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 2fj2_1_A DATA FIRST_RESID 4 DATA SEQUENCE SWHRPDKccL GYQKRPLPQV LLSSWYPTSQ LcSKPGVIFL TKRGRQVcAD DATA SEQUENCE KSKDWVKKLM QQLPVTAR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.623 174.600 0.038 0.000 1.055 4 S CA 0.000 58.220 58.200 0.033 0.000 1.107 4 S CB 0.000 63.230 63.200 0.050 0.000 0.593 5 W N 1.194 122.516 121.300 0.037 0.000 2.453 5 W HA 0.729 5.430 4.660 0.069 0.000 0.298 5 W C -0.505 176.031 176.519 0.029 0.000 0.983 5 W CA -0.079 57.279 57.345 0.023 0.000 1.600 5 W CB -0.226 29.227 29.460 -0.011 0.000 1.430 5 W HN 1.021 nan 8.180 nan 0.000 0.422 6 H N 1.836 120.905 119.070 -0.001 0.000 3.237 6 H HA 0.418 5.015 4.556 0.068 0.000 0.224 6 H C 1.228 176.556 175.328 0.001 0.000 1.370 6 H CA 0.021 56.069 56.048 -0.000 0.000 1.112 6 H CB 0.121 29.883 29.762 0.000 0.000 2.482 6 H HN 0.807 nan 8.280 nan 0.000 0.561 7 R N 1.456 122.030 120.500 0.123 0.000 2.767 7 R HA 0.097 4.479 4.340 0.069 0.000 0.264 7 R C -2.145 174.201 176.300 0.077 0.000 0.987 7 R CA 0.019 56.164 56.100 0.076 0.000 1.114 7 R CB -1.436 28.890 30.300 0.043 0.000 0.976 7 R HN 0.328 nan 8.270 nan 0.000 0.437 8 P HA 0.515 nan 4.420 nan 0.000 0.282 8 P C -0.970 176.355 177.300 0.041 0.000 1.249 8 P CA 0.135 63.259 63.100 0.039 0.000 0.806 8 P CB 1.135 32.850 31.700 0.025 0.000 0.984 9 D N 2.020 122.445 120.400 0.042 0.000 2.362 9 D HA 0.269 4.950 4.640 0.069 0.000 0.247 9 D C -0.115 176.214 176.300 0.048 0.000 1.050 9 D CA -0.806 53.223 54.000 0.048 0.000 0.839 9 D CB 0.936 41.766 40.800 0.050 0.000 1.283 9 D HN 0.171 nan 8.370 nan 0.000 0.477 10 K N 1.096 121.536 120.400 0.066 0.000 2.402 10 K HA 0.329 4.691 4.320 0.069 0.000 0.285 10 K C -0.447 176.181 176.600 0.048 0.000 1.054 10 K CA -0.253 56.075 56.287 0.068 0.000 1.001 10 K CB 0.363 32.932 32.500 0.116 0.000 0.946 10 K HN 0.580 nan 8.250 nan 0.000 0.473 11 c N 1.918 120.531 118.600 0.022 0.000 2.505 11 c HA 0.423 5.034 4.570 0.069 0.000 0.358 11 c C 0.480 174.559 174.090 -0.018 0.000 1.226 11 c CA -0.812 55.520 56.329 0.005 0.000 1.900 11 c CB 1.667 44.178 42.510 0.001 0.000 2.306 11 c HN 0.776 nan 8.230 nan 0.000 0.512 12 c N 1.955 120.537 118.600 -0.030 0.000 2.273 12 c HA 0.392 5.004 4.570 0.069 0.000 0.328 12 c C 1.371 175.348 174.090 -0.189 0.000 1.275 12 c CA -0.312 55.969 56.329 -0.081 0.000 1.704 12 c CB -0.908 41.605 42.510 0.005 0.000 2.326 12 c HN 0.820 nan 8.230 nan 0.000 0.517 13 L N 2.508 123.604 121.223 -0.212 0.000 2.425 13 L HA 0.286 4.667 4.340 0.069 0.000 0.215 13 L C 1.420 178.067 176.870 -0.372 0.000 1.065 13 L CA 0.513 55.215 