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 2arv_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLEcDGKVNI ccKKQFFVSF KDIGWNDWII APSGYHANYc EGEcPSXXXX DATA SEQUENCE XXXXXXSFHS TVINHYRMRG HSPFANLKSC cVPTKLRPMS MLYYDDGQNI DATA SEQUENCE IKKDIQNMIV EEcGcS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 L N 0.536 121.750 121.223 -0.014 0.000 2.334 2 L HA 0.675 5.010 4.340 -0.009 0.000 0.270 2 L C 0.131 176.983 176.870 -0.029 0.000 1.018 2 L CA -0.953 53.875 54.840 -0.020 0.000 0.811 2 L CB 1.311 43.359 42.059 -0.020 0.000 1.271 2 L HN 0.670 nan 8.230 nan 0.000 0.443 3 E N -0.200 119.980 120.200 -0.033 0.000 2.151 3 E HA 0.323 4.668 4.350 -0.009 0.000 0.275 3 E C -0.992 175.580 176.600 -0.047 0.000 0.936 3 E CA -0.597 55.776 56.400 -0.044 0.000 0.777 3 E CB 1.266 30.941 29.700 -0.041 0.000 1.108 3 E HN 0.493 nan 8.360 nan 0.000 0.401 4 c N 4.040 122.601 118.600 -0.065 0.000 2.596 4 c HA 0.015 4.580 4.570 -0.009 0.000 0.414 4 c C 0.527 174.590 174.090 -0.045 0.000 1.396 4 c CA -0.272 56.021 56.329 -0.061 0.000 1.698 4 c CB -1.398 41.058 42.510 -0.089 0.000 2.572 4 c HN 0.734 nan 8.230 nan 0.000 0.604 5 D N 1.735 122.116 120.400 -0.032 0.000 2.616 5 D HA 0.492 5.127 4.640 -0.009 0.000 0.260 5 D C 0.819 177.107 176.300 -0.019 0.000 1.158 5 D CA -0.509 53.477 54.000 -0.023 0.000 1.085 5 D CB 0.306 41.095 40.800 -0.018 0.000 1.222 5 D HN 0.451 nan 8.370 nan 0.000 0.626 6 G N -1.643 107.150 108.800 -0.012 0.000 3.314 6 G HA2 0.089 4.043 3.960 -0.009 0.000 0.238 6 G HA3 0.089 4.043 3.960 -0.009 0.000 0.238 6 G C 0.845 175.741 174.900 -0.006 0.000 1.184 6 G CA 0.254 45.350 45.100 -0.007 0.000 0.806 6 G HN 0.469 nan 8.290 nan 0.000 0.536 7 K N -0.679 119.715 120.400 -0.009 0.000 2.362 7 K HA 0.216 4.531 4.320 -0.009 0.000 0.203 7 K C 0.675 177.270 176.600 -0.008 0.000 1.198 7 K CA -0.103 56.179 56.287 -0.008 0.000 0.908 7 K CB 0.123 32.618 32.500 -0.008 0.000 1.236 7 K HN -0.054 nan 8.250 nan 0.000 0.487 8 V N 3.040 122.947 119.914 -0.012 0.000 2.572 8 V HA 0.116 4.231 4.120 -0.009 0.000 0.291 8 V C 0.017 176.105 176.094 -0.011 0.000 1.039 8 V CA -0.080 62.212 62.300 -0.012 0.000 1.055 8 V CB 0.832 32.646 31.823 -0.014 0.000 0.969 8 V HN 0.493 nan 8.190 nan 0.000 0.482 9 N N 4.901 123.596 118.700 -0.008 0.000 2.353 9 N HA 0.151 4.886 4.740 -0.009 0.000 0.185 9 N C 0.453 175.959 175.510 -0.006 0.000 1.098 9 N CA 0.255 53.301 53.050 -0.006 0.000 0.872 9 N CB 0.171 38.656 38.487 -0.003 0.000 0.970 9 N HN 0.808 nan 8.380 nan 0.000 0.467 10 I N -1.420 119.145 120.570 -0.008 0.000 2.713 10 I HA 0.225 4.390 4.170 -0.009 0.000 0.300 10 I C 0.898 177.009 176.117 -0.011 0.000 1.009 10 I CA -0.927 60.368 61.300 -0.008 0.000 1.305 10 I CB 0.879 38.874 38.000 -0.007 0.000 1.430 10 I HN -0.190 nan 8.210 nan 0.000 0.546 11 c N 6.172 124.767 118.600 -0.008 0.000 2.271 11 c HA 0.214 4.779 4.570 -0.009 0.000 0.397 11 c C 0.713 174.792 174.090 -0.019 0.000 1.533 11 c CA -0.315 56.008 56.329 -0.010 0.000 1.433 11 c CB -2.364 40.145 42.510 -0.002 0.000 2.511 11 c HN 0.928 nan 8.230 nan 0.000 0.610 12 c N 5.054 123.633 118.600 -0.035 0.000 3.241 12 c HA 0.672 5.237 4.570 -0.009 0.000 0.312 12 c C -0.590 173.450 174.090 -0.082 0.000 1.350 12 c CA -1.258 55.042 56.329 -0.049 0.000 1.415 12 c CB 1.156 43.635 42.510 -0.052 0.000 1.770 12 c HN 0.980 nan 8.230 nan 0.000 0.466 13 K N 1.014 121.364 120.400 -0.084 0.000 2.297 13 K HA 0.416 4.731 4.320 -0.009 0.000 0.286 13 K C -0.550 175.939 176.600 -0.186 0.000 1.053 13 K CA 0.015 56.231 56.287 -0.118 0.000 0.940 13 K CB 0.479 