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 1nnx_1_A DATA FIRST_RESID 2 DATA SEQUENCE QGGFSGPSXX XXXXXXXXXX XGSVTTVESA KSLRDDTWVT LRGNIVERIS DATA SEQUENCE DDLYVFKDAS GTINVDIDHK RWNGVTVTPK DTVEIQGEVD KDWNSVEIDV DATA SEQUENCE KQIRKV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.010 176.000 0.016 0.000 1.003 2 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 2 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 3 G N -0.946 107.866 108.800 0.020 0.000 2.921 3 G HA2 0.969 4.928 3.960 -0.002 0.000 0.291 3 G HA3 0.969 4.928 3.960 -0.002 0.000 0.291 3 G C -0.396 174.526 174.900 0.035 0.000 1.370 3 G CA -0.224 44.892 45.100 0.026 0.000 0.847 3 G HN 0.405 nan 8.290 nan 0.000 0.532 4 G N -1.974 106.857 108.800 0.051 0.000 2.359 4 G HA2 0.444 4.403 3.960 -0.002 0.000 0.293 4 G HA3 0.444 4.403 3.960 -0.002 0.000 0.293 4 G C -1.600 173.378 174.900 0.131 0.000 1.300 4 G CA -0.641 44.508 45.100 0.081 0.000 0.888 4 G HN 1.126 nan 8.290 nan 0.000 0.541 5 F N 1.332 121.264 119.950 -0.030 0.000 2.420 5 F HA 0.654 5.180 4.527 -0.001 0.000 0.352 5 F C 0.622 176.393 175.800 -0.048 0.000 1.108 5 F CA -0.143 57.827 58.000 -0.049 0.000 1.162 5 F CB 1.556 40.511 39.000 -0.075 0.000 1.118 5 F HN 0.456 nan 8.300 nan 0.000 0.510 6 S N 4.944 120.297 115.700 -0.577 0.000 2.532 6 S HA 0.785 5.254 4.470 -0.002 0.000 0.318 6 S C -0.234 173.744 174.600 -1.037 0.000 1.083 6 S CA 0.163 58.047 58.200 -0.526 0.000 1.131 6 S CB 0.075 63.164 63.200 -0.184 0.000 0.973 6 S HN 1.184 nan 8.310 nan 0.000 0.468 7 G N 4.241 112.264 108.800 -1.296 0.000 2.342 7 G HA2 0.473 4.432 3.960 -0.002 0.000 0.297 7 G HA3 0.473 4.432 3.960 -0.002 0.000 0.297 7 G C -3.459 170.711 174.900 -1.218 0.000 1.313 7 G CA -0.784 43.259 45.100 -1.761 0.000 0.830 7 G HN 0.482 nan 8.290 nan 0.000 0.506 8 P HA 0.489 nan 4.420 nan 0.000 0.274 8 P C -0.362 176.888 177.300 -0.082 0.000 1.231 8 P CA 0.041 62.896 63.100 -0.407 0.000 0.790 8 P CB 1.685 33.199 31.700 -0.309 0.000 0.951 24 S N 0.807 116.531 115.700 0.040 0.000 2.528 24 S HA 0.544 5.013 4.470 -0.002 0.000 0.277 24 S C 0.057 174.668 174.600 0.018 0.000 1.297 24 S CA -0.166 58.050 58.200 0.027 0.000 1.052 24 S CB 2.091 65.306 63.200 0.025 0.000 0.917 24 S HN 0.255 nan 8.310 nan 0.000 0.492 25 V N 4.145 124.066 119.914 0.011 0.000 2.370 25 V HA 0.338 4.457 4.120 -0.002 0.000 0.279 25 V C 0.429 176.523 176.094 0.001 0.000 1.029 25 V CA -0.503 61.798 62.300 0.002 0.000 0.870 25 V CB 1.519 33.350 31.823 0.014 0.000 0.984 25 V HN 0.880 nan 8.190 nan 0.000 0.451 26 T N 3.331 117.877 114.554 -0.013 0.000 2.907 26 T HA 0.431 4.780 4.350 -0.002 0.000 0.284 26 T C 0.406 175.110 174.700 0.006 0.000 1.004 26 T CA -0.382 61.712 62.100 -0.011 0.000 1.063 26 T CB 1.343 70.192 68.868 -0.033 0.000 0.992 26 T HN 0.889 nan 8.240 nan 0.000 0.483 27 T N -0.230 114.331 114.554 0.012 0.000 2.899 27 T HA 0.234 4.583 4.350 -0.002 0.000 0.295 27 T C 1.596 176.316 174.700 0.034 0.000 1.033 27 T CA -0.809 61.307 62.100 0.028 0.000 1.084 27 T CB 0.676 69.554 68.868 0.017 0.000 0.979 27 T HN 0.206 nan 8.240 nan 0.000 0.532 28 V N 2.420 122.376 119.914 0.069 0.000 2.332 28 