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 3bcw_1_B DATA FIRST_RESID 3 DATA SEQUENCE QHDKSRLVRI DTGPXINPVA GKPSRPIAGD ASFRTVTAFE GGQGKVESGV DATA SEQUENCE WESTSGSFQS NTTGYIEYCH IIEGEARLVD PDGTVHAVKA GDAFIXPEGY DATA SEQUENCE TGRWEVDRHV KKIYFVTHL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.038 176.000 0.064 0.000 1.003 3 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 3 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 4 H N -1.037 118.029 119.070 -0.007 0.000 2.977 4 H HA 0.876 5.433 4.556 0.001 0.000 0.350 4 H C -1.414 173.941 175.328 0.044 0.000 1.238 4 H CA -0.789 55.291 56.048 0.054 0.000 1.124 4 H CB 2.510 32.367 29.762 0.158 0.000 1.866 4 H HN 0.718 nan 8.280 nan 0.000 0.550 5 D N -0.203 120.288 120.400 0.152 0.000 2.619 5 D HA 0.147 4.788 4.640 0.001 0.000 0.241 5 D C 1.163 177.579 176.300 0.192 0.000 1.087 5 D CA -0.699 53.350 54.000 0.081 0.000 0.851 5 D CB 2.148 42.979 40.800 0.051 0.000 1.474 5 D HN 0.643 nan 8.370 nan 0.000 0.478 6 K N 0.533 121.018 120.400 0.142 0.000 2.211 6 K HA -0.075 4.246 4.320 0.001 0.000 0.204 6 K C 0.602 177.260 176.600 0.097 0.000 1.047 6 K CA 1.152 57.527 56.287 0.146 0.000 0.935 6 K CB -0.043 32.515 32.500 0.096 0.000 0.728 6 K HN 0.121 nan 8.250 nan 0.000 0.452 7 S N 0.463 116.206 115.700 0.071 0.000 2.582 7 S HA 0.134 4.604 4.470 0.001 0.000 0.234 7 S C -0.267 174.359 174.600 0.043 0.000 0.961 7 S CA -0.617 57.611 58.200 0.046 0.000 0.953 7 S CB 0.176 63.395 63.200 0.032 0.000 0.800 7 S HN 0.242 nan 8.310 nan 0.000 0.471 8 R N 1.763 122.301 120.500 0.063 0.000 2.409 8 R HA 0.464 4.805 4.340 0.001 0.000 0.313 8 R C -1.008 175.322 176.300 0.049 0.000 0.953 8 R CA -0.753 55.379 56.100 0.053 0.000 0.849 8 R CB 0.189 30.527 30.300 0.064 0.000 1.171 8 R HN 0.098 nan 8.270 nan 0.000 0.458 9 L N 4.279 125.512 121.223 0.016 0.000 2.525 9 L HA 0.168 4.509 4.340 0.001 0.000 0.278 9 L C -0.763 176.103 176.870 -0.006 0.000 1.218 9 L CA 0.656 55.489 54.840 -0.013 0.000 0.878 9 L CB 0.820 42.862 42.059 -0.028 0.000 1.127 9 L HN 0.493 nan 8.230 nan 0.000 0.492 10 V N 6.556 126.445 119.914 -0.041 0.000 2.328 10 V HA 0.433 4.554 4.120 0.001 0.000 0.278 10 V C 0.257 176.316 176.094 -0.060 0.000 1.021 10 V CA -0.647 61.638 62.300 -0.025 0.000 0.838 10 V CB 0.886 32.688 31.823 -0.034 0.000 0.999 10 V HN 0.682 nan 8.190 nan 0.000 0.447 11 R N 4.922 125.405 120.500 -0.029 0.000 2.368 11 R HA 0.531 4.872 4.340 0.001 0.000 0.302 11 R C -0.814 175.469 176.300 -0.028 0.000 1.002 11 R CA -0.834 55.242 56.100 -0.039 0.000 0.929 11 R CB 1.531 31.815 30.300 -0.026 0.000 1.073 11 R HN 0.448 nan 8.270 nan 0.000 0.464 12 I N 2.695 123.238 120.570 -0.044 0.000 2.337 12 I HA 0.009 4.179 4.170 0.001 0.000 0.291 12 I C 0.270 176.376 176.117 -0.017 0.000 1.046 12 I CA -0.555 60.725 61.300 -0.033 0.000 1.324 12 I CB 0.474 38.442 38.000 -0.054 0.000 1.409 12 I HN 0.482 nan 8.210 nan 0.000 0.494 13 D N 5.287 125.687 120.400 0.000 0.000 2.338 13 D HA 0.050 4.690 4.640 0.001 0.000 0.255 13 D C 1.076 177.386 176.300 0.016 0.000 1.237 13 D CA 0.025 54.031 54.000 0.009 0.000 0.883 13 D CB 0.852 41.663 40.800 0.018 0.000 1.087 13 D HN 0.628 nan 8.370 nan 0.000 0.485 14 T N 0.657 115.220 114.554 0.015 0.000 3.206 14 T HA 0.378 4.729 4.350 0.001 0.000 0.253 14 T C 1.035 175.757 174.700 0.037 0.000 1.042 14 T CA -0.374 61.743 62.100 0.029 0.000 0.931 14 T CB 0.243 69.125 68.868 0.023 0.000 1.029 14 T HN 0.236 nan 8.240 nan 0.000 0.564 15 G N 2.177 110.995 108.800 0.030 0.000 2.494 15 G HA2 0.557 4.518 3.960 0.001 0.000 0.270 15 G HA3 0.557 4.518 3.960 0.001 0.000 0.270 15 G C -2.079 172.842 174.900 0.036 0.000 1.423 15 G CA -1.316 43.802 45.100 0.031 0.000 1.055 15 G HN 0.258 nan 8.290 nan 0.000 0.536 19 N N 4.455 123.170 118.700 0.025 0.000 2.714 19 N HA -0.105 4.635 4.740 0.001 0.000 0.253 19 N C -2.357 173.171 175.510 0.029 0.000 1.024 19 N CA 0.355 