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 1yao_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGVFQIN 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 0.000 176.558 176.600 -0.070 0.000 0.988 1 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 1 K CB 0.000 32.339 32.500 -0.269 0.000 1.064 2 V N 6.728 126.600 119.914 -0.070 0.000 2.304 2 V HA 0.519 nan 4.120 nan 0.000 0.269 2 V C -0.361 175.740 176.094 0.012 0.000 1.036 2 V CA -1.104 61.215 62.300 0.032 0.000 0.840 2 V CB -0.466 31.376 31.823 0.032 0.000 1.036 2 V HN 0.339 8.470 8.190 -0.098 0.000 0.466 3 F N 9.084 129.045 119.950 0.018 0.000 2.496 3 F HA -0.061 nan 4.527 nan 0.000 0.344 3 F C 0.052 175.822 175.800 -0.050 0.000 1.155 3 F CA 1.178 59.153 58.000 -0.042 0.000 1.302 3 F CB 1.223 40.155 39.000 -0.113 0.000 1.159 3 F HN 0.378 8.934 8.300 0.426 0.000 0.595 4 E N 0.423 120.694 120.200 0.118 0.000 2.319 4 E HA 0.196 nan 4.350 nan 0.000 0.268 4 E C 0.510 177.049 176.600 -0.101 0.000 1.050 4 E CA -0.808 55.612 56.400 0.035 0.000 0.878 4 E CB 1.274 30.985 29.700 0.019 0.000 1.066 4 E HN -0.267 8.439 8.360 0.127 -0.269 0.406 5 R N 3.106 123.509 120.500 -0.161 0.000 2.122 5 R HA -0.358 nan 4.340 nan 0.000 0.236 5 R C 2.061 178.232 176.300 -0.215 0.000 1.129 5 R CA 4.164 60.068 56.100 -0.328 0.000 0.925 5 R CB -0.172 30.088 30.300 -0.067 0.000 0.850 5 R HN 0.660 8.915 8.270 -0.026 0.000 0.431 6 c N -3.157 115.392 118.600 -0.085 0.000 2.432 6 c HA -0.152 nan 4.570 nan 0.000 0.280 6 c C 2.156 176.222 174.090 -0.039 0.000 1.353 6 c CA 2.513 58.812 56.329 -0.049 0.000 1.766 6 c CB -1.573 40.927 42.510 -0.017 0.000 1.924 6 c HN 0.454 8.653 8.230 -0.053 0.000 0.509 7 E N 0.966 121.159 120.200 -0.012 0.000 2.051 7 E HA -0.291 nan 4.350 nan 0.000 0.192 7 E C 1.813 178.441 176.600 0.045 0.000 0.991 7 E CA 3.000 59.436 56.400 0.060 0.000 0.799 7 E CB -0.341 29.439 29.700 0.133 0.000 0.748 7 E HN -0.502 7.825 8.360 -0.018 0.022 0.449 8 L N -0.542 120.637 121.223 -0.073 0.000 2.046 8 L HA -0.307 nan 4.340 nan 0.000 0.208 8 L C 1.506 178.220 176.870 -0.261 0.000 1.077 8 L CA 3.089 57.693 54.840 -0.394 0.000 0.747 8 L CB -0.510 41.163 42.059 -0.644 0.000 0.896 8 L HN -0.258 7.926 8.230 -0.077 0.000 0.432 9 A N -0.898 121.819 122.820 -0.172 0.000 1.883 9 A HA -0.403 nan 4.320 nan 0.000 0.217 9 A C 2.202 179.751 177.584 -0.059 0.000 1.186 9 A CA 3.361 55.346 52.037 -0.086 0.000 0.624 9 A CB -0.877 18.100 19.000 -0.038 0.000 0.822 9 A HN -0.062 7.912 8.150 -0.183 0.065 0.444 10 R N -3.244 117.228 120.500 -0.045 0.000 2.092 10 R HA -0.332 nan 4.340 nan 0.000 0.231 10 R C 2.537 178.816 176.300 -0.036 0.000 1.119 10 R CA 3.738 59.823 56.100 -0.025 0.000 0.970 10 R CB -0.115 30.181 30.300 -0.007 0.000 0.864 10 R HN -0.039 8.204 8.270 -0.045 0.000 0.440 11 T N 3.598 118.119 114.554 -0.055 0.000 2.708 11 T HA -0.213 nan 4.350 nan 0.000 0.266 11 T C 2.234 176.871 174.700 -0.104 0.000 1.037 11 T CA 4.913 66.975 62.100 -0.064 0.000 1.146 11 T CB -0.610 68.214 68.868 -0.073 0.000 0.865 11 T HN -0.282 7.846 8.240 -0.062 0.075 0.435 12 L N 0.362 121.499 121.223 -0.143 0.000 2.083 12 L HA -0.456 nan 4.340 nan 0.000 0.209 12 L C 1.518 178.316 176.870 -0.120 0.000 1.083 12 L CA 3.277 58.023 54.840 -0.157 0.000 0.752 12 L CB -0.633 41.336 42.059 -0.151 0.000 0.899 12 L HN 0.358 8.491 8.230 -0.161 0.000 0.433 13 K N -0.909 119.451 120.400 -0.067 0.000 2.026 13 K HA -0.359 nan 4.320 nan 0.000 0.208 13 K C 2.771 179.349 176.600 -0.038 0.000 1.048 13 K CA 3.297 59.563 56.287 -0.035 0.000 0.929 13 K CB -0.343 32.151 32.500 -0.010 0.000 0.713 13 K HN -0.363 7.851 8.250 -0.061 0.000 0.439 14 R N -0.423 120.053 120.500 -0.040 0.000 2.152 14 R HA -0.211 nan 4.340 nan 0.000 0.232 14 R C 1.748 178.020 176.300 -0.047 0.000 1.117 14 R CA 2.592 58.672 56.100 -0.032 0.000 0.981 14 R CB -0.061 30.225 30.300 -0.024 0.000 0.870 14 R HN -0.507 7.737 8.270 -0.042 0.000 0.451 15 L N -3.595 117.581 121.223 -0.078 0.000 2.612 15 L HA 0.125 nan 4.340 nan 0.000 0.230 15 L C -0.654 176.137 176.870 -0.130 0.000 1.140 15 L CA -0.307 54.469 54.840 -0.107 0.000 0.896 15 L CB -0.048 41.927 42.059 -0.139 0.000 1.065 15 L HN -0.555 7.498 8.230 -0.088 0.124 0.447 16 G N -1.105 107.641 108.800 -0.089 0.000 2.198 16 G HA2 -0.384 nan 3.960 nan 0.000 0.257 16 G HA3 -0.384 nan 3.960 nan 0.000 0.257 16 G C 0.233 175.092 174.900 -0.067 0.000 1.042 16 G CA 0.781 45.850 45.100 -0.051 0.000 0.791 16 G HN -0.185 7.861 8.290 -0.070 0.202 0.502 17 M N -2.814 116.696 119.600 -0.151 