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 3bzf_1_D DATA FIRST_RESID 3 DATA SEQUENCE RTPKIQVYSR HPAENGKSNF LNcYVSGFHP SDIEVDLLKN GERIEKVEHS DATA SEQUENCE DLSFSKDWSF YLLYYTEFTP TEKDEYAcRV NHVTLSQPKI VKWDRDM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.364 176.300 0.106 0.000 0.893 3 R CA 0.000 56.157 56.100 0.095 0.000 0.921 3 R CB 0.000 30.341 30.300 0.068 0.000 0.687 4 T N 3.183 117.782 114.554 0.076 0.000 2.908 4 T HA 0.626 4.976 4.350 -0.000 0.000 0.290 4 T C -2.974 171.740 174.700 0.023 0.000 1.034 4 T CA -1.632 60.495 62.100 0.044 0.000 1.010 4 T CB 2.196 71.089 68.868 0.041 0.000 1.068 4 T HN 0.131 nan 8.240 nan 0.000 0.481 5 P HA 0.278 nan 4.420 nan 0.000 0.271 5 P C -0.851 176.446 177.300 -0.004 0.000 1.220 5 P CA -0.345 62.732 63.100 -0.038 0.000 0.768 5 P CB 0.686 32.211 31.700 -0.292 0.000 0.848 6 K N 2.848 123.277 120.400 0.048 0.000 2.098 6 K HA 0.648 4.968 4.320 -0.000 0.000 0.258 6 K C -0.039 176.583 176.600 0.036 0.000 0.973 6 K CA -0.786 55.526 56.287 0.043 0.000 0.898 6 K CB 1.206 33.743 32.500 0.062 0.000 1.057 6 K HN 0.447 nan 8.250 nan 0.000 0.447 7 I N 1.661 122.264 120.570 0.055 0.000 2.619 7 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 7 I C -0.887 175.320 176.117 0.150 0.000 1.100 7 I CA -0.739 60.609 61.300 0.079 0.000 1.043 7 I CB 2.302 40.328 38.000 0.043 0.000 1.239 7 I HN 0.398 nan 8.210 nan 0.000 0.420 8 Q N 4.684 124.635 119.800 0.252 0.000 2.304 8 Q HA 0.595 4.935 4.340 -0.000 0.000 0.270 8 Q C -1.497 174.765 176.000 0.436 0.000 1.035 8 Q CA -0.726 55.273 55.803 0.327 0.000 0.781 8 Q CB 3.583 32.529 28.738 0.346 0.000 1.261 8 Q HN 0.371 nan 8.270 nan 0.000 0.444 9 V N 3.938 124.086 119.914 0.391 0.000 2.459 9 V HA 0.640 4.760 4.120 -0.000 0.000 0.295 9 V C -0.997 175.426 176.094 0.547 0.000 1.029 9 V CA -0.504 61.998 62.300 0.337 0.000 0.874 9 V CB 0.761 32.741 31.823 0.262 0.000 0.985 9 V HN 0.763 nan 8.190 nan 0.000 0.438 10 Y N 1.406 121.857 120.300 0.252 0.000 2.818 10 Y HA 0.752 5.302 4.550 0.000 0.000 0.341 10 Y C -0.397 175.578 175.900 0.126 0.000 1.283 10 Y CA -1.224 57.079 58.100 0.338 0.000 1.075 10 Y CB 0.983 39.580 38.460 0.229 0.000 1.370 10 Y HN 0.552 nan 8.280 nan 0.000 0.448 11 S N 0.213 116.117 115.700 0.340 0.000 2.593 11 S HA 0.497 4.967 4.470 -0.000 0.000 0.297 11 S C 0.630 175.339 174.600 0.180 0.000 1.112 11 S CA -0.420 57.860 58.200 0.133 0.000 1.043 11 S CB 2.317 65.704 63.200 0.312 0.000 1.054 11 S HN 1.009 nan 8.310 nan 0.000 0.516 12 R N 0.935 121.471 120.500 0.060 0.000 2.082 12 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 12 R C 0.344 176.545 176.300 -0.165 0.000 1.136 12 R CA 1.590 57.634 56.100 -0.093 0.000 0.935 12 R CB -0.270 29.899 30.300 -0.218 0.000 0.842 12 R HN 0.804 nan 8.270 nan 0.000 0.430 13 H N -0.689 118.490 119.070 0.181 0.000 2.567 13 H HA 0.304 4.860 4.556 -0.000 0.000 0.345 13 H C -2.272 173.156 175.328 0.167 0.000 1.169 13 H CA -2.880 53.254 56.048 0.143 0.000 1.227 13 H CB 1.045 30.876 29.762 0.114 0.000 1.607 13 H HN 0.045 nan 8.280 nan 0.000 0.534 14 P HA -0.013 nan 4.420 nan 0.000 0.257 14 P C -0.400 177.026 177.300 0.210 0.000 1.189 14 P CA 0.092 63.320 63.100 0.212 0.000 0.780 14 P CB -0.127 31.664 31.700 0.152 0.000 0.772 15 A N 3.934 126.915 122.820 0.268 0.000 2.584 15 A HA 0.020 4.340 4.320 -0.000 0.000 0.239 15 A