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 1di3_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDG 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 0.000 176.556 176.600 -0.074 0.000 0.988 1 K CA 0.000 56.210 56.287 -0.129 0.000 0.838 1 K CB 0.000 32.334 32.500 -0.277 0.000 1.064 2 V N 5.361 125.233 119.914 -0.070 0.000 2.334 2 V HA 0.419 4.541 4.120 0.003 0.000 0.281 2 V C -0.345 175.773 176.094 0.039 0.000 1.016 2 V CA -0.580 61.748 62.300 0.048 0.000 0.832 2 V CB 0.455 32.305 31.823 0.045 0.000 0.999 2 V HN 0.576 nan 8.190 nan 0.000 0.439 3 F N 2.573 122.542 119.950 0.031 0.000 2.450 3 F HA 0.256 4.784 4.527 0.002 0.000 0.339 3 F C 1.163 176.961 175.800 -0.003 0.000 1.146 3 F CA 0.061 58.043 58.000 -0.029 0.000 1.267 3 F CB 0.646 39.566 39.000 -0.134 0.000 1.178 3 F HN 0.456 nan 8.300 nan 0.000 0.585 4 E N 1.333 121.632 120.200 0.164 0.000 2.319 4 E HA 0.163 4.515 4.350 0.003 0.000 0.268 4 E C 0.989 177.588 176.600 -0.001 0.000 1.050 4 E CA -0.567 55.892 56.400 0.099 0.000 0.878 4 E CB 1.125 30.860 29.700 0.058 0.000 1.066 4 E HN 0.530 nan 8.360 nan 0.000 0.406 5 R N 1.471 121.967 120.500 -0.007 0.000 2.122 5 R HA -0.225 4.117 4.340 0.003 0.000 0.236 5 R C 1.795 178.018 176.300 -0.128 0.000 1.129 5 R CA 2.326 58.345 56.100 -0.135 0.000 0.925 5 R CB -0.534 29.821 30.300 0.090 0.000 0.850 5 R HN 0.675 nan 8.270 nan 0.000 0.431 6 c N 0.665 119.248 118.600 -0.029 0.000 2.419 6 c HA -0.030 4.542 4.570 0.003 0.000 0.281 6 c C 2.518 176.596 174.090 -0.020 0.000 1.336 6 c CA 0.583 56.901 56.329 -0.017 0.000 1.770 6 c CB -0.893 41.622 42.510 0.008 0.000 1.929 6 c HN 0.642 nan 8.230 nan 0.000 0.509 7 E N 0.541 120.745 120.200 0.006 0.000 2.051 7 E HA -0.239 4.112 4.350 0.003 0.000 0.192 7 E C 2.051 178.682 176.600 0.052 0.000 0.991 7 E CA 1.175 57.620 56.400 0.076 0.000 0.799 7 E CB -0.166 29.625 29.700 0.152 0.000 0.748 7 E HN 0.514 nan 8.360 nan 0.000 0.449 8 L N 0.824 121.986 121.223 -0.102 0.000 2.056 8 L HA -0.048 4.294 4.340 0.003 0.000 0.207 8 L C 2.270 178.963 176.870 -0.294 0.000 1.078 8 L CA 2.047 56.618 54.840 -0.448 0.000 0.749 8 L CB -0.776 40.830 42.059 -0.755 0.000 0.901 8 L HN 0.144 nan 8.230 nan 0.000 0.433 9 A N -0.125 122.585 122.820 -0.184 0.000 1.873 9 A HA -0.278 4.043 4.320 0.003 0.000 0.218 9 A C 2.439 179.987 177.584 -0.060 0.000 1.193 9 A CA 2.220 54.205 52.037 -0.086 0.000 0.629 9 A CB -0.626 18.358 19.000 -0.027 0.000 0.826 9 A HN 0.524 nan 8.150 nan 0.000 0.447 10 R N -1.291 119.183 120.500 -0.044 0.000 2.115 10 R HA -0.058 4.283 4.340 0.003 0.000 0.230 10 R C 2.242 178.519 176.300 -0.037 0.000 1.111 10 R CA 1.582 57.668 56.100 -0.023 0.000 0.976 10 R CB -0.641 29.657 30.300 -0.003 0.000 0.870 10 R HN 0.558 nan 8.270 nan 0.000 0.445 11 T N 1.683 116.200 114.554 -0.062 0.000 2.746 11 T HA -0.071 4.280 4.350 0.003 0.000 0.267 11 T C 1.882 176.514 174.700 -0.114 0.000 1.039 11 T CA 1.010 63.067 62.100 -0.071 0.000 1.142 11 T CB -0.089 68.721 68.868 -0.096 0.000 0.866 11 T HN 0.130 nan 8.240 nan 0.000 0.444 12 L N 0.516 121.646 121.223 -0.155 0.000 2.093 12 L HA -0.031 4.311 4.340 0.003 0.000 0.208 12 L C 2.694 179.499 176.870 -0.109 0.000 1.085 12 L CA 1.209 55.955 54.840 -0.157 0.000 0.755 12 L CB -0.446 41.523 42.059 -0.150 0.000 0.904 12 L HN 0.201 nan 8.230 nan 0.000 0.435 13 K N 0.598 120.963 120.400 -0.059 0.000 2.026 13 K HA -0.197 4.125 4.320 0.003 0.000 0.208 13 K C 2.267 178.851 176.600 -0.027 0.000 1.048 13 K CA 1.439 57.712 56.287 -0.022 0.000 0.929 13 K CB 0.024 32.524 32.500 -0.001 0.000 0.713 13 K HN 0.105 nan 8.250 nan 0.000 0.439 14 R N 0.221 120.702 120.500 -0.032 0.000 2.193 14 R HA -0.031 4.311 4.340 0.003 0.000 0.229 14 R C 1.740 178.017 176.300 -0.038 0.000 1.110 14 R CA 0.886 56.971 56.100 -0.025 0.000 0.988 14 R CB -0.040 30.250 30.300 -0.017 0.000 0.871 14 R HN 0.228 nan 8.270 nan 0.000 0.458 15 L N -0.555 120.627 121.223 -0.068 0.000 2.611 15 L HA 0.215 4.557 4.340 0.003 0.000 0.229 15 L C 0.828 177.634 176.870 -0.108 0.000 1.137 15 L CA 0.192 54.977 54.840 -0.092 0.000 0.901 15 L CB 0.373 42.357 42.059 -0.124 0.000 1.098 15 L HN 0.409 nan 8.230 nan 0.000 0.456 16 G N -0.392 108.367 108.800 -0.068 0.000 2.160 16 G HA2 -0.280 3.682 3.960 0.003 0.000 0.244 16 G HA3 -0.280 3.682 3.960 0.003 0.000 0.244 16 G C 0.771 175.652 174.900 -0.031 0.000 1.022 16 G CA 0.193 45.276 45.100 -0.028 0.000 0.741 16 G HN 0.141 nan 8.290 nan 0.000 0.508 17 M N 0.097 119.632 119.600 -0.108 0.000 2.514 17 M HA 0.142 