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 1uso_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWEERENPKR LVKTFAFPNF REALDFANRV GALAERENHH PRLTVEWGRV DATA SEQUENCE TVEWWTHSAG GVTEKDREMA RLTDALLQ 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 2 D HA 0.000 nan 4.640 nan 0.000 0.000 2 D C 0.000 176.451 176.300 0.251 0.000 0.000 2 D CA 0.000 54.121 54.000 0.201 0.000 0.000 2 D CB 0.000 40.879 40.800 0.131 0.000 0.000 3 W N 2.727 124.058 121.300 0.052 0.000 2.202 3 W HA 0.387 5.047 4.660 -0.000 0.000 0.332 3 W C 1.112 177.665 176.519 0.056 0.000 1.263 3 W CA -0.069 57.317 57.345 0.068 0.000 1.223 3 W CB 0.471 30.010 29.460 0.133 0.000 1.128 3 W HN -0.176 nan 8.180 nan 0.000 0.573 4 E N 1.330 121.644 120.200 0.191 0.000 2.404 4 E HA 0.015 4.365 4.350 -0.000 0.000 0.261 4 E C -0.567 176.143 176.600 0.184 0.000 1.074 4 E CA -0.127 56.349 56.400 0.127 0.000 0.917 4 E CB 0.769 30.497 29.700 0.046 0.000 0.965 4 E HN 0.363 nan 8.360 nan 0.000 0.433 5 E N 2.605 122.880 120.200 0.125 0.000 2.145 5 E HA 0.189 4.539 4.350 -0.000 0.000 0.262 5 E C -0.781 175.860 176.600 0.068 0.000 0.883 5 E CA -0.425 56.045 56.400 0.117 0.000 0.748 5 E CB 0.733 30.492 29.700 0.097 0.000 1.140 5 E HN 0.314 nan 8.360 nan 0.000 0.417 6 R N 2.419 122.954 120.500 0.059 0.000 2.700 6 R HA 0.437 4.777 4.340 -0.000 0.000 0.253 6 R C -0.181 176.101 176.300 -0.029 0.000 1.091 6 R CA -0.878 55.227 56.100 0.009 0.000 1.104 6 R CB 1.046 31.345 30.300 -0.002 0.000 1.202 6 R HN 0.498 nan 8.270 nan 0.000 0.532 7 E N 0.612 120.778 120.200 -0.056 0.000 2.339 7 E HA 0.137 4.487 4.350 -0.000 0.000 0.262 7 E C -0.749 175.776 176.600 -0.125 0.000 0.934 7 E CA -1.106 55.246 56.400 -0.079 0.000 0.802 7 E CB 1.164 30.835 29.700 -0.048 0.000 1.275 7 E HN 0.535 nan 8.360 nan 0.000 0.427 8 N N 1.339 119.959 118.700 -0.133 0.000 2.641 8 N HA -0.114 4.626 4.740 -0.000 0.000 0.267 8 N C -2.520 172.847 175.510 -0.239 0.000 1.087 8 N CA 0.152 53.112 53.050 -0.150 0.000 0.731 8 N CB -0.538 37.891 38.487 -0.098 0.000 0.886 8 N HN 0.250 nan 8.380 nan 0.000 0.547 9 P HA 0.203 nan 4.420 nan 0.000 0.283 9 P C -0.574 176.522 177.300 -0.340 0.000 1.271 9 P CA -0.652 62.221 63.100 -0.379 0.000 0.841 9 P CB 0.882 32.241 31.700 -0.569 0.000 1.122 10 K N 1.608 121.898 120.400 -0.184 0.000 2.451 10 K HA 0.097 4.417 4.320 -0.000 0.000 0.280 10 K C 0.324 176.892 176.600 -0.053 0.000 1.020 10 K CA 0.063 56.301 56.287 -0.080 0.000 1.008 10 K CB 0.272 32.767 32.500 -0.009 0.000 0.917 10 K HN 0.564 nan 8.250 nan 0.000 0.478 11 R N 3.048 123.561 120.500 0.023 0.000 2.690 11 R HA 0.326 4.665 4.340 -0.000 0.000 0.269 11 R C -1.430 175.019 176.300 0.248 0.000 1.037 11 R CA -1.022 55.187 56.100 0.182 0.000 0.877 11 