0.000 2.514 17 M HA -0.011 nan 4.480 nan 0.000 0.258 17 M C -0.026 176.328 176.300 0.091 0.000 1.119 17 M CA 0.343 55.501 55.300 -0.237 0.000 1.111 17 M CB 0.321 32.543 32.600 -0.631 0.000 1.390 17 M HN -0.640 7.558 8.290 -0.154 0.000 0.475 18 D N -0.584 119.875 120.400 0.099 0.000 2.349 18 D HA -0.159 nan 4.640 nan 0.000 0.266 18 D C 1.309 177.715 176.300 0.176 0.000 1.293 18 D CA 1.469 55.566 54.000 0.162 0.000 0.926 18 D CB -0.668 40.190 40.800 0.097 0.000 1.090 18 D HN -0.397 7.958 8.370 0.035 0.036 0.502 19 G N 5.532 114.464 108.800 0.219 0.000 2.157 19 G HA2 -0.409 nan 3.960 nan 0.000 0.248 19 G HA3 -0.409 nan 3.960 nan 0.000 0.248 19 G C -0.678 174.319 174.900 0.162 0.000 0.979 19 G CA -0.023 45.165 45.100 0.147 0.000 0.650 19 G HN 0.498 8.893 8.290 0.292 0.070 0.529 20 Y N 3.176 123.580 120.300 0.173 0.000 2.729 20 Y HA -0.333 nan 4.550 nan 0.000 0.331 20 Y C 0.088 176.068 175.900 0.134 0.000 1.208 20 Y CA 0.831 59.020 58.100 0.148 0.000 1.521 20 Y CB 0.167 38.724 38.460 0.161 0.000 1.233 20 Y HN -0.571 7.829 8.280 0.462 0.157 0.539 21 R N 5.956 126.175 120.500 -0.467 0.000 3.516 21 R HA -0.463 nan 4.340 nan 0.000 0.271 21 R C -0.040 176.178 176.300 -0.137 0.000 1.098 21 R CA 0.631 56.543 56.100 -0.314 0.000 0.732 21 R CB -2.966 27.163 30.300 -0.285 0.000 1.152 21 R HN 0.799 8.678 8.270 -0.651 0.000 0.455 22 G N -5.588 103.159 108.800 -0.088 0.000 2.162 22 G HA2 -0.377 nan 3.960 nan 0.000 0.260 22 G HA3 -0.377 nan 3.960 nan 0.000 0.260 22 G C -0.632 174.231 174.900 -0.062 0.000 0.976 22 G CA 0.094 45.158 45.100 -0.060 0.000 0.655 22 G HN 0.062 8.283 8.290 -0.085 0.018 0.533 23 I N 2.696 123.237 120.570 -0.049 0.000 2.304 23 I HA 0.082 nan 4.170 nan 0.000 0.291 23 I C -0.620 175.493 176.117 -0.008 0.000 1.018 23 I CA -1.110 60.091 61.300 -0.166 0.000 1.260 23 I CB 0.394 38.104 38.000 -0.482 0.000 1.390 23 I HN -0.316 7.725 8.210 0.024 0.184 0.475 24 S N 6.934 122.623 115.700 -0.018 0.000 2.579 24 S HA 0.076 nan 4.470 nan 0.000 0.275 24 S C 1.179 175.881 174.600 0.170 0.000 1.345 24 S CA -0.264 57.987 58.200 0.086 0.000 1.031 24 S CB 1.184 64.427 63.200 0.071 0.000 0.892 24 S HN 0.232 8.506 8.310 -0.059 0.000 0.529 25 L N 3.137 124.502 121.223 0.237 0.000 2.043 25 L HA -0.376 nan 4.340 nan 0.000 0.212 25 L C 0.944 177.957 176.870 0.238 0.000 1.075 25 L CA 3.272 58.286 54.840 0.289 0.000 0.752 25 L CB -0.423 41.739 42.059 0.171 0.000 0.891 25 L HN 0.190 8.785 8.230 0.184 -0.254 0.432 26 A N -3.245 119.681 122.820 0.177 0.000 1.972 26 A HA -0.384 nan 4.320 nan 0.000 0.219 26 A C 2.166 179.836 177.584 0.142 0.000 1.169 26 A CA 3.047 55.196 52.037 0.187 0.000 0.635 26 A CB -1.183 17.934 19.000 0.195 0.000 0.810 26 A HN 0.391 8.625 8.150 0.156 0.009 0.446 27 N N -1.067 117.693 118.700 0.100 0.000 2.171 27 N HA -0.217 nan 4.740 nan 0.000 0.184 27 N C 2.068 177.573 175.510 -0.007 0.000 1.021 27 N CA 3.402 56.494 53.050 0.070 0.000 0.854 27 N CB -0.043 38.437 38.487 -0.012 0.000 0.994 27 N HN -0.442 7.860 8.380 0.089 0.131 0.426 28 W N 0.524 121.818 121.300 -0.011 0.000 2.363 28 W HA -0.287 nan 4.660 nan 0.000 0.296 28 W C 2.356 178.882 176.519 0.011 0.000 1.212 28 W CA 2.927 60.230 57.345 -0.069 0.000 1.260 28 W CB -0.047 29.362 29.460 -0.085 0.000 1.131 28 W HN -0.524 7.636 8.180 0.092 0.075 0.530 29 M N -1.336 118.406 119.600 0.237 0.000 2.099 29 M HA -0.338 nan 4.480 nan 0.000 0.262 29 M C 2.392 178.668 176.300 -0.040 0.000 1.067 29 M CA 2.211 57.604 55.300 0.156 0.000 1.124 29 M CB -1.196 31.506 32.600 0.171 0.000 1.353 29 M HN 0.088 8.518 8.290 0.245 0.007 0.410 30 c N 0.330 118.726 118.600 -0.340 0.000 2.413 30 c HA -0.286 nan 4.570 nan 0.000 0.276 30 c C 1.923 175.964 174.090 -0.081 0.000 1.248 30 c CA 4.136 60.050 56.329 -0.691 0.000 1.742 30 c CB -1.843 40.352 42.510 -0.526 0.000 2.017 30 c HN -0.023 8.092 8.230 -0.192 0.000 0.481 31 L N 0.856 122.112 121.223 0.055 0.000 1.994 31 L HA -0.332 nan 4.340 nan 0.000 0.208 31 L C 1.484 178.405 176.870 0.086 0.000 1.071 31 L CA 3.346 58.239 54.840 0.087 0.000 0.745 31 L CB -0.391 41.624 42.059 -0.074 0.000 0.892 31 L HN -0.057 8.133 8.230 0.056 0.074 0.431 32 A N -1.999 120.913 122.820 0.154 0.000 1.933 32 A HA -0.418 nan 4.320 nan 0.000 0.218 32 A C 1.896 179.437 177.584 -0.072 0.000 1.175 32 A CA 3.308 55.406 52.037 0.101 0.000 0.628 32 A CB -1.045 18.051 19.000 0.160 0.000 0.814 32 A HN 0.144 8.425 8.150 0.219 0.000 0.444 33 K N -0.652 119.637 120.400 -0.186 0.000 2.009 33 K HA -0.267 nan 4.320 nan 0.000 0.210 33 K C 2.482 