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 1jka_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWDSGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.580 176.600 -0.033 0.000 0.988 1 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 1 K CB 0.000 32.370 32.500 -0.218 0.000 1.064 2 V N 4.951 124.835 119.914 -0.050 0.000 2.350 2 V HA 0.418 4.542 4.120 0.006 0.000 0.276 2 V C -0.287 175.812 176.094 0.007 0.000 1.028 2 V CA -0.544 61.784 62.300 0.047 0.000 0.860 2 V CB 0.321 32.171 31.823 0.044 0.000 0.990 2 V HN 0.555 nan 8.190 nan 0.000 0.453 3 F N 2.652 122.595 119.950 -0.012 0.000 2.410 3 F HA 0.310 4.840 4.527 0.005 0.000 0.334 3 F C 1.152 176.888 175.800 -0.107 0.000 1.134 3 F CA -0.027 57.924 58.000 -0.083 0.000 1.227 3 F CB 0.609 39.512 39.000 -0.162 0.000 1.194 3 F HN 0.413 nan 8.300 nan 0.000 0.571 4 E N 1.674 121.907 120.200 0.055 0.000 2.319 4 E HA 0.124 4.478 4.350 0.006 0.000 0.268 4 E C 1.132 177.646 176.600 -0.142 0.000 1.050 4 E CA -0.347 56.043 56.400 -0.017 0.000 0.878 4 E CB 1.020 30.710 29.700 -0.017 0.000 1.066 4 E HN 0.583 nan 8.360 nan 0.000 0.406 5 R N 1.581 121.957 120.500 -0.206 0.000 2.097 5 R HA -0.193 4.150 4.340 0.006 0.000 0.236 5 R C 1.878 178.056 176.300 -0.204 0.000 1.135 5 R CA 2.371 58.269 56.100 -0.337 0.000 0.934 5 R CB -0.408 29.834 30.300 -0.097 0.000 0.846 5 R HN 0.573 nan 8.270 nan 0.000 0.431 6 c N 0.521 119.069 118.600 -0.086 0.000 2.446 6 c HA -0.007 4.567 4.570 0.006 0.000 0.279 6 c C 2.510 176.579 174.090 -0.035 0.000 1.366 6 c CA 0.576 56.877 56.329 -0.047 0.000 1.763 6 c CB -0.784 41.715 42.510 -0.018 0.000 1.929 6 c HN 0.659 nan 8.230 nan 0.000 0.509 7 E N 0.832 121.024 120.200 -0.014 0.000 2.051 7 E HA -0.247 4.106 4.350 0.006 0.000 0.192 7 E C 2.054 178.701 176.600 0.078 0.000 0.991 7 E CA 1.193 57.626 56.400 0.055 0.000 0.799 7 E CB -0.186 29.570 29.700 0.094 0.000 0.748 7 E HN 0.517 nan 8.360 nan 0.000 0.449 8 L N 0.822 122.037 121.223 -0.014 0.000 2.056 8 L HA -0.036 4.307 4.340 0.006 0.000 0.207 8 L C 2.286 179.026 176.870 -0.217 0.000 1.078 8 L CA 2.072 56.739 54.840 -0.289 0.000 0.749 8 L CB -0.668 41.050 42.059 -0.569 0.000 0.901 8 L HN 0.185 nan 8.230 nan 0.000 0.433 9 A N -0.301 122.435 122.820 -0.140 0.000 1.908 9 A HA -0.227 4.097 4.320 0.006 0.000 0.218 9 A C 2.435 179.993 177.584 -0.044 0.000 1.181 9 A CA 1.893 53.891 52.037 -0.066 0.000 0.627 9 A CB -0.546 18.441 19.000 -0.022 0.000 0.818 9 A HN 0.506 nan 8.150 nan 0.000 0.445 10 R N -1.116 119.365 120.500 -0.032 0.000 2.092 10 R HA -0.064 4.279 4.340 0.006 0.000 0.231 10 R C 2.281 178.566 176.300 -0.025 0.000 1.119 10 R CA 1.670 57.761 56.100 -0.015 0.000 0.970 10 R CB -0.676 29.624 30.300 -0.001 0.000 0.864 10 R HN 0.537 nan 8.270 nan 0.000 0.440 11 T N 1.797 116.330 114.554 -0.034 0.000 2.708 11 T HA -0.102 4.252 4.350 0.006 0.000 0.266 11 T C 1.892 176.536 174.700 -0.093 0.000 1.037 11 T CA 1.097 63.171 62.100 -0.043 0.000 1.146 11 T CB -0.171 68.679 68.868 -0.030 0.000 0.865 11 T HN 0.129 nan 8.240 nan 0.000 0.435 12 L N 0.576 121.718 121.223 -0.135 0.000 2.083 12 L HA -0.104 4.240 4.340 0.006 0.000 0.209 12 L C 2.704 179.510 176.870 -0.107 0.000 1.083 12 L CA 1.342 56.091 54.840 -0.151 0.000 0.752 12 L CB -0.482 41.487 42.059 -0.150 0.000 0.899 12 L HN 0.236 nan 8.230 nan 0.000 0.433 13 K N 0.367 120.734 120.400 -0.055 0.000 2.026 13 K HA -0.181 4.142 4.320 0.006 0.000 0.208 13 K C 2.313 178.896 176.600 -0.027 0.000 1.048 13 K CA 1.276 57.550 56.287 -0.022 0.000 0.929 13 K CB 0.011 32.511 32.500 0.000 0.000 0.713 13 K HN 0.140 nan 8.250 nan 0.000 0.439 14 R N 0.255 120.736 120.500 -0.031 0.000 2.127 14 R HA -0.074 4.269 4.340 0.006 0.000 0.238 14 R C 1.919 178.195 176.300 -0.039 0.000 1.134 14 R CA 1.126 57.211 56.100 -0.025 0.000 0.975 14 R CB -0.159 30.129 30.300 -0.019 0.000 0.865 14 R HN 0.252 nan 8.270 nan 0.000 0.447 15 L N -0.305 120.876 121.223 -0.069 0.000 2.627 15 L HA 0.141 4.484 4.340 0.006 0.000 0.233 15 L C 0.938 177.738 176.870 -0.116 0.000 1.144 15 L CA 0.330 55.112 54.840 -0.097 0.000 0.892 15 L CB 0.229 42.211 42.059 -0.129 0.000 1.039 15 L HN 0.434 nan 8.230 nan 0.000 0.442 16 G N -0.600 108.156 108.800 -0.074 0.000 2.137 16 G HA2 -0.280 3.683 3.960 0.006 0.000 0.237 16 G HA3 -0.280 3.683 3.960 0.006 0.000 0.237 16 G C 0.793 175.671 174.900 -0.037 0.000 1.002 16 G CA 0.206 45.286 45.100 -0.032 0.000 0.702 16 G HN 0.149 nan 8.290 nan 0.000 0.515 17 M N 0.154 119.682 119.600 -0.120 0.000 2.447 