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 3ofq_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.046 0.000 1.302 2 Y N 0.531 120.859 120.300 0.047 0.000 2.285 2 Y HA 0.418 4.968 4.550 -0.000 0.000 0.356 2 Y C 1.286 177.234 175.900 0.081 0.000 1.267 2 Y CA 0.993 59.130 58.100 0.062 0.000 1.574 2 Y CB 0.503 38.995 38.460 0.054 0.000 1.378 2 Y HN 0.554 nan 8.280 nan 0.000 0.679 3 A N -0.645 122.361 122.820 0.310 0.000 2.822 3 A HA 0.335 4.655 4.320 -0.000 0.000 0.208 3 A C -0.807 176.977 177.584 0.333 0.000 1.653 3 A CA -0.190 51.999 52.037 0.253 0.000 1.521 3 A CB -1.125 17.988 19.000 0.188 0.000 1.031 3 A HN 0.792 nan 8.150 nan 0.000 0.756 4 V N -0.085 119.982 119.914 0.255 0.000 2.681 4 V HA 0.505 4.625 4.120 -0.000 0.000 0.306 4 V C -0.135 176.129 176.094 0.283 0.000 1.077 4 V CA 1.036 63.447 62.300 0.185 0.000 1.224 4 V CB -0.760 31.105 31.823 0.071 0.000 0.879 4 V HN 1.394 nan 8.190 nan 0.000 0.494 5 F N 1.016 120.997 119.950 0.053 0.000 2.711 5 F HA 0.746 5.273 4.527 -0.000 0.000 0.313 5 F C -0.754 175.065 175.800 0.032 0.000 1.141 5 F CA -1.600 56.419 58.000 0.031 0.000 0.941 5 F CB 1.747 40.659 39.000 -0.147 0.000 1.349 5 F HN 0.601 nan 8.300 nan 0.000 0.464 6 Q N 1.899 121.824 119.800 0.208 0.000 2.274 6 Q HA 0.593 4.933 4.340 -0.000 0.000 0.256 6 Q C -0.301 175.771 176.000 0.120 0.000 0.927 6 Q CA 0.190 56.070 55.803 0.129 0.000 0.939 6 Q CB 1.665 30.570 28.738 0.278 0.000 1.201 6 Q HN 0.913 nan 8.270 nan 0.000 0.426 7 S N 2.322 118.042 115.700 0.033 0.000 4.311 7 S HA 0.540 5.010 4.470 -0.000 0.000 0.200 7 S C 1.296 175.989 174.600 0.155 0.000 1.007 7 S CA -0.082 58.177 58.200 0.097 0.000 1.754 7 S CB -0.720 62.481 63.200 0.001 0.000 0.728 7 S HN 0.653 nan 8.310 nan 0.000 0.760 8 G N 0.894 109.780 108.800 0.142 0.000 2.666 8 G HA2 0.313 4.273 3.960 -0.000 0.000 0.215 8 G HA3 0.313 4.273 3.960 -0.000 0.000 0.215 8 G C 0.862 175.828 174.900 0.110 0.000 1.294 8 G CA 0.758 45.937 45.100 0.132 0.000 0.811 8 G HN 1.344 nan 8.290 nan 0.000 0.594 9 G N -0.834 108.021 108.800 0.091 0.000 5.084 9 G HA2 0.567 4.527 3.960 -0.000 0.000 0.241 9 G HA3 0.567 4.527 3.960 -0.000 0.000 0.241 9 G C -0.507 174.412 174.900 0.032 0.000 0.918 9 G CA -0.274 44.865 45.100 0.064 0.000 0.754 9 G HN 0.533 nan 8.290 nan 0.000 0.478 10 K N -0.530 119.882 120.400 0.020 0.000 2.617 10 K HA 0.527 4.847 4.320 -0.000 0.000 0.293 10 K C -0.630 175.894 176.600 -0.126 0.000 1.034 10 K CA -0.813 55.436 56.287 -0.063 0.000 0.884 10 K CB 0.821 33.258 32.500 -0.105 0.000 1.541 10 K HN 0.132 nan 8.250 nan 0.000 0.409 11 Q N 0.255 119.902 119.800 -0.255 0.000 2.194 11 Q HA 0.597 4.937 4.340 -0.000 0.000 0.245 11 Q C -0.943 174.682 176.000 -0.624 0.000 0.993 11 Q CA -1.013 54.596 55.803 -0.323 0.000 0.930 11 Q CB 1.456 30.073 28.738 -0.201 0.000 1.238 11 Q HN 0.527 nan 8.270 nan 0.000 0.486 12 H N -0.308 118.428 119.070 -0.557 0.000 2.947 12 H HA 0.279 4.835 4.556 -0.000 0.000 0.354 12 H C -1.242 173.964 175.328 -0.202 0.000 1.085 12 H CA -0.680 55.114 56.048 -0.424 0.000 1.253 12 H CB 1.606 31.013 29.762 -0.592 0.000 1.757 12 H HN 0.206 nan 8.280 nan 0.000 0.523 13 R N 3.308 123.836 120.500 0.047 0.000 2.230 13 R HA 0.467 4.807 4.340 -0.000 0.000 0.337 13 R C -1.484 174.927 176.300 0.184 0.000 1.063 13 R CA -0.412 55.775 56.100 0.144 0.000 0.935 13 R CB 0.313 30.697 30.300 0.140 0.000 1.121 13 R HN 0.434 nan 8.270 nan 0.000 0.486 14 V N 2.862 122.912 119.914 0.227 0.000 2.760 14 V HA 0.341 4.461 4.120 -0.000 0.000 0.309 14 V C -0.283 175.890 176.094 0.132 0.000 