C 0.456 178.140 177.584 0.166 0.000 1.043 15 A CA 0.608 52.812 52.037 0.279 0.000 0.756 15 A CB -0.398 18.881 19.000 0.466 0.000 0.963 15 A HN 0.591 nan 8.150 nan 0.000 0.511 16 E N 2.936 123.199 120.200 0.106 0.000 2.317 16 E HA 0.116 4.466 4.350 -0.000 0.000 0.270 16 E C -1.020 175.597 176.600 0.029 0.000 0.899 16 E CA -0.785 55.652 56.400 0.062 0.000 0.814 16 E CB 0.569 30.293 29.700 0.039 0.000 1.296 16 E HN 0.779 nan 8.360 nan 0.000 0.404 17 N N 2.468 121.196 118.700 0.047 0.000 2.132 17 N HA -0.088 4.652 4.740 -0.000 0.000 0.280 17 N C 0.914 176.424 175.510 0.000 0.000 1.318 17 N CA 2.036 55.106 53.050 0.033 0.000 0.822 17 N CB 0.917 39.432 38.487 0.046 0.000 1.058 17 N HN 0.953 nan 8.380 nan 0.000 0.489 18 G N 1.847 110.632 108.800 -0.025 0.000 2.399 18 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 18 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 18 G C 0.039 174.899 174.900 -0.067 0.000 1.096 18 G CA -0.151 44.927 45.100 -0.036 0.000 0.650 18 G HN 0.492 nan 8.290 nan 0.000 0.512 19 K N 1.864 122.221 120.400 -0.070 0.000 2.258 19 K HA 0.581 4.901 4.320 -0.000 0.000 0.264 19 K C 0.641 177.144 176.600 -0.162 0.000 1.007 19 K CA -0.040 56.194 56.287 -0.088 0.000 0.941 19 K CB 0.949 33.416 32.500 -0.057 0.000 0.966 19 K HN 0.295 nan 8.250 nan 0.000 0.480 20 S N 1.690 117.301 115.700 -0.148 0.000 2.585 20 S HA 0.235 4.705 4.470 -0.000 0.000 0.273 20 S C 0.369 174.867 174.600 -0.169 0.000 1.339 20 S CA -0.433 57.641 58.200 -0.210 0.000 1.028 20 S CB 0.499 63.608 63.200 -0.151 0.000 0.906 20 S HN 0.561 nan 8.310 nan 0.000 0.528 21 N N -0.539 118.011 118.700 -0.251 0.000 3.517 21 N HA 0.504 5.244 4.740 -0.000 0.000 0.329 21 N C -2.042 173.432 175.510 -0.059 0.000 1.569 21 N CA -0.462 52.585 53.050 -0.005 0.000 0.852 21 N CB 0.734 39.157 38.487 -0.107 0.000 1.955 21 N HN 0.447 nan 8.380 nan 0.000 0.555 22 F N 0.623 120.718 119.950 0.242 0.000 2.588 22 F HA 0.517 5.044 4.527 0.000 0.000 0.310 22 F C -0.471 175.285 175.800 -0.073 0.000 1.082 22 F CA -0.732 57.369 58.000 0.169 0.000 0.929 22 F CB 1.732 40.748 39.000 0.026 0.000 1.254 22 F HN 0.188 nan 8.300 nan 0.000 0.455 23 L N 4.465 125.497 121.223 -0.317 0.000 2.280 23 L HA 0.540 4.880 4.340 -0.000 0.000 0.287 23 L C -1.017 175.599 176.870 -0.423 0.000 1.023 23 L CA -0.391 53.946 54.840 -0.839 0.000 0.819 23 L CB 0.339 41.448 42.059 -1.583 0.000 1.212 23 L HN 0.420 nan 8.230 nan 0.000 0.420 24 N N 3.865 122.268 118.700 -0.495 0.000 2.430 24 N HA 0.387 5.127 4.740 -0.000 0.000 0.292 24 N C -1.127 174.173 175.510 -0.350 0.000 1.051 24 N CA -0.314 52.475 53.050 -0.436 0.000 0.917 24 N CB 1.836 39.812 38.487 -0.852 0.000 1.164 24 N HN 0.648 nan 8.380 nan 0.000 0.484 25 c N 3.968 122.543 118.600 -0.042 0.000 2.356 25 c HA 0.379 4.949 4.570 -0.000 0.000 0.324 25 c C -0.830 173.437 174.090 0.295 0.000 1.167 25 c CA -0.901 55.488 56.329 0.101 0.000 1.420 25 c CB -1.451 41.089 42.510 0.051 0.000 2.036 25 c HN 0.689 nan 8.230 nan 0.000 0.435 26 Y N 5.983 126.434 120.300 0.252 0.000 2.535 26 Y HA 0.564 5.114 4.550 -0.000 0.000 0.349 26 Y C -0.180 175.884 175.900 0.274 0.000 0.992 26 Y CA -0.112 58.178 58.100 0.316 0.000 1.248 26 Y CB 0.655 39.346 38.460 0.385 0.000 1.124 26 Y HN 0.588 nan 8.280 nan 0.000 0.520 27 V N 6.611 126.535 119.914 0.018 0.000 2.439 27 V HA 0.635 4.755 4.120 -0.000 