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 1kxt_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVASGGG SVQAGGSLRL ScAASXXTFS SYPMGWYRQA PGKECELSAR DATA SEQUENCE IFSDGSANYA DSVKGRFTIS RDNAANTAYL QLKPEDTAVY YcAAGPGSGP DATA SEQUENCE NYWGQGTQVT V 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.909 176.000 -0.151 0.000 1.003 1 Q CA 0.000 55.746 55.803 -0.094 0.000 1.022 1 Q CB 0.000 28.700 28.738 -0.064 0.000 1.108 2 V N 2.134 121.888 119.914 -0.266 0.000 2.686 2 V HA 0.517 4.638 4.120 0.000 0.000 0.295 2 V C -0.733 175.191 176.094 -0.283 0.000 1.055 2 V CA 0.397 62.472 62.300 -0.374 0.000 1.050 2 V CB 1.297 32.637 31.823 -0.804 0.000 0.984 2 V HN 0.802 nan 8.190 nan 0.000 0.482 3 Q N 5.686 125.366 119.800 -0.200 0.000 2.263 3 Q HA 0.607 4.947 4.340 0.000 0.000 0.266 3 Q C -1.663 174.285 176.000 -0.088 0.000 1.002 3 Q CA -0.777 54.959 55.803 -0.113 0.000 0.790 3 Q CB 1.991 30.686 28.738 -0.071 0.000 1.272 3 Q HN 0.755 nan 8.270 nan 0.000 0.435 4 L N 2.944 124.138 121.223 -0.048 0.000 2.262 4 L HA 0.524 4.864 4.340 0.000 0.000 0.288 4 L C -0.768 176.102 176.870 0.001 0.000 1.035 4 L CA -1.126 53.698 54.840 -0.028 0.000 0.820 4 L CB 1.538 43.599 42.059 0.002 0.000 1.204 4 L HN 0.502 nan 8.230 nan 0.000 0.424 5 V N 3.265 123.173 119.914 -0.010 0.000 2.347 5 V HA 0.524 4.645 4.120 0.000 0.000 0.280 5 V C 0.560 176.665 176.094 0.019 0.000 1.021 5 V CA -0.495 61.812 62.300 0.011 0.000 0.847 5 V CB 1.375 33.202 31.823 0.006 0.000 0.990 5 V HN 0.830 nan 8.190 nan 0.000 0.444 6 A N 4.333 127.182 122.820 0.048 0.000 2.304 6 A HA 0.858 5.178 4.320 0.000 0.000 0.301 6 A C 0.267 177.907 177.584 0.093 0.000 1.132 6 A CA -0.178 51.915 52.037 0.094 0.000 0.819 6 A CB 1.103 20.189 19.000 0.143 0.000 1.094 6 A HN 0.715 nan 8.150 nan 0.000 0.492 7 S N -1.121 114.648 115.700 0.116 0.000 2.851 7 S HA 0.888 5.358 4.470 0.000 0.000 0.317 7 S C 0.419 175.058 174.600 0.064 0.000 1.144 7 S CA 0.313 58.558 58.200 0.076 0.000 0.862 7 S CB 1.395 64.634 63.200 0.066 0.000 1.259 7 S HN 2.493 nan 8.310 nan 0.000 0.564 8 G N -0.140 108.677 108.800 0.028 0.000 2.645 8 G HA2 0.350 4.310 3.960 0.000 0.000 0.239 8 G HA3 0.350 4.310 3.960 0.000 0.000 0.239 8 G C 0.396 175.273 174.900 -0.039 0.000 1.331 8 G CA -0.203 44.887 45.100 -0.016 0.000 0.890 8 G HN 2.193 nan 8.290 nan 0.000 0.572 9 G N -2.536 106.208 108.800 -0.093 0.000 2.655 9 G HA2 0.525 4.485 3.960 0.000 0.000 0.680 9 G HA3 0.525 4.485 3.960 0.000 0.000 0.680 9 G C 0.859 175.716 174.900 -0.072 0.000 1.302 9 G CA 0.766 45.807 45.100 -0.099 0.000 0.872 9 G HN 3.286 nan 8.290 nan 0.000 0.540 10 G N -1.971 106.795 108.800 -0.057 0.000 2.331 10 G HA2 0.568 4.529 3.960 0.000 0.000 0.479 10 G HA3 0.568 4.529 3.960 0.000 0.000 0.479 10 G C -0.036 174.841 174.900 -0.037 0.000 1.262 10 G CA 0.573 45.650 45.100 -0.038 0.000 1.029 10 G HN 2.638 nan 8.290 nan 0.000 0.487 11 S N -1.519 114.165 115.700 -0.026 0.000 2.608 11 S HA 0.877 5.347 4.470 0.000 0.000 0.291 11 S C -0.281 174.305 174.600 -0.024 0.000 1.146 11 S CA -0.095 58.094 58.200 -0.019 0.000 1.043 11 S CB 2.068 65.263 63.200 -0.009 0.000 1.037 11 S HN 2.240 nan 8.310 nan 0.000 0.520 12 V N 0.827 120.729 119.914 -0.020 0.000 3.204 12 V HA 0.441 4.562 4.120 0.000 0.000 0.298 12 V C -1.395 174.693 176.094 -0.010 0.000 1.328 12 V CA -0.718 61.569 62.300 -0.021 0.000 1.035 12 V CB 2.180 33.982 31.823 -0.035 0.000 1.095 12 V HN 1.084 nan 8.190 nan 0.000 0.442 13 Q N 2.328 122.123 119.800 -0.009 0.000 2.306 13 Q HA 0.688 5.028 4.340 0.000 0.000 0.241 13 Q C 0.256 176.256 176.000 0.000 0.000 0.948 13 Q CA 0.094 55.895 55.803 -0.003 0.000 0.886 13 Q CB 1.591 30.327 28.738 -0.004 