54.840 -0.229 0.000 0.842 13 L CB -0.402 41.583 42.059 -0.123 0.000 1.033 13 L HN 0.802 nan 8.230 nan 0.000 0.474 14 G N -1.732 106.829 108.800 -0.398 0.000 2.788 14 G HA2 0.567 4.568 3.960 0.069 0.000 0.293 14 G HA3 0.567 4.568 3.960 0.069 0.000 0.293 14 G C -1.969 172.635 174.900 -0.494 0.000 1.305 14 G CA -0.197 44.670 45.100 -0.389 0.000 1.005 14 G HN -0.162 nan 8.290 nan 0.000 0.496 15 Y N -0.962 119.369 120.300 0.052 0.000 2.433 15 Y HA 0.395 4.986 4.550 0.068 0.000 0.337 15 Y C -0.026 175.948 175.900 0.124 0.000 1.026 15 Y CA -1.348 56.800 58.100 0.081 0.000 1.037 15 Y CB 2.330 40.836 38.460 0.076 0.000 1.245 15 Y HN 0.550 nan 8.280 nan 0.000 0.443 16 Q N 2.797 122.815 119.800 0.363 0.000 2.239 16 Q HA 0.062 4.443 4.340 0.069 0.000 0.286 16 Q C 0.160 176.335 176.000 0.292 0.000 1.102 16 Q CA 0.276 56.260 55.803 0.302 0.000 0.936 16 Q CB 0.816 29.777 28.738 0.371 0.000 1.127 16 Q HN 0.639 nan 8.270 nan 0.000 0.380 17 K N 3.711 124.204 120.400 0.154 0.000 1.968 17 K HA -0.069 4.292 4.320 0.069 0.000 0.215 17 K C -0.023 176.546 176.600 -0.051 0.000 1.040 17 K CA 1.326 57.661 56.287 0.080 0.000 0.959 17 K CB -0.477 32.047 32.500 0.040 0.000 0.740 17 K HN 0.605 nan 8.250 nan 0.000 0.443 18 R N 2.552 122.986 120.500 -0.110 0.000 2.484 18 R HA 0.170 4.551 4.340 0.069 0.000 0.293 18 R C -2.462 173.542 176.300 -0.493 0.000 1.023 18 R CA -1.567 54.383 56.100 -0.251 0.000 1.037 18 R CB -0.805 29.398 30.300 -0.163 0.000 0.951 18 R HN 0.093 nan 8.270 nan 0.000 0.418 19 P HA -0.092 nan 4.420 nan 0.000 0.262 19 P C -0.310 176.536 177.300 -0.758 0.000 1.182 19 P CA 0.272 62.358 63.100 -1.690 0.000 0.761 19 P CB 0.492 31.359 31.700 -1.388 0.000 0.795 20 L N 6.035 126.976 121.223 -0.471 0.000 2.380 20 L HA 0.263 4.644 4.340 0.069 0.000 0.273 20 L C -1.844 174.980 176.870 -0.076 0.000 1.138 20 L CA -1.677 53.110 54.840 -0.088 0.000 0.832 20 L CB 0.671 42.773 42.059 0.072 0.000 1.124 20 L HN 0.217 nan 8.230 nan 0.000 0.454 21 P HA 0.110 nan 4.420 nan 0.000 0.278 21 P C 0.171 177.443 177.300 -0.047 0.000 1.238 21 P CA -0.531 62.534 63.100 -0.058 0.000 0.794 21 P CB 0.876 32.545 31.700 -0.050 0.000 0.955 22 Q N 1.444 121.220 119.800 -0.039 0.000 2.061 22 Q HA -0.106 4.275 4.340 0.069 0.000 0.204 22 Q C 1.629 177.622 176.000 -0.012 0.000 0.984 22 Q CA 2.046 57.829 55.803 -0.034 0.000 0.846 22 Q CB -0.546 28.182 28.738 -0.017 0.000 0.902 22 Q HN 0.388 nan 8.270 nan 0.000 0.421 23 V N -0.890 119.020 119.914 -0.006 0.000 3.026 23 V HA -0.193 3.968 4.120 0.069 0.000 0.265 23 V C 1.958 178.059 176.094 0.011 0.000 1.121 23 V CA 0.990 63.293 62.300 0.005 