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 1wqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRFWcNDGKT 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 -0.042 0.000 0.988 1 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 1 K CB 0.000 32.368 32.500 -0.220 0.000 1.064 2 V N 5.041 124.921 119.914 -0.057 0.000 2.311 2 V HA 0.409 4.532 4.120 0.004 0.000 0.275 2 V C -0.277 175.827 176.094 0.017 0.000 1.022 2 V CA -0.583 61.743 62.300 0.043 0.000 0.830 2 V CB 0.151 31.997 31.823 0.039 0.000 1.012 2 V HN 0.568 nan 8.190 nan 0.000 0.452 3 F N 2.619 122.578 119.950 0.015 0.000 2.450 3 F HA 0.255 4.784 4.527 0.003 0.000 0.339 3 F C 1.270 177.046 175.800 -0.040 0.000 1.146 3 F CA 0.097 58.071 58.000 -0.043 0.000 1.267 3 F CB 0.612 39.539 39.000 -0.122 0.000 1.178 3 F HN 0.453 nan 8.300 nan 0.000 0.585 4 E N 1.912 122.182 120.200 0.116 0.000 2.283 4 E HA 0.175 4.527 4.350 0.004 0.000 0.271 4 E C 0.933 177.497 176.600 -0.060 0.000 1.031 4 E CA -0.619 55.811 56.400 0.049 0.000 0.868 4 E CB 1.274 30.988 29.700 0.023 0.000 1.094 4 E HN 0.585 nan 8.360 nan 0.000 0.401 5 R N 1.327 121.765 120.500 -0.104 0.000 2.132 5 R HA -0.226 4.116 4.340 0.004 0.000 0.233 5 R C 1.932 178.124 176.300 -0.179 0.000 1.125 5 R CA 2.541 58.491 56.100 -0.250 0.000 0.914 5 R CB -0.503 29.783 30.300 -0.023 0.000 0.845 5 R HN 0.646 nan 8.270 nan 0.000 0.431 6 c N 0.515 119.076 118.600 -0.064 0.000 2.422 6 c HA -0.043 4.529 4.570 0.004 0.000 0.279 6 c C 2.554 176.628 174.090 -0.027 0.000 1.305 6 c CA 0.777 57.085 56.329 -0.036 0.000 1.757 6 c CB -0.931 41.574 42.510 -0.009 0.000 1.962 6 c HN 0.668 nan 8.230 nan 0.000 0.499 7 E N 0.758 120.959 120.200 0.001 0.000 2.058 7 E HA -0.251 4.101 4.350 0.004 0.000 0.194 7 E C 2.065 178.707 176.600 0.070 0.000 0.997 7 E CA 1.250 57.690 56.400 0.067 0.000 0.801 7 E CB -0.217 29.558 29.700 0.124 0.000 0.746 7 E HN 0.509 nan 8.360 nan 0.000 0.450 8 L N 0.982 122.190 121.223 -0.024 0.000 2.046 8 L HA -0.089 4.253 4.340 0.004 0.000 0.208 8 L C 2.318 179.050 176.870 -0.230 0.000 1.077 8 L CA 2.201 56.850 54.840 -0.318 0.000 0.747 8 L CB -0.807 40.893 42.059 -0.599 0.000 0.896 8 L HN 0.197 nan 8.230 nan 0.000 0.432 9 A N -0.256 122.472 122.820 -0.152 0.000 1.883 9 A HA -0.255 4.068 4.320 0.004 0.000 0.217 9 A C 2.435 179.989 177.584 -0.049 0.000 1.186 9 A CA 2.050 54.043 52.037 -0.074 0.000 0.624 9 A CB -0.609 18.373 19.000 -0.030 0.000 0.822 9 A HN 0.519 nan 8.150 nan 0.000 0.444 10 R N -1.148 119.331 120.500 -0.035 0.000 2.096 10 R HA -0.082 4.260 4.340 0.004 0.000 0.235 10 R C 2.282 178.566 176.300 -0.027 0.000 1.127 10 R CA 1.730 57.819 56.100 -0.017 0.000 0.968 10 R CB -0.710 29.590 30.300 -0.001 0.000 0.861 10 R HN 0.561 nan 8.270 nan 0.000 0.440 11 T N 1.704 116.233 114.554 -0.042 0.000 2.708 11 T HA -0.075 4.278 4.350 0.004 0.000 0.266 11 T C 1.910 176.554 174.700 -0.093 0.000 1.037 11 T CA 1.005 63.074 62.100 -0.052 0.000 1.146 11 T CB -0.141 68.697 68.868 -0.051 0.000 0.865 11 T HN 0.127 nan 8.240 nan 0.000 0.435 12 L N 0.656 121.800 121.223 -0.132 0.000 2.083 12 L HA -0.107 4.235 4.340 0.004 0.000 0.209 12 L C 2.703 179.508 176.870 -0.108 0.000 1.083 12 L CA 1.380 56.132 54.840 -0.146 0.000 0.752 12 L CB -0.491 41.486 42.059 -0.137 0.000 0.899 12 L HN 0.233 nan 8.230 nan 0.000 0.433 13 K N 0.466 120.831 120.400 -0.058 0.000 2.057 13 K HA -0.232 4.091 4.320 0.004 0.000 0.207 13 K C 2.329 178.909 176.600 -0.032 0.000 1.049 13 K CA 1.376 57.647 56.287 -0.027 0.000 0.931 13 K CB -0.022 32.477 32.500 -0.003 0.000 0.714 13 K HN 0.078 nan 8.250 nan 0.000 0.440 14 R N 0.405 120.884 120.500 -0.035 0.000 2.115 14 R HA -0.030 4.313 4.340 0.004 0.000 0.230 14 R C 1.772 178.046 176.300 -0.043 0.000 1.111 14 R CA 1.028 57.111 56.100 -0.029 0.000 0.976 14 R CB -0.045 30.243 30.300 -0.021 0.000 0.870 14 R HN 0.221 nan 8.270 nan 0.000 0.445 15 L N -0.293 120.885 121.223 -0.074 0.000 2.599 15 L HA 0.193 4.535 4.340 0.004 0.000 0.230 15 L C 0.900 177.696 176.870 -0.124 0.000 1.141 15 L CA 0.470 55.249 54.840 -0.101 0.000 0.877 15 L CB 0.292 42.271 42.059 -0.135 0.000 1.009 15 L HN 0.523 nan 8.230 nan 0.000 0.447 16 G N -0.426 108.322 108.800 -0.087 0.000 2.182 16 G HA2 -0.270 3.693 3.960 0.004 0.000 0.248 16 G HA3 -0.270 3.693 3.960 0.004 0.000 0.248 16 G C 0.732 175.592 174.900 -0.065 0.000 1.042 16 G CA 0.157 45.227 45.100 -0.050 0.000 0.775 16 G HN 0.130 nan 8.290 nan 0.000 0.501 17 M N 0.042 119.554 119.600 -0.147 0.000 2.514 17 M