0.000 1.227 13 Q HN 1.242 nan 8.270 nan 0.000 0.457 14 A N 1.398 124.221 122.820 0.005 0.000 2.587 14 A HA 0.318 4.638 4.320 0.000 0.000 0.235 14 A C 1.096 178.683 177.584 0.006 0.000 1.044 14 A CA 0.976 53.019 52.037 0.010 0.000 0.754 14 A CB -0.737 18.268 19.000 0.009 0.000 0.968 14 A HN 1.166 nan 8.150 nan 0.000 0.509 15 G N 1.455 110.261 108.800 0.010 0.000 2.217 15 G HA2 -0.025 3.935 3.960 0.000 0.000 0.246 15 G HA3 -0.025 3.935 3.960 0.000 0.000 0.246 15 G C 1.077 175.978 174.900 0.002 0.000 0.990 15 G CA 0.611 45.714 45.100 0.006 0.000 0.627 15 G HN 2.005 nan 8.290 nan 0.000 0.522 16 G N -0.355 108.444 108.800 -0.002 0.000 2.611 16 G HA2 0.561 4.522 3.960 0.000 0.000 0.273 16 G HA3 0.561 4.522 3.960 0.000 0.000 0.273 16 G C 0.034 174.922 174.900 -0.020 0.000 1.305 16 G CA 0.832 45.923 45.100 -0.014 0.000 1.010 16 G HN 1.010 nan 8.290 nan 0.000 0.509 17 S N -1.431 114.244 115.700 -0.041 0.000 2.570 17 S HA 0.727 5.198 4.470 0.000 0.000 0.286 17 S C -0.817 173.722 174.600 -0.102 0.000 1.099 17 S CA -0.423 57.737 58.200 -0.066 0.000 0.913 17 S CB 1.663 64.828 63.200 -0.058 0.000 1.085 17 S HN 0.464 nan 8.310 nan 0.000 0.480 18 L N 1.647 122.773 121.223 -0.162 0.000 2.472 18 L HA 0.591 4.932 4.340 0.000 0.000 0.260 18 L C -0.659 176.059 176.870 -0.252 0.000 0.963 18 L CA -0.565 54.157 54.840 -0.196 0.000 0.829 18 L CB 2.339 44.256 42.059 -0.236 0.000 1.348 18 L HN 0.482 nan 8.230 nan 0.000 0.408 19 R N 3.289 123.671 120.500 -0.196 0.000 2.439 19 R HA 0.653 4.993 4.340 0.000 0.000 0.310 19 R C -1.586 174.620 176.300 -0.157 0.000 0.955 19 R CA -0.583 55.406 56.100 -0.185 0.000 0.853 19 R CB 1.269 31.511 30.300 -0.096 0.000 1.171 19 R HN 0.569 nan 8.270 nan 0.000 0.449 20 L N 2.581 123.638 121.223 -0.277 0.000 2.325 20 L HA 0.502 4.842 4.340 0.000 0.000 0.279 20 L C -0.115 176.779 176.870 0.041 0.000 1.054 20 L CA -0.704 54.010 54.840 -0.210 0.000 0.804 20 L CB 1.927 43.656 42.059 -0.550 0.000 1.200 20 L HN 0.605 nan 8.230 nan 0.000 0.436 21 S N 0.657 116.478 115.700 0.200 0.000 2.542 21 S HA 0.525 4.996 4.470 0.000 0.000 0.293 21 S C -1.154 173.560 174.600 0.189 0.000 1.089 21 S CA -0.584 57.701 58.200 0.141 0.000 0.961 21 S CB 2.146 65.402 63.200 0.093 0.000 1.062 21 S HN 0.691 nan 8.310 nan 0.000 0.483 22 c N 2.839 121.449 118.600 0.018 0.000 2.432 22 c HA 0.824 5.394 4.570 0.000 0.000 0.334 22 c C 0.083 174.111 174.090 -0.103 0.000 1.155 22 c CA -0.267 56.034 56.329 -0.047 0.000 1.335 22 c CB -0.667 41.723 42.510 -0.200 0.000 1.964 22 c HN 1.027 nan 8.230 nan 0.000 0.444 23 A N 4.120 126.901 122.820 -0.064 0.000 2.306 23 A HA 0.955 5.275 4.320 0.000 0.000 0.330 23 A C -0.283 177.267 177.584 -0.056 0.000 1.146 23 A CA -0.055 51.947 52.037 -0.058 0.000 0.827 23 A CB 1.097 20.076 19.000 -0.035 0.000 1.178 23 A HN 1.963 nan 8.150 nan 0.000 0.490 24 A N 0.967 123.754 122.820 -0.055 0.000 2.402 24 A HA 0.718 5.038 4.320 0.000 0.000 0.291 24 A C -0.113 177.428 177.584 -0.072 0.000 1.051 24 A CA 0.200 52.198 52.037 -0.064 0.000 0.716 24 A CB 0.964 19.933 19.000 -0.052 0.000 1.223 24 A HN 2.075 nan 8.150 nan 0.000 0.425 29 F N 1.891 121.853 119.950 0.020 0.000 2.123 29 F HA 0.603 5.132 4.527 0.003 0.000 0.257 29 F C 0.465 176.305 175.800 0.067 0.000 0.967 29 F CA -0.573 57.451 58.000 0.041 0.000 1.152 29 F CB 0.948 39.982 39.000 0.057 0.000 1.869 29 F HN 0.727 nan 8.300 nan 0.000 0.562 30 S N 0.247 116.287 115.700 0.567 0.000 2.293 30 S HA 0.228 4.698 4.470 0.000 0.000 0.154 30 S C -0.534 174.034 174.600 -0.052 0.000 1.602 30 S CA -0.108 58.223 58.200 0.218 0.000 1.260 30 S CB 0.575 63.929 63.200 0.257 0.000 1.270 30 S HN 0.602 nan 8.310 nan 0.000 0.416 31 S N -0.220 115.428 115.700 -0.086 0.000 2.960 31 S HA 0.459 4.930 4.470 0.000 0.000 0.256 31 S C -0.372 174.043 174.600 -0.309 0.000 1.017 31 S CA -0.350 57.689 58.200 -0.268 0.000 1.144 31 S CB -0.173 62.743 63.200 -0.473 0.000 1.109 31 S HN 0.588 nan 8.310 nan 0.000 0.638 32 Y N 1.578 121.873 120.300 -0.008 0.000 2.773 32 Y HA 0.704 5.251 4.550 -0.004 0.000 0.323 32 Y C -2.627 173.292 175.900 0.031 0.000 1.183 32 Y CA -2.392 55.725 58.100 0.029 0.000 1.144 32 Y CB 0.704 39.184 38.460 0.032 0.000 1.340 32 Y HN -0.060 nan 8.280 nan 0.000 0.531 33 P HA 0.256 nan 4.420 nan 0.000 0.275 33 P C -1.204 176.106 177.300 0.016 0.000 1.227 33 P CA 0.188 63.300 63.100 0.020 0.000 0.781 33 P CB 1.012 32.652 31.700 -0.100 0.000 0.906 34 M N 1.605 121.181 119.600 -0.040 0.000 2.464 34 M HA 0.638 5.118 4.480 0.000 0.000 0.308 34 M C 0.309 176.564 176.300 -0.075 0.000 1.127 34 M CA -0.252 55.032 55.300 -0.028 0.000 0.913 34 M CB 2.907 35.494 32.600 -0.021 0.000 1.689 34 M HN 0.491 nan 8.290 nan 0.000 0.445 35 G N 1.042 109.802 108.800 -0.067 0.000 2.949 35 G HA2 0.783 4.743 3.960 0.000 0.000 0.285 35 G HA3 0.783 4.743 3.960 0.000 0.000 0.285 35 G C -2.637 172.167 174.900 -0.160 0.000 1.395 35 G CA -0.500 44.559 45.100 -0.068 0.000 0.901 35 G HN 0.702 nan 8.290 nan 0.000 0.519 36 W N -0.463 120.810 121.300 -0.045 0.000 2.781 36 W HA 0.664 5.324 4.660 0.001 0.000 0.333 36 W C -1.444 175.029 176.519 -0.076 0.000 1.047 36 W CA -0.566 56.825 57.345 0.078 0.000 1.236 36 W CB 1.818 31.355 29.460 0.128 0.000 1.394 36 W HN 0.400 nan 8.180 nan 0.000 0.466 37 Y N 1.986 122.413 120.300 0.211 0.000 2.549 37 Y HA 0.696 5.246 4.550 -0.001 0.000 0.339 37 Y C 0.336 176.247 175.900 0.020 0.000 1.053 37 Y CA -1.610 56.527 58.100 0.061 0.000 1.105 37 Y CB 1.966 40.355 38.460 -0.117 0.000 1.258 37 Y HN 0.369 nan 8.280 nan 0.000 0.478 38 R N 1.065 121.569 120.500 0.006 0.000 2.673 38 R HA 0.581 4.921 4.340 0.000 0.000 0.281 38 R C -1.651 174.587 176.300 -0.103 0.000 0.991 38 R CA -1.056 54.862 56.100 -0.303 0.000 0.896 38 R CB 2.038 31.769 30.300 -0.948 0.000 1.201 38 R HN 0.593 nan 8.270 nan 0.000 0.457 39 Q N 2.016 121.781 119.800 -0.058 0.000 2.347 39 Q HA 0.412 4.752 4.340 0.000 0.000 0.265 39 Q C -1.135 174.859 176.000 -0.011 0.000 1.024 39 Q CA -0.530 55.285 55.803 0.021 0.000 0.731 39 Q CB 2.246 31.079 28.738 0.157 0.000 1.245 39 Q HN 0.823 nan 8.270 nan 0.000 0.472 40 A N 4.837 127.647 122.820 -0.018 0.000 2.302 40 A HA 0.631 4.952 4.320 0.000 0.000 0.285 40 A C -2.204 175.387 177.584 0.012 0.000 1.105 40 A CA -1.268 50.767 52.037 -0.004 0.000 0.816 40 A CB 0.068 19.067 19.000 -0.002 0.000 1.067 40 A HN 0.443 nan 8.150 nan 0.000 0.489 41 P HA 0.119 nan 4.420 nan 0.000 0.263 41 P C 0.819 178.127 177.300 0.015 0.000 1.195 41 P CA 1.570 64.682 63.100 0.019 0.000 0.762 41 P CB 0.586 32.298 31.700 0.019 0.000 0.799 42 G N 1.922 110.730 108.800 0.014 0.000 2.175 42 G HA2 -0.275 3.685 3.960 0.000 0.000 0.265 42 G HA3 -0.275 3.685 3.960 0.000 0.000 0.265 42 G C 0.141 175.046 174.900 0.008 0.000 0.979 42 G CA 0.593 45.699 45.100 0.011 0.000 0.663 42 G HN 0.619 nan 8.290 nan 0.000 0.533 43 K N 0.163 120.567 120.400 0.008 0.000 2.281 43 K HA 0.595 4.915 4.320 0.000 0.000 0.242 43 K C 0.401 177.003 176.600 0.003 0.000 0.971 43 K CA -0.824 55.466 56.287 0.005 0.000 0.834 43 K CB 1.043 33.546 32.500 0.004 0.000 1.181 43 K HN 0.112 nan 8.250 nan 0.000 0.435 44 E N 0.507 120.709 120.200 0.003 0.000 2.422 44 E HA -0.048 4.303 4.350 0.000 0.000 0.260 44 E C -0.568 176.032 176.600 0.001 0.000 1.108 44 E CA 0.091 56.491 56.400 0.001 0.000 0.943 44 E CB 0.900 30.603 29.700 0.005 0.000 0.961 44 E HN 0.577 nan 