53.419 53.050 0.023 0.000 0.726 19 N CB -0.283 38.216 38.487 0.021 0.000 0.908 19 N HN 0.394 nan 8.380 nan 0.000 0.542 20 P HA 0.150 nan 4.420 nan 0.000 0.272 20 P C -0.275 177.044 177.300 0.032 0.000 1.223 20 P CA -0.359 62.764 63.100 0.038 0.000 0.784 20 P CB 0.837 32.557 31.700 0.033 0.000 0.923 21 V N 1.601 121.541 119.914 0.043 0.000 2.465 21 V HA 0.413 4.534 4.120 0.001 0.000 0.279 21 V C 0.874 176.988 176.094 0.033 0.000 1.045 21 V CA -0.646 61.675 62.300 0.036 0.000 0.938 21 V CB 0.661 32.510 31.823 0.043 0.000 0.986 21 V HN 0.774 nan 8.190 nan 0.000 0.467 22 A N 3.837 126.666 122.820 0.016 0.000 2.371 22 A HA 0.828 5.149 4.320 0.001 0.000 0.257 22 A C 0.523 178.114 177.584 0.011 0.000 1.089 22 A CA 0.410 52.449 52.037 0.004 0.000 0.794 22 A CB 0.630 19.620 19.000 -0.017 0.000 1.029 22 A HN 1.224 nan 8.150 nan 0.000 0.488 23 G N -0.135 108.669 108.800 0.007 0.000 2.682 23 G HA2 0.695 4.656 3.960 0.001 0.000 0.290 23 G HA3 0.695 4.656 3.960 0.001 0.000 0.290 23 G C -0.918 173.855 174.900 -0.212 0.000 1.425 23 G CA -0.002 45.098 45.100 0.000 0.000 0.807 23 G HN 1.370 nan 8.290 nan 0.000 0.482 24 K N -0.681 119.532 120.400 -0.313 0.000 2.512 24 K HA 0.843 5.163 4.320 0.001 0.000 0.263 24 K C -3.246 172.985 176.600 -0.615 0.000 0.966 24 K CA -1.543 54.350 56.287 -0.656 0.000 0.851 24 K CB 0.912 33.194 32.500 -0.363 0.000 1.395 24 K HN 0.565 nan 8.250 nan 0.000 0.440 25 P HA 0.256 nan 4.420 nan 0.000 0.268 25 P C 0.261 177.514 177.300 -0.078 0.000 1.205 25 P CA -0.089 62.831 63.100 -0.300 0.000 0.771 25 P CB 0.675 32.225 31.700 -0.250 0.000 0.858 26 S N 1.762 117.486 115.700 0.040 0.000 2.406 26 S HA -0.058 4.412 4.470 0.001 0.000 0.228 26 S C 0.737 175.377 174.600 0.067 0.000 1.020 26 S CA 1.099 59.330 58.200 0.051 0.000 0.965 26 S CB -0.191 63.057 63.200 0.081 0.000 0.798 26 S HN 0.450 nan 8.310 nan 0.000 0.488 27 R N 1.428 121.997 120.500 0.116 0.000 2.651 27 R HA 0.262 4.603 4.340 0.001 0.000 0.282 27 R C -3.016 173.391 176.300 0.178 0.000 1.565 27 R CA -1.610 54.568 56.100 0.130 0.000 1.661 27 R CB 1.113 31.497 30.300 0.139 0.000 1.189 27 R HN 0.227 nan 8.270 nan 0.000 0.621 28 P HA 0.063 nan 4.420 nan 0.000 0.269 28 P C 0.246 177.632 177.300 0.144 0.000 1.209 28 P CA 0.150 63.345 63.100 0.159 0.000 0.776 28 P CB 1.340 33.079 31.700 0.065 0.000 0.876 29 I N 0.724 121.394 120.570 0.166 0.000 3.132 29 I HA 0.273 4.444 4.170 0.001 0.000 0.255 29 I C 0.976 177.145 176.117 0.088 0.000 1.118 29 I CA 0.457 61.823 61.300 0.110 0.000 1.463 29 I CB 0.178 38.239 38.000 0.101 0.000 1.356 29 I HN 0.377 nan 8.210 nan 0.000 0.463 30 A N -0.538 122.344 122.820 0.104 0.000 2.612 30 A HA 0.575 4.895 4.320 0.001 0.000 0.293 30 A C 0.338 177.981 177.584 0.098 0.000 1.075 30 A CA 0.159 52.245 52.037 0.081 0.000 0.680 30 A CB 0.997 20.034 19.000 0.062 0.000 1.279 30 A HN 0.616 nan 8.150 nan 0.000 0.411 31 G N 0.367 109.209 108.800 0.071 0.000 2.179 31 G HA2 -0.161 3.800 3.960 0.001 0.000 0.260 31 G HA3 -0.161 3.800 3.960 0.001 0.000 0.260 31 G C 0.065 175.001 174.900 0.060 0.000 0.977 31 G CA 0.788 45.931 45.100 0.071 0.000 0.641 31 G HN 1.723 nan 8.290 nan 0.000 0.533 32 D N -0.792 119.633 120.400 0.043 0.000 2.697 32 D HA -0.145 4.496 4.640 0.001 0.000 0.238 32 D C 1.012 177.298 176.300 -0.024 0.000 1.152 32 D CA 1.480 55.477 54.000 -0.005 0.000 0.666 32 D CB -1.506 39.285 40.800 -0.015 0.000 1.037 32 D HN 1.765 nan 8.370 nan 0.000 0.423 33 A N 0.559 123.387 122.820 0.013 0.000 2.540 33 A HA 0.331 4.652 4.320 0.001 0.000 0.239 33 A C 0.797 178.209 177.584 -0.286 0.000 1.061 33 A CA 0.692 52.725 52.037 -0.008 0.000 0.758 33 A CB 0.686 19.818 19.000 0.221 0.000 0.991 33 A HN 0.301 nan 8.150 nan 0.000 0.502 34 S N 1.775 117.343 115.700 -0.220 0.000 2.502 34 S HA 0.757 5.228 4.470 0.001 0.000 0.304 34 S C -0.974 173.534 174.600 -0.153 0.000 1.097 34 S CA -0.621 57.410 58.200 -0.282 0.000 1.045 