0.000 0.282 27 V C -0.284 175.809 176.094 -0.003 0.000 1.039 27 V CA 0.009 62.292 62.300 -0.027 0.000 0.913 27 V CB 1.146 32.949 31.823 -0.033 0.000 0.983 27 V HN 0.882 nan 8.190 nan 0.000 0.460 28 S N 2.039 117.787 115.700 0.080 0.000 2.672 28 S HA 0.764 5.234 4.470 -0.000 0.000 0.271 28 S C 0.430 175.202 174.600 0.287 0.000 1.171 28 S CA -0.033 58.291 58.200 0.206 0.000 0.817 28 S CB 1.433 64.547 63.200 -0.143 0.000 1.150 28 S HN 2.149 nan 8.310 nan 0.000 0.478 29 G N 0.263 109.169 108.800 0.177 0.000 2.160 29 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.251 29 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.251 29 G C -0.265 174.753 174.900 0.196 0.000 1.008 29 G CA 0.622 45.804 45.100 0.136 0.000 0.724 29 G HN 1.695 nan 8.290 nan 0.000 0.514 30 F N -1.147 118.864 119.950 0.102 0.000 2.541 30 F HA 0.926 5.453 4.527 0.000 0.000 0.331 30 F C -0.068 175.933 175.800 0.334 0.000 1.057 30 F CA -2.068 55.976 58.000 0.074 0.000 0.975 30 F CB 1.589 40.473 39.000 -0.193 0.000 1.246 30 F HN 0.205 nan 8.300 nan 0.000 0.484 31 H N 1.241 120.575 119.070 0.440 0.000 3.129 31 H HA 0.309 4.865 4.556 0.000 0.000 0.342 31 H C -2.973 172.647 175.328 0.486 0.000 1.092 31 H CA -1.296 55.035 56.048 0.471 0.000 1.310 31 H CB 2.752 32.673 29.762 0.266 0.000 1.932 31 H HN 0.616 nan 8.280 nan 0.000 0.507 32 P HA 0.062 nan 4.420 nan 0.000 0.293 32 P C 0.825 178.127 177.300 0.004 0.000 1.298 32 P CA -0.045 63.019 63.100 -0.059 0.000 0.757 32 P CB 0.799 32.494 31.700 -0.008 0.000 1.262 33 S N -1.788 113.657 115.700 -0.425 0.000 2.371 33 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 33 S C 0.557 175.101 174.600 -0.093 0.000 1.029 33 S CA 0.448 58.312 58.200 -0.559 0.000 0.978 33 S CB -1.096 61.539 63.200 -0.942 0.000 0.833 33 S HN 0.367 nan 8.310 nan 0.000 0.466 34 D N 1.797 122.135 120.400 -0.103 0.000 2.531 34 D HA 0.376 5.016 4.640 -0.000 0.000 0.239 34 D C -0.318 175.959 176.300 -0.037 0.000 1.144 34 D CA 0.735 54.691 54.000 -0.073 0.000 0.869 34 D CB 0.590 41.328 40.800 -0.103 0.000 1.160 34 D HN 0.480 nan 8.370 nan 0.000 0.484 35 I N 0.582 121.127 120.570 -0.042 0.000 2.882 35 I HA 0.159 4.329 4.170 -0.000 0.000 0.298 35 I C -1.475 174.573 176.117 -0.115 0.000 1.462 35 I CA -0.603 60.657 61.300 -0.068 0.000 1.000 35 I CB 2.246 40.129 38.000 -0.196 0.000 1.340 35 I HN 0.094 nan 8.210 nan 0.000 0.462 36 E N 4.982 125.092 120.200 -0.150 0.000 2.191 36 E HA 0.586 4.936 4.350 -0.000 0.000 0.263 36 E C -1.796 174.645 176.600 -0.266 0.000 0.881 36 E CA -0.605 55.696 56.400 -0.164 0.000 0.757 36 E CB 2.349 31.981 29.700 -0.114 0.000 1.147 36 E HN 0.355 nan 8.360 nan 0.000 0.414 37 V N 4.820 124.497 119.914 -0.395 0.000 2.447 37 V HA 0.300 4.420 4.120 -0.000 0.000 0.292 37 V C -0.816 175.018 176.094 -0.434 0.000 1.021 37 V CA -0.864 61.078 62.300 -0.596 0.000 0.850 37 V CB 1.775 32.774 31.823 -1.373 0.000 1.005 37 V HN 0.612 nan 8.190 nan 0.000 0.426 38 D N 4.394 124.641 120.400 -0.256 0.000 2.362 38 D HA 0.545 5.185 4.640 -0.000 0.000 0.247 38 D C -0.801 175.437 176.300 -0.104 0.000 1.050 38 D CA -0.483 53.433 54.000 -0.140 0.000 0.839 38 D CB 3.058 43.808 40.800 -0.084 0.000 1.283 38 D HN 0.184 nan 8.370 nan 0.000 0.477 39 L N 1.850 123.035 121.223 -0.063 0.000 2.292 39 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 39 L C -0.087 176.789 