HA 0.134 4.616 4.480 0.004 0.000 0.258 17 M C 0.900 177.253 176.300 0.087 0.000 1.119 17 M CA 0.236 55.395 55.300 -0.235 0.000 1.111 17 M CB -0.507 31.728 32.600 -0.608 0.000 1.390 17 M HN 0.278 nan 8.290 nan 0.000 0.475 18 D N 1.138 121.600 120.400 0.104 0.000 2.349 18 D HA 0.301 4.944 4.640 0.004 0.000 0.266 18 D C 1.201 177.608 176.300 0.178 0.000 1.293 18 D CA 1.317 55.417 54.000 0.167 0.000 0.926 18 D CB 0.149 41.011 40.800 0.102 0.000 1.090 18 D HN 0.565 nan 8.370 nan 0.000 0.502 19 G N 3.622 112.553 108.800 0.218 0.000 2.159 19 G HA2 -0.337 3.625 3.960 0.004 0.000 0.256 19 G HA3 -0.337 3.625 3.960 0.004 0.000 0.256 19 G C 0.290 175.284 174.900 0.156 0.000 0.977 19 G CA 0.155 45.343 45.100 0.147 0.000 0.652 19 G HN 0.600 nan 8.290 nan 0.000 0.531 20 Y N 2.539 122.944 120.300 0.175 0.000 2.745 20 Y HA 0.325 4.878 4.550 0.004 0.000 0.335 20 Y C 1.507 177.491 175.900 0.141 0.000 1.212 20 Y CA 0.547 58.735 58.100 0.147 0.000 1.535 20 Y CB 0.313 38.857 38.460 0.140 0.000 1.220 20 Y HN 0.349 nan 8.280 nan 0.000 0.531 21 R N 4.014 124.223 120.500 -0.485 0.000 3.516 21 R HA -0.210 4.133 4.340 0.004 0.000 0.271 21 R C 1.000 177.223 176.300 -0.129 0.000 1.098 21 R CA 0.969 56.880 56.100 -0.315 0.000 0.732 21 R CB -2.223 27.918 30.300 -0.265 0.000 1.152 21 R HN 1.432 nan 8.270 nan 0.000 0.455 22 G N -0.541 108.210 108.800 -0.082 0.000 2.162 22 G HA2 -0.325 3.638 3.960 0.004 0.000 0.260 22 G HA3 -0.325 3.638 3.960 0.004 0.000 0.260 22 G C 0.240 175.112 174.900 -0.046 0.000 0.976 22 G CA 0.341 45.411 45.100 -0.051 0.000 0.655 22 G HN 0.416 nan 8.290 nan 0.000 0.533 23 I N 2.538 123.095 120.570 -0.021 0.000 2.307 23 I HA 0.391 4.563 4.170 0.004 0.000 0.289 23 I C 1.171 177.302 176.117 0.022 0.000 1.021 23 I CA -0.263 60.961 61.300 -0.127 0.000 1.224 23 I CB 1.444 39.190 38.000 -0.423 0.000 1.376 23 I HN 0.317 nan 8.210 nan 0.000 0.470 24 S N 5.521 121.224 115.700 0.006 0.000 2.584 24 S HA 0.075 4.547 4.470 0.004 0.000 0.270 24 S C 1.014 175.721 174.600 0.179 0.000 1.346 24 S CA -0.636 57.623 58.200 0.098 0.000 1.018 24 S CB 1.139 64.388 63.200 0.080 0.000 0.899 24 S HN 0.620 nan 8.310 nan 0.000 0.542 25 L N 2.383 123.746 121.223 0.233 0.000 2.042 25 L HA -0.006 4.337 4.340 0.004 0.000 0.210 25 L C 2.633 179.646 176.870 0.237 0.000 1.076 25 L CA 2.451 57.462 54.840 0.286 0.000 0.749 25 L CB -1.550 40.614 42.059 0.174 0.000 0.893 25 L HN 0.961 nan 8.230 nan 0.000 0.432 26 A N -0.768 122.160 122.820 0.179 0.000 2.024 26 A HA -0.220 4.102 4.320 0.004 0.000 0.220 26 A C 2.116 179.794 177.584 0.157 0.000 1.164 26 A CA 1.854 54.008 52.037 0.196 0.000 0.643 26 A CB -0.740 18.381 19.000 0.201 0.000 0.806 26 A HN 0.645 nan 8.150 nan 0.000 0.451 27 N N -1.232 117.529 118.700 0.101 0.000 2.216 27 N HA -0.140 4.602 4.740 0.004 0.000 0.183 27 N C 1.575 177.060 175.510 -0.041 0.000 1.017 27 N CA 1.236 54.323 53.050 0.062 0.000 0.861 27 N CB -0.329 38.146 38.487 -0.020 0.000 0.986 27 N HN 0.778 nan 8.380 nan 0.000 0.428 28 W N 1.125 122.426 121.300 0.001 0.000 2.388 28 W HA 0.036 4.698 4.660 0.003 0.000 0.294 28 W C 2.382 178.914 176.519 0.022 0.000 1.212 28 W CA 0.143 57.453 57.345 -0.058 0.000 1.271 28 W CB -0.131 29.285 29.460 -0.074 0.000 1.126 28 W HN -0.011 nan 8.180 nan 0.000 0.535 29 M N -0.756 118.984 119.600 0.232 0.000 2.117 29 M HA -0.192 4.290 4.480 0.004 0.000 0.262 29 M C 2.217 178.475 176.300 -0.069 0.000 1.065 29 M CA 1.235 56.620 55.300 0.141 0.000 1.114 29 M CB -1.930 30.765 32.600 0.158 0.000 1.361 29 M HN 0.203 nan 8.290 nan 0.000 0.408 30 c N 0.598 118.980 118.600 -0.362 0.000 2.429 30 c HA -0.163 4.410 4.570 0.004 0.000 0.277 30 c C 2.817 176.844 174.090 -0.106 0.000 1.262 30 c CA 0.886 56.795 56.329 -0.701 0.000 1.733 30 c CB -1.254 40.949 42.510 -0.512 0.000 2.010 30 c HN 0.522 nan 8.230 nan 0.000 0.483 31 L N 2.061 123.311 121.223 0.044 0.000 1.989 31 L HA 0.028 4.370 4.340 0.004 0.000 0.211 31 L C 2.681 179.594 176.870 0.072 0.000 1.071 31 L CA 2.722 57.602 54.840 0.067 0.000 0.749 31 L CB -1.024 40.968 42.059 -0.112 0.000 0.890 31 L HN 0.361 nan 8.230 nan 0.000 0.431 32 A N -0.472 122.444 122.820 0.161 0.000 1.902 32 A HA -0.270 4.052 4.320 0.004 0.000 0.217 32 A C 2.315 179.847 177.584 -0.088 0.000 1.181 32 A CA 2.024 54.119 52.037 0.097 0.000 0.623 32 A CB -0.669 18.414 19.000 0.139 0.000 0.818 32 A HN 0.516 nan 8.150 nan 0.000 0.443 33 K N -0.726 119.534 120.400 -0.233 0.000 2.009 33 K HA -0.192 4.130 4.320 0.004 0.000 0.210 33 K C 1.607 