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 2pka_1_X DATA FIRST_RESID 16 DATA SEQUENCE IIGGRECEKN SHPWQVAIYH YXSSFQcGGV LVNPKWVLTA AHcKNDNYEV DATA SEQUENCE WLXGRHNLFE NENTAQFFGV TADFPHPGFS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.118 176.117 0.001 0.000 1.063 16 I CA 0.000 61.303 61.300 0.004 0.000 1.566 16 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 17 I N 4.493 125.067 120.570 0.007 0.000 2.336 17 I HA 0.728 4.898 4.170 0.000 0.000 0.292 17 I C 1.082 177.202 176.117 0.005 0.000 0.991 17 I CA 0.646 61.948 61.300 0.005 0.000 1.227 17 I CB 1.589 39.593 38.000 0.006 0.000 1.366 17 I HN 0.886 nan 8.210 nan 0.000 0.466 18 G N 3.956 112.758 108.800 0.003 0.000 2.136 18 G HA2 -0.188 3.772 3.960 0.000 0.000 0.242 18 G HA3 -0.188 3.772 3.960 0.000 0.000 0.242 18 G C 0.276 175.180 174.900 0.007 0.000 0.989 18 G CA 0.060 45.163 45.100 0.005 0.000 0.682 18 G HN 1.210 nan 8.290 nan 0.000 0.522 19 G N -0.593 108.210 108.800 0.005 0.000 2.702 19 G HA2 0.887 4.847 3.960 0.000 0.000 0.254 19 G HA3 0.887 4.847 3.960 0.000 0.000 0.254 19 G C -0.003 174.900 174.900 0.005 0.000 1.380 19 G CA -0.256 44.849 45.100 0.008 0.000 1.042 19 G HN 1.153 nan 8.290 nan 0.000 0.557 20 R N -0.854 119.651 120.500 0.008 0.000 2.739 20 R HA 0.478 4.818 4.340 0.000 0.000 0.271 20 R C -0.856 175.451 176.300 0.010 0.000 1.010 20 R CA -0.786 55.320 56.100 0.011 0.000 0.897 20 R CB 1.618 31.930 30.300 0.020 0.000 1.236 20 R HN 0.506 nan 8.270 nan 0.000 0.466 21 E N 1.674 121.883 120.200 0.014 0.000 2.465 21 E HA 0.016 4.366 4.350 0.000 0.000 0.260 21 E C -0.419 176.219 176.600 0.062 0.000 0.980 21 E CA -0.289 56.121 56.400 0.017 0.000 0.927 21 E CB 0.512 30.250 29.700 0.064 0.000 0.934 21 E HN 0.501 nan 8.360 nan 0.000 0.459 22 C N 4.083 123.406 119.300 0.039 0.000 2.705 22 C HA 0.086 4.546 4.460 0.000 0.000 0.382 22 C C 0.634 175.792 174.990 0.281 0.000 1.322 22 C CA -0.440 58.661 59.018 0.139 0.000 2.290 22 C CB 0.183 28.002 27.740 0.131 0.000 2.650 22 C HN 0.758 nan 8.230 nan 0.000 0.695 23 E N 0.460 120.791 120.200 0.218 0.000 2.313 23 E HA 0.169 4.519 4.350 0.000 0.000 0.276 23 E C 0.687 177.383 176.600 0.159 0.000 1.031 23 E CA -0.052 56.446 56.400 0.163 0.000 0.857 23 E CB 0.619 30.365 29.700 0.077 0.000 1.040 23 E HN 0.390 nan 8.360 nan 0.000 0.408 24 K N 2.245 122.680 120.400 0.058 0.000 2.173 24 K HA -0.206 4.115 4.320 0.000 0.000 0.207 24 K C 1.098 177.574 176.600 -0.206 0.000 1.046 24 K CA 1.761 57.995 56.287 -0.088 0.000 0.929 24 K CB -0.211 32.142 