32.938 32.500 -0.067 0.000 1.019 13 K HN 0.669 nan 8.250 nan 0.000 0.475 14 K N 3.056 123.240 120.400 -0.360 0.000 2.213 14 K HA 0.118 4.433 4.320 -0.009 0.000 0.270 14 K C -0.911 175.520 176.600 -0.282 0.000 1.002 14 K CA -0.494 55.517 56.287 -0.460 0.000 0.868 14 K CB 1.379 33.245 32.500 -1.055 0.000 1.093 14 K HN 0.419 nan 8.250 nan 0.000 0.454 15 Q N 2.777 122.528 119.800 -0.082 0.000 2.314 15 Q HA 0.372 4.706 4.340 -0.009 0.000 0.258 15 Q C -1.572 174.590 176.000 0.270 0.000 0.954 15 Q CA 0.296 56.139 55.803 0.067 0.000 0.890 15 Q CB 0.375 29.132 28.738 0.031 0.000 1.210 15 Q HN 0.521 nan 8.270 nan 0.000 0.410 16 F N 5.074 125.121 119.950 0.163 0.000 2.787 16 F HA 0.370 4.895 4.527 -0.004 0.000 0.340 16 F C -2.210 173.632 175.800 0.070 0.000 1.232 16 F CA -1.092 57.014 58.000 0.176 0.000 1.051 16 F CB 0.696 39.868 39.000 0.286 0.000 1.330 16 F HN 0.544 nan 8.300 nan 0.000 0.522 17 F N 6.807 126.370 119.950 -0.644 0.000 2.394 17 F HA 0.699 5.231 4.527 0.008 0.000 0.340 17 F C -1.337 173.846 175.800 -1.028 0.000 1.105 17 F CA -0.700 56.801 58.000 -0.832 0.000 1.124 17 F CB 1.354 39.915 39.000 -0.731 0.000 1.145 17 F HN 0.315 nan 8.300 nan 0.000 0.505 18 V N 6.211 125.179 119.914 -1.576 0.000 2.444 18 V HA 0.470 4.585 4.120 -0.009 0.000 0.294 18 V C -0.932 174.411 176.094 -1.252 0.000 1.022 18 V CA -0.318 61.290 62.300 -1.153 0.000 0.850 18 V CB 1.624 32.957 31.823 -0.817 0.000 0.992 18 V HN 0.865 nan 8.190 nan 0.000 0.426 19 S N 5.721 121.013 115.700 -0.680 0.000 2.499 19 S HA 0.443 4.908 4.470 -0.009 0.000 0.279 19 S C 0.579 174.993 174.600 -0.310 0.000 1.219 19 S CA -0.388 57.554 58.200 -0.430 0.000 1.062 19 S CB 0.720 63.874 63.200 -0.077 0.000 0.978 19 S HN 0.611 nan 8.310 nan 0.000 0.489 20 F N 3.749 123.657 119.950 -0.070 0.000 2.259 20 F HA 0.173 4.697 4.527 -0.004 0.000 0.298 20 F C 2.250 178.073 175.800 0.039 0.000 1.088 20 F CA 0.696 58.695 58.000 -0.001 0.000 1.358 20 F CB -0.565 38.517 39.000 0.136 0.000 1.040 20 F HN 0.608 nan 8.300 nan 0.000 0.505 21 K N 0.594 121.117 120.400 0.206 0.000 2.009 21 K HA -0.223 4.092 4.320 -0.009 0.000 0.210 21 K C 1.703 178.347 176.600 0.074 0.000 1.049 21 K CA 2.106 58.473 56.287 0.133 0.000 0.929 21 K CB -0.244 32.316 32.500 0.100 0.000 0.714 21 K HN 0.030 nan 8.250 nan 0.000 0.440 22 D N 0.452 120.863 120.400 0.017 0.000 2.116 22 D HA -0.187 4.448 4.640 -0.009 0.000 0.193 22 D C 1.691 177.970 176.300 -0.036 0.000 0.998 22 D CA 1.769 55.757 54.000 -0.020 0.000 0.836 22 D CB -0.100 40.663 40.800 -0.060 0.000 0.951 22 D HN 0.567 nan 8.370 nan 0.000 0.449 23 I N -4.736 115.776 120.570 -0.096 0.000 3.883 23 I HA 0.369 4.534 4.170 -0.009 0.000 0.326 23 I C 1.140 177.233 176.117 -0.039 0.000 1.283 23 I CA 0.423 61.615 61.300 -0.179 0.000 1.161 23 I CB 0.289 37.994 38.000 -0.491 0.000 1.012 23 I HN 0.039 nan 8.210 nan 0.000 0.421 24 G N 0.616 109.480 108.800 0.107 0.000 2.130 24 G HA2 -0.231 3.723 3.960 -0.009 0.000 0.216 24 G HA3 -0.231 3.723 3.960 -0.009 0.000 0.216 24 G C -0.024 175.169 174.900 0.489 0.000 0.999 24 G CA 0.156 45.413 45.100 0.261 0.000 0.686 24 G HN 0.477 nan 8.290 nan 0.000 0.515 25 W N 1.047 122.454 121.300 0.178 0.000 3.107 25 W HA 0.230 4.885 4.660 -0.008 0.000 0.293 25 W C 1.824 178.433 176.519 0.150 0.000 1.239 25 W CA 0.196 57.636 57.345 0.157 0.000 1.653 25 W CB -0.389 29.117 29.460 0.078 0.000 1.068 25 W HN 0.511 nan 8.180 nan 0.000 0.615 26 N N 1.155 120.079 118.700 0.375 0.000 2.573 26 N HA -0.155 4.579 4.740 -0.009 0.000 0.187 26 N C 0.752 176.379 175.510 0.194 0.000 1.107 26 N CA 