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 2bcc_1_G DATA FIRST_RESID 2 DATA SEQUENCE RQFGHLTRVR HLITYSLSPF EQRPFPHYFS KGVPNVWRRL RACILRVAPP DATA SEQUENCE FLAFYLLYTW GTQEFEKSKR KNPAAYVN 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 R HA 0.000 nan 4.340 nan 0.000 0.000 2 R C 0.000 176.234 176.300 -0.110 0.000 0.000 2 R CA 0.000 56.062 56.100 -0.064 0.000 0.000 2 R CB 0.000 30.263 30.300 -0.062 0.000 0.000 3 Q N 1.056 120.806 119.800 -0.082 0.000 2.364 3 Q HA 0.946 5.286 4.340 -0.000 0.000 0.204 3 Q C -0.494 175.475 176.000 -0.051 0.000 1.002 3 Q CA -0.487 55.250 55.803 -0.111 0.000 1.012 3 Q CB 0.594 29.312 28.738 -0.032 0.000 1.188 3 Q HN 0.940 nan 8.270 nan 0.000 0.522 4 F N 0.196 120.143 119.950 -0.004 0.000 2.404 4 F HA 0.557 5.084 4.527 -0.000 0.000 0.345 4 F C 1.436 177.232 175.800 -0.006 0.000 1.110 4 F CA 0.162 58.159 58.000 -0.005 0.000 1.130 4 F CB 1.338 40.336 39.000 -0.005 0.000 1.129 4 F HN 0.901 nan 8.300 nan 0.000 0.500 5 G N 1.243 110.187 108.800 0.240 0.000 2.211 5 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.201 5 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.201 5 G C 0.058 175.002 174.900 0.073 0.000 0.997 5 G CA 0.037 45.195 45.100 0.098 0.000 0.652 5 G HN 1.415 nan 8.290 nan 0.000 0.500 6 H N -0.513 118.612 119.070 0.092 0.000 2.790 6 H HA 0.765 5.321 4.556 -0.000 0.000 0.232 6 H C 1.209 176.570 175.328 0.055 0.000 1.313 6 H CA 0.486 56.567 56.048 0.055 0.000 1.011 6 H CB -0.056 29.729 29.762 0.038 0.000 2.105 6 H HN 0.207 nan 8.280 nan 0.000 0.580 7 L N -0.253 121.015 121.223 0.075 0.000 2.349 7 L HA 0.538 4.878 4.340 -0.000 0.000 0.200 7 L C 1.415 178.308 176.870 0.039 0.000 1.064 7 L CA 2.081 56.961 54.840 0.066 0.000 0.821 7 L CB -0.335 41.794 42.059 0.116 0.000 1.027 7 L HN 0.850 nan 8.230 nan 0.000 0.476 8 T N -0.899 113.673 114.554 0.031 0.000 2.769 8 T HA 0.532 4.882 4.350 -0.000 0.000 0.306 8 T C -0.476 174.221 174.700 -0.005 0.000 1.400 8 T CA -0.599 61.507 62.100 0.011 0.000 1.007 8 T CB 1.433 nan 68.868 nan 0.000 1.392 8 T HN -0.147 nan 8.240 nan 0.000 0.500 9 R N 1.735 122.226 120.500 -0.015 0.000 2.287 9 R HA 0.614 4.954 4.340 -0.000 0.000 0.327 9 R C -1.374 174.897 176.300 -0.048 0.000 1.109 9 R CA -0.180 55.901 56.100 -0.032 0.000 1.013 9 R CB -0.292 29.989 30.300 -0.031 0.000 1.126 9 R HN 0.452 nan 8.270 nan 0.000 0.503 10 V N 5.393 125.271 119.914 -0.060 0.000 2.495 10 V HA 0.592 4.712 4.120 -0.000 0.000 0.298 10 V C 0.064 176.080 176.094 -0.130 0.000 1.031 10 V CA -0.762 61.493 62.300 -0.076 0.000 0.871 10 V CB 1.824 33.614 31.823 -0.054 0.000 0.988 10 V HN 0.686 nan 8.190 nan 0.000 0.432 11 R N 1.904 122.286 120.500 -0.196 0.000 2.621 11 R HA 0.578 4.918 4.340 -0.000 0.000 0.284 11 R C -0.490 175.605 176.300 -0.342 0.000 0.998 11 R CA -0.933 54.928 56.100 -0.398 0.000 0.895 11 R CB 1.393 31.250 30.300 -0.739 0.000 1.195 11 R HN 1.016 nan 8.270 nan 0.000 0.450 12 H N 0.988 120.046 119.070 -0.019 0.000 2.931 12 H HA -0.148 4.408 4.556 -0.000 0.000 0.290 12 H C -0.976 174.338 175.328 -0.022 0.000 1.264 12 H CA 0.062 56.099 56.048 -0.018 0.000 1.140 12 H CB -1.217 28.540 29.762 -0.008 0.000 1.343 12 H HN 0.239 nan 8.280 nan 0.000 0.403 13 L N 1.586 122.838 121.223 0.048 0.000 2.325 13 L HA 0.576 4.916 4.340 -0.000 0.000 0.281 13 L C 0.289 177.130 176.870 -0.047 0.000 1.004 13 L CA -0.663 54.181 54.840 0.007 0.000 0.823 13 L CB 1.750 43.801 42.059 -0.013 0.000 1.236 13 L HN 0.141 nan 8.230 nan 0.000 0.415 14 I N 2.370 122.892 120.570 -0.080 0.000 2.493 14 I HA 0.533 4.702 4.170 -0.000 0.000 0.298 14 I C 0.177 176.093 176.117 -0.334 0.000 0.998 14 I CA -0.380 60.776 61.300 -0.239 0.000 1.137 14 I CB 2.377 40.216 38.000 -0.268 0.000 1.310 14 I HN 0.606 nan 8.210 nan 0.000 0.445 15 T N 1.485 115.753 114.554 -0.476 0.000 2.906 15 T HA 0.687 5.037 4.350 -0.000 0.000 0.295 15 T C -1.276 173.113 174.700 -0.517 0.000 1.061 15 T CA -0.736 61.164 62.100 -0.334 0.000 1.000 15 T CB 1.661 70.452 68.868 -0.128 0.000 1.103 15 T HN 0.325 nan 8.240 nan 0.000 0.486 16 Y N -0.079 120.221 120.300 0.001 0.000 2.386 16 Y HA 0.722 5.272 4.550 -0.000 0.000 0.334 16 Y C 0.092 175.993 175.900 0.002 0.000 1.002 16 Y CA -0.924 57.177 58.100 0.001 0.000 1.068 16 Y CB 2.428 40.890 38.460 0.002 0.000 1.203 16 Y HN 0.881 nan 8.280 nan 0.000 0.443 17 S N 3.054 118.828 115.700 0.124 0.000 2.627 17 S HA 0.815 5.285 4.470 -0.000 0.000 0.283 17 S C -1.291 173.347 174.600 0.063 0.000 1.127 17 S CA -0.986 57.259 58.200 0.075 0.000 0.863 17 S CB 1.797 65.020 63.200 0.038 0.000 1.121 17 S HN 0.494 nan 8.310 nan 0.000 0.479 18 L N 1.302 122.551 121.223 0.044 0.000 2.386 18 L HA 0.554 4.894 4.340 -0.000 0.000 0.271 18 L C 0.316 177.202 176.870 0.026 0.000 0.993 18 L CA -0.865 53.998 54.840 0.038 0.000 0.819 18 L CB 1.925 44.004 42.059 0.033 0.000 1.294 18 L HN 0.718 nan 8.230 nan 0.000 0.414 19 S N 3.634 119.361 115.700 0.045 0.000 2.643 19 S HA 0.010 4.480 4.470 -0.000 0.000 0.310 19 S C -1.018 173.574 174.600 -0.014 0.000 1.253 19 S CA -0.610 57.621 58.200 0.052 0.000 1.047 19 S CB 0.511 63.800 63.200 0.150 0.000 0.767 19 S HN 0.583 nan 8.310 nan 0.000 0.498 20 P HA -0.103 nan 4.420 nan 0.000 0.221 20 P C 0.816 177.951 177.300 -0.275 0.000 1.145 20 P CA 1.301 64.242 63.100 -0.264 0.000 0.795 20 P CB -0.109 31.336 31.700 -0.424 0.000 0.775 21 