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 1i22_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSKLLDDNIA DDVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.594 176.600 -0.009 0.000 0.988 1 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 1 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 2 V N 3.977 123.863 119.914 -0.046 0.000 2.378 2 V HA 0.460 4.581 4.120 0.002 0.000 0.288 2 V C -0.455 175.641 176.094 0.004 0.000 1.016 2 V CA -0.640 61.692 62.300 0.053 0.000 0.840 2 V CB 0.773 32.625 31.823 0.048 0.000 0.994 2 V HN 0.590 nan 8.190 nan 0.000 0.431 3 F N 2.482 122.441 119.950 0.013 0.000 2.382 3 F HA 0.346 4.874 4.527 0.002 0.000 0.331 3 F C 1.179 176.944 175.800 -0.058 0.000 1.121 3 F CA -0.075 57.890 58.000 -0.058 0.000 1.183 3 F CB 0.782 39.684 39.000 -0.162 0.000 1.207 3 F HN 0.426 nan 8.300 nan 0.000 0.555 4 E N 1.743 121.986 120.200 0.072 0.000 2.319 4 E HA 0.133 4.484 4.350 0.002 0.000 0.268 4 E C 1.002 177.570 176.600 -0.053 0.000 1.050 4 E CA -0.365 56.056 56.400 0.034 0.000 0.878 4 E CB 1.068 30.773 29.700 0.009 0.000 1.066 4 E HN 0.601 nan 8.360 nan 0.000 0.406 5 R N 1.454 121.893 120.500 -0.101 0.000 2.143 5 R HA -0.225 4.116 4.340 0.002 0.000 0.239 5 R C 1.988 178.196 176.300 -0.154 0.000 1.126 5 R CA 2.475 58.440 56.100 -0.225 0.000 0.927 5 R CB -0.452 29.836 30.300 -0.019 0.000 0.860 5 R HN 0.598 nan 8.270 nan 0.000 0.433 6 c N 0.557 119.125 118.600 -0.053 0.000 2.422 6 c HA -0.063 4.508 4.570 0.002 0.000 0.279 6 c C 2.603 176.681 174.090 -0.019 0.000 1.305 6 c CA 0.946 57.258 56.329 -0.028 0.000 1.757 6 c CB -0.925 41.582 42.510 -0.005 0.000 1.962 6 c HN 0.680 nan 8.230 nan 0.000 0.499 7 E N 0.865 121.070 120.200 0.009 0.000 2.051 7 E HA -0.250 4.101 4.350 0.002 0.000 0.192 7 E C 2.087 178.743 176.600 0.094 0.000 0.991 7 E CA 1.364 57.808 56.400 0.074 0.000 0.799 7 E CB -0.354 29.409 29.700 0.105 0.000 0.748 7 E HN 0.475 nan 8.360 nan 0.000 0.449 8 L N 1.495 122.735 121.223 0.028 0.000 1.989 8 L HA -0.120 4.221 4.340 0.002 0.000 0.211 8 L C 2.495 179.230 176.870 -0.225 0.000 1.071 8 L CA 2.470 57.130 54.840 -0.299 0.000 0.749 8 L CB -1.152 40.567 42.059 -0.566 0.000 0.890 8 L HN 0.237 nan 8.230 nan 0.000 0.431 9 A N -0.344 122.386 122.820 -0.150 0.000 1.892 9 A HA -0.289 4.032 4.320 0.002 0.000 0.218 9 A C 2.471 180.024 177.584 -0.052 0.000 1.188 9 A CA 2.236 54.228 52.037 -0.075 0.000 0.631 9 A CB -0.674 18.310 19.000 -0.028 0.000 0.822 9 A HN 0.540 nan 8.150 nan 0.000 0.447 10 R N -1.278 119.201 120.500 -0.035 0.000 2.096 10 R HA -0.089 4.252 4.340 0.002 0.000 0.235 10 R C 2.298 178.579 176.300 -0.031 0.000 1.127 10 R CA 1.817 57.906 56.100 -0.019 0.000 0.968 10 R CB -0.605 29.695 30.300 -0.001 0.000 0.861 10 R HN 0.589 nan 8.270 nan 0.000 0.440 11 T N 1.356 115.884 114.554 -0.045 0.000 2.777 11 T HA -0.037 4.314 4.350 0.002 0.000 0.266 11 T C 1.826 176.462 174.700 -0.106 0.000 1.040 11 T CA 0.864 62.929 62.100 -0.058 0.000 1.141 11 T CB -0.048 68.787 68.868 -0.054 0.000 0.868 11 T HN 0.131 nan 8.240 nan 0.000 0.444 12 L N 0.584 121.720 121.223 -0.144 0.000 2.093 12 L HA -0.042 4.299 4.340 0.002 0.000 0.208 12 L C 2.627 179.419 176.870 -0.129 0.000 1.085 12 L CA 1.088 55.827 54.840 -0.169 0.000 0.755 12 L CB -0.452 41.507 42.059 -0.166 0.000 0.904 12 L HN 0.190 nan 8.230 nan 0.000 0.435 13 K N 0.990 121.346 120.400 -0.074 0.000 2.057 13 K HA -0.209 4.112 4.320 0.002 0.000 0.207 13 K C 2.258 178.831 176.600 -0.045 0.000 1.049 13 K CA 1.365 57.629 56.287 -0.039 0.000 0.931 13 K CB -0.202 32.288 32.500 -0.016 0.000 0.714 13 K HN 0.070 nan 8.250 nan 0.000 0.440 14 R N 0.411 120.882 120.500 -0.048 0.000 2.120 14 R HA -0.060 4.281 4.340 0.002 0.000 0.234 14 R C 1.431 177.696 176.300 -0.058 0.000 1.123 14 R CA 1.445 57.520 56.100 -0.041 0.000 0.975 14 R CB -0.279 30.003 30.300 -0.030 0.000 0.866 14 R HN 0.272 nan 8.270 nan 0.000 0.446 15 L N 0.403 121.570 121.223 -0.093 0.000 2.627 15 L HA 0.224 4.565 4.340 0.002 0.000 0.233 15 L C 0.941 177.721 176.870 -0.151 0.000 1.144 15 L CA 0.467 55.232 54.840 -0.126 0.000 0.892 15 L CB 0.101 42.068 42.059 -0.154 0.000 1.039 15 L HN 0.551 nan 8.230 nan 0.000 0.442 16 G N -0.357 108.380 108.800 -0.105 0.000 2.160 16 G HA2 -0.271 3.690 3.960 0.002 0.000 0.244 16 G HA3 -0.271 3.690 3.960 0.002 0.000 0.244 16 G C 0.750 175.592 174.900 -0.097 0.000 1.022 16 G CA 0.237 45.293 45.100 -0.074 0.000 0.741 16 G HN 0.170 nan 8.290 nan 0.000 0.508 17 M N -0.011 119.491 119.600 -0.163 0.000 