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 1x3f_1_B DATA FIRST_RESID 2 DATA SEQUENCE AGDTTITVVG NLTADPELRF TPSGAAVANF TVASTPRMFD RQSGEWKDGE DATA SEQUENCE ALFLRCNIWR EAAENVAESL TRGSRVIVTG RLKQRSFEXX XXXKRTVVEV DATA SEQUENCE EVDEIGPSLR YATAKVNKAS 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 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 G N 2.613 111.409 108.800 -0.007 0.000 2.209 3 G HA2 0.369 4.330 3.960 0.001 0.000 0.271 3 G HA3 0.369 4.330 3.960 0.001 0.000 0.271 3 G C -0.557 174.339 174.900 -0.007 0.000 1.111 3 G CA 0.506 45.603 45.100 -0.006 0.000 1.092 3 G HN 0.426 nan 8.290 nan 0.000 0.416 4 D N 2.149 122.544 120.400 -0.008 0.000 2.382 4 D HA 0.074 4.715 4.640 0.001 0.000 0.245 4 D C 0.514 176.810 176.300 -0.005 0.000 1.120 4 D CA 0.561 54.556 54.000 -0.009 0.000 0.890 4 D CB 0.978 41.771 40.800 -0.011 0.000 1.201 4 D HN 0.182 nan 8.370 nan 0.000 0.433 5 T N 2.118 116.669 114.554 -0.005 0.000 2.771 5 T HA 0.159 4.510 4.350 0.001 0.000 0.277 5 T C 0.703 175.402 174.700 -0.001 0.000 0.919 5 T CA -0.153 61.945 62.100 -0.003 0.000 1.163 5 T CB -0.150 68.716 68.868 -0.003 0.000 0.876 5 T HN 0.380 nan 8.240 nan 0.000 0.545 6 T N 1.507 116.061 114.554 0.000 0.000 2.952 6 T HA 0.836 5.187 4.350 0.001 0.000 0.286 6 T C -0.059 174.643 174.700 0.004 0.000 1.024 6 T CA -1.044 61.057 62.100 0.003 0.000 1.029 6 T CB 1.278 70.148 68.868 0.004 0.000 1.094 6 T HN 0.647 nan 8.240 nan 0.000 0.515 7 I N -2.356 118.217 120.570 0.006 0.000 3.263 7 I HA 0.785 4.955 4.170 0.001 0.000 0.314 7 I C -1.462 174.661 176.117 0.010 0.000 1.269 7 I CA -0.974 60.331 61.300 0.007 0.000 0.942 7 I CB 2.209 40.212 38.000 0.006 0.000 1.305 7 I HN 0.643 nan 8.210 nan 0.000 0.474 8 T N 2.344 116.903 114.554 0.010 0.000 2.876 8 T HA 0.755 5.105 4.350 0.001 0.000 0.289 8 T C -1.120 173.587 174.700 0.011 0.000 1.014 8 T CA -0.502 61.605 62.100 0.012 0.000 0.986 8 T CB 2.025 70.898 68.868 0.007 0.000 1.021 8 T HN 0.548 nan 8.240 nan 0.000 0.458 9 V N 2.361 122.284 119.914 0.016 0.000 2.777 9 V HA 0.597 4.718 4.120 0.001 0.000 0.306 9 V C -0.725 175.378 176.094 0.015 0.000 1.112 9 V CA -0.908 61.401 62.300 0.014 0.000 0.917 9 V CB 1.871 33.708 31.823 0.023 0.000 1.018 9 V HN 0.714 nan 8.190 nan 0.000 0.426 10 V N 2.892 122.807 119.914 0.002 0.000 2.628 10 V HA 1.061 5.182 4.120 0.001 0.000 0.306 10 V C 0.644 176.734 176.094 -0.008 0.000 1.045 10 V CA 0.551 62.848 62.300 -0.004 0.000 0.905 10 V CB 1.364 33.177 31.823 -0.017 0.000 0.997 10 V HN 1.275 nan 8.190 nan 0.000 0.436 11 G N 3.894 112.692 108.800 -0.003 0.000 2.393 11 G HA2 0.399 4.359 3.960 0.001 0.000 0.264 11 G HA3 0.399 4.359 3.960 0.001 0.000 0.264 11 G C -1.777 173.126 174.900 0.006 0.000 1.221 11 G CA -0.738 44.358 45.100 -0.007 0.000 0.912 11 G HN 0.668 nan 8.290 nan 0.000 0.483 12 N N -0.978 117.729 118.700 0.011 0.000 2.357 12 N HA 0.602 5.342 4.740 0.001 0.000 0.284 12 N C -0.858 174.675 175.510 0.039 0.000 1.236 12 N CA -0.836 52.225 53.050 0.019 0.000 0.774 12 N CB 2.539 41.042 38.487 0.026 0.000 1.534 12 N HN 0.402 nan 8.380 nan 0.000 0.478 13 L N 1.405 122.639 121.223 0.018 0.000 2.361 13 L HA 0.184 4.524 4.340 0.001 0.000 0.278 13 L C 1.678 178.591 176.870 0.072 0.000 1.113 13 L CA -0.157 54.706 54.840 0.038 0.000 0.849 13 L CB 0.627 42.657 42.059 -0.049 0.000 1.155 13 L HN 0.906 nan 8.230 nan 0.000 0.452 14 T N -0.140 114.490 114.554 0.127 0.000 2.951 14 T HA 0.107 4.458 4.350 0.001 0.000 0.268 14 T C 0.658 175.406 174.700 0.080 0.000 1.073 14 T CA 0.661 62.840 62.100 0.132 0.000 1.134 14 T CB 0.232 69.211 68.868 0.184 0.000 0.884 14 T HN 0.641 nan 8.240 nan 0.000 0.479 15 A N 0.154 123.016 122.820 0.071 0.000 2.564 15 A HA 0.573 4.893 4.320 0.001 0.000 0.288 15 A C -1.071 176.530 177.584 0.028 0.000 1.164 15 A CA -0.876 51.187 52.037 0.044 0.000 0.712 15 A CB 0.837 19.863 19.000 0.044 0.000 1.303 15 A HN 