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 2bqm_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAANAAHLS cSALLQDNIA DAVAAAKRVV 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 0.000 176.586 176.600 -0.024 0.000 0.988 1 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 1 K CB 0.000 32.374 32.500 -0.209 0.000 1.064 2 V N 5.220 125.109 119.914 -0.042 0.000 2.294 2 V HA 0.387 4.510 4.120 0.005 0.000 0.272 2 V C -0.275 175.843 176.094 0.040 0.000 1.027 2 V CA -0.568 61.764 62.300 0.054 0.000 0.823 2 V CB 0.051 31.899 31.823 0.042 0.000 1.030 2 V HN 0.572 nan 8.190 nan 0.000 0.457 3 F N 2.643 122.598 119.950 0.009 0.000 2.496 3 F HA 0.201 4.730 4.527 0.004 0.000 0.344 3 F C 1.285 177.057 175.800 -0.047 0.000 1.155 3 F CA 0.200 58.172 58.000 -0.047 0.000 1.302 3 F CB 0.553 39.478 39.000 -0.124 0.000 1.159 3 F HN 0.457 nan 8.300 nan 0.000 0.595 4 E N 1.995 122.267 120.200 0.119 0.000 2.283 4 E HA 0.181 4.534 4.350 0.005 0.000 0.271 4 E C 0.921 177.480 176.600 -0.067 0.000 1.031 4 E CA -0.673 55.754 56.400 0.045 0.000 0.868 4 E CB 1.292 31.004 29.700 0.020 0.000 1.094 4 E HN 0.568 nan 8.360 nan 0.000 0.401 5 R N 1.408 121.841 120.500 -0.111 0.000 2.122 5 R HA -0.232 4.110 4.340 0.005 0.000 0.236 5 R C 1.895 178.089 176.300 -0.178 0.000 1.129 5 R CA 2.505 58.455 56.100 -0.250 0.000 0.925 5 R CB -0.504 29.780 30.300 -0.025 0.000 0.850 5 R HN 0.670 nan 8.270 nan 0.000 0.431 6 c N 0.520 119.080 118.600 -0.066 0.000 2.422 6 c HA -0.047 4.526 4.570 0.005 0.000 0.279 6 c C 2.578 176.650 174.090 -0.029 0.000 1.305 6 c CA 0.830 57.137 56.329 -0.037 0.000 1.757 6 c CB -0.932 41.572 42.510 -0.010 0.000 1.962 6 c HN 0.673 nan 8.230 nan 0.000 0.499 7 E N 0.728 120.927 120.200 -0.001 0.000 2.085 7 E HA -0.255 4.098 4.350 0.005 0.000 0.194 7 E C 2.049 178.694 176.600 0.075 0.000 0.994 7 E CA 1.246 57.683 56.400 0.062 0.000 0.801 7 E CB -0.201 29.562 29.700 0.106 0.000 0.743 7 E HN 0.534 nan 8.360 nan 0.000 0.453 8 L N 0.891 122.099 121.223 -0.025 0.000 2.056 8 L HA -0.037 4.306 4.340 0.005 0.000 0.207 8 L C 2.332 179.067 176.870 -0.226 0.000 1.078 8 L CA 2.095 56.754 54.840 -0.301 0.000 0.749 8 L CB -0.768 40.934 42.059 -0.594 0.000 0.901 8 L HN 0.183 nan 8.230 nan 0.000 0.433 9 A N -0.090 122.638 122.820 -0.154 0.000 1.873 9 A HA -0.273 4.050 4.320 0.005 0.000 0.218 9 A C 2.435 179.986 177.584 -0.054 0.000 1.193 9 A CA 2.180 54.169 52.037 -0.080 0.000 0.629 9 A CB -0.644 18.334 19.000 -0.035 0.000 0.826 9 A HN 0.524 nan 8.150 nan 0.000 0.447 10 R N -1.202 119.276 120.500 -0.037 0.000 2.096 10 R HA -0.085 4.258 4.340 0.005 0.000 0.235 10 R C 2.309 178.591 176.300 -0.030 0.000 1.127 10 R CA 1.752 57.841 56.100 -0.020 0.000 0.968 10 R CB -0.762 29.536 30.300 -0.003 0.000 0.861 10 R HN 0.569 nan 8.270 nan 0.000 0.440 11 T N 1.732 116.261 114.554 -0.040 0.000 2.708 11 T HA -0.082 4.271 4.350 0.005 0.000 0.266 11 T C 1.905 176.547 174.700 -0.095 0.000 1.037 11 T CA 1.008 63.079 62.100 -0.047 0.000 1.146 11 T CB -0.145 68.703 68.868 -0.033 0.000 0.865 11 T HN 0.131 nan 8.240 nan 0.000 0.435 12 L N 0.550 121.691 121.223 -0.136 0.000 2.083 12 L HA -0.115 4.228 4.340 0.005 0.000 0.209 12 L C 2.678 179.476 176.870 -0.120 0.000 1.083 12 L CA 1.371 56.117 54.840 -0.155 0.000 0.752 12 L CB -0.453 41.514 42.059 -0.154 0.000 0.899 12 L HN 0.238 nan 8.230 nan 0.000 0.433 13 K N 0.436 120.795 120.400 -0.067 0.000 2.026 13 K HA -0.221 4.102 4.320 0.005 0.000 0.208 13 K C 2.313 178.889 176.600 -0.039 0.000 1.048 13 K CA 1.297 57.563 56.287 -0.036 0.000 0.929 13 K CB -0.037 32.456 32.500 -0.011 0.000 0.713 13 K HN 0.033 nan 8.250 nan 0.000 0.439 14 R N 0.353 120.830 120.500 -0.040 0.000 2.120 14 R HA -0.047 4.296 4.340 0.005 0.000 0.234 14 R C 1.638 177.909 176.300 -0.048 0.000 1.123 14 R CA 1.191 57.272 56.100 -0.033 0.000 0.975 14 R CB -0.090 30.196 30.300 -0.023 0.000 0.866 14 R HN 0.230 nan 8.270 nan 0.000 0.446 15 L N -0.249 120.926 121.223 -0.079 0.000 2.627 15 L HA 0.197 4.539 4.340 0.005 0.000 0.233 15 L C 0.916 177.705 176.870 -0.134 0.000 1.144 15 L CA 0.422 55.197 54.840 -0.108 0.000 0.892 15 L CB 0.265 42.241 42.059 -0.138 0.000 1.039 15 L HN 0.517 nan 8.230 nan 0.000 0.442 16 G N -0.335 108.409 108.800 -0.093 0.000 2.160 16 G HA2 -0.284 3.679 3.960 0.005 0.000 0.244 16 G HA3 -0.284 3.679 3.960 0.005 0.000 0.244 16 G C 0.781 175.632 174.900 -0.081 0.000 1.022 16 G CA 0.217 45.281 45.100 -0.060 0.000 0.741 16 G HN 0.167 nan 8.290 nan 0.000 0.508 17 M N 0.004 119.510 