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 1b5v_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE ATDYGIFQIN 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 0.000 176.575 176.600 -0.041 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 1 K CB 0.000 32.369 32.500 -0.218 0.000 1.064 2 V N 4.740 124.620 119.914 -0.056 0.000 2.311 2 V HA 0.405 4.527 4.120 0.004 0.000 0.275 2 V C -0.332 175.769 176.094 0.011 0.000 1.022 2 V CA -0.590 61.733 62.300 0.039 0.000 0.830 2 V CB 0.252 32.096 31.823 0.036 0.000 1.012 2 V HN 0.564 nan 8.190 nan 0.000 0.452 3 F N 2.871 122.831 119.950 0.017 0.000 2.459 3 F HA 0.266 4.795 4.527 0.003 0.000 0.346 3 F C 1.260 177.035 175.800 -0.041 0.000 1.128 3 F CA 0.075 58.050 58.000 -0.042 0.000 1.268 3 F CB 0.670 39.596 39.000 -0.123 0.000 1.161 3 F HN 0.448 nan 8.300 nan 0.000 0.583 4 E N 2.406 122.673 120.200 0.113 0.000 2.319 4 E HA 0.157 4.510 4.350 0.004 0.000 0.268 4 E C 0.953 177.513 176.600 -0.066 0.000 1.050 4 E CA -0.532 55.896 56.400 0.047 0.000 0.878 4 E CB 1.133 30.847 29.700 0.022 0.000 1.066 4 E HN 0.610 nan 8.360 nan 0.000 0.406 5 R N 1.401 121.829 120.500 -0.120 0.000 2.154 5 R HA -0.233 4.109 4.340 0.004 0.000 0.236 5 R C 1.961 178.150 176.300 -0.185 0.000 1.121 5 R CA 2.645 58.584 56.100 -0.269 0.000 0.915 5 R CB -0.550 29.730 30.300 -0.033 0.000 0.856 5 R HN 0.645 nan 8.270 nan 0.000 0.431 6 c N 0.526 119.086 118.600 -0.068 0.000 2.422 6 c HA -0.068 4.505 4.570 0.004 0.000 0.279 6 c C 2.576 176.649 174.090 -0.029 0.000 1.305 6 c CA 0.919 57.225 56.329 -0.037 0.000 1.757 6 c CB -1.016 41.488 42.510 -0.010 0.000 1.962 6 c HN 0.677 nan 8.230 nan 0.000 0.499 7 E N 0.686 120.885 120.200 -0.001 0.000 2.051 7 E HA -0.247 4.105 4.350 0.004 0.000 0.192 7 E C 2.065 178.699 176.600 0.057 0.000 0.991 7 E CA 1.206 57.645 56.400 0.066 0.000 0.799 7 E CB -0.222 29.559 29.700 0.134 0.000 0.748 7 E HN 0.501 nan 8.360 nan 0.000 0.449 8 L N 1.057 122.249 121.223 -0.051 0.000 2.046 8 L HA -0.098 4.244 4.340 0.004 0.000 0.208 8 L C 2.356 179.079 176.870 -0.246 0.000 1.077 8 L CA 2.204 56.833 54.840 -0.353 0.000 0.747 8 L CB -0.865 40.834 42.059 -0.600 0.000 0.896 8 L HN 0.212 nan 8.230 nan 0.000 0.432 9 A N -0.234 122.491 122.820 -0.159 0.000 1.873 9 A HA -0.267 4.056 4.320 0.004 0.000 0.218 9 A C 2.415 179.964 177.584 -0.057 0.000 1.193 9 A CA 2.147 54.136 52.037 -0.080 0.000 0.629 9 A CB -0.612 18.369 19.000 -0.032 0.000 0.826 9 A HN 0.528 nan 8.150 nan 0.000 0.447 10 R N -1.158 119.316 120.500 -0.042 0.000 2.096 10 R HA -0.078 4.265 4.340 0.004 0.000 0.235 10 R C 2.289 178.566 176.300 -0.038 0.000 1.127 10 R CA 1.715 57.800 56.100 -0.024 0.000 0.968 10 R CB -0.816 29.480 30.300 -0.006 0.000 0.861 10 R HN 0.552 nan 8.270 nan 0.000 0.440 11 T N 1.843 116.364 114.554 -0.055 0.000 2.708 11 T HA -0.087 4.266 4.350 0.004 0.000 0.266 11 T C 1.925 176.558 174.700 -0.111 0.000 1.037 11 T CA 1.043 63.103 62.100 -0.068 0.000 1.146 11 T CB -0.146 68.676 68.868 -0.077 0.000 0.865 11 T HN 0.129 nan 8.240 nan 0.000 0.435 12 L N 0.558 121.690 121.223 -0.152 0.000 2.083 12 L HA -0.090 4.253 4.340 0.004 0.000 0.209 12 L C 2.699 179.494 176.870 -0.126 0.000 1.083 12 L CA 1.348 56.087 54.840 -0.168 0.000 0.752 12 L CB -0.470 41.489 42.059 -0.167 0.000 0.899 12 L HN 0.237 nan 8.230 nan 0.000 0.433 13 K N 0.466 120.822 120.400 -0.072 0.000 2.057 13 K HA -0.232 4.091 4.320 0.004 0.000 0.207 13 K C 2.309 178.885 176.600 -0.039 0.000 1.049 13 K CA 1.370 57.635 56.287 -0.037 0.000 0.931 13 K CB -0.027 32.466 32.500 -0.011 0.000 0.714 13 K HN 0.065 nan 8.250 nan 0.000 0.440 14 R N 0.315 120.789 120.500 -0.043 0.000 2.148 14 R HA -0.015 4.328 4.340 0.004 0.000 0.227 14 R C 1.532 177.803 176.300 -0.049 0.000 1.103 14 R CA 0.949 57.029 56.100 -0.035 0.000 0.983 14 R CB -0.007 30.277 30.300 -0.026 0.000 0.874 14 R HN 0.221 nan 8.270 nan 0.000 0.451 15 L N -0.184 120.991 121.223 -0.081 0.000 2.627 15 L HA 0.232 4.575 4.340 0.004 0.000 0.232 15 L C 0.879 177.671 176.870 -0.129 0.000 1.150 15 L CA 0.370 55.145 54.840 -0.108 0.000 0.917 15 L CB 0.382 42.354 42.059 -0.146 0.000 1.104 15 L HN 0.461 nan 8.230 nan 0.000 0.445 16 G N -0.243 108.506 108.800 -0.086 0.000 2.176 16 G HA2 -0.288 3.674 3.960 0.004 0.000 0.252 16 G HA3 -0.288 3.674 3.960 0.004 0.000 0.252 16 G C 0.800 175.660 174.900 -0.065 0.000 1.024 16 G CA 0.247 45.319 45.100 -0.046 0.000 0.755 16 G HN 0.164 nan 8.290 nan 0.000 0.507 17 M N -0.011 119.494 119.600 -0.160 