F N 0.088 120.058 119.950 0.033 0.000 2.615 21 F HA 0.081 4.608 4.527 -0.000 0.000 0.297 21 F C 2.375 178.183 175.800 0.013 0.000 1.124 21 F CA 0.729 58.748 58.000 0.031 0.000 1.451 21 F CB -0.708 38.309 39.000 0.027 0.000 1.103 21 F HN -0.078 nan 8.300 nan 0.000 0.569 22 E N -0.065 120.223 120.200 0.146 0.000 2.400 22 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 22 E C 0.807 177.419 176.600 0.019 0.000 1.012 22 E CA 0.092 56.540 56.400 0.080 0.000 0.875 22 E CB 0.200 29.941 29.700 0.069 0.000 0.859 22 E HN 0.560 nan 8.360 nan 0.000 0.498 23 Q N -0.448 119.351 119.800 -0.003 0.000 2.990 23 Q HA 0.425 4.765 4.340 -0.000 0.000 0.255 23 Q C -0.536 175.409 176.000 -0.092 0.000 1.040 23 Q CA -1.130 54.645 55.803 -0.046 0.000 0.897 23 Q CB 0.900 29.622 28.738 -0.027 0.000 1.429 23 Q HN -0.080 nan 8.270 nan 0.000 0.497 24 R N -0.186 120.227 120.500 -0.145 0.000 2.422 24 R HA 0.347 4.687 4.340 -0.000 0.000 0.307 24 R C -2.371 173.939 176.300 0.018 0.000 1.004 24 R CA -1.814 54.140 56.100 -0.243 0.000 0.882 24 R CB 1.403 31.251 30.300 -0.754 0.000 1.164 24 R HN 0.418 nan 8.270 nan 0.000 0.489 25 P HA -0.217 nan 4.420 nan 0.000 0.217 25 P C 0.798 178.302 177.300 0.339 0.000 1.148 25 P CA 1.076 64.319 63.100 0.239 0.000 0.828 25 P CB -0.015 31.806 31.700 0.202 0.000 0.783 26 F N 1.078 121.047 119.950 0.033 0.000 2.077 26 F HA -0.246 4.281 4.527 -0.000 0.000 0.292 26 F C 0.048 175.934 175.800 0.143 0.000 1.120 26 F CA 2.291 60.341 58.000 0.084 0.000 1.246 26 F CB -2.828 36.237 39.000 0.109 0.000 0.941 26 F HN 0.177 nan 8.300 nan 0.000 0.514 27 P HA -0.262 nan 4.420 nan 0.000 0.297 27 P C -0.480 176.732 177.300 -0.148 0.000 1.364 27 P CA 1.103 64.251 63.100 0.081 0.000 1.246 27 P CB -0.836 30.941 31.700 0.129 0.000 0.812 28 H N 0.439 119.468 119.070 -0.069 0.000 2.432 28 H HA 0.341 4.897 4.556 -0.000 0.000 0.226 28 H C -0.120 175.087 175.328 -0.201 0.000 1.634 28 H CA -0.269 55.624 56.048 -0.259 0.000 1.253 28 H CB -1.215 28.467 29.762 -0.133 0.000 1.584 28 H HN 0.264 nan 8.280 nan 0.000 0.545 29 Y N -1.179 119.287 120.300 0.277 0.000 2.397 29 Y HA 0.203 4.753 4.550 -0.000 0.000 0.335 29 Y C 0.661 176.932 175.900 0.618 0.000 1.213 29 Y CA -1.001 57.335 58.100 0.393 0.000 1.391 29 Y CB 0.168 38.883 38.460 0.424 0.000 1.293 29 Y HN 0.214 nan 8.280 nan 0.000 0.557 30 F N -1.528 118.519 119.950 0.162 0.000 2.531 30 F HA -0.420 4.107 4.527 -0.000 0.000 0.698 30 F C 2.069 177.885 175.800 0.028 0.000 0.488 30 F CA 1.550 59.611 58.000 0.102 0.000 0.830 30 F CB -1.931 37.149 39.000 0.133 0.000 1.678 30 F HN 0.529 nan 8.300 nan 0.000 0.267 31 S N -0.341 115.468 115.700 0.181 0.000 2.335 31 S HA 0.016 