0.221 nan 8.150 nan 0.000 0.418 16 D N 1.007 121.415 120.400 0.013 0.000 2.449 16 D HA 0.256 4.896 4.640 0.001 0.000 0.236 16 D C -2.217 174.089 176.300 0.011 0.000 1.149 16 D CA 0.101 54.099 54.000 -0.004 0.000 0.878 16 D CB 0.463 41.261 40.800 -0.004 0.000 1.198 16 D HN 0.101 nan 8.370 nan 0.000 0.446 17 P HA 0.037 nan 4.420 nan 0.000 0.262 17 P C -0.644 176.670 177.300 0.025 0.000 1.199 17 P CA 0.306 63.425 63.100 0.032 0.000 0.763 17 P CB 0.363 32.041 31.700 -0.037 0.000 0.790 18 E N 2.241 122.463 120.200 0.038 0.000 2.129 18 E HA 0.197 4.548 4.350 0.001 0.000 0.283 18 E C -0.546 176.009 176.600 -0.075 0.000 1.080 18 E CA -0.539 55.851 56.400 -0.016 0.000 0.867 18 E CB 0.266 29.954 29.700 -0.020 0.000 1.056 18 E HN 0.260 nan 8.360 nan 0.000 0.404 19 L N 5.028 126.190 121.223 -0.103 0.000 2.265 19 L HA 0.373 4.714 4.340 0.001 0.000 0.289 19 L C -0.618 176.047 176.870 -0.342 0.000 1.033 19 L CA 0.092 54.798 54.840 -0.224 0.000 0.814 19 L CB 0.473 42.441 42.059 -0.153 0.000 1.203 19 L HN 0.439 nan 8.230 nan 0.000 0.423 20 R N 3.687 123.852 120.500 -0.559 0.000 2.930 20 R HA 0.702 5.043 4.340 0.001 0.000 0.257 20 R C -1.504 174.201 176.300 -0.992 0.000 1.107 20 R CA -0.781 55.006 56.100 -0.521 0.000 0.999 20 R CB 1.841 31.986 30.300 -0.259 0.000 1.209 20 R HN 0.430 nan 8.270 nan 0.000 0.486 21 F N -0.719 119.201 119.950 -0.051 0.000 2.599 21 F HA 0.299 4.826 4.527 0.001 0.000 0.311 21 F C 0.650 176.449 175.800 -0.002 0.000 1.076 21 F CA -0.904 57.079 58.000 -0.029 0.000 0.937 21 F CB 1.868 40.863 39.000 -0.007 0.000 1.282 21 F HN 0.474 nan 8.300 nan 0.000 0.460 22 T N -1.076 113.602 114.554 0.207 0.000 2.868 22 T HA 0.227 4.577 4.350 0.001 0.000 0.292 22 T C -1.596 173.196 174.700 0.154 0.000 1.028 22 T CA -1.455 60.740 62.100 0.159 0.000 1.059 22 T CB 1.197 70.170 68.868 0.176 0.000 0.991 22 T HN 0.441 nan 8.240 nan 0.000 0.531 23 P HA -0.160 nan 4.420 nan 0.000 0.217 23 P C 1.528 178.869 177.300 0.068 0.000 1.148 23 P CA 1.516 64.663 63.100 0.079 0.000 0.828 23 P CB -0.090 31.647 31.700 0.061 0.000 0.783 24 S N -1.762 113.985 115.700 0.078 0.000 2.558 24 S HA 0.296 4.767 4.470 0.001 0.000 0.217 24 S C 1.457 176.100 174.600 0.071 0.000 0.975 24 S CA 0.661 58.899 58.200 0.063 0.000 0.912 24 S CB -0.757 62.481 63.200 0.064 0.000 0.776 24 S HN 0.327 nan 8.310 nan 0.000 0.526 25 G N 0.268 109.137 108.800 0.115 0.000 2.148 25 G HA2 0.098 4.059 3.960 0.001 0.000 0.157 25 G HA3 0.098 4.059 3.960 0.001 0.000 0.157 25 G C 0.064 175.113 174.900 0.248 0.000 1.012 25 G CA -0.299 44.875 45.100 0.125 0.000 0.677 25 G HN 1.121 nan 8.290 nan 0.000 0.506 26 A N 0.223 123.202 122.820 0.266 0.000 2.409 26 A HA 0.837 5.157 4.320 0.001 0.000 0.267 26 A C 0.855 178.592 177.584 0.255 0.000 1.127 26 A CA 0.785 52.993 52.037 0.285 0.000 0.795 26 A CB 0.624 19.811 19.000 0.312 0.000 1.061 26 A HN 2.034 nan 8.150 nan 0.000 0.502 27 A N 2.597 125.527 122.820 0.184 0.000 2.362 27 A HA 0.563 4.884 4.320 0.001 0.000 0.276 27 A C -0.288 177.053 177.584 -0.404 0.000 1.153 27 A CA -0.255 51.682 52.037 -0.168 0.000 0.813 27 A CB 0.110 19.105 19.000 -0.007 0.000 1.081 27 A HN 1.172 nan 8.150 nan 0.000 0.507 28 V N 2.062 121.580 119.914 -0.660 0.000 2.482 28 V HA 0.648 4.769 4.120 0.001 0.000 0.295 28 V C 0.284 176.029 176.094 -0.580 0.000 1.026 28 V CA -0.363 61.433 62.300 -0.840 0.000 0.856 28 V CB 1.228 32.383 31.823 -1.113 0.000 1.001 28 V HN 1.181 nan 8.190 nan 0.000 0.424 29 A N 4.155 126.730 122.820 -0.408 0.000 2.317 29 A HA 0.878 5.198 4.320 0.001 0.000 0.327 29 A C -0.395 177.077 177.584 -0.187 0.000 1.178 29 A CA -0.549 51.355 52.037 -0.221 0.000 0.817 29 A CB 0.857 19.821 19.000 -0.061 0.000 1.189 29 A HN 0.798 nan 8.150 nan 0.000 0.489 30 N N -0.024 118.590 118.700 -0.144 0.000 2.404 30 N HA 0.864 5.605 4.740 0.001 0.000 0.297 30 N C -0.843 174.681 175.510 0.023 0.000 1.163 30 N CA -0.108 