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 1d6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRLWcNDGKT 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 0.000 176.563 176.600 -0.062 0.000 0.988 1 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 1 K CB 0.000 32.352 32.500 -0.247 0.000 1.064 2 V N 5.704 125.588 119.914 -0.050 0.000 2.334 2 V HA 0.336 4.459 4.120 0.005 0.000 0.267 2 V C 0.135 176.248 176.094 0.032 0.000 1.040 2 V CA -0.475 61.854 62.300 0.048 0.000 0.866 2 V CB -0.142 31.708 31.823 0.046 0.000 1.019 2 V HN 0.568 nan 8.190 nan 0.000 0.468 3 F N 2.703 122.667 119.950 0.024 0.000 2.535 3 F HA 0.240 4.769 4.527 0.004 0.000 0.332 3 F C 0.884 176.684 175.800 0.001 0.000 1.208 3 F CA 0.363 58.343 58.000 -0.032 0.000 1.330 3 F CB 0.544 39.465 39.000 -0.132 0.000 1.167 3 F HN 0.454 nan 8.300 nan 0.000 0.597 4 E N 0.806 121.106 120.200 0.168 0.000 2.250 4 E HA 0.268 4.621 4.350 0.005 0.000 0.269 4 E C 0.959 177.575 176.600 0.027 0.000 1.018 4 E CA -0.444 56.021 56.400 0.108 0.000 0.873 4 E CB 1.143 30.879 29.700 0.059 0.000 1.134 4 E HN 0.465 nan 8.360 nan 0.000 0.403 5 R N 1.819 122.342 120.500 0.038 0.000 2.132 5 R HA -0.200 4.142 4.340 0.005 0.000 0.233 5 R C 1.731 177.964 176.300 -0.113 0.000 1.125 5 R CA 2.544 58.604 56.100 -0.066 0.000 0.914 5 R CB -0.837 29.530 30.300 0.111 0.000 0.845 5 R HN 0.723 nan 8.270 nan 0.000 0.431 6 c N 0.536 119.121 118.600 -0.026 0.000 2.432 6 c HA -0.031 4.542 4.570 0.005 0.000 0.280 6 c C 2.527 176.604 174.090 -0.022 0.000 1.353 6 c CA 0.788 57.105 56.329 -0.020 0.000 1.766 6 c CB -0.884 41.629 42.510 0.005 0.000 1.924 6 c HN 0.692 nan 8.230 nan 0.000 0.509 7 E N 0.919 121.124 120.200 0.008 0.000 2.058 7 E HA -0.263 4.090 4.350 0.005 0.000 0.194 7 E C 2.031 178.665 176.600 0.057 0.000 0.997 7 E CA 1.327 57.768 56.400 0.069 0.000 0.801 7 E CB -0.244 29.535 29.700 0.131 0.000 0.746 7 E HN 0.491 nan 8.360 nan 0.000 0.450 8 L N 0.822 122.004 121.223 -0.068 0.000 2.056 8 L HA -0.022 4.321 4.340 0.005 0.000 0.207 8 L C 2.307 179.002 176.870 -0.293 0.000 1.078 8 L CA 2.106 56.712 54.840 -0.390 0.000 0.749 8 L CB -0.828 40.832 42.059 -0.665 0.000 0.901 8 L HN 0.239 nan 8.230 nan 0.000 0.433 9 A N -0.044 122.664 122.820 -0.188 0.000 1.865 9 A HA -0.256 4.067 4.320 0.005 0.000 0.217 9 A C 2.405 179.943 177.584 -0.077 0.000 1.191 9 A CA 2.098 54.072 52.037 -0.106 0.000 0.623 9 A CB -0.629 18.341 19.000 -0.050 0.000 0.826 9 A HN 0.516 nan 8.150 nan 0.000 0.444 10 R N -1.061 119.407 120.500 -0.052 0.000 2.096 10 R HA -0.094 4.249 4.340 0.005 0.000 0.235 10 R C 2.291 178.562 176.300 -0.048 0.000 1.127 10 R CA 1.754 57.834 56.100 -0.033 0.000 0.968 10 R CB -0.882 29.411 30.300 -0.011 0.000 0.861 10 R HN 0.559 nan 8.270 nan 0.000 0.440 11 T N 1.809 116.323 114.554 -0.066 0.000 2.674 11 T HA -0.097 4.256 4.350 0.005 0.000 0.265 11 T C 1.924 176.547 174.700 -0.128 0.000 1.039 11 T CA 1.145 63.196 62.100 -0.080 0.000 1.150 11 T CB -0.171 68.639 68.868 -0.097 0.000 0.864 11 T HN 0.135 nan 8.240 nan 0.000 0.427 12 L N 0.456 121.574 121.223 -0.175 0.000 2.141 12 L HA -0.053 4.289 4.340 0.005 0.000 0.209 12 L C 2.697 179.470 176.870 -0.160 0.000 1.094 12 L CA 1.232 55.955 54.840 -0.196 0.000 0.763 12 L CB -0.420 41.518 42.059 -0.202 0.000 0.908 12 L HN 0.206 nan 8.230 nan 0.000 0.437 13 K N 0.344 120.683 120.400 -0.100 0.000 2.025 13 K HA -0.183 4.139 4.320 0.005 0.000 0.207 13 K C 2.325 178.885 176.600 -0.067 0.000 1.049 13 K CA 1.090 57.339 56.287 -0.064 0.000 0.933 13 K CB 0.007 32.489 32.500 -0.030 0.000 0.714 13 K HN 0.074 nan 8.250 nan 0.000 0.438 14 R N 0.434 120.895 120.500 -0.063 0.000 2.159 14 R HA -0.058 4.285 4.340 0.005 0.000 0.237 14 R C 1.569 177.825 176.300 -0.073 0.000 1.131 14 R CA 0.973 57.041 56.100 -0.053 0.000 0.982 14 R CB -0.026 30.250 30.300 -0.041 0.000 0.868 14 R HN 0.225 nan 8.270 nan 0.000 0.453 15 L N -0.496 120.661 121.223 -0.110 0.000 2.629 15 L HA 0.202 4.545 4.340 0.005 0.000 0.230 15 L C 0.964 177.722 176.870 -0.187 0.000 1.151 15 L CA 0.357 55.110 54.840 -0.146 0.000 0.924 15 L CB 0.557 42.511 42.059 -0.176 0.000 1.137 15 L HN 0.453 nan 8.230 nan 0.000 0.457 16 G N -0.457 108.258 108.800 -0.142 0.000 2.153 16 G HA2 -0.312 3.651 3.960 0.005 0.000 0.252 16 G HA3 -0.312 3.651 3.960 0.005 0.000 0.252 16 G C 0.928 175.733 174.900 -0.159 0.000 0.994 16 G CA 0.324 45.352 45.100 -0.119 0.000 0.698 16 G HN 0.173 nan 8.290 nan 0.000 0.521 17 M N 0.180 119.624 119.600 -0.259 0.000 2.419 