34 S CB 0.125 63.246 63.200 -0.133 0.000 1.019 34 S HN 0.432 nan 8.310 nan 0.000 0.481 35 F N 3.148 122.942 119.950 -0.260 0.000 2.470 35 F HA 0.701 5.229 4.527 0.001 0.000 0.329 35 F C 0.846 176.481 175.800 -0.275 0.000 1.072 35 F CA -1.218 56.544 58.000 -0.396 0.000 0.989 35 F CB 1.074 39.875 39.000 -0.331 0.000 1.193 35 F HN 0.361 nan 8.300 nan 0.000 0.481 36 R N 0.732 121.152 120.500 -0.132 0.000 2.628 36 R HA 0.648 4.988 4.340 0.001 0.000 0.288 36 R C -1.200 175.072 176.300 -0.046 0.000 0.980 36 R CA -0.677 55.388 56.100 -0.059 0.000 0.891 36 R CB 2.095 32.369 30.300 -0.043 0.000 1.188 36 R HN 0.646 nan 8.270 nan 0.000 0.450 37 T N 1.134 115.726 114.554 0.064 0.000 2.886 37 T HA 0.477 4.828 4.350 0.001 0.000 0.292 37 T C -0.663 174.126 174.700 0.149 0.000 1.012 37 T CA -0.562 61.636 62.100 0.163 0.000 0.982 37 T CB 2.288 71.271 68.868 0.191 0.000 1.018 37 T HN 0.164 nan 8.240 nan 0.000 0.451 38 V N 2.926 122.953 119.914 0.189 0.000 2.443 38 V HA 0.387 4.507 4.120 0.001 0.000 0.293 38 V C 0.259 176.453 176.094 0.167 0.000 1.021 38 V CA -0.842 61.542 62.300 0.140 0.000 0.848 38 V CB 1.794 33.675 31.823 0.097 0.000 0.998 38 V HN 0.997 nan 8.190 nan 0.000 0.424 39 T N 4.141 118.782 114.554 0.146 0.000 2.814 39 T HA 0.377 4.728 4.350 0.001 0.000 0.297 39 T C 1.045 175.789 174.700 0.072 0.000 0.956 39 T CA 0.529 62.706 62.100 0.129 0.000 1.123 39 T CB 1.556 70.492 68.868 0.112 0.000 0.902 39 T HN 0.884 nan 8.240 nan 0.000 0.528 40 A N 3.403 126.251 122.820 0.046 0.000 2.085 40 A HA 0.527 4.848 4.320 0.001 0.000 0.208 40 A C 0.208 177.889 177.584 0.162 0.000 1.191 40 A CA 0.139 52.217 52.037 0.069 0.000 0.799 40 A CB 0.247 19.260 19.000 0.021 0.000 0.877 40 A HN 0.695 nan 8.150 nan 0.000 0.473 41 F N -0.720 119.203 119.950 -0.047 0.000 2.654 41 F HA 0.509 5.037 4.527 0.001 0.000 0.314 41 F C -1.763 174.013 175.800 -0.041 0.000 1.116 41 F CA -0.602 57.370 58.000 -0.046 0.000 1.017 41 F CB 1.212 40.153 39.000 -0.100 0.000 1.285 41 F HN 0.031 nan 8.300 nan 0.000 0.448 42 E N 3.297 123.023 120.200 -0.790 0.000 2.275 42 E HA 0.674 5.025 4.350 0.001 0.000 0.270 42 E C -0.852 175.252 176.600 -0.828 0.000 0.882 42 E CA -1.029 55.025 56.400 -0.578 0.000 0.758 42 E CB 2.346 31.905 29.700 -0.236 0.000 1.195 42 E HN 0.915 nan 8.360 nan 0.000 0.419 43 G N -0.330 108.177 108.800 -0.489 0.000 2.687 43 G HA2 0.516 4.476 3.960 0.001 0.000 0.291 43 G HA3 0.516 4.476 3.960 0.001 0.000 0.291 43 G C 0.221 175.128 174.900 0.012 0.000 1.420 43 G CA -0.230 44.775 45.100 -0.158 0.000 0.796 43 G HN 0.724 nan 8.290 nan 0.000 0.485 44 G N -1.152 107.695 108.800 0.080 0.000 2.305 44 G HA2 0.072 4.033 3.960 0.001 0.000 0.287 44 G HA3 0.072 4.033 3.960 0.001 0.000 0.287 44 G C 0.628 175.547 174.900 0.030 0.000 1.036 44 G CA 1.469 46.611 45.100 0.070 0.000 0.887 44 G HN 1.869 nan 8.290 nan 0.000 0.505 45 Q N -3.494 116.307 119.800 0.003 0.000 2.452 45 Q HA 0.008 4.349 4.340 0.001 0.000 0.318 45 Q C 2.621 178.605 176.000 -0.026 0.000 1.386 45 Q CA 2.237 58.030 55.803 -0.017 0.000 0.872 45 Q CB -2.126 26.607 28.738 -0.008 0.000 1.151 45 Q HN 2.818 nan 8.270 nan 0.000 0.417 46 G N -1.034 107.744 108.800 -0.037 0.000 2.213 46 G HA2 -0.388 3.573 3.960 0.001 0.000 0.236 46 G HA3 -0.388 3.573 3.960 0.001 0.000 0.236 46 G C 0.709 175.600 174.900 -0.014 0.000 0.991 46 G CA 0.868 45.935 45.100 -0.054 0.000 0.629 46 G HN 0.640 nan 8.290 nan 0.000 0.517 47 K N 0.093 120.516 120.400 0.037 0.000 2.103 47 K HA 0.293 4.614 4.320 0.001 0.000 0.204 47 K C 0.678 177.369 176.600 0.153 0.000 1.052 47 K CA 1.575 57.932 56.287 0.117 0.000 0.945 47 K CB 0.022 32.579 32.500 0.095 0.000 0.722 47 K HN 0.301 nan 8.250 nan 0.000 0.443 48 V N 1.311 121.260 119.914 0.058 0.000 2.555 48 V HA 0.345 4.466 4.120 0.001 0.000 0.302 48 V C -0.887 175.157 176.094 -0.084 0.000 1.038 48 V CA -0.830 61.437 62.300 -0.055 0.000 0.887 48 V CB 1.547 33.361 