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 3le5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEVTIEIKN KTGLHARPAA LFVQTASKFS SQIWVEKDNK KVNAKSIMGI DATA SEQUENCE MSLGVSQGNV VKLSAEGDDE EEAIKALVDL IESKFGE 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N 2.803 123.201 120.400 -0.003 0.000 2.471 2 K HA 0.599 4.920 4.320 0.001 0.000 0.252 2 K C -1.708 174.890 176.600 -0.003 0.000 0.938 2 K CA -0.220 56.065 56.287 -0.003 0.000 0.796 2 K CB 1.872 34.371 32.500 -0.003 0.000 1.161 2 K HN 0.675 nan 8.250 nan 0.000 0.425 3 E N 3.185 123.383 120.200 -0.003 0.000 2.292 3 E HA 0.592 4.943 4.350 0.001 0.000 0.272 3 E C -1.588 175.010 176.600 -0.004 0.000 0.881 3 E CA -1.020 55.378 56.400 -0.004 0.000 0.754 3 E CB 1.740 31.438 29.700 -0.004 0.000 1.201 3 E HN 0.415 nan 8.360 nan 0.000 0.425 4 V N 0.637 120.549 119.914 -0.004 0.000 2.733 4 V HA 0.616 4.737 4.120 0.001 0.000 0.306 4 V C -0.409 175.682 176.094 -0.005 0.000 1.084 4 V CA -0.438 61.859 62.300 -0.004 0.000 0.905 4 V CB 1.233 33.053 31.823 -0.004 0.000 1.010 4 V HN 0.738 nan 8.190 nan 0.000 0.424 5 T N 3.843 118.395 114.554 -0.004 0.000 2.743 5 T HA 0.761 5.112 4.350 0.001 0.000 0.293 5 T C -0.460 174.237 174.700 -0.004 0.000 0.945 5 T CA -0.288 61.809 62.100 -0.005 0.000 1.030 5 T CB 0.953 69.819 68.868 -0.004 0.000 0.912 5 T HN 1.081 nan 8.240 nan 0.000 0.483 6 I N 1.788 122.355 120.570 -0.005 0.000 2.865 6 I HA 0.525 4.696 4.170 0.001 0.000 0.302 6 I C -0.647 175.467 176.117 -0.005 0.000 1.140 6 I CA -1.079 60.218 61.300 -0.004 0.000 1.021 6 I CB 2.421 40.418 38.000 -0.005 0.000 1.233 6 I HN 0.806 nan 8.210 nan 0.000 0.427 7 E N 6.446 126.644 120.200 -0.003 0.000 2.227 7 E HA 0.313 4.664 4.350 0.001 0.000 0.282 7 E C -1.103 175.496 176.600 -0.002 0.000 1.015 7 E CA -0.759 55.639 56.400 -0.002 0.000 0.823 7 E CB 1.061 30.761 29.700 0.000 0.000 1.081 7 E HN 0.380 nan 8.360 nan 0.000 0.396 8 I N 5.389 125.958 120.570 -0.002 0.000 2.322 8 I HA 0.086 4.257 4.170 0.001 0.000 0.292 8 I C 0.668 176.788 176.117 0.005 0.000 1.060 8 I CA 0.296 61.595 61.300 -0.001 0.000 1.309 8 I CB 0.718 38.714 38.000 -0.007 0.000 1.415 8 I HN 0.663 nan 8.210 nan 0.000 0.492 9 K N 3.880 124.284 120.400 0.006 0.000 2.355 9 K HA 0.074 4.395 4.320 0.001 0.000 0.198 9 K C 0.693 177.300 176.600 0.011 0.000 1.039 9 K CA -0.212 56.080 56.287 0.008 0.000 1.075 9 K CB 0.366 32.870 32.500 0.005 0.000 0.870 9 K HN 0.649 nan 8.250 nan 0.000 0.540 10 N N 1.576 120.284 118.700 0.012 0.000 2.444 10 N HA -0.044 4.697 4.740 0.001 0.000 0.255 10 N C 0.983 176.507 175.510 0.023 0.000 1.255 10 N CA 0.562 53.620 53.050 0.014 0.000 0.933 10 N CB 0.791 39.286 38.487 0.012 0.000 1.143 10 N HN -0.123 nan 8.380 nan 0.000 0.453 11 K N 0.942 121.354 120.400 0.020 0.000 1.980 11 K HA -0.177 4.144 4.320 0.001 0.000 0.223 11 K C 1.799 178.423 176.600 0.041 0.000 1.052 11 K CA 2.759 59.058 56.287 0.021 0.000 0.974 11 K CB -2.207 30.299 32.500 0.010 0.000 0.734 11 K HN 0.928 nan 8.250 nan 0.000 