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 1f2l_1_A DATA FIRST_RESID 5 DATA SEQUENCE VTKcNITcSK MTSKIPVALL IHYQQNQASc GKRAIILETR QHRLFcADPK DATA SEQUENCE EQWVKDAMQH LDRQ 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.094 176.094 -0.000 0.000 1.182 5 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 5 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 6 T N 2.295 116.849 114.554 0.000 0.000 2.788 6 T HA 0.734 5.084 4.350 0.001 0.000 0.296 6 T C -0.555 174.145 174.700 0.001 0.000 1.009 6 T CA -0.380 61.720 62.100 0.000 0.000 0.949 6 T CB 2.239 71.107 68.868 -0.000 0.000 0.946 6 T HN 0.178 nan 8.240 nan 0.000 0.453 7 K N 1.004 121.405 120.400 0.001 0.000 2.258 7 K HA 0.465 4.785 4.320 0.001 0.000 0.236 7 K C -0.198 176.404 176.600 0.003 0.000 1.008 7 K CA -1.368 54.920 56.287 0.002 0.000 0.869 7 K CB 1.749 34.250 32.500 0.002 0.000 1.171 7 K HN 0.697 nan 8.250 nan 0.000 0.447 8 c N 2.799 121.402 118.600 0.004 0.000 2.663 8 c HA 0.121 4.691 4.570 0.001 0.000 0.398 8 c C 1.344 175.437 174.090 0.005 0.000 1.356 8 c CA -0.036 56.296 56.329 0.005 0.000 1.629 8 c CB -1.760 40.753 42.510 0.006 0.000 2.402 8 c HN 0.812 nan 8.230 nan 0.000 0.598 9 N N 4.006 122.710 118.700 0.006 0.000 2.219 9 N HA 0.310 5.051 4.740 0.001 0.000 0.238 9 N C 0.107 175.622 175.510 0.009 0.000 1.061 9 N CA 0.073 53.126 53.050 0.006 0.000 1.162 9 N CB -0.012 38.478 38.487 0.006 0.000 1.518 9 N HN 0.753 nan 8.380 nan 0.000 0.609 10 I N 0.159 120.736 120.570 0.012 0.000 2.472 10 I HA 0.344 4.514 4.170 0.001 0.000 0.290 10 I C -0.466 175.661 176.117 0.017 0.000 1.016 10 I CA 0.028 61.337 61.300 0.014 0.000 1.348 10 I CB 1.155 39.165 38.000 0.018 0.000 1.417 10 I HN 0.283 nan 8.210 nan 0.000 0.521 11 T N 5.740 120.304 114.554 0.017 0.000 2.762 11 T HA 0.685 5.036 4.350 0.001 0.000 0.301 11 T C -1.499 173.215 174.700 0.023 0.000 1.299 11 T CA -0.448 61.664 62.100 0.020 0.000 1.005 11 T CB 0.948 69.826 68.868 0.016 0.000 1.377 11 T HN 0.923 nan 8.240 nan 0.000 0.504 12 c N 0.949 119.566 118.600 0.028 0.000 3.239 12 c HA 0.847 5.417 4.570 0.001 0.000 0.317 12 c C 1.418 175.530 174.090 0.037 0.000 1.310 12 c CA 0.021 56.370 56.329 0.034 0.000 1.371 12 c CB 0.770 43.308 42.510 0.046 0.000 1.714 12 c HN 0.984 nan 8.230 nan 0.000 0.473 13 S N 1.024 116.748 115.700 0.039 0.000 2.432 13 S HA 0.158 4.629 4.470 0.001 0.000 0.203 13 S C 0.424 175.053 174.600 0.048 0.000 0.987 13 S CA 0.100 58.323 58.200 