 -0.386 0.000 1.199 46 F CB -0.934 37.660 39.000 -0.675 0.000 0.968 46 F HN 0.087 nan 8.300 nan 0.000 0.478 47 V N 0.749 120.386 119.914 -0.461 0.000 2.332 47 V HA -0.362 3.759 4.120 0.001 0.000 0.248 47 V C 2.644 178.493 176.094 -0.409 0.000 1.055 47 V CA 2.386 64.371 62.300 -0.526 0.000 1.038 47 V CB -1.277 30.378 31.823 -0.281 0.000 0.651 47 V HN 0.575 nan 8.190 nan 0.000 0.450 48 H N 0.156 118.988 119.070 -0.396 0.000 2.353 48 H HA -0.188 4.368 4.556 0.001 0.000 0.300 48 H C 2.164 177.191 175.328 -0.501 0.000 1.090 48 H CA 1.943 57.706 56.048 -0.474 0.000 1.327 48 H CB 0.075 29.576 29.762 -0.435 0.000 1.383 48 H HN 0.419 nan 8.280 nan 0.000 0.508 49 D N 0.103 120.308 120.400 -0.324 0.000 2.117 49 D HA -0.139 4.501 4.640 0.001 0.000 0.197 49 D C 2.498 178.630 176.300 -0.280 0.000 0.987 49 D CA 1.024 54.884 54.000 -0.233 0.000 0.829 49 D CB -0.690 40.141 40.800 0.052 0.000 0.961 49 D HN 0.374 nan 8.370 nan 0.000 0.460 50 c N 0.273 118.619 118.600 -0.423 0.000 2.425 50 c HA -0.128 4.443 4.570 0.001 0.000 0.277 50 c C 3.023 176.946 174.090 -0.279 0.000 1.280 50 c CA -0.016 56.077 56.329 -0.394 0.000 1.744 50 c CB -0.961 41.179 42.510 -0.617 0.000 1.989 50 c HN 0.482 nan 8.230 nan 0.000 0.491 51 c N -0.089 118.310 118.600 -0.335 0.000 2.413 51 c HA -0.147 4.423 4.570 0.001 0.000 0.278 51 c C 2.637 176.666 174.090 -0.102 0.000 1.224 51 c CA 1.134 57.313 56.329 -0.250 0.000 1.732 51 c CB -1.493 40.819 42.510 -0.330 0.000 2.050 51 c HN 0.643 nan 8.230 nan 0.000 0.463 52 Y N 1.422 121.527 120.300 -0.324 0.000 2.114 52 Y HA -0.079 4.471 4.550 0.001 0.000 0.282 52 Y C 2.729 178.539 175.900 -0.151 0.000 1.165 52 Y CA 1.450 59.405 58.100 -0.242 0.000 1.148 52 Y CB -1.692 36.614 38.460 -0.256 0.000 0.972 52 Y HN 0.460 nan 8.280 nan 0.000 0.504 53 G N -0.207 108.615 108.800 0.036 0.000 2.513 53 G HA2 -0.344 3.617 3.960 0.001 0.000 0.219 53 G HA3 -0.344 3.617 3.960 0.001 0.000 0.219 53 G C 1.872 176.762 174.900 -0.017 0.000 1.160 53 G CA 1.251 46.352 45.100 0.002 0.000 0.767 53 G HN 0.340 nan 8.290 nan 0.000 0.571 54 R N -0.290 120.188 120.500 -0.037 0.000 2.200 54 R HA 0.027 4.368 4.340 0.001 0.000 0.234 54 R C 0.730 177.011 176.300 -0.032 0.000 1.127 54 R CA 0.486 56.562 56.100 -0.039 0.000 0.989 54 R CB -0.274 29.994 30.300 -0.054 0.000 0.869 54 R HN 0.355 nan 8.270 nan 0.000 0.459 55 L N 1.740 122.946 121.223 -0.029 0.000 2.657 55 L HA 0.226 4.567 4.340 0.001 