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 3cxh_1_V DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTPVS LAASLGDRVT IScRASQDIN NFLNWYQQKP DGTIKLLIYY DATA SEQUENCE TSRLHAGVPS RFSGSGSGTD YSLTISNLEP EDIATYFcQH HIKFPWTFGA DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.331 176.300 0.052 0.000 2.045 1 D CA 0.000 54.050 54.000 0.084 0.000 0.868 1 D CB 0.000 40.849 40.800 0.082 0.000 0.688 2 I N 2.209 122.795 120.570 0.027 0.000 2.588 2 I HA 0.171 4.341 4.170 0.000 0.000 0.283 2 I C 0.935 177.034 176.117 -0.031 0.000 1.119 2 I CA -0.001 61.241 61.300 -0.097 0.000 1.419 2 I CB 0.400 38.148 38.000 -0.421 0.000 1.394 2 I HN 0.223 nan 8.210 nan 0.000 0.562 3 E N 6.088 126.270 120.200 -0.030 0.000 2.187 3 E HA 0.676 5.027 4.350 0.000 0.000 0.268 3 E C -1.512 175.095 176.600 0.012 0.000 0.896 3 E CA -0.925 55.489 56.400 0.022 0.000 0.766 3 E CB 1.783 31.505 29.700 0.037 0.000 1.142 3 E HN 0.203 nan 8.360 nan 0.000 0.408 4 L N 1.859 123.112 121.223 0.049 0.000 2.331 4 L HA 0.485 4.826 4.340 0.000 0.000 0.275 4 L C -0.205 176.700 176.870 0.059 0.000 1.022 4 L CA -0.305 54.560 54.840 0.043 0.000 0.812 4 L CB 2.145 44.230 42.059 0.043 0.000 1.257 4 L HN 0.666 nan 8.230 nan 0.000 0.435 5 T N 1.484 116.068 114.554 0.049 0.000 2.985 5 T HA 0.384 4.734 4.350 0.000 0.000 0.315 5 T C -0.426 174.308 174.700 0.057 0.000 1.001 5 T CA -0.702 61.430 62.100 0.053 0.000 1.016 5 T CB 1.057 69.951 68.868 0.043 0.000 0.993 5 T HN 0.449 nan 8.240 nan 0.000 0.454 6 Q N 1.342 121.177 119.800 0.059 0.000 2.382 6 Q HA 0.658 4.998 4.340 0.000 0.000 0.229 6 Q C 0.104 176.147 176.000 0.071 0.000 1.006 6 Q CA -0.526 55.323 55.803 0.077 0.000 0.916 6 Q CB 1.123 29.904 28.738 0.071 0.000 1.235 6 Q HN 0.599 nan 8.270 nan 0.000 0.512 7 T N 0.857 115.465 114.554 0.091 0.000 3.159 7 T HA 0.331 4.681 4.350 0.000 0.000 0.343 7 T C -2.888 171.851 174.700 0.065 0.000 1.364 7 T CA -1.437 60.701 62.100 0.063 0.000 1.102 7 T CB 1.584 70.483 68.868 0.053 0.000 1.263 7 T HN 0.329 nan 8.240 nan 0.000 0.477 8 P HA 0.314 nan 4.420 nan 0.000 0.287 8 P C -0.027 177.281 177.300 0.013 0.000 1.307 8 P CA -0.304 62.807 63.100 0.018 0.000 0.777 8 P CB 0.819 32.521 31.700 0.003 0.000 0.883 9 V N 3.717 123.640 119.914 0.015 0.000 2.479 9 V HA -0.062 4.058 4.120 0.000 0.000 0.284 9 V C 0.626 176.718 176.094 -0.002 0.000 0.981 9 V CA 0.839 63.142 62.300 0.005 0.000 1.139 9 V CB -1.738 30.092 31.823 0.011 0.000 0.947 9 V HN 0.801 nan 8.190 nan 0.000 0.468 10 S N 3.375 119.067 115.700 -0.013 0.000 3.576 10 S HA -0.113 4.357 4.470 0.000 0.000 0.658 10 S C -0.660 173.932 174.600 -0.014 0.000 0.560 10 S CA 0.023 58.216 58.200 -0.013 0.000 1.438 10 S CB -0.763 62.435 63.200 -0.003 0.000 0.937 10 S HN 0.767 nan 8.310 nan 0.000 0.998 11 L N 1.933 123.141 121.223 -0.025 0.000 2.235 11 L HA 1.056 5.397 4.340 0.000 0.000 0.260 11 L C -0.197 176.654 176.870 -0.031 0.000 1.025 11 L CA 0.139 54.962 54.840 -0.029 0.000 0.836 11 L CB 1.767 43.803 42.059 -0.040 0.000 1.395 11 L HN 0.974 nan 8.230 nan 0.000 0.443 12 A N 0.610 123.411 122.820 -0.031 0.000 2.587 12 A HA 1.023 5.343 4.320 0.000 0.000 0.293 12 A C -1.569 175.995 177.584 -0.034 0.000 1.087 12 A CA 0.052 52.071 52.037 -0.029 0.000 0.692 12 A CB 1.505 20.495 19.000 -0.016 0.000 1.291 12 A HN 1.590 nan 8.150 nan 0.000 0.407 13 A N -0.025 122.775 122.820 -0.033 0.000 2.566 13 A HA 0.776 5.096 4.320 0.000 0.000 0.290 13 A C -0.377 177.190 177.584 -0.028 0.000 1.071 13 A CA -0.116 51.900 52.037 -0.035 0.000 0.658 13 A CB 0.422 19.391 19.000 -0.050 0.000 1.285 13 A HN 1.417 nan 8.150 nan 0.000 0.427 14 S N -0.235 115.449 115.700 -0.027 0.000 2.632 14 S