0.037 0.000 0.908 13 S CB -0.583 62.636 63.200 0.032 0.000 0.883 13 S HN 0.987 nan 8.310 nan 0.000 0.577 14 K N 1.677 122.112 120.400 0.059 0.000 2.368 14 K HA 0.251 4.571 4.320 0.001 0.000 0.282 14 K C 0.015 176.674 176.600 0.098 0.000 1.035 14 K CA -0.272 56.058 56.287 0.072 0.000 0.973 14 K CB 0.232 32.777 32.500 0.075 0.000 0.957 14 K HN 0.203 nan 8.250 nan 0.000 0.474 15 M N 1.571 121.229 119.600 0.096 0.000 1.960 15 M HA 0.263 4.743 4.480 0.001 0.000 0.229 15 M C 0.195 176.586 176.300 0.151 0.000 1.234 15 M CA -0.199 55.174 55.300 0.121 0.000 0.952 15 M CB 0.644 33.305 32.600 0.102 0.000 1.294 15 M HN 0.710 nan 8.290 nan 0.000 0.514 16 T N 0.130 114.802 114.554 0.196 0.000 2.933 16 T HA 0.402 4.753 4.350 0.001 0.000 0.305 16 T C -0.387 174.418 174.700 0.176 0.000 1.092 16 T CA -0.798 61.392 62.100 0.150 0.000 1.008 16 T CB 1.614 70.546 68.868 0.107 0.000 1.102 16 T HN 0.713 nan 8.240 nan 0.000 0.469 17 S N 1.721 117.396 115.700 -0.042 0.000 2.593 17 S HA 0.285 4.755 4.470 0.001 0.000 0.269 17 S C 0.292 174.494 174.600 -0.663 0.000 1.334 17 S CA -0.870 57.212 58.200 -0.197 0.000 1.015 17 S CB 0.193 63.273 63.200 -0.199 0.000 0.912 17 S HN 0.735 nan 8.310 nan 0.000 0.541 18 K N 1.396 121.082 120.400 -1.190 0.000 2.321 18 K HA -0.041 4.280 4.320 0.001 0.000 0.266 18 K C -0.606 175.259 176.600 -1.224 0.000 1.215 18 K CA 0.251 55.265 56.287 -2.122 0.000 1.225 18 K CB -0.774 30.952 32.500 -1.291 0.000 0.827 18 K HN 0.565 nan 8.250 nan 0.000 0.478 19 I N 7.495 127.315 120.570 -1.250 0.000 2.395 19 I HA 0.138 4.308 4.170 0.001 0.000 0.289 19 I C -1.801 174.125 176.117 -0.317 0.000 1.023 19 I CA -2.635 58.345 61.300 -0.532 0.000 1.350 19 I CB 1.060 38.874 38.000 -0.309 0.000 1.409 19 I HN 0.493 nan 8.210 nan 0.000 0.507 20 P HA -0.101 nan 4.420 nan 0.000 0.260 20 P C 1.021 178.273 177.300 -0.081 0.000 1.185 20 P CA 0.066 63.083 63.100 -0.139 0.000 0.763 20 P CB 0.465 32.095 31.700 -0.117 0.000 0.776 21 V N 2.593 122.463 119.914 -0.074 0.000 2.594 21 V HA -0.235 3.885 4.120 0.001 0.000 0.253 21 V C 1.805 177.833 176.094 -0.110 0.000 1.069 21 V CA 2.033 64.284 62.300 -0.081 0.000 1.082 21 V CB -1.575 30.145 31.823 -0.171 0.000 0.680 21 V HN 0.485 nan 8.190 nan 0.000 0.469 22 A N 0.372 123.129 122.820 -0.105 0.000 2.067 22 A HA 0.103 4.423 4.320 0.001 0.000 0.219 22 A C 2.152 179.724 177.584 -0.020 0.000 1.158 22 A CA 1.788 53.783 52.037 -0.070 0.000 0.661 22 A CB -0.559 18.408 19.000 -0.055 0.000 0.801 22 A HN 0.628 nan 8.150 nan 0.000 0.452 23 L N -0.526 120.689 121.223 -0.013 0.000 2.492 23 L HA 0.140 4.481 4.340 0.001 0.000 0.223 23 L C 0.158 177.058 176.870 0.049 0.000 1.132 23 L CA -0.103 54.749 54.840 0.020 0.000 0.850 23 L CB -0.346 41.720 42.059 0.012 0.000 0.966 23 L HN 0.269 nan 8.230 nan 0.000 0.454 24 L N 0.964 122.215 121.223 0.048 0.000 2.326 24 L HA 0.181 4.521 4.340 0.001 0.000 0.278 24 L C 1.018 177.940 176.870 0.085 0.000 1.092 24 L CA -0.047 54.845 54.840 0.087 0.000 0.810 24 L CB 1.414 43.534 42.059 0.102 0.000 1.153 24 L HN 0.111 nan 8.230 nan 0.000 0.439 25 I N -1.609 119.018 120.570 0.094 0.000 4.288 25 I HA 0.310 4.480 4.170 0.001 0.000 0.331 25 I C 0.314 176.541 176.117 0.183 0.000 1.322 25 I CA 0.035 61.391 61.300 0.093 0.000 1.149 25 I CB 0.553 38.554 38.000 0.002 0.000 1.112 25 I HN 0.596 nan 8.210 nan 0.000 0.403 26 H N 0.676 119.790 119.070 0.075 0.000 3.024 26 H HA 0.351 4.907 4.556 0.001 0.000 0.324 26 H C -2.163 173.271 175.328 0.177 0.000 1.347 26 H CA -0.361 55.738 56.048 0.085 0.000 1.182 26 H CB 2.224 31.983 29.762 -0.004 0.000 1.889 26 H HN 0.153 nan 8.280 nan 0.000 0.528 27 Y N 1.229 121.083 120.300 -0.744 0.000 2.625 27 Y HA 0.530 5.080 4.550 0.001 0.000 0.338 27 Y C -1.941 173.561 175.900 -0.664 0.000 1.123 27 Y CA -0.827 56.983 58.100 -0.484 0.000 1.046 27 Y CB 1.665 39.992 38.460 -0.223 0.000 1.299 27 Y HN 0.742 nan 8.280 nan 0.000 0.464 28 Q N 1.697 121.344 119.800 -0.256 0.000 2.386 28 Q HA 0.336 4.677 4.340 0.001 0.000 0.274 28 Q C -1.923 174.089 176.000 0.020 0.000 1.011 28 Q CA -1.127 54.540 55.803 -0.227 0.000 0.867 28 Q CB 2.548 31.217 28.738 -0.114 0.000 1.409 28 Q HN 0.880 nan 8.270 nan 0.000 0.395 29 Q N 1.740 121.562 119.800 0.036 0.000 2.382 29 Q HA 0.315 4.655 4.340 0.001 0.000 0.229 29 Q C -0.359 175.657 176.000 0.026 0.000 1.006 29 Q CA -0.650 55.185 55.803 0.053 0.000 0.916 29 Q CB 0.482 29.252 28.738 0.054 0.000 1.235 29 Q HN 0.720 nan 8.270 nan 0.000 0.512 30 N N 0.938 119.652 118.700 0.024 0.000 2.347 30 N HA 0.034 4.775 4.740 0.001 0.000 0.253 30 N C -0.699 174.818 175.510 0.012 0.000 1.274 30 N CA -0.350 52.711 53.050 0.018 0.000 0.941 30 N CB 0.326 38.824 38.487 0.018 0.000 1.200 30 N HN 0.570 nan 8.380 nan 0.000 0.514 31 Q N -1.082 118.724 119.800 0.009 0.000 2.394 31 Q HA 0.457 4.797 4.340 0.001 0.000 0.248 31 Q C 1.001 177.004 176.000 0.005 0.000 0.992 31 Q CA 0.102 55.908 55.803 0.006 0.000 