0.000 1.142 23 V CB -0.673 31.151 31.823 0.001 0.000 0.730 23 V HN 0.101 nan 8.190 nan 0.000 0.503 24 L N -0.671 120.556 121.223 0.007 0.000 2.477 24 L HA 0.282 4.663 4.340 0.069 0.000 0.220 24 L C 0.691 177.584 176.870 0.039 0.000 1.106 24 L CA 0.756 55.607 54.840 0.019 0.000 0.851 24 L CB -0.247 41.819 42.059 0.011 0.000 0.994 24 L HN 0.215 nan 8.230 nan 0.000 0.462 25 L N -1.636 119.608 121.223 0.036 0.000 2.344 25 L HA 0.371 4.752 4.340 0.069 0.000 0.272 25 L C 1.224 178.153 176.870 0.100 0.000 1.035 25 L CA 0.354 55.239 54.840 0.075 0.000 0.807 25 L CB 1.227 43.306 42.059 0.034 0.000 1.237 25 L HN -0.039 nan 8.230 nan 0.000 0.442 26 S N -0.241 115.544 115.700 0.142 0.000 2.575 26 S HA 0.317 4.829 4.470 0.069 0.000 0.230 26 S C 0.350 175.052 174.600 0.170 0.000 1.062 26 S CA 0.660 58.938 58.200 0.130 0.000 0.913 26 S CB 0.282 63.546 63.200 0.106 0.000 0.837 26 S HN 0.901 nan 8.310 nan 0.000 0.487 27 S N -0.266 115.588 115.700 0.256 0.000 2.655 27 S HA 0.505 5.017 4.470 0.069 0.000 0.263 27 S C -1.964 172.931 174.600 0.493 0.000 1.091 27 S CA -0.553 57.833 58.200 0.310 0.000 0.865 27 S CB 0.024 63.321 63.200 0.162 0.000 1.146 27 S HN 1.053 nan 8.310 nan 0.000 0.482 28 W N 0.033 121.452 121.300 0.198 0.000 3.248 28 W HA 0.712 5.392 4.660 0.034 0.000 0.311 28 W C -2.695 173.913 176.519 0.148 0.000 1.258 28 W CA -1.198 56.225 57.345 0.130 0.000 1.191 28 W CB 0.311 29.769 29.460 -0.003 0.000 1.389 28 W HN 1.087 nan 8.180 nan 0.000 0.561 29 Y N -0.355 119.905 120.300 -0.067 0.000 2.524 29 Y HA 0.815 5.400 4.550 0.058 0.000 0.347 29 Y C -2.887 173.010 175.900 -0.004 0.000 1.005 29 Y CA -3.515 54.403 58.100 -0.303 0.000 1.025 29 Y CB 1.311 39.656 38.460 -0.192 0.000 1.275 29 Y HN 0.112 nan 8.280 nan 0.000 0.460 30 P HA 0.235 nan 4.420 nan 0.000 0.278 30 P C -0.334 176.975 177.300 0.015 0.000 1.258 30 P CA -0.203 62.959 63.100 0.103 0.000 0.811 30 P CB 1.742 33.524 31.700 0.136 0.000 1.063 31 T N -2.301 112.252 114.554 -0.002 0.000 2.862 31 T HA 0.322 4.713 4.350 0.069 0.000 0.276 31 T C 0.564 175.286 174.700 0.038 0.000 0.974 31 T CA -0.608 61.500 62.100 0.013 0.000 0.966 31 T CB 0.218 69.081 68.868 -0.008 0.000 1.072 31 T HN 0.435 nan 8.240 nan 0.000 0.538 32 S N 0.335 116.061 115.700 0.043 0.000 2.573 32 S HA 0.007 4.518 4.470 0.069 0.000 0.277 32 S C 1.207 175.825 174.600 0.029 0.000 1.346 32 S CA -0.384 57.837 58.200 0.036 0.000 1.034 32 S CB 0.262 63.484 63.200 0.037 0.000 0.879 32 S HN 0.697 nan 8.310 nan 0.000 0.528 33 Q N 2.102 121.917 119.800 0.025 0.000 2.437 33 Q HA 0.109 4.490 4.340 0.069 0.000 0.210 33 Q C 1.341 177.354 176.000 