178.706 176.600 -0.626 0.000 1.049 33 K CA 2.490 58.351 56.287 -0.711 0.000 0.929 33 K CB -0.280 31.854 32.500 -0.609 0.000 0.714 33 K HN -0.130 8.101 8.250 -0.014 0.011 0.440 34 W N -2.400 118.813 121.300 -0.145 0.000 2.518 34 W HA -0.146 nan 4.660 nan 0.000 0.273 34 W C 2.228 178.719 176.519 -0.047 0.000 1.247 34 W CA 2.312 59.608 57.345 -0.082 0.000 1.288 34 W CB 0.079 29.505 29.460 -0.056 0.000 1.107 34 W HN -0.349 7.786 8.180 -0.076 0.000 0.586 35 E N -1.106 119.169 120.200 0.125 0.000 2.051 35 E HA -0.125 nan 4.350 nan 0.000 0.189 35 E C 1.513 178.142 176.600 0.049 0.000 0.979 35 E CA 2.220 58.689 56.400 0.115 0.000 0.803 35 E CB 0.185 29.953 29.700 0.112 0.000 0.761 35 E HN -0.214 8.199 8.360 0.089 0.000 0.451 36 S N -5.643 110.035 115.700 -0.035 0.000 2.728 36 S HA 0.136 nan 4.470 nan 0.000 0.257 36 S C 0.708 175.234 174.600 -0.123 0.000 1.060 36 S CA 0.242 58.412 58.200 -0.050 0.000 1.126 36 S CB 2.923 66.106 63.200 -0.028 0.000 1.099 36 S HN -0.195 8.070 8.310 -0.076 0.000 0.617 37 G N 2.685 111.313 108.800 -0.286 0.000 2.176 37 G HA2 -0.348 nan 3.960 nan 0.000 0.252 37 G HA3 -0.348 nan 3.960 nan 0.000 0.252 37 G C -0.698 174.013 174.900 -0.316 0.000 1.024 37 G CA 0.607 45.447 45.100 -0.434 0.000 0.755 37 G HN -0.390 7.607 8.290 -0.327 0.098 0.507 38 Y N -7.215 113.046 120.300 -0.065 0.000 4.272 38 Y HA -0.516 nan 4.550 nan 0.000 0.232 38 Y C -1.831 174.099 175.900 0.050 0.000 1.149 38 Y CA 0.479 58.562 58.100 -0.027 0.000 1.961 38 Y CB -2.966 35.512 38.460 0.030 0.000 1.611 38 Y HN -0.397 7.722 8.280 -0.223 0.028 0.682 39 N N -0.113 118.653 118.700 0.110 0.000 2.437 39 N HA 0.335 nan 4.740 nan 0.000 0.259 39 N C 1.195 176.746 175.510 0.069 0.000 0.983 39 N CA -1.359 51.745 53.050 0.090 0.000 0.937 39 N CB 1.733 40.244 38.487 0.039 0.000 1.122 39 N HN -0.828 7.449 8.380 0.034 0.123 0.499 40 T N 2.939 117.551 114.554 0.098 0.000 2.995 40 T HA 0.002 nan 4.350 nan 0.000 0.269 40 T C 0.972 175.713 174.700 0.069 0.000 1.091 40 T CA 1.966 64.112 62.100 0.077 0.000 1.128 40 T CB 0.089 69.027 68.868 0.116 0.000 0.891 40 T HN 0.706 9.020 8.240 0.124 0.000 0.492 41 R N -0.284 120.251 120.500 0.060 0.000 2.359 41 R HA 0.080 nan 4.340 nan 0.000 0.231 41 R C 0.098 176.436 176.300 0.062 0.000 0.913 41 R CA -0.975 55.163 56.100 0.065 0.000 1.075 41 R CB -0.514 29.814 30.300 0.046 0.000 1.087 41 R HN -0.534 8.014 8.270 0.051 -0.248 0.515 42 A N 1.803 124.655 122.820 0.053 0.000 2.520 42 A HA -0.033 nan 4.320 nan 0.000 0.245 42 A C -1.526 176.079 177.584 0.035 0.000 1.072 42 A CA 1.349 53.409 52.037 0.039 0.000 0.761 42 A CB 1.014 20.034 19.000 0.032 0.000 1.004 42 A HN -0.707 7.408 8.150 0.052 0.066 0.499 43 T N -2.518 112.035 114.554 -0.002 0.000 2.909 43 T HA 0.436 nan 4.350 nan 0.000 0.299 43 T C -1.122 173.544 174.700 -0.057 0.000 1.073 43 T CA -1.979 60.070 62.100 -0.085 0.000 0.999 43 T CB 2.502 71.300 68.868 -0.116 0.000 1.098 43 T HN -0.192 8.052 8.240 0.005 0.000 0.477 44 N N 2.843 121.490 118.700 -0.088 0.000 2.519 44 N HA 0.335 nan 4.740 nan 0.000 0.291 44 N C -2.111 173.403 175.510 0.006 0.000 1.107 44 N CA 0.558 53.602 53.050 -0.010 0.000 0.904 44 N CB 4.189 42.685 38.487 0.014 0.000 1.500 44 N HN 0.248 8.516 8.380 -0.187 0.000 0.510 45 Y N 4.379 124.636 120.300 -0.071 0.000 2.335 45 Y HA 0.080 nan 4.550 nan 0.000 0.331 45 Y C -0.908 174.980 175.900 -0.020 0.000 1.094 45 Y CA -0.171 57.897 58.100 -0.054 0.000 1.253 45 Y CB 0.743 39.180 38.460 -0.038 0.000 1.203 45 Y HN 0.361 8.741 8.280 0.166 0.000 0.508 46 N N 8.700 127.024 118.700 -0.628 0.000 2.678 46 N HA 0.147 nan 4.740 nan 0.000 0.231 46 N C -0.806 174.219 175.510 -0.808 0.000 1.038 46 N CA -0.647 52.115 53.050 -0.481 0.000 0.932 46 N CB -0.370 37.962 38.487 -0.260 0.000 1.176 46 N HN 0.571 8.552 8.380 -0.664 0.000 0.511 47 A N 4.932 127.374 122.820 -0.631 0.000 2.024 47 A HA -0.185 nan 4.320 nan 0.000 0.220 47 A C 1.353 178.828 177.584 -0.182 0.000 1.164 47 A CA 2.491 54.320 52.037 -0.346 0.000 0.643 47 A CB -0.520 18.503 19.000 0.039 0.000 0.806 47 A HN 0.343 8.277 8.150 -0.361 0.000 0.451 48 G N -2.053 106.650 108.800 -0.161 0.000 2.422 48 G HA2 -0.184 nan 3.960 nan 0.000 0.218 48 G HA3 -0.184 nan 3.960 nan 0.000 0.218 48 G C 0.477 175.326 174.900 -0.084 0.000 1.146 48 G CA 0.555 45.603 45.100 -0.088 0.000 0.769 48 G HN 0.046 8.195 8.290 -0.180 0.033 0.547 49 D N -2.033 118.289 120.400 -0.129 0.000 2.527 49 D HA 0.042 nan 4.640 nan 0.000 0.224 49 D C -0.319 175.920 176.300 -0.101 0.000 1.217 49 D CA -1.256 52.687 