0.888 31 Q CB 0.552 29.293 28.738 0.005 0.000 1.257 31 Q HN 0.756 nan 8.270 nan 0.000 0.462 32 A N 1.080 123.902 122.820 0.003 0.000 1.908 32 A HA -0.199 4.121 4.320 0.001 0.000 0.218 32 A C 1.694 179.279 177.584 0.003 0.000 1.181 32 A CA 2.043 54.082 52.037 0.003 0.000 0.627 32 A CB -0.637 18.364 19.000 0.002 0.000 0.818 32 A HN 0.718 nan 8.150 nan 0.000 0.445 33 S N -0.731 114.970 115.700 0.003 0.000 2.547 33 S HA -0.121 4.349 4.470 0.001 0.000 0.235 33 S C 1.489 176.091 174.600 0.004 0.000 0.980 33 S CA 0.952 59.154 58.200 0.003 0.000 0.941 33 S CB -0.849 62.352 63.200 0.002 0.000 0.763 33 S HN 0.687 nan 8.310 nan 0.000 0.532 34 c N 1.267 119.869 118.600 0.005 0.000 2.456 34 c HA 0.418 4.989 4.570 0.001 0.000 0.279 34 c C 2.057 176.150 174.090 0.005 0.000 1.427 34 c CA 0.081 56.413 56.329 0.006 0.000 1.778 34 c CB -1.719 40.795 42.510 0.008 0.000 1.842 34 c HN 0.810 nan 8.230 nan 0.000 0.531 35 G N 0.956 109.758 108.800 0.004 0.000 2.662 35 G HA2 -0.212 3.748 3.960 0.001 0.000 0.236 35 G HA3 -0.212 3.748 3.960 0.001 0.000 0.236 35 G C -0.024 174.877 174.900 0.002 0.000 1.212 35 G CA 0.033 45.135 45.100 0.003 0.000 0.968 35 G HN 0.661 nan 8.290 nan 0.000 0.576 36 K N 1.602 122.003 120.400 0.002 0.000 2.469 36 K HA 0.354 4.674 4.320 0.001 0.000 0.274 36 K C 0.647 177.246 176.600 -0.001 0.000 0.983 36 K CA 0.272 56.559 56.287 -0.001 0.000 0.974 36 K CB 0.576 33.076 32.500 -0.000 0.000 0.913 36 K HN 0.747 nan 8.250 nan 0.000 0.493 37 R N 1.891 122.387 120.500 -0.006 0.000 2.389 37 R HA 0.318 4.659 4.340 0.001 0.000 0.295 37 R C -1.258 175.036 176.300 -0.010 0.000 1.075 37 R CA -0.071 56.025 56.100 -0.007 0.000 1.005 37 R CB 0.794 31.087 30.300 -0.013 0.000 0.987 37 R HN 0.738 nan 8.270 nan 0.000 0.452 38 A N 5.671 128.490 122.820 -0.001 0.000 2.414 38 A HA 0.526 4.847 4.320 0.001 0.000 0.306 38 A C -1.081 176.508 177.584 0.009 0.000 1.054 38 A CA -0.893 51.144 52.037 0.001 0.000 0.724 38 A CB 1.323 20.332 19.000 0.016 0.000 1.267 38 A HN 0.595 nan 8.150 nan 0.000 0.418 39 I N 2.390 122.959 120.570 -0.001 0.000 2.354 39 I HA 0.322 4.492 4.170 0.001 0.000 0.292 39 I C -0.668 175.486 176.117 0.061 0.000 0.989 39 I CA -0.481 60.835 61.300 0.026 0.000 1.188 39 I CB 1.033 39.009 38.000 -0.039 0.000 1.342 39 I HN 0.444 nan 8.210 nan 0.000 0.457 40 I N 6.998 127.620 120.570 0.086 0.000 2.312 40 I HA 0.253 4.423 4.170 0.001 0.000 0.291 40 I C 0.133 176.334 176.117 0.140 0.000 1.031 40 I