4.486 4.470 -0.000 0.000 0.216 31 S C 2.175 176.789 174.600 0.023 0.000 1.032 31 S CA 2.546 60.775 58.200 0.049 0.000 1.000 31 S CB -0.404 62.758 63.200 -0.064 0.000 0.928 31 S HN 0.700 nan 8.310 nan 0.000 0.434 32 K N 0.733 121.159 120.400 0.042 0.000 2.474 32 K HA 0.499 4.819 4.320 -0.000 0.000 0.202 32 K C 1.832 178.484 176.600 0.086 0.000 1.248 32 K CA 0.695 57.007 56.287 0.043 0.000 0.946 32 K CB -1.281 31.231 32.500 0.020 0.000 1.102 32 K HN 0.332 nan 8.250 nan 0.000 0.541 33 G N 1.300 110.181 108.800 0.135 0.000 2.996 33 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.201 33 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.201 33 G C 1.638 176.618 174.900 0.133 0.000 1.415 33 G CA 2.142 47.346 45.100 0.174 0.000 0.789 33 G HN 0.432 nan 8.290 nan 0.000 0.722 34 V N 2.437 122.423 119.914 0.120 0.000 2.453 34 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 34 V C 0.336 176.472 176.094 0.070 0.000 1.068 34 V CA 2.275 64.607 62.300 0.054 0.000 1.070 34 V CB -1.377 30.396 31.823 -0.084 0.000 0.664 34 V HN 0.331 nan 8.190 nan 0.000 0.461 35 P HA -0.131 nan 4.420 nan 0.000 0.215 35 P C 1.587 178.968 177.300 0.136 0.000 1.157 35 P CA 1.470 64.621 63.100 0.086 0.000 0.874 35 P CB -0.108 31.624 31.700 0.053 0.000 0.790 36 N N -0.719 118.040 118.700 0.099 0.000 2.120 36 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 36 N C 1.730 177.287 175.510 0.078 0.000 1.024 36 N CA 1.092 54.190 53.050 0.081 0.000 0.852 36 N CB -0.785 37.738 38.487 0.060 0.000 1.003 36 N HN -0.041 nan 8.380 nan 0.000 0.424 37 V N 1.251 121.220 119.914 0.092 0.000 2.231 37 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 37 V C 2.174 178.315 176.094 0.078 0.000 1.058 37 V CA 1.792 64.139 62.300 0.078 0.000 1.022 37 V CB -0.780 31.102 31.823 0.097 0.000 0.640 37 V HN 0.538 nan 8.190 nan 0.000 0.445 38 W N 1.221 122.513 121.300 -0.013 0.000 2.358 38 W HA -0.190 4.470 4.660 -0.000 0.000 0.303 38 W C 2.616 179.128 176.519 -0.012 0.000 1.208 38 W CA 1.985 59.320 57.345 -0.016 0.000 1.274 38 W CB -0.376 29.070 29.460 -0.024 0.000 1.138 38 W HN 0.175 nan 8.180 nan 0.000 0.515 39 R N 0.755 121.291 120.500 0.060 0.000 2.316 39 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 39 R C 2.060 178.288 176.300 -0.121 0.000 1.137 39 R CA 1.287 57.382 56.100 -0.008 0.000 1.012 39 R CB -0.045 30.285 30.300 0.051 0.000 0.859 39 R HN 0.298 nan 8.270 nan 0.000 0.474 40 R N -0.951 119.454 120.500 -0.157 0.000 2.164 40 R HA 0.038 4.378 4.340 -0.000 0.000 0.198 40 R C 2.106 178.261 176.300 -0.243 0.000 1.028 40 R CA -0.214 55.793 56.100 -0.156 0.000 1.083 40 R CB -0.447 29.803 30.300 -0.083 0.000 1.026 40 R HN 0.089 