0.000 2.476 17 M HA 0.133 4.615 4.480 0.004 0.000 0.262 17 M C 0.930 177.273 176.300 0.072 0.000 1.111 17 M CA 0.270 55.412 55.300 -0.263 0.000 1.127 17 M CB -0.523 31.681 32.600 -0.659 0.000 1.376 17 M HN 0.276 nan 8.290 nan 0.000 0.465 18 D N 1.137 121.593 120.400 0.092 0.000 2.349 18 D HA 0.312 4.955 4.640 0.004 0.000 0.266 18 D C 1.141 177.549 176.300 0.180 0.000 1.293 18 D CA 1.255 55.354 54.000 0.164 0.000 0.926 18 D CB 0.086 40.945 40.800 0.099 0.000 1.090 18 D HN 0.565 nan 8.370 nan 0.000 0.502 19 G N 3.595 112.530 108.800 0.225 0.000 2.141 19 G HA2 -0.325 3.637 3.960 0.004 0.000 0.242 19 G HA3 -0.325 3.637 3.960 0.004 0.000 0.242 19 G C 0.197 175.192 174.900 0.159 0.000 0.982 19 G CA 0.095 45.284 45.100 0.149 0.000 0.662 19 G HN 0.590 nan 8.290 nan 0.000 0.527 20 Y N 2.415 122.823 120.300 0.180 0.000 2.605 20 Y HA 0.389 4.942 4.550 0.004 0.000 0.336 20 Y C 1.483 177.466 175.900 0.139 0.000 1.111 20 Y CA 0.276 58.468 58.100 0.154 0.000 1.422 20 Y CB 0.327 38.887 38.460 0.167 0.000 1.193 20 Y HN 0.337 nan 8.280 nan 0.000 0.526 21 R N 4.197 124.417 120.500 -0.467 0.000 3.525 21 R HA -0.210 4.133 4.340 0.004 0.000 0.276 21 R C 1.009 177.229 176.300 -0.134 0.000 1.116 21 R CA 0.950 56.864 56.100 -0.311 0.000 0.745 21 R CB -2.164 27.985 30.300 -0.252 0.000 1.185 21 R HN 1.399 nan 8.270 nan 0.000 0.454 22 G N -0.511 108.237 108.800 -0.088 0.000 2.184 22 G HA2 -0.329 3.633 3.960 0.004 0.000 0.264 22 G HA3 -0.329 3.633 3.960 0.004 0.000 0.264 22 G C 0.286 175.151 174.900 -0.058 0.000 0.975 22 G CA 0.391 45.455 45.100 -0.059 0.000 0.642 22 G HN 0.430 nan 8.290 nan 0.000 0.536 23 I N 2.632 123.177 120.570 -0.043 0.000 2.297 23 I HA 0.376 4.548 4.170 0.004 0.000 0.291 23 I C 1.196 177.316 176.117 0.005 0.000 1.033 23 I CA -0.181 61.022 61.300 -0.162 0.000 1.253 23 I CB 1.345 39.057 38.000 -0.480 0.000 1.396 23 I HN 0.321 nan 8.210 nan 0.000 0.476 24 S N 5.611 121.307 115.700 -0.007 0.000 2.584 24 S HA 0.085 4.557 4.470 0.004 0.000 0.270 24 S C 1.014 175.732 174.600 0.197 0.000 1.346 24 S CA -0.668 57.592 58.200 0.100 0.000 1.018 24 S CB 1.238 64.487 63.200 0.080 0.000 0.899 24 S HN 0.611 nan 8.310 nan 0.000 0.542 25 L N 2.570 123.944 121.223 0.252 0.000 2.043 25 L HA -0.035 4.307 4.340 0.004 0.000 0.212 25 L C 2.656 179.676 176.870 0.251 0.000 1.075 25 L CA 2.518 57.538 54.840 0.300 0.000 0.752 25 L CB -1.595 40.568 42.059 0.173 0.000 0.891 25 L HN 0.969 nan 8.230 nan 0.000 0.432 26 A N -0.796 122.136 122.820 0.187 0.000 1.978 26 A HA -0.230 4.093 4.320 0.004 0.000 0.220 26 A C 2.120 179.798 177.584 0.156 0.000 1.170 26 A CA 1.917 54.072 52.037 0.197 0.000 0.636 26 A CB -0.747 18.375 19.000 0.204 0.000 0.810 26 A HN 0.660 nan 8.150 nan 0.000 0.448 27 N N -1.329 117.438 118.700 0.111 0.000 2.216 27 N HA -0.136 4.606 4.740 0.004 0.000 0.183 27 N C 1.586 177.100 175.510 0.006 0.000 1.017 27 N CA 1.193 54.292 53.050 0.082 0.000 0.861 27 N CB -0.311 38.170 38.487 -0.010 0.000 0.986 27 N HN 0.780 nan 8.380 nan 0.000 0.428 28 W N 1.160 122.456 121.300 -0.007 0.000 2.388 28 W HA 0.040 4.702 4.660 0.003 0.000 0.294 28 W C 2.380 178.909 176.519 0.018 0.000 1.212 28 W CA 0.155 57.463 57.345 -0.062 0.000 1.271 28 W CB -0.101 29.313 29.460 -0.076 0.000 1.126 28 W HN -0.013 nan 8.180 nan 0.000 0.535 29 M N -0.920 118.821 119.600 0.236 0.000 2.175 29 M HA -0.184 4.299 4.480 0.004 0.000 0.264 29 M C 2.160 178.412 176.300 -0.079 0.000 1.063 29 M CA 1.152 56.531 55.300 0.133 0.000 1.119 29 M CB -1.852 30.836 32.600 0.146 0.000 1.377 29 M HN 0.189 nan 8.290 nan 0.000 0.415 30 c N 0.502 118.893 118.600 -0.348 0.000 2.440 30 c HA -0.131 4.442 4.570 0.004 0.000 0.278 30 c C 2.781 176.837 174.090 -0.057 0.000 1.295 30 c CA 0.645 56.602 56.329 -0.619 0.000 1.738 30 c CB -1.197 41.049 42.510 -0.439 0.000 1.987 30 c HN 0.504 nan 8.230 nan 0.000 0.492 31 L N 2.082 123.347 121.223 0.070 0.000 1.994 31 L HA 0.077 4.419 4.340 0.004 0.000 0.208 31 L C 2.685 179.603 176.870 0.080 0.000 1.071 31 L CA 2.692 57.583 54.840 0.084 0.000 0.745 31 L CB -1.095 40.919 42.059 -0.074 0.000 0.892 31 L HN 0.320 nan 8.230 nan 0.000 0.431 32 A N -0.456 122.466 122.820 0.171 0.000 1.940 32 A HA -0.280 4.042 4.320 0.004 0.000 0.219 32 A C 2.319 179.855 177.584 -0.081 0.000 1.176 32 A CA 2.085 54.166 52.037 0.074 0.000 0.631 32 A CB -0.690 18.362 19.000 0.088 0.000 0.814 32 A HN 0.507 nan 8.150 nan 0.000 0.446 33 K N -0.752 119.539 120.400 -0.181 0.000 2.009 33 K HA -0.189 4.134 4.320 0.004 0.000 