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 2zij_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR 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 0.000 176.595 176.600 -0.008 0.000 0.988 1 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 1 K CB 0.000 32.387 32.500 -0.188 0.000 1.064 2 V N 4.774 124.668 119.914 -0.034 0.000 2.311 2 V HA 0.401 4.523 4.120 0.004 0.000 0.275 2 V C -0.358 175.752 176.094 0.027 0.000 1.022 2 V CA -0.565 61.770 62.300 0.058 0.000 0.830 2 V CB 0.292 32.142 31.823 0.045 0.000 1.012 2 V HN 0.583 nan 8.190 nan 0.000 0.452 3 F N 3.058 123.011 119.950 0.006 0.000 2.506 3 F HA 0.208 4.737 4.527 0.003 0.000 0.351 3 F C 1.326 177.087 175.800 -0.064 0.000 1.136 3 F CA 0.025 57.991 58.000 -0.057 0.000 1.298 3 F CB 0.629 39.550 39.000 -0.132 0.000 1.145 3 F HN 0.456 nan 8.300 nan 0.000 0.593 4 E N 2.690 122.930 120.200 0.066 0.000 2.343 4 E HA 0.100 4.452 4.350 0.004 0.000 0.269 4 E C 0.976 177.507 176.600 -0.115 0.000 1.047 4 E CA -0.440 55.963 56.400 0.005 0.000 0.874 4 E CB 0.862 30.558 29.700 -0.007 0.000 1.033 4 E HN 0.631 nan 8.360 nan 0.000 0.409 5 R N 1.568 121.961 120.500 -0.179 0.000 2.143 5 R HA -0.238 4.105 4.340 0.004 0.000 0.239 5 R C 1.902 178.084 176.300 -0.198 0.000 1.126 5 R CA 2.645 58.557 56.100 -0.313 0.000 0.927 5 R CB -0.473 29.784 30.300 -0.072 0.000 0.860 5 R HN 0.636 nan 8.270 nan 0.000 0.433 6 c N 0.342 118.895 118.600 -0.078 0.000 2.435 6 c HA -0.017 4.556 4.570 0.004 0.000 0.279 6 c C 2.530 176.605 174.090 -0.026 0.000 1.321 6 c CA 0.562 56.867 56.329 -0.039 0.000 1.752 6 c CB -0.852 41.650 42.510 -0.014 0.000 1.959 6 c HN 0.653 nan 8.230 nan 0.000 0.500 7 E N 0.780 120.977 120.200 -0.005 0.000 2.051 7 E HA -0.246 4.106 4.350 0.004 0.000 0.192 7 E C 2.058 178.716 176.600 0.096 0.000 0.991 7 E CA 1.197 57.633 56.400 0.062 0.000 0.799 7 E CB -0.196 29.557 29.700 0.087 0.000 0.748 7 E HN 0.516 nan 8.360 nan 0.000 0.449 8 L N 0.865 122.098 121.223 0.018 0.000 2.056 8 L HA -0.070 4.273 4.340 0.004 0.000 0.207 8 L C 2.289 179.049 176.870 -0.183 0.000 1.078 8 L CA 2.102 56.804 54.840 -0.232 0.000 0.749 8 L CB -0.670 41.074 42.059 -0.526 0.000 0.901 8 L HN 0.174 nan 8.230 nan 0.000 0.433 9 A N -0.448 122.299 122.820 -0.120 0.000 1.902 9 A HA -0.208 4.115 4.320 0.004 0.000 0.217 9 A C 2.425 179.991 177.584 -0.031 0.000 1.181 9 A CA 1.745 53.749 52.037 -0.054 0.000 0.623 9 A CB -0.518 18.472 19.000 -0.016 0.000 0.818 9 A HN 0.491 nan 8.150 nan 0.000 0.443 10 R N -1.059 119.429 120.500 -0.020 0.000 2.092 10 R HA -0.074 4.269 4.340 0.004 0.000 0.231 10 R C 2.261 178.553 176.300 -0.013 0.000 1.119 10 R CA 1.710 57.806 56.100 -0.006 0.000 0.970 10 R CB -0.708 29.596 30.300 0.006 0.000 0.864 10 R HN 0.518 nan 8.270 nan 0.000 0.440 11 T N 1.729 116.272 114.554 -0.019 0.000 2.746 11 T HA -0.091 4.261 4.350 0.004 0.000 0.267 11 T C 1.857 176.513 174.700 -0.075 0.000 1.039 11 T CA 1.111 63.195 62.100 -0.027 0.000 1.142 11 T CB -0.120 68.746 68.868 -0.004 0.000 0.866 11 T HN 0.140 nan 8.240 nan 0.000 0.444 12 L N 0.414 121.572 121.223 -0.108 0.000 2.141 12 L HA -0.011 4.332 4.340 0.004 0.000 0.209 12 L C 2.670 179.482 176.870 -0.096 0.000 1.094 12 L CA 1.143 55.905 54.840 -0.130 0.000 0.763 12 L CB -0.450 41.532 42.059 -0.129 0.000 0.908 12 L HN 0.187 nan 8.230 nan 0.000 0.437 13 K N 0.580 120.953 120.400 -0.046 0.000 2.057 13 K HA -0.207 4.115 4.320 0.004 0.000 0.206 13 K C 2.342 178.929 176.600 -0.023 0.000 1.050 13 K CA 1.244 57.520 56.287 -0.017 0.000 0.935 13 K CB 0.004 32.506 32.500 0.005 0.000 0.715 13 K HN 0.087 nan 8.250 nan 0.000 0.439 14 R N 0.469 120.953 120.500 -0.027 0.000 2.148 14 R HA -0.036 4.307 4.340 0.004 0.000 0.227 14 R C 1.667 177.944 176.300 -0.037 0.000 1.103 14 R CA 0.883 56.970 56.100 -0.022 0.000 0.983 14 R CB 0.019 30.310 30.300 -0.014 0.000 0.874 14 R HN 0.214 nan 8.270 nan 0.000 0.451 15 L N -0.498 120.685 121.223 -0.066 0.000 2.592 15 L HA 0.228 4.570 4.340 0.004 0.000 0.227 15 L C 0.894 177.692 176.870 -0.120 0.000 1.127 15 L CA 0.444 55.225 54.840 -0.097 0.000 0.884 15 L CB 0.536 42.518 42.059 -0.128 0.000 1.065 15 L HN 0.509 nan 8.230 nan 0.000 0.457 16 G N -0.428 108.324 108.800 -0.081 0.000 2.149 16 G HA2 -0.274 3.689 3.960 0.004 0.000 0.235 16 G HA3 -0.274 3.689 3.960 0.004 0.000 0.235 16 G C 0.794 175.664 174.900 -0.051 0.000 1.018 16 G CA 0.216 45.291 45.100 -0.040 0.000 0.728 16 G HN 0.118 nan 8.290 nan 0.000 0.508 17 M N 0.119 119.637 119.600 -0.137 0.000 2.349 