0.447 12 T N -1.972 112.613 114.554 0.051 0.000 3.473 12 T HA 0.406 4.757 4.350 0.001 0.000 0.247 12 T C 1.565 176.384 174.700 0.199 0.000 1.010 12 T CA 0.523 62.688 62.100 0.108 0.000 0.940 12 T CB -1.030 67.883 68.868 0.074 0.000 1.068 12 T HN 1.318 nan 8.240 nan 0.000 0.604 13 G N 2.807 111.682 108.800 0.126 0.000 2.693 13 G HA2 -0.326 3.635 3.960 0.001 0.000 0.354 13 G HA3 -0.326 3.635 3.960 0.001 0.000 0.354 13 G C 0.399 175.308 174.900 0.015 0.000 1.207 13 G CA 0.800 45.936 45.100 0.061 0.000 0.958 13 G HN 0.658 nan 8.290 nan 0.000 0.560 14 L N 0.648 121.836 121.223 -0.058 0.000 3.209 14 L HA 0.336 4.677 4.340 0.001 0.000 0.279 14 L C 0.206 177.019 176.870 -0.095 0.000 1.301 14 L CA -0.581 54.218 54.840 -0.067 0.000 1.004 14 L CB 0.412 42.423 42.059 -0.081 0.000 1.402 14 L HN 0.406 nan 8.230 nan 0.000 0.577 15 H N 0.822 119.879 119.070 -0.020 0.000 2.848 15 H HA 0.330 4.887 4.556 0.001 0.000 0.317 15 H C 0.622 175.926 175.328 -0.039 0.000 1.046 15 H CA 0.548 56.580 56.048 -0.027 0.000 1.470 15 H CB 1.185 30.931 29.762 -0.026 0.000 1.483 15 H HN 0.323 nan 8.280 nan 0.000 0.548 16 A N 3.811 126.673 122.820 0.070 0.000 2.504 16 A HA 0.115 4.436 4.320 0.001 0.000 0.263 16 A C 1.835 179.408 177.584 -0.018 0.000 0.885 16 A CA -0.419 51.622 52.037 0.006 0.000 1.086 16 A CB 0.064 19.058 19.000 -0.010 0.000 1.203 16 A HN 0.757 nan 8.150 nan 0.000 0.496 17 R N 1.365 121.868 120.500 0.005 0.000 2.083 17 R HA -0.091 4.250 4.340 0.001 0.000 0.237 17 R C -0.600 175.625 176.300 -0.125 0.000 1.137 17 R CA 2.527 58.614 56.100 -0.021 0.000 0.951 17 R CB -0.823 29.491 30.300 0.023 0.000 0.851 17 R HN 0.463 nan 8.270 nan 0.000 0.434 18 P HA -0.244 nan 4.420 nan 0.000 0.205 18 P C 0.864 177.958 177.300 -0.344 0.000 1.164 18 P CA 2.305 65.019 63.100 -0.643 0.000 0.938 18 P CB -0.358 30.977 31.700 -0.609 0.000 0.777 19 A N -0.388 122.311 122.820 -0.202 0.000 2.255 19 A HA -0.131 4.190 4.320 0.001 0.000 0.218 19 A C 2.312 179.934 177.584 0.063 0.000 1.175 19 A CA 2.202 54.211 52.037 -0.047 0.000 0.682 19 A CB -1.417 17.553 19.000 -0.051 0.000 0.784 19 A HN 0.366 nan 8.150 nan 0.000 0.482 20 A N -0.625 122.204 122.820 0.014 0.000 1.862 20 A HA 0.236 4.557 4.320 0.001 0.000 0.211 20 A C 1.990 179.629 177.584 0.092 0.000 1.220 20 A CA 1.020 53.085 52.037 0.046 0.000 0.616 20 A CB -0.462 18.548 19.000 0.016 0.000 0.878 20 A HN 0.404 nan 8.150 nan 0.000 0.453 21 L N -1.484 119.805 121.223 0.109 0.000 2.201 21 L HA -0.082 4.258 4.340 0.001 0.000 0.212 21 L C 2.335 179.341 176.870 0.228 0.000 1.105 21 L CA 0.911 55.848 54.840 0.162 0.000 0.775 21 L CB -0.386 41.807 42.059 0.223 0.000 0.913 21 L HN 0.530 nan 8.230 nan 0.000 0.440 22 F N 0.440 120.481 119.950 0.152 0.000 2.000 22 F HA -0.246 4.283 4.527 0.003 0.000 0.295 22 F C 2.313 178.178 175.800 0.109 0.000 1.159 22 F CA 1.942 60.053 58.000 0.185 0.000 1.171 22 F CB -0.444 38.657 39.000 0.169 0.000 0.971 22 F HN -0.289 nan 8.300 nan 0.000 0.479 23 V N 0.681 120.762 119.914 