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 2xzw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTEXXXXXX DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGEIGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AISAW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.686 122.090 120.400 0.006 0.000 2.469 2 K HA 0.547 4.867 4.320 -0.000 0.000 0.254 2 K C -1.479 175.127 176.600 0.011 0.000 0.939 2 K CA -0.837 55.456 56.287 0.009 0.000 0.812 2 K CB 3.078 35.584 32.500 0.011 0.000 1.301 2 K HN 0.620 nan 8.250 nan 0.000 0.433 3 K N 2.349 122.759 120.400 0.016 0.000 2.211 3 K HA 0.388 4.708 4.320 -0.000 0.000 0.275 3 K C -0.702 175.916 176.600 0.030 0.000 1.024 3 K CA -0.472 55.826 56.287 0.020 0.000 0.887 3 K CB 0.523 33.035 32.500 0.020 0.000 1.084 3 K HN 0.457 nan 8.250 nan 0.000 0.463 4 I N 4.050 124.635 120.570 0.024 0.000 2.339 4 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 4 I C -0.255 175.882 176.117 0.034 0.000 0.994 4 I CA -0.227 61.088 61.300 0.026 0.000 1.191 4 I CB 1.580 39.583 38.000 0.006 0.000 1.343 4 I HN 0.510 nan 8.210 nan 0.000 0.458 5 E N 5.864 126.105 120.200 0.068 0.000 2.145 5 E HA 0.691 5.040 4.350 -0.000 0.000 0.270 5 E C -0.877 175.752 176.600 0.047 0.000 0.906 5 E CA -0.766 55.690 56.400 0.093 0.000 0.761 5 E CB 2.062 31.877 29.700 0.191 0.000 1.116 5 E HN 0.637 nan 8.360 nan 0.000 0.408 6 A N 4.506 127.328 122.820 0.003 0.000 2.330 6 A HA 0.515 4.835 4.320 -0.000 0.000 0.313 6 A C -0.627 176.936 177.584 -0.035 0.000 1.124 6 A CA -0.723 51.277 52.037 -0.062 0.000 0.774 6 A CB 0.687 19.644 19.000 -0.071 0.000 1.198 6 A HN 0.475 nan 8.150 nan 0.000 0.465 7 I N 4.384 124.922 120.570 -0.054 0.000 2.312 7 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 7 I C 0.094 176.172 176.117 -0.064 0.000 1.008 7 I CA -0.079 61.207 61.300 -0.024 0.000 1.226 7 I CB 0.233 38.251 38.000 0.031 0.000 1.371 7 I HN 0.715 nan 8.210 nan 0.000 0.468 8 I N 3.411 123.937 120.570 -0.073 0.000 3.239 8 I HA 0.631 4.800 4.170 -0.000 0.000 0.314 8 I C -0.065 175.962 176.117 -0.151 0.000 1.126 8 I CA -1.374 59.857 61.300 -0.115 0.000 0.973 8 I CB 1.706 39.633 38.000 -0.122 0.000 1.252 8 I HN 0.324 nan 8.210 nan 0.000 0.463 9 R N 1.666 122.014 120.500 -0.253 0.000 2.491 9 R HA 0.224 4.563 4.340 -0.000 0.000 0.283 9 R C -1.848 174.208 176.300 -0.406 0.000 1.072 9 R CA -1.153 54.711 56.100 -0.392 0.000 1.048 9 R CB 0.285 30.130 30.300 -0.758 0.000 0.983 9 R HN 0.456 nan 8.270 nan 0.000 0.450 10 P HA -0.184 nan 4.420 nan 0.000 0.216 10 P C 0.634 177.886 177.300 -0.081 0.000 1.150 10 P CA 1.324 64.364 63.100 -0.100 0.000 0.837 10 P CB 0.040 31.752 31.700 0.018 0.000 0.786 11 F N -2.309 117.647 119.950 0.010 0.000 2.811 11 F HA 0.252 4.779 4.527 0.001 0.000 0.301 11 F C 1.224 177.027 175.800 0.005 0.000 1.151 11 F CA 0.332 58.337 58.000 0.007 0.000 1.412 11 F CB -0.783 38.221 39.000 0.008 0.000 1.113 11 F HN -0.284 nan 8.300 nan 0.000 0.579 12 K N 0.727 120.984 120.400 -0.239 0.000 2.374 12 K HA 0.150 4.470 4.320 -0.000 0.000 0.196 12 K C 1.790 178.357 176.600 -0.055 0.000 1.023 12 K CA 0.075 56.293 56.287 -0.115 0.000 1.103 12 K CB -0.200 32.177 32.500 -0.206 0.000 0.848 12 K HN 0.355 nan 8.250 nan 0.000 0.528 13 L N 2.036 123.233 121.223 -0.044 0.000 2.043 13 L HA -0.206 4.133 4.340 -0.000 0.000 0.212 13 L C 1.271 178.141 176.870 -0.000 0.000 1.075 13 L CA 2.051 56.878 54.840 -0.022 0.000 0.752 13 L CB -0.408 41.647 42.059 -0.007 0.000 0.891 13 L HN 0.066 nan 8.230 nan 0.000 0.432 14 D N -0.536 119.876 120.400 0.021 0.000 2.117 14 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 14 D C 2.129 178.439 176.300 0.018 0.000 0.982 14 D CA 1.308 55.322 54.000 0.024 0.000 0.828 14 D CB 0.010 40.832 40.800 0.036 0.000 0.967 