1.541 54.754 53.050 0.271 0.000 0.918 26 N CB -0.790 37.844 38.487 0.245 0.000 0.966 26 N HN 0.241 nan 8.380 nan 0.000 0.448 27 D N -0.744 119.751 120.400 0.159 0.000 2.269 27 D HA -0.155 4.480 4.640 -0.009 0.000 0.208 27 D C 1.139 177.390 176.300 -0.081 0.000 0.963 27 D CA 0.586 54.579 54.000 -0.012 0.000 0.864 27 D CB -0.720 40.007 40.800 -0.122 0.000 0.936 27 D HN 0.410 nan 8.370 nan 0.000 0.505 28 W N 0.461 121.845 121.300 0.139 0.000 2.735 28 W HA 0.389 5.042 4.660 -0.011 0.000 0.264 28 W C 0.625 177.239 176.519 0.158 0.000 1.233 28 W CA -0.378 57.066 57.345 0.166 0.000 1.408 28 W CB 0.627 30.089 29.460 0.004 0.000 1.038 28 W HN -0.258 nan 8.180 nan 0.000 0.603 29 I N 1.477 122.206 120.570 0.265 0.000 2.328 29 I HA 0.131 4.296 4.170 -0.009 0.000 0.287 29 I C 0.786 176.973 176.117 0.116 0.000 1.012 29 I CA -0.373 60.986 61.300 0.097 0.000 1.195 29 I CB 1.179 39.047 38.000 -0.219 0.000 1.350 29 I HN -0.075 nan 8.210 nan 0.000 0.464 30 I N 4.788 125.398 120.570 0.067 0.000 2.400 30 I HA 0.103 4.268 4.170 -0.009 0.000 0.248 30 I C 1.057 177.225 176.117 0.085 0.000 1.109 30 I CA 0.635 61.962 61.300 0.045 0.000 1.425 30 I CB 0.104 38.050 38.000 -0.089 0.000 1.094 30 I HN 0.638 nan 8.210 nan 0.000 0.425 31 A N 0.727 123.601 122.820 0.089 0.000 2.566 31 A HA 0.627 4.942 4.320 -0.009 0.000 0.297 31 A C -2.693 174.975 177.584 0.140 0.000 1.059 31 A CA -1.035 51.073 52.037 0.118 0.000 0.691 31 A CB 1.031 20.072 19.000 0.068 0.000 1.282 31 A HN -0.183 nan 8.150 nan 0.000 0.401 32 P HA 0.263 nan 4.420 nan 0.000 0.302 32 P C 0.896 178.383 177.300 0.312 0.000 1.307 32 P CA 0.250 63.473 63.100 0.205 0.000 0.754 32 P CB 0.846 32.651 31.700 0.175 0.000 1.298 33 S N -2.274 113.559 115.700 0.223 0.000 2.470 33 S HA 0.318 4.783 4.470 -0.009 0.000 0.225 33 S C 1.001 175.638 174.600 0.062 0.000 1.006 33 S CA 0.649 58.978 58.200 0.216 0.000 0.934 33 S CB -0.802 62.487 63.200 0.147 0.000 0.778 33 S HN 0.830 nan 8.310 nan 0.000 0.517 34 G N -0.150 108.583 108.800 -0.113 0.000 2.488 34 G HA2 0.527 4.482 3.960 -0.009 0.000 0.301 34 G HA3 0.527 4.482 3.960 -0.009 0.000 0.301 34 G C -1.763 172.875 174.900 -0.437 0.000 1.339 34 G CA -0.332 44.352 45.100 -0.693 0.000 0.803 34 G HN 0.821 nan 8.290 nan 0.000 0.482 35 Y N -2.029 117.563 120.300 -1.180 0.000 2.774 35 Y HA 0.672 5.214 4.550 -0.013 0.000 0.346 35 Y C -1.584 173.880 175.900 -0.726 0.000 1.222 35 Y CA -1.673 56.065 58.100 -0.603 0.000 1.088 35 Y CB 0.385 38.717 38.460 -0.213 0.000 1.354 35 Y HN 0.647 nan 8.280 nan 0.000 0.455 36 H N 1.720 120.595 119.070 -0.324 0.000 2.969 36 H HA 0.640 5.185 4.556 -0.019 0.000 0.269 36 H C 0.676 175.684 175.328 -0.533 0.000 1.223 36 H CA 0.411 56.264 56.048 -0.325 0.000 1.400 36 H CB 1.538 31.302 29.762 0.005 0.000 1.500 36 H HN 0.873 nan 8.280 nan 0.000 0.486 37 A N 3.540 125.923 122.820 -0.728 0.000 1.929 37 A HA -0.080 4.235 4.320 -0.009 0.000 0.216 37 A C 0.766 178.379 177.584 0.049 0.000 1.176 37 A CA 0.353 52.141 52.037 -0.414 0.000 0.628 37 A CB -0.068 18.737 19.000 -0.326 0.000 0.816 37 A HN 0.873 nan 8.150 nan 0.000 0.444 38 N N -2.671 116.141 118.700 0.186 0.000 6.190 38 N HA -0.176 4.559 4.740 -0.009 0.000 0.396 38 N C -0.436 175.260 175.510 0.310 0.000 1.008 38 N CA 1.728 54.923 53.050 0.241 0.000 2.116 38 N CB -0.943 37.604 38.487 0.100 0.000 0.691 38 N HN 1.035 nan 8.380 nan 0.000 0.575 39 Y N -3.911 116.419 120.300 0.049 0.000 2.788 39 Y HA 0.727 5.271 4.550 -0.010 0.000 0.335 39 Y C -1.198 174.697 175.900 -0.008 0.000 1.287 39 Y CA -1.269 56.828 58.100 -0.005 0.000 1.068 39 