0.210 33 K C 1.562 177.772 176.600 -0.650 0.000 1.049 33 K CA 2.104 57.964 56.287 -0.713 0.000 0.929 33 K CB -0.673 31.456 32.500 -0.619 0.000 0.714 33 K HN 0.633 nan 8.250 nan 0.000 0.440 34 W N 0.902 122.113 121.300 -0.147 0.000 2.658 34 W HA 0.082 4.743 4.660 0.001 0.000 0.263 34 W C 2.062 178.549 176.519 -0.054 0.000 1.274 34 W CA 0.171 57.465 57.345 -0.085 0.000 1.343 34 W CB 0.276 29.704 29.460 -0.054 0.000 1.106 34 W HN 0.114 nan 8.180 nan 0.000 0.615 35 E N -0.334 119.932 120.200 0.111 0.000 2.076 35 E HA -0.093 4.259 4.350 0.004 0.000 0.190 35 E C 1.932 178.556 176.600 0.039 0.000 0.979 35 E CA 1.773 58.231 56.400 0.097 0.000 0.807 35 E CB -0.348 29.394 29.700 0.069 0.000 0.761 35 E HN 0.315 nan 8.360 nan 0.000 0.454 36 S N -2.466 113.207 115.700 -0.045 0.000 2.744 36 S HA 0.326 4.798 4.470 0.004 0.000 0.265 36 S C 1.286 175.808 174.600 -0.129 0.000 1.065 36 S CA 0.420 58.587 58.200 -0.055 0.000 1.191 36 S CB 1.128 64.305 63.200 -0.038 0.000 1.150 36 S HN 0.237 nan 8.310 nan 0.000 0.646 37 G N 1.411 110.040 108.800 -0.285 0.000 2.182 37 G HA2 -0.270 3.693 3.960 0.004 0.000 0.248 37 G HA3 -0.270 3.693 3.960 0.004 0.000 0.248 37 G C 0.230 174.933 174.900 -0.328 0.000 1.042 37 G CA 0.005 44.831 45.100 -0.457 0.000 0.775 37 G HN 0.916 nan 8.290 nan 0.000 0.501 38 Y N -3.053 117.194 120.300 -0.088 0.000 4.272 38 Y HA -0.190 4.363 4.550 0.005 0.000 0.232 38 Y C 0.759 176.679 175.900 0.033 0.000 1.149 38 Y CA 0.361 58.431 58.100 -0.049 0.000 1.961 38 Y CB -2.257 36.211 38.460 0.015 0.000 1.611 38 Y HN 0.702 nan 8.280 nan 0.000 0.682 39 N N 0.843 119.601 118.700 0.098 0.000 2.444 39 N HA 0.308 5.050 4.740 0.004 0.000 0.262 39 N C 1.007 176.551 175.510 0.057 0.000 0.974 39 N CA 0.363 53.461 53.050 0.079 0.000 0.933 39 N CB 1.241 39.747 38.487 0.032 0.000 1.137 39 N HN 0.238 nan 8.380 nan 0.000 0.498 40 T N 1.215 115.821 114.554 0.086 0.000 2.995 40 T HA -0.125 4.227 4.350 0.004 0.000 0.269 40 T C 1.281 176.021 174.700 0.067 0.000 1.091 40 T CA 0.892 63.032 62.100 0.067 0.000 1.128 40 T CB -0.076 68.853 68.868 0.101 0.000 0.891 40 T HN 0.657 nan 8.240 nan 0.000 0.492 41 R N 1.448 121.984 120.500 0.061 0.000 2.388 41 R HA 0.638 4.981 4.340 0.004 0.000 0.247 41 R C 0.670 177.012 176.300 0.070 0.000 0.931 41 R CA 0.011 56.153 56.100 0.070 0.000 1.082 41 R CB -0.366 29.965 30.300 0.052 0.000 1.135 41 R HN 0.296 nan 8.270 nan 0.000 0.525 42 A N 1.322 124.178 122.820 0.060 0.000 2.492 42 A HA 0.372 4.694 4.320 0.004 0.000 0.254 42 A C 0.083 177.699 177.584 0.055 0.000 1.091 42 A CA 0.233 52.298 52.037 0.048 0.000 0.768 42 A CB 0.072 19.093 19.000 0.033 0.000 1.028 42 A HN 0.530 nan 8.150 nan 0.000 0.498 43 T N 0.079 114.645 114.554 0.021 0.000 2.900 43 T HA 0.660 5.012 4.350 0.004 0.000 0.295 43 T C -0.826 173.845 174.700 -0.048 0.000 1.044 43 T CA -0.884 61.181 62.100 -0.059 0.000 0.995 43 T CB 1.543 70.352 68.868 -0.099 0.000 1.072 43 T HN 0.512 nan 8.240 nan 0.000 0.473 44 N N 0.864 119.514 118.700 -0.084 0.000 2.558 44 N HA 0.358 5.100 4.740 0.004 0.000 0.285 44 N C -1.969 173.541 175.510 0.000 0.000 1.112 44 N CA -0.601 52.444 53.050 -0.010 0.000 0.857 44 N CB 1.147 39.646 38.487 0.019 0.000 1.376 44 N HN 0.743 nan 8.380 nan 0.000 0.526 45 Y N 2.776 123.028 120.300 -0.080 0.000 2.319 45 Y HA 0.411 4.963 4.550 0.003 0.000 0.328 45 Y C -0.443 175.445 175.900 -0.021 0.000 1.133 45 Y CA -0.314 57.748 58.100 -0.062 0.000 1.265 45 Y CB 0.668 39.100 38.460 -0.048 0.000 1.218 45 Y HN 0.442 nan 8.280 nan 0.000 0.508 46 N N 5.826 124.117 118.700 -0.681 0.000 2.546 46 N HA 0.264 5.007 4.740 0.004 0.000 0.238 46 N C 0.261 175.269 175.510 -0.837 0.000 0.984 46 N CA 0.231 52.975 53.050 -0.511 0.000 0.935 46 N CB 1.788 40.117 38.487 -0.263 0.000 1.122 46 N HN 0.874 nan 8.380 nan 0.000 0.510 47 A N 2.179 124.650 122.820 -0.582 0.000 1.972 47 A HA -0.076 4.246 4.320 0.004 0.000 0.219 47 A C 2.051 179.536 177.584 -0.165 0.000 1.169 47 A CA 1.849 53.705 52.037 -0.303 0.000 0.635 47 A CB -0.579 18.445 19.000 0.039 0.000 0.810 47 A HN 0.642 nan 8.150 nan 0.000 0.446 48 G N -0.050 108.664 108.800 -0.144 0.000 2.471 48 G HA2 -0.125 3.837 3.960 0.004 0.000 0.219 48 G HA3 -0.125 3.837 3.960 0.004 0.000 0.219 48 G C 0.950 175.803 174.900 -0.078 0.000 1.125 48 G CA 1.445 46.498 45.100 -0.078 0.000 0.775 48 G HN 0.718 nan 8.290 nan 0.000 0.548 49 D N -2.029 118.294 120.400 -0.129 0.000 2.516 49 D HA 0.026 4.668 4.640 0.004 0.000 0.241 49 D C 1.127 177.371 176.300 -0.093 0.000 