14 D HN 0.531 nan 8.370 nan 0.000 0.464 15 E N 0.158 120.372 120.200 0.022 0.000 2.077 15 E HA -0.109 4.240 4.350 -0.000 0.000 0.193 15 E C 2.269 178.870 176.600 0.002 0.000 0.989 15 E CA 0.699 57.109 56.400 0.015 0.000 0.800 15 E CB 0.178 29.892 29.700 0.023 0.000 0.746 15 E HN 0.114 nan 8.360 nan 0.000 0.452 16 V N 1.759 121.668 119.914 -0.008 0.000 2.358 16 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 16 V C 2.400 178.488 176.094 -0.010 0.000 1.047 16 V CA 1.925 64.215 62.300 -0.016 0.000 1.035 16 V CB -0.619 31.187 31.823 -0.028 0.000 0.658 16 V HN 0.212 nan 8.190 nan 0.000 0.452 17 K N 0.428 120.824 120.400 -0.006 0.000 2.032 17 K HA -0.187 4.132 4.320 -0.000 0.000 0.209 17 K C 2.144 178.744 176.600 -0.001 0.000 1.048 17 K CA 2.039 58.325 56.287 -0.003 0.000 0.927 17 K CB -0.289 32.211 32.500 0.001 0.000 0.712 17 K HN 0.444 nan 8.250 nan 0.000 0.441 18 I N 1.134 121.705 120.570 0.002 0.000 2.252 18 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 18 I C 2.561 178.679 176.117 0.001 0.000 1.102 18 I CA 1.111 62.413 61.300 0.003 0.000 1.385 18 I CB -0.340 37.664 38.000 0.007 0.000 1.064 18 I HN 0.278 nan 8.210 nan 0.000 0.414 19 A N 0.847 123.667 122.820 -0.001 0.000 1.908 19 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 19 A C 2.296 179.878 177.584 -0.004 0.000 1.181 19 A CA 1.642 53.677 52.037 -0.003 0.000 0.627 19 A CB -0.864 18.132 19.000 -0.006 0.000 0.818 19 A HN 0.387 nan 8.150 nan 0.000 0.445 20 L N -1.043 120.177 121.223 -0.006 0.000 2.044 20 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 20 L C 2.556 179.424 176.870 -0.004 0.000 1.075 20 L CA 0.880 55.716 54.840 -0.006 0.000 0.747 20 L CB -0.473 41.582 42.059 -0.008 0.000 0.903 20 L HN 0.239 nan 8.230 nan 0.000 0.435 21 V N 0.288 120.200 119.914 -0.002 0.000 2.295 21 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 21 V C 2.150 178.244 176.094 -0.001 0.000 1.049 21 V CA 1.777 64.077 62.300 -0.001 0.000 1.024 21 V CB -0.672 31.151 31.823 0.000 0.000 0.648 21 V HN 0.494 nan 8.190 nan 0.000 0.447 22 N N 0.803 119.502 118.700 -0.000 0.000 2.272 22 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 22 N C 1.481 176.990 175.510 -0.001 0.000 1.014 22 N CA 1.523 54.573 53.050 -0.000 0.000 0.870 22 N CB -0.384 38.103 38.487 0.000 0.000 0.975 22 N HN 0.532 nan 8.380 nan 0.000 0.433 23 A N -0.575 122.243 122.820 -0.002 0.000 2.307 23 A HA 0.488 4.807 4.320 -0.000 0.000 0.218 23 A C 1.404 178.987 177.584 -0.002 0.000 1.228 23 A CA 0.552 52.588 52.037 -0.002 0.000 0.857 23 A CB -0.260 18.738 19.000 -0.004 0.000 0.897 23 A HN 0.289 nan 8.150 nan 0.000 0.495 24 G N -0.666 108.133 108.800 -0.002 0.000 2.141 24 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.231 24 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.231 24 G C -0.096 174.803 174.900 -0.002 0.000 0.984 24 G CA 0.089 45.188 45.100 -0.001 0.000 0.660 24 G HN 0.354 nan 8.290 nan 0.000 0.525 25 I N 1.937 122.506 120.570 -0.002 0.000 2.291 25 I HA 0.409 4.578 4.170 -0.000 0.000 0.290 25 I C 0.864 176.980 176.117 -0.002 0.000 1.050 25 I CA -0.774 60.525 61.300 -0.002 0.000 1.245 25 I CB 0.982 38.979 38.000 -0.004 0.000 1.405 25 I HN 0.403 nan 8.210 nan 0.000 0.478 26 V N 3.330 123.243 119.914 -0.001 0.000 2.271 26 V HA 0.949 5.069 4.120 -0.000 0.000 0.259 26 V C 0.078 176.171 176.094 -0.001 0.000 1.030 26 V CA -0.309 61.991 62.300 -0.001 0.000 0.957 26 V CB 0.573 32.395 31.823 -0.000 0.000 1.186 26 V HN 0.880 nan 8.190 nan 0.000 0.471 27 G N 4.734 113.534 108.800 -0.001 0.000 2.405 27 G HA2 0.615 4.574 3.960 -0.000 0.000 0.312 27 G HA3 0.615 4.574 3.960 -0.000 0.000 0.312 27 G C -1.386 173.514 174.900 -0.001 0.000 1.579 27 G CA -0.302 44.798 45.100 -0.001 0.000 0.933 27 G HN 1.299 nan 