Y CB 0.666 39.074 38.460 -0.086 0.000 1.340 39 Y HN 0.703 nan 8.280 nan 0.000 0.449 40 c N 1.294 119.971 118.600 0.128 0.000 2.411 40 c HA 0.826 5.391 4.570 -0.009 0.000 0.330 40 c C -0.643 173.492 174.090 0.076 0.000 1.224 40 c CA -0.318 56.026 56.329 0.024 0.000 1.770 40 c CB 0.807 43.344 42.510 0.045 0.000 2.297 40 c HN 0.800 nan 8.230 nan 0.000 0.507 41 E N 0.429 120.628 120.200 -0.003 0.000 2.378 41 E HA 0.547 4.892 4.350 -0.009 0.000 0.283 41 E C -0.700 175.898 176.600 -0.003 0.000 0.979 41 E CA -0.064 56.353 56.400 0.028 0.000 0.795 41 E CB 2.111 31.834 29.700 0.037 0.000 1.221 41 E HN 1.282 nan 8.360 nan 0.000 0.428 42 G N 2.349 111.155 108.800 0.011 0.000 2.335 42 G HA2 -0.015 3.939 3.960 -0.009 0.000 0.592 42 G HA3 -0.015 3.939 3.960 -0.009 0.000 0.592 42 G C -1.245 173.659 174.900 0.006 0.000 1.442 42 G CA -0.874 44.227 45.100 0.002 0.000 0.976 42 G HN 0.475 nan 8.290 nan 0.000 0.652 43 E N -1.126 119.076 120.200 0.004 0.000 2.390 43 E HA 0.453 4.797 4.350 -0.009 0.000 0.261 43 E C -0.196 176.407 176.600 0.005 0.000 1.076 43 E CA -0.163 56.240 56.400 0.005 0.000 0.905 43 E CB 1.301 31.003 29.700 0.004 0.000 0.984 43 E HN 0.455 nan 8.360 nan 0.000 0.427 44 c N 3.601 122.205 118.600 0.007 0.000 3.276 44 c HA 0.317 4.881 4.570 -0.009 0.000 0.226 44 c C -1.977 172.115 174.090 0.005 0.000 1.502 44 c CA -1.220 55.112 56.329 0.006 0.000 1.488 44 c CB -1.191 41.325 42.510 0.010 0.000 2.014 44 c HN 0.614 nan 8.230 nan 0.000 0.492 45 P HA 0.350 nan 4.420 nan 0.000 0.280 45 P C 0.370 177.669 177.300 -0.003 0.000 1.272 45 P CA 0.263 63.363 63.100 0.001 0.000 0.819 45 P CB 0.675 32.375 31.700 -0.000 0.000 1.122 58 F N 4.121 124.091 119.950 0.034 0.000 2.091 58 F HA -0.161 4.361 4.527 -0.009 0.000 0.299 58 F C 2.400 178.209 175.800 0.016 0.000 1.103 58 F CA 2.667 60.678 58.000 0.019 0.000 1.228 58 F CB -0.136 38.878 39.000 0.023 0.000 0.984 58 F HN 0.949 nan 8.300 nan 0.000 0.477 59 H N -0.327 118.851 119.070 0.181 0.000 2.321 59 H HA -0.124 4.427 4.556 -0.009 0.000 0.300 59 H C 2.224 177.531 175.328 -0.034 0.000 1.087 59 H CA 1.974 58.072 56.048 0.084 0.000 1.319 59 H CB -0.332 29.479 29.762 0.082 0.000 1.379 59 H HN 0.284 nan 8.280 nan 0.000 0.501 60 S N -0.130 115.628 115.700 0.096 0.000 2.382 60 S HA -0.130 4.335 4.470 -0.009 0.000 0.228 60 S C 2.210 176.739 174.600 -0.119 0.000 1.027 60 S CA 1.474 59.675 58.200 0.003 0.000 0.991 60 S CB -0.477 62.748 63.200 0.042 0.000 0.823 60 S HN 0.506 nan 8.310 nan 0.000 0.469 61 T N 2.490 116.959 114.554 -0.142 0.000 2.653 61 T HA -0.162 4.182 4.350 -0.009 0.000 0.268 61 T C 2.132 176.678 174.700 -0.257 0.000 1.035 61 T CA 1.781 63.754 62.100 -0.212 0.000 1.154 61 T CB -0.787 67.899 68.868 -0.304 0.000 0.862 61 T HN 0.457 nan 8.240 nan 0.000 0.441 62 V N 0.944 120.652 119.914 -0.344 0.000 2.548 62 V HA -0.059 4.056 4.120 -0.009 0.000 0.249 62 V C 2.211 178.213 176.094 -0.152 0.000 1.055 62 V CA 1.165 63.297 62.300 -0.280 0.000 1.065 62 V CB -0.805 30.859 31.823 -0.266 0.000 0.681 62 V HN 0.366 nan 8.190 nan 0.000 0.462 63 I N 1.752 122.139 120.570 -0.306 0.000 2.208 63 I HA -0.191 3.974 4.170 -0.009 0.000 0.245 63 I C 2.573 178.584 176.117 -0.176 0.000 1.097 63 I CA 2.345 63.397 61.300 -0.414 0.000 1.363 63 I CB -1.881 35.845 38.000 -0.457 0.000 1.051 63 I HN 0.476 nan 8.210 nan 0.000 0.413 64 N N 0.677 119.303 118.700 -0.123 0.000 2.149 64 N HA -0.262 4.473 4.740 -0.009 0.000 0.188 64 N C 1.968 177.447 175.510 -0.052 0.000 1.019 64 N CA 1.700 54.710 53.050 -0.066 0.000 0.857 64 N CB -0.367 38.078 38.487 -0.070 0.000 