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 1gf4_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DATAcAKRVV 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 0.000 176.569 176.600 -0.052 0.000 0.988 1 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 1 K CB 0.000 32.337 32.500 -0.272 0.000 1.064 2 V N 5.159 125.038 119.914 -0.059 0.000 2.313 2 V HA 0.403 4.526 4.120 0.004 0.000 0.278 2 V C -0.311 175.808 176.094 0.043 0.000 1.017 2 V CA -0.596 61.735 62.300 0.051 0.000 0.823 2 V CB 0.272 32.120 31.823 0.041 0.000 1.010 2 V HN 0.570 nan 8.190 nan 0.000 0.443 3 F N 2.390 122.352 119.950 0.020 0.000 2.496 3 F HA 0.246 4.775 4.527 0.003 0.000 0.344 3 F C 1.199 176.994 175.800 -0.009 0.000 1.155 3 F CA 0.168 58.149 58.000 -0.032 0.000 1.302 3 F CB 0.639 39.566 39.000 -0.120 0.000 1.159 3 F HN 0.439 nan 8.300 nan 0.000 0.595 4 E N 1.317 121.607 120.200 0.150 0.000 2.283 4 E HA 0.185 4.538 4.350 0.004 0.000 0.267 4 E C 0.936 177.523 176.600 -0.022 0.000 1.045 4 E CA -0.658 55.794 56.400 0.087 0.000 0.884 4 E CB 1.334 31.063 29.700 0.048 0.000 1.106 4 E HN 0.545 nan 8.360 nan 0.000 0.408 5 R N 1.267 121.741 120.500 -0.044 0.000 2.154 5 R HA -0.245 4.098 4.340 0.004 0.000 0.236 5 R C 1.878 178.088 176.300 -0.150 0.000 1.121 5 R CA 2.535 58.526 56.100 -0.180 0.000 0.915 5 R CB -0.579 29.742 30.300 0.034 0.000 0.856 5 R HN 0.673 nan 8.270 nan 0.000 0.431 6 c N 0.583 119.155 118.600 -0.046 0.000 2.422 6 c HA -0.041 4.531 4.570 0.004 0.000 0.279 6 c C 2.567 176.643 174.090 -0.023 0.000 1.305 6 c CA 0.777 57.089 56.329 -0.028 0.000 1.757 6 c CB -0.956 41.553 42.510 -0.002 0.000 1.962 6 c HN 0.672 nan 8.230 nan 0.000 0.499 7 E N 0.744 120.947 120.200 0.003 0.000 2.058 7 E HA -0.250 4.102 4.350 0.004 0.000 0.194 7 E C 2.057 178.698 176.600 0.067 0.000 0.997 7 E CA 1.239 57.677 56.400 0.064 0.000 0.801 7 E CB -0.200 29.569 29.700 0.115 0.000 0.746 7 E HN 0.531 nan 8.360 nan 0.000 0.450 8 L N 0.889 122.087 121.223 -0.041 0.000 2.056 8 L HA -0.036 4.306 4.340 0.004 0.000 0.207 8 L C 2.319 179.035 176.870 -0.256 0.000 1.078 8 L CA 2.094 56.736 54.840 -0.331 0.000 0.749 8 L CB -0.725 40.946 42.059 -0.646 0.000 0.901 8 L HN 0.178 nan 8.230 nan 0.000 0.433 9 A N -0.189 122.530 122.820 -0.168 0.000 1.883 9 A HA -0.243 4.079 4.320 0.004 0.000 0.217 9 A C 2.425 179.974 177.584 -0.058 0.000 1.186 9 A CA 2.016 54.001 52.037 -0.088 0.000 0.624 9 A CB -0.568 18.412 19.000 -0.034 0.000 0.822 9 A HN 0.527 nan 8.150 nan 0.000 0.444 10 R N -1.180 119.295 120.500 -0.041 0.000 2.090 10 R HA -0.053 4.289 4.340 0.004 0.000 0.228 10 R C 2.218 178.498 176.300 -0.033 0.000 1.110 10 R CA 1.606 57.693 56.100 -0.021 0.000 0.973 10 R CB -0.665 29.633 30.300 -0.003 0.000 0.869 10 R HN 0.527 nan 8.270 nan 0.000 0.440 11 T N 1.741 116.268 114.554 -0.045 0.000 2.746 11 T HA -0.074 4.278 4.350 0.004 0.000 0.267 11 T C 1.897 176.533 174.700 -0.106 0.000 1.039 11 T CA 1.002 63.074 62.100 -0.047 0.000 1.142 11 T CB -0.098 68.757 68.868 -0.021 0.000 0.866 11 T HN 0.121 nan 8.240 nan 0.000 0.444 12 L N 0.526 121.656 121.223 -0.155 0.000 2.056 12 L HA -0.046 4.296 4.340 0.004 0.000 0.207 12 L C 2.704 179.496 176.870 -0.130 0.000 1.078 12 L CA 1.270 56.004 54.840 -0.176 0.000 0.749 12 L CB -0.429 41.522 42.059 -0.179 0.000 0.901 12 L HN 0.194 nan 8.230 nan 0.000 0.433 13 K N 0.317 120.674 120.400 -0.072 0.000 2.057 13 K HA -0.223 4.099 4.320 0.004 0.000 0.207 13 K C 2.295 178.874 176.600 -0.036 0.000 1.049 13 K CA 1.412 57.678 56.287 -0.034 0.000 0.931 13 K CB 0.052 32.548 32.500 -0.007 0.000 0.714 13 K HN -0.001 nan 8.250 nan 0.000 0.440 14 R N 0.397 120.874 120.500 -0.038 0.000 2.120 14 R HA -0.005 4.338 4.340 0.004 0.000 0.234 14 R C 1.787 178.061 176.300 -0.043 0.000 1.123 14 R CA 1.033 57.115 56.100 -0.029 0.000 0.975 14 R CB -0.083 30.205 30.300 -0.020 0.000 0.866 14 R HN 0.220 nan 8.270 nan 0.000 0.446 15 L N -0.786 120.393 121.223 -0.074 0.000 2.627 15 L HA 0.207 4.549 4.340 0.004 0.000 0.233 15 L C 0.830 177.627 176.870 -0.121 0.000 1.144 15 L CA 0.408 55.188 54.840 -0.100 0.000 0.892 15 L CB 0.162 42.141 42.059 -0.133 0.000 1.039 15 L HN 0.470 nan 8.230 nan 0.000 0.442 16 G N -0.567 108.183 108.800 -0.083 0.000 2.149 16 G HA2 -0.273 3.690 3.960 0.004 0.000 0.235 16 G HA3 -0.273 3.690 3.960 0.004 0.000 0.235 16 G C 0.754 175.620 174.900 -0.058 0.000 1.018 16 G CA 0.212 45.285 45.100 -0.044 0.000 0.728 16 G HN 0.141 nan 8.290 nan 0.000 0.508 17 M N 0.114 119.628 119.600 -0.144 0.000 