32.500 -0.244 0.000 0.720 24 K HN 0.476 nan 8.250 nan 0.000 0.453 25 N N -0.441 118.171 118.700 -0.147 0.000 2.104 25 N HA -0.159 4.581 4.740 0.000 0.000 0.190 25 N C 1.472 176.823 175.510 -0.265 0.000 1.024 25 N CA 1.636 54.590 53.050 -0.161 0.000 0.853 25 N CB -0.206 38.238 38.487 -0.073 0.000 1.008 25 N HN 0.279 nan 8.380 nan 0.000 0.424 26 S N -0.445 115.099 115.700 -0.260 0.000 2.528 26 S HA -0.020 4.450 4.470 0.000 0.000 0.219 26 S C 0.303 174.740 174.600 -0.272 0.000 0.985 26 S CA 0.099 58.221 58.200 -0.130 0.000 0.914 26 S CB -0.456 62.775 63.200 0.052 0.000 0.776 26 S HN 0.632 nan 8.310 nan 0.000 0.526 27 H N -1.555 117.247 119.070 -0.446 0.000 2.535 27 H HA 0.541 5.097 4.556 0.000 0.000 0.232 27 H C -2.572 172.120 175.328 -1.061 0.000 1.405 27 H CA -1.879 53.488 56.048 -1.135 0.000 1.224 27 H CB -0.161 29.164 29.762 -0.727 0.000 1.763 27 H HN 0.106 nan 8.280 nan 0.000 0.529 28 P HA -0.164 nan 4.420 nan 0.000 0.221 28 P C 0.841 177.991 177.300 -0.249 0.000 1.145 28 P CA 1.177 64.014 63.100 -0.438 0.000 0.795 28 P CB -0.054 31.506 31.700 -0.234 0.000 0.775 29 W N -0.874 120.500 121.300 0.123 0.000 3.003 29 W HA 0.273 4.933 4.660 0.000 0.000 0.257 29 W C 0.489 177.084 176.519 0.127 0.000 1.308 29 W CA -0.504 56.905 57.345 0.107 0.000 1.529 29 W CB -1.253 28.254 29.460 0.078 0.000 1.115 29 W HN 0.001 nan 8.180 nan 0.000 0.659 30 Q N 2.611 122.528 119.800 0.195 0.000 2.286 30 Q HA 0.258 4.598 4.340 0.000 0.000 0.267 30 Q C -0.495 175.635 176.000 0.215 0.000 1.028 30 Q CA 0.267 56.224 55.803 0.257 0.000 0.901 30 Q CB 1.149 29.945 28.738 0.096 0.000 1.183 30 Q HN -0.055 nan 8.270 nan 0.000 0.392 31 V N 2.986 123.037 119.914 0.228 0.000 2.617 31 V HA 0.772 4.892 4.120 0.000 0.000 0.298 31 V C -0.211 176.038 176.094 0.260 0.000 1.048 31 V CA -0.600 61.840 62.300 0.234 0.000 0.964 31 V CB 1.495 33.431 31.823 0.189 0.000 1.004 31 V HN 0.876 nan 8.190 nan 0.000 0.466 32 A N 5.334 128.370 122.820 0.359 0.000 2.273 32 A HA 0.797 5.117 4.320 0.000 0.000 0.315 32 A C -0.635 177.206 177.584 0.429 0.000 1.256 32 A CA -0.418 51.899 52.037 0.466 0.000 0.851 32 A CB 0.168 19.562 19.000 0.657 0.000 1.172 32 A HN 0.744 nan 8.150 nan 0.000 0.508 33 I N 2.411 123.025 120.570 0.072 0.000 2.377 33 I HA 0.364 4.535 4.170 0.000 0.000 0.293 33 I C -0.944 175.027 176.117 -0.243 0.000 0.987 33 I CA -0.460 60.871 61.300 0.052 0.000 1.185 33 I CB 1.253 39.243 38.000 -0.017 0.000 1.341 33 I HN 0.643 nan 8.210 nan 0.000 0.455 34 Y N 3.770 124.069 120.300 -0.002 0.000 2.446 34 Y HA 