0.997 64 N HN 0.482 nan 8.380 nan 0.000 0.426 65 H N -1.214 117.748 119.070 -0.179 0.000 2.289 65 H HA -0.152 4.398 4.556 -0.009 0.000 0.296 65 H C 1.582 176.779 175.328 -0.219 0.000 1.091 65 H CA 2.311 58.205 56.048 -0.258 0.000 1.274 65 H CB -0.422 29.080 29.762 -0.435 0.000 1.364 65 H HN 0.351 nan 8.280 nan 0.000 0.490 66 Y N 0.082 120.411 120.300 0.047 0.000 2.242 66 Y HA -0.126 4.419 4.550 -0.009 0.000 0.291 66 Y C 3.012 178.969 175.900 0.096 0.000 1.137 66 Y CA 1.289 59.429 58.100 0.067 0.000 1.181 66 Y CB -0.176 38.451 38.460 0.277 0.000 0.989 66 Y HN 0.169 nan 8.280 nan 0.000 0.527 67 R N -0.071 120.579 120.500 0.250 0.000 2.096 67 R HA -0.219 4.116 4.340 -0.009 0.000 0.240 67 R C 1.849 178.200 176.300 0.084 0.000 1.139 67 R CA 1.869 58.080 56.100 0.185 0.000 0.952 67 R CB -0.194 30.178 30.300 0.120 0.000 0.854 67 R HN 0.207 nan 8.270 nan 0.000 0.436 68 M N 0.865 120.458 119.600 -0.012 0.000 2.213 68 M HA -0.046 4.429 4.480 -0.009 0.000 0.263 68 M C 0.803 177.069 176.300 -0.057 0.000 1.062 68 M CA 1.232 56.495 55.300 -0.060 0.000 1.105 68 M CB -0.704 31.820 32.600 -0.127 0.000 1.385 68 M HN 0.068 nan 8.290 nan 0.000 0.417 69 R N -0.634 119.826 120.500 -0.066 0.000 2.726 69 R HA 0.300 4.635 4.340 -0.009 0.000 0.272 69 R C 1.001 177.407 176.300 0.176 0.000 1.097 69 R CA 0.269 56.405 56.100 0.059 0.000 1.198 69 R CB -0.169 30.190 30.300 0.099 0.000 1.114 69 R HN 0.233 nan 8.270 nan 0.000 0.550 70 G N 1.034 109.946 108.800 0.186 0.000 3.452 70 G HA2 -0.018 3.937 3.960 -0.009 0.000 0.258 70 G HA3 -0.018 3.937 3.960 -0.009 0.000 0.258 70 G C -0.388 174.562 174.900 0.084 0.000 1.305 70 G CA -0.101 45.060 45.100 0.103 0.000 1.514 70 G HN 0.437 nan 8.290 nan 0.000 0.593 71 H N -0.049 119.066 119.070 0.074 0.000 2.723 71 H HA 0.254 4.805 4.556 -0.009 0.000 0.294 71 H C 1.392 176.710 175.328 -0.017 0.000 1.079 71 H CA -0.080 56.005 56.048 0.060 0.000 1.411 71 H CB 1.807 31.666 29.762 0.161 0.000 1.439 71 H HN 0.153 nan 8.280 nan 0.000 0.474 72 S N 3.653 119.326 115.700 -0.045 0.000 2.584 72 S HA -0.053 4.411 4.470 -0.009 0.000 0.240 72 S C -0.687 173.833 174.600 -0.133 0.000 0.975 72 S CA 0.290 58.447 58.200 -0.072 0.000 0.949 72 S CB -0.301 62.846 63.200 -0.088 0.000 0.761 72 S HN 0.617 nan 8.310 nan 0.000 0.536 73 P HA 0.122 nan 4.420 nan 0.000 0.215 73 P C 0.531 177.527 177.300 -0.508 0.000 1.160 73 P CA 0.931 63.693 63.100 -0.563 0.000 0.869 73 P CB -0.050 31.009 31.700 -1.067 0.000 0.782 74 F N -1.616 118.369 119.950 0.059 0.000 2.682 74 F HA 0.437 4.959 4.527 -0.008 0.000 0.308 74 F C 2.135 177.973 175.800 0.064 0.000 1.093 74 F CA -0.174 57.862 58.000 0.060 0.000 1.244 74 F CB -0.402 38.644 39.000 0.076 0.000 1.052 74 F HN -0.160 nan 8.300 nan 0.000 0.573 75 A N 0.948 123.871 122.820 0.172 0.000 1.908 75 A HA -0.221 4.094 4.320 -0.009 0.000 0.218 75 A C 1.780 179.419 177.584 0.093 0.000 1.181 75 A CA 1.882 53.993 52.037 0.123 0.000 0.627 75 A CB -0.710 18.335 19.000 0.076 0.000 0.818 75 A HN 0.473 nan 8.150 nan 0.000 0.445 76 N N -0.990 117.756 118.700 0.075 0.000 2.270 76 N HA 0.188 4.922 4.740 -0.009 0.000 0.198 76 N C -0.144 175.411 175.510 0.074 0.000 1.117 76 N CA -0.227 52.858 53.050 0.059 0.000 0.845 76 N CB 0.228 38.736 38.487 0.034 0.000 0.980 76 N HN 0.439 nan 8.380 nan 0.000 0.486 77 L N 2.255 123.548 121.223 0.116 0.000 2.325 77 L HA 0.161 4.496 4.340 -0.009 0.000 0.284 77 L C -0.160 176.766 176.870 0.094 0.000 1.089 77 L CA -0.257 54.659 54.840 0.128 0.000 0.836 77 L CB 0.267 42.459 42.059 0.222 0.000 1.184 77 L HN -0.161 nan 8.230 nan 