119.600 -0.158 0.000 2.514 17 M HA 0.127 4.610 4.480 0.005 0.000 0.258 17 M C 0.882 177.233 176.300 0.085 0.000 1.119 17 M CA 0.270 55.431 55.300 -0.233 0.000 1.111 17 M CB -0.450 31.780 32.600 -0.616 0.000 1.390 17 M HN 0.257 nan 8.290 nan 0.000 0.475 18 D N 1.200 121.655 120.400 0.092 0.000 2.349 18 D HA 0.311 4.954 4.640 0.005 0.000 0.266 18 D C 1.130 177.531 176.300 0.168 0.000 1.293 18 D CA 1.168 55.261 54.000 0.154 0.000 0.926 18 D CB 0.094 40.950 40.800 0.094 0.000 1.090 18 D HN 0.567 nan 8.370 nan 0.000 0.502 19 G N 3.582 112.509 108.800 0.211 0.000 2.141 19 G HA2 -0.322 3.641 3.960 0.005 0.000 0.242 19 G HA3 -0.322 3.641 3.960 0.005 0.000 0.242 19 G C 0.198 175.195 174.900 0.163 0.000 0.982 19 G CA 0.050 45.237 45.100 0.144 0.000 0.662 19 G HN 0.577 nan 8.290 nan 0.000 0.527 20 Y N 2.391 122.795 120.300 0.173 0.000 2.569 20 Y HA 0.384 4.937 4.550 0.005 0.000 0.332 20 Y C 1.503 177.478 175.900 0.125 0.000 1.120 20 Y CA 0.261 58.450 58.100 0.149 0.000 1.416 20 Y CB 0.365 38.931 38.460 0.177 0.000 1.210 20 Y HN 0.342 nan 8.280 nan 0.000 0.528 21 R N 4.105 124.342 120.500 -0.438 0.000 3.516 21 R HA -0.212 4.131 4.340 0.005 0.000 0.271 21 R C 1.015 177.229 176.300 -0.144 0.000 1.098 21 R CA 0.965 56.882 56.100 -0.305 0.000 0.732 21 R CB -2.225 27.898 30.300 -0.295 0.000 1.152 21 R HN 1.410 nan 8.270 nan 0.000 0.455 22 G N -0.585 108.160 108.800 -0.091 0.000 2.162 22 G HA2 -0.330 3.633 3.960 0.005 0.000 0.260 22 G HA3 -0.330 3.633 3.960 0.005 0.000 0.260 22 G C 0.267 175.122 174.900 -0.076 0.000 0.976 22 G CA 0.391 45.451 45.100 -0.066 0.000 0.655 22 G HN 0.432 nan 8.290 nan 0.000 0.533 23 I N 2.487 123.013 120.570 -0.073 0.000 2.304 23 I HA 0.393 4.566 4.170 0.005 0.000 0.291 23 I C 1.164 177.265 176.117 -0.027 0.000 1.018 23 I CA -0.242 60.940 61.300 -0.198 0.000 1.260 23 I CB 1.451 39.123 38.000 -0.545 0.000 1.390 23 I HN 0.313 nan 8.210 nan 0.000 0.475 24 S N 5.568 121.253 115.700 -0.025 0.000 2.584 24 S HA 0.101 4.574 4.470 0.005 0.000 0.270 24 S C 0.985 175.691 174.600 0.178 0.000 1.346 24 S CA -0.650 57.602 58.200 0.086 0.000 1.018 24 S CB 1.215 64.460 63.200 0.074 0.000 0.899 24 S HN 0.610 nan 8.310 nan 0.000 0.542 25 L N 2.413 123.771 121.223 0.225 0.000 2.042 25 L HA 0.004 4.347 4.340 0.005 0.000 0.210 25 L C 2.672 179.679 176.870 0.228 0.000 1.076 25 L CA 2.469 57.469 54.840 0.266 0.000 0.749 25 L CB -1.639 40.515 42.059 0.158 0.000 0.893 25 L HN 0.968 nan 8.230 nan 0.000 0.432 26 A N -0.674 122.253 122.820 0.178 0.000 1.986 26 A HA -0.249 4.074 4.320 0.005 0.000 0.220 26 A C 2.152 179.835 177.584 0.165 0.000 1.171 26 A CA 2.009 54.165 52.037 0.197 0.000 0.640 26 A CB -0.772 18.349 19.000 0.203 0.000 0.811 26 A HN 0.652 nan 8.150 nan 0.000 0.451 27 N N -1.297 117.477 118.700 0.122 0.000 2.171 27 N HA -0.145 4.598 4.740 0.005 0.000 0.184 27 N C 1.611 177.132 175.510 0.018 0.000 1.021 27 N CA 1.292 54.400 53.050 0.097 0.000 0.854 27 N CB -0.349 38.135 38.487 -0.005 0.000 0.994 27 N HN 0.776 nan 8.380 nan 0.000 0.426 28 W N 1.128 122.415 121.300 -0.021 0.000 2.363 28 W HA 0.026 4.688 4.660 0.004 0.000 0.296 28 W C 2.356 178.880 176.519 0.008 0.000 1.212 28 W CA 0.175 57.477 57.345 -0.071 0.000 1.260 28 W CB -0.082 29.328 29.460 -0.084 0.000 1.131 28 W HN 0.008 nan 8.180 nan 0.000 0.530 29 M N -1.007 118.728 119.600 0.225 0.000 2.175 29 M HA -0.168 4.315 4.480 0.005 0.000 0.264 29 M C 2.183 178.432 176.300 -0.085 0.000 1.063 29 M CA 1.114 56.489 55.300 0.124 0.000 1.119 29 M CB -1.842 30.841 32.600 0.137 0.000 1.377 29 M HN 0.183 nan 8.290 nan 0.000 0.415 30 c N 0.645 119.046 118.600 -0.330 0.000 2.429 30 c HA -0.145 4.428 4.570 0.005 0.000 0.277 30 c C 2.800 176.845 174.090 -0.075 0.000 1.262 30 c CA 0.769 56.722 56.329 -0.626 0.000 1.733 30 c CB -1.218 41.053 42.510 -0.398 0.000 2.010 30 c HN 0.518 nan 8.230 nan 0.000 0.483 31 L N 2.135 123.401 121.223 0.072 0.000 1.994 31 L HA 0.047 4.390 4.340 0.005 0.000 0.208 31 L C 2.675 179.581 176.870 0.061 0.000 1.071 31 L CA 2.728 57.620 54.840 0.086 0.000 0.745 31 L CB -1.040 40.966 42.059 -0.089 0.000 0.892 31 L HN 0.339 nan 8.230 nan 0.000 0.431 32 A N -0.466 122.429 122.820 0.125 0.000 1.940 32 A HA -0.279 4.044 4.320 0.005 0.000 0.219 32 A C 2.331 179.839 177.584 -0.128 0.000 1.176 32 A CA 2.073 54.143 52.037 0.054 0.000 0.631 32 A CB -0.686 18.377 19.000 0.103 0.000 0.814 32 A HN 0.511 nan 8.150 nan 0.000 0.446 33 K N -0.795 119.435 120.400 -0.283 0.000 2.032 33 K HA -0.180 4.143 4.320 0.005 