177.800 176.600 -0.677 0.000 1.049 33 K CA 2.124 57.923 56.287 -0.814 0.000 0.929 33 K CB -0.692 31.359 32.500 -0.748 0.000 0.714 33 K HN 0.625 nan 8.250 nan 0.000 0.440 34 W N 1.081 122.278 121.300 -0.173 0.000 2.476 34 W HA 0.039 4.700 4.660 0.002 0.000 0.281 34 W C 2.148 178.631 176.519 -0.060 0.000 1.230 34 W CA 0.344 57.630 57.345 -0.099 0.000 1.287 34 W CB 0.169 29.586 29.460 -0.071 0.000 1.108 34 W HN 0.124 nan 8.180 nan 0.000 0.567 35 E N -0.238 120.033 120.200 0.119 0.000 2.046 35 E HA -0.119 4.233 4.350 0.004 0.000 0.190 35 E C 1.987 178.614 176.600 0.046 0.000 0.982 35 E CA 1.881 58.343 56.400 0.105 0.000 0.800 35 E CB -0.514 29.241 29.700 0.091 0.000 0.756 35 E HN 0.325 nan 8.360 nan 0.000 0.449 36 S N -2.341 113.337 115.700 -0.037 0.000 2.728 36 S HA 0.330 4.802 4.470 0.004 0.000 0.257 36 S C 1.286 175.815 174.600 -0.119 0.000 1.060 36 S CA 0.458 58.629 58.200 -0.049 0.000 1.126 36 S CB 1.088 64.270 63.200 -0.030 0.000 1.099 36 S HN 0.254 nan 8.310 nan 0.000 0.617 37 G N 1.388 110.020 108.800 -0.279 0.000 2.198 37 G HA2 -0.288 3.674 3.960 0.004 0.000 0.257 37 G HA3 -0.288 3.674 3.960 0.004 0.000 0.257 37 G C 0.224 174.952 174.900 -0.287 0.000 1.042 37 G CA 0.021 44.871 45.100 -0.418 0.000 0.791 37 G HN 0.895 nan 8.290 nan 0.000 0.502 38 Y N -2.995 117.257 120.300 -0.080 0.000 4.177 38 Y HA -0.193 4.361 4.550 0.005 0.000 0.227 38 Y C 0.807 176.729 175.900 0.037 0.000 1.154 38 Y CA 0.397 58.469 58.100 -0.047 0.000 1.887 38 Y CB -2.244 36.223 38.460 0.011 0.000 1.594 38 Y HN 0.664 nan 8.280 nan 0.000 0.668 39 N N 0.833 119.594 118.700 0.103 0.000 2.457 39 N HA 0.276 5.018 4.740 0.004 0.000 0.250 39 N C 1.027 176.577 175.510 0.067 0.000 0.982 39 N CA 0.389 53.491 53.050 0.087 0.000 0.941 39 N CB 1.157 39.667 38.487 0.040 0.000 1.120 39 N HN 0.253 nan 8.380 nan 0.000 0.505 40 T N 1.166 115.779 114.554 0.099 0.000 2.962 40 T HA -0.146 4.206 4.350 0.004 0.000 0.270 40 T C 1.257 176.001 174.700 0.073 0.000 1.088 40 T CA 0.941 63.087 62.100 0.078 0.000 1.127 40 T CB -0.083 68.856 68.868 0.118 0.000 0.883 40 T HN 0.664 nan 8.240 nan 0.000 0.493 41 R N 1.287 121.827 120.500 0.066 0.000 2.388 41 R HA 0.655 4.998 4.340 0.004 0.000 0.247 41 R C 0.691 177.034 176.300 0.072 0.000 0.931 41 R CA -0.019 56.124 56.100 0.072 0.000 1.082 41 R CB -0.302 30.030 30.300 0.054 0.000 1.135 41 R HN 0.287 nan 8.270 nan 0.000 0.525 42 A N 1.384 124.241 122.820 0.062 0.000 2.488 42 A HA 0.348 4.670 4.320 0.004 0.000 0.249 42 A C 0.091 177.705 177.584 0.049 0.000 1.083 42 A CA 0.305 52.371 52.037 0.048 0.000 0.768 42 A CB 0.056 19.079 19.000 0.038 0.000 1.017 42 A HN 0.524 nan 8.150 nan 0.000 0.496 43 T N 0.201 114.764 114.554 0.014 0.000 2.893 43 T HA 0.656 5.008 4.350 0.004 0.000 0.293 43 T C -0.816 173.855 174.700 -0.048 0.000 1.027 43 T CA -0.877 61.184 62.100 -0.066 0.000 0.988 43 T CB 1.481 70.301 68.868 -0.080 0.000 1.043 43 T HN 0.505 nan 8.240 nan 0.000 0.461 44 N N 0.922 119.571 118.700 -0.085 0.000 2.533 44 N HA 0.364 5.107 4.740 0.004 0.000 0.289 44 N C -1.974 173.538 175.510 0.005 0.000 1.103 44 N CA -0.592 52.452 53.050 -0.010 0.000 0.877 44 N CB 1.181 39.677 38.487 0.016 0.000 1.419 44 N HN 0.726 nan 8.380 nan 0.000 0.517 45 Y N 2.649 122.906 120.300 -0.072 0.000 2.335 45 Y HA 0.360 4.911 4.550 0.003 0.000 0.331 45 Y C -0.370 175.518 175.900 -0.019 0.000 1.094 45 Y CA -0.343 57.724 58.100 -0.054 0.000 1.253 45 Y CB 0.569 39.006 38.460 -0.037 0.000 1.203 45 Y HN 0.447 nan 8.280 nan 0.000 0.508 46 N N 6.144 124.435 118.700 -0.682 0.000 2.699 46 N HA 0.237 4.980 4.740 0.004 0.000 0.232 46 N C 0.539 175.562 175.510 -0.812 0.000 1.027 46 N CA 0.331 53.075 53.050 -0.511 0.000 0.920 46 N CB 1.625 39.952 38.487 -0.267 0.000 1.148 46 N HN 0.882 nan 8.380 nan 0.000 0.509 47 A N 2.204 124.656 122.820 -0.614 0.000 1.948 47 A HA -0.150 4.173 4.320 0.004 0.000 0.220 47 A C 2.115 179.588 177.584 -0.184 0.000 1.177 47 A CA 2.127 53.967 52.037 -0.328 0.000 0.636 47 A CB -0.765 18.227 19.000 -0.014 0.000 0.815 47 A HN 0.613 nan 8.150 nan 0.000 0.449 48 G N 0.098 108.805 108.800 -0.155 0.000 2.442 48 G HA2 -0.211 3.751 3.960 0.004 0.000 0.219 48 G HA3 -0.211 3.751 3.960 0.004 0.000 0.219 48 G C 1.005 175.856 174.900 -0.081 0.000 1.141 48 G CA 1.540 46.589 45.100 -0.086 0.000 0.763 48 G HN 0.738 nan 8.290 nan 0.000 0.554 49 D N -2.114 118.212 120.400 -0.124 0.000 2.527 49 D HA 0.059 4.702 4.640 0.004 0.000 0.224 49 D C 1.076 177.321 176.300 -0.092 0.000 1.217 49 D CA -0.454 53.494 54.000 -0.087 0.000 0.819 49 D CB -0.255 40.505 40.800 -0.067 0.000 1.061 49 D HN 0.270 nan 8.370 nan 0.000 0.515 50 R N -0.085 120.327 120.500 -0.147 0.000 3.951 50 R HA -0.142 4.200 4.340 0.004 0.000 0.352 50 R C -0.054 176.265 176.300 0.032 0.000 1.178 50 R CA 1.055 57.142 56.100 -0.022 0.000 0.949 50 R CB -2.820 27.534 30.300 0.091 0.000 1.452 50 R HN 0.499 nan 8.270 nan 0.000 0.540 51 S N -0.795 114.847 115.700 -0.097 0.000 2.722 51 S HA 0.724 5.196 4.470 0.004 0.000 0.292 51 S C 0.119 174.715 174.600 -0.007 0.000 1.135 51 S CA -0.530 57.665 58.200 -0.009 0.000 1.003 51 S CB 2.743 65.917 63.200 -0.043 0.000 1.067 51 S HN 0.102 nan 8.310 nan 0.000 0.546 52 T N 1.493 116.092 114.554 0.075 0.000 2.893 52 T HA 0.482 4.834 4.350 0.004 0.000 0.293 52 T C -1.692 172.942 174.700 -0.109 0.000 1.027 52 T CA -0.726 61.343 62.100 -0.053 0.000 0.988 52 T CB 1.399 70.157 68.868 -0.183 0.000 1.043 52 T HN 0.631 nan 8.240 nan 0.000 0.461 53 D N 1.736 122.045 120.400 -0.151 0.000 2.198 53 D HA 0.371 5.013 4.640 0.004 0.000 0.245 53 D C -0.899 175.315 176.300 -0.142 0.000 1.079 53 D CA -0.015 53.991 54.000 0.010 0.000 0.854 53 D CB 1.137 41.996 40.800 0.098 0.000 1.148 53 D HN 0.429 nan 8.370 nan 0.000 0.456 54 Y N 0.416 120.824 120.300 0.180 0.000 2.393 54 Y HA 0.486 5.039 4.550 0.005 0.000 0.341 54 Y C 1.216 177.201 175.900 0.141 0.000 0.988 54 Y CA -0.315 57.874 58.100 0.148 0.000 1.078 54 Y CB 2.062 40.605 38.460 0.139 0.000 1.203 54 Y HN 0.648 nan 8.280 nan 0.000 0.453 55 G N 2.100 111.050 108.800 0.250 0.000 2.645 55 G HA2 -0.323 3.640 3.960 0.004 0.000 0.239 55 G HA3 -0.323 3.640 3.960 0.004 0.000 0.239 55 G C 0.726 175.660 174.900 0.056 0.000 1.331 55 G CA 0.062 45.249 45.100 0.145 0.000 0.890 55 G HN 0.852 nan 8.290 nan 0.000 0.572 56 I N -0.996 119.529 120.570 -0.074 0.000 2.264 56 I HA -0.044 4.128 4.170 0.004 0.000 0.248 56 I C 2.013 177.928 176.117 -0.338 0.000 1.111 56 I CA 1.973 63.111 61.300 -0.270 0.000 1.382 56 I CB -0.137 37.573 38.000 -0.483 0.000 1.060 56 I HN 0.371 nan 8.210 nan 0.000 0.418 57 F N 0.708 120.699 119.950 0.068 0.000 2.664 57 F HA 0.225 4.755 4.527 0.005 0.000 0.303 57 F C 0.692 176.628 175.800 0.226 0.000 1.092 57 F CA -0.493 57.531 58.000 0.040 0.000 1.305 57 F CB -0.311 38.718 39.000 0.048 0.000 1.054 57 F HN -0.004 nan 8.300 nan 0.000 0.565 58 Q N 1.171 121.175 119.800 0.339 0.000 2.447 58 Q HA -0.211 4.131 4.340 0.004 0.000 0.348 58 Q C -0.209 176.080 176.000 0.483 0.000 1.421 58 Q CA 0.617 56.630 55.803 0.349 0.000 0.978 58 Q CB -1.706 27.203 28.738 0.286 0.000 1.191 58 Q HN 0.465 nan 8.270 nan 0.000 0.371 59 I N 1.080 121.933 120.570 0.472 0.000 2.441 59 I HA 0.091 4.264 4.170 0.004 0.000 0.287 59 I C 1.258 177.646 176.117 0.453 0.000 1.049 59 I CA -0.129 61.433 61.300 0.438 0.000 1.381 59 I CB 0.667 38.890 38.000 0.372 0.000 1.409 59 I HN 0.165 nan 8.210 nan 0.000 0.523 60 N N 3.992 122.979 118.700 0.478 0.000 2.488 60 N HA -0.001 4.742 4.740 0.004 0.000 0.274 60 N C 1.055 176.814 175.510 0.414 0.000 1.111 60 N CA -0.067 53.245 53.050 0.436 0.000 0.974 60 N CB 1.293 40.024 38.487 0.407 0.000 1.089 60 N HN 0.712 nan 8.380 nan 0.000 0.465 61 S N 3.477 119.370 115.700 0.322 0.000 2.507 61 S HA -0.127 4.345 4.470 0.004 0.000 0.235 61 S C 1.726 176.319 174.600 -0.012 0.000 0.988 61 S CA 0.479 58.811 58.200 0.220 0.000 0.944 61 S CB -0.026 63.366 63.200 0.320 0.000 0.762 61 S HN 0.706 nan 8.310 nan 0.000 0.526 62 R N 0.232 120.625 120.500 -0.178 0.000 2.115 62 R HA 0.034 4.377 4.340 0.004 0.000 0.230 62 R C 0.908 176.694 176.300 -0.856 0.000 1.111 62 R CA 1.699 57.434 56.100 -0.609 0.000 0.976 62 R CB -0.133 29.579 30.300 -0.979 0.000 0.870 62 R HN 0.582 nan 8.270 nan 0.000 0.445 63 F N -3.687 116.065 119.950 -0.330 0.000 2.699 63 F HA 0.241 4.770 4.527 0.004 0.000 0.295 63 F C 1.047 176.350 175.800 -0.828 0.000 1.052 63 F CA -0.669 56.901 58.000 -0.717 0.000 1.239 63 F CB -0.092 38.185 39.000 -1.206 0.000 1.018 63 F HN -0.052 nan 8.300 nan 0.000 0.627 64 W N 0.350 121.745 121.300 0.159 0.000 2.683 64 W HA 0.289 4.952 4.660 0.004 0.000 0.267 64 W C 0.719 177.250 176.519 0.021 0.000 1.243 64 W CA -0.111 57.276 57.345 0.070 0.000 1.380 64 W CB -0.096 29.415 29.460 0.084 0.000 1.063 64 W HN -0.014 nan 8.180 nan 0.000 0.599 65 c N -0.366 118.350 118.600 0.194 0.000 3.080 65 c HA 0.677 5.250 4.570 0.004 0.000 0.307 65 c C -0.566 173.537 174.090 0.022 0.000 1.311 65 c CA -1.360 55.021 56.329 0.087 0.000 1.533 65 c