0.278 0.000 2.546 23 V HA -0.356 3.765 4.120 0.001 0.000 0.254 23 V C 2.211 178.307 176.094 0.004 0.000 1.076 23 V CA 2.249 64.623 62.300 0.122 0.000 1.087 23 V CB -0.993 30.928 31.823 0.163 0.000 0.674 23 V HN 0.500 nan 8.190 nan 0.000 0.470 24 Q N -0.663 119.148 119.800 0.018 0.000 2.046 24 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 24 Q C 2.428 178.393 176.000 -0.058 0.000 0.975 24 Q CA 2.005 57.799 55.803 -0.014 0.000 0.836 24 Q CB -0.383 28.360 28.738 0.010 0.000 0.896 24 Q HN 0.610 nan 8.270 nan 0.000 0.428 25 T N 1.051 115.573 114.554 -0.054 0.000 2.674 25 T HA -0.160 4.191 4.350 0.001 0.000 0.265 25 T C 1.938 176.631 174.700 -0.011 0.000 1.039 25 T CA 1.327 63.399 62.100 -0.047 0.000 1.150 25 T CB -0.397 68.466 68.868 -0.009 0.000 0.864 25 T HN 0.400 nan 8.240 nan 0.000 0.427 26 A N 1.044 123.777 122.820 -0.146 0.000 2.024 26 A HA -0.109 4.211 4.320 0.001 0.000 0.220 26 A C 2.520 180.115 177.584 0.018 0.000 1.164 26 A CA 1.919 53.897 52.037 -0.099 0.000 0.643 26 A CB -0.697 18.090 19.000 -0.354 0.000 0.806 26 A HN 0.440 nan 8.150 nan 0.000 0.451 27 S N -0.799 114.871 115.700 -0.049 0.000 2.470 27 S HA -0.048 4.423 4.470 0.001 0.000 0.225 27 S C 1.788 176.320 174.600 -0.114 0.000 1.006 27 S CA 0.928 59.094 58.200 -0.057 0.000 0.934 27 S CB 0.019 63.187 63.200 -0.053 0.000 0.778 27 S HN 0.580 nan 8.310 nan 0.000 0.517 28 K N 0.680 120.935 120.400 -0.241 0.000 2.574 28 K HA 0.147 4.468 4.320 0.001 0.000 0.193 28 K C -0.048 176.191 176.600 -0.602 0.000 1.035 28 K CA 0.394 56.402 56.287 -0.465 0.000 0.982 28 K CB -0.588 31.518 32.500 -0.658 0.000 0.795 28 K HN 0.385 nan 8.250 nan 0.000 0.491 29 F N -0.701 119.199 119.950 -0.083 0.000 2.556 29 F HA 0.290 4.816 4.527 -0.002 0.000 0.327 29 F C 1.741 177.492 175.800 -0.081 0.000 1.059 29 F CA -0.869 57.083 58.000 -0.080 0.000 0.953 29 F CB 1.750 40.694 39.000 -0.094 0.000 1.227 29 F HN -0.057 nan 8.300 nan 0.000 0.478 30 S N -0.828 114.958 115.700 0.143 0.000 2.421 30 S HA 0.017 4.488 4.470 0.001 0.000 0.224 30 S C 0.686 175.293 174.600 0.012 0.000 1.035 30 S CA 0.088 58.316 58.200 0.047 0.000 0.953 30 S CB -0.460 62.761 63.200 0.035 0.000 0.810 30 S HN 0.428 nan 8.310 nan 0.000 0.497 31 S N 2.628 118.338 115.700 0.016 0.000 2.626 31 S HA 0.014 4.485 4.470 0.001 0.000 0.303 31 S C 0.006 174.509 174.600 -0.161 0.000 1.256 31 S CA -0.078 58.082 58.200 -0.066 0.000 1.069 31 S CB 0.147 63.285 63.200 -0.103 0.000 0.807 31 S HN 0.676 nan 8.310 nan 0.000 0.500 32 Q N 2.765 122.417 119.800 -0.247 0.000 2.337 32 Q HA 0.356 4.697 4.340 0.001 0.000 0.270 32 Q C -0.752 174.722 176.000 -0.877 0.000 1.002 32 Q CA 0.270 55.765 55.803 -0.513 0.000 0.888 32 Q CB 0.351 28.779 28.738 -0.518 0.000 1.222 32 Q HN 0.595 nan 8.270 nan 0.000 0.400 33 I N 3.156 123.200 120.570 -0.877 0.000 2.689 33 I HA 0.523 4.694 4.170 0.001 0.000 0.299 33 I C -0.683 175.001 176.117 -0.722 0.000 1.059 33 I CA -0.989 59.907 61.300 -0.672 0.000 1.055 33 I CB 1.660 39.499 38.000 -0.268 