1.246 49 D CA -0.378 53.568 54.000 -0.089 0.000 0.808 49 D CB -0.232 40.529 40.800 -0.066 0.000 1.147 49 D HN 0.228 nan 8.370 nan 0.000 0.527 50 R N -0.722 119.682 120.500 -0.160 0.000 3.989 50 R HA -0.129 4.213 4.340 0.004 0.000 0.377 50 R C 0.055 176.381 176.300 0.043 0.000 1.158 50 R CA 0.963 57.054 56.100 -0.015 0.000 1.035 50 R CB -2.365 27.993 30.300 0.097 0.000 1.557 50 R HN 0.367 nan 8.270 nan 0.000 0.551 51 A N 0.576 123.345 122.820 -0.085 0.000 2.320 51 A HA 0.740 5.062 4.320 0.004 0.000 0.334 51 A C 0.151 177.736 177.584 0.002 0.000 1.147 51 A CA -0.200 51.842 52.037 0.009 0.000 0.820 51 A CB 1.406 20.395 19.000 -0.019 0.000 1.218 51 A HN 0.084 nan 8.150 nan 0.000 0.482 52 T N 1.364 115.975 114.554 0.094 0.000 2.863 52 T HA 0.485 4.837 4.350 0.004 0.000 0.285 52 T C -1.334 173.294 174.700 -0.119 0.000 1.009 52 T CA -0.508 61.563 62.100 -0.050 0.000 0.989 52 T CB 1.267 70.031 68.868 -0.173 0.000 1.004 52 T HN 0.594 nan 8.240 nan 0.000 0.455 53 D N 1.842 122.152 120.400 -0.150 0.000 2.232 53 D HA 0.346 4.989 4.640 0.004 0.000 0.242 53 D C -0.877 175.368 176.300 -0.092 0.000 1.093 53 D CA -0.034 53.983 54.000 0.028 0.000 0.845 53 D CB 1.050 41.917 40.800 0.112 0.000 1.124 53 D HN 0.436 nan 8.370 nan 0.000 0.467 54 Y N 0.492 120.901 120.300 0.182 0.000 2.393 54 Y HA 0.497 5.051 4.550 0.005 0.000 0.341 54 Y C 1.248 177.230 175.900 0.138 0.000 0.988 54 Y CA -0.360 57.828 58.100 0.147 0.000 1.078 54 Y CB 2.046 40.587 38.460 0.136 0.000 1.203 54 Y HN 0.643 nan 8.280 nan 0.000 0.453 55 G N 2.028 110.977 108.800 0.250 0.000 2.693 55 G HA2 -0.308 3.654 3.960 0.004 0.000 0.226 55 G HA3 -0.308 3.654 3.960 0.004 0.000 0.226 55 G C 0.685 175.611 174.900 0.043 0.000 1.354 55 G CA -0.015 45.167 45.100 0.137 0.000 0.873 55 G HN 0.854 nan 8.290 nan 0.000 0.562 56 I N -1.006 119.508 120.570 -0.094 0.000 2.335 56 I HA -0.045 4.128 4.170 0.004 0.000 0.251 56 I C 1.975 177.848 176.117 -0.407 0.000 1.129 56 I CA 1.908 63.024 61.300 -0.306 0.000 1.402 56 I CB -0.142 37.551 38.000 -0.512 0.000 1.069 56 I HN 0.373 nan 8.210 nan 0.000 0.424 57 F N 0.657 120.632 119.950 0.042 0.000 2.695 57 F HA 0.226 4.755 4.527 0.005 0.000 0.303 57 F C 0.739 176.644 175.800 0.176 0.000 1.091 57 F CA -0.500 57.497 58.000 -0.005 0.000 1.300 57 F CB -0.251 38.748 39.000 -0.002 0.000 1.071 57 F HN 0.003 nan 8.300 nan 0.000 0.578 58 Q N 1.055 121.047 119.800 0.320 0.000 2.443 58 Q HA -0.215 4.128 4.340 0.004 0.000 0.337 58 Q C -0.189 176.109 176.000 0.496 0.000 1.401 58 Q CA 0.587 56.598 55.803 0.347 0.000 0.943 58 Q CB -1.770 27.142 28.738 0.290 0.000 1.177 58 Q HN 0.458 nan 8.270 nan 0.000 0.394 59 I N 1.185 122.048 120.570 0.488 0.000 2.496 59 I HA 0.059 4.232 4.170 0.004 0.000 0.285 59 I C 1.338 177.744 176.117 0.481 0.000 1.080 59 I CA -0.055 61.528 61.300 0.472 0.000 1.404 59 I CB 0.592 38.826 38.000 0.390 0.000 1.403 59 I HN 0.183 nan 8.210 nan 0.000 0.539 60 N N 4.123 123.134 118.700 0.518 0.000 2.513 60 N HA -0.033 4.710 4.740 0.004 0.000 0.268 60 N C 0.952 176.699 175.510 0.396 0.000 1.180 60 N CA 0.002 53.323 53.050 0.452 0.000 0.948 60 N CB 1.126 39.880 38.487 0.445 0.000 1.083 60 N HN 0.714 nan 8.380 nan 0.000 0.455 61 S N 3.294 119.185 115.700 0.318 0.000 2.607 61 S HA -0.039 4.434 4.470 0.004 0.000 0.224 61 S C 1.627 176.236 174.600 0.016 0.000 0.969 61 S CA 0.168 58.507 58.200 0.231 0.000 0.927 61 S CB 0.068 63.486 63.200 0.364 0.000 0.772 61 S HN 0.718 nan 8.310 nan 0.000 0.533 62 R N -0.400 120.026 120.500 -0.124 0.000 2.100 62 R HA 0.116 4.459 4.340 0.004 0.000 0.220 62 R C 1.074 176.926 176.300 -0.747 0.000 1.091 62 R CA 1.130 56.953 56.100 -0.460 0.000 0.986 62 R CB -0.049 29.849 30.300 -0.670 0.000 0.888 62 R HN 0.545 nan 8.270 nan 0.000 0.444 63 Y N -2.869 117.204 120.300 -0.378 0.000 2.589 63 Y HA 0.170 4.722 4.550 0.004 0.000 0.271 63 Y C 1.201 176.543 175.900 -0.930 0.000 1.107 63 Y CA -0.238 57.366 58.100 -0.827 0.000 1.273 63 Y CB 0.021 37.625 38.460 -1.427 0.000 1.266 63 Y HN 0.026 nan 8.280 nan 0.000 0.504 64 W N -0.360 121.011 121.300 0.118 0.000 2.728 64 W HA 0.243 4.905 4.660 0.004 0.000 0.270 64 W C 0.665 177.189 176.519 0.008 0.000 1.150 64 W CA 0.169 57.544 57.345 0.050 0.000 1.518 64 W CB -0.286 29.217 29.460 0.073 0.000 1.069 64 W HN -0.052 nan 8.180 nan 0.000 0.590 65 c N 0.151 118.878 118.600 0.210 0.000 2.771 65 c HA 0.707 5.280 4.570 0.004 0.000 0.333 65 c C -0.405 173.703 174.090 0.029 0.000 1.267 65 c CA -1.212 55.173 56.329 0.093 0.000 