2.486 17 M HA 0.150 4.631 4.480 0.002 0.000 0.264 17 M C 0.914 177.286 176.300 0.120 0.000 1.125 17 M CA 0.215 55.376 55.300 -0.232 0.000 1.144 17 M CB -0.493 31.738 32.600 -0.615 0.000 1.353 17 M HN 0.260 nan 8.290 nan 0.000 0.466 18 D N 1.339 121.802 120.400 0.107 0.000 2.356 18 D HA 0.275 4.916 4.640 0.002 0.000 0.272 18 D C 1.215 177.623 176.300 0.180 0.000 1.337 18 D CA 1.437 55.540 54.000 0.173 0.000 0.970 18 D CB 0.041 40.902 40.800 0.101 0.000 1.092 18 D HN 0.586 nan 8.370 nan 0.000 0.516 19 G N 3.655 112.586 108.800 0.219 0.000 2.175 19 G HA2 -0.330 3.631 3.960 0.002 0.000 0.244 19 G HA3 -0.330 3.631 3.960 0.002 0.000 0.244 19 G C 0.305 175.305 174.900 0.166 0.000 0.982 19 G CA 0.094 45.281 45.100 0.146 0.000 0.641 19 G HN 0.588 nan 8.290 nan 0.000 0.527 20 Y N 2.803 123.205 120.300 0.169 0.000 2.745 20 Y HA 0.333 4.884 4.550 0.002 0.000 0.335 20 Y C 1.488 177.458 175.900 0.117 0.000 1.212 20 Y CA 0.745 58.929 58.100 0.139 0.000 1.535 20 Y CB 0.304 38.857 38.460 0.155 0.000 1.220 20 Y HN 0.338 nan 8.280 nan 0.000 0.531 21 R N 3.856 124.101 120.500 -0.424 0.000 3.770 21 R HA -0.200 4.141 4.340 0.002 0.000 0.305 21 R C 0.994 177.212 176.300 -0.138 0.000 1.184 21 R CA 0.990 56.903 56.100 -0.311 0.000 0.823 21 R CB -2.134 27.998 30.300 -0.281 0.000 1.285 21 R HN 1.483 nan 8.270 nan 0.000 0.499 22 G N -0.567 108.183 108.800 -0.085 0.000 2.176 22 G HA2 -0.310 3.651 3.960 0.002 0.000 0.253 22 G HA3 -0.310 3.651 3.960 0.002 0.000 0.253 22 G C 0.218 175.082 174.900 -0.059 0.000 0.979 22 G CA 0.195 45.261 45.100 -0.057 0.000 0.641 22 G HN 0.358 nan 8.290 nan 0.000 0.530 23 I N 2.867 123.402 120.570 -0.059 0.000 2.304 23 I HA 0.403 4.574 4.170 0.002 0.000 0.291 23 I C 1.123 177.210 176.117 -0.049 0.000 1.018 23 I CA -0.302 60.878 61.300 -0.201 0.000 1.260 23 I CB 1.397 39.057 38.000 -0.566 0.000 1.390 23 I HN 0.304 nan 8.210 nan 0.000 0.475 24 S N 5.419 121.093 115.700 -0.042 0.000 2.593 24 S HA 0.143 4.614 4.470 0.002 0.000 0.269 24 S C 0.945 175.631 174.600 0.142 0.000 1.334 24 S CA -0.747 57.496 58.200 0.071 0.000 1.015 24 S CB 1.431 64.670 63.200 0.066 0.000 0.912 24 S HN 0.620 nan 8.310 nan 0.000 0.541 25 L N 1.914 123.266 121.223 0.216 0.000 2.042 25 L HA -0.027 4.314 4.340 0.002 0.000 0.210 25 L C 2.595 179.593 176.870 0.213 0.000 1.076 25 L CA 2.459 57.459 54.840 0.266 0.000 0.749 25 L CB -1.545 40.612 42.059 0.164 0.000 0.893 25 L HN 0.946 nan 8.230 nan 0.000 0.432 26 A N -0.596 122.320 122.820 0.160 0.000 1.940 26 A HA -0.247 4.074 4.320 0.002 0.000 0.219 26 A C 2.169 179.829 177.584 0.127 0.000 1.176 26 A CA 1.932 54.072 52.037 0.173 0.000 0.631 26 A CB -0.828 18.287 19.000 0.192 0.000 0.814 26 A HN 0.650 nan 8.150 nan 0.000 0.446 27 N N -1.052 117.705 118.700 0.096 0.000 2.084 27 N HA -0.194 4.547 4.740 0.002 0.000 0.190 27 N C 1.652 177.163 175.510 0.002 0.000 1.030 27 N CA 1.602 54.706 53.050 0.090 0.000 0.849 27 N CB -0.394 38.078 38.487 -0.025 0.000 1.012 27 N HN 0.779 nan 8.380 nan 0.000 0.423 28 W N 1.109 122.395 121.300 -0.024 0.000 2.388 28 W HA 0.019 4.680 4.660 0.002 0.000 0.294 28 W C 2.456 178.964 176.519 -0.017 0.000 1.212 28 W CA 0.204 57.493 57.345 -0.093 0.000 1.271 28 W CB -0.074 29.324 29.460 -0.104 0.000 1.126 28 W HN 0.025 nan 8.180 nan 0.000 0.535 29 M N -1.071 118.656 119.600 0.212 0.000 2.132 29 M HA -0.173 4.308 4.480 0.002 0.000 0.263 29 M C 2.206 178.469 176.300 -0.062 0.000 1.065 29 M CA 1.137 56.507 55.300 0.116 0.000 1.122 29 M CB -1.883 30.795 32.600 0.131 0.000 1.365 29 M HN 0.169 nan 8.290 nan 0.000 0.411 30 c N 0.913 119.317 118.600 -0.328 0.000 2.425 30 c HA -0.150 4.421 4.570 0.002 0.000 0.277 30 c C 2.844 176.888 174.090 -0.078 0.000 1.280 30 c CA 0.871 56.812 56.329 -0.646 0.000 1.744 30 c CB -1.266 40.972 42.510 -0.454 0.000 1.989 30 c HN 0.561 nan 8.230 nan 0.000 0.491 31 L N 1.832 123.122 121.223 0.112 0.000 2.046 31 L HA 0.070 4.411 4.340 0.002 0.000 0.208 31 L C 2.615 179.523 176.870 0.064 0.000 1.077 31 L CA 2.543 57.470 54.840 0.144 0.000 0.747 31 L CB -0.761 41.275 42.059 -0.039 0.000 0.896 31 L HN 0.308 nan 8.230 nan 0.000 0.432 32 A N -0.018 122.859 122.820 0.094 0.000 1.898 32 A HA -0.246 4.075 4.320 0.002 0.000 0.216 32 A C 2.339 179.851 177.584 -0.119 0.000 1.181 32 A CA 1.923 53.991 52.037 0.052 0.000 0.620 32 A CB -0.683 18.389 19.000 0.121 0.000 0.819 32 A HN 0.536 nan 8.150 nan 0.000 0.442 33 K N -0.823 119.420 120.400 -0.262 0.000 2.044 33 K HA -0.206 4.115 4.320 0.002 0.000 0.210 33 K C 1.593 