HA 0.525 4.995 4.470 0.000 0.000 0.271 14 S C -0.223 174.363 174.600 -0.024 0.000 1.260 14 S CA -0.488 57.699 58.200 -0.021 0.000 1.010 14 S CB 0.560 63.749 63.200 -0.018 0.000 0.965 14 S HN 0.532 nan 8.310 nan 0.000 0.534 15 L N 2.950 124.163 121.223 -0.016 0.000 2.623 15 L HA 0.367 4.708 4.340 0.000 0.000 0.281 15 L C 1.340 178.196 176.870 -0.022 0.000 1.150 15 L CA 0.900 55.730 54.840 -0.016 0.000 0.965 15 L CB -0.886 41.170 42.059 -0.005 0.000 1.303 15 L HN 1.061 nan 8.230 nan 0.000 0.467 16 G N 0.935 109.715 108.800 -0.033 0.000 3.967 16 G HA2 -0.141 3.820 3.960 0.000 0.000 0.210 16 G HA3 -0.141 3.820 3.960 0.000 0.000 0.210 16 G C -0.134 174.736 174.900 -0.049 0.000 1.127 16 G CA -0.113 44.965 45.100 -0.036 0.000 0.887 16 G HN 0.561 nan 8.290 nan 0.000 0.367 17 D N 1.618 121.988 120.400 -0.050 0.000 2.382 17 D HA 0.397 5.037 4.640 0.000 0.000 0.240 17 D C -0.105 176.148 176.300 -0.078 0.000 1.146 17 D CA -0.122 53.843 54.000 -0.057 0.000 0.897 17 D CB 0.843 41.614 40.800 -0.049 0.000 1.197 17 D HN 0.346 nan 8.370 nan 0.000 0.432 18 R N 0.957 121.408 120.500 -0.082 0.000 2.220 18 R HA 0.363 4.703 4.340 0.000 0.000 0.340 18 R C -0.045 176.191 176.300 -0.106 0.000 1.076 18 R CA -0.880 55.157 56.100 -0.106 0.000 0.920 18 R CB 0.446 30.687 30.300 -0.099 0.000 1.062 18 R HN 0.312 nan 8.270 nan 0.000 0.469 19 V N 2.601 122.437 119.914 -0.130 0.000 2.834 19 V HA 0.487 4.607 4.120 0.000 0.000 0.301 19 V C -0.435 175.576 176.094 -0.139 0.000 1.066 19 V CA 0.036 62.259 62.300 -0.128 0.000 1.052 19 V CB 1.781 33.515 31.823 -0.148 0.000 1.021 19 V HN 0.904 nan 8.190 nan 0.000 0.480 20 T N 7.646 122.133 114.554 -0.111 0.000 3.078 20 T HA 0.480 4.830 4.350 0.000 0.000 0.328 20 T C -0.310 174.351 174.700 -0.066 0.000 0.987 20 T CA -0.131 61.907 62.100 -0.102 0.000 1.049 20 T CB 0.448 69.271 68.868 -0.076 0.000 1.011 20 T HN 0.522 nan 8.240 nan 0.000 0.463 21 I N 2.244 122.769 120.570 -0.075 0.000 3.110 21 I HA 0.656 4.826 4.170 0.000 0.000 0.314 21 I C 0.556 176.752 176.117 0.132 0.000 1.020 21 I CA -0.533 60.786 61.300 0.032 0.000 1.169 21 I CB 1.126 39.175 38.000 0.081 0.000 1.437 21 I HN 0.667 nan 8.210 nan 0.000 0.595 22 S N 1.026 116.898 115.700 0.285 0.000 2.542 22 S HA 0.502 4.972 4.470 0.000 0.000 0.276 22 S C -1.134 173.670 174.600 0.340 0.000 1.148 22 S CA -1.009 57.406 58.200 0.358 0.000 0.886 22 S CB 0.932 64.241 63.200 0.182 0.000 1.109 22 S HN 0.620 nan 8.310 nan 0.000 0.458 23 c N 1.389 120.202 118.600 0.355 0.000 2.531 23 c HA 0.973 5.543 4.570 0.000 0.000 0.369 23 c C 0.113 174.305 174.090 0.170 0.000 1.258 23 c CA -0.603 55.833 56.329 0.178 0.000 1.876 23 c CB 1.635 44.145 42.510 0.001 0.000 2.256 23 c HN 1.070 nan 8.230 nan 0.000 0.510 24 R N 0.257 120.824 120.500 0.111 0.000 2.563 24 R HA 0.592 4.932 4.340 0.000 0.000 0.262 24 R C -1.447 174.885 176.300 0.052 0.000 1.128 24 R CA -0.081 56.070 56.100 0.084 0.000 0.969 24 R CB 1.184 31.513 30.300 0.050 0.000 1.251 24 R HN 0.943 nan 8.270 nan 0.000 0.442 25 A N 1.503 124.348 122.820 0.041 0.000 2.350 25 A HA 0.484 4.804 4.320 0.000 0.000 0.318 25 A C 0.808 178.376 177.584 -0.026 0.000 1.132 25 A CA -0.111 51.919 52.037 -0.010 0.000 0.811 25 A CB 1.532 20.504 19.000 -0.046 0.000 1.313 25 A HN 0.906 nan 8.150 nan 0.000 0.454 26 S N 0.258 115.929 115.700 -0.048 0.000 2.345 26 S HA -0.068 4.402 4.470 0.000 0.000 0.219 26 S C 0.865 175.436 174.600 -0.049 0.000 1.031 26 S CA 1.059 59.235 58.200 -0.040 0.000 0.984 26 S CB -0.538 62.639 63.200 -0.038 0.000 0.874 26 S HN 0.749 nan 8.310 nan 0.000 0.451 27 Q N 0.962 120.717 119.800 -0.075 0.000 2.171 27 Q HA 0.353 4.693 4.340 0.000 0.000 0.217 27 Q