2.476 17 M HA 0.134 4.616 4.480 0.004 0.000 0.262 17 M C 0.913 177.278 176.300 0.107 0.000 1.111 17 M CA 0.280 55.444 55.300 -0.228 0.000 1.127 17 M CB -0.504 31.717 32.600 -0.632 0.000 1.376 17 M HN 0.278 nan 8.290 nan 0.000 0.465 18 D N 1.324 121.791 120.400 0.112 0.000 2.349 18 D HA 0.284 4.926 4.640 0.004 0.000 0.266 18 D C 1.196 177.609 176.300 0.188 0.000 1.293 18 D CA 1.276 55.381 54.000 0.175 0.000 0.926 18 D CB 0.100 40.963 40.800 0.104 0.000 1.090 18 D HN 0.572 nan 8.370 nan 0.000 0.502 19 G N 3.714 112.652 108.800 0.231 0.000 2.157 19 G HA2 -0.336 3.626 3.960 0.004 0.000 0.248 19 G HA3 -0.336 3.626 3.960 0.004 0.000 0.248 19 G C 0.292 175.293 174.900 0.167 0.000 0.979 19 G CA 0.167 45.359 45.100 0.153 0.000 0.650 19 G HN 0.607 nan 8.290 nan 0.000 0.529 20 Y N 2.761 123.170 120.300 0.182 0.000 2.745 20 Y HA 0.326 4.879 4.550 0.004 0.000 0.335 20 Y C 1.479 177.460 175.900 0.136 0.000 1.212 20 Y CA 0.553 58.746 58.100 0.155 0.000 1.535 20 Y CB 0.276 38.843 38.460 0.179 0.000 1.220 20 Y HN 0.363 nan 8.280 nan 0.000 0.531 21 R N 4.110 124.352 120.500 -0.429 0.000 3.422 21 R HA -0.206 4.136 4.340 0.004 0.000 0.267 21 R C 1.003 177.227 176.300 -0.126 0.000 1.074 21 R CA 0.933 56.855 56.100 -0.296 0.000 0.718 21 R CB -2.259 27.868 30.300 -0.288 0.000 1.157 21 R HN 1.426 nan 8.270 nan 0.000 0.440 22 G N -0.433 108.320 108.800 -0.078 0.000 2.168 22 G HA2 -0.332 3.630 3.960 0.004 0.000 0.263 22 G HA3 -0.332 3.630 3.960 0.004 0.000 0.263 22 G C 0.284 175.151 174.900 -0.055 0.000 0.977 22 G CA 0.454 45.523 45.100 -0.052 0.000 0.659 22 G HN 0.451 nan 8.290 nan 0.000 0.533 23 I N 2.421 122.962 120.570 -0.048 0.000 2.304 23 I HA 0.390 4.562 4.170 0.004 0.000 0.291 23 I C 1.188 177.290 176.117 -0.025 0.000 1.018 23 I CA -0.204 60.995 61.300 -0.168 0.000 1.260 23 I CB 1.427 39.135 38.000 -0.486 0.000 1.390 23 I HN 0.313 nan 8.210 nan 0.000 0.475 24 S N 5.593 121.275 115.700 -0.030 0.000 2.584 24 S HA 0.101 4.574 4.470 0.004 0.000 0.270 24 S C 0.962 175.657 174.600 0.158 0.000 1.346 24 S CA -0.634 57.612 58.200 0.077 0.000 1.018 24 S CB 1.198 64.439 63.200 0.068 0.000 0.899 24 S HN 0.611 nan 8.310 nan 0.000 0.542 25 L N 2.470 123.829 121.223 0.226 0.000 2.042 25 L HA 0.026 4.368 4.340 0.004 0.000 0.210 25 L C 2.669 179.674 176.870 0.226 0.000 1.076 25 L CA 2.377 57.386 54.840 0.281 0.000 0.749 25 L CB -1.539 40.621 42.059 0.169 0.000 0.893 25 L HN 0.973 nan 8.230 nan 0.000 0.432 26 A N -0.686 122.238 122.820 0.172 0.000 1.940 26 A HA -0.236 4.087 4.320 0.004 0.000 0.219 26 A C 2.141 179.809 177.584 0.140 0.000 1.176 26 A CA 1.926 54.075 52.037 0.187 0.000 0.631 26 A CB -0.735 18.383 19.000 0.197 0.000 0.814 26 A HN 0.623 nan 8.150 nan 0.000 0.446 27 N N -1.002 117.759 118.700 0.102 0.000 2.106 27 N HA -0.177 4.565 4.740 0.004 0.000 0.188 27 N C 1.659 177.175 175.510 0.011 0.000 1.029 27 N CA 1.546 54.645 53.050 0.082 0.000 0.848 27 N CB -0.425 38.043 38.487 -0.032 0.000 1.007 27 N HN 0.777 nan 8.380 nan 0.000 0.423 28 W N 1.298 122.592 121.300 -0.010 0.000 2.363 28 W HA -0.013 4.649 4.660 0.003 0.000 0.296 28 W C 2.457 178.976 176.519 -0.001 0.000 1.212 28 W CA 0.186 57.492 57.345 -0.066 0.000 1.260 28 W CB -0.185 29.230 29.460 -0.076 0.000 1.131 28 W HN 0.015 nan 8.180 nan 0.000 0.530 29 M N -0.743 118.980 119.600 0.205 0.000 2.086 29 M HA -0.208 4.274 4.480 0.004 0.000 0.261 29 M C 2.234 178.469 176.300 -0.109 0.000 1.067 29 M CA 1.334 56.681 55.300 0.079 0.000 1.116 29 M CB -1.946 30.706 32.600 0.087 0.000 1.348 29 M HN 0.211 nan 8.290 nan 0.000 0.407 30 c N 0.601 118.962 118.600 -0.397 0.000 2.429 30 c HA -0.159 4.413 4.570 0.004 0.000 0.277 30 c C 2.823 176.898 174.090 -0.025 0.000 1.262 30 c CA 0.872 56.834 56.329 -0.611 0.000 1.733 30 c CB -1.268 40.996 42.510 -0.410 0.000 2.010 30 c HN 0.528 nan 8.230 nan 0.000 0.483 31 L N 2.134 123.416 121.223 0.099 0.000 1.994 31 L HA 0.050 4.393 4.340 0.004 0.000 0.208 31 L C 2.675 179.617 176.870 0.119 0.000 1.071 31 L CA 2.758 57.677 54.840 0.130 0.000 0.745 31 L CB -1.086 40.953 42.059 -0.033 0.000 0.892 31 L HN 0.333 nan 8.230 nan 0.000 0.431 32 A N -0.603 122.324 122.820 0.179 0.000 1.933 32 A HA -0.261 4.062 4.320 0.004 0.000 0.218 32 A C 2.316 179.900 177.584 -0.001 0.000 1.175 32 A CA 2.006 54.110 52.037 0.112 0.000 0.628 32 A CB -0.661 18.398 19.000 0.098 0.000 0.814 32 A HN 0.490 nan 8.150 nan 0.000 0.444 33 K N -0.672 119.682 120.400 -0.078 0.000 2.002 33 K HA -0.175 4.148 4.320 0.004 0.000 0.209 33 K C 1.569 