0.000 0.209 33 K C 1.574 177.721 176.600 -0.755 0.000 1.048 33 K CA 2.031 57.795 56.287 -0.870 0.000 0.927 33 K CB -0.613 31.403 32.500 -0.806 0.000 0.712 33 K HN 0.640 nan 8.250 nan 0.000 0.441 34 W N 0.975 122.181 121.300 -0.157 0.000 2.518 34 W HA 0.068 4.729 4.660 0.002 0.000 0.273 34 W C 2.087 178.575 176.519 -0.051 0.000 1.247 34 W CA 0.188 57.481 57.345 -0.086 0.000 1.288 34 W CB 0.207 29.635 29.460 -0.053 0.000 1.107 34 W HN 0.093 nan 8.180 nan 0.000 0.586 35 E N -0.206 120.055 120.200 0.102 0.000 2.076 35 E HA -0.111 4.242 4.350 0.005 0.000 0.190 35 E C 1.985 178.611 176.600 0.043 0.000 0.979 35 E CA 1.843 58.304 56.400 0.101 0.000 0.807 35 E CB -0.437 29.318 29.700 0.091 0.000 0.761 35 E HN 0.324 nan 8.360 nan 0.000 0.454 36 S N -2.411 113.262 115.700 -0.045 0.000 2.728 36 S HA 0.320 4.793 4.470 0.005 0.000 0.257 36 S C 1.303 175.829 174.600 -0.123 0.000 1.060 36 S CA 0.478 58.646 58.200 -0.053 0.000 1.126 36 S CB 1.072 64.250 63.200 -0.036 0.000 1.099 36 S HN 0.241 nan 8.310 nan 0.000 0.617 37 G N 1.361 109.991 108.800 -0.283 0.000 2.198 37 G HA2 -0.281 3.682 3.960 0.005 0.000 0.257 37 G HA3 -0.281 3.682 3.960 0.005 0.000 0.257 37 G C 0.223 174.950 174.900 -0.288 0.000 1.042 37 G CA 0.015 44.862 45.100 -0.421 0.000 0.791 37 G HN 0.901 nan 8.290 nan 0.000 0.502 38 Y N -2.973 117.268 120.300 -0.097 0.000 4.272 38 Y HA -0.189 4.365 4.550 0.006 0.000 0.232 38 Y C 0.780 176.696 175.900 0.027 0.000 1.149 38 Y CA 0.409 58.469 58.100 -0.066 0.000 1.961 38 Y CB -2.240 36.215 38.460 -0.008 0.000 1.611 38 Y HN 0.687 nan 8.280 nan 0.000 0.682 39 N N 0.762 119.521 118.700 0.099 0.000 2.444 39 N HA 0.297 5.040 4.740 0.005 0.000 0.262 39 N C 1.001 176.551 175.510 0.067 0.000 0.974 39 N CA 0.351 53.453 53.050 0.088 0.000 0.933 39 N CB 1.215 39.726 38.487 0.040 0.000 1.137 39 N HN 0.235 nan 8.380 nan 0.000 0.498 40 T N 1.050 115.665 114.554 0.102 0.000 3.035 40 T HA -0.115 4.238 4.350 0.005 0.000 0.268 40 T C 1.253 175.998 174.700 0.076 0.000 1.109 40 T CA 0.868 63.017 62.100 0.082 0.000 1.119 40 T CB -0.096 68.847 68.868 0.124 0.000 0.900 40 T HN 0.692 nan 8.240 nan 0.000 0.503 41 R N 1.162 121.703 120.500 0.068 0.000 2.359 41 R HA 0.647 4.990 4.340 0.005 0.000 0.231 41 R C 0.809 177.152 176.300 0.070 0.000 0.913 41 R CA -0.057 56.086 56.100 0.073 0.000 1.075 41 R CB -0.166 30.166 30.300 0.054 0.000 1.087 41 R HN 0.290 nan 8.270 nan 0.000 0.515 42 A N 1.719 124.575 122.820 0.059 0.000 2.520 42 A HA 0.297 4.620 4.320 0.005 0.000 0.245 42 A C 0.179 177.789 177.584 0.044 0.000 1.072 42 A CA 0.431 52.495 52.037 0.045 0.000 0.761 42 A CB 0.119 19.140 19.000 0.035 0.000 1.004 42 A HN 0.516 nan 8.150 nan 0.000 0.499 43 T N 0.102 114.661 114.554 0.008 0.000 2.912 43 T HA 0.638 4.991 4.350 0.005 0.000 0.299 43 T C -0.893 173.776 174.700 -0.051 0.000 1.052 43 T CA -0.862 61.194 62.100 -0.074 0.000 0.996 43 T CB 1.504 70.306 68.868 -0.109 0.000 1.070 43 T HN 0.595 nan 8.240 nan 0.000 0.465 44 N N 0.826 119.480 118.700 -0.077 0.000 2.430 44 N HA 0.420 5.163 4.740 0.005 0.000 0.290 44 N C -2.018 173.508 175.510 0.026 0.000 1.063 44 N CA -0.645 52.405 53.050 0.001 0.000 0.883 44 N CB 1.371 39.875 38.487 0.028 0.000 1.465 44 N HN 0.738 nan 8.380 nan 0.000 0.493 45 Y N 2.967 123.229 120.300 -0.064 0.000 2.316 45 Y HA 0.416 4.968 4.550 0.003 0.000 0.331 45 Y C -0.485 175.405 175.900 -0.016 0.000 1.083 45 Y CA -0.519 57.552 58.100 -0.049 0.000 1.206 45 Y CB 0.653 39.091 38.460 -0.035 0.000 1.195 45 Y HN 0.472 nan 8.280 nan 0.000 0.497 46 N N 6.007 124.351 118.700 -0.594 0.000 2.589 46 N HA 0.239 4.982 4.740 0.005 0.000 0.232 46 N C 0.482 175.504 175.510 -0.814 0.000 1.015 46 N CA 0.301 53.065 53.050 -0.476 0.000 0.931 46 N CB 1.681 40.021 38.487 -0.245 0.000 1.150 46 N HN 0.885 nan 8.380 nan 0.000 0.512 47 A N 2.307 124.748 122.820 -0.632 0.000 1.940 47 A HA -0.124 4.198 4.320 0.005 0.000 0.219 47 A C 2.096 179.550 177.584 -0.216 0.000 1.176 47 A CA 2.068 53.869 52.037 -0.393 0.000 0.631 47 A CB -0.723 18.239 19.000 -0.064 0.000 0.814 47 A HN 0.616 nan 8.150 nan 0.000 0.446 48 G N 0.207 108.906 108.800 -0.169 0.000 2.422 48 G HA2 -0.209 3.754 3.960 0.005 0.000 0.218 48 G HA3 -0.209 3.754 3.960 0.005 0.000 0.218 48 G C 1.039 175.884 174.900 -0.091 0.000 1.146 48 G CA 1.527 46.570 45.100 -0.095 0.000 0.769 48 G HN 0.724 nan 8.290 nan 0.000 0.547 49 D N -1.922 118.399 120.400 -0.131 0.000 2.500 49 D HA 0.063 4.705 4.640 0.005 0.000 0.217 49 D C 1.064 177.302 176.300 -0.104 0.000 