0.464 5.014 4.550 0.000 0.000 0.338 34 Y C -0.184 175.759 175.900 0.071 0.000 1.055 34 Y CA -0.655 57.443 58.100 -0.003 0.000 1.101 34 Y CB 1.571 40.149 38.460 0.197 0.000 1.221 34 Y HN 0.484 nan 8.280 nan 0.000 0.460 35 H N 1.553 120.689 119.070 0.109 0.000 2.489 35 H HA 0.346 4.902 4.556 0.000 0.000 0.343 35 H C -1.076 174.346 175.328 0.158 0.000 1.086 35 H CA -1.300 54.742 56.048 -0.010 0.000 1.198 35 H CB 1.095 30.841 29.762 -0.026 0.000 1.490 35 H HN 0.640 nan 8.280 nan 0.000 0.504 39 S N 1.485 117.441 115.700 0.427 0.000 2.500 39 S HA 0.629 5.099 4.470 0.000 0.000 0.301 39 S C -0.598 174.070 174.600 0.112 0.000 1.092 39 S CA -0.600 57.804 58.200 0.340 0.000 1.030 39 S CB 1.059 64.390 63.200 0.219 0.000 1.031 39 S HN 0.399 nan 8.310 nan 0.000 0.483 40 F N 3.485 123.294 119.950 -0.234 0.000 2.580 40 F HA -0.030 4.497 4.527 0.000 0.000 0.398 40 F C 1.305 176.896 175.800 -0.348 0.000 1.023 40 F CA 1.084 58.677 58.000 -0.679 0.000 1.188 40 F CB 0.455 39.184 39.000 -0.452 0.000 1.005 40 F HN 0.597 nan 8.300 nan 0.000 0.546 41 Q N 4.078 123.052 119.800 -1.377 0.000 2.619 41 Q HA 0.261 4.601 4.340 0.000 0.000 0.195 41 Q C -0.164 175.269 176.000 -0.945 0.000 0.910 41 Q CA 0.710 55.932 55.803 -0.968 0.000 0.862 41 Q CB 0.528 28.652 28.738 -1.024 0.000 1.123 41 Q HN 0.652 nan 8.270 nan 0.000 0.636 42 c N -0.581 117.443 118.600 -0.960 0.000 3.108 42 c HA 0.835 5.405 4.570 0.000 0.000 0.321 42 c C 0.617 174.539 174.090 -0.280 0.000 1.357 42 c CA -0.795 55.265 56.329 -0.447 0.000 1.562 42 c CB 1.262 43.612 42.510 -0.265 0.000 2.003 42 c HN 0.605 nan 8.230 nan 0.000 0.460 43 G N -0.478 108.325 108.800 0.005 0.000 2.535 43 G HA2 0.698 4.658 3.960 0.000 0.000 0.303 43 G HA3 0.698 4.658 3.960 0.000 0.000 0.303 43 G C -0.301 174.628 174.900 0.048 0.000 1.237 43 G CA 0.225 45.386 45.100 0.103 0.000 0.986 43 G HN 1.306 nan 8.290 nan 0.000 0.494 44 G N -2.587 106.272 108.800 0.098 0.000 2.608 44 G HA2 0.581 4.541 3.960 0.000 0.000 0.291 44 G HA3 0.581 4.541 3.960 0.000 0.000 0.291 44 G C -1.946 173.042 174.900 0.147 0.000 1.425 44 G CA -0.361 44.790 45.100 0.086 0.000 0.787 44 G HN 1.118 nan 8.290 nan 0.000 0.484 45 V N 0.350 120.344 119.914 0.132 0.000 2.686 45 V HA 0.447 4.567 4.120 0.000 0.000 0.306 45 V C -0.487 175.697 176.094 0.151 0.000 1.065 45 V CA -0.781 61.629 62.300 0.183 0.000 0.894 45 V CB 1.703 33.599 31.823 0.121 0.000 1.004 45 V HN 0.775 nan 8.190 nan 0.000 0.424 46 L N 5.733 127.070 121.223 0.190 0.000 2.565 46 L HA 0.190 4.530 4.340 0.000 0.000 0.275 46 