31.823 -0.015 0.000 0.991 48 V HN 0.195 nan 8.190 nan 0.000 0.434 49 E N 2.166 122.267 120.200 -0.164 0.000 2.331 49 E HA 0.695 5.046 4.350 0.001 0.000 0.275 49 E C -1.502 175.025 176.600 -0.120 0.000 0.895 49 E CA -0.279 56.091 56.400 -0.050 0.000 0.753 49 E CB 2.388 32.136 29.700 0.079 0.000 1.216 49 E HN 0.672 nan 8.360 nan 0.000 0.434 50 S N 1.661 117.313 115.700 -0.080 0.000 2.556 50 S HA 0.935 5.406 4.470 0.001 0.000 0.271 50 S C -0.711 173.588 174.600 -0.501 0.000 1.135 50 S CA 0.309 58.299 58.200 -0.350 0.000 0.858 50 S CB 1.752 64.901 63.200 -0.086 0.000 1.114 50 S HN 0.812 nan 8.310 nan 0.000 0.468 51 G N 1.064 109.222 108.800 -1.071 0.000 2.364 51 G HA2 0.465 4.425 3.960 0.001 0.000 0.286 51 G HA3 0.465 4.425 3.960 0.001 0.000 0.286 51 G C -1.982 172.652 174.900 -0.443 0.000 1.241 51 G CA -0.034 44.718 45.100 -0.582 0.000 0.887 51 G HN 1.038 nan 8.290 nan 0.000 0.484 52 V N -0.002 119.947 119.914 0.059 0.000 2.604 52 V HA 0.788 4.908 4.120 0.001 0.000 0.305 52 V C -1.202 175.162 176.094 0.451 0.000 1.043 52 V CA -0.336 62.104 62.300 0.235 0.000 0.888 52 V CB 1.832 33.736 31.823 0.135 0.000 0.995 52 V HN 0.884 nan 8.190 nan 0.000 0.429 53 W N 4.691 126.103 121.300 0.186 0.000 3.022 53 W HA 0.740 5.401 4.660 0.001 0.000 0.335 53 W C -0.742 175.759 176.519 -0.030 0.000 1.133 53 W CA -0.356 57.015 57.345 0.044 0.000 1.219 53 W CB 1.647 31.062 29.460 -0.075 0.000 1.409 53 W HN 0.728 nan 8.180 nan 0.000 0.507 54 E N 2.981 122.770 120.200 -0.684 0.000 2.367 54 E HA 0.686 5.037 4.350 0.001 0.000 0.273 54 E C -1.691 174.132 176.600 -1.296 0.000 0.903 54 E CA -1.110 54.798 56.400 -0.820 0.000 0.764 54 E CB 2.165 31.659 29.700 -0.343 0.000 1.252 54 E HN 0.223 nan 8.360 nan 0.000 0.446 55 S N 0.909 116.014 115.700 -0.992 0.000 2.538 55 S HA 0.471 4.942 4.470 0.001 0.000 0.288 55 S C -0.365 174.142 174.600 -0.155 0.000 1.108 55 S CA -0.221 57.688 58.200 -0.486 0.000 0.971 55 S CB 1.374 64.401 63.200 -0.289 0.000 1.041 55 S HN 0.688 nan 8.310 nan 0.000 0.483 56 T N 1.469 116.034 114.554 0.019 0.000 2.729 56 T HA 0.486 4.836 4.350 0.001 0.000 0.298 56 T C 0.641 175.433 174.700 0.155 0.000 1.013 56 T CA -0.304 61.862 62.100 0.110 0.000 0.957 56 T CB -0.004 68.914 68.868 0.083 0.000 1.130 56 T HN 0.960 nan 8.240 nan 0.000 0.526 57 S N -0.581 115.208 115.700 0.148 0.000 2.568 57 S HA 0.562 5.032 4.470 0.001 0.000 0.282 57 S C 0.664 175.372 174.600 0.180 0.000 1.338 57 S CA -0.222 58.073 58.200 0.159 0.000 1.045 57 S CB -0.260 63.011 63.200 0.118 0.000 0.873 57 S HN 1.923 nan 8.310 nan 0.000 0.516 58 G N 0.618 109.540 108.800 0.204 0.000 2.369 58 G HA2 0.416 4.377 3.960 0.001 0.000 0.295 58 G HA3 0.416 4.377 3.960 0.001 0.000 0.295 58 G C -0.869 174.175 174.900 0.241 0.000 1.298 58 G CA -0.403 44.828 45.100 0.220 0.000 0.940 58 G HN 1.899 nan 8.290 nan 0.000 0.536 59 S N -1.147 114.695 115.700 0.236 0.000 2.569 59 S HA 0.974 5.445 4.470 0.001 0.000 0.280 59 S C -0.867 173.884 174.600 0.252 0.000 1.111 59 S CA -0.287 57.964 58.200 0.085 0.000 0.887 59 S CB 2.219 65.442 63.200 0.039 0.000 1.095 59 S HN 2.160 nan 8.310 nan 0.000 0.476 60 F N -1.665 118.426 119.950 0.234 0.000 2.725 60 F HA 0.598 5.126 4.527 0.001 0.000 0.309 60 F C -1.030 174.916 175.800 0.242 0.000 1.132 60 F CA -1.065 57.063 58.000 0.213 0.000 0.957 60 F CB 1.430 40.575 39.000 0.243 0.000 1.286 60 F HN 0.720 nan 8.300 nan 0.000 0.440 61 Q N 1.926 121.932 119.800 0.343 0.000 2.257 61 Q HA 0.618 4.958 4.340 0.001 0.000 0.255 61 Q C -0.751 175.438 176.000 0.316 0.000 0.920 61 Q CA -0.543 55.408 55.803 0.247 0.000 0.927 61 Q CB 1.658 30.476 28.738 0.134 0.000 1.229 61 Q HN 0.837 nan 8.270 nan 0.000 0.433 62 S N 2.903 118.792 115.700 0.314 0.000 2.632 62 S HA 0.347 4.818 4.470 0.001 0.000 0.267 62 S C -0.339 174.358 174.600 0.160 0.000 1.276 62 S CA -0.594 57.792 58.200 0.311 0.000 0.998 62 S CB 0.640 64.119 63.200 0.466 