4.624 4.480 0.003 0.000 0.258 17 M C 0.884 177.284 176.300 0.166 0.000 1.119 17 M CA 0.230 55.431 55.300 -0.166 0.000 1.111 17 M CB -0.481 31.778 32.600 -0.569 0.000 1.390 17 M HN 0.261 nan 8.290 nan 0.000 0.475 18 D N 1.219 121.705 120.400 0.144 0.000 2.349 18 D HA 0.305 4.947 4.640 0.003 0.000 0.266 18 D C 1.140 177.557 176.300 0.195 0.000 1.293 18 D CA 1.199 55.314 54.000 0.191 0.000 0.926 18 D CB 0.031 40.900 40.800 0.115 0.000 1.090 18 D HN 0.571 nan 8.370 nan 0.000 0.502 19 G N 3.614 112.555 108.800 0.234 0.000 2.141 19 G HA2 -0.327 3.635 3.960 0.003 0.000 0.242 19 G HA3 -0.327 3.635 3.960 0.003 0.000 0.242 19 G C 0.219 175.219 174.900 0.167 0.000 0.982 19 G CA 0.079 45.271 45.100 0.153 0.000 0.662 19 G HN 0.591 nan 8.290 nan 0.000 0.527 20 Y N 2.385 122.809 120.300 0.207 0.000 2.650 20 Y HA 0.359 4.911 4.550 0.003 0.000 0.331 20 Y C 1.517 177.504 175.900 0.145 0.000 1.165 20 Y CA 0.367 58.574 58.100 0.178 0.000 1.473 20 Y CB 0.354 38.945 38.460 0.219 0.000 1.224 20 Y HN 0.345 nan 8.280 nan 0.000 0.533 21 R N 4.150 124.333 120.500 -0.529 0.000 3.502 21 R HA -0.218 4.124 4.340 0.003 0.000 0.266 21 R C 1.015 177.228 176.300 -0.145 0.000 1.077 21 R CA 0.999 56.895 56.100 -0.339 0.000 0.718 21 R CB -2.204 27.916 30.300 -0.300 0.000 1.120 21 R HN 1.425 nan 8.270 nan 0.000 0.457 22 G N -0.617 108.127 108.800 -0.094 0.000 2.162 22 G HA2 -0.327 3.635 3.960 0.003 0.000 0.260 22 G HA3 -0.327 3.635 3.960 0.003 0.000 0.260 22 G C 0.252 175.112 174.900 -0.065 0.000 0.976 22 G CA 0.332 45.394 45.100 -0.062 0.000 0.655 22 G HN 0.418 nan 8.290 nan 0.000 0.533 23 I N 2.512 123.047 120.570 -0.059 0.000 2.304 23 I HA 0.404 4.576 4.170 0.003 0.000 0.291 23 I C 1.202 177.291 176.117 -0.047 0.000 1.018 23 I CA -0.199 60.983 61.300 -0.196 0.000 1.260 23 I CB 1.454 39.101 38.000 -0.587 0.000 1.390 23 I HN 0.320 nan 8.210 nan 0.000 0.475 24 S N 5.681 121.358 115.700 -0.039 0.000 2.584 24 S HA 0.074 4.546 4.470 0.003 0.000 0.270 24 S C 1.024 175.713 174.600 0.147 0.000 1.346 24 S CA -0.618 57.625 58.200 0.070 0.000 1.018 24 S CB 1.068 64.307 63.200 0.065 0.000 0.899 24 S HN 0.613 nan 8.310 nan 0.000 0.542 25 L N 2.463 123.821 121.223 0.225 0.000 2.042 25 L HA 0.006 4.347 4.340 0.003 0.000 0.210 25 L C 2.658 179.669 176.870 0.236 0.000 1.076 25 L CA 2.455 57.468 54.840 0.288 0.000 0.749 25 L CB -1.730 40.436 42.059 0.178 0.000 0.893 25 L HN 0.967 nan 8.230 nan 0.000 0.432 26 A N -0.717 122.208 122.820 0.174 0.000 1.978 26 A HA -0.234 4.088 4.320 0.003 0.000 0.220 26 A C 2.143 179.813 177.584 0.144 0.000 1.170 26 A CA 1.911 54.061 52.037 0.187 0.000 0.636 26 A CB -0.746 18.371 19.000 0.195 0.000 0.810 26 A HN 0.653 nan 8.150 nan 0.000 0.448 27 N N -1.214 117.544 118.700 0.097 0.000 2.171 27 N HA -0.154 4.588 4.740 0.003 0.000 0.184 27 N C 1.647 177.172 175.510 0.024 0.000 1.021 27 N CA 1.353 54.452 53.050 0.082 0.000 0.854 27 N CB -0.324 38.163 38.487 0.001 0.000 0.994 27 N HN 0.784 nan 8.380 nan 0.000 0.426 28 W N 1.245 122.557 121.300 0.020 0.000 2.381 28 W HA 0.011 4.672 4.660 0.002 0.000 0.301 28 W C 2.453 178.993 176.519 0.034 0.000 1.205 28 W CA 0.116 57.442 57.345 -0.031 0.000 1.285 28 W CB -0.131 29.304 29.460 -0.043 0.000 1.133 28 W HN -0.006 nan 8.180 nan 0.000 0.521 29 M N -0.664 119.078 119.600 0.236 0.000 2.086 29 M HA -0.215 4.267 4.480 0.003 0.000 0.261 29 M C 2.248 178.516 176.300 -0.053 0.000 1.067 29 M CA 1.344 56.717 55.300 0.120 0.000 1.116 29 M CB -1.961 30.712 32.600 0.121 0.000 1.348 29 M HN 0.207 nan 8.290 nan 0.000 0.407 30 c N 0.716 119.108 118.600 -0.348 0.000 2.413 30 c HA -0.165 4.407 4.570 0.003 0.000 0.276 30 c C 2.841 176.920 174.090 -0.018 0.000 1.248 30 c CA 0.975 56.950 56.329 -0.589 0.000 1.742 30 c CB -1.288 40.953 42.510 -0.449 0.000 2.017 30 c HN 0.547 nan 8.230 nan 0.000 0.481 31 L N 2.091 123.372 121.223 0.096 0.000 2.017 31 L HA 0.060 4.401 4.340 0.003 0.000 0.208 31 L C 2.629 179.569 176.870 0.116 0.000 1.073 31 L CA 2.717 57.629 54.840 0.121 0.000 0.745 31 L CB -0.986 41.061 42.059 -0.020 0.000 0.894 31 L HN 0.330 nan 8.230 nan 0.000 0.432 32 A N -0.614 122.314 122.820 0.181 0.000 1.933 32 A HA -0.232 4.089 4.320 0.003 0.000 0.218 32 A C 2.326 179.912 177.584 0.002 0.000 1.175 32 A CA 1.863 53.974 52.037 0.123 0.000 0.628 32 A CB -0.619 18.454 19.000 0.122 0.000 0.814 32 A HN 0.468 nan 8.150 nan 0.000 0.444 33 K N -0.748 119.606 120.400 -0.077 0.000 2.002 33 K HA -0.175 4.147 4.320 0.003 0.000 0.209 33 K C 1.511 177.811 176.600 -0.500 0.000 