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 1gev_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcETAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV 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 0.000 176.568 176.600 -0.054 0.000 0.988 1 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 1 K CB 0.000 32.343 32.500 -0.262 0.000 1.064 2 V N 5.047 124.920 119.914 -0.069 0.000 2.275 2 V HA 0.382 4.505 4.120 0.005 0.000 0.272 2 V C -0.280 175.831 176.094 0.029 0.000 1.028 2 V CA -0.595 61.727 62.300 0.036 0.000 0.810 2 V CB -0.135 31.706 31.823 0.031 0.000 1.043 2 V HN 0.582 nan 8.190 nan 0.000 0.453 3 F N 2.122 122.076 119.950 0.007 0.000 2.539 3 F HA 0.178 4.708 4.527 0.004 0.000 0.340 3 F C 1.307 177.059 175.800 -0.081 0.000 1.185 3 F CA 0.309 58.274 58.000 -0.058 0.000 1.333 3 F CB 0.573 39.498 39.000 -0.125 0.000 1.152 3 F HN 0.429 nan 8.300 nan 0.000 0.602 4 E N 1.482 121.734 120.200 0.087 0.000 2.283 4 E HA 0.176 4.529 4.350 0.005 0.000 0.271 4 E C 0.907 177.397 176.600 -0.183 0.000 1.031 4 E CA -0.674 55.720 56.400 -0.010 0.000 0.868 4 E CB 1.360 31.056 29.700 -0.006 0.000 1.094 4 E HN 0.552 nan 8.360 nan 0.000 0.401 5 R N 1.516 121.874 120.500 -0.236 0.000 2.179 5 R HA -0.270 4.073 4.340 0.005 0.000 0.238 5 R C 1.820 177.955 176.300 -0.275 0.000 1.119 5 R CA 2.700 58.569 56.100 -0.384 0.000 0.915 5 R CB -0.691 29.562 30.300 -0.077 0.000 0.870 5 R HN 0.689 nan 8.270 nan 0.000 0.432 6 c N 0.569 119.096 118.600 -0.120 0.000 2.419 6 c HA -0.056 4.517 4.570 0.005 0.000 0.281 6 c C 2.579 176.626 174.090 -0.072 0.000 1.336 6 c CA 0.948 57.232 56.329 -0.074 0.000 1.770 6 c CB -1.032 41.458 42.510 -0.033 0.000 1.929 6 c HN 0.677 nan 8.230 nan 0.000 0.509 7 E N 0.648 120.814 120.200 -0.056 0.000 2.106 7 E HA -0.181 4.172 4.350 0.005 0.000 0.192 7 E C 1.916 178.490 176.600 -0.042 0.000 0.984 7 E CA 1.612 58.026 56.400 0.024 0.000 0.806 7 E CB -0.021 29.755 29.700 0.127 0.000 0.750 7 E HN 0.608 nan 8.360 nan 0.000 0.458 8 T N 0.698 115.115 114.554 -0.228 0.000 2.737 8 T HA -0.105 4.248 4.350 0.005 0.000 0.265 8 T C 1.927 176.447 174.700 -0.299 0.000 1.038 8 T CA 1.252 63.060 62.100 -0.487 0.000 1.144 8 T CB -0.335 68.132 68.868 -0.669 0.000 0.866 8 T HN 0.319 nan 8.240 nan 0.000 0.434 9 A N 1.860 124.566 122.820 -0.190 0.000 1.908 9 A HA -0.169 4.154 4.320 0.005 0.000 0.218 9 A C 2.397 179.944 177.584 -0.062 0.000 1.181 9 A CA 1.543 53.530 52.037 -0.082 0.000 0.627 9 A CB -0.487 18.494 19.000 -0.031 0.000 0.818 9 A HN 0.420 nan 8.150 nan 0.000 0.445 10 R N -1.347 119.116 120.500 -0.061 0.000 2.119 10 R HA -0.025 4.318 4.340 0.005 0.000 0.222 10 R C 2.154 178.424 176.300 -0.050 0.000 1.088 10 R CA 1.510 57.588 56.100 -0.036 0.000 0.984 10 R CB -0.470 29.820 30.300 -0.015 0.000 0.884 10 R HN 0.529 nan 8.270 nan 0.000 0.447 11 T N 1.537 116.039 114.554 -0.086 0.000 2.821 11 T HA -0.037 4.316 4.350 0.005 0.000 0.267 11 T C 1.869 176.486 174.700 -0.138 0.000 1.046 11 T CA 0.863 62.902 62.100 -0.103 0.000 1.139 11 T CB -0.034 68.729 68.868 -0.174 0.000 0.871 11 T HN 0.105 nan 8.240 nan 0.000 0.454 12 L N 0.482 121.605 121.223 -0.167 0.000 2.072 12 L HA 0.003 4.346 4.340 0.005 0.000 0.205 12 L C 2.731 179.532 176.870 -0.115 0.000 1.079 12 L CA 1.180 55.923 54.840 -0.162 0.000 0.752 12 L CB -0.362 41.615 42.059 -0.136 0.000 0.906 12 L HN 0.167 nan 8.230 nan 0.000 0.436 13 K N 0.233 120.596 120.400 -0.061 0.000 2.097 13 K HA -0.213 4.110 4.320 0.005 0.000 0.206 13 K C 2.295 178.878 176.600 -0.027 0.000 1.049 13 K CA 1.288 57.561 56.287 -0.023 0.000 0.933 13 K CB 0.062 32.562 32.500 0.000 0.000 0.717 13 K HN 0.073 nan 8.250 nan 0.000 0.442 14 R N 0.303 120.782 120.500 -0.036 0.000 2.115 14 R HA 0.024 4.367 4.340 0.005 0.000 0.230 14 R C 1.782 178.058 176.300 -0.039 0.000 1.111 14 R CA 0.823 56.907 56.100 -0.027 0.000 0.976 14 R CB 0.029 30.316 30.300 -0.022 0.000 0.870 14 R HN 0.186 nan 8.270 nan 0.000 0.445 15 L N -0.364 120.817 121.223 -0.071 0.000 2.627 15 L HA 0.172 4.515 4.340 0.005 0.000 0.233 15 L C 0.811 177.618 176.870 -0.104 0.000 1.144 15 L CA 0.460 55.244 54.840 -0.093 0.000 0.892 15 L CB 0.257 42.238 42.059 -0.130 0.000 1.039 15 L HN 0.512 nan 8.230 nan 0.000 0.442 16 G N -0.619 108.143 108.800 -0.063 0.000 2.149 16 G HA2 -0.276 3.687 3.960 0.005 0.000 0.235 16 G HA3 -0.276 3.687 3.960 0.005 0.000 0.235 16 G C 0.766 175.663 174.900 -0.005 0.000 1.018 16 G CA 0.208 45.300 45.100 -0.014 0.000 0.728 16 G HN 0.146 nan 8.290 nan 