1.077 14 V CA -0.397 62.014 62.300 0.185 0.000 0.910 14 V CB 2.428 34.398 31.823 0.246 0.000 1.008 14 V HN 0.865 nan 8.190 nan 0.000 0.424 15 S N 3.722 119.456 115.700 0.058 0.000 2.666 15 S HA 0.524 4.994 4.470 -0.000 0.000 0.279 15 S C -0.256 174.357 174.600 0.022 0.000 1.149 15 S CA -0.388 57.819 58.200 0.011 0.000 1.020 15 S CB 1.031 64.205 63.200 -0.044 0.000 1.127 15 S HN 0.903 nan 8.310 nan 0.000 0.537 16 E N -0.165 120.037 120.200 0.003 0.000 2.194 16 E HA 0.537 4.887 4.350 -0.000 0.000 0.284 16 E C 0.630 177.232 176.600 0.003 0.000 1.035 16 E CA -0.248 56.155 56.400 0.004 0.000 0.836 16 E CB 0.667 30.366 29.700 -0.001 0.000 1.070 16 E HN 0.938 nan 8.360 nan 0.000 0.401 17 G N 3.147 111.951 108.800 0.007 0.000 2.316 17 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.203 17 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.203 17 G C 0.043 174.950 174.900 0.012 0.000 0.999 17 G CA 0.053 45.157 45.100 0.006 0.000 0.649 17 G HN 0.700 nan 8.290 nan 0.000 0.489 18 Q N 1.027 120.838 119.800 0.020 0.000 2.221 18 Q HA 0.749 5.089 4.340 -0.000 0.000 0.242 18 Q C -0.339 175.682 176.000 0.035 0.000 0.940 18 Q CA -0.281 55.539 55.803 0.028 0.000 0.896 18 Q CB 1.406 30.164 28.738 0.033 0.000 1.226 18 Q HN 0.116 nan 8.270 nan 0.000 0.463 19 T N 0.611 115.187 114.554 0.037 0.000 2.881 19 T HA 0.598 4.948 4.350 -0.000 0.000 0.278 19 T C -0.637 174.094 174.700 0.052 0.000 0.982 19 T CA -0.584 61.537 62.100 0.035 0.000 0.989 19 T CB 1.330 70.214 68.868 0.026 0.000 1.058 19 T HN 0.458 nan 8.240 nan 0.000 0.529 20 V N 1.269 121.208 119.914 0.040 0.000 3.000 20 V HA 0.432 4.552 4.120 -0.000 0.000 0.300 20 V C -0.714 175.391 176.094 0.018 0.000 1.251 20 V CA -1.201 61.123 62.300 0.041 0.000 0.972 20 V CB 2.392 34.222 31.823 0.011 0.000 1.065 20 V HN 0.896 nan 8.190 nan 0.000 0.431 21 R N 5.231 125.788 120.500 0.096 0.000 2.221 21 R HA 0.804 5.144 4.340 -0.000 0.000 0.327 21 R C -1.253 175.115 176.300 0.113 0.000 1.033 21 R CA -0.372 55.856 56.100 0.214 0.000 0.887 21 R CB 0.857 31.444 30.300 0.477 0.000 1.057 21 R HN 0.655 nan 8.270 nan 0.000 0.455 22 L N -0.530 120.734 121.223 0.070 0.000 2.388 22 L HA 0.576 4.916 4.340 -0.000 0.000 0.264 22 L C -0.409 176.542 176.870 0.135 0.000 0.998 22 L CA -1.520 53.360 54.840 0.067 0.000 0.817 22 L CB 1.994 44.036 42.059 -0.028 0.000 1.338 22 L HN 0.467 nan 8.230 nan 0.000 0.414 23 E N 1.420 121.720 120.200 0.166 0.000 2.492 23 E HA -0.101 4.249 4.350 -0.000 0.000 0.266 23 E C -0.316 176.362 176.600 0.130 0.000 1.047 23 E CA 0.192 56.701 56.400 0.181 0.000 0.968 23 E CB 0.477 30.272 29.700 0.158 0.000 0.960 23 E HN 0.536 nan 8.360 nan 0.000 0.452 24 K N 2.756 123.250 120.400 0.157 0.000 2.441 24 K HA -0.108 4.212 4.320 -0.000 0.000 0.273 24 K C -0.169 176.467 176.600 0.059 0.000 1.090 24 K CA 0.048 56.394 56.287 0.099 0.000 1.158 24 K CB 0.167 32.750 32.500 0.138 0.000 0.847 24 K HN 0.247 nan 8.250 nan 0.000 0.483 25 L N 3.324 124.554 121.223 0.012 0.000 2.439 25 L HA 0.148 4.488 4.340 -0.000 0.000 0.259 25 L C 0.404 177.351 176.870 0.128 0.000 1.129 25 L CA 0.113 54.990 54.840 0.063 0.000 0.803 25 L CB 1.226 43.307 42.059 0.037 0.000 1.161 25 L HN 0.715 nan 8.230 nan 0.000 0.462 26 D N 1.999 122.445 120.400 0.076 0.000 3.057 26 D HA 0.256 4.896 4.640 -0.000 0.000 0.246 26 D C 0.476 176.801 176.300 0.041 0.000 1.238 26 D CA 0.075 54.103 54.000 0.048 0.000 0.949 26 D CB 0.691 41.496 40.800 0.010 0.000 1.086 26 D HN 0.159 nan 8.370 nan 0.000 0.487 27 I N -0.093 120.540 120.570 0.104 0.000 4.162 27 I HA 0.726 