17 M HA 0.124 4.608 4.480 0.006 0.000 0.264 17 M C 0.905 177.296 176.300 0.152 0.000 1.095 17 M CA 0.352 55.549 55.300 -0.172 0.000 1.125 17 M CB -0.539 31.713 32.600 -0.579 0.000 1.389 17 M HN 0.274 nan 8.290 nan 0.000 0.459 18 D N 1.086 121.565 120.400 0.132 0.000 2.349 18 D HA 0.309 4.953 4.640 0.006 0.000 0.266 18 D C 1.176 177.587 176.300 0.184 0.000 1.293 18 D CA 1.298 55.406 54.000 0.180 0.000 0.926 18 D CB 0.119 40.985 40.800 0.110 0.000 1.090 18 D HN 0.555 nan 8.370 nan 0.000 0.502 19 G N 3.572 112.501 108.800 0.214 0.000 2.157 19 G HA2 -0.331 3.632 3.960 0.006 0.000 0.248 19 G HA3 -0.331 3.632 3.960 0.006 0.000 0.248 19 G C 0.254 175.246 174.900 0.154 0.000 0.979 19 G CA 0.132 45.316 45.100 0.140 0.000 0.650 19 G HN 0.594 nan 8.290 nan 0.000 0.529 20 Y N 2.366 122.765 120.300 0.166 0.000 2.650 20 Y HA 0.365 4.919 4.550 0.006 0.000 0.331 20 Y C 1.547 177.517 175.900 0.118 0.000 1.165 20 Y CA 0.533 58.720 58.100 0.145 0.000 1.473 20 Y CB 0.296 38.863 38.460 0.179 0.000 1.224 20 Y HN 0.339 nan 8.280 nan 0.000 0.533 21 R N 4.209 124.450 120.500 -0.431 0.000 3.525 21 R HA -0.211 4.133 4.340 0.006 0.000 0.276 21 R C 0.958 177.181 176.300 -0.128 0.000 1.116 21 R CA 0.981 56.912 56.100 -0.283 0.000 0.745 21 R CB -1.987 28.180 30.300 -0.221 0.000 1.185 21 R HN 1.407 nan 8.270 nan 0.000 0.454 22 G N -0.374 108.374 108.800 -0.085 0.000 2.148 22 G HA2 -0.319 3.645 3.960 0.006 0.000 0.254 22 G HA3 -0.319 3.645 3.960 0.006 0.000 0.254 22 G C 0.247 175.107 174.900 -0.067 0.000 0.981 22 G CA 0.409 45.473 45.100 -0.060 0.000 0.670 22 G HN 0.424 nan 8.290 nan 0.000 0.528 23 I N 2.328 122.861 120.570 -0.062 0.000 2.312 23 I HA 0.398 4.571 4.170 0.006 0.000 0.290 23 I C 1.153 177.243 176.117 -0.044 0.000 1.008 23 I CA -0.304 60.884 61.300 -0.186 0.000 1.226 23 I CB 1.526 39.214 38.000 -0.521 0.000 1.371 23 I HN 0.312 nan 8.210 nan 0.000 0.468 24 S N 5.521 121.199 115.700 -0.036 0.000 2.584 24 S HA 0.111 4.585 4.470 0.006 0.000 0.270 24 S C 0.973 175.670 174.600 0.161 0.000 1.346 24 S CA -0.617 57.628 58.200 0.075 0.000 1.018 24 S CB 1.200 64.444 63.200 0.072 0.000 0.899 24 S HN 0.597 nan 8.310 nan 0.000 0.542 25 L N 2.363 123.724 121.223 0.231 0.000 2.042 25 L HA 0.003 4.347 4.340 0.006 0.000 0.210 25 L C 2.713 179.733 176.870 0.250 0.000 1.076 25 L CA 2.407 57.420 54.840 0.289 0.000 0.749 25 L CB -1.609 40.556 42.059 0.178 0.000 0.893 25 L HN 0.980 nan 8.230 nan 0.000 0.432 26 A N -0.770 122.167 122.820 0.194 0.000 1.940 26 A HA -0.243 4.080 4.320 0.006 0.000 0.219 26 A C 2.152 179.859 177.584 0.204 0.000 1.176 26 A CA 1.957 54.127 52.037 0.221 0.000 0.631 26 A CB -0.737 18.394 19.000 0.218 0.000 0.814 26 A HN 0.614 nan 8.150 nan 0.000 0.446 27 N N -1.124 117.665 118.700 0.147 0.000 2.142 27 N HA -0.174 4.570 4.740 0.006 0.000 0.186 27 N C 1.647 177.190 175.510 0.055 0.000 1.023 27 N CA 1.461 54.588 53.050 0.129 0.000 0.852 27 N CB -0.374 38.120 38.487 0.012 0.000 0.998 27 N HN 0.781 nan 8.380 nan 0.000 0.424 28 W N 1.151 122.461 121.300 0.017 0.000 2.358 28 W HA 0.009 4.672 4.660 0.005 0.000 0.303 28 W C 2.445 179.000 176.519 0.060 0.000 1.208 28 W CA 0.147 57.473 57.345 -0.032 0.000 1.274 28 W CB -0.137 29.295 29.460 -0.047 0.000 1.138 28 W HN 0.002 nan 8.180 nan 0.000 0.515 29 M N -0.765 118.999 119.600 0.273 0.000 2.117 29 M HA -0.199 4.284 4.480 0.006 0.000 0.262 29 M C 2.227 178.491 176.300 -0.061 0.000 1.065 29 M CA 1.249 56.644 55.300 0.158 0.000 1.114 29 M CB -1.954 30.749 32.600 0.172 0.000 1.361 29 M HN 0.203 nan 8.290 nan 0.000 0.408 30 c N 0.722 119.153 118.600 -0.281 0.000 2.413 30 c HA -0.172 4.401 4.570 0.006 0.000 0.276 30 c C 2.822 176.860 174.090 -0.085 0.000 1.248 30 c CA 0.989 56.958 56.329 -0.601 0.000 1.742 30 c CB -1.264 41.038 42.510 -0.347 0.000 2.017 30 c HN 0.531 nan 8.230 nan 0.000 0.481 31 L N 2.123 123.403 121.223 0.096 0.000 1.994 31 L HA 0.077 4.420 4.340 0.006 0.000 0.208 31 L C 2.666 179.582 176.870 0.077 0.000 1.071 31 L CA 2.729 57.647 54.840 0.130 0.000 0.745 31 L CB -1.173 40.900 42.059 0.024 0.000 0.892 31 L HN 0.337 nan 8.230 nan 0.000 0.431 32 A N -0.614 122.275 122.820 0.115 0.000 1.940 32 A HA -0.260 4.064 4.320 0.006 0.000 0.219 32 A C 2.471 179.935 177.584 -0.200 0.000 1.176 32 A CA 2.029 54.056 52.037 -0.015 0.000 0.631 32 A CB -0.679 18.300 19.000 -0.035 0.000 0.814 32 A HN 0.530 nan 8.150 nan 0.000 0.446 33 K N -1.274 118.899 120.400 -0.378 0.000 2.002 33 K HA -0.194 4.130 4.320 0.006 0.000 0.209 33 K C 1.855 