L C 1.090 178.034 176.870 0.124 0.000 1.137 46 L CA 0.680 55.607 54.840 0.144 0.000 0.915 46 L CB 1.033 43.186 42.059 0.157 0.000 1.232 46 L HN 0.661 nan 8.230 nan 0.000 0.473 47 V N 1.928 121.903 119.914 0.102 0.000 2.725 47 V HA 0.253 4.373 4.120 0.000 0.000 0.247 47 V C 0.765 176.900 176.094 0.068 0.000 1.058 47 V CA 0.498 62.836 62.300 0.064 0.000 1.080 47 V CB -0.934 30.903 31.823 0.023 0.000 0.713 47 V HN 0.853 nan 8.190 nan 0.000 0.465 48 N N -0.565 118.205 118.700 0.117 0.000 2.367 48 N HA 0.437 5.177 4.740 0.000 0.000 0.278 48 N C -2.729 172.846 175.510 0.109 0.000 1.117 48 N CA -1.273 51.856 53.050 0.130 0.000 0.867 48 N CB 2.447 41.065 38.487 0.218 0.000 1.649 48 N HN -0.238 nan 8.380 nan 0.000 0.479 49 P HA -0.083 nan 4.420 nan 0.000 0.226 49 P C -0.091 177.139 177.300 -0.115 0.000 1.146 49 P CA 1.341 64.428 63.100 -0.022 0.000 0.773 49 P CB 0.178 31.872 31.700 -0.010 0.000 0.772 50 K N -3.056 117.309 120.400 -0.059 0.000 2.355 50 K HA 0.100 4.420 4.320 0.000 0.000 0.198 50 K C -0.188 176.147 176.600 -0.441 0.000 1.039 50 K CA 0.061 56.186 56.287 -0.270 0.000 1.075 50 K CB 0.268 32.603 32.500 -0.275 0.000 0.870 50 K HN 0.128 nan 8.250 nan 0.000 0.540 51 W N 0.325 121.555 121.300 -0.116 0.000 2.915 51 W HA 0.428 5.088 4.660 0.000 0.000 0.337 51 W C -0.880 175.595 176.519 -0.074 0.000 1.102 51 W CA -0.742 56.551 57.345 -0.087 0.000 1.224 51 W CB 1.272 30.691 29.460 -0.068 0.000 1.416 51 W HN -0.426 nan 8.180 nan 0.000 0.503 52 V N 4.092 124.115 119.914 0.182 0.000 2.513 52 V HA 0.453 4.574 4.120 0.000 0.000 0.299 52 V C -0.902 175.258 176.094 0.111 0.000 1.035 52 V CA -1.034 61.326 62.300 0.100 0.000 0.889 52 V CB 1.571 33.405 31.823 0.017 0.000 0.988 52 V HN 0.360 nan 8.190 nan 0.000 0.440 53 L N 4.674 125.943 121.223 0.076 0.000 2.296 53 L HA 0.807 5.147 4.340 0.000 0.000 0.286 53 L C 0.020 176.898 176.870 0.014 0.000 1.023 53 L CA 0.971 55.837 54.840 0.043 0.000 0.812 53 L CB 1.650 43.722 42.059 0.022 0.000 1.223 53 L HN 0.854 nan 8.230 nan 0.000 0.421 54 T N 2.876 117.420 114.554 -0.017 0.000 2.654 54 T HA 0.839 5.189 4.350 0.000 0.000 0.289 54 T C -1.112 173.520 174.700 -0.113 0.000 1.062 54 T CA -0.029 62.036 62.100 -0.058 0.000 1.041 54 T CB 1.226 70.053 68.868 -0.069 0.000 1.417 54 T HN 0.792 nan 8.240 nan 0.000 0.510 55 A N 0.353 123.050 122.820 -0.204 0.000 2.316 55 A HA 0.707 5.027 4.320 0.000 0.000 0.284 55 A C 1.339 178.697 177.584 -0.376 0.000 1.115 55 A CA 0.219 52.062 52.037 -0.324 0.000 0.812 55 A CB 0.250 18.925 19.000 -0.541 