4.896 4.170 -0.000 0.000 0.236 27 I C -0.109 175.975 176.117 -0.055 0.000 1.052 27 I CA -1.352 59.975 61.300 0.046 0.000 1.457 27 I CB 0.451 38.502 38.000 0.085 0.000 1.329 27 I HN -0.046 nan 8.210 nan 0.000 0.422 28 A N -0.420 122.360 122.820 -0.068 0.000 2.547 28 A HA 0.571 4.891 4.320 -0.000 0.000 0.298 28 A C 0.069 177.602 177.584 -0.084 0.000 1.062 28 A CA 0.376 52.316 52.037 -0.161 0.000 0.748 28 A CB 0.686 19.619 19.000 -0.112 0.000 1.288 28 A HN 0.808 nan 8.150 nan 0.000 0.396 29 T N 1.176 115.666 114.554 -0.106 0.000 13.727 29 T HA -0.299 4.051 4.350 -0.000 0.000 0.419 29 T C 1.207 175.918 174.700 0.019 0.000 1.441 29 T CA 2.649 64.733 62.100 -0.028 0.000 2.346 29 T CB -1.372 67.479 68.868 -0.030 0.000 2.783 29 T HN 2.408 nan 8.240 nan 0.000 0.468 30 G N 1.726 110.529 108.800 0.004 0.000 4.729 30 G HA2 0.560 4.520 3.960 -0.000 0.000 0.258 30 G HA3 0.560 4.520 3.960 -0.000 0.000 0.258 30 G C -0.308 174.588 174.900 -0.007 0.000 1.188 30 G CA 0.382 45.486 45.100 0.006 0.000 0.866 30 G HN 0.717 nan 8.290 nan 0.000 0.562 31 E N 0.394 120.588 120.200 -0.009 0.000 4.337 31 E HA 0.565 4.915 4.350 -0.000 0.000 0.516 31 E C -0.321 176.259 176.600 -0.034 0.000 0.822 31 E CA -0.074 56.312 56.400 -0.023 0.000 3.237 31 E CB 0.919 30.603 29.700 -0.028 0.000 2.124 31 E HN 0.109 nan 8.360 nan 0.000 0.580 32 T N 0.668 115.191 114.554 -0.052 0.000 2.928 32 T HA 0.423 4.773 4.350 -0.000 0.000 0.296 32 T C -1.489 173.141 174.700 -0.117 0.000 1.000 32 T CA -0.648 61.407 62.100 -0.075 0.000 0.989 32 T CB 1.199 70.026 68.868 -0.068 0.000 1.005 32 T HN 0.352 nan 8.240 nan 0.000 0.442 33 V N 1.441 121.254 119.914 -0.168 0.000 2.638 33 V HA 0.795 4.915 4.120 -0.000 0.000 0.306 33 V C -0.836 175.009 176.094 -0.416 0.000 1.052 33 V CA -0.891 61.229 62.300 -0.300 0.000 0.885 33 V CB 1.978 33.589 31.823 -0.353 0.000 0.999 33 V HN 0.846 nan 8.190 nan 0.000 0.424 34 E N 3.925 123.848 120.200 -0.460 0.000 2.212 34 E HA 0.584 4.934 4.350 -0.000 0.000 0.268 34 E C -1.691 174.558 176.600 -0.586 0.000 0.902 34 E CA -0.568 55.587 56.400 -0.408 0.000 0.779 34 E CB 2.615 32.187 29.700 -0.214 0.000 1.172 34 E HN 0.726 nan 8.360 nan 0.000 0.409 35 F N 1.412 121.239 119.950 -0.205 0.000 2.344 35 F HA 0.290 4.817 4.527 -0.000 0.000 0.344 35 F C 1.099 176.777 175.800 -0.204 0.000 1.140 35 F CA -0.486 57.381 58.000 -0.221 0.000 1.256 35 F CB 0.741 39.546 39.000 -0.325 0.000 1.573 35 F HN 0.650 nan 8.300 nan 0.000 0.547 36 A N 0.995 123.768 122.820 -0.079 0.000 2.178 36 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 36 A C 0.770 178.275 177.584 -0.132 0.000 1.157 36 A CA 0.778 52.766 52.037 -0.082 0.000 0.689 36 A CB -0.788 18.164 19.000 -0.080 0.000 0.787 36 A HN 0.631 nan 8.150 nan 0.000 0.465 37 E N -0.125 119.899 120.200 -0.294 0.000 2.103 37 E HA 0.504 4.854 4.350 -0.000 0.000 0.254 37 E C -0.742 175.521 176.600 -0.561 0.000 0.940 37 E CA -0.514 55.388 56.400 -0.829 0.000 0.771 37 E CB 1.043 29.688 29.700 -1.758 0.000 1.153 37 E HN 0.077 nan 8.360 nan 0.000 0.428 38 V N 4.468 124.407 119.914 0.043 0.000 2.604 38 V HA 0.416 4.536 4.120 -0.000 0.000 0.305 38 V C -0.398 175.960 176.094 0.440 0.000 1.043 38 V CA -1.015 61.464 62.300 0.297 0.000 0.888 38 V CB 1.328 33.261 31.823 0.184 0.000 0.995 38 V HN 0.805 nan 8.190 nan 0.000 0.429 39 L N 4.327 125.786 121.223 0.392 0.000 3.034 39 L HA 0.735 5.075 4.340 -0.000 0.000 0.245 39 L C -0.193 176.746 176.870 0.115 0.000 1.295 39 L CA -0.004 54.967 54.840 0.219 0.000 1.068 39 L CB 0.050 42.172 42.059 0.106 0.000 1.426 39 L HN 0.747 