17 M HA 0.099 4.582 4.480 0.005 0.000 0.264 17 M C 0.930 177.194 176.300 -0.060 0.000 1.082 17 M CA 0.543 55.596 55.300 -0.411 0.000 1.119 17 M CB -0.532 31.621 32.600 -0.745 0.000 1.398 17 M HN 0.294 nan 8.290 nan 0.000 0.453 18 D N 0.528 120.950 120.400 0.036 0.000 2.339 18 D HA 0.338 4.980 4.640 0.005 0.000 0.256 18 D C 1.140 177.542 176.300 0.171 0.000 1.214 18 D CA 1.218 55.306 54.000 0.147 0.000 0.877 18 D CB 0.354 41.203 40.800 0.082 0.000 1.111 18 D HN 0.516 nan 8.370 nan 0.000 0.478 19 G N 3.545 112.474 108.800 0.215 0.000 2.179 19 G HA2 -0.335 3.627 3.960 0.005 0.000 0.260 19 G HA3 -0.335 3.627 3.960 0.005 0.000 0.260 19 G C 0.262 175.253 174.900 0.152 0.000 0.977 19 G CA 0.255 45.440 45.100 0.142 0.000 0.641 19 G HN 0.597 nan 8.290 nan 0.000 0.533 20 Y N 1.893 122.283 120.300 0.151 0.000 2.650 20 Y HA 0.350 4.903 4.550 0.004 0.000 0.331 20 Y C 1.559 177.544 175.900 0.140 0.000 1.165 20 Y CA 0.643 58.818 58.100 0.125 0.000 1.473 20 Y CB 0.154 38.674 38.460 0.100 0.000 1.224 20 Y HN 0.397 nan 8.280 nan 0.000 0.533 21 R N 4.057 124.230 120.500 -0.545 0.000 3.641 21 R HA -0.250 4.093 4.340 0.005 0.000 0.286 21 R C 1.033 177.237 176.300 -0.161 0.000 1.153 21 R CA 0.962 56.837 56.100 -0.375 0.000 0.775 21 R CB -1.643 28.428 30.300 -0.381 0.000 1.215 21 R HN 1.412 nan 8.270 nan 0.000 0.474 22 G N -0.525 108.218 108.800 -0.094 0.000 2.199 22 G HA2 -0.314 3.649 3.960 0.005 0.000 0.254 22 G HA3 -0.314 3.649 3.960 0.005 0.000 0.254 22 G C 0.296 175.172 174.900 -0.040 0.000 0.982 22 G CA 0.289 45.358 45.100 -0.052 0.000 0.632 22 G HN 0.402 nan 8.290 nan 0.000 0.529 23 I N 3.082 123.629 120.570 -0.039 0.000 2.436 23 I HA 0.284 4.456 4.170 0.005 0.000 0.289 23 I C 1.057 177.188 176.117 0.023 0.000 1.083 23 I CA -0.285 60.934 61.300 -0.135 0.000 1.372 23 I CB 0.802 38.525 38.000 -0.462 0.000 1.408 23 I HN 0.214 nan 8.210 nan 0.000 0.516 24 S N 5.626 121.316 115.700 -0.017 0.000 2.576 24 S HA 0.037 4.510 4.470 0.005 0.000 0.272 24 S C 0.979 175.685 174.600 0.175 0.000 1.352 24 S CA -0.748 57.500 58.200 0.079 0.000 1.021 24 S CB 1.181 64.418 63.200 0.061 0.000 0.887 24 S HN 0.548 nan 8.310 nan 0.000 0.542 25 L N 1.797 123.150 121.223 0.216 0.000 2.046 25 L HA -0.061 4.282 4.340 0.005 0.000 0.208 25 L C 2.518 179.512 176.870 0.206 0.000 1.077 25 L CA 2.256 57.248 54.840 0.254 0.000 0.747 25 L CB -1.407 40.737 42.059 0.141 0.000 0.896 25 L HN 0.916 nan 8.230 nan 0.000 0.432 26 A N -0.924 121.988 122.820 0.152 0.000 1.972 26 A HA -0.201 4.122 4.320 0.005 0.000 0.219 26 A C 2.093 179.738 177.584 0.102 0.000 1.169 26 A CA 1.708 53.839 52.037 0.156 0.000 0.635 26 A CB -0.660 18.456 19.000 0.193 0.000 0.810 26 A HN 0.581 nan 8.150 nan 0.000 0.446 27 N N -0.952 117.790 118.700 0.070 0.000 2.142 27 N HA -0.168 4.575 4.740 0.005 0.000 0.186 27 N C 1.543 177.022 175.510 -0.053 0.000 1.023 27 N CA 1.402 54.476 53.050 0.039 0.000 0.852 27 N CB -0.400 38.033 38.487 -0.091 0.000 0.998 27 N HN 0.785 nan 8.380 nan 0.000 0.424 28 W N 0.884 122.155 121.300 -0.049 0.000 2.402 28 W HA 0.076 4.738 4.660 0.004 0.000 0.286 28 W C 2.303 178.801 176.519 -0.035 0.000 1.221 28 W CA 0.054 57.343 57.345 -0.093 0.000 1.257 28 W CB -0.085 29.314 29.460 -0.101 0.000 1.120 28 W HN -0.008 nan 8.180 nan 0.000 0.551 29 M N -0.995 118.694 119.600 0.147 0.000 2.200 29 M HA -0.144 4.339 4.480 0.005 0.000 0.265 29 M C 2.168 178.372 176.300 -0.160 0.000 1.066 29 M CA 1.022 56.342 55.300 0.033 0.000 1.127 29 M CB -1.791 30.845 32.600 0.060 0.000 1.379 29 M HN 0.170 nan 8.290 nan 0.000 0.420 30 c N 1.435 119.833 118.600 -0.337 0.000 2.436 30 c HA -0.155 4.418 4.570 0.005 0.000 0.277 30 c C 2.889 176.960 174.090 -0.032 0.000 1.241 30 c CA 1.332 57.346 56.329 -0.525 0.000 1.721 30 c CB -1.214 41.124 42.510 -0.287 0.000 2.043 30 c HN 0.611 nan 8.230 nan 0.000 0.472 31 L N 2.372 123.686 121.223 0.152 0.000 2.083 31 L HA 0.139 4.481 4.340 0.005 0.000 0.209 31 L C 2.400 179.346 176.870 0.126 0.000 1.083 31 L CA 2.656 57.622 54.840 0.209 0.000 0.752 31 L CB -1.616 40.508 42.059 0.109 0.000 0.899 31 L HN 0.259 nan 8.230 nan 0.000 0.433 32 A N 0.103 122.983 122.820 0.101 0.000 1.930 32 A HA -0.182 4.141 4.320 0.005 0.000 0.217 32 A C 2.339 179.901 177.584 -0.037 0.000 1.175 32 A CA 1.849 53.924 52.037 0.063 0.000 0.627 32 A CB -0.633 18.406 19.000 0.064 0.000 0.815 32 A HN 0.508 nan 8.150 nan 0.000 0.443 33 K N -0.454 119.835 120.400 -0.186 0.000 1.991 33 K HA -0.180 4.143 4.320 0.005 0.000 0.212 33 K C 1.516 177.677 