1.721 65 c CB 0.934 43.479 42.510 0.058 0.000 2.222 65 c HN 0.240 nan 8.230 nan 0.000 0.485 66 N N 0.690 119.386 118.700 -0.006 0.000 2.417 66 N HA 0.429 5.171 4.740 0.004 0.000 0.274 66 N C -0.080 175.408 175.510 -0.036 0.000 0.987 66 N CA -0.178 52.865 53.050 -0.011 0.000 0.912 66 N CB 1.123 39.611 38.487 0.002 0.000 1.177 66 N HN 0.850 nan 8.380 nan 0.000 0.490 67 D N 2.141 122.540 120.400 -0.002 0.000 2.433 67 D HA 0.204 4.846 4.640 0.004 0.000 0.211 67 D C 1.160 177.480 176.300 0.034 0.000 1.114 67 D CA 0.264 54.269 54.000 0.009 0.000 0.837 67 D CB -0.289 40.573 40.800 0.104 0.000 0.984 67 D HN 0.699 nan 8.370 nan 0.000 0.505 68 G N 1.827 110.642 108.800 0.025 0.000 2.220 68 G HA2 -0.407 3.555 3.960 0.004 0.000 0.269 68 G HA3 -0.407 3.555 3.960 0.004 0.000 0.269 68 G C 0.885 175.803 174.900 0.029 0.000 0.977 68 G CA 0.842 45.955 45.100 0.021 0.000 0.634 68 G HN 0.627 nan 8.290 nan 0.000 0.539 69 K N -0.509 119.921 120.400 0.050 0.000 2.447 69 K HA 0.378 4.700 4.320 0.004 0.000 0.205 69 K C 0.021 176.660 176.600 0.066 0.000 1.059 69 K CA 0.228 56.547 56.287 0.054 0.000 1.065 69 K CB 0.599 33.133 32.500 0.057 0.000 0.885 69 K HN 0.172 nan 8.250 nan 0.000 0.545 70 T N 3.914 118.502 114.554 0.056 0.000 2.749 70 T HA 0.315 4.668 4.350 0.004 0.000 0.287 70 T C -2.637 172.056 174.700 -0.012 0.000 0.970 70 T CA -1.576 60.546 62.100 0.035 0.000 0.980 70 T CB 1.459 70.344 68.868 0.028 0.000 0.924 70 T HN 0.016 nan 8.240 nan 0.000 0.456 71 P HA 0.264 nan 4.420 nan 0.000 0.268 71 P C 0.944 178.200 177.300 -0.073 0.000 1.204 71 P CA 0.332 63.412 63.100 -0.034 0.000 0.768 71 P CB 0.311 31.998 31.700 -0.023 0.000 0.842 72 G N 2.102 110.860 108.800 -0.069 0.000 2.305 72 G HA2 -0.130 3.833 3.960 0.004 0.000 0.287 72 G HA3 -0.130 3.833 3.960 0.004 0.000 0.287 72 G C 0.394 175.201 174.900 -0.154 0.000 1.036 72 G CA 0.028 45.072 45.100 -0.093 0.000 0.887 72 G HN 0.833 nan 8.290 nan 0.000 0.505 73 A N -0.647 122.090 122.820 -0.137 0.000 2.366 73 A HA 0.736 5.058 4.320 0.004 0.000 0.272 73 A C 0.708 178.204 177.584 -0.146 0.000 1.135 73 A CA 0.236 52.165 52.037 -0.180 0.000 0.804 73 A CB 0.909 19.841 19.000 -0.113 0.000 1.064 73 A HN 1.837 nan 8.150 nan 0.000 0.499 74 V N 0.880 120.676 119.914 -0.198 0.000 2.547 74 V HA 0.585 4.707 4.120 0.004 0.000 0.299 74 V C 0.020 176.033 176.094 -0.136 0.000 1.040 74 V CA -0.952 61.268 62.300 -0.134 0.000 0.913 74 V CB 1.728 33.472 31.823 -0.132 0.000 0.992 74 V HN 0.793 nan 8.190 nan 0.000 0.449 75 N N 2.655 121.316 118.700 -0.064 0.000 3.114 75 N HA 0.467 5.210 4.740 0.004 0.000 0.289 75 N C 0.914 176.328 175.510 -0.160 0.000 1.519 75 N CA 0.189 53.211 53.050 -0.046 0.000 1.026 75 N CB 0.867 39.377 38.487 0.039 0.000 1.306 75 N HN 0.931 nan 8.380 nan 0.000 0.495 76 A N 0.433 123.135 122.820 -0.196 0.000 1.940 76 A HA -0.162 4.160 4.320 0.004 0.000 0.219 76 A C 2.019 179.358 177.584 -0.408 0.000 1.176 76 A CA 1.341 53.224 52.037 -0.256 0.000 0.631 76 A CB -0.642 18.295 19.000 -0.104 0.000 0.814 76 A HN 0.656 nan 8.150 nan 0.000 0.446 77 c N -1.916 116.620 118.600 -0.107 0.000 2.562 77 c HA 0.200 4.772 4.570 0.004 0.000 0.266 77 c C 0.665 174.683 174.090 -0.120 0.000 1.382 77 c CA 0.275 56.564 56.329 -0.067 0.000 1.742 77 c CB -2.038 40.534 42.510 0.105 0.000 1.812 77 c HN 0.806 nan 8.230 nan 0.000 0.559 78 H N -1.099 118.025 119.070 0.090 0.000 2.756 78 H HA -0.140 4.418 4.556 0.004 0.000 0.315 78 H C -0.366 174.988 175.328 0.042 0.000 1.210 78 H CA 0.240 56.319 56.048 0.053 0.000 1.150 78 H CB -1.722 28.066 29.762 0.044 0.000 1.463 78 H HN 0.463 nan 8.280 nan 0.000 0.427 79 L N -0.328 120.951 121.223 0.092 0.000 2.376 79 L HA 0.479 4.821 4.340 0.004 0.000 0.258 79 L C 0.284 177.167 176.870 0.021 0.000 1.013 79 L CA -0.969 53.906 54.840 0.058 0.000 0.822 79 L CB 2.212 44.300 42.059 0.049 0.000 1.388 79 L HN 0.204 nan 8.230 nan 0.000 0.413 80 S N -0.478 115.220 115.700 -0.004 0.000 2.565 80 S HA 0.094 4.567 4.470 0.004 0.000 0.274 80 S C 1.023 175.560 174.600 -0.106 0.000 1.309 80 S CA -0.693 57.479 58.200 -0.047 0.000 1.043 80 S CB 0.989 64.166 63.200 -0.037 0.000 0.939 80 S HN 0.708 nan 8.310 nan 0.000 0.504 81 c N 3.495 121.958 118.600 -0.227 0.000 2.419 81 c HA -0.026 4.547 4.570 0.004 0.000 0.283 81 c C 3.011 176.869 174.090 -0.385 0.000 1.373 81 c CA 1.013 57.059 56.329 -0.472 0.000 1.781 81 c CB -1.799 40.031 42.510 -1.133 0.000 1.886 81 c HN 0.995 nan 8.230 nan 0.000 0.520 82 S N 0.929 116.493 115.700 -0.227 0.000 