0.000 1.064 55 A HN 1.129 nan 8.150 nan 0.000 0.489 56 A N 0.814 123.360 122.820 -0.456 0.000 2.168 56 A HA -0.050 4.270 4.320 0.000 0.000 0.215 56 A C 1.563 178.910 177.584 -0.396 0.000 1.152 56 A CA 1.345 53.120 52.037 -0.437 0.000 0.716 56 A CB -0.842 17.796 19.000 -0.604 0.000 0.794 56 A HN 1.016 nan 8.150 nan 0.000 0.465 57 H N -2.438 116.405 119.070 -0.379 0.000 2.556 57 H HA 0.030 4.586 4.556 0.000 0.000 0.268 57 H C 0.924 176.285 175.328 0.056 0.000 0.996 57 H CA 1.023 57.035 56.048 -0.060 0.000 1.157 57 H CB -0.621 29.169 29.762 0.047 0.000 1.355 57 H HN 0.385 nan 8.280 nan 0.000 0.597 58 c N 1.650 120.125 118.600 -0.209 0.000 2.625 58 c HA 0.147 4.717 4.570 0.000 0.000 0.285 58 c C 1.119 175.364 174.090 0.259 0.000 1.279 58 c CA -0.633 55.720 56.329 0.040 0.000 1.698 58 c CB -1.641 40.817 42.510 -0.086 0.000 1.821 58 c HN 0.399 nan 8.230 nan 0.000 0.600 59 K N 2.695 123.181 120.400 0.143 0.000 2.416 59 K HA 0.192 4.512 4.320 0.000 0.000 0.283 59 K C -0.303 176.238 176.600 -0.098 0.000 1.037 59 K CA 0.783 57.149 56.287 0.131 0.000 0.995 59 K CB 0.060 32.623 32.500 0.105 0.000 0.938 59 K HN 0.396 nan 8.250 nan 0.000 0.475 60 N N 1.385 119.845 118.700 -0.401 0.000 2.825 60 N HA 0.191 4.931 4.740 0.000 0.000 0.253 60 N C -1.248 173.782 175.510 -0.800 0.000 1.426 60 N CA -0.609 51.984 53.050 -0.761 0.000 0.851 60 N CB 1.317 38.873 38.487 -1.552 0.000 1.470 60 N HN 0.629 nan 8.380 nan 0.000 0.517 61 D N -0.821 119.238 120.400 -0.568 0.000 2.340 61 D HA 0.080 4.720 4.640 0.000 0.000 0.217 61 D C -0.579 175.428 176.300 -0.487 0.000 1.081 61 D CA 0.157 53.917 54.000 -0.400 0.000 0.842 61 D CB -0.269 40.424 40.800 -0.178 0.000 0.934 61 D HN 0.393 nan 8.370 nan 0.000 0.511 62 N N -0.138 118.065 118.700 -0.828 0.000 2.287 62 N HA 0.238 4.978 4.740 0.000 0.000 0.289 62 N C -1.916 173.112 175.510 -0.804 0.000 1.066 62 N CA -0.308 52.285 53.050 -0.761 0.000 0.841 62 N CB 1.831 39.652 38.487 -1.110 0.000 1.599 62 N HN -0.137 nan 8.380 nan 0.000 0.476 63 Y N 0.434 120.625 120.300 -0.182 0.000 2.534 63 Y HA 0.363 4.913 4.550 0.000 0.000 0.345 63 Y C -0.700 175.166 175.900 -0.057 0.000 1.031 63 Y CA -0.846 57.231 58.100 -0.038 0.000 1.022 63 Y CB 2.068 40.510 38.460 -0.031 0.000 1.292 63 Y HN 0.397 nan 8.280 nan 0.000 0.459 64 E N 1.140 121.464 120.200 0.206 0.000 2.238 64 E HA 0.714 5.065 4.350 0.000 0.000 0.267 64 E C -1.520 175.145 176.600 0.108 0.000 0.887 64 E CA -0.811 55.599 56.400 0.016 0.000 0.769 64 E CB 2.596 32.354 29.700 0.098 0.000 1.187 64 E HN 0.308 