8.290 nan 0.000 0.628 28 M N 0.024 119.624 119.600 -0.001 0.000 2.562 28 M HA 0.782 5.262 4.480 -0.000 0.000 0.281 28 M C -1.512 174.788 176.300 -0.001 0.000 1.195 28 M CA -0.805 54.494 55.300 -0.001 0.000 0.888 28 M CB 2.122 34.721 32.600 -0.003 0.000 1.731 28 M HN 0.297 nan 8.290 nan 0.000 0.493 29 T N 1.728 116.282 114.554 -0.000 0.000 2.861 29 T HA 0.740 5.089 4.350 -0.000 0.000 0.287 29 T C -1.030 173.669 174.700 -0.001 0.000 1.003 29 T CA -0.577 61.523 62.100 -0.000 0.000 0.977 29 T CB 2.186 71.054 68.868 0.000 0.000 0.996 29 T HN 0.545 nan 8.240 nan 0.000 0.448 30 V N 2.937 122.851 119.914 -0.001 0.000 2.735 30 V HA 0.844 4.964 4.120 -0.000 0.000 0.310 30 V C -0.319 175.774 176.094 -0.002 0.000 1.061 30 V CA -0.812 61.487 62.300 -0.002 0.000 0.913 30 V CB 2.112 33.933 31.823 -0.003 0.000 1.005 30 V HN 1.079 nan 8.190 nan 0.000 0.428 31 S N 2.091 117.790 115.700 -0.003 0.000 2.549 31 S HA 0.636 5.106 4.470 -0.000 0.000 0.280 31 S C -1.007 173.590 174.600 -0.004 0.000 1.109 31 S CA -1.017 57.181 58.200 -0.004 0.000 0.905 31 S CB 1.956 65.152 63.200 -0.006 0.000 1.081 31 S HN 0.669 nan 8.310 nan 0.000 0.477 32 E N 1.048 121.245 120.200 -0.004 0.000 2.259 32 E HA 0.505 4.855 4.350 -0.000 0.000 0.281 32 E C 0.032 176.627 176.600 -0.009 0.000 1.037 32 E CA -0.648 55.750 56.400 -0.003 0.000 0.854 32 E CB 1.316 31.017 29.700 0.001 0.000 1.051 32 E HN 0.640 nan 8.360 nan 0.000 0.409 33 V N 0.404 120.314 119.914 -0.005 0.000 3.167 33 V HA 0.659 4.778 4.120 -0.000 0.000 0.310 33 V C -0.815 175.279 176.094 0.000 0.000 1.207 33 V CA -1.211 61.080 62.300 -0.015 0.000 1.059 33 V CB 2.320 34.135 31.823 -0.012 0.000 1.079 33 V HN 0.536 nan 8.190 nan 0.000 0.446 34 R N 0.163 120.656 120.500 -0.011 0.000 2.807 34 R HA 0.888 5.228 4.340 -0.000 0.000 0.276 34 R C -0.306 176.074 176.300 0.134 0.000 0.979 34 R CA -0.160 55.976 56.100 0.060 0.000 0.928 34 R CB 2.156 32.478 30.300 0.037 0.000 1.191 34 R HN 1.392 nan 8.270 nan 0.000 0.471 35 G N 1.003 109.980 108.800 0.295 0.000 2.623 35 G HA2 0.626 4.585 3.960 -0.000 0.000 0.290 35 G HA3 0.626 4.585 3.960 -0.000 0.000 0.290 35 G C -1.634 173.458 174.900 0.319 0.000 1.437 35 G CA -0.721 44.554 45.100 0.291 0.000 0.798 35 G HN 0.413 nan 8.290 nan 0.000 0.488 36 F N -1.130 118.910 119.950 0.150 0.000 2.629 36 F HA 0.947 5.474 4.527 0.000 0.000 0.316 36 F C 0.341 176.162 175.800 0.034 0.000 1.081 36 F CA -0.714 57.294 58.000 0.014 0.000 0.954 36 F CB 1.447 40.365 39.000 -0.136 0.000 1.337 36 F HN 0.887 nan 8.300 nan 0.000 0.474 37 G N 0.515 109.480 108.800 0.275 0.000 3.211 37 G HA2 0.363 4.323 3.960 -0.000 0.000 0.167 37 G HA3 0.363 4.323 3.960 -0.000 0.000 0.167 37 G C 0.135 175.182 174.900 0.245 0.000 1.212 37 G CA -0.578 44.629 45.100 0.179 0.000 0.928 37 G HN 0.922 nan 8.290 nan 0.000 0.607 38 R N -0.502 120.080 120.500 0.137 0.000 2.189 38 R HA 0.018 4.357 4.340 -0.000 0.000 0.218 38 R C 1.549 177.891 176.300 0.070 0.000 1.074 38 R CA 1.235 57.398 56.100 0.105 0.000 0.991 38 R CB -0.196 30.144 30.300 0.067 0.000 0.883 38 R HN 0.330 nan 8.270 nan 0.000 0.457 39 Q N 1.144 120.982 119.800 0.063 0.000 2.444 39 Q HA 0.108 4.448 4.340 -0.000 0.000 0.206 39 Q C -0.287 175.703 176.000 -0.016 0.000 0.948 39 Q CA 0.360 56.176 55.803 0.022 0.000 0.946 39 Q CB 0.257 29.007 28.738 0.021 0.000 1.027 39 Q HN 0.284 nan 8.270 nan 0.000 0.513 40 K N -1.052 119.346 120.400 -0.002 0.000 3.069 40 K HA -0.258 4.061 4.320 -0.000 0.000 0.267 40 K C 0.656 177.109 176.600 -0.244 0.000 1.082 40 K CA 0.313 56.443 56.287 -0.261 0.000 0.782 40 K CB -2.007 30.282 32.500 -0.352 0.000 1.230 40 K HN 0.511 nan 8.250 nan 0.000 0.488 41 G N -0.523 108.258 108.800 -0.032 0.000 2.159 41 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 41 