nan 8.230 nan 0.000 0.531 40 M N 1.543 121.220 119.600 0.129 0.000 2.781 40 M HA 0.318 4.798 4.480 -0.000 0.000 0.242 40 M C -2.536 173.836 176.300 0.120 0.000 0.828 40 M CA -0.268 55.082 55.300 0.083 0.000 0.850 40 M CB 1.491 34.103 32.600 0.020 0.000 1.708 40 M HN 0.080 nan 8.290 nan 0.000 0.597 41 I N 1.977 122.614 120.570 0.111 0.000 2.894 41 I HA 0.699 4.869 4.170 -0.000 0.000 0.302 41 I C 0.300 176.511 176.117 0.157 0.000 1.188 41 I CA -0.239 61.148 61.300 0.145 0.000 1.014 41 I CB 1.384 39.450 38.000 0.110 0.000 1.242 41 I HN 0.935 nan 8.210 nan 0.000 0.430 42 A N 4.545 127.493 122.820 0.213 0.000 2.453 42 A HA 0.235 4.555 4.320 -0.000 0.000 0.225 42 A C 1.242 178.899 177.584 0.122 0.000 2.127 42 A CA 1.184 53.358 52.037 0.229 0.000 0.864 42 A CB -0.484 18.756 19.000 0.401 0.000 1.440 42 A HN 0.949 nan 8.150 nan 0.000 0.566 43 N N -0.821 117.930 118.700 0.085 0.000 2.741 43 N HA -0.311 4.429 4.740 -0.000 0.000 0.171 43 N C 1.379 176.918 175.510 0.048 0.000 0.354 43 N CA 2.640 55.719 53.050 0.049 0.000 1.736 43 N CB -1.810 36.702 38.487 0.042 0.000 1.330 43 N HN 0.994 nan 8.380 nan 0.000 0.399 44 G N 0.606 109.433 108.800 0.046 0.000 2.641 44 G HA2 0.129 4.089 3.960 -0.000 0.000 0.207 44 G HA3 0.129 4.089 3.960 -0.000 0.000 0.207 44 G C 0.312 175.239 174.900 0.045 0.000 1.137 44 G CA 0.842 45.966 45.100 0.039 0.000 0.824 44 G HN 0.764 nan 8.290 nan 0.000 0.547 45 E N 0.457 120.686 120.200 0.049 0.000 2.321 45 E HA 0.185 4.535 4.350 -0.000 0.000 0.278 45 E C -1.316 175.315 176.600 0.052 0.000 0.902 45 E CA -0.546 55.882 56.400 0.046 0.000 0.758 45 E CB 2.047 31.766 29.700 0.032 0.000 1.213 45 E HN 0.189 nan 8.360 nan 0.000 0.426 46 E N 2.197 122.425 120.200 0.047 0.000 2.529 46 E HA 0.041 4.391 4.350 -0.000 0.000 0.259 46 E C -0.367 176.252 176.600 0.031 0.000 0.966 46 E CA 0.092 56.515 56.400 0.038 0.000 0.937 46 E CB 0.602 30.302 29.700 -0.000 0.000 0.923 46 E HN 0.168 nan 8.360 nan 0.000 0.468 47 V N 6.034 125.972 119.914 0.041 0.000 2.112 47 V HA 0.069 4.189 4.120 -0.000 0.000 0.271 47 V C -0.433 175.680 176.094 0.031 0.000 1.465 47 V CA -0.742 61.581 62.300 0.038 0.000 1.419 47 V CB -0.464 31.389 31.823 0.051 0.000 1.409 47 V HN 0.561 nan 8.190 nan 0.000 0.495 48 K N 2.385 122.793 120.400 0.013 0.000 2.561 48 K HA 0.059 4.379 4.320 -0.000 0.000 0.280 48 K C 0.122 176.728 176.600 0.009 0.000 0.975 48 K CA 0.240 56.527 56.287 0.000 0.000 1.024 48 K CB -0.095 32.398 32.500 -0.011 0.000 0.883 48 K HN 0.722 nan 8.250 nan 0.000 0.496 49 I N -0.797 119.775 120.570 0.004 0.000 2.224 49 I HA 0.263 4.433 4.170 -0.000 0.000 0.293 49 I C 1.176 177.280 176.117 -0.023 0.000 1.155 49 I CA -0.407 60.896 61.300 0.004 0.000 1.297 49 I CB 0.374 38.377 38.000 0.005 0.000 1.487 49 I HN 0.660 nan 8.210 nan 0.000 0.564 50 G N 5.048 113.841 108.800 -0.011 0.000 2.507 50 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.221 50 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.221 50 G C 0.766 175.647 174.900 -0.032 0.000 1.119 50 G CA 1.297 46.386 45.100 -0.019 0.000 0.751 50 G HN 0.639 nan 8.290 nan 0.000 0.574 51 V N -3.999 115.896 119.914 -0.031 0.000 3.177 51 V HA 0.622 4.742 4.120 -0.000 0.000 0.319 51 V C -2.687 173.331 176.094 -0.127 0.000 1.125 51 V CA -3.171 59.098 62.300 -0.052 0.000 1.029 51 V CB 1.556 33.374 31.823 -0.009 0.000 1.119 51 V HN -0.170 nan 8.190 nan 0.000 0.452 52 P HA 0.318 nan 4.420 nan 0.000 0.257 52 P C -1.164 175.794 177.300 -0.569 0.000 1.227 52 P CA 0.548 63.303 63.100 -0.576 0.000 0.981 52 P CB -0.958 30.465 31.700 -0.462 0.000 1.044 53 F N -0.681 119.293 119.950 0.040 0.000 2.149 53 F HA -0.203 4.324 4.527 -0.000 0.000 0.497 53 F C 0.436 176.261 175.800 0.040 0.000 1.282 53 F CA -0.585 57.446 58.000 0.051 0.000 1.585 53 F CB -1.392 37.647 39.000 0.065 0.000 2.847 53 F HN 0.116 nan 8.300 nan 0.000 0.683 54 V N 4.959 125.001 119.914 0.212 0.000 2.614 54 V HA 0.227 4.347 4.120 -0.000 0.000 0.291 54 V C 1.224 177.392 176.094 0.123 0.000 1.049 54 V CA 0.309 62.686 62.300 0.127 0.000 1.038 54 V CB 1.030 32.911 31.823 0.097 0.000 0.980 54 V HN 0.935 nan 8.190 nan 0.000 0.481 55 D N 5.230 125.685 120.400 0.090 0.000 2.495 55 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 55 D C 1.242 177.582 176.300 0.066 0.000 1.041 55 D CA 2.013 56.057 54.000 0.074 0.000 0.890 55 D CB -1.180 39.651 40.800 0.052 0.000 1.089 55 D HN 0.760 nan 8.370 nan 0.000 0.471 56 G N -0.473 108.359 108.800 0.053 0.000 2.467 56 G HA2 0.359 4.319 3.960 -0.000 0.000 0.243 56 G HA3 0.359 4.319 3.960 -0.000 0.000 0.243 56 G C 0.676 175.605 174.900 0.048 0.000 1.521 56 G CA 0.911 46.036 45.100 0.042 0.000 1.055 56 G HN 1.103 nan 8.290 nan 0.000 0.553 57 G N -2.883 105.941 108.800 0.040 0.000 2.978 57 G HA2 0.318 4.278 3.960 -0.000 0.000 0.686 57 G HA3 0.318 4.278 3.960 -0.000 0.000 0.686 57 G C -0.482 174.437 174.900 0.031 0.000 1.288 57 G CA 0.228 45.355 45.100 0.044 0.000 1.026 57 G HN 1.921 nan 8.290 nan 0.000 0.587 58 V N 4.539 124.464 119.914 0.019 0.000 2.775 58 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 58 V C 0.069 176.158 176.094 -0.008 0.000 1.226 58 V CA -0.969 61.330 62.300 -0.001 0.000 0.934 58 V CB 1.171 32.982 31.823 -0.020 0.000 1.056 58 V HN 1.007 nan 8.190 nan 0.000 0.436 59 I N 5.810 126.375 120.570 -0.009 0.000 2.519 59 I HA 0.478 4.648 4.170 -0.000 0.000 0.287 59 I C 0.196 176.292 176.117 -0.035 0.000 1.047 59 I CA -0.391 60.892 61.300 -0.029 0.000 1.381 59 I CB 1.208 39.145 38.000 -0.105 0.000 1.417 59 I HN 0.559 nan 8.210 nan 0.000 0.540 60 K N 4.057 124.431 120.400 -0.044 0.000 2.267 60 K HA 0.852 5.172 4.320 -0.000 0.000 0.246 60 K C -1.056 175.514 176.600 -0.050 0.000 0.954 60 K CA -0.719 55.528 56.287 -0.065 0.000 0.824 60 K CB 2.390 34.857 32.500 -0.056 0.000 1.167 60 K HN 0.717 nan 8.250 nan 0.000 0.431 61 A N 1.279 124.058 122.820 -0.069 0.000 2.414 61 A HA 0.341 4.661 4.320 -0.000 0.000 0.306 61 A C -1.354 176.207 177.584 -0.039 0.000 1.054 61 A CA -0.604 51.410 52.037 -0.037 0.000 0.724 61 A CB 1.268 20.262 19.000 -0.010 0.000 1.267 61 A HN 0.798 nan 8.150 nan 0.000 0.418 62 E N 2.584 122.771 120.200 -0.021 0.000 2.035 62 E HA 0.459 4.809 4.350 -0.000 0.000 0.271 62 E C -1.070 175.522 176.600 -0.012 0.000 0.953 62 E CA -0.434 55.955 56.400 -0.018 0.000 0.777 62 E CB 0.758 30.450 29.700 -0.013 0.000 1.104 62 E HN 0.436 nan 8.360 nan 0.000 0.408 63 V N 4.817 124.724 119.914 -0.011 0.000 2.521 63 V HA 0.057 4.177 4.120 -0.000 0.000 0.286 63 V C 0.258 176.356 176.094 0.008 0.000 1.034 63 V CA -0.349 61.951 62.300 0.001 0.000 1.045 63 V CB 1.113 32.950 31.823 0.024 0.000 0.974 63 V HN 0.502 nan 8.190 nan 0.000 0.480 64 V N 4.315 124.224 119.914 -0.007 0.000 2.271 64 V HA 0.732 4.852 4.120 -0.000 0.000 0.259 64 V C 0.428 176.521 176.094 -0.001 0.000 1.030 64 V CA -0.049 62.248 62.300 -0.005 0.000 0.957 64 V CB -0.372 31.440 31.823 -0.018 0.000 1.186 64 V HN 1.411 nan 8.190 nan 0.000 0.471 65 A N 1.943 124.808 122.820 0.075 0.000 2.443 65 A HA -0.107 4.213 4.320 -0.000 0.000 0.686 65 A C -0.446 177.252 177.584 0.190 0.000 0.144 65 A CA 0.059 52.181 52.037 