176.600 -0.732 0.000 1.049 33 K CA 2.052 57.861 56.287 -0.797 0.000 0.932 33 K CB -0.705 31.284 32.500 -0.852 0.000 0.717 33 K HN 0.643 nan 8.250 nan 0.000 0.441 34 W N 0.975 122.232 121.300 -0.072 0.000 2.678 34 W HA 0.068 4.729 4.660 0.001 0.000 0.256 34 W C 1.960 178.492 176.519 0.022 0.000 1.280 34 W CA 0.052 57.385 57.345 -0.020 0.000 1.345 34 W CB 0.248 29.709 29.460 0.002 0.000 1.118 34 W HN 0.123 nan 8.180 nan 0.000 0.629 35 E N -0.288 120.015 120.200 0.172 0.000 2.102 35 E HA -0.060 4.293 4.350 0.005 0.000 0.190 35 E C 1.875 178.536 176.600 0.101 0.000 0.971 35 E CA 1.640 58.152 56.400 0.186 0.000 0.821 35 E CB -0.328 29.515 29.700 0.238 0.000 0.777 35 E HN 0.280 nan 8.360 nan 0.000 0.460 36 S N -2.035 113.672 115.700 0.011 0.000 2.817 36 S HA 0.314 4.787 4.470 0.005 0.000 0.262 36 S C 1.269 175.814 174.600 -0.092 0.000 1.051 36 S CA 0.311 58.504 58.200 -0.012 0.000 1.185 36 S CB 0.928 64.133 63.200 0.009 0.000 1.152 36 S HN 0.225 nan 8.310 nan 0.000 0.653 37 G N 1.830 110.475 108.800 -0.260 0.000 2.305 37 G HA2 -0.345 3.618 3.960 0.005 0.000 0.287 37 G HA3 -0.345 3.618 3.960 0.005 0.000 0.287 37 G C 0.242 174.964 174.900 -0.298 0.000 1.036 37 G CA 0.171 45.010 45.100 -0.435 0.000 0.887 37 G HN 0.947 nan 8.290 nan 0.000 0.505 38 Y N -3.193 117.055 120.300 -0.087 0.000 3.825 38 Y HA -0.266 4.287 4.550 0.006 0.000 0.221 38 Y C 1.030 176.960 175.900 0.050 0.000 1.195 38 Y CA 0.439 58.518 58.100 -0.034 0.000 1.699 38 Y CB -1.572 36.896 38.460 0.014 0.000 1.531 38 Y HN 0.574 nan 8.280 nan 0.000 0.640 39 N N 0.977 119.756 118.700 0.132 0.000 2.476 39 N HA 0.178 4.920 4.740 0.005 0.000 0.257 39 N C 0.827 176.391 175.510 0.090 0.000 0.970 39 N CA 0.194 53.304 53.050 0.100 0.000 0.938 39 N CB 1.302 39.817 38.487 0.048 0.000 1.144 39 N HN 0.198 nan 8.380 nan 0.000 0.500 40 T N 0.885 115.508 114.554 0.115 0.000 2.962 40 T HA -0.023 4.329 4.350 0.005 0.000 0.270 40 T C 0.939 175.697 174.700 0.097 0.000 1.088 40 T CA 0.897 63.062 62.100 0.108 0.000 1.127 40 T CB 0.021 68.969 68.868 0.132 0.000 0.883 40 T HN 0.361 nan 8.240 nan 0.000 0.493 41 R N 1.465 122.012 120.500 0.078 0.000 2.388 41 R HA 0.533 4.876 4.340 0.005 0.000 0.247 41 R C 0.637 176.980 176.300 0.072 0.000 0.931 41 R CA 0.087 56.234 56.100 0.078 0.000 1.082 41 R CB -0.525 29.807 30.300 0.054 0.000 1.135 41 R HN 0.517 nan 8.270 nan 0.000 0.525 42 A N 1.880 124.743 122.820 0.071 0.000 2.409 42 A HA 0.361 4.684 4.320 0.005 0.000 0.267 42 A C 0.369 177.982 177.584 0.048 0.000 1.127 42 A CA 0.078 52.147 52.037 0.054 0.000 0.795 42 A CB 0.219 19.251 19.000 0.053 0.000 1.061 42 A HN 0.282 nan 8.150 nan 0.000 0.502 43 T N 0.323 114.878 114.554 0.002 0.000 2.952 43 T HA 0.642 4.995 4.350 0.005 0.000 0.305 43 T C -0.940 173.726 174.700 -0.057 0.000 1.064 43 T CA -0.900 61.146 62.100 -0.091 0.000 1.008 43 T CB 1.111 69.863 68.868 -0.193 0.000 1.078 43 T HN 0.570 nan 8.240 nan 0.000 0.459 44 N N 1.080 119.745 118.700 -0.057 0.000 2.352 44 N HA 0.443 5.185 4.740 0.005 0.000 0.291 44 N C -1.940 173.588 175.510 0.030 0.000 1.040 44 N CA -0.753 52.302 53.050 0.009 0.000 0.864 44 N CB 2.047 40.553 38.487 0.032 0.000 1.440 44 N HN 0.761 nan 8.380 nan 0.000 0.483 45 Y N 2.250 122.512 120.300 -0.064 0.000 2.328 45 Y HA 0.374 4.926 4.550 0.003 0.000 0.337 45 Y C -0.522 175.368 175.900 -0.018 0.000 1.008 45 Y CA -0.749 57.320 58.100 -0.051 0.000 1.129 45 Y CB 0.832 39.262 38.460 -0.050 0.000 1.185 45 Y HN 0.460 nan 8.280 nan 0.000 0.476 46 N N 4.998 123.312 118.700 -0.643 0.000 2.500 46 N HA 0.173 4.916 4.740 0.005 0.000 0.236 46 N C 0.305 175.320 175.510 -0.825 0.000 1.022 46 N CA 0.439 53.181 53.050 -0.513 0.000 0.935 46 N CB 1.506 39.826 38.487 -0.278 0.000 1.147 46 N HN 0.951 nan 8.380 nan 0.000 0.512 47 A N 3.121 125.596 122.820 -0.575 0.000 2.070 47 A HA -0.002 4.320 4.320 0.005 0.000 0.220 47 A C 1.832 179.317 177.584 -0.165 0.000 1.159 47 A CA 1.588 53.440 52.037 -0.309 0.000 0.656 47 A CB -0.519 18.489 19.000 0.013 0.000 0.800 47 A HN 0.677 nan 8.150 nan 0.000 0.453 48 G N 0.859 109.565 108.800 -0.157 0.000 2.424 48 G HA2 -0.174 3.789 3.960 0.005 0.000 0.214 48 G HA3 -0.174 3.789 3.960 0.005 0.000 0.214 48 G C 1.007 175.856 174.900 -0.085 0.000 1.202 48 G CA 1.159 46.206 45.100 -0.089 0.000 0.793 48 G HN 0.670 nan 8.290 nan 0.000 0.534 49 D N -0.871 119.462 120.400 -0.111 0.000 2.328 49 D HA 0.055 4.698 4.640 0.005 0.000 0.221 49 D C 0.995 177.249 176.300 -0.077 0.000 1.072 49 D CA -0.498 53.456 54.000 -0.078 