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 41 G C -0.287 174.600 174.900 -0.022 0.000 0.977 41 G CA 0.292 45.387 45.100 -0.009 0.000 0.652 41 G HN 0.230 nan 8.290 nan 0.000 0.531 42 Q N 0.821 120.601 119.800 -0.034 0.000 2.295 42 Q HA 0.457 4.796 4.340 -0.000 0.000 0.259 42 Q C 1.452 177.452 176.000 0.001 0.000 0.976 42 Q CA 0.649 56.438 55.803 -0.024 0.000 0.923 42 Q CB 1.117 29.833 28.738 -0.036 0.000 1.185 42 Q HN 0.569 nan 8.270 nan 0.000 0.410 43 T N -2.395 112.165 114.554 0.009 0.000 3.065 43 T HA 0.155 4.505 4.350 -0.000 0.000 0.252 43 T C 0.794 175.500 174.700 0.011 0.000 1.099 43 T CA 0.655 62.766 62.100 0.018 0.000 1.063 43 T CB 0.210 69.096 68.868 0.030 0.000 0.948 43 T HN 0.558 nan 8.240 nan 0.000 0.506 52 T N 1.309 115.809 114.554 -0.090 0.000 2.868 52 T HA 0.602 4.952 4.350 -0.000 0.000 0.292 52 T C -0.169 174.417 174.700 -0.189 0.000 1.028 52 T CA 0.418 62.449 62.100 -0.115 0.000 1.059 52 T CB 0.717 69.536 68.868 -0.082 0.000 0.991 52 T HN 1.026 nan 8.240 nan 0.000 0.531 53 V N 5.270 125.034 119.914 -0.251 0.000 2.443 53 V HA 0.508 4.628 4.120 -0.000 0.000 0.293 53 V C -0.426 175.407 176.094 -0.434 0.000 1.021 53 V CA -0.812 61.217 62.300 -0.452 0.000 0.848 53 V CB 1.623 33.057 31.823 -0.650 0.000 0.998 53 V HN 0.837 nan 8.190 nan 0.000 0.424 54 E N 3.256 123.215 120.200 -0.402 0.000 2.256 54 E HA 0.568 4.918 4.350 -0.000 0.000 0.267 54 E C -1.420 175.040 176.600 -0.233 0.000 0.892 54 E CA -0.641 55.620 56.400 -0.232 0.000 0.775 54 E CB 2.885 32.538 29.700 -0.078 0.000 1.207 54 E HN 0.435 nan 8.360 nan 0.000 0.420 55 F N 1.370 121.397 119.950 0.128 0.000 2.404 55 F HA 0.341 4.867 4.527 -0.001 0.000 0.345 55 F C 0.472 176.338 175.800 0.110 0.000 1.110 55 F CA -0.423 57.682 58.000 0.175 0.000 1.130 55 F CB 0.631 39.718 39.000 0.145 0.000 1.129 55 F HN 0.110 nan 8.300 nan 0.000 0.500 56 L N 2.384 123.781 121.223 0.289 0.000 2.322 56 L HA 0.447 4.787 4.340 -0.000 0.000 0.269 56 L C -0.205 176.755 176.870 0.150 0.000 1.012 56 L CA -1.178 53.769 54.840 0.177 0.000 0.815 56 L CB 1.458 43.596 42.059 0.131 0.000 1.295 56 L HN 0.468 nan 8.230 nan 0.000 0.438 57 Q N 2.234 122.100 119.800 0.108 0.000 2.296 57 Q HA 0.267 4.607 4.340 -0.000 0.000 0.262 57 Q C -0.922 175.111 176.000 0.054 0.000 0.981 57 Q CA 0.028 55.878 55.803 0.077 0.000 0.905 57 Q CB 1.045 29.826 28.738 0.072 0.000 1.186 57 Q HN 0.292 nan 8.270 nan 0.000 0.399 58 K N 2.235 122.656 120.400 0.035 0.000 2.439 58 K HA 0.570 4.890 4.320 -0.000 0.000 0.260 58 K C -0.896 175.700 176.600 -0.006 0.000 1.032 58 K CA -0.817 55.471 56.287 0.002 0.000 0.882 58 K CB 1.443 33.950 32.500 0.011 0.000 1.420 58 K HN 0.467 nan 8.250 nan 0.000 0.455 59 L N 1.240 122.448 121.223 -0.026 0.000 2.346 59 L HA 0.466 4.805 4.340 -0.000 0.000 0.276 59 L C -0.101 176.760 176.870 -0.015 0.000 1.006 59 L CA -0.875 53.953 54.840 -0.020 0.000 0.817 59 L CB 1.842 43.883 42.059 -0.030 0.000 1.272 59 L HN 0.455 nan 8.230 nan 0.000 0.421 60 K N 3.222 123.620 120.400 -0.003 0.000 2.240 60 K HA 0.511 4.831 4.320 -0.000 0.000 0.271 60 K C -1.353 175.248 176.600 0.002 0.000 1.018 60 K CA -0.674 55.618 56.287 0.008 0.000 0.874 60 K CB 1.016 33.528 32.500 0.019 0.000 1.098 60 K HN 0.294 nan 8.250 nan 0.000 0.458 61 L N 3.753 124.975 121.223 -0.001 0.000 2.309 61 L HA 0.404 4.744 4.340 -0.000 0.000 0.282 61 L C -0.416 176.458 176.870 0.007 0.000 1.036 61 L CA -0.074 54.764 54.840 -0.003 0.000 0.806 61 L CB 1.399 43.450 42.059 -0.014 0.000 1.220 61 L HN 0.708 nan 8.230 nan 0.000 0.429 62 E N 3.952 124.156 120.200 0.007 0.000 2.224 62 E HA 0.622 4.972 4.350 -0.000 0.000 0.265 62 E C -1.234 175.370 176.600 0.006 0.000 0.878 62 E CA -0.371 56.036 56.400 0.013 0.000 0.759 62 E CB 2.515 32.222 29.700 0.013 