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 1qvg_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 Q N 1.506 121.297 119.800 -0.015 0.000 2.214 2 Q HA 0.784 5.124 4.340 0.000 0.000 0.251 2 Q C -1.425 174.552 176.000 -0.037 0.000 0.936 2 Q CA -0.356 55.425 55.803 -0.036 0.000 0.894 2 Q CB 2.454 31.188 28.738 -0.006 0.000 1.252 2 Q HN 0.855 nan 8.270 nan 0.000 0.448 3 M N 2.969 122.527 119.600 -0.070 0.000 2.277 3 M HA 0.350 4.830 4.480 0.000 0.000 0.282 3 M C -2.663 173.723 176.300 0.144 0.000 1.074 3 M CA -1.788 53.509 55.300 -0.005 0.000 0.954 3 M CB 2.702 35.247 32.600 -0.092 0.000 1.672 3 M HN 0.199 nan 8.290 nan 0.000 0.471 4 P HA 0.052 nan 4.420 nan 0.000 0.268 4 P C -0.561 177.000 177.300 0.435 0.000 1.204 4 P CA 0.136 63.408 63.100 0.288 0.000 0.768 4 P CB 0.885 32.752 31.700 0.278 0.000 0.842 5 R N 3.679 124.387 120.500 0.347 0.000 2.148 5 R HA -0.011 4.329 4.340 0.000 0.000 0.227 5 R C 0.633 177.037 176.300 0.173 0.000 1.103 5 R CA 1.408 57.664 56.100 0.260 0.000 0.983 5 R CB 0.118 30.487 30.300 0.116 0.000 0.874 5 R HN 0.481 nan 8.270 nan 0.000 0.451 6 R N -1.118 119.504 120.500 0.204 0.000 2.771 6 R HA 0.443 4.783 4.340 0.000 0.000 0.274 6 R C -1.467 174.981 176.300 0.247 0.000 0.987 6 R CA -0.653 55.508 56.100 0.102 0.000 0.908 6 R CB 2.045 32.377 30.300 0.054 0.000 1.213 6 R HN 0.091 nan 8.270 nan 0.000 0.468 7 F N -1.807 118.240 119.950 0.162 0.000 2.765 7 F HA 0.349 4.876 4.527 0.000 0.000 0.313 7 F C -1.715 174.199 175.800 0.189 0.000 1.136 7 F CA -1.377 56.717 58.000 0.157 0.000 0.952 7 F CB 0.677 39.768 39.000 0.152 0.000 1.268 7 F HN 0.241 nan 8.300 nan 0.000 0.441 8 N N 1.346 120.291 118.700 0.409 0.000 2.525 8 N HA 0.557 5.297 4.740 0.000 0.000 0.271 8 N C -0.430 175.350 175.510 0.451 0.000 1.194 8 N CA 0.421 53.676 53.050 0.342 0.000 0.964 8 N CB 1.624 40.293 38.487 0.304 0.000 1.126 8 N HN 0.910 nan 8.380 nan 0.000 0.452 9 T N 0.093 114.792 114.554 0.242 0.000 2.800 9 T HA 0.072 4.422 4.350 0.000 0.000 0.327 9 T C -1.616 172.831 174.700 -0.421 0.000 1.838 9 T CA -0.702 61.383 62.100 -0.025 0.000 1.024 9 T CB -0.128 68.859 68.868 0.198 0.000 1.755 9 T HN 0.321 nan 8.240 nan 0.000 0.507 10 Y N 1.927 121.711 120.300 -0.859 0.000 2.610 10 Y HA 0.435 4.985 4.550 0.000 0.000 0.332 10 Y C 0.485 176.157 175.900 -0.380 0.000 1.201 10 Y CA -0.083 57.639 58.100 -0.630 0.000 1.465 10 Y CB 0.297 38.510 38.460 -0.411 0.000 1.283 10 Y HN 0.741 nan 8.280 nan 0.000 0.563 11 C N 10.526 129.425 119.300 -0.668 0.000 2.271 11 C HA 0.424 4.884 4.460 0.000 0.000 0.323 11 C C -1.157 173.288 174.990 -0.908 0.000 1.245 11 C CA -2.283 56.452 59.018 -0.473 0.000 1.548 11 C CB 0.278 27.958 27.740 -0.101 0.000 2.214 11 C HN 0.826 nan 8.230 nan 0.000 0.477 12 P HA -0.151 nan 4.420 nan 0.000 0.222 12 P C 0.904 177.922 177.300 -0.471 0.000 1.147 12 P CA 1.628 64.365 63.100 -0.605 0.000 0.790 12 P CB 0.037 31.440 31.700 -0.495 0.000 0.780 13 H N -0.900 118.051 119.070 -0.197 0.000 2.320 13 H HA 0.056 4.612 4.556 0.000 0.000 0.309 13 H C 2.397 177.647 175.328 -0.129 0.000 1.057 13 H CA 0.744 56.725 56.048 -0.112 0.000 1.374 