0.000 0.953 62 S HN 0.668 nan 8.310 nan 0.000 0.547 63 N N 1.001 119.793 118.700 0.154 0.000 2.664 63 N HA 0.099 4.839 4.740 0.001 0.000 0.268 63 N C -0.393 175.137 175.510 0.033 0.000 1.222 63 N CA -0.279 52.817 53.050 0.076 0.000 0.805 63 N CB 1.060 39.589 38.487 0.070 0.000 1.399 63 N HN 0.633 nan 8.380 nan 0.000 0.547 64 T N -0.908 113.590 114.554 -0.094 0.000 3.273 64 T HA 0.144 4.494 4.350 0.001 0.000 0.254 64 T C 0.333 174.716 174.700 -0.528 0.000 1.002 64 T CA -0.139 61.609 62.100 -0.587 0.000 0.913 64 T CB -0.701 67.779 68.868 -0.646 0.000 1.056 64 T HN 0.245 nan 8.240 nan 0.000 0.576 65 T N 2.404 116.856 114.554 -0.169 0.000 2.866 65 T HA 0.387 4.737 4.350 0.001 0.000 0.293 65 T C 1.557 176.264 174.700 0.012 0.000 1.005 65 T CA 1.187 63.251 62.100 -0.059 0.000 1.162 65 T CB -0.046 68.830 68.868 0.014 0.000 0.968 65 T HN 0.873 nan 8.240 nan 0.000 0.530 66 G N 2.594 111.419 108.800 0.042 0.000 2.195 66 G HA2 -0.212 3.749 3.960 0.001 0.000 0.246 66 G HA3 -0.212 3.749 3.960 0.001 0.000 0.246 66 G C -0.151 174.914 174.900 0.275 0.000 0.984 66 G CA 0.414 45.619 45.100 0.175 0.000 0.633 66 G HN 1.124 nan 8.290 nan 0.000 0.525 67 Y N -1.556 118.774 120.300 0.049 0.000 2.638 67 Y HA 0.788 5.339 4.550 0.001 0.000 0.335 67 Y C -0.661 175.226 175.900 -0.021 0.000 1.155 67 Y CA -2.373 55.702 58.100 -0.043 0.000 1.046 67 Y CB 0.903 39.207 38.460 -0.260 0.000 1.303 67 Y HN 0.142 nan 8.280 nan 0.000 0.460 68 I N 2.050 122.694 120.570 0.123 0.000 2.404 68 I HA 0.398 4.569 4.170 0.001 0.000 0.293 68 I C -0.763 175.472 176.117 0.197 0.000 0.992 68 I CA -0.629 60.726 61.300 0.091 0.000 1.149 68 I CB 1.951 40.004 38.000 0.089 0.000 1.315 68 I HN 0.737 nan 8.210 nan 0.000 0.446 69 E N 5.895 126.200 120.200 0.176 0.000 2.191 69 E HA 0.242 4.592 4.350 0.001 0.000 0.263 69 E C -1.683 175.013 176.600 0.160 0.000 0.881 69 E CA -0.725 55.805 56.400 0.215 0.000 0.757 69 E CB 1.573 31.414 29.700 0.234 0.000 1.147 69 E HN 0.498 nan 8.360 nan 0.000 0.414 70 Y N 4.043 124.395 120.300 0.086 0.000 2.304 70 Y HA 0.404 4.954 4.550 0.001 0.000 0.328 70 Y C -1.064 174.787 175.900 -0.082 0.000 1.123 70 Y CA -0.424 57.668 58.100 -0.014 0.000 1.218 70 Y CB 0.707 39.187 38.460 0.034 0.000 1.207 70 Y HN 0.532 nan 8.280 nan 0.000 0.495 71 C N 5.502 124.221 119.300 -0.968 0.000 2.498 71 C HA 0.383 4.844 4.460 0.001 0.000 0.316 71 C C -1.121 173.195 174.990 -1.123 0.000 1.209 71 C CA -0.759 57.723 59.018 -0.893 0.000 1.518 71 C CB 0.605 27.651 27.740 -1.157 0.000 2.147 71 C HN 0.952 nan 8.230 nan 0.000 0.483 72 H N 2.452 121.182 119.070 -0.566 0.000 2.970 72 H HA 0.503 5.060 4.556 0.001 0.000 0.315 72 H C -0.403 174.880 175.328 -0.075 0.000 0.992 72 H CA -0.616 55.243 56.048 -0.314 0.000 1.363 72 H CB 0.420 30.140 29.762 -0.070 0.000 1.532 72 H HN 0.530 nan 8.280 nan 0.000 0.514 73 I N 7.486 128.061 120.570 0.009 0.000 2.598 73 I HA -0.062 4.109 4.170 0.001 0.000 0.284 73 I C 1.560 177.815 176.117 0.230 0.000 1.140 73 I CA 0.535 61.934 61.300 0.166 0.000 1.420 73 I CB -0.058 38.044 38.000 0.170 0.000 1.387 73 I HN 0.766 nan 8.210 nan 0.000 0.553 74 I N 1.805 122.507 120.570 0.220 0.000 3.939 74 I HA 0.401 4.572 4.170 0.001 0.000 0.313 74 I C 0.515 176.724 176.117 0.154 0.000 1.274 74 I CA 0.167 61.581 61.300 0.190 0.000 1.301 74 I CB 0.585 38.677 38.000 0.153 0.000 1.105 74 I HN 0.564 nan 8.210 nan 0.000 0.427 75 E N 0.632 120.928 120.200 0.159 0.000 2.372 75 E HA 0.500 4.851 4.350 0.001 0.000 0.279 75 E C -0.125 176.577 176.600 0.170 0.000 0.946 75 E CA -0.056 56.440 56.400 0.160 0.000 0.769 75 E CB 2.069 31.877 29.700 0.181 0.000 1.230 75 E HN 0.386 nan 8.360 nan 0.000 0.442 76 G N 2.119 111.024 108.800 0.174 0.000 2.598 76 G HA2 -0.157 3.803 3.960 0.001 0.000 0.244 76 G HA3 -0.157 3.803 3.960 0.001 0.000 0.244 76 G C -0.768 174.219 174.900 0.145 0.000 1.302 76 G CA 0.347 45.553 45.100 0.177 0.000 0.903 76 