0.000 1.164 62 E HN 0.362 nan 8.360 nan 0.000 0.414 63 I N 2.700 123.274 120.570 0.007 0.000 2.468 63 I HA 0.234 4.404 4.170 -0.000 0.000 0.285 63 I C -0.901 175.219 176.117 0.005 0.000 1.039 63 I CA -0.877 60.425 61.300 0.003 0.000 1.074 63 I CB 1.902 39.901 38.000 -0.001 0.000 1.228 63 I HN 0.219 nan 8.210 nan 0.000 0.436 64 V N 7.127 127.044 119.914 0.004 0.000 2.407 64 V HA 0.636 4.755 4.120 -0.000 0.000 0.278 64 V C 0.049 176.144 176.094 0.003 0.000 1.037 64 V CA -0.500 61.802 62.300 0.004 0.000 0.900 64 V CB 1.514 33.339 31.823 0.004 0.000 0.983 64 V HN 0.540 nan 8.190 nan 0.000 0.459 65 V N 1.500 121.415 119.914 0.003 0.000 3.181 65 V HA 0.664 4.784 4.120 -0.000 0.000 0.308 65 V C -0.463 175.632 176.094 0.002 0.000 1.214 65 V CA -1.147 61.154 62.300 0.001 0.000 1.053 65 V CB 1.946 33.769 31.823 0.000 0.000 1.069 65 V HN 0.743 nan 8.190 nan 0.000 0.441 66 E N 0.791 120.991 120.200 0.001 0.000 2.398 66 E HA 0.114 4.463 4.350 -0.000 0.000 0.263 66 E C 0.125 176.726 176.600 0.001 0.000 1.046 66 E CA 0.054 56.455 56.400 0.001 0.000 0.908 66 E CB 0.763 30.464 29.700 0.001 0.000 0.963 66 E HN 0.802 nan 8.360 nan 0.000 0.431 67 D N 2.041 122.442 120.400 0.002 0.000 2.170 67 D HA -0.253 4.387 4.640 -0.000 0.000 0.193 67 D C 1.635 177.936 176.300 0.001 0.000 1.004 67 D CA 1.848 55.849 54.000 0.002 0.000 0.860 67 D CB -0.270 40.531 40.800 0.002 0.000 0.931 67 D HN 0.554 nan 8.370 nan 0.000 0.448 68 A N 0.021 122.841 122.820 0.000 0.000 2.178 68 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 68 A C 1.769 179.352 177.584 -0.001 0.000 1.157 68 A CA 1.181 53.218 52.037 -0.000 0.000 0.689 68 A CB -0.337 18.663 19.000 -0.000 0.000 0.787 68 A HN 0.324 nan 8.150 nan 0.000 0.465 69 Q N -1.034 118.765 119.800 -0.001 0.000 2.282 69 Q HA 0.154 4.494 4.340 -0.000 0.000 0.206 69 Q C 1.530 177.528 176.000 -0.003 0.000 0.878 69 Q CA 0.240 56.042 55.803 -0.002 0.000 0.944 69 Q CB 0.248 28.984 28.738 -0.002 0.000 1.100 69 Q HN 0.409 nan 8.270 nan 0.000 0.509 70 V N 1.657 121.570 119.914 -0.002 0.000 2.252 70 V HA -0.313 3.806 4.120 -0.000 0.000 0.249 70 V C 1.554 177.644 176.094 -0.006 0.000 1.056 70 V CA 2.252 64.550 62.300 -0.003 0.000 1.022 70 V CB -0.395 31.428 31.823 0.000 0.000 0.641 70 V HN 0.360 nan 8.190 nan 0.000 0.445 71 D N -0.158 120.239 120.400 -0.006 0.000 2.104 71 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 71 D C 2.281 178.575 176.300 -0.010 0.000 0.994 71 D CA 1.916 55.911 54.000 -0.008 0.000 0.830 71 D CB -0.617 40.179 40.800 -0.006 0.000 0.959 71 D HN 0.419 nan 8.370 nan 0.000 0.452 72 T N 0.776 115.325 114.554 -0.008 0.000 2.624 72 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 72 T C 2.237 176.931 174.700 -0.011 0.000 1.041 72 T CA 1.352 63.447 62.100 -0.008 0.000 1.159 72 T CB -0.509 68.355 68.868 -0.006 0.000 0.863 72 T HN -0.014 nan 8.240 nan 0.000 0.434 73 V N 1.088 120.995 119.914 -0.011 0.000 2.295 73 V HA -0.141 3.978 4.120 -0.000 0.000 0.246 73 V C 2.390 178.471 176.094 -0.020 0.000 1.049 73 V CA 1.531 63.823 62.300 -0.013 0.000 1.024 73 V CB -0.633 31.184 31.823 -0.011 0.000 0.648 73 V HN 0.479 nan 8.190 nan 0.000 0.447 74 I N 0.111 120.668 120.570 -0.022 0.000 2.179 74 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 74 I C 2.289 178.388 176.117 -0.030 0.000 1.088 74 I CA 1.703 62.984 61.300 -0.031 0.000 1.357 74 I CB -0.524 37.458 38.000 -0.030 0.000 1.051 74 I HN 0.308 nan 8.210 nan 0.000 0.409 75 D N 0.912 121.299 120.400 -0.022 0.000 2.092 75 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 75 D C 2.223 178.511 176.300 -0.019 0.000 0.994 75 D CA 1.174 55.163 54.000 -0.019 0.000 0.828 75 D CB -0.174 40.618 40.800 -0.013 0.000 0.963 75 D HN 0.117 nan 8.370 nan 0.000 0.450 76 K N 0.369 120.759 