nan 8.270 nan 0.000 0.514 41 L N 2.081 123.102 121.223 -0.337 0.000 1.971 41 L HA -0.097 4.243 4.340 -0.000 0.000 0.215 41 L C 0.871 177.447 176.870 -0.490 0.000 1.072 41 L CA 1.840 56.443 54.840 -0.394 0.000 0.758 41 L CB -0.714 41.027 42.059 -0.529 0.000 0.889 41 L HN 0.027 nan 8.230 nan 0.000 0.433 42 R N -0.613 119.418 120.500 -0.781 0.000 2.325 42 R HA 0.358 4.698 4.340 -0.000 0.000 0.323 42 R C 0.232 176.333 176.300 -0.331 0.000 1.177 42 R CA 0.805 56.539 56.100 -0.609 0.000 1.018 42 R CB -0.026 29.788 30.300 -0.811 0.000 1.070 42 R HN 0.517 nan 8.270 nan 0.000 0.495 43 A N 2.177 124.864 122.820 -0.221 0.000 2.425 43 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 43 A C 0.625 178.136 177.584 -0.122 0.000 2.870 43 A CA -0.149 51.804 52.037 -0.140 0.000 1.554 43 A CB -0.654 18.269 19.000 -0.127 0.000 0.261 43 A HN 0.643 nan 8.150 nan 0.000 0.535 44 C N -0.625 118.587 119.300 -0.146 0.000 4.100 44 C HA 0.443 4.903 4.460 -0.000 0.000 0.393 44 C C 2.564 177.474 174.990 -0.134 0.000 1.619 44 C CA 0.652 59.595 59.018 -0.125 0.000 1.976 44 C CB 0.099 27.771 27.740 -0.113 0.000 2.992 44 C HN 0.942 nan 8.230 nan 0.000 0.694 45 I N 0.559 121.035 120.570 -0.158 0.000 2.315 45 I HA -0.079 4.091 4.170 -0.000 0.000 0.251 45 I C 1.901 177.953 176.117 -0.109 0.000 1.125 45 I CA 2.138 63.354 61.300 -0.140 0.000 1.392 45 I CB -0.979 36.921 38.000 -0.168 0.000 1.065 45 I HN 0.464 nan 8.210 nan 0.000 0.424 46 L N -1.565 119.596 121.223 -0.102 0.000 2.558 46 L HA 0.076 4.416 4.340 -0.000 0.000 0.225 46 L C 2.640 179.462 176.870 -0.081 0.000 1.128 46 L CA 0.501 55.294 54.840 -0.077 0.000 0.868 46 L CB -0.322 41.701 42.059 -0.061 0.000 1.006 46 L HN 0.430 nan 8.230 nan 0.000 0.454 47 R N -1.445 118.995 120.500 -0.100 0.000 2.195 47 R HA 0.075 4.415 4.340 -0.000 0.000 0.197 47 R C 1.992 178.203 176.300 -0.148 0.000 0.990 47 R CA 0.260 56.297 56.100 -0.105 0.000 1.048 47 R CB 0.405 30.649 30.300 -0.094 0.000 0.997 47 R HN 0.076 nan 8.270 nan 0.000 0.502 48 V N 0.554 120.359 119.914 -0.182 0.000 2.326 48 V HA -0.013 4.106 4.120 -0.000 0.000 0.238 48 V C 2.278 178.161 176.094 -0.351 0.000 1.038 48 V CA 1.720 63.841 62.300 -0.298 0.000 1.032 48 V CB -0.429 31.230 31.823 -0.274 0.000 0.675 48 V HN 0.306 nan 8.190 nan 0.000 0.467 49 A N 1.508 124.209 122.820 -0.199 0.000 1.896 49 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 49 A C 0.631 178.181 177.584 -0.056 0.000 1.206 49 A CA 2.574 54.556 52.037 -0.092 0.000 0.647 49 A CB -2.259 16.720 19.000 -0.035 0.000 0.828 49 A HN 0.553 nan 8.150 nan 0.000 0.455 50 P HA -0.238 nan 4.420 nan 0.000 0.216 50 P C -1.228 176.076 177.300 0.006 0.000 1.151 50 P