G HN 0.735 nan 8.290 nan 0.000 0.575 77 E N -0.748 119.539 120.200 0.146 0.000 2.423 77 E HA 0.798 5.148 4.350 0.001 0.000 0.280 77 E C -0.386 176.303 176.600 0.149 0.000 1.030 77 E CA -0.242 56.236 56.400 0.130 0.000 0.812 77 E CB 1.205 30.959 29.700 0.090 0.000 1.313 77 E HN 2.391 nan 8.360 nan 0.000 0.456 78 A N 0.831 123.721 122.820 0.116 0.000 2.581 78 A HA 0.795 5.115 4.320 0.001 0.000 0.290 78 A C -1.314 176.252 177.584 -0.030 0.000 1.119 78 A CA -0.910 51.189 52.037 0.104 0.000 0.670 78 A CB 1.438 20.586 19.000 0.247 0.000 1.280 78 A HN 0.479 nan 8.150 nan 0.000 0.425 79 R N 0.304 120.759 120.500 -0.075 0.000 2.562 79 R HA 0.617 4.958 4.340 0.001 0.000 0.298 79 R C -1.323 174.794 176.300 -0.306 0.000 0.961 79 R CA -0.736 55.264 56.100 -0.166 0.000 0.881 79 R CB 1.599 31.834 30.300 -0.109 0.000 1.159 79 R HN 0.479 nan 8.270 nan 0.000 0.450 80 L N 3.581 124.556 121.223 -0.414 0.000 2.295 80 L HA 0.496 4.837 4.340 0.001 0.000 0.285 80 L C -0.472 176.294 176.870 -0.172 0.000 1.035 80 L CA -0.676 53.881 54.840 -0.471 0.000 0.806 80 L CB 1.821 43.458 42.059 -0.705 0.000 1.214 80 L HN 0.404 nan 8.230 nan 0.000 0.426 81 V N 2.770 122.619 119.914 -0.108 0.000 2.407 81 V HA 0.297 4.418 4.120 0.001 0.000 0.291 81 V C -0.198 175.893 176.094 -0.006 0.000 1.018 81 V CA -1.076 61.188 62.300 -0.061 0.000 0.842 81 V CB 1.923 33.697 31.823 -0.083 0.000 0.996 81 V HN 0.605 nan 8.190 nan 0.000 0.426 82 D N 5.824 126.253 120.400 0.049 0.000 2.357 82 D HA 0.204 4.845 4.640 0.001 0.000 0.242 82 D C -1.389 174.877 176.300 -0.056 0.000 1.153 82 D CA -1.638 52.392 54.000 0.051 0.000 0.918 82 D CB 1.067 41.954 40.800 0.145 0.000 1.181 82 D HN 0.223 nan 8.370 nan 0.000 0.435 83 P HA -0.175 nan 4.420 nan 0.000 0.217 83 P C 0.631 177.898 177.300 -0.055 0.000 1.151 83 P CA 1.335 64.379 63.100 -0.094 0.000 0.849 83 P CB 0.103 31.740 31.700 -0.106 0.000 0.787 84 D N -2.041 118.336 120.400 -0.038 0.000 2.363 84 D HA 0.046 4.687 4.640 0.001 0.000 0.226 84 D C 1.376 177.650 176.300 -0.043 0.000 1.020 84 D CA 0.789 54.769 54.000 -0.033 0.000 0.892 84 D CB -0.938 39.849 40.800 -0.022 0.000 0.900 84 D HN 0.266 nan 8.370 nan 0.000 0.531 85 G N -0.655 108.113 108.800 -0.053 0.000 2.175 85 G HA2 -0.252 3.708 3.960 0.001 0.000 0.244 85 G HA3 -0.252 3.708 3.960 0.001 0.000 0.244 85 G C 0.353 175.193 174.900 -0.100 0.000 0.982 85 G CA 0.178 45.238 45.100 -0.067 0.000 0.641 85 G HN 0.435 nan 8.290 nan 0.000 0.527 86 T N 1.543 116.029 114.554 -0.112 0.000 2.817 86 T HA 0.425 4.776 4.350 0.001 0.000 0.295 86 T C 0.600 175.085 174.700 -0.359 0.000 0.958 86 T CA 0.186 62.157 62.100 -0.215 0.000 1.157 86 T CB 1.901 70.658 68.868 -0.185 0.000 0.898 86 T HN 0.454 nan 8.240 nan 0.000 0.536 87 V N 5.792 125.475 119.914 -0.385 0.000 2.439 87 V HA 0.248 4.369 4.120 0.001 0.000 0.282 87 V C 0.147 175.922 176.094 -0.532 0.000 1.039 87 V CA -0.746 61.341 62.300 -0.355 0.000 0.913 87 V CB 0.728 32.429 31.823 -0.203 0.000 0.983 87 V HN 0.823 nan 8.190 nan 0.000 0.460 88 H N 3.702 122.654 119.070 -0.197 0.000 2.685 88 H HA 0.541 5.098 4.556 0.001 0.000 0.307 88 H C 0.083 175.257 175.328 -0.257 0.000 1.017 88 H CA -0.343 55.558 56.048 -0.245 0.000 1.237 88 H CB 1.707 31.256 29.762 -0.354 0.000 1.409 88 H HN 0.741 nan 8.280 nan 0.000 0.488 89 A N 3.763 126.525 122.820 -0.096 0.000 2.354 89 A HA 0.443 4.764 4.320 0.001 0.000 0.281 89 A C 0.521 178.053 177.584 -0.087 0.000 1.174 89 A CA -0.536 51.447 52.037 -0.090 0.000 0.828 89 A CB 0.003 18.967 19.000 -0.059 0.000 1.099 89 A HN 0.493 nan 8.150 nan 0.000 0.516 90 V N 1.288 121.147 119.914 -0.091 0.000 2.604 90 V HA 0.904 5.025 4.120 0.001 0.000 0.305 90 V C -0.543 175.568 176.094 0.029 0.000 1.043 90 V CA -0.788 61.484 62.300 -0.047 0.000 0.888 90 V CB 1.265 33.037 31.823 -0.086 0.000 0.995 90 V HN 1.118 nan 8.190 nan 0.000 0.429 91 K N 3.255 123.683 120.400 0.046 0.000 2.430 91 K HA 