C -0.951 175.007 176.000 -0.069 0.000 0.995 27 Q CA -0.624 55.136 55.803 -0.073 0.000 0.979 27 Q CB 0.405 29.089 28.738 -0.091 0.000 1.152 27 Q HN 0.368 nan 8.270 nan 0.000 0.525 28 D N 1.639 122.000 120.400 -0.065 0.000 2.359 28 D HA 0.247 4.887 4.640 0.000 0.000 0.230 28 D C -0.892 175.363 176.300 -0.074 0.000 1.118 28 D CA -0.309 53.658 54.000 -0.055 0.000 0.844 28 D CB 0.426 41.196 40.800 -0.051 0.000 1.059 28 D HN 0.420 nan 8.370 nan 0.000 0.493 29 I N 1.225 121.770 120.570 -0.042 0.000 2.359 29 I HA 0.327 4.497 4.170 0.000 0.000 0.294 29 I C 0.959 177.058 176.117 -0.031 0.000 0.987 29 I CA -0.880 60.368 61.300 -0.087 0.000 1.225 29 I CB 1.342 39.298 38.000 -0.074 0.000 1.366 29 I HN 0.101 nan 8.210 nan 0.000 0.466 30 N N 4.281 122.882 118.700 -0.166 0.000 2.002 30 N HA -0.220 4.520 4.740 0.000 0.000 0.199 30 N C 0.421 175.992 175.510 0.102 0.000 1.067 30 N CA 2.399 55.414 53.050 -0.057 0.000 0.870 30 N CB -0.227 38.176 38.487 -0.139 0.000 1.073 30 N HN 0.828 nan 8.380 nan 0.000 0.432 31 N N -2.653 116.149 118.700 0.169 0.000 2.036 31 N HA 0.182 4.923 4.740 0.000 0.000 0.224 31 N C -1.139 174.295 175.510 -0.126 0.000 1.381 31 N CA -0.192 52.840 53.050 -0.031 0.000 0.746 31 N CB 0.557 38.792 38.487 -0.420 0.000 1.213 31 N HN 0.052 nan 8.380 nan 0.000 0.524 32 F N 1.834 121.591 119.950 -0.322 0.000 2.651 32 F HA 0.202 4.729 4.527 0.000 0.000 0.367 32 F C -0.059 175.338 175.800 -0.672 0.000 1.225 32 F CA -0.265 57.404 58.000 -0.550 0.000 1.310 32 F CB -0.026 38.511 39.000 -0.771 0.000 1.724 32 F HN 0.035 nan 8.300 nan 0.000 0.662 33 L N 2.420 123.457 121.223 -0.309 0.000 2.438 33 L HA 0.445 4.785 4.340 0.000 0.000 0.270 33 L C -1.171 175.581 176.870 -0.196 0.000 0.972 33 L CA -0.319 54.292 54.840 -0.382 0.000 0.831 33 L CB 1.641 43.201 42.059 -0.831 0.000 1.273 33 L HN 0.188 nan 8.230 nan 0.000 0.405 34 N N 3.420 122.001 118.700 -0.200 0.000 2.319 34 N HA 0.567 5.307 4.740 0.000 0.000 0.305 34 N C -1.861 173.444 175.510 -0.341 0.000 1.103 34 N CA -0.600 52.336 53.050 -0.189 0.000 0.815 34 N CB 1.290 39.633 38.487 -0.240 0.000 1.288 34 N HN 0.398 nan 8.380 nan 0.000 0.493 35 W N 1.354 122.480 121.300 -0.289 0.000 2.573 35 W HA 0.445 5.105 4.660 0.000 0.000 0.326 35 W C -0.940 175.350 176.519 -0.381 0.000 1.049 35 W CA -0.411 56.842 57.345 -0.154 0.000 1.220 35 W CB 0.749 30.197 29.460 -0.021 0.000 1.373 35 W HN 0.385 nan 8.180 nan 0.000 0.507 36 Y N 1.308 121.783 120.300 0.292 0.000 2.409 36 Y HA 0.300 4.850 4.550 0.000 0.000 0.343 36 Y C 0.059 175.984 175.900 0.042 0.000 0.973 36 Y CA -1.344 56.842 58.100 0.144 0.000 1.064 36 Y CB 1.980 40.537 38.460 0.161 0.000 1.207 36 Y HN 0.307 nan 8.280 nan 0.000 0.452 37 Q N 3.332 123.138 119.800 0.011 0.000 2.257 37 Q HA 0.256 4.596 4.340 0.000 0.000 0.255 37 Q C -1.034 174.984 176.000 0.029 0.000 0.920 37 Q CA -0.687 54.986 55.803 -0.218 0.000 0.927 37 Q CB 1.246 29.783 28.738 -0.336 0.000 1.229 37 Q HN 0.679 nan 8.270 nan 0.000 0.433 38 Q N 4.646 124.519 119.800 0.122 0.000 2.523 38 Q HA 0.200 4.540 4.340 0.000 0.000 0.251 38 Q C -1.036 175.052 176.000 0.147 0.000 1.033 38 Q CA -0.594 55.305 55.803 0.160 0.000 0.746 38 Q CB 0.817 29.726 28.738 0.285 0.000 1.189 38 Q HN 0.545 nan 8.270 nan 0.000 0.508 39 K N 2.966 123.424 120.400 0.096 0.000 2.440 39 K HA 0.031 4.351 4.320 0.000 0.000 0.270 39 K C -1.801 174.853 176.600 0.089 0.000 0.980 39 K CA -1.249 55.095 56.287 0.094 0.000 0.953 39 K CB 0.244 32.784 32.500 0.066 0.000 0.925 39 K HN 0.377 nan 8.250 nan 0.000 0.497 40 P HA -0.146 nan 4.420 nan 0.000 0.222 40 P C -0.033 177.298 177.300 0.052 0.000 1.147 40 P CA 1.250 64.393 63.100 0.072 0.000 0.790 