1.048 33 K CA 1.959 57.910 56.287 -0.559 0.000 0.930 33 K CB -0.558 31.659 32.500 -0.472 0.000 0.714 33 K HN 0.620 nan 8.250 nan 0.000 0.438 34 W N 1.081 122.305 121.300 -0.127 0.000 2.584 34 W HA 0.063 4.724 4.660 0.002 0.000 0.264 34 W C 2.039 178.538 176.519 -0.034 0.000 1.264 34 W CA 0.304 57.609 57.345 -0.067 0.000 1.306 34 W CB 0.182 29.618 29.460 -0.039 0.000 1.110 34 W HN 0.118 nan 8.180 nan 0.000 0.606 35 E N -0.331 119.947 120.200 0.130 0.000 2.051 35 E HA -0.102 4.250 4.350 0.003 0.000 0.189 35 E C 1.998 178.627 176.600 0.048 0.000 0.979 35 E CA 1.861 58.327 56.400 0.111 0.000 0.803 35 E CB -0.499 29.256 29.700 0.092 0.000 0.761 35 E HN 0.307 nan 8.360 nan 0.000 0.451 36 S N -2.350 113.334 115.700 -0.025 0.000 2.787 36 S HA 0.316 4.788 4.470 0.003 0.000 0.255 36 S C 1.300 175.833 174.600 -0.110 0.000 1.051 36 S CA 0.528 58.703 58.200 -0.042 0.000 1.124 36 S CB 1.049 64.238 63.200 -0.019 0.000 1.104 36 S HN 0.249 nan 8.310 nan 0.000 0.623 37 G N 1.412 110.059 108.800 -0.254 0.000 2.176 37 G HA2 -0.329 3.633 3.960 0.003 0.000 0.252 37 G HA3 -0.329 3.633 3.960 0.003 0.000 0.252 37 G C 0.294 175.026 174.900 -0.278 0.000 1.024 37 G CA 0.097 44.963 45.100 -0.391 0.000 0.755 37 G HN 0.989 nan 8.290 nan 0.000 0.507 38 Y N -2.972 117.290 120.300 -0.063 0.000 4.272 38 Y HA -0.253 4.300 4.550 0.005 0.000 0.232 38 Y C 1.003 176.934 175.900 0.052 0.000 1.149 38 Y CA 0.379 58.464 58.100 -0.026 0.000 1.961 38 Y CB -1.709 36.772 38.460 0.035 0.000 1.611 38 Y HN 0.568 nan 8.280 nan 0.000 0.682 39 N N 1.377 120.145 118.700 0.113 0.000 2.437 39 N HA 0.175 4.917 4.740 0.003 0.000 0.259 39 N C 0.891 176.443 175.510 0.069 0.000 0.983 39 N CA 0.370 53.472 53.050 0.087 0.000 0.937 39 N CB 1.298 39.806 38.487 0.035 0.000 1.122 39 N HN 0.222 nan 8.380 nan 0.000 0.499 40 T N 1.275 115.885 114.554 0.093 0.000 2.962 40 T HA -0.118 4.234 4.350 0.003 0.000 0.270 40 T C 0.931 175.672 174.700 0.068 0.000 1.088 40 T CA 0.914 63.058 62.100 0.074 0.000 1.127 40 T CB -0.112 68.817 68.868 0.101 0.000 0.883 40 T HN 0.656 nan 8.240 nan 0.000 0.493 41 R N 1.105 121.641 120.500 0.060 0.000 2.552 41 R HA 0.727 5.069 4.340 0.003 0.000 0.314 41 R C 0.523 176.862 176.300 0.065 0.000 1.041 41 R CA -0.147 55.996 56.100 0.071 0.000 1.076 41 R CB -0.207 30.126 30.300 0.054 0.000 1.290 41 R HN 0.308 nan 8.270 nan 0.000 0.563 42 A N 1.236 124.090 122.820 0.056 0.000 2.425 42 A HA 0.480 4.802 4.320 0.003 0.000 0.249 42 A C 0.220 177.826 177.584 0.037 0.000 1.084 42 A CA 0.170 52.230 52.037 0.039 0.000 0.781 42 A CB 0.270 19.288 19.000 0.031 0.000 1.019 42 A HN 0.474 nan 8.150 nan 0.000 0.490 43 T N -0.500 114.055 114.554 0.002 0.000 2.894 43 T HA 0.608 4.960 4.350 0.003 0.000 0.309 43 T C -0.987 173.686 174.700 -0.045 0.000 1.208 43 T CA -0.868 61.188 62.100 -0.073 0.000 1.016 43 T CB 1.491 70.284 68.868 -0.125 0.000 1.192 43 T HN 0.736 nan 8.240 nan 0.000 0.491 44 N N 0.500 119.160 118.700 -0.066 0.000 2.500 44 N HA 0.391 5.133 4.740 0.003 0.000 0.291 44 N C -1.871 173.659 175.510 0.032 0.000 1.092 44 N CA -0.708 52.346 53.050 0.006 0.000 0.890 44 N CB 1.494 39.998 38.487 0.027 0.000 1.466 44 N HN 0.811 nan 8.380 nan 0.000 0.507 45 Y N 3.074 123.337 120.300 -0.061 0.000 2.304 45 Y HA 0.436 4.986 4.550 0.001 0.000 0.328 45 Y C -0.544 175.347 175.900 -0.016 0.000 1.123 45 Y CA -0.511 57.560 58.100 -0.048 0.000 1.218 45 Y CB 0.801 39.240 38.460 -0.036 0.000 1.207 45 Y HN 0.494 nan 8.280 nan 0.000 0.495 46 N N 5.655 123.962 118.700 -0.656 0.000 2.626 46 N HA 0.215 4.957 4.740 0.003 0.000 0.242 46 N C 0.342 175.352 175.510 -0.833 0.000 1.005 46 N CA 0.172 52.914 53.050 -0.512 0.000 0.905 46 N CB 1.733 40.066 38.487 -0.257 0.000 1.128 46 N HN 0.885 nan 8.380 nan 0.000 0.512 47 A N 2.052 124.443 122.820 -0.715 0.000 1.948 47 A HA -0.124 4.197 4.320 0.003 0.000 0.220 47 A C 2.092 179.541 177.584 -0.224 0.000 1.177 47 A CA 2.114 53.886 52.037 -0.441 0.000 0.636 47 A CB -0.782 18.167 19.000 -0.085 0.000 0.815 47 A HN 0.607 nan 8.150 nan 0.000 0.449 48 G N 0.694 109.386 108.800 -0.180 0.000 2.514 48 G HA2 -0.313 3.649 3.960 0.003 0.000 0.217 48 G HA3 -0.313 3.649 3.960 0.003 0.000 0.217 48 G C 1.062 175.907 174.900 -0.091 0.000 1.198 48 G CA 1.481 46.521 45.100 -0.101 0.000 0.780 48 G HN 0.722 nan 8.290 nan 0.000 0.565 49 D N -1.064 119.263 120.400 -0.121 0.000 2.431 49 D HA 0.243 4.885 4.640 0.003 0.000 0.213 49 D C 1.539 177.789 176.300 -0.084 0.000 1.130 49 D CA 0.531 54.477 54.000 -0.089 0.000 0.834 49 D CB -0.428 40.322 40.800 -0.083 0.000 0.985 49 D HN 0.645 nan 8.370 nan 0.000 0.504 50 G N 0.799 109.526 108.800 -0.122 0.000 2.168 50 G HA2 -0.288 3.674 3.960 0.003 0.000 0.257 50 G HA3 -0.288 3.674 3.960 0.003 0.000 0.257 50 G C 0.365 175.303 174.900 0.063 0.000 0.997 50 G CA 0.715 45.820 45.100 0.009 0.000 0.708 50 G HN 0.826 nan 8.290 nan 0.000 0.520 51 S N -1.160 114.501 115.700 -0.065 0.000 2.713 51 S HA 0.871 5.342 4.470 0.003 0.000 0.283 51 S C -0.142 174.484 174.600 0.042 0.000 1.161 51 S CA 0.281 58.489 58.200 0.013 0.000 0.999 51 S CB 2.580 65.757 63.200 -0.039 0.000 1.039 51 S HN 0.657 nan 8.310 nan 0.000 0.548 52 T N 1.439 116.053 114.554 0.101 0.000 2.912 52 T HA 0.435 4.787 4.350 0.003 0.000 0.299 52 T C -1.791 172.858 174.700 -0.085 0.000 1.052 52 T CA -0.759 61.325 62.100 -0.027 0.000 0.996 52 T CB 1.406 70.161 68.868 -0.188 0.000 1.070 52 T HN 0.643 nan 8.240 nan 0.000 0.465 53 D N 2.125 122.456 120.400 -0.116 0.000 2.274 53 D HA 0.323 4.964 4.640 0.003 0.000 0.239 53 D C -0.812 175.427 176.300 -0.101 0.000 1.104 53 D CA 0.012 54.034 54.000 0.036 0.000 0.840 53 D CB 1.061 41.927 40.800 0.110 0.000 1.100 53 D HN 0.429 nan 8.370 nan 0.000 0.477 54 Y N 0.558 120.968 120.300 0.184 0.000 2.377 54 Y HA 0.478 5.031 4.550 0.004 0.000 0.339 54 Y C 1.307 177.292 175.900 0.142 0.000 1.011 54 Y CA -0.202 57.987 58.100 0.149 0.000 1.093 54 Y CB 2.020 40.562 38.460 0.137 0.000 1.201 54 Y HN 0.649 nan 8.280 nan 0.000 0.455 55 G N 2.027 110.979 108.800 0.253 0.000 2.642 55 G HA2 -0.318 3.643 3.960 0.003 0.000 0.231 55 G HA3 -0.318 3.643 3.960 0.003 0.000 0.231 55 G C 0.635 175.568 174.900 0.055 0.000 1.338 55 G CA 0.048 45.235 45.100 0.146 0.000 0.883 55 G HN 0.836 nan 8.290 nan 0.000 0.570 56 I N -0.458 120.065 120.570 -0.078 0.000 2.454 56 I HA 0.089 4.261 4.170 0.003 0.000 0.254 56 I C 1.937 177.859 176.117 -0.325 0.000 1.156 56 I CA 1.584 62.730 61.300 -0.256 0.000 1.433 56 I CB -0.135 37.596 38.000 -0.448 0.000 1.082 56 I HN 0.392 nan 8.210 nan 0.000 0.432 57 F N 0.188 120.163 119.950 0.042 0.000 2.653 57 F HA 0.200 4.729 4.527 0.003 0.000 0.304 57 F C 0.574 176.474 175.800 0.166 0.000 1.092 57 F CA -0.525 57.466 58.000 -0.015 0.000 1.279 57 F CB 0.292 39.274 39.000 -0.030 0.000 1.044 57 F HN -0.058 nan 8.300 nan 0.000 0.564 58 Q N 1.349 121.341 119.800 0.320 0.000 2.443 58 Q HA -0.210 4.132 4.340 0.003 0.000 0.337 58 Q C -0.283 175.999 176.000 0.470 0.000 1.401 58 Q CA 0.683 56.688 55.803 0.337 0.000 0.943 58 Q CB -1.844 27.061 28.738 0.279 0.000 1.177 58 Q HN 0.533 nan 8.270 nan 0.000 0.394 59 I N 1.128 121.984 120.570 0.475 0.000 2.496 59 I HA 0.044 4.216 4.170 0.003 0.000 0.285 59 I C 1.289 177.682 176.117 0.461 0.000 1.080 59 I CA 0.041 61.608 61.300 0.445 0.000 1.404 59 I CB 0.508 38.726 38.000 0.364 0.000 1.403 59 I HN 0.142 nan 8.210 nan 0.000 0.539 60 N N 4.091 123.089 118.700 0.497 0.000 2.488 60 N HA -0.001 4.741 4.740 0.003 0.000 0.274 60 N C 1.055 176.803 175.510 0.397 0.000 1.111 60 N CA -0.060 53.251 53.050 0.436 0.000 0.974 60 N CB 1.250 39.965 38.487 0.381 0.000 1.089 60 N HN 0.717 nan 8.380 nan 0.000 0.465 61 S N 3.519 119.399 115.700 0.300 0.000 2.474 61 S HA -0.142 4.329 4.470 0.003 0.000 0.235 61 S C 1.720 176.303 174.600 -0.027 0.000 0.997 61 S CA 0.510 58.829 58.200 0.199 0.000 0.949 61 S CB -0.059 63.313 63.200 0.288 0.000 0.766 61 S HN 0.718 nan 8.310 nan 0.000 0.517 62 R N 0.027 120.408 120.500 -0.199 0.000 2.148 62 R HA -0.042 4.300 4.340 0.003 0.000 0.227 62 R C 1.036 176.859 176.300 -0.795 0.000 1.103 62 R CA 1.554 57.307 56.100 -0.579 0.000 0.983 62 R CB -0.134 29.611 30.300 -0.925 0.000 0.874 62 R HN 0.661 nan 8.270 nan 0.000 0.451 63 Y N -3.891 116.218 120.300 -0.318 0.000 2.572 63 Y HA 0.161 4.713 4.550 0.003 0.000 0.274 63 Y C 1.139 176.575 175.900 -0.773 0.000 1.135 63 Y CA -0.612 57.067 58.100 -0.702 0.000 1.230 63 Y CB 0.056 37.780 38.460 -1.226 0.000 1.293 63 Y HN -0.008 nan 8.280 nan 0.000 0.501 64 W N 0.239 121.623 121.300 0.140 0.000 2.762 64 W HA 0.298 4.960 4.660 0.002 0.000 0.265 64 W C 0.453 176.983 176.519 0.018 0.000 1.263 64 W CA -0.096 57.291 57.345 0.070 0.000 1.411 64 W CB 0.407 29.925 29.460 0.098 0.000 1.065 64 W HN 0.019 nan 8.180 nan 0.000 0.609 65 c N -0.582 118.128 118.600 0.183 0.000 3.090 65 c HA 0.627 5.199 4.570 0.003 0.000 0.305 65 c C -0.659 173.437 174.090 0.011 0.000 1.292 65 c CA -1.379 54.996 56.329 0.077 0.000 1.482 65 c CB 0.971 43.518 42.510 0.061 0.000 1.897 65 c HN 0.134 nan 8.230 nan 