54.000 -0.094 0.000 0.819 49 D CB 1.090 41.843 40.800 -0.078 0.000 1.061 49 D HN -0.716 7.538 8.370 -0.193 0.000 0.515 50 R N -3.551 116.851 120.500 -0.164 0.000 3.776 50 R HA -0.444 nan 4.340 nan 0.000 0.312 50 R C -1.099 175.194 176.300 -0.012 0.000 1.181 50 R CA 1.202 57.268 56.100 -0.056 0.000 0.836 50 R CB -2.461 27.888 30.300 0.082 0.000 1.324 50 R HN -0.049 8.065 8.270 -0.260 0.000 0.501 51 S N -2.411 113.202 115.700 -0.145 0.000 2.718 51 S HA 0.564 nan 4.470 nan 0.000 0.300 51 S C -1.312 173.268 174.600 -0.033 0.000 1.117 51 S CA -1.303 56.876 58.200 -0.036 0.000 1.002 51 S CB 3.461 66.625 63.200 -0.059 0.000 1.092 51 S HN -0.605 7.704 8.310 -0.261 -0.156 0.542 52 T N 1.375 115.974 114.554 0.074 0.000 2.893 52 T HA 0.475 nan 4.350 nan 0.000 0.293 52 T C -2.004 172.644 174.700 -0.087 0.000 1.027 52 T CA -0.027 62.047 62.100 -0.044 0.000 0.988 52 T CB 2.963 71.735 68.868 -0.160 0.000 1.043 52 T HN 0.391 8.724 8.240 0.155 0.000 0.461 53 D N 4.098 124.408 120.400 -0.150 0.000 2.198 53 D HA 0.628 nan 4.640 nan 0.000 0.245 53 D C -1.172 175.040 176.300 -0.147 0.000 1.079 53 D CA -0.925 53.082 54.000 0.013 0.000 0.854 53 D CB 2.219 43.071 40.800 0.085 0.000 1.148 53 D HN 0.477 8.644 8.370 -0.157 0.109 0.456 54 Y N 1.059 121.461 120.300 0.171 0.000 2.409 54 Y HA 0.434 nan 4.550 nan 0.000 0.343 54 Y C -0.010 175.973 175.900 0.138 0.000 0.973 54 Y CA -0.928 57.258 58.100 0.142 0.000 1.064 54 Y CB 3.091 41.631 38.460 0.134 0.000 1.207 54 Y HN 0.418 8.899 8.280 0.438 0.061 0.452 55 G N 3.280 112.225 108.800 0.241 0.000 2.642 55 G HA2 -0.458 nan 3.960 nan 0.000 0.231 55 G HA3 -0.458 nan 3.960 nan 0.000 0.231 55 G C 0.048 174.976 174.900 0.048 0.000 1.338 55 G CA 0.089 45.273 45.100 0.139 0.000 0.883 55 G HN 0.392 8.808 8.290 0.211 0.000 0.570 56 V N 1.286 121.145 119.914 -0.091 0.000 2.490 56 V HA -0.244 nan 4.120 nan 0.000 0.250 56 V C 0.946 176.825 176.094 -0.358 0.000 1.061 56 V CA 2.949 65.075 62.300 -0.290 0.000 1.064 56 V CB -0.097 31.419 31.823 -0.512 0.000 0.670 56 V HN 0.686 8.826 8.190 -0.083 0.000 0.461 57 F N -4.614 115.382 119.950 0.076 0.000 2.695 57 F HA 0.289 nan 4.527 nan 0.000 0.303 57 F C -1.315 174.633 175.800 0.246 0.000 1.091 57 F CA -2.020 56.011 58.000 0.051 0.000 1.300 57 F CB -0.127 38.904 39.000 0.053 0.000 1.071 57 F HN -0.243 7.985 8.300 -0.092 0.016 0.578 58 Q N -3.717 116.293 119.800 0.350 0.000 2.453 58 Q HA -0.459 nan 4.340 nan 0.000 0.330 58 Q C -0.529 175.758 176.000 0.478 0.000 1.417 58 Q CA 1.134 57.149 55.803 0.353 0.000 0.902 58 Q CB -2.685 26.228 28.738 0.292 0.000 1.154 58 Q HN -0.461 7.754 8.270 0.227 0.190 0.395 59 I N -0.466 120.386 120.570 0.469 0.000 2.471 59 I HA -0.116 nan 4.170 nan 0.000 0.286 59 I C -0.468 175.911 176.117 0.437 0.000 1.079 59 I CA 0.210 61.760 61.300 0.416 0.000 1.398 59 I CB 0.738 38.953 38.000 0.358 0.000 1.403 59 I HN -0.314 8.158 8.210 0.437 0.000 0.530 60 N N 7.423 126.392 118.700 0.448 0.000 2.520 60 N HA 0.065 nan 4.740 nan 0.000 0.273 60 N C 1.005 176.747 175.510 0.386 0.000 1.155 60 N CA 0.517 53.810 53.050 0.405 0.000 0.967 60 N CB 1.231 39.919 38.487 0.335 0.000 1.092 60 N HN 0.289 8.925 8.380 0.427 0.000 0.457 61 S N 6.416 122.296 115.700 0.300 0.000 2.474 61 S HA -0.208 nan 4.470 nan 0.000 0.235 61 S C 0.935 175.521 174.600 -0.023 0.000 0.997 61 S CA 2.376 60.693 58.200 0.194 0.000 0.949 61 S CB 0.127 63.504 63.200 0.295 0.000 0.766 61 S HN 0.591 9.092 8.310 0.318 0.000 0.517 62 R N -0.019 120.377 120.500 -0.173 0.000 2.120 62 R HA -0.254 nan 4.340 nan 0.000 0.234 62 R C 1.162 176.999 176.300 -0.772 0.000 1.123 62 R CA 3.126 58.906 56.100 -0.534 0.000 0.975 62 R CB 0.645 30.462 30.300 -0.805 0.000 0.866 62 R HN -0.231 8.294 8.270 -0.084 -0.305 0.446 63 Y N -5.525 114.558 120.300 -0.360 0.000 2.572 63 Y HA 0.138 nan 4.550 nan 0.000 0.274 63 Y C 1.776 177.171 175.900 -0.842 0.000 1.135 63 Y CA 1.428 59.080 58.100 -0.746 0.000 1.230 63 Y CB 1.282 38.984 38.460 -1.264 0.000 1.293 63 Y HN -0.785 7.272 8.280 -0.341 0.018 0.501 64 W N -2.043 119.325 121.300 0.113 0.000 2.574 64 W HA 0.107 nan 4.660 nan 0.000 0.282 64 W C -0.259 176.255 176.519 -0.009 0.000 1.197 64 W CA 2.431 59.799 57.345 0.038 0.000 1.376 64 W CB 1.502 30.998 29.460 0.060 0.000 1.091 64 W HN -0.344 7.743 8.180 -0.155 0.000 0.569 65 c N -6.444 112.255 118.600 0.165 0.000 2.971 65 c HA 0.651 nan 4.570 nan 0.000 0.310 65 c C -1.817 172.268 174.090 -0.009 0.000 1.285 65 c CA -3.344 53.017 56.329 0.053 0.000 1.593 65 c CB 3.230 45.749 42.510 0.015 0.000 