8.360 nan 0.000 0.443 45 C N 3.072 122.369 119.300 -0.005 0.000 2.585 45 C HA 0.200 4.660 4.460 0.000 0.000 0.406 45 C C 0.202 175.221 174.990 0.048 0.000 1.312 45 C CA -0.053 58.966 59.018 0.001 0.000 1.924 45 C CB -0.636 27.067 27.740 -0.061 0.000 2.578 45 C HN 0.646 nan 8.230 nan 0.000 0.580 46 E N 4.396 124.634 120.200 0.065 0.000 2.222 46 E HA 0.473 4.824 4.350 0.000 0.000 0.267 46 E C -1.277 175.361 176.600 0.063 0.000 0.884 46 E CA -0.803 55.636 56.400 0.065 0.000 0.764 46 E CB 1.365 31.074 29.700 0.015 0.000 1.169 46 E HN 0.727 nan 8.360 nan 0.000 0.413 47 L N 4.046 125.258 121.223 -0.019 0.000 2.361 47 L HA 0.157 4.497 4.340 0.000 0.000 0.278 47 L C 0.782 177.553 176.870 -0.166 0.000 1.113 47 L CA 0.730 55.354 54.840 -0.361 0.000 0.849 47 L CB 1.208 43.056 42.059 -0.352 0.000 1.155 47 L HN 0.646 nan 8.230 nan 0.000 0.452 48 S N 3.874 119.506 115.700 -0.114 0.000 2.387 48 S HA 0.544 5.014 4.470 0.000 0.000 0.221 48 S C 0.488 175.173 174.600 0.141 0.000 1.041 48 S CA 0.442 58.707 58.200 0.109 0.000 0.959 48 S CB 0.050 63.433 63.200 0.306 0.000 0.843 48 S HN 0.998 nan 8.310 nan 0.000 0.488 49 A N 0.145 123.011 122.820 0.078 0.000 2.605 49 A HA 0.744 5.065 4.320 0.000 0.000 0.294 49 A C -0.877 176.659 177.584 -0.080 0.000 1.062 49 A CA -0.811 51.223 52.037 -0.005 0.000 0.682 49 A CB 1.250 20.327 19.000 0.129 0.000 1.278 49 A HN 0.474 nan 8.150 nan 0.000 0.410 50 R N 0.846 121.209 120.500 -0.229 0.000 2.673 50 R HA 0.788 5.128 4.340 0.000 0.000 0.281 50 R C -2.013 174.082 176.300 -0.342 0.000 0.991 50 R CA -0.547 55.382 56.100 -0.285 0.000 0.896 50 R CB 1.575 31.628 30.300 -0.411 0.000 1.201 50 R HN 0.874 nan 8.270 nan 0.000 0.457 51 I N 4.374 124.771 120.570 -0.289 0.000 2.436 51 I HA 0.408 4.578 4.170 0.000 0.000 0.289 51 I C -1.283 174.691 176.117 -0.239 0.000 1.010 51 I CA -0.736 60.459 61.300 -0.175 0.000 1.098 51 I CB 0.905 38.906 38.000 0.003 0.000 1.266 51 I HN 0.590 nan 8.210 nan 0.000 0.434 52 F N 4.403 124.368 119.950 0.025 0.000 2.368 52 F HA 0.254 4.782 4.527 0.002 0.000 0.315 52 F C 1.826 177.637 175.800 0.019 0.000 1.145 52 F CA 0.200 58.217 58.000 0.028 0.000 1.095 52 F CB 1.157 40.166 39.000 0.015 0.000 1.286 52 F HN 0.503 nan 8.300 nan 0.000 0.530 53 S N 0.392 116.222 115.700 0.217 0.000 2.365 53 S HA -0.231 4.240 4.470 0.000 0.000 0.225 53 S C 1.689 176.330 174.600 0.068 0.000 1.039 53 S CA 2.029 60.275 58.200 0.077 0.000 1.033 53 S CB -0.657 62.537 63.200 -0.009 0.000 0.887 53 S HN 0.763 nan 8.310 nan 0.000 0.447 54 D N -0.652 119.800 120.400 0.087 0.000 2.378 54 D HA 0.059 4.699 4.640 0.000 0.000 0.222 54 D C 1.482 177.830 176.300 0.080 0.000 0.980 54 D CA 1.009 55.043 54.000 0.057 0.000 0.907 54 D CB -0.518 40.300 40.800 0.030 0.000 0.899 54 D HN 0.656 nan 8.370 nan 0.000 0.527 55 G N 0.888 109.762 108.800 0.123 0.000 2.213 55 G HA2 -0.300 3.660 3.960 0.000 0.000 0.226 55 G HA3 -0.300 3.660 3.960 0.000 0.000 0.226 55 G C 0.481 175.467 174.900 0.143 0.000 0.992 55 G CA 0.326 45.496 45.100 0.118 0.000 0.632 55 G HN 0.723 nan 8.290 nan 0.000 0.511 56 S N 0.227 116.034 115.700 0.179 0.000 2.584 56 S HA 0.781 5.251 4.470 0.000 0.000 0.270 56 S C 0.323 175.093 174.600 0.283 0.000 1.346 56 S CA 0.939 59.256 58.200 0.195 0.000 1.018 56 S CB 1.985 65.268 63.200 0.139 0.000 0.899 56 S HN 2.073 nan 8.310 nan 0.000 0.542 57 A N 1.596 124.523 122.820 0.178 0.000 2.527 57 A HA 0.715 5.035 4.320 0.000 0.000 0.293 57 A C -0.745 176.812 177.584 -0.044 0.000 1.117 57 A CA -1.175 50.861 52.037 -0.003 0.000 0.723 57 A CB 1.039 19.884 19.000 -0.258 0.000 1.313 57 A HN 0.937 nan 8.150 nan 0.000 0.411 58 N N -0.645 117.933 118.700 -0.203 0.000 2.319 58 N HA 