0.000 0.469 66 N N 1.160 119.845 118.700 -0.024 0.000 2.422 66 N HA 0.464 5.206 4.740 0.003 0.000 0.266 66 N C 0.145 175.628 175.510 -0.044 0.000 1.007 66 N CA -0.009 53.024 53.050 -0.028 0.000 0.941 66 N CB 1.049 39.523 38.487 -0.022 0.000 1.115 66 N HN 0.876 nan 8.380 nan 0.000 0.492 67 D N 1.928 122.323 120.400 -0.010 0.000 2.500 67 D HA 0.193 4.834 4.640 0.003 0.000 0.217 67 D C 1.153 177.470 176.300 0.028 0.000 1.159 67 D CA 0.300 54.304 54.000 0.005 0.000 0.828 67 D CB -0.347 40.507 40.800 0.090 0.000 1.039 67 D HN 0.659 nan 8.370 nan 0.000 0.512 68 G N 2.001 110.811 108.800 0.017 0.000 2.257 68 G HA2 -0.436 3.526 3.960 0.003 0.000 0.267 68 G HA3 -0.436 3.526 3.960 0.003 0.000 0.267 68 G C 0.992 175.907 174.900 0.024 0.000 0.984 68 G CA 0.973 46.082 45.100 0.015 0.000 0.626 68 G HN 0.638 nan 8.290 nan 0.000 0.540 69 K N -0.320 120.106 120.400 0.044 0.000 2.374 69 K HA 0.355 4.677 4.320 0.003 0.000 0.202 69 K C 0.117 176.754 176.600 0.062 0.000 1.040 69 K CA 0.455 56.772 56.287 0.050 0.000 1.085 69 K CB 0.431 32.965 32.500 0.055 0.000 0.873 69 K HN 0.185 nan 8.250 nan 0.000 0.539 70 T N 4.336 118.921 114.554 0.052 0.000 2.727 70 T HA 0.256 4.607 4.350 0.003 0.000 0.298 70 T C -2.603 172.091 174.700 -0.009 0.000 0.942 70 T CA -1.467 60.653 62.100 0.032 0.000 0.997 70 T CB 1.133 70.011 68.868 0.016 0.000 0.917 70 T HN 0.044 nan 8.240 nan 0.000 0.487 71 P HA 0.173 nan 4.420 nan 0.000 0.261 71 P C 1.048 178.316 177.300 -0.052 0.000 1.183 71 P CA 0.545 63.631 63.100 -0.023 0.000 0.761 71 P CB 0.148 31.839 31.700 -0.015 0.000 0.785 72 G N 2.342 111.113 108.800 -0.048 0.000 2.321 72 G HA2 -0.145 3.816 3.960 0.003 0.000 0.287 72 G HA3 -0.145 3.816 3.960 0.003 0.000 0.287 72 G C 0.518 175.359 174.900 -0.098 0.000 1.018 72 G CA 0.154 45.217 45.100 -0.061 0.000 0.855 72 G HN 0.841 nan 8.290 nan 0.000 0.507 73 A N -1.440 121.313 122.820 -0.111 0.000 2.272 73 A HA 0.933 5.255 4.320 0.003 0.000 0.275 73 A C 0.789 178.290 177.584 -0.137 0.000 1.096 73 A CA 0.239 52.175 52.037 -0.168 0.000 0.822 73 A CB 1.189 20.096 19.000 -0.156 0.000 1.088 73 A HN 1.814 nan 8.150 nan 0.000 0.495 74 V N -1.927 117.883 119.914 -0.173 0.000 3.164 74 V HA 0.753 4.874 4.120 0.003 0.000 0.313 74 V C -0.459 175.542 176.094 -0.154 0.000 1.188 74 V CA -0.870 61.344 62.300 -0.142 0.000 1.058 74 V CB 2.006 33.748 31.823 -0.136 0.000 1.110 74 V HN 0.805 nan 8.190 nan 0.000 0.453 75 N N -0.071 118.526 118.700 -0.170 0.000 2.752 75 N HA 0.535 5.277 4.740 0.003 0.000 0.260 75 N C 0.521 175.830 175.510 -0.336 0.000 1.562 75 N CA 0.230 53.170 53.050 -0.183 0.000 0.788 75 N CB 1.043 39.443 38.487 -0.145 0.000 1.192 75 N HN 1.006 nan 8.380 nan 0.000 0.503 76 A N 0.240 122.925 122.820 -0.225 0.000 1.972 76 A HA -0.100 4.221 4.320 0.003 0.000 0.219 76 A C 1.878 179.455 177.584 -0.012 0.000 1.169 76 A CA 1.208 53.156 52.037 -0.149 0.000 0.635 76 A CB -0.431 18.505 19.000 -0.106 0.000 0.810 76 A HN 0.644 nan 8.150 nan 0.000 0.446 77 c N -2.065 116.606 118.600 0.118 0.000 2.618 77 c HA 0.235 4.807 4.570 0.003 0.000 0.264 77 c C 0.611 174.793 174.090 0.153 0.000 1.334 77 c CA 0.129 56.565 56.329 0.180 0.000 1.731 77 c CB -1.831 40.806 42.510 0.212 0.000 1.852 77 c HN 0.795 nan 8.230 nan 0.000 0.566 78 H N -0.798 118.329 119.070 0.095 0.000 2.748 78 H HA -0.134 4.424 4.556 0.003 0.000 0.322 78 H C -0.544 174.810 175.328 0.045 0.000 1.208 78 H CA 0.498 56.580 56.048 0.056 0.000 1.151 78 H CB -1.660 28.130 29.762 0.045 0.000 1.505 78 H HN 0.457 nan 8.280 nan 0.000 0.429 79 L N -0.358 120.918 121.223 0.087 0.000 2.424 79 L HA 0.456 4.798 4.340 0.003 0.000 0.258 79 L C 0.265 177.142 176.870 0.012 0.000 0.995 79 L CA -0.952 53.923 54.840 0.057 0.000 0.821 79 L CB 2.156 44.250 42.059 0.057 0.000 1.383 79 L HN 0.237 nan 8.230 nan 0.000 0.410 80 S N -0.306 115.389 115.700 -0.009 0.000 2.565 80 S HA 0.077 4.549 4.470 0.003 0.000 0.276 80 S C 1.077 175.609 174.600 -0.114 0.000 1.326 80 S CA -0.655 57.514 58.200 -0.051 0.000 1.045 80 S CB 0.968 64.143 63.200 -0.042 0.000 0.918 80 S HN 0.718 nan 8.310 nan 0.000 0.505 81 c N 3.597 122.058 118.600 -0.231 0.000 2.422 81 c HA -0.016 4.556 4.570 0.003 0.000 0.286 81 c C 2.984 176.823 174.090 -0.420 0.000 1.412 81 c CA 0.938 56.970 56.329 -0.495 0.000 1.786 81 c CB -2.046 39.784 42.510 -1.133 0.000 1.835 81 c HN 0.996 nan 8.230 nan 0.000 0.533 82 S N 1.174 116.741 115.700 -0.222 0.000 2.399 82 S HA -0.115 4.356 4.470 0.003 0.000 0.231 82 S C 2.049 176.619 174.600 -0.050 0.000 