2.076 65 c HN -0.786 7.559 8.230 0.192 0.000 0.472 66 N N 1.000 119.680 118.700 -0.034 0.000 2.425 66 N HA 0.149 nan 4.740 nan 0.000 0.268 66 N C -0.374 175.102 175.510 -0.057 0.000 0.991 66 N CA -0.745 52.286 53.050 -0.033 0.000 0.931 66 N CB 2.277 40.757 38.487 -0.012 0.000 1.130 66 N HN 0.322 8.683 8.380 -0.031 0.000 0.493 67 D N 5.452 125.838 120.400 -0.024 0.000 2.469 67 D HA 0.095 nan 4.640 nan 0.000 0.213 67 D C 1.233 177.551 176.300 0.030 0.000 1.135 67 D CA -1.297 52.701 54.000 -0.003 0.000 0.834 67 D CB 0.212 41.056 40.800 0.073 0.000 1.009 67 D HN 0.438 8.810 8.370 0.002 0.000 0.507 68 G N 1.679 110.490 108.800 0.019 0.000 2.412 68 G HA2 -0.404 nan 3.960 nan 0.000 0.252 68 G HA3 -0.404 nan 3.960 nan 0.000 0.252 68 G C 0.418 175.335 174.900 0.027 0.000 1.038 68 G CA 1.658 46.770 45.100 0.019 0.000 0.628 68 G HN 0.009 8.544 8.290 0.008 -0.240 0.531 69 K N -0.763 119.667 120.400 0.049 0.000 2.358 69 K HA 0.186 nan 4.320 nan 0.000 0.197 69 K C 0.052 176.690 176.600 0.063 0.000 1.025 69 K CA -0.210 56.109 56.287 0.054 0.000 1.104 69 K CB 0.787 33.325 32.500 0.064 0.000 0.855 69 K HN -0.543 7.775 8.250 0.065 -0.030 0.531 70 T N 5.085 119.670 114.554 0.052 0.000 2.743 70 T HA 0.435 nan 4.350 nan 0.000 0.293 70 T C -2.318 172.375 174.700 -0.011 0.000 0.945 70 T CA -1.160 60.958 62.100 0.030 0.000 1.030 70 T CB 0.019 68.896 68.868 0.015 0.000 0.912 70 T HN -0.711 7.658 8.240 0.046 -0.102 0.483 71 P HA -0.081 nan 4.420 nan 0.000 0.268 71 P C 0.505 177.770 177.300 -0.057 0.000 1.205 71 P CA 0.007 63.091 63.100 -0.026 0.000 0.771 71 P CB 0.386 32.076 31.700 -0.017 0.000 0.858 72 G N 1.930 110.700 108.800 -0.049 0.000 2.422 72 G HA2 -0.363 nan 3.960 nan 0.000 0.301 72 G HA3 -0.363 nan 3.960 nan 0.000 0.301 72 G C -1.058 173.779 174.900 -0.105 0.000 0.981 72 G CA 0.302 45.365 45.100 -0.062 0.000 0.994 72 G HN 0.314 8.584 8.290 -0.033 0.000 0.514 73 A N -2.297 120.457 122.820 -0.110 0.000 2.282 73 A HA 0.535 nan 4.320 nan 0.000 0.319 73 A C -0.937 176.571 177.584 -0.127 0.000 1.121 73 A CA -1.084 50.853 52.037 -0.167 0.000 0.836 73 A CB 2.056 20.968 19.000 -0.147 0.000 1.146 73 A HN -0.615 7.483 8.150 -0.077 0.006 0.494 74 V N -5.420 114.397 119.914 -0.162 0.000 3.113 74 V HA 0.303 nan 4.120 nan 0.000 0.316 74 V C -1.784 174.232 176.094 -0.130 0.000 1.125 74 V CA -2.044 60.187 62.300 -0.116 0.000 1.026 74 V CB 2.164 33.925 31.823 -0.103 0.000 1.080 74 V HN 0.660 8.590 8.190 -0.245 0.112 0.444 75 N N -0.141 118.495 118.700 -0.107 0.000 2.791 75 N HA 0.178 nan 4.740 nan 0.000 0.265 75 N C 0.369 175.716 175.510 -0.271 0.000 1.580 75 N CA -0.681 52.302 53.050 -0.111 0.000 0.809 75 N CB -0.193 38.279 38.487 -0.026 0.000 1.178 75 N HN -0.164 8.170 8.380 -0.077 0.000 0.499 76 A N 1.946 124.600 122.820 -0.276 0.000 1.972 76 A HA -0.161 nan 4.320 nan 0.000 0.219 76 A C 1.180 178.519 177.584 -0.409 0.000 1.169 76 A CA 2.822 54.658 52.037 -0.335 0.000 0.635 76 A CB -0.059 18.825 19.000 -0.193 0.000 0.810 76 A HN 0.888 8.775 8.150 -0.256 0.110 0.446 77 c N -5.935 112.593 118.600 -0.120 0.000 2.539 77 c HA -0.096 nan 4.570 nan 0.000 0.268 77 c C -0.243 173.814 174.090 -0.054 0.000 1.395 77 c CA 0.449 56.765 56.329 -0.021 0.000 1.757 77 c CB -1.817 40.772 42.510 0.131 0.000 1.851 77 c HN -0.145 7.974 8.230 0.019 0.122 0.545 78 H N -2.881 116.239 119.070 0.082 0.000 2.748 78 H HA -0.410 nan 4.556 nan 0.000 0.322 78 H C -1.684 173.667 175.328 0.039 0.000 1.208 78 H CA 0.555 56.632 56.048 0.047 0.000 1.151 78 H CB -2.615 27.171 29.762 0.040 0.000 1.505 78 H HN -0.227 7.742 8.280 -0.388 0.078 0.429 79 L N -3.550 117.724 121.223 0.084 0.000 2.424 79 L HA 0.282 nan 4.340 nan 0.000 0.258 79 L C -1.078 175.798 176.870 0.012 0.000 0.995 79 L CA -1.619 53.252 54.840 0.053 0.000 0.821 79 L CB 4.730 46.818 42.059 0.048 0.000 1.383 79 L HN -0.275 8.293 8.230 0.051 -0.308 0.410 80 S N 0.116 115.811 115.700 -0.008 0.000 2.564 80 S HA 0.106 nan 4.470 nan 0.000 0.278 80 S C 1.622 176.155 174.600 -0.112 0.000 1.333 80 S CA 0.019 58.190 58.200 -0.049 0.000 1.048 80 S CB 0.909 64.088 63.200 -0.036 0.000 0.900 80 S HN 0.056 8.369 8.310 0.004 0.000 0.505 81 c N 6.300 124.758 118.600 -0.236 0.000 2.419 81 c HA -0.210 nan 4.570 nan 0.000 0.283 81 c C 2.074 175.930 174.090 -0.391 0.000 1.373 81 c CA 2.278 58.305 56.329 -0.503 0.000 1.781 81 c CB -1.744 40.042 42.510 -1.205 0.000 1.886 81 c HN 0.634 8.642 8.230 -0.214 0.094 0.520 82 S N 1.728 117.305 115.700 -0.204 0.000 2.419 82 S HA -0.312 nan 4.470 nan 0.000 0.233 82 