0.141 0.000 0.033 65 A CB -0.867 18.170 19.000 0.062 0.000 3.972 65 A HN 0.938 nan 8.150 nan 0.000 0.548 66 H N 0.389 119.441 119.070 -0.030 0.000 2.476 66 H HA 0.635 5.191 4.556 -0.000 0.000 0.328 66 H C 0.854 176.227 175.328 0.074 0.000 1.073 66 H CA 0.255 56.302 56.048 -0.002 0.000 1.229 66 H CB 1.369 31.207 29.762 0.126 0.000 1.432 66 H HN 1.197 nan 8.280 nan 0.000 0.477 67 G N 1.582 110.481 108.800 0.165 0.000 3.175 67 G HA2 0.715 4.675 3.960 -0.000 0.000 0.255 67 G HA3 0.715 4.675 3.960 -0.000 0.000 0.255 67 G C -0.981 174.118 174.900 0.332 0.000 1.352 67 G CA -1.032 44.256 45.100 0.313 0.000 1.037 67 G HN 0.497 nan 8.290 nan 0.000 0.556 68 R N -1.034 119.522 120.500 0.094 0.000 2.510 68 R HA 0.482 4.822 4.340 -0.000 0.000 0.287 68 R C 0.004 176.159 176.300 -0.242 0.000 1.084 68 R CA -0.625 55.342 56.100 -0.221 0.000 0.934 68 R CB 2.083 32.051 30.300 -0.553 0.000 1.201 68 R HN 0.785 nan 8.270 nan 0.000 0.431 69 G N 1.488 110.079 108.800 -0.348 0.000 2.537 69 G HA2 0.237 4.197 3.960 -0.000 0.000 0.273 69 G HA3 0.237 4.197 3.960 -0.000 0.000 0.273 69 G C -0.537 174.236 174.900 -0.211 0.000 1.189 69 G CA -0.617 44.292 45.100 -0.319 0.000 0.881 69 G HN 0.523 nan 8.290 nan 0.000 0.535 70 E N 0.162 120.268 120.200 -0.157 0.000 2.760 70 E HA 0.052 4.402 4.350 -0.000 0.000 0.268 70 E C 0.501 177.044 176.600 -0.096 0.000 0.935 70 E CA 0.472 56.808 56.400 -0.107 0.000 0.960 70 E CB 0.142 29.794 29.700 -0.080 0.000 0.931 70 E HN 0.587 nan 8.360 nan 0.000 0.483 71 K N 0.557 120.910 120.400 -0.079 0.000 2.258 71 K HA 0.381 4.701 4.320 -0.000 0.000 0.264 71 K C -0.352 176.238 176.600 -0.017 0.000 1.007 71 K CA -0.842 55.414 56.287 -0.052 0.000 0.941 71 K CB 0.683 33.154 32.500 -0.047 0.000 0.966 71 K HN 0.351 nan 8.250 nan 0.000 0.480 72 V N -1.414 118.514 119.914 0.023 0.000 2.462 72 V HA 0.329 4.449 4.120 -0.000 0.000 0.288 72 V C -0.938 175.175 176.094 0.031 0.000 1.020 72 V CA -1.276 61.039 62.300 0.025 0.000 0.857 72 V CB 0.950 32.794 31.823 0.035 0.000 1.013 72 V HN 0.634 nan 8.190 nan 0.000 0.431 73 K N 4.724 125.131 120.400 0.011 0.000 2.447 73 K HA 0.459 4.779 4.320 -0.000 0.000 0.281 73 K C -0.258 176.344 176.600 0.004 0.000 1.031 73 K CA 0.511 56.803 56.287 0.009 0.000 1.019 73 K CB 0.285 32.783 32.500 -0.003 0.000 0.918 73 K HN 0.783 nan 8.250 nan 0.000 0.476 74 I N 2.790 123.365 120.570 0.008 0.000 2.676 74 I HA 0.495 4.665 4.170 -0.000 0.000 0.309 74 I C -0.479 175.638 176.117 -0.001 0.000 0.990 74 I CA -1.268 60.031 61.300 -0.002 0.000 1.168 74 I CB 1.537 39.533 38.000 -0.006 0.000 1.343 74 I HN 0.201 nan 8.210 nan 0.000 0.482 75 V N 2.001 121.912 119.914 -0.004 0.000 2.950 75 V HA 0.379 4.499 4.120 -0.000 0.000 0.295 75 V C -0.940 175.152 176.094 -0.004 0.000 1.297 75 V CA -1.041 61.256 62.300 -0.005 0.000 0.962 75 V CB 1.608 33.421 31.823 -0.016 0.000 1.081 75 V HN 0.881 nan 8.190 nan 0.000 0.432 76 K N 3.302 123.687 120.400 -0.024 0.000 2.762 76 K HA 0.496 4.816 4.320 -0.000 0.000 0.180 76 K C -0.764 175.707 176.600 -0.216 0.000 1.067 76 K CA -0.426 55.828 56.287 -0.055 0.000 0.973 76 K CB 1.199 33.701 32.500 0.003 0.000 1.290 76 K HN 0.591 nan 8.250 nan 0.000 0.604 77 F N 2.188 121.972 119.950 -0.278 0.000 2.595 77 F HA 0.004 4.531 4.527 -0.000 0.000 0.359 77 F C 0.455 176.073 175.800 -0.304 0.000 1.147 77 F CA 0.172 57.980 58.000 -0.320 0.000 1.341 77 F CB 0.612 39.513 39.000 -0.166 0.000 1.104 77 F HN 0.471 nan 8.300 nan 0.000 0.603 78 R N 5.809 125.811 120.500 -0.829 0.000 2.545 78 R HA 0.236 4.576 4.340 -0.000 0.000 0.289 78 