CB 0.992 43.537 42.510 0.058 0.000 1.970 65 c HN 0.174 nan 8.230 nan 0.000 0.467 66 N N 0.929 119.623 118.700 -0.010 0.000 2.419 66 N HA 0.468 5.211 4.740 0.004 0.000 0.277 66 N C 0.044 175.528 175.510 -0.042 0.000 1.006 66 N CA -0.075 52.965 53.050 -0.016 0.000 0.923 66 N CB 1.068 39.553 38.487 -0.002 0.000 1.140 66 N HN 0.867 nan 8.380 nan 0.000 0.488 67 D N 2.096 122.490 120.400 -0.010 0.000 2.500 67 D HA 0.200 4.843 4.640 0.004 0.000 0.217 67 D C 1.181 177.500 176.300 0.032 0.000 1.159 67 D CA 0.297 54.299 54.000 0.004 0.000 0.828 67 D CB -0.315 40.536 40.800 0.085 0.000 1.039 67 D HN 0.691 nan 8.370 nan 0.000 0.512 68 G N 2.157 110.969 108.800 0.020 0.000 2.412 68 G HA2 -0.455 3.507 3.960 0.004 0.000 0.252 68 G HA3 -0.455 3.507 3.960 0.004 0.000 0.252 68 G C 1.064 175.979 174.900 0.025 0.000 1.038 68 G CA 0.898 46.009 45.100 0.017 0.000 0.628 68 G HN 0.615 nan 8.290 nan 0.000 0.531 69 K N 0.173 120.600 120.400 0.046 0.000 2.358 69 K HA 0.368 4.690 4.320 0.004 0.000 0.197 69 K C 0.112 176.747 176.600 0.058 0.000 1.025 69 K CA 0.585 56.902 56.287 0.049 0.000 1.104 69 K CB 0.350 32.883 32.500 0.055 0.000 0.855 69 K HN 0.237 nan 8.250 nan 0.000 0.531 70 T N 4.012 118.594 114.554 0.048 0.000 2.743 70 T HA 0.275 4.627 4.350 0.004 0.000 0.293 70 T C -2.531 172.158 174.700 -0.020 0.000 0.945 70 T CA -1.504 60.611 62.100 0.024 0.000 1.030 70 T CB 1.296 70.170 68.868 0.010 0.000 0.912 70 T HN 0.043 nan 8.240 nan 0.000 0.483 71 P HA 0.259 nan 4.420 nan 0.000 0.268 71 P C 0.899 178.155 177.300 -0.074 0.000 1.205 71 P CA 0.154 63.232 63.100 -0.037 0.000 0.771 71 P CB 0.300 31.985 31.700 -0.025 0.000 0.858 72 G N 1.658 110.418 108.800 -0.067 0.000 2.421 72 G HA2 -0.046 3.916 3.960 0.004 0.000 0.300 72 G HA3 -0.046 3.916 3.960 0.004 0.000 0.300 72 G C 0.327 175.142 174.900 -0.142 0.000 0.974 72 G CA 0.224 45.273 45.100 -0.085 0.000 1.062 72 G HN 0.806 nan 8.290 nan 0.000 0.514 73 A N -1.169 121.565 122.820 -0.143 0.000 2.311 73 A HA 0.987 5.309 4.320 0.004 0.000 0.334 73 A C 0.485 177.975 177.584 -0.157 0.000 1.139 73 A CA -0.006 51.904 52.037 -0.211 0.000 0.830 73 A CB 1.930 20.820 19.000 -0.184 0.000 1.234 73 A HN 1.840 nan 8.150 nan 0.000 0.483 74 V N -1.120 118.678 119.914 -0.194 0.000 3.158 74 V HA 0.769 4.892 4.120 0.004 0.000 0.315 74 V C -0.419 175.598 176.094 -0.129 0.000 1.148 74 V CA -0.880 61.342 62.300 -0.130 0.000 1.042 74 V CB 2.043 33.797 31.823 -0.116 0.000 1.101 74 V HN 0.815 nan 8.190 nan 0.000 0.448 75 N N 0.196 118.840 118.700 -0.093 0.000 2.791 75 N HA 0.530 5.273 4.740 0.004 0.000 0.265 75 N C 0.553 175.946 175.510 -0.194 0.000 1.580 75 N CA 0.216 53.221 53.050 -0.074 0.000 0.809 75 N CB 0.953 39.442 38.487 0.004 0.000 1.178 75 N HN 1.001 nan 8.380 nan 0.000 0.499 76 A N 0.094 122.781 122.820 -0.222 0.000 2.019 76 A HA -0.089 4.234 4.320 0.004 0.000 0.219 76 A C 1.898 179.271 177.584 -0.351 0.000 1.164 76 A CA 1.086 52.949 52.037 -0.291 0.000 0.644 76 A CB -0.454 18.431 19.000 -0.192 0.000 0.805 76 A HN 0.641 nan 8.150 nan 0.000 0.449 77 c N -1.856 116.696 118.600 -0.081 0.000 2.539 77 c HA 0.208 4.780 4.570 0.004 0.000 0.268 77 c C 0.653 174.723 174.090 -0.032 0.000 1.395 77 c CA 0.253 56.579 56.329 -0.005 0.000 1.757 77 c CB -1.864 40.736 42.510 0.150 0.000 1.851 77 c HN 0.813 nan 8.230 nan 0.000 0.545 78 H N -0.978 118.146 119.070 0.089 0.000 2.748 78 H HA -0.137 4.421 4.556 0.004 0.000 0.322 78 H C -0.490 174.864 175.328 0.043 0.000 1.208 78 H CA 0.222 56.302 56.048 0.052 0.000 1.151 78 H CB -1.701 28.088 29.762 0.044 0.000 1.505 78 H HN 0.449 nan 8.280 nan 0.000 0.429 79 L N -0.111 121.176 121.223 0.107 0.000 2.424 79 L HA 0.445 4.787 4.340 0.004 0.000 0.258 79 L C 0.257 177.141 176.870 0.023 0.000 0.995 79 L CA -0.903 53.976 54.840 0.065 0.000 0.821 79 L CB 2.192 44.286 42.059 0.060 0.000 1.383 79 L HN 0.220 nan 8.230 nan 0.000 0.410 80 S N -0.231 115.468 115.700 -0.002 0.000 2.565 80 S HA 0.087 4.559 4.470 0.004 0.000 0.276 80 S C 1.068 175.604 174.600 -0.106 0.000 1.326 80 S CA -0.660 57.514 58.200 -0.045 0.000 1.045 80 S CB 1.000 64.179 63.200 -0.035 0.000 0.918 80 S HN 0.724 nan 8.310 nan 0.000 0.505 81 c N 3.524 121.986 118.600 -0.230 0.000 2.422 81 c HA -0.014 4.559 4.570 0.004 0.000 0.286 81 c C 2.994 176.847 174.090 -0.395 0.000 1.412 81 c CA 0.938 56.975 56.329 -0.486 0.000 1.786 81 c CB -1.931 39.870 42.510 -1.181 0.000 1.835 81 c HN 0.994 nan 8.230 nan 0.000 0.533 82 S N 1.035 116.606 115.700 -0.216 0.000 2.400 82 