0.000 0.508 17 M N 0.005 119.548 119.600 -0.095 0.000 2.435 17 M HA 0.133 4.616 4.480 0.005 0.000 0.265 17 M C 0.926 177.347 176.300 0.203 0.000 1.104 17 M CA 0.260 55.474 55.300 -0.143 0.000 1.140 17 M CB -0.551 31.683 32.600 -0.610 0.000 1.372 17 M HN 0.256 nan 8.290 nan 0.000 0.456 18 D N 1.423 121.916 120.400 0.155 0.000 2.402 18 D HA 0.237 4.880 4.640 0.005 0.000 0.268 18 D C 1.197 177.619 176.300 0.203 0.000 1.294 18 D CA 1.451 55.569 54.000 0.197 0.000 0.945 18 D CB -0.007 40.863 40.800 0.116 0.000 1.112 18 D HN 0.593 nan 8.370 nan 0.000 0.517 19 G N 3.650 112.592 108.800 0.236 0.000 2.159 19 G HA2 -0.341 3.622 3.960 0.005 0.000 0.256 19 G HA3 -0.341 3.622 3.960 0.005 0.000 0.256 19 G C 0.304 175.302 174.900 0.164 0.000 0.977 19 G CA 0.152 45.342 45.100 0.149 0.000 0.652 19 G HN 0.613 nan 8.290 nan 0.000 0.531 20 Y N 2.560 122.988 120.300 0.212 0.000 2.745 20 Y HA 0.324 4.877 4.550 0.005 0.000 0.335 20 Y C 1.452 177.437 175.900 0.141 0.000 1.212 20 Y CA 0.576 58.789 58.100 0.189 0.000 1.535 20 Y CB 0.289 38.896 38.460 0.245 0.000 1.220 20 Y HN 0.352 nan 8.280 nan 0.000 0.531 21 R N 4.039 124.327 120.500 -0.353 0.000 3.525 21 R HA -0.201 4.142 4.340 0.005 0.000 0.276 21 R C 0.996 177.229 176.300 -0.112 0.000 1.116 21 R CA 0.918 56.879 56.100 -0.232 0.000 0.745 21 R CB -2.246 27.961 30.300 -0.155 0.000 1.185 21 R HN 1.425 nan 8.270 nan 0.000 0.454 22 G N -0.472 108.280 108.800 -0.080 0.000 2.184 22 G HA2 -0.333 3.630 3.960 0.005 0.000 0.264 22 G HA3 -0.333 3.630 3.960 0.005 0.000 0.264 22 G C 0.279 175.133 174.900 -0.078 0.000 0.975 22 G CA 0.399 45.461 45.100 -0.062 0.000 0.642 22 G HN 0.425 nan 8.290 nan 0.000 0.536 23 I N 2.732 123.243 120.570 -0.099 0.000 2.297 23 I HA 0.373 4.546 4.170 0.005 0.000 0.291 23 I C 1.227 177.266 176.117 -0.130 0.000 1.033 23 I CA -0.166 60.978 61.300 -0.259 0.000 1.253 23 I CB 1.257 38.862 38.000 -0.657 0.000 1.396 23 I HN 0.320 nan 8.210 nan 0.000 0.476 24 S N 5.360 121.011 115.700 -0.082 0.000 2.576 24 S HA 0.077 4.550 4.470 0.005 0.000 0.272 24 S C 0.968 175.636 174.600 0.114 0.000 1.352 24 S CA -0.623 57.602 58.200 0.042 0.000 1.021 24 S CB 1.127 64.356 63.200 0.048 0.000 0.887 24 S HN 0.624 nan 8.310 nan 0.000 0.542 25 L N 1.890 123.243 121.223 0.217 0.000 2.131 25 L HA 0.042 4.385 4.340 0.005 0.000 0.210 25 L C 2.617 179.623 176.870 0.227 0.000 1.092 25 L CA 2.107 57.123 54.840 0.294 0.000 0.759 25 L CB -1.218 40.954 42.059 0.188 0.000 0.903 25 L HN 0.962 nan 8.230 nan 0.000 0.435 26 A N -0.738 122.178 122.820 0.160 0.000 1.933 26 A HA -0.203 4.120 4.320 0.005 0.000 0.218 26 A C 2.125 179.760 177.584 0.085 0.000 1.175 26 A CA 1.774 53.904 52.037 0.154 0.000 0.628 26 A CB -0.649 18.450 19.000 0.165 0.000 0.814 26 A HN 0.556 nan 8.150 nan 0.000 0.444 27 N N -0.939 117.803 118.700 0.070 0.000 2.106 27 N HA -0.162 4.580 4.740 0.005 0.000 0.188 27 N C 1.638 177.165 175.510 0.028 0.000 1.029 27 N CA 1.397 54.490 53.050 0.072 0.000 0.848 27 N CB -0.445 38.023 38.487 -0.032 0.000 1.007 27 N HN 0.765 nan 8.380 nan 0.000 0.423 28 W N 1.121 122.419 121.300 -0.004 0.000 2.358 28 W HA -0.025 4.638 4.660 0.004 0.000 0.303 28 W C 2.442 178.994 176.519 0.054 0.000 1.208 28 W CA 0.158 57.480 57.345 -0.038 0.000 1.274 28 W CB -0.140 29.295 29.460 -0.041 0.000 1.138 28 W HN 0.019 nan 8.180 nan 0.000 0.515 29 M N -0.594 119.165 119.600 0.266 0.000 2.067 29 M HA -0.225 4.258 4.480 0.005 0.000 0.260 29 M C 2.307 178.602 176.300 -0.008 0.000 1.069 29 M CA 1.446 56.857 55.300 0.185 0.000 1.117 29 M CB -1.966 30.745 32.600 0.186 0.000 1.334 29 M HN 0.209 nan 8.290 nan 0.000 0.407 30 c N 0.747 119.122 118.600 -0.376 0.000 2.401 30 c HA -0.193 4.380 4.570 0.005 0.000 0.276 30 c C 2.836 176.904 174.090 -0.038 0.000 1.233 30 c CA 1.148 57.077 56.329 -0.667 0.000 1.753 30 c CB -1.336 40.778 42.510 -0.661 0.000 2.029 30 c HN 0.544 nan 8.230 nan 0.000 0.478 31 L N 2.004 123.285 121.223 0.097 0.000 2.017 31 L HA 0.038 4.380 4.340 0.005 0.000 0.208 31 L C 2.647 179.567 176.870 0.083 0.000 1.073 31 L CA 2.742 57.664 54.840 0.137 0.000 0.745 31 L CB -1.000 41.071 42.059 0.021 0.000 0.894 31 L HN 0.353 nan 8.230 nan 0.000 0.432 32 A N -0.668 122.208 122.820 0.093 0.000 1.969 32 A HA -0.206 4.117 4.320 0.005 0.000 0.218 32 A C 2.286 179.692 177.584 -0.297 0.000 1.169 32 A CA 1.717 53.710 52.037 -0.074 0.000 0.635 32 A CB -0.578 18.362 19.000 -0.100 0.000 0.810 32 A HN 0.491 nan 8.150 nan 0.000 0.445 33 K N -0.722 119.426 120.400 -0.421 0.000 2.026 33 