0.022 0.000 0.972 33 Q CA 1.017 56.833 55.803 0.022 0.000 0.903 33 Q CB -0.362 28.387 28.738 0.018 0.000 0.967 33 Q HN 0.776 nan 8.270 nan 0.000 0.486 34 L N -1.351 119.886 121.223 0.024 0.000 2.607 34 L HA 0.151 4.532 4.340 0.069 0.000 0.228 34 L C 0.824 177.708 176.870 0.023 0.000 1.123 34 L CA -0.471 54.383 54.840 0.023 0.000 0.890 34 L CB 0.073 42.148 42.059 0.027 0.000 1.103 34 L HN -0.059 nan 8.230 nan 0.000 0.468 35 c N 0.033 118.647 118.600 0.024 0.000 2.727 35 c HA -0.036 4.575 4.570 0.069 0.000 0.401 35 c C 2.533 176.634 174.090 0.018 0.000 1.294 35 c CA 0.470 56.811 56.329 0.021 0.000 2.134 35 c CB 1.278 43.801 42.510 0.023 0.000 2.724 35 c HN 0.510 nan 8.230 nan 0.000 0.677 36 S N 1.376 117.082 115.700 0.010 0.000 2.368 36 S HA -0.115 4.396 4.470 0.069 0.000 0.226 36 S C 0.612 175.224 174.600 0.020 0.000 1.044 36 S CA 1.559 59.763 58.200 0.007 0.000 1.062 36 S CB -0.112 63.083 63.200 -0.009 0.000 0.931 36 S HN 0.809 nan 8.310 nan 0.000 0.440 37 K N 1.035 121.454 120.400 0.032 0.000 2.395 37 K HA 0.488 4.849 4.320 0.069 0.000 0.247 37 K C -2.989 173.670 176.600 0.097 0.000 0.973 37 K CA -2.491 53.843 56.287 0.078 0.000 0.828 37 K CB 1.143 33.721 32.500 0.130 0.000 1.272 37 K HN 0.055 nan 8.250 nan 0.000 0.439 38 P HA 0.059 nan 4.420 nan 0.000 0.264 38 P C -0.535 176.825 177.300 0.099 0.000 1.193 38 P CA 0.009 63.143 63.100 0.057 0.000 0.763 38 P CB 0.650 32.356 31.700 0.010 0.000 0.810 39 G N 1.262 110.096 108.800 0.056 0.000 2.746 39 G HA2 0.528 4.529 3.960 0.069 0.000 0.297 39 G HA3 0.528 4.529 3.960 0.069 0.000 0.297 39 G C -1.088 173.775 174.900 -0.063 0.000 1.426 39 G CA -0.650 44.486 45.100 0.061 0.000 0.989 39 G HN 0.516 nan 8.290 nan 0.000 0.520 40 V N 0.185 119.991 119.914 -0.180 0.000 2.769 40 V HA 0.863 5.024 4.120 0.069 0.000 0.312 40 V C -0.556 175.280 176.094 -0.430 0.000 1.058 40 V CA -1.148 60.979 62.300 -0.288 0.000 0.952 40 V CB 1.576 33.099 31.823 -0.499 0.000 1.019 40 V HN 0.615 nan 8.190 nan 0.000 0.445 41 I N 4.481 124.733 120.570 -0.531 0.000 2.382 41 I HA 0.442 4.653 4.170 0.069 0.000 0.286 41 I C -0.810 175.092 176.117 -0.359 0.000 1.002 41 I CA -0.181 60.808 61.300 -0.517 0.000 1.135 41 I CB 1.474 39.002 38.000 -0.786 0.000 1.288 41 I HN 0.567 nan 8.210 nan 0.000 0.448 42 F N 6.165 126.155 119.950 0.065 0.000 2.410 42 F HA 0.356 4.912 4.527 0.049 0.000 0.348 42 F C 0.248 176.157 175.800 0.183 0.000 1.106 42 F CA -0.600 57.498 58.000 0.163 0.000 1.163 42 F CB 0.859 39.923 39.000 0.106 0.000 1.129 42 F HN 0.148 nan 8.300 nan 0.000 0.516 43 L N 4.012 125.485 121.223 0.415 0.000 2.260 43 L HA 0.262 