2.400 82 S HA -0.151 4.322 4.470 0.004 0.000 0.232 82 S C 2.021 176.594 174.600 -0.044 0.000 1.025 82 S CA 1.507 59.646 58.200 -0.101 0.000 0.993 82 S CB -0.230 62.938 63.200 -0.053 0.000 0.808 82 S HN 0.655 nan 8.310 nan 0.000 0.478 83 A N 0.966 123.762 122.820 -0.040 0.000 2.019 83 A HA 0.135 4.458 4.320 0.004 0.000 0.219 83 A C 1.802 179.396 177.584 0.017 0.000 1.164 83 A CA 1.020 53.054 52.037 -0.004 0.000 0.644 83 A CB -0.525 18.477 19.000 0.004 0.000 0.805 83 A HN 0.603 nan 8.150 nan 0.000 0.449 84 L N -0.728 120.506 121.223 0.017 0.000 2.627 84 L HA 0.195 4.538 4.340 0.004 0.000 0.232 84 L C 0.936 177.862 176.870 0.094 0.000 1.150 84 L CA -0.004 54.878 54.840 0.070 0.000 0.917 84 L CB -0.111 42.017 42.059 0.115 0.000 1.104 84 L HN 0.304 nan 8.230 nan 0.000 0.445 85 L N -1.056 120.210 121.223 0.072 0.000 2.858 85 L HA 0.223 4.566 4.340 0.004 0.000 0.251 85 L C 0.597 177.503 176.870 0.059 0.000 1.149 85 L CA -0.092 54.801 54.840 0.089 0.000 0.955 85 L CB 0.368 42.490 42.059 0.106 0.000 1.289 85 L HN 0.321 nan 8.230 nan 0.000 0.542 86 Q N 0.030 119.858 119.800 0.047 0.000 2.317 86 Q HA 0.043 4.386 4.340 0.004 0.000 0.229 86 Q C 0.118 176.146 176.000 0.046 0.000 0.984 86 Q CA -0.444 55.381 55.803 0.037 0.000 0.911 86 Q CB 1.222 29.978 28.738 0.029 0.000 1.217 86 Q HN -0.014 nan 8.270 nan 0.000 0.501 87 D N 0.117 120.536 120.400 0.031 0.000 2.194 87 D HA -0.093 4.549 4.640 0.004 0.000 0.204 87 D C 0.139 176.487 176.300 0.079 0.000 0.964 87 D CA 0.818 54.837 54.000 0.030 0.000 0.846 87 D CB 0.038 40.820 40.800 -0.030 0.000 0.962 87 D HN 0.351 nan 8.370 nan 0.000 0.490 88 N N 1.450 120.184 118.700 0.057 0.000 2.405 88 N HA 0.002 4.744 4.740 0.004 0.000 0.260 88 N C 0.911 176.460 175.510 0.065 0.000 1.152 88 N CA -0.079 53.011 53.050 0.066 0.000 0.948 88 N CB 0.633 39.141 38.487 0.034 0.000 1.111 88 N HN 0.148 nan 8.380 nan 0.000 0.485 89 I N 1.426 122.042 120.570 0.076 0.000 3.749 89 I HA 0.161 4.334 4.170 0.004 0.000 0.314 89 I C 1.542 177.656 176.117 -0.006 0.000 1.267 89 I CA -0.202 61.108 61.300 0.017 0.000 1.169 89 I CB -0.032 37.929 38.000 -0.065 0.000 1.009 89 I HN 0.314 nan 8.210 nan 0.000 0.444 90 A N 1.821 124.640 122.820 -0.002 0.000 1.908 90 A HA -0.207 4.115 4.320 0.004 0.000 0.218 90 A C 1.931 179.503 177.584 -0.019 0.000 1.181 90 A CA 2.179 54.203 52.037 -0.021 0.000 0.627 90 A CB -0.523 18.469 19.000 -0.014 0.000 0.818 90 A HN 0.511 nan 8.150 nan 0.000 0.445 91 D N -0.190 120.212 120.400 0.003 0.000 2.149 91 D HA 0.040 4.682 4.640 0.004 0.000 0.201 91 D C 2.225 178.541 176.300 0.028 0.000 0.972 91 D CA 1.303 55.310 54.000 0.013 0.000 0.835 91 D CB -0.406 40.407 40.800 0.023 0.000 0.966 91 D HN 0.427 nan 8.370 nan 0.000 0.476 92 A N 0.744 123.595 122.820 0.051 0.000 1.933 92 A HA -0.116 4.207 4.320 0.004 0.000 0.218 92 A C 2.496 180.161 177.584 0.135 0.000 1.175 92 A CA 0.988 53.098 52.037 0.121 0.000 0.628 92 A CB -0.629 18.439 19.000 0.114 0.000 0.814 92 A HN 0.133 nan 8.150 nan 0.000 0.444 93 V N -0.386 119.552 119.914 0.039 0.000 2.379 93 V HA -0.181 3.942 4.120 0.004 0.000 0.245 93 V C 3.021 178.981 176.094 -0.224 0.000 1.044 93 V CA 1.769 63.999 62.300 -0.115 0.000 1.036 93 V CB -0.949 30.772 31.823 -0.170 0.000 0.664 93 V HN 0.603 nan 8.190 nan 0.000 0.453 94 A N -1.351 121.385 122.820 -0.139 0.000 1.930 94 A HA -0.268 4.054 4.320 0.004 0.000 0.217 94 A C 2.383 179.904 177.584 -0.105 0.000 1.175 94 A CA 1.977 53.932 52.037 -0.136 0.000 0.627 94 A CB -1.047 17.914 19.000 -0.066 0.000 0.815 94 A HN 0.604 nan 8.150 nan 0.000 0.443 95 c N -0.878 117.692 118.600 -0.050 0.000 2.466 95 c HA 0.212 4.785 4.570 0.004 0.000 0.278 95 c C 3.152 177.178 174.090 -0.106 0.000 1.288 95 c CA 0.986 57.300 56.329 -0.025 0.000 1.722 95 c CB -1.241 41.302 42.510 0.055 0.000 2.017 95 c HN 0.673 nan 8.230 nan 0.000 0.488 96 A N 0.371 123.127 122.820 -0.108 0.000 1.978 96 A HA -0.194 4.128 4.320 0.004 0.000 0.220 96 A C 2.185 179.686 177.584 -0.138 0.000 1.170 96 A CA 1.853 53.815 52.037 -0.126 0.000 0.636 96 A CB -0.565 18.169 19.000 -0.444 0.000 0.810 96 A HN 0.772 nan 8.150 nan 0.000 0.448 97 K N -0.940 119.292 120.400 -0.280 0.000 2.097 97 K HA -0.162 4.160 4.320 0.004 0.000 0.205 97 K C 2.316 178.910 176.600 -0.011 0.000 1.050 97 K CA 1.424 57.544 56.287 -0.278 0.000 0.938 97 K CB -0.134 31.975 32.500 -0.652 0.000 0.718 97 K HN 0.353 nan 8.250 nan 0.000 0.442 98 R N 1.484 121.943 120.500 -0.068 0.000 2.070 98 R HA -0.120 4.223 4.340 0.004 0.000 