0.000 0.239 55 L C 0.147 176.991 176.870 -0.043 0.000 1.215 55 L CA -0.817 53.998 54.840 -0.041 0.000 1.161 55 L CB 0.211 42.233 42.059 -0.061 0.000 1.436 55 L HN -0.137 nan 8.230 nan 0.000 0.414 68 T N -0.321 114.072 114.554 -0.267 0.000 2.760 68 T HA -0.260 4.091 4.350 0.001 0.000 0.269 68 T C 1.347 175.828 174.700 -0.365 0.000 1.047 68 T CA 1.605 63.383 62.100 -0.537 0.000 1.139 68 T CB -0.049 68.118 68.868 -1.169 0.000 0.855 68 T HN 0.404 nan 8.240 nan 0.000 0.471 69 K N 0.951 121.253 120.400 -0.164 0.000 2.323 69 K HA 0.375 4.695 4.320 0.001 0.000 0.197 69 K C 2.319 178.917 176.600 -0.002 0.000 1.043 69 K CA 0.564 56.842 56.287 -0.015 0.000 0.997 69 K CB -0.051 32.476 32.500 0.046 0.000 0.807 69 K HN 0.315 nan 8.250 nan 0.000 0.497 70 S N 0.380 116.062 115.700 -0.031 0.000 2.444 70 S HA 0.003 4.473 4.470 0.001 0.000 0.223 70 S C 0.151 174.728 174.600 -0.039 0.000 1.054 70 S CA -0.208 57.978 58.200 -0.023 0.000 0.947 70 S CB -0.203 62.986 63.200 -0.017 0.000 0.850 70 S HN 0.325 nan 8.310 nan 0.000 0.527 71 D N 2.416 122.792 120.400 -0.039 0.000 2.658 71 D HA -0.060 4.581 4.640 0.001 0.000 0.230 71 D C -0.317 175.947 176.300 -0.060 0.000 1.118 71 D CA 0.609 54.592 54.000 -0.029 0.000 0.848 71 D CB 0.133 40.928 40.800 -0.008 0.000 1.160 71 D HN 0.168 nan 8.370 nan 0.000 0.497 72 I N 4.240 124.765 120.570 -0.075 0.000 2.440 72 I HA 0.208 4.379 4.170 0.001 0.000 0.294 72 I C 0.075 176.144 176.117 -0.079 0.000 0.995 72 I CA -0.835 60.362 61.300 -0.172 0.000 1.306 72 I CB 0.788 38.725 38.000 -0.105 0.000 1.407 72 I HN 0.300 nan 8.210 nan 0.000 0.501 73 Y N 1.950 122.299 120.300 0.083 0.000 2.634 73 Y HA 0.680 5.231 4.550 0.001 0.000 0.340 73 Y C -0.312 175.674 175.900 0.144 0.000 1.058 73 Y CA -1.994 56.158 58.100 0.088 0.000 1.081 73 Y CB 0.413 38.915 38.460 0.071 0.000 1.295 73 Y HN 0.498 nan 8.280 nan 0.000 0.487 74 S N 1.380 117.324 115.700 0.407 0.000 2.457 74 S HA 0.690 5.161 4.470 0.001 0.000 0.289 74 S C -1.226 173.609 174.600 0.391 0.000 1.163 74 S CA -0.574 57.801 58.200 0.292 0.000 1.078 74 S CB 0.250 63.536 63.200 0.143 0.000 0.987 74 S HN 0.934 nan 8.310 nan 0.000 0.482 75 Y N -0.550 119.869 120.300 0.198 0.000 2.625 75 Y HA 0.846 5.396 4.550 0.001 0.000 0.338 75 Y C -0.651 175.310 175.900 0.102 0.000 1.123 75 Y CA -0.966 57.218 58.100 0.141 0.000 1.046 75 Y CB 0.838 39.418 38.460 0.200 0.000 1.299 75 Y HN 0.567 nan 8.280 nan 0.000 0.464 