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 28 V C 2.859 178.974 176.094 0.035 0.000 1.055 28 V CA 2.553 64.901 62.300 0.080 0.000 1.038 28 V CB -1.105 30.795 31.823 0.128 0.000 0.651 28 V HN 1.115 nan 8.190 nan 0.000 0.450 29 E N 1.285 121.499 120.200 0.024 0.000 2.077 29 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 29 E C 2.152 178.755 176.600 0.004 0.000 0.989 29 E CA 1.945 58.352 56.400 0.011 0.000 0.800 29 E CB -0.465 29.239 29.700 0.007 0.000 0.746 29 E HN 0.680 nan 8.360 nan 0.000 0.452 30 S N 0.539 116.240 115.700 0.003 0.000 2.436 30 S HA 0.104 4.573 4.470 -0.002 0.000 0.228 30 S C 2.251 176.845 174.600 -0.011 0.000 1.014 30 S CA 0.511 58.710 58.200 -0.003 0.000 0.950 30 S CB -0.092 63.106 63.200 -0.002 0.000 0.784 30 S HN 0.452 nan 8.310 nan 0.000 0.504 31 A N 2.369 125.180 122.820 -0.015 0.000 1.972 31 A HA -0.033 4.285 4.320 -0.002 0.000 0.219 31 A C 2.184 179.749 177.584 -0.031 0.000 1.169 31 A CA 1.398 53.415 52.037 -0.034 0.000 0.635 31 A CB -0.580 18.389 19.000 -0.050 0.000 0.810 31 A HN 0.611 nan 8.150 nan 0.000 0.446 32 K N 0.431 120.819 120.400 -0.020 0.000 2.280 32 K HA -0.090 4.229 4.320 -0.002 0.000 0.202 32 K C 1.885 178.474 176.600 -0.017 0.000 1.047 32 K CA 1.383 57.658 56.287 -0.020 0.000 0.942 32 K CB -0.133 32.360 32.500 -0.013 0.000 0.739 32 K HN 0.653 nan 8.250 nan 0.000 0.457 33 S N 0.143 115.835 115.700 -0.013 0.000 2.575 33 S HA 0.126 4.595 4.470 -0.002 0.000 0.215 33 S C 0.736 175.331 174.600 -0.009 0.000 0.966 33 S CA -0.404 57.791 58.200 -0.009 0.000 0.911 33 S CB -0.139 63.059 63.200 -0.005 0.000 0.780 33 S HN 0.042 nan 8.310 nan 0.000 0.514 34 L N 1.845 123.059 121.223 -0.016 0.000 2.456 34 L HA 0.484 4.823 4.340 -0.002 0.000 0.257 34 L C 0.361 177.224 176.870 -0.012 0.000 1.162 34 L CA -1.187 53.644 54.840 -0.015 0.000 0.808 34 L CB 0.440 42.484 42.059 -0.024 0.000 1.136 34 L HN 0.136 nan 8.230 nan 0.000 0.466 35 R N 0.151 120.647 120.500 -0.006 0.000 2.694 35 R HA 0.129 4.468 4.340 -0.002 0.000 0.268 35 R C -0.597 175.700 176.300 -0.005 0.000 1.061 35 R CA -0.638 55.461 56.100 -0.002 0.000 1.133 35 R CB -0.250 30.051 30.300 0.002 0.000 1.020 35 R HN 0.425 nan 8.270 nan 0.000 0.475 36 D N 0.521 120.921 120.400 0.000 0.000 2.449 36 D HA -0.006 4.633 4.640 -0.002 0.000 0.236 36 D C -0.310 175.991 176.300 0.002 0.000 1.149 36 D CA 0.597 54.596 54.000 -0.001 0.000 0.878 36 D CB 0.342 41.147 40.800 0.009 0.000 1.198 36 D HN 0.585 nan 8.370 nan 0.000 0.446 37 D N 1.280 121.680 120.400 -0.000 0.000 2.737 37 D HA -0.152 4.487 4.640 -0.002 0.000 0.243 37 D C -1.212 175.094 176.300 0.011 0.000 1.109 37 D CA 0.808 54.814 54.000 0.010 0.000 0.702 37 D CB -1.014 39.796 40.800 0.017 0.000 1.068 37 D HN 0.283 nan 8.370 nan 0.000 0.432 38 T N 1.010 115.567 114.554 0.005 0.000 2.824 38 T HA 0.269 4.618 4.350 -0.002 0.000 0.282 38 T C -0.421 174.302 174.700 0.038 0.000 0.993 38 T CA -0.669 61.440 62.100 0.015 0.000 0.967 38 T CB 1.386 70.249 68.868 -0.008 0.000 0.960 38 T HN 0.234 nan 8.240 nan 0.000 0.441 39 W N 5.472 126.684 121.300 -0.146 0.000 2.266 39 W HA 0.520 5.179 4.660 -0.001 0.000 0.317 39 W C -0.754 175.694 176.519 -0.118 0.000 1.310 39 W CA -0.293 