17 M HA 0.096 4.578 4.480 0.004 0.000 0.266 17 M C 1.003 177.383 176.300 0.134 0.000 1.076 17 M CA 0.503 55.682 55.300 -0.202 0.000 1.126 17 M CB -0.635 31.606 32.600 -0.599 0.000 1.392 17 M HN 0.309 nan 8.290 nan 0.000 0.440 18 D N 1.139 121.615 120.400 0.126 0.000 2.389 18 D HA 0.268 4.910 4.640 0.004 0.000 0.263 18 D C 1.160 177.573 176.300 0.188 0.000 1.255 18 D CA 1.422 55.531 54.000 0.181 0.000 0.914 18 D CB 0.096 40.964 40.800 0.113 0.000 1.116 18 D HN 0.563 nan 8.370 nan 0.000 0.502 19 G N 3.491 112.425 108.800 0.223 0.000 2.159 19 G HA2 -0.334 3.629 3.960 0.004 0.000 0.256 19 G HA3 -0.334 3.629 3.960 0.004 0.000 0.256 19 G C 0.241 175.241 174.900 0.167 0.000 0.977 19 G CA 0.152 45.344 45.100 0.153 0.000 0.652 19 G HN 0.605 nan 8.290 nan 0.000 0.531 20 Y N 2.344 122.752 120.300 0.180 0.000 2.632 20 Y HA 0.337 4.890 4.550 0.004 0.000 0.329 20 Y C 1.628 177.608 175.900 0.134 0.000 1.174 20 Y CA 0.462 58.655 58.100 0.155 0.000 1.469 20 Y CB 0.373 38.938 38.460 0.174 0.000 1.242 20 Y HN 0.332 nan 8.280 nan 0.000 0.540 21 R N 3.947 124.150 120.500 -0.495 0.000 3.591 21 R HA -0.239 4.104 4.340 0.004 0.000 0.268 21 R C 0.997 177.227 176.300 -0.117 0.000 1.102 21 R CA 1.096 57.025 56.100 -0.286 0.000 0.732 21 R CB -2.191 27.976 30.300 -0.221 0.000 1.117 21 R HN 1.398 nan 8.270 nan 0.000 0.472 22 G N -0.842 107.916 108.800 -0.070 0.000 2.159 22 G HA2 -0.294 3.668 3.960 0.004 0.000 0.227 22 G HA3 -0.294 3.668 3.960 0.004 0.000 0.227 22 G C 0.155 175.026 174.900 -0.049 0.000 0.986 22 G CA 0.085 45.154 45.100 -0.051 0.000 0.651 22 G HN 0.349 nan 8.290 nan 0.000 0.523 23 I N 2.711 123.265 120.570 -0.025 0.000 2.330 23 I HA 0.435 4.608 4.170 0.004 0.000 0.289 23 I C 1.091 177.208 176.117 0.001 0.000 1.001 23 I CA -0.420 60.791 61.300 -0.149 0.000 1.193 23 I CB 1.646 39.350 38.000 -0.494 0.000 1.345 23 I HN 0.305 nan 8.210 nan 0.000 0.461 24 S N 5.446 121.144 115.700 -0.002 0.000 2.584 24 S HA 0.093 4.566 4.470 0.004 0.000 0.270 24 S C 0.987 175.693 174.600 0.177 0.000 1.346 24 S CA -0.652 57.605 58.200 0.095 0.000 1.018 24 S CB 1.143 64.392 63.200 0.081 0.000 0.899 24 S HN 0.621 nan 8.310 nan 0.000 0.542 25 L N 2.110 123.475 121.223 0.235 0.000 2.079 25 L HA 0.008 4.351 4.340 0.004 0.000 0.210 25 L C 2.566 179.584 176.870 0.247 0.000 1.081 25 L CA 2.348 57.367 54.840 0.297 0.000 0.752 25 L CB -1.583 40.586 42.059 0.183 0.000 0.896 25 L HN 0.955 nan 8.230 nan 0.000 0.433 26 A N -0.852 122.079 122.820 0.185 0.000 2.019 26 A HA -0.185 4.137 4.320 0.004 0.000 0.219 26 A C 2.111 179.795 177.584 0.167 0.000 1.164 26 A CA 1.657 53.814 52.037 0.199 0.000 0.644 26 A CB -0.664 18.456 19.000 0.199 0.000 0.805 26 A HN 0.624 nan 8.150 nan 0.000 0.449 27 N N -0.922 117.849 118.700 0.118 0.000 2.135 27 N HA -0.162 4.580 4.740 0.004 0.000 0.186 27 N C 1.648 177.162 175.510 0.006 0.000 1.027 27 N CA 1.423 54.526 53.050 0.088 0.000 0.849 27 N CB -0.397 38.103 38.487 0.022 0.000 1.002 27 N HN 0.763 nan 8.380 nan 0.000 0.425 28 W N 1.590 122.899 121.300 0.015 0.000 2.321 28 W HA -0.068 4.594 4.660 0.003 0.000 0.306 28 W C 2.496 179.039 176.519 0.039 0.000 1.217 28 W CA 0.351 57.677 57.345 -0.032 0.000 1.257 28 W CB -0.241 29.193 29.460 -0.043 0.000 1.145 28 W HN 0.025 nan 8.180 nan 0.000 0.509 29 M N -0.721 119.035 119.600 0.261 0.000 2.080 29 M HA -0.227 4.255 4.480 0.004 0.000 0.260 29 M C 2.253 178.515 176.300 -0.063 0.000 1.068 29 M CA 1.465 56.859 55.300 0.156 0.000 1.109 29 M CB -1.989 30.713 32.600 0.169 0.000 1.342 29 M HN 0.234 nan 8.290 nan 0.000 0.405 30 c N 0.707 119.100 118.600 -0.344 0.000 2.413 30 c HA -0.179 4.394 4.570 0.004 0.000 0.276 30 c C 2.841 176.888 174.090 -0.071 0.000 1.248 30 c CA 1.003 56.956 56.329 -0.626 0.000 1.742 30 c CB -1.313 40.931 42.510 -0.444 0.000 2.017 30 c HN 0.540 nan 8.230 nan 0.000 0.481 31 L N 2.092 123.358 121.223 0.072 0.000 1.990 31 L HA -0.035 4.308 4.340 0.004 0.000 0.213 31 L C 2.645 179.547 176.870 0.053 0.000 1.072 31 L CA 2.835 57.725 54.840 0.084 0.000 0.755 31 L CB -0.987 41.036 42.059 -0.061 0.000 0.889 31 L HN 0.365 nan 8.230 nan 0.000 0.432 32 A N -0.864 122.016 122.820 0.101 0.000 1.930 32 A HA -0.200 4.122 4.320 0.004 0.000 0.217 32 A C 2.410 179.881 177.584 -0.188 0.000 1.175 32 A CA 1.728 53.770 52.037 0.009 0.000 0.627 32 A CB -0.640 18.384 19.000 0.041 0.000 0.815 32 A HN 0.447 nan 8.150 nan 0.000 0.443 33 K N -0.795 119.407 120.400 -0.331 0.000 2.025 33 K HA -0.173 4.150 4.320 0.004 0.000 0.207 33 K C 1.768 