76 S N 0.702 116.446 115.700 0.074 0.000 2.874 76 S HA 0.780 5.251 4.470 0.001 0.000 0.318 76 S C -1.682 172.982 174.600 0.108 0.000 1.109 76 S CA -0.854 57.316 58.200 -0.050 0.000 0.878 76 S CB 1.588 64.798 63.200 0.017 0.000 1.307 76 S HN 0.706 nan 8.310 nan 0.000 0.592 77 L N 1.668 122.937 121.223 0.076 0.000 2.367 77 L HA 0.354 4.695 4.340 0.001 0.000 0.263 77 L C -0.913 176.015 176.870 0.097 0.000 1.473 77 L CA 0.015 54.929 54.840 0.124 0.000 0.807 77 L CB 0.723 42.870 42.059 0.147 0.000 0.968 77 L HN 0.429 nan 8.230 nan 0.000 0.520 78 K N 0.989 121.459 120.400 0.116 0.000 2.143 78 K HA 0.339 4.660 4.320 0.001 0.000 0.272 78 K C 0.381 177.045 176.600 0.106 0.000 1.001 78 K CA -0.225 56.115 56.287 0.088 0.000 0.915 78 K CB 0.930 33.473 32.500 0.072 0.000 1.047 78 K HN 0.277 nan 8.250 nan 0.000 0.458 79 E N 2.362 122.604 120.200 0.070 0.000 2.162 79 E HA -0.267 4.084 4.350 0.001 0.000 0.209 79 E C 0.597 177.255 176.600 0.097 0.000 1.328 79 E CA 1.314 57.753 56.400 0.066 0.000 0.712 79 E CB -1.545 28.182 29.700 0.045 0.000 1.107 79 E HN 1.005 nan 8.360 nan 0.000 0.347 80 G N -0.718 108.140 108.800 0.097 0.000 2.196 80 G HA2 -0.395 3.566 3.960 0.001 0.000 0.268 80 G HA3 -0.395 3.566 3.960 0.001 0.000 0.268 80 G C -0.168 174.812 174.900 0.133 0.000 0.975 80 G CA 0.530 45.688 45.100 0.096 0.000 0.648 80 G HN 0.527 nan 8.290 nan 0.000 0.538 81 Y N 0.972 121.291 120.300 0.032 0.000 2.353 81 Y HA 0.639 5.189 4.550 0.001 0.000 0.340 81 Y C 0.594 176.525 175.900 0.052 0.000 0.972 81 Y CA -1.445 56.673 58.100 0.030 0.000 1.157 81 Y CB 0.578 39.049 38.460 0.018 0.000 1.157 81 Y HN 0.159 nan 8.280 nan 0.000 0.495 82 I N 6.773 127.181 120.570 -0.270 0.000 2.436 82 I HA 0.118 4.288 4.170 0.001 0.000 0.289 82 I C 0.042 176.074 176.117 -0.141 0.000 1.083 82 I CA 0.218 61.447 61.300 -0.117 0.000 1.372 82 I CB 0.486 38.409 38.000 -0.128 0.000 1.408 82 I HN 0.599 nan 8.210 nan 0.000 0.516 83 T N 5.302 119.913 114.554 0.094 0.000 2.829 83 T HA 0.312 4.663 4.350 0.001 0.000 0.282 83 T C -0.397 174.372 174.700 0.116 0.000 0.990 83 T CA -0.370 61.803 62.100 0.122 0.000 1.028 83 T CB 0.968 69.934 68.868 0.163 0.000 0.951 83 T HN 0.522 nan 8.240 nan 0.000 0.460 84 c N 3.484 122.119 118.600 0.058 0.000 2.264 84 c HA 0.704 5.275 4.570 0.001 0.000 0.324 84 c C 1.578 175.702 174.090 0.057 0.000 1.267 84 c CA -0.827 55.527 56.329 0.041 0.000 1.618 84 c CB -0.221 42.248 42.510 -0.068 0.000 2.278 84 c HN 1.121 nan 8.230 nan 0.000 0.499 85 G N 2.949 111.804 108.800 0.091 0.000 2.479 85 G HA2 0.324 4.285 3.960 0.001 0.000 0.275 85 G HA3 0.324 4.285 3.960 0.001 0.000 0.275 85 G C -0.047 174.886 174.900 0.054 0.000 1.421 85 G CA -0.223 44.919 45.100 0.071 0.000 1.059 85 G HN 0.833 nan 8.290 nan 0.000 0.535 89 T N -0.770 113.802 114.554 0.030 0.000 2.932 89 T HA 0.416 4.766 4.350 0.001 0.000 0.289 89 T C 1.121 175.826 174.700 0.007 0.000 1.039 89 T CA 0.055 62.165 62.100 0.016 0.000 1.024 89 T CB 2.120 70.997 68.868 0.015 0.000 1.090 89 T HN 0.589 nan 8.240 nan 0.000 0.496 90 N N -0.068 118.630 118.700 -0.003 0.000 2.069 90 N HA -0.229 4.512 4.740 0.001 0.000 0.196 90 N C 1.557 177.056 175.510 -0.018 0.000 1.024 90 N CA 2.026 55.068 53.050 -0.013 0.000 0.869 90 N CB -0.325 38.153 38.487 -0.016 0.000 1.035 90 N HN 0.693 nan 8.380 nan 0.000 0.434 91 c N 0.636 119.228 118.600 -0.015 0.000 2.432 91 c HA -0.041 4.529 4.570 0.001 0.000 0.277 91 c C 2.636 176.724 174.090 -0.003 0.000 1.249 91 c CA 0.548 56.864 56.329 -0.022 0.000 1.725 91 c CB -1.180 41.316 42.510 -0.023 0.000 2.028 91 c HN 0.565 nan 8.230 nan 0.000 0.477 92 E N 0.437 120.656 120.200 0.032 0.000 2.072 92 E HA -0.192 4.159 4.350 0.001 0.000 0.191 92 E C 2.074 178.699 176.600 0.040 0.000 0.985 92 E CA 1.255 57.715 56.400 0.100 0.000 0.801 92 E CB -0.071 29.704 29.700 0.125 0.000 0.750 92 E HN 0.625 nan 8.360 nan 0.000 0.452 93 E N 0.090 120.288 120.200 -0.003 0.000 2.031 93 E HA -0.210 4.140 4.350 0.001 0.000 0.193 93 E C 2.203 178.743 176.600 -0.101 0.000 0.994 93 E CA 0.921 57.289 56.400 -0.053 0.000 0.800 93 E CB 0.065 29.748 29.700 -0.028 0.000 0.752 93 E HN 0.076 nan 8.360 nan 0.000 0.447 94 Q N 0.558 120.316 119.800 -0.070 0.000 1.998 94 Q HA -0.207 4.134 4.340 0.001 0.000 0.209 94 Q C 2.334 178.276 176.000 -0.097 0.000 1.002 94 Q CA 1.516 57.273 55.803 -0.076 0.000 0.858 94 Q CB -0.630 28.075 28.738 -0.056 0.000 0.932 94 Q HN 0.394 nan 8.270 nan 0.000 0.416 95 I N -0.175 120.347 120.570 -0.081 0.000 2.185 95 I HA -0.374 3.797 4.170 0.001 0.000 0.246 95 I C 2.743 178.737 176.117 -0.205 0.000 1.088 95 I CA 1.219 62.488 61.300 -0.052 0.000 1.347 95 I CB -0.598 37.409 38.000 0.012 0.000 1.041 95 I HN 0.286 nan 8.210 nan 0.000 0.415 96 c N 1.620 119.899 118.600 -0.535 0.000 2.413 96 c HA -0.192 4.378 4.570 0.001 0.000 0.276 96 c C 2.718 176.535 174.090 -0.455 0.000 1.236 