176.870 0.012 0.000 1.065 39 L CA -0.229 54.590 54.840 -0.036 0.000 0.806 39 L CB 0.881 42.905 42.059 -0.058 0.000 1.175 39 L HN 0.173 nan 8.230 nan 0.000 0.431 40 L N 3.063 124.319 121.223 0.055 0.000 2.319 40 L HA 0.640 4.980 4.340 -0.000 0.000 0.267 40 L C -0.182 176.772 176.870 0.141 0.000 1.011 40 L CA -0.905 53.979 54.840 0.073 0.000 0.818 40 L CB 1.713 43.793 42.059 0.036 0.000 1.316 40 L HN 0.462 nan 8.230 nan 0.000 0.432 41 K N 1.605 122.030 120.400 0.041 0.000 2.664 41 K HA 0.312 4.632 4.320 -0.000 0.000 0.234 41 K C -0.721 175.809 176.600 -0.117 0.000 0.980 41 K CA -0.374 55.845 56.287 -0.112 0.000 0.996 41 K CB 0.456 32.952 32.500 -0.007 0.000 1.190 41 K HN 0.727 nan 8.250 nan 0.000 0.479 42 N N 2.573 121.170 118.700 -0.171 0.000 2.740 42 N HA -0.257 4.483 4.740 -0.000 0.000 0.248 42 N C 0.538 176.018 175.510 -0.050 0.000 1.062 42 N CA 0.556 53.545 53.050 -0.102 0.000 0.704 42 N CB -0.776 37.650 38.487 -0.101 0.000 0.968 42 N HN 1.023 nan 8.380 nan 0.000 0.547 43 G N -1.209 107.572 108.800 -0.033 0.000 2.267 43 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 43 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 43 G C -0.190 174.705 174.900 -0.008 0.000 0.998 43 G CA 0.519 45.611 45.100 -0.014 0.000 0.620 43 G HN 0.402 nan 8.290 nan 0.000 0.529 44 E N 1.110 121.304 120.200 -0.009 0.000 2.152 44 E HA 0.307 4.657 4.350 -0.000 0.000 0.285 44 E C 0.786 177.393 176.600 0.012 0.000 1.043 44 E CA -0.711 55.689 56.400 0.000 0.000 0.839 44 E CB 0.890 30.590 29.700 0.000 0.000 1.069 44 E HN 0.442 nan 8.360 nan 0.000 0.399 45 R N 4.380 124.883 120.500 0.006 0.000 2.486 45 R HA -0.009 4.331 4.340 -0.000 0.000 0.303 45 R C -0.101 176.208 176.300 0.015 0.000 0.958 45 R CA 0.142 56.246 56.100 0.006 0.000 1.077 45 R CB -0.124 30.173 30.300 -0.005 0.000 0.921 45 R HN 0.534 nan 8.270 nan 0.000 0.406 46 I N 4.997 125.581 120.570 0.022 0.000 2.496 46 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 46 I C 0.931 177.055 176.117 0.012 0.000 1.080 46 I CA -0.042 61.273 61.300 0.026 0.000 1.404 46 I CB 0.926 38.943 38.000 0.028 0.000 1.403 46 I HN 0.477 nan 8.210 nan 0.000 0.539 47 E N 5.240 125.447 120.200 0.012 0.000 2.351 47 E HA 0.239 4.589 4.350 -0.000 0.000 0.255 47 E C -0.322 176.278 176.600 0.001 0.000 1.188 47 E CA -0.667 55.737 56.400 0.007 0.000 0.940 47 E CB 0.454 30.158 29.700 0.007 0.000 1.094 47 E HN 0.319 nan 8.360 nan 0.000 0.474 48 K N -1.221 119.176 120.400 -0.004 0.000 3.510 48 K HA -0.080 4.240 4.320 -0.000 0.000 0.275 48 K C -1.355 175.225 176.600 -0.034 0.000 1.094 48 K CA 0.024 56.301 56.287 -0.016 0.000 0.822 48 K CB -1.367 31.130 32.500 -0.006 0.000 1.351 48 K HN 0.160 nan 8.250 nan 0.000 0.458 49 V N 0.804 120.692 119.914 -0.044 0.000 2.733 49 V HA 0.291 4.411 4.120 -0.000 0.000 0.306 49 V C -0.057 175.950 176.094 -0.146 0.000 1.084 49 V CA -0.791 61.462 62.300 -0.079 0.000 0.905 49 V CB 2.141 33.966 31.823 0.004 0.000 1.010 49 V HN 0.372 nan 8.190 nan 0.000 0.424 50 E N 2.259 122.216 120.200 -0.405 0.000 2.243 50 E HA 0.774 5.124 4.350 -0.000 0.000 0.260 50 E C -1.294 174.968 176.600 -0.564 0.000 0.985 50 E CA -0.788 55.292 56.400 -0.534 0.000 0.858 50 E CB 2.032 31.308 29.700 -0.707 0.000 1.210 50 E HN 0.956 nan 8.360 nan 0.000 0.411 51 H N -2.437 116.370 119.070 -0.439 0.000 3.012 51 H HA 0.426 4.982 4.556 -0.000 0.000 0.367 51 H C -0.879 174.366 175.328 -0.138 0.000 1.211 51 H CA -1.076 54.706 56.048 -0.443 0.000 1.139 51 H CB 0.856 29.976 29.762 -1.070 0.000 1.838 51 H HN 0.421 nan 8.280 nan 0.000 0.550 52 S N 1.268 117.048 115.700 0.135 0.000 2.589 52 S HA 0.095 4.565 4.470 -0.000 0.000 0.265 52 S C -0.248 174.435 174.600 0.138 0.000 1.342 52 S CA -0.670 57.605 58.200 0.125 0.000 1.005 52 S CB 0.384 63.681 63.200 0.162 0.000 0.909 52 S HN 0.699 nan 8.310 nan 0.000 0.555 53 D N 0.953 121.393 120.400 0.066 0.000 2.424 53 D HA 0.138 4.778 4.640 -0.000 0.000 0.244 53 D C 0.177 176.499 176.300 0.038 0.000 1.134 53 D CA -0.266 53.767 54.000 0.055 0.000 0.881 53 D CB 0.501 41.312 40.800 0.019 0.000 1.191 53 D HN 0.473 nan 8.370 nan 0.000 0.445 54 L N 1.904 123.155 121.223 0.046 0.000 2.490 54 L HA 0.113 4.453 4.340 -0.000 0.000 0.274 54 L C 0.179 177.030 176.870 -0.031 0.000 1.201 54 L CA 1.036 55.887 54.840 0.019 0.000 0.869 54 L CB 0.624 42.704 42.059 0.035 0.000 1.123 54 L HN 0.346 nan 8.230 nan 0.000 0.484 55 S N 3.291 118.878 115.700 -0.188 0.000 2.688 55 S HA 0.856 5.326 4.470 -0.000 0.000 0.275 55 S C -1.344 172.994 174.600 -0.437 0.000 1.175 55 S CA -0.393 57.574 58.200 -0.388 0.000 0.818 55 S CB 0.826 63.666 63.200 -0.599 0.000 1.157 55 S HN 0.606 nan 8.310 nan 0.000 0.482 56 F N -0.564 119.205 119.950 -0.302 0.000 2.668 56 F HA 0.824 5.351 4.527 -0.000 0.000 0.309 56 F C -0.265 175.608 175.800 0.122 0.000 1.117 56 F CA -0.931 56.979 58.000 -0.150 0.000 0.951 56 F CB 0.849 39.590 39.000 -0.432 0.000 1.323 56 F HN 0.395 nan 8.300 nan 0.000 0.451 57 S N 0.619 116.522 115.700 0.337 0.000 2.655 57 S HA 0.235 4.705 4.470 -0.000 0.000 0.265 57 S C 1.125 175.725 174.600 -0.001 0.000 1.240 57 S CA -0.574 57.705 58.200 0.131 0.000 0.986 57 S CB 1.314 64.546 63.200 0.053 0.000 0.985 57 S HN 0.850 nan 8.310 nan 0.000 0.562 58 K N 1.220 121.546 120.400 -0.123 0.000 2.074 58 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 58 K C 1.234 177.526 176.600 -0.513 0.000 1.048 58 K CA 1.982 58.096 56.287 -0.288 0.000 0.926 58 K CB -0.336 32.051 32.500 -0.189 0.000 0.713 58 K HN 0.721 nan 8.250 nan 0.000 0.444 59 D N -1.335 118.887 120.400 -0.296 0.000 2.378 59 D HA -0.193 4.447 4.640 -0.000 0.000 0.227 59 D C -0.137 176.088 176.300 -0.126 0.000 1.012 59 D CA 0.654 54.521 54.000 -0.221 0.000 0.905 59 D CB -0.546 40.220 40.800 -0.056 0.000 0.895 59 D HN 0.578 nan 8.370 nan 0.000 0.532 60 W N -0.007 121.239 121.300 -0.090 0.000 1.828 60 W HA -0.278 4.382 4.660 -0.000 0.000 0.253 60 W C 0.362 176.631 176.519 -0.418 0.000 1.019 60 W CA 0.446 57.587 57.345 -0.341 0.000 0.447 60 W CB -2.468 26.779 29.460 -0.356 0.000 2.033 60 W HN 0.216 nan 8.180 nan 0.000 1.268 61 S N 0.591 116.260 115.700 -0.051 0.000 2.584 61 S HA 0.674 5.144 4.470 -0.000 0.000 0.273 61 S C -0.043 174.403 174.600 -0.255 0.000 1.311 61 S CA -0.737 57.403 58.200 -0.102 0.000 1.034 61 S CB 1.108 64.318 63.200 0.016 0.000 0.939 61 S HN 0.062 nan 8.310 nan 0.000 0.513 62 F N 1.069 120.812 119.950 -0.345 0.000 2.291 62 F HA 0.656 5.184 4.527 0.000 0.000 0.305 62 F C 0.158 175.678 175.800 -0.466 0.000 1.171 62 F CA -0.557 57.135 58.000 -0.514 0.000 1.090 62 F CB 0.600 39.024 39.000 -0.961 0.000 1.436 62 F HN 0.816 nan 8.300 nan 0.000 0.509 63 Y N -1.403 118.875 120.300 -0.036 0.000 2.521 63 Y HA 