0.000 1.243 33 I HN 0.595 nan 8.210 nan 0.000 0.425 34 W N 3.364 124.701 121.300 0.061 0.000 2.950 34 W HA 0.639 5.300 4.660 0.001 0.000 0.340 34 W C -1.354 175.225 176.519 0.099 0.000 1.139 34 W CA -0.801 56.588 57.345 0.073 0.000 1.188 34 W CB 1.999 31.487 29.460 0.046 0.000 1.426 34 W HN 0.027 nan 8.180 nan 0.000 0.531 35 V N 1.195 121.304 119.914 0.325 0.000 2.443 35 V HA 0.249 4.369 4.120 0.001 0.000 0.293 35 V C -0.415 175.769 176.094 0.150 0.000 1.021 35 V CA -0.802 61.628 62.300 0.216 0.000 0.848 35 V CB 1.787 33.706 31.823 0.160 0.000 0.998 35 V HN 0.542 nan 8.190 nan 0.000 0.424 36 E N 4.495 124.763 120.200 0.113 0.000 2.155 36 E HA 0.433 4.784 4.350 0.001 0.000 0.264 36 E C -0.867 175.757 176.600 0.040 0.000 0.886 36 E CA -0.673 55.767 56.400 0.067 0.000 0.752 36 E CB 1.325 31.052 29.700 0.046 0.000 1.133 36 E HN 0.609 nan 8.360 nan 0.000 0.414 37 K N 3.546 123.962 120.400 0.027 0.000 2.507 37 K HA 0.258 4.579 4.320 0.001 0.000 0.253 37 K C -0.855 175.750 176.600 0.009 0.000 0.969 37 K CA 0.796 57.091 56.287 0.013 0.000 0.908 37 K CB 0.703 33.205 32.500 0.004 0.000 1.127 37 K HN 0.807 nan 8.250 nan 0.000 0.437 38 D N 3.366 123.770 120.400 0.006 0.000 2.716 38 D HA -0.174 4.467 4.640 0.001 0.000 0.239 38 D C -0.065 176.236 176.300 0.001 0.000 1.125 38 D CA 0.938 54.940 54.000 0.002 0.000 0.681 38 D CB -1.974 38.827 40.800 0.001 0.000 1.070 38 D HN 0.896 nan 8.370 nan 0.000 0.432 39 N N -2.306 116.395 118.700 0.000 0.000 2.747 39 N HA -0.124 4.617 4.740 0.001 0.000 0.249 39 N C -0.132 175.379 175.510 0.002 0.000 1.107 39 N CA 1.666 54.714 53.050 -0.004 0.000 0.707 39 N CB -1.230 37.253 38.487 -0.008 0.000 1.054 39 N HN 1.245 nan 8.380 nan 0.000 0.555 40 K N 0.509 120.916 120.400 0.011 0.000 2.507 40 K HA 0.395 4.716 4.320 0.001 0.000 0.253 40 K C -0.428 176.196 176.600 0.039 0.000 0.969 40 K CA -0.684 55.615 56.287 0.021 0.000 0.908 40 K CB 1.207 33.718 32.500 0.019 0.000 1.127 40 K HN 0.254 nan 8.250 nan 0.000 0.437 41 K N 2.361 122.789 120.400 0.048 0.000 2.156 41 K HA 0.614 4.935 4.320 0.001 0.000 0.271 41 K C -0.589 176.092 176.600 0.134 0.000 0.995 41 K CA -0.593 55.749 56.287 0.092 0.000 0.890 41 K CB 1.501 34.032 32.500 0.052 0.000 1.073 41 K HN 0.558 nan 8.250 nan 0.000 0.454 42 V N 0.753 120.778 119.914 0.186 0.000 3.087 42 V HA 0.404 4.525 4.120 0.001 0.000 0.306 42 V C -0.957 175.254 176.094 0.196 0.000 1.187 42 V CA -1.248 61.152 62.300 0.166 0.000 0.999 42 V CB 1.834 33.720 31.823 0.104 0.000 1.049 42 V HN 0.801 nan 8.190 nan 0.000 0.431 43 N N 2.202 120.982 118.700 0.133 0.000 2.452 43 N HA 0.269 5.010 4.740 0.001 0.000 0.266 43 N C 1.132 176.691 175.510 0.081 0.000 1.209 43 N CA 0.690 53.767 53.050 0.045 0.000 0.929 43 N CB 1.862 40.354 38.487 0.008 0.000 1.063 43 N HN 1.108 nan 8.380 nan 0.000 0.472 44 A N 4.565 127.434 122.820 0.081 0.000 2.121 44 A HA -0.096 4.225 4.320 0.001 0.000 0.218 44 A C 1.659 179.345 177.584 0.169 0.000 1.154 44 A CA 1.153 53.341 52.037 0.251 0.000 