1.159 49 D CA -0.512 53.430 54.000 -0.096 0.000 0.828 49 D CB -0.229 40.527 40.800 -0.074 0.000 1.039 49 D HN 0.270 nan 8.370 nan 0.000 0.512 50 R N -0.160 120.234 120.500 -0.177 0.000 3.776 50 R HA -0.134 4.209 4.340 0.005 0.000 0.312 50 R C -0.239 176.066 176.300 0.008 0.000 1.181 50 R CA 0.954 57.013 56.100 -0.069 0.000 0.836 50 R CB -2.854 27.489 30.300 0.072 0.000 1.324 50 R HN 0.501 nan 8.270 nan 0.000 0.501 51 S N -1.258 114.378 115.700 -0.106 0.000 2.704 51 S HA 0.772 5.244 4.470 0.005 0.000 0.305 51 S C 0.070 174.684 174.600 0.023 0.000 1.107 51 S CA -0.606 57.593 58.200 -0.002 0.000 0.993 51 S CB 2.827 66.002 63.200 -0.042 0.000 1.110 51 S HN 0.094 nan 8.310 nan 0.000 0.534 52 T N 1.445 116.056 114.554 0.096 0.000 2.893 52 T HA 0.501 4.854 4.350 0.005 0.000 0.293 52 T C -1.742 172.916 174.700 -0.071 0.000 1.027 52 T CA -0.734 61.352 62.100 -0.023 0.000 0.988 52 T CB 1.421 70.194 68.868 -0.157 0.000 1.043 52 T HN 0.633 nan 8.240 nan 0.000 0.461 53 D N 1.646 121.975 120.400 -0.119 0.000 2.193 53 D HA 0.380 5.023 4.640 0.005 0.000 0.244 53 D C -0.912 175.317 176.300 -0.117 0.000 1.064 53 D CA -0.061 53.964 54.000 0.042 0.000 0.845 53 D CB 1.231 42.108 40.800 0.129 0.000 1.148 53 D HN 0.423 nan 8.370 nan 0.000 0.464 54 Y N 0.364 120.774 120.300 0.183 0.000 2.393 54 Y HA 0.493 5.046 4.550 0.006 0.000 0.341 54 Y C 1.215 177.204 175.900 0.148 0.000 0.988 54 Y CA -0.324 57.866 58.100 0.150 0.000 1.078 54 Y CB 2.046 40.588 38.460 0.137 0.000 1.203 54 Y HN 0.651 nan 8.280 nan 0.000 0.453 55 G N 2.009 110.960 108.800 0.251 0.000 2.693 55 G HA2 -0.309 3.654 3.960 0.005 0.000 0.226 55 G HA3 -0.309 3.654 3.960 0.005 0.000 0.226 55 G C 0.697 175.633 174.900 0.060 0.000 1.354 55 G CA 0.000 45.190 45.100 0.150 0.000 0.873 55 G HN 0.849 nan 8.290 nan 0.000 0.562 56 I N -0.960 119.566 120.570 -0.074 0.000 2.264 56 I HA -0.044 4.129 4.170 0.005 0.000 0.248 56 I C 1.988 177.891 176.117 -0.357 0.000 1.111 56 I CA 1.919 63.049 61.300 -0.284 0.000 1.382 56 I CB -0.138 37.560 38.000 -0.503 0.000 1.060 56 I HN 0.373 nan 8.210 nan 0.000 0.418 57 F N 0.630 120.625 119.950 0.076 0.000 2.664 57 F HA 0.227 4.757 4.527 0.005 0.000 0.303 57 F C 0.647 176.603 175.800 0.260 0.000 1.092 57 F CA -0.494 57.546 58.000 0.067 0.000 1.305 57 F CB -0.241 38.807 39.000 0.081 0.000 1.054 57 F HN -0.014 nan 8.300 nan 0.000 0.565 58 Q N 1.162 121.181 119.800 0.365 0.000 2.447 58 Q HA -0.210 4.133 4.340 0.005 0.000 0.348 58 Q C -0.262 176.048 176.000 0.518 0.000 1.421 58 Q CA 0.615 56.645 55.803 0.379 0.000 0.978 58 Q CB -1.697 27.233 28.738 0.321 0.000 1.191 58 Q HN 0.471 nan 8.270 nan 0.000 0.371 59 I N 1.218 122.082 120.570 0.491 0.000 2.441 59 I HA 0.089 4.261 4.170 0.005 0.000 0.287 59 I C 1.245 177.644 176.117 0.471 0.000 1.049 59 I CA -0.109 61.467 61.300 0.460 0.000 1.381 59 I CB 0.668 38.907 38.000 0.398 0.000 1.409 59 I HN 0.178 nan 8.210 nan 0.000 0.523 60 N N 3.966 122.967 118.700 0.501 0.000 2.488 60 N HA -0.002 4.741 4.740 0.005 0.000 0.274 60 N C 1.061 176.782 175.510 0.351 0.000 1.111 60 N CA -0.041 53.260 53.050 0.418 0.000 0.974 60 N CB 1.289 40.007 38.487 0.385 0.000 1.089 60 N HN 0.713 nan 8.380 nan 0.000 0.465 61 S N 3.478 119.345 115.700 0.278 0.000 2.474 61 S HA -0.120 4.352 4.470 0.005 0.000 0.235 61 S C 1.704 176.274 174.600 -0.050 0.000 0.997 61 S CA 0.506 58.809 58.200 0.171 0.000 0.949 61 S CB -0.021 63.343 63.200 0.274 0.000 0.766 61 S HN 0.708 nan 8.310 nan 0.000 0.517 62 R N -0.232 120.139 120.500 -0.214 0.000 2.148 62 R HA 0.008 4.351 4.340 0.005 0.000 0.223 62 R C 0.978 176.802 176.300 -0.793 0.000 1.088 62 R CA 1.344 57.103 56.100 -0.569 0.000 0.985 62 R CB -0.057 29.711 30.300 -0.887 0.000 0.880 62 R HN 0.628 nan 8.270 nan 0.000 0.451 63 Y N -3.577 116.486 120.300 -0.396 0.000 2.572 63 Y HA 0.175 4.728 4.550 0.004 0.000 0.274 63 Y C 1.089 176.464 175.900 -0.875 0.000 1.135 63 Y CA -0.564 57.049 58.100 -0.812 0.000 1.230 63 Y CB -0.050 37.575 38.460 -1.391 0.000 1.293 63 Y HN 0.001 nan 8.280 nan 0.000 0.501 64 W N 0.106 121.480 121.300 0.123 0.000 2.808 64 W HA 0.336 4.999 4.660 0.004 0.000 0.266 64 W C 0.466 176.995 176.519 0.017 0.000 1.247 64 W CA -0.104 57.278 57.345 0.062 0.000 1.440 64 W CB 0.281 29.791 29.460 0.084 0.000 1.040 64 W HN 0.013 nan 8.180 nan 0.000 0.606 65 c N -0.347 118.355 118.600 0.170 0.000 3.171 65 c HA 0.690 5.263 4.570 0.005 0.000 0.308 65 c C -0.665 173.417 174.090 -0.013 0.000 1.334 65 c CA -1.339 55.029 56.329 0.065 0.000 1.473 65 