96 c CA 1.593 57.350 56.329 -0.952 0.000 1.735 96 c CB -1.078 40.886 42.510 -0.909 0.000 2.031 96 c HN 0.498 nan 8.230 nan 0.000 0.474 97 E N -0.657 119.373 120.200 -0.284 0.000 2.204 97 E HA -0.204 4.146 4.350 0.001 0.000 0.195 97 E C 2.171 178.659 176.600 -0.186 0.000 0.990 97 E CA 1.592 57.871 56.400 -0.201 0.000 0.821 97 E CB -0.229 29.387 29.700 -0.141 0.000 0.750 97 E HN 0.745 nan 8.360 nan 0.000 0.477 98 c N 1.019 119.523 118.600 -0.159 0.000 2.486 98 c HA -0.063 4.508 4.570 0.001 0.000 0.279 98 c C 2.197 176.169 174.090 -0.197 0.000 1.302 98 c CA 0.347 56.589 56.329 -0.145 0.000 1.720 98 c CB -0.587 41.867 42.510 -0.093 0.000 2.030 98 c HN 0.426 nan 8.230 nan 0.000 0.490 99 D N 0.990 121.231 120.400 -0.264 0.000 2.092 99 D HA -0.142 4.498 4.640 0.001 0.000 0.193 99 D C 2.343 178.441 176.300 -0.337 0.000 0.994 99 D CA 1.322 54.998 54.000 -0.540 0.000 0.828 99 D CB -0.488 40.136 40.800 -0.293 0.000 0.963 99 D HN 0.619 nan 8.370 nan 0.000 0.450 100 R N 0.660 121.011 120.500 -0.250 0.000 2.096 100 R HA -0.054 4.286 4.340 0.001 0.000 0.235 100 R C 2.062 178.241 176.300 -0.202 0.000 1.127 100 R CA 1.066 57.048 56.100 -0.197 0.000 0.968 100 R CB -0.881 29.283 30.300 -0.228 0.000 0.861 100 R HN 0.067 nan 8.270 nan 0.000 0.440 101 V N 1.709 121.488 119.914 -0.224 0.000 2.490 101 V HA -0.227 3.893 4.120 0.001 0.000 0.250 101 V C 2.721 178.647 176.094 -0.281 0.000 1.061 101 V CA 1.908 64.076 62.300 -0.220 0.000 1.064 101 V CB -0.649 31.055 31.823 -0.199 0.000 0.670 101 V HN 0.577 nan 8.190 nan 0.000 0.461 102 A N 0.151 122.763 122.820 -0.346 0.000 1.840 102 A HA -0.028 4.292 4.320 0.001 0.000 0.214 102 A C 2.504 179.796 177.584 -0.486 0.000 1.198 102 A CA 1.869 53.577 52.037 -0.548 0.000 0.608 102 A CB -1.092 17.545 19.000 -0.605 0.000 0.839 102 A HN 0.548 nan 8.150 nan 0.000 0.443 103 A N -0.109 122.694 122.820 -0.028 0.000 1.915 103 A HA -0.325 3.996 4.320 0.001 0.000 0.220 103 A C 1.989 179.534 177.584 -0.065 0.000 1.198 103 A CA 2.720 54.797 52.037 0.067 0.000 0.647 103 A CB -0.690 18.355 19.000 0.075 0.000 0.825 103 A HN 0.618 nan 8.150 nan 0.000 0.456 104 E N -0.723 119.398 120.200 -0.132 0.000 2.106 104 E HA -0.154 4.196 4.350 0.001 0.000 0.192 104 E C 1.968 178.480 176.600 -0.145 0.000 0.984 104 E CA 1.263 57.592 56.400 -0.118 0.000 0.806 104 E CB -0.829 28.795 29.700 -0.127 0.000 0.750 104 E HN 0.545 nan 8.360 nan 0.000 0.458 105 c N -0.146 