CA 2.952 66.037 63.100 -0.024 0.000 0.953 50 P CB -1.482 30.193 31.700 -0.042 0.000 0.789 51 P HA -0.174 nan 4.420 nan 0.000 0.216 51 P C 1.801 179.227 177.300 0.211 0.000 1.150 51 P CA 1.493 64.613 63.100 0.033 0.000 0.837 51 P CB -0.565 31.111 31.700 -0.041 0.000 0.786 52 F N -0.187 119.778 119.950 0.026 0.000 2.102 52 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 52 F C 2.564 178.409 175.800 0.074 0.000 1.105 52 F CA 0.192 58.216 58.000 0.040 0.000 1.239 52 F CB -2.015 36.995 39.000 0.016 0.000 0.991 52 F HN -0.178 nan 8.300 nan 0.000 0.474 53 L N 0.819 122.194 121.223 0.254 0.000 1.978 53 L HA -0.234 4.106 4.340 -0.000 0.000 0.218 53 L C 2.521 179.531 176.870 0.234 0.000 1.075 53 L CA 2.321 57.270 54.840 0.182 0.000 0.767 53 L CB -1.385 40.736 42.059 0.103 0.000 0.890 53 L HN 0.096 nan 8.230 nan 0.000 0.434 54 A N -1.187 121.738 122.820 0.176 0.000 1.881 54 A HA -0.321 3.999 4.320 -0.000 0.000 0.219 54 A C 2.617 180.311 177.584 0.183 0.000 1.215 54 A CA 3.702 55.831 52.037 0.153 0.000 0.648 54 A CB -1.901 17.163 19.000 0.105 0.000 0.832 54 A HN 0.668 nan 8.150 nan 0.000 0.455 55 F N -1.664 118.407 119.950 0.201 0.000 2.065 55 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 55 F C 2.391 178.328 175.800 0.229 0.000 1.112 55 F CA 2.396 60.508 58.000 0.187 0.000 1.212 55 F CB -1.656 37.442 39.000 0.165 0.000 0.975 55 F HN 0.510 nan 8.300 nan 0.000 0.476 56 Y N 0.892 121.276 120.300 0.140 0.000 2.062 56 Y HA -0.325 4.225 4.550 -0.000 0.000 0.273 56 Y C 2.344 178.386 175.900 0.236 0.000 1.206 56 Y CA 2.555 60.760 58.100 0.176 0.000 1.125 56 Y CB -0.781 37.758 38.460 0.133 0.000 0.951 56 Y HN 0.199 nan 8.280 nan 0.000 0.501 57 L N -0.605 120.758 121.223 0.235 0.000 1.955 57 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 57 L C 2.520 179.469 176.870 0.131 0.000 1.072 57 L CA 1.809 56.733 54.840 0.140 0.000 0.755 57 L CB -2.064 40.096 42.059 0.168 0.000 0.888 57 L HN 0.432 nan 8.230 nan 0.000 0.432 58 L N -0.710 120.610 121.223 0.162 0.000 2.151 58 L HA -0.306 4.034 4.340 -0.000 0.000 0.215 58 L C 2.525 179.537 176.870 0.237 0.000 1.084 58 L CA 1.777 56.743 54.840 0.210 0.000 0.764 58 L CB -0.959 41.194 42.059 0.157 0.000 0.891 58 L HN 0.352 nan 8.230 nan 0.000 0.435 59 Y N 0.157 120.473 120.300 0.027 0.000 2.060 59 Y HA -0.236 4.314 4.550 -0.000 0.000 0.276 59 Y C 2.502 178.353 175.900 -0.081 0.000 1.127 59 Y CA 2.475 60.546 58.100 -0.048 0.000 1.104 59 Y CB -1.158 37.218 38.460 -0.140 0.000 0.983 59 Y HN 0.228 nan 8.280 nan 0.000 0.483 60 T N 0.788 115.064 114.554 -0.462 0.000 2.597 60 T HA -0.346 4.004 4.350 -0.000 0.000 0.267 60 T C 1.345 175.877 174.700 -0.279 0.000 