177.820 176.600 -0.582 0.000 1.048 33 K CA 2.011 57.930 56.287 -0.614 0.000 0.930 33 K CB -0.688 31.492 32.500 -0.532 0.000 0.714 33 K HN 0.623 nan 8.250 nan 0.000 0.438 34 W N 1.140 122.370 121.300 -0.116 0.000 2.518 34 W HA 0.038 4.699 4.660 0.002 0.000 0.273 34 W C 2.106 178.608 176.519 -0.029 0.000 1.247 34 W CA 0.374 57.682 57.345 -0.061 0.000 1.288 34 W CB 0.177 29.616 29.460 -0.035 0.000 1.107 34 W HN 0.128 nan 8.180 nan 0.000 0.586 35 E N -0.331 119.957 120.200 0.147 0.000 2.072 35 E HA -0.116 4.237 4.350 0.004 0.000 0.190 35 E C 1.915 178.552 176.600 0.062 0.000 0.982 35 E CA 1.840 58.319 56.400 0.131 0.000 0.803 35 E CB -0.413 29.362 29.700 0.125 0.000 0.755 35 E HN 0.326 nan 8.360 nan 0.000 0.453 36 S N -2.608 113.078 115.700 -0.023 0.000 2.820 36 S HA 0.318 4.790 4.470 0.004 0.000 0.265 36 S C 1.170 175.699 174.600 -0.119 0.000 1.043 36 S CA 0.444 58.619 58.200 -0.043 0.000 1.245 36 S CB 0.912 64.100 63.200 -0.020 0.000 1.187 36 S HN 0.236 nan 8.310 nan 0.000 0.673 37 G N 1.594 110.229 108.800 -0.275 0.000 2.221 37 G HA2 -0.316 3.647 3.960 0.004 0.000 0.265 37 G HA3 -0.316 3.647 3.960 0.004 0.000 0.265 37 G C 0.242 174.959 174.900 -0.305 0.000 1.041 37 G CA 0.024 44.859 45.100 -0.440 0.000 0.807 37 G HN 1.081 nan 8.290 nan 0.000 0.502 38 Y N -3.142 117.109 120.300 -0.082 0.000 3.929 38 Y HA -0.255 4.299 4.550 0.006 0.000 0.225 38 Y C 0.948 176.870 175.900 0.038 0.000 1.200 38 Y CA 0.413 58.482 58.100 -0.051 0.000 1.791 38 Y CB -1.723 36.743 38.460 0.010 0.000 1.561 38 Y HN 0.588 nan 8.280 nan 0.000 0.657 39 N N 1.206 119.966 118.700 0.099 0.000 2.469 39 N HA 0.196 4.938 4.740 0.004 0.000 0.253 39 N C 0.836 176.383 175.510 0.061 0.000 0.970 39 N CA 0.222 53.321 53.050 0.082 0.000 0.940 39 N CB 1.290 39.797 38.487 0.032 0.000 1.128 39 N HN 0.221 nan 8.380 nan 0.000 0.503 40 T N 1.185 115.795 114.554 0.093 0.000 2.995 40 T HA -0.116 4.236 4.350 0.004 0.000 0.269 40 T C 1.173 175.914 174.700 0.067 0.000 1.091 40 T CA 0.876 63.019 62.100 0.071 0.000 1.128 40 T CB -0.113 68.820 68.868 0.109 0.000 0.891 40 T HN 0.672 nan 8.240 nan 0.000 0.492 41 R N 1.227 121.762 120.500 0.059 0.000 2.359 41 R HA 0.673 5.015 4.340 0.004 0.000 0.231 41 R C 0.801 177.138 176.300 0.062 0.000 0.913 41 R CA -0.022 56.116 56.100 0.064 0.000 1.075 41 R CB -0.222 30.105 30.300 0.047 0.000 1.087 41 R HN 0.312 nan 8.270 nan 0.000 0.515 42 A N 1.527 124.379 122.820 0.053 0.000 2.511 42 A HA 0.372 4.694 4.320 0.004 0.000 0.242 42 A C 0.201 177.808 177.584 0.038 0.000 1.069 42 A CA 0.379 52.440 52.037 0.040 0.000 0.763 42 A CB 0.162 19.182 19.000 0.032 0.000 1.001 42 A HN 0.504 nan 8.150 nan 0.000 0.498 43 T N -0.355 114.202 114.554 0.005 0.000 2.900 43 T HA 0.624 4.976 4.350 0.004 0.000 0.303 43 T C -0.952 173.722 174.700 -0.043 0.000 1.142 43 T CA -0.885 61.173 62.100 -0.070 0.000 1.007 43 T CB 1.575 70.372 68.868 -0.118 0.000 1.156 43 T HN 0.733 nan 8.240 nan 0.000 0.490 44 N N 0.467 119.126 118.700 -0.069 0.000 2.519 44 N HA 0.344 5.086 4.740 0.004 0.000 0.291 44 N C -1.867 173.659 175.510 0.026 0.000 1.107 44 N CA -0.693 52.359 53.050 0.003 0.000 0.904 44 N CB 1.423 39.924 38.487 0.024 0.000 1.500 44 N HN 0.822 nan 8.380 nan 0.000 0.510 45 Y N 3.089 123.353 120.300 -0.061 0.000 2.319 45 Y HA 0.403 4.955 4.550 0.003 0.000 0.328 45 Y C -0.424 175.468 175.900 -0.013 0.000 1.133 45 Y CA -0.445 57.627 58.100 -0.045 0.000 1.265 45 Y CB 0.727 39.168 38.460 -0.031 0.000 1.218 45 Y HN 0.479 nan 8.280 nan 0.000 0.508 46 N N 5.852 124.190 118.700 -0.603 0.000 2.609 46 N HA 0.196 4.938 4.740 0.004 0.000 0.234 46 N C 0.388 175.443 175.510 -0.759 0.000 1.001 46 N CA 0.232 53.000 53.050 -0.469 0.000 0.926 46 N CB 1.718 40.069 38.487 -0.226 0.000 1.130 46 N HN 0.895 nan 8.380 nan 0.000 0.510 47 A N 2.129 124.570 122.820 -0.632 0.000 1.986 47 A HA -0.129 4.194 4.320 0.004 0.000 0.220 47 A C 2.088 179.546 177.584 -0.210 0.000 1.171 47 A CA 2.086 53.882 52.037 -0.401 0.000 0.640 47 A CB -0.691 18.250 19.000 -0.100 0.000 0.811 47 A HN 0.612 nan 8.150 nan 0.000 0.451 48 G N 0.180 108.881 108.800 -0.165 0.000 2.418 48 G HA2 -0.218 3.744 3.960 0.004 0.000 0.217 48 G HA3 -0.218 3.744 3.960 0.004 0.000 0.217 48 G C 1.057 175.909 174.900 -0.080 0.000 1.158 48 G CA 1.476 46.522 45.100 -0.090 0.000 0.771 48 G HN 0.722 nan 8.290 nan 0.000 0.545 49 D N -1.714 118.619 120.400 -0.112 0.000 2.513 49 D HA 0.055 4.697 4.640 0.004 0.000 0.222 49 D C 0.934 177.188 176.300 -0.076 0.000 1.210 49 D CA -0.490 53.465 54.000 -0.076 0.000 0.825 49 D CB -0.258 40.509 40.800 -0.056 0.000 1.037 49 D HN 0.265 nan 8.370 nan 0.000 0.506 50 R N 0.040 120.467 120.500 -0.122 0.000 3.770 50 R HA -0.146 4.197 4.340 0.004 0.000 0.305 50 R C -0.104 176.239 176.300 0.070 0.000 1.184 50 R CA 1.014 57.115 56.100 0.001 0.000 0.823 50 R CB -2.789 27.570 30.300 0.098 0.000 1.285 50 R HN 0.507 nan 8.270 nan 0.000 0.499 51 S N -1.155 114.519 115.700 -0.045 0.000 2.718 51 S HA 0.748 5.220 4.470 0.004 0.000 0.300 51 S C 0.080 174.723 174.600 0.073 0.000 1.117 51 S CA -0.577 57.648 58.200 0.041 0.000 1.002 51 S CB 2.849 66.044 63.200 -0.008 0.000 1.092 51 S HN 0.097 nan 8.310 nan 0.000 0.542 52 T N 1.492 116.124 114.554 0.131 0.000 2.893 52 T HA 0.489 4.842 4.350 0.004 0.000 0.293 52 T C -1.682 172.965 174.700 -0.089 0.000 1.027 52 T CA -0.726 61.371 62.100 -0.005 0.000 0.988 52 T CB 1.411 70.198 68.868 -0.135 0.000 1.043 52 T HN 0.639 nan 8.240 nan 0.000 0.461 53 D N 1.584 121.898 120.400 -0.144 0.000 2.177 53 D HA 0.388 5.031 4.640 0.004 0.000 0.247 53 D C -0.899 175.298 176.300 -0.171 0.000 1.063 53 D CA 0.023 54.026 54.000 0.006 0.000 0.867 53 D CB 1.174 42.030 40.800 0.092 0.000 1.168 53 D HN 0.430 nan 8.370 nan 0.000 0.445 54 Y N 0.199 120.609 120.300 0.182 0.000 2.409 54 Y HA 0.489 5.042 4.550 0.005 0.000 0.343 54 Y C 1.158 177.143 175.900 0.142 0.000 0.973 54 Y CA -0.348 57.842 58.100 0.149 0.000 1.064 54 Y CB 2.159 40.703 38.460 0.141 0.000 1.207 54 Y HN 0.652 nan 8.280 nan 0.000 0.452 55 G N 1.974 110.923 108.800 0.249 0.000 2.642 55 G HA2 -0.311 3.652 3.960 0.004 0.000 0.231 55 G HA3 -0.311 3.652 3.960 0.004 0.000 0.231 55 G C 0.627 175.556 174.900 0.049 0.000 1.338 55 G CA 0.045 45.230 45.100 0.142 0.000 0.883 55 G HN 0.851 nan 8.290 nan 0.000 0.570 56 I N -0.426 120.088 120.570 -0.093 0.000 2.394 56 I HA 0.084 4.256 4.170 0.004 0.000 0.251 56 I C 2.029 177.928 176.117 -0.363 0.000 1.136 56 I CA 1.603 62.730 61.300 -0.288 0.000 1.425 56 I CB -0.137 37.562 38.000 -0.501 0.000 1.079 56 I HN 0.402 nan 8.210 nan 0.000 0.425 57 F N 0.242 120.220 119.950 0.047 0.000 2.695 57 F HA 0.180 4.710 4.527 0.005 0.000 0.303 57 F C 0.635 176.545 175.800 0.183 0.000 1.091 57 F CA -0.445 57.559 58.000 0.006 0.000 1.300 57 F CB 0.278 39.271 39.000 -0.010 0.000 1.071 57 F HN -0.033 nan 8.300 nan 0.000 0.578 58 Q N 1.176 121.170 119.800 0.324 0.000 2.452 58 Q HA -0.206 4.136 4.340 0.004 0.000 0.318 58 Q C -0.275 176.002 176.000 0.461 0.000 1.386 58 Q CA 0.625 56.627 55.803 0.331 0.000 0.872 58 Q CB -1.943 26.962 28.738 0.278 0.000 1.151 58 Q HN 0.517 nan 8.270 nan 0.000 0.417 59 I N 1.068 121.928 120.570 0.483 0.000 2.529 59 I HA 0.041 4.213 4.170 0.004 0.000 0.284 59 I C 1.304 177.696 176.117 0.458 0.000 1.082 59 I CA 0.111 61.679 61.300 0.446 0.000 1.406 59 I CB 0.516 38.736 38.000 0.367 0.000 1.405 59 I HN 0.149 nan 8.210 nan 0.000 0.548 60 N N 3.642 122.635 118.700 0.489 0.000 2.499 60 N HA 0.021 4.763 4.740 0.004 0.000 0.281 60 N C 0.955 176.730 175.510 0.441 0.000 1.098 60 N CA -0.105 53.219 53.050 0.456 0.000 0.979 60 N CB 1.310 40.041 38.487 0.406 0.000 1.121 60 N HN 0.702 nan 8.380 nan 0.000 0.466 61 S N 3.209 119.112 115.700 0.339 0.000 2.515 61 S HA -0.088 4.384 4.470 0.004 0.000 0.231 61 S C 1.703 176.305 174.600 0.004 0.000 0.987 61 S CA 0.364 58.701 58.200 0.229 0.000 0.936 61 S CB 0.007 63.405 63.200 0.330 0.000 0.766 61 S HN 0.693 nan 8.310 nan 0.000 0.528 62 R N 0.053 120.460 120.500 -0.157 0.000 2.115 62 R HA -0.014 4.328 4.340 0.004 0.000 0.226 62 R C 1.051 176.904 176.300 -0.745 0.000 1.100 62 R CA 1.568 57.337 56.100 -0.553 0.000 0.980 62 R CB -0.116 29.614 30.300 -0.949 0.000 0.875 62 R HN 0.642 nan 8.270 nan 0.000 0.445 63 Y N -3.774 116.332 120.300 -0.324 0.000 2.512 63 Y HA 0.194 4.746 4.550 0.004 0.000 0.268 63 Y C 1.151 176.577 175.900 -0.790 0.000 1.102 63 Y CA -0.640 57.042 58.100 -0.696 0.000 1.261 63 Y CB -0.041 37.738 38.460 -1.135 0.000 1.250 63 Y HN 0.006 nan 8.280 nan 0.000 0.506 64 W N 0.196 121.567 121.300 0.119 0.000 2.640 64 W HA 0.292 4.954 4.660 0.004 0.000 0.271 64 W C 0.512 177.030 176.519 -0.001 0.000 1.218 64 W CA 0.034 57.408 57.345 0.047 0.000 1.382 64 W CB 0.169 29.677 29.460 0.079 0.000 1.067 64 W HN 0.005 nan 8.180 nan 0.000 0.590 65 c N -0.318 118.396 118.600 0.190 0.000 2.994 65 c HA 0.663 5.236 4.570 0.004 0.000 0.304 65 c C -0.589 173.504 174.090 0.004 0.000 1.273 65 c CA -1.351 55.021 56.329 0.071 0.000 1.537 65 c CB 0.962 43.493 42.510 0.035 0.000 2.001 