120.400 -0.017 0.000 2.025 76 K HA -0.018 4.301 4.320 -0.000 0.000 0.207 76 K C 2.422 179.009 176.600 -0.022 0.000 1.049 76 K CA 0.400 56.678 56.287 -0.016 0.000 0.933 76 K CB -0.670 31.822 32.500 -0.013 0.000 0.714 76 K HN 0.275 nan 8.250 nan 0.000 0.438 77 I N 0.779 121.332 120.570 -0.028 0.000 2.163 77 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 77 I C 2.278 178.370 176.117 -0.042 0.000 1.085 77 I CA 0.953 62.231 61.300 -0.038 0.000 1.347 77 I CB -0.351 37.621 38.000 -0.047 0.000 1.044 77 I HN -0.161 nan 8.210 nan 0.000 0.408 78 V N 0.966 120.856 119.914 -0.041 0.000 2.287 78 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 78 V C 2.689 178.766 176.094 -0.028 0.000 1.053 78 V CA 2.115 64.391 62.300 -0.039 0.000 1.027 78 V CB -1.097 30.704 31.823 -0.038 0.000 0.646 78 V HN 0.525 nan 8.190 nan 0.000 0.447 79 A N -0.319 122.488 122.820 -0.021 0.000 1.933 79 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 79 A C 2.345 179.923 177.584 -0.011 0.000 1.175 79 A CA 2.055 54.084 52.037 -0.014 0.000 0.628 79 A CB -0.596 18.398 19.000 -0.010 0.000 0.814 79 A HN 0.578 nan 8.150 nan 0.000 0.444 80 A N -0.880 121.930 122.820 -0.015 0.000 1.935 80 A HA 0.412 4.732 4.320 -0.000 0.000 0.214 80 A C 2.255 179.827 177.584 -0.019 0.000 1.178 80 A CA 1.580 53.609 52.037 -0.013 0.000 0.640 80 A CB -0.514 18.477 19.000 -0.015 0.000 0.825 80 A HN 0.986 nan 8.150 nan 0.000 0.447 81 A N -0.951 121.848 122.820 -0.035 0.000 2.197 81 A HA 0.276 4.595 4.320 -0.000 0.000 0.210 81 A C 1.339 178.897 177.584 -0.043 0.000 1.180 81 A CA 0.062 52.066 52.037 -0.054 0.000 0.846 81 A CB -0.173 18.779 19.000 -0.080 0.000 0.884 81 A HN 0.451 nan 8.150 nan 0.000 0.487 82 R N 0.561 121.044 120.500 -0.029 0.000 2.543 82 R HA 0.298 4.638 4.340 -0.000 0.000 0.277 82 R C 0.847 177.145 176.300 -0.003 0.000 1.074 82 R CA 1.163 57.251 56.100 -0.020 0.000 1.076 82 R CB 0.474 30.763 30.300 -0.018 0.000 0.993 82 R HN 0.323 nan 8.270 nan 0.000 0.459 83 T N -0.713 113.844 114.554 0.005 0.000 3.417 83 T HA 0.254 4.604 4.350 -0.000 0.000 0.279 83 T C 1.049 175.762 174.700 0.021 0.000 0.918 83 T CA 0.461 62.575 62.100 0.023 0.000 1.005 83 T CB 0.432 69.328 68.868 0.046 0.000 1.212 83 T HN 0.724 nan 8.240 nan 0.000 0.510 84 G N 0.867 109.676 108.800 0.016 0.000 2.367 84 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.181 84 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.181 84 G C -0.238 174.673 174.900 0.018 0.000 1.000 84 G CA 0.135 45.244 45.100 0.014 0.000 0.693 84 G HN 0.766 nan 8.290 nan 0.000 0.480 85 E N 1.556 121.772 120.200 0.027 0.000 2.313 85 E HA 0.583 4.933 4.350 -0.000 0.000 0.272 85 E C 1.425 178.039 176.600 0.025 0.000 1.038 85 E CA -0.761 55.658 56.400 0.032 0.000 0.863 85 E CB 0.470 30.202 29.700 0.053 0.000 1.060 85 E HN 0.649 nan 8.360 nan 0.000 0.402 86 I N 0.502 121.087 120.570 0.024 0.000 3.003 86 I HA 0.281 4.451 4.170 -0.000 0.000 0.294 86 I C 1.166 177.297 176.117 0.022 0.000 1.237 86 I CA 0.499 61.812 61.300 0.021 0.000 1.417 86 I CB 0.158 38.172 38.000 0.024 0.000 1.340 86 I HN 0.656 nan 8.210 nan 0.000 0.594 87 G N 2.737 111.546 108.800 0.015 0.000 2.141 87 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.231 87 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.231 87 G C 0.374 175.264 174.900 -0.018 0.000 0.984 87 G CA 0.271 45.377 45.100 0.011 0.000 0.660 87 G HN 0.797 nan 8.290 nan 0.000 0.525 88 D N 0.572 120.956 120.400 -0.026 0.000 2.264 88 D HA 0.366 5.006 4.640 -0.000 0.000 0.208 88 D C 1.682 177.938 176.300 -0.074 0.000 0.966 88 D CA 2.402 56.371 54.000 -0.052 0.000 0.864 88 D CB 0.091 40.867 40.800 -0.040 0.000 0.933 88 D HN 1.668 nan 8.370 nan 0.000 0.499 89 G N -0.467 108.293 108.800 -0.067 0.000 2.355 89 G HA2 