4.643 4.340 0.069 0.000 0.289 43 L C 0.510 177.519 176.870 0.232 0.000 1.057 43 L CA -0.444 54.572 54.840 0.293 0.000 0.811 43 L CB 1.049 43.260 42.059 0.254 0.000 1.184 43 L HN 0.684 nan 8.230 nan 0.000 0.429 44 T N -0.247 114.416 114.554 0.182 0.000 2.899 44 T HA 0.177 4.568 4.350 0.069 0.000 0.284 44 T C 0.797 175.558 174.700 0.102 0.000 1.004 44 T CA -0.746 61.433 62.100 0.131 0.000 1.043 44 T CB 1.326 70.259 68.868 0.108 0.000 1.013 44 T HN 0.493 nan 8.240 nan 0.000 0.518 45 K N 0.051 120.498 120.400 0.079 0.000 2.643 45 K HA 0.110 4.471 4.320 0.069 0.000 0.193 45 K C 1.249 177.881 176.600 0.053 0.000 1.027 45 K CA 0.371 56.695 56.287 0.063 0.000 1.033 45 K CB -0.024 32.506 32.500 0.050 0.000 0.827 45 K HN 0.413 nan 8.250 nan 0.000 0.500 46 R N -1.345 119.189 120.500 0.057 0.000 2.659 46 R HA 0.108 4.490 4.340 0.069 0.000 0.418 46 R C 0.509 176.840 176.300 0.053 0.000 1.076 46 R CA 0.385 56.513 56.100 0.047 0.000 1.093 46 R CB 1.042 31.366 30.300 0.041 0.000 1.400 46 R HN 0.270 nan 8.270 nan 0.000 0.583 47 G N 0.808 109.647 108.800 0.064 0.000 2.267 47 G HA2 -0.355 3.646 3.960 0.069 0.000 0.257 47 G HA3 -0.355 3.646 3.960 0.069 0.000 0.257 47 G C -0.037 174.916 174.900 0.088 0.000 0.998 47 G CA 0.043 45.184 45.100 0.070 0.000 0.620 47 G HN 0.239 nan 8.290 nan 0.000 0.529 48 R N 1.496 122.049 120.500 0.087 0.000 2.486 48 R HA 0.410 4.791 4.340 0.069 0.000 0.303 48 R C 0.613 176.992 176.300 0.133 0.000 0.958 48 R CA 0.591 56.749 56.100 0.097 0.000 1.077 48 R CB 0.166 30.518 30.300 0.087 0.000 0.921 48 R HN 0.620 nan 8.270 nan 0.000 0.406 49 Q N 1.597 121.479 119.800 0.137 0.000 2.278 49 Q HA 0.465 4.847 4.340 0.069 0.000 0.257 49 Q C -0.849 175.237 176.000 0.144 0.000 0.928 49 Q CA -0.664 55.239 55.803 0.166 0.000 0.932 49 Q CB 2.015 30.861 28.738 0.180 0.000 1.221 49 Q HN 0.266 nan 8.270 nan 0.000 0.434 50 V N 1.909 121.928 119.914 0.175 0.000 2.531 50 V HA 0.259 4.420 4.120 0.069 0.000 0.301 50 V C -0.197 176.003 176.094 0.178 0.000 1.034 50 V CA -1.023 61.385 62.300 0.181 0.000 0.865 50 V CB 1.770 33.726 31.823 0.221 0.000 0.995 50 V HN 0.917 nan 8.190 nan 0.000 0.424 51 c N 4.266 122.948 118.600 0.138 0.000 2.637 51 c HA 0.708 5.320 4.570 0.069 0.000 0.418 51 c C 0.830 175.073 174.090 0.255 0.000 1.319 51 c CA 0.144 56.553 56.329 0.133 0.000 1.949 51 c CB -0.244 42.325 42.510 0.099 0.000 2.639 51 c HN 1.066 nan 8.230 nan 0.000 0.594 52 A N 2.746 125.673 122.820 0.179 0.000 2.515 52 A HA 0.573 4.934 4.320 0.069 0.000 0.298 52 A C -1.000 176.434 177.584 -0.249 0.000 1.059 52 A CA -0.370 51.727 52.037 0.099 0.000 0.698 52 A CB 