R CB 0.565 30.934 30.300 0.115 0.000 1.255 11 R HN 0.331 nan 8.270 nan 0.000 0.467 12 L N 1.904 123.356 121.223 0.381 0.000 2.292 12 L HA 0.622 4.961 4.340 -0.000 0.000 0.284 12 L C -0.584 176.664 176.870 0.630 0.000 1.065 12 L CA -1.063 54.056 54.840 0.465 0.000 0.806 12 L CB 1.729 44.034 42.059 0.409 0.000 1.175 12 L HN 0.358 nan 8.230 nan 0.000 0.431 13 V N 3.224 123.484 119.914 0.577 0.000 2.841 13 V HA 0.583 4.702 4.120 -0.000 0.000 0.310 13 V C -0.527 175.617 176.094 0.083 0.000 1.090 13 V CA -0.839 61.699 62.300 0.396 0.000 0.930 13 V CB 2.327 34.263 31.823 0.189 0.000 1.014 13 V HN 0.717 nan 8.190 nan 0.000 0.425 14 K N 1.793 122.056 120.400 -0.228 0.000 2.542 14 K HA 0.671 4.991 4.320 -0.000 0.000 0.259 14 K C -0.955 175.370 176.600 -0.458 0.000 0.932 14 K CA -0.410 55.447 56.287 -0.716 0.000 0.820 14 K CB 2.396 33.780 32.500 -1.859 0.000 1.345 14 K HN 0.909 nan 8.250 nan 0.000 0.432 15 T N 0.130 114.384 114.554 -0.501 0.000 2.823 15 T HA 0.624 4.974 4.350 -0.000 0.000 0.279 15 T C -0.628 173.763 174.700 -0.516 0.000 0.998 15 T CA -0.598 61.337 62.100 -0.275 0.000 0.994 15 T CB 0.337 69.114 68.868 -0.152 0.000 0.960 15 T HN 0.232 nan 8.240 nan 0.000 0.448 16 F N 1.435 121.311 119.950 -0.123 0.000 2.458 16 F HA 0.709 5.236 4.527 -0.000 0.000 0.336 16 F C 0.537 176.135 175.800 -0.335 0.000 1.114 16 F CA -0.959 56.861 58.000 -0.299 0.000 0.987 16 F CB 1.763 40.533 39.000 -0.383 0.000 1.130 16 F HN 0.943 nan 8.300 nan 0.000 0.458 17 A N 3.341 125.877 122.820 -0.474 0.000 2.320 17 A HA 0.912 5.232 4.320 -0.000 0.000 0.334 17 A C -1.416 175.595 177.584 -0.956 0.000 1.147 17 A CA -0.377 51.395 52.037 -0.441 0.000 0.820 17 A CB 0.655 19.498 19.000 -0.263 0.000 1.218 17 A HN 0.611 nan 8.150 nan 0.000 0.482 18 F N 0.161 120.019 119.950 -0.154 0.000 2.643 18 F HA 0.541 5.067 4.527 -0.000 0.000 0.314 18 F C -1.600 174.054 175.800 -0.243 0.000 1.096 18 F CA -1.530 56.355 58.000 -0.193 0.000 0.953 18 F CB 1.879 40.746 39.000 -0.222 0.000 1.345 18 F HN 0.408 nan 8.300 nan 0.000 0.468 19 P HA 0.039 nan 4.420 nan 0.000 0.236 19 P C -0.844 176.213 177.300 -0.405 0.000 1.177 19 P CA 1.060 64.085 63.100 -0.124 0.000 0.773 19 P CB 0.191 31.870 31.700 -0.036 0.000 0.878 20 N N -1.879 116.431 118.700 -0.650 0.000 3.439 20 N HA 0.099 4.839 4.740 -0.000 0.000 0.313 20 N C -0.048 174.899 175.510 -0.938 0.000 1.598 20 N CA -0.866 51.357 53.050 -1.378 0.000 0.830 20 N CB -0.482 37.635 38.487 -0.617 0.000 1.849 20 N HN -0.250 nan 8.380 nan 0.000 0.598 21 F N 0.559 120.093 119.950 -0.694 0.000 2.262 21 F HA 0.291 4.817 4.527 -0.000 0.000 0.292 21 F C 2.398 178.096 175.800 -0.171 0.000 1.081 21 F CA 1.050 58.922 58.000 -0.212 0.000 1.355 21 F CB 0.006 39.086 39.000 0.133 