0.708 5.257 4.550 -0.000 0.000 0.326 63 Y C -2.295 173.766 175.900 0.267 0.000 1.176 63 Y CA -1.826 56.351 58.100 0.128 0.000 1.079 63 Y CB 0.617 39.086 38.460 0.015 0.000 1.341 63 Y HN 0.487 nan 8.280 nan 0.000 0.456 64 L N 3.519 125.019 121.223 0.462 0.000 2.465 64 L HA 0.594 4.934 4.340 -0.000 0.000 0.257 64 L C -1.778 175.365 176.870 0.454 0.000 0.988 64 L CA -1.171 53.899 54.840 0.382 0.000 0.827 64 L CB 2.598 44.871 42.059 0.356 0.000 1.397 64 L HN 0.734 nan 8.230 nan 0.000 0.410 65 L N 1.992 123.452 121.223 0.396 0.000 2.319 65 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 65 L C -1.362 175.714 176.870 0.343 0.000 1.005 65 L CA -0.025 55.087 54.840 0.455 0.000 0.828 65 L CB 0.915 43.213 42.059 0.397 0.000 1.227 65 L HN 0.235 nan 8.230 nan 0.000 0.415 66 Y N 5.581 126.048 120.300 0.280 0.000 2.342 66 Y HA 0.616 5.166 4.550 -0.000 0.000 0.334 66 Y C -0.351 175.661 175.900 0.186 0.000 1.067 66 Y CA -0.187 58.020 58.100 0.178 0.000 1.128 66 Y CB 1.224 39.718 38.460 0.057 0.000 1.200 66 Y HN 0.598 nan 8.280 nan 0.000 0.464 67 Y N -1.113 119.251 120.300 0.107 0.000 2.705 67 Y HA 0.824 5.374 4.550 -0.000 0.000 0.332 67 Y C -0.895 175.042 175.900 0.060 0.000 1.221 67 Y CA -1.620 56.500 58.100 0.033 0.000 1.059 67 Y CB 1.729 40.205 38.460 0.026 0.000 1.298 67 Y HN 0.522 nan 8.280 nan 0.000 0.459 68 T N 0.197 114.851 114.554 0.166 0.000 3.128 68 T HA 0.271 4.621 4.350 -0.000 0.000 0.363 68 T C -1.753 172.985 174.700 0.063 0.000 1.610 68 T CA -0.792 61.349 62.100 0.069 0.000 1.126 68 T CB 1.037 69.863 68.868 -0.071 0.000 1.416 68 T HN 0.816 nan 8.240 nan 0.000 0.480 69 E N 2.599 122.759 120.200 -0.068 0.000 2.418 69 E HA 0.516 4.866 4.350 -0.000 0.000 0.261 69 E C -0.475 176.038 176.600 -0.145 0.000 1.070 69 E CA -0.193 55.905 56.400 -0.504 0.000 0.931 69 E CB 0.475 29.904 29.700 -0.451 0.000 0.954 69 E HN 0.508 nan 8.360 nan 0.000 0.439 70 F N -2.041 117.626 119.950 -0.471 0.000 2.769 70 F HA 0.330 4.857 4.527 -0.000 0.000 0.313 70 F C -1.636 173.998 175.800 -0.278 0.000 1.146 70 F CA -1.065 56.729 58.000 -0.343 0.000 0.934 70 F CB 1.096 39.818 39.000 -0.464 0.000 1.283 70 F HN 0.126 nan 8.300 nan 0.000 0.443 71 T N 4.743 118.999 114.554 -0.498 0.000 2.912 71 T HA 0.452 4.802 4.350 -0.000 0.000 0.326 71 T C -2.758 171.695 174.700 -0.412 0.000 1.080 71 T CA -1.094 60.716 62.100 -0.484 0.000 1.000 71 T CB 1.132 69.880 68.868 -0.200 0.000 1.008 71 T HN 0.533 nan 8.240 nan 0.000 0.473 72 P HA 0.277 nan 4.420 nan 0.000 0.270 72 P C -0.679 176.665 177.300 0.073 0.000 1.223 72 P CA -0.114 62.917 63.100 -0.115 0.000 0.785 72 P CB 0.663 32.357 31.700 -0.009 0.000 0.923 73 T N 0.450 115.127 114.554 0.205 0.000 2.993 73 T HA 0.083 4.433 4.350 -0.000 0.000 0.312 73 T C 0.909 175.699 174.700 0.149 0.000 1.115 73 T CA -0.409 61.771 62.100 0.134 0.000 1.027 73 T CB 1.757 70.690 68.868 0.109 0.000 1.116 73 T HN 0.528 nan 8.240 nan 0.000 0.464 74 E N 2.230 122.489 120.200 0.099 0.000 2.197 74 E HA -0.294 4.056 4.350 -0.000 0.000 0.205 74 E C 1.702 178.345 176.600 0.073 0.000 1.029 74 E CA 1.986 58.433 56.400 0.079 0.000 0.828 74 E CB 0.125 29.854 29.700 0.048 0.000 0.737 74 E HN 0.627 nan 8.360 nan 0.000 0.464 75 K N -0.408 120.031 120.400 0.066 0.000 2.308 75 K HA 0.080 4.400 4.320 -0.000 0.000 0.197 75 K C 0.186 176.807 176.600 0.035 0.000 1.049 75 K