0.677 5.418 4.740 0.000 0.000 0.305 58 N C -2.054 173.255 175.510 -0.334 0.000 1.103 58 N CA -0.223 52.763 53.050 -0.106 0.000 0.815 58 N CB 1.641 40.128 38.487 0.001 0.000 1.288 58 N HN 0.543 nan 8.380 nan 0.000 0.493 59 Y N 0.397 120.733 120.300 0.058 0.000 2.470 59 Y HA 0.463 5.014 4.550 0.002 0.000 0.341 59 Y C -0.252 175.653 175.900 0.009 0.000 1.021 59 Y CA -1.087 57.035 58.100 0.037 0.000 1.025 59 Y CB 1.624 40.103 38.460 0.031 0.000 1.266 59 Y HN 0.520 nan 8.280 nan 0.000 0.448 60 A N 1.561 124.481 122.820 0.167 0.000 2.488 60 A HA 0.148 4.468 4.320 0.000 0.000 0.249 60 A C 1.136 178.743 177.584 0.037 0.000 1.083 60 A CA 0.286 52.364 52.037 0.069 0.000 0.768 60 A CB -0.168 18.855 19.000 0.038 0.000 1.017 60 A HN 1.000 nan 8.150 nan 0.000 0.496 61 D N 2.317 122.730 120.400 0.022 0.000 2.172 61 D HA -0.276 4.365 4.640 0.000 0.000 0.196 61 D C 1.567 177.836 176.300 -0.052 0.000 0.999 61 D CA 2.093 56.090 54.000 -0.004 0.000 0.856 61 D CB -0.173 40.627 40.800 -0.001 0.000 0.934 61 D HN 0.537 nan 8.370 nan 0.000 0.453 62 S N -0.638 115.023 115.700 -0.065 0.000 2.555 62 S HA -0.039 4.431 4.470 0.000 0.000 0.230 62 S C 1.843 176.312 174.600 -0.219 0.000 0.978 62 S CA 0.587 58.722 58.200 -0.109 0.000 0.934 62 S CB -0.047 63.106 63.200 -0.079 0.000 0.766 62 S HN 0.522 nan 8.310 nan 0.000 0.533 63 V N -2.563 117.189 119.914 -0.269 0.000 3.612 63 V HA 0.415 4.535 4.120 0.000 0.000 0.268 63 V C 0.542 176.380 176.094 -0.426 0.000 1.365 63 V CA -0.382 61.582 62.300 -0.560 0.000 1.044 63 V CB -0.713 30.654 31.823 -0.759 0.000 0.820 63 V HN 0.304 nan 8.190 nan 0.000 0.444 64 K N 1.661 121.913 120.400 -0.247 0.000 2.504 64 K HA 0.286 4.606 4.320 0.000 0.000 0.278 64 K C 1.292 177.725 176.600 -0.279 0.000 1.025 64 K CA 1.419 57.541 56.287 -0.276 0.000 1.093 64 K CB -0.121 32.321 32.500 -0.098 0.000 0.873 64 K HN 0.981 nan 8.250 nan 0.000 0.483 65 G N 3.905 112.500 108.800 -0.342 0.000 2.199 65 G HA2 -0.290 3.671 3.960 0.000 0.000 0.254 65 G HA3 -0.290 3.671 3.960 0.000 0.000 0.254 65 G C 0.861 175.657 174.900 -0.173 0.000 0.982 65 G CA 0.447 45.418 45.100 -0.214 0.000 0.632 65 G HN 0.723 nan 8.290 nan 0.000 0.529 66 R N -1.451 118.922 120.500 -0.211 0.000 2.342 66 R HA 0.379 4.719 4.340 0.000 0.000 0.204 66 R C 0.038 176.446 176.300 0.180 0.000 0.882 66 R CA 0.168 56.211 56.100 -0.094 0.000 1.041 66 R CB 0.502 30.675 30.300 -0.211 0.000 1.188 66 R HN 0.253 nan 8.270 nan 0.000 0.598 67 F N 0.376 120.222 119.950 -0.173 0.000 2.538 67 F HA 0.465 4.992 4.527 -0.000 0.000 0.325 67 F C 0.106 175.829 175.800 -0.128 0.000 1.066 67 F CA -1.272 56.659 58.000 -0.115 0.000 0.946 67 F CB 2.068 41.053 39.000 -0.024 0.000 1.199 67 F HN -0.346 nan 8.300 nan 0.000 0.473 68 T N 3.358 118.022 114.554 0.183 0.000 3.050 68 T HA 0.412 4.763 4.350 0.000 0.000 0.310 68 T C -0.530 174.305 174.700 0.225 0.000 0.978 68 T CA -0.313 61.913 62.100 0.210 0.000 1.013 68 T CB 1.252 70.178 68.868 0.097 0.000 1.000 68 T HN 0.485 nan 8.240 nan 0.000 0.447 69 I N 3.625 124.407 120.570 0.353 0.000 2.532 69 I HA 0.703 4.873 4.170 0.000 0.000 0.292 69 I C 0.008 176.259 176.117 0.224 0.000 1.014 69 I CA 0.276 61.717 61.300 0.235 0.000 1.340 69 I CB 0.750 38.869 38.000 0.198 0.000 1.422 69 I HN 0.784 nan 8.210 nan 0.000 0.528 70 S N 6.627 122.478 115.700 0.251 0.000 2.587 70 S HA 0.597 5.067 4.470 0.000 0.000 0.269 70 S C -1.007 173.765 174.600 0.287 0.000 1.154 70 S CA -1.106 57.235 58.200 0.235 0.000 0.824 70 S CB 1.832 65.153 63.200 0.202 0.000 1.118 70 S HN 0.899 nan 8.310 nan 0.000 0.462 71 R N 0.157 120.798 120.500 0.235 0.000 2.919 71 R HA 0.733 5.074 4.340 0.000 0.000 0.260 71 R C -1.202 175.241 