13 H CB -1.149 28.572 29.762 -0.069 0.000 1.421 13 H HN 0.149 nan 8.280 nan 0.000 0.532 14 C N 0.856 120.131 119.300 -0.040 0.000 2.411 14 C HA -0.109 4.351 4.460 0.000 0.000 0.279 14 C C 1.389 176.310 174.990 -0.114 0.000 1.288 14 C CA 0.920 59.893 59.018 -0.075 0.000 1.764 14 C CB -1.002 26.682 27.740 -0.094 0.000 1.974 14 C HN 0.715 nan 8.230 nan 0.000 0.498 15 N N 1.224 119.761 118.700 -0.271 0.000 2.815 15 N HA -0.163 4.577 4.740 0.000 0.000 0.248 15 N C -0.470 175.011 175.510 -0.047 0.000 1.110 15 N CA 1.508 54.429 53.050 -0.214 0.000 0.699 15 N CB -1.154 37.334 38.487 0.001 0.000 1.040 15 N HN 0.909 nan 8.380 nan 0.000 0.555 16 E N -1.463 118.630 120.200 -0.177 0.000 2.388 16 E HA 0.208 4.558 4.350 0.000 0.000 0.282 16 E C -1.307 175.362 176.600 0.114 0.000 1.026 16 E CA -0.819 55.657 56.400 0.126 0.000 0.820 16 E CB 0.383 30.142 29.700 0.098 0.000 1.226 16 E HN 0.161 nan 8.360 nan 0.000 0.432 17 H N 1.064 120.229 119.070 0.160 0.000 3.001 17 H HA 0.239 4.795 4.556 0.000 0.000 0.334 17 H C -0.393 174.999 175.328 0.107 0.000 1.034 17 H CA 1.108 57.255 56.048 0.165 0.000 1.420 17 H CB 0.734 30.599 29.762 0.170 0.000 1.405 17 H HN 0.395 nan 8.280 nan 0.000 0.593 18 Q N 0.851 120.760 119.800 0.183 0.000 2.630 18 Q HA 0.147 4.487 4.340 0.000 0.000 0.295 18 Q C -0.961 175.107 176.000 0.113 0.000 0.944 18 Q CA -0.933 54.926 55.803 0.093 0.000 0.766 18 Q CB 2.305 31.020 28.738 -0.038 0.000 1.471 18 Q HN 0.690 nan 8.270 nan 0.000 0.416 19 E N 1.230 121.447 120.200 0.029 0.000 2.299 19 E HA 0.087 4.437 4.350 0.000 0.000 0.272 19 E C -1.149 175.399 176.600 -0.085 0.000 1.043 19 E CA 0.198 56.609 56.400 0.019 0.000 0.895 19 E CB 0.441 30.145 29.700 0.006 0.000 1.011 19 E HN 0.382 nan 8.360 nan 0.000 0.432 20 H N 2.351 121.295 119.070 -0.211 0.000 2.616 20 H HA 0.302 4.858 4.556 0.000 0.000 0.353 20 H C -0.573 174.591 175.328 -0.273 0.000 1.170 20 H CA -0.685 55.236 56.048 -0.211 0.000 1.212 20 H CB 1.419 31.068 29.762 -0.189 0.000 1.653 20 H HN 0.455 nan 8.280 nan 0.000 0.537 21 E N 1.907 122.077 120.200 -0.050 0.000 2.176 21 E HA 0.362 4.713 4.350 0.000 0.000 0.267 21 E C -1.233 175.294 176.600 -0.123 0.000 0.893 21 E CA -0.775 55.570 56.400 -0.092 0.000 0.761 21 E CB 1.433 31.082 29.700 -0.085 0.000 1.133 21 E HN 0.312 nan 8.360 nan 0.000 0.409 22 V N 4.193 124.029 119.914 -0.129 0.000 2.439 22 V HA 0.365 4.485 4.120 0.000 0.000 0.282 22 V C 0.097 175.992 176.094 -0.330 0.000 1.039 22 V CA -0.325 61.856 62.300 -0.198 0.000 0.913 22 V CB 1.327 33.196 31.823 0.077 0.000 0.983 22 V HN 0.701 nan 8.190 nan 0.000 0.460 23 E N 3.492 123.507 120.200 -0.308 0.000 2.340 23 E HA 0.437 4.787 4.350 0.000 0.000 0.273 23 E C -1.171 175.334 176.600 -0.158 0.000 0.891 23 E CA -0.961 55.246 56.400 -0.321 0.000 0.757 23 E CB 2.071 31.633 29.700 -0.231 0.000 1.231 23 E HN 0.589 nan 8.360 nan 0.000 0.439 24 K N 2.049 122.394 120.400 -0.092 0.000 2.312 24 K HA 0.197 4.517 4.320 0.000 0.000 0.287 24 K C -0.499 176.080 176.600 -0.034 0.000 1.062 24 K CA -0.475 55.814 56.287 0.004 0.000 0.934 24 K CB 1.269 33.810 32.500 0.068 0.000 1.027 24 K HN 0.287 