0.906 5.226 4.320 0.001 0.000 0.268 91 K C -0.264 176.379 176.600 0.073 0.000 1.043 91 K CA -0.552 55.775 56.287 0.066 0.000 0.899 91 K CB 1.996 34.525 32.500 0.047 0.000 1.472 91 K HN 1.321 nan 8.250 nan 0.000 0.451 92 A N 0.051 122.923 122.820 0.087 0.000 2.566 92 A HA 0.382 4.703 4.320 0.001 0.000 0.245 92 A C 1.225 178.858 177.584 0.082 0.000 1.056 92 A CA 1.261 53.358 52.037 0.101 0.000 0.757 92 A CB -1.438 17.624 19.000 0.103 0.000 0.979 92 A HN 1.444 nan 8.150 nan 0.000 0.508 93 G N 2.131 110.991 108.800 0.100 0.000 2.234 93 G HA2 -0.182 3.779 3.960 0.001 0.000 0.235 93 G HA3 -0.182 3.779 3.960 0.001 0.000 0.235 93 G C -0.085 174.738 174.900 -0.127 0.000 0.997 93 G CA 0.228 45.384 45.100 0.093 0.000 0.623 93 G HN 0.807 nan 8.290 nan 0.000 0.514 94 D N 1.564 121.876 120.400 -0.147 0.000 2.351 94 D HA 0.616 5.257 4.640 0.001 0.000 0.251 94 D C 0.510 176.573 176.300 -0.396 0.000 1.137 94 D CA 1.026 54.922 54.000 -0.173 0.000 0.879 94 D CB 1.474 42.263 40.800 -0.018 0.000 1.181 94 D HN 0.757 nan 8.370 nan 0.000 0.448 95 A N 2.240 124.833 122.820 -0.379 0.000 2.350 95 A HA 0.787 5.108 4.320 0.001 0.000 0.324 95 A C -0.891 176.568 177.584 -0.209 0.000 1.118 95 A CA -0.700 51.043 52.037 -0.489 0.000 0.783 95 A CB 0.629 19.445 19.000 -0.306 0.000 1.236 95 A HN 0.491 nan 8.150 nan 0.000 0.457 96 F N -0.301 119.402 119.950 -0.412 0.000 2.713 96 F HA 0.843 5.371 4.527 0.001 0.000 0.311 96 F C -1.189 174.432 175.800 -0.298 0.000 1.141 96 F CA -1.162 56.649 58.000 -0.315 0.000 0.939 96 F CB 0.803 39.598 39.000 -0.342 0.000 1.325 96 F HN 0.456 nan 8.300 nan 0.000 0.453 100 E N 0.694 120.883 120.200 -0.018 0.000 2.414 100 E HA 0.345 4.696 4.350 0.001 0.000 0.263 100 E C 0.890 177.476 176.600 -0.025 0.000 1.000 100 E CA 1.535 57.901 56.400 -0.057 0.000 0.914 100 E CB 0.167 29.854 29.700 -0.021 0.000 0.948 100 E HN 0.803 nan 8.360 nan 0.000 0.444 101 G N 4.079 112.841 108.800 -0.064 0.000 2.153 101 G HA2 -0.344 3.616 3.960 0.001 0.000 0.252 101 G HA3 -0.344 3.616 3.960 0.001 0.000 0.252 101 G C -0.056 174.857 174.900 0.022 0.000 0.994 101 G CA 0.577 45.663 45.100 -0.023 0.000 0.698 101 G HN 0.628 nan 8.290 nan 0.000 0.521 102 Y N 1.610 121.861 120.300 -0.082 0.000 2.442 102 Y HA 0.419 4.970 4.550 0.001 0.000 0.330 102 Y C 1.484 177.377 175.900 -0.011 0.000 1.129 102 Y CA 0.941 59.017 58.100 -0.040 0.000 1.365 102 Y CB 1.114 39.554 38.460 -0.034 0.000 1.233 102 Y HN 0.375 nan 8.280 nan 0.000 0.529 103 T N 2.163 116.376 114.554 -0.568 0.000 3.339 103 T HA 0.399 4.750 4.350 0.001 0.000 0.292 103 T C 0.625 175.012 174.700 -0.521 0.000 1.012 103 T CA -0.065 61.803 62.100 -0.386 0.000 0.937 103 T CB -0.571 68.189 68.868 -0.180 0.000 1.164 103 T HN 0.795 nan 8.240 nan 0.000 0.509 104 G N 1.875 110.003 108.800 -1.119 0.000 2.683 104 G HA2 0.542 4.503 3.960 0.001 0.000 0.260 104 G HA3 0.542 4.503 3.960 0.001 0.000 0.260 104 G C -0.147 174.690 174.900 -0.106 0.000 1.238 104 G CA -1.091 43.677 45.100 -0.554 0.000 0.934 104 G HN 0.837 nan 8.290 nan 0.000 0.534 105 R N -2.148 118.343 120.500 -0.014 0.000 2.892 105 R HA 0.584 4.924 4.340 0.001 0.000 0.265 105 R C -1.779 174.517 176.300 -0.006 0.000 1.025 105 R CA -1.085 55.055 56.100 0.066 0.000 0.982 105 R CB 1.485 31.792 30.300 0.011 0.000 1.185 105 R HN 0.444 nan 8.270 nan 0.000 0.484 106 W N 0.809 121.926 121.300 -0.305 0.000 2.469 106 W HA 0.388 5.049 4.660 0.001 0.000 0.320 106 W C -0.465 175.804 176.519 -0.418 0.000 1.086 106 W CA -0.417 56.682 57.345 -0.409 0.000 1.211 106 W CB 1.684 30.714 29.460 -0.716 0.000 1.298 106 W HN 0.527 nan 8.180 nan 0.000 0.525 107 E N 2.023 122.204 120.200 -0.032 0.000 2.182 107 E HA 0.397 4.748 4.350 0.001 0.000 0.258 107 E C -1.253 175.399 176.600 0.088 0.000 0.879 107 E CA -0.727 55.673 56.400 0.001 0.000 0.754 107 E CB 1.911 31.603 29.700 -0.012 0.000 1.162 107 E HN 0.070 nan 8.360 nan 0.000 0.419 108 V N 