1.022 82 S CA 1.433 59.572 58.200 -0.102 0.000 0.983 82 S CB -0.248 62.921 63.200 -0.052 0.000 0.803 82 S HN 0.643 nan 8.310 nan 0.000 0.480 83 A N 0.989 123.782 122.820 -0.045 0.000 2.070 83 A HA 0.115 4.437 4.320 0.003 0.000 0.220 83 A C 1.867 179.460 177.584 0.015 0.000 1.159 83 A CA 1.077 53.110 52.037 -0.006 0.000 0.656 83 A CB -0.553 18.450 19.000 0.003 0.000 0.800 83 A HN 0.616 nan 8.150 nan 0.000 0.453 84 L N -1.030 120.198 121.223 0.008 0.000 2.611 84 L HA 0.203 4.545 4.340 0.003 0.000 0.229 84 L C 0.918 177.850 176.870 0.103 0.000 1.137 84 L CA 0.044 54.927 54.840 0.071 0.000 0.901 84 L CB -0.017 42.112 42.059 0.117 0.000 1.098 84 L HN 0.307 nan 8.230 nan 0.000 0.456 85 L N -0.907 120.362 121.223 0.076 0.000 2.959 85 L HA 0.229 4.571 4.340 0.003 0.000 0.259 85 L C 0.476 177.381 176.870 0.059 0.000 1.185 85 L CA -0.120 54.777 54.840 0.095 0.000 0.998 85 L CB 0.352 42.483 42.059 0.119 0.000 1.337 85 L HN 0.275 nan 8.230 nan 0.000 0.555 86 Q N 0.131 119.958 119.800 0.045 0.000 2.368 86 Q HA 0.026 4.367 4.340 0.003 0.000 0.237 86 Q C 0.128 176.151 176.000 0.037 0.000 0.987 86 Q CA -0.366 55.456 55.803 0.032 0.000 0.896 86 Q CB 1.355 30.109 28.738 0.026 0.000 1.241 86 Q HN 0.016 nan 8.270 nan 0.000 0.485 87 D N 0.275 120.685 120.400 0.017 0.000 2.183 87 D HA -0.100 4.542 4.640 0.003 0.000 0.203 87 D C 0.176 176.503 176.300 0.045 0.000 0.969 87 D CA 0.894 54.894 54.000 0.001 0.000 0.842 87 D CB 0.100 40.869 40.800 -0.051 0.000 0.957 87 D HN 0.366 nan 8.370 nan 0.000 0.484 88 N N 1.192 119.917 118.700 0.042 0.000 2.430 88 N HA 0.021 4.763 4.740 0.003 0.000 0.265 88 N C 0.872 176.423 175.510 0.068 0.000 1.100 88 N CA -0.100 52.987 53.050 0.062 0.000 0.961 88 N CB 0.889 39.395 38.487 0.031 0.000 1.075 88 N HN 0.116 nan 8.380 nan 0.000 0.478 89 I N 1.521 122.143 120.570 0.086 0.000 3.810 89 I HA 0.187 4.359 4.170 0.003 0.000 0.322 89 I C 1.554 177.671 176.117 -0.000 0.000 1.288 89 I CA -0.246 61.070 61.300 0.027 0.000 1.143 89 I CB 0.037 38.012 38.000 -0.043 0.000 1.012 89 I HN 0.344 nan 8.210 nan 0.000 0.423 90 A N 1.929 124.750 122.820 0.001 0.000 1.883 90 A HA -0.220 4.102 4.320 0.003 0.000 0.217 90 A C 1.947 179.521 177.584 -0.016 0.000 1.186 90 A CA 2.259 54.285 52.037 -0.019 0.000 0.624 90 A CB -0.594 18.398 19.000 -0.013 0.000 0.822 90 A HN 0.499 nan 8.150 nan 0.000 0.444 91 D N -0.144 120.260 120.400 0.006 0.000 2.117 91 D HA -0.022 4.620 4.640 0.003 0.000 0.198 91 D C 2.256 178.576 176.300 0.033 0.000 0.982 91 D CA 1.444 55.454 54.000 0.016 0.000 0.828 91 D CB -0.439 40.376 40.800 0.025 0.000 0.967 91 D HN 0.428 nan 8.370 nan 0.000 0.464 92 A N 0.701 123.554 122.820 0.055 0.000 1.933 92 A HA -0.129 4.192 4.320 0.003 0.000 0.218 92 A C 2.534 180.202 177.584 0.140 0.000 1.175 92 A CA 1.083 53.194 52.037 0.125 0.000 0.628 92 A CB -0.689 18.382 19.000 0.118 0.000 0.814 92 A HN 0.140 nan 8.150 nan 0.000 0.444 93 V N -0.226 119.721 119.914 0.055 0.000 2.358 93 V HA -0.228 3.893 4.120 0.003 0.000 0.246 93 V C 3.046 179.013 176.094 -0.213 0.000 1.047 93 V CA 1.836 64.081 62.300 -0.092 0.000 1.035 93 V CB -1.122 30.610 31.823 -0.151 0.000 0.658 93 V HN 0.615 nan 8.190 nan 0.000 0.452 94 A N -1.317 121.426 122.820 -0.129 0.000 1.933 94 A HA -0.294 4.027 4.320 0.003 0.000 0.218 94 A C 2.392 179.917 177.584 -0.099 0.000 1.175 94 A CA 2.143 54.105 52.037 -0.126 0.000 0.628 94 A CB -1.109 17.860 19.000 -0.052 0.000 0.814 94 A HN 0.604 nan 8.150 nan 0.000 0.444 95 c N -1.038 117.537 118.600 -0.043 0.000 2.457 95 c HA 0.237 4.809 4.570 0.003 0.000 0.278 95 c C 3.167 177.189 174.090 -0.114 0.000 1.309 95 c CA 0.897 57.215 56.329 -0.018 0.000 1.735 95 c CB -1.238 41.312 42.510 0.065 0.000 1.992 95 c HN 0.670 nan 8.230 nan 0.000 0.493 96 A N 0.270 123.005 122.820 -0.141 0.000 1.933 96 A HA -0.157 4.165 4.320 0.003 0.000 0.218 96 A C 2.204 179.685 177.584 -0.172 0.000 1.175 96 A CA 1.669 53.594 52.037 -0.188 0.000 0.628 96 A CB -0.525 18.061 19.000 -0.690 0.000 0.814 96 A HN 0.742 nan 8.150 nan 0.000 0.444 97 K N -0.868 119.333 120.400 -0.333 0.000 2.057 97 K HA -0.167 4.154 4.320 0.003 0.000 0.207 97 K C 2.327 178.908 176.600 -0.032 0.000 1.049 97 K CA 1.528 57.604 56.287 -0.353 0.000 0.931 97 K CB -0.144 31.899 32.500 -0.762 0.000 0.714 97 K HN 0.347 nan 8.250 nan 0.000 0.440 98 R N 1.323 121.785 120.500 -0.064 0.000 2.096 98 R HA -0.105 4.237 4.340 0.003 0.000 0.235 98 R C 1.849 178.096 176.300 -0.088 0.000 1.127 98 R CA 1.332 57.440 56.100 0.013 0.000 0.968 98 R CB -0.724 