176.300 0.239 0.000 1.067 71 R CA -0.654 55.578 56.100 0.220 0.000 1.003 71 R CB 0.960 31.352 30.300 0.153 0.000 1.192 71 R HN 0.558 nan 8.270 nan 0.000 0.488 72 D N -1.211 119.322 120.400 0.222 0.000 2.482 72 D HA 0.139 4.779 4.640 0.000 0.000 0.251 72 D C 0.107 176.501 176.300 0.157 0.000 1.073 72 D CA 0.169 54.293 54.000 0.206 0.000 0.892 72 D CB 0.393 41.355 40.800 0.269 0.000 1.202 72 D HN 0.662 nan 8.370 nan 0.000 0.496 73 N N -0.027 118.771 118.700 0.163 0.000 2.624 73 N HA -0.263 4.478 4.740 0.000 0.000 0.222 73 N C 0.966 176.575 175.510 0.165 0.000 0.908 73 N CA 1.638 54.803 53.050 0.192 0.000 1.919 73 N CB -1.102 37.484 38.487 0.166 0.000 0.893 73 N HN 0.280 nan 8.380 nan 0.000 0.549 74 A N -0.130 122.764 122.820 0.123 0.000 2.276 74 A HA 0.621 4.942 4.320 0.000 0.000 0.212 74 A C 1.341 178.964 177.584 0.065 0.000 1.230 74 A CA 1.555 53.644 52.037 0.087 0.000 0.844 74 A CB -0.026 19.020 19.000 0.077 0.000 0.860 74 A HN 0.782 nan 8.150 nan 0.000 0.486 75 A N -1.080 121.782 122.820 0.070 0.000 2.431 75 A HA 0.283 4.604 4.320 0.000 0.000 0.221 75 A C 0.309 177.910 177.584 0.028 0.000 1.291 75 A CA -0.046 52.018 52.037 0.045 0.000 1.135 75 A CB -0.387 18.660 19.000 0.078 0.000 1.095 75 A HN 0.224 nan 8.150 nan 0.000 0.461 76 N N 1.745 120.473 118.700 0.046 0.000 2.686 76 N HA -0.141 4.599 4.740 0.000 0.000 0.261 76 N C -0.174 175.340 175.510 0.006 0.000 1.001 76 N CA 1.854 54.931 53.050 0.045 0.000 0.764 76 N CB -0.900 37.578 38.487 -0.014 0.000 0.898 76 N HN 1.042 nan 8.380 nan 0.000 0.544 77 T N -2.808 111.746 114.554 0.001 0.000 2.916 77 T HA 0.788 5.138 4.350 0.000 0.000 0.298 77 T C -0.202 174.383 174.700 -0.192 0.000 1.031 77 T CA -0.610 61.403 62.100 -0.146 0.000 0.993 77 T CB 2.534 71.278 68.868 -0.206 0.000 1.045 77 T HN 0.347 nan 8.240 nan 0.000 0.454 78 A N 2.294 124.967 122.820 -0.246 0.000 2.320 78 A HA 0.873 5.193 4.320 0.000 0.000 0.334 78 A C -1.537 175.960 177.584 -0.145 0.000 1.147 78 A CA -0.894 51.118 52.037 -0.043 0.000 0.820 78 A CB 0.813 19.851 19.000 0.063 0.000 1.218 78 A HN 0.833 nan 8.150 nan 0.000 0.482 79 Y N -0.491 120.011 120.300 0.337 0.000 2.524 79 Y HA 0.609 5.160 4.550 0.000 0.000 0.347 79 Y C -0.673 175.249 175.900 0.037 0.000 1.005 79 Y CA -0.773 57.451 58.100 0.207 0.000 1.025 79 Y CB 2.393 40.904 38.460 0.086 0.000 1.275 79 Y HN 0.550 nan 8.280 nan 0.000 0.460 80 L N 3.116 124.227 121.223 -0.186 0.000 2.471 80 L HA 0.463 4.803 4.340 0.000 0.000 0.263 80 L C -1.042 175.558 176.870 -0.450 0.000 0.985 80 L CA -0.336 54.167 54.840 -0.562 0.000 0.868 80 L CB 1.170 42.294 42.059 -1.559 0.000 1.203 80 L HN 0.650 nan 8.230 nan 0.000 0.429 81 Q N 3.802 123.455 119.800 -0.245 0.000 2.260 81 Q HA 0.779 5.120 4.340 0.000 0.000 0.242 81 Q C -1.392 174.420 176.000 -0.312 0.000 0.932 81 Q CA -0.538 55.126 55.803 -0.231 0.000 0.891 81 Q CB 2.051 30.725 28.738 -0.107 0.000 1.222 81 Q HN 0.643 nan 8.270 nan 0.000 0.453 82 L N 1.088 122.363 121.223 0.087 0.000 2.612 82 L HA 0.465 4.805 4.340 0.000 0.000 0.256 82 L C -1.334 175.578 176.870 0.071 0.000 0.949 82 L CA -0.685 54.224 54.840 0.115 0.000 0.867 82 L CB 2.385 44.483 42.059 0.065 0.000 1.417 82 L HN 0.483 nan 8.230 nan 0.000 0.414 83 K N 2.051 122.500 120.400 0.082 0.000 2.385 83 K HA 0.421 4.741 4.320 0.000 0.000 0.248 83 K C -1.965 174.671 176.600 0.060 0.000 0.955 83 K CA -1.625 54.692 56.287 0.049 0.000 0.816 83 K CB 2.542 35.059 32.500 0.028 0.000 1.250 83 K HN 0.208 nan 8.250 nan 0.000 0.434 84 P HA -0.175 nan 4.420 nan 0.000 0.223 84 P C 0.106 177.437 177.300 0.052 0.000 1.144 84 P CA 1.390 64.515 63.100 0.043 0.000 0.783 84 P CB 0.404 32.120 31.700 0.028 0.000 0.771 85 E