S C 1.539 176.125 174.600 -0.024 0.000 1.016 82 S CA 3.186 61.342 58.200 -0.073 0.000 0.974 82 S CB -0.466 62.717 63.200 -0.029 0.000 0.786 82 S HN -0.247 7.924 8.310 -0.174 0.035 0.492 83 A N 1.757 124.559 122.820 -0.029 0.000 2.070 83 A HA -0.135 nan 4.320 nan 0.000 0.220 83 A C 1.328 178.930 177.584 0.029 0.000 1.159 83 A CA 2.410 54.451 52.037 0.006 0.000 0.656 83 A CB -0.525 18.481 19.000 0.011 0.000 0.800 83 A HN -0.141 7.841 8.150 -0.054 0.136 0.453 84 L N -4.433 116.807 121.223 0.029 0.000 2.612 84 L HA -0.070 nan 4.340 nan 0.000 0.230 84 L C -0.342 176.598 176.870 0.115 0.000 1.140 84 L CA 0.444 55.337 54.840 0.088 0.000 0.896 84 L CB -0.491 41.648 42.059 0.133 0.000 1.065 84 L HN -0.548 7.508 8.230 -0.022 0.162 0.447 85 L N -4.767 116.513 121.223 0.094 0.000 2.959 85 L HA 0.204 nan 4.340 nan 0.000 0.259 85 L C -0.103 176.808 176.870 0.068 0.000 1.185 85 L CA -1.277 53.626 54.840 0.105 0.000 0.998 85 L CB -0.177 41.960 42.059 0.130 0.000 1.337 85 L HN -0.521 7.561 8.230 0.064 0.187 0.555 86 Q N -0.112 119.721 119.800 0.056 0.000 2.317 86 Q HA -0.056 nan 4.340 nan 0.000 0.229 86 Q C -0.454 175.575 176.000 0.047 0.000 0.984 86 Q CA 0.172 56.001 55.803 0.042 0.000 0.911 86 Q CB 0.541 29.300 28.738 0.036 0.000 1.217 86 Q HN -0.948 7.296 8.270 0.058 0.061 0.501 87 D N -1.071 119.345 120.400 0.026 0.000 2.194 87 D HA -0.117 nan 4.640 nan 0.000 0.204 87 D C 0.194 176.531 176.300 0.062 0.000 0.964 87 D CA 1.664 55.670 54.000 0.012 0.000 0.846 87 D CB 0.244 41.016 40.800 -0.046 0.000 0.962 87 D HN 0.289 8.668 8.370 0.015 0.000 0.490 88 N N -0.193 118.538 118.700 0.053 0.000 2.420 88 N HA -0.085 nan 4.740 nan 0.000 0.262 88 N C 0.599 176.154 175.510 0.076 0.000 1.144 88 N CA 0.085 53.176 53.050 0.068 0.000 0.952 88 N CB 0.239 38.748 38.487 0.037 0.000 1.081 88 N HN -0.355 8.028 8.380 0.034 0.017 0.480 89 I N 0.002 120.630 120.570 0.096 0.000 3.749 89 I HA 0.198 nan 4.170 nan 0.000 0.314 89 I C 0.081 176.208 176.117 0.016 0.000 1.267 89 I CA -0.178 61.148 61.300 0.043 0.000 1.169 89 I CB -0.762 37.223 38.000 -0.025 0.000 1.009 89 I HN 0.228 8.522 8.210 0.140 0.000 0.444 90 A N 2.399 125.228 122.820 0.014 0.000 1.873 90 A HA -0.445 nan 4.320 nan 0.000 0.218 90 A C 1.424 179.005 177.584 -0.005 0.000 1.193 90 A CA 4.016 56.049 52.037 -0.007 0.000 0.629 90 A CB -0.998 18.000 19.000 -0.003 0.000 0.826 90 A HN 0.326 8.748 8.150 0.027 -0.256 0.447 91 D N -1.273 119.137 120.400 0.016 0.000 2.117 91 D HA -0.284 nan 4.640 nan 0.000 0.198 91 D C 1.904 178.231 176.300 0.045 0.000 0.982 91 D CA 3.291 57.307 54.000 0.026 0.000 0.828 91 D CB -0.734 40.087 40.800 0.034 0.000 0.967 91 D HN 0.292 8.676 8.370 0.022 0.000 0.464 92 A N -0.183 122.681 122.820 0.073 0.000 1.933 92 A HA -0.209 nan 4.320 nan 0.000 0.218 92 A C 2.311 179.995 177.584 0.167 0.000 1.175 92 A CA 2.850 54.978 52.037 0.152 0.000 0.628 92 A CB -0.657 18.430 19.000 0.146 0.000 0.814 92 A HN 0.056 8.242 8.150 0.059 0.000 0.444 93 V N -0.875 119.082 119.914 0.072 0.000 2.358 93 V HA -0.433 nan 4.120 nan 0.000 0.246 93 V C 1.891 177.861 176.094 -0.207 0.000 1.047 93 V CA 4.220 66.463 62.300 -0.096 0.000 1.035 93 V CB -1.095 30.638 31.823 -0.150 0.000 0.658 93 V HN 0.068 8.278 8.190 0.048 0.010 0.452 94 A N -1.142 121.606 122.820 -0.121 0.000 1.933 94 A HA -0.343 nan 4.320 nan 0.000 0.218 94 A C 1.834 179.368 177.584 -0.084 0.000 1.175 94 A CA 3.407 55.375 52.037 -0.116 0.000 0.628 94 A CB -0.874 18.098 19.000 -0.046 0.000 0.814 94 A HN 0.024 8.132 8.150 -0.070 0.000 0.444 95 c N -2.273 116.309 118.600 -0.030 0.000 2.457 95 c HA -0.210 nan 4.570 nan 0.000 0.278 95 c C 1.644 175.689 174.090 -0.075 0.000 1.309 95 c CA 2.255 58.586 56.329 0.003 0.000 1.735 95 c CB -2.063 40.493 42.510 0.077 0.000 1.992 95 c HN -0.102 8.116 8.230 -0.005 0.009 0.493 96 A N 0.658 123.415 122.820 -0.105 0.000 1.933 96 A HA -0.354 nan 4.320 nan 0.000 0.218 96 A C 1.731 179.249 177.584 -0.111 0.000 1.175 96 A CA 3.439 55.397 52.037 -0.133 0.000 0.628 96 A CB -0.834 17.805 19.000 -0.601 0.000 0.814 96 A HN 0.257 8.277 8.150 -0.087 0.078 0.444 97 K N -1.923 118.317 120.400 -0.268 0.000 2.057 97 K HA -0.372 nan 4.320 nan 0.000 0.207 97 K C 2.424 179.054 176.600 0.049 0.000 1.049 97 K CA 3.200 59.330 56.287 -0.261 0.000 0.931 97 K CB -0.074 32.039 32.500 -0.645 0.000 0.714 97 K HN -0.068 7.975 8.250 -0.333 0.007 0.440 98 R N -0.942 119.552 120.500 -0.010 0.000 2.073 98 R HA -0.241 nan 4.340 nan 0.000 0.234 98 R C 2.862 179.145 176.300 -0.028 0.000 1.134 98 R CA 