nan 8.360 nan 0.000 0.416 65 V N 2.609 122.454 119.914 -0.116 0.000 2.487 65 V HA 0.453 4.573 4.120 0.000 0.000 0.298 65 V C -1.148 174.992 176.094 0.077 0.000 1.028 65 V CA -0.844 61.509 62.300 0.088 0.000 0.860 65 V CB 0.954 32.810 31.823 0.055 0.000 0.991 65 V HN 0.626 nan 8.190 nan 0.000 0.427 66 W N 4.827 126.301 121.300 0.291 0.000 2.573 66 W HA 0.758 5.418 4.660 0.000 0.000 0.326 66 W C -0.507 176.172 176.519 0.267 0.000 1.049 66 W CA -0.416 57.094 57.345 0.275 0.000 1.220 66 W CB 1.638 31.247 29.460 0.248 0.000 1.373 66 W HN 0.312 nan 8.180 nan 0.000 0.507 70 R N -0.450 120.159 120.500 0.183 0.000 2.536 70 R HA 0.665 5.005 4.340 0.000 0.000 0.279 70 R C 0.313 176.720 176.300 0.179 0.000 1.001 70 R CA -0.591 55.579 56.100 0.115 0.000 1.027 70 R CB 1.630 31.946 30.300 0.026 0.000 1.096 70 R HN 0.340 nan 8.270 nan 0.000 0.502 71 H N 0.350 119.448 119.070 0.046 0.000 2.089 71 H HA 0.166 4.722 4.556 0.000 0.000 0.206 71 H C -0.334 174.977 175.328 -0.027 0.000 0.872 71 H CA -0.061 56.021 56.048 0.056 0.000 0.979 71 H CB 0.757 30.597 29.762 0.130 0.000 1.266 71 H HN 0.514 nan 8.280 nan 0.000 0.389 72 N N 1.079 119.900 118.700 0.202 0.000 2.558 72 N HA 0.168 4.908 4.740 0.000 0.000 0.242 72 N C 0.524 176.041 175.510 0.012 0.000 0.979 72 N CA -0.167 52.954 53.050 0.117 0.000 0.931 72 N CB 0.841 39.424 38.487 0.159 0.000 1.122 72 N HN 0.274 nan 8.380 nan 0.000 0.508 73 L N 2.095 123.305 121.223 -0.021 0.000 2.127 73 L HA -0.147 4.193 4.340 0.000 0.000 0.211 73 L C 0.624 177.259 176.870 -0.392 0.000 1.089 73 L CA 1.350 56.059 54.840 -0.218 0.000 0.757 73 L CB -0.234 41.667 42.059 -0.262 0.000 0.899 73 L HN 0.654 nan 8.230 nan 0.000 0.434 74 F N -0.963 118.930 119.950 -0.096 0.000 2.641 74 F HA 0.188 4.715 4.527 0.000 0.000 0.302 74 F C 1.070 176.822 175.800 -0.080 0.000 1.098 74 F CA -0.211 57.739 58.000 -0.084 0.000 1.318 74 F CB 0.277 39.242 39.000 -0.058 0.000 1.035 74 F HN 0.012 nan 8.300 nan 0.000 0.551 75 E N 1.034 121.245 120.200 0.018 0.000 2.195 75 E HA 0.119 4.469 4.350 0.000 0.000 0.271 75 E C -0.427 176.123 176.600 -0.085 0.000 0.923 75 E CA -0.643 55.749 56.400 -0.013 0.000 0.790 75 E CB 0.883 30.588 29.700 0.009 0.000 1.155 75 E HN 0.124 nan 8.360 nan 0.000 0.402 76 N N 3.707 122.362 118.700 -0.075 0.000 2.498 76 N HA -0.039 4.701 4.740 0.000 0.000 0.277 76 N C -0.751 174.715 175.510 -0.073 0.000 1.208 76 N CA -0.026 52.966 53.050 -0.097 0.000 1.029 76 N CB 0.359 38.806 38.487 -0.066 0.000 1.403 76 N HN 0.399 nan 8.380 nan 0.000 0.500 77 E N 