CA 0.047 61.410 61.300 0.105 0.000 1.293 40 I CB 0.581 38.633 38.000 0.086 0.000 1.403 40 I HN 0.237 nan 8.210 nan 0.000 0.484 41 L N 6.423 127.756 121.223 0.184 0.000 2.289 41 L HA 0.502 4.842 4.340 0.001 0.000 0.285 41 L C 0.121 177.139 176.870 0.247 0.000 1.049 41 L CA -0.446 54.532 54.840 0.230 0.000 0.804 41 L CB 1.351 43.583 42.059 0.288 0.000 1.195 41 L HN 0.606 nan 8.230 nan 0.000 0.428 42 E N 1.929 122.262 120.200 0.222 0.000 2.187 42 E HA 0.345 4.695 4.350 0.001 0.000 0.268 42 E C -0.696 175.988 176.600 0.139 0.000 0.896 42 E CA -0.574 55.920 56.400 0.157 0.000 0.766 42 E CB 1.734 31.508 29.700 0.124 0.000 1.142 42 E HN 0.656 nan 8.360 nan 0.000 0.408 43 T N 1.161 115.802 114.554 0.144 0.000 2.862 43 T HA 0.300 4.650 4.350 0.001 0.000 0.276 43 T C 1.322 176.032 174.700 0.017 0.000 0.974 43 T CA -0.729 61.452 62.100 0.135 0.000 0.966 43 T CB 1.232 70.243 68.868 0.238 0.000 1.072 43 T HN 0.445 nan 8.240 nan 0.000 0.538 44 R N 0.179 120.712 120.500 0.054 0.000 2.103 44 R HA -0.112 4.229 4.340 0.001 0.000 0.242 44 R C 2.019 178.445 176.300 0.209 0.000 1.142 44 R CA 1.357 57.496 56.100 0.066 0.000 0.960 44 R CB -0.497 29.854 30.300 0.086 0.000 0.858 44 R HN 0.579 nan 8.270 nan 0.000 0.439 45 Q N -0.090 119.831 119.800 0.201 0.000 2.482 45 Q HA -0.026 4.315 4.340 0.001 0.000 0.209 45 Q C -0.324 175.875 176.000 0.330 0.000 0.961 45 Q CA 0.448 56.398 55.803 0.245 0.000 0.945 45 Q CB -0.404 28.423 28.738 0.148 0.000 1.012 45 Q HN 0.427 nan 8.270 nan 0.000 0.515 46 H N -1.944 117.157 119.070 0.051 0.000 2.969 46 H HA -0.142 4.415 4.556 0.001 0.000 0.269 46 H C -0.335 174.986 175.328 -0.012 0.000 1.230 46 H CA 0.753 56.816 56.048 0.026 0.000 1.123 46 H CB -1.421 28.346 29.762 0.007 0.000 1.289 46 H HN 0.148 nan 8.280 nan 0.000 0.364 47 R N 0.376 120.913 120.500 0.061 0.000 2.615 47 R HA 0.550 4.891 4.340 0.001 0.000 0.270 47 R C 0.091 176.221 176.300 -0.283 0.000 1.081 47 R CA -0.509 55.509 56.100 -0.137 0.000 1.154 47 R CB 1.081 31.278 30.300 -0.172 0.000 1.063 47 R HN 0.098 nan 8.270 nan 0.000 0.519 48 L N 2.764 123.684 121.223 -0.505 0.000 2.356 48 L HA 0.517 4.857 4.340 0.001 0.000 0.277 48 L C -0.950 175.566 176.870 -0.591 0.000 0.996 48 L CA -0.506 54.123 54.840 -0.352 0.000 0.822 48 L CB 0.973 42.945 42.059 -0.145 0.000 1.256 48 L HN 0.432 nan 8.230 nan 0.000 0.413 49 F N 0.748 120.744 119.950 0.077 0.000 2.611 49 F HA 0.505 5.033 4.527 0.000 0.000 0.324 49 F C 0.031 175.878 