118.292 118.600 -0.270 0.000 2.413 105 c HA -0.138 4.432 4.570 0.001 0.000 0.276 105 c C 2.322 176.287 174.090 -0.208 0.000 1.248 105 c CA 0.957 57.113 56.329 -0.288 0.000 1.742 105 c CB -1.558 40.685 42.510 -0.445 0.000 2.017 105 c HN 0.499 nan 8.230 nan 0.000 0.481 106 F N 1.120 120.995 119.950 -0.125 0.000 2.134 106 F HA -0.018 4.510 4.527 0.001 0.000 0.299 106 F C 2.624 178.383 175.800 -0.067 0.000 1.097 106 F CA 1.804 59.717 58.000 -0.144 0.000 1.264 106 F CB -1.126 37.638 39.000 -0.393 0.000 1.001 106 F HN 0.245 nan 8.300 nan 0.000 0.479 107 R N 0.465 121.020 120.500 0.093 0.000 2.120 107 R HA -0.139 4.202 4.340 0.001 0.000 0.234 107 R C 2.087 178.411 176.300 0.041 0.000 1.123 107 R CA 1.301 57.431 56.100 0.050 0.000 0.975 107 R CB -0.140 30.168 30.300 0.013 0.000 0.866 107 R HN 0.134 nan 8.270 nan 0.000 0.446 108 R N -0.290 120.223 120.500 0.022 0.000 2.307 108 R HA 0.096 4.436 4.340 0.001 0.000 0.199 108 R C 1.069 177.395 176.300 0.043 0.000 1.000 108 R CA 0.650 56.760 56.100 0.018 0.000 1.023 108 R CB 0.179 30.472 30.300 -0.010 0.000 0.908 108 R HN 0.269 nan 8.270 nan 0.000 0.473 109 N N -0.597 118.151 118.700 0.080 0.000 2.197 109 N HA 0.007 4.747 4.740 0.001 0.000 0.201 109 N C 0.918 176.520 175.510 0.153 0.000 1.148 109 N CA 0.010 53.128 53.050 0.113 0.000 0.883 109 N CB 0.454 39.022 38.487 0.135 0.000 1.012 109 N HN 0.041 nan 8.380 nan 0.000 0.507 110 L N 2.348 123.657 121.223 0.144 0.000 2.123 110 L HA -0.246 4.095 4.340 0.001 0.000 0.217 110 L C 1.441 178.388 176.870 0.128 0.000 1.081 110 L CA 1.967 56.886 54.840 0.132 0.000 0.772 110 L CB -1.395 40.697 42.059 0.054 0.000 0.890 110 L HN 0.342 nan 8.230 nan 0.000 0.437 111 D N -2.623 117.836 120.400 0.099 0.000 2.384 111 D HA -0.126 4.515 4.640 0.001 0.000 0.222 111 D C 1.229 177.596 176.300 0.112 0.000 0.976 111 D CA 1.159 55.211 54.000 0.086 0.000 0.915 111 D CB -0.368 40.470 40.800 0.063 0.000 0.896 111 D HN 0.478 nan 8.370 nan 0.000 0.523 112 T N -5.076 109.572 114.554 0.156 0.000 3.332 112 T HA 0.091 4.441 4.350 0.001 0.000 0.304 112 T C -0.049 174.798 174.700 0.246 0.000 0.971 112 T CA -0.841 61.360 62.100 0.169 0.000 0.954 112 T CB -1.071 67.878 68.868 0.134 0.000 1.175 112 T HN 0.165 nan 8.240 nan 0.000 0.519 113 Y N 3.083 123.469 120.300 0.143 0.000 2.712 113 Y HA 0.377 4.927 4.550 0.001 0.000 0.333 113 Y C 0.225 176.272 175.900 0.245 0.000 1.225 113 Y CA -0.217 58.006 58.100 0.204 