177.993 176.600 -0.626 0.000 1.049 33 K CA 1.643 57.436 56.287 -0.824 0.000 0.933 33 K CB -0.382 31.653 32.500 -0.775 0.000 0.714 33 K HN 0.691 nan 8.250 nan 0.000 0.438 34 W N 1.584 122.770 121.300 -0.191 0.000 2.476 34 W HA -0.007 4.654 4.660 0.002 0.000 0.281 34 W C 2.261 178.739 176.519 -0.069 0.000 1.230 34 W CA 0.016 57.297 57.345 -0.105 0.000 1.287 34 W CB 0.156 29.573 29.460 -0.071 0.000 1.108 34 W HN 0.098 nan 8.180 nan 0.000 0.567 35 E N -0.229 120.040 120.200 0.114 0.000 2.107 35 E HA -0.126 4.227 4.350 0.004 0.000 0.191 35 E C 1.890 178.507 176.600 0.029 0.000 0.982 35 E CA 1.866 58.317 56.400 0.085 0.000 0.809 35 E CB -0.389 29.345 29.700 0.057 0.000 0.756 35 E HN 0.365 nan 8.360 nan 0.000 0.459 36 S N -2.696 112.967 115.700 -0.061 0.000 2.661 36 S HA 0.304 4.776 4.470 0.004 0.000 0.275 36 S C 1.276 175.800 174.600 -0.128 0.000 1.075 36 S CA 0.388 58.548 58.200 -0.066 0.000 1.251 36 S CB 0.910 64.076 63.200 -0.056 0.000 1.167 36 S HN 0.238 nan 8.310 nan 0.000 0.648 37 G N 1.575 110.210 108.800 -0.275 0.000 2.246 37 G HA2 -0.315 3.647 3.960 0.004 0.000 0.273 37 G HA3 -0.315 3.647 3.960 0.004 0.000 0.273 37 G C 0.245 174.976 174.900 -0.281 0.000 1.055 37 G CA 0.070 44.930 45.100 -0.400 0.000 0.851 37 G HN 1.044 nan 8.290 nan 0.000 0.500 38 Y N -3.291 116.957 120.300 -0.088 0.000 4.177 38 Y HA -0.255 4.298 4.550 0.005 0.000 0.227 38 Y C 1.016 176.932 175.900 0.026 0.000 1.154 38 Y CA 0.545 58.608 58.100 -0.062 0.000 1.887 38 Y CB -1.725 36.738 38.460 0.004 0.000 1.594 38 Y HN 0.583 nan 8.280 nan 0.000 0.668 39 N N 1.159 119.910 118.700 0.085 0.000 2.469 39 N HA 0.184 4.926 4.740 0.004 0.000 0.253 39 N C 0.893 176.436 175.510 0.055 0.000 0.970 39 N CA 0.275 53.373 53.050 0.079 0.000 0.940 39 N CB 1.249 39.757 38.487 0.035 0.000 1.128 39 N HN 0.229 nan 8.380 nan 0.000 0.503 40 T N 1.083 115.693 114.554 0.092 0.000 2.962 40 T HA -0.163 4.190 4.350 0.004 0.000 0.270 40 T C 1.332 176.073 174.700 0.068 0.000 1.088 40 T CA 1.006 63.148 62.100 0.070 0.000 1.127 40 T CB -0.077 68.859 68.868 0.114 0.000 0.883 40 T HN 0.692 nan 8.240 nan 0.000 0.493 41 R N 1.209 121.747 120.500 0.063 0.000 2.334 41 R HA 0.621 4.963 4.340 0.004 0.000 0.216 41 R C 0.841 177.180 176.300 0.065 0.000 0.905 41 R CA -0.017 56.124 56.100 0.069 0.000 1.064 41 R CB -0.166 30.166 30.300 0.054 0.000 1.046 41 R HN 0.287 nan 8.270 nan 0.000 0.508 42 A N 1.882 124.732 122.820 0.051 0.000 2.548 42 A HA 0.210 4.533 4.320 0.004 0.000 0.247 42 A C 0.198 177.803 177.584 0.035 0.000 1.067 42 A CA 0.587 52.647 52.037 0.037 0.000 0.757 42 A CB -0.005 19.011 19.000 0.027 0.000 0.996 42 A HN 0.555 nan 8.150 nan 0.000 0.504 43 T N 0.070 114.625 114.554 0.001 0.000 2.907 43 T HA 0.648 5.000 4.350 0.004 0.000 0.292 43 T C -0.742 173.930 174.700 -0.046 0.000 1.043 43 T CA -0.900 61.152 62.100 -0.080 0.000 1.003 43 T CB 1.620 70.410 68.868 -0.130 0.000 1.084 43 T HN 0.616 nan 8.240 nan 0.000 0.483 44 N N 0.666 119.324 118.700 -0.069 0.000 2.558 44 N HA 0.277 5.020 4.740 0.004 0.000 0.285 44 N C -1.724 173.795 175.510 0.015 0.000 1.112 44 N CA -0.672 52.379 53.050 0.001 0.000 0.857 44 N CB 1.091 39.591 38.487 0.021 0.000 1.376 44 N HN 0.799 nan 8.380 nan 0.000 0.526 45 Y N 3.048 123.305 120.300 -0.072 0.000 2.442 45 Y HA 0.261 4.813 4.550 0.003 0.000 0.330 45 Y C -0.298 175.591 175.900 -0.018 0.000 1.129 45 Y CA -0.074 57.995 58.100 -0.052 0.000 1.365 45 Y CB 0.554 38.995 38.460 -0.032 0.000 1.233 45 Y HN 0.465 nan 8.280 nan 0.000 0.529 46 N N 6.050 124.416 118.700 -0.558 0.000 2.609 46 N HA 0.196 4.939 4.740 0.004 0.000 0.234 46 N C 0.403 175.453 175.510 -0.767 0.000 1.001 46 N CA 0.285 53.060 53.050 -0.459 0.000 0.926 46 N CB 1.681 40.028 38.487 -0.234 0.000 1.130 46 N HN 0.875 nan 8.380 nan 0.000 0.510 47 A N 2.019 124.466 122.820 -0.622 0.000 2.024 47 A HA -0.107 4.216 4.320 0.004 0.000 0.220 47 A C 2.052 179.508 177.584 -0.212 0.000 1.164 47 A CA 1.957 53.754 52.037 -0.400 0.000 0.643 47 A CB -0.557 18.416 19.000 -0.046 0.000 0.806 47 A HN 0.615 nan 8.150 nan 0.000 0.451 48 G N 0.132 108.828 108.800 -0.173 0.000 2.408 48 G HA2 -0.153 3.809 3.960 0.004 0.000 0.217 48 G HA3 -0.153 3.809 3.960 0.004 0.000 0.217 48 G C 1.023 175.870 174.900 -0.088 0.000 1.150 48 G CA 1.382 46.426 45.100 -0.093 0.000 0.776 48 G HN 0.709 nan 8.290 nan 0.000 0.542 49 D N -1.920 118.403 120.400 -0.128 0.000 2.527 49 D HA 0.068 4.710 4.640 0.004 0.000 0.224 49 D C 1.071 177.309 176.300 -0.104 0.000 1.217 49 D CA -0.437 