40 P CB 0.066 31.806 31.700 0.067 0.000 0.780 41 D N -2.308 118.119 120.400 0.045 0.000 2.324 41 D HA 0.179 4.819 4.640 0.000 0.000 0.235 41 D C 1.283 177.596 176.300 0.022 0.000 1.095 41 D CA 0.419 54.438 54.000 0.031 0.000 0.871 41 D CB -0.912 39.905 40.800 0.028 0.000 0.906 41 D HN 0.119 nan 8.370 nan 0.000 0.522 42 G N -0.505 108.309 108.800 0.024 0.000 2.159 42 G HA2 -0.286 3.674 3.960 0.000 0.000 0.256 42 G HA3 -0.286 3.674 3.960 0.000 0.000 0.256 42 G C 0.381 175.279 174.900 -0.004 0.000 0.977 42 G CA 0.343 45.447 45.100 0.007 0.000 0.652 42 G HN 0.424 nan 8.290 nan 0.000 0.531 43 T N 0.603 115.163 114.554 0.009 0.000 2.889 43 T HA 0.611 4.961 4.350 0.000 0.000 0.291 43 T C 0.106 174.809 174.700 0.004 0.000 0.995 43 T CA 0.231 62.333 62.100 0.004 0.000 1.092 43 T CB 2.123 70.999 68.868 0.014 0.000 0.954 43 T HN 0.759 nan 8.240 nan 0.000 0.506 44 I N 2.569 123.132 120.570 -0.011 0.000 2.512 44 I HA 0.503 4.673 4.170 0.000 0.000 0.287 44 I C -1.082 175.044 176.117 0.016 0.000 1.069 44 I CA -0.712 60.584 61.300 -0.007 0.000 1.056 44 I CB 1.080 39.034 38.000 -0.077 0.000 1.229 44 I HN 0.497 nan 8.210 nan 0.000 0.429 45 K N 6.245 126.673 120.400 0.047 0.000 2.350 45 K HA 0.512 4.833 4.320 0.000 0.000 0.241 45 K C -1.298 175.357 176.600 0.092 0.000 0.994 45 K CA -1.014 55.301 56.287 0.047 0.000 0.839 45 K CB 2.496 35.007 32.500 0.018 0.000 1.244 45 K HN 0.431 nan 8.250 nan 0.000 0.443 46 L N 2.339 123.550 121.223 -0.020 0.000 2.349 46 L HA 0.199 4.539 4.340 0.000 0.000 0.275 46 L C 0.058 176.825 176.870 -0.172 0.000 1.115 46 L CA 0.365 55.094 54.840 -0.185 0.000 0.820 46 L CB 0.385 42.148 42.059 -0.492 0.000 1.135 46 L HN 0.740 nan 8.230 nan 0.000 0.445 47 L N 4.218 125.325 121.223 -0.192 0.000 2.453 47 L HA 0.333 4.673 4.340 0.000 0.000 0.190 47 L C -0.195 176.646 176.870 -0.048 0.000 1.093 47 L CA 0.097 54.843 54.840 -0.157 0.000 0.834 47 L CB 0.362 42.295 42.059 -0.211 0.000 1.090 47 L HN 0.450 nan 8.230 nan 0.000 0.489 48 I N -0.554 120.015 120.570 -0.001 0.000 2.647 48 I HA 0.281 4.451 4.170 0.000 0.000 0.295 48 I C -1.058 175.124 176.117 0.109 0.000 1.078 48 I CA -0.638 60.701 61.300 0.065 0.000 1.048 48 I CB 1.634 39.694 38.000 0.101 0.000 1.239 48 I HN 0.044 nan 8.210 nan 0.000 0.421 49 Y N 2.746 123.048 120.300 0.004 0.000 2.570 49 Y HA 0.559 5.109 4.550 0.000 0.000 0.345 49 Y C -0.052 175.912 175.900 0.106 0.000 1.014 49 Y CA -2.026 56.065 58.100 -0.015 0.000 1.063 49 Y CB 0.607 39.021 38.460 -0.076 0.000 1.272 49 Y HN 0.563 nan 8.280 nan 0.000 0.477 50 Y N 2.620 122.969 120.300 0.081 0.000 2.980 50 Y HA -0.347 4.203 4.550 0.000 0.000 0.199 50 Y C 1.381 177.259 175.900 -0.037 0.000 1.319 50 Y CA 1.909 60.000 58.100 -0.015 0.000 0.877 50 Y CB -1.140 37.302 38.460 -0.030 0.000 1.259 50 Y HN 1.297 nan 8.280 nan 0.000 0.437 51 T N -0.872 113.600 114.554 -0.137 0.000 12.053 51 T HA -0.423 3.927 4.350 0.000 0.000 0.419 51 T C 1.170 175.887 174.700 0.029 0.000 1.444 51 T CA 3.415 65.484 62.100 -0.051 0.000 2.397 51 T CB -1.617 67.201 68.868 -0.082 0.000 2.865 51 T HN 1.370 nan 8.240 nan 0.000 0.878 52 S N -0.117 115.553 115.700 -0.049 0.000 2.649 52 S HA 0.396 4.866 4.470 0.000 0.000 0.246 52 S C 0.360 174.887 174.600 -0.121 0.000 1.057 52 S CA -0.610 57.561 58.200 -0.050 0.000 1.051 52 S CB 0.388 63.571 63.200 -0.027 0.000 1.018 52 S HN 0.554 nan 8.310 nan 0.000 0.569 53 R N 1.790 122.134 120.500 -0.259 0.000 2.449 53 R HA 0.343 4.683 4.340 0.000 0.000 0.296 53 R C -0.793 175.234 176.300 -0.454 0.000 1.047 53 R CA -0.266 55.543 56.100 -0.484 0.000 1.018 53 R CB -0.406 29.279 30.300 -1.026 0.000 0.962 53 R HN 0.254 nan 8.270 nan 0.000 0.428 