K HA -0.155 4.168 4.320 0.005 0.000 0.208 33 K C 1.502 177.677 176.600 -0.708 0.000 1.048 33 K CA 1.842 57.583 56.287 -0.910 0.000 0.929 33 K CB -0.617 31.532 32.500 -0.584 0.000 0.713 33 K HN 0.616 nan 8.250 nan 0.000 0.439 34 W N 0.974 122.184 121.300 -0.150 0.000 2.576 34 W HA 0.102 4.763 4.660 0.002 0.000 0.270 34 W C 2.055 178.540 176.519 -0.056 0.000 1.255 34 W CA 0.142 57.441 57.345 -0.077 0.000 1.314 34 W CB 0.251 29.690 29.460 -0.034 0.000 1.101 34 W HN 0.076 nan 8.180 nan 0.000 0.595 35 E N -0.183 120.078 120.200 0.102 0.000 2.072 35 E HA -0.117 4.236 4.350 0.005 0.000 0.190 35 E C 1.898 178.514 176.600 0.027 0.000 0.982 35 E CA 1.842 58.297 56.400 0.093 0.000 0.803 35 E CB -0.356 29.392 29.700 0.079 0.000 0.755 35 E HN 0.327 nan 8.360 nan 0.000 0.453 36 S N -2.859 112.794 115.700 -0.078 0.000 2.733 36 S HA 0.319 4.792 4.470 0.005 0.000 0.270 36 S C 1.242 175.751 174.600 -0.151 0.000 1.062 36 S CA 0.417 58.569 58.200 -0.080 0.000 1.256 36 S CB 1.000 64.164 63.200 -0.059 0.000 1.187 36 S HN 0.235 nan 8.310 nan 0.000 0.666 37 G N 1.420 110.024 108.800 -0.328 0.000 2.198 37 G HA2 -0.314 3.649 3.960 0.005 0.000 0.257 37 G HA3 -0.314 3.649 3.960 0.005 0.000 0.257 37 G C 0.247 174.946 174.900 -0.336 0.000 1.042 37 G CA 0.029 44.862 45.100 -0.445 0.000 0.791 37 G HN 1.023 nan 8.290 nan 0.000 0.502 38 Y N -3.031 117.218 120.300 -0.085 0.000 4.032 38 Y HA -0.245 4.308 4.550 0.006 0.000 0.230 38 Y C 0.920 176.839 175.900 0.032 0.000 1.202 38 Y CA 0.563 58.632 58.100 -0.052 0.000 1.878 38 Y CB -1.791 36.672 38.460 0.006 0.000 1.586 38 Y HN 0.611 nan 8.280 nan 0.000 0.673 39 N N 0.999 119.750 118.700 0.085 0.000 2.444 39 N HA 0.235 4.978 4.740 0.005 0.000 0.262 39 N C 0.837 176.385 175.510 0.063 0.000 0.974 39 N CA 0.207 53.304 53.050 0.079 0.000 0.933 39 N CB 1.312 39.819 38.487 0.034 0.000 1.137 39 N HN 0.201 nan 8.380 nan 0.000 0.498 40 T N 1.176 115.788 114.554 0.096 0.000 2.995 40 T HA -0.112 4.241 4.350 0.005 0.000 0.269 40 T C 1.099 175.848 174.700 0.082 0.000 1.091 40 T CA 0.879 63.031 62.100 0.086 0.000 1.128 40 T CB -0.133 68.809 68.868 0.124 0.000 0.891 40 T HN 0.679 nan 8.240 nan 0.000 0.492 41 R N 1.193 121.734 120.500 0.069 0.000 2.466 41 R HA 0.700 5.043 4.340 0.005 0.000 0.279 41 R C 0.698 177.041 176.300 0.072 0.000 0.976 41 R CA -0.116 56.030 56.100 0.076 0.000 1.081 41 R CB -0.223 30.110 30.300 0.056 0.000 1.215 41 R HN 0.308 nan 8.270 nan 0.000 0.546 42 A N 1.392 124.250 122.820 0.063 0.000 2.462 42 A HA 0.411 4.734 4.320 0.005 0.000 0.243 42 A C 0.153 177.768 177.584 0.051 0.000 1.076 42 A CA 0.362 52.427 52.037 0.047 0.000 0.773 42 A CB 0.210 19.231 19.000 0.036 0.000 1.010 42 A HN 0.506 nan 8.150 nan 0.000 0.493 43 T N -0.169 114.395 114.554 0.018 0.000 2.982 43 T HA 0.615 4.968 4.350 0.005 0.000 0.321 43 T C -1.016 173.666 174.700 -0.030 0.000 1.229 43 T CA -0.922 61.150 62.100 -0.048 0.000 1.044 43 T CB 1.185 70.009 68.868 -0.072 0.000 1.184 43 T HN 0.581 nan 8.240 nan 0.000 0.477 44 N N 0.706 119.372 118.700 -0.056 0.000 2.480 44 N HA 0.395 5.138 4.740 0.005 0.000 0.289 44 N C -1.852 173.663 175.510 0.008 0.000 1.073 44 N CA -0.696 52.355 53.050 0.000 0.000 0.885 44 N CB 1.845 40.344 38.487 0.019 0.000 1.421 44 N HN 0.748 nan 8.380 nan 0.000 0.503 45 Y N 2.310 122.570 120.300 -0.067 0.000 2.316 45 Y HA 0.330 4.883 4.550 0.004 0.000 0.331 45 Y C -0.474 175.411 175.900 -0.025 0.000 1.083 45 Y CA -0.516 57.549 58.100 -0.059 0.000 1.206 45 Y CB 0.701 39.135 38.460 -0.044 0.000 1.195 45 Y HN 0.448 nan 8.280 nan 0.000 0.497 46 N N 5.855 124.093 118.700 -0.771 0.000 2.609 46 N HA 0.206 4.949 4.740 0.005 0.000 0.234 46 N C 0.261 175.221 175.510 -0.917 0.000 1.001 46 N CA 0.188 52.889 53.050 -0.582 0.000 0.926 46 N CB 1.741 40.049 38.487 -0.299 0.000 1.130 46 N HN 0.873 nan 8.380 nan 0.000 0.510 47 A N 1.874 124.272 122.820 -0.703 0.000 2.070 47 A HA -0.036 4.287 4.320 0.005 0.000 0.220 47 A C 2.073 179.549 177.584 -0.181 0.000 1.159 47 A CA 1.653 53.468 52.037 -0.369 0.000 0.656 47 A CB -0.487 18.495 19.000 -0.031 0.000 0.800 47 A HN 0.609 nan 8.150 nan 0.000 0.453 48 G N 0.387 109.085 108.800 -0.170 0.000 2.442 48 G HA2 -0.206 3.757 3.960 0.005 0.000 0.219 48 G HA3 -0.206 3.757 3.960 0.005 0.000 0.219 48 G C 0.984 175.835 174.900 -0.083 0.000 1.141 48 G CA 1.436 46.480 45.100 -0.093 0.000 0.763 48 G HN 0.708 nan 8.290 nan 0.000 0.554 49 D N -1.663 118.663 120.400 -0.123 0.000 2.594 49 D HA 0.032 4.675 4.640 0.005 0.000 0.256 49 D C 0.479 