53.506 54.000 -0.094 0.000 0.819 49 D CB -0.158 40.599 40.800 -0.073 0.000 1.061 49 D HN 0.223 nan 8.370 nan 0.000 0.515 50 R N -0.119 120.278 120.500 -0.173 0.000 3.963 50 R HA -0.139 4.203 4.340 0.004 0.000 0.394 50 R C 0.029 176.328 176.300 -0.002 0.000 1.131 50 R CA 1.060 57.122 56.100 -0.063 0.000 1.059 50 R CB -2.750 27.584 30.300 0.057 0.000 1.614 50 R HN 0.499 nan 8.270 nan 0.000 0.546 51 S N -0.521 115.117 115.700 -0.103 0.000 2.687 51 S HA 0.671 5.144 4.470 0.004 0.000 0.283 51 S C 0.145 174.741 174.600 -0.006 0.000 1.170 51 S CA -0.442 57.748 58.200 -0.017 0.000 1.008 51 S CB 2.682 65.852 63.200 -0.049 0.000 1.026 51 S HN 0.108 nan 8.310 nan 0.000 0.541 52 T N 1.727 116.334 114.554 0.088 0.000 2.861 52 T HA 0.451 4.804 4.350 0.004 0.000 0.287 52 T C -1.578 173.089 174.700 -0.055 0.000 1.003 52 T CA -0.721 61.364 62.100 -0.025 0.000 0.977 52 T CB 1.292 70.072 68.868 -0.148 0.000 0.996 52 T HN 0.632 nan 8.240 nan 0.000 0.448 53 D N 1.998 122.335 120.400 -0.105 0.000 2.249 53 D HA 0.303 4.945 4.640 0.004 0.000 0.246 53 D C -0.870 175.354 176.300 -0.126 0.000 1.114 53 D CA 0.044 54.059 54.000 0.025 0.000 0.854 53 D CB 1.003 41.864 40.800 0.101 0.000 1.132 53 D HN 0.450 nan 8.370 nan 0.000 0.461 54 Y N 0.650 121.059 120.300 0.181 0.000 2.328 54 Y HA 0.483 5.036 4.550 0.005 0.000 0.336 54 Y C 1.178 177.160 175.900 0.138 0.000 0.960 54 Y CA -0.243 57.944 58.100 0.147 0.000 1.134 54 Y CB 1.941 40.484 38.460 0.138 0.000 1.166 54 Y HN 0.666 nan 8.280 nan 0.000 0.464 55 G N 2.099 111.031 108.800 0.220 0.000 2.615 55 G HA2 -0.297 3.665 3.960 0.004 0.000 0.218 55 G HA3 -0.297 3.665 3.960 0.004 0.000 0.218 55 G C 0.559 175.484 174.900 0.041 0.000 1.339 55 G CA -0.078 45.103 45.100 0.134 0.000 0.884 55 G HN 0.789 nan 8.290 nan 0.000 0.559 56 I N -0.404 120.108 120.570 -0.096 0.000 2.394 56 I HA 0.119 4.291 4.170 0.004 0.000 0.251 56 I C 2.039 177.939 176.117 -0.362 0.000 1.136 56 I CA 1.666 62.790 61.300 -0.293 0.000 1.425 56 I CB -0.138 37.560 38.000 -0.503 0.000 1.079 56 I HN 0.394 nan 8.210 nan 0.000 0.425 57 F N 0.348 120.299 119.950 0.002 0.000 2.695 57 F HA 0.194 4.724 4.527 0.005 0.000 0.303 57 F C 0.575 176.436 175.800 0.102 0.000 1.091 57 F CA -0.456 57.506 58.000 -0.063 0.000 1.300 57 F CB 0.237 39.186 39.000 -0.084 0.000 1.071 57 F HN -0.039 nan 8.300 nan 0.000 0.578 58 Q N 1.225 121.202 119.800 0.294 0.000 2.453 58 Q HA -0.204 4.139 4.340 0.004 0.000 0.330 58 Q C -0.367 175.925 176.000 0.486 0.000 1.417 58 Q CA 0.641 56.638 55.803 0.323 0.000 0.902 58 Q CB -1.849 27.049 28.738 0.267 0.000 1.154 58 Q HN 0.514 nan 8.270 nan 0.000 0.395 59 I N 1.101 121.958 120.570 0.478 0.000 2.441 59 I HA 0.082 4.254 4.170 0.004 0.000 0.287 59 I C 1.234 177.638 176.117 0.478 0.000 1.049 59 I CA -0.016 61.570 61.300 0.477 0.000 1.381 59 I CB 0.646 38.875 38.000 0.382 0.000 1.409 59 I HN 0.155 nan 8.210 nan 0.000 0.523 60 N N 3.619 122.631 118.700 0.520 0.000 2.514 60 N HA 0.019 4.762 4.740 0.004 0.000 0.277 60 N C 1.002 176.761 175.510 0.415 0.000 1.126 60 N CA -0.072 53.246 53.050 0.446 0.000 0.978 60 N CB 1.324 40.048 38.487 0.395 0.000 1.106 60 N HN 0.709 nan 8.380 nan 0.000 0.461 61 S N 3.329 119.221 115.700 0.319 0.000 2.474 61 S HA -0.113 4.360 4.470 0.004 0.000 0.235 61 S C 1.721 176.315 174.600 -0.009 0.000 0.997 61 S CA 0.471 58.799 58.200 0.214 0.000 0.949 61 S CB -0.007 63.370 63.200 0.294 0.000 0.766 61 S HN 0.683 nan 8.310 nan 0.000 0.517 62 R N -0.036 120.361 120.500 -0.172 0.000 2.115 62 R HA -0.014 4.328 4.340 0.004 0.000 0.230 62 R C 1.184 177.043 176.300 -0.735 0.000 1.111 62 R CA 1.573 57.352 56.100 -0.536 0.000 0.976 62 R CB -0.142 29.642 30.300 -0.861 0.000 0.870 62 R HN 0.642 nan 8.270 nan 0.000 0.445 63 Y N -3.636 116.445 120.300 -0.365 0.000 2.526 63 Y HA 0.136 4.688 4.550 0.004 0.000 0.265 63 Y C 1.063 176.466 175.900 -0.829 0.000 1.092 63 Y CA -0.411 57.209 58.100 -0.800 0.000 1.277 63 Y CB 0.333 37.970 38.460 -1.372 0.000 1.228 63 Y HN 0.029 nan 8.280 nan 0.000 0.507 64 W N -0.778 120.591 121.300 0.116 0.000 2.893 64 W HA 0.295 4.958 4.660 0.004 0.000 0.253 64 W C 0.381 176.914 176.519 0.023 0.000 1.171 64 W CA -0.290 57.093 57.345 0.063 0.000 1.480 64 W CB 0.248 29.759 29.460 0.085 0.000 0.963 64 W HN -0.065 nan 8.180 nan 0.000 0.637 65 c N -0.176 118.551 118.600 0.212 0.000 2.971 65 c HA 0.684 5.256 4.570 0.004 0.000 0.310 65 c C -0.474 173.631 174.090 0.025 0.000 1.285 65 c CA -1.269 55.115 56.329 0.091 0.000 1.593 65 c CB 0.981 