c CB 1.032 43.572 42.510 0.051 0.000 1.866 65 c HN 0.174 nan 8.230 nan 0.000 0.465 66 N N 0.778 119.449 118.700 -0.047 0.000 2.408 66 N HA 0.512 5.255 4.740 0.005 0.000 0.280 66 N C -0.028 175.440 175.510 -0.071 0.000 1.002 66 N CA -0.091 52.927 53.050 -0.054 0.000 0.907 66 N CB 1.196 39.654 38.487 -0.047 0.000 1.161 66 N HN 0.873 nan 8.380 nan 0.000 0.488 67 D N 2.112 122.489 120.400 -0.039 0.000 2.503 67 D HA 0.210 4.852 4.640 0.005 0.000 0.218 67 D C 1.176 177.483 176.300 0.013 0.000 1.183 67 D CA 0.298 54.285 54.000 -0.023 0.000 0.827 67 D CB -0.273 40.551 40.800 0.039 0.000 1.034 67 D HN 0.707 nan 8.370 nan 0.000 0.510 68 G N 2.283 111.085 108.800 0.002 0.000 2.507 68 G HA2 -0.465 3.498 3.960 0.005 0.000 0.240 68 G HA3 -0.465 3.498 3.960 0.005 0.000 0.240 68 G C 1.092 176.001 174.900 0.014 0.000 1.119 68 G CA 0.811 45.913 45.100 0.004 0.000 0.664 68 G HN 0.621 nan 8.290 nan 0.000 0.516 69 K N 0.450 120.871 120.400 0.035 0.000 2.404 69 K HA 0.353 4.676 4.320 0.005 0.000 0.194 69 K C 0.125 176.756 176.600 0.052 0.000 1.023 69 K CA 0.706 57.018 56.287 0.042 0.000 1.094 69 K CB 0.252 32.781 32.500 0.049 0.000 0.841 69 K HN 0.249 nan 8.250 nan 0.000 0.523 70 T N 4.216 118.793 114.554 0.040 0.000 2.728 70 T HA 0.249 4.602 4.350 0.005 0.000 0.296 70 T C -2.543 172.144 174.700 -0.021 0.000 0.940 70 T CA -1.479 60.634 62.100 0.021 0.000 1.013 70 T CB 1.258 70.129 68.868 0.007 0.000 0.912 70 T HN 0.067 nan 8.240 nan 0.000 0.484 71 P HA 0.204 nan 4.420 nan 0.000 0.265 71 P C 0.861 178.120 177.300 -0.068 0.000 1.193 71 P CA 0.312 63.392 63.100 -0.034 0.000 0.765 71 P CB 0.276 31.963 31.700 -0.023 0.000 0.823 72 G N 2.163 110.924 108.800 -0.064 0.000 2.412 72 G HA2 -0.054 3.909 3.960 0.005 0.000 0.297 72 G HA3 -0.054 3.909 3.960 0.005 0.000 0.297 72 G C 0.395 175.216 174.900 -0.132 0.000 0.965 72 G CA 0.125 45.176 45.100 -0.082 0.000 1.134 72 G HN 0.793 nan 8.290 nan 0.000 0.511 73 A N -0.461 122.281 122.820 -0.130 0.000 2.264 73 A HA 1.059 5.382 4.320 0.005 0.000 0.304 73 A C 0.569 178.053 177.584 -0.167 0.000 1.100 73 A CA 0.480 52.407 52.037 -0.183 0.000 0.839 73 A CB 1.556 20.471 19.000 -0.143 0.000 1.121 73 A HN 2.198 nan 8.150 nan 0.000 0.496 74 A N 0.062 122.754 122.820 -0.213 0.000 2.485 74 A HA 0.729 5.052 4.320 0.005 0.000 0.292 74 A C -0.717 176.742 177.584 -0.209 0.000 1.147 74 A CA -0.626 51.297 52.037 -0.191 0.000 0.750 74 A CB 1.248 20.134 19.000 -0.190 0.000 1.331 74 A HN 0.836 nan 8.150 nan 0.000 0.419 75 N N -0.340 118.219 118.700 -0.235 0.000 2.750 75 N HA 0.458 5.200 4.740 0.005 0.000 0.253 75 N C 0.463 175.719 175.510 -0.423 0.000 1.408 75 N CA 0.309 53.203 53.050 -0.259 0.000 0.780 75 N CB 1.053 39.397 38.487 -0.239 0.000 1.191 75 N HN 0.685 nan 8.380 nan 0.000 0.511 76 A N 1.600 124.286 122.820 -0.222 0.000 1.873 76 A HA 0.058 4.381 4.320 0.005 0.000 0.215 76 A C 1.932 179.612 177.584 0.160 0.000 1.186 76 A CA 1.692 53.699 52.037 -0.051 0.000 0.616 76 A CB -0.608 18.399 19.000 0.011 0.000 0.823 76 A HN 0.556 nan 8.150 nan 0.000 0.442 77 A N -1.864 121.119 122.820 0.271 0.000 2.206 77 A HA 0.193 4.516 4.320 0.005 0.000 0.211 77 A C 0.694 178.427 177.584 0.247 0.000 1.158 77 A CA 0.856 53.061 52.037 0.280 0.000 0.761 77 A CB -0.721 18.443 19.000 0.274 0.000 0.801 77 A HN 0.748 nan 8.150 nan 0.000 0.473 78 H N -2.209 116.925 119.070 0.107 0.000 2.672 78 H HA -0.110 4.449 4.556 0.005 0.000 0.325 78 H C -0.615 174.742 175.328 0.049 0.000 1.158 78 H CA 0.942 57.027 56.048 0.062 0.000 1.134 78 H CB -1.787 28.005 29.762 0.050 0.000 1.553 78 H HN 0.468 nan 8.280 nan 0.000 0.419 79 L N -0.440 120.840 121.223 0.096 0.000 2.415 79 L HA 0.480 4.823 4.340 0.005 0.000 0.256 79 L C 0.232 177.110 176.870 0.014 0.000 1.010 79 L CA -0.945 53.933 54.840 0.063 0.000 0.826 79 L CB 2.171 44.272 42.059 0.069 0.000 1.405 79 L HN 0.241 nan 8.230 nan 0.000 0.410 80 S N -0.521 115.175 115.700 -0.007 0.000 2.584 80 S HA 0.102 4.575 4.470 0.005 0.000 0.273 80 S C 1.013 175.550 174.600 -0.104 0.000 1.311 80 S CA -0.664 57.506 58.200 -0.050 0.000 1.034 80 S CB 1.053 64.230 63.200 -0.039 0.000 0.939 80 S HN 0.707 nan 8.310 nan 0.000 0.513 81 c N 3.299 121.764 118.600 -0.224 0.000 2.419 81 c HA -0.005 4.567 4.570 0.005 0.000 0.283 81 c C 3.028 176.897 174.090 -0.368 0.000 1.373 81 c CA 0.942 56.994 56.329 -0.461 0.000 1.781 81 c CB -1.818 40.035 42.510 -1.095 0.000 1.886 81 c HN 1.000 nan 8.230 nan 0.000 0.520 82 S N 1.136 116.710 115.700 -0.210 0.000 2.383 82 S HA -0.166 