0.000 1.069 21 F HN 0.578 nan 8.300 nan 0.000 0.506 22 R N 0.516 121.025 120.500 0.016 0.000 2.091 22 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 22 R C 1.699 177.843 176.300 -0.260 0.000 1.136 22 R CA 2.172 58.229 56.100 -0.071 0.000 0.959 22 R CB -1.222 29.105 30.300 0.046 0.000 0.856 22 R HN 0.354 nan 8.270 nan 0.000 0.437 23 E N 0.809 120.839 120.200 -0.283 0.000 2.152 23 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 23 E C 2.153 178.255 176.600 -0.830 0.000 0.983 23 E CA 0.925 57.109 56.400 -0.360 0.000 0.818 23 E CB -0.035 29.575 29.700 -0.150 0.000 0.758 23 E HN 0.552 nan 8.360 nan 0.000 0.467 24 A N 1.197 123.462 122.820 -0.925 0.000 1.873 24 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 24 A C 2.130 179.289 177.584 -0.710 0.000 1.186 24 A CA 0.897 52.262 52.037 -1.121 0.000 0.616 24 A CB -0.473 18.168 19.000 -0.599 0.000 0.823 24 A HN 0.217 nan 8.150 nan 0.000 0.442 25 L N 0.197 121.010 121.223 -0.683 0.000 2.083 25 L HA -0.147 4.192 4.340 -0.000 0.000 0.209 25 L C 1.568 178.245 176.870 -0.322 0.000 1.083 25 L CA 2.302 56.845 54.840 -0.495 0.000 0.752 25 L CB -0.746 40.993 42.059 -0.534 0.000 0.899 25 L HN 0.336 nan 8.230 nan 0.000 0.433 26 D N -0.938 119.278 120.400 -0.307 0.000 2.104 26 D HA -0.262 4.378 4.640 -0.000 0.000 0.194 26 D C 2.022 178.221 176.300 -0.169 0.000 0.994 26 D CA 1.563 55.447 54.000 -0.194 0.000 0.830 26 D CB -0.346 40.365 40.800 -0.149 0.000 0.959 26 D HN 0.400 nan 8.370 nan 0.000 0.452 27 F N 1.632 121.349 119.950 -0.388 0.000 2.134 27 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 27 F C 2.211 177.880 175.800 -0.219 0.000 1.097 27 F CA 1.389 59.218 58.000 -0.286 0.000 1.264 27 F CB -0.365 38.429 39.000 -0.343 0.000 1.001 27 F HN -0.064 nan 8.300 nan 0.000 0.479 28 A N 0.502 123.149 122.820 -0.288 0.000 1.978 28 A HA -0.236 4.083 4.320 -0.000 0.000 0.220 28 A C 2.069 179.481 177.584 -0.287 0.000 1.170 28 A CA 1.955 53.816 52.037 -0.293 0.000 0.636 28 A CB -0.919 17.974 19.000 -0.178 0.000 0.810 28 A HN 0.531 nan 8.150 nan 0.000 0.448 29 N N -0.266 118.292 118.700 -0.237 0.000 2.244 29 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 29 N C 1.812 177.209 175.510 -0.188 0.000 1.016 29 N CA 1.135 54.081 53.050 -0.174 0.000 0.866 29 N CB -0.369 38.040 38.487 -0.129 0.000 0.980 29 N HN 0.556 nan 8.380 nan 0.000 0.430 30 R N 0.376 120.718 120.500 -0.264 0.000 2.092 30 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 30 R C 2.109 178.247 176.300 -0.270 0.000 1.119 30 R CA 0.746 56.699 56.100 -0.245 0.000 0.970 30 R CB -0.298 29.844 30.300 -0.263 0.000 0.864 30 R HN 0.037 nan 8.270 nan 0.000 0.440 31 V N 0.281 119.944 119.914 -0.419 0.000 2.427 31 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 