43.517 42.510 0.044 0.000 2.076 65 c HN 0.172 nan 8.230 nan 0.000 0.472 66 N N 1.111 119.808 118.700 -0.006 0.000 2.422 66 N HA 0.410 5.153 4.740 0.004 0.000 0.266 66 N C 0.102 175.586 175.510 -0.044 0.000 1.007 66 N CA -0.062 52.981 53.050 -0.013 0.000 0.941 66 N CB 0.889 39.377 38.487 0.002 0.000 1.115 66 N HN 0.853 nan 8.380 nan 0.000 0.492 67 D N 2.160 122.551 120.400 -0.015 0.000 2.431 67 D HA 0.203 4.846 4.640 0.004 0.000 0.213 67 D C 1.242 177.563 176.300 0.034 0.000 1.130 67 D CA 0.206 54.208 54.000 0.003 0.000 0.834 67 D CB -0.310 40.537 40.800 0.079 0.000 0.985 67 D HN 0.655 nan 8.370 nan 0.000 0.504 68 G N 2.183 110.997 108.800 0.023 0.000 2.480 68 G HA2 -0.477 3.486 3.960 0.004 0.000 0.246 68 G HA3 -0.477 3.486 3.960 0.004 0.000 0.246 68 G C 1.096 176.014 174.900 0.030 0.000 1.073 68 G CA 0.924 46.037 45.100 0.021 0.000 0.643 68 G HN 0.617 nan 8.290 nan 0.000 0.525 69 K N 0.297 120.727 120.400 0.051 0.000 2.374 69 K HA 0.372 4.695 4.320 0.004 0.000 0.196 69 K C 0.150 176.791 176.600 0.068 0.000 1.023 69 K CA 0.670 56.992 56.287 0.058 0.000 1.103 69 K CB 0.282 32.823 32.500 0.068 0.000 0.848 69 K HN 0.247 nan 8.250 nan 0.000 0.528 70 T N 4.353 118.940 114.554 0.055 0.000 2.743 70 T HA 0.264 4.617 4.350 0.004 0.000 0.293 70 T C -2.567 172.128 174.700 -0.008 0.000 0.945 70 T CA -1.590 60.529 62.100 0.032 0.000 1.030 70 T CB 1.279 70.158 68.868 0.020 0.000 0.912 70 T HN 0.105 nan 8.240 nan 0.000 0.483 71 P HA 0.301 nan 4.420 nan 0.000 0.276 71 P C 0.952 178.219 177.300 -0.056 0.000 1.235 71 P CA 0.135 63.221 63.100 -0.025 0.000 0.772 71 P CB 0.449 32.141 31.700 -0.014 0.000 0.871 72 G N 1.690 110.459 108.800 -0.052 0.000 2.168 72 G HA2 -0.123 3.839 3.960 0.004 0.000 0.257 72 G HA3 -0.123 3.839 3.960 0.004 0.000 0.257 72 G C 0.411 175.245 174.900 -0.109 0.000 0.997 72 G CA 0.092 45.152 45.100 -0.067 0.000 0.708 72 G HN 0.884 nan 8.290 nan 0.000 0.520 73 A N -0.983 121.769 122.820 -0.114 0.000 2.304 73 A HA 0.902 5.224 4.320 0.004 0.000 0.271 73 A C 0.796 178.304 177.584 -0.127 0.000 1.091 73 A CA 0.251 52.188 52.037 -0.168 0.000 0.812 73 A CB 1.204 20.121 19.000 -0.138 0.000 1.056 73 A HN 1.843 nan 8.150 nan 0.000 0.489 74 V N -0.902 118.914 119.914 -0.164 0.000 3.204 74 V HA 0.752 4.874 4.120 0.004 0.000 0.316 74 V C -0.237 175.798 176.094 -0.097 0.000 1.160 74 V CA -0.852 61.385 62.300 -0.106 0.000 1.044 74 V CB 1.983 33.750 31.823 -0.094 0.000 1.136 74 V HN 0.826 nan 8.190 nan 0.000 0.455 75 N N 0.102 118.775 118.700 -0.046 0.000 2.765 75 N HA 0.521 5.264 4.740 0.004 0.000 0.277 75 N C 0.481 175.969 175.510 -0.038 0.000 1.750 75 N CA 0.216 53.264 53.050 -0.004 0.000 0.827 75 N CB 0.925 39.440 38.487 0.047 0.000 1.200 75 N HN 0.992 nan 8.380 nan 0.000 0.494 76 A N 0.034 122.806 122.820 -0.080 0.000 2.015 76 A HA -0.056 4.267 4.320 0.004 0.000 0.219 76 A C 1.834 179.255 177.584 -0.272 0.000 1.163 76 A CA 0.997 52.957 52.037 -0.128 0.000 0.646 76 A CB -0.421 18.547 19.000 -0.054 0.000 0.806 76 A HN 0.633 nan 8.150 nan 0.000 0.448 77 c N -1.367 117.200 118.600 -0.054 0.000 2.562 77 c HA 0.204 4.777 4.570 0.004 0.000 0.266 77 c C 0.575 174.581 174.090 -0.141 0.000 1.382 77 c CA 0.202 56.481 56.329 -0.083 0.000 1.742 77 c CB -2.107 40.457 42.510 0.090 0.000 1.812 77 c HN 0.818 nan 8.230 nan 0.000 0.559 78 H N -1.069 118.056 119.070 0.091 0.000 2.748 78 H HA -0.140 4.418 4.556 0.004 0.000 0.322 78 H C -0.512 174.841 175.328 0.042 0.000 1.208 78 H CA 0.174 56.255 56.048 0.054 0.000 1.151 78 H CB -1.889 27.900 29.762 0.044 0.000 1.505 78 H HN 0.459 nan 8.280 nan 0.000 0.429 79 L N -0.184 121.103 121.223 0.107 0.000 2.409 79 L HA 0.435 4.778 4.340 0.004 0.000 0.262 79 L C 0.347 177.232 176.870 0.024 0.000 0.992 79 L CA -0.952 53.926 54.840 0.063 0.000 0.817 79 L CB 2.154 44.243 42.059 0.051 0.000 1.350 79 L HN 0.229 nan 8.230 nan 0.000 0.411 80 S N -0.154 115.546 115.700 -0.000 0.000 2.562 80 S HA 0.035 4.508 4.470 0.004 0.000 0.281 80 S C 1.163 175.700 174.600 -0.104 0.000 1.333 80 S CA -0.605 57.569 58.200 -0.043 0.000 1.052 80 S CB 0.819 63.998 63.200 -0.034 0.000 0.884 80 S HN 0.729 nan 8.310 nan 0.000 0.506 81 c N 3.707 122.173 118.600 -0.224 0.000 2.410 81 c HA -0.040 4.532 4.570 0.004 0.000 0.281 81 c C 3.044 176.889 174.090 -0.408 0.000 1.318 81 c CA 1.065 57.097 56.329 -0.495 0.000 1.776 81 c CB -1.878 39.962 42.510 -1.115 0.000 1.942 81 c HN 1.021 nan 8.230 nan 0.000 0.508 82 S N 0.919 116.484 115.700 -0.225 0.000 2.380 82 S HA -0.226 4.246 