29.620 30.300 0.074 0.000 0.861 98 R HN -0.032 nan 8.270 nan 0.000 0.440 99 V N 0.618 120.306 119.914 -0.376 0.000 2.295 99 V HA -0.233 3.888 4.120 0.003 0.000 0.246 99 V C 2.257 178.164 176.094 -0.310 0.000 1.049 99 V CA 1.857 63.697 62.300 -0.766 0.000 1.024 99 V CB -0.579 30.613 31.823 -1.052 0.000 0.648 99 V HN 0.463 nan 8.190 nan 0.000 0.447 100 V N -1.427 118.454 119.914 -0.056 0.000 3.305 100 V HA -0.039 4.082 4.120 0.003 0.000 0.269 100 V C 2.082 178.209 176.094 0.055 0.000 1.157 100 V CA 1.262 63.586 62.300 0.040 0.000 1.157 100 V CB -1.053 30.890 31.823 0.199 0.000 0.772 100 V HN 0.438 nan 8.190 nan 0.000 0.498 101 R N 0.458 121.008 120.500 0.084 0.000 2.323 101 R HA 0.128 4.469 4.340 0.003 0.000 0.198 101 R C 0.142 176.472 176.300 0.049 0.000 0.988 101 R CA 0.217 56.365 56.100 0.080 0.000 1.041 101 R CB -0.139 30.232 30.300 0.119 0.000 0.926 101 R HN 0.532 nan 8.270 nan 0.000 0.476 102 D N 0.110 120.533 120.400 0.038 0.000 2.387 102 D HA 0.084 4.726 4.640 0.003 0.000 0.251 102 D C -1.160 175.135 176.300 -0.008 0.000 1.141 102 D CA -2.053 51.971 54.000 0.040 0.000 0.987 102 D CB 0.820 41.672 40.800 0.087 0.000 1.116 102 D HN -0.172 nan 8.370 nan 0.000 0.491 103 P HA -0.240 nan 4.420 nan 0.000 0.217 103 P C 0.783 178.055 177.300 -0.047 0.000 1.158 103 P CA 1.657 64.739 63.100 -0.029 0.000 0.887 103 P CB 0.280 31.964 31.700 -0.027 0.000 0.792 104 Q N -0.833 118.930 119.800 -0.061 0.000 2.297 104 Q HA 0.097 4.439 4.340 0.003 0.000 0.204 104 Q C 1.533 177.462 176.000 -0.119 0.000 0.962 104 Q CA 0.689 56.445 55.803 -0.079 0.000 0.879 104 Q CB -0.422 28.265 28.738 -0.085 0.000 0.947 104 Q HN 0.347 nan 8.270 nan 0.000 0.462 105 G N 1.508 110.234 108.800 -0.125 0.000 2.547 105 G HA2 -0.376 3.585 3.960 0.003 0.000 0.271 105 G HA3 -0.376 3.585 3.960 0.003 0.000 0.271 105 G C 0.499 175.261 174.900 -0.230 0.000 1.209 105 G CA 0.135 45.139 45.100 -0.161 0.000 0.959 105 G HN 0.332 nan 8.290 nan 0.000 0.563 106 I N 1.602 121.928 120.570 -0.406 0.000 2.700 106 I HA 0.020 4.192 4.170 0.003 0.000 0.261 106 I C 2.592 178.412 176.117 -0.495 0.000 1.219 106 I CA 1.720 62.653 61.300 -0.612 0.000 1.463 106 I CB -0.176 37.037 38.000 -1.312 0.000 1.092 106 I HN 0.475 nan 8.210 nan 0.000 0.452 107 R N 0.056 120.346 120.500 -0.351 0.000 2.316 107 R HA 0.035 4.377 4.340 0.003 0.000 0.202 107 R C 2.219 178.530 176.300 0.018 0.000 1.029 107 R CA 0.682 56.760 56.100 -0.036 0.000 1.018 107 R CB -0.318 29.989 30.300 0.011 0.000 0.888 107 R HN 0.431 nan 8.270 nan 0.000 0.471 108 A N 0.741 123.499 122.820 -0.104 0.000 1.978 108 A HA -0.135 4.187 4.320 0.003 0.000 0.220 108 A C 0.403 177.877 177.584 -0.183 0.000 1.170 108 A CA 0.704 52.592 52.037 -0.247 0.000 0.636 108 A CB -0.166 18.486 19.000 -0.579 0.000 0.810 108 A HN 0.289 nan 8.150 nan 0.000 0.448 109 W N -0.065 121.250 121.300 0.026 0.000 2.335 109 W HA 0.386 5.048 4.660 0.002 0.000 0.307 109 W C 0.670 177.282 176.519 0.155 0.000 1.117 109 W CA -0.792 56.615 57.345 0.104 0.000 1.228 109 W CB 1.173 30.709 29.460 0.127 0.000 1.240 109 W HN -0.025 nan 8.180 nan 0.000 0.468 110 V N 3.652 123.749 119.914 0.305 0.000 2.490 110 V HA -0.313 3.809 4.120 0.003 0.000 0.250 110 V C 2.254 178.464 176.094 0.192 0.000 1.061 110 V CA 2.443 64.869 62.300 0.209 0.000 1.064 110 V CB -1.000 30.905 31.823 0.137 0.000 0.670 110 V HN 0.732 nan 8.190 nan 0.000 0.461 111 A N -0.919 122.046 122.820 0.241 0.000 1.972 111 A HA -0.264 4.058 4.320 0.003 0.000 0.219 111 A C 1.929 179.569 177.584 0.094 0.000 1.169 111 A CA 1.751 53.880 52.037 0.153 0.000 0.635 111 A CB -0.790 18.342 19.000 0.219 0.000 0.810 111 A HN 0.739 nan 8.150 nan 0.000 0.446 112 W N 0.776 122.109 121.300 0.054 0.000 2.355 112 W HA -0.174 4.488 4.660 0.003 0.000 0.309 112 W C 2.234 178.724 176.519 -0.047 0.000 1.206 112 W CA 1.940 59.276 57.345 -0.014 0.000 1.284 112 W CB -0.153 29.321 29.460 0.023 0.000 1.145 112 W HN 0.251 nan 8.180 nan 0.000 0.502 113 R N 0.144 120.730 120.500 0.144 0.000 2.127 113 R HA -0.174 4.167 4.340 0.003 0.000 0.238 113 R C 1.896 178.060 176.300 -0.226 0.000 1.134 113 R CA 1.802 57.869 56.100 -0.055 0.000 0.975 113 R CB -0.601 29.774 30.300 0.125 0.000 0.865 113 R HN 0.198 nan 8.270 nan 0.000 0.447 114 N N -0.188 118.395 118.700 -0.195 0.000 2.336 114 N HA -0.032 4.709 4.740 0.003 0.000 0.177 114 N C 1.091 176.358 175.510 -0.404 0.000 1.018 114 N CA 0.912 53.813 53.050 -0.248 0.000 0.878 114 N CB 0.266 38.644 38.487 -0.183 0.000 0.997 114 N HN 0.181 nan 8.380 