31 V C 2.398 178.434 176.094 -0.098 0.000 1.051 31 V CA 2.048 64.190 62.300 -0.263 0.000 1.048 31 V CB -0.885 30.729 31.823 -0.347 0.000 0.666 31 V HN 0.512 nan 8.190 nan 0.000 0.456 32 G N -0.220 108.502 108.800 -0.130 0.000 2.418 32 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 32 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 32 G C 1.764 176.649 174.900 -0.024 0.000 1.158 32 G CA 1.031 46.095 45.100 -0.060 0.000 0.771 32 G HN 0.597 nan 8.290 nan 0.000 0.545 33 A N 0.486 123.276 122.820 -0.050 0.000 1.902 33 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 33 A C 2.347 179.920 177.584 -0.018 0.000 1.181 33 A CA 1.683 53.700 52.037 -0.033 0.000 0.623 33 A CB -0.440 18.532 19.000 -0.047 0.000 0.818 33 A HN 0.479 nan 8.150 nan 0.000 0.443 34 L N -0.144 121.069 121.223 -0.016 0.000 2.046 34 L HA -0.075 4.264 4.340 -0.000 0.000 0.208 34 L C 2.613 179.494 176.870 0.019 0.000 1.077 34 L CA 2.299 57.138 54.840 -0.001 0.000 0.747 34 L CB -0.810 41.259 42.059 0.018 0.000 0.896 34 L HN 0.329 nan 8.230 nan 0.000 0.432 35 A N -0.715 122.152 122.820 0.079 0.000 1.902 35 A HA -0.226 4.093 4.320 -0.000 0.000 0.217 35 A C 2.158 179.699 177.584 -0.071 0.000 1.181 35 A CA 1.864 53.939 52.037 0.064 0.000 0.623 35 A CB -0.649 18.426 19.000 0.124 0.000 0.818 35 A HN 0.636 nan 8.150 nan 0.000 0.443 36 E N -0.720 119.486 120.200 0.009 0.000 2.072 36 E HA -0.149 4.200 4.350 -0.000 0.000 0.191 36 E C 2.288 178.886 176.600 -0.003 0.000 0.985 36 E CA 0.808 57.231 56.400 0.038 0.000 0.801 36 E CB -0.118 29.612 29.700 0.050 0.000 0.750 36 E HN 0.337 nan 8.360 nan 0.000 0.452 37 R N 0.951 121.439 120.500 -0.019 0.000 2.092 37 R HA -0.060 4.279 4.340 -0.000 0.000 0.231 37 R C 1.826 178.099 176.300 -0.045 0.000 1.119 37 R CA 0.903 56.987 56.100 -0.027 0.000 0.970 37 R CB -0.260 30.022 30.300 -0.030 0.000 0.864 37 R HN 0.233 nan 8.270 nan 0.000 0.440 38 E N 0.343 120.503 120.200 -0.066 0.000 2.371 38 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 38 E C 0.060 176.605 176.600 -0.091 0.000 1.012 38 E CA -0.049 56.299 56.400 -0.087 0.000 0.860 38 E CB -0.333 29.299 29.700 -0.113 0.000 0.811 38 E HN 0.165 nan 8.360 nan 0.000 0.502 39 N N 1.067 119.692 118.700 -0.124 0.000 2.758 39 N HA -0.232 4.507 4.740 -0.000 0.000 0.248 39 N C -1.329 174.055 175.510 -0.211 0.000 1.076 39 N CA 0.761 53.724 53.050 -0.145 0.000 0.696 39 N CB -1.700 36.774 38.487 -0.022 0.000 0.979 39 N HN 0.277 nan 8.380 nan 0.000 0.550 40 H N -0.212 118.535 119.070 -0.539 0.000 2.877 40 H HA 0.487 5.043 4.556 -0.000 0.000 0.347 40 H C -1.108 173.979 175.328 -0.401 0.000 1.042 40 H CA -0.558 55.274 56.048 -0.360 0.000 1.276 40 H CB 0.652 30.312 29.762 -0.171 0.000 1.681 40 