65 c HN 0.180 nan 8.230 nan 0.000 0.471 66 N N 1.039 119.723 118.700 -0.028 0.000 2.425 66 N HA 0.442 5.185 4.740 0.004 0.000 0.268 66 N C 0.163 175.640 175.510 -0.055 0.000 0.991 66 N CA -0.070 52.962 53.050 -0.029 0.000 0.931 66 N CB 1.003 39.482 38.487 -0.012 0.000 1.130 66 N HN 0.854 nan 8.380 nan 0.000 0.493 67 D N 2.120 122.508 120.400 -0.020 0.000 2.469 67 D HA 0.191 4.834 4.640 0.004 0.000 0.213 67 D C 1.187 177.504 176.300 0.028 0.000 1.135 67 D CA 0.291 54.291 54.000 -0.001 0.000 0.834 67 D CB -0.326 40.530 40.800 0.093 0.000 1.009 67 D HN 0.670 nan 8.370 nan 0.000 0.507 68 G N 1.911 110.721 108.800 0.018 0.000 2.257 68 G HA2 -0.414 3.548 3.960 0.004 0.000 0.267 68 G HA3 -0.414 3.548 3.960 0.004 0.000 0.267 68 G C 0.875 175.790 174.900 0.025 0.000 0.984 68 G CA 0.888 45.997 45.100 0.016 0.000 0.626 68 G HN 0.619 nan 8.290 nan 0.000 0.540 69 K N -0.337 120.090 120.400 0.045 0.000 2.438 69 K HA 0.403 4.725 4.320 0.004 0.000 0.205 69 K C -0.091 176.546 176.600 0.062 0.000 1.033 69 K CA 0.189 56.505 56.287 0.049 0.000 1.089 69 K CB 0.577 33.108 32.500 0.052 0.000 0.857 69 K HN 0.168 nan 8.250 nan 0.000 0.522 70 T N 3.761 118.344 114.554 0.048 0.000 2.770 70 T HA 0.293 4.645 4.350 0.004 0.000 0.297 70 T C -2.665 172.027 174.700 -0.013 0.000 0.997 70 T CA -1.673 60.445 62.100 0.029 0.000 0.949 70 T CB 1.377 70.254 68.868 0.016 0.000 0.941 70 T HN 0.003 nan 8.240 nan 0.000 0.457 71 P HA 0.182 nan 4.420 nan 0.000 0.261 71 P C 1.107 178.373 177.300 -0.057 0.000 1.183 71 P CA 0.650 63.734 63.100 -0.026 0.000 0.761 71 P CB 0.193 31.884 31.700 -0.016 0.000 0.785 72 G N 2.223 110.992 108.800 -0.051 0.000 2.212 72 G HA2 -0.211 3.751 3.960 0.004 0.000 0.267 72 G HA3 -0.211 3.751 3.960 0.004 0.000 0.267 72 G C 0.548 175.384 174.900 -0.106 0.000 1.002 72 G CA 0.145 45.206 45.100 -0.066 0.000 0.729 72 G HN 0.861 nan 8.290 nan 0.000 0.517 73 A N -1.174 121.576 122.820 -0.118 0.000 2.366 73 A HA 0.799 5.121 4.320 0.004 0.000 0.249 73 A C 0.905 178.406 177.584 -0.138 0.000 1.084 73 A CA 0.441 52.375 52.037 -0.173 0.000 0.794 73 A CB 0.849 19.765 19.000 -0.140 0.000 1.034 73 A HN 1.841 nan 8.150 nan 0.000 0.491 74 V N -1.243 118.565 119.914 -0.177 0.000 3.181 74 V HA 0.780 4.902 4.120 0.004 0.000 0.314 74 V C -0.266 175.741 176.094 -0.145 0.000 1.173 74 V CA -0.806 61.411 62.300 -0.138 0.000 1.052 74 V CB 2.024 33.763 31.823 -0.141 0.000 1.123 74 V HN 0.845 nan 8.190 nan 0.000 0.454 75 N N -0.175 118.437 118.700 -0.146 0.000 2.711 75 N HA 0.494 5.237 4.740 0.004 0.000 0.263 75 N C 0.494 175.805 175.510 -0.332 0.000 1.667 75 N CA 0.233 53.197 53.050 -0.144 0.000 0.785 75 N CB 0.988 39.437 38.487 -0.064 0.000 1.231 75 N HN 1.018 nan 8.380 nan 0.000 0.503 76 A N 0.070 122.720 122.820 -0.283 0.000 2.019 76 A HA -0.101 4.222 4.320 0.004 0.000 0.219 76 A C 1.899 179.340 177.584 -0.239 0.000 1.164 76 A CA 1.246 53.102 52.037 -0.301 0.000 0.644 76 A CB -0.472 18.417 19.000 -0.185 0.000 0.805 76 A HN 0.639 nan 8.150 nan 0.000 0.449 77 c N -2.024 116.573 118.600 -0.004 0.000 2.539 77 c HA 0.215 4.788 4.570 0.004 0.000 0.268 77 c C 0.653 174.787 174.090 0.073 0.000 1.395 77 c CA 0.201 56.585 56.329 0.092 0.000 1.757 77 c CB -1.843 40.774 42.510 0.178 0.000 1.851 77 c HN 0.806 nan 8.230 nan 0.000 0.545 78 H N -0.797 118.330 119.070 0.094 0.000 2.748 78 H HA -0.132 4.427 4.556 0.004 0.000 0.322 78 H C -0.494 174.860 175.328 0.043 0.000 1.208 78 H CA 0.367 56.448 56.048 0.054 0.000 1.151 78 H CB -1.659 28.131 29.762 0.045 0.000 1.505 78 H HN 0.456 nan 8.280 nan 0.000 0.429 79 L N -0.215 121.068 121.223 0.099 0.000 2.424 79 L HA 0.445 4.788 4.340 0.004 0.000 0.258 79 L C 0.248 177.127 176.870 0.015 0.000 0.995 79 L CA -0.963 53.913 54.840 0.060 0.000 0.821 79 L CB 2.188 44.281 42.059 0.055 0.000 1.383 79 L HN 0.236 nan 8.230 nan 0.000 0.410 80 S N -0.296 115.399 115.700 -0.008 0.000 2.565 80 S HA 0.085 4.557 4.470 0.004 0.000 0.276 80 S C 1.082 175.615 174.600 -0.111 0.000 1.326 80 S CA -0.659 57.511 58.200 -0.050 0.000 1.045 80 S CB 1.026 64.204 63.200 -0.037 0.000 0.918 80 S HN 0.715 nan 8.310 nan 0.000 0.505 81 c N 3.657 122.114 118.600 -0.238 0.000 2.409 81 c HA -0.035 4.537 4.570 0.004 0.000 0.284 81 c C 3.021 176.882 174.090 -0.382 0.000 1.354 81 c CA 1.055 57.083 56.329 -0.500 0.000 1.787 81 c CB -1.993 39.780 42.510 -1.229 0.000 1.900 81 c HN 1.009 nan 8.230 nan 0.000 0.520 82 S N 1.079 116.656 115.700 -0.204 0.000 2.400 82 S HA -0.133 4.340 4.470 0.004 0.000 0.232 82 S C 2.009 