nan 0.000 0.433 115 R N -0.910 119.267 120.500 -0.540 0.000 2.437 115 R HA 0.360 4.701 4.340 0.003 0.000 0.257 115 R C 0.941 176.895 176.300 -0.576 0.000 0.927 115 R CA 0.099 55.749 56.100 -0.750 0.000 1.078 115 R CB -0.380 28.995 30.300 -1.541 0.000 1.161 115 R HN 0.199 nan 8.270 nan 0.000 0.529 116 c N -0.056 118.145 118.600 -0.665 0.000 3.054 116 c HA 0.213 4.785 4.570 0.003 0.000 0.527 116 c C 1.162 174.742 174.090 -0.851 0.000 1.347 116 c CA -0.382 55.528 56.329 -0.698 0.000 2.453 116 c CB 0.214 42.218 42.510 -0.845 0.000 3.406 116 c HN 0.405 nan 8.230 nan 0.000 0.562 117 Q N 2.087 121.125 119.800 -1.270 0.000 2.361 117 Q HA 0.062 4.404 4.340 0.003 0.000 0.276 117 Q C -0.280 175.459 176.000 -0.435 0.000 1.022 117 Q CA 0.739 55.931 55.803 -1.017 0.000 0.898 117 Q CB -0.016 28.153 28.738 -0.948 0.000 1.246 117 Q HN 0.598 nan 8.270 nan 0.000 0.410 118 N N 2.132 120.689 118.700 -0.238 0.000 2.714 118 N HA -0.243 4.499 4.740 0.003 0.000 0.253 118 N C -1.452 173.982 175.510 -0.127 0.000 1.024 118 N CA 0.823 53.795 53.050 -0.131 0.000 0.726 118 N CB -0.263 38.158 38.487 -0.109 0.000 0.908 118 N HN 0.519 nan 8.380 nan 0.000 0.542 119 R N -0.430 120.001 120.500 -0.116 0.000 2.692 119 R HA 0.251 4.593 4.340 0.003 0.000 0.269 119 R C -1.661 174.623 176.300 -0.026 0.000 1.030 119 R CA -0.944 55.109 56.100 -0.078 0.000 0.882 119 R CB 0.998 31.233 30.300 -0.108 0.000 1.250 119 R HN -0.013 nan 8.270 nan 0.000 0.465 120 D N 1.705 122.105 120.400 0.000 0.000 2.347 120 D HA 0.136 4.777 4.640 0.003 0.000 0.235 120 D C 0.717 177.059 176.300 0.070 0.000 1.149 120 D CA -0.298 53.720 54.000 0.029 0.000 0.850 120 D CB 1.585 42.395 40.800 0.016 0.000 1.061 120 D HN 0.389 nan 8.370 nan 0.000 0.487 121 V N 2.035 122.026 119.914 0.129 0.000 3.596 121 V HA 0.217 4.339 4.120 0.003 0.000 0.289 121 V C 1.885 178.143 176.094 0.273 0.000 1.336 121 V CA -0.054 62.419 62.300 0.289 0.000 1.137 121 V CB -0.461 31.558 31.823 0.328 0.000 0.966 121 V HN 0.329 nan 8.190 nan 0.000 0.428 122 R N 1.906 122.489 120.500 0.138 0.000 2.170 122 R HA -0.220 4.122 4.340 0.003 0.000 0.242 122 R C 2.392 178.739 176.300 0.078 0.000 1.145 122 R CA 2.100 58.265 56.100 0.108 0.000 0.984 122 R CB -0.399 29.939 30.300 0.064 0.000 0.869 122 R HN 0.893 nan 8.270 nan 0.000 0.455 123 Q N -0.604 119.197 119.800 0.002 0.000 2.234 123 Q HA -0.208 4.134 4.340 0.003 0.000 0.206 123 Q C 0.973 176.907 176.000 -0.110 0.000 0.980 123 Q CA 1.561 57.304 55.803 -0.099 0.000 0.869 123 Q CB -0.391 28.221 28.738 -0.209 0.000 0.912 123 Q HN 0.437 nan 8.270 nan 0.000 0.436 124 Y N 1.028 121.384 120.300 0.093 0.000 2.439 124 Y HA -0.048 4.503 4.550 0.002 0.000 0.292 124 Y C 2.121 178.068 175.900 0.078 0.000 1.130 124 Y CA 1.054 59.221 58.100 0.113 0.000 1.254 124 Y CB 0.435 38.988 38.460 0.155 0.000 1.000 124 Y HN 0.229 nan 8.280 nan 0.000 0.554 125 V N -3.735 116.292 119.914 0.188 0.000 3.477 125 V HA 0.214 4.336 4.120 0.003 0.000 0.297 125 V C 0.280 176.418 176.094 0.072 0.000 1.433 125 V CA -0.380 61.991 62.300 0.119 0.000 1.052 125 V CB -0.111 31.782 31.823 0.117 0.000 0.895 125 V HN -0.051 nan 8.190 nan 0.000 0.438 126 Q N 2.045 121.879 119.800 0.057 0.000 2.271 126 Q HA 0.407 4.749 4.340 0.003 0.000 0.273 126 Q C 1.352 177.369 176.000 0.027 0.000 1.051 126 Q CA 1.270 57.093 55.803 0.034 0.000 0.901 126 Q CB 0.697 29.445 28.738 0.017 0.000 1.174 126 Q HN 0.965 nan 8.270 nan 0.000 0.385 127 G N 1.903 110.718 108.800 0.025 0.000 2.176 127 G HA2 -0.299 3.663 3.960 0.003 0.000 0.253 127 G HA3 -0.299 3.663 3.960 0.003 0.000 0.253 127 G C 0.734 175.646 174.900 0.021 0.000 0.979 127 G CA 0.120 45.232 45.100 0.020 0.000 0.641 127 G HN 0.656 nan 8.290 nan 0.000 0.530 128 c N 0.879 119.494 118.600 0.025 0.000 2.618 128 c HA 0.539 5.111 4.570 0.003 0.000 0.264 128 c C 2.237 176.339 174.090 0.019 0.000 1.334 128 c CA 0.559 56.901 56.329 0.022 0.000 1.731 128 c CB -0.940 41.584 42.510 0.023 0.000 1.852 128 c HN 2.118 nan 8.230 nan 0.000 0.566 129 G N 1.425 110.238 108.800 0.021 0.000 2.256 129 G HA2 -0.108 3.854 3.960 0.003 0.000 0.272 129 G HA3 -0.108 3.854 3.960 0.003 0.000 0.272 129 G C -0.113 174.799 174.900 0.021 0.000 1.076 129 G CA 0.544 45.655 45.100 0.019 0.000 0.882 129 G HN 0.991 nan 8.290 nan 0.000 0.497 130 V N 0.000 119.930 119.914 0.027 0.000 2.409 130 V HA 0.000 4.122 4.120 0.003 0.000 0.244 130 V CA 0.000 62.318 62.300 0.030 0.000 1.235 130 V CB 0.000 31.843 31.823 0.034 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556