54 L N 3.136 124.242 121.223 -0.196 0.000 2.349 54 L HA 0.181 4.521 4.340 0.000 0.000 0.275 54 L C 1.158 178.101 176.870 0.122 0.000 1.115 54 L CA 0.143 54.962 54.840 -0.034 0.000 0.820 54 L CB 0.342 42.399 42.059 -0.003 0.000 1.135 54 L HN 0.428 nan 8.230 nan 0.000 0.445 55 H N 2.383 121.517 119.070 0.107 0.000 2.546 55 H HA 0.450 5.006 4.556 0.000 0.000 0.365 55 H C -0.311 175.053 175.328 0.060 0.000 1.220 55 H CA -0.620 55.532 56.048 0.173 0.000 1.386 55 H CB 1.403 31.226 29.762 0.102 0.000 1.510 55 H HN 0.750 nan 8.280 nan 0.000 0.591 56 A N 1.018 123.435 122.820 -0.673 0.000 2.548 56 A HA 0.299 4.619 4.320 0.000 0.000 0.247 56 A C 1.402 178.860 177.584 -0.210 0.000 1.067 56 A CA 0.766 52.562 52.037 -0.402 0.000 0.757 56 A CB -0.848 17.882 19.000 -0.450 0.000 0.996 56 A HN 1.099 nan 8.150 nan 0.000 0.504 57 G N 0.670 109.412 108.800 -0.097 0.000 2.217 57 G HA2 -0.112 3.848 3.960 0.000 0.000 0.246 57 G HA3 -0.112 3.848 3.960 0.000 0.000 0.246 57 G C 0.545 175.426 174.900 -0.031 0.000 0.990 57 G CA 0.576 45.651 45.100 -0.043 0.000 0.627 57 G HN 2.347 nan 8.290 nan 0.000 0.522 58 V N -0.417 119.469 119.914 -0.047 0.000 2.461 58 V HA 0.720 4.840 4.120 0.000 0.000 0.275 58 V C -1.196 174.891 176.094 -0.012 0.000 1.047 58 V CA -2.183 60.051 62.300 -0.110 0.000 0.955 58 V CB 0.861 32.549 31.823 -0.225 0.000 0.988 58 V HN 0.094 nan 8.190 nan 0.000 0.471 59 P HA 0.091 nan 4.420 nan 0.000 0.267 59 P C 1.073 178.529 177.300 0.259 0.000 1.201 59 P CA 0.582 63.806 63.100 0.207 0.000 0.775 59 P CB 0.565 32.459 31.700 0.323 0.000 0.854 60 S N 2.028 117.819 115.700 0.152 0.000 2.474 60 S HA -0.167 4.303 4.470 0.000 0.000 0.235 60 S C 1.166 175.827 174.600 0.102 0.000 0.997 60 S CA 0.385 58.650 58.200 0.109 0.000 0.949 60 S CB -0.663 62.569 63.200 0.053 0.000 0.766 60 S HN 0.551 nan 8.310 nan 0.000 0.517 61 R N 0.209 120.766 120.500 0.095 0.000 2.526 61 R HA 0.236 4.576 4.340 0.000 0.000 0.223 61 R C -1.012 175.124 176.300 -0.274 0.000 1.250 61 R CA 0.062 56.113 56.100 -0.081 0.000 1.227 61 R CB -0.935 29.279 30.300 -0.144 0.000 1.109 61 R HN 0.391 nan 8.270 nan 0.000 0.499 62 F N 0.644 120.577 119.950 -0.029 0.000 2.513 62 F HA 0.329 4.856 4.527 0.000 0.000 0.358 62 F C -0.037 175.716 175.800 -0.079 0.000 1.118 62 F CA -0.694 57.276 58.000 -0.049 0.000 1.037 62 F CB 1.827 40.811 39.000 -0.026 0.000 1.276 62 F HN -0.052 nan 8.300 nan 0.000 0.446 63 S N 1.411 117.108 115.700 -0.005 0.000 2.693 63 S HA 0.792 5.262 4.470 0.000 0.000 0.276 63 S C 0.314 174.863 174.600 -0.086 0.000 1.192 63 S CA -0.633 57.544 58.200 -0.039 0.000 0.994 63 S CB 1.559 64.720 63.200 -0.065 0.000 1.012 63 S HN 0.780 nan 8.310 nan 0.000 0.550 64 G N 1.525 110.286 108.800 -0.065 0.000 3.582 64 G HA2 0.425 4.385 3.960 0.000 0.000 0.302 64 G HA3 0.425 4.385 3.960 0.000 0.000 0.302 64 G C -0.405 174.512 174.900 0.028 0.000 1.418 64 G CA -0.596 44.467 45.100 -0.062 0.000 0.718 64 G HN 0.677 nan 8.290 nan 0.000 0.479 65 S N 0.235 115.954 115.700 0.033 0.000 2.652 65 S HA 0.951 5.421 4.470 0.000 0.000 0.270 65 S C 0.490 175.174 174.600 0.140 0.000 1.243 65 S CA -0.143 58.090 58.200 0.056 0.000 0.999 65 S CB 2.364 65.570 63.200 0.011 0.000 0.973 65 S HN 2.026 nan 8.310 nan 0.000 0.544 66 G N -0.277 108.566 108.800 0.071 0.000 2.347 66 G HA2 0.474 4.434 3.960 0.000 0.000 0.321 66 G HA3 0.474 4.434 3.960 0.000 0.000 0.321 66 G C -0.859 173.968 174.900 -0.122 0.000 1.412 66 G CA -0.289 44.787 45.100 -0.041 0.000 0.990 66 G HN 2.155 nan 8.290 nan 0.000 0.637 67 S N -1.446 113.963 115.700 -0.484 0.000 2.622 67 S HA 0.784 5.254 4.470 0.000 0.000 0.275 67 S C 1.098 175.476 174.600 -0.371 0.000 1.112 