178.013 176.600 -0.737 0.000 1.048 33 K CA 1.790 57.478 56.287 -0.999 0.000 0.930 33 K CB -0.297 31.596 32.500 -1.011 0.000 0.714 33 K HN 0.688 nan 8.250 nan 0.000 0.438 34 W N 1.485 122.655 121.300 -0.216 0.000 2.518 34 W HA -0.113 4.549 4.660 0.003 0.000 0.273 34 W C 1.814 178.292 176.519 -0.068 0.000 1.247 34 W CA 0.764 58.038 57.345 -0.118 0.000 1.288 34 W CB -0.024 29.388 29.460 -0.080 0.000 1.107 34 W HN 0.389 nan 8.180 nan 0.000 0.586 35 D N -1.251 119.220 120.400 0.119 0.000 2.333 35 D HA -0.068 4.575 4.640 0.006 0.000 0.208 35 D C 1.532 177.863 176.300 0.052 0.000 0.984 35 D CA 1.456 55.527 54.000 0.119 0.000 0.873 35 D CB -0.573 40.318 40.800 0.151 0.000 0.935 35 D HN 0.118 nan 8.370 nan 0.000 0.521 36 S N -2.540 113.134 115.700 -0.043 0.000 2.700 36 S HA 0.379 4.852 4.470 0.006 0.000 0.272 36 S C 1.586 176.114 174.600 -0.119 0.000 1.052 36 S CA 0.182 58.352 58.200 -0.051 0.000 1.317 36 S CB 0.007 63.184 63.200 -0.038 0.000 1.212 36 S HN 0.628 nan 8.310 nan 0.000 0.675 37 G N 1.348 109.979 108.800 -0.282 0.000 2.198 37 G HA2 -0.285 3.679 3.960 0.006 0.000 0.257 37 G HA3 -0.285 3.679 3.960 0.006 0.000 0.257 37 G C 0.255 174.983 174.900 -0.287 0.000 1.042 37 G CA 0.100 44.957 45.100 -0.405 0.000 0.791 37 G HN 1.013 nan 8.290 nan 0.000 0.502 38 Y N -2.957 117.281 120.300 -0.104 0.000 3.929 38 Y HA -0.190 4.363 4.550 0.007 0.000 0.225 38 Y C 0.794 176.706 175.900 0.020 0.000 1.200 38 Y CA 0.489 58.543 58.100 -0.075 0.000 1.791 38 Y CB -2.205 36.244 38.460 -0.019 0.000 1.561 38 Y HN 0.675 nan 8.280 nan 0.000 0.657 39 N N 0.632 119.391 118.700 0.099 0.000 2.444 39 N HA 0.310 5.054 4.740 0.006 0.000 0.262 39 N C 0.973 176.525 175.510 0.071 0.000 0.974 39 N CA 0.300 53.405 53.050 0.091 0.000 0.933 39 N CB 1.229 39.742 38.487 0.044 0.000 1.137 39 N HN 0.220 nan 8.380 nan 0.000 0.498 40 T N 1.097 115.713 114.554 0.104 0.000 2.995 40 T HA 0.007 4.360 4.350 0.006 0.000 0.269 40 T C 1.218 175.967 174.700 0.082 0.000 1.091 40 T CA 0.931 63.083 62.100 0.088 0.000 1.128 40 T CB 0.007 68.950 68.868 0.124 0.000 0.891 40 T HN 0.475 nan 8.240 nan 0.000 0.492 41 R N 1.208 121.750 120.500 0.071 0.000 2.317 41 R HA 0.512 4.856 4.340 0.006 0.000 0.208 41 R C 1.003 177.343 176.300 0.067 0.000 0.914 41 R CA 0.129 56.271 56.100 0.071 0.000 1.060 41 R CB 0.001 30.331 30.300 0.050 0.000 1.015 41 R HN 0.431 nan 8.270 nan 0.000 0.498 42 A N 1.758 124.613 122.820 0.059 0.000 2.520 42 A HA 0.201 4.525 4.320 0.006 0.000 0.245 42 A C 0.344 177.951 177.584 0.039 0.000 1.072 42 A CA 0.402 52.466 52.037 0.045 0.000 0.761 42 A CB 0.062 19.085 19.000 0.038 0.000 1.004 42 A HN 0.286 nan 8.150 nan 0.000 0.499 43 T N 0.234 114.789 114.554 0.001 0.000 2.933 43 T HA 0.659 5.013 4.350 0.006 0.000 0.305 43 T C -0.914 173.757 174.700 -0.048 0.000 1.092 43 T CA -0.941 61.109 62.100 -0.083 0.000 1.008 43 T CB 1.304 70.085 68.868 -0.144 0.000 1.102 43 T HN 0.583 nan 8.240 nan 0.000 0.469 44 N N 0.913 119.575 118.700 -0.062 0.000 2.480 44 N HA 0.375 5.118 4.740 0.006 0.000 0.289 44 N C -1.951 173.575 175.510 0.028 0.000 1.073 44 N CA -0.704 52.352 53.050 0.010 0.000 0.885 44 N CB 1.612 40.119 38.487 0.034 0.000 1.421 44 N HN 0.707 nan 8.380 nan 0.000 0.503 45 Y N 2.224 122.486 120.300 -0.063 0.000 2.316 45 Y HA 0.299 4.851 4.550 0.004 0.000 0.331 45 Y C -0.374 175.519 175.900 -0.012 0.000 1.083 45 Y CA -0.555 57.517 58.100 -0.048 0.000 1.206 45 Y CB 0.613 39.050 38.460 -0.038 0.000 1.195 45 Y HN 0.467 nan 8.280 nan 0.000 0.497 46 N N 6.251 124.573 118.700 -0.630 0.000 2.801 46 N HA 0.214 4.958 4.740 0.006 0.000 0.235 46 N C 0.603 175.620 175.510 -0.821 0.000 1.069 46 N CA 0.367 53.124 53.050 -0.487 0.000 0.946 46 N CB 1.496 39.832 38.487 -0.252 0.000 1.212 46 N HN 0.882 nan 8.380 nan 0.000 0.509 47 A N 2.021 124.434 122.820 -0.678 0.000 1.948 47 A HA -0.142 4.182 4.320 0.006 0.000 0.220 47 A C 2.107 179.570 177.584 -0.202 0.000 1.177 47 A CA 2.104 53.904 52.037 -0.394 0.000 0.636 47 A CB -0.700 18.296 19.000 -0.006 0.000 0.815 47 A HN 0.582 nan 8.150 nan 0.000 0.449 48 G N 0.504 109.206 108.800 -0.162 0.000 2.433 48 G HA2 -0.225 3.738 3.960 0.006 0.000 0.216 48 G HA3 -0.225 3.738 3.960 0.006 0.000 0.216 48 G C 1.023 175.872 174.900 -0.086 0.000 1.186 48 G CA 1.437 46.484 45.100 -0.088 0.000 0.779 48 G HN 0.740 nan 8.290 nan 0.000 0.543 49 D N -1.820 118.508 120.400 -0.120 0.000 2.369 49 D HA 0.109 4.752 4.640 0.006 0.000 0.211 49 D C 1.159 177.398 176.300 -0.101 0.000 1.077 49 D CA -0.509 53.438 