177.686 176.600 -0.845 0.000 1.049 33 K CA 2.147 57.896 56.287 -0.896 0.000 0.927 33 K CB -0.573 31.395 32.500 -0.886 0.000 0.713 33 K HN 0.643 nan 8.250 nan 0.000 0.443 34 W N 0.792 122.037 121.300 -0.092 0.000 2.584 34 W HA 0.074 4.735 4.660 0.001 0.000 0.264 34 W C 2.064 178.576 176.519 -0.012 0.000 1.264 34 W CA -0.016 57.305 57.345 -0.041 0.000 1.306 34 W CB 0.271 29.725 29.460 -0.010 0.000 1.110 34 W HN 0.123 nan 8.180 nan 0.000 0.606 35 E N -0.295 119.973 120.200 0.114 0.000 2.075 35 E HA -0.078 4.273 4.350 0.002 0.000 0.190 35 E C 2.034 178.669 176.600 0.057 0.000 0.969 35 E CA 1.698 58.173 56.400 0.125 0.000 0.815 35 E CB -0.409 29.355 29.700 0.107 0.000 0.776 35 E HN 0.249 nan 8.360 nan 0.000 0.457 36 S N -1.846 113.838 115.700 -0.026 0.000 2.733 36 S HA 0.306 4.777 4.470 0.002 0.000 0.247 36 S C 1.313 175.848 174.600 -0.108 0.000 1.043 36 S CA 0.612 58.790 58.200 -0.036 0.000 1.066 36 S CB 1.043 64.225 63.200 -0.031 0.000 1.045 36 S HN 0.256 nan 8.310 nan 0.000 0.586 37 G N 1.313 109.952 108.800 -0.269 0.000 2.160 37 G HA2 -0.327 3.634 3.960 0.002 0.000 0.251 37 G HA3 -0.327 3.634 3.960 0.002 0.000 0.251 37 G C 0.326 175.005 174.900 -0.369 0.000 1.008 37 G CA 0.107 44.939 45.100 -0.445 0.000 0.724 37 G HN 0.987 nan 8.290 nan 0.000 0.514 38 Y N -2.901 117.335 120.300 -0.106 0.000 4.569 38 Y HA -0.257 4.294 4.550 0.002 0.000 0.237 38 Y C 0.975 176.884 175.900 0.017 0.000 1.090 38 Y CA 0.378 58.437 58.100 -0.068 0.000 2.052 38 Y CB -1.714 36.752 38.460 0.010 0.000 1.621 38 Y HN 0.585 nan 8.280 nan 0.000 0.682 39 N N 1.305 120.066 118.700 0.101 0.000 2.408 39 N HA 0.201 4.942 4.740 0.002 0.000 0.280 39 N C 0.853 176.403 175.510 0.066 0.000 1.002 39 N CA 0.301 53.407 53.050 0.093 0.000 0.907 39 N CB 1.468 39.982 38.487 0.045 0.000 1.161 39 N HN 0.186 nan 8.380 nan 0.000 0.488 40 T N 1.078 115.691 114.554 0.098 0.000 3.035 40 T HA 0.026 4.377 4.350 0.002 0.000 0.268 40 T C 1.261 176.002 174.700 0.068 0.000 1.109 40 T CA 0.923 63.065 62.100 0.071 0.000 1.119 40 T CB 0.076 69.007 68.868 0.105 0.000 0.900 40 T HN 0.333 nan 8.240 nan 0.000 0.503 41 R N 1.157 121.696 120.500 0.064 0.000 2.334 41 R HA 0.587 4.928 4.340 0.002 0.000 0.216 41 R C 0.827 177.169 176.300 0.070 0.000 0.905 41 R CA 0.134 56.276 56.100 0.070 0.000 1.064 41 R CB -0.215 30.116 30.300 0.052 0.000 1.046 41 R HN 0.539 nan 8.270 nan 0.000 0.508 42 A N 0.639 123.494 122.820 0.058 0.000 2.498 42 A HA 0.356 4.677 4.320 0.002 0.000 0.239 42 A C 0.264 177.876 177.584 0.046 0.000 1.068 42 A CA 0.491 52.557 52.037 0.048 0.000 0.766 42 A CB 0.099 19.123 19.000 0.040 0.000 1.003 42 A HN 0.270 nan 8.150 nan 0.000 0.497 43 T N 0.022 114.586 114.554 0.017 0.000 2.933 43 T HA 0.597 4.948 4.350 0.002 0.000 0.305 43 T C -1.052 173.634 174.700 -0.025 0.000 1.092 43 T CA -0.784 61.287 62.100 -0.048 0.000 1.008 43 T CB 1.395 70.205 68.868 -0.098 0.000 1.102 43 T HN 0.836 nan 8.240 nan 0.000 0.469 44 N N 1.873 120.545 118.700 -0.046 0.000 2.454 44 N HA 0.384 5.125 4.740 0.002 0.000 0.291 44 N C -1.938 173.583 175.510 0.018 0.000 1.079 44 N CA -0.696 52.361 53.050 0.012 0.000 0.893 44 N CB 1.545 40.051 38.487 0.031 0.000 1.512 44 N HN 0.774 nan 8.380 nan 0.000 0.497 45 Y N 3.100 123.367 120.300 -0.056 0.000 2.316 45 Y HA 0.427 4.977 4.550 0.001 0.000 0.331 45 Y C -0.421 175.472 175.900 -0.012 0.000 1.083 45 Y CA -0.376 57.698 58.100 -0.043 0.000 1.206 45 Y CB 0.802 39.244 38.460 -0.031 0.000 1.195 45 Y HN 0.511 nan 8.280 nan 0.000 0.497 46 N N 5.918 124.086 118.700 -0.886 0.000 2.976 46 N HA 0.185 4.926 4.740 0.002 0.000 0.255 46 N C 0.546 175.577 175.510 -0.799 0.000 1.312 46 N CA 0.258 52.938 53.050 -0.616 0.000 0.897 46 N CB 1.474 39.790 38.487 -0.284 0.000 1.184 46 N HN 0.866 nan 8.380 nan 0.000 0.497 47 A N 1.026 123.411 122.820 -0.725 0.000 2.104 47 A HA -0.164 4.157 4.320 0.002 0.000 0.223 47 A C 2.054 179.543 177.584 -0.157 0.000 1.164 47 A CA 2.088 53.939 52.037 -0.310 0.000 0.659 47 A CB -0.608 18.384 19.000 -0.012 0.000 0.808 47 A HN 0.545 nan 8.150 nan 0.000 0.465 48 G N 0.765 109.465 108.800 -0.167 0.000 2.552 48 G HA2 -0.244 3.717 3.960 0.002 0.000 0.216 48 G HA3 -0.244 3.717 3.960 0.002 0.000 0.216 48 G C 1.038 175.892 174.900 -0.076 0.000 1.240 48 G CA 1.276 46.323 45.100 -0.088 0.000 0.796 48 G HN 0.705 nan 8.290 nan 0.000 0.568 49 D N -0.930 119.408 120.400 -0.103 0.000 2.349 49 D HA 0.057 4.698 4.640 0.002 0.000 0.214 49 D C 0.913 177.171 176.300 -0.071 0.000 1.063 49 D CA -0.380 53.574 54.000 -0.077 0.000 0.847 49 D CB -0.187 40.568 40.800 -0.076 0.000 0.933 49 D HN 0.418 nan 8.370 nan 0.000 0.513 50 R N -0.342 120.086 120.500 -0.120 0.000 3.418 50 R HA -0.123 4.218 4.340 0.002 0.000 0.274 50 R C -0.489 175.843 176.300 0.054 0.000 1.108 50 R CA 0.816 56.920 56.100 0.007 0.000 0.741 50 R CB -2.971 27.412 30.300 0.139 0.000 1.223 50 R HN 0.462 nan 8.270 nan 0.000 0.434 51 S N -1.015 114.610 115.700 -0.125 0.000 2.568 51 S HA 0.745 5.217 4.470 0.002 0.000 0.302 51 S C 0.050 174.639 174.600 -0.019 0.000 1.082 51 S CA -0.532 57.655 58.200 -0.021 0.000 1.009 51 S CB 2.802 65.970 63.200 -0.054 0.000 1.069 51 S HN 0.140 nan 8.310 nan 0.000 0.500 52 T N 2.193 116.799 114.554 0.087 0.000 2.887 52 T HA 0.537 4.888 4.350 0.002 0.000 0.288 52 T C -1.598 173.024 174.700 -0.129 0.000 1.021 52 T CA -0.758 61.312 62.100 -0.049 0.000 1.000 52 T CB 1.341 70.122 68.868 -0.144 0.000 1.034 52 T HN 0.660 nan 8.240 nan 0.000 0.467 53 D N 1.505 121.803 120.400 -0.170 0.000 2.217 53 D HA 0.401 5.043 4.640 0.002 0.000 0.243 53 D C -0.944 175.274 176.300 -0.136 0.000 1.054 53 D CA -0.127 53.877 54.000 0.007 0.000 0.838 53 D CB 1.232 42.105 40.800 0.123 0.000 1.162 53 D HN 0.439 nan 8.370 nan 0.000 0.472 54 Y N 0.363 120.774 120.300 0.185 0.000 2.393 54 Y HA 0.508 5.060 4.550 0.002 0.000 0.341 54 Y C 1.223 177.208 175.900 0.140 0.000 0.988 54 Y CA -0.407 57.782 58.100 0.149 0.000 1.078 54 Y CB 2.109 40.652 38.460 0.138 0.000 1.203 54 Y HN 0.639 nan 8.280 nan 0.000 0.453 55 G N 1.971 110.913 108.800 0.238 0.000 2.750 55 G HA2 -0.313 3.648 3.960 0.002 0.000 0.228 55 G HA3 -0.313 3.648 3.960 0.002 0.000 0.228 55 G C 0.722 175.646 174.900 0.040 0.000 1.367 55 G CA -0.024 45.153 45.100 0.129 0.000 0.871 55 G HN 0.904 nan 8.290 nan 0.000 0.560 56 I N -0.593 119.914 120.570 -0.106 0.000 2.399 56 I HA -0.082 4.089 4.170 0.002 0.000 0.254 56 I C 1.955 177.829 176.117 -0.404 0.000 1.146 56 I CA 2.042 63.155 61.300 -0.311 0.000 1.412 56 I CB -0.164 37.562 38.000 -0.456 0.000 1.076 56 I HN 0.417 nan 8.210 nan 0.000 0.432 57 F N -0.082 119.881 119.950 0.021 0.000 2.682 57 F HA 0.215 4.743 4.527 0.002 0.000 0.308 57 F C 0.531 176.441 175.800 0.185 0.000 1.093 57 F CA -0.528 57.458 58.000 -0.025 0.000 1.244 57 F CB 0.329 39.298 39.000 -0.051 0.000 1.052 57 F HN -0.059 nan 8.300 nan 0.000 0.573 58 Q N 1.313 121.312 119.800 0.331 0.000 2.453 58 Q HA -0.205 4.136 4.340 0.002 0.000 0.330 58 Q C -0.436 175.872 176.000 0.514 0.000 1.417 58 Q CA 0.628 56.656 55.803 0.375 0.000 0.902 58 Q CB -1.937 26.997 28.738 0.327 0.000 1.154 58 Q HN 0.511 nan 8.270 nan 0.000 0.395 59 I N 1.199 122.063 120.570 0.491 0.000 2.471 59 I HA 0.058 4.229 4.170 0.002 0.000 0.286 59 I C 1.321 177.732 176.117 0.489 0.000 1.079 59 I CA 0.101 61.688 61.300 0.479 0.000 1.398 59 I CB 0.520 38.760 38.000 0.399 0.000 1.403 59 I HN 0.189 nan 8.210 nan 0.000 0.530 60 N N 3.720 122.723 118.700 0.504 0.000 2.530 60 N HA -0.004 4.737 4.740 0.002 0.000 0.273 60 N C 0.979 176.723 175.510 0.389 0.000 1.173 60 N CA 0.034 53.338 53.050 0.423 0.000 0.967 60 N CB 1.098 39.824 38.487 0.397 0.000 1.109 60 N HN 0.729 nan 8.380 nan 0.000 0.453 61 S N 3.038 118.924 115.700 0.309 0.000 2.527 61 S HA -0.040 4.431 4.470 0.002 0.000 0.222 61 S C 1.709 176.313 174.600 0.006 0.000 0.985 61 S CA 0.075 58.411 58.200 0.227 0.000 0.921 61 S CB 0.059 63.479 63.200 0.368 0.000 0.772 61 S HN 0.732 nan 8.310 nan 0.000 0.529 62 R N 0.083 120.486 120.500 -0.163 0.000 2.090 62 R HA 0.020 4.361 4.340 0.002 0.000 0.228 62 R C 1.166 177.056 176.300 -0.683 0.000 1.110 62 R CA 1.471 57.258 56.100 -0.522 0.000 0.973 62 R CB -0.210 29.507 30.300 -0.972 0.000 0.869 62 R HN 0.588 nan 8.270 nan 0.000 0.440 63 Y N -2.997 117.127 120.300 -0.293 0.000 2.535 63 Y HA 0.187 4.738 4.550 0.002 0.000 0.264 63 Y C 1.224 176.659 175.900 -0.774 0.000 1.087 63 Y CA -0.388 57.317 58.100 -0.659 0.000 1.285 63 Y CB 0.143 37.904 38.460 -1.164 0.000 1.200 63 Y HN 0.018 nan 8.280 nan 0.000 0.514 64 W N -0.343 121.051 121.300 0.156 0.000 2.728 64 W HA 0.223 4.884 4.660 0.002 0.000 0.270 64 W C 0.663 177.208 176.519 0.044 0.000 1.150 64 W CA 0.058 57.452 57.345 0.081 0.000 1.518 64 W CB -0.204 29.311 29.460 0.091 0.000 1.069 64 W HN -0.067 nan 8.180 nan 0.000 0.590 65 c N 0.101 118.851 118.600 0.251 0.000 2.630 65 c HA 0.721 5.292 4.570 0.002 0.000 0.346 65 c C -0.387 173.741 174.090 0.063 0.000 1.245 65 c CA -1.179 55.226 56.329 0.126 0.000 1.804 65 c CB 0.870 43.421 42.510 0.068 0.000 