H HN 0.339 nan 8.280 nan 0.000 0.521 41 H N 5.097 124.019 119.070 -0.246 0.000 2.469 41 H HA 0.401 4.957 4.556 -0.000 0.000 0.342 41 H C -2.296 172.825 175.328 -0.345 0.000 1.115 41 H CA -1.731 54.201 56.048 -0.193 0.000 1.204 41 H CB 1.475 31.079 29.762 -0.263 0.000 1.492 41 H HN 0.478 nan 8.280 nan 0.000 0.499 42 P HA 0.308 nan 4.420 nan 0.000 0.287 42 P C -0.824 176.231 177.300 -0.408 0.000 1.296 42 P CA -0.976 61.675 63.100 -0.749 0.000 0.811 42 P CB 1.855 32.641 31.700 -1.523 0.000 1.211 43 R N 0.601 120.926 120.500 -0.291 0.000 2.295 43 R HA 0.570 4.910 4.340 -0.000 0.000 0.324 43 R C -0.877 175.381 176.300 -0.070 0.000 0.968 43 R CA -0.561 55.491 56.100 -0.080 0.000 0.837 43 R CB 0.170 30.565 30.300 0.158 0.000 1.133 43 R HN 0.415 nan 8.270 nan 0.000 0.450 44 L N 3.595 124.783 121.223 -0.059 0.000 2.322 44 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 44 L C -0.449 176.434 176.870 0.022 0.000 1.014 44 L CA -0.780 54.041 54.840 -0.031 0.000 0.815 44 L CB 2.343 44.361 42.059 -0.069 0.000 1.247 44 L HN 0.658 nan 8.230 nan 0.000 0.421 45 T N 2.538 117.126 114.554 0.056 0.000 2.791 45 T HA 0.510 4.860 4.350 -0.000 0.000 0.288 45 T C -0.318 174.430 174.700 0.079 0.000 0.999 45 T CA -0.401 61.743 62.100 0.073 0.000 0.952 45 T CB 1.647 70.567 68.868 0.087 0.000 0.938 45 T HN 0.174 nan 8.240 nan 0.000 0.444 46 V N 4.809 124.765 119.914 0.070 0.000 2.495 46 V HA 0.695 4.815 4.120 -0.000 0.000 0.298 46 V C -0.027 176.159 176.094 0.152 0.000 1.031 46 V CA -0.767 61.556 62.300 0.039 0.000 0.871 46 V CB 1.464 33.242 31.823 -0.074 0.000 0.988 46 V HN 0.991 nan 8.190 nan 0.000 0.432 47 E N 3.270 123.575 120.200 0.174 0.000 2.454 47 E HA 0.215 4.565 4.350 -0.000 0.000 0.279 47 E C -1.099 175.746 176.600 0.409 0.000 1.029 47 E CA -0.975 55.640 56.400 0.359 0.000 0.831 47 E CB 1.380 31.238 29.700 0.263 0.000 1.405 47 E HN 0.575 nan 8.360 nan 0.000 0.463 48 W N 1.555 123.067 121.300 0.354 0.000 2.385 48 W HA 0.148 4.808 4.660 -0.000 0.000 0.336 48 W C 0.796 177.430 176.519 0.192 0.000 1.351 48 W CA 2.525 60.044 57.345 0.291 0.000 1.295 48 W CB 0.027 29.601 29.460 0.190 0.000 1.239 48 W HN 0.996 nan 8.180 nan 0.000 0.565 49 G N 3.989 112.562 108.800 -0.379 0.000 2.168 49 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.263 49 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.263 49 G C 0.157 175.111 174.900 0.090 0.000 0.977 49 G CA 0.716 45.707 45.100 -0.182 0.000 0.659 49 G HN 0.690 nan 8.290 nan 0.000 0.533 50 R N -1.425 119.168 120.500 0.155 0.000 2.634 50 R HA 0.539 4.878 4.340 -0.000 0.000 0.263 50 R C -1.741 174.686 176.300 0.212 0.000 1.060 50 R CA -0.573 55.656 56.100 0.215 0.000 0.898 50 R CB 1.639 32.019 30.300 0.133 0.000 1.253 50 R