52.827 53.050 -0.192 0.000 0.864 30 N CB 1.531 39.910 38.487 -0.180 0.000 1.247 30 N HN 0.653 nan 8.380 nan 0.000 0.510 31 F N -2.869 117.043 119.950 -0.062 0.000 2.799 31 F HA 0.588 5.116 4.527 0.001 0.000 0.316 31 F C -0.908 174.889 175.800 -0.007 0.000 1.155 31 F CA -1.183 56.798 58.000 -0.032 0.000 0.916 31 F CB 1.063 40.045 39.000 -0.029 0.000 1.294 31 F HN 0.335 nan 8.300 nan 0.000 0.447 32 T N 0.045 114.773 114.554 0.290 0.000 2.893 32 T HA 0.781 5.132 4.350 0.001 0.000 0.291 32 T C -1.651 173.217 174.700 0.280 0.000 1.028 32 T CA -0.676 61.549 62.100 0.208 0.000 0.995 32 T CB 1.704 70.666 68.868 0.157 0.000 1.051 32 T HN 0.861 nan 8.240 nan 0.000 0.470 33 V N 2.704 122.746 119.914 0.213 0.000 2.417 33 V HA 0.755 4.875 4.120 0.001 0.000 0.291 33 V C 0.572 176.687 176.094 0.034 0.000 1.024 33 V CA -1.024 61.366 62.300 0.150 0.000 0.861 33 V CB 1.027 32.930 31.823 0.133 0.000 0.985 33 V HN 1.235 nan 8.190 nan 0.000 0.436 34 A N 3.613 126.415 122.820 -0.029 0.000 2.269 34 A HA 0.668 4.988 4.320 0.001 0.000 0.302 34 A C 0.313 177.775 177.584 -0.202 0.000 1.266 34 A CA -0.279 51.582 52.037 -0.293 0.000 0.894 34 A CB 0.284 19.151 19.000 -0.223 0.000 1.147 34 A HN 0.768 nan 8.150 nan 0.000 0.537 35 S N 2.195 117.749 115.700 -0.242 0.000 2.532 35 S HA 0.409 4.880 4.470 0.001 0.000 0.318 35 S C 0.254 174.761 174.600 -0.154 0.000 1.083 35 S CA -0.441 57.675 58.200 -0.140 0.000 1.131 35 S CB 0.773 63.920 63.200 -0.087 0.000 0.973 35 S HN 0.905 nan 8.310 nan 0.000 0.468 36 T N 2.214 116.704 114.554 -0.108 0.000 2.729 36 T HA 0.464 4.815 4.350 0.001 0.000 0.296 36 T C -1.929 172.761 174.700 -0.017 0.000 0.928 36 T CA -1.594 60.466 62.100 -0.067 0.000 1.045 36 T CB 0.194 69.040 68.868 -0.038 0.000 0.902 36 T HN 0.275 nan 8.240 nan 0.000 0.500 37 P HA 0.477 nan 4.420 nan 0.000 0.279 37 P C -0.314 177.037 177.300 0.085 0.000 1.282 37 P CA -0.764 62.360 63.100 0.039 0.000 0.788 37 P CB 0.849 32.570 31.700 0.035 0.000 1.139 38 R N -1.561 119.034 120.500 0.159 0.000 2.922 38 R HA 0.925 5.266 4.340 0.001 0.000 0.256 38 R C -0.065 176.442 176.300 0.345 0.000 1.138 38 R CA -0.701 55.575 56.100 0.293 0.000 0.995 38 R CB 1.266 31.793 30.300 0.379 0.000 1.226 38 R HN 0.676 nan 8.270 nan 0.000 0.481 39 M N 0.154 119.933 119.600 0.299 0.000 2.822 39 M HA 0.310 4.791 4.480 0.001 0.000 0.275 39 M C -0.915 174.944 176.300 -0.735 0.000 1.084 39 M CA -1.293 53.915 55.300 -0.154 0.000 0.814 39 M CB 0.453 32.984 32.600 -0.115 0.000 1.693 39 M HN 0.611 nan 8.290 nan 0.000 0.531 40 F N 0.550 119.883 119.950 -1.029 0.000 2.579 40 F HA 0.596 5.124 4.527 0.001 0.000 0.311 40 F C 0.305 175.896 175.800 -0.348 0.000 1.272 40 F CA 0.406 57.944 58.000 -0.771 0.000 1.335 40 F CB -0.107 38.528 39.000 -0.608 0.000 1.191 40 F HN 1.406 nan 8.300 nan 0.000 0.575 41 D N -0.342 119.838 120.400 -0.366 0.000 2.328 41 D HA 0.589 5.229 4.640 0.001 0.000 0.243 41 D C -0.016 176.269 176.300 -0.026 0.000 1.324 41 D CA -0.401 53.376 54.000 -0.371 0.000 0.966 41 D CB 0.242 40.916 40.800 -0.210 0.000 1.324 41 D HN 1.001 nan 8.370 nan 0.000 0.549 42 R N -0.111 120.480 120.500 0.151 0.000 2.679 42 R HA 0.768 5.109 4.340 0.001 0.000 0.268 42 R C 1.149 177.501 176.300 0.087 0.000 1.044 42 R CA 1.106 57.355 56.100 0.248 0.000 1.105 42 R CB -1.032 29.483 30.300 0.359 0.000 0.989 42 R HN 2.418 nan 8.270 nan 0.000 0.447 43 Q N -0.992 118.847 119.800 0.065 0.000 2.432 43 Q HA 0.424 4.764 4.340 0.001 0.000 0.349 43 Q C 0.727 176.742 176.000 0.024 0.000 1.441 43 Q CA 1.667 57.490 55.803 0.034 0.000 0.926 43 Q CB -2.806 25.948 28.738 0.025 0.000 1.124 43 Q HN 3.144 nan 8.270 nan 0.000 0.331 44 S N -1.914 113.802 115.700 0.027 0.000 3.066 44 S HA 0.604 5.074 4.470 0.001 0.000 0.845 44 S C 1.333 175.943 174.600 0.017 0.000 0.957 44 S CA 1.149 59.362 58.200 0.023 0.000 1.344 44 S CB -1.440 61.769 63.200 0.015 0.000 0.987 44 S HN 3.135 