0.679 44 A CB -0.043 19.080 19.000 0.206 0.000 0.795 44 A HN 0.776 nan 8.150 nan 0.000 0.458 45 K N -0.081 120.343 120.400 0.039 0.000 2.444 45 K HA 0.086 4.407 4.320 0.001 0.000 0.193 45 K C 0.427 177.053 176.600 0.044 0.000 1.024 45 K CA 0.428 56.724 56.287 0.016 0.000 1.077 45 K CB 0.245 32.725 32.500 -0.033 0.000 0.833 45 K HN 0.292 nan 8.250 nan 0.000 0.517 46 S N 1.049 116.790 115.700 0.069 0.000 2.448 46 S HA 0.179 4.650 4.470 0.001 0.000 0.320 46 S C 0.819 175.468 174.600 0.081 0.000 1.071 46 S CA -0.682 57.555 58.200 0.061 0.000 1.113 46 S CB 0.685 63.914 63.200 0.048 0.000 0.972 46 S HN 0.179 nan 8.310 nan 0.000 0.465 47 I N 5.990 126.601 120.570 0.069 0.000 2.335 47 I HA -0.116 4.055 4.170 0.001 0.000 0.251 47 I C 2.585 178.724 176.117 0.037 0.000 1.129 47 I CA 2.491 63.828 61.300 0.062 0.000 1.402 47 I CB -0.435 37.591 38.000 0.044 0.000 1.069 47 I HN 0.821 nan 8.210 nan 0.000 0.424 48 M N -0.444 119.175 119.600 0.032 0.000 2.065 48 M HA -0.002 4.479 4.480 0.001 0.000 0.259 48 M C 2.488 178.801 176.300 0.023 0.000 1.069 48 M CA 2.389 57.702 55.300 0.022 0.000 1.110 48 M CB -2.583 30.030 32.600 0.021 0.000 1.328 48 M HN 0.427 nan 8.290 nan 0.000 0.405 49 G N 0.531 109.352 108.800 0.036 0.000 2.446 49 G HA2 -0.122 3.839 3.960 0.001 0.000 0.217 49 G HA3 -0.122 3.839 3.960 0.001 0.000 0.217 49 G C 1.555 176.469 174.900 0.023 0.000 1.168 49 G CA 1.272 46.395 45.100 0.039 0.000 0.771 49 G HN 0.629 nan 8.290 nan 0.000 0.551 50 I N 1.177 121.761 120.570 0.023 0.000 2.118 50 I HA -0.206 3.965 4.170 0.001 0.000 0.241 50 I C 3.167 179.256 176.117 -0.047 0.000 1.070 50 I CA 1.300 62.580 61.300 -0.034 0.000 1.327 50 I CB -1.546 36.431 38.000 -0.038 0.000 1.034 50 I HN 0.156 nan 8.210 nan 0.000 0.405 51 M N 0.538 120.124 119.600 -0.024 0.000 2.213 51 M HA -0.098 4.383 4.480 0.001 0.000 0.263 51 M C 2.563 178.851 176.300 -0.020 0.000 1.062 51 M CA 1.680 56.964 55.300 -0.027 0.000 1.105 51 M CB -1.681 30.910 32.600 -0.014 0.000 1.385 51 M HN 0.700 nan 8.290 nan 0.000 0.417 52 S N -0.535 115.160 115.700 -0.009 0.000 2.461 52 S HA 0.041 4.512 4.470 0.001 0.000 0.228 52 S C 1.803 176.400 174.600 -0.006 0.000 1.005 52 S CA 0.669 58.868 58.200 -0.003 0.000 0.942 52 S CB -0.686 62.518 63.200 0.008 0.000 0.776 52 S HN 0.644 nan 8.310 nan 0.000 0.514 53 L N 1.339 122.555 121.223 -0.012 0.000 2.450 53 L HA 0.087 4.427 4.340 0.001 0.000 0.224 53 L C 1.876 178.734 176.870 -0.020 0.000 1.149 53 L CA 0.581 55.413 54.840 -0.014 0.000 0.816 53 L CB -1.245 40.799 42.059 -0.024 0.000 0.932 53 L HN 0.649 nan 8.230 nan 0.000 0.449 54 G N 0.617 109.402 108.800 -0.025 0.000 2.305 54 G HA2 -0.264 3.696 3.960 0.001 0.000 0.287 54 G HA3 -0.264 3.696 3.960 0.001 0.000 0.287 54 G C 0.182 175.065 174.900 -0.028 0.000 1.036 54 G CA 0.242 45.328 45.100 -0.023 0.000 0.887 54 G HN 0.160 nan 8.290 nan 0.000 0.505 55 V N 0.866 120.755 119.914 -0.043 0.000 2.470 55 V HA 0.481 4.602 4.120 0.001 0.000 0.276 55 V C 0.813 176.884 176.094 -0.038 