176.592 174.600 -0.029 0.000 1.025 82 S CA 1.471 59.626 58.200 -0.074 0.000 0.993 82 S CB -0.245 62.934 63.200 -0.034 0.000 0.808 82 S HN 0.647 nan 8.310 nan 0.000 0.478 83 A N 0.971 123.772 122.820 -0.031 0.000 2.070 83 A HA 0.145 4.468 4.320 0.004 0.000 0.220 83 A C 1.875 179.474 177.584 0.025 0.000 1.159 83 A CA 1.005 53.044 52.037 0.004 0.000 0.656 83 A CB -0.534 18.472 19.000 0.010 0.000 0.800 83 A HN 0.615 nan 8.150 nan 0.000 0.453 84 L N -0.928 120.310 121.223 0.024 0.000 2.612 84 L HA 0.184 4.526 4.340 0.004 0.000 0.230 84 L C 0.890 177.828 176.870 0.113 0.000 1.140 84 L CA 0.068 54.959 54.840 0.085 0.000 0.896 84 L CB -0.069 42.071 42.059 0.135 0.000 1.065 84 L HN 0.313 nan 8.230 nan 0.000 0.447 85 L N -0.839 120.437 121.223 0.089 0.000 2.857 85 L HA 0.222 4.565 4.340 0.004 0.000 0.249 85 L C 0.478 177.387 176.870 0.065 0.000 1.172 85 L CA -0.115 54.786 54.840 0.101 0.000 0.980 85 L CB 0.297 42.430 42.059 0.124 0.000 1.299 85 L HN 0.274 nan 8.230 nan 0.000 0.535 86 Q N 0.054 119.886 119.800 0.052 0.000 2.306 86 Q HA 0.043 4.385 4.340 0.004 0.000 0.241 86 Q C 0.159 176.185 176.000 0.044 0.000 0.948 86 Q CA -0.471 55.355 55.803 0.038 0.000 0.886 86 Q CB 1.481 30.239 28.738 0.032 0.000 1.227 86 Q HN 0.018 nan 8.270 nan 0.000 0.457 87 D N 0.437 120.849 120.400 0.020 0.000 2.144 87 D HA -0.120 4.523 4.640 0.004 0.000 0.200 87 D C 0.276 176.605 176.300 0.049 0.000 0.978 87 D CA 1.004 55.002 54.000 -0.003 0.000 0.833 87 D CB 0.046 40.809 40.800 -0.061 0.000 0.961 87 D HN 0.390 nan 8.370 nan 0.000 0.470 88 N N 1.252 119.978 118.700 0.044 0.000 2.442 88 N HA -0.003 4.739 4.740 0.004 0.000 0.265 88 N C 0.908 176.464 175.510 0.077 0.000 1.138 88 N CA -0.074 53.017 53.050 0.067 0.000 0.956 88 N CB 0.764 39.271 38.487 0.033 0.000 1.067 88 N HN 0.150 nan 8.380 nan 0.000 0.474 89 I N 1.508 122.138 120.570 0.101 0.000 3.735 89 I HA 0.164 4.336 4.170 0.004 0.000 0.310 89 I C 1.585 177.705 176.117 0.005 0.000 1.270 89 I CA -0.277 61.044 61.300 0.035 0.000 1.207 89 I CB -0.052 37.918 38.000 -0.050 0.000 1.013 89 I HN 0.349 nan 8.210 nan 0.000 0.452 90 A N 2.257 125.080 122.820 0.006 0.000 1.873 90 A HA -0.253 4.070 4.320 0.004 0.000 0.218 90 A C 1.966 179.540 177.584 -0.016 0.000 1.193 90 A CA 2.450 54.477 52.037 -0.017 0.000 0.629 90 A CB -0.714 18.279 19.000 -0.010 0.000 0.826 90 A HN 0.522 nan 8.150 nan 0.000 0.447 91 D N -0.183 120.222 120.400 0.008 0.000 2.144 91 D HA -0.044 4.598 4.640 0.004 0.000 0.199 91 D C 2.235 178.557 176.300 0.036 0.000 0.984 91 D CA 1.482 55.492 54.000 0.018 0.000 0.834 91 D CB -0.481 40.336 40.800 0.029 0.000 0.955 91 D HN 0.454 nan 8.370 nan 0.000 0.465 92 A N 0.840 123.698 122.820 0.063 0.000 1.933 92 A HA -0.172 4.150 4.320 0.004 0.000 0.218 92 A C 2.388 180.067 177.584 0.159 0.000 1.175 92 A CA 2.560 54.683 52.037 0.143 0.000 0.628 92 A CB -0.947 18.131 19.000 0.130 0.000 0.814 92 A HN 0.397 nan 8.150 nan 0.000 0.444 93 T N -2.284 112.302 114.554 0.053 0.000 2.857 93 T HA 0.134 4.486 4.350 0.004 0.000 0.266 93 T C 1.979 176.536 174.700 -0.239 0.000 1.048 93 T CA 1.471 63.491 62.100 -0.134 0.000 1.139 93 T CB -0.601 68.139 68.868 -0.214 0.000 0.874 93 T HN 0.554 nan 8.240 nan 0.000 0.455 94 A N 0.630 123.367 122.820 -0.139 0.000 1.883 94 A HA -0.103 4.220 4.320 0.004 0.000 0.217 94 A C 2.828 180.353 177.584 -0.098 0.000 1.186 94 A CA 1.687 53.648 52.037 -0.126 0.000 0.624 94 A CB -1.589 17.383 19.000 -0.047 0.000 0.822 94 A HN 0.699 nan 8.150 nan 0.000 0.444 95 c N -0.954 117.622 118.600 -0.040 0.000 2.446 95 c HA 0.178 4.750 4.570 0.004 0.000 0.277 95 c C 3.195 177.225 174.090 -0.101 0.000 1.275 95 c CA 1.020 57.342 56.329 -0.012 0.000 1.727 95 c CB -1.333 41.216 42.510 0.065 0.000 2.010 95 c HN 0.681 nan 8.230 nan 0.000 0.486 96 A N 0.379 123.119 122.820 -0.132 0.000 1.940 96 A HA -0.200 4.122 4.320 0.004 0.000 0.219 96 A C 2.192 179.712 177.584 -0.106 0.000 1.176 96 A CA 1.910 53.849 52.037 -0.163 0.000 0.631 96 A CB -0.567 18.008 19.000 -0.707 0.000 0.814 96 A HN 0.767 nan 8.150 nan 0.000 0.446 97 K N -0.998 119.236 120.400 -0.277 0.000 2.057 97 K HA -0.162 4.161 4.320 0.004 0.000 0.207 97 K C 2.321 178.936 176.600 0.024 0.000 1.049 97 K CA 1.427 57.550 56.287 -0.273 0.000 0.931 97 K CB -0.149 31.907 32.500 -0.741 0.000 0.714 97 K HN 0.316 nan 8.250 nan 0.000 0.440 98 R N 1.503 121.986 120.500 -0.028 0.000 2.081 98 R HA -0.106 4.237 4.340 0.004 0.000 0.235 98 R C 1.869 178.148 176.300 -0.035 0.000 1.131 98 R CA 1.408 57.535 56.100 