0.966 20.026 19.000 0.100 0.000 1.289 52 A HN 0.758 nan 8.150 nan 0.000 0.404 53 D N 1.880 121.922 120.400 -0.598 0.000 2.393 53 D HA 0.093 4.774 4.640 0.069 0.000 0.232 53 D C 1.291 177.243 176.300 -0.580 0.000 1.192 53 D CA -0.204 53.181 54.000 -1.025 0.000 0.882 53 D CB 0.851 40.997 40.800 -1.091 0.000 1.038 53 D HN 0.550 nan 8.370 nan 0.000 0.499 54 K N 1.545 121.660 120.400 -0.474 0.000 2.519 54 K HA -0.122 4.239 4.320 0.069 0.000 0.196 54 K C 0.957 177.378 176.600 -0.298 0.000 1.041 54 K CA 0.696 56.753 56.287 -0.384 0.000 0.954 54 K CB -0.105 32.212 32.500 -0.305 0.000 0.774 54 K HN 0.205 nan 8.250 nan 0.000 0.480 55 S N 0.101 115.637 115.700 -0.273 0.000 2.710 55 S HA 0.140 4.651 4.470 0.069 0.000 0.224 55 S C -0.113 174.392 174.600 -0.159 0.000 0.948 55 S CA -0.568 57.525 58.200 -0.179 0.000 0.949 55 S CB -0.019 63.102 63.200 -0.133 0.000 0.778 55 S HN 0.259 nan 8.310 nan 0.000 0.498 56 K N 0.621 120.888 120.400 -0.221 0.000 2.259 56 K HA 0.377 4.739 4.320 0.069 0.000 0.249 56 K C -0.139 176.354 176.600 -0.177 0.000 0.942 56 K CA -0.746 55.450 56.287 -0.151 0.000 0.816 56 K CB 1.290 33.735 32.500 -0.091 0.000 1.155 56 K HN -0.124 nan 8.250 nan 0.000 0.428 57 D N 1.702 122.078 120.400 -0.039 0.000 2.133 57 D HA -0.219 4.462 4.640 0.069 0.000 0.195 57 D C 1.604 177.900 176.300 -0.007 0.000 0.997 57 D CA 1.393 55.384 54.000 -0.014 0.000 0.840 57 D CB 0.067 40.895 40.800 0.046 0.000 0.947 57 D HN 0.702 nan 8.370 nan 0.000 0.452 58 W N 1.121 122.381 121.300 -0.066 0.000 2.476 58 W HA 0.009 4.709 4.660 0.066 0.000 0.281 58 W C 1.767 178.231 176.519 -0.092 0.000 1.230 58 W CA 0.302 57.600 57.345 -0.077 0.000 1.287 58 W CB -1.184 28.230 29.460 -0.077 0.000 1.108 58 W HN -0.126 nan 8.180 nan 0.000 0.567 59 V N 2.935 122.191 119.914 -1.097 0.000 2.379 59 V HA -0.234 3.927 4.120 0.069 0.000 0.245 59 V C 2.611 178.431 176.094 -0.458 0.000 1.044 59 V CA 2.219 63.936 62.300 -0.971 0.000 1.036 59 V CB -0.410 30.812 31.823 -1.001 0.000 0.664 59 V HN 0.038 nan 8.190 nan 0.000 0.453 60 K N -0.431 119.748 120.400 -0.369 0.000 2.103 60 K HA -0.202 4.159 4.320 0.069 0.000 0.207 60 K C 2.226 178.717 176.600 -0.181 0.000 1.048 60 K CA 1.415 57.549 56.287 -0.255 0.000 0.930 60 K CB -0.271 32.122 32.500 -0.178 0.000 0.716 60 K HN 0.297 nan 8.250 nan 0.000 0.444 61 K N 1.309 121.628 120.400 -0.136 0.000 2.001 61 K HA -0.125 4.236 4.320 0.069 0.000 0.214 61 K C 2.072 178.619 176.600 -0.089 0.000 1.050 61 K CA 1.387 57.631 56.287 -0.071 0.000 0.934 61 K CB -0.797 31.695 32.500 -0.014 0.000 0.718 61 K HN 0.141 nan 8.250 nan 0.000 0.443 62 L N 0.236 121.371 