0.000 1.040 55 V CA 0.459 62.733 62.300 -0.043 0.000 1.008 55 V CB 1.260 33.042 31.823 -0.067 0.000 0.990 55 V HN 0.501 nan 8.190 nan 0.000 0.477 56 S N 3.463 119.150 115.700 -0.022 0.000 2.689 56 S HA 0.431 4.902 4.470 0.001 0.000 0.306 56 S C -0.327 174.272 174.600 -0.001 0.000 1.104 56 S CA -0.735 57.456 58.200 -0.014 0.000 0.973 56 S CB 1.413 64.607 63.200 -0.011 0.000 1.121 56 S HN 0.790 nan 8.310 nan 0.000 0.523 57 Q N -0.030 119.774 119.800 0.006 0.000 2.304 57 Q HA 0.256 4.597 4.340 0.001 0.000 0.315 57 Q C 1.135 177.143 176.000 0.013 0.000 1.075 57 Q CA 1.421 57.235 55.803 0.019 0.000 0.988 57 Q CB -0.230 28.518 28.738 0.017 0.000 1.146 57 Q HN 1.129 nan 8.270 nan 0.000 0.383 58 G N 3.397 112.208 108.800 0.017 0.000 2.232 58 G HA2 -0.288 3.673 3.960 0.001 0.000 0.226 58 G HA3 -0.288 3.673 3.960 0.001 0.000 0.226 58 G C 0.003 174.909 174.900 0.010 0.000 0.996 58 G CA 0.104 45.211 45.100 0.012 0.000 0.626 58 G HN 0.714 nan 8.290 nan 0.000 0.509 59 N N 0.203 118.908 118.700 0.008 0.000 2.513 59 N HA 0.430 5.171 4.740 0.001 0.000 0.268 59 N C 0.024 175.539 175.510 0.009 0.000 1.180 59 N CA -0.007 53.046 53.050 0.005 0.000 0.948 59 N CB 1.283 39.769 38.487 -0.002 0.000 1.083 59 N HN 0.119 nan 8.380 nan 0.000 0.455 60 V N 3.678 123.597 119.914 0.008 0.000 2.407 60 V HA 0.357 4.478 4.120 0.001 0.000 0.278 60 V C 0.259 176.360 176.094 0.013 0.000 1.037 60 V CA -0.496 61.811 62.300 0.012 0.000 0.900 60 V CB 0.973 32.802 31.823 0.010 0.000 0.983 60 V HN 0.413 nan 8.190 nan 0.000 0.459 61 V N 2.210 122.135 119.914 0.019 0.000 3.074 61 V HA 0.681 4.802 4.120 0.001 0.000 0.314 61 V C -0.532 175.585 176.094 0.040 0.000 1.117 61 V CA -1.216 61.099 62.300 0.025 0.000 1.014 61 V CB 2.039 33.874 31.823 0.021 0.000 1.057 61 V HN 0.749 nan 8.190 nan 0.000 0.438 62 K N 2.047 122.476 120.400 0.049 0.000 2.263 62 K HA 0.589 4.910 4.320 0.001 0.000 0.272 62 K C -1.285 175.375 176.600 0.099 0.000 1.033 62 K CA -0.592 55.730 56.287 0.058 0.000 0.884 62 K CB 1.160 33.683 32.500 0.039 0.000 1.107 62 K HN 0.785 nan 8.250 nan 0.000 0.460 63 L N 4.158 125.447 121.223 0.110 0.000 2.257 63 L HA 0.259 4.600 4.340 0.001 0.000 0.290 63 L C -0.302 176.660 176.870 0.155 0.000 1.044 63 L CA -0.308 54.624 54.840 0.154 0.000 0.810 63 L CB 1.375 43.520 42.059 0.142 0.000 1.193 63 L HN 0.721 nan 8.230 nan 0.000 0.425 64 S N 2.835 118.680 115.700 0.242 0.000 2.566 64 S HA 0.940 5.410 4.470 0.001 0.000 0.298 64 S C -0.633 174.190 174.600 0.372 0.000 1.083 64 S CA -0.730 57.648 58.200 0.296 0.000 0.978 64 S CB 2.573 65.950 63.200 0.295 0.000 1.073 64 S HN 0.641 nan 8.310 nan 0.000 0.491 65 A N 0.812 123.798 122.820 0.275 0.000 2.539 65 A HA 0.849 5.170 4.320 0.001 0.000 0.296 65 A C -1.079 176.633 177.584 0.213 0.000 1.073 65 A CA -0.678 51.434 52.037 0.124 0.000 0.700 65 A CB 1.736 20.700 19.000 -0.060 0.000 1.296 65 A HN 0.938 nan 8.150 nan 0.000 0.405 66 E N 0.613 120.893 120.200 0.132 0.000 2.361 66 E HA 0.537 4.888 4.350 0.001 0.000 