0.000 0.444 78 K N 3.344 123.785 120.400 0.068 0.000 2.249 78 K HA 0.140 4.454 4.320 -0.009 0.000 0.280 78 K C -0.167 176.459 176.600 0.045 0.000 1.033 78 K CA -0.195 56.121 56.287 0.049 0.000 0.946 78 K CB 1.506 34.029 32.500 0.038 0.000 1.005 78 K HN 0.582 nan 8.250 nan 0.000 0.469 79 S N 2.261 117.982 115.700 0.035 0.000 2.513 79 S HA 0.267 4.732 4.470 -0.009 0.000 0.276 79 S C -0.382 174.233 174.600 0.025 0.000 1.254 79 S CA -0.716 57.500 58.200 0.028 0.000 1.053 79 S CB 0.173 63.384 63.200 0.019 0.000 0.958 79 S HN 0.563 nan 8.310 nan 0.000 0.491 80 C N 3.336 122.652 119.300 0.026 0.000 2.667 80 C HA 0.576 5.031 4.460 -0.009 0.000 0.323 80 C C 0.369 175.373 174.990 0.024 0.000 1.214 80 C CA -1.121 57.911 59.018 0.025 0.000 1.721 80 C CB 0.772 28.528 27.740 0.027 0.000 2.275 80 C HN 0.954 nan 8.230 nan 0.000 0.491 81 c N 3.974 122.588 118.600 0.023 0.000 2.442 81 c HA 0.689 5.254 4.570 -0.009 0.000 0.362 81 c C 0.157 174.265 174.090 0.030 0.000 1.242 81 c CA 0.132 56.474 56.329 0.023 0.000 1.741 81 c CB -2.206 40.316 42.510 0.020 0.000 2.378 81 c HN 0.790 nan 8.230 nan 0.000 0.549 82 V N 4.228 124.159 119.914 0.029 0.000 3.159 82 V HA 0.753 4.868 4.120 -0.009 0.000 0.308 82 V C -2.929 173.185 176.094 0.034 0.000 1.190 82 V CA -2.454 59.867 62.300 0.035 0.000 1.037 82 V CB 1.608 33.450 31.823 0.032 0.000 1.060 82 V HN 0.569 nan 8.190 nan 0.000 0.437 83 P HA 0.298 nan 4.420 nan 0.000 0.268 83 P C 0.524 177.844 177.300 0.034 0.000 1.205 83 P CA 0.435 63.560 63.100 0.041 0.000 0.771 83 P CB 0.760 32.492 31.700 0.053 0.000 0.858 84 T N -0.963 113.609 114.554 0.031 0.000 2.975 84 T HA 0.250 4.595 4.350 -0.009 0.000 0.261 84 T C 0.254 174.971 174.700 0.029 0.000 0.984 84 T CA -0.024 62.093 62.100 0.028 0.000 0.911 84 T CB 0.232 69.116 68.868 0.026 0.000 1.127 84 T HN 0.306 nan 8.240 nan 0.000 0.514 85 K N 0.537 120.957 120.400 0.033 0.000 2.525 85 K HA 0.679 4.993 4.320 -0.009 0.000 0.254 85 K C -2.215 174.412 176.600 0.046 0.000 0.934 85 K CA -0.909 55.399 56.287 0.035 0.000 0.802 85 K CB 1.759 34.278 32.500 0.032 0.000 1.295 85 K HN 0.070 nan 8.250 nan 0.000 0.433 86 L N 2.645 123.898 121.223 0.050 0.000 2.388 86 L HA 0.607 4.941 4.340 -0.009 0.000 0.264 86 L C -0.469 176.440 176.870 0.065 0.000 0.998 86 L CA -0.675 54.205 54.840 0.066 0.000 0.817 86 L CB 2.012 44.112 42.059 0.069 0.000 1.338 86 L HN 0.570 nan 8.230 nan 0.000 0.414 87 R N 2.782 123.331 120.500 0.082 0.000 2.732 87 R HA 0.644 4.979 4.340 -0.009 0.000 0.278 87 R C -2.683 173.665 176.300 0.079 0.000 0.976 87 R CA -1.774 54.371 56.100 0.075 0.000 0.963 87 R CB 2.250 32.598 30.300 0.079 0.000 1.150 87 R HN 0.305 nan 8.270 nan 0.000 0.478 88 P HA 0.247 nan 4.420 nan 0.000 0.278 88 P C -1.065 176.261 177.300 0.044 0.000 1.266 88 P CA -0.442 62.684 63.100 0.044 0.000 0.807 88 P CB 1.198 32.918 31.700 0.033 0.000 1.094 89 M N 0.088 119.698 119.600 0.016 0.000 2.421 89 M HA 0.237 4.712 4.480 -0.009 0.000 0.287 89 M C -0.623 175.680 176.300 0.004 0.000 1.183 89 M CA -0.678 54.628 55.300 0.010 0.000 0.916 89 M CB 2.372 34.955 32.600 -0.029 0.000 1.701 89 M HN 0.236 nan 8.290 nan 0.000 0.470 90 S N 3.921 119.635 115.700 0.023 0.000 2.531 90 S HA 0.517 4.982 4.470 -0.009 0.000 0.279 90 S C -0.648 173.975 174.600 0.038 0.000 1.305 90 S CA -0.264 57.956 58.200 0.032 0.000 1.058 90 S CB 0.241 63.461 63.200 0.033 0.000 0.899 90 S HN 0.711 nan 8.310 nan 0.000 0.493 91 M N 5.661 125.301 119.600 0.067 0.000 2.457 91 M HA 0.569 5.043 4.480 -0.009 0.000 0.300 91 M C -2.145 174.247 176.300 0.154 0.000 1.141 91 M