S HA -0.143 4.330 4.470 0.004 0.000 0.232 82 S C 2.055 176.633 174.600 -0.037 0.000 1.025 82 S CA 1.482 59.628 58.200 -0.089 0.000 0.993 82 S CB -0.239 62.935 63.200 -0.044 0.000 0.808 82 S HN 0.655 nan 8.310 nan 0.000 0.478 83 A N 1.044 123.843 122.820 -0.036 0.000 2.019 83 A HA 0.095 4.418 4.320 0.004 0.000 0.219 83 A C 1.829 179.427 177.584 0.024 0.000 1.164 83 A CA 1.114 53.152 52.037 0.001 0.000 0.644 83 A CB -0.559 18.446 19.000 0.009 0.000 0.805 83 A HN 0.609 nan 8.150 nan 0.000 0.449 84 L N -0.795 120.442 121.223 0.024 0.000 2.627 84 L HA 0.184 4.526 4.340 0.004 0.000 0.232 84 L C 0.933 177.867 176.870 0.107 0.000 1.150 84 L CA -0.001 54.887 54.840 0.081 0.000 0.917 84 L CB -0.127 42.010 42.059 0.130 0.000 1.104 84 L HN 0.312 nan 8.230 nan 0.000 0.445 85 L N -1.017 120.256 121.223 0.084 0.000 2.906 85 L HA 0.218 4.560 4.340 0.004 0.000 0.255 85 L C 0.599 177.508 176.870 0.066 0.000 1.166 85 L CA -0.114 54.785 54.840 0.098 0.000 0.977 85 L CB 0.266 42.395 42.059 0.117 0.000 1.313 85 L HN 0.312 nan 8.230 nan 0.000 0.549 86 Q N 0.162 119.994 119.800 0.053 0.000 2.382 86 Q HA 0.032 4.375 4.340 0.004 0.000 0.229 86 Q C 0.127 176.157 176.000 0.051 0.000 1.006 86 Q CA -0.432 55.396 55.803 0.042 0.000 0.916 86 Q CB 1.242 30.001 28.738 0.035 0.000 1.235 86 Q HN 0.005 nan 8.270 nan 0.000 0.512 87 D N 0.217 120.638 120.400 0.034 0.000 2.183 87 D HA -0.097 4.545 4.640 0.004 0.000 0.203 87 D C 0.186 176.532 176.300 0.078 0.000 0.969 87 D CA 0.884 54.901 54.000 0.029 0.000 0.842 87 D CB 0.032 40.813 40.800 -0.030 0.000 0.957 87 D HN 0.357 nan 8.370 nan 0.000 0.484 88 N N 1.382 120.117 118.700 0.059 0.000 2.420 88 N HA 0.004 4.747 4.740 0.004 0.000 0.262 88 N C 0.976 176.530 175.510 0.074 0.000 1.144 88 N CA -0.078 53.015 53.050 0.072 0.000 0.952 88 N CB 0.688 39.197 38.487 0.038 0.000 1.081 88 N HN 0.150 nan 8.380 nan 0.000 0.480 89 I N 1.475 122.098 120.570 0.089 0.000 3.735 89 I HA 0.149 4.322 4.170 0.004 0.000 0.310 89 I C 1.579 177.699 176.117 0.005 0.000 1.270 89 I CA -0.158 61.159 61.300 0.028 0.000 1.207 89 I CB -0.029 37.938 38.000 -0.055 0.000 1.013 89 I HN 0.325 nan 8.210 nan 0.000 0.452 90 A N 2.067 124.891 122.820 0.007 0.000 1.892 90 A HA -0.249 4.073 4.320 0.004 0.000 0.218 90 A C 1.966 179.544 177.584 -0.010 0.000 1.188 90 A CA 2.407 54.436 52.037 -0.013 0.000 0.631 90 A CB -0.671 18.325 19.000 -0.007 0.000 0.822 90 A HN 0.519 nan 8.150 nan 0.000 0.447 91 D N -0.248 120.159 120.400 0.011 0.000 2.117 91 D HA -0.025 4.617 4.640 0.004 0.000 0.198 91 D C 2.277 178.600 176.300 0.038 0.000 0.982 91 D CA 1.470 55.483 54.000 0.022 0.000 0.828 91 D CB -0.473 40.345 40.800 0.031 0.000 0.967 91 D HN 0.436 nan 8.370 nan 0.000 0.464 92 A N 0.724 123.581 122.820 0.062 0.000 1.933 92 A HA -0.137 4.186 4.320 0.004 0.000 0.218 92 A C 2.542 180.219 177.584 0.154 0.000 1.175 92 A CA 1.146 53.263 52.037 0.133 0.000 0.628 92 A CB -0.696 18.374 19.000 0.117 0.000 0.814 92 A HN 0.145 nan 8.150 nan 0.000 0.444 93 V N -0.328 119.623 119.914 0.062 0.000 2.358 93 V HA -0.203 3.919 4.120 0.004 0.000 0.246 93 V C 3.044 179.014 176.094 -0.206 0.000 1.047 93 V CA 1.804 64.052 62.300 -0.087 0.000 1.035 93 V CB -1.081 30.655 31.823 -0.145 0.000 0.658 93 V HN 0.615 nan 8.190 nan 0.000 0.452 94 A N -1.203 121.541 122.820 -0.125 0.000 1.933 94 A HA -0.292 4.031 4.320 0.004 0.000 0.218 94 A C 2.402 179.926 177.584 -0.101 0.000 1.175 94 A CA 2.114 54.075 52.037 -0.127 0.000 0.628 94 A CB -1.148 17.819 19.000 -0.055 0.000 0.814 94 A HN 0.607 nan 8.150 nan 0.000 0.444 95 c N -0.855 117.721 118.600 -0.040 0.000 2.457 95 c HA 0.195 4.767 4.570 0.004 0.000 0.278 95 c C 3.149 177.178 174.090 -0.102 0.000 1.309 95 c CA 0.982 57.303 56.329 -0.013 0.000 1.735 95 c CB -1.295 41.256 42.510 0.068 0.000 1.992 95 c HN 0.668 nan 8.230 nan 0.000 0.493 96 A N 0.341 123.091 122.820 -0.117 0.000 1.933 96 A HA -0.166 4.156 4.320 0.004 0.000 0.218 96 A C 2.216 179.708 177.584 -0.154 0.000 1.175 96 A CA 1.747 53.699 52.037 -0.142 0.000 0.628 96 A CB -0.568 18.131 19.000 -0.502 0.000 0.814 96 A HN 0.749 nan 8.150 nan 0.000 0.444 97 K N -0.897 119.319 120.400 -0.307 0.000 2.097 97 K HA -0.176 4.147 4.320 0.004 0.000 0.206 97 K C 2.317 178.908 176.600 -0.015 0.000 1.049 97 K CA 1.517 57.610 56.287 -0.323 0.000 0.933 97 K CB -0.127 31.941 32.500 -0.720 0.000 0.717 97 K HN 0.357 nan 8.250 nan 0.000 0.442 98 R N 1.340 121.803 120.500 -0.061 0.000 2.066 98 R HA -0.090 4.252 4.340 0.004 0.000 0.232 98 R