0.270 66 E C -0.329 176.303 176.600 0.052 0.000 0.911 66 E CA 0.126 56.622 56.400 0.160 0.000 0.818 66 E CB 1.454 31.365 29.700 0.352 0.000 1.332 66 E HN 1.587 nan 8.360 nan 0.000 0.402 67 G N 2.402 111.217 108.800 0.024 0.000 2.320 67 G HA2 0.012 3.972 3.960 0.001 0.000 0.296 67 G HA3 0.012 3.972 3.960 0.001 0.000 0.296 67 G C -0.285 174.619 174.900 0.006 0.000 1.306 67 G CA -0.580 44.526 45.100 0.009 0.000 0.836 67 G HN 0.394 nan 8.290 nan 0.000 0.517 68 D N 0.069 120.477 120.400 0.013 0.000 2.351 68 D HA -0.007 4.634 4.640 0.001 0.000 0.216 68 D C 0.836 177.145 176.300 0.015 0.000 0.968 68 D CA 1.734 55.744 54.000 0.017 0.000 0.899 68 D CB 0.254 41.067 40.800 0.022 0.000 0.907 68 D HN 0.519 nan 8.370 nan 0.000 0.514 69 D N -0.933 119.472 120.400 0.007 0.000 2.692 69 D HA -0.065 4.576 4.640 0.001 0.000 0.290 69 D C 1.209 177.442 176.300 -0.111 0.000 1.455 69 D CA -0.146 53.850 54.000 -0.008 0.000 0.796 69 D CB -0.754 40.100 40.800 0.090 0.000 1.131 69 D HN 0.239 nan 8.370 nan 0.000 0.467 70 E N 1.271 121.416 120.200 -0.091 0.000 2.209 70 E HA -0.267 4.084 4.350 0.001 0.000 0.196 70 E C 0.939 177.450 176.600 -0.149 0.000 0.993 70 E CA 1.035 57.360 56.400 -0.125 0.000 0.819 70 E CB -0.094 29.581 29.700 -0.042 0.000 0.745 70 E HN 0.414 nan 8.360 nan 0.000 0.477 71 E N 0.670 120.806 120.200 -0.108 0.000 2.051 71 E HA -0.138 4.212 4.350 0.001 0.000 0.189 71 E C 1.964 178.487 176.600 -0.129 0.000 0.979 71 E CA 1.213 57.559 56.400 -0.091 0.000 0.803 71 E CB 0.038 29.709 29.700 -0.048 0.000 0.761 71 E HN 0.277 nan 8.360 nan 0.000 0.451 72 E N 0.945 121.063 120.200 -0.136 0.000 2.150 72 E HA -0.108 4.243 4.350 0.001 0.000 0.193 72 E C 1.762 178.176 176.600 -0.310 0.000 0.985 72 E CA 1.022 57.352 56.400 -0.116 0.000 0.814 72 E CB -0.148 29.558 29.700 0.010 0.000 0.752 72 E HN 0.251 nan 8.360 nan 0.000 0.466 73 A N 0.638 123.027 122.820 -0.718 0.000 1.929 73 A HA -0.101 4.220 4.320 0.001 0.000 0.216 73 A C 1.998 179.218 177.584 -0.607 0.000 1.176 73 A CA 0.845 52.032 52.037 -1.417 0.000 0.628 73 A CB -0.242 17.713 19.000 -1.742 0.000 0.816 73 A HN 0.121 nan 8.150 nan 0.000 0.444 74 I N 0.010 120.374 120.570 -0.344 0.000 2.286 74 I HA -0.151 4.020 4.170 0.001 0.000 0.245 74 I C 2.334 178.384 176.117 -0.111 0.000 1.104 74 I CA 1.510 62.709 61.300 -0.168 0.000 1.397 74 I CB -1.062 36.883 38.000 -0.092 0.000 1.072 74 I HN 0.435 nan 8.210 nan 0.000 0.417 75 K N 1.471 121.806 120.400 -0.108 0.000 2.074 75 K HA -0.228 4.093 4.320 0.001 0.000 0.209 75 K C 2.126 178.701 176.600 -0.041 0.000 1.048 75 K CA 1.804 58.056 56.287 -0.059 0.000 0.926 75 K CB 0.051 32.524 32.500 -0.045 0.000 0.713 75 K HN 0.236 nan 8.250 nan 0.000 0.444 76 A N 1.697 124.490 122.820 -0.046 0.000 1.829 76 A HA -0.183 4.138 4.320 0.001 0.000 0.216 76 A C 2.222 179.800 177.584 -0.010 0.000 1.207 76 A CA 1.782 53.828 52.037 0.016 0.000 0.622 76 A CB -1.015 18.064 19.000 0.133 0.000 0.846 76 A HN 0.342 nan 8.150 nan 0.000 0.447 77 L N -0.444 120.754 