1.053 60 T CA 2.071 63.863 62.100 -0.513 0.000 1.165 60 T CB -1.315 67.350 68.868 -0.338 0.000 0.863 60 T HN 0.719 nan 8.240 nan 0.000 0.427 61 W N 2.060 123.242 121.300 -0.197 0.000 2.285 61 W HA -0.222 4.438 4.660 -0.000 0.000 0.333 61 W C 2.573 179.021 176.519 -0.119 0.000 1.290 61 W CA 1.868 59.144 57.345 -0.116 0.000 1.234 61 W CB -1.208 28.215 29.460 -0.062 0.000 1.154 61 W HN 0.289 nan 8.180 nan 0.000 0.463 62 G N -0.434 108.233 108.800 -0.223 0.000 2.556 62 G HA2 -0.436 3.523 3.960 -0.000 0.000 0.220 62 G HA3 -0.436 3.523 3.960 -0.000 0.000 0.220 62 G C 1.473 176.073 174.900 -0.500 0.000 1.156 62 G CA 3.137 47.915 45.100 -0.537 0.000 0.766 62 G HN 0.496 nan 8.290 nan 0.000 0.583 63 T N -1.006 113.303 114.554 -0.409 0.000 2.614 63 T HA -0.139 4.211 4.350 -0.000 0.000 0.263 63 T C 2.201 176.743 174.700 -0.264 0.000 1.055 63 T CA 1.641 63.566 62.100 -0.292 0.000 1.162 63 T CB -0.703 67.907 68.868 -0.430 0.000 0.863 63 T HN 0.424 nan 8.240 nan 0.000 0.414 64 Q N 0.893 120.488 119.800 -0.343 0.000 2.028 64 Q HA -0.305 4.035 4.340 -0.000 0.000 0.213 64 Q C 2.426 178.235 176.000 -0.319 0.000 1.017 64 Q CA 2.413 58.043 55.803 -0.288 0.000 0.875 64 Q CB -0.424 28.155 28.738 -0.264 0.000 0.962 64 Q HN 0.683 nan 8.270 nan 0.000 0.413 65 E N 0.489 120.378 120.200 -0.518 0.000 2.108 65 E HA -0.248 4.102 4.350 -0.000 0.000 0.203 65 E C 1.560 178.004 176.600 -0.261 0.000 1.022 65 E CA 1.711 57.812 56.400 -0.498 0.000 0.823 65 E CB -0.496 28.620 29.700 -0.973 0.000 0.744 65 E HN 0.383 nan 8.360 nan 0.000 0.456 66 F N 1.234 120.960 119.950 -0.372 0.000 2.102 66 F HA -0.107 4.419 4.527 -0.000 0.000 0.298 66 F C 2.198 177.893 175.800 -0.175 0.000 1.105 66 F CA 2.063 59.922 58.000 -0.235 0.000 1.239 66 F CB -0.750 38.124 39.000 -0.209 0.000 0.991 66 F HN 0.092 nan 8.300 nan 0.000 0.474 67 E N 0.705 120.679 120.200 -0.375 0.000 2.110 67 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 67 E C 2.285 178.692 176.600 -0.323 0.000 0.988 67 E CA 1.404 57.550 56.400 -0.423 0.000 0.804 67 E CB -0.374 29.182 29.700 -0.240 0.000 0.745 67 E HN 0.441 nan 8.360 nan 0.000 0.458 68 K N -0.345 119.908 120.400 -0.245 0.000 2.001 68 K HA -0.050 4.269 4.320 -0.000 0.000 0.208 68 K C 2.005 178.497 176.600 -0.180 0.000 1.048 68 K CA 1.459 57.638 56.287 -0.180 0.000 0.932 68 K CB -0.245 32.167 32.500 -0.146 0.000 0.715 68 K HN 0.021 nan 8.250 nan 0.000 0.437 69 S N 1.162 116.752 115.700 -0.184 0.000 2.520 69 S HA -0.093 4.377 4.470 -0.000 0.000 0.249 69 S C 1.409 175.901 174.600 -0.180 0.000 0.983 69 S CA 1.054 59.169 58.200 -0.141 0.000 0.958 69 S CB -0.093 63.060 63.200 -0.077 0.000 0.750 69 S HN 0.316 nan 8.310 nan 