54.000 -0.089 0.000 0.842 49 D CB -0.091 40.669 40.800 -0.067 0.000 0.947 49 D HN 0.289 nan 8.370 nan 0.000 0.509 50 R N -0.480 119.915 120.500 -0.174 0.000 3.651 50 R HA -0.143 4.200 4.340 0.006 0.000 0.292 50 R C -0.472 175.822 176.300 -0.010 0.000 1.161 50 R CA 0.892 56.940 56.100 -0.086 0.000 0.787 50 R CB -2.784 27.557 30.300 0.068 0.000 1.249 50 R HN 0.530 nan 8.270 nan 0.000 0.476 51 S N -1.366 114.263 115.700 -0.119 0.000 2.704 51 S HA 0.762 5.236 4.470 0.006 0.000 0.305 51 S C 0.003 174.616 174.600 0.022 0.000 1.107 51 S CA -0.623 57.577 58.200 0.001 0.000 0.993 51 S CB 2.912 66.096 63.200 -0.026 0.000 1.110 51 S HN 0.085 nan 8.310 nan 0.000 0.534 52 T N 1.598 116.224 114.554 0.120 0.000 2.886 52 T HA 0.490 4.843 4.350 0.006 0.000 0.292 52 T C -1.721 172.985 174.700 0.010 0.000 1.012 52 T CA -0.717 61.395 62.100 0.020 0.000 0.982 52 T CB 1.354 70.162 68.868 -0.100 0.000 1.018 52 T HN 0.627 nan 8.240 nan 0.000 0.451 53 D N 1.926 122.297 120.400 -0.050 0.000 2.232 53 D HA 0.350 4.993 4.640 0.006 0.000 0.242 53 D C -0.884 175.404 176.300 -0.021 0.000 1.093 53 D CA -0.031 54.030 54.000 0.102 0.000 0.845 53 D CB 1.186 42.074 40.800 0.147 0.000 1.124 53 D HN 0.429 nan 8.370 nan 0.000 0.467 54 Y N 0.451 120.860 120.300 0.181 0.000 2.364 54 Y HA 0.486 5.040 4.550 0.007 0.000 0.340 54 Y C 1.198 177.185 175.900 0.145 0.000 0.975 54 Y CA -0.266 57.923 58.100 0.148 0.000 1.089 54 Y CB 2.064 40.605 38.460 0.134 0.000 1.192 54 Y HN 0.654 nan 8.280 nan 0.000 0.454 55 G N 2.032 110.986 108.800 0.258 0.000 2.693 55 G HA2 -0.312 3.652 3.960 0.006 0.000 0.226 55 G HA3 -0.312 3.652 3.960 0.006 0.000 0.226 55 G C 0.630 175.574 174.900 0.073 0.000 1.354 55 G CA -0.010 45.184 45.100 0.157 0.000 0.873 55 G HN 0.857 nan 8.290 nan 0.000 0.562 56 I N -1.110 119.433 120.570 -0.046 0.000 2.454 56 I HA 0.063 4.236 4.170 0.006 0.000 0.254 56 I C 1.740 177.658 176.117 -0.331 0.000 1.156 56 I CA 1.622 62.777 61.300 -0.241 0.000 1.433 56 I CB -0.123 37.612 38.000 -0.441 0.000 1.082 56 I HN 0.350 nan 8.210 nan 0.000 0.432 57 F N 0.996 120.969 119.950 0.037 0.000 2.639 57 F HA 0.259 4.790 4.527 0.006 0.000 0.302 57 F C 0.628 176.573 175.800 0.242 0.000 1.097 57 F CA -0.697 57.311 58.000 0.014 0.000 1.294 57 F CB -0.288 38.699 39.000 -0.021 0.000 1.027 57 F HN -0.016 nan 8.300 nan 0.000 0.550 58 Q N 1.151 121.168 119.800 0.362 0.000 2.417 58 Q HA -0.226 4.117 4.340 0.006 0.000 0.350 58 Q C -0.149 176.155 176.000 0.507 0.000 1.364 58 Q CA 0.682 56.714 55.803 0.382 0.000 1.024 58 Q CB -1.604 27.336 28.738 0.337 0.000 1.235 58 Q HN 0.471 nan 8.270 nan 0.000 0.388 59 I N 1.220 122.078 120.570 0.480 0.000 2.416 59 I HA 0.052 4.225 4.170 0.006 0.000 0.288 59 I C 1.304 177.696 176.117 0.459 0.000 1.051 59 I CA -0.023 61.545 61.300 0.447 0.000 1.375 59 I CB 0.546 38.767 38.000 0.368 0.000 1.407 59 I HN 0.185 nan 8.210 nan 0.000 0.516 60 N N 4.070 123.054 118.700 0.473 0.000 2.513 60 N HA -0.021 4.723 4.740 0.006 0.000 0.268 60 N C 1.023 176.746 175.510 0.355 0.000 1.180 60 N CA 0.001 53.296 53.050 0.409 0.000 0.948 60 N CB 1.144 39.870 38.487 0.399 0.000 1.083 60 N HN 0.715 nan 8.380 nan 0.000 0.455 61 S N 3.288 119.158 115.700 0.282 0.000 2.522 61 S HA -0.068 4.405 4.470 0.006 0.000 0.227 61 S C 1.687 176.282 174.600 -0.008 0.000 0.986 61 S CA 0.264 58.575 58.200 0.184 0.000 0.929 61 S CB 0.086 63.459 63.200 0.289 0.000 0.769 61 S HN 0.725 nan 8.310 nan 0.000 0.529 62 R N -0.169 120.246 120.500 -0.141 0.000 2.080 62 R HA 0.086 4.430 4.340 0.006 0.000 0.222 62 R C 1.332 177.256 176.300 -0.626 0.000 1.107 62 R CA 1.154 56.990 56.100 -0.441 0.000 0.980 62 R CB -0.194 29.678 30.300 -0.714 0.000 0.879 62 R HN 0.515 nan 8.270 nan 0.000 0.439 63 Y N -2.370 117.733 120.300 -0.328 0.000 2.500 63 Y HA 0.143 4.696 4.550 0.005 0.000 0.284 63 Y C 1.290 176.648 175.900 -0.903 0.000 1.118 63 Y CA 0.234 57.878 58.100 -0.761 0.000 1.241 63 Y CB -0.028 37.707 38.460 -1.209 0.000 1.171 63 Y HN 0.054 nan 8.280 nan 0.000 0.540 64 W N -0.874 120.487 121.300 0.101 0.000 2.850 64 W HA 0.243 4.906 4.660 0.005 0.000 0.260 64 W C 0.547 177.055 176.519 -0.019 0.000 1.129 64 W CA 0.042 57.406 57.345 0.031 0.000 1.587 64 W CB -0.268 29.226 29.460 0.056 0.000 1.041 64 W HN -0.082 nan 8.180 nan 0.000 0.614 65 c N 0.322 119.040 118.600 0.197 0.000 2.595 65 c HA 0.718 5.291 4.570 0.006 0.000 0.338 65 c C -0.368 173.722 174.090 -0.000 0.000 1.219 65 c CA -1.171 55.199 56.329 0.068 0.000 1.811 65 c CB 0.879 43.411 42.510 