4.307 4.470 0.005 0.000 0.229 82 S C 2.027 176.608 174.600 -0.032 0.000 1.030 82 S CA 1.579 59.727 58.200 -0.086 0.000 1.002 82 S CB -0.251 62.921 63.200 -0.047 0.000 0.829 82 S HN 0.650 nan 8.310 nan 0.000 0.467 83 A N 0.923 123.725 122.820 -0.030 0.000 2.070 83 A HA 0.127 4.450 4.320 0.005 0.000 0.220 83 A C 1.845 179.448 177.584 0.031 0.000 1.159 83 A CA 1.057 53.098 52.037 0.006 0.000 0.656 83 A CB -0.538 18.469 19.000 0.012 0.000 0.800 83 A HN 0.613 nan 8.150 nan 0.000 0.453 84 L N -0.921 120.322 121.223 0.033 0.000 2.612 84 L HA 0.190 4.533 4.340 0.005 0.000 0.230 84 L C 0.892 177.829 176.870 0.112 0.000 1.140 84 L CA 0.036 54.930 54.840 0.089 0.000 0.896 84 L CB -0.100 42.040 42.059 0.134 0.000 1.065 84 L HN 0.297 nan 8.230 nan 0.000 0.447 85 L N -0.953 120.323 121.223 0.089 0.000 2.959 85 L HA 0.225 4.568 4.340 0.005 0.000 0.259 85 L C 0.592 177.503 176.870 0.069 0.000 1.185 85 L CA -0.125 54.776 54.840 0.100 0.000 0.998 85 L CB 0.280 42.411 42.059 0.120 0.000 1.337 85 L HN 0.296 nan 8.230 nan 0.000 0.555 86 Q N 0.015 119.850 119.800 0.058 0.000 2.317 86 Q HA 0.056 4.399 4.340 0.005 0.000 0.229 86 Q C 0.082 176.115 176.000 0.055 0.000 0.984 86 Q CA -0.486 55.344 55.803 0.045 0.000 0.911 86 Q CB 1.272 30.033 28.738 0.038 0.000 1.217 86 Q HN 0.009 nan 8.270 nan 0.000 0.501 87 D N 0.139 120.561 120.400 0.036 0.000 2.194 87 D HA -0.086 4.557 4.640 0.005 0.000 0.204 87 D C 0.160 176.507 176.300 0.078 0.000 0.964 87 D CA 0.853 54.870 54.000 0.028 0.000 0.846 87 D CB 0.066 40.846 40.800 -0.033 0.000 0.962 87 D HN 0.340 nan 8.370 nan 0.000 0.490 88 N N 1.391 120.129 118.700 0.062 0.000 2.411 88 N HA 0.018 4.761 4.740 0.005 0.000 0.259 88 N C 0.861 176.420 175.510 0.081 0.000 1.103 88 N CA -0.108 52.988 53.050 0.077 0.000 0.954 88 N CB 0.774 39.285 38.487 0.040 0.000 1.085 88 N HN 0.123 nan 8.380 nan 0.000 0.485 89 I N 1.353 121.982 120.570 0.098 0.000 3.749 89 I HA 0.191 4.363 4.170 0.005 0.000 0.314 89 I C 1.473 177.598 176.117 0.014 0.000 1.267 89 I CA -0.259 61.065 61.300 0.039 0.000 1.169 89 I CB -0.024 37.951 38.000 -0.041 0.000 1.009 89 I HN 0.325 nan 8.210 nan 0.000 0.444 90 A N 1.902 124.729 122.820 0.012 0.000 1.908 90 A HA -0.214 4.109 4.320 0.005 0.000 0.218 90 A C 1.928 179.508 177.584 -0.007 0.000 1.181 90 A CA 2.213 54.244 52.037 -0.011 0.000 0.627 90 A CB -0.547 18.448 19.000 -0.008 0.000 0.818 90 A HN 0.501 nan 8.150 nan 0.000 0.445 91 D N -0.169 120.241 120.400 0.016 0.000 2.144 91 D HA 0.011 4.654 4.640 0.005 0.000 0.200 91 D C 2.213 178.543 176.300 0.050 0.000 0.978 91 D CA 1.362 55.379 54.000 0.027 0.000 0.833 91 D CB -0.394 40.426 40.800 0.035 0.000 0.961 91 D HN 0.434 nan 8.370 nan 0.000 0.470 92 A N 0.646 123.512 122.820 0.076 0.000 1.930 92 A HA -0.104 4.219 4.320 0.005 0.000 0.217 92 A C 2.504 180.191 177.584 0.172 0.000 1.175 92 A CA 0.911 53.042 52.037 0.157 0.000 0.627 92 A CB -0.604 18.486 19.000 0.149 0.000 0.815 92 A HN 0.129 nan 8.150 nan 0.000 0.443 93 V N -0.255 119.700 119.914 0.068 0.000 2.358 93 V HA -0.210 3.913 4.120 0.005 0.000 0.246 93 V C 3.053 179.021 176.094 -0.210 0.000 1.047 93 V CA 1.828 64.069 62.300 -0.100 0.000 1.035 93 V CB -1.052 30.678 31.823 -0.155 0.000 0.658 93 V HN 0.603 nan 8.190 nan 0.000 0.452 94 A N -0.122 122.624 122.820 -0.123 0.000 1.933 94 A HA -0.131 4.192 4.320 0.005 0.000 0.218 94 A C 2.392 179.927 177.584 -0.082 0.000 1.175 94 A CA 2.113 54.080 52.037 -0.118 0.000 0.628 94 A CB -0.685 18.286 19.000 -0.049 0.000 0.814 94 A HN 0.568 nan 8.150 nan 0.000 0.444 95 A N -0.145 122.662 122.820 -0.023 0.000 1.873 95 A HA 0.205 4.527 4.320 0.005 0.000 0.215 95 A C 2.521 180.054 177.584 -0.084 0.000 1.186 95 A CA 1.959 54.002 52.037 0.011 0.000 0.616 95 A CB -1.071 17.988 19.000 0.098 0.000 0.823 95 A HN 1.072 nan 8.150 nan 0.000 0.442 96 A N -0.128 122.626 122.820 -0.108 0.000 1.940 96 A HA -0.194 4.129 4.320 0.005 0.000 0.219 96 A C 2.103 179.625 177.584 -0.104 0.000 1.176 96 A CA 1.919 53.875 52.037 -0.136 0.000 0.631 96 A CB -0.450 18.164 19.000 -0.644 0.000 0.814 96 A HN 0.557 nan 8.150 nan 0.000 0.446 97 K N -1.009 119.235 120.400 -0.260 0.000 2.057 97 K HA -0.173 4.150 4.320 0.005 0.000 0.207 97 K C 2.338 178.968 176.600 0.049 0.000 1.049 97 K CA 1.484 57.636 56.287 -0.224 0.000 0.931 97 K CB -0.142 31.973 32.500 -0.643 0.000 0.714 97 K HN 0.347 nan 8.250 nan 0.000 0.440 98 R N 1.441 121.919 120.500 -0.035 0.000 2.073 98 R HA -0.103 4.239 4.340 0.005 0.000 0.234 98 R C 1.899 178.106 176.300 -0.154 0.000 1.134 98 R CA 1.448 57.554 56.100 0.010 0.000 0.952 98 R CB -0.879 29.468 30.300 0.077 0.000 0.850 98 R HN -0.035 nan 8.270 nan 0.000 0.433 99 V N 0.846 120.445 119.914 -0.526 0.000 2.252 99 V HA -0.258 3.864 4.120 0.005 0.000 0.249 99 V C 2.293 178.139 176.094 -0.413 0.000 1.056 99 V CA 2.012 63.682 62.300 -1.049 0.000 1.022 99 V CB -0.793 30.259 31.823 -1.286 0.000 0.641 99 V HN 0.466 nan 8.190 nan 0.000 0.445 100 V N -1.683 118.168 119.914 -0.105 0.000 3.305 100 V HA -0.034 4.089 4.120 0.005 0.000 0.269 100 V C 2.167 178.276 176.094 0.026 0.000 1.157 100 V CA 1.389 63.695 62.300 0.009 0.000 1.157 100 V CB -1.075 30.843 31.823 0.157 0.000 0.772 100 V HN 0.395 nan 8.190 nan 0.000 0.498 101 R N 0.190 120.722 120.500 0.054 0.000 2.235 101 R HA 0.056 4.399 4.340 0.005 0.000 0.213 101 R C 0.288 176.610 176.300 0.036 0.000 1.059 101 R CA 0.510 56.645 56.100 0.059 0.000 0.997 101 R CB -0.032 30.333 30.300 0.107 0.000 0.884 101 R HN 0.555 nan 8.270 nan 0.000 0.462 102 D N -0.323 120.098 120.400 0.036 0.000 2.329 102 D HA 0.053 4.695 4.640 0.005 0.000 0.246 102 D C -1.316 174.981 176.300 -0.006 0.000 1.111 102 D CA -1.871 52.154 54.000 0.042 0.000 0.941 102 D CB 0.948 41.803 40.800 0.092 0.000 1.169 102 D HN -0.124 nan 8.370 nan 0.000 0.441 103 P HA -0.228 nan 4.420 nan 0.000 0.217 103 P C 1.026 178.303 177.300 -0.039 0.000 1.148 103 P CA 1.278 64.363 63.100 -0.024 0.000 0.834 103 P CB 0.364 32.053 31.700 -0.017 0.000 0.783 104 Q N -0.671 119.103 119.800 -0.042 0.000 2.226 104 Q HA -0.002 4.341 4.340 0.005 0.000 0.204 104 Q C 1.391 177.339 176.000 -0.087 0.000 0.975 104 Q CA 0.962 56.733 55.803 -0.053 0.000 0.866 104 Q CB -0.455 28.250 28.738 -0.056 0.000 0.915 104 Q HN 0.284 nan 8.270 nan 0.000 0.440 105 G N 0.892 109.630 108.800 -0.103 0.000 2.547 105 G HA2 -0.378 3.585 3.960 0.005 0.000 0.271 105 G HA3 -0.378 3.585 3.960 0.005 0.000 0.271 105 G C 0.454 175.244 174.900 -0.184 0.000 1.209 105 G CA 0.126 45.137 45.100 -0.149 0.000 0.959 105 G HN 0.417 nan 8.290 nan 0.000 0.563 106 I N 1.292 121.650 120.570 -0.354 0.000 2.756 106 I HA 0.018 4.191 4.170 0.005 0.000 0.262 106 I C 2.649 178.624 176.117 -0.236 0.000 1.225 106 I CA 1.567 62.593 61.300 -0.457 0.000 1.472 106 I CB -0.162 37.095 38.000 -1.238 0.000 1.094 106 I HN 0.485 nan 8.210 nan 0.000 0.454 107 R N 0.394 120.789 120.500 -0.176 0.000 2.285 107 R HA -0.042 4.300 4.340 0.005 0.000 0.213 107 R C 2.227 178.593 176.300 0.109 0.000 1.068 107 R CA 0.814 56.969 56.100 0.093 0.000 1.004 107 R CB -0.364 29.988 30.300 0.088 0.000 0.873 107 R HN 0.439 nan 8.270 nan 0.000 0.467 108 A N 0.611 123.430 122.820 -0.001 0.000 2.024 108 A HA -0.128 4.195 4.320 0.005 0.000 0.220 108 A C 0.367 177.908 177.584 -0.072 0.000 1.164 108 A CA 0.634 52.591 52.037 -0.134 0.000 0.643 108 A CB -0.158 18.600 19.000 -0.403 0.000 0.806 108 A HN 0.292 nan 8.150 nan 0.000 0.451 109 W N -0.032 121.300 121.300 0.053 0.000 2.316 109 W HA 0.377 5.040 4.660 0.004 0.000 0.308 109 W C 0.628 177.242 176.519 0.159 0.000 1.106 109 W CA -0.793 56.623 57.345 0.118 0.000 1.262 109 W CB 1.203 30.746 29.460 0.138 0.000 1.233 109 W HN -0.036 nan 8.180 nan 0.000 0.447 110 V N 3.709 123.811 119.914 0.313 0.000 2.490 110 V HA -0.321 3.802 4.120 0.005 0.000 0.250 110 V C 2.293 178.502 176.094 0.192 0.000 1.061 110 V CA 2.470 64.895 62.300 0.209 0.000 1.064 110 V CB -0.996 30.907 31.823 0.133 0.000 0.670 110 V HN 0.731 nan 8.190 nan 0.000 0.461 111 A N -0.969 121.992 122.820 0.236 0.000 1.972 111 A HA -0.279 4.043 4.320 0.005 0.000 0.219 111 A C 1.928 179.578 177.584 0.110 0.000 1.169 111 A CA 1.844 53.971 52.037 0.151 0.000 0.635 111 A CB -0.825 18.298 19.000 0.204 0.000 0.810 111 A HN 0.752 nan 8.150 nan 0.000 0.446 112 W N 0.715 122.056 121.300 0.067 0.000 2.381 112 W HA -0.157 4.506 4.660 0.005 0.000 0.301 112 W C 2.233 178.740 176.519 -0.021 0.000 1.205 112 W CA 1.860 59.209 57.345 0.006 0.000 1.285 112 W CB -0.111 29.356 29.460 0.012 0.000 1.133 112 W HN 0.265 nan 8.180 nan 0.000 0.521 113 R N 0.217 120.719 120.500 0.003 0.000 2.073 113 R HA -0.175 4.168 4.340 0.005 0.000 0.234 113 R C 1.981 178.121 176.300 -0.266 0.000 1.134 113 R CA 1.982 57.981 56.100 -0.168 0.000 0.952 113 R CB -0.887 29.435 30.300 0.038 0.000 0.850 113 R HN 0.150 nan 8.270 nan 0.000 0.433 114 N N 0.278 118.866 118.700 -0.186 0.000 2.142 114 N HA -0.119 4.624 4.740 0.005 0.000 0.186 114 N C 1.329 176.642 175.510 -0.328 0.000 1.023 114 N CA 1.289 54.210 53.050 -0.215 0.000 