1.421 121.565 120.200 -0.093 0.000 2.354 77 E HA -0.008 4.342 4.350 0.000 0.000 0.269 77 E C 0.706 177.296 176.600 -0.017 0.000 1.036 77 E CA -0.091 56.280 56.400 -0.048 0.000 0.876 77 E CB 0.925 30.600 29.700 -0.042 0.000 1.009 77 E HN 0.602 nan 8.360 nan 0.000 0.416 78 N N 1.198 119.896 118.700 -0.003 0.000 2.368 78 N HA -0.122 4.618 4.740 0.000 0.000 0.176 78 N C 1.356 176.885 175.510 0.031 0.000 1.021 78 N CA 0.995 54.051 53.050 0.010 0.000 0.888 78 N CB 0.303 38.789 38.487 -0.001 0.000 0.995 78 N HN 0.536 nan 8.380 nan 0.000 0.437 79 T N -1.543 113.031 114.554 0.033 0.000 3.007 79 T HA 0.171 4.521 4.350 0.000 0.000 0.270 79 T C 0.807 175.566 174.700 0.098 0.000 1.107 79 T CA 0.169 62.299 62.100 0.051 0.000 1.118 79 T CB -0.202 68.687 68.868 0.034 0.000 0.889 79 T HN 0.239 nan 8.240 nan 0.000 0.506 80 A N 1.348 124.239 122.820 0.119 0.000 2.477 80 A HA 0.480 4.800 4.320 0.000 0.000 0.246 80 A C 0.071 177.812 177.584 0.261 0.000 1.078 80 A CA -0.442 51.729 52.037 0.223 0.000 0.770 80 A CB 0.160 19.278 19.000 0.197 0.000 1.011 80 A HN 0.620 nan 8.150 nan 0.000 0.494 81 Q N 0.775 120.754 119.800 0.299 0.000 2.321 81 Q HA 0.439 4.779 4.340 0.000 0.000 0.270 81 Q C -1.518 174.371 176.000 -0.185 0.000 1.032 81 Q CA -0.185 55.644 55.803 0.043 0.000 0.784 81 Q CB 2.672 31.471 28.738 0.103 0.000 1.264 81 Q HN 0.733 nan 8.270 nan 0.000 0.448 82 F N 3.038 122.448 119.950 -0.901 0.000 2.410 82 F HA 0.542 5.069 4.527 0.000 0.000 0.349 82 F C -1.220 173.814 175.800 -1.275 0.000 1.117 82 F CA -0.561 56.623 58.000 -1.360 0.000 1.104 82 F CB 0.540 38.691 39.000 -1.415 0.000 1.122 82 F HN 0.455 nan 8.300 nan 0.000 0.483 83 F N 2.920 122.346 119.950 -0.873 0.000 2.593 83 F HA 0.690 5.217 4.527 0.000 0.000 0.320 83 F C 0.481 175.785 175.800 -0.827 0.000 1.060 83 F CA -0.912 56.683 58.000 -0.676 0.000 0.940 83 F CB 1.860 40.645 39.000 -0.359 0.000 1.268 83 F HN 0.490 nan 8.300 nan 0.000 0.475 84 G N 0.060 108.651 108.800 -0.349 0.000 2.489 84 G HA2 0.595 4.556 3.960 0.000 0.000 0.327 84 G HA3 0.595 4.556 3.960 0.000 0.000 0.327 84 G C -1.730 173.079 174.900 -0.151 0.000 1.189 84 G CA -0.920 44.013 45.100 -0.278 0.000 0.962 84 G HN 0.762 nan 8.290 nan 0.000 0.486 85 V N -0.412 119.431 119.914 -0.119 0.000 2.495 85 V HA 0.705 4.825 4.120 0.000 0.000 0.298 85 V C 0.657 176.691 176.094 -0.100 0.000 1.031 85 V CA 0.296 62.516 62.300 -0.134 0.000 0.871 85 V CB 1.723 33.433 31.823 -0.189 0.000 0.988 85 V HN 0.833 nan 8.190 nan 0.000 0.432 86 T N 3.485 117.958 114.554 -0.136 0.000 