0.233 98 R C 1.897 178.119 176.300 -0.130 0.000 1.137 98 R CA 1.568 57.658 56.100 -0.017 0.000 0.945 98 R CB -0.919 29.393 30.300 0.021 0.000 0.845 98 R HN -0.031 nan 8.270 nan 0.000 0.430 99 V N 0.864 120.493 119.914 -0.475 0.000 2.252 99 V HA -0.270 3.852 4.120 0.004 0.000 0.249 99 V C 2.294 178.157 176.094 -0.385 0.000 1.056 99 V CA 2.063 63.801 62.300 -0.937 0.000 1.022 99 V CB -0.890 30.208 31.823 -1.207 0.000 0.641 99 V HN 0.480 nan 8.190 nan 0.000 0.445 100 V N -1.628 118.211 119.914 -0.126 0.000 3.510 100 V HA 0.026 4.149 4.120 0.004 0.000 0.270 100 V C 2.135 178.246 176.094 0.028 0.000 1.201 100 V CA 1.404 63.697 62.300 -0.013 0.000 1.166 100 V CB -1.036 30.867 31.823 0.133 0.000 0.825 100 V HN 0.401 nan 8.190 nan 0.000 0.484 101 R N 0.154 120.688 120.500 0.056 0.000 2.307 101 R HA 0.074 4.417 4.340 0.004 0.000 0.199 101 R C 0.237 176.557 176.300 0.033 0.000 1.000 101 R CA 0.274 56.412 56.100 0.064 0.000 1.023 101 R CB -0.001 30.362 30.300 0.104 0.000 0.908 101 R HN 0.551 nan 8.270 nan 0.000 0.473 102 D N -0.233 120.179 120.400 0.022 0.000 2.329 102 D HA 0.055 4.698 4.640 0.004 0.000 0.246 102 D C -1.296 174.993 176.300 -0.018 0.000 1.111 102 D CA -1.944 52.071 54.000 0.026 0.000 0.941 102 D CB 1.085 41.923 40.800 0.064 0.000 1.169 102 D HN -0.096 nan 8.370 nan 0.000 0.441 103 P HA -0.229 nan 4.420 nan 0.000 0.216 103 P C 0.958 178.227 177.300 -0.052 0.000 1.154 103 P CA 1.418 64.498 63.100 -0.034 0.000 0.865 103 P CB 0.372 32.057 31.700 -0.026 0.000 0.789 104 Q N -0.693 119.070 119.800 -0.061 0.000 2.170 104 Q HA 0.013 4.356 4.340 0.004 0.000 0.203 104 Q C 1.500 177.428 176.000 -0.119 0.000 0.976 104 Q CA 1.033 56.790 55.803 -0.077 0.000 0.858 104 Q CB -0.459 28.229 28.738 -0.083 0.000 0.907 104 Q HN 0.323 nan 8.270 nan 0.000 0.433 105 G N 0.987 109.708 108.800 -0.133 0.000 2.527 105 G HA2 -0.376 3.587 3.960 0.004 0.000 0.268 105 G HA3 -0.376 3.587 3.960 0.004 0.000 0.268 105 G C 0.480 175.239 174.900 -0.234 0.000 1.175 105 G CA 0.130 45.124 45.100 -0.176 0.000 0.962 105 G HN 0.387 nan 8.290 nan 0.000 0.560 106 I N 1.382 121.717 120.570 -0.392 0.000 2.567 106 I HA 0.032 4.204 4.170 0.004 0.000 0.257 106 I C 2.629 178.541 176.117 -0.342 0.000 1.184 106 I CA 1.871 62.866 61.300 -0.508 0.000 1.451 106 I CB -0.177 37.096 38.000 -1.212 0.000 1.089 106 I HN 0.489 nan 8.210 nan 0.000 0.441 107 R N 0.477 120.799 120.500 -0.296 0.000 2.293 107 R HA -0.063 4.280 4.340 0.004 0.000 0.219 107 R C 2.237 178.571 176.300 0.057 0.000 1.091 107 R CA 0.838 56.953 56.100 0.025 0.000 1.004 107 R CB -0.433 29.893 30.300 0.045 0.000 0.865 107 R HN 0.489 nan 8.270 nan 0.000 0.469 108 A N 0.483 123.255 122.820 -0.080 0.000 2.024 108 A HA -0.137 4.186 4.320 0.004 0.000 0.220 108 A C 0.325 177.819 177.584 -0.151 0.000 1.164 108 A CA 0.688 52.597 52.037 -0.213 0.000 0.643 108 A CB -0.161 18.532 19.000 -0.511 0.000 0.806 108 A HN 0.286 nan 8.150 nan 0.000 0.451 109 W N -0.060 121.261 121.300 0.035 0.000 2.316 109 W HA 0.389 5.051 4.660 0.004 0.000 0.308 109 W C 0.685 177.293 176.519 0.149 0.000 1.106 109 W CA -0.822 56.585 57.345 0.103 0.000 1.262 109 W CB 1.212 30.744 29.460 0.120 0.000 1.233 109 W HN -0.021 nan 8.180 nan 0.000 0.447 110 V N 3.705 123.803 119.914 0.306 0.000 2.343 110 V HA -0.328 3.794 4.120 0.004 0.000 0.247 110 V C 2.348 178.548 176.094 0.177 0.000 1.051 110 V CA 2.521 64.942 62.300 0.200 0.000 1.036 110 V CB -1.185 30.714 31.823 0.126 0.000 0.654 110 V HN 0.733 nan 8.190 nan 0.000 0.451 111 A N -0.702 122.242 122.820 0.206 0.000 1.948 111 A HA -0.309 4.013 4.320 0.004 0.000 0.220 111 A C 1.940 179.566 177.584 0.069 0.000 1.177 111 A CA 2.129 54.234 52.037 0.114 0.000 0.636 111 A CB -0.962 18.142 19.000 0.173 0.000 0.815 111 A HN 0.764 nan 8.150 nan 0.000 0.449 112 W N 0.609 121.940 121.300 0.051 0.000 2.358 112 W HA -0.188 4.475 4.660 0.004 0.000 0.303 112 W C 2.269 178.769 176.519 -0.032 0.000 1.208 112 W CA 2.007 59.350 57.345 -0.003 0.000 1.274 112 W CB -0.158 29.313 29.460 0.019 0.000 1.138 112 W HN 0.269 nan 8.180 nan 0.000 0.515 113 R N 0.049 120.546 120.500 -0.006 0.000 2.092 113 R HA -0.149 4.194 4.340 0.004 0.000 0.231 113 R C 1.996 178.139 176.300 -0.262 0.000 1.119 113 R CA 1.792 57.789 56.100 -0.172 0.000 0.970 113 R CB -0.644 29.683 30.300 0.046 0.000 0.864 113 R HN 0.164 nan 8.270 nan 0.000 0.440 114 N N 0.428 119.008 118.700 -0.201 0.000 2.080 114 N HA -0.112 4.630 4.740 0.004 0.000 0.189 114 N C 1.238 176.539 175.510 -0.348 