0.045 0.000 0.960 98 R CB -0.874 29.478 30.300 0.087 0.000 0.856 98 R HN -0.014 nan 8.270 nan 0.000 0.436 99 V N 0.686 120.396 119.914 -0.340 0.000 2.287 99 V HA -0.241 3.882 4.120 0.004 0.000 0.248 99 V C 2.309 178.242 176.094 -0.269 0.000 1.053 99 V CA 1.921 63.768 62.300 -0.755 0.000 1.027 99 V CB -0.720 30.440 31.823 -1.105 0.000 0.646 99 V HN 0.449 nan 8.190 nan 0.000 0.447 100 V N -1.438 118.453 119.914 -0.039 0.000 3.141 100 V HA -0.054 4.068 4.120 0.004 0.000 0.265 100 V C 2.196 178.334 176.094 0.073 0.000 1.126 100 V CA 1.311 63.643 62.300 0.053 0.000 1.141 100 V CB -1.027 30.910 31.823 0.190 0.000 0.743 100 V HN 0.424 nan 8.190 nan 0.000 0.492 101 R N 0.424 120.990 120.500 0.110 0.000 2.235 101 R HA 0.052 4.394 4.340 0.004 0.000 0.213 101 R C 0.389 176.721 176.300 0.053 0.000 1.059 101 R CA 0.588 56.742 56.100 0.090 0.000 0.997 101 R CB -0.195 30.182 30.300 0.129 0.000 0.884 101 R HN 0.548 nan 8.270 nan 0.000 0.462 102 D N 0.125 120.558 120.400 0.055 0.000 2.371 102 D HA 0.025 4.668 4.640 0.004 0.000 0.242 102 D C -1.184 175.116 176.300 -0.001 0.000 1.218 102 D CA -1.731 52.297 54.000 0.047 0.000 0.945 102 D CB 0.439 41.299 40.800 0.099 0.000 1.137 102 D HN -0.113 nan 8.370 nan 0.000 0.464 103 P HA -0.209 nan 4.420 nan 0.000 0.216 103 P C 0.924 178.197 177.300 -0.044 0.000 1.153 103 P CA 1.523 64.607 63.100 -0.026 0.000 0.858 103 P CB 0.304 31.991 31.700 -0.022 0.000 0.789 104 Q N -0.639 119.128 119.800 -0.054 0.000 2.226 104 Q HA 0.017 4.359 4.340 0.004 0.000 0.204 104 Q C 1.558 177.490 176.000 -0.113 0.000 0.975 104 Q CA 0.912 56.670 55.803 -0.075 0.000 0.866 104 Q CB -0.557 28.131 28.738 -0.084 0.000 0.915 104 Q HN 0.329 nan 8.270 nan 0.000 0.440 105 G N 1.162 109.891 108.800 -0.118 0.000 2.574 105 G HA2 -0.382 3.580 3.960 0.004 0.000 0.286 105 G HA3 -0.382 3.580 3.960 0.004 0.000 0.286 105 G C 0.533 175.301 174.900 -0.219 0.000 1.212 105 G CA 0.174 45.183 45.100 -0.152 0.000 0.979 105 G HN 0.334 nan 8.290 nan 0.000 0.557 106 I N 1.756 122.087 120.570 -0.399 0.000 2.454 106 I HA -0.024 4.148 4.170 0.004 0.000 0.254 106 I C 2.666 178.519 176.117 -0.440 0.000 1.156 106 I CA 1.975 62.909 61.300 -0.610 0.000 1.433 106 I CB -0.302 36.902 38.000 -1.327 0.000 1.082 106 I HN 0.494 nan 8.210 nan 0.000 0.432 107 R N 0.232 120.534 120.500 -0.331 0.000 2.293 107 R HA -0.050 4.292 4.340 0.004 0.000 0.219 107 R C 2.262 178.572 176.300 0.018 0.000 1.091 107 R CA 0.804 56.892 56.100 -0.019 0.000 1.004 107 R CB -0.503 29.811 30.300 0.024 0.000 0.865 107 R HN 0.458 nan 8.270 nan 0.000 0.469 108 A N 0.842 123.591 122.820 -0.119 0.000 1.948 108 A HA -0.156 4.167 4.320 0.004 0.000 0.220 108 A C 0.405 177.847 177.584 -0.237 0.000 1.177 108 A CA 0.825 52.686 52.037 -0.293 0.000 0.636 108 A CB -0.292 18.298 19.000 -0.684 0.000 0.815 108 A HN 0.313 nan 8.150 nan 0.000 0.449 109 W N 0.015 121.323 121.300 0.012 0.000 2.358 109 W HA 0.375 5.037 4.660 0.004 0.000 0.307 109 W C 0.752 177.360 176.519 0.148 0.000 1.203 109 W CA -0.758 56.644 57.345 0.094 0.000 1.279 109 W CB 1.010 30.541 29.460 0.118 0.000 1.264 109 W HN 0.001 nan 8.180 nan 0.000 0.474 110 V N 3.881 123.966 119.914 0.285 0.000 2.407 110 V HA -0.323 3.800 4.120 0.004 0.000 0.248 110 V C 2.324 178.537 176.094 0.198 0.000 1.055 110 V CA 2.479 64.900 62.300 0.202 0.000 1.049 110 V CB -0.998 30.899 31.823 0.124 0.000 0.662 110 V HN 0.737 nan 8.190 nan 0.000 0.455 111 A N -0.850 122.115 122.820 0.242 0.000 1.940 111 A HA -0.302 4.021 4.320 0.004 0.000 0.219 111 A C 1.946 179.607 177.584 0.129 0.000 1.176 111 A CA 2.054 54.190 52.037 0.165 0.000 0.631 111 A CB -0.901 18.235 19.000 0.227 0.000 0.814 111 A HN 0.758 nan 8.150 nan 0.000 0.446 112 W N 0.567 121.920 121.300 0.088 0.000 2.358 112 W HA -0.183 4.479 4.660 0.004 0.000 0.303 112 W C 2.314 178.822 176.519 -0.019 0.000 1.208 112 W CA 1.996 59.353 57.345 0.020 0.000 1.274 112 W CB -0.158 29.326 29.460 0.039 0.000 1.138 112 W HN 0.257 nan 8.180 nan 0.000 0.515 113 R N 0.178 120.766 120.500 0.148 0.000 2.083 113 R HA -0.196 4.146 4.340 0.004 0.000 0.237 113 R C 1.972 178.139 176.300 -0.222 0.000 1.137 113 R CA 2.026 58.094 56.100 -0.054 0.000 0.951 113 R CB -0.736 29.633 30.300 0.115 0.000 0.851 113 R HN 0.200 nan 8.270 nan 0.000 0.434 114 N N 0.106 118.707 118.700 -0.165 0.000 2.188 114 N HA -0.108 4.634 4.740 0.004 0.000 0.184 114 N C 1.139 176.436 175.510 -0.355 0.000 1.018 114 N CA 1.160 54.080 53.050 -0.216 0.000 0.858 114 N CB 0.063 38.451 38.487 -0.165 0.000 