nan 8.310 nan 0.000 0.359 45 G N 0.791 109.607 108.800 0.027 0.000 2.789 45 G HA2 0.696 4.657 3.960 0.001 0.000 0.353 45 G HA3 0.696 4.657 3.960 0.001 0.000 0.353 45 G C 0.014 174.939 174.900 0.043 0.000 1.220 45 G CA 1.184 46.295 45.100 0.019 0.000 1.204 45 G HN 2.124 nan 8.290 nan 0.000 0.574 46 E N 2.102 122.352 120.200 0.083 0.000 2.001 46 E HA 0.337 4.688 4.350 0.001 0.000 0.193 46 E C 0.874 177.602 176.600 0.212 0.000 0.994 46 E CA 1.453 57.943 56.400 0.150 0.000 0.815 46 E CB 0.278 30.083 29.700 0.175 0.000 0.770 46 E HN 1.245 nan 8.360 nan 0.000 0.453 47 W N -1.613 119.712 121.300 0.041 0.000 3.372 47 W HA 0.533 5.193 4.660 0.001 0.000 0.315 47 W C -1.087 175.435 176.519 0.005 0.000 1.223 47 W CA 0.029 57.396 57.345 0.037 0.000 1.202 47 W CB 1.408 30.897 29.460 0.049 0.000 1.367 47 W HN 0.463 nan 8.180 nan 0.000 0.531 48 K N 2.327 122.891 120.400 0.274 0.000 2.523 48 K HA 0.525 4.845 4.320 0.001 0.000 0.257 48 K C -0.657 176.023 176.600 0.133 0.000 0.932 48 K CA -0.643 55.731 56.287 0.145 0.000 0.812 48 K CB 1.417 nan 32.500 nan 0.000 1.326 48 K HN 0.362 nan 8.250 nan 0.000 0.433 49 D N 0.646 121.104 120.400 0.097 0.000 2.443 49 D HA 0.296 4.936 4.640 0.001 0.000 0.234 49 D C 1.174 177.496 176.300 0.036 0.000 1.172 49 D CA 1.591 55.632 54.000 0.068 0.000 0.878 49 D CB 1.110 41.935 40.800 0.042 0.000 1.204 49 D HN 0.744 nan 8.370 nan 0.000 0.453 50 G N -0.230 108.587 108.800 0.029 0.000 3.345 50 G HA2 0.475 4.435 3.960 0.001 0.000 0.202 50 G HA3 0.475 4.435 3.960 0.001 0.000 0.202 50 G C 0.717 175.620 174.900 0.006 0.000 1.740 50 G CA 0.520 45.625 45.100 0.008 0.000 0.806 50 G HN 0.563 nan 8.290 nan 0.000 0.718 51 E N -1.042 119.160 120.200 0.002 0.000 3.840 51 E HA 0.539 4.890 4.350 0.001 0.000 0.562 51 E C 1.488 178.080 176.600 -0.012 0.000 0.276 51 E CA 1.911 58.314 56.400 0.006 0.000 3.476 51 E CB -0.656 nan 29.700 nan 0.000 2.293 51 E HN 1.540 nan 8.360 nan 0.000 0.336 52 A N -2.834 119.949 122.820 -0.062 0.000 1.480 52 A HA 0.463 4.783 4.320 0.001 0.000 0.207 52 A C 0.366 177.681 177.584 -0.447 0.000 1.923 52 A CA 0.608 52.516 52.037 -0.216 0.000 1.531 52 A CB -0.050 18.905 19.000 -0.075 0.000 1.476 52 A HN 1.778 nan 8.150 nan 0.000 0.317 53 L N 0.492 121.543 121.223 -0.287 0.000 3.086 53 L HA -0.168 4.172 4.340 0.001 0.000 0.560 53 L C -1.609 174.981 176.870 -0.467 0.000 1.001 53 L CA 0.542 55.243 54.840 -0.232 0.000 1.293 53 L CB -1.202 40.776 42.059 -0.135 0.000 1.368 53 L HN 0.347 nan 8.230 nan 0.000 0.663 54 F N 6.296 126.257 119.950 0.018 0.000 2.311 54 F HA 0.485 5.012 4.527 0.001 0.000 0.371 54 F C 0.412 176.216 175.800 0.006 0.000 1.083 54 F CA -0.531 57.479 58.000 0.017 0.000 1.113 54 F CB 0.876 39.885 39.000 0.016 0.000 1.349 54 F HN 0.235 nan 8.300 nan 0.000 0.470 55 L N 4.127 125.411 121.223 0.101 0.000 2.257 55 L HA 0.446 4.786 4.340 0.001 0.000 0.290 55 L C 0.247 177.132 176.870 0.026 0.000 1.044 55 L CA -0.948 53.922 54.840 0.050 0.000 0.810 55 L CB 0.915 42.984 42.059 0.017 0.000 1.193 55 L HN 0.425 nan 8.230 nan 0.000 0.425 56 R N 3.203 123.697 120.500 -0.010 0.000 2.316 56 R HA 0.225 4.566 4.340 0.001 0.000 0.314 56 R C -1.339 174.862 176.300 -0.167 0.000 1.069 56 R CA -0.070 55.985 56.100 -0.076 0.000 0.959 56 R CB 0.004 30.255 30.300 -0.082 0.000 0.987 56 R HN 0.529 nan 8.270 nan 0.000 0.446 57 C N 6.299 125.398 119.300 -0.336 0.000 2.379 57 C HA 0.596 5.057 4.460 0.001 0.000 0.323 57 C C -0.572 174.000 174.990 -0.697 0.000 1.262 57 C CA -0.957 57.732 59.018 -0.549 0.000 1.581 57 C CB 0.779 27.981 27.740 -0.897 0.000 2.221 57 C HN 0.991 nan 8.230 nan 0.000 0.497 58 N N 2.911 121.359 118.700 -0.421 0.000 2.240 58 N HA 0.768 5.509 4.740 0.001 0.000 0.302 58 N C -1.462 173.933 175.510 -0.192 0.000 1.106 58 N CA -0.441 52.391 53.050 -0.364 0.000 0.778 58 N CB 2.570 40.884 38.487 -0.290 0.000 1.431 58 N HN 0.732 nan 8.380 nan 0.000 0.479 