176.728 176.300 -0.084 0.000 1.393 49 D CA -0.594 53.355 54.000 -0.085 0.000 0.797 49 D CB -0.455 40.302 40.800 -0.071 0.000 1.110 49 D HN 0.256 nan 8.370 nan 0.000 0.495 50 R N 0.434 120.862 120.500 -0.120 0.000 3.251 50 R HA -0.155 4.188 4.340 0.005 0.000 0.249 50 R C -0.179 176.169 176.300 0.079 0.000 0.949 50 R CA 1.051 57.167 56.100 0.028 0.000 0.645 50 R CB -2.704 27.686 30.300 0.149 0.000 1.065 50 R HN 0.524 nan 8.270 nan 0.000 0.452 51 S N -1.633 114.029 115.700 -0.064 0.000 2.709 51 S HA 0.804 5.277 4.470 0.005 0.000 0.302 51 S C -0.158 174.469 174.600 0.046 0.000 1.127 51 S CA -0.719 57.497 58.200 0.027 0.000 0.905 51 S CB 2.935 66.111 63.200 -0.041 0.000 1.151 51 S HN 0.115 nan 8.310 nan 0.000 0.510 52 T N 1.479 116.079 114.554 0.076 0.000 2.912 52 T HA 0.511 4.864 4.350 0.005 0.000 0.299 52 T C -1.888 172.687 174.700 -0.207 0.000 1.052 52 T CA -0.736 61.304 62.100 -0.101 0.000 0.996 52 T CB 1.451 70.142 68.868 -0.295 0.000 1.070 52 T HN 0.620 nan 8.240 nan 0.000 0.465 53 D N 1.673 121.953 120.400 -0.199 0.000 2.225 53 D HA 0.406 5.049 4.640 0.005 0.000 0.248 53 D C -0.831 175.368 176.300 -0.168 0.000 1.096 53 D CA 0.066 54.053 54.000 -0.022 0.000 0.863 53 D CB 0.980 41.825 40.800 0.076 0.000 1.156 53 D HN 0.424 nan 8.370 nan 0.000 0.450 54 Y N 0.211 120.617 120.300 0.177 0.000 2.446 54 Y HA 0.493 5.047 4.550 0.006 0.000 0.345 54 Y C 1.196 177.185 175.900 0.148 0.000 0.984 54 Y CA -0.422 57.768 58.100 0.149 0.000 1.058 54 Y CB 2.105 40.650 38.460 0.141 0.000 1.220 54 Y HN 0.639 nan 8.280 nan 0.000 0.455 55 G N 1.910 110.873 108.800 0.273 0.000 2.697 55 G HA2 -0.334 3.629 3.960 0.005 0.000 0.240 55 G HA3 -0.334 3.629 3.960 0.005 0.000 0.240 55 G C 0.713 175.654 174.900 0.068 0.000 1.346 55 G CA 0.140 45.338 45.100 0.164 0.000 0.887 55 G HN 0.898 nan 8.290 nan 0.000 0.569 56 I N -0.645 119.890 120.570 -0.059 0.000 2.423 56 I HA 0.033 4.206 4.170 0.005 0.000 0.254 56 I C 1.952 177.820 176.117 -0.416 0.000 1.151 56 I CA 1.776 62.906 61.300 -0.283 0.000 1.421 56 I CB -0.140 37.582 38.000 -0.464 0.000 1.079 56 I HN 0.393 nan 8.210 nan 0.000 0.431 57 F N 0.172 120.154 119.950 0.053 0.000 2.653 57 F HA 0.205 4.735 4.527 0.006 0.000 0.304 57 F C 0.594 176.521 175.800 0.213 0.000 1.092 57 F CA -0.507 57.506 58.000 0.022 0.000 1.279 57 F CB 0.264 39.264 39.000 0.001 0.000 1.044 57 F HN -0.065 nan 8.300 nan 0.000 0.564 58 Q N 1.281 121.279 119.800 0.329 0.000 2.439 58 Q HA -0.207 4.136 4.340 0.005 0.000 0.325 58 Q C -0.227 176.047 176.000 0.457 0.000 1.372 58 Q CA 0.677 56.681 55.803 0.335 0.000 0.909 58 Q CB -1.882 27.022 28.738 0.277 0.000 1.167 58 Q HN 0.526 nan 8.270 nan 0.000 0.418 59 I N 0.911 121.766 120.570 0.475 0.000 2.529 59 I HA 0.056 4.229 4.170 0.005 0.000 0.284 59 I C 1.311 177.696 176.117 0.446 0.000 1.082 59 I CA 0.011 61.572 61.300 0.434 0.000 1.406 59 I CB 0.565 38.781 38.000 0.360 0.000 1.405 59 I HN 0.150 nan 8.210 nan 0.000 0.548 60 N N 3.579 122.552 118.700 0.455 0.000 2.472 60 N HA 0.017 4.760 4.740 0.005 0.000 0.277 60 N C 1.018 176.751 175.510 0.372 0.000 1.081 60 N CA -0.141 53.150 53.050 0.402 0.000 0.973 60 N CB 1.293 39.987 38.487 0.346 0.000 1.105 60 N HN 0.711 nan 8.380 nan 0.000 0.470 61 S N 3.499 119.382 115.700 0.305 0.000 2.469 61 S HA -0.168 4.305 4.470 0.005 0.000 0.238 61 S C 1.741 176.331 174.600 -0.016 0.000 0.998 61 S CA 0.628 58.956 58.200 0.212 0.000 0.957 61 S CB -0.063 63.324 63.200 0.311 0.000 0.764 61 S HN 0.715 nan 8.310 nan 0.000 0.514 62 R N 0.158 120.543 120.500 -0.192 0.000 2.115 62 R HA -0.011 4.332 4.340 0.005 0.000 0.226 62 R C 1.248 177.126 176.300 -0.703 0.000 1.100 62 R CA 1.514 57.292 56.100 -0.537 0.000 0.980 62 R CB -0.152 29.607 30.300 -0.902 0.000 0.875 62 R HN 0.643 nan 8.270 nan 0.000 0.445 63 Y N -3.533 116.574 120.300 -0.322 0.000 2.638 63 Y HA 0.160 4.713 4.550 0.005 0.000 0.275 63 Y C 1.255 176.625 175.900 -0.883 0.000 1.122 63 Y CA -0.507 57.143 58.100 -0.751 0.000 1.266 63 Y CB 0.029 37.751 38.460 -1.231 0.000 1.317 63 Y HN 0.003 nan 8.280 nan 0.000 0.501 64 W N 0.188 121.554 121.300 0.110 0.000 2.683 64 W HA 0.275 4.937 4.660 0.004 0.000 0.267 64 W C 0.464 176.977 176.519 -0.009 0.000 1.243 64 W CA -0.186 57.180 57.345 0.036 0.000 1.380 64 W CB 0.123 29.617 29.460 0.057 0.000 1.063 64 W HN -0.001 nan 8.180 nan 0.000 0.599 65 c N -0.236 118.462 118.600 0.164 0.000 2.898 65 c HA 0.643 5.216 4.570 0.005 0.000 0.304 65 c C -0.570 173.519 174.090 -0.003 0.000 1.237 65 c CA -1.377 54.985 