0.000 1.499 113 Y CB 0.403 38.931 38.460 0.114 0.000 1.288 113 Y HN 0.337 nan 8.280 nan 0.000 0.575 114 N N 4.963 123.768 118.700 0.175 0.000 2.518 114 N HA 0.214 4.955 4.740 0.001 0.000 0.254 114 N C 0.195 175.700 175.510 -0.008 0.000 0.979 114 N CA -0.553 52.549 53.050 0.086 0.000 0.930 114 N CB 0.490 38.946 38.487 -0.051 0.000 1.152 114 N HN 0.656 nan 8.380 nan 0.000 0.505 115 N N 2.503 121.307 118.700 0.173 0.000 2.094 115 N HA -0.153 4.587 4.740 0.001 0.000 0.191 115 N C 1.604 177.106 175.510 -0.013 0.000 1.023 115 N CA 1.565 54.724 53.050 0.182 0.000 0.857 115 N CB -0.441 38.155 38.487 0.181 0.000 1.013 115 N HN 0.748 nan 8.380 nan 0.000 0.426 116 G N -0.576 108.156 108.800 -0.113 0.000 2.499 116 G HA2 -0.246 3.714 3.960 0.001 0.000 0.221 116 G HA3 -0.246 3.714 3.960 0.001 0.000 0.221 116 G C 0.913 175.710 174.900 -0.171 0.000 1.109 116 G CA 0.570 45.569 45.100 -0.169 0.000 0.749 116 G HN 0.337 nan 8.290 nan 0.000 0.568 117 Y N -0.460 119.660 120.300 -0.300 0.000 2.511 117 Y HA 0.392 4.942 4.550 0.000 0.000 0.279 117 Y C 1.638 177.149 175.900 -0.649 0.000 1.157 117 Y CA -0.994 56.769 58.100 -0.563 0.000 1.300 117 Y CB -0.103 37.667 38.460 -1.150 0.000 1.052 117 Y HN 0.077 nan 8.280 nan 0.000 0.529 118 M N 0.068 119.464 119.600 -0.339 0.000 2.228 118 M HA 0.083 4.564 4.480 0.001 0.000 0.351 118 M C -0.391 175.752 176.300 -0.261 0.000 1.233 118 M CA 0.170 55.215 55.300 -0.425 0.000 1.129 118 M CB 0.014 32.327 32.600 -0.479 0.000 1.604 118 M HN 0.353 nan 8.290 nan 0.000 0.457 119 F N 2.428 122.466 119.950 0.146 0.000 3.091 119 F HA -0.286 4.242 4.527 0.001 0.000 0.288 119 F C -0.518 175.289 175.800 0.013 0.000 0.907 119 F CA 0.451 58.456 58.000 0.008 0.000 1.028 119 F CB -3.122 35.826 39.000 -0.087 0.000 1.022 119 F HN 0.570 nan 8.300 nan 0.000 0.665 120 Y N 2.970 123.288 120.300 0.031 0.000 2.531 120 Y HA 0.364 4.914 4.550 0.001 0.000 0.347 120 Y C 1.159 177.066 175.900 0.011 0.000 1.024 120 Y CA -0.840 57.272 58.100 0.020 0.000 1.306 120 Y CB 0.281 38.740 38.460 -0.002 0.000 1.149 120 Y HN 0.072 nan 8.280 nan 0.000 0.527 121 R N 4.899 125.226 120.500 -0.288 0.000 2.566 121 R HA -0.133 4.207 4.340 0.001 0.000 0.273 121 R C -0.249 175.972 176.300 -0.133 0.000 0.981 121 R CA 0.763 56.734 56.100 -0.215 0.000 1.091 121 R CB 0.175 30.320 30.300 -0.259 0.000 0.924 121 R HN 0.844 nan 8.270 nan 0.000 0.411 125 K N 1.137 121.492 120.400 -0.074 0.000 2.442 