N -0.081 120.149 120.200 0.050 0.000 2.274 85 E HA -0.092 4.258 4.350 0.000 0.000 0.194 85 E C 1.475 178.126 176.600 0.084 0.000 0.996 85 E CA 0.707 57.136 56.400 0.049 0.000 0.840 85 E CB -0.658 29.059 29.700 0.028 0.000 0.772 85 E HN 0.299 nan 8.360 nan 0.000 0.491 86 D N 0.374 120.852 120.400 0.130 0.000 2.363 86 D HA -0.030 4.610 4.640 0.000 0.000 0.226 86 D C -0.093 176.369 176.300 0.270 0.000 1.020 86 D CA 0.501 54.648 54.000 0.245 0.000 0.892 86 D CB -0.039 40.961 40.800 0.333 0.000 0.900 86 D HN 0.050 nan 8.370 nan 0.000 0.531 87 T N 1.449 116.100 114.554 0.161 0.000 2.817 87 T HA 0.430 4.780 4.350 0.000 0.000 0.295 87 T C 0.293 175.070 174.700 0.130 0.000 0.958 87 T CA 0.036 62.222 62.100 0.144 0.000 1.157 87 T CB 0.950 69.867 68.868 0.081 0.000 0.898 87 T HN 0.193 nan 8.240 nan 0.000 0.536 88 A N 3.100 126.022 122.820 0.169 0.000 2.402 88 A HA 0.532 4.852 4.320 0.000 0.000 0.295 88 A C -1.287 176.358 177.584 0.102 0.000 1.001 88 A CA -0.834 51.240 52.037 0.061 0.000 0.592 88 A CB 0.494 19.447 19.000 -0.078 0.000 1.404 88 A HN 0.551 nan 8.150 nan 0.000 0.493 89 V N 1.073 120.969 119.914 -0.029 0.000 2.432 89 V HA 0.473 4.594 4.120 0.000 0.000 0.275 89 V C -1.053 174.933 176.094 -0.181 0.000 1.043 89 V CA -0.003 62.239 62.300 -0.096 0.000 0.925 89 V CB 0.649 32.310 31.823 -0.270 0.000 0.985 89 V HN 0.632 nan 8.190 nan 0.000 0.466 90 Y N 4.270 124.456 120.300 -0.190 0.000 2.330 90 Y HA 0.579 5.129 4.550 0.000 0.000 0.336 90 Y C -0.319 175.529 175.900 -0.085 0.000 1.036 90 Y CA -0.745 57.346 58.100 -0.015 0.000 1.125 90 Y CB 1.225 39.752 38.460 0.111 0.000 1.194 90 Y HN 0.521 nan 8.280 nan 0.000 0.469 91 Y N 1.450 121.900 120.300 0.251 0.000 2.377 91 Y HA 0.408 4.958 4.550 0.001 0.000 0.339 91 Y C 0.124 176.063 175.900 0.065 0.000 1.011 91 Y CA -1.024 57.141 58.100 0.107 0.000 1.093 91 Y CB 1.354 39.752 38.460 -0.104 0.000 1.201 91 Y HN 0.653 nan 8.280 nan 0.000 0.455 92 c N 3.380 122.014 118.600 0.057 0.000 2.536 92 c HA 0.868 5.439 4.570 0.000 0.000 0.396 92 c C 0.081 174.163 174.090 -0.014 0.000 1.279 92 c CA -0.236 55.871 56.329 -0.370 0.000 2.148 92 c CB -1.375 40.862 42.510 -0.455 0.000 2.584 92 c HN 0.870 nan 8.230 nan 0.000 0.579 93 A N 4.407 127.224 122.820 -0.005 0.000 2.427 93 A HA 0.941 5.261 4.320 0.000 0.000 0.298 93 A C -0.522 177.199 177.584 0.228 0.000 1.036 93 A CA 0.252 52.518 52.037 0.382 0.000 0.701 93 A CB 1.260 20.570 19.000 0.517 0.000 1.250 93 A HN 2.151 nan 8.150 nan 0.000 0.412 94 A N 0.753 123.698 122.820 0.209 0.000 2.557 94 A HA 1.078 5.399 4.320 0.000 0.000 0.292 94 A C 0.115 177.752 177.584 0.088 0.000 1.139 94 A CA -0.023 52.083 52.037 0.115 0.000 0.665 94 A CB 0.702 19.745 19.000 0.071 0.000 1.285 94 A HN 2.925 nan 8.150 nan 0.000 0.433 95 G N -1.130 107.708 108.800 0.063 0.000 2.440 95 G HA2 0.375 4.336 3.960 0.000 0.000 0.684 95 G HA3 0.375 4.336 3.960 0.000 0.000 0.684 95 G C -3.439 171.308 174.900 -0.254 0.000 1.309 95 G CA -0.153 44.931 45.100 -0.027 0.000 0.931 95 G HN 0.961 nan 8.290 nan 0.000 0.612 96 P HA 0.609 nan 4.420 nan 0.000 0.280 96 P C 1.066 178.175 177.300 -0.318 0.000 1.272 96 P CA 1.252 63.965 63.100 -0.645 0.000 0.819 96 P CB 1.242 32.289 31.700 -1.089 0.000 1.122 97 G N 0.801 109.495 108.800 -0.176 0.000 2.601 97 G HA2 -0.077 3.883 3.960 0.000 0.000 0.261 97 G HA3 -0.077 3.883 3.960 0.000 0.000 0.261 97 G C -0.456 174.360 174.900 -0.140 0.000 1.289 97 G CA 0.226 45.245 45.100 -0.135 0.000 0.920 97 G HN 1.000 nan 8.290 nan 0.000 0.571 98 S N -1.524 114.082 115.700 -0.157 0.000 2.569 98 S HA 0.853 5.323 4.470 0.000 0.000 0.280 98 S C 0.511 174.968 174.600 -0.238 0.000 1.111 98 S CA 0.278 58.388 