C 1.886 178.129 176.300 -0.096 0.000 1.131 98 R CA 1.353 57.460 56.100 0.011 0.000 0.955 98 R CB -0.805 29.534 30.300 0.065 0.000 0.851 98 R HN -0.053 nan 8.270 nan 0.000 0.432 99 V N 0.832 120.475 119.914 -0.453 0.000 2.282 99 V HA -0.255 3.867 4.120 0.004 0.000 0.249 99 V C 2.257 178.132 176.094 -0.366 0.000 1.057 99 V CA 1.999 63.727 62.300 -0.954 0.000 1.032 99 V CB -0.710 30.345 31.823 -1.280 0.000 0.645 99 V HN 0.477 nan 8.190 nan 0.000 0.447 100 V N -1.679 118.180 119.914 -0.092 0.000 3.444 100 V HA -0.013 4.110 4.120 0.004 0.000 0.271 100 V C 2.142 178.265 176.094 0.048 0.000 1.188 100 V CA 1.405 63.720 62.300 0.024 0.000 1.168 100 V CB -1.046 30.887 31.823 0.184 0.000 0.810 100 V HN 0.398 nan 8.190 nan 0.000 0.500 101 R N 0.136 120.681 120.500 0.075 0.000 2.276 101 R HA 0.059 4.402 4.340 0.004 0.000 0.203 101 R C 0.309 176.634 176.300 0.043 0.000 1.017 101 R CA 0.401 56.546 56.100 0.075 0.000 1.010 101 R CB 0.003 30.373 30.300 0.117 0.000 0.900 101 R HN 0.556 nan 8.270 nan 0.000 0.469 102 D N -0.107 120.317 120.400 0.040 0.000 2.344 102 D HA 0.028 4.671 4.640 0.004 0.000 0.244 102 D C -1.319 174.973 176.300 -0.013 0.000 1.134 102 D CA -1.831 52.191 54.000 0.036 0.000 0.930 102 D CB 0.805 41.654 40.800 0.082 0.000 1.175 102 D HN -0.061 nan 8.370 nan 0.000 0.437 103 P HA -0.195 nan 4.420 nan 0.000 0.217 103 P C 0.875 178.143 177.300 -0.052 0.000 1.148 103 P CA 1.344 64.423 63.100 -0.034 0.000 0.828 103 P CB 0.387 32.070 31.700 -0.028 0.000 0.783 104 Q N -0.667 119.096 119.800 -0.063 0.000 2.224 104 Q HA 0.048 4.390 4.340 0.004 0.000 0.203 104 Q C 1.517 177.447 176.000 -0.116 0.000 0.970 104 Q CA 0.880 56.635 55.803 -0.080 0.000 0.865 104 Q CB -0.447 28.238 28.738 -0.089 0.000 0.922 104 Q HN 0.301 nan 8.270 nan 0.000 0.445 105 G N 1.127 109.853 108.800 -0.122 0.000 2.550 105 G HA2 -0.377 3.586 3.960 0.004 0.000 0.277 105 G HA3 -0.377 3.586 3.960 0.004 0.000 0.277 105 G C 0.498 175.272 174.900 -0.210 0.000 1.190 105 G CA 0.128 45.134 45.100 -0.157 0.000 0.971 105 G HN 0.338 nan 8.290 nan 0.000 0.559 106 I N 1.724 122.070 120.570 -0.374 0.000 2.567 106 I HA 0.010 4.183 4.170 0.004 0.000 0.257 106 I C 2.627 178.525 176.117 -0.366 0.000 1.184 106 I CA 1.972 62.950 61.300 -0.537 0.000 1.451 106 I CB -0.265 36.981 38.000 -1.256 0.000 1.089 106 I HN 0.490 nan 8.210 nan 0.000 0.441 107 R N 0.320 120.636 120.500 -0.306 0.000 2.341 107 R HA -0.020 4.322 4.340 0.004 0.000 0.213 107 R C 2.222 178.537 176.300 0.026 0.000 1.082 107 R CA 0.792 56.876 56.100 -0.026 0.000 1.017 107 R CB -0.470 29.834 30.300 0.007 0.000 0.860 107 R HN 0.460 nan 8.270 nan 0.000 0.473 108 A N 0.600 123.367 122.820 -0.088 0.000 2.024 108 A HA -0.133 4.189 4.320 0.004 0.000 0.220 108 A C 0.346 177.832 177.584 -0.163 0.000 1.164 108 A CA 0.663 52.569 52.037 -0.219 0.000 0.643 108 A CB -0.169 18.531 19.000 -0.500 0.000 0.806 108 A HN 0.297 nan 8.150 nan 0.000 0.451 109 W N 0.016 121.320 121.300 0.006 0.000 2.308 109 W HA 0.379 5.042 4.660 0.004 0.000 0.311 109 W C 0.646 177.243 176.519 0.129 0.000 1.088 109 W CA -0.820 56.573 57.345 0.080 0.000 1.309 109 W CB 1.145 30.663 29.460 0.098 0.000 1.229 109 W HN -0.032 nan 8.180 nan 0.000 0.427 110 V N 3.830 123.915 119.914 0.285 0.000 2.469 110 V HA -0.330 3.792 4.120 0.004 0.000 0.251 110 V C 2.319 178.524 176.094 0.185 0.000 1.064 110 V CA 2.525 64.944 62.300 0.199 0.000 1.066 110 V CB -0.957 30.939 31.823 0.122 0.000 0.667 110 V HN 0.723 nan 8.190 nan 0.000 0.461 111 A N -0.945 122.005 122.820 0.217 0.000 1.978 111 A HA -0.298 4.024 4.320 0.004 0.000 0.220 111 A C 1.937 179.575 177.584 0.091 0.000 1.170 111 A CA 1.980 54.094 52.037 0.128 0.000 0.636 111 A CB -0.883 18.224 19.000 0.178 0.000 0.810 111 A HN 0.771 nan 8.150 nan 0.000 0.448 112 W N 0.581 121.906 121.300 0.042 0.000 2.358 112 W HA -0.176 4.487 4.660 0.004 0.000 0.303 112 W C 2.255 178.747 176.519 -0.045 0.000 1.208 112 W CA 1.920 59.252 57.345 -0.021 0.000 1.274 112 W CB -0.112 29.341 29.460 -0.011 0.000 1.138 112 W HN 0.253 nan 8.180 nan 0.000 0.515 113 R N 0.189 120.749 120.500 0.100 0.000 2.081 113 R HA -0.173 4.170 4.340 0.004 0.000 0.235 113 R C 1.974 178.131 176.300 -0.238 0.000 1.131 113 R CA 1.942 57.987 56.100 -0.092 0.000 0.960 113 R CB -0.652 29.703 30.300 0.091 0.000 0.856 113 R HN 0.184 nan 8.270 nan 0.000 0.436 114 N N 0.145 118.733 118.700 -0.186 0.000 2.135 114 N HA -0.097 4.646 4.740 0.004 0.000 0.186 114 N C 1.284 176.581 175.510 -0.355 0.000 1.027 114 