56.960 57.345 -0.153 0.000 1.207 39 W CB 0.546 29.875 29.460 -0.218 0.000 1.199 39 W HN 0.487 nan 8.180 nan 0.000 0.544 40 V N 5.603 125.125 119.914 -0.653 0.000 3.078 40 V HA 0.694 4.813 4.120 -0.002 0.000 0.311 40 V C -1.027 174.705 176.094 -0.604 0.000 1.138 40 V CA -0.467 61.563 62.300 -0.451 0.000 1.007 40 V CB 2.436 34.066 31.823 -0.323 0.000 1.045 40 V HN 0.462 nan 8.190 nan 0.000 0.432 41 T N 5.925 120.285 114.554 -0.323 0.000 2.812 41 T HA 0.730 5.079 4.350 -0.002 0.000 0.282 41 T C -0.709 173.893 174.700 -0.163 0.000 0.990 41 T CA -0.271 61.681 62.100 -0.247 0.000 0.960 41 T CB 1.064 69.871 68.868 -0.101 0.000 0.948 41 T HN 0.701 nan 8.240 nan 0.000 0.438 42 L N 2.290 123.410 121.223 -0.172 0.000 2.333 42 L HA 0.740 5.079 4.340 -0.002 0.000 0.263 42 L C -0.117 176.809 176.870 0.093 0.000 1.014 42 L CA -1.187 53.624 54.840 -0.048 0.000 0.820 42 L CB 2.364 44.335 42.059 -0.146 0.000 1.352 42 L HN 0.418 nan 8.230 nan 0.000 0.421 43 R N 0.657 121.302 120.500 0.242 0.000 2.628 43 R HA 0.828 5.167 4.340 -0.002 0.000 0.288 43 R C -0.787 175.657 176.300 0.240 0.000 0.980 43 R CA -0.032 56.220 56.100 0.253 0.000 0.891 43 R CB 2.241 32.601 30.300 0.101 0.000 1.188 43 R HN 0.853 nan 8.270 nan 0.000 0.450 44 G N 2.123 110.993 108.800 0.116 0.000 2.441 44 G HA2 0.115 4.074 3.960 -0.002 0.000 0.225 44 G HA3 0.115 4.074 3.960 -0.002 0.000 0.225 44 G C -1.808 172.882 174.900 -0.350 0.000 1.200 44 G CA -0.853 44.034 45.100 -0.355 0.000 0.947 44 G HN 0.565 nan 8.290 nan 0.000 0.484 45 N N -0.698 117.643 118.700 -0.598 0.000 2.225 45 N HA 0.621 5.360 4.740 -0.002 0.000 0.298 45 N C -1.129 174.246 175.510 -0.226 0.000 1.076 45 N CA -0.576 52.312 53.050 -0.269 0.000 0.792 45 N CB 2.274 40.657 38.487 -0.173 0.000 1.498 45 N HN 0.456 nan 8.380 nan 0.000 0.474 46 I N 1.501 122.091 120.570 0.032 0.000 2.337 46 I HA 0.100 4.269 4.170 -0.002 0.000 0.291 46 I C 1.194 177.364 176.117 0.088 0.000 1.046 46 I CA -0.381 61.006 61.300 0.145 0.000 1.324 46 I CB 0.678 38.797 38.000 0.199 0.000 1.409 46 I HN 0.552 nan 8.210 nan 0.000 0.494 47 V N 1.467 121.430 119.914 0.081 0.000 3.661 47 V HA 0.423 4.542 4.120 -0.002 0.000 0.271 47 V C 0.398 176.540 176.094 0.080 0.000 1.315 47 V CA 0.236 62.566 62.300 0.051 0.000 1.072 47 V CB -0.361 31.463 31.823 0.003 0.000 0.830 47 V HN 0.816 nan 8.190 nan 0.000 0.443 48 E N 0.514 120.796 120.200 0.138 0.000 2.388 48 E HA 0.410 4.759 4.350 -0.002 0.000 0.282 48 E C -1.259 175.444 176.600 0.173 0.000 1.026 48 E CA -0.749 55.722 56.400 0.118 0.000 0.820 48 E CB 2.210 31.947 29.700 0.061 0.000 1.226 48 E HN 0.336 nan 8.360 nan 0.000 0.432 49 R N 4.890 125.443 120.500 0.090 0.000 2.255 49 R HA 0.317 4.656 4.340 -0.002 0.000 0.326 49 R C 0.455 176.672 176.300 -0.139 0.000 0.986 49 R CA -0.357 55.672 56.100 -0.118 0.000 0.847 49 R CB 0.548 30.768 30.300 -0.133 0.000 1.111 49 R HN 0.516 nan 8.270 nan 0.000 0.452 50 I N 1.793 122.252 120.570 -0.185 0.000 3.228 50 I HA 0.048 4.217 4.170 -0.002 0.000 0.279 50 I C 0.596 176.643 176.117 -0.116 0.000 1.221 50 I CA 0.807 62.041 61.300 -0.109 0.000 1.458 50 I CB -0.851 37.116 38.000 -0.054 0.000 1.105 50 I HN 0.753 nan 8.210 