4.470 0.004 0.000 0.229 82 S C 2.061 176.643 174.600 -0.031 0.000 1.043 82 S CA 1.709 59.860 58.200 -0.083 0.000 1.038 82 S CB -0.311 62.864 63.200 -0.042 0.000 0.872 82 S HN 0.672 nan 8.310 nan 0.000 0.456 83 A N 0.866 123.667 122.820 -0.032 0.000 2.024 83 A HA 0.019 4.342 4.320 0.004 0.000 0.220 83 A C 1.870 179.469 177.584 0.026 0.000 1.164 83 A CA 1.321 53.360 52.037 0.003 0.000 0.643 83 A CB -0.585 18.420 19.000 0.008 0.000 0.806 83 A HN 0.618 nan 8.150 nan 0.000 0.451 84 L N -0.899 120.341 121.223 0.028 0.000 2.611 84 L HA 0.182 4.524 4.340 0.004 0.000 0.229 84 L C 0.720 177.659 176.870 0.115 0.000 1.137 84 L CA 0.001 54.892 54.840 0.086 0.000 0.901 84 L CB -0.089 42.050 42.059 0.134 0.000 1.098 84 L HN 0.322 nan 8.230 nan 0.000 0.456 85 L N -1.068 120.211 121.223 0.094 0.000 2.959 85 L HA 0.237 4.580 4.340 0.004 0.000 0.259 85 L C 0.477 177.389 176.870 0.070 0.000 1.185 85 L CA -0.181 54.721 54.840 0.105 0.000 0.998 85 L CB 0.089 42.226 42.059 0.131 0.000 1.337 85 L HN 0.263 nan 8.230 nan 0.000 0.555 86 Q N 0.274 120.108 119.800 0.057 0.000 2.368 86 Q HA 0.046 4.388 4.340 0.004 0.000 0.237 86 Q C 0.143 176.176 176.000 0.055 0.000 0.987 86 Q CA -0.476 55.355 55.803 0.045 0.000 0.896 86 Q CB 1.309 30.069 28.738 0.037 0.000 1.241 86 Q HN 0.032 nan 8.270 nan 0.000 0.485 87 D N 0.358 120.782 120.400 0.040 0.000 2.144 87 D HA -0.108 4.535 4.640 0.004 0.000 0.200 87 D C 0.287 176.639 176.300 0.086 0.000 0.978 87 D CA 0.964 54.988 54.000 0.040 0.000 0.833 87 D CB -0.037 40.752 40.800 -0.019 0.000 0.961 87 D HN 0.358 nan 8.370 nan 0.000 0.470 88 N N 1.231 119.969 118.700 0.063 0.000 2.452 88 N HA -0.010 4.733 4.740 0.004 0.000 0.266 88 N C 0.752 176.305 175.510 0.071 0.000 1.175 88 N CA -0.033 53.060 53.050 0.072 0.000 0.945 88 N CB 0.560 39.069 38.487 0.037 0.000 1.063 88 N HN 0.160 nan 8.380 nan 0.000 0.472 89 I N 1.060 121.675 120.570 0.075 0.000 3.861 89 I HA 0.264 4.436 4.170 0.004 0.000 0.329 89 I C 1.387 177.503 176.117 -0.002 0.000 1.321 89 I CA -0.393 60.918 61.300 0.018 0.000 1.126 89 I CB 0.019 37.977 38.000 -0.070 0.000 1.018 89 I HN 0.336 nan 8.210 nan 0.000 0.407 90 A N 2.137 124.959 122.820 0.003 0.000 1.892 90 A HA -0.228 4.094 4.320 0.004 0.000 0.218 90 A C 1.917 179.492 177.584 -0.016 0.000 1.188 90 A CA 2.399 54.427 52.037 -0.016 0.000 0.631 90 A CB -0.577 18.419 19.000 -0.008 0.000 0.822 90 A HN 0.519 nan 8.150 nan 0.000 0.447 91 D N -0.191 120.213 120.400 0.006 0.000 2.123 91 D HA 0.020 4.663 4.640 0.004 0.000 0.200 91 D C 2.269 178.585 176.300 0.027 0.000 0.976 91 D CA 1.363 55.371 54.000 0.014 0.000 0.831 91 D CB -0.539 40.276 40.800 0.025 0.000 0.974 91 D HN 0.430 nan 8.370 nan 0.000 0.469 92 A N 0.933 123.785 122.820 0.053 0.000 1.908 92 A HA -0.163 4.160 4.320 0.004 0.000 0.218 92 A C 2.549 180.209 177.584 0.126 0.000 1.181 92 A CA 1.339 53.449 52.037 0.122 0.000 0.627 92 A CB -0.827 18.248 19.000 0.125 0.000 0.818 92 A HN 0.147 nan 8.150 nan 0.000 0.445 93 V N -0.317 119.624 119.914 0.045 0.000 2.358 93 V HA -0.221 3.902 4.120 0.004 0.000 0.246 93 V C 3.034 178.983 176.094 -0.241 0.000 1.047 93 V CA 1.871 64.097 62.300 -0.123 0.000 1.035 93 V CB -1.101 30.618 31.823 -0.173 0.000 0.658 93 V HN 0.626 nan 8.190 nan 0.000 0.452 94 A N -1.435 121.296 122.820 -0.148 0.000 1.972 94 A HA -0.275 4.048 4.320 0.004 0.000 0.219 94 A C 2.374 179.881 177.584 -0.129 0.000 1.169 94 A CA 2.009 53.957 52.037 -0.148 0.000 0.635 94 A CB -1.016 17.941 19.000 -0.071 0.000 0.810 94 A HN 0.606 nan 8.150 nan 0.000 0.446 95 c N -1.068 117.484 118.600 -0.080 0.000 2.486 95 c HA 0.248 4.820 4.570 0.004 0.000 0.279 95 c C 3.169 177.167 174.090 -0.153 0.000 1.302 95 c CA 0.858 57.152 56.329 -0.059 0.000 1.720 95 c CB -1.236 41.291 42.510 0.028 0.000 2.030 95 c HN 0.680 nan 8.230 nan 0.000 0.490 96 A N 0.569 123.278 122.820 -0.185 0.000 1.908 96 A HA -0.223 4.100 4.320 0.004 0.000 0.218 96 A C 2.211 179.672 177.584 -0.205 0.000 1.181 96 A CA 1.975 53.865 52.037 -0.245 0.000 0.627 96 A CB -0.629 17.909 19.000 -0.771 0.000 0.818 96 A HN 0.750 nan 8.150 nan 0.000 0.445 97 K N -1.071 119.118 120.400 -0.353 0.000 2.063 97 K HA -0.197 4.125 4.320 0.004 0.000 0.208 97 K C 2.346 178.926 176.600 -0.033 0.000 1.048 97 K CA 1.628 57.710 56.287 -0.342 0.000 0.928 97 K CB -0.157 31.930 32.500 -0.687 0.000 0.713 97 K HN 0.375 nan 8.250 nan 0.000 0.442 98 R N 1.313 121.763 120.500 -0.084 0.000 2.081 98 R HA -0.105 4.237 4.340 0.004 0.000 0.235 98 R C 1.885 178.110 176.300 -0.124 0.000 1.131 98 R CA 1.333 57.419 56.100 -0.023 0.000 0.960 98 R CB -0.718 29.587 30.300 0.007 0.000 0.856 98 R HN -0.036 nan 8.270 nan 0.000 0.436 99 V N 0.712 120.359 119.914 -0.445 0.000 2.287 99 V HA -0.258 3.864 4.120 0.004 0.000 0.248 99 V C 2.283 178.189 176.094 -0.313 0.000 1.053 99 V CA 1.964 63.748 62.300 -0.861 0.000 1.027 99 V CB -0.724 30.449 31.823 -1.084 0.000 0.646 99 V HN 0.473 nan 8.190 nan 0.000 0.447 100 V N -1.605 118.269 119.914 -0.066 0.000 3.217 100 V HA -0.018 4.104 4.120 0.004 0.000 0.264 100 V C 2.190 178.313 176.094 0.048 0.000 1.135 100 V CA 1.210 63.531 62.300 0.034 0.000 1.142 100 V CB -0.986 30.954 31.823 0.194 0.000 0.754 100 V HN 0.412 nan 8.190 nan 0.000 0.484 101 R N 0.510 121.055 120.500 0.077 0.000 2.280 101 R HA 0.059 4.401 4.340 0.004 0.000 0.207 101 R C 0.192 176.516 176.300 0.039 0.000 1.043 101 R CA 0.542 56.682 56.100 0.066 0.000 1.006 101 R CB -0.183 30.178 30.300 0.101 0.000 0.885 101 R HN 0.543 nan 8.270 nan 0.000 0.467 102 D N -0.008 120.416 120.400 0.040 0.000 2.344 102 D HA 0.069 4.712 4.640 0.004 0.000 0.244 102 D C -1.470 174.822 176.300 -0.014 0.000 1.134 102 D CA -1.993 52.027 54.000 0.033 0.000 0.930 102 D CB 0.800 41.648 40.800 0.082 0.000 1.175 102 D HN -0.217 nan 8.370 nan 0.000 0.437 103 P HA -0.163 nan 4.420 nan 0.000 0.216 103 P C 1.049 178.318 177.300 -0.052 0.000 1.150 103 P CA 1.314 64.393 63.100 -0.035 0.000 0.843 103 P CB 0.263 31.945 31.700 -0.031 0.000 0.787 104 Q N -1.100 118.663 119.800 -0.063 0.000 2.226 104 Q HA -0.015 4.328 4.340 0.004 0.000 0.204 104 Q C 1.498 177.428 176.000 -0.117 0.000 0.975 104 Q CA 0.916 56.670 55.803 -0.081 0.000 0.866 104 Q CB -0.589 28.093 28.738 -0.094 0.000 0.915 104 Q HN 0.245 nan 8.270 nan 0.000 0.440 105 G N 1.344 110.071 108.800 -0.122 0.000 2.596 105 G HA2 -0.382 3.581 3.960 0.004 0.000 0.295 105 G HA3 -0.382 3.581 3.960 0.004 0.000 0.295 105 G C 0.538 175.306 174.900 -0.219 0.000 1.240 105 G CA 0.256 45.260 45.100 -0.160 0.000 0.985 105 G HN 0.383 nan 8.290 nan 0.000 0.555 106 I N 1.573 121.924 120.570 -0.365 0.000 2.700 106 I HA 0.017 4.190 4.170 0.004 0.000 0.261 106 I C 2.591 178.494 176.117 -0.357 0.000 1.219 106 I CA 1.754 62.754 61.300 -0.500 0.000 1.463 106 I CB -0.205 37.071 38.000 -1.207 0.000 1.092 106 I HN 0.478 nan 8.210 nan 0.000 0.452 107 R N 0.117 120.452 120.500 -0.275 0.000 2.328 107 R HA 0.020 4.363 4.340 0.004 0.000 0.207 107 R C 2.217 178.521 176.300 0.007 0.000 1.056 107 R CA 0.751 56.843 56.100 -0.014 0.000 1.016 107 R CB -0.345 29.960 30.300 0.008 0.000 0.872 107 R HN 0.450 nan 8.270 nan 0.000 0.471 108 A N 0.448 123.192 122.820 -0.127 0.000 2.076 108 A HA -0.129 4.193 4.320 0.004 0.000 0.220 108 A C 0.290 177.726 177.584 -0.246 0.000 1.160 108 A CA 0.653 52.523 52.037 -0.279 0.000 0.653 108 A CB -0.120 18.534 19.000 -0.577 0.000 0.801 108 A HN 0.285 nan 8.150 nan 0.000 0.455 109 W N -0.415 120.904 121.300 0.032 0.000 2.291 109 W HA 0.364 5.027 4.660 0.004 0.000 0.312 109 W C 1.040 177.646 176.519 0.144 0.000 1.061 109 W CA -0.909 56.496 57.345 0.099 0.000 1.296 109 W CB 1.188 30.716 29.460 0.114 0.000 1.223 109 W HN 0.004 nan 8.180 nan 0.000 0.421 110 V N 4.856 124.937 119.914 0.278 0.000 2.380 110 V HA -0.342 3.781 4.120 0.004 0.000 0.251 110 V C 2.126 178.328 176.094 0.180 0.000 1.063 110 V CA 2.971 65.386 62.300 0.192 0.000 1.055 110 V CB -0.438 31.455 31.823 0.116 0.000 0.657 110 V HN 0.656 nan 8.190 nan 0.000 0.455 111 A N -1.236 121.718 122.820 0.223 0.000 1.940 111 A HA -0.309 4.014 4.320 0.004 0.000 0.219 111 A C 1.939 179.578 177.584 0.092 0.000 1.176 111 A CA 2.150 54.266 52.037 0.131 0.000 0.631 111 A CB -1.111 17.997 19.000 0.181 0.000 0.814 111 A HN 0.863 nan 8.150 nan 0.000 0.446 112 W N 0.654 121.990 121.300 0.059 0.000 2.358 112 W HA -0.181 4.482 4.660 0.004 0.000 0.303 112 W C 2.382 178.881 176.519 -0.034 0.000 1.208 112 W CA 1.973 59.319 57.345 0.000 0.000 1.274 112 W CB -0.120 29.355 29.460 0.025 0.000 1.138 112 W HN 0.256 nan 8.180 nan 0.000 0.515 113 R N -0.052 120.505 120.500 0.096 0.000 2.083 113 R HA -0.191 4.151 4.340 0.004 0.000 0.237 113 R C 1.927 178.079 176.300 -0.246 0.000 1.137 113 R CA 1.786 57.824 56.100 -0.104 0.000 0.951 113 R CB -0.881 29.461 30.300 0.071 0.000 0.851 113 R HN 0.236 nan 8.270 nan 0.000 0.434 114 N N 0.227 118.816 118.700 -0.186 0.000 2.120 114 N HA -0.118 4.625 4.740 0.004 0.000 0.188 114 N C 1.601 176.894 175.510 -0.362 0.000 1.024 114 N CA 1.222 54.131 53.050 -0.235 0.000 0.852 114 N CB -0.039 38.326 38.487 -0.203 0.000 1.003 114 N HN 0.178 nan 8.380 nan 0.000 0.424 115 R N -0.962 119.256 120.500 -0.470 0.000 2.279 115 R HA 0.304 4.647 4.340 0.004 0.000 0.195 115 R C 1.307 177.330 176.300 -0.462 0.000 0.905 115 R CA 0.195 55.908 56.100 -0.645 0.000 1.044 115 R CB 0.019 29.615 30.300 -1.174 0.000 1.056 115 R HN 0.277 nan 8.270 nan 0.000 0.535 116 c N -0.202 118.056 118.600 -0.571 0.000 2.683 116 c HA 0.201 4.774 4.570 0.004 0.000 0.491 116 c C 1.200 174.828 174.090 -0.770 0.000 1.342 116 c CA -0.442 55.523 56.329 -0.606 0.000 2.476 116 c CB 0.160 42.215 42.510 -0.759 0.000 3.150 116 c HN 0.368 nan 8.230 nan 0.000 0.551 117 Q N 1.999 121.083 119.800 -1.193 0.000 2.300 117 Q HA 0.047 4.389 4.340 0.004 0.000 0.280 117 Q C 0.085 175.846 176.000 -0.399 0.000 1.033 117 Q CA 0.897 56.123 55.803 -0.963 0.000 0.903 117 Q CB -0.031 28.134 28.738 -0.954 0.000 1.195 117 Q HN 0.684 nan 8.270 nan 0.000 0.386 118 N N 1.058 119.629 118.700 -0.214 0.000 2.778 118 N HA -0.221 4.521 4.740 0.004 0.000 0.249 118 N C -0.852 174.603 175.510 -0.092 0.000 1.069 118 N CA 0.673 53.658 53.050 -0.109 0.000 0.831 118 N CB -0.428 38.004 38.487 -0.093 0.000 1.142 118 N HN 0.565 nan 8.380 nan 0.000 0.573 119 R N 0.986 121.420 120.500 -0.110 0.000 2.549 119 R HA 0.213 4.555 4.340 0.004 0.000 0.267 119 R C -0.225 176.077 176.300 0.003 0.000 1.045 119 R CA -0.625 55.443 56.100 -0.053 0.000 1.115 119 R CB 0.428 30.697 30.300 -0.052 0.000 1.121 119 R HN 0.013 nan 8.270 nan 0.000 0.543 120 D N 1.792 122.205 120.400 0.022 0.000 2.416 120 D HA 0.030 4.672 4.640 0.004 0.000 0.240 120 D C 0.986 177.340 176.300 0.090 0.000 1.250 120 D CA -0.142 53.883 54.000 0.042 0.000 0.967 120 D CB 0.545 41.357 40.800 0.020 0.000 1.059 120 D HN 0.353 nan 8.370 nan 0.000 0.512 121 V N 1.814 121.816 119.914 0.147 0.000 3.646 121 V HA 0.145 4.268 4.120 0.004 0.000 0.277 121 V C 1.960 178.215 176.094 0.269 0.000 1.274 121 V CA 0.096 62.579 62.300 0.305 0.000 1.164 121 V CB -0.516 31.492 31.823 0.308 0.000 0.926 121 V HN 0.294 nan 8.190 nan 0.000 0.442 122 R N 1.688 122.265 120.500 0.128 0.000 2.127 122 R HA -0.224 4.118 4.340 0.004 0.000 0.238 122 R C 2.451 178.781 176.300 0.049 0.000 1.134 122 R CA 2.194 58.348 56.100 0.089 0.000 0.975 122 R CB -0.389 29.941 30.300 0.050 0.000 0.865 122 R HN 0.886 nan 8.270 nan 0.000 0.447 123 Q N -0.579 119.192 119.800 -0.048 0.000 2.181 123 Q HA -0.214 4.129 4.340 0.004 0.000 0.205 123 Q C 1.178 177.083 176.000 -0.158 0.000 0.980 123 Q CA 1.721 57.429 55.803 -0.157 0.000 0.862 123 Q CB -0.505 28.055 28.738 -0.296 0.000 0.905 123 Q HN 0.429 nan 8.270 nan 0.000 0.429 124 Y N 1.078 121.426 120.300 0.081 0.000 2.373 124 Y HA -0.066 4.486 4.550 0.003 0.000 0.293 124 Y C 2.264 178.204 175.900 0.067 0.000 1.129 124 Y CA 1.093 59.250 58.100 0.096 0.000 1.226 124 Y CB 0.175 38.717 38.460 0.138 0.000 1.000 124 Y HN 0.221 nan 8.280 nan 0.000 0.549 125 V N -1.541 118.483 119.914 0.184 0.000 3.578 125 V HA 0.100 4.223 4.120 0.004 0.000 0.290 125 V C 0.552 176.683 176.094 0.062 0.000 1.376 125 V CA -0.354 62.013 62.300 0.111 0.000 1.083 125 V CB -0.929 30.962 31.823 0.114 0.000 0.911 125 V HN 0.325 nan 8.190 nan 0.000 0.433 126 Q N 1.525 121.351 119.800 0.044 0.000 2.311 126 Q HA 0.443 4.786 4.340 0.004 0.000 0.272 126 Q C 0.982 176.992 176.000 0.016 0.000 1.012 126 Q CA 0.560 56.377 55.803 0.023 0.000 0.891 126 Q CB 0.668 29.411 28.738 0.007 0.000 1.201 126 Q HN 0.956 nan 8.270 nan 0.000 0.391 127 G N 2.118 110.927 108.800 0.015 0.000 2.162 127 G HA2 -0.304 3.659 3.960 0.004 0.000 0.260 127 G HA3 -0.304 3.659 3.960 0.004 0.000 0.260 127 G C 0.447 175.353 174.900 0.011 0.000 0.976 127 G CA 0.133 45.239 45.100 0.011 0.000 0.655 127 G HN 0.739 nan 8.290 nan 0.000 0.533 128 c N 0.292 118.901 118.600 0.016 0.000 2.696 128 c HA 0.551 5.124 4.570 0.004 0.000 0.264 128 c C 2.291 176.389 174.090 0.012 0.000 1.288 128 c CA 0.676 57.012 56.329 0.012 0.000 1.717 128 c CB -0.836 41.683 42.510 0.014 0.000 1.893 128 c HN 2.064 nan 8.230 nan 0.000 0.577 129 G N 1.340 110.149 108.800 0.015 0.000 2.160 129 G HA2 -0.164 3.799 3.960 0.004 0.000 0.244 129 G HA3 -0.164 3.799 3.960 0.004 0.000 0.244 129 G C 0.060 174.971 174.900 0.018 0.000 1.022 129 G CA 0.599 45.708 45.100 0.015 0.000 0.741 129 G HN 0.911 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 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 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556