58.200 -0.151 0.000 0.887 98 S CB 1.952 65.116 63.200 -0.060 0.000 1.095 98 S HN 2.341 nan 8.310 nan 0.000 0.476 99 G N -0.058 108.580 108.800 -0.271 0.000 2.448 99 G HA2 0.279 4.239 3.960 0.000 0.000 0.205 99 G HA3 0.279 4.239 3.960 0.000 0.000 0.205 99 G C -1.626 173.200 174.900 -0.123 0.000 1.409 99 G CA -0.371 44.522 45.100 -0.345 0.000 0.562 99 G HN 0.654 nan 8.290 nan 0.000 1.078 100 P HA -0.208 nan 4.420 nan 0.000 0.222 100 P C 0.756 177.772 177.300 -0.474 0.000 1.143 100 P CA 1.842 64.918 63.100 -0.039 0.000 0.803 100 P CB -0.379 31.430 31.700 0.182 0.000 0.746 101 N N -5.684 112.487 118.700 -0.882 0.000 1.582 101 N HA -0.207 4.534 4.740 0.000 0.000 0.210 101 N C -0.460 174.213 175.510 -1.395 0.000 1.203 101 N CA 0.910 53.320 53.050 -1.067 0.000 4.256 101 N CB -1.085 36.798 38.487 -1.007 0.000 0.664 101 N HN 0.139 nan 8.380 nan 0.000 0.261 102 Y N -0.262 119.560 120.300 -0.796 0.000 2.377 102 Y HA 0.544 5.094 4.550 0.001 0.000 0.339 102 Y C -0.474 175.224 175.900 -0.337 0.000 1.011 102 Y CA -0.835 56.917 58.100 -0.581 0.000 1.093 102 Y CB 0.949 39.250 38.460 -0.265 0.000 1.201 102 Y HN 0.094 nan 8.280 nan 0.000 0.455 103 W N 0.459 121.788 121.300 0.049 0.000 2.762 103 W HA 0.727 5.387 4.660 -0.000 0.000 0.355 103 W C 0.163 176.702 176.519 0.033 0.000 1.124 103 W CA -1.312 56.026 57.345 -0.012 0.000 1.141 103 W CB 1.543 30.944 29.460 -0.097 0.000 1.432 103 W HN 0.668 nan 8.180 nan 0.000 0.586 104 G N -0.378 108.636 108.800 0.356 0.000 2.552 104 G HA2 0.222 4.182 3.960 0.000 0.000 0.318 104 G HA3 0.222 4.182 3.960 0.000 0.000 0.318 104 G C -0.032 175.047 174.900 0.297 0.000 1.240 104 G CA -0.498 44.741 45.100 0.232 0.000 1.002 104 G HN 0.602 nan 8.290 nan 0.000 0.493 105 Q N -0.676 119.248 119.800 0.207 0.000 2.436 105 Q HA 0.231 4.571 4.340 0.000 0.000 0.209 105 Q C 1.078 177.201 176.000 0.205 0.000 0.965 105 Q CA 0.617 56.544 55.803 0.206 0.000 0.910 105 Q CB 0.210 29.019 28.738 0.118 0.000 0.980 105 Q HN 1.019 nan 8.270 nan 0.000 0.491 106 G N 1.232 110.103 108.800 0.118 0.000 3.153 106 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 106 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 106 G C -0.613 174.195 174.900 -0.154 0.000 0.995 106 G CA -0.063 44.858 45.100 -0.298 0.000 0.783 106 G HN 0.076 nan 8.290 nan 0.000 0.551 107 T N 1.271 115.770 114.554 -0.093 0.000 2.823 107 T HA 0.575 4.925 4.350 0.000 0.000 0.279 107 T C 0.288 174.982 174.700 -0.011 0.000 0.998 107 T CA -0.325 61.764 62.100 -0.018 0.000 0.994 107 T CB 1.464 70.353 68.868 0.035 0.000 0.960 107 T HN 0.900 nan 8.240 nan 0.000 0.448 108 Q N 3.417 123.210 119.800 -0.011 0.000 2.296 108 Q HA 0.464 4.804 4.340 0.000 0.000 0.262 108 Q C -1.215 174.795 176.000 0.016 0.000 0.981 108 Q CA -0.057 55.752 55.803 0.012 0.000 0.905 108 Q CB 0.614 29.354 28.738 0.003 0.000 1.186 108 Q HN 0.520 nan 8.270 nan 0.000 0.399 109 V N 4.223 124.174 119.914 0.062 0.000 2.555 109 V HA 0.648 4.769 4.120 0.000 0.000 0.302 109 V C -0.568 175.558 176.094 0.053 0.000 1.038 109 V CA -0.557 61.750 62.300 0.012 0.000 0.887 109 V CB 2.327 34.106 31.823 -0.073 0.000 0.991 109 V HN 0.893 nan 8.190 nan 0.000 0.434 110 T N 3.892 118.457 114.554 0.018 0.000 2.991 110 T HA 0.656 5.006 4.350 0.000 0.000 0.303 110 T C -0.585 174.126 174.700 0.019 0.000 1.015 110 T CA -0.332 61.785 62.100 0.028 0.000 1.007 110 T CB 1.703 70.582 68.868 0.018 0.000 1.034 110 T HN 0.346 nan 8.240 nan 0.000 0.446 111 V N 0.000 119.933 119.914 0.032 0.000 2.409 111 V HA 0.000 4.120 4.120 0.000 0.000 0.244 111 V CA 0.000 62.316 62.300 0.026 0.000 1.235 111 V CB 0.000 31.848 31.823 0.042 0.000 1.184 111 V HN 0.000 nan 8.190 nan 0.000 0.556