R C -0.903 175.074 176.300 -0.539 0.000 1.327 78 R CA -0.891 54.950 56.100 -0.432 0.000 1.040 78 R CB 0.627 30.928 30.300 0.001 0.000 1.176 78 R HN 0.787 nan 8.270 nan 0.000 0.518 79 R N 2.307 122.554 120.500 -0.422 0.000 2.679 79 R HA 0.156 4.496 4.340 -0.000 0.000 0.268 79 R C 0.305 176.520 176.300 -0.142 0.000 1.044 79 R CA -0.041 55.880 56.100 -0.298 0.000 1.105 79 R CB 0.644 30.930 30.300 -0.023 0.000 0.989 79 R HN 0.804 nan 8.270 nan 0.000 0.447 80 R N 0.587 121.036 120.500 -0.084 0.000 1.354 80 R HA -0.179 4.161 4.340 -0.000 0.000 0.055 80 R C 0.284 176.581 176.300 -0.005 0.000 0.949 80 R CA 2.030 58.118 56.100 -0.020 0.000 1.971 80 R CB -1.573 28.721 30.300 -0.010 0.000 0.284 80 R HN 0.658 nan 8.270 nan 0.000 0.723 81 K N 1.155 121.539 120.400 -0.027 0.000 2.836 81 K HA 0.060 4.380 4.320 -0.000 0.000 0.236 81 K C -0.570 176.063 176.600 0.054 0.000 1.015 81 K CA 0.813 57.111 56.287 0.018 0.000 1.194 81 K CB -1.014 31.494 32.500 0.015 0.000 1.002 81 K HN 0.539 nan 8.250 nan 0.000 0.479 82 H N -0.613 118.428 119.070 -0.049 0.000 2.207 82 H HA -0.291 4.265 4.556 -0.000 0.000 0.325 82 H C -1.466 173.885 175.328 0.039 0.000 0.959 82 H CA 0.962 56.996 56.048 -0.022 0.000 1.085 82 H CB -1.704 28.063 29.762 0.007 0.000 1.582 82 H HN 0.456 nan 8.280 nan 0.000 0.361 83 Y N 2.206 122.294 120.300 -0.353 0.000 2.421 83 Y HA 0.581 5.131 4.550 -0.000 0.000 0.339 83 Y C -0.961 174.760 175.900 -0.299 0.000 0.996 83 Y CA -0.730 57.164 58.100 -0.344 0.000 1.046 83 Y CB 1.060 39.367 38.460 -0.254 0.000 1.226 83 Y HN 0.591 nan 8.280 nan 0.000 0.445 84 R N 4.299 124.510 120.500 -0.483 0.000 2.752 84 R HA 0.704 5.044 4.340 -0.000 0.000 0.271 84 R C -2.260 173.912 176.300 -0.214 0.000 1.026 84 R CA -1.321 54.540 56.100 -0.398 0.000 0.901 84 R CB 2.486 32.849 30.300 0.105 0.000 1.243 84 R HN 0.677 nan 8.270 nan 0.000 0.463 85 K N 1.289 121.620 120.400 -0.116 0.000 2.570 85 K HA 0.205 4.525 4.320 -0.000 0.000 0.256 85 K C -1.703 174.904 176.600 0.011 0.000 0.939 85 K CA -0.482 55.804 56.287 -0.000 0.000 0.833 85 K CB 2.580 35.115 32.500 0.059 0.000 1.318 85 K HN 0.633 nan 8.250 nan 0.000 0.433 86 Q N 1.862 121.679 119.800 0.028 0.000 2.266 86 Q HA 0.470 4.810 4.340 -0.000 0.000 0.261 86 Q C -1.414 174.604 176.000 0.030 0.000 0.985 86 Q CA -0.391 55.425 55.803 0.022 0.000 0.873 86 Q CB 2.160 30.910 28.738 0.020 0.000 1.306 86 Q HN 0.522 nan 8.270 nan 0.000 0.447 87 Q N -0.077 119.739 119.800 0.027 0.000 2.633 87 Q HA 0.714 5.054 4.340 -0.000 0.000 0.289 87 Q C -1.461 174.565 176.000 0.042 0.000 0.940 87 Q CA -0.533 55.292 55.803 0.038 0.000 0.785 87 Q CB 1.745 30.506 28.738 0.039 0.000 1.467 87 Q HN 0.788 nan 8.270 nan 0.000 0.401 88 G N -0.072 108.766 108.800 0.063 0.000 3.022 88 G HA2 0.695 4.655 3.960 -0.000 0.000 0.284 88 G HA3 0.695 4.655 3.960 -0.000 0.000 0.284 88 G C -1.821 173.181 174.900 0.170 0.000 1.375 88 G CA -0.315 44.834 45.100 0.083 0.000 0.902 88 G HN 0.854 nan 8.290 nan 0.000 0.538 89 H N -1.537 117.536 119.070 0.005 0.000 3.411 89 H HA 0.275 4.831 4.556 -0.000 0.000 0.378 89 H C 0.503 175.825 175.328 -0.009 0.000 1.619 89 H CA -0.448 55.609 56.048 0.015 0.000 1.657 89 H CB 0.643 30.421 29.762 0.025 0.000 2.666 89 H HN 0.472 nan 8.280 nan 0.000 0.380 90 R N 2.364 122.613 120.500 -0.418 0.000 2.104 90 R HA 0.163 4.503 4.340 -0.000 0.000 0.219 90 R C -0.329 175.607 176.300 -0.607 0.000 1.150 90 R CA 1.813 57.654 56.100 -0.432 0.000 0.900 90 R CB -0.308 29.768 30.300 -0.374 0.000 0.804 90 R HN 0.853 nan 8.270 nan 0.000 0.448 91 Q N -2.359 117.118 