HN 0.294 nan 8.270 nan 0.000 0.461 51 V N 2.472 122.573 119.914 0.312 0.000 2.483 51 V HA 0.428 4.547 4.120 -0.000 0.000 0.297 51 V C -0.528 175.758 176.094 0.319 0.000 1.027 51 V CA -0.622 61.854 62.300 0.294 0.000 0.855 51 V CB 2.085 34.164 31.823 0.426 0.000 0.995 51 V HN 0.791 nan 8.190 nan 0.000 0.424 52 T N 4.536 119.216 114.554 0.210 0.000 2.795 52 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 52 T C -0.322 174.491 174.700 0.188 0.000 0.980 52 T CA -0.354 61.852 62.100 0.177 0.000 1.012 52 T CB 1.563 70.496 68.868 0.108 0.000 0.936 52 T HN 0.353 nan 8.240 nan 0.000 0.457 53 V N 4.024 124.087 119.914 0.248 0.000 2.448 53 V HA 0.451 4.570 4.120 -0.000 0.000 0.295 53 V C -0.170 176.056 176.094 0.220 0.000 1.025 53 V CA -0.821 61.596 62.300 0.195 0.000 0.859 53 V CB 1.634 33.716 31.823 0.431 0.000 0.988 53 V HN 0.864 nan 8.190 nan 0.000 0.431 54 E N 3.793 124.008 120.200 0.024 0.000 2.224 54 E HA 0.439 4.789 4.350 -0.000 0.000 0.265 54 E C -1.718 174.920 176.600 0.063 0.000 0.878 54 E CA -0.433 56.095 56.400 0.214 0.000 0.759 54 E CB 2.104 32.024 29.700 0.368 0.000 1.164 54 E HN 0.640 nan 8.360 nan 0.000 0.414 55 W N 3.707 125.253 121.300 0.409 0.000 2.532 55 W HA 0.537 5.196 4.660 -0.000 0.000 0.321 55 W C -0.767 176.004 176.519 0.420 0.000 1.037 55 W CA -0.541 56.962 57.345 0.263 0.000 1.220 55 W CB 1.070 30.598 29.460 0.114 0.000 1.361 55 W HN 0.555 nan 8.180 nan 0.000 0.468 56 W N 1.452 122.980 121.300 0.380 0.000 3.161 56 W HA 0.613 5.273 4.660 -0.000 0.000 0.314 56 W C -1.783 174.919 176.519 0.304 0.000 1.245 56 W CA -1.182 56.322 57.345 0.265 0.000 1.191 56 W CB 0.465 29.995 29.460 0.116 0.000 1.392 56 W HN 0.023 nan 8.180 nan 0.000 0.568 57 T N 2.959 117.773 114.554 0.433 0.000 2.738 57 T HA 0.119 4.469 4.350 -0.000 0.000 0.298 57 T C 0.563 175.475 174.700 0.354 0.000 0.962 57 T CA -0.059 62.262 62.100 0.368 0.000 0.972 57 T CB 0.453 69.525 68.868 0.340 0.000 0.928 57 T HN 0.534 nan 8.240 nan 0.000 0.474 58 H N 1.998 121.095 119.070 0.045 0.000 2.319 58 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 58 H C 2.526 177.946 175.328 0.152 0.000 1.092 58 H CA 1.966 58.098 56.048 0.141 0.000 1.302 58 H CB -0.335 29.437 29.762 0.017 0.000 1.373 58 H HN 0.632 nan 8.280 nan 0.000 0.497 59 S N -0.265 115.583 115.700 0.245 0.000 2.440 59 S HA -0.109 4.360 4.470 -0.000 0.000 0.238 59 S C 2.120 176.807 174.600 0.144 0.000 1.010 59 S CA 0.980 59.277 58.200 0.162 0.000 0.972 59 S CB -0.256 63.018 63.200 0.124 0.000 0.774 59 S HN 0.494 nan 8.310 nan 0.000 0.501 60 A N 0.311 123.233 122.820 0.170 0.000 2.288 60 A HA 0.638 4.958 4.320 -0.000 0.000 0.216 60 A C 1.710 179.381 177.584 0.144 0.000 1.199 60 A CA 0.454 52.574 52.037 0.138 0.000 0.891 