2.279 65 c HN 0.251 nan 8.230 nan 0.000 0.498 66 N N 0.464 119.173 118.700 0.016 0.000 2.392 66 N HA 0.463 5.204 4.740 0.002 0.000 0.283 66 N C -0.196 175.293 175.510 -0.035 0.000 1.003 66 N CA -0.179 52.873 53.050 0.004 0.000 0.892 66 N CB 1.231 39.728 38.487 0.018 0.000 1.193 66 N HN 0.867 nan 8.380 nan 0.000 0.487 67 D N 2.081 122.480 120.400 -0.002 0.000 2.469 67 D HA 0.215 4.856 4.640 0.002 0.000 0.213 67 D C 1.139 177.458 176.300 0.031 0.000 1.135 67 D CA 0.300 54.300 54.000 -0.002 0.000 0.834 67 D CB -0.240 40.608 40.800 0.081 0.000 1.009 67 D HN 0.722 nan 8.370 nan 0.000 0.507 68 G N 1.516 110.332 108.800 0.026 0.000 2.245 68 G HA2 -0.394 3.567 3.960 0.002 0.000 0.264 68 G HA3 -0.394 3.567 3.960 0.002 0.000 0.264 68 G C 0.886 175.804 174.900 0.031 0.000 0.985 68 G CA 0.677 45.791 45.100 0.022 0.000 0.625 68 G HN 0.537 nan 8.290 nan 0.000 0.536 69 K N 0.074 120.505 120.400 0.052 0.000 2.387 69 K HA 0.348 4.669 4.320 0.002 0.000 0.203 69 K C -0.077 176.562 176.600 0.065 0.000 1.030 69 K CA 0.238 56.558 56.287 0.055 0.000 1.099 69 K CB 0.859 33.399 32.500 0.067 0.000 0.863 69 K HN 0.213 nan 8.250 nan 0.000 0.529 70 T N 4.164 118.749 114.554 0.052 0.000 2.772 70 T HA 0.276 4.627 4.350 0.002 0.000 0.288 70 T C -2.523 172.170 174.700 -0.012 0.000 0.994 70 T CA -1.718 60.403 62.100 0.034 0.000 0.951 70 T CB 1.494 70.378 68.868 0.027 0.000 0.933 70 T HN 0.010 nan 8.240 nan 0.000 0.447 71 P HA 0.154 nan 4.420 nan 0.000 0.269 71 P C 1.047 178.302 177.300 -0.075 0.000 1.217 71 P CA 0.228 63.308 63.100 -0.034 0.000 0.783 71 P CB 0.210 31.896 31.700 -0.023 0.000 0.898 72 G N 0.171 108.929 108.800 -0.070 0.000 2.337 72 G HA2 -0.174 3.787 3.960 0.002 0.000 0.290 72 G HA3 -0.174 3.787 3.960 0.002 0.000 0.290 72 G C 0.511 175.327 174.900 -0.140 0.000 1.003 72 G CA 0.248 45.291 45.100 -0.094 0.000 0.825 72 G HN 0.899 nan 8.290 nan 0.000 0.509 73 A N -1.108 121.643 122.820 -0.114 0.000 2.488 73 A HA 0.610 4.931 4.320 0.002 0.000 0.249 73 A C 1.366 178.886 177.584 -0.106 0.000 1.083 73 A CA 0.589 52.548 52.037 -0.130 0.000 0.768 73 A CB 0.867 19.822 19.000 -0.075 0.000 1.017 73 A HN 0.918 nan 8.150 nan 0.000 0.496 74 V N 2.051 121.881 119.914 -0.140 0.000 2.922 74 V HA 0.013 4.134 4.120 0.002 0.000 0.242 74 V C 1.152 177.215 176.094 -0.052 0.000 1.094 74 V CA 1.015 63.258 62.300 -0.094 0.000 1.106 74 V CB -1.086 30.660 31.823 -0.127 0.000 0.799 74 V HN 1.113 nan 8.190 nan 0.000 0.474 75 N N 0.218 118.879 118.700 -0.064 0.000 2.738 75 N HA -0.248 4.493 4.740 0.002 0.000 0.249 75 N C 0.762 176.240 175.510 -0.053 0.000 1.047 75 N CA 0.851 53.901 53.050 0.000 0.000 0.707 75 N CB -1.034 37.495 38.487 0.069 0.000 0.937 75 N HN 0.513 nan 8.380 nan 0.000 0.545 76 A N -0.818 121.937 122.820 -0.108 0.000 2.032 76 A HA -0.158 4.163 4.320 0.002 0.000 0.221 76 A C 2.387 179.849 177.584 -0.203 0.000 1.165 76 A CA 1.581 53.532 52.037 -0.143 0.000 0.645 76 A CB -0.600 18.361 19.000 -0.065 0.000 0.807 76 A HN 0.694 nan 8.150 nan 0.000 0.453 77 c N -1.910 116.695 118.600 0.008 0.000 2.562 77 c HA 0.197 4.768 4.570 0.002 0.000 0.266 77 c C 0.720 174.777 174.090 -0.054 0.000 1.382 77 c CA 0.228 56.554 56.329 -0.006 0.000 1.742 77 c CB -1.906 40.684 42.510 0.134 0.000 1.812 77 c HN 0.816 nan 8.230 nan 0.000 0.559 78 H N -0.852 118.276 119.070 0.096 0.000 2.677 78 H HA -0.154 4.403 4.556 0.002 0.000 0.321 78 H C -0.228 175.128 175.328 0.046 0.000 1.171 78 H CA 0.282 56.364 56.048 0.057 0.000 1.139 78 H CB -1.338 28.452 29.762 0.047 0.000 1.515 78 H HN 0.447 nan 8.280 nan 0.000 0.423 79 L N 0.259 121.560 121.223 0.129 0.000 2.424 79 L HA 0.458 4.799 4.340 0.002 0.000 0.258 79 L C -0.117 176.778 176.870 0.040 0.000 0.995 79 L CA -0.817 54.070 54.840 0.078 0.000 0.821 79 L CB 2.304 44.404 42.059 0.069 0.000 1.383 79 L HN 0.201 nan 8.230 nan 0.000 0.410 80 S N 0.609 116.314 115.700 0.009 0.000 2.523 80 S HA 0.103 4.574 4.470 0.002 0.000 0.275 80 S C 1.117 175.660 174.600 -0.096 0.000 1.281 80 S CA -0.687 57.492 58.200 -0.035 0.000 1.050 80 S CB 0.890 64.074 63.200 -0.026 0.000 0.937 80 S HN 0.759 nan 8.310 nan 0.000 0.492 81 c N 3.707 122.179 118.600 -0.212 0.000 2.410 81 c HA -0.050 4.521 4.570 0.002 0.000 0.281 81 c C 3.009 176.862 174.090 -0.395 0.000 1.318 81 c CA 1.075 57.137 56.329 -0.446 0.000 1.776 81 c CB -1.846 39.984 42.510 -1.133 0.000 1.942 81 c HN 0.983 nan 8.230 nan 0.000 0.508 82 S N 0.425 115.970 115.700 -0.258 0.000 2.442 82 S HA -0.143 4.328 4.470 0.002 0.000 0.236 82 S C 1.701 