nan 8.250 nan 0.000 0.478 25 V N 5.173 125.069 119.914 -0.031 0.000 2.452 25 V HA -0.084 4.036 4.120 0.000 0.000 0.286 25 V C 0.782 176.864 176.094 -0.020 0.000 0.995 25 V CA 0.476 62.760 62.300 -0.027 0.000 1.116 25 V CB -0.652 31.161 31.823 -0.017 0.000 0.954 25 V HN 0.634 nan 8.190 nan 0.000 0.473 26 R N 3.417 123.903 120.500 -0.023 0.000 2.438 26 R HA 0.266 4.606 4.340 0.000 0.000 0.287 26 R C 0.402 176.695 176.300 -0.011 0.000 1.077 26 R CA -0.296 55.794 56.100 -0.018 0.000 1.034 26 R CB 0.605 30.892 30.300 -0.022 0.000 0.993 26 R HN 0.681 nan 8.270 nan 0.000 0.459 27 S N 1.544 117.240 115.700 -0.007 0.000 2.498 27 S HA 0.088 4.558 4.470 0.000 0.000 0.281 27 S C 0.633 175.232 174.600 -0.002 0.000 1.265 27 S CA -0.492 57.707 58.200 -0.003 0.000 1.071 27 S CB 1.023 64.222 63.200 -0.001 0.000 0.894 27 S HN 0.722 nan 8.310 nan 0.000 0.491 28 G N 2.429 111.230 108.800 0.001 0.000 2.667 28 G HA2 0.330 4.290 3.960 0.000 0.000 0.250 28 G HA3 0.330 4.290 3.960 0.000 0.000 0.250 28 G C -0.104 174.798 174.900 0.003 0.000 1.212 28 G CA -0.544 44.557 45.100 0.002 0.000 0.874 28 G HN 0.631 nan 8.290 nan 0.000 0.561 29 R N -0.480 120.022 120.500 0.003 0.000 2.598 29 R HA 0.297 4.637 4.340 0.000 0.000 0.279 29 R C 0.026 176.330 176.300 0.006 0.000 0.984 29 R CA -0.511 55.591 56.100 0.003 0.000 0.999 29 R CB 0.990 31.290 30.300 0.000 0.000 1.114 29 R HN 0.629 nan 8.270 nan 0.000 0.493 30 Q N 0.081 119.885 119.800 0.006 0.000 2.260 30 Q HA 0.118 4.458 4.340 0.000 0.000 0.242 30 Q C 0.843 176.846 176.000 0.005 0.000 0.932 30 Q CA -0.139 55.669 55.803 0.008 0.000 0.891 30 Q CB 1.823 30.566 28.738 0.009 0.000 1.222 30 Q HN 0.796 nan 8.270 nan 0.000 0.453 31 T N -2.524 112.034 114.554 0.007 0.000 2.976 31 T HA 0.117 4.467 4.350 0.000 0.000 0.257 31 T C 1.225 175.924 174.700 -0.002 0.000 1.051 31 T CA 0.543 62.646 62.100 0.004 0.000 1.141 31 T CB -0.083 68.791 68.868 0.009 0.000 0.881 31 T HN 0.966 nan 8.240 nan 0.000 0.461 32 G N 1.383 110.181 108.800 -0.003 0.000 2.160 32 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 32 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 32 G C 0.400 175.288 174.900 -0.020 0.000 1.022 32 G CA 0.457 45.547 45.100 -0.017 0.000 0.741 32 G HN 0.566 nan 8.290 nan 0.000 0.508 33 M N -1.590 118.008 119.600 -0.004 0.000 2.327 33 M HA 0.266 4.746 4.480 0.000 0.000 0.365 33 M C 0.932 177.248 176.300 0.027 0.000 0.992 33 M CA -0.303 54.998 55.300 0.002 0.000 0.985 33 M CB 0.662 33.267 32.600 0.008 0.000 1.673 33 M HN 0.028 nan 8.290 nan 0.000 0.586 34 K N 0.146 120.569 120.400 0.039 0.000 2.132 34 K HA -0.020 4.300 4.320 0.000 0.000 0.240 34 K C 0.426 177.098 176.600 0.120 0.000 1.036 34 K CA 0.089 56.432 56.287 0.094 0.000 0.888 34 K CB 0.296 32.858 32.500 0.103 0.000 1.071 34 K HN 0.187 nan 8.250 nan 0.000 0.502 35 W N 1.459 122.767 121.300 0.014 0.000 2.335 35 W HA -0.219 4.441 4.660 0.000 0.000 0.311 35 W C 1.511 178.046 176.519 0.026 0.000 1.213 35 W CA 1.282 58.638 57.345 0.018 0.000 1.274 35 W CB -0.334 29.142 29.460 0.025 0.000 1.148 35 W HN 0.568 nan 8.180 nan 0.000 0.498 36 I N 1.616 122.169 120.570 -0.028 0.000 2.335 36 I HA -0.317 3.853 4.170 0.000 0.000 0.251 36 I C 1.875 177.807 176.117 -0.308 0.000 1.129 36 I CA 2.134 63.256 61.300 -0.297 0.000 1.402 36 I CB -0.707 37.335 38.000 0.070 0.000 1.069 36 I HN 0.046 nan 8.210 nan 0.000 0.424 37 D N 0.069 120.358 120.400 -0.185 0.000 2.144 37 D HA -0.143 4.497 4.640 0.000 0.000 0.200 37 D C 2.239 178.382 176.300 -0.262 0.000 0.978 37 D CA 0.969 54.858 54.000 -0.186 0.000 0.833 37 D CB -0.217 40.526 40.800 -0.096 0.000 0.961 37 D HN 0.455 nan 8.370 nan 0.000 0.470 38 R N 0.739 121.073 120.500 -0.277 0.000 2.073 38 R HA -0.069 4.271 4.340 0.000 0.000 0.229 38 R C 2.381 178.461 176.300 -0.366 0.000 1.120 38 R CA 0.661 56.603 56.100 -0.263 0.000 0.967 38 R CB -0.305 29.883 30.300 -0.187 0.000 0.862 38 R HN 0.222 nan 8.270 nan 0.000 0.436 39 Q N 1.133 120.588 119.800 -0.575 0.000 2.084 39 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 39 Q C 2.233 177.897 176.000 -0.559 0.000 0.978 39 Q CA 1.477 56.955 55.803 -0.542 0.000 0.844 39 Q CB 0.049 28.331 28.738 -0.761 0.000 0.898 39 Q HN 0.211 nan 8.270 nan 0.000 0.426 40 R N 0.300 120.315 120.500 -0.809 0.000 2.070 40 R HA -0.177 4.163 4.340 0.000 0.000 0.233 40 R C 2.035 177.945 176.300 -0.650 0.000 1.137 40 R CA 1.933 57.285 56.100 -1.247 0.000 0.945 40 R CB -0.078 29.625 30.300 -0.995 0.000 0.845 40 R HN 0.314 nan 8.270 nan 0.000 0.430 41 E N -0.154 119.799 120.200 -0.412 0.000 2.033 41 E HA -0.260 4.090 4.350 0.000 0.000 0.199 41 E C 2.239 178.711 176.600 -0.213 0.000 1.011 41 E CA 1.365 57.611 56.400 -0.257 0.000 0.815 41 E CB -0.143 29.446 29.700 -0.186 0.000 0.755 41 E HN 0.264 nan 8.360 nan 0.000 0.451 42 R N 0.470 120.848 120.500 -0.204 0.000 2.097 42 R HA -0.168 4.172 4.340 0.000 0.000 0.236 42 R C 1.908 178.144 176.300 -0.106 0.000 1.135 42 R CA 1.773 57.793 56.100 -0.134 0.000 0.934 42 R CB -0.162 30.065 30.300 -0.121 0.000 0.846 42 R HN 0.119 nan 8.270 nan 0.000 0.431 43 N N 0.092 118.715 118.700 -0.128 0.000 2.457 43 N HA -0.021 4.719 4.740 0.000 0.000 0.180 43 N C -0.124 175.373 175.510 -0.022 0.000 1.050 43 N CA 0.466 53.495 53.050 -0.034 0.000 0.906 43 N CB 0.176 38.711 38.487 0.081 0.000 0.968 43 N HN 0.013 nan 8.380 nan 0.000 0.445 44 S N -0.269 115.366 115.700 -0.107 0.000 2.528 44 S HA 0.587 5.057 4.470 0.000 0.000 0.277 44 S C 0.761 175.341 174.600 -0.033 0.000 1.297 44 S CA -0.395 57.772 58.200 -0.056 0.000 1.052 44 S CB 1.464 64.592 63.200 -0.118 0.000 0.917 44 S HN 0.400 nan 8.310 nan 0.000 0.492 45 G N 1.465 110.263 108.800 -0.003 0.000 2.976 45 G HA2 0.540 4.500 3.960 0.000 0.000 0.276 45 G HA3 0.540 4.500 3.960 0.000 0.000 0.276 45 G C -0.822 174.079 174.900 0.002 0.000 1.207 45 G CA -0.945 44.152 45.100 -0.005 0.000 0.803 45 G HN 0.629 nan 8.290 nan 0.000 0.572 46 I N 2.004 122.575 120.570 0.002 0.000 2.683 46 I HA 0.356 4.526 4.170 0.000 0.000 0.286 46 I C 1.236 177.358 176.117 0.009 0.000 1.175 46 I CA 1.610 62.912 61.300 0.004 0.000 1.429 46 I CB -0.060 37.942 38.000 0.003 0.000 1.371 46 I HN 1.175 nan 8.210 nan 0.000 0.569 47 G N 5.204 114.010 108.800 0.009 0.000 2.760 47 