119.800 -0.538 0.000 2.468 91 Q HA -0.100 4.240 4.340 -0.000 0.000 0.212 91 Q C -2.020 173.920 176.000 -0.099 0.000 1.156 91 Q CA 0.445 56.108 55.803 -0.234 0.000 0.388 91 Q CB -1.332 27.293 28.738 -0.188 0.000 0.516 91 Q HN 0.277 nan 8.270 nan 0.000 0.321 92 W N 6.009 127.325 121.300 0.027 0.000 2.436 92 W HA 0.833 5.493 4.660 -0.000 0.000 0.347 92 W C 0.376 177.042 176.519 0.245 0.000 1.136 92 W CA 0.079 57.503 57.345 0.131 0.000 1.286 92 W CB 0.965 30.497 29.460 0.119 0.000 1.253 92 W HN 0.611 nan 8.180 nan 0.000 0.617 93 F N -0.158 119.930 119.950 0.228 0.000 2.741 93 F HA 0.807 5.334 4.527 -0.000 0.000 0.313 93 F C -0.581 175.236 175.800 0.029 0.000 1.153 93 F CA -1.077 56.987 58.000 0.107 0.000 0.931 93 F CB 1.659 40.692 39.000 0.055 0.000 1.335 93 F HN 0.374 nan 8.300 nan 0.000 0.460 94 T N -1.138 113.123 114.554 -0.489 0.000 2.864 94 T HA 0.713 5.063 4.350 -0.000 0.000 0.289 94 T C -1.782 172.504 174.700 -0.690 0.000 1.082 94 T CA -0.579 61.047 62.100 -0.791 0.000 1.009 94 T CB 2.228 70.524 68.868 -0.953 0.000 1.234 94 T HN 0.688 nan 8.240 nan 0.000 0.526 95 D N -0.314 119.791 120.400 -0.492 0.000 2.601 95 D HA 0.642 5.282 4.640 -0.000 0.000 0.230 95 D C -0.658 175.566 176.300 -0.127 0.000 1.106 95 D CA -0.494 53.340 54.000 -0.277 0.000 0.873 95 D CB 2.142 42.791 40.800 -0.251 0.000 1.515 95 D HN 0.781 nan 8.370 nan 0.000 0.468 96 V N -1.458 118.424 119.914 -0.053 0.000 3.007 96 V HA 0.612 4.732 4.120 -0.000 0.000 0.311 96 V C -0.276 175.821 176.094 0.005 0.000 1.120 96 V CA -0.999 61.298 62.300 -0.005 0.000 0.980 96 V CB 2.219 34.075 31.823 0.055 0.000 1.033 96 V HN 0.571 nan 8.190 nan 0.000 0.429 97 K N 1.892 122.294 120.400 0.005 0.000 2.726 97 K HA 0.441 4.761 4.320 -0.000 0.000 0.209 97 K C -0.341 176.262 176.600 0.004 0.000 1.082 97 K CA -0.768 55.522 56.287 0.006 0.000 1.081 97 K CB -0.046 32.454 32.500 0.001 0.000 0.830 97 K HN 0.694 nan 8.250 nan 0.000 0.470 98 I N 2.366 122.938 120.570 0.003 0.000 2.730 98 I HA -0.291 3.879 4.170 -0.000 0.000 0.128 98 I C 1.224 177.337 176.117 -0.008 0.000 0.882 98 I CA 1.178 62.472 61.300 -0.010 0.000 2.783 98 I CB -0.580 37.415 38.000 -0.008 0.000 0.550 98 I HN 0.457 nan 8.210 nan 0.000 0.352 99 T N 1.250 115.796 114.554 -0.014 0.000 3.040 99 T HA 0.426 4.776 4.350 -0.000 0.000 0.252 99 T C 0.815 175.508 174.700 -0.012 0.000 1.064 99 T CA 0.443 62.536 62.100 -0.012 0.000 1.110 99 T CB 0.482 69.340 68.868 -0.017 0.000 0.921 99 T HN 0.874 nan 8.240 nan 0.000 0.480 100 G N 0.840 109.631 108.800 -0.014 0.000 2.659 100 G HA2 0.547 4.507 3.960 -0.000 0.000 0.291 100 G HA3 0.547 4.507 3.960 -0.000 0.000 0.291 100 G C -0.942 173.953 174.900 -0.008 0.000 1.379 100 G CA -0.909 44.185 45.100 -0.010 0.000 1.254 100 G HN 0.362 nan 8.290 nan 0.000 0.590 101 I N 3.339 123.910 120.570 0.002 0.000 2.325 101 I HA 0.127 4.297 4.170 -0.000 0.000 0.285 101 I C 1.237 177.364 176.117 0.017 0.000 1.128 101 I CA -0.512 60.796 61.300 0.013 0.000 1.261 101 I CB 0.502 38.520 38.000 0.030 0.000 1.529 101 I HN 0.572 nan 8.210 nan 0.000 0.557 102 S N 3.204 118.910 115.700 0.010 0.000 2.810 102 S HA 0.092 4.562 4.470 -0.000 0.000 0.329 102 S C 0.740 175.353 174.600 0.022 0.000 1.231 102 S CA -0.418 57.788 58.200 0.011 0.000 1.042 102 S CB 0.519 63.722 63.200 0.005 0.000 0.756 102 S HN 0.562 nan 8.310 nan 0.000 0.504 103 A N 0.000 122.833 122.820 0.021 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.053 52.037 0.027 0.000 0.836 103 A CB 0.000 19.013 19.000 0.022 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486