CA 0.022 56.334 56.287 0.041 0.000 0.991 75 K CB 0.244 32.759 32.500 0.025 0.000 0.836 75 K HN -0.060 nan 8.250 nan 0.000 0.500 76 D N 2.620 123.053 120.400 0.056 0.000 2.372 76 D HA 0.112 4.752 4.640 -0.000 0.000 0.243 76 D C -0.604 175.655 176.300 -0.068 0.000 1.121 76 D CA 0.448 54.423 54.000 -0.042 0.000 0.898 76 D CB 1.138 41.914 40.800 -0.040 0.000 1.202 76 D HN 0.169 nan 8.370 nan 0.000 0.428 77 E N 0.851 120.896 120.200 -0.260 0.000 2.238 77 E HA 0.405 4.755 4.350 -0.000 0.000 0.267 77 E C -1.058 175.340 176.600 -0.337 0.000 0.887 77 E CA -0.714 55.604 56.400 -0.136 0.000 0.769 77 E CB 1.679 31.357 29.700 -0.038 0.000 1.187 77 E HN 0.315 nan 8.360 nan 0.000 0.416 78 Y N 0.317 120.766 120.300 0.249 0.000 2.512 78 Y HA 0.721 5.271 4.550 -0.000 0.000 0.348 78 Y C 0.014 176.012 175.900 0.162 0.000 0.990 78 Y CA -0.739 57.461 58.100 0.167 0.000 1.033 78 Y CB 2.276 40.800 38.460 0.105 0.000 1.259 78 Y HN 0.630 nan 8.280 nan 0.000 0.461 79 A N 0.449 123.414 122.820 0.241 0.000 2.567 79 A HA 0.781 5.101 4.320 -0.000 0.000 0.289 79 A C -1.813 175.818 177.584 0.078 0.000 1.177 79 A CA -0.759 51.371 52.037 0.154 0.000 0.694 79 A CB 1.363 20.425 19.000 0.102 0.000 1.292 79 A HN 0.818 nan 8.150 nan 0.000 0.425 80 c N 0.928 119.556 118.600 0.047 0.000 2.381 80 c HA 0.762 5.332 4.570 -0.000 0.000 0.328 80 c C -0.283 173.789 174.090 -0.031 0.000 1.190 80 c CA -0.560 55.762 56.329 -0.011 0.000 1.369 80 c CB 0.194 42.701 42.510 -0.005 0.000 2.029 80 c HN 0.848 nan 8.230 nan 0.000 0.448 81 R N 5.202 125.664 120.500 -0.063 0.000 2.338 81 R HA 0.790 5.130 4.340 -0.000 0.000 0.317 81 R C -1.925 174.307 176.300 -0.113 0.000 0.968 81 R CA -0.249 55.812 56.100 -0.064 0.000 0.849 81 R CB 1.421 31.691 30.300 -0.050 0.000 1.128 81 R HN 0.567 nan 8.270 nan 0.000 0.448 82 V N 4.553 124.404 119.914 -0.105 0.000 2.588 82 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 82 V C -0.500 175.537 176.094 -0.095 0.000 1.042 82 V CA -0.955 61.259 62.300 -0.143 0.000 0.877 82 V CB 1.939 33.660 31.823 -0.171 0.000 0.996 82 V HN 0.785 nan 8.190 nan 0.000 0.425 83 N N 2.630 121.273 118.700 -0.095 0.000 2.269 83 N HA 0.538 5.278 4.740 -0.000 0.000 0.304 83 N C -1.507 174.001 175.510 -0.004 0.000 1.072 83 N CA -0.375 52.647 53.050 -0.046 0.000 0.802 83 N CB 2.036 40.491 38.487 -0.055 0.000 1.348 83 N HN 0.899 nan 8.380 nan 0.000 0.484 84 H N 1.036 120.048 119.070 -0.098 0.000 3.037 84 H HA 0.079 4.635 4.556 -0.000 0.000 0.336 84 H C 0.027 175.335 175.328 -0.034 0.000 1.323 84 H CA -0.399 55.599 56.048 -0.083 0.000 1.159 84 H CB 1.557 31.248 29.762 -0.119 0.000 1.882 84 H HN 0.262 nan 8.280 nan 0.000 0.535 85 V N 3.151 122.822 119.914 -0.405 0.000 2.688 85 V HA -0.173 3.947 4.120 -0.000 0.000 0.256 85 V C 1.658 177.763 176.094 0.018 0.000 1.084 85 V CA 3.008 65.197 62.300 -0.185 0.000 1.103 85 V CB -0.629 31.047 31.823 -0.246 0.000 0.688 85 V HN 0.838 nan 8.190 nan 0.000 0.480 86 T N -2.407 112.304 114.554 0.261 0.000 3.163 86 T HA 0.343 4.693 4.350 -0.000 0.000 0.252 86 T C 0.221 175.019 174.700 0.163 0.000 1.056 86 T CA -0.175 62.076 62.100 0.252 0.000 0.947 86 T CB -0.287 68.779 68.868 0.330 0.000 1.016 86 T HN 0.330 nan 8.240 nan 0.000 0.554 87 L N 2.247 123.549 121.223 0.131 0.000 2.313 87 L HA 0.418 4.758 4.340 -0.000 0.000 0.283 87 L C 1.594 178.489 176.870 0.043 0.000 