175.800 0.078 0.000 1.061 49 F CA -0.764 57.285 58.000 0.080 0.000 0.954 49 F CB 1.525 40.586 39.000 0.102 0.000 1.301 49 F HN 0.286 nan 8.300 nan 0.000 0.482 50 c N 2.015 120.789 118.600 0.291 0.000 2.341 50 c HA 0.916 5.486 4.570 0.001 0.000 0.338 50 c C -0.177 174.013 174.090 0.166 0.000 1.257 50 c CA -0.154 56.279 56.329 0.173 0.000 1.883 50 c CB -0.527 42.057 42.510 0.123 0.000 2.334 50 c HN 0.844 nan 8.230 nan 0.000 0.524 51 A N 3.751 126.616 122.820 0.076 0.000 2.475 51 A HA 0.620 4.941 4.320 0.001 0.000 0.301 51 A C -1.268 176.263 177.584 -0.089 0.000 1.059 51 A CA -0.352 51.678 52.037 -0.012 0.000 0.710 51 A CB 1.175 20.076 19.000 -0.164 0.000 1.288 51 A HN 0.784 nan 8.150 nan 0.000 0.408 52 D N 2.478 122.809 120.400 -0.116 0.000 2.339 52 D HA 0.344 4.984 4.640 0.001 0.000 0.241 52 D C -1.447 174.729 176.300 -0.206 0.000 1.183 52 D CA -1.889 52.044 54.000 -0.111 0.000 0.859 52 D CB 1.319 42.090 40.800 -0.048 0.000 1.067 52 D HN 0.182 nan 8.370 nan 0.000 0.484 53 P HA -0.084 nan 4.420 nan 0.000 0.230 53 P C 0.612 177.809 177.300 -0.172 0.000 1.158 53 P CA 0.612 63.592 63.100 -0.200 0.000 0.769 53 P CB 0.387 32.009 31.700 -0.130 0.000 0.807 54 K N -0.084 120.240 120.400 -0.128 0.000 2.365 54 K HA -0.001 4.319 4.320 0.001 0.000 0.199 54 K C 0.890 177.428 176.600 -0.104 0.000 1.045 54 K CA 0.443 56.675 56.287 -0.092 0.000 0.962 54 K CB -0.009 32.458 32.500 -0.054 0.000 0.759 54 K HN 0.349 nan 8.250 nan 0.000 0.469 55 E N 0.943 121.045 120.200 -0.163 0.000 2.338 55 E HA -0.048 4.302 4.350 0.001 0.000 0.272 55 E C 0.517 176.991 176.600 -0.210 0.000 1.029 55 E CA -0.199 56.107 56.400 -0.156 0.000 0.872 55 E CB 1.266 30.849 29.700 -0.195 0.000 1.015 55 E HN 0.017 nan 8.360 nan 0.000 0.417 56 Q N 4.246 124.008 119.800 -0.063 0.000 2.224 56 Q HA -0.137 4.204 4.340 0.001 0.000 0.203 56 Q C 1.562 177.545 176.000 -0.028 0.000 0.970 56 Q CA 1.469 57.246 55.803 -0.044 0.000 0.865 56 Q CB 0.026 28.774 28.738 0.018 0.000 0.922 56 Q HN 0.815 nan 8.270 nan 0.000 0.445 57 W N -1.132 120.139 121.300 -0.048 0.000 2.467 57 W HA -0.014 4.646 4.660 -0.000 0.000 0.275 57 W C 0.947 177.422 176.519 -0.074 0.000 1.239 57 W CA 0.830 58.141 57.345 -0.057 0.000 1.266 57 W CB -0.584 28.842 29.460 -0.057 0.000 1.112 57 W HN -0.017 nan 8.180 nan 0.000 0.576 58 V N 2.503 121.856 119.914 -0.935 0.000 2.323 58 V HA -0.258 3.862 4.120 0.001 0.000 0.244 58 V C 2.651 178.465 176.094 -0.467 0.000 1.041 58 V CA 