60 A CB -0.645 18.434 19.000 0.133 0.000 0.923 60 A HN 1.483 nan 8.150 nan 0.000 0.500 61 G N -1.565 107.354 108.800 0.198 0.000 2.179 61 G HA2 0.151 4.111 3.960 -0.000 0.000 0.257 61 G HA3 0.151 4.111 3.960 -0.000 0.000 0.257 61 G C 0.709 175.685 174.900 0.126 0.000 1.010 61 G CA 0.754 45.952 45.100 0.164 0.000 0.736 61 G HN 1.774 nan 8.290 nan 0.000 0.513 62 G N -2.505 106.423 108.800 0.214 0.000 2.634 62 G HA2 0.666 4.626 3.960 -0.000 0.000 0.309 62 G HA3 0.666 4.626 3.960 -0.000 0.000 0.309 62 G C -0.881 174.170 174.900 0.252 0.000 1.299 62 G CA 0.109 45.306 45.100 0.162 0.000 0.798 62 G HN 0.966 nan 8.290 nan 0.000 0.490 63 V N 1.127 121.151 119.914 0.183 0.000 2.546 63 V HA 0.658 4.778 4.120 -0.000 0.000 0.284 63 V C 0.740 176.907 176.094 0.121 0.000 1.050 63 V CA 0.340 62.752 62.300 0.188 0.000 0.981 63 V CB 0.861 32.773 31.823 0.148 0.000 0.990 63 V HN 1.172 nan 8.190 nan 0.000 0.474 64 T N 0.110 114.724 114.554 0.100 0.000 2.887 64 T HA 0.427 4.776 4.350 -0.000 0.000 0.292 64 T C 0.694 175.376 174.700 -0.030 0.000 1.087 64 T CA -0.449 61.670 62.100 0.031 0.000 1.009 64 T CB 1.844 70.725 68.868 0.022 0.000 1.203 64 T HN 0.456 nan 8.240 nan 0.000 0.518 65 E N 0.865 121.029 120.200 -0.061 0.000 2.147 65 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 65 E C 1.870 178.367 176.600 -0.171 0.000 1.005 65 E CA 1.875 58.215 56.400 -0.098 0.000 0.810 65 E CB -0.296 29.351 29.700 -0.088 0.000 0.736 65 E HN 0.729 nan 8.360 nan 0.000 0.460 66 K N -0.121 120.137 120.400 -0.237 0.000 2.209 66 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 66 K C 1.355 177.698 176.600 -0.428 0.000 1.048 66 K CA 1.566 57.620 56.287 -0.389 0.000 0.940 66 K CB -0.020 32.117 32.500 -0.605 0.000 0.729 66 K HN 0.190 nan 8.250 nan 0.000 0.451 67 D N 0.335 120.576 120.400 -0.266 0.000 2.117 67 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 67 D C 1.939 178.034 176.300 -0.342 0.000 0.982 67 D CA 1.024 54.919 54.000 -0.175 0.000 0.828 67 D CB -0.000 40.872 40.800 0.120 0.000 0.967 67 D HN 0.251 nan 8.370 nan 0.000 0.464 68 R N 0.761 121.111 120.500 -0.249 0.000 2.096 68 R HA -0.095 4.244 4.340 -0.000 0.000 0.235 68 R C 2.265 178.355 176.300 -0.351 0.000 1.127 68 R CA 0.906 56.844 56.100 -0.269 0.000 0.968 68 R CB -0.106 30.101 30.300 -0.155 0.000 0.861 68 R HN 0.291 nan 8.270 nan 0.000 0.440 69 E N 0.355 120.353 120.200 -0.337 0.000 2.072 69 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 69 E C 1.798 178.130 176.600 -0.447 0.000 0.985 69 E CA 0.940 57.146 56.400 -0.323 0.000 0.801 69 E CB 0.174 29.710 29.700 -0.272 0.000 0.750 69 E HN 0.116 nan 8.360 nan 0.000 0.452 70 M N 0.566 119.754 119.600 -0.687 0.000 2.213 70 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 