1.013 87 L CA -0.776 54.106 54.840 0.070 0.000 0.816 87 L CB 1.887 43.979 42.059 0.055 0.000 1.236 87 L HN 0.216 nan 8.230 nan 0.000 0.419 88 S N 1.909 117.628 115.700 0.032 0.000 2.440 88 S HA -0.115 4.355 4.470 -0.000 0.000 0.238 88 S C 0.452 175.059 174.600 0.012 0.000 1.010 88 S CA 0.627 58.839 58.200 0.020 0.000 0.972 88 S CB -0.189 63.021 63.200 0.017 0.000 0.774 88 S HN 0.756 nan 8.310 nan 0.000 0.501 89 Q N -0.684 119.122 119.800 0.011 0.000 2.633 89 Q HA 0.499 4.839 4.340 -0.000 0.000 0.289 89 Q C -3.425 172.575 176.000 -0.000 0.000 0.940 89 Q CA -2.458 53.347 55.803 0.003 0.000 0.785 89 Q CB 0.614 29.353 28.738 0.002 0.000 1.467 89 Q HN 0.004 nan 8.270 nan 0.000 0.401 90 P HA 0.013 nan 4.420 nan 0.000 0.267 90 P C -1.137 176.154 177.300 -0.015 0.000 1.209 90 P CA 0.235 63.325 63.100 -0.017 0.000 0.763 90 P CB 0.606 32.292 31.700 -0.024 0.000 0.816 91 K N 4.378 124.766 120.400 -0.020 0.000 2.211 91 K HA 0.428 4.748 4.320 -0.000 0.000 0.275 91 K C -0.640 175.949 176.600 -0.018 0.000 1.024 91 K CA -0.588 55.690 56.287 -0.015 0.000 0.887 91 K CB 0.392 32.883 32.500 -0.016 0.000 1.084 91 K HN 0.426 nan 8.250 nan 0.000 0.463 92 I N 5.262 125.830 120.570 -0.004 0.000 2.418 92 I HA 0.252 4.422 4.170 -0.000 0.000 0.287 92 I C -0.799 175.331 176.117 0.022 0.000 1.008 92 I CA -1.159 60.143 61.300 0.004 0.000 1.104 92 I CB 1.813 39.816 38.000 0.006 0.000 1.264 92 I HN 0.367 nan 8.210 nan 0.000 0.438 93 V N 7.457 127.393 119.914 0.036 0.000 2.680 93 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 93 V C -0.633 175.516 176.094 0.093 0.000 1.052 93 V CA -0.501 61.836 62.300 0.062 0.000 0.908 93 V CB 2.175 34.043 31.823 0.074 0.000 1.001 93 V HN 0.809 nan 8.190 nan 0.000 0.431 94 K N 4.441 124.904 120.400 0.105 0.000 2.123 94 K HA 0.423 4.743 4.320 -0.000 0.000 0.259 94 K C -0.863 175.868 176.600 0.218 0.000 0.960 94 K CA -0.662 55.716 56.287 0.151 0.000 0.872 94 K CB 1.395 33.958 32.500 0.105 0.000 1.079 94 K HN 0.667 nan 8.250 nan 0.000 0.440 95 W N 3.591 124.951 121.300 0.101 0.000 2.308 95 W HA 0.073 4.732 4.660 -0.000 0.000 0.324 95 W C -0.785 175.809 176.519 0.125 0.000 1.387 95 W CA 0.382 57.798 57.345 0.118 0.000 1.250 95 W CB 0.458 29.999 29.460 0.135 0.000 1.257 95 W HN 0.629 nan 8.180 nan 0.000 0.554 96 D N 5.780 125.897 120.400 -0.472 0.000 2.481 96 D HA 0.159 4.799 4.640 -0.000 0.000 0.246 96 D C 1.248 177.127 176.300 -0.702 0.000 1.109 96 D CA -0.590 53.101 54.000 -0.515 0.000 0.845 96 D CB 1.194 41.886 40.800 -0.179 0.000 1.160 96 D HN 0.655 nan 8.370 nan 0.000 0.534 97 R N 2.175 122.152 120.500 -0.872 0.000 2.237 97 R HA -0.006 4.334 4.340 -0.000 0.000 0.219 97 R C -0.103 176.120 176.300 -0.127 0.000 1.080 97 R CA 0.728 56.536 56.100 -0.487 0.000 0.995 97 R CB 0.110 30.174 30.300 -0.394 0.000 0.875 97 R HN 0.144 nan 8.270 nan 0.000 0.462 98 D N 0.520 120.840 120.400 -0.133 0.000 2.340 98 D HA 0.145 4.785 4.640 -0.000 0.000 0.220 98 D C 0.439 176.733 176.300 -0.010 0.000 1.039 98 D CA 0.666 54.639 54.000 -0.045 0.000 0.866 98 D CB 0.251 41.021 40.800 -0.049 0.000 0.913 98 D HN 0.337 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.602 119.600 0.004 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.326 55.300 0.043 0.000 0.988 99 M CB 0.000 32.619 32.600 0.032 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411