176.272 174.600 -0.048 0.000 1.007 82 S CA 1.352 59.477 58.200 -0.124 0.000 0.965 82 S CB -0.212 62.946 63.200 -0.070 0.000 0.773 82 S HN 0.478 nan 8.310 nan 0.000 0.504 83 K N 1.174 121.549 120.400 -0.042 0.000 2.439 83 K HA 0.250 4.571 4.320 0.002 0.000 0.197 83 K C 1.200 177.810 176.600 0.017 0.000 1.041 83 K CA 0.448 56.733 56.287 -0.004 0.000 0.970 83 K CB -0.414 32.087 32.500 0.001 0.000 0.773 83 K HN 0.446 nan 8.250 nan 0.000 0.479 84 L N -0.041 121.192 121.223 0.016 0.000 2.611 84 L HA 0.167 4.508 4.340 0.002 0.000 0.229 84 L C 0.911 177.838 176.870 0.095 0.000 1.137 84 L CA 0.096 54.977 54.840 0.068 0.000 0.901 84 L CB 0.029 42.156 42.059 0.114 0.000 1.098 84 L HN -0.006 nan 8.230 nan 0.000 0.456 85 L N -0.311 120.958 121.223 0.077 0.000 2.808 85 L HA 0.155 4.497 4.340 0.002 0.000 0.246 85 L C 0.227 177.137 176.870 0.067 0.000 1.153 85 L CA -0.322 54.577 54.840 0.098 0.000 0.956 85 L CB 0.024 42.157 42.059 0.123 0.000 1.270 85 L HN 0.286 nan 8.230 nan 0.000 0.528 86 D N -2.672 117.759 120.400 0.051 0.000 2.549 86 D HA 0.107 4.748 4.640 0.002 0.000 0.270 86 D C 0.243 176.571 176.300 0.046 0.000 1.181 86 D CA -0.566 53.457 54.000 0.039 0.000 1.070 86 D CB 0.592 41.408 40.800 0.027 0.000 1.154 86 D HN -0.194 nan 8.370 nan 0.000 0.602 87 D N -1.379 119.041 120.400 0.034 0.000 2.340 87 D HA -0.002 4.639 4.640 0.002 0.000 0.220 87 D C -0.137 176.206 176.300 0.071 0.000 1.039 87 D CA 0.180 54.204 54.000 0.040 0.000 0.866 87 D CB -0.437 40.352 40.800 -0.019 0.000 0.913 87 D HN 0.423 nan 8.370 nan 0.000 0.523 88 N N 1.574 120.308 118.700 0.057 0.000 2.444 88 N HA 0.117 4.858 4.740 0.002 0.000 0.262 88 N C 0.525 176.065 175.510 0.050 0.000 0.974 88 N CA -0.332 52.753 53.050 0.059 0.000 0.933 88 N CB 1.351 39.857 38.487 0.032 0.000 1.137 88 N HN -0.024 nan 8.380 nan 0.000 0.498 89 I N 1.532 122.130 120.570 0.048 0.000 3.861 89 I HA 0.295 4.466 4.170 0.002 0.000 0.329 89 I C 1.653 177.762 176.117 -0.014 0.000 1.321 89 I CA -0.291 61.007 61.300 -0.004 0.000 1.126 89 I CB 0.220 38.161 38.000 -0.098 0.000 1.018 89 I HN 0.359 nan 8.210 nan 0.000 0.407 90 A N 2.535 125.347 122.820 -0.013 0.000 1.908 90 A HA -0.242 4.079 4.320 0.002 0.000 0.218 90 A C 1.923 179.489 177.584 -0.030 0.000 1.181 90 A CA 2.265 54.281 52.037 -0.034 0.000 0.627 90 A CB -0.735 18.249 19.000 -0.026 0.000 0.818 90 A HN 0.673 nan 8.150 nan 0.000 0.445 91 D N -0.093 120.304 120.400 -0.006 0.000 2.277 91 D HA -0.058 4.583 4.640 0.002 0.000 0.208 91 D C 0.846 177.154 176.300 0.014 0.000 0.962 91 D CA 1.215 55.215 54.000 -0.000 0.000 0.865 91 D CB -0.747 40.061 40.800 0.013 0.000 0.939 91 D HN 0.449 nan 8.370 nan 0.000 0.510 92 D N 0.503 120.929 120.400 0.044 0.000 2.117 92 D HA -0.101 4.540 4.640 0.002 0.000 0.198 92 D C 2.176 178.539 176.300 0.105 0.000 0.982 92 D CA 0.821 54.896 54.000 0.125 0.000 0.828 92 D CB -0.121 40.766 40.800 0.146 0.000 0.967 92 D HN 0.056 nan 8.370 nan 0.000 0.464 93 V N 1.052 120.986 119.914 0.032 0.000 2.332 93 V HA -0.270 3.851 4.120 0.002 0.000 0.248 93 V C 2.393 178.322 176.094 -0.276 0.000 1.055 93 V CA 1.896 64.089 62.300 -0.179 0.000 1.038 93 V CB -0.812 30.892 31.823 -0.198 0.000 0.651 93 V HN 0.255 nan 8.190 nan 0.000 0.450 94 A N -1.328 121.391 122.820 -0.169 0.000 1.933 94 A HA -0.280 4.041 4.320 0.002 0.000 0.218 94 A C 2.400 179.900 177.584 -0.139 0.000 1.175 94 A CA 2.044 53.984 52.037 -0.162 0.000 0.628 94 A CB -1.065 17.882 19.000 -0.088 0.000 0.814 94 A HN 0.623 nan 8.150 nan 0.000 0.444 95 c N -0.906 117.641 118.600 -0.087 0.000 2.457 95 c HA 0.246 4.817 4.570 0.002 0.000 0.278 95 c C 3.123 177.119 174.090 -0.156 0.000 1.309 95 c CA 0.974 57.264 56.329 -0.065 0.000 1.735 95 c CB -1.225 41.299 42.510 0.024 0.000 1.992 95 c HN 0.663 nan 8.230 nan 0.000 0.493 96 A N 0.341 123.049 122.820 -0.187 0.000 1.972 96 A HA -0.144 4.177 4.320 0.002 0.000 0.219 96 A C 2.186 179.648 177.584 -0.203 0.000 1.169 96 A CA 1.647 53.546 52.037 -0.230 0.000 0.635 96 A CB -0.550 18.044 19.000 -0.677 0.000 0.810 96 A HN 0.757 nan 8.150 nan 0.000 0.446 97 K N -0.802 119.402 120.400 -0.325 0.000 2.147 97 K HA -0.155 4.166 4.320 0.002 0.000 0.205 97 K C 2.247 178.819 176.600 -0.047 0.000 1.049 97 K CA 1.439 57.564 56.287 -0.270 0.000 0.936 97 K CB -0.091 32.014 32.500 -0.659 0.000 0.722 97 K HN 0.393 nan 8.250 nan 0.000 0.446 98 R N 1.198 121.624 120.500 -0.124 0.000 2.073 98 R HA -0.069 4.272 4.340 0.002 0.000 0.229 98 R C 1.777 177.933 176.300 -0.241 0.000 1.120 98 R CA 1.238 57.285 