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 47 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 47 G C -0.262 174.649 174.900 0.019 0.000 1.359 47 G CA -0.456 44.651 45.100 0.012 0.000 0.861 47 G HN 0.897 nan 8.290 nan 0.000 0.541 48 N N 0.732 119.444 118.700 0.020 0.000 2.294 48 N HA 0.156 4.896 4.740 0.000 0.000 0.263 48 N C 0.705 176.239 175.510 0.041 0.000 1.281 48 N CA 0.945 54.011 53.050 0.026 0.000 0.846 48 N CB 0.366 38.863 38.487 0.018 0.000 1.061 48 N HN 0.437 nan 8.380 nan 0.000 0.478 49 D N 3.207 123.645 120.400 0.063 0.000 2.370 49 D HA 0.171 4.811 4.640 0.000 0.000 0.230 49 D C 1.368 177.745 176.300 0.129 0.000 1.143 49 D CA 0.655 54.724 54.000 0.114 0.000 0.834 49 D CB -0.500 40.392 40.800 0.154 0.000 0.944 49 D HN 0.769 nan 8.370 nan 0.000 0.504 50 G N 2.983 111.811 108.800 0.047 0.000 2.556 50 G HA2 -0.438 3.522 3.960 0.000 0.000 0.283 50 G HA3 -0.438 3.522 3.960 0.000 0.000 0.283 50 G C 1.157 176.004 174.900 -0.088 0.000 1.177 50 G CA 0.560 45.650 45.100 -0.017 0.000 0.978 50 G HN 0.363 nan 8.290 nan 0.000 0.554 51 K N -0.016 120.233 120.400 -0.252 0.000 2.113 51 K HA -0.024 4.296 4.320 0.000 0.000 0.208 51 K C 2.268 178.661 176.600 -0.344 0.000 1.047 51 K CA 2.434 58.496 56.287 -0.376 0.000 0.928 51 K CB -0.426 31.711 32.500 -0.604 0.000 0.716 51 K HN 0.462 nan 8.250 nan 0.000 0.446 52 F N 1.796 121.734 119.950 -0.020 0.000 2.722 52 F HA 0.014 4.541 4.527 0.000 0.000 0.298 52 F C 1.599 177.387 175.800 -0.020 0.000 1.175 52 F CA 0.284 58.268 58.000 -0.026 0.000 1.462 52 F CB 0.190 39.165 39.000 -0.040 0.000 1.111 52 F HN 0.021 nan 8.300 nan 0.000 0.592 53 S N -1.307 114.447 115.700 0.089 0.000 2.523 53 S HA 0.082 4.552 4.470 0.000 0.000 0.217 53 S C 0.754 175.368 174.600 0.023 0.000 0.996 53 S CA -0.403 57.831 58.200 0.058 0.000 0.921 53 S CB 0.101 63.328 63.200 0.044 0.000 0.829 53 S HN 0.146 nan 8.310 nan 0.000 0.495 54 K N 1.711 122.111 120.400 0.001 0.000 2.402 54 K HA 0.116 4.436 4.320 0.000 0.000 0.265 54 K C -0.328 176.273 176.600 0.002 0.000 0.978 54 K CA 0.148 56.428 56.287 -0.010 0.000 0.913 54 K CB 0.322 32.803 32.500 -0.032 0.000 0.954 54 K HN -0.019 nan 8.250 nan 0.000 0.511 55 V N 3.292 123.204 119.914 -0.002 0.000 2.498 55 V HA 0.119 4.239 4.120 0.000 0.000 0.279 55 V C -1.824 174.271 176.094 0.001 0.000 1.048 55 V CA -1.655 60.646 62.300 0.001 0.000 0.967 55 V CB 0.561 32.384 31.823 -0.000 0.000 0.988 55 V HN 0.717 nan 8.190 nan 0.000 0.473 56 P HA 0.179 nan 4.420 nan 0.000 0.265 56 P C 0.480 177.781 177.300 0.002 0.000 1.187 56 P CA 0.355 63.458 63.100 0.005 0.000 0.766 56 P CB 0.365 32.069 31.700 0.007 0.000 0.820 57 G N 0.936 109.737 108.800 0.002 0.000 2.653 57 G HA2 0.477 4.437 3.960 0.000 0.000 0.265 57 G HA3 0.477 4.437 3.960 0.000 0.000 0.265 57 G C 0.381 175.281 174.900 0.002 0.000 1.237 57 G CA -0.155 44.946 45.100 0.001 0.000 0.946 57 G HN 0.629 nan 8.290 nan 0.000 0.522 58 G N -1.715 107.086 108.800 0.001 0.000 2.641 58 G HA2 0.546 4.506 3.960 0.000 0.000 0.239 58 G HA3 0.546 4.506 3.960 0.000 0.000 0.239 58 G C -1.056 173.844 174.900 0.001 0.000 1.402 58 G CA -0.433 44.667 45.100 0.001 