CA -0.679 54.683 55.300 0.104 0.000 0.901 91 M CB 1.435 34.082 32.600 0.079 0.000 1.687 91 M HN 0.567 nan 8.290 nan 0.000 0.449 92 L N 5.567 126.856 121.223 0.109 0.000 2.333 92 L HA 0.666 5.000 4.340 -0.009 0.000 0.280 92 L C -1.511 175.375 176.870 0.027 0.000 1.004 92 L CA -0.687 54.145 54.840 -0.013 0.000 0.820 92 L CB 1.516 43.536 42.059 -0.066 0.000 1.247 92 L HN 0.806 nan 8.230 nan 0.000 0.416 93 Y N 0.940 121.152 120.300 -0.147 0.000 2.638 93 Y HA 0.549 5.093 4.550 -0.010 0.000 0.335 93 Y C -1.462 174.362 175.900 -0.128 0.000 1.155 93 Y CA -1.570 56.461 58.100 -0.116 0.000 1.046 93 Y CB 0.804 39.245 38.460 -0.031 0.000 1.303 93 Y HN 0.238 nan 8.280 nan 0.000 0.460 94 Y N 2.144 122.608 120.300 0.274 0.000 2.309 94 Y HA 0.294 4.839 4.550 -0.008 0.000 0.327 94 Y C 0.296 176.441 175.900 0.409 0.000 1.172 94 Y CA -0.167 58.059 58.100 0.210 0.000 1.280 94 Y CB 0.829 39.353 38.460 0.106 0.000 1.234 94 Y HN 0.721 nan 8.280 nan 0.000 0.512 95 D N -0.044 120.588 120.400 0.387 0.000 2.387 95 D HA 0.070 4.705 4.640 -0.009 0.000 0.255 95 D C 0.051 176.564 176.300 0.354 0.000 1.081 95 D CA -0.655 53.542 54.000 0.330 0.000 0.994 95 D CB 0.664 41.558 40.800 0.157 0.000 1.127 95 D HN 0.435 nan 8.370 nan 0.000 0.513 96 D N -0.225 120.311 120.400 0.227 0.000 2.393 96 D HA -0.009 4.626 4.640 -0.009 0.000 0.220 96 D C 1.364 177.765 176.300 0.167 0.000 0.974 96 D CA 1.074 55.192 54.000 0.197 0.000 0.931 96 D CB -0.217 40.628 40.800 0.075 0.000 0.889 96 D HN 0.657 nan 8.370 nan 0.000 0.512 97 G N 0.251 109.138 108.800 0.146 0.000 3.575 97 G HA2 0.031 3.986 3.960 -0.009 0.000 0.273 97 G HA3 0.031 3.986 3.960 -0.009 0.000 0.273 97 G C 0.078 175.034 174.900 0.094 0.000 1.053 97 G CA -0.335 44.822 45.100 0.095 0.000 0.803 97 G HN 0.248 nan 8.290 nan 0.000 0.528 98 Q N -0.408 119.480 119.800 0.146 0.000 2.443 98 Q HA -0.243 4.091 4.340 -0.009 0.000 0.337 98 Q C -1.208 174.907 176.000 0.192 0.000 1.401 98 Q CA 0.943 56.833 55.803 0.144 0.000 0.943 98 Q CB -2.755 25.944 28.738 -0.065 0.000 1.177 98 Q HN 0.561 nan 8.270 nan 0.000 0.394 99 N N 0.699 119.505 118.700 0.177 0.000 2.399 99 N HA 0.572 5.306 4.740 -0.009 0.000 0.295 99 N C -0.419 175.100 175.510 0.015 0.000 1.048 99 N CA -0.768 52.337 53.050 0.090 0.000 0.886 99 N CB 1.090 39.592 38.487 0.025 0.000 1.185 99 N HN 0.286 nan 8.380 nan 0.000 0.487 100 I N 3.322 123.839 120.570 -0.088 0.000 2.505 100 I HA 0.093 4.257 4.170 -0.009 0.000 0.287 100 I C -0.349 175.591 176.117 -0.294 0.000 1.104 100 I CA 0.010 61.132 61.300 -0.297 0.000 1.387 100 I CB 0.133 37.950 38.000 -0.304 0.000 1.404 100 I HN 0.300 nan 8.210 nan 0.000 0.528 101 I N 6.986 127.265 120.570 -0.486 0.000 2.377 101 I HA 0.307 4.472 4.170 -0.009 0.000 0.293 101 I C 0.084 175.882 176.117 -0.532 0.000 0.987 101 I CA -0.818 60.152 61.300 -0.549 0.000 1.185 101 I CB 1.449 38.944 38.000 -0.841 0.000 1.341 101 I HN 0.527 nan 8.210 nan 0.000 0.455 102 K N 6.617 126.852 120.400 -0.274 0.000 2.235 102 K HA 0.581 4.896 4.320 -0.009 0.000 0.266 102 K C -0.865 175.698 176.600 -0.062 0.000 0.980 102 K CA -0.565 55.637 56.287 -0.142 0.000 0.849 102 K CB 1.415 33.862 32.500 -0.088 0.000 1.098 102 K HN 0.674 nan 8.250 nan 0.000 0.445 103 K N 3.535 123.955 120.400 0.035 0.000 2.557 103 K HA 0.158 4.472 4.320 -0.009 0.000 0.261 103 K C -1.691 174.963 176.600 0.091 0.000 0.932 103 K CA -0.736 55.601 56.287 0.084 0.000 0.829 103 K CB 1.447 34.048 32.500 0.169 0.000 1.358 103 K HN 0.630 nan 8.250 nan 0.000 0.430 104 D N 3.195 123.627 120.400 0.054 0.000 2.371 104 D HA 0.177 4.812 