2.629 58.762 56.100 0.054 0.000 0.952 98 R CB -0.783 29.574 30.300 0.095 0.000 0.850 98 R HN -0.674 7.479 8.270 -0.063 0.079 0.433 99 V N -0.214 119.499 119.914 -0.335 0.000 2.282 99 V HA -0.367 nan 4.120 nan 0.000 0.249 99 V C 2.160 178.085 176.094 -0.283 0.000 1.057 99 V CA 4.289 66.120 62.300 -0.782 0.000 1.032 99 V CB -0.519 30.639 31.823 -1.109 0.000 0.645 99 V HN -0.086 7.921 8.190 -0.306 0.000 0.447 100 V N -6.544 113.351 119.914 -0.032 0.000 3.305 100 V HA -0.158 nan 4.120 nan 0.000 0.269 100 V C 1.235 177.364 176.094 0.058 0.000 1.157 100 V CA 2.240 64.572 62.300 0.054 0.000 1.157 100 V CB -1.462 30.478 31.823 0.196 0.000 0.772 100 V HN -0.416 7.807 8.190 0.056 0.000 0.498 101 R N -2.199 118.353 120.500 0.087 0.000 2.307 101 R HA -0.100 nan 4.340 nan 0.000 0.199 101 R C 0.198 176.524 176.300 0.044 0.000 1.000 101 R CA 0.898 57.041 56.100 0.072 0.000 1.023 101 R CB -0.157 30.211 30.300 0.113 0.000 0.908 101 R HN -0.519 7.622 8.270 0.089 0.183 0.473 102 D N -0.382 120.043 120.400 0.042 0.000 2.329 102 D HA 0.266 nan 4.640 nan 0.000 0.246 102 D C -0.043 176.252 176.300 -0.009 0.000 1.111 102 D CA -1.534 52.489 54.000 0.037 0.000 0.941 102 D CB 0.607 41.457 40.800 0.082 0.000 1.169 102 D HN -0.853 7.477 8.370 0.031 0.058 0.441 103 P HA -0.265 nan 4.420 nan 0.000 0.217 103 P C 0.114 177.385 177.300 -0.047 0.000 1.151 103 P CA 2.061 65.143 63.100 -0.031 0.000 0.849 103 P CB -0.056 31.629 31.700 -0.026 0.000 0.787 104 Q N -1.997 117.772 119.800 -0.053 0.000 2.226 104 Q HA -0.110 nan 4.340 nan 0.000 0.204 104 Q C 1.072 177.008 176.000 -0.108 0.000 0.975 104 Q CA 0.721 56.484 55.803 -0.067 0.000 0.866 104 Q CB 0.238 28.935 28.738 -0.068 0.000 0.915 104 Q HN 0.132 8.374 8.270 -0.045 0.000 0.440 105 G N -1.371 107.362 108.800 -0.112 0.000 2.574 105 G HA2 -0.448 nan 3.960 nan 0.000 0.286 105 G HA3 -0.448 nan 3.960 nan 0.000 0.286 105 G C 0.368 175.149 174.900 -0.198 0.000 1.212 105 G CA 0.880 45.889 45.100 -0.151 0.000 0.979 105 G HN -0.380 7.833 8.290 -0.085 0.026 0.557 106 I N 4.705 125.047 120.570 -0.381 0.000 2.567 106 I HA -0.209 nan 4.170 nan 0.000 0.257 106 I C 1.072 176.961 176.117 -0.381 0.000 1.184 106 I CA 1.057 62.021 61.300 -0.561 0.000 1.451 106 I CB 0.050 37.268 38.000 -1.303 0.000 1.089 106 I HN 0.272 8.220 8.210 -0.437 0.000 0.441 107 R N -0.611 119.708 120.500 -0.301 0.000 2.328 107 R HA -0.304 nan 4.340 nan 0.000 0.207 107 R C 1.572 177.902 176.300 0.050 0.000 1.056 107 R CA 2.367 58.462 56.100 -0.008 0.000 1.016 107 R CB -0.596 29.714 30.300 0.016 0.000 0.872 107 R HN -0.424 7.596 8.270 -0.339 0.047 0.471 108 A N -0.578 122.211 122.820 -0.052 0.000 2.024 108 A HA -0.178 nan 4.320 nan 0.000 0.220 108 A C 0.259 177.757 177.584 -0.142 0.000 1.164 108 A CA 1.779 53.705 52.037 -0.185 0.000 0.643 108 A CB -0.213 18.503 19.000 -0.474 0.000 0.806 108 A HN -0.393 7.533 8.150 -0.093 0.168 0.451 109 W N -1.524 119.787 121.300 0.018 0.000 2.332 109 W HA 0.035 nan 4.660 nan 0.000 0.306 109 W C 0.560 177.163 176.519 0.140 0.000 1.149 109 W CA 0.375 57.774 57.345 0.090 0.000 1.271 109 W CB 0.270 29.793 29.460 0.105 0.000 1.243 109 W HN -0.663 7.728 8.180 0.401 0.029 0.459 110 V N 6.164 126.253 119.914 0.291 0.000 2.392 110 V HA -0.528 nan 4.120 nan 0.000 0.249 110 V C 1.328 177.537 176.094 0.192 0.000 1.059 110 V CA 4.039 66.460 62.300 0.202 0.000 1.051 110 V CB -0.595 31.306 31.823 0.129 0.000 0.658 110 V HN 0.723 9.058 8.190 0.242 0.000 0.455 111 A N -1.090 121.866 122.820 0.227 0.000 1.940 111 A HA -0.288 nan 4.320 nan 0.000 0.219 111 A C 1.182 178.817 177.584 0.085 0.000 1.176 111 A CA 3.064 55.184 52.037 0.138 0.000 0.631 111 A CB -0.742 18.375 19.000 0.194 0.000 0.814 111 A HN 0.065 8.383 8.150 0.292 0.007 0.446 112 W N -1.527 119.799 121.300 0.042 0.000 2.363 112 W HA -0.404 nan 4.660 nan 0.000 0.296 112 W C 1.283 177.771 176.519 -0.052 0.000 1.212 112 W CA 4.496 61.825 57.345 -0.026 0.000 1.260 112 W CB 0.083 29.534 29.460 -0.015 0.000 1.131 112 W HN -0.519 7.820 8.180 0.454 0.113 0.530 113 R N -2.887 117.652 120.500 0.065 0.000 2.073 113 R HA -0.439 nan 4.340 nan 0.000 0.234 113 R C 1.920 178.061 176.300 -0.263 0.000 1.134 113 R CA 3.436 59.463 56.100 -0.120 0.000 0.952 113 R CB -0.588 29.755 30.300 0.071 0.000 0.850 113 R HN -0.647 7.703 8.270 0.291 0.094 0.433 114 N N -2.210 116.374 118.700 -0.194 0.000 2.106 114 N HA -0.147 nan 4.740 nan 0.000 0.188 114 N C 1.748 177.037 175.510 -0.367 0.000 1.029 114 N CA 2.681 55.590 53.050 -0.234 0.000 0.848 114 N CB 0.199 38.574 