0.037 0.000 2.313 65 c HN 0.243 nan 8.230 nan 0.000 0.499 66 N N 0.736 119.413 118.700 -0.037 0.000 2.408 66 N HA 0.449 5.193 4.740 0.006 0.000 0.280 66 N C -0.031 175.443 175.510 -0.059 0.000 1.002 66 N CA -0.160 52.867 53.050 -0.039 0.000 0.907 66 N CB 1.177 39.648 38.487 -0.028 0.000 1.161 66 N HN 0.864 nan 8.380 nan 0.000 0.488 67 D N 2.079 122.465 120.400 -0.024 0.000 2.469 67 D HA 0.195 4.839 4.640 0.006 0.000 0.213 67 D C 1.119 177.434 176.300 0.024 0.000 1.135 67 D CA 0.251 54.247 54.000 -0.007 0.000 0.834 67 D CB -0.349 40.495 40.800 0.073 0.000 1.009 67 D HN 0.709 nan 8.370 nan 0.000 0.507 68 G N 1.920 110.728 108.800 0.013 0.000 2.196 68 G HA2 -0.407 3.557 3.960 0.006 0.000 0.268 68 G HA3 -0.407 3.557 3.960 0.006 0.000 0.268 68 G C 0.834 175.747 174.900 0.023 0.000 0.975 68 G CA 0.933 46.041 45.100 0.013 0.000 0.648 68 G HN 0.634 nan 8.290 nan 0.000 0.538 69 K N -0.599 119.827 120.400 0.043 0.000 2.469 69 K HA 0.385 4.709 4.320 0.006 0.000 0.204 69 K C -0.071 176.566 176.600 0.061 0.000 1.047 69 K CA 0.127 56.443 56.287 0.049 0.000 1.072 69 K CB 0.629 33.163 32.500 0.058 0.000 0.863 69 K HN 0.167 nan 8.250 nan 0.000 0.530 70 T N 3.550 118.131 114.554 0.045 0.000 2.758 70 T HA 0.339 4.692 4.350 0.006 0.000 0.285 70 T C -2.664 172.023 174.700 -0.020 0.000 0.981 70 T CA -1.635 60.481 62.100 0.027 0.000 0.965 70 T CB 1.598 70.478 68.868 0.020 0.000 0.927 70 T HN -0.003 nan 8.240 nan 0.000 0.448 71 P HA 0.288 nan 4.420 nan 0.000 0.268 71 P C 0.958 178.204 177.300 -0.089 0.000 1.204 71 P CA 0.438 63.512 63.100 -0.044 0.000 0.768 71 P CB 0.325 32.006 31.700 -0.032 0.000 0.842 72 G N 1.869 110.617 108.800 -0.086 0.000 2.249 72 G HA2 -0.133 3.831 3.960 0.006 0.000 0.273 72 G HA3 -0.133 3.831 3.960 0.006 0.000 0.273 72 G C 0.449 175.245 174.900 -0.173 0.000 1.036 72 G CA -0.040 44.989 45.100 -0.118 0.000 0.824 72 G HN 0.836 nan 8.290 nan 0.000 0.504 73 A N -1.156 121.577 122.820 -0.145 0.000 2.462 73 A HA 0.668 4.992 4.320 0.006 0.000 0.243 73 A C 1.367 178.856 177.584 -0.157 0.000 1.076 73 A CA 0.629 52.563 52.037 -0.170 0.000 0.773 73 A CB 0.947 19.884 19.000 -0.105 0.000 1.010 73 A HN 1.016 nan 8.150 nan 0.000 0.493 74 V N 1.498 121.293 119.914 -0.199 0.000 3.307 74 V HA 0.052 4.175 4.120 0.006 0.000 0.244 74 V C 0.956 176.948 176.094 -0.169 0.000 1.196 74 V CA 0.797 62.995 62.300 -0.170 0.000 1.132 74 V CB -1.047 30.653 31.823 -0.205 0.000 0.875 74 V HN 1.050 nan 8.190 nan 0.000 0.468 75 N N 0.565 119.154 118.700 -0.184 0.000 2.727 75 N HA -0.246 4.497 4.740 0.006 0.000 0.251 75 N C 0.809 176.094 175.510 -0.375 0.000 1.040 75 N CA 0.807 53.745 53.050 -0.187 0.000 0.712 75 N CB -0.923 37.487 38.487 -0.127 0.000 0.912 75 N HN 0.546 nan 8.380 nan 0.000 0.545 76 A N -0.714 121.941 122.820 -0.275 0.000 2.019 76 A HA -0.125 4.198 4.320 0.006 0.000 0.219 76 A C 2.370 179.851 177.584 -0.172 0.000 1.164 76 A CA 1.539 53.440 52.037 -0.227 0.000 0.644 76 A CB -0.442 18.507 19.000 -0.084 0.000 0.805 76 A HN 0.682 nan 8.150 nan 0.000 0.449 77 c N -1.966 116.634 118.600 -0.000 0.000 2.562 77 c HA 0.213 4.786 4.570 0.006 0.000 0.266 77 c C 0.629 174.750 174.090 0.052 0.000 1.382 77 c CA 0.168 56.553 56.329 0.092 0.000 1.742 77 c CB -1.832 40.775 42.510 0.162 0.000 1.812 77 c HN 0.810 nan 8.230 nan 0.000 0.559 78 H N -0.859 118.266 119.070 0.091 0.000 2.677 78 H HA -0.139 4.421 4.556 0.006 0.000 0.321 78 H C -0.393 174.960 175.328 0.042 0.000 1.171 78 H CA 0.499 56.579 56.048 0.053 0.000 1.139 78 H CB -1.568 28.221 29.762 0.045 0.000 1.515 78 H HN 0.455 nan 8.280 nan 0.000 0.423 79 L N -0.089 121.174 121.223 0.066 0.000 2.434 79 L HA 0.439 4.783 4.340 0.006 0.000 0.260 79 L C 0.187 177.060 176.870 0.005 0.000 0.983 79 L CA -0.911 53.956 54.840 0.046 0.000 0.820 79 L CB 2.226 44.314 42.059 0.048 0.000 1.361 79 L HN 0.257 nan 8.230 nan 0.000 0.410 80 S N 0.093 115.786 115.700 -0.012 0.000 2.565 80 S HA 0.065 4.538 4.470 0.006 0.000 0.276 80 S C 1.084 175.617 174.600 -0.111 0.000 1.326 80 S CA -0.646 57.523 58.200 -0.052 0.000 1.045 80 S CB 0.957 64.134 63.200 -0.039 0.000 0.918 80 S HN 0.741 nan 8.310 nan 0.000 0.505 81 c N 3.551 122.015 118.600 -0.228 0.000 2.419 81 c HA -0.019 4.555 4.570 0.006 0.000 0.283 81 c C 3.021 176.874 174.090 -0.395 0.000 1.373 81 c CA 0.963 57.005 56.329 -0.479 0.000 1.781 81 c CB -1.849 40.004 42.510 -1.095 0.000 1.886 81 c HN 1.007 nan 8.230 nan 0.000 0.520 82 S N 1.247 116.816 115.700 -0.218 0.000 2.383 82 S HA -0.174 4.300 4.470 