70 M C 2.354 178.063 176.300 -0.985 0.000 1.062 70 M CA 1.369 56.051 55.300 -1.030 0.000 1.105 70 M CB -1.192 30.262 32.600 -1.910 0.000 1.385 70 M HN 0.227 nan 8.290 nan 0.000 0.417 71 A N 0.198 122.389 122.820 -1.049 0.000 1.902 71 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 71 A C 2.390 179.712 177.584 -0.436 0.000 1.181 71 A CA 1.485 52.838 52.037 -1.139 0.000 0.623 71 A CB -0.551 17.448 19.000 -1.669 0.000 0.818 71 A HN 0.447 nan 8.150 nan 0.000 0.443 72 R N -0.671 119.642 120.500 -0.311 0.000 2.092 72 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 72 R C 2.011 178.320 176.300 0.014 0.000 1.119 72 R CA 1.249 57.315 56.100 -0.058 0.000 0.970 72 R CB -0.444 29.807 30.300 -0.082 0.000 0.864 72 R HN 0.502 nan 8.270 nan 0.000 0.440 73 L N -0.125 121.052 121.223 -0.078 0.000 2.141 73 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 73 L C 2.204 179.122 176.870 0.080 0.000 1.094 73 L CA 1.192 56.015 54.840 -0.028 0.000 0.763 73 L CB -0.503 41.489 42.059 -0.111 0.000 0.908 73 L HN 0.223 nan 8.230 nan 0.000 0.437 74 T N -1.018 113.636 114.554 0.167 0.000 2.737 74 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 74 T C 1.457 176.412 174.700 0.425 0.000 1.038 74 T CA 1.369 63.679 62.100 0.350 0.000 1.144 74 T CB -0.194 69.099 68.868 0.708 0.000 0.866 74 T HN 0.313 nan 8.240 nan 0.000 0.434 75 D N 1.411 122.136 120.400 0.542 0.000 2.144 75 D HA -0.023 4.617 4.640 -0.000 0.000 0.199 75 D C 2.321 178.806 176.300 0.308 0.000 0.984 75 D CA 1.095 55.406 54.000 0.519 0.000 0.834 75 D CB -0.353 40.748 40.800 0.502 0.000 0.955 75 D HN 0.397 nan 8.370 nan 0.000 0.465 76 A N 0.853 123.802 122.820 0.216 0.000 2.024 76 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 76 A C 2.368 180.035 177.584 0.138 0.000 1.164 76 A CA 0.710 52.831 52.037 0.140 0.000 0.643 76 A CB -0.725 18.326 19.000 0.086 0.000 0.806 76 A HN 0.224 nan 8.150 nan 0.000 0.451 77 L N -0.783 120.541 121.223 0.168 0.000 2.127 77 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 77 L C 2.481 179.470 176.870 0.197 0.000 1.089 77 L CA 1.024 55.965 54.840 0.169 0.000 0.757 77 L CB -0.573 41.601 42.059 0.192 0.000 0.899 77 L HN 0.420 nan 8.230 nan 0.000 0.434 78 L N -0.806 120.544 121.223 0.211 0.000 2.007 78 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 78 L C 1.177 178.109 176.870 0.105 0.000 1.073 78 L CA 1.484 56.414 54.840 0.150 0.000 0.744 78 L CB -0.547 41.598 42.059 0.143 0.000 0.898 78 L HN 0.472 nan 8.230 nan 0.000 0.435 79 Q N 0.000 119.861 119.800 0.101 0.000 2.315 79 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 79 Q CA 0.000 nan 55.803 nan 0.000 1.022 79 Q CB 0.000 nan 28.738 nan 0.000 1.108 79 Q HN 0.000 nan 8.270 nan 0.000 0.481