59 I N -0.595 119.862 120.570 -0.189 0.000 2.994 59 I HA 0.548 4.719 4.170 0.001 0.000 0.306 59 I C -1.462 174.601 176.117 -0.090 0.000 1.195 59 I CA -0.787 60.523 61.300 0.015 0.000 1.001 59 I CB 2.678 40.740 38.000 0.103 0.000 1.244 59 I HN 0.545 nan 8.210 nan 0.000 0.437 60 W N 5.549 126.845 121.300 -0.007 0.000 2.820 60 W HA 0.507 5.167 4.660 0.001 0.000 0.350 60 W C 0.047 176.571 176.519 0.008 0.000 1.116 60 W CA -0.158 57.181 57.345 -0.010 0.000 1.146 60 W CB 1.790 31.244 29.460 -0.011 0.000 1.433 60 W HN 0.601 nan 8.180 nan 0.000 0.561 61 R N 0.159 120.831 120.500 0.288 0.000 3.701 61 R HA -0.347 3.993 4.340 0.001 0.000 0.524 61 R C 1.255 177.623 176.300 0.114 0.000 0.241 61 R CA 1.724 57.940 56.100 0.193 0.000 1.632 61 R CB -1.330 29.082 30.300 0.186 0.000 0.952 61 R HN 0.742 nan 8.270 nan 0.000 0.587 62 E N 0.991 121.252 120.200 0.101 0.000 2.085 62 E HA -0.096 4.254 4.350 0.001 0.000 0.194 62 E C 1.950 178.587 176.600 0.062 0.000 0.994 62 E CA 1.561 58.006 56.400 0.075 0.000 0.801 62 E CB -0.142 29.596 29.700 0.064 0.000 0.743 62 E HN 0.551 nan 8.360 nan 0.000 0.453 63 A N 1.162 124.024 122.820 0.071 0.000 1.940 63 A HA -0.169 4.151 4.320 0.001 0.000 0.219 63 A C 2.374 179.991 177.584 0.055 0.000 1.176 63 A CA 1.880 53.955 52.037 0.064 0.000 0.631 63 A CB -0.763 18.285 19.000 0.080 0.000 0.814 63 A HN 0.430 nan 8.150 nan 0.000 0.446 64 A N -0.049 122.800 122.820 0.048 0.000 1.877 64 A HA -0.196 4.125 4.320 0.001 0.000 0.216 64 A C 1.891 179.471 177.584 -0.007 0.000 1.186 64 A CA 1.724 53.764 52.037 0.004 0.000 0.620 64 A CB -0.572 18.375 19.000 -0.088 0.000 0.822 64 A HN 0.636 nan 8.150 nan 0.000 0.443 65 E N -0.150 120.057 120.200 0.013 0.000 2.204 65 E HA -0.136 4.214 4.350 0.001 0.000 0.194 65 E C 1.608 178.221 176.600 0.022 0.000 0.989 65 E CA 0.965 57.382 56.400 0.029 0.000 0.824 65 E CB -0.116 29.625 29.700 0.069 0.000 0.756 65 E HN 0.548 nan 8.360 nan 0.000 0.477 66 N N 0.220 118.932 118.700 0.019 0.000 2.207 66 N HA -0.077 4.663 4.740 0.001 0.000 0.182 66 N C 1.927 177.431 175.510 -0.010 0.000 1.020 66 N CA 0.578 53.634 53.050 0.010 0.000 0.858 66 N CB -0.332 38.164 38.487 0.016 0.000 0.991 66 N HN -0.021 nan 8.380 nan 0.000 0.427 67 V N 1.967 121.873 119.914 -0.014 0.000 2.282 67 V HA -0.270 3.851 4.120 0.001 0.000 0.249 67 V C 2.408 178.461 176.094 -0.068 0.000 1.057 67 V CA 2.084 64.351 62.300 -0.055 0.000 1.032 67 V CB -0.972 30.830 31.823 -0.034 0.000 0.645 67 V HN 0.318 nan 8.190 nan 0.000 0.447 68 A N -0.628 122.170 122.820 -0.038 0.000 1.902 68 A HA -0.287 4.034 4.320 0.001 0.000 0.217 68 A C 2.250 179.819 177.584 -0.025 0.000 1.181 68 A CA 2.051 54.069 52.037 -0.032 0.000 0.623 68 A CB -0.541 18.450 19.000 -0.016 0.000 0.818 68 A HN 0.673 nan 8.150 nan 0.000 0.443 69 E N -0.249 119.943 120.200 -0.014 0.000 2.110 69 E HA -0.123 4.227 4.350 0.001 0.000 0.193 69 E C 1.742 178.328 176.600 -0.024 0.000 0.988 69 E CA 1.515 57.908 56.400 -0.011 0.000 0.804 69 E CB -0.019 29.680 29.700 -0.002 0.000 0.745 69 E HN 0.554 nan 8.360 nan 0.000 0.458 70 S N -0.399 115.278 115.700 -0.038 0.000 2.497 70 S HA 0.235 4.706 4.470 0.001 0.000 0.218 70 S C 0.379 174.940 174.600 -0.065 0.000 1.023 70 S CA -0.166 58.007 58.200 -0.045 0.000 0.913 70 S CB 0.498 63.672 63.200 -0.043 0.000 0.800 70 S HN 0.117 nan 8.310 nan 0.000 0.505 71 L N 2.006 123.173 121.223 -0.093 0.000 2.342 71 L HA 0.618 4.958 4.340 0.001 0.000 0.271 71 L C 0.105 176.915 176.870 -0.100 0.000 1.008 71 L CA -0.557 54.209 54.840 -0.123 0.000 0.818 71 L CB 2.065 43.991 42.059 -0.222 0.000 1.296 71 L HN 0.117 nan 8.230 nan 0.000 0.427 72 T N -1.818 112.686 114.554 -0.084 0.000 2.864 72 T HA 0.397 4.747 4.350 0.001 0.000 0.289 72 T C -0.243 174.428 174.700 -0.048 0.000 1.082 72 T CA -1.014 61.053 62.100 -0.055 0.000 1.009 72 T CB 1.679 70.527 68.868 -0.033 0.000 1.234 72 T HN 0.556 nan 8.240 nan 