0.049 4.009 3.960 -0.000 0.000 0.619 89 G HA3 0.049 4.009 3.960 -0.000 0.000 0.619 89 G C -1.284 173.538 174.900 -0.129 0.000 1.337 89 G CA -0.796 44.250 45.100 -0.090 0.000 0.993 89 G HN 0.126 nan 8.290 nan 0.000 0.599 90 K N -0.800 119.480 120.400 -0.201 0.000 2.502 90 K HA 0.767 5.087 4.320 -0.000 0.000 0.257 90 K C -0.993 175.265 176.600 -0.570 0.000 0.938 90 K CA -0.956 55.106 56.287 -0.374 0.000 0.819 90 K CB 1.792 34.056 32.500 -0.393 0.000 1.333 90 K HN 0.542 nan 8.250 nan 0.000 0.434 91 I N 3.441 123.619 120.570 -0.654 0.000 2.509 91 I HA 0.429 4.599 4.170 -0.000 0.000 0.293 91 I C -1.166 174.535 176.117 -0.693 0.000 1.020 91 I CA -0.842 60.130 61.300 -0.546 0.000 1.088 91 I CB 1.231 39.081 38.000 -0.249 0.000 1.267 91 I HN 0.415 nan 8.210 nan 0.000 0.430 92 F N 4.930 124.869 119.950 -0.019 0.000 2.507 92 F HA 0.574 5.100 4.527 -0.001 0.000 0.325 92 F C -0.189 175.602 175.800 -0.015 0.000 1.116 92 F CA -1.015 56.975 58.000 -0.017 0.000 0.930 92 F CB 1.753 40.741 39.000 -0.020 0.000 1.146 92 F HN -0.050 nan 8.300 nan 0.000 0.447 93 V N 2.619 122.624 119.914 0.152 0.000 2.417 93 V HA 0.703 4.823 4.120 -0.000 0.000 0.291 93 V C -0.385 175.753 176.094 0.074 0.000 1.024 93 V CA -0.553 61.796 62.300 0.081 0.000 0.861 93 V CB 1.566 33.415 31.823 0.042 0.000 0.985 93 V HN 0.886 nan 8.190 nan 0.000 0.436 94 S N 5.686 121.418 115.700 0.053 0.000 2.632 94 S HA 0.798 5.267 4.470 -0.000 0.000 0.289 94 S C -3.163 171.448 174.600 0.019 0.000 1.115 94 S CA -1.785 56.434 58.200 0.031 0.000 0.889 94 S CB 2.563 65.776 63.200 0.021 0.000 1.116 94 S HN 0.475 nan 8.310 nan 0.000 0.486 95 P HA 0.435 nan 4.420 nan 0.000 0.278 95 P C -1.113 176.189 177.300 0.005 0.000 1.238 95 P CA -0.500 62.605 63.100 0.007 0.000 0.794 95 P CB 0.806 32.509 31.700 0.004 0.000 0.955 96 V N 3.040 122.957 119.914 0.004 0.000 2.487 96 V HA 0.160 4.280 4.120 -0.000 0.000 0.298 96 V C 0.768 176.862 176.094 0.001 0.000 1.028 96 V CA -0.192 62.109 62.300 0.002 0.000 0.860 96 V CB 1.623 33.448 31.823 0.003 0.000 0.991 96 V HN 0.489 nan 8.190 nan 0.000 0.427 97 D N 2.438 122.838 120.400 -0.000 0.000 2.240 97 D HA 0.044 4.683 4.640 -0.000 0.000 0.206 97 D C 0.648 176.947 176.300 -0.001 0.000 0.963 97 D CA 0.883 54.883 54.000 -0.001 0.000 0.863 97 D CB 0.833 41.632 40.800 -0.002 0.000 0.973 97 D HN 0.626 nan 8.370 nan 0.000 0.501 98 Q N -0.458 119.341 119.800 -0.001 0.000 2.391 98 Q HA 0.348 4.688 4.340 -0.000 0.000 0.279 98 Q C -1.697 174.302 176.000 -0.001 0.000 1.028 98 Q CA -0.438 55.364 55.803 -0.001 0.000 0.836 98 Q CB 2.175 30.913 28.738 -0.002 0.000 1.414 98 Q HN -0.168 nan 8.270 nan 0.000 0.397 99 T N 2.868 117.421 114.554 -0.001 0.000 2.876 99 T HA 0.723 5.072 4.350 -0.000 0.000 0.289 99 T C -1.136 173.564 174.700 -0.001 0.000 1.014 99 T CA -0.402 61.698 62.100 -0.001 0.000 0.986 99 T CB 0.849 69.717 68.868 -0.000 0.000 1.021 99 T HN 0.439 nan 8.240 nan 0.000 0.458 100 I N 1.816 122.385 120.570 -0.001 0.000 2.534 100 I HA 0.435 4.605 4.170 -0.000 0.000 0.288 100 I C -0.085 176.032 176.117 -0.001 0.000 1.077 100 I CA -0.723 60.576 61.300 -0.001 0.000 1.051 100 I CB 2.060 40.059 38.000 -0.001 0.000 1.234 100 I HN 0.406 nan 8.210 nan 0.000 0.425 101 R N 5.847 126.346 120.500 -0.001 0.000 2.234 101 R HA 0.461 4.800 4.340 -0.000 0.000 0.324 101 R C 0.517 176.816 176.300 -0.001 0.000 1.054 101 R CA -0.221 55.879 56.100 -0.001 0.000 0.912 101 R CB 0.637 30.936 30.300 -0.001 0.000 1.030 101 R HN 0.760 nan 8.270 nan 0.000 0.455 102 I N 3.766 124.335 120.570 -0.001 0.000 2.252 102 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 102 I C 2.488 178.604 176.117 -0.001 0.000 1.102 102 I CA 1.160 62.460 61.300 -0.001 0.000 1.385 102 I CB -0.263 37.736 38.000 -0.001 0.000 1.064 102 