2.256 63.998 62.300 -0.929 0.000 1.025 58 V CB -0.909 30.319 31.823 -0.991 0.000 0.656 58 V HN 0.043 nan 8.190 nan 0.000 0.451 59 K N 0.154 120.353 120.400 -0.336 0.000 2.063 59 K HA -0.199 4.122 4.320 0.001 0.000 0.208 59 K C 1.911 178.411 176.600 -0.167 0.000 1.048 59 K CA 1.768 57.918 56.287 -0.227 0.000 0.928 59 K CB -0.390 32.020 32.500 -0.150 0.000 0.713 59 K HN 0.464 nan 8.250 nan 0.000 0.442 60 D N 0.937 121.276 120.400 -0.101 0.000 2.097 60 D HA -0.137 4.504 4.640 0.001 0.000 0.195 60 D C 1.973 178.268 176.300 -0.010 0.000 0.989 60 D CA 1.378 55.367 54.000 -0.019 0.000 0.827 60 D CB -0.300 40.526 40.800 0.044 0.000 0.966 60 D HN 0.190 nan 8.370 nan 0.000 0.456 61 A N 1.230 124.029 122.820 -0.036 0.000 1.873 61 A HA -0.230 4.090 4.320 0.001 0.000 0.218 61 A C 2.337 179.836 177.584 -0.141 0.000 1.193 61 A CA 1.918 53.934 52.037 -0.034 0.000 0.629 61 A CB -0.711 18.280 19.000 -0.016 0.000 0.826 61 A HN 0.168 nan 8.150 nan 0.000 0.447 62 M N -1.519 117.859 119.600 -0.370 0.000 2.108 62 M HA -0.249 4.231 4.480 0.001 0.000 0.261 62 M C 2.502 178.668 176.300 -0.225 0.000 1.066 62 M CA 1.998 56.906 55.300 -0.653 0.000 1.107 62 M CB -0.476 31.583 32.600 -0.901 0.000 1.356 62 M HN 0.511 nan 8.290 nan 0.000 0.406 63 Q N -0.933 118.799 119.800 -0.113 0.000 2.079 63 Q HA -0.214 4.126 4.340 0.001 0.000 0.200 63 Q C 1.910 177.926 176.000 0.028 0.000 0.974 63 Q CA 1.654 57.443 55.803 -0.024 0.000 0.840 63 Q CB -0.178 28.547 28.738 -0.022 0.000 0.898 63 Q HN 0.555 nan 8.270 nan 0.000 0.430 64 H N -0.501 118.556 119.070 -0.022 0.000 2.290 64 H HA -0.165 4.392 4.556 0.001 0.000 0.298 64 H C 1.647 176.997 175.328 0.037 0.000 1.087 64 H CA 1.450 57.504 56.048 0.010 0.000 1.291 64 H CB 0.085 29.856 29.762 0.015 0.000 1.369 64 H HN 0.133 nan 8.280 nan 0.000 0.492 65 L N 0.915 122.279 121.223 0.236 0.000 2.042 65 L HA -0.191 4.149 4.340 0.001 0.000 0.210 65 L C 1.766 178.740 176.870 0.174 0.000 1.076 65 L CA 1.673 56.651 54.840 0.230 0.000 0.749 65 L CB -1.061 41.169 42.059 0.284 0.000 0.893 65 L HN 0.408 nan 8.230 nan 0.000 0.432 66 D N -0.670 119.829 120.400 0.164 0.000 2.149 66 D HA -0.178 4.463 4.640 0.001 0.000 0.198 66 D C 2.221 178.546 176.300 0.041 0.000 0.990 66 D CA 1.019 55.088 54.000 0.116 0.000 0.839 66 D CB -0.036 40.825 40.800 0.102 0.000 0.948 66 D HN 0.286 nan 8.370 nan 0.000 0.460 67 R N -0.211 120.282 120.500 -0.010 0.000 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