4.640 -0.009 0.000 0.256 104 D C -0.173 176.147 176.300 0.032 0.000 1.193 104 D CA 0.137 54.160 54.000 0.038 0.000 0.881 104 D CB 0.508 41.325 40.800 0.027 0.000 1.143 104 D HN 0.245 nan 8.370 nan 0.000 0.473 105 I N 3.305 123.881 120.570 0.011 0.000 2.336 105 I HA 0.155 4.320 4.170 -0.009 0.000 0.292 105 I C 0.482 176.594 176.117 -0.008 0.000 0.991 105 I CA -0.834 60.454 61.300 -0.019 0.000 1.227 105 I CB 1.096 39.052 38.000 -0.074 0.000 1.366 105 I HN 0.196 nan 8.210 nan 0.000 0.466 106 Q N 4.638 124.438 119.800 -0.001 0.000 2.312 106 Q HA 0.254 4.589 4.340 -0.009 0.000 0.236 106 Q C 0.180 176.195 176.000 0.026 0.000 0.965 106 Q CA -0.286 55.526 55.803 0.015 0.000 0.894 106 Q CB 0.633 29.378 28.738 0.012 0.000 1.225 106 Q HN 0.461 nan 8.270 nan 0.000 0.478 107 N N 0.344 119.072 118.700 0.046 0.000 2.740 107 N HA -0.199 4.535 4.740 -0.009 0.000 0.248 107 N C 0.191 175.760 175.510 0.097 0.000 1.062 107 N CA 0.665 53.754 53.050 0.065 0.000 0.704 107 N CB -0.728 37.787 38.487 0.047 0.000 0.968 107 N HN 0.619 nan 8.380 nan 0.000 0.547 108 M N -0.611 119.060 119.600 0.118 0.000 2.552 108 M HA 0.189 4.664 4.480 -0.009 0.000 0.264 108 M C 0.472 177.000 176.300 0.380 0.000 1.159 108 M CA 0.871 56.287 55.300 0.194 0.000 1.176 108 M CB 0.488 33.115 32.600 0.045 0.000 1.327 108 M HN 0.084 nan 8.290 nan 0.000 0.481 109 I N 0.678 121.418 120.570 0.284 0.000 2.418 109 I HA 0.223 4.388 4.170 -0.009 0.000 0.287 109 I C -0.625 175.593 176.117 0.168 0.000 1.008 109 I CA -0.872 60.596 61.300 0.279 0.000 1.104 109 I CB 2.167 40.324 38.000 0.263 0.000 1.264 109 I HN -0.294 nan 8.210 nan 0.000 0.438 110 V N 5.976 125.976 119.914 0.144 0.000 2.421 110 V HA -0.005 4.110 4.120 -0.009 0.000 0.271 110 V C 1.003 177.143 176.094 0.077 0.000 1.031 110 V CA 0.413 62.775 62.300 0.103 0.000 1.032 110 V CB 0.907 32.790 31.823 0.101 0.000 1.009 110 V HN 0.815 nan 8.190 nan 0.000 0.477 111 E N 4.107 124.344 120.200 0.063 0.000 2.290 111 E HA 0.140 4.485 4.350 -0.009 0.000 0.197 111 E C 0.523 177.139 176.600 0.027 0.000 0.948 111 E CA 0.501 56.928 56.400 0.046 0.000 0.895 111 E CB 0.563 30.292 29.700 0.049 0.000 0.865 111 E HN 0.787 nan 8.360 nan 0.000 0.486 112 E N -1.251 118.965 120.200 0.027 0.000 2.372 112 E HA 0.424 4.769 4.350 -0.009 0.000 0.279 112 E C -1.753 174.857 176.600 0.016 0.000 0.946 112 E CA -0.734 55.675 56.400 0.016 0.000 0.769 112 E CB 1.659 31.369 29.700 0.016 0.000 1.230 112 E HN 0.097 nan 8.360 nan 0.000 0.442 113 c N 2.012 120.616 118.600 0.006 0.000 2.493 113 c HA 1.025 5.589 4.570 -0.009 0.000 0.326 113 c C 0.412 174.507 174.090 0.008 0.000 1.200 113 c CA -0.302 56.032 56.329 0.008 0.000 1.739 113 c CB 0.868 43.374 42.510 -0.006 0.000 2.300 113 c HN 0.764 nan 8.230 nan 0.000 0.500 114 G N 0.187 108.995 108.800 0.013 0.000 2.684 114 G HA2 0.598 4.553 3.960 -0.009 0.000 0.290 114 G HA3 0.598 4.553 3.960 -0.009 0.000 0.290 114 G C -1.437 173.472 174.900 0.015 0.000 1.425 114 G CA -0.291 44.817 45.100 0.014 0.000 0.822 114 G HN 0.820 nan 8.290 nan 0.000 0.482 115 c N 0.987 119.595 118.600 0.013 0.000 2.463 115 c HA 0.701 5.265 4.570 -0.009 0.000 0.380 115 c C 1.451 175.553 174.090 0.020 0.000 1.264 115 c CA -0.318 56.020 56.329 0.014 0.000 2.161 115 c CB 0.328 42.843 42.510 0.008 0.000 2.515 115 c HN 0.918 nan 8.230 nan 0.000 0.565 116 S N 0.000 115.714 115.700 0.024 0.000 2.498 116 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 116 S CA 0.000 58.219 58.200 0.032 0.000 1.107 116 S CB 0.000 63.221 63.200 0.034 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517