56.329 0.055 0.000 1.529 65 c CB 0.969 43.488 42.510 0.016 0.000 2.021 65 c HN 0.160 nan 8.230 nan 0.000 0.474 66 N N 1.348 120.031 118.700 -0.028 0.000 2.422 66 N HA 0.410 5.153 4.740 0.005 0.000 0.266 66 N C 0.204 175.690 175.510 -0.041 0.000 1.007 66 N CA -0.054 52.980 53.050 -0.026 0.000 0.941 66 N CB 0.957 39.436 38.487 -0.014 0.000 1.115 66 N HN 0.860 nan 8.380 nan 0.000 0.492 67 D N 2.178 122.572 120.400 -0.009 0.000 2.431 67 D HA 0.192 4.835 4.640 0.005 0.000 0.213 67 D C 1.180 177.499 176.300 0.031 0.000 1.130 67 D CA 0.233 54.239 54.000 0.008 0.000 0.834 67 D CB -0.348 40.512 40.800 0.100 0.000 0.985 67 D HN 0.671 nan 8.370 nan 0.000 0.504 68 G N 2.091 110.902 108.800 0.018 0.000 2.353 68 G HA2 -0.436 3.527 3.960 0.005 0.000 0.258 68 G HA3 -0.436 3.527 3.960 0.005 0.000 0.258 68 G C 1.011 175.925 174.900 0.024 0.000 1.013 68 G CA 0.900 46.010 45.100 0.017 0.000 0.622 68 G HN 0.605 nan 8.290 nan 0.000 0.535 69 K N -0.116 120.309 120.400 0.042 0.000 2.374 69 K HA 0.361 4.684 4.320 0.005 0.000 0.202 69 K C 0.045 176.677 176.600 0.054 0.000 1.040 69 K CA 0.414 56.728 56.287 0.044 0.000 1.085 69 K CB 0.479 33.007 32.500 0.046 0.000 0.873 69 K HN 0.208 nan 8.250 nan 0.000 0.539 70 T N 4.130 118.711 114.554 0.046 0.000 2.728 70 T HA 0.252 4.605 4.350 0.005 0.000 0.296 70 T C -2.596 172.099 174.700 -0.009 0.000 0.940 70 T CA -1.489 60.627 62.100 0.027 0.000 1.013 70 T CB 1.197 70.070 68.868 0.010 0.000 0.912 70 T HN 0.008 nan 8.240 nan 0.000 0.484 71 P HA 0.206 nan 4.420 nan 0.000 0.262 71 P C 0.945 178.219 177.300 -0.044 0.000 1.199 71 P CA 0.505 63.593 63.100 -0.019 0.000 0.763 71 P CB 0.165 31.859 31.700 -0.010 0.000 0.790 72 G N 2.598 111.373 108.800 -0.040 0.000 2.356 72 G HA2 -0.082 3.881 3.960 0.005 0.000 0.296 72 G HA3 -0.082 3.881 3.960 0.005 0.000 0.296 72 G C 0.428 175.276 174.900 -0.087 0.000 1.022 72 G CA 0.074 45.143 45.100 -0.052 0.000 0.961 72 G HN 0.807 nan 8.290 nan 0.000 0.510 73 A N -1.345 121.417 122.820 -0.096 0.000 2.252 73 A HA 0.979 5.302 4.320 0.005 0.000 0.305 73 A C 0.673 178.182 177.584 -0.124 0.000 1.097 73 A CA 0.093 52.041 52.037 -0.149 0.000 0.849 73 A CB 1.484 20.405 19.000 -0.132 0.000 1.142 73 A HN 1.806 nan 8.150 nan 0.000 0.499 74 V N -1.844 117.973 119.914 -0.162 0.000 3.158 74 V HA 0.719 4.842 4.120 0.005 0.000 0.315 74 V C -0.395 175.608 176.094 -0.152 0.000 1.148 74 V CA -0.887 61.330 62.300 -0.139 0.000 1.042 74 V CB 1.992 33.729 31.823 -0.144 0.000 1.101 74 V HN 0.776 nan 8.190 nan 0.000 0.448 75 N N -0.004 118.599 118.700 -0.161 0.000 2.723 75 N HA 0.506 5.249 4.740 0.005 0.000 0.290 75 N C 0.650 175.941 175.510 -0.366 0.000 1.882 75 N CA 0.248 53.195 53.050 -0.171 0.000 0.851 75 N CB 0.924 39.356 38.487 -0.092 0.000 1.234 75 N HN 0.970 nan 8.380 nan 0.000 0.491 76 A N -0.383 122.248 122.820 -0.314 0.000 2.070 76 A HA -0.102 4.221 4.320 0.005 0.000 0.220 76 A C 1.847 179.309 177.584 -0.203 0.000 1.159 76 A CA 1.078 52.927 52.037 -0.313 0.000 0.656 76 A CB -0.412 18.425 19.000 -0.273 0.000 0.800 76 A HN 0.613 nan 8.150 nan 0.000 0.453 77 c N -2.142 116.445 118.600 -0.021 0.000 2.696 77 c HA 0.252 4.825 4.570 0.005 0.000 0.264 77 c C 0.691 174.821 174.090 0.067 0.000 1.288 77 c CA 0.140 56.523 56.329 0.090 0.000 1.717 77 c CB -1.760 40.857 42.510 0.179 0.000 1.893 77 c HN 0.818 nan 8.230 nan 0.000 0.577 78 H N -0.771 118.347 119.070 0.081 0.000 2.756 78 H HA -0.143 4.416 4.556 0.005 0.000 0.315 78 H C -0.478 174.872 175.328 0.037 0.000 1.210 78 H CA 0.415 56.490 56.048 0.046 0.000 1.150 78 H CB -1.725 28.061 29.762 0.039 0.000 1.463 78 H HN 0.456 nan 8.280 nan 0.000 0.427 79 L N -0.475 120.802 121.223 0.090 0.000 2.393 79 L HA 0.478 4.820 4.340 0.005 0.000 0.260 79 L C 0.290 177.169 176.870 0.014 0.000 1.002 79 L CA -0.964 53.910 54.840 0.056 0.000 0.818 79 L CB 2.154 44.244 42.059 0.052 0.000 1.369 79 L HN 0.197 nan 8.230 nan 0.000 0.412 80 S N -0.460 115.235 115.700 -0.009 0.000 2.584 80 S HA 0.111 4.584 4.470 0.005 0.000 0.273 80 S C 1.033 175.565 174.600 -0.113 0.000 1.311 80 S CA -0.660 57.511 58.200 -0.050 0.000 1.034 80 S CB 1.116 64.294 63.200 -0.038 0.000 0.939 80 S HN 0.713 nan 8.310 nan 0.000 0.513 81 c N 3.373 121.835 118.600 -0.230 0.000 2.422 81 c HA -0.012 4.561 4.570 0.005 0.000 0.286 81 c C 2.999 176.846 174.090 -0.405 0.000 1.412 81 c CA 0.975 56.997 56.329 -0.511 0.000 1.786 81 c CB -1.998 39.839 42.510 -1.122 0.000 1.835 81 c HN 0.997 nan 8.230 nan 0.000 0.533 82 S N 1.141 116.719 115.700 -0.203 0.000 2.382 82 S HA -0.134 4.338 4.470 0.005 0.000 0.228 82 S C 2.090 176.664 174.600 -0.043 0.000 1.027 82 S CA 1.509 59.657 58.200 -0.086 0.000 0.991 82 S CB -0.270 62.906 63.200 -0.040 0.000 0.823 82 S HN 0.640 nan 8.310 nan 0.000 0.469 83 A N 1.243 124.039 122.820 -0.040 0.000 2.024 83 A HA 0.036 4.359 4.320 0.005 0.000 0.220 83 A C 1.970 179.566 177.584 0.020 0.000 1.164 83 A CA 1.321 53.357 52.037 -0.002 0.000 0.643 83 A CB -0.682 18.321 19.000 0.006 0.000 0.806 83 A HN 0.617 nan 8.150 nan 0.000 0.451 84 L N -1.021 120.209 121.223 0.011 0.000 2.599 84 L HA 0.118 4.461 4.340 0.005 0.000 0.230 84 L C 0.969 177.906 176.870 0.112 0.000 1.141 84 L CA 0.157 55.043 54.840 0.077 0.000 0.877 84 L CB -0.148 41.978 42.059 0.111 0.000 1.009 84 L HN 0.320 nan 8.230 nan 0.000 0.447 85 L N -0.758 120.516 121.223 0.085 0.000 2.910 85 L HA 0.213 4.556 4.340 0.005 0.000 0.252 85 L C 0.442 177.354 176.870 0.070 0.000 1.195 85 L CA -0.156 54.745 54.840 0.102 0.000 1.003 85 L CB 0.270 42.402 42.059 0.121 0.000 1.328 85 L HN 0.268 nan 8.230 nan 0.000 0.540 86 Q N -0.180 119.657 119.800 0.061 0.000 2.312 86 Q HA 0.057 4.399 4.340 0.005 0.000 0.236 86 Q C 0.099 176.135 176.000 0.060 0.000 0.965 86 Q CA -0.472 55.360 55.803 0.049 0.000 0.894 86 Q CB 1.388 30.151 28.738 0.042 0.000 1.225 86 Q HN 0.010 nan 8.270 nan 0.000 0.478 87 D N 0.175 120.597 120.400 0.037 0.000 2.183 87 D HA -0.091 4.552 4.640 0.005 0.000 0.203 87 D C 0.118 176.474 176.300 0.092 0.000 0.969 87 D CA 0.883 54.896 54.000 0.022 0.000 0.842 87 D CB 0.121 40.893 40.800 -0.047 0.000 0.957 87 D HN 0.347 nan 8.370 nan 0.000 0.484 88 N N 1.121 119.867 118.700 0.077 0.000 2.458 88 N HA 0.034 4.777 4.740 0.005 0.000 0.270 88 N C 0.773 176.341 175.510 0.098 0.000 1.102 88 N CA -0.078 53.030 53.050 0.097 0.000 0.967 88 N CB 0.917 39.435 38.487 0.052 0.000 1.078 88 N HN 0.108 nan 8.380 nan 0.000 0.471 89 I N 1.268 121.901 120.570 0.105 0.000 3.861 89 I HA 0.225 4.398 4.170 0.005 0.000 0.329 89 I C 1.528 177.655 176.117 0.017 0.000 1.321 89 I CA -0.347 60.983 61.300 0.050 0.000 1.126 89 I CB 0.087 38.077 38.000 -0.017 0.000 1.018 89 I HN 0.328 nan 8.210 nan 0.000 0.407 90 A N 1.970 124.796 122.820 0.011 0.000 1.892 90 A HA -0.229 4.094 4.320 0.005 0.000 0.218 90 A C 1.888 179.464 177.584 -0.014 0.000 1.188 90 A CA 2.348 54.377 52.037 -0.014 0.000 0.631 90 A CB -0.596 18.400 19.000 -0.007 0.000 0.822 90 A HN 0.480 nan 8.150 nan 0.000 0.447 91 D N -0.206 120.201 120.400 0.011 0.000 2.144 91 D HA -0.001 4.642 4.640 0.005 0.000 0.200 91 D C 2.232 178.550 176.300 0.030 0.000 0.978 91 D CA 1.445 55.456 54.000 0.018 0.000 0.833 91 D CB -0.440 40.377 40.800 0.029 0.000 0.961 91 D HN 0.431 nan 8.370 nan 0.000 0.470 92 A N 0.500 123.356 122.820 0.061 0.000 1.902 92 A HA -0.120 4.203 4.320 0.005 0.000 0.217 92 A C 2.490 180.127 177.584 0.089 0.000 1.181 92 A CA 1.072 53.187 52.037 0.129 0.000 0.623 92 A CB -0.691 18.421 19.000 0.187 0.000 0.818 92 A HN 0.145 nan 8.150 nan 0.000 0.443 93 V N -0.220 119.699 119.914 0.009 0.000 2.427 93 V HA -0.214 3.909 4.120 0.005 0.000 0.248 93 V C 3.024 178.951 176.094 -0.279 0.000 1.051 93 V CA 1.793 63.978 62.300 -0.191 0.000 1.048 93 V CB -1.056 30.645 31.823 -0.203 0.000 0.666 93 V HN 0.614 nan 8.190 nan 0.000 0.456 94 A N -1.243 121.482 122.820 -0.159 0.000 1.902 94 A HA -0.279 4.044 4.320 0.005 0.000 0.217 94 A C 2.410 179.923 177.584 -0.118 0.000 1.181 94 A CA 2.060 54.012 52.037 -0.141 0.000 0.623 94 A CB -1.146 17.819 19.000 -0.058 0.000 0.818 94 A HN 0.591 nan 8.150 nan 0.000 0.443 95 c N -0.837 117.724 118.600 -0.065 0.000 2.446 95 c HA 0.148 4.721 4.570 0.005 0.000 0.277 95 c C 3.195 177.196 174.090 -0.149 0.000 1.275 95 c CA 1.088 57.395 56.329 -0.037 0.000 1.727 95 c CB -1.283 41.254 42.510 0.045 0.000 2.010 95 c HN 0.671 nan 8.230 nan 0.000 0.486 96 A N 0.267 122.977 122.820 -0.182 0.000 1.933 96 A HA -0.195 4.128 4.320 0.005 0.000 0.218 96 A C 2.201 179.682 177.584 -0.171 0.000 1.175 96 A CA 1.863 53.786 52.037 -0.189 0.000 0.628 96 A CB -0.584 18.038 19.000 -0.630 0.000 0.814 96 A HN 0.763 nan 8.150 nan 0.000 0.444 97 K N -0.957 119.234 120.400 -0.348 0.000 2.097 97 K HA -0.174 4.149 4.320 0.005 0.000 0.206 97 K C 2.321 178.894 176.600 -0.044 0.000 1.049 97 K CA 1.505 57.566 56.287 -0.376 0.000 0.933 97 K CB -0.133 31.885 32.500 -0.802 0.000 0.717 97 K HN 0.367 nan 8.250 nan 0.000 0.442 98 R N 1.383 121.839 120.500 -0.074 0.000 2.073 98 R HA -0.099 4.244 4.340 0.005 0.000 