121.223 -0.042 0.000 2.021 77 L HA -0.249 4.091 4.340 0.001 0.000 0.215 77 L C 2.577 179.463 176.870 0.025 0.000 1.074 77 L CA 1.600 56.428 54.840 -0.020 0.000 0.760 77 L CB -0.773 41.253 42.059 -0.054 0.000 0.889 77 L HN 0.297 nan 8.230 nan 0.000 0.433 78 V N -0.294 119.623 119.914 0.004 0.000 2.295 78 V HA -0.304 3.817 4.120 0.001 0.000 0.246 78 V C 2.118 178.189 176.094 -0.039 0.000 1.049 78 V CA 2.094 64.392 62.300 -0.003 0.000 1.024 78 V CB -0.558 31.261 31.823 -0.006 0.000 0.648 78 V HN 0.423 nan 8.190 nan 0.000 0.447 79 D N -0.140 120.238 120.400 -0.038 0.000 2.104 79 D HA -0.171 4.470 4.640 0.001 0.000 0.194 79 D C 1.922 178.169 176.300 -0.088 0.000 0.994 79 D CA 1.275 55.247 54.000 -0.048 0.000 0.830 79 D CB -0.442 40.344 40.800 -0.024 0.000 0.959 79 D HN 0.338 nan 8.370 nan 0.000 0.452 80 L N 0.585 121.755 121.223 -0.089 0.000 2.012 80 L HA -0.146 4.195 4.340 0.001 0.000 0.210 80 L C 2.060 178.652 176.870 -0.464 0.000 1.073 80 L CA 1.509 56.252 54.840 -0.162 0.000 0.748 80 L CB -0.428 41.607 42.059 -0.040 0.000 0.891 80 L HN 0.057 nan 8.230 nan 0.000 0.431 81 I N -0.557 119.768 120.570 -0.409 0.000 2.226 81 I HA -0.280 3.890 4.170 0.001 0.000 0.245 81 I C 2.346 178.252 176.117 -0.351 0.000 1.100 81 I CA 1.489 62.471 61.300 -0.531 0.000 1.374 81 I CB -0.394 37.518 38.000 -0.147 0.000 1.057 81 I HN 0.372 nan 8.210 nan 0.000 0.413 82 E N 0.338 120.422 120.200 -0.193 0.000 2.268 82 E HA -0.166 4.185 4.350 0.001 0.000 0.195 82 E C 2.083 178.620 176.600 -0.104 0.000 0.995 82 E CA 1.422 57.754 56.400 -0.112 0.000 0.836 82 E CB -0.047 29.613 29.700 -0.067 0.000 0.763 82 E HN 0.526 nan 8.360 nan 0.000 0.491 83 S N 0.158 115.774 115.700 -0.140 0.000 2.562 83 S HA 0.030 4.501 4.470 0.001 0.000 0.221 83 S C 0.837 175.399 174.600 -0.063 0.000 0.975 83 S CA 0.096 58.246 58.200 -0.083 0.000 0.918 83 S CB 0.077 63.237 63.200 -0.066 0.000 0.772 83 S HN 0.147 nan 8.310 nan 0.000 0.531 84 K N -0.606 119.722 120.400 -0.120 0.000 3.391 84 K HA -0.202 4.118 4.320 0.001 0.000 0.307 84 K C -0.410 176.305 176.600 0.192 0.000 1.304 84 K CA 0.743 57.038 56.287 0.014 0.000 0.904 84 K CB -2.046 30.492 32.500 0.064 0.000 1.293 84 K HN 0.453 nan 8.250 nan 0.000 0.470 85 F N -2.889 117.085 119.950 0.040 0.000 2.582 85 F HA -0.299 4.229 4.527 0.002 0.000 0.350 85 F C 1.229 177.050 175.800 0.035 0.000 0.615 85 F CA 1.834 59.862 58.000 0.047 0.000 1.488 85 F CB -1.771 37.260 39.000 0.052 0.000 1.958 85 F HN 0.461 nan 8.300 nan 0.000 0.294 86 G N -1.130 107.751 108.800 0.134 0.000 2.163 86 G HA2 -0.137 3.824 3.960 0.001 0.000 0.207 86 G HA3 -0.137 3.824 3.960 0.001 0.000 0.207 86 G C 0.197 175.142 174.900 0.074 0.000 2.263 86 G CA -0.213 44.946 45.100 0.097 0.000 1.616 86 G HN 0.422 nan 8.290 nan 0.000 0.521 87 E N 0.000 120.251 120.200 0.085 0.000 2.725 87 E HA 0.000 4.351 4.350 0.001 0.000 0.291 87 E CA 0.000 56.434 56.400 0.057 0.000 0.976 87 E CB 0.000 29.741 29.700 0.067 0.000 0.812 87 E HN 0.000 nan 8.360 nan 0.000 0.440