nan 0.000 0.445 51 S N -0.824 114.772 115.700 -0.174 0.000 2.655 51 S HA 0.141 4.610 4.470 -0.002 0.000 0.273 51 S C -1.077 173.436 174.600 -0.146 0.000 1.177 51 S CA -0.930 57.199 58.200 -0.119 0.000 0.918 51 S CB 1.323 64.475 63.200 -0.079 0.000 1.217 51 S HN -0.036 nan 8.310 nan 0.000 0.492 52 D N 1.670 122.027 120.400 -0.070 0.000 2.412 52 D HA 0.333 4.972 4.640 -0.002 0.000 0.257 52 D C 0.039 176.287 176.300 -0.087 0.000 1.217 52 D CA 1.442 55.422 54.000 -0.034 0.000 0.897 52 D CB -0.413 40.395 40.800 0.012 0.000 1.132 52 D HN 0.515 nan 8.370 nan 0.000 0.493 53 D N 1.203 121.552 120.400 -0.085 0.000 3.006 53 D HA -0.238 4.401 4.640 -0.002 0.000 0.208 53 D C -0.192 176.103 176.300 -0.007 0.000 1.116 53 D CA 0.550 54.546 54.000 -0.007 0.000 0.998 53 D CB -1.065 39.673 40.800 -0.103 0.000 1.124 53 D HN 0.278 nan 8.370 nan 0.000 0.413 54 L N 0.693 121.789 121.223 -0.213 0.000 2.296 54 L HA 0.459 4.798 4.340 -0.002 0.000 0.286 54 L C -0.781 175.916 176.870 -0.288 0.000 1.023 54 L CA -0.620 54.149 54.840 -0.119 0.000 0.812 54 L CB 0.911 42.919 42.059 -0.086 0.000 1.223 54 L HN -0.088 nan 8.230 nan 0.000 0.421 55 Y N 2.812 123.151 120.300 0.065 0.000 2.570 55 Y HA 0.651 5.199 4.550 -0.002 0.000 0.345 55 Y C -0.297 175.657 175.900 0.090 0.000 1.014 55 Y CA -1.155 57.004 58.100 0.097 0.000 1.063 55 Y CB 1.949 40.505 38.460 0.159 0.000 1.272 55 Y HN 0.163 nan 8.280 nan 0.000 0.477 56 V N 2.825 122.896 119.914 0.261 0.000 2.394 56 V HA 0.235 4.354 4.120 -0.002 0.000 0.282 56 V C -0.910 175.328 176.094 0.239 0.000 1.031 56 V CA -0.635 61.779 62.300 0.189 0.000 0.881 56 V CB 0.861 32.748 31.823 0.106 0.000 0.982 56 V HN 0.566 nan 8.190 nan 0.000 0.451 57 F N 5.607 125.590 119.950 0.054 0.000 2.458 57 F HA 0.643 5.169 4.527 -0.001 0.000 0.336 57 F C -0.099 175.707 175.800 0.010 0.000 1.114 57 F CA -0.515 57.501 58.000 0.027 0.000 0.987 57 F CB 1.182 40.183 39.000 0.002 0.000 1.130 57 F HN 0.400 nan 8.300 nan 0.000 0.458 58 K N 5.027 125.094 120.400 -0.556 0.000 2.378 58 K HA 0.405 4.724 4.320 -0.002 0.000 0.252 58 K C -1.720 174.559 176.600 -0.535 0.000 0.931 58 K CA -0.683 55.378 56.287 -0.376 0.000 0.794 58 K CB 1.432 33.812 32.500 -0.200 0.000 1.181 58 K HN 0.796 nan 8.250 nan 0.000 0.425 59 D N 2.136 122.366 120.400 -0.282 0.000 2.714 59 D HA 0.278 4.917 4.640 -0.002 0.000 0.278 59 D C 0.541 176.783 176.300 -0.098 0.000 1.102 59 D CA -0.562 53.323 54.000 -0.191 0.000 1.108 59 D CB 0.831 41.577 40.800 -0.090 0.000 1.444 59 D HN 0.391 nan 8.370 nan 0.000 0.568 60 A N -0.285 122.497 122.820 -0.064 0.000 2.076 60 A HA -0.081 4.238 4.320 -0.002 0.000 0.220 60 A C 1.850 179.418 177.584 -0.027 0.000 1.160 60 A CA 2.267 54.278 52.037 -0.042 0.000 0.653 60 A CB -0.945 18.037 19.000 -0.029 0.000 0.801 60 A HN 0.619 nan 8.150 nan 0.000 0.455 61 S N -2.396 113.293 115.700 -0.019 0.000 2.503 61 S HA 0.484 4.953 4.470 -0.002 0.000 0.217 61 S C 0.885 175.482 174.600 -0.006 0.000 0.999 61 S CA 0.734 58.930 58.200 -0.008 0.000 0.914 61 S CB 0.025 63.226 63.200 0.003 0.000 0.782 61 S HN 1.613 nan 8.310 nan 0.000 0.520 62 G N 0.178 108.972 108.800 -0.010 0.000 2.327 62 G HA2 0.402 4.361 3.960 -0.002 