121.223 -0.147 0.000 2.191 62 L HA -0.099 4.282 4.340 0.069 0.000 0.212 62 L C 2.370 179.158 176.870 -0.138 0.000 1.103 62 L CA 0.943 55.684 54.840 -0.164 0.000 0.769 62 L CB -0.427 41.365 42.059 -0.444 0.000 0.908 62 L HN 0.181 nan 8.230 nan 0.000 0.438 63 M N -1.227 118.196 119.600 -0.294 0.000 2.394 63 M HA -0.158 4.363 4.480 0.069 0.000 0.264 63 M C 2.105 178.420 176.300 0.025 0.000 1.073 63 M CA 1.406 56.390 55.300 -0.527 0.000 1.111 63 M CB -0.242 31.929 32.600 -0.716 0.000 1.401 63 M HN 0.327 nan 8.290 nan 0.000 0.448 64 Q N 0.364 120.169 119.800 0.008 0.000 1.984 64 Q HA -0.127 4.254 4.340 0.069 0.000 0.196 64 Q C 1.988 178.057 176.000 0.114 0.000 0.975 64 Q CA 1.194 57.042 55.803 0.076 0.000 0.827 64 Q CB -0.081 28.674 28.738 0.028 0.000 0.894 64 Q HN 0.547 nan 8.270 nan 0.000 0.438 65 Q N -0.020 119.825 119.800 0.075 0.000 2.291 65 Q HA -0.025 4.356 4.340 0.069 0.000 0.206 65 Q C 0.172 176.246 176.000 0.124 0.000 0.976 65 Q CA 0.533 56.382 55.803 0.076 0.000 0.875 65 Q CB 0.115 28.876 28.738 0.039 0.000 0.927 65 Q HN 0.271 nan 8.270 nan 0.000 0.450 66 L N 2.023 123.368 121.223 0.203 0.000 2.325 66 L HA 0.403 4.785 4.340 0.069 0.000 0.278 66 L C -2.245 174.860 176.870 0.391 0.000 1.023 66 L CA -2.437 52.586 54.840 0.305 0.000 0.811 66 L CB 1.338 43.637 42.059 0.399 0.000 1.249 66 L HN -0.092 nan 8.230 nan 0.000 0.431 67 P HA 0.119 nan 4.420 nan 0.000 0.278 67 P C -0.620 176.681 177.300 0.001 0.000 1.238 67 P CA -0.292 62.885 63.100 0.128 0.000 0.794 67 P CB 1.607 33.351 31.700 0.074 0.000 0.955 68 V N 3.204 122.977 119.914 -0.235 0.000 2.546 68 V HA 0.079 4.240 4.120 0.069 0.000 0.284 68 V C 0.501 176.416 176.094 -0.300 0.000 1.050 68 V CA 0.004 61.941 62.300 -0.606 0.000 0.981 68 V CB 0.693 32.054 31.823 -0.771 0.000 0.990 68 V HN 0.633 nan 8.190 nan 0.000 0.474 69 T N 6.058 120.466 114.554 -0.244 0.000 2.765 69 T HA -0.034 4.358 4.350 0.069 0.000 0.275 69 T C 1.271 175.875 174.700 -0.160 0.000 1.007 69 T CA 0.509 62.532 62.100 -0.128 0.000 1.175 69 T CB 0.615 69.421 68.868 -0.102 0.000 0.993 69 T HN 0.961 nan 8.240 nan 0.000 0.510 70 A N 3.343 126.091 122.820 -0.120 0.000 2.121 70 A HA 0.257 4.618 4.320 0.069 0.000 0.218 70 A C 1.646 179.154 177.584 -0.126 0.000 1.154 70 A CA 1.326 53.299 52.037 -0.106 0.000 0.679 70 A CB -0.410 18.547 19.000 -0.072 0.000 0.795 70 A HN 0.930 nan 8.150 nan 0.000 0.458 71 R N 0.000 120.396 120.500 -0.173 0.000 0.000 71 R HA 0.000 4.381 4.340 0.069 0.000 0.000 71 R CA 0.000 55.980 56.100 -0.200 0.000 0.000 71 R CB 0.000 30.172 30.300 -0.214 0.000 0.000 71 R HN 0.000 nan 8.270 nan 0.000 0.000