67 S CA 0.707 58.750 58.200 -0.262 0.000 0.837 67 S CB 1.096 64.229 63.200 -0.112 0.000 1.082 67 S HN 2.984 nan 8.310 nan 0.000 0.456 68 G N 1.440 110.153 108.800 -0.145 0.000 5.218 68 G HA2 -0.389 3.572 3.960 0.000 0.000 0.342 68 G HA3 -0.389 3.572 3.960 0.000 0.000 0.342 68 G C 0.924 175.763 174.900 -0.102 0.000 1.391 68 G CA 1.790 46.824 45.100 -0.110 0.000 1.096 68 G HN 2.125 nan 8.290 nan 0.000 0.831 69 T N -0.416 114.002 114.554 -0.226 0.000 3.147 69 T HA 0.328 4.678 4.350 0.000 0.000 0.275 69 T C -0.688 173.883 174.700 -0.215 0.000 0.879 69 T CA 1.092 63.121 62.100 -0.118 0.000 0.863 69 T CB 0.256 69.088 68.868 -0.060 0.000 1.236 69 T HN 0.371 nan 8.240 nan 0.000 0.582 70 D N 1.053 121.187 120.400 -0.443 0.000 2.193 70 D HA 0.601 5.241 4.640 0.000 0.000 0.244 70 D C -1.154 174.778 176.300 -0.612 0.000 1.064 70 D CA 0.101 53.904 54.000 -0.328 0.000 0.845 70 D CB 0.955 41.641 40.800 -0.189 0.000 1.148 70 D HN 0.361 nan 8.370 nan 0.000 0.464 71 Y N -0.138 120.226 120.300 0.107 0.000 2.553 71 Y HA 0.571 5.121 4.550 0.000 0.000 0.347 71 Y C 0.125 176.201 175.900 0.293 0.000 1.019 71 Y CA -0.929 57.289 58.100 0.198 0.000 1.032 71 Y CB 2.353 40.961 38.460 0.247 0.000 1.284 71 Y HN 0.255 nan 8.280 nan 0.000 0.466 72 S N 1.657 117.611 115.700 0.424 0.000 2.627 72 S HA 0.713 5.183 4.470 0.000 0.000 0.283 72 S C -2.372 172.126 174.600 -0.170 0.000 1.127 72 S CA -0.596 57.711 58.200 0.178 0.000 0.863 72 S CB 1.521 64.753 63.200 0.053 0.000 1.121 72 S HN 0.595 nan 8.310 nan 0.000 0.479 73 L N 4.126 125.071 121.223 -0.465 0.000 2.492 73 L HA 0.462 4.802 4.340 0.000 0.000 0.258 73 L C -0.692 175.970 176.870 -0.347 0.000 1.028 73 L CA -0.017 54.399 54.840 -0.706 0.000 0.900 73 L CB 0.621 41.806 42.059 -1.457 0.000 1.191 73 L HN 0.829 nan 8.230 nan 0.000 0.459 74 T N 4.667 119.081 114.554 -0.233 0.000 2.913 74 T HA 0.695 5.045 4.350 0.000 0.000 0.287 74 T C 0.650 175.205 174.700 -0.241 0.000 1.008 74 T CA -0.167 61.818 62.100 -0.192 0.000 1.067 74 T CB 2.085 70.870 68.868 -0.137 0.000 0.996 74 T HN 0.451 nan 8.240 nan 0.000 0.513 75 I N -0.239 120.167 120.570 -0.273 0.000 3.660 75 I HA 0.490 4.661 4.170 0.000 0.000 0.287 75 I C 1.051 177.006 176.117 -0.271 0.000 1.142 75 I CA -0.867 60.191 61.300 -0.404 0.000 1.121 75 I CB 1.701 39.413 38.000 -0.481 0.000 1.373 75 I HN 0.669 nan 8.210 nan 0.000 0.473 76 S N -0.723 114.819 115.700 -0.263 0.000 2.917 76 S HA 0.272 4.742 4.470 0.000 0.000 0.269 76 S C -0.410 174.111 174.600 -0.132 0.000 1.072 76 S CA 0.168 58.270 58.200 -0.164 0.000 0.967 76 S CB 0.120 63.238 63.200 -0.136 0.000 0.906 76 S HN 0.898 nan 8.310 nan 0.000 0.463 77 N N -0.653 117.960 118.700 -0.146 0.000 3.261 77 N HA 0.430 5.171 4.740 0.000 0.000 0.248 77 N C -1.939 173.520 175.510 -0.086 0.000 1.498 77 N CA -0.812 52.181 53.050 -0.095 0.000 0.884 77 N CB 0.506 38.957 38.487 -0.060 0.000 1.428 77 N HN 0.016 nan 8.380 nan 0.000 0.517 78 L N -0.426 120.773 121.223 -0.040 0.000 2.637 78 L HA 0.450 4.791 4.340 0.000 0.000 0.241 78 L C -0.681 176.202 176.870 0.022 0.000 1.398 78 L CA -0.038 54.801 54.840 -0.001 0.000 0.895 78 L CB 0.536 42.596 42.059 0.000 0.000 1.183 78 L HN 0.669 nan 8.230 nan 0.000 0.497 79 E N 1.607 121.823 120.200 0.027 0.000 2.191 79 E HA 0.418 4.768 4.350 0.000 0.000 0.263 79 E C -1.511 175.121 176.600 0.053 0.000 0.881 79 E CA -1.476 54.944 56.400 0.033 0.000 0.757 79 E CB 1.942 31.653 29.700 0.018 0.000 1.147 79 E HN 0.143 nan 8.360 nan 0.000 0.414 80 P HA -0.120 nan 4.420 nan 0.000 0.214 80 P C -0.393 176.938 177.300 0.050 0.000 1.162 80 P CA 1.247 64.374 63.100 0.046 0.000 0.879 80 P CB 0.256 31.984 31.700 0.046 0.000 0.786 