0.000 0.527 70 K N 0.500 120.737 120.400 -0.271 0.000 2.211 70 K HA 0.090 4.410 4.320 -0.000 0.000 0.201 70 K C 0.806 177.312 176.600 -0.156 0.000 1.052 70 K CA 0.408 56.540 56.287 -0.259 0.000 0.973 70 K CB 0.188 32.464 32.500 -0.373 0.000 0.766 70 K HN 0.323 nan 8.250 nan 0.000 0.466 71 R N 1.386 121.803 120.500 -0.137 0.000 2.637 71 R HA 0.194 4.534 4.340 -0.000 0.000 0.269 71 R C 0.269 176.524 176.300 -0.075 0.000 1.089 71 R CA -0.215 55.830 56.100 -0.093 0.000 1.177 71 R CB 0.164 30.413 30.300 -0.086 0.000 1.091 71 R HN -0.091 nan 8.270 nan 0.000 0.540 72 K N 0.229 120.598 120.400 -0.052 0.000 2.237 72 K HA 0.207 4.526 4.320 -0.000 0.000 0.270 72 K C 0.281 176.827 176.600 -0.090 0.000 1.015 72 K CA 0.194 56.445 56.287 -0.060 0.000 0.949 72 K CB -0.393 32.111 32.500 0.007 0.000 0.976 72 K HN 0.811 nan 8.250 nan 0.000 0.472 73 N N 2.160 120.768 118.700 -0.152 0.000 2.439 73 N HA 0.501 5.241 4.740 -0.000 0.000 0.243 73 N C -0.244 175.167 175.510 -0.166 0.000 1.088 73 N CA -0.888 52.074 53.050 -0.147 0.000 0.940 73 N CB 0.298 38.689 38.487 -0.160 0.000 1.180 73 N HN 0.775 nan 8.380 nan 0.000 0.505 74 P HA -0.212 nan 4.420 nan 0.000 0.221 74 P C 1.260 178.523 177.300 -0.062 0.000 1.153 74 P CA 2.528 65.601 63.100 -0.046 0.000 0.858 74 P CB 0.009 nan 31.700 nan 0.000 0.783 75 A N -2.243 120.517 122.820 -0.100 0.000 2.423 75 A HA 0.645 4.965 4.320 -0.000 0.000 0.246 75 A C 2.207 179.688 177.584 -0.171 0.000 1.278 75 A CA 1.205 53.187 52.037 -0.091 0.000 0.903 75 A CB -0.297 18.670 19.000 -0.056 0.000 0.997 75 A HN 0.444 nan 8.150 nan 0.000 0.510 76 A N -0.333 122.266 122.820 -0.368 0.000 2.125 76 A HA 0.155 4.475 4.320 -0.000 0.000 0.219 76 A C 0.655 177.962 177.584 -0.462 0.000 1.156 76 A CA 1.253 52.992 52.037 -0.497 0.000 0.671 76 A CB -0.514 18.042 19.000 -0.739 0.000 0.794 76 A HN 1.064 nan 8.150 nan 0.000 0.459 77 Y N -4.173 116.123 120.300 -0.008 0.000 2.720 77 Y HA 0.434 4.984 4.550 -0.000 0.000 0.279 77 Y C 0.141 176.037 175.900 -0.006 0.000 1.013 77 Y CA -1.521 56.575 58.100 -0.007 0.000 1.170 77 Y CB -1.166 37.289 38.460 -0.007 0.000 1.150 77 Y HN -0.170 nan 8.280 nan 0.000 0.596 78 V N 0.732 120.723 119.914 0.129 0.000 3.383 78 V HA -0.081 4.039 4.120 -0.000 0.000 0.272 78 V C 0.635 176.776 176.094 0.078 0.000 1.181 78 V CA 1.334 63.687 62.300 0.089 0.000 1.171 78 V CB -1.146 30.701 31.823 0.040 0.000 0.800 78 V HN 0.696 nan 8.190 nan 0.000 0.515 79 N N 0.000 118.756 118.700 0.094 0.000 1.763 79 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 79 N CA 0.000 53.086 53.050 0.059 0.000 0.885 79 N CB 0.000 38.515 38.487 0.046 0.000 1.341 79 N HN 0.000 nan 8.380 nan 0.000 0.667