0.000 1.046 58 G HN 0.484 nan 8.290 nan 0.000 0.565 59 D N -0.888 119.513 120.400 0.000 0.000 2.756 59 D HA 0.383 5.023 4.640 0.000 0.000 0.226 59 D C -0.760 175.539 176.300 -0.001 0.000 1.186 59 D CA -0.574 53.425 54.000 -0.001 0.000 0.845 59 D CB 2.726 43.525 40.800 -0.002 0.000 1.610 59 D HN 0.080 nan 8.370 nan 0.000 0.465 60 K N 1.713 122.112 120.400 -0.002 0.000 2.185 60 K HA 0.280 4.600 4.320 0.000 0.000 0.271 60 K C -1.369 175.229 176.600 -0.002 0.000 1.013 60 K CA -1.383 54.903 56.287 -0.001 0.000 0.943 60 K CB 0.706 33.205 32.500 -0.001 0.000 0.998 60 K HN 0.082 nan 8.250 nan 0.000 0.468 61 P HA -0.067 nan 4.420 nan 0.000 0.223 61 P C -0.674 176.624 177.300 -0.003 0.000 1.144 61 P CA 0.855 63.955 63.100 -0.001 0.000 0.783 61 P CB 0.412 32.114 31.700 0.002 0.000 0.771 62 T N -0.246 114.305 114.554 -0.005 0.000 3.012 62 T HA 0.283 4.633 4.350 0.000 0.000 0.330 62 T C -0.660 174.029 174.700 -0.018 0.000 1.321 62 T CA -0.863 61.230 62.100 -0.011 0.000 1.067 62 T CB 2.392 71.258 68.868 -0.003 0.000 1.235 62 T HN -0.175 nan 8.240 nan 0.000 0.479 63 K N 1.752 122.131 120.400 -0.034 0.000 2.139 63 K HA 0.560 4.880 4.320 0.000 0.000 0.243 63 K C -0.002 176.550 176.600 -0.079 0.000 0.983 63 K CA -0.849 55.410 56.287 -0.047 0.000 0.890 63 K CB 1.785 34.255 32.500 -0.050 0.000 1.090 63 K HN 0.441 nan 8.250 nan 0.000 0.445 64 K N 0.668 121.017 120.400 -0.085 0.000 2.107 64 K HA 0.150 4.470 4.320 0.000 0.000 0.251 64 K C -0.033 176.425 176.600 -0.237 0.000 1.012 64 K CA -0.174 56.031 56.287 -0.138 0.000 0.920 64 K CB 0.557 33.013 32.500 -0.073 0.000 1.033 64 K HN 0.364 nan 8.250 nan 0.000 0.478 65 T N 1.724 116.016 114.554 -0.438 0.000 2.853 65 T HA -0.030 4.320 4.350 0.000 0.000 0.298 65 T C -0.432 174.100 174.700 -0.280 0.000 0.978 65 T CA 0.350 62.120 62.100 -0.549 0.000 1.152 65 T CB 0.048 68.182 68.868 -1.225 0.000 0.914 65 T HN 0.381 nan 8.240 nan 0.000 0.539 66 D N 4.968 125.260 120.400 -0.179 0.000 2.458 66 D HA 0.397 5.037 4.640 0.000 0.000 0.258 66 D C -0.495 175.772 176.300 -0.056 0.000 1.134 66 D CA -0.357 53.594 54.000 -0.082 0.000 0.915 66 D CB -0.121 40.644 40.800 -0.059 0.000 1.028 66 D HN 0.366 nan 8.370 nan 0.000 0.508 67 L N 1.285 122.487 121.223 -0.035 0.000 2.279 67 L HA 0.619 4.959 4.340 0.000 0.000 0.262 67 L C 0.316 177.133 176.870 -0.089 0.000 1.019 67 L CA -1.116 53.677 54.840 -0.079 0.000 0.823 67 L CB 1.940 43.901 42.059 -0.162 0.000 1.358 67 L HN -0.092 nan 8.230 nan 0.000 0.432 68 K N 0.502 120.767 120.400 -0.224 0.000 2.397 68 K HA 0.478 4.798 4.320 0.000 0.000 0.253 68 K C -1.855 174.528 176.600 -0.362 0.000 0.932 68 K CA -0.647 55.547 56.287 -0.155 0.000 0.795 68 K CB 2.055 34.505 32.500 -0.083 0.000 1.159 68 K HN 0.290 nan 8.250 nan 0.000 0.424 69 Y N 2.068 122.300 120.300 -0.113 0.000 2.491 69 Y HA 0.284 4.834 4.550 0.000 0.000 0.334 69 Y C 0.127 176.114 175.900 0.146 0.000 0.969 69 Y CA -0.715 57.358 58.100 -0.045 0.000 1.241 69 Y CB 0.874 39.157 38.460 -0.296 0.000 1.105 69 Y HN 0.191 nan 8.280 nan 0.000 0.503 70 R N 1.990 122.571 120.500 0.135 0.000 2.202 70 R HA 0.282 4.622 4.340 0.000 0.000 