0.006 0.000 0.229 82 S C 2.038 176.614 174.600 -0.040 0.000 1.030 82 S CA 1.627 59.773 58.200 -0.090 0.000 1.002 82 S CB -0.280 62.893 63.200 -0.045 0.000 0.829 82 S HN 0.646 nan 8.310 nan 0.000 0.467 83 A N 0.930 123.727 122.820 -0.039 0.000 2.076 83 A HA 0.104 4.427 4.320 0.006 0.000 0.220 83 A C 1.903 179.497 177.584 0.018 0.000 1.160 83 A CA 1.139 53.174 52.037 -0.004 0.000 0.653 83 A CB -0.577 18.424 19.000 0.001 0.000 0.801 83 A HN 0.624 nan 8.150 nan 0.000 0.455 84 L N -1.048 120.185 121.223 0.015 0.000 2.612 84 L HA 0.177 4.521 4.340 0.006 0.000 0.230 84 L C 1.007 177.942 176.870 0.108 0.000 1.140 84 L CA 0.063 54.947 54.840 0.073 0.000 0.896 84 L CB -0.076 42.051 42.059 0.113 0.000 1.065 84 L HN 0.312 nan 8.230 nan 0.000 0.447 85 L N -0.974 120.302 121.223 0.088 0.000 2.808 85 L HA 0.215 4.558 4.340 0.006 0.000 0.246 85 L C 0.624 177.536 176.870 0.070 0.000 1.153 85 L CA -0.124 54.779 54.840 0.105 0.000 0.956 85 L CB 0.263 42.399 42.059 0.128 0.000 1.270 85 L HN 0.279 nan 8.230 nan 0.000 0.528 86 Q N 0.125 119.959 119.800 0.056 0.000 2.382 86 Q HA 0.027 4.371 4.340 0.006 0.000 0.229 86 Q C 0.159 176.191 176.000 0.054 0.000 1.006 86 Q CA -0.410 55.419 55.803 0.044 0.000 0.916 86 Q CB 1.265 30.024 28.738 0.035 0.000 1.235 86 Q HN 0.027 nan 8.270 nan 0.000 0.512 87 D N 0.168 120.588 120.400 0.034 0.000 2.183 87 D HA -0.095 4.548 4.640 0.006 0.000 0.203 87 D C 0.198 176.543 176.300 0.074 0.000 0.969 87 D CA 0.877 54.891 54.000 0.024 0.000 0.842 87 D CB 0.057 40.835 40.800 -0.037 0.000 0.957 87 D HN 0.363 nan 8.370 nan 0.000 0.484 88 N N 1.296 120.031 118.700 0.058 0.000 2.430 88 N HA 0.022 4.766 4.740 0.006 0.000 0.265 88 N C 0.844 176.398 175.510 0.074 0.000 1.100 88 N CA -0.087 53.006 53.050 0.071 0.000 0.961 88 N CB 0.904 39.412 38.487 0.035 0.000 1.075 88 N HN 0.101 nan 8.380 nan 0.000 0.478 89 I N 1.361 121.980 120.570 0.082 0.000 3.810 89 I HA 0.216 4.389 4.170 0.006 0.000 0.322 89 I C 1.563 177.675 176.117 -0.009 0.000 1.288 89 I CA -0.339 60.972 61.300 0.018 0.000 1.143 89 I CB 0.059 38.014 38.000 -0.074 0.000 1.012 89 I HN 0.334 nan 8.210 nan 0.000 0.423 90 A N 1.911 124.730 122.820 -0.003 0.000 1.908 90 A HA -0.223 4.100 4.320 0.006 0.000 0.218 90 A C 1.926 179.497 177.584 -0.021 0.000 1.181 90 A CA 2.281 54.305 52.037 -0.022 0.000 0.627 90 A CB -0.572 18.420 19.000 -0.014 0.000 0.818 90 A HN 0.489 nan 8.150 nan 0.000 0.445 91 D N -0.192 120.208 120.400 0.001 0.000 2.144 91 D HA -0.000 4.643 4.640 0.006 0.000 0.200 91 D C 2.240 178.553 176.300 0.022 0.000 0.978 91 D CA 1.396 55.403 54.000 0.010 0.000 0.833 91 D CB -0.418 40.394 40.800 0.021 0.000 0.961 91 D HN 0.432 nan 8.370 nan 0.000 0.470 92 A N 0.624 123.468 122.820 0.041 0.000 1.902 92 A HA -0.121 4.203 4.320 0.006 0.000 0.217 92 A C 2.516 180.153 177.584 0.089 0.000 1.181 92 A CA 1.041 53.138 52.037 0.101 0.000 0.623 92 A CB -0.683 18.383 19.000 0.109 0.000 0.818 92 A HN 0.138 nan 8.150 nan 0.000 0.443 93 V N -0.225 119.690 119.914 0.002 0.000 2.358 93 V HA -0.221 3.902 4.120 0.006 0.000 0.246 93 V C 3.043 179.000 176.094 -0.228 0.000 1.047 93 V CA 1.837 64.049 62.300 -0.148 0.000 1.035 93 V CB -1.076 30.638 31.823 -0.181 0.000 0.658 93 V HN 0.614 nan 8.190 nan 0.000 0.452 94 A N -1.286 121.451 122.820 -0.137 0.000 1.902 94 A HA -0.286 4.038 4.320 0.006 0.000 0.217 94 A C 2.401 179.925 177.584 -0.101 0.000 1.181 94 A CA 2.112 54.075 52.037 -0.124 0.000 0.623 94 A CB -1.111 17.857 19.000 -0.054 0.000 0.818 94 A HN 0.604 nan 8.150 nan 0.000 0.443 95 c N -0.934 117.634 118.600 -0.053 0.000 2.457 95 c HA 0.235 4.809 4.570 0.006 0.000 0.278 95 c C 3.156 177.174 174.090 -0.120 0.000 1.309 95 c CA 0.930 57.239 56.329 -0.033 0.000 1.735 95 c CB -1.254 41.281 42.510 0.043 0.000 1.992 95 c HN 0.669 nan 8.230 nan 0.000 0.493 96 A N 0.322 123.066 122.820 -0.126 0.000 1.933 96 A HA -0.180 4.144 4.320 0.006 0.000 0.218 96 A C 2.199 179.703 177.584 -0.134 0.000 1.175 96 A CA 1.782 53.737 52.037 -0.136 0.000 0.628 96 A CB -0.548 18.130 19.000 -0.537 0.000 0.814 96 A HN 0.758 nan 8.150 nan 0.000 0.444 97 K N -0.953 119.277 120.400 -0.283 0.000 2.097 97 K HA -0.146 4.177 4.320 0.006 0.000 0.205 97 K C 2.312 178.903 176.600 -0.015 0.000 1.050 97 K CA 1.382 57.496 56.287 -0.288 0.000 0.938 97 K CB -0.113 31.979 32.500 -0.680 0.000 0.718 97 K HN 0.346 nan 8.250 nan 0.000 0.442 98 R N 1.393 121.852 120.500 -0.069 0.000 2.073 98 R HA -0.098 4.246 4.340 0.006 0.000 0.234 98 R C 1.854 178.066 176.300 -0.148 