125 K HA 0.188 4.508 4.320 0.001 0.000 0.198 125 K C 0.050 176.729 176.600 0.132 0.000 1.042 125 K CA 0.982 57.251 56.287 -0.031 0.000 0.958 125 K CB -0.423 31.924 32.500 -0.255 0.000 0.766 125 K HN 0.434 nan 8.250 nan 0.000 0.474 126 c N 3.394 122.081 118.600 0.144 0.000 3.305 126 c HA 0.068 4.638 4.570 0.001 0.000 0.566 126 c C 0.998 175.118 174.090 0.050 0.000 1.178 126 c CA -0.587 55.815 56.329 0.121 0.000 1.317 126 c CB -2.190 40.364 42.510 0.074 0.000 1.634 126 c HN 0.304 nan 8.230 nan 0.000 0.643 127 T N -0.383 114.202 114.554 0.051 0.000 3.766 127 T HA 0.365 4.715 4.350 0.001 0.000 0.327 127 T C -0.111 174.604 174.700 0.025 0.000 1.595 127 T CA -0.069 62.049 62.100 0.029 0.000 1.204 127 T CB 0.030 68.912 68.868 0.024 0.000 1.245 127 T HN 0.656 nan 8.240 nan 0.000 0.875 128 E N 0.716 120.928 120.200 0.020 0.000 2.446 128 E HA 0.326 4.676 4.350 0.001 0.000 0.276 128 E C -0.979 175.629 176.600 0.013 0.000 0.969 128 E CA -1.092 55.316 56.400 0.013 0.000 0.800 128 E CB 0.818 30.522 29.700 0.007 0.000 1.341 128 E HN 0.312 nan 8.360 nan 0.000 0.460 129 T N 1.040 115.599 114.554 0.008 0.000 2.738 129 T HA 0.186 4.537 4.350 0.001 0.000 0.293 129 T C 0.297 175.006 174.700 0.015 0.000 0.913 129 T CA -0.319 61.788 62.100 0.012 0.000 1.103 129 T CB -0.002 68.870 68.868 0.007 0.000 0.880 129 T HN 0.310 nan 8.240 nan 0.000 0.526 130 S N 3.245 118.968 115.700 0.039 0.000 2.702 130 S HA -0.044 4.427 4.470 0.001 0.000 0.314 130 S C 0.629 175.253 174.600 0.040 0.000 1.244 130 S CA -0.217 58.028 58.200 0.076 0.000 1.058 130 S CB 0.105 63.372 63.200 0.112 0.000 0.783 130 S HN 0.813 nan 8.310 nan 0.000 0.503 131 E N 1.613 121.792 120.200 -0.034 0.000 2.373 131 E HA 0.118 4.468 4.350 0.001 0.000 0.267 131 E C -0.093 176.531 176.600 0.041 0.000 1.032 131 E CA -0.284 56.020 56.400 -0.161 0.000 0.889 131 E CB 0.571 29.891 29.700 -0.634 0.000 0.984 131 E HN 0.553 nan 8.360 nan 0.000 0.425 132 E N 2.376 122.632 120.200 0.093 0.000 2.313 132 E HA 0.208 4.559 4.350 0.001 0.000 0.272 132 E C -0.891 175.885 176.600 0.294 0.000 1.038 132 E CA -0.630 55.871 56.400 0.168 0.000 0.863 132 E CB 0.708 30.459 29.700 0.085 0.000 1.060 132 E HN 0.593 nan 8.360 nan 0.000 0.402 133 c N 0.000 118.715 118.600 0.191 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.346 56.329 0.028 0.000 1.963 133 c CB 0.000 42.440 42.510 -0.117 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568