0.000 0.850 49 D CB -0.276 40.485 40.800 -0.066 0.000 0.922 49 D HN 0.315 nan 8.370 nan 0.000 0.516 50 R N -0.473 119.944 120.500 -0.137 0.000 3.422 50 R HA -0.152 4.191 4.340 0.005 0.000 0.267 50 R C -0.523 175.808 176.300 0.053 0.000 1.074 50 R CA 0.928 56.996 56.100 -0.053 0.000 0.718 50 R CB -2.597 27.752 30.300 0.082 0.000 1.157 50 R HN 0.545 nan 8.270 nan 0.000 0.440 51 S N -2.068 113.594 115.700 -0.064 0.000 2.671 51 S HA 0.743 5.216 4.470 0.005 0.000 0.299 51 S C -0.062 174.589 174.600 0.085 0.000 1.116 51 S CA -0.763 57.486 58.200 0.082 0.000 0.912 51 S CB 2.975 66.202 63.200 0.044 0.000 1.130 51 S HN 0.059 nan 8.310 nan 0.000 0.501 52 T N 1.239 115.907 114.554 0.190 0.000 2.932 52 T HA 0.600 4.952 4.350 0.005 0.000 0.289 52 T C -1.642 173.075 174.700 0.028 0.000 1.039 52 T CA -0.521 61.622 62.100 0.071 0.000 1.024 52 T CB 1.341 70.146 68.868 -0.106 0.000 1.090 52 T HN 0.634 nan 8.240 nan 0.000 0.496 53 D N 1.153 121.515 120.400 -0.064 0.000 2.381 53 D HA 0.411 5.054 4.640 0.005 0.000 0.235 53 D C -1.102 175.181 176.300 -0.028 0.000 1.068 53 D CA -0.109 53.934 54.000 0.071 0.000 0.832 53 D CB 0.682 41.544 40.800 0.104 0.000 1.101 53 D HN 0.383 nan 8.370 nan 0.000 0.515 54 Y N 1.123 121.517 120.300 0.156 0.000 2.387 54 Y HA 0.523 5.076 4.550 0.006 0.000 0.336 54 Y C 1.435 177.423 175.900 0.147 0.000 1.067 54 Y CA -0.362 57.821 58.100 0.138 0.000 1.114 54 Y CB 1.827 40.363 38.460 0.127 0.000 1.208 54 Y HN 0.588 nan 8.280 nan 0.000 0.458 55 G N 2.166 111.123 108.800 0.262 0.000 2.645 55 G HA2 -0.352 3.611 3.960 0.005 0.000 0.246 55 G HA3 -0.352 3.611 3.960 0.005 0.000 0.246 55 G C 0.760 175.727 174.900 0.112 0.000 1.322 55 G CA 0.247 45.454 45.100 0.178 0.000 0.898 55 G HN 0.849 nan 8.290 nan 0.000 0.573 56 I N -0.706 119.870 120.570 0.010 0.000 2.151 56 I HA -0.078 4.095 4.170 0.005 0.000 0.243 56 I C 2.174 178.148 176.117 -0.238 0.000 1.080 56 I CA 2.224 63.413 61.300 -0.185 0.000 1.339 56 I CB -0.147 37.617 38.000 -0.394 0.000 1.039 56 I HN 0.404 nan 8.210 nan 0.000 0.409 57 F N 0.531 120.576 119.950 0.159 0.000 2.660 57 F HA 0.186 4.717 4.527 0.006 0.000 0.302 57 F C 0.540 176.588 175.800 0.415 0.000 1.103 57 F CA -0.436 57.708 58.000 0.239 0.000 1.340 57 F CB 0.035 39.181 39.000 0.243 0.000 1.048 57 F HN -0.015 nan 8.300 nan 0.000 0.551 58 Q N 1.697 121.741 119.800 0.405 0.000 2.423 58 Q HA -0.209 4.134 4.340 0.005 0.000 0.368 58 Q C -0.357 175.875 176.000 0.386 0.000 1.371 58 Q CA 0.771 56.783 55.803 0.350 0.000 1.106 58 Q CB -1.298 27.617 28.738 0.296 0.000 1.263 58 Q HN 0.524 nan 8.270 nan 0.000 0.325 59 I N 1.551 122.352 120.570 0.385 0.000 2.342 59 I HA 0.119 4.291 4.170 0.005 0.000 0.291 59 I C 1.206 177.559 176.117 0.393 0.000 1.010 59 I CA -0.297 61.209 61.300 0.343 0.000 1.308 59 I CB 0.911 39.078 38.000 0.278 0.000 1.400 59 I HN 0.258 nan 8.210 nan 0.000 0.488 60 N N 3.918 122.856 118.700 0.398 0.000 2.492 60 N HA -0.051 4.692 4.740 0.005 0.000 0.262 60 N C 1.029 176.707 175.510 0.281 0.000 1.202 60 N CA 0.088 53.324 53.050 0.310 0.000 0.926 60 N CB 1.048 39.659 38.487 0.207 0.000 1.078 60 N HN 0.720 nan 8.380 nan 0.000 0.454 61 S N 3.204 119.063 115.700 0.266 0.000 2.607 61 S HA -0.041 4.432 4.470 0.005 0.000 0.224 61 S C 1.613 176.256 174.600 0.071 0.000 0.969 61 S CA 0.170 58.498 58.200 0.213 0.000 0.927 61 S CB 0.113 63.527 63.200 0.357 0.000 0.772 61 S HN 0.731 nan 8.310 nan 0.000 0.533 62 R N 0.223 120.723 120.500 0.000 0.000 2.112 62 R HA 0.223 4.566 4.340 0.005 0.000 0.216 62 R C 1.535 177.709 176.300 -0.209 0.000 1.080 62 R CA 0.697 56.749 56.100 -0.080 0.000 0.996 62 R CB -0.063 30.188 30.300 -0.081 0.000 0.902 62 R HN 0.348 nan 8.270 nan 0.000 0.449 63 L N -1.375 119.616 121.223 -0.386 0.000 2.269 63 L HA 0.145 4.487 4.340 0.005 0.000 0.200 63 L C 1.656 178.060 176.870 -0.778 0.000 1.069 63 L CA 1.037 55.412 54.840 -0.775 0.000 0.804 63 L CB -1.409 39.822 42.059 -1.379 0.000 0.987 63 L HN 0.266 nan 8.230 nan 0.000 0.468 64 W N 0.561 121.831 121.300 -0.050 0.000 2.728 64 W HA 0.131 4.793 4.660 0.004 0.000 0.270 64 W C 1.523 178.003 176.519 -0.065 0.000 1.150 64 W CA -0.153 57.152 57.345 -0.066 0.000 1.518 64 W CB -0.491 28.941 29.460 -0.046 0.000 1.069 64 W HN 0.127 nan 8.180 nan 0.000 0.590 65 c N 0.461 119.164 118.600 0.172 0.000 2.564 65 c HA 0.745 5.318 4.570 0.005 0.000 0.381 65 c C -0.300 173.790 174.090 0.001 0.000 1.297 65 c CA -1.039 55.326 56.329 0.060 0.000 1.846 65 c CB 0.825 43.344 42.510 0.017 0.000 2.198 65 c