0.000 1.134 98 R CA 1.436 57.527 56.100 -0.016 0.000 0.952 98 R CB -0.858 29.462 30.300 0.032 0.000 0.850 98 R HN -0.047 nan 8.270 nan 0.000 0.433 99 V N 0.853 120.475 119.914 -0.487 0.000 2.282 99 V HA -0.249 3.874 4.120 0.006 0.000 0.249 99 V C 2.242 178.141 176.094 -0.325 0.000 1.057 99 V CA 1.978 63.733 62.300 -0.909 0.000 1.032 99 V CB -0.762 30.376 31.823 -1.142 0.000 0.645 99 V HN 0.471 nan 8.190 nan 0.000 0.447 100 V N -1.623 118.255 119.914 -0.060 0.000 3.510 100 V HA 0.021 4.144 4.120 0.006 0.000 0.270 100 V C 2.039 178.171 176.094 0.064 0.000 1.201 100 V CA 1.165 63.493 62.300 0.046 0.000 1.166 100 V CB -1.025 30.905 31.823 0.179 0.000 0.825 100 V HN 0.429 nan 8.190 nan 0.000 0.484 101 R N 0.203 120.751 120.500 0.080 0.000 2.275 101 R HA 0.135 4.479 4.340 0.006 0.000 0.199 101 R C 0.129 176.459 176.300 0.051 0.000 0.989 101 R CA 0.195 56.343 56.100 0.078 0.000 1.016 101 R CB -0.034 30.336 30.300 0.117 0.000 0.918 101 R HN 0.523 nan 8.270 nan 0.000 0.473 102 D N 0.227 120.657 120.400 0.050 0.000 2.344 102 D HA 0.066 4.710 4.640 0.006 0.000 0.244 102 D C -1.507 174.796 176.300 0.006 0.000 1.134 102 D CA -1.980 52.052 54.000 0.053 0.000 0.930 102 D CB 0.858 41.714 40.800 0.095 0.000 1.175 102 D HN -0.220 nan 8.370 nan 0.000 0.437 103 P HA -0.176 nan 4.420 nan 0.000 0.216 103 P C 1.145 178.424 177.300 -0.036 0.000 1.150 103 P CA 1.267 64.356 63.100 -0.019 0.000 0.843 103 P CB 0.261 31.953 31.700 -0.013 0.000 0.787 104 Q N -0.808 118.968 119.800 -0.041 0.000 2.291 104 Q HA -0.020 4.323 4.340 0.006 0.000 0.206 104 Q C 1.246 177.189 176.000 -0.095 0.000 0.976 104 Q CA 0.984 56.752 55.803 -0.057 0.000 0.875 104 Q CB -0.602 28.101 28.738 -0.058 0.000 0.927 104 Q HN 0.163 nan 8.270 nan 0.000 0.450 105 G N 0.829 109.568 108.800 -0.101 0.000 2.566 105 G HA2 -0.397 3.566 3.960 0.006 0.000 0.280 105 G HA3 -0.397 3.566 3.960 0.006 0.000 0.280 105 G C 0.474 175.265 174.900 -0.182 0.000 1.225 105 G CA 0.144 45.158 45.100 -0.144 0.000 0.966 105 G HN 0.484 nan 8.290 nan 0.000 0.560 106 I N 1.041 121.398 120.570 -0.356 0.000 2.916 106 I HA 0.034 4.207 4.170 0.006 0.000 0.267 106 I C 2.663 178.606 176.117 -0.290 0.000 1.263 106 I CA 1.371 62.404 61.300 -0.446 0.000 1.471 106 I CB -0.148 37.144 38.000 -1.180 0.000 1.089 106 I HN 0.484 nan 8.210 nan 0.000 0.468 107 R N 0.342 120.703 120.500 -0.231 0.000 2.285 107 R HA -0.052 4.291 4.340 0.006 0.000 0.213 107 R C 2.231 178.581 176.300 0.082 0.000 1.068 107 R CA 0.924 57.061 56.100 0.062 0.000 1.004 107 R CB -0.234 30.104 30.300 0.063 0.000 0.873 107 R HN 0.458 nan 8.270 nan 0.000 0.467 108 A N 0.182 122.980 122.820 -0.037 0.000 2.024 108 A HA -0.133 4.190 4.320 0.006 0.000 0.220 108 A C 0.255 177.754 177.584 -0.142 0.000 1.164 108 A CA 0.651 52.579 52.037 -0.181 0.000 0.643 108 A CB -0.165 18.561 19.000 -0.457 0.000 0.806 108 A HN 0.275 nan 8.150 nan 0.000 0.451 109 W N -0.006 121.321 121.300 0.046 0.000 2.316 109 W HA 0.377 5.040 4.660 0.005 0.000 0.308 109 W C 0.669 177.285 176.519 0.160 0.000 1.106 109 W CA -0.769 56.644 57.345 0.112 0.000 1.262 109 W CB 1.234 30.770 29.460 0.128 0.000 1.233 109 W HN -0.021 nan 8.180 nan 0.000 0.447 110 V N 3.757 123.860 119.914 0.314 0.000 2.407 110 V HA -0.316 3.808 4.120 0.006 0.000 0.248 110 V C 2.289 178.505 176.094 0.203 0.000 1.055 110 V CA 2.429 64.857 62.300 0.213 0.000 1.049 110 V CB -1.069 30.836 31.823 0.137 0.000 0.662 110 V HN 0.730 nan 8.190 nan 0.000 0.455 111 A N -0.760 122.212 122.820 0.253 0.000 1.940 111 A HA -0.293 4.030 4.320 0.006 0.000 0.219 111 A C 1.953 179.633 177.584 0.160 0.000 1.176 111 A CA 2.055 54.204 52.037 0.186 0.000 0.631 111 A CB -0.875 18.267 19.000 0.237 0.000 0.814 111 A HN 0.739 nan 8.150 nan 0.000 0.446 112 W N 0.499 121.855 121.300 0.093 0.000 2.381 112 W HA -0.125 4.539 4.660 0.006 0.000 0.301 112 W C 2.413 178.936 176.519 0.007 0.000 1.205 112 W CA 1.845 59.209 57.345 0.033 0.000 1.285 112 W CB -0.155 29.326 29.460 0.035 0.000 1.133 112 W HN 0.231 nan 8.180 nan 0.000 0.521 113 R N -0.070 120.516 120.500 0.143 0.000 2.081 113 R HA -0.183 4.161 4.340 0.006 0.000 0.235 113 R C 1.898 178.083 176.300 -0.191 0.000 1.131 113 R CA 1.789 57.860 56.100 -0.048 0.000 0.960 113 R CB -0.658 29.706 30.300 0.107 0.000 0.856 113 R HN 0.225 nan 8.270 nan 0.000 0.436 114 N N 0.142 118.765 118.700 -0.128 0.000 2.171 114 N HA -0.094 4.649 4.740 0.006 0.000 0.184 114 N C 1.425 176.761 175.510 -0.289 0.000 1.021 114 N CA 1.159 54.104 53.050 -0.175 0.000 