0.334 70 R C -0.504 175.807 176.300 0.018 0.000 1.036 70 R CA -0.520 55.635 56.100 0.092 0.000 0.878 70 R CB 0.871 31.166 30.300 -0.007 0.000 1.067 70 R HN 0.700 nan 8.270 nan 0.000 0.457 71 C N 3.462 122.718 119.300 -0.073 0.000 2.651 71 C HA 0.133 4.593 4.460 0.000 0.000 0.410 71 C C 2.045 176.889 174.990 -0.243 0.000 1.372 71 C CA -0.212 58.544 59.018 -0.435 0.000 1.707 71 C CB -0.512 27.015 27.740 -0.355 0.000 2.501 71 C HN 1.019 nan 8.230 nan 0.000 0.598 72 G N 3.158 111.810 108.800 -0.247 0.000 2.498 72 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 72 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 72 G C 1.436 176.273 174.900 -0.105 0.000 1.119 72 G CA 1.081 46.099 45.100 -0.135 0.000 0.766 72 G HN 0.910 nan 8.290 nan 0.000 0.552 73 E N -0.791 119.337 120.200 -0.121 0.000 2.256 73 E HA -0.036 4.314 4.350 0.000 0.000 0.198 73 E C 2.337 178.894 176.600 -0.071 0.000 0.908 73 E CA 0.706 57.058 56.400 -0.081 0.000 0.915 73 E CB 0.045 29.704 29.700 -0.069 0.000 0.890 73 E HN 0.409 nan 8.360 nan 0.000 0.484 74 C N -0.927 118.324 119.300 -0.082 0.000 2.673 74 C HA 0.557 5.017 4.460 0.000 0.000 0.264 74 C C 1.830 176.782 174.990 -0.063 0.000 1.304 74 C CA 0.356 59.336 59.018 -0.063 0.000 1.727 74 C CB -0.467 27.242 27.740 -0.052 0.000 1.932 74 C HN 0.594 nan 8.230 nan 0.000 0.563 75 G N 1.024 109.783 108.800 -0.068 0.000 2.220 75 G HA2 -0.277 3.683 3.960 0.000 0.000 0.269 75 G HA3 -0.277 3.683 3.960 0.000 0.000 0.269 75 G C 0.022 174.899 174.900 -0.038 0.000 0.977 75 G CA 0.606 45.673 45.100 -0.055 0.000 0.634 75 G HN 0.729 nan 8.290 nan 0.000 0.539 76 K N 1.111 121.488 120.400 -0.039 0.000 2.297 76 K HA 0.628 4.949 4.320 0.000 0.000 0.286 76 K C 0.698 177.379 176.600 0.135 0.000 1.053 76 K CA 0.214 56.474 56.287 -0.045 0.000 0.940 76 K CB 1.357 33.698 32.500 -0.264 0.000 1.019 76 K HN 0.444 nan 8.250 nan 0.000 0.475 77 A N 3.064 125.976 122.820 0.154 0.000 2.252 77 A HA 0.422 4.742 4.320 0.000 0.000 0.305 77 A C -0.546 177.300 177.584 0.436 0.000 1.097 77 A CA -0.427 51.772 52.037 0.270 0.000 0.849 77 A CB 0.474 19.558 19.000 0.140 0.000 1.142 77 A HN 0.952 nan 8.150 nan 0.000 0.499 78 H N -1.029 118.207 119.070 0.277 0.000 3.046 78 H HA 0.581 5.137 4.556 0.000 0.000 0.363 78 H C -2.138 173.333 175.328 0.239 0.000 1.203 78 H CA -0.930 55.247 56.048 0.214 0.000 1.169 78 H CB 0.337 30.140 29.762 0.069 0.000 1.851 78 H HN 0.495 nan 8.280 nan 0.000 0.546 79 L N 2.248 123.514 121.223 0.071 0.000 2.343 79 L HA 0.632 4.972 4.340 0.000 0.000 0.275 79 L C 0.524 177.411 176.870 0.028 0.000 1.056 79 L CA -0.772 54.102 54.840 0.058 0.000 0.804 79 L CB 1.400 43.514 42.059 0.091 0.000 1.203 79 L HN 0.511 nan 8.230 nan 0.000 0.440 80 R N 0.427 120.958 120.500 0.052 0.000 2.888 80 R HA 0.379 4.719 4.340 0.000 0.000 0.266 80 R C -0.889 175.477 176.300 0.109 0.000 1.020 80 R CA -1.036 55.081 56.100 0.029 0.000 0.963 80 R CB 1.889 32.115 30.300 -0.123 0.000 1.197 80 R HN 0.536 nan 8.270 nan 0.000 0.481 81 E N 0.174 120.440 120.200 0.110 0.000 2.437 81 E HA 0.066 4.416 4.350 0.000 0.000 0.263 81 E C -0.054 176.669 176.600 0.204 0.000 