0.989 114 N HN 0.241 nan 8.380 nan 0.000 0.426 115 R N -1.161 119.059 120.500 -0.467 0.000 2.487 115 R HA 0.365 4.708 4.340 0.004 0.000 0.272 115 R C 0.883 176.886 176.300 -0.495 0.000 0.928 115 R CA 0.080 55.803 56.100 -0.630 0.000 1.077 115 R CB -0.234 29.313 30.300 -1.256 0.000 1.265 115 R HN 0.215 nan 8.270 nan 0.000 0.537 116 c N 0.260 118.481 118.600 -0.633 0.000 2.878 116 c HA 0.183 4.756 4.570 0.004 0.000 0.490 116 c C 1.202 174.760 174.090 -0.888 0.000 1.339 116 c CA -0.316 55.592 56.329 -0.701 0.000 2.353 116 c CB 0.119 42.089 42.510 -0.900 0.000 3.174 116 c HN 0.429 nan 8.230 nan 0.000 0.569 117 Q N 2.243 121.212 119.800 -1.385 0.000 2.286 117 Q HA 0.024 4.367 4.340 0.004 0.000 0.290 117 Q C 0.056 175.791 176.000 -0.442 0.000 1.049 117 Q CA 0.960 56.114 55.803 -1.082 0.000 0.923 117 Q CB -0.190 27.995 28.738 -0.921 0.000 1.183 117 Q HN 0.660 nan 8.270 nan 0.000 0.383 118 N N 1.631 120.192 118.700 -0.232 0.000 2.714 118 N HA -0.227 4.515 4.740 0.004 0.000 0.250 118 N C -1.043 174.400 175.510 -0.112 0.000 1.117 118 N CA 0.438 53.416 53.050 -0.119 0.000 0.719 118 N CB -0.353 38.074 38.487 -0.100 0.000 1.081 118 N HN 0.540 nan 8.380 nan 0.000 0.557 119 R N 0.647 121.072 120.500 -0.126 0.000 2.787 119 R HA 0.264 4.606 4.340 0.004 0.000 0.271 119 R C -0.477 175.818 176.300 -0.007 0.000 0.993 119 R CA -0.718 55.337 56.100 -0.074 0.000 0.993 119 R CB 0.745 30.988 30.300 -0.095 0.000 1.155 119 R HN 0.008 nan 8.270 nan 0.000 0.486 120 D N 2.014 122.424 120.400 0.017 0.000 2.374 120 D HA 0.061 4.704 4.640 0.004 0.000 0.240 120 D C 0.781 177.137 176.300 0.093 0.000 1.229 120 D CA -0.197 53.827 54.000 0.041 0.000 0.895 120 D CB 0.743 41.555 40.800 0.019 0.000 1.046 120 D HN 0.344 nan 8.370 nan 0.000 0.498 121 V N 1.920 121.925 119.914 0.150 0.000 3.444 121 V HA 0.234 4.357 4.120 0.004 0.000 0.308 121 V C 1.844 178.102 176.094 0.274 0.000 1.371 121 V CA -0.159 62.333 62.300 0.319 0.000 1.141 121 V CB -0.414 31.631 31.823 0.369 0.000 1.037 121 V HN 0.288 nan 8.190 nan 0.000 0.433 122 R N 1.846 122.425 120.500 0.132 0.000 2.127 122 R HA -0.207 4.135 4.340 0.004 0.000 0.238 122 R C 2.375 178.712 176.300 0.061 0.000 1.134 122 R CA 2.096 58.254 56.100 0.096 0.000 0.975 122 R CB -0.370 29.963 30.300 0.054 0.000 0.865 122 R HN 0.885 nan 8.270 nan 0.000 0.447 123 Q N -0.403 119.384 119.800 -0.023 0.000 2.234 123 Q HA -0.201 4.141 4.340 0.004 0.000 0.206 123 Q C 1.096 177.018 176.000 -0.130 0.000 0.980 123 Q CA 1.558 57.288 55.803 -0.121 0.000 0.869 123 Q CB -0.427 28.172 28.738 -0.232 0.000 0.912 123 Q HN 0.411 nan 8.270 nan 0.000 0.436 124 Y N 1.176 121.524 120.300 0.081 0.000 2.293 124 Y HA -0.099 4.453 4.550 0.003 0.000 0.291 124 Y C 2.265 178.200 175.900 0.058 0.000 1.137 124 Y CA 1.259 59.413 58.100 0.091 0.000 1.202 124 Y CB 0.209 38.746 38.460 0.128 0.000 0.990 124 Y HN 0.244 nan 8.280 nan 0.000 0.537 125 V N -3.466 116.553 119.914 0.176 0.000 3.578 125 V HA 0.193 4.316 4.120 0.004 0.000 0.290 125 V C 0.320 176.452 176.094 0.063 0.000 1.376 125 V CA -0.326 62.039 62.300 0.108 0.000 1.083 125 V CB -0.205 31.683 31.823 0.108 0.000 0.911 125 V HN -0.035 nan 8.190 nan 0.000 0.433 126 Q N 1.982 121.811 119.800 0.048 0.000 2.300 126 Q HA 0.389 4.731 4.340 0.004 0.000 0.280 126 Q C 1.430 177.442 176.000 0.020 0.000 1.033 126 Q CA 1.309 57.129 55.803 0.027 0.000 0.903 126 Q CB 0.477 29.222 28.738 0.011 0.000 1.195 126 Q HN 0.973 nan 8.270 nan 0.000 0.386 127 G N 1.795 110.606 108.800 0.018 0.000 2.184 127 G HA2 -0.324 3.639 3.960 0.004 0.000 0.264 127 G HA3 -0.324 3.639 3.960 0.004 0.000 0.264 127 G C 0.742 175.651 174.900 0.015 0.000 0.975 127 G CA 0.246 45.355 45.100 0.014 0.000 0.642 127 G HN 0.661 nan 8.290 nan 0.000 0.536 128 c N 0.464 119.075 118.600 0.019 0.000 2.673 128 c HA 0.551 5.123 4.570 0.004 0.000 0.264 128 c C 2.308 176.406 174.090 0.014 0.000 1.304 128 c CA 0.577 56.915 56.329 0.015 0.000 1.727 128 c CB -0.848 41.671 42.510 0.015 0.000 1.932 128 c HN 2.087 nan 8.230 nan 0.000 0.563 129 G N 1.322 110.132 108.800 0.017 0.000 2.160 129 G HA2 -0.154 3.809 3.960 0.004 0.000 0.244 129 G HA3 -0.154 3.809 3.960 0.004 0.000 0.244 129 G C 0.019 174.930 174.900 0.017 0.000 1.022 129 G CA 0.567 45.676 45.100 0.015 0.000 0.741 129 G HN 0.902 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 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.316 62.300 0.027 0.000 1.235 130 V CB 0.000 31.841 31.823 0.030 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556