I HN 0.722 nan 8.210 nan 0.000 0.414 103 R N 0.753 121.252 120.500 -0.001 0.000 2.105 103 R HA -0.186 4.153 4.340 -0.000 0.000 0.239 103 R C 2.084 178.383 176.300 -0.001 0.000 1.135 103 R CA 2.208 58.307 56.100 -0.001 0.000 0.967 103 R CB -0.086 30.213 30.300 -0.001 0.000 0.861 103 R HN 0.515 nan 8.270 nan 0.000 0.442 104 T N -5.502 109.052 114.554 -0.001 0.000 2.959 104 T HA 0.251 4.601 4.350 -0.000 0.000 0.254 104 T C 1.273 175.973 174.700 -0.001 0.000 1.003 104 T CA 0.381 62.481 62.100 -0.001 0.000 0.950 104 T CB 0.905 69.773 68.868 -0.001 0.000 1.090 104 T HN 0.340 nan 8.240 nan 0.000 0.503 105 G N 1.681 110.481 108.800 -0.001 0.000 2.168 105 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.263 105 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.263 105 G C -0.168 174.732 174.900 -0.001 0.000 0.977 105 G CA 0.323 45.422 45.100 -0.001 0.000 0.659 105 G HN 0.690 nan 8.290 nan 0.000 0.533 106 E N 0.225 120.424 120.200 -0.001 0.000 2.415 106 E HA 0.432 4.782 4.350 -0.000 0.000 0.262 106 E C 0.525 177.124 176.600 -0.001 0.000 1.038 106 E CA 0.407 56.807 56.400 -0.001 0.000 0.921 106 E CB 0.491 30.191 29.700 -0.001 0.000 0.950 106 E HN 0.360 nan 8.360 nan 0.000 0.438 107 K N 2.429 122.829 120.400 -0.001 0.000 2.267 107 K HA 0.258 4.577 4.320 -0.000 0.000 0.246 107 K C -0.136 176.464 176.600 -0.000 0.000 0.954 107 K CA -0.798 55.489 56.287 -0.001 0.000 0.824 107 K CB 1.281 33.780 32.500 -0.001 0.000 1.167 107 K HN 0.484 nan 8.250 nan 0.000 0.431 108 N N 0.461 119.161 118.700 -0.000 0.000 1.222 108 N HA -0.372 4.367 4.740 -0.000 0.000 0.134 108 N C 1.111 176.621 175.510 -0.000 0.000 0.787 108 N CA 1.746 54.796 53.050 -0.000 0.000 0.929 108 N CB -1.483 37.004 38.487 -0.000 0.000 1.170 108 N HN 0.715 nan 8.380 nan 0.000 0.541 109 A N 0.716 123.536 122.820 0.000 0.000 1.915 109 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 109 A C 1.648 179.232 177.584 -0.000 0.000 1.198 109 A CA 2.890 54.927 52.037 0.000 0.000 0.647 109 A CB -0.763 18.237 19.000 0.000 0.000 0.825 109 A HN 0.669 nan 8.150 nan 0.000 0.456 110 D N -0.391 120.009 120.400 -0.000 0.000 2.178 110 D HA 0.019 4.659 4.640 -0.000 0.000 0.202 110 D C 2.004 178.304 176.300 -0.000 0.000 0.974 110 D CA 1.350 55.350 54.000 -0.000 0.000 0.841 110 D CB -0.344 40.456 40.800 -0.000 0.000 0.953 110 D HN 0.504 nan 8.370 nan 0.000 0.478 111 A N -0.049 122.771 122.820 -0.000 0.000 2.167 111 A HA 0.067 4.387 4.320 -0.000 0.000 0.214 111 A C 2.130 179.714 177.584 -0.000 0.000 1.151 111 A CA 0.308 52.345 52.037 -0.000 0.000 0.735 111 A CB -0.173 18.826 19.000 -0.000 0.000 0.802 111 A HN 0.161 nan 8.150 nan 0.000 0.467 112 I N -0.483 120.087 120.570 -0.000 0.000 3.172 112 I HA -0.002 4.168 4.170 -0.000 0.000 0.278 112 I C 0.744 176.860 176.117 -0.000 0.000 1.174 112 I CA 0.322 61.622 61.300 0.000 0.000 1.445 112 I CB 0.213 38.214 38.000 0.000 0.000 1.175 112 I HN 0.242 nan 8.210 nan 0.000 0.447 113 S N 1.450 117.150 115.700 -0.000 0.000 2.652 113 S HA 0.663 5.133 4.470 -0.000 0.000 0.270 113 S C 0.102 174.702 174.600 -0.000 0.000 1.243 113 S CA -0.906 57.294 58.200 -0.000 0.000 0.999 113 S CB 1.598 64.798 63.200 -0.000 0.000 0.973 113 S HN 0.173 nan 8.310 nan 0.000 0.544 114 A N 0.417 123.237 122.820 -0.000 0.000 2.371 114 A HA 0.537 4.857 4.320 -0.000 0.000 0.257 114 A C 0.567 178.151 177.584 -0.000 0.000 1.089 114 A CA 0.328 52.365 52.037 -0.000 0.000 0.794 114 A CB -1.299 17.701 19.000 -0.000 0.000 1.029 114 A HN 2.508 nan 8.150 nan 0.000 0.488 115 W N 0.000 121.300 121.300 -0.000 0.000 2.388 115 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 115 W CA 0.000 57.345 57.345 0.000 0.000 1.226 115 W CB 0.000 29.460 29.460 0.000 0.000 1.126 115 W HN 0.000 nan 8.180 nan 0.000 0.535