N CA 1.213 54.126 53.050 -0.229 0.000 0.849 114 N CB 0.022 38.396 38.487 -0.188 0.000 1.002 114 N HN 0.237 nan 8.380 nan 0.000 0.425 115 R N -0.937 119.281 120.500 -0.470 0.000 2.365 115 R HA 0.357 4.699 4.340 0.004 0.000 0.223 115 R C 0.933 176.943 176.300 -0.483 0.000 0.899 115 R CA 0.155 55.876 56.100 -0.631 0.000 1.059 115 R CB -0.154 29.372 30.300 -1.290 0.000 1.086 115 R HN 0.239 nan 8.270 nan 0.000 0.522 116 c N 0.194 118.441 118.600 -0.590 0.000 2.683 116 c HA 0.170 4.742 4.570 0.004 0.000 0.491 116 c C 1.199 174.808 174.090 -0.801 0.000 1.342 116 c CA -0.359 55.594 56.329 -0.627 0.000 2.476 116 c CB 0.078 42.107 42.510 -0.801 0.000 3.150 116 c HN 0.432 nan 8.230 nan 0.000 0.551 117 Q N 2.132 121.171 119.800 -1.269 0.000 2.286 117 Q HA -0.001 4.341 4.340 0.004 0.000 0.290 117 Q C -0.023 175.723 176.000 -0.424 0.000 1.049 117 Q CA 0.993 56.179 55.803 -1.029 0.000 0.923 117 Q CB -0.127 28.032 28.738 -0.965 0.000 1.183 117 Q HN 0.667 nan 8.270 nan 0.000 0.383 118 N N 1.552 120.115 118.700 -0.229 0.000 2.714 118 N HA -0.233 4.510 4.740 0.004 0.000 0.250 118 N C -1.033 174.417 175.510 -0.100 0.000 1.117 118 N CA 0.737 53.719 53.050 -0.115 0.000 0.719 118 N CB -0.390 38.039 38.487 -0.097 0.000 1.081 118 N HN 0.566 nan 8.380 nan 0.000 0.557 119 R N 0.170 120.606 120.500 -0.107 0.000 2.875 119 R HA 0.313 4.656 4.340 0.004 0.000 0.251 119 R C -0.597 175.703 176.300 0.000 0.000 1.123 119 R CA -0.840 55.226 56.100 -0.056 0.000 1.064 119 R CB 0.661 30.924 30.300 -0.062 0.000 1.205 119 R HN -0.037 nan 8.270 nan 0.000 0.503 120 D N 1.860 122.271 120.400 0.018 0.000 2.422 120 D HA 0.066 4.708 4.640 0.004 0.000 0.227 120 D C 0.827 177.173 176.300 0.077 0.000 1.190 120 D CA -0.242 53.778 54.000 0.034 0.000 0.905 120 D CB 0.918 41.725 40.800 0.012 0.000 1.034 120 D HN 0.380 nan 8.370 nan 0.000 0.507 121 V N 1.895 121.892 119.914 0.138 0.000 3.633 121 V HA 0.192 4.314 4.120 0.004 0.000 0.283 121 V C 1.926 178.169 176.094 0.248 0.000 1.305 121 V CA 0.007 62.486 62.300 0.299 0.000 1.153 121 V CB -0.496 31.536 31.823 0.349 0.000 0.950 121 V HN 0.278 nan 8.190 nan 0.000 0.432 122 R N 1.785 122.352 120.500 0.112 0.000 2.139 122 R HA -0.229 4.114 4.340 0.004 0.000 0.243 122 R C 2.459 178.781 176.300 0.036 0.000 1.145 122 R CA 2.223 58.370 56.100 0.078 0.000 0.976 122 R CB -0.442 29.883 30.300 0.041 0.000 0.866 122 R HN 0.893 nan 8.270 nan 0.000 0.449 123 Q N -0.260 119.500 119.800 -0.066 0.000 2.152 123 Q HA -0.245 4.098 4.340 0.004 0.000 0.206 123 Q C 1.261 177.159 176.000 -0.171 0.000 0.985 123 Q CA 1.858 57.557 55.803 -0.173 0.000 0.863 123 Q CB -0.628 27.923 28.738 -0.312 0.000 0.904 123 Q HN 0.416 nan 8.270 nan 0.000 0.422 124 Y N 1.158 121.506 120.300 0.079 0.000 2.333 124 Y HA -0.101 4.450 4.550 0.003 0.000 0.290 124 Y C 2.256 178.193 175.900 0.062 0.000 1.144 124 Y CA 1.263 59.419 58.100 0.093 0.000 1.228 124 Y CB 0.087 38.624 38.460 0.129 0.000 0.985 124 Y HN 0.271 nan 8.280 nan 0.000 0.542 125 V N -3.955 116.057 119.914 0.165 0.000 3.477 125 V HA 0.221 4.343 4.120 0.004 0.000 0.297 125 V C 0.347 176.476 176.094 0.058 0.000 1.433 125 V CA -0.378 61.985 62.300 0.104 0.000 1.052 125 V CB -0.102 31.787 31.823 0.110 0.000 0.895 125 V HN -0.076 nan 8.190 nan 0.000 0.438 126 Q N 2.004 121.828 119.800 0.040 0.000 2.300 126 Q HA 0.402 4.744 4.340 0.004 0.000 0.280 126 Q C 1.437 177.446 176.000 0.016 0.000 1.033 126 Q CA 1.382 57.197 55.803 0.021 0.000 0.903 126 Q CB 0.523 29.263 28.738 0.004 0.000 1.195 126 Q HN 0.998 nan 8.270 nan 0.000 0.386 127 G N 1.825 110.634 108.800 0.015 0.000 2.162 127 G HA2 -0.318 3.644 3.960 0.004 0.000 0.260 127 G HA3 -0.318 3.644 3.960 0.004 0.000 0.260 127 G C 0.735 175.642 174.900 0.012 0.000 0.976 127 G CA 0.257 45.364 45.100 0.011 0.000 0.655 127 G HN 0.663 nan 8.290 nan 0.000 0.533 128 c N 0.425 119.034 118.600 0.015 0.000 2.696 128 c HA 0.549 5.121 4.570 0.004 0.000 0.264 128 c C 2.288 176.385 174.090 0.012 0.000 1.288 128 c CA 0.541 56.877 56.329 0.012 0.000 1.717 128 c CB -0.860 41.657 42.510 0.012 0.000 1.893 128 c HN 2.080 nan 8.230 nan 0.000 0.577 129 G N 1.378 110.187 108.800 0.015 0.000 2.198 129 G HA2 -0.144 3.819 3.960 0.004 0.000 0.257 129 G HA3 -0.144 3.819 3.960 0.004 0.000 0.257 129 G C -0.017 174.892 174.900 0.016 0.000 1.042 129 G CA 0.605 45.713 45.100 0.014 0.000 0.791 129 G HN 0.955 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.839 31.823 0.027 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556