56.100 -0.088 0.000 0.967 98 R CB -0.631 29.642 30.300 -0.045 0.000 0.862 98 R HN -0.070 nan 8.270 nan 0.000 0.436 99 V N 1.034 120.600 119.914 -0.579 0.000 2.332 99 V HA -0.224 3.897 4.120 0.002 0.000 0.248 99 V C 2.190 178.029 176.094 -0.426 0.000 1.055 99 V CA 1.820 63.478 62.300 -1.069 0.000 1.038 99 V CB -0.657 30.430 31.823 -1.225 0.000 0.651 99 V HN 0.459 nan 8.190 nan 0.000 0.450 100 V N -1.798 118.033 119.914 -0.138 0.000 3.510 100 V HA 0.039 4.160 4.120 0.002 0.000 0.270 100 V C 2.069 178.168 176.094 0.008 0.000 1.201 100 V CA 1.176 63.469 62.300 -0.011 0.000 1.166 100 V CB -1.051 30.859 31.823 0.145 0.000 0.825 100 V HN 0.387 nan 8.190 nan 0.000 0.484 101 R N 0.043 120.552 120.500 0.015 0.000 2.246 101 R HA 0.148 4.489 4.340 0.002 0.000 0.199 101 R C 0.504 176.816 176.300 0.021 0.000 0.984 101 R CA 0.214 56.332 56.100 0.030 0.000 1.015 101 R CB -0.002 30.336 30.300 0.063 0.000 0.930 101 R HN 0.528 nan 8.270 nan 0.000 0.475 102 D N -0.098 120.316 120.400 0.023 0.000 2.360 102 D HA 0.025 4.666 4.640 0.002 0.000 0.242 102 D C -1.374 174.924 176.300 -0.003 0.000 1.184 102 D CA -1.566 52.462 54.000 0.047 0.000 0.930 102 D CB 0.730 41.611 40.800 0.134 0.000 1.161 102 D HN -0.170 nan 8.370 nan 0.000 0.447 103 P HA -0.195 nan 4.420 nan 0.000 0.217 103 P C 0.802 178.083 177.300 -0.032 0.000 1.151 103 P CA 1.450 64.539 63.100 -0.019 0.000 0.849 103 P CB 0.206 31.895 31.700 -0.017 0.000 0.787 104 Q N -1.105 118.670 119.800 -0.042 0.000 2.435 104 Q HA 0.146 4.487 4.340 0.002 0.000 0.207 104 Q C 1.259 177.214 176.000 -0.076 0.000 0.956 104 Q CA 0.498 56.270 55.803 -0.051 0.000 0.917 104 Q CB -0.251 28.450 28.738 -0.062 0.000 0.997 104 Q HN 0.236 nan 8.270 nan 0.000 0.497 105 G N 1.515 110.260 108.800 -0.091 0.000 2.575 105 G HA2 -0.373 3.588 3.960 0.002 0.000 0.267 105 G HA3 -0.373 3.588 3.960 0.002 0.000 0.267 105 G C 0.486 175.285 174.900 -0.169 0.000 1.264 105 G CA 0.063 45.088 45.100 -0.126 0.000 0.935 105 G HN 0.404 nan 8.290 nan 0.000 0.568 106 I N 0.905 121.308 120.570 -0.278 0.000 2.657 106 I HA -0.099 4.072 4.170 0.002 0.000 0.261 106 I C 2.567 178.532 176.117 -0.253 0.000 1.212 106 I CA 1.735 62.812 61.300 -0.372 0.000 1.453 106 I CB -0.164 37.202 38.000 -1.057 0.000 1.092 106 I HN 0.494 nan 8.210 nan 0.000 0.452 107 R N 0.498 120.899 120.500 -0.165 0.000 2.369 107 R HA -0.013 4.328 4.340 0.002 0.000 0.200 107 R C 2.011 178.349 176.300 0.062 0.000 1.046 107 R CA 0.633 56.786 56.100 0.088 0.000 1.057 107 R CB -0.287 30.079 30.300 0.110 0.000 0.888 107 R HN 0.418 nan 8.270 nan 0.000 0.474 108 A N 0.316 123.093 122.820 -0.071 0.000 2.014 108 A HA -0.069 4.252 4.320 0.002 0.000 0.218 108 A C 0.287 177.778 177.584 -0.155 0.000 1.163 108 A CA 0.273 52.179 52.037 -0.218 0.000 0.652 108 A CB 0.008 18.642 19.000 -0.611 0.000 0.808 108 A HN 0.284 nan 8.150 nan 0.000 0.449 109 W N 0.052 121.388 121.300 0.060 0.000 2.387 109 W HA 0.309 4.970 4.660 0.001 0.000 0.310 109 W C 1.131 177.760 176.519 0.183 0.000 1.181 109 W CA -0.647 56.775 57.345 0.128 0.000 1.333 109 W CB 1.037 30.580 29.460 0.139 0.000 1.286 109 W HN 0.043 nan 8.180 nan 0.000 0.455 110 V N 4.979 125.085 119.914 0.319 0.000 2.332 110 V HA -0.318 3.803 4.120 0.002 0.000 0.248 110 V C 2.107 178.340 176.094 0.231 0.000 1.055 110 V CA 2.909 65.347 62.300 0.230 0.000 1.038 110 V CB -0.415 31.495 31.823 0.146 0.000 0.651 110 V HN 0.648 nan 8.190 nan 0.000 0.450 111 A N -1.262 121.724 122.820 0.277 0.000 1.933 111 A HA -0.280 4.041 4.320 0.002 0.000 0.218 111 A C 1.941 179.656 177.584 0.218 0.000 1.175 111 A CA 1.981 54.150 52.037 0.220 0.000 0.628 111 A CB -1.060 18.107 19.000 0.279 0.000 0.814 111 A HN 0.853 nan 8.150 nan 0.000 0.444 112 W N 0.668 122.051 121.300 0.139 0.000 2.355 112 W HA -0.161 4.500 4.660 0.002 0.000 0.309 112 W C 2.326 178.867 176.519 0.037 0.000 1.206 112 W CA 1.904 59.295 57.345 0.077 0.000 1.284 112 W CB -0.186 29.308 29.460 0.057 0.000 1.145 112 W HN 0.228 nan 8.180 nan 0.000 0.502 113 R N 0.022 120.668 120.500 0.242 0.000 2.105 113 R HA -0.198 4.143 4.340 0.002 0.000 0.239 113 R C 1.820 178.011 176.300 -0.181 0.000 1.135 113 R CA 1.700 57.801 56.100 0.001 0.000 0.967 113 R CB -0.578 29.808 30.300 0.145 0.000 0.861 113 R HN 0.275 nan 8.270 nan 0.000 0.442 114 N N 0.043 118.671 118.700 -0.121 0.000 2.250 114 N HA -0.065 4.676 4.740 0.002 0.000 0.181 114 N C 1.088 176.436 175.510 -0.269 0.000 1.017 114 N CA 1.026 53.978 53.050 -0.164 0.000 0.866 114 N CB 0.166 38.589 38.487 -0.106 