0.000 1.036 114 N CA 1.294 54.204 53.050 -0.234 0.000 0.846 114 N CB -0.003 38.362 38.487 -0.203 0.000 1.015 114 N HN 0.264 nan 8.380 nan 0.000 0.423 115 R N -0.977 119.249 120.500 -0.456 0.000 2.437 115 R HA 0.381 4.723 4.340 0.004 0.000 0.257 115 R C 0.628 176.669 176.300 -0.431 0.000 0.927 115 R CA 0.088 55.841 56.100 -0.578 0.000 1.078 115 R CB -0.261 29.323 30.300 -1.193 0.000 1.161 115 R HN 0.218 nan 8.270 nan 0.000 0.529 116 c N -0.044 118.231 118.600 -0.541 0.000 2.854 116 c HA 0.164 4.736 4.570 0.004 0.000 0.524 116 c C 1.093 174.745 174.090 -0.731 0.000 1.332 116 c CA -0.236 55.760 56.329 -0.556 0.000 2.553 116 c CB 0.141 42.252 42.510 -0.665 0.000 3.360 116 c HN 0.468 nan 8.230 nan 0.000 0.541 117 Q N 2.180 121.242 119.800 -1.230 0.000 2.283 117 Q HA 0.006 4.348 4.340 0.004 0.000 0.301 117 Q C -0.003 175.745 176.000 -0.421 0.000 1.063 117 Q CA 1.053 56.238 55.803 -1.029 0.000 0.952 117 Q CB -0.172 27.937 28.738 -1.049 0.000 1.166 117 Q HN 0.670 nan 8.270 nan 0.000 0.381 118 N N 1.698 120.263 118.700 -0.226 0.000 2.741 118 N HA -0.234 4.509 4.740 0.004 0.000 0.251 118 N C -1.028 174.427 175.510 -0.093 0.000 1.112 118 N CA 0.732 53.716 53.050 -0.111 0.000 0.750 118 N CB -0.440 37.987 38.487 -0.100 0.000 1.119 118 N HN 0.574 nan 8.380 nan 0.000 0.561 119 R N 0.058 120.501 120.500 -0.096 0.000 2.902 119 R HA 0.317 4.659 4.340 0.004 0.000 0.258 119 R C -0.737 175.571 176.300 0.012 0.000 1.071 119 R CA -0.867 55.206 56.100 -0.046 0.000 1.024 119 R CB 0.747 31.014 30.300 -0.055 0.000 1.184 119 R HN -0.045 nan 8.270 nan 0.000 0.492 120 D N 1.885 122.303 120.400 0.030 0.000 2.402 120 D HA 0.056 4.699 4.640 0.004 0.000 0.235 120 D C 0.608 176.968 176.300 0.099 0.000 1.226 120 D CA -0.143 53.887 54.000 0.049 0.000 0.918 120 D CB 1.024 41.838 40.800 0.025 0.000 1.043 120 D HN 0.379 nan 8.370 nan 0.000 0.506 121 V N 1.835 121.847 119.914 0.163 0.000 3.514 121 V HA 0.249 4.371 4.120 0.004 0.000 0.301 121 V C 1.873 178.149 176.094 0.303 0.000 1.346 121 V CA -0.109 62.397 62.300 0.342 0.000 1.156 121 V CB -0.388 31.646 31.823 0.352 0.000 1.029 121 V HN 0.241 nan 8.190 nan 0.000 0.428 122 R N 1.694 122.278 120.500 0.140 0.000 2.096 122 R HA -0.193 4.150 4.340 0.004 0.000 0.235 122 R C 2.453 178.788 176.300 0.058 0.000 1.127 122 R CA 2.188 58.347 56.100 0.099 0.000 0.968 122 R CB -0.399 29.934 30.300 0.055 0.000 0.861 122 R HN 0.882 nan 8.270 nan 0.000 0.440 123 Q N -0.581 119.192 119.800 -0.045 0.000 2.268 123 Q HA -0.238 4.104 4.340 0.004 0.000 0.210 123 Q C 1.102 177.004 176.000 -0.164 0.000 0.988 123 Q CA 1.815 57.524 55.803 -0.157 0.000 0.883 123 Q CB -0.551 28.009 28.738 -0.295 0.000 0.911 123 Q HN 0.432 nan 8.270 nan 0.000 0.430 124 Y N 0.956 121.307 120.300 0.085 0.000 2.421 124 Y HA -0.055 4.497 4.550 0.003 0.000 0.292 124 Y C 2.097 178.035 175.900 0.063 0.000 1.136 124 Y CA 1.085 59.243 58.100 0.097 0.000 1.255 124 Y CB 0.293 38.834 38.460 0.135 0.000 0.991 124 Y HN 0.253 nan 8.280 nan 0.000 0.552 125 V N -3.734 116.282 119.914 0.170 0.000 3.380 125 V HA 0.257 4.379 4.120 0.004 0.000 0.307 125 V C 0.205 176.335 176.094 0.059 0.000 1.434 125 V CA -0.433 61.929 62.300 0.104 0.000 1.075 125 V CB -0.084 31.803 31.823 0.107 0.000 0.954 125 V HN -0.097 nan 8.190 nan 0.000 0.444 126 Q N 1.957 121.782 119.800 0.042 0.000 2.289 126 Q HA 0.432 4.775 4.340 0.004 0.000 0.273 126 Q C 1.453 177.462 176.000 0.016 0.000 1.029 126 Q CA 1.348 57.164 55.803 0.022 0.000 0.896 126 Q CB 0.632 29.373 28.738 0.005 0.000 1.182 126 Q HN 0.995 nan 8.270 nan 0.000 0.385 127 G N 1.977 110.786 108.800 0.015 0.000 2.184 127 G HA2 -0.335 3.627 3.960 0.004 0.000 0.264 127 G HA3 -0.335 3.627 3.960 0.004 0.000 0.264 127 G C 0.825 175.732 174.900 0.011 0.000 0.975 127 G CA 0.314 45.421 45.100 0.011 0.000 0.642 127 G HN 0.670 nan 8.290 nan 0.000 0.536 128 c N 0.581 119.190 118.600 0.015 0.000 2.539 128 c HA 0.518 5.090 4.570 0.004 0.000 0.268 128 c C 2.335 176.432 174.090 0.011 0.000 1.395 128 c CA 0.610 56.945 56.329 0.011 0.000 1.757 128 c CB -0.986 41.531 42.510 0.011 0.000 1.851 128 c HN 2.101 nan 8.230 nan 0.000 0.545 129 G N 1.220 110.029 108.800 0.014 0.000 2.198 129 G HA2 -0.139 3.823 3.960 0.004 0.000 0.257 129 G HA3 -0.139 3.823 3.960 0.004 0.000 0.257 129 G C -0.006 174.903 174.900 0.015 0.000 1.042 129 G CA 0.562 45.670 45.100 0.013 0.000 0.791 129 G HN 0.959 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.314 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