HN 0.275 nan 8.230 nan 0.000 0.507 66 N N 0.144 118.822 118.700 -0.038 0.000 2.346 66 N HA 0.448 5.190 4.740 0.005 0.000 0.289 66 N C -0.381 175.091 175.510 -0.064 0.000 1.027 66 N CA -0.209 52.822 53.050 -0.031 0.000 0.864 66 N CB 1.386 39.868 38.487 -0.008 0.000 1.370 66 N HN 0.837 nan 8.380 nan 0.000 0.481 67 D N 2.022 122.410 120.400 -0.021 0.000 2.469 67 D HA 0.228 4.871 4.640 0.005 0.000 0.213 67 D C 1.240 177.561 176.300 0.036 0.000 1.135 67 D CA 0.396 54.397 54.000 0.003 0.000 0.834 67 D CB -0.115 40.753 40.800 0.113 0.000 1.009 67 D HN 0.734 nan 8.370 nan 0.000 0.507 68 G N 1.977 110.796 108.800 0.031 0.000 2.347 68 G HA2 -0.425 3.537 3.960 0.005 0.000 0.247 68 G HA3 -0.425 3.537 3.960 0.005 0.000 0.247 68 G C 0.995 175.918 174.900 0.039 0.000 1.037 68 G CA 0.673 45.791 45.100 0.030 0.000 0.622 68 G HN 0.607 nan 8.290 nan 0.000 0.521 69 K N 0.244 120.679 120.400 0.059 0.000 2.397 69 K HA 0.407 4.730 4.320 0.005 0.000 0.202 69 K C 0.003 176.651 176.600 0.081 0.000 1.022 69 K CA 0.477 56.801 56.287 0.061 0.000 1.141 69 K CB 0.421 32.955 32.500 0.057 0.000 0.857 69 K HN 0.211 nan 8.250 nan 0.000 0.514 70 T N 3.763 118.367 114.554 0.083 0.000 2.743 70 T HA 0.281 4.634 4.350 0.005 0.000 0.292 70 T C -2.639 172.089 174.700 0.046 0.000 0.972 70 T CA -1.649 60.503 62.100 0.085 0.000 0.967 70 T CB 1.480 70.409 68.868 0.101 0.000 0.926 70 T HN 0.008 nan 8.240 nan 0.000 0.459 71 P HA 0.214 nan 4.420 nan 0.000 0.258 71 P C 0.913 178.212 177.300 -0.002 0.000 1.187 71 P CA 0.739 63.850 63.100 0.019 0.000 0.767 71 P CB 0.125 31.838 31.700 0.022 0.000 0.770 72 G N 2.715 111.509 108.800 -0.010 0.000 2.246 72 G HA2 -0.114 3.849 3.960 0.005 0.000 0.273 72 G HA3 -0.114 3.849 3.960 0.005 0.000 0.273 72 G C 0.418 175.290 174.900 -0.045 0.000 1.055 72 G CA -0.168 44.915 45.100 -0.027 0.000 0.851 72 G HN 0.820 nan 8.290 nan 0.000 0.500 73 A N -1.084 121.715 122.820 -0.036 0.000 2.425 73 A HA 0.697 5.020 4.320 0.005 0.000 0.249 73 A C 1.362 178.901 177.584 -0.074 0.000 1.084 73 A CA 0.570 52.574 52.037 -0.055 0.000 0.781 73 A CB 1.035 20.020 19.000 -0.025 0.000 1.019 73 A HN 1.023 nan 8.150 nan 0.000 0.490 74 V N 1.619 121.459 119.914 -0.124 0.000 3.212 74 V HA 0.038 4.161 4.120 0.005 0.000 0.244 74 V C 0.877 176.891 176.094 -0.134 0.000 1.151 74 V CA 0.814 63.031 62.300 -0.138 0.000 1.119 74 V CB -1.055 30.638 31.823 -0.216 0.000 0.838 74 V HN 1.051 nan 8.190 nan 0.000 0.470 75 N N 0.604 119.218 118.700 -0.144 0.000 2.671 75 N HA -0.238 4.505 4.740 0.005 0.000 0.261 75 N C 0.684 176.022 175.510 -0.286 0.000 1.053 75 N CA 0.782 53.755 53.050 -0.128 0.000 0.732 75 N CB -0.809 37.651 38.487 -0.045 0.000 0.887 75 N HN 0.532 nan 8.380 nan 0.000 0.546 76 A N -0.145 122.529 122.820 -0.243 0.000 2.016 76 A HA -0.014 4.308 4.320 0.005 0.000 0.217 76 A C 2.323 179.748 177.584 -0.265 0.000 1.162 76 A CA 1.241 53.120 52.037 -0.263 0.000 0.662 76 A CB -0.209 18.768 19.000 -0.038 0.000 0.812 76 A HN 0.679 nan 8.150 nan 0.000 0.450 77 c N -1.430 117.147 118.600 -0.040 0.000 2.539 77 c HA 0.180 4.753 4.570 0.005 0.000 0.268 77 c C 0.772 174.876 174.090 0.023 0.000 1.395 77 c CA 0.320 56.669 56.329 0.033 0.000 1.757 77 c CB -1.911 40.673 42.510 0.123 0.000 1.851 77 c HN 0.811 nan 8.230 nan 0.000 0.545 78 H N -1.064 118.051 119.070 0.076 0.000 2.713 78 H HA -0.146 4.413 4.556 0.005 0.000 0.311 78 H C -0.125 175.221 175.328 0.030 0.000 1.175 78 H CA 0.356 56.429 56.048 0.042 0.000 1.143 78 H CB -1.478 28.305 29.762 0.034 0.000 1.434 78 H HN 0.433 nan 8.280 nan 0.000 0.418 79 L N -0.395 120.881 121.223 0.088 0.000 2.309 79 L HA 0.523 4.866 4.340 0.005 0.000 0.261 79 L C 0.419 177.297 176.870 0.012 0.000 1.021 79 L CA -0.909 53.961 54.840 0.050 0.000 0.823 79 L CB 2.139 44.222 42.059 0.040 0.000 1.366 79 L HN 0.197 nan 8.230 nan 0.000 0.423 80 S N -0.681 115.011 115.700 -0.013 0.000 2.541 80 S HA 0.136 4.608 4.470 0.005 0.000 0.283 80 S C 0.874 175.401 174.600 -0.122 0.000 1.196 80 S CA -0.732 57.436 58.200 -0.054 0.000 1.062 80 S CB 1.192 64.369 63.200 -0.038 0.000 1.009 80 S HN 0.692 nan 8.310 nan 0.000 0.502 81 c N 3.408 121.855 118.600 -0.255 0.000 2.430 81 c HA -0.010 4.563 4.570 0.005 0.000 0.288 81 c C 2.818 176.668 174.090 -0.400 0.000 1.448 81 c CA 0.843 56.852 56.329 -0.534 0.000 1.784 81 c CB -2.139 39.588 42.510 -1.305 0.000 1.776 81 c HN 0.983 nan 8.230 nan 0.000 0.547 82 S N 1.638 117.222 115.700 -0.193 0.000 2.406 82 S HA -0.010 4.463 4.470 0.005 0.000 0.228 82 S C 1.915 176.501 