0.000 0.985 114 N HN 0.175 nan 8.380 nan 0.000 0.429 115 R N -1.048 119.245 120.500 -0.345 0.000 2.535 115 R HA 0.383 4.724 4.340 0.002 0.000 0.323 115 R C 0.703 176.786 176.300 -0.363 0.000 0.979 115 R CA -0.030 55.814 56.100 -0.427 0.000 1.120 115 R CB -0.514 29.313 30.300 -0.787 0.000 1.306 115 R HN 0.198 nan 8.270 nan 0.000 0.540 116 c N -0.173 118.098 118.600 -0.548 0.000 2.709 116 c HA 0.195 4.766 4.570 0.002 0.000 0.504 116 c C 1.159 174.758 174.090 -0.817 0.000 1.338 116 c CA -0.265 55.694 56.329 -0.617 0.000 2.606 116 c CB 0.095 42.070 42.510 -0.893 0.000 3.196 116 c HN 0.424 nan 8.230 nan 0.000 0.538 117 Q N 2.164 121.154 119.800 -1.350 0.000 2.398 117 Q HA -0.061 4.280 4.340 0.002 0.000 0.329 117 Q C 0.232 175.978 176.000 -0.424 0.000 1.079 117 Q CA 1.258 56.426 55.803 -1.059 0.000 1.041 117 Q CB -0.275 27.936 28.738 -0.878 0.000 1.084 117 Q HN 0.685 nan 8.270 nan 0.000 0.386 118 N N 1.414 119.976 118.700 -0.229 0.000 2.909 118 N HA -0.238 4.503 4.740 0.002 0.000 0.242 118 N C -0.837 174.618 175.510 -0.092 0.000 0.975 118 N CA 0.754 53.737 53.050 -0.112 0.000 0.921 118 N CB -0.430 37.999 38.487 -0.097 0.000 1.112 118 N HN 0.536 nan 8.380 nan 0.000 0.581 119 R N 0.634 121.067 120.500 -0.111 0.000 2.856 119 R HA 0.282 4.623 4.340 0.002 0.000 0.258 119 R C -0.526 175.771 176.300 -0.004 0.000 1.066 119 R CA -0.785 55.279 56.100 -0.060 0.000 1.045 119 R CB 0.737 30.993 30.300 -0.073 0.000 1.178 119 R HN 0.016 nan 8.270 nan 0.000 0.499 120 D N 1.524 121.936 120.400 0.019 0.000 2.358 120 D HA 0.028 4.669 4.640 0.002 0.000 0.258 120 D C 0.328 176.694 176.300 0.111 0.000 1.223 120 D CA 0.166 54.196 54.000 0.050 0.000 0.886 120 D CB 1.145 41.967 40.800 0.036 0.000 1.120 120 D HN 0.357 nan 8.370 nan 0.000 0.482 121 V N 2.014 122.018 119.914 0.150 0.000 3.176 121 V HA 0.254 4.375 4.120 0.002 0.000 0.332 121 V C 1.818 178.093 176.094 0.301 0.000 1.414 121 V CA -0.385 62.093 62.300 0.297 0.000 1.133 121 V CB -0.219 31.766 31.823 0.270 0.000 1.088 121 V HN 0.364 nan 8.190 nan 0.000 0.473 122 R N 1.717 122.313 120.500 0.161 0.000 2.152 122 R HA -0.166 4.175 4.340 0.002 0.000 0.232 122 R C 2.363 178.716 176.300 0.088 0.000 1.117 122 R CA 1.940 58.111 56.100 0.118 0.000 0.981 122 R CB -0.276 30.066 30.300 0.069 0.000 0.870 122 R HN 0.879 nan 8.270 nan 0.000 0.451 123 Q N 0.064 119.873 119.800 0.014 0.000 2.077 123 Q HA -0.239 4.102 4.340 0.002 0.000 0.206 123 Q C 1.358 177.290 176.000 -0.113 0.000 0.989 123 Q CA 1.869 57.603 55.803 -0.115 0.000 0.853 123 Q CB -0.821 27.758 28.738 -0.266 0.000 0.907 123 Q HN 0.410 nan 8.270 nan 0.000 0.418 124 Y N 1.382 121.736 120.300 0.090 0.000 2.365 124 Y HA -0.149 4.402 4.550 0.002 0.000 0.287 124 Y C 2.221 178.160 175.900 0.065 0.000 1.162 124 Y CA 1.303 59.460 58.100 0.096 0.000 1.260 124 Y CB -0.098 38.439 38.460 0.129 0.000 0.976 124 Y HN 0.256 nan 8.280 nan 0.000 0.548 125 V N -3.851 116.170 119.914 0.177 0.000 3.477 125 V HA 0.225 4.346 4.120 0.002 0.000 0.297 125 V C 0.313 176.446 176.094 0.065 0.000 1.433 125 V CA -0.440 61.926 62.300 0.111 0.000 1.052 125 V CB -0.169 31.720 31.823 0.110 0.000 0.895 125 V HN -0.075 nan 8.190 nan 0.000 0.438 126 Q N 2.019 121.849 119.800 0.049 0.000 2.330 126 Q HA 0.500 4.841 4.340 0.002 0.000 0.279 126 Q C 1.384 177.397 176.000 0.021 0.000 1.024 126 Q CA 1.558 57.378 55.803 0.029 0.000 0.900 126 Q CB 0.538 29.285 28.738 0.014 0.000 1.221 126 Q HN 1.013 nan 8.270 nan 0.000 0.396 127 G N 2.021 110.833 108.800 0.019 0.000 2.179 127 G HA2 -0.305 3.656 3.960 0.002 0.000 0.257 127 G HA3 -0.305 3.656 3.960 0.002 0.000 0.257 127 G C 0.621 175.530 174.900 0.014 0.000 1.010 127 G CA 0.355 45.464 45.100 0.014 0.000 0.736 127 G HN 0.688 nan 8.290 nan 0.000 0.513 128 c N -0.070 118.541 118.600 0.019 0.000 2.906 128 c HA 0.560 5.131 4.570 0.002 0.000 0.274 128 c C 2.263 176.361 174.090 0.014 0.000 1.257 128 c CA 0.465 56.803 56.329 0.015 0.000 1.695 128 c CB -0.740 41.779 42.510 0.016 0.000 1.958 128 c HN 2.013 nan 8.230 nan 0.000 0.619 129 G N 1.672 110.482 108.800 0.016 0.000 2.198 129 G HA2 -0.193 3.769 3.960 0.002 0.000 0.260 129 G HA3 -0.193 3.769 3.960 0.002 0.000 0.260 129 G C 0.128 175.038 174.900 0.016 0.000 1.025 129 G CA 0.688 45.797 45.100 0.015 0.000 0.769 129 G HN 0.824 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.121 4.120 0.002 0.000 0.244 130 V CA 0.000 62.314 62.300 0.023 0.000 1.235 130 V CB 0.000 31.838 31.823 0.026 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556