81 E N -0.481 119.761 120.200 0.070 0.000 2.481 81 E HA 0.143 4.493 4.350 0.000 0.000 0.301 81 E C -1.597 175.074 176.600 0.119 0.000 0.948 81 E CA -0.424 56.022 56.400 0.077 0.000 0.804 81 E CB 0.353 30.090 29.700 0.063 0.000 1.265 81 E HN -0.121 nan 8.360 nan 0.000 0.406 82 D N 3.786 124.272 120.400 0.144 0.000 2.643 82 D HA 0.221 4.861 4.640 0.000 0.000 0.244 82 D C 0.586 177.029 176.300 0.239 0.000 1.257 82 D CA -0.188 53.957 54.000 0.242 0.000 0.831 82 D CB 0.122 41.119 40.800 0.328 0.000 1.043 82 D HN 0.536 nan 8.370 nan 0.000 0.488 83 I N -0.884 119.781 120.570 0.158 0.000 2.471 83 I HA 0.521 4.691 4.170 0.000 0.000 0.294 83 I C -0.007 176.220 176.117 0.183 0.000 1.123 83 I CA -0.167 61.213 61.300 0.134 0.000 1.336 83 I CB 0.185 38.236 38.000 0.084 0.000 1.430 83 I HN -0.153 nan 8.210 nan 0.000 0.533 84 A N 4.043 127.015 122.820 0.255 0.000 2.567 84 A HA 0.607 4.927 4.320 0.000 0.000 0.291 84 A C -0.370 177.445 177.584 0.385 0.000 1.048 84 A CA -0.737 51.474 52.037 0.291 0.000 0.661 84 A CB 0.989 20.163 19.000 0.290 0.000 1.288 84 A HN 0.576 nan 8.150 nan 0.000 0.424 85 T N 1.795 116.541 114.554 0.321 0.000 2.780 85 T HA 0.517 4.867 4.350 0.000 0.000 0.294 85 T C -1.061 173.886 174.700 0.411 0.000 0.949 85 T CA 0.580 62.838 62.100 0.264 0.000 1.074 85 T CB -0.198 68.748 68.868 0.131 0.000 0.910 85 T HN 0.313 nan 8.240 nan 0.000 0.501 86 Y N 2.714 123.034 120.300 0.033 0.000 2.326 86 Y HA 0.541 5.091 4.550 0.000 0.000 0.337 86 Y C -0.122 175.827 175.900 0.082 0.000 1.023 86 Y CA -1.709 56.515 58.100 0.207 0.000 1.143 86 Y CB 0.387 39.023 38.460 0.293 0.000 1.183 86 Y HN 0.524 nan 8.280 nan 0.000 0.485 87 F N 1.786 121.978 119.950 0.404 0.000 2.557 87 F HA 0.707 5.234 4.527 0.000 0.000 0.336 87 F C -0.070 175.847 175.800 0.196 0.000 1.058 87 F CA -1.021 57.166 58.000 0.311 0.000 0.988 87 F CB 1.566 40.756 39.000 0.318 0.000 1.275 87 F HN 0.520 nan 8.300 nan 0.000 0.488 88 c N 0.859 119.582 118.600 0.205 0.000 2.686 88 c HA 0.847 5.417 4.570 0.000 0.000 0.318 88 c C -1.116 172.891 174.090 -0.139 0.000 1.160 88 c CA -0.684 55.468 56.329 -0.295 0.000 1.396 88 c CB 0.826 42.714 42.510 -1.037 0.000 1.924 88 c HN 0.971 nan 8.230 nan 0.000 0.471 89 Q N 2.578 122.217 119.800 -0.269 0.000 2.528 89 Q HA 0.806 5.147 4.340 0.000 0.000 0.289 89 Q C -0.883 174.936 176.000 -0.302 0.000 1.091 89 Q CA -0.466 55.074 55.803 -0.439 0.000 0.797 89 Q CB 1.717 29.901 28.738 -0.924 0.000 1.466 89 Q HN 0.972 nan 8.270 nan 0.000 0.436 90 H N -0.839 118.033 119.070 -0.330 0.000 2.797 90 H HA 0.477 5.033 4.556 0.000 0.000 0.362 90 H C -0.717 174.417 175.328 -0.323 0.000 1.183 90 H CA -0.690 55.179 56.048 -0.299 0.000 1.197 90 H CB 1.708 31.333 29.762 -0.229 0.000 1.835 90 H HN 1.081 nan 8.280 nan 0.000 0.567 91 H N 2.034 120.871 119.070 -0.388 0.000 3.503 91 H HA 0.065 4.621 4.556 0.000 0.000 0.258 91 H C 0.886 176.191 175.328 -0.038 0.000 1.201 91 H CA -0.019 55.648 56.048 -0.634 0.000 1.024 91 H CB -0.351 28.694 29.762 -1.195 0.000 2.932 91 H HN 0.500 nan 8.280 nan 0.000 0.702 92 I N -0.831 119.764 120.570 0.041 0.000 2.493 92 I HA 0.131 4.301 4.170 0.000 0.000 0.254 92 I C -0.210 175.938 176.117 0.052 0.000 1.160 92 I CA 1.050 62.308 61.300 -0.070 0.000 1.445 92 I CB -0.396 37.435 38.000 -0.282 0.000 1.086 92 I HN -0.044 nan 8.210 nan 0.000 0.433 93 K N 0.084 120.551 120.400 0.113 0.000 2.607 93 K HA 0.428 4.748 4.320 0.000 0.000 0.287 93 K C -1.439 175.250 176.600 0.149 0.000 0.996 93 K CA -0.621 55.757 56.287 0.151 0.000 0.876 93 K CB 1.581 34.180 32.500 0.165 0.000 1.496 93 K HN -0.063 nan 8.250 nan 0.000 0.415 94 F N 2.549 122.645 119.950 0.243 0.000 2.375 94 