0.000 0.526 73 R N -0.033 120.454 120.500 -0.023 0.000 2.500 73 R HA 0.262 4.603 4.340 0.001 0.000 0.281 73 R C 1.509 177.807 176.300 -0.004 0.000 0.953 73 R CA 2.093 58.191 56.100 -0.004 0.000 1.108 73 R CB -0.762 29.543 30.300 0.008 0.000 0.901 73 R HN 1.334 nan 8.270 nan 0.000 0.410 74 G N 2.222 111.025 108.800 0.005 0.000 2.258 74 G HA2 -0.273 3.688 3.960 0.001 0.000 0.233 74 G HA3 -0.273 3.688 3.960 0.001 0.000 0.233 74 G C -0.038 174.862 174.900 0.001 0.000 1.006 74 G CA 0.165 45.270 45.100 0.009 0.000 0.620 74 G HN 0.634 nan 8.290 nan 0.000 0.511 75 S N 1.335 117.021 115.700 -0.023 0.000 2.546 75 S HA 0.286 4.757 4.470 0.001 0.000 0.290 75 S C 0.766 175.350 174.600 -0.028 0.000 1.262 75 S CA -0.013 58.165 58.200 -0.036 0.000 1.083 75 S CB 0.808 63.960 63.200 -0.080 0.000 0.859 75 S HN 0.607 nan 8.310 nan 0.000 0.495 76 R N 3.046 123.544 120.500 -0.004 0.000 2.370 76 R HA 0.313 4.654 4.340 0.001 0.000 0.309 76 R C -0.161 176.123 176.300 -0.027 0.000 1.059 76 R CA -0.225 55.877 56.100 0.002 0.000 0.981 76 R CB 0.079 30.398 30.300 0.033 0.000 0.972 76 R HN 0.512 nan 8.270 nan 0.000 0.437 77 V N 2.466 122.364 119.914 -0.027 0.000 3.074 77 V HA 0.676 4.797 4.120 0.001 0.000 0.314 77 V C -0.463 175.623 176.094 -0.014 0.000 1.117 77 V CA -1.097 61.183 62.300 -0.034 0.000 1.014 77 V CB 2.104 33.891 31.823 -0.060 0.000 1.057 77 V HN 0.667 nan 8.190 nan 0.000 0.438 78 I N 1.815 122.380 120.570 -0.010 0.000 2.436 78 I HA 0.714 4.885 4.170 0.001 0.000 0.289 78 I C -0.999 175.132 176.117 0.025 0.000 1.010 78 I CA -0.881 60.419 61.300 0.001 0.000 1.098 78 I CB 2.024 40.016 38.000 -0.013 0.000 1.266 78 I HN 0.447 nan 8.210 nan 0.000 0.434 79 V N 4.053 123.991 119.914 0.041 0.000 2.577 79 V HA 0.481 4.601 4.120 0.001 0.000 0.303 79 V C -0.216 175.907 176.094 0.049 0.000 1.042 79 V CA -0.430 61.911 62.300 0.069 0.000 0.872 79 V CB 2.018 33.914 31.823 0.121 0.000 0.998 79 V HN 0.770 nan 8.190 nan 0.000 0.423 80 T N 2.981 117.562 114.554 0.046 0.000 2.856 80 T HA 0.882 5.233 4.350 0.001 0.000 0.283 80 T C 0.145 174.867 174.700 0.037 0.000 1.008 80 T CA 0.478 62.597 62.100 0.033 0.000 0.997 80 T CB 1.563 70.445 68.868 0.023 0.000 0.992 80 T HN 1.202 nan 8.240 nan 0.000 0.454 81 G N 2.886 111.702 108.800 0.026 0.000 2.500 81 G HA2 0.607 4.567 3.960 0.001 0.000 0.299 81 G HA3 0.607 4.567 3.960 0.001 0.000 0.299 81 G C -1.907 173.000 174.900 0.013 0.000 1.242 81 G CA -0.825 44.290 45.100 0.024 0.000 0.859 81 G HN 0.701 nan 8.290 nan 0.000 0.481 82 R N -0.797 119.709 120.500 0.009 0.000 2.686 82 R HA 0.603 4.943 4.340 0.001 0.000 0.283 82 R C -0.753 175.545 176.300 -0.003 0.000 0.978 82 R CA -0.705 55.395 56.100 0.002 0.000 0.897 82 R CB 2.478 32.777 30.300 -0.002 0.000 1.192 82 R HN 0.323 nan 8.270 nan 0.000 0.457 83 L N 2.788 124.008 121.223 -0.005 0.000 2.281 83 L HA 0.385 4.726 4.340 0.001 0.000 0.285 83 L C -0.272 176.591 176.870 -0.011 0.000 1.074 83 L CA -0.312 54.523 54.840 -0.009 0.000 0.817 83 L CB 0.915 42.970 42.059 -0.006 0.000 1.168 83 L HN 0.376 nan 8.230 nan 0.000 0.434 84 K N 2.332 122.723 120.400 -0.014 0.000 2.318 84 K HA 0.423 4.743 4.320 0.001 0.000 0.249 84 K C -0.894 175.693 176.600 -0.022 0.000 0.942 84 K CA -0.611 55.666 56.287 -0.016 0.000 0.808 84 K CB 2.018 34.512 32.500 -0.011 0.000 1.189 84 K HN 0.327 nan 8.250 nan 0.000 0.428 85 Q N 1.481 121.269 119.800 -0.020 0.000 2.257 85 Q HA 0.369 4.709 4.340 0.001 0.000 0.255 85 Q C -1.014 174.967 176.000 -0.032 0.000 0.920 85 Q CA -0.538 55.250 55.803 -0.024 0.000 0.927 85 Q CB 1.232 29.964 28.738 -0.011 0.000 1.229 85 Q HN 0.239 nan 8.270 nan 0.000 0.433 86 R N 2.252 122.714 120.500 -0.063 0.000 2.476 86 R HA 0.455 4.796 4.340 0.001 0.000 0.305 86 R C -1.062 175.163 176.300 -0.124 0.000 0.965 86 R CA -0.167 55.882 56.100 -0.086 0.000 0.867 86 R CB 1.346 31.571 30.300 -0.124 0.000 1.176 86 R HN 0.813 nan 8.270 nan 