0.852 114 N CB -0.023 38.365 38.487 -0.166 0.000 0.998 114 N HN 0.258 nan 8.380 nan 0.000 0.424 115 R N -1.012 119.235 120.500 -0.422 0.000 2.404 115 R HA 0.354 4.697 4.340 0.005 0.000 0.237 115 R C 1.004 177.046 176.300 -0.431 0.000 0.907 115 R CA 0.156 55.922 56.100 -0.557 0.000 1.063 115 R CB -0.198 29.446 30.300 -1.094 0.000 1.134 115 R HN 0.249 nan 8.270 nan 0.000 0.529 116 c N 0.288 118.553 118.600 -0.559 0.000 2.683 116 c HA 0.174 4.747 4.570 0.005 0.000 0.491 116 c C 1.230 174.881 174.090 -0.732 0.000 1.342 116 c CA -0.332 55.646 56.329 -0.585 0.000 2.476 116 c CB 0.037 42.112 42.510 -0.724 0.000 3.150 116 c HN 0.433 nan 8.230 nan 0.000 0.551 117 Q N 2.085 121.134 119.800 -1.251 0.000 2.315 117 Q HA -0.006 4.337 4.340 0.005 0.000 0.289 117 Q C -0.129 175.628 176.000 -0.406 0.000 1.044 117 Q CA 0.953 56.154 55.803 -1.003 0.000 0.920 117 Q CB -0.068 28.037 28.738 -1.056 0.000 1.214 117 Q HN 0.684 nan 8.270 nan 0.000 0.392 118 N N 1.558 120.134 118.700 -0.207 0.000 2.725 118 N HA -0.236 4.506 4.740 0.005 0.000 0.249 118 N C -1.100 174.355 175.510 -0.092 0.000 1.103 118 N CA 0.798 53.785 53.050 -0.105 0.000 0.707 118 N CB -0.458 37.972 38.487 -0.095 0.000 1.043 118 N HN 0.565 nan 8.380 nan 0.000 0.553 119 R N -0.206 120.241 120.500 -0.088 0.000 2.912 119 R HA 0.339 4.681 4.340 0.005 0.000 0.262 119 R C -0.986 175.322 176.300 0.013 0.000 1.057 119 R CA -0.919 55.155 56.100 -0.044 0.000 0.981 119 R CB 0.859 31.125 30.300 -0.056 0.000 1.201 119 R HN -0.046 nan 8.270 nan 0.000 0.484 120 D N 1.715 122.132 120.400 0.029 0.000 2.365 120 D HA 0.089 4.732 4.640 0.005 0.000 0.237 120 D C 0.668 177.027 176.300 0.099 0.000 1.190 120 D CA -0.180 53.849 54.000 0.049 0.000 0.867 120 D CB 1.295 42.109 40.800 0.024 0.000 1.050 120 D HN 0.378 nan 8.370 nan 0.000 0.491 121 V N 2.016 122.026 119.914 0.159 0.000 3.542 121 V HA 0.232 4.355 4.120 0.005 0.000 0.296 121 V C 1.872 178.132 176.094 0.277 0.000 1.364 121 V CA -0.108 62.388 62.300 0.328 0.000 1.118 121 V CB -0.331 31.711 31.823 0.365 0.000 0.972 121 V HN 0.324 nan 8.190 nan 0.000 0.430 122 R N 1.869 122.448 120.500 0.131 0.000 2.105 122 R HA -0.227 4.116 4.340 0.005 0.000 0.239 122 R C 2.404 178.737 176.300 0.055 0.000 1.135 122 R CA 2.160 58.317 56.100 0.095 0.000 0.967 122 R CB -0.405 29.926 30.300 0.052 0.000 0.861 122 R HN 0.891 nan 8.270 nan 0.000 0.442 123 Q N -0.250 119.524 119.800 -0.044 0.000 2.248 123 Q HA -0.222 4.121 4.340 0.005 0.000 0.208 123 Q C 1.094 176.996 176.000 -0.163 0.000 0.984 123 Q CA 1.753 57.463 55.803 -0.154 0.000 0.875 123 Q CB -0.455 28.112 28.738 -0.285 0.000 0.910 123 Q HN 0.440 nan 8.270 nan 0.000 0.433 124 Y N 0.869 121.221 120.300 0.087 0.000 2.373 124 Y HA -0.038 4.514 4.550 0.004 0.000 0.293 124 Y C 2.163 178.102 175.900 0.064 0.000 1.129 124 Y CA 1.063 59.223 58.100 0.099 0.000 1.226 124 Y CB 0.366 38.908 38.460 0.138 0.000 1.000 124 Y HN 0.246 nan 8.280 nan 0.000 0.549 125 V N -3.511 116.508 119.914 0.176 0.000 3.477 125 V HA 0.242 4.365 4.120 0.005 0.000 0.297 125 V C 0.208 176.339 176.094 0.062 0.000 1.433 125 V CA -0.426 61.938 62.300 0.106 0.000 1.052 125 V CB -0.188 31.699 31.823 0.107 0.000 0.895 125 V HN -0.084 nan 8.190 nan 0.000 0.438 126 Q N 2.036 121.865 119.800 0.048 0.000 2.255 126 Q HA 0.498 4.840 4.340 0.005 0.000 0.280 126 Q C 1.333 177.345 176.000 0.019 0.000 1.068 126 Q CA 1.666 57.485 55.803 0.026 0.000 0.911 126 Q CB 0.414 29.158 28.738 0.010 0.000 1.157 126 Q HN 0.993 nan 8.270 nan 0.000 0.380 127 G N 1.917 110.727 108.800 0.018 0.000 2.176 127 G HA2 -0.307 3.656 3.960 0.005 0.000 0.253 127 G HA3 -0.307 3.656 3.960 0.005 0.000 0.253 127 G C 0.807 175.715 174.900 0.013 0.000 0.979 127 G CA 0.198 45.306 45.100 0.013 0.000 0.641 127 G HN 0.693 nan 8.290 nan 0.000 0.530 128 c N 0.645 119.255 118.600 0.016 0.000 2.594 128 c HA 0.534 5.107 4.570 0.005 0.000 0.265 128 c C 2.348 176.444 174.090 0.011 0.000 1.351 128 c CA 0.738 57.075 56.329 0.012 0.000 1.744 128 c CB -0.923 41.594 42.510 0.012 0.000 1.890 128 c HN 2.099 nan 8.230 nan 0.000 0.551 129 G N 1.087 109.895 108.800 0.014 0.000 2.160 129 G HA2 -0.157 3.806 3.960 0.005 0.000 0.244 129 G HA3 -0.157 3.806 3.960 0.005 0.000 0.244 129 G C 0.030 174.939 174.900 0.015 0.000 1.022 129 G CA 0.577 45.685 45.100 0.013 0.000 0.741 129 G HN 0.914 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.314 62.300 0.023 0.000 1.235 130 V CB 0.000 31.838 31.823 0.024 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556