0.854 114 N CB -0.000 38.410 38.487 -0.128 0.000 0.994 114 N HN 0.149 nan 8.380 nan 0.000 0.426 115 R N -0.818 119.466 120.500 -0.361 0.000 2.365 115 R HA 0.333 4.676 4.340 0.006 0.000 0.223 115 R C 1.017 177.082 176.300 -0.392 0.000 0.899 115 R CA 0.118 55.914 56.100 -0.507 0.000 1.059 115 R CB -0.138 29.598 30.300 -0.940 0.000 1.086 115 R HN 0.286 nan 8.270 nan 0.000 0.522 116 c N -0.273 118.025 118.600 -0.503 0.000 2.683 116 c HA 0.183 4.757 4.570 0.006 0.000 0.491 116 c C 1.220 174.862 174.090 -0.747 0.000 1.342 116 c CA -0.458 55.533 56.329 -0.563 0.000 2.476 116 c CB 0.032 42.122 42.510 -0.701 0.000 3.150 116 c HN 0.385 nan 8.230 nan 0.000 0.551 117 Q N 2.223 121.306 119.800 -1.195 0.000 2.286 117 Q HA 0.016 4.360 4.340 0.006 0.000 0.290 117 Q C -0.130 175.625 176.000 -0.407 0.000 1.049 117 Q CA 1.021 56.237 55.803 -0.977 0.000 0.923 117 Q CB -0.195 27.987 28.738 -0.928 0.000 1.183 117 Q HN 0.656 nan 8.270 nan 0.000 0.383 118 N N 1.985 120.547 118.700 -0.231 0.000 2.754 118 N HA -0.227 4.516 4.740 0.006 0.000 0.248 118 N C -1.209 174.237 175.510 -0.105 0.000 1.093 118 N CA 0.651 53.631 53.050 -0.117 0.000 0.699 118 N CB -0.420 38.007 38.487 -0.100 0.000 1.016 118 N HN 0.573 nan 8.380 nan 0.000 0.552 119 R N -0.162 120.275 120.500 -0.104 0.000 2.867 119 R HA 0.273 4.617 4.340 0.006 0.000 0.268 119 R C -1.172 175.128 176.300 -0.000 0.000 1.014 119 R CA -0.906 55.159 56.100 -0.058 0.000 0.946 119 R CB 1.032 31.287 30.300 -0.075 0.000 1.208 119 R HN -0.014 nan 8.270 nan 0.000 0.477 120 D N 1.928 122.338 120.400 0.017 0.000 2.359 120 D HA 0.053 4.696 4.640 0.006 0.000 0.250 120 D C 0.704 177.054 176.300 0.083 0.000 1.264 120 D CA -0.070 53.952 54.000 0.037 0.000 0.911 120 D CB 1.083 41.891 40.800 0.012 0.000 1.056 120 D HN 0.372 nan 8.370 nan 0.000 0.499 121 V N 2.114 122.116 119.914 0.146 0.000 3.542 121 V HA 0.261 4.384 4.120 0.006 0.000 0.296 121 V C 1.856 178.108 176.094 0.263 0.000 1.364 121 V CA -0.222 62.267 62.300 0.315 0.000 1.118 121 V CB -0.071 31.973 31.823 0.369 0.000 0.972 121 V HN 0.156 nan 8.190 nan 0.000 0.430 122 R N 2.343 122.912 120.500 0.115 0.000 2.127 122 R HA -0.146 4.197 4.340 0.006 0.000 0.238 122 R C 2.398 178.716 176.300 0.029 0.000 1.134 122 R CA 2.091 58.239 56.100 0.081 0.000 0.975 122 R CB -0.841 29.487 30.300 0.046 0.000 0.865 122 R HN 0.907 nan 8.270 nan 0.000 0.447 123 Q N -1.134 118.616 119.800 -0.084 0.000 2.152 123 Q HA -0.234 4.109 4.340 0.006 0.000 0.206 123 Q C 1.163 177.063 176.000 -0.167 0.000 0.985 123 Q CA 1.790 57.486 55.803 -0.178 0.000 0.863 123 Q CB -0.656 27.884 28.738 -0.330 0.000 0.904 123 Q HN 0.380 nan 8.270 nan 0.000 0.422 124 Y N 1.315 121.666 120.300 0.086 0.000 2.333 124 Y HA -0.111 4.442 4.550 0.005 0.000 0.290 124 Y C 2.289 178.229 175.900 0.066 0.000 1.144 124 Y CA 1.267 59.424 58.100 0.095 0.000 1.228 124 Y CB -0.002 38.538 38.460 0.134 0.000 0.985 124 Y HN 0.252 nan 8.280 nan 0.000 0.542 125 V N -3.600 116.417 119.914 0.172 0.000 3.528 125 V HA 0.199 4.322 4.120 0.006 0.000 0.294 125 V C 0.379 176.510 176.094 0.061 0.000 1.404 125 V CA -0.367 61.998 62.300 0.109 0.000 1.065 125 V CB -0.189 31.702 31.823 0.113 0.000 0.904 125 V HN -0.030 nan 8.190 nan 0.000 0.435 126 Q N 2.015 121.841 119.800 0.042 0.000 2.274 126 Q HA 0.365 4.708 4.340 0.006 0.000 0.280 126 Q C 1.443 177.452 176.000 0.016 0.000 1.047 126 Q CA 1.398 57.214 55.803 0.021 0.000 0.907 126 Q CB 0.525 29.265 28.738 0.003 0.000 1.171 126 Q HN 0.986 nan 8.270 nan 0.000 0.381 127 G N 1.943 110.751 108.800 0.014 0.000 2.162 127 G HA2 -0.325 3.639 3.960 0.006 0.000 0.260 127 G HA3 -0.325 3.639 3.960 0.006 0.000 0.260 127 G C 0.793 175.699 174.900 0.010 0.000 0.976 127 G CA 0.250 45.356 45.100 0.010 0.000 0.655 127 G HN 0.665 nan 8.290 nan 0.000 0.533 128 c N 0.313 118.922 118.600 0.014 0.000 2.594 128 c HA 0.529 5.103 4.570 0.006 0.000 0.265 128 c C 2.341 176.438 174.090 0.011 0.000 1.351 128 c CA 0.766 57.101 56.329 0.010 0.000 1.744 128 c CB -0.897 41.620 42.510 0.012 0.000 1.890 128 c HN 2.090 nan 8.230 nan 0.000 0.551 129 G N 1.119 109.927 108.800 0.014 0.000 2.160 129 G HA2 -0.147 3.816 3.960 0.006 0.000 0.244 129 G HA3 -0.147 3.816 3.960 0.006 0.000 0.244 129 G C 0.007 174.916 174.900 0.016 0.000 1.022 129 G CA 0.569 45.677 45.100 0.013 0.000 0.741 129 G HN 0.939 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.927 119.914 0.022 0.000 2.409 130 V HA 0.000 4.123 4.120 0.006 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