0.234 98 R C 1.906 178.166 176.300 -0.066 0.000 1.134 98 R CA 1.391 57.503 56.100 0.020 0.000 0.952 98 R CB -0.819 29.529 30.300 0.080 0.000 0.850 98 R HN -0.052 nan 8.270 nan 0.000 0.433 99 V N 0.828 120.483 119.914 -0.432 0.000 2.252 99 V HA -0.258 3.865 4.120 0.005 0.000 0.249 99 V C 2.222 178.131 176.094 -0.310 0.000 1.056 99 V CA 2.023 63.791 62.300 -0.887 0.000 1.022 99 V CB -0.755 30.305 31.823 -1.272 0.000 0.641 99 V HN 0.484 nan 8.190 nan 0.000 0.445 100 V N -1.353 118.516 119.914 -0.074 0.000 3.444 100 V HA -0.004 4.119 4.120 0.005 0.000 0.271 100 V C 2.058 178.198 176.094 0.078 0.000 1.188 100 V CA 1.548 63.874 62.300 0.043 0.000 1.168 100 V CB -1.140 30.794 31.823 0.185 0.000 0.810 100 V HN 0.434 nan 8.190 nan 0.000 0.500 101 R N -0.023 120.533 120.500 0.093 0.000 2.297 101 R HA 0.114 4.457 4.340 0.005 0.000 0.197 101 R C 0.211 176.549 176.300 0.063 0.000 0.943 101 R CA 0.188 56.349 56.100 0.101 0.000 1.038 101 R CB 0.126 30.508 30.300 0.137 0.000 0.957 101 R HN 0.570 nan 8.270 nan 0.000 0.484 102 D N -0.551 119.883 120.400 0.056 0.000 2.387 102 D HA 0.117 4.760 4.640 0.005 0.000 0.251 102 D C -1.534 174.767 176.300 0.003 0.000 1.141 102 D CA -2.022 52.007 54.000 0.047 0.000 0.987 102 D CB 0.720 41.577 40.800 0.094 0.000 1.116 102 D HN -0.218 nan 8.370 nan 0.000 0.491 103 P HA -0.214 nan 4.420 nan 0.000 0.217 103 P C 1.027 178.307 177.300 -0.034 0.000 1.162 103 P CA 1.764 64.852 63.100 -0.020 0.000 0.901 103 P CB 0.206 31.894 31.700 -0.020 0.000 0.793 104 Q N -1.294 118.480 119.800 -0.043 0.000 2.226 104 Q HA -0.007 4.336 4.340 0.005 0.000 0.204 104 Q C 1.534 177.478 176.000 -0.093 0.000 0.975 104 Q CA 0.940 56.709 55.803 -0.056 0.000 0.866 104 Q CB -0.597 28.104 28.738 -0.061 0.000 0.915 104 Q HN 0.303 nan 8.270 nan 0.000 0.440 105 G N 1.239 109.981 108.800 -0.096 0.000 2.556 105 G HA2 -0.381 3.582 3.960 0.005 0.000 0.283 105 G HA3 -0.381 3.582 3.960 0.005 0.000 0.283 105 G C 0.515 175.304 174.900 -0.186 0.000 1.177 105 G CA 0.178 45.201 45.100 -0.129 0.000 0.978 105 G HN 0.332 nan 8.290 nan 0.000 0.554 106 I N 1.657 122.012 120.570 -0.359 0.000 2.614 106 I HA 0.074 4.247 4.170 0.005 0.000 0.258 106 I C 2.593 178.470 176.117 -0.400 0.000 1.189 106 I CA 1.692 62.675 61.300 -0.529 0.000 1.462 106 I CB -0.299 36.980 38.000 -1.202 0.000 1.092 106 I HN 0.478 nan 8.210 nan 0.000 0.442 107 R N 0.361 120.681 120.500 -0.300 0.000 2.303 107 R HA -0.081 4.262 4.340 0.005 0.000 0.225 107 R C 2.297 178.642 176.300 0.075 0.000 1.114 107 R CA 0.923 57.035 56.100 0.020 0.000 1.007 107 R CB -0.524 29.810 30.300 0.056 0.000 0.861 107 R HN 0.488 nan 8.270 nan 0.000 0.471 108 A N 0.534 123.328 122.820 -0.042 0.000 1.927 108 A HA -0.175 4.147 4.320 0.005 0.000 0.220 108 A C 0.362 177.875 177.584 -0.119 0.000 1.185 108 A CA 0.998 52.918 52.037 -0.195 0.000 0.639 108 A CB -0.381 18.275 19.000 -0.574 0.000 0.820 108 A HN 0.320 nan 8.150 nan 0.000 0.451 109 W N -0.164 121.155 121.300 0.030 0.000 2.331 109 W HA 0.390 5.053 4.660 0.004 0.000 0.306 109 W C 0.683 177.298 176.519 0.160 0.000 1.162 109 W CA -0.725 56.685 57.345 0.108 0.000 1.232 109 W CB 1.134 30.673 29.460 0.131 0.000 1.235 109 W HN 0.007 nan 8.180 nan 0.000 0.479 110 V N 3.544 123.644 119.914 0.310 0.000 2.594 110 V HA -0.296 3.827 4.120 0.005 0.000 0.253 110 V C 2.208 178.418 176.094 0.193 0.000 1.069 110 V CA 2.278 64.706 62.300 0.212 0.000 1.082 110 V CB -0.999 30.905 31.823 0.134 0.000 0.680 110 V HN 0.736 nan 8.190 nan 0.000 0.469 111 A N -0.623 122.343 122.820 0.244 0.000 1.933 111 A HA -0.261 4.062 4.320 0.005 0.000 0.218 111 A C 1.932 179.588 177.584 0.120 0.000 1.175 111 A CA 1.757 53.888 52.037 0.157 0.000 0.628 111 A CB -0.805 18.324 19.000 0.215 0.000 0.814 111 A HN 0.731 nan 8.150 nan 0.000 0.444 112 W N 0.848 122.190 121.300 0.069 0.000 2.355 112 W HA -0.203 4.460 4.660 0.005 0.000 0.309 112 W C 2.274 178.779 176.519 -0.024 0.000 1.206 112 W CA 2.086 59.434 57.345 0.006 0.000 1.284 112 W CB -0.170 29.300 29.460 0.017 0.000 1.145 112 W HN 0.259 nan 8.180 nan 0.000 0.502 113 R N 0.170 120.726 120.500 0.094 0.000 2.073 113 R HA -0.191 4.152 4.340 0.005 0.000 0.234 113 R C 1.961 178.124 176.300 -0.229 0.000 1.134 113 R CA 1.964 58.000 56.100 -0.107 0.000 0.952 113 R CB -0.893 29.472 30.300 0.108 0.000 0.850 113 R HN 0.168 nan 8.270 nan 0.000 0.433 114 N N 0.460 119.069 118.700 -0.152 0.000 2.120 114 N HA -0.142 4.601 4.740 0.005 0.000 0.188 114 N C 1.020 176.342 175.510 -0.314 0.000 1.024 114 N