1.030 81 E CA 0.208 56.687 56.400 0.131 0.000 0.934 81 E CB 0.860 30.634 29.700 0.124 0.000 0.943 81 E HN 0.635 nan 8.360 nan 0.000 0.444 82 G N 2.014 110.898 108.800 0.140 0.000 2.552 82 G HA2 0.510 4.470 3.960 0.000 0.000 0.318 82 G HA3 0.510 4.470 3.960 0.000 0.000 0.318 82 G C -1.549 173.466 174.900 0.191 0.000 1.240 82 G CA -0.691 44.443 45.100 0.056 0.000 1.002 82 G HN 0.638 nan 8.290 nan 0.000 0.493 83 W N -0.688 120.628 121.300 0.027 0.000 3.274 83 W HA 0.658 5.318 4.660 0.000 0.000 0.327 83 W C -0.273 176.250 176.519 0.006 0.000 1.172 83 W CA -1.635 55.718 57.345 0.013 0.000 1.217 83 W CB 0.916 30.380 29.460 0.007 0.000 1.376 83 W HN 0.523 nan 8.180 nan 0.000 0.507 84 R N 2.510 123.075 120.500 0.109 0.000 2.523 84 R HA 0.365 4.705 4.340 0.000 0.000 0.281 84 R C -0.302 176.032 176.300 0.058 0.000 0.969 84 R CA 1.139 57.260 56.100 0.035 0.000 1.093 84 R CB 0.229 30.570 30.300 0.068 0.000 0.917 84 R HN 0.698 nan 8.270 nan 0.000 0.408 85 A N 1.821 124.615 122.820 -0.043 0.000 2.513 85 A HA 0.365 4.685 4.320 0.000 0.000 0.285 85 A C 0.764 178.326 177.584 -0.038 0.000 1.047 85 A CA -0.308 51.720 52.037 -0.015 0.000 0.864 85 A CB 1.380 20.329 19.000 -0.085 0.000 1.373 85 A HN 0.779 nan 8.150 nan 0.000 0.403 86 G N 0.981 109.778 108.800 -0.006 0.000 2.475 86 G HA2 0.021 3.981 3.960 0.000 0.000 0.220 86 G HA3 0.021 3.981 3.960 0.000 0.000 0.220 86 G C 0.788 175.673 174.900 -0.025 0.000 1.125 86 G CA 1.468 46.561 45.100 -0.013 0.000 0.755 86 G HN 0.886 nan 8.290 nan 0.000 0.565 87 R N -1.722 118.760 120.500 -0.030 0.000 2.629 87 R HA 0.533 4.873 4.340 0.000 0.000 0.266 87 R C -2.410 173.849 176.300 -0.067 0.000 1.051 87 R CA -0.842 55.233 56.100 -0.042 0.000 0.895 87 R CB 1.306 31.591 30.300 -0.024 0.000 1.246 87 R HN 0.080 nan 8.270 nan 0.000 0.459 88 L N 2.558 123.716 121.223 -0.108 0.000 2.404 88 L HA 0.493 4.833 4.340 0.000 0.000 0.272 88 L C -1.383 175.330 176.870 -0.261 0.000 0.980 88 L CA -0.035 54.682 54.840 -0.204 0.000 0.836 88 L CB 1.963 43.848 42.059 -0.289 0.000 1.238 88 L HN 0.655 nan 8.230 nan 0.000 0.408 89 E N 4.332 124.376 120.200 -0.260 0.000 2.210 89 E HA 0.443 4.793 4.350 0.000 0.000 0.266 89 E C -1.359 175.098 176.600 -0.238 0.000 0.883 89 E CA -0.568 55.731 56.400 -0.168 0.000 0.761 89 E CB 1.740 31.418 29.700 -0.036 0.000 1.156 89 E HN 0.338 nan 8.360 nan 0.000 0.412 90 F N 1.315 121.287 119.950 0.037 0.000 2.371 90 F HA 0.208 4.735 4.527 0.000 0.000 0.329 90 F C 0.803 176.632 175.800 0.047 0.000 1.107 90 F CA -0.517 57.513 58.000 0.050 0.000 1.137 90 F CB 0.824 39.848 39.000 0.041 0.000 1.214 90 F HN 0.195 nan 8.300 nan 0.000 0.536 91 Q N 2.730 122.672 119.800 0.237 0.000 2.368 91 Q HA 0.337 4.677 4.340 0.000 0.000 0.256 91 Q C -0.594 175.496 176.000 0.150 0.000 0.980 91 Q CA -0.505 55.389 55.803 0.151 0.000 0.887 91 Q CB 1.360 30.165 28.738 0.112 0.000 1.221 91 Q HN 0.681 nan 8.270 nan 0.000 0.458 92 E N 0.000 120.269 120.200 0.115 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.450 56.400 0.083 0.000 0.976 92 E CB 0.000 29.745 29.700 0.075 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440