0.000 0.291 62 G HA3 0.402 4.361 3.960 -0.002 0.000 0.291 62 G C -1.058 173.843 174.900 0.001 0.000 1.290 62 G CA -0.245 44.853 45.100 -0.003 0.000 0.857 62 G HN 0.783 nan 8.290 nan 0.000 0.520 63 T N -1.981 112.583 114.554 0.016 0.000 2.916 63 T HA 0.831 5.180 4.350 -0.002 0.000 0.292 63 T C -0.559 174.181 174.700 0.067 0.000 1.055 63 T CA -0.670 61.453 62.100 0.039 0.000 1.009 63 T CB 2.162 71.042 68.868 0.020 0.000 1.118 63 T HN 1.463 nan 8.240 nan 0.000 0.497 64 I N 0.936 121.577 120.570 0.117 0.000 2.918 64 I HA 0.422 4.591 4.170 -0.002 0.000 0.301 64 I C -1.502 174.675 176.117 0.100 0.000 1.312 64 I CA -1.075 60.276 61.300 0.085 0.000 1.007 64 I CB 2.294 40.337 38.000 0.072 0.000 1.281 64 I HN 0.646 nan 8.210 nan 0.000 0.440 65 N N 4.868 123.597 118.700 0.047 0.000 2.529 65 N HA 0.500 5.239 4.740 -0.002 0.000 0.278 65 N C -0.977 174.551 175.510 0.030 0.000 1.146 65 N CA -0.209 52.873 53.050 0.053 0.000 0.980 65 N CB 1.846 40.341 38.487 0.014 0.000 1.124 65 N HN 0.391 nan 8.380 nan 0.000 0.458 66 V N -1.409 118.545 119.914 0.066 0.000 2.709 66 V HA 0.507 4.626 4.120 -0.002 0.000 0.308 66 V C -0.616 175.521 176.094 0.072 0.000 1.062 66 V CA -1.044 61.259 62.300 0.005 0.000 0.901 66 V CB 2.214 33.991 31.823 -0.077 0.000 1.003 66 V HN 0.456 nan 8.190 nan 0.000 0.425 67 D N 3.961 124.361 120.400 -0.000 0.000 2.329 67 D HA 0.489 5.128 4.640 -0.002 0.000 0.232 67 D C -0.638 175.649 176.300 -0.022 0.000 1.088 67 D CA -0.304 53.710 54.000 0.023 0.000 0.835 67 D CB 1.216 42.001 40.800 -0.025 0.000 1.078 67 D HN 0.683 nan 8.370 nan 0.000 0.495 68 I N 3.321 123.922 120.570 0.052 0.000 2.420 68 I HA 0.161 4.330 4.170 -0.002 0.000 0.282 68 I C 0.125 176.206 176.117 -0.060 0.000 1.019 68 I CA -0.959 60.258 61.300 -0.138 0.000 1.130 68 I CB 1.569 39.333 38.000 -0.394 0.000 1.262 68 I HN 0.293 nan 8.210 nan 0.000 0.454 69 D N 3.585 123.907 120.400 -0.130 0.000 2.382 69 D HA 0.035 4.674 4.640 -0.002 0.000 0.240 69 D C 1.370 177.673 176.300 0.006 0.000 1.146 69 D CA 0.344 54.280 54.000 -0.107 0.000 0.897 69 D CB 0.793 41.550 40.800 -0.072 0.000 1.197 69 D HN 0.476 nan 8.370 nan 0.000 0.432 70 H N 1.384 120.556 119.070 0.170 0.000 2.394 70 H HA -0.183 4.372 4.556 -0.002 0.000 0.297 70 H C 1.714 177.164 175.328 0.204 0.000 1.113 70 H CA 1.507 57.730 56.048 0.291 0.000 1.277 70 H CB 0.090 29.982 29.762 0.216 0.000 1.370 70 H HN 0.445 nan 8.280 nan 0.000 0.506 71 K N 0.915 121.422 120.400 0.178 0.000 2.442 71 K HA -0.035 4.284 4.320 -0.002 0.000 0.198 71 K C 1.432 178.037 176.600 0.009 0.000 1.042 71 K CA 0.699 57.045 56.287 0.098 0.000 0.958 71 K CB 0.235 32.772 32.500 0.061 0.000 0.766 71 K HN 0.135 nan 8.250 nan 0.000 0.474 72 R N 0.256 120.672 120.500 -0.140 0.000 2.236 72 R HA -0.026 4.313 4.340 -0.002 0.000 0.208 72 R C 1.295 177.433 176.300 -0.269 0.000 1.036 72 R CA 0.888 56.824 56.100 -0.272 0.000 1.001 72 R CB -0.570 29.449 30.300 -0.469 0.000 0.896 72 R HN 0.450 nan 8.270 nan 0.000 0.464 73 W N 1.813 123.122 121.300 0.016 0.000 2.388 73 W HA -0.042 4.617 4.660 -0.001 0.000 0.294 73 W C 0.436 176.958 176.519 0.006 0.000 1.212 73 W CA 0.051 57.398 57.345 0.003 0.000 1.271 73 W CB -0.315 29.152 29.460 0.012 0.000 1.126 73 W HN 0.117 nan 8.180 nan 0.000 0.535 74 N N 0.046 118.864 118.700 0.197 0.000 2.714 74 N HA -0.199 4.540 4.740 -0.002 0.000 0.252 74 N C 0.883 176.463 175.510 0.117 0.000 1.014 74 N CA 1.724 54.847 53.050 0.122 0.000 0.735 74 N CB -1.553 36.976 38.487 0.071 0.000 0.924 74 N HN 0.457 nan 8.380 nan 0.000 0.540 75 G N -2.941 105.938 108.800 0.130 0.000 2.205 75 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.261 75 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.261 75 G C 0.115 175.065 174.900 0.082 0.000 0.980 75 G CA 0.377 45.528 45.100 0.085 0.000 0.632 75 G HN 0.510 nan 8.290 nan 0.000 0.533 76 V N 1.728 121.720 119.914 0.130 0.000 2.498 76 V HA 0.557 4.676 4.120 -0.002 0.000 0.279 76 V C 0.706 176.864 176.094 0.107 0.000 1.048 76 V CA 0.326 62.700 62.300 0.124 0.000 0.967 76 V CB 1.508 33.428 31.823 0.161 0.000 0.988 76 V HN 0.258 nan 8.190 nan 0.000 0.473 77 T N 4.823 119.397 114.554 0.034 0.000 2.767 77 T HA 0.566 4.914 4.350 -0.002 0.000 0.284 77 T C -0.344 174.349 174.700 -0.011 0.000 0.973 77 T CA -0.258 61.815 62.100 -0.045 0.000 0.996 77 T CB 1.435 70.267 68.868 -0.060 0.000 0.927 77 T HN 0.384 nan 8.240 nan 0.000 0.456 78 V N 4.080 123.962 119.914 -0.054 0.000 2.555 78 V HA 0.704 4.823 4.120 -0.002 0.000 0.302 78 V C 0.490 176.564 176.094 -0.033 0.000 1.038 78 V CA -0.769 61.540 62.300 0.015 0.000 0.887 78 V CB 2.041 33.963 31.823 0.165 0.000 0.991 78 V HN 1.104 nan 8.190 nan 0.000 0.434 79 T N 2.016 116.568 114.554 -0.003 0.000 2.910 79 T HA 0.526 4.875 4.350 -0.002 0.000 0.287 79 T C -2.294 172.413 174.700 0.013 0.000 1.050 79 T CA -2.140 59.957 62.100 -0.006 0.000 1.011 79 T CB 2.112 70.973 68.868 -0.011 0.000 1.195 79 T HN 0.329 nan 8.240 nan 0.000 0.540 80 P HA -0.040 nan 4.420 nan 0.000 0.222 80 P C 1.162 178.457 177.300 -0.008 0.000 1.147 80 P CA 0.985 64.088 63.100 0.005 0.000 0.790 80 P CB -0.053 31.649 31.700 0.003 0.000 0.780 81 K N -1.393 119.003 120.400 -0.006 0.000 2.366 81 K HA 0.014 4.333 4.320 -0.002 0.000 0.198 81 K C 0.059 176.656 176.600 -0.006 0.000 1.044 81 K CA 0.512 56.793 56.287 -0.010 0.000 0.973 81 K CB -0.318 32.178 32.500 -0.008 0.000 0.767 81 K HN 0.016 nan 8.250 nan 0.000 0.475 82 D N 2.590 122.993 120.400 0.005 0.000 2.348 82 D HA 0.053 4.692 4.640 -0.002 0.000 0.253 82 D C -0.527 175.783 176.300 0.017 0.000 1.161 82 D CA 0.248 54.258 54.000 0.016 0.000 0.876 82 D CB 1.517 42.336 40.800 0.033 0.000 1.160 82 D HN 0.039 nan 8.370 nan 0.000 0.459 83 T N 1.430 115.993 114.554 0.014 0.000 2.832 83 T HA 0.397 4.746 4.350 -0.002 0.000 0.296 83 T C 0.398 175.128 174.700 0.049 0.000 0.968 83 T CA -0.570 61.540 62.100 0.017 0.000 1.107 83 T CB 0.824 69.698 68.868 0.011 0.000 0.916 83 T HN 0.234 nan 8.240 nan 0.000 0.517 84 V N 0.899 120.865 119.914 0.086 0.000 2.914 84 V HA 0.703 4.822 4.120 -0.002 0.000 0.314 84 V C -0.779 175.398 176.094 0.137 0.000 1.084 84 V CA -1.252 61.115 62.300 0.112 0.000 0.963 84 V CB 2.168 34.076 31.823 0.141 0.000 1.025 84 V HN 0.829 nan 8.190 nan 0.000 0.432 85 E N 3.779 124.021 120.200 0.070 0.000 2.151 85 E HA 0.690 5.039 4.350 -0.002 0.000 0.275 85 E C -0.724 