174.600 -0.023 0.000 1.020 82 S CA 1.099 59.259 58.200 -0.066 0.000 0.965 82 S CB -0.408 62.776 63.200 -0.026 0.000 0.798 82 S HN 0.603 nan 8.310 nan 0.000 0.488 83 A N 1.346 124.148 122.820 -0.030 0.000 2.121 83 A HA 0.309 4.631 4.320 0.005 0.000 0.218 83 A C 1.965 179.567 177.584 0.029 0.000 1.154 83 A CA 0.729 52.768 52.037 0.004 0.000 0.679 83 A CB -0.618 18.385 19.000 0.005 0.000 0.795 83 A HN 0.588 nan 8.150 nan 0.000 0.458 84 L N -1.091 120.148 121.223 0.026 0.000 2.628 84 L HA 0.225 4.568 4.340 0.005 0.000 0.229 84 L C 1.038 177.984 176.870 0.126 0.000 1.137 84 L CA 0.093 54.987 54.840 0.089 0.000 0.909 84 L CB 0.078 42.207 42.059 0.118 0.000 1.137 84 L HN 0.324 nan 8.230 nan 0.000 0.470 85 L N -1.061 120.222 121.223 0.101 0.000 2.766 85 L HA 0.193 4.536 4.340 0.005 0.000 0.242 85 L C 0.621 177.539 176.870 0.080 0.000 1.136 85 L CA -0.111 54.799 54.840 0.116 0.000 0.933 85 L CB 0.369 42.511 42.059 0.138 0.000 1.241 85 L HN 0.247 nan 8.230 nan 0.000 0.522 86 Q N 0.282 120.122 119.800 0.067 0.000 2.394 86 Q HA -0.001 4.342 4.340 0.005 0.000 0.248 86 Q C 0.158 176.194 176.000 0.059 0.000 0.992 86 Q CA -0.299 55.534 55.803 0.051 0.000 0.888 86 Q CB 0.993 29.757 28.738 0.043 0.000 1.257 86 Q HN 0.045 nan 8.270 nan 0.000 0.462 87 D N 0.348 120.766 120.400 0.030 0.000 2.310 87 D HA -0.108 4.534 4.640 0.005 0.000 0.212 87 D C 0.221 176.555 176.300 0.058 0.000 0.965 87 D CA 0.809 54.812 54.000 0.004 0.000 0.879 87 D CB -0.009 40.755 40.800 -0.061 0.000 0.921 87 D HN 0.399 nan 8.370 nan 0.000 0.510 88 N N 1.424 120.165 118.700 0.068 0.000 2.422 88 N HA 0.025 4.767 4.740 0.005 0.000 0.264 88 N C 0.828 176.405 175.510 0.111 0.000 1.063 88 N CA -0.185 52.920 53.050 0.091 0.000 0.959 88 N CB 1.059 39.575 38.487 0.048 0.000 1.087 88 N HN 0.093 nan 8.380 nan 0.000 0.483 89 I N 1.289 121.944 120.570 0.141 0.000 3.812 89 I HA 0.213 4.386 4.170 0.005 0.000 0.320 89 I C 1.649 177.791 176.117 0.041 0.000 1.276 89 I CA -0.306 61.045 61.300 0.085 0.000 1.164 89 I CB 0.045 38.050 38.000 0.009 0.000 1.009 89 I HN 0.383 nan 8.210 nan 0.000 0.431 90 A N 1.921 124.756 122.820 0.025 0.000 1.892 90 A HA -0.239 4.083 4.320 0.005 0.000 0.218 90 A C 1.938 179.514 177.584 -0.014 0.000 1.188 90 A CA 2.376 54.406 52.037 -0.011 0.000 0.631 90 A CB -0.650 18.345 19.000 -0.010 0.000 0.822 90 A HN 0.476 nan 8.150 nan 0.000 0.447 91 D N -0.397 120.010 120.400 0.012 0.000 2.144 91 D HA 0.026 4.668 4.640 0.005 0.000 0.200 91 D C 2.230 178.548 176.300 0.029 0.000 0.978 91 D CA 1.370 55.378 54.000 0.014 0.000 0.833 91 D CB -0.362 40.453 40.800 0.025 0.000 0.961 91 D HN 0.419 nan 8.370 nan 0.000 0.470 92 A N 0.403 123.267 122.820 0.075 0.000 1.930 92 A HA -0.104 4.219 4.320 0.005 0.000 0.217 92 A C 2.463 180.117 177.584 0.117 0.000 1.175 92 A CA 0.914 53.046 52.037 0.158 0.000 0.627 92 A CB -0.584 18.561 19.000 0.242 0.000 0.815 92 A HN 0.141 nan 8.150 nan 0.000 0.443 93 V N -0.364 119.569 119.914 0.032 0.000 2.427 93 V HA -0.191 3.932 4.120 0.005 0.000 0.248 93 V C 2.975 178.883 176.094 -0.310 0.000 1.051 93 V CA 1.780 63.965 62.300 -0.191 0.000 1.048 93 V CB -0.865 30.848 31.823 -0.184 0.000 0.666 93 V HN 0.609 nan 8.190 nan 0.000 0.456 94 A N -1.296 121.410 122.820 -0.190 0.000 1.897 94 A HA -0.239 4.083 4.320 0.005 0.000 0.215 94 A C 2.394 179.881 177.584 -0.162 0.000 1.181 94 A CA 1.763 53.686 52.037 -0.189 0.000 0.620 94 A CB -1.085 17.850 19.000 -0.108 0.000 0.821 94 A HN 0.588 nan 8.150 nan 0.000 0.443 95 c N -0.522 118.014 118.600 -0.106 0.000 2.453 95 c HA 0.116 4.688 4.570 0.005 0.000 0.277 95 c C 3.135 177.116 174.090 -0.182 0.000 1.262 95 c CA 1.200 57.475 56.329 -0.091 0.000 1.718 95 c CB -1.291 41.212 42.510 -0.012 0.000 2.031 95 c HN 0.667 nan 8.230 nan 0.000 0.480 96 A N 0.277 122.977 122.820 -0.199 0.000 1.978 96 A HA -0.195 4.127 4.320 0.005 0.000 0.220 96 A C 2.236 179.724 177.584 -0.160 0.000 1.170 96 A CA 1.846 53.763 52.037 -0.200 0.000 0.636 96 A CB -0.582 18.005 19.000 -0.688 0.000 0.810 96 A HN 0.786 nan 8.150 nan 0.000 0.448 97 K N -0.993 119.229 120.400 -0.296 0.000 2.097 97 K HA -0.146 4.177 4.320 0.005 0.000 0.205 97 K C 2.304 178.896 176.600 -0.014 0.000 1.050 97 K CA 1.361 57.518 56.287 -0.216 0.000 0.938 97 K CB -0.139 32.056 32.500 -0.509 0.000 0.718 97 K HN 0.364 nan 8.250 nan 0.000 0.442 98 R N 1.612 122.051 120.500 -0.100 0.000 2.081 98 R HA -0.106 4.236 4.340 0.005 0.000 0.235 98 R C 1.925 178.092 176.300 -0.222 0.000 1.131 98 R CA 1.391 57.442 56.100 -0.081 0.000 0.960 98 R CB -0.849 29.418 30.300 -0.055 0.000 0.856 98 R HN -0.053 nan 8.270 nan 0.000 0.436 99 V N 0.919 120.522 119.914 -0.518 0.000 2.287 99 V HA -0.271 3.851 4.120 0.005 0.000 0.248 99 V C 2.381 178.286 176.094 -0.314 0.000 1.053 99 V CA 1.973 63.739 62.300 -0.889 0.000 1.027 99 V CB -0.869 30.258 31.823 -1.159 0.000 0.646 99 V HN 0.461 nan 8.190 nan 0.000 0.447 100 V N -0.821 119.104 119.914 0.019 0.000 2.867 100 V HA -0.171 3.952 4.120 0.005 0.000 0.260 100 V C 2.228 178.365 176.094 0.071 0.000 1.099 100 V CA 1.693 64.074 62.300 0.136 0.000 1.122 100 V CB -1.091 30.923 31.823 0.318 0.000 0.708 100 V HN 0.485 nan 8.190 nan 0.000 0.490 101 R N 0.326 120.867 120.500 0.067 0.000 2.276 101 R HA 0.120 4.462 4.340 0.005 0.000 0.203 101 R C 0.424 176.754 176.300 0.050 0.000 1.017 101 R CA 0.371 56.505 56.100 0.057 0.000 1.010 101 R CB -0.247 30.103 30.300 0.083 0.000 0.900 101 R HN 0.503 nan 8.270 nan 0.000 0.469 102 D N 0.347 120.782 120.400 0.059 0.000 2.360 102 D HA 0.069 4.711 4.640 0.005 0.000 0.242 102 D C -1.432 174.902 176.300 0.056 0.000 1.184 102 D CA -1.987 52.071 54.000 0.097 0.000 0.930 102 D CB 0.794 41.718 40.800 0.207 0.000 1.161 102 D HN -0.261 nan 8.370 nan 0.000 0.447 103 P HA -0.243 nan 4.420 nan 0.000 0.222 103 P C 0.820 178.134 177.300 0.022 0.000 1.159 103 P CA 1.967 65.086 63.100 0.031 0.000 0.920 103 P CB 0.013 31.731 31.700 0.030 0.000 0.793 104 Q N -1.074 118.743 119.800 0.028 0.000 2.403 104 Q HA 0.170 4.512 4.340 0.005 0.000 0.203 104 Q C 1.290 177.292 176.000 0.003 0.000 0.932 104 Q CA 0.512 56.327 55.803 0.020 0.000 0.945 104 Q CB -0.567 28.189 28.738 0.031 0.000 1.045 104 Q HN 0.141 nan 8.270 nan 0.000 0.511 105 G N 2.572 111.368 108.800 -0.007 0.000 2.672 105 G HA2 -0.419 3.544 3.960 0.005 0.000 0.324 105 G HA3 -0.419 3.544 3.960 0.005 0.000 0.324 105 G C 0.522 175.415 174.900 -0.011 0.000 1.286 105 G CA 0.510 45.596 45.100 -0.023 0.000 1.004 105 G HN 0.534 nan 8.290 nan 0.000 0.548 106 I N 1.236 121.736 120.570 -0.117 0.000 3.176 106 I HA 0.077 4.250 4.170 0.005 0.000 0.275 106 I C 2.609 178.699 176.117 -0.045 0.000 1.298 106 I CA 0.902 62.094 61.300 -0.179 0.000 1.445 106 I CB -0.101 37.342 38.000 -0.928 0.000 1.075 106 I HN 0.425 nan 8.210 nan 0.000 0.482 107 R N 0.526 121.038 120.500 0.021 0.000 2.285 107 R HA -0.004 4.339 4.340 0.005 0.000 0.213 107 R C 2.152 178.551 176.300 0.164 0.000 1.068 107 R CA 0.937 57.148 56.100 0.184 0.000 1.004 107 R CB -0.341 30.044 30.300 0.142 0.000 0.873 107 R HN 0.391 nan 8.270 nan 0.000 0.467 108 A N -0.120 122.735 122.820 0.059 0.000 2.121 108 A HA -0.098 4.225 4.320 0.005 0.000 0.218 108 A C 0.066 177.567 177.584 -0.139 0.000 1.154 108 A CA 0.509 52.467 52.037 -0.131 0.000 0.679 108 A CB -0.102 18.631 19.000 -0.445 0.000 0.795 108 A HN 0.271 nan 8.150 nan 0.000 0.458 109 W N 0.280 121.645 121.300 0.109 0.000 2.278 109 W HA 0.382 5.044 4.660 0.004 0.000 0.317 109 W C 0.582 177.237 176.519 0.227 0.000 1.030 109 W CA -0.885 56.563 57.345 0.172 0.000 1.334 109 W CB 1.093 30.661 29.460 0.179 0.000 1.215 109 W HN -0.015 nan 8.180 nan 0.000 0.405 110 V N 3.430 123.551 119.914 0.345 0.000 2.282 110 V HA -0.354 3.768 4.120 0.005 0.000 0.249 110 V C 2.314 178.544 176.094 0.227 0.000 1.057 110 V CA 2.733 65.175 62.300 0.236 0.000 1.032 110 V CB -1.201 30.716 31.823 0.156 0.000 0.645 110 V HN 0.675 nan 8.190 nan 0.000 0.447 111 A N -1.301 121.685 122.820 0.277 0.000 2.019 111 A HA -0.247 4.076 4.320 0.005 0.000 0.219 111 A C 1.924 179.622 177.584 0.190 0.000 1.164 111 A CA 1.656 53.824 52.037 0.218 0.000 0.644 111 A CB -0.821 18.361 19.000 0.304 0.000 0.805 111 A HN 0.764 nan 8.150 nan 0.000 0.449 112 W N 0.788 122.174 121.300 0.144 0.000 2.418 112 W HA -0.089 4.574 4.660 0.004 0.000 0.292 112 W C 2.258 178.798 176.519 0.035 0.000 1.213 112 W CA 1.582 58.971 57.345 0.074 0.000 1.283 112 W CB 0.007 29.503 29.460 0.060 0.000 1.119 112 W HN 0.256 nan 8.180 nan 0.000 0.542 113 R N -0.146 120.409 120.500 0.092 0.000 2.073 113 R HA -0.093 4.250 4.340 0.005 0.000 0.229 113 R C 1.812 177.988 176.300 -0.208 0.000 1.120 113 R CA 1.524 57.565 56.100 -0.098 0.000 0.967 113 R CB -0.874 29.492 30.300 0.111 0.000 0.862 113 R HN 0.169 nan 8.270 nan 0.000 0.436 114 N N 0.582 119.206 118.700 -0.125 0.000 2.244 114 N HA -0.102 4.641 4.740 0.005 0.000 0.183 114 N C 1.438 176.787 175.510 -0.268 0.000 1.016 114 N CA 1.115 54.067 53.050 -0.163 0.000 0.866 114 N CB 0.006 38.427 38.487 -0.110 0.000 0.980 114 