F HA 0.370 4.897 4.527 0.000 0.000 0.333 94 F C -1.012 174.855 175.800 0.111 0.000 1.104 94 F CA -1.070 57.003 58.000 0.122 0.000 1.149 94 F CB 0.329 39.298 39.000 -0.051 0.000 1.190 94 F HN 0.243 nan 8.300 nan 0.000 0.533 95 P HA 0.122 nan 4.420 nan 0.000 0.279 95 P C -1.162 176.255 177.300 0.195 0.000 1.252 95 P CA -0.507 62.707 63.100 0.190 0.000 0.811 95 P CB 0.807 32.589 31.700 0.136 0.000 1.035 96 W N 0.188 121.419 121.300 -0.115 0.000 2.237 96 W HA 0.412 5.072 4.660 0.000 0.000 0.335 96 W C 0.165 176.548 176.519 -0.227 0.000 1.230 96 W CA -0.101 56.965 57.345 -0.465 0.000 1.253 96 W CB -0.046 29.150 29.460 -0.439 0.000 1.129 96 W HN 0.182 nan 8.180 nan 0.000 0.590 97 T N 2.351 116.849 114.554 -0.094 0.000 2.912 97 T HA 0.555 4.905 4.350 0.000 0.000 0.299 97 T C -0.990 173.690 174.700 -0.033 0.000 1.052 97 T CA -0.520 61.672 62.100 0.153 0.000 0.996 97 T CB 1.276 70.345 68.868 0.336 0.000 1.070 97 T HN -0.013 nan 8.240 nan 0.000 0.465 98 F N 0.429 120.462 119.950 0.138 0.000 2.509 98 F HA 0.704 5.231 4.527 0.000 0.000 0.334 98 F C 1.349 177.249 175.800 0.168 0.000 1.060 98 F CA -0.636 57.449 58.000 0.142 0.000 0.997 98 F CB 0.952 40.019 39.000 0.111 0.000 1.271 98 F HN 0.712 nan 8.300 nan 0.000 0.488 99 G N -0.256 108.784 108.800 0.400 0.000 2.535 99 G HA2 0.418 4.378 3.960 0.000 0.000 0.282 99 G HA3 0.418 4.378 3.960 0.000 0.000 0.282 99 G C 0.568 175.634 174.900 0.277 0.000 1.350 99 G CA -0.127 45.120 45.100 0.244 0.000 1.039 99 G HN 0.818 nan 8.290 nan 0.000 0.509 100 A N -1.737 121.164 122.820 0.135 0.000 2.016 100 A HA 0.532 4.852 4.320 0.000 0.000 0.217 100 A C 1.440 179.010 177.584 -0.023 0.000 1.162 100 A CA 1.627 53.723 52.037 0.098 0.000 0.662 100 A CB -0.786 18.249 19.000 0.059 0.000 0.812 100 A HN 2.523 nan 8.150 nan 0.000 0.450 101 G N -2.888 105.774 108.800 -0.229 0.000 2.617 101 G HA2 0.241 4.201 3.960 0.000 0.000 0.686 101 G HA3 0.241 4.201 3.960 0.000 0.000 0.686 101 G C -0.557 174.187 174.900 -0.260 0.000 1.214 101 G CA -0.355 44.360 45.100 -0.643 0.000 0.796 101 G HN 0.740 nan 8.290 nan 0.000 0.654 102 T N 1.329 115.756 114.554 -0.213 0.000 3.176 102 T HA 0.426 4.777 4.350 0.000 0.000 0.337 102 T C 0.061 174.741 174.700 -0.034 0.000 0.957 102 T CA -0.624 61.440 62.100 -0.060 0.000 1.092 102 T CB 1.280 70.158 68.868 0.016 0.000 1.018 102 T HN 0.777 nan 8.240 nan 0.000 0.473 103 K N 2.197 122.582 120.400 -0.026 0.000 2.382 103 K HA 0.367 4.687 4.320 0.000 0.000 0.275 103 K C -0.409 176.178 176.600 -0.023 0.000 1.009 103 K CA -0.380 55.912 56.287 0.008 0.000 0.970 103 K CB 0.267 32.777 32.500 0.016 0.000 0.934 103 K HN 0.305 nan 8.250 nan 0.000 0.479 104 L N 4.313 125.527 121.223 -0.015 0.000 2.679 104 L HA 0.269 4.610 4.340 0.000 0.000 0.238 104 L C -0.771 176.091 176.870 -0.014 0.000 1.330 104 L CA 0.132 54.935 54.840 -0.061 0.000 0.935 104 L CB 0.472 42.433 42.059 -0.163 0.000 1.243 104 L HN 0.734 nan 8.230 nan 0.000 0.484 105 E N 1.638 121.836 120.200 -0.004 0.000 2.373 105 E HA 0.349 4.699 4.350 0.000 0.000 0.263 105 E C -0.253 176.345 176.600 -0.002 0.000 1.073 105 E CA -0.339 56.065 56.400 0.007 0.000 0.894 105 E CB 1.474 31.180 29.700 0.010 0.000 1.008 105 E HN 0.411 nan 8.360 nan 0.000 0.420 106 I N -0.271 120.301 120.570 0.005 0.000 2.330 106 I HA 0.557 4.727 4.170 0.000 0.000 0.289 106 I C -0.306 175.811 176.117 0.001 0.000 1.001 106 I CA -0.518 60.782 61.300 -0.000 0.000 1.193 106 I CB 0.863 38.866 38.000 0.005 0.000 1.345 106 I HN 0.366 nan 8.210 nan 0.000 0.461 107 K N 0.000 120.398 120.400 -0.004 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 107 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543