175.844 176.600 -0.052 0.000 0.936 85 E CA -0.598 55.822 56.400 0.033 0.000 0.777 85 E CB 2.402 32.113 29.700 0.018 0.000 1.108 85 E HN 0.847 nan 8.360 nan 0.000 0.401 86 I N -0.867 119.611 120.570 -0.154 0.000 2.603 86 I HA 0.473 4.642 4.170 -0.002 0.000 0.300 86 I C -0.763 175.157 176.117 -0.329 0.000 1.017 86 I CA -0.974 60.156 61.300 -0.284 0.000 1.098 86 I CB 1.676 39.398 38.000 -0.464 0.000 1.279 86 I HN 0.358 nan 8.210 nan 0.000 0.437 87 Q N 3.625 123.211 119.800 -0.357 0.000 2.356 87 Q HA 0.807 5.146 4.340 -0.002 0.000 0.270 87 Q C -0.421 175.118 176.000 -0.769 0.000 1.058 87 Q CA -0.917 54.552 55.803 -0.557 0.000 0.802 87 Q CB 2.807 31.387 28.738 -0.265 0.000 1.303 87 Q HN 1.099 nan 8.270 nan 0.000 0.444 88 G N 1.435 109.486 108.800 -1.249 0.000 2.335 88 G HA2 0.305 4.264 3.960 -0.002 0.000 0.291 88 G HA3 0.305 4.264 3.960 -0.002 0.000 0.291 88 G C -1.738 172.695 174.900 -0.778 0.000 1.261 88 G CA -0.760 43.788 45.100 -0.921 0.000 0.871 88 G HN 0.416 nan 8.290 nan 0.000 0.491 89 E N -0.539 119.474 120.200 -0.311 0.000 2.179 89 E HA 0.562 4.911 4.350 -0.002 0.000 0.275 89 E C -0.170 176.343 176.600 -0.144 0.000 0.945 89 E CA -0.670 55.645 56.400 -0.142 0.000 0.792 89 E CB 2.500 32.206 29.700 0.010 0.000 1.125 89 E HN 0.347 nan 8.360 nan 0.000 0.397 90 V N 2.847 122.689 119.914 -0.120 0.000 2.529 90 V HA 0.032 4.151 4.120 -0.002 0.000 0.292 90 V C -0.288 175.769 176.094 -0.061 0.000 1.028 90 V CA 0.362 62.604 62.300 -0.097 0.000 1.074 90 V CB 0.674 32.452 31.823 -0.076 0.000 0.958 90 V HN 0.627 nan 8.190 nan 0.000 0.481 91 D N 5.189 125.553 120.400 -0.061 0.000 2.453 91 D HA 0.331 4.970 4.640 -0.002 0.000 0.238 91 D C -0.398 175.875 176.300 -0.045 0.000 1.088 91 D CA -0.364 53.610 54.000 -0.043 0.000 0.854 91 D CB 0.905 41.677 40.800 -0.046 0.000 1.076 91 D HN 0.513 nan 8.370 nan 0.000 0.533 92 K N 3.228 123.609 120.400 -0.031 0.000 2.376 92 K HA 0.446 4.765 4.320 -0.002 0.000 0.257 92 K C -1.286 175.303 176.600 -0.018 0.000 0.939 92 K CA -0.591 55.676 56.287 -0.034 0.000 0.809 92 K CB 1.382 33.868 32.500 -0.023 0.000 1.121 92 K HN 0.254 nan 8.250 nan 0.000 0.425 93 D N 1.448 121.819 120.400 -0.048 0.000 2.687 93 D HA 0.229 4.868 4.640 -0.002 0.000 0.264 93 D C 1.019 177.295 176.300 -0.040 0.000 1.091 93 D CA -0.563 53.425 54.000 -0.019 0.000 1.123 93 D CB 0.327 41.080 40.800 -0.078 0.000 1.407 93 D HN 0.626 nan 8.370 nan 0.000 0.591 94 W N 1.010 122.309 121.300 -0.002 0.000 2.364 94 W HA -0.119 4.540 4.660 -0.002 0.000 0.281 94 W C 0.411 176.929 176.519 -0.002 0.000 1.219 94 W CA 1.193 58.536 57.345 -0.002 0.000 1.220 94 W CB -0.696 28.763 29.460 -0.001 0.000 1.127 94 W HN 0.299 nan 8.180 nan 0.000 0.556 95 N N 0.944 118.970 118.700 -1.123 0.000 2.177 95 N HA 0.075 4.814 4.740 -0.002 0.000 0.218 95 N C -0.276 174.915 175.510 -0.532 0.000 1.182 95 N CA 0.546 52.968 53.050 -1.046 0.000 0.882 95 N CB -0.074 37.344 38.487 -1.781 0.000 1.052 95 N HN 0.137 nan 8.380 nan 0.000 0.519 96 S N -1.748 113.733 115.700 -0.365 0.000 2.587 96 S HA 0.601 5.070 4.470 -0.002 0.000 0.269 96 S C -1.625 172.890 174.600 -0.141 0.000 1.154 96 S CA -0.778 57.288 58.200 -0.223 0.000 0.824 