N HN 0.188 nan 8.380 nan 0.000 0.430 115 R N -0.963 119.330 120.500 -0.346 0.000 2.419 115 R HA 0.306 4.648 4.340 0.005 0.000 0.235 115 R C 0.830 176.912 176.300 -0.363 0.000 0.899 115 R CA 0.163 55.990 56.100 -0.455 0.000 1.048 115 R CB 0.365 30.157 30.300 -0.846 0.000 1.182 115 R HN 0.271 nan 8.270 nan 0.000 0.544 116 c N -0.359 117.952 118.600 -0.482 0.000 3.095 116 c HA 0.208 4.780 4.570 0.005 0.000 0.472 116 c C 1.197 174.897 174.090 -0.650 0.000 1.348 116 c CA -0.476 55.547 56.329 -0.509 0.000 2.206 116 c CB 0.125 42.251 42.510 -0.641 0.000 3.088 116 c HN 0.339 nan 8.230 nan 0.000 0.599 117 Q N 2.102 121.316 119.800 -0.977 0.000 2.283 117 Q HA 0.005 4.348 4.340 0.005 0.000 0.301 117 Q C -0.039 175.756 176.000 -0.341 0.000 1.063 117 Q CA 0.935 56.267 55.803 -0.784 0.000 0.952 117 Q CB -0.041 28.289 28.738 -0.680 0.000 1.166 117 Q HN 0.644 nan 8.270 nan 0.000 0.381 118 N N 1.486 120.073 118.700 -0.189 0.000 2.714 118 N HA -0.244 4.499 4.740 0.005 0.000 0.250 118 N C -1.025 174.436 175.510 -0.082 0.000 1.117 118 N CA 0.811 53.804 53.050 -0.093 0.000 0.719 118 N CB -0.390 38.049 38.487 -0.079 0.000 1.081 118 N HN 0.512 nan 8.380 nan 0.000 0.557 119 R N -0.054 120.392 120.500 -0.089 0.000 2.902 119 R HA 0.372 4.715 4.340 0.005 0.000 0.258 119 R C -0.865 175.441 176.300 0.009 0.000 1.071 119 R CA -0.833 55.240 56.100 -0.046 0.000 1.024 119 R CB 0.990 31.254 30.300 -0.061 0.000 1.184 119 R HN 0.037 nan 8.270 nan 0.000 0.492 120 D N 0.542 120.961 120.400 0.031 0.000 2.295 120 D HA 0.138 4.781 4.640 0.005 0.000 0.248 120 D C 0.458 176.829 176.300 0.119 0.000 1.154 120 D CA -0.157 53.877 54.000 0.058 0.000 0.857 120 D CB 1.105 41.927 40.800 0.037 0.000 1.117 120 D HN 0.296 nan 8.370 nan 0.000 0.468 121 V N 1.282 121.299 119.914 0.172 0.000 3.159 121 V HA 0.300 4.423 4.120 0.005 0.000 0.333 121 V C 1.546 177.856 176.094 0.360 0.000 1.424 121 V CA -0.338 62.172 62.300 0.350 0.000 1.125 121 V CB -0.030 31.978 31.823 0.309 0.000 1.075 121 V HN 0.413 nan 8.190 nan 0.000 0.482 122 R N 1.788 122.398 120.500 0.183 0.000 2.120 122 R HA -0.167 4.176 4.340 0.005 0.000 0.234 122 R C 2.248 178.607 176.300 0.098 0.000 1.123 122 R CA 1.983 58.163 56.100 0.132 0.000 0.975 122 R CB -0.314 30.032 30.300 0.076 0.000 0.866 122 R HN 0.852 nan 8.270 nan 0.000 0.446 123 Q N -0.371 119.434 119.800 0.008 0.000 2.368 123 Q HA -0.186 4.157 4.340 0.005 0.000 0.210 123 Q C 0.843 176.771 176.000 -0.120 0.000 0.982 123 Q CA 1.627 57.367 55.803 -0.105 0.000 0.884 123 Q CB -0.429 28.177 28.738 -0.220 0.000 0.933 123 Q HN 0.440 nan 8.270 nan 0.000 0.460 124 Y N 0.345 120.693 120.300 0.080 0.000 2.516 124 Y HA 0.059 4.611 4.550 0.004 0.000 0.291 124 Y C 1.716 177.652 175.900 0.059 0.000 1.131 124 Y CA 0.653 58.806 58.100 0.088 0.000 1.281 124 Y CB 0.660 39.192 38.460 0.120 0.000 1.013 124 Y HN 0.234 nan 8.280 nan 0.000 0.554 125 V N -3.563 116.459 119.914 0.180 0.000 3.346 125 V HA 0.288 4.411 4.120 0.005 0.000 0.309 125 V C -0.095 176.039 176.094 0.067 0.000 1.457 125 V CA -0.457 61.908 62.300 0.109 0.000 1.069 125 V CB -0.039 31.847 31.823 0.105 0.000 0.944 125 V HN -0.118 nan 8.190 nan 0.000 0.449 126 Q N 1.826 121.658 119.800 0.054 0.000 2.307 126 Q HA 0.628 4.971 4.340 0.005 0.000 0.259 126 Q C 1.116 177.130 176.000 0.023 0.000 0.998 126 Q CA 1.295 57.117 55.803 0.031 0.000 0.923 126 Q CB 0.810 29.559 28.738 0.018 0.000 1.196 126 Q HN 0.832 nan 8.270 nan 0.000 0.416 127 G N 1.370 110.182 108.800 0.021 0.000 2.179 127 G HA2 -0.276 3.686 3.960 0.005 0.000 0.220 127 G HA3 -0.276 3.686 3.960 0.005 0.000 0.220 127 G C 0.931 175.841 174.900 0.017 0.000 0.990 127 G CA 0.064 45.174 45.100 0.016 0.000 0.646 127 G HN 0.674 nan 8.290 nan 0.000 0.517 128 c N 0.542 119.155 118.600 0.021 0.000 2.481 128 c HA 0.474 5.047 4.570 0.005 0.000 0.275 128 c C 2.672 176.770 174.090 0.013 0.000 1.419 128 c CA 1.702 58.041 56.329 0.017 0.000 1.773 128 c CB -1.076 41.447 42.510 0.020 0.000 1.862 128 c HN 2.028 nan 8.230 nan 0.000 0.530 129 G N 0.260 109.069 108.800 0.015 0.000 2.317 129 G HA2 -0.272 3.691 3.960 0.005 0.000 0.227 129 G HA3 -0.272 3.691 3.960 0.005 0.000 0.227 129 G C 0.449 175.358 174.900 0.014 0.000 1.042 129 G CA 0.502 45.609 45.100 0.013 0.000 0.623 129 G HN 0.916 nan 8.290 nan 0.000 0.509 130 V N 0.000 119.923 119.914 0.016 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.311 62.300 0.018 0.000 1.235 130 V CB 0.000 31.833 31.823 0.017 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556