38.487 -0.185 0.000 1.007 114 N HN -0.437 7.882 8.380 -0.102 0.000 0.423 115 R N -3.302 116.904 120.500 -0.490 0.000 2.365 115 R HA 0.365 nan 4.340 nan 0.000 0.223 115 R C 1.140 177.116 176.300 -0.540 0.000 0.899 115 R CA 0.357 56.047 56.100 -0.685 0.000 1.059 115 R CB -0.204 29.279 30.300 -1.361 0.000 1.086 115 R HN 0.381 8.399 8.270 -0.420 0.000 0.522 116 c N -2.145 116.076 118.600 -0.632 0.000 2.683 116 c HA 0.218 nan 4.570 nan 0.000 0.491 116 c C -0.785 172.813 174.090 -0.821 0.000 1.342 116 c CA 0.140 56.068 56.329 -0.669 0.000 2.476 116 c CB 1.746 43.753 42.510 -0.839 0.000 3.150 116 c HN 0.058 7.769 8.230 -0.716 0.089 0.551 117 Q N 2.500 121.533 119.800 -1.278 0.000 2.286 117 Q HA -0.351 nan 4.340 nan 0.000 0.290 117 Q C -1.338 174.405 176.000 -0.428 0.000 1.049 117 Q CA 2.126 57.308 55.803 -1.035 0.000 0.923 117 Q CB 0.526 28.683 28.738 -0.968 0.000 1.183 117 Q HN -0.167 7.271 8.270 -1.386 0.000 0.383 118 N N 0.159 118.720 118.700 -0.232 0.000 2.714 118 N HA -0.397 nan 4.740 nan 0.000 0.250 118 N C -0.887 174.560 175.510 -0.105 0.000 1.117 118 N CA 1.093 54.072 53.050 -0.117 0.000 0.719 118 N CB -0.726 37.701 38.487 -0.100 0.000 1.081 118 N HN 0.386 8.656 8.380 -0.184 0.000 0.557 119 R N -2.340 118.093 120.500 -0.112 0.000 2.873 119 R HA 0.221 nan 4.340 nan 0.000 0.264 119 R C -1.559 174.742 176.300 0.001 0.000 1.026 119 R CA -1.808 54.255 56.100 -0.061 0.000 1.002 119 R CB 2.200 32.455 30.300 -0.075 0.000 1.174 119 R HN -0.827 7.324 8.270 -0.148 0.031 0.488 120 D N 0.922 121.337 120.400 0.025 0.000 2.374 120 D HA 0.036 nan 4.640 nan 0.000 0.240 120 D C 0.962 177.325 176.300 0.106 0.000 1.229 120 D CA -0.172 53.856 54.000 0.048 0.000 0.895 120 D CB -0.454 40.361 40.800 0.024 0.000 1.046 120 D HN 0.126 8.503 8.370 0.012 0.000 0.498 121 V N -0.300 119.713 119.914 0.165 0.000 3.596 121 V HA 0.291 nan 4.120 nan 0.000 0.289 121 V C 1.286 177.565 176.094 0.307 0.000 1.336 121 V CA -0.471 62.039 62.300 0.351 0.000 1.137 121 V CB -0.598 31.420 31.823 0.324 0.000 0.966 121 V HN -0.083 8.181 8.190 0.125 0.000 0.428 122 R N 1.443 122.032 120.500 0.147 0.000 2.127 122 R HA -0.403 nan 4.340 nan 0.000 0.238 122 R C 2.115 178.455 176.300 0.066 0.000 1.134 122 R CA 3.664 59.825 56.100 0.103 0.000 0.975 122 R CB -0.549 29.786 30.300 0.058 0.000 0.865 122 R HN -0.467 8.003 8.270 0.111 -0.134 0.447 123 Q N -0.457 119.327 119.800 -0.027 0.000 2.197 123 Q HA -0.274 nan 4.340 nan 0.000 0.207 123 Q C 2.211 178.118 176.000 -0.155 0.000 0.984 123 Q CA 2.526 58.240 55.803 -0.149 0.000 0.869 123 Q CB -0.981 27.579 28.738 -0.297 0.000 0.906 123 Q HN 0.187 8.423 8.270 -0.025 0.019 0.426 124 Y N -1.945 118.407 120.300 0.087 0.000 2.352 124 Y HA -0.224 nan 4.550 nan 0.000 0.292 124 Y C 1.958 177.898 175.900 0.067 0.000 1.136 124 Y CA 2.799 60.959 58.100 0.101 0.000 1.227 124 Y CB 0.372 38.916 38.460 0.140 0.000 0.991 124 Y HN -0.419 7.864 8.280 0.047 0.025 0.545 125 V N -7.500 112.521 119.914 0.178 0.000 3.528 125 V HA 0.212 nan 4.120 nan 0.000 0.294 125 V C -0.223 175.908 176.094 0.062 0.000 1.404 125 V CA -1.288 61.077 62.300 0.109 0.000 1.065 125 V CB 0.067 31.957 31.823 0.112 0.000 0.904 125 V HN -0.603 7.662 8.190 0.177 0.031 0.435 126 Q N 2.803 122.631 119.800 0.046 0.000 2.311 126 Q HA -0.009 nan 4.340 nan 0.000 0.272 126 Q C 1.562 177.572 176.000 0.017 0.000 1.012 126 Q CA 0.639 56.457 55.803 0.025 0.000 0.891 126 Q CB -0.337 28.407 28.738 0.011 0.000 1.201 126 Q HN -0.508 7.789 8.270 0.045 0.000 0.391 127 G N 2.304 111.113 108.800 0.015 0.000 2.184 127 G HA2 -0.377 nan 3.960 nan 0.000 0.264 127 G HA3 -0.377 nan 3.960 nan 0.000 0.264 127 G C 0.223 175.129 174.900 0.010 0.000 0.975 127 G CA 0.709 45.815 45.100 0.010 0.000 0.642 127 G HN 0.637 8.937 8.290 0.017 0.000 0.536 128 c N 0.233 118.841 118.600 0.014 0.000 2.539 128 c HA 0.099 nan 4.570 nan 0.000 0.268 128 c C 0.673 174.769 174.090 0.010 0.000 1.395 128 c CA -0.477 55.858 56.329 0.010 0.000 1.757 128 c CB -0.426 42.090 42.510 0.010 0.000 1.851 128 c HN -0.329 7.843 8.230 0.020 0.069 0.545 129 G N -0.908 107.900 108.800 0.013 0.000 2.198 129 G HA2 -0.377 nan 3.960 nan 0.000 0.257 129 G HA3 -0.377 nan 3.960 nan 0.000 0.257 129 G C -0.763 174.146 174.900 0.014 0.000 1.042 129 G CA 0.364 45.472 45.100 0.013 0.000 0.791 129 G HN 0.328 8.586 8.290 0.016 0.041 0.502 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 nan 4.120 nan 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 0.024 0.000 1.184 130 V HN 0.000 8.204 8.190 0.023 0.000 0.556