0.000 0.447 87 S N 4.245 119.929 115.700 -0.027 0.000 2.666 87 S HA 0.734 5.205 4.470 0.001 0.000 0.279 87 S C -0.081 174.673 174.600 0.256 0.000 1.149 87 S CA -0.512 57.752 58.200 0.105 0.000 1.020 87 S CB 0.714 63.986 63.200 0.121 0.000 1.127 87 S HN 0.655 nan 8.310 nan 0.000 0.537 88 F N -3.931 116.023 119.950 0.007 0.000 3.749 88 F HA 0.599 5.127 4.527 0.000 0.000 0.319 88 F C -0.064 175.738 175.800 0.004 0.000 0.973 88 F CA -1.174 56.829 58.000 0.006 0.000 0.800 88 F CB -0.257 38.746 39.000 0.005 0.000 1.713 88 F HN 0.645 nan 8.300 nan 0.000 0.447 96 R N -0.846 119.697 120.500 0.072 0.000 3.188 96 R HA 0.860 5.200 4.340 0.001 0.000 0.278 96 R C -0.543 175.922 176.300 0.275 0.000 0.920 96 R CA 0.187 56.376 56.100 0.148 0.000 0.808 96 R CB -1.097 nan 30.300 nan 0.000 1.463 96 R HN 2.002 nan 8.270 nan 0.000 0.504 97 T N -1.213 113.452 114.554 0.185 0.000 2.848 97 T HA 0.708 5.059 4.350 0.001 0.000 0.285 97 T C -0.660 174.065 174.700 0.043 0.000 0.995 97 T CA -0.579 61.583 62.100 0.103 0.000 0.970 97 T CB 1.533 70.434 68.868 0.056 0.000 0.976 97 T HN 1.140 nan 8.240 nan 0.000 0.441 98 V N 3.225 123.096 119.914 -0.071 0.000 2.667 98 V HA 0.560 4.680 4.120 0.001 0.000 0.308 98 V C 0.048 176.091 176.094 -0.085 0.000 1.048 98 V CA -0.812 61.430 62.300 -0.095 0.000 0.928 98 V CB 2.042 33.738 31.823 -0.212 0.000 1.004 98 V HN 0.910 nan 8.190 nan 0.000 0.444 99 V N 4.178 124.063 119.914 -0.049 0.000 2.567 99 V HA 0.503 4.623 4.120 0.001 0.000 0.289 99 V C -0.043 176.021 176.094 -0.050 0.000 1.049 99 V CA -0.228 62.049 62.300 -0.038 0.000 0.969 99 V CB 1.490 33.304 31.823 -0.015 0.000 0.995 99 V HN 1.002 nan 8.190 nan 0.000 0.471 100 E N 2.263 122.433 120.200 -0.051 0.000 2.433 100 E HA 0.544 4.894 4.350 0.001 0.000 0.278 100 E C -1.773 174.800 176.600 -0.046 0.000 0.976 100 E CA -0.873 55.491 56.400 -0.061 0.000 0.793 100 E CB 2.605 32.254 29.700 -0.084 0.000 1.311 100 E HN 0.349 nan 8.360 nan 0.000 0.460 101 V N 1.305 121.183 119.914 -0.060 0.000 2.407 101 V HA 0.183 4.304 4.120 0.001 0.000 0.278 101 V C -0.107 175.963 176.094 -0.041 0.000 1.037 101 V CA -0.382 61.891 62.300 -0.044 0.000 0.900 101 V CB 1.212 33.005 31.823 -0.050 0.000 0.983 101 V HN 0.606 nan 8.190 nan 0.000 0.459 102 E N 3.465 123.665 120.200 0.001 0.000 2.046 102 E HA 0.328 4.679 4.350 0.001 0.000 0.279 102 E C -0.851 175.776 176.600 0.046 0.000 0.989 102 E CA -0.437 55.992 56.400 0.047 0.000 0.798 102 E CB 1.494 31.228 29.700 0.057 0.000 1.086 102 E HN 0.547 nan 8.360 nan 0.000 0.399 103 V N 5.560 125.507 119.914 0.055 0.000 2.479 103 V HA -0.063 4.058 4.120 0.001 0.000 0.281 103 V C 0.812 176.955 176.094 0.083 0.000 1.031 103 V CA 0.279 62.622 62.300 0.071 0.000 1.038 103 V CB 0.968 32.855 31.823 0.107 0.000 0.981 103 V HN 0.756 nan 8.190 nan 0.000 0.478 104 D N 2.618 123.055 120.400 0.062 0.000 2.197 104 D HA 0.078 4.718 4.640 0.001 0.000 0.212 104 D C 0.613 176.948 176.300 0.058 0.000 0.963 104 D CA 0.918 54.950 54.000 0.053 0.000 0.864 104 D CB 0.631 41.451 40.800 0.034 0.000 1.009 104 D HN 0.622 nan 8.370 nan 0.000 0.479 105 E N -0.146 120.088 120.200 0.057 0.000 2.383 105 E HA 0.600 4.950 4.350 0.001 0.000 0.275 105 E C -0.759 175.879 176.600 0.064 0.000 0.918 105 E CA -0.635 55.797 56.400 0.053 0.000 0.764 105 E CB 3.405 33.126 29.700 0.034 0.000 1.252 105 E HN 0.004 nan 8.360 nan 0.000 0.449 106 I N -0.357 120.247 120.570 0.055 0.000 2.743 106 I HA 0.647 4.817 4.170 0.001 0.000 0.292 106 I C -1.444 174.680 176.117 0.011 0.000 1.343 106 I CA -0.237 61.093 61.300 0.050 0.000 1.038 106 I CB 1.993 40.050 38.000 0.095 0.000 1.311 106 I HN 0.625 nan 8.210 nan 0.000 0.426 107 G N 5.623 114.418 108.800 -0.008 0.000 2.677 107 G HA2 0.639 4.599 3.960 0.001 0.000 0.291 107 G HA3 0.639 4.599 3.960 0.001 0.000 0.291 107 G C -3.347 171.529 174.900 -0.041 0.000 1.435 107 G CA -1.101 43.983 45.100 -0.027 