CA 1.434 54.366 53.050 -0.195 0.000 0.852 114 N CB 0.024 38.420 38.487 -0.152 0.000 1.003 114 N HN 0.349 nan 8.380 nan 0.000 0.424 115 R N -1.629 118.625 120.500 -0.410 0.000 2.566 115 R HA 0.399 4.742 4.340 0.005 0.000 0.388 115 R C 0.177 176.223 176.300 -0.424 0.000 0.989 115 R CA 0.004 55.793 56.100 -0.518 0.000 1.164 115 R CB -0.402 29.316 30.300 -0.971 0.000 1.459 115 R HN 0.135 nan 8.270 nan 0.000 0.553 116 c N -0.170 118.099 118.600 -0.552 0.000 3.054 116 c HA 0.180 4.753 4.570 0.005 0.000 0.527 116 c C 0.991 174.575 174.090 -0.843 0.000 1.347 116 c CA -0.023 55.923 56.329 -0.639 0.000 2.453 116 c CB 0.365 42.389 42.510 -0.811 0.000 3.406 116 c HN 0.495 nan 8.230 nan 0.000 0.562 117 Q N 2.126 121.175 119.800 -1.252 0.000 2.330 117 Q HA 0.064 4.407 4.340 0.005 0.000 0.279 117 Q C -0.054 175.680 176.000 -0.443 0.000 1.024 117 Q CA 0.790 55.968 55.803 -1.042 0.000 0.900 117 Q CB -0.033 28.126 28.738 -0.964 0.000 1.221 117 Q HN 0.661 nan 8.270 nan 0.000 0.396 118 N N 1.708 120.257 118.700 -0.253 0.000 2.708 118 N HA -0.236 4.507 4.740 0.005 0.000 0.249 118 N C -0.946 174.495 175.510 -0.115 0.000 1.097 118 N CA 0.390 53.362 53.050 -0.130 0.000 0.710 118 N CB -0.358 38.063 38.487 -0.110 0.000 1.032 118 N HN 0.514 nan 8.380 nan 0.000 0.551 119 R N 0.383 120.808 120.500 -0.124 0.000 2.902 119 R HA 0.284 4.627 4.340 0.005 0.000 0.258 119 R C -0.544 175.756 176.300 0.001 0.000 1.071 119 R CA -0.740 55.319 56.100 -0.067 0.000 1.024 119 R CB 0.724 30.973 30.300 -0.086 0.000 1.184 119 R HN -0.004 nan 8.270 nan 0.000 0.492 120 D N 2.070 122.493 120.400 0.038 0.000 2.393 120 D HA 0.085 4.728 4.640 0.005 0.000 0.232 120 D C 0.799 177.192 176.300 0.156 0.000 1.192 120 D CA -0.111 53.931 54.000 0.070 0.000 0.882 120 D CB 0.936 41.764 40.800 0.047 0.000 1.038 120 D HN 0.347 nan 8.370 nan 0.000 0.499 121 V N 1.936 121.968 119.914 0.198 0.000 3.621 121 V HA 0.224 4.347 4.120 0.005 0.000 0.285 121 V C 1.974 178.298 176.094 0.384 0.000 1.346 121 V CA -0.100 62.438 62.300 0.398 0.000 1.104 121 V CB -0.292 31.679 31.823 0.246 0.000 0.913 121 V HN 0.276 nan 8.190 nan 0.000 0.432 122 R N 1.889 122.507 120.500 0.196 0.000 2.105 122 R HA -0.218 4.125 4.340 0.005 0.000 0.239 122 R C 2.449 178.817 176.300 0.114 0.000 1.135 122 R CA 2.203 58.386 56.100 0.139 0.000 0.967 122 R CB -0.427 29.921 30.300 0.080 0.000 0.861 122 R HN 0.881 nan 8.270 nan 0.000 0.442 123 Q N -0.278 119.547 119.800 0.042 0.000 2.248 123 Q HA -0.231 4.112 4.340 0.005 0.000 0.208 123 Q C 1.130 177.055 176.000 -0.125 0.000 0.984 123 Q CA 1.742 57.491 55.803 -0.090 0.000 0.875 123 Q CB -0.436 28.174 28.738 -0.214 0.000 0.910 123 Q HN 0.468 nan 8.270 nan 0.000 0.433 124 Y N 1.005 121.351 120.300 0.078 0.000 2.314 124 Y HA -0.072 4.480 4.550 0.004 0.000 0.293 124 Y C 2.309 178.246 175.900 0.061 0.000 1.129 124 Y CA 1.176 59.330 58.100 0.090 0.000 1.201 124 Y CB 0.305 38.843 38.460 0.130 0.000 0.999 124 Y HN 0.228 nan 8.280 nan 0.000 0.541 125 V N -2.433 117.595 119.914 0.191 0.000 3.578 125 V HA 0.094 4.217 4.120 0.005 0.000 0.290 125 V C 0.674 176.806 176.094 0.064 0.000 1.376 125 V CA -0.306 62.063 62.300 0.115 0.000 1.083 125 V CB -0.453 31.440 31.823 0.117 0.000 0.911 125 V HN 0.230 nan 8.190 nan 0.000 0.433 126 Q N 1.967 121.797 119.800 0.050 0.000 2.239 126 Q HA 0.285 4.628 4.340 0.005 0.000 0.286 126 Q C 1.228 177.237 176.000 0.014 0.000 1.102 126 Q CA 1.314 57.133 55.803 0.026 0.000 0.936 126 Q CB 0.122 28.866 28.738 0.009 0.000 1.127 126 Q HN 1.044 nan 8.270 nan 0.000 0.380 127 G N 3.106 111.915 108.800 0.014 0.000 2.176 127 G HA2 -0.291 3.672 3.960 0.005 0.000 0.253 127 G HA3 -0.291 3.672 3.960 0.005 0.000 0.253 127 G C 0.563 175.467 174.900 0.007 0.000 0.979 127 G CA 0.175 45.280 45.100 0.008 0.000 0.641 127 G HN 0.718 nan 8.290 nan 0.000 0.530 128 c N 0.912 119.518 118.600 0.011 0.000 2.626 128 c HA 0.535 5.108 4.570 0.005 0.000 0.266 128 c C 2.253 176.348 174.090 0.007 0.000 1.317 128 c CA 0.482 56.814 56.329 0.005 0.000 1.716 128 c CB -1.002 41.510 42.510 0.004 0.000 1.819 128 c HN 2.093 nan 8.230 nan 0.000 0.578 129 G N 1.430 110.237 108.800 0.012 0.000 2.246 129 G HA2 -0.127 3.836 3.960 0.005 0.000 0.273 129 G HA3 -0.127 3.836 3.960 0.005 0.000 0.273 129 G C -0.059 174.851 174.900 0.016 0.000 1.055 129 G CA 0.604 45.711 45.100 0.013 0.000 0.851 129 G HN 0.993 nan 8.290 nan 0.000 0.500 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.031 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556