3.037 86 T HA 0.618 4.968 4.350 0.000 0.000 0.251 86 T C 0.454 175.093 174.700 -0.101 0.000 1.079 86 T CA 0.862 62.899 62.100 -0.105 0.000 1.067 86 T CB -0.181 68.620 68.868 -0.112 0.000 0.948 86 T HN 1.804 nan 8.240 nan 0.000 0.496 87 A N 1.383 124.121 122.820 -0.136 0.000 2.608 87 A HA 0.607 4.927 4.320 0.000 0.000 0.292 87 A C -2.018 175.409 177.584 -0.261 0.000 1.066 87 A CA -0.754 51.163 52.037 -0.199 0.000 0.676 87 A CB 1.259 20.152 19.000 -0.177 0.000 1.277 87 A HN 0.448 nan 8.150 nan 0.000 0.413 88 D N -0.415 119.744 120.400 -0.403 0.000 2.738 88 D HA 0.627 5.267 4.640 0.000 0.000 0.237 88 D C -1.503 174.417 176.300 -0.634 0.000 1.123 88 D CA -0.413 53.384 54.000 -0.339 0.000 0.856 88 D CB 1.207 41.932 40.800 -0.124 0.000 1.552 88 D HN 0.225 nan 8.370 nan 0.000 0.480 89 F N 1.124 121.124 119.950 0.083 0.000 2.453 89 F HA 0.302 4.829 4.527 0.000 0.000 0.358 89 F C -1.885 173.948 175.800 0.054 0.000 1.129 89 F CA -1.473 56.572 58.000 0.075 0.000 1.200 89 F CB 1.018 40.073 39.000 0.091 0.000 1.431 89 F HN -0.041 nan 8.300 nan 0.000 0.503 90 P HA -0.017 nan 4.420 nan 0.000 0.268 90 P C -0.233 177.166 177.300 0.165 0.000 1.205 90 P CA -0.073 63.109 63.100 0.136 0.000 0.771 90 P CB 0.557 32.340 31.700 0.138 0.000 0.858 91 H N 4.554 123.696 119.070 0.120 0.000 2.975 91 H HA 0.027 4.583 4.556 0.000 0.000 0.303 91 H C -1.309 174.112 175.328 0.155 0.000 1.023 91 H CA -1.229 54.893 56.048 0.124 0.000 1.473 91 H CB 0.711 30.536 29.762 0.106 0.000 1.498 91 H HN 0.207 nan 8.280 nan 0.000 0.549 92 P HA -0.134 nan 4.420 nan 0.000 0.218 92 P C 1.366 178.753 177.300 0.145 0.000 1.146 92 P CA 1.593 64.674 63.100 -0.033 0.000 0.820 92 P CB -0.052 31.565 31.700 -0.138 0.000 0.778 93 G N -1.370 107.670 108.800 0.401 0.000 2.511 93 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 93 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 93 G C 0.493 175.555 174.900 0.269 0.000 1.133 93 G CA -0.402 44.920 45.100 0.370 0.000 0.792 93 G HN 0.257 nan 8.290 nan 0.000 0.539 94 F N 2.524 122.611 119.950 0.228 0.000 2.588 94 F HA 0.396 4.923 4.527 0.000 0.000 0.367 94 F C 0.644 176.501 175.800 0.095 0.000 1.228 94 F CA 0.209 58.291 58.000 0.137 0.000 1.289 94 F CB -0.242 38.843 39.000 0.141 0.000 1.738 94 F HN 0.082 nan 8.300 nan 0.000 0.680 95 S N 0.000 115.660 115.700 -0.067 0.000 2.498 95 S HA 0.000 4.470 4.470 0.000 0.000 0.327 95 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 95 S CB 0.000 63.201 63.200 0.001 0.000 0.593 95 S HN 0.000 nan 8.310 nan 0.000 0.517