0.000 0.826 107 G HN 0.340 nan 8.290 nan 0.000 0.491 108 P HA 0.234 nan 4.420 nan 0.000 0.276 108 P C 0.218 177.492 177.300 -0.043 0.000 1.230 108 P CA 0.011 63.082 63.100 -0.048 0.000 0.776 108 P CB 1.544 33.217 31.700 -0.044 0.000 0.888 109 S N 2.486 118.156 115.700 -0.049 0.000 2.533 109 S HA 0.104 4.574 4.470 0.001 0.000 0.282 109 S C 1.206 175.763 174.600 -0.073 0.000 1.304 109 S CA -0.475 57.684 58.200 -0.068 0.000 1.063 109 S CB -0.453 62.692 63.200 -0.092 0.000 0.881 109 S HN 0.326 nan 8.310 nan 0.000 0.493 110 L N 4.668 125.843 121.223 -0.079 0.000 2.672 110 L HA 0.164 4.505 4.340 0.001 0.000 0.236 110 L C 2.137 178.931 176.870 -0.126 0.000 1.186 110 L CA -0.158 54.637 54.840 -0.075 0.000 0.977 110 L CB -0.426 41.599 42.059 -0.056 0.000 1.203 110 L HN 0.585 nan 8.230 nan 0.000 0.448 111 R N 0.949 121.318 120.500 -0.219 0.000 2.066 111 R HA -0.157 4.184 4.340 0.001 0.000 0.232 111 R C 0.561 176.563 176.300 -0.496 0.000 1.131 111 R CA 1.952 57.779 56.100 -0.454 0.000 0.955 111 R CB -0.144 29.739 30.300 -0.695 0.000 0.851 111 R HN 0.386 nan 8.270 nan 0.000 0.432 112 Y N -1.535 118.750 120.300 -0.026 0.000 2.696 112 Y HA 0.629 5.179 4.550 0.001 0.000 0.255 112 Y C -0.334 175.553 175.900 -0.022 0.000 1.103 112 Y CA -0.404 57.682 58.100 -0.024 0.000 1.126 112 Y CB 0.918 39.364 38.460 -0.024 0.000 1.197 112 Y HN 0.186 nan 8.280 nan 0.000 0.574 113 A N 0.338 123.197 122.820 0.066 0.000 2.609 113 A HA 0.772 5.093 4.320 0.001 0.000 0.291 113 A C -0.385 177.204 177.584 0.008 0.000 1.096 113 A CA -0.576 51.483 52.037 0.037 0.000 0.684 113 A CB 1.054 20.070 19.000 0.027 0.000 1.282 113 A HN 0.096 nan 8.150 nan 0.000 0.412 114 T N -1.393 113.165 114.554 0.006 0.000 2.949 114 T HA 0.932 5.282 4.350 0.001 0.000 0.287 114 T C -0.180 174.517 174.700 -0.006 0.000 1.034 114 T CA -0.125 61.974 62.100 -0.003 0.000 1.018 114 T CB 1.776 70.643 68.868 -0.000 0.000 1.135 114 T HN 2.335 nan 8.240 nan 0.000 0.532 115 A N -0.178 122.636 122.820 -0.009 0.000 2.574 115 A HA 0.848 5.168 4.320 0.001 0.000 0.297 115 A C -0.522 177.056 177.584 -0.009 0.000 1.062 115 A CA -0.856 51.175 52.037 -0.011 0.000 0.686 115 A CB 0.960 19.951 19.000 -0.015 0.000 1.285 115 A HN 1.390 nan 8.150 nan 0.000 0.403 116 K N 1.176 121.571 120.400 -0.008 0.000 2.347 116 K HA 0.631 4.952 4.320 0.001 0.000 0.262 116 K C -0.576 176.020 176.600 -0.007 0.000 1.052 116 K CA -0.420 55.863 56.287 -0.006 0.000 0.946 116 K CB 0.705 33.202 32.500 -0.005 0.000 1.220 116 K HN 1.130 nan 8.250 nan 0.000 0.450 117 V N 3.188 123.098 119.914 -0.006 0.000 2.583 117 V HA 0.270 4.391 4.120 0.001 0.000 0.287 117 V C -0.087 176.005 176.094 -0.003 0.000 1.051 117 V CA -1.010 61.287 62.300 -0.006 0.000 1.010 117 V CB 1.094 32.913 31.823 -0.006 0.000 0.988 117 V HN 0.905 nan 8.190 nan 0.000 0.478 118 N N 4.401 123.100 118.700 -0.002 0.000 2.483 118 N HA 0.341 5.081 4.740 0.001 0.000 0.267 118 N C -0.621 174.891 175.510 0.003 0.000 0.998 118 N CA -0.632 52.418 53.050 0.001 0.000 0.918 118 N CB 1.961 40.448 38.487 0.001 0.000 1.215 118 N HN 0.572 nan 8.380 nan 0.000 0.500 119 K N 1.016 121.418 120.400 0.003 0.000 2.295 119 K HA 0.394 4.714 4.320 0.001 0.000 0.270 119 K C 0.700 177.305 176.600 0.008 0.000 1.011 119 K CA -0.268 56.022 56.287 0.006 0.000 0.953 119 K CB 1.182 33.685 32.500 0.005 0.000 0.956 119 K HN 0.583 nan 8.250 nan 0.000 0.477 120 A N 1.899 124.725 122.820 0.010 0.000 3.988 120 A HA 0.373 4.694 4.320 0.001 0.000 0.172 120 A C 0.145 177.736 177.584 0.012 0.000 1.739 120 A CA 0.987 53.032 52.037 0.013 0.000 1.323 120 A CB -0.144 18.866 19.000 0.017 0.000 1.178 120 A HN 0.832 nan 8.150 nan 0.000 0.402 121 S N 0.000 115.708 115.700 0.014 0.000 2.498 121 S HA 0.000 4.471 4.470 0.001 0.000 0.327 121 S CA 0.000 58.207 58.200 0.012 0.000 1.107 121 S CB 0.000 63.206 63.200 0.010 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517