3.919 123.920 119.914 0.146 0.000 2.293 108 V HA 0.052 4.173 4.120 0.001 0.000 0.275 108 V C 0.347 176.529 176.094 0.148 0.000 1.021 108 V CA -0.491 61.928 62.300 0.199 0.000 0.815 108 V CB 1.092 33.093 31.823 0.297 0.000 1.025 108 V HN 0.677 nan 8.190 nan 0.000 0.448 109 D N 2.556 123.025 120.400 0.115 0.000 2.178 109 D HA -0.084 4.556 4.640 0.001 0.000 0.202 109 D C 1.839 178.201 176.300 0.104 0.000 0.974 109 D CA 1.363 55.419 54.000 0.093 0.000 0.841 109 D CB 0.626 41.468 40.800 0.069 0.000 0.953 109 D HN 0.591 nan 8.370 nan 0.000 0.478 110 R N -1.817 118.760 120.500 0.129 0.000 3.275 110 R HA 0.064 4.404 4.340 0.001 0.000 0.154 110 R C -0.162 176.266 176.300 0.213 0.000 0.843 110 R CA -0.103 56.082 56.100 0.142 0.000 1.027 110 R CB 1.119 31.494 30.300 0.125 0.000 1.423 110 R HN 0.115 nan 8.270 nan 0.000 0.530 111 H N 0.057 119.182 119.070 0.092 0.000 3.114 111 H HA 0.364 4.921 4.556 0.001 0.000 0.325 111 H C -2.255 173.140 175.328 0.111 0.000 1.206 111 H CA -0.384 55.712 56.048 0.081 0.000 1.316 111 H CB 1.861 31.653 29.762 0.051 0.000 1.981 111 H HN 0.059 nan 8.280 nan 0.000 0.527 112 V N 4.359 124.001 119.914 -0.454 0.000 3.012 112 V HA 0.540 4.661 4.120 0.001 0.000 0.307 112 V C -1.523 174.383 176.094 -0.313 0.000 1.166 112 V CA -0.555 61.637 62.300 -0.180 0.000 0.974 112 V CB 2.256 34.191 31.823 0.187 0.000 1.040 112 V HN 0.777 nan 8.190 nan 0.000 0.428 113 K N 4.871 125.250 120.400 -0.035 0.000 2.422 113 K HA 0.665 4.985 4.320 0.001 0.000 0.251 113 K C -1.518 175.220 176.600 0.230 0.000 0.933 113 K CA -0.909 55.418 56.287 0.067 0.000 0.798 113 K CB 2.624 35.175 32.500 0.084 0.000 1.238 113 K HN 0.775 nan 8.250 nan 0.000 0.428 114 K N 2.000 122.592 120.400 0.320 0.000 2.512 114 K HA 0.472 4.793 4.320 0.001 0.000 0.263 114 K C -1.075 175.691 176.600 0.276 0.000 0.966 114 K CA -0.835 55.634 56.287 0.303 0.000 0.851 114 K CB 1.366 34.066 32.500 0.334 0.000 1.395 114 K HN 0.410 nan 8.250 nan 0.000 0.440 115 I N 2.712 123.403 120.570 0.202 0.000 2.428 115 I HA 0.261 4.431 4.170 0.001 0.000 0.289 115 I C -0.646 175.577 176.117 0.177 0.000 1.019 115 I CA -0.843 60.543 61.300 0.142 0.000 1.351 115 I CB 0.558 38.621 38.000 0.105 0.000 1.412 115 I HN 0.619 nan 8.210 nan 0.000 0.513 116 Y N 4.822 125.200 120.300 0.130 0.000 2.524 116 Y HA 0.732 5.283 4.550 0.001 0.000 0.344 116 Y C -1.463 174.581 175.900 0.240 0.000 1.012 116 Y CA -1.775 56.390 58.100 0.109 0.000 1.068 116 Y CB 1.301 39.734 38.460 -0.045 0.000 1.249 116 Y HN 0.400 nan 8.280 nan 0.000 0.468 117 F N 3.056 123.139 119.950 0.223 0.000 2.617 117 F HA 0.679 5.207 4.527 0.001 0.000 0.325 117 F C -1.943 173.962 175.800 0.174 0.000 1.179 117 F CA -0.947 57.124 58.000 0.118 0.000 0.965 117 F CB 1.423 40.429 39.000 0.009 0.000 1.232 117 F HN 0.526 nan 8.300 nan 0.000 0.461 118 V N 4.035 123.896 119.914 -0.087 0.000 2.513 118 V HA 0.599 4.719 4.120 0.001 0.000 0.299 118 V C -0.472 175.484 176.094 -0.230 0.000 1.035 118 V CA -0.581 61.666 62.300 -0.087 0.000 0.889 118 V CB 2.170 33.873 31.823 -0.199 0.000 0.988 118 V HN 0.788 nan 8.190 nan 0.000 0.440 119 T N 0.815 115.318 114.554 -0.085 0.000 2.815 119 T HA 0.495 4.846 4.350 0.001 0.000 0.289 119 T C -0.519 174.157 174.700 -0.039 0.000 1.000 119 T CA -0.681 61.405 62.100 -0.023 0.000 0.958 119 T CB 0.552 69.492 68.868 0.120 0.000 0.944 119 T HN 0.602 nan 8.240 nan 0.000 0.442 120 H N 2.915 122.036 119.070 0.086 0.000 2.582 120 H HA 0.407 4.964 4.556 0.001 0.000 0.345 120 H C 0.392 175.780 175.328 0.100 0.000 1.104 120 H CA -0.298 55.818 56.048 0.114 0.000 1.390 120 H CB 1.266 31.059 29.762 0.053 0.000 1.461 120 H HN 0.525 nan 8.280 nan 0.000 0.551 121 L N 0.000 121.356 121.223 0.221 0.000 2.949 121 L HA 0.000 4.341 4.340 0.001 0.000 0.249 121 L CA 0.000 54.924 54.840 0.140 0.000 0.813 121 L CB 0.000 42.124 42.059 0.108 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502