96 S CB 1.798 64.867 63.200 -0.218 0.000 1.118 96 S HN 0.102 nan 8.310 nan 0.000 0.462 97 V N 1.420 121.274 119.914 -0.100 0.000 2.760 97 V HA 0.907 5.026 4.120 -0.002 0.000 0.309 97 V C -1.365 174.689 176.094 -0.066 0.000 1.077 97 V CA -0.070 62.185 62.300 -0.074 0.000 0.910 97 V CB 1.486 33.275 31.823 -0.057 0.000 1.008 97 V HN 1.263 nan 8.190 nan 0.000 0.424 98 E N 6.208 126.368 120.200 -0.067 0.000 2.445 98 E HA 0.526 4.875 4.350 -0.002 0.000 0.279 98 E C -1.911 174.635 176.600 -0.091 0.000 1.018 98 E CA -1.040 55.321 56.400 -0.066 0.000 0.816 98 E CB 2.138 31.802 29.700 -0.060 0.000 1.356 98 E HN 0.428 nan 8.360 nan 0.000 0.462 99 I N 1.736 122.237 120.570 -0.116 0.000 2.354 99 I HA 0.245 4.414 4.170 -0.002 0.000 0.292 99 I C -0.362 175.660 176.117 -0.158 0.000 0.989 99 I CA -0.494 60.703 61.300 -0.172 0.000 1.188 99 I CB 1.146 38.988 38.000 -0.263 0.000 1.342 99 I HN 0.661 nan 8.210 nan 0.000 0.457 100 D N 6.820 127.131 120.400 -0.148 0.000 2.380 100 D HA 0.185 4.824 4.640 -0.002 0.000 0.230 100 D C -0.643 175.556 176.300 -0.169 0.000 1.154 100 D CA -0.272 53.656 54.000 -0.120 0.000 0.859 100 D CB 1.388 42.146 40.800 -0.071 0.000 1.045 100 D HN 0.129 nan 8.370 nan 0.000 0.495 101 V N 5.946 125.746 119.914 -0.191 0.000 2.488 101 V HA 0.068 4.187 4.120 -0.002 0.000 0.277 101 V C 1.543 177.526 176.094 -0.185 0.000 1.046 101 V CA -0.217 61.935 62.300 -0.246 0.000 0.986 101 V CB 1.458 33.102 31.823 -0.299 0.000 0.989 101 V HN 0.449 nan 8.190 nan 0.000 0.475 102 K N 2.851 123.157 120.400 -0.156 0.000 2.323 102 K HA 0.173 4.492 4.320 -0.002 0.000 0.197 102 K C 0.510 177.075 176.600 -0.058 0.000 1.043 102 K CA 0.486 56.753 56.287 -0.033 0.000 0.997 102 K CB 0.572 33.172 32.500 0.166 0.000 0.807 102 K HN 0.775 nan 8.250 nan 0.000 0.497 103 Q N 0.072 119.801 119.800 -0.118 0.000 2.320 103 Q HA 0.438 4.776 4.340 -0.002 0.000 0.272 103 Q C -1.960 173.938 176.000 -0.170 0.000 1.023 103 Q CA -0.410 55.328 55.803 -0.108 0.000 0.855 103 Q CB 1.990 30.718 28.738 -0.018 0.000 1.367 103 Q HN 0.116 nan 8.270 nan 0.000 0.406 104 I N 3.769 124.232 120.570 -0.178 0.000 2.533 104 I HA 0.632 4.801 4.170 -0.002 0.000 0.290 104 I C -1.605 174.469 176.117 -0.071 0.000 1.056 104 I CA -0.578 60.621 61.300 -0.169 0.000 1.057 104 I CB 1.204 39.022 38.000 -0.303 0.000 1.240 104 I HN 0.799 nan 8.210 nan 0.000 0.423 105 R N 5.872 126.357 120.500 -0.025 0.000 2.725 105 R HA 0.561 4.900 4.340 -0.002 0.000 0.277 105 R C -1.484 174.839 176.300 0.037 0.000 0.987 105 R CA -1.134 54.975 56.100 0.015 0.000 0.901 105 R CB 1.736 32.044 30.300 0.014 0.000 1.207 105 R HN 0.405 nan 8.270 nan 0.000 0.463 106 K N 1.464 121.893 120.400 0.049 0.000 2.237 106 K HA 0.351 4.670 4.320 -0.002 0.000 0.270 106 K C 0.131 176.754 176.600 0.038 0.000 1.015 106 K CA -0.435 55.882 56.287 0.051 0.000 0.949 106 K CB 1.501 34.032 32.500 0.051 0.000 0.976 106 K HN 0.549 nan 8.250 nan 0.000 0.472 107 V N 0.000 119.936 119.914 0.036 0.000 2.409 107 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 107 V CA 0.000 62.317 62.300 0.028 0.000 1.235 107 V CB 0.000 31.840 31.823 0.029 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556