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 3abl_1_V DATA FIRST_RESID 3 DATA SEQUENCE ALAKPQMRGL LARRLRFHIV GAFMVSLGFA TFYKFAVAEK RKKAYADFYR DATA SEQUENCE NYDSMKDFEE MRKAGIFQSA K 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 3 A HA 0.000 nan 4.320 nan 0.000 0.000 3 A C 0.000 177.582 177.584 -0.004 0.000 0.000 3 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 3 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 4 L N 1.692 122.913 121.223 -0.004 0.000 2.307 4 L HA 0.711 5.051 4.340 0.000 0.000 0.284 4 L C 0.822 177.689 176.870 -0.005 0.000 1.023 4 L CA -0.612 54.225 54.840 -0.005 0.000 0.810 4 L CB 1.787 43.843 42.059 -0.005 0.000 1.231 4 L HN 0.988 nan 8.230 nan 0.000 0.423 5 A N 3.176 125.993 122.820 -0.006 0.000 2.304 5 A HA 0.279 4.599 4.320 0.000 0.000 0.271 5 A C -0.040 177.540 177.584 -0.006 0.000 1.091 5 A CA -0.451 51.583 52.037 -0.006 0.000 0.812 5 A CB 0.423 19.419 19.000 -0.006 0.000 1.056 5 A HN 0.742 nan 8.150 nan 0.000 0.489 6 K N 1.940 122.337 120.400 -0.006 0.000 2.412 6 K HA 0.274 4.594 4.320 0.000 0.000 0.284 6 K C -2.056 174.540 176.600 -0.008 0.000 1.046 6 K CA -0.972 55.311 56.287 -0.006 0.000 0.999 6 K CB 0.189 32.686 32.500 -0.006 0.000 0.941 6 K HN 0.576 nan 8.250 nan 0.000 0.474 7 P HA 0.086 nan 4.420 nan 0.000 0.281 7 P C -1.016 176.278 177.300 -0.011 0.000 1.264 7 P CA -0.677 62.416 63.100 -0.011 0.000 0.824 7 P CB 0.714 32.407 31.700 -0.012 0.000 1.092 8 Q N 0.671 120.463 119.800 -0.013 0.000 2.283 8 Q HA 0.015 4.355 4.340 0.000 0.000 0.301 8 Q C 0.462 176.456 176.000 -0.011 0.000 1.063 8 Q CA 1.050 56.845 55.803 -0.012 0.000 0.952 8 Q CB 0.569 29.298 28.738 -0.015 0.000 1.166 8 Q HN 0.479 nan 8.270 nan 0.000 0.381 9 M N 2.483 122.078 119.600 -0.008 0.000 2.279 9 M HA 0.160 4.640 4.480 0.000 0.000 0.299 9 M C -0.078 176.219 176.300 -0.005 0.000 0.970 9 M CA 0.313 55.609 55.300 -0.007 0.000 1.065 9 M CB 0.800 33.397 32.600 -0.006 0.000 1.669 9 M HN 0.244 nan 8.290 nan 0.000 0.582 10 R N 0.291 120.788 120.500 -0.004 0.000 2.589 10 R HA 0.641 4.981 4.340 0.000 0.000 0.293 10 R C 0.683 176.982 176.300 -0.001 0.000 0.963 10 R CA -0.295 55.803 56.100 -0.002 0.000 0.905 10 R CB 0.999 31.298 30.300 -0.001 0.000 1.144 10 R HN 0.241 nan 8.270 nan 0.000 0.459 11 G N 1.629 110.430 108.800 0.002 0.000 2.221 11 G HA2 -0.266 3.694 3.960 0.000 0.000 0.265 11 G HA3 -0.266 3.694 3.960 0.000 0.000 0.265 11 G C 0.512 175.416 174.900 0.007 0.000 1.041 11 G CA 0.261 45.364 45.100 0.005 0.000 0.807 11 G HN 0.581 nan 8.290 nan 0.000 0.502 12 L N -1.195 120.030 121.223 0.004 0.000 2.056 12 L HA -0.016 4.324 4.340 0.000 0.000 0.207 12 L C 2.851 179.731 176.870 0.016 0.000 1.078 12 L CA 1.508 56.350 54.840 0.004 0.000 0.749 12 L CB -0.447 41.611 42.059 -0.002 0.000 0.901 12 L HN 0.392 nan 8.230 nan 0.000 0.433 13 L N 0.277 121.510 121.223 0.017 0.000 1.989 13 L HA -0.209 4.131 4.340 0.000 0.000 0.211 13 L C 2.655 179.549 176.870 0.040 0.000 1.071 13 L CA 2.131 56.987 54.840 0.027 0.000 0.749 13 L CB -0.646 41.424 42.059 0.018 0.000 0.890 13 L HN 0.174 nan 8.230 nan 0.000 0.431 14 A N -0.672 122.167 122.820 0.032 0.000 1.972 14 A HA -0.243 4.077 4.320 0.000 0.000 0.219 14 A C 2.513 180.127 177.584 0.051 0.000 1.169 14 A CA 1.770 53.829 52.037 0.036 0.000 0.635 14 A CB -0.663 18.351 19.000 0.023 0.000 0.810 14 A HN 0.538 nan 8.150 nan 0.000 0.446 15 R N -0.364 120.162 120.500 0.044 0.000 2.066 15 R HA -0.123 4.217 4.340 0.000 0.000 0.232 15 R C 2.434 178.789 176.300 0.092 0.000 1.131 15 R CA 1.548 57.677 56.100 0.049 0.000 0.955 15 R CB -0.334 29.974 30.300 0.014 0.000 0.851 15 R HN 0.532 nan 8.270 nan 0.000 0.432 16 R N 0.491 121.052 120.500 0.101 0.000 2.096 16 R HA -0.162 4.178 4.340 0.000 0.000 0.235 16 R C 2.298 178.792 176.300 0.323 0.000 1.127 16 R CA 1.584 57.806 56.100 0.204 0.000 0.968 16 R CB -0.376 30.024 30.300 0.166 0.000 0.861 16 R HN 0.311 nan 8.270 nan 0.000 0.440 17 L N 1.150 122.488 121.223 0.191 0.000 2.017 17 L HA -0.124 4.216 4.340 0.000 0.000 0.208 17 L C 2.370 179.337 176.870 0.162 0.000 1.073 17 L CA 1.702 56.640 54.840 0.163 0.000 0.745 17 L CB -0.451 41.661 42.059 0.088 0.000 0.894 17 L HN 0.104 nan 8.230 nan 0.000 0.432 18 R N -1.299 119.280 120.500 0.132 0.000 2.082 18 R HA -0.238 4.102 4.340 0.000 0.000 0.234 18 R C 2.318 178.689 176.300 0.118 0.000 1.136 18 R CA 2.198 58.358 56.100 0.100 0.000 0.935 18 R CB -0.875 29.475 30.300 0.083 0.000 0.842 18 R HN 0.419 nan 8.270 nan 0.000 0.430 19 F N 0.777 120.714 119.950 -0.020 0.000 2.043 19 F HA -0.341 4.186 4.527 0.000 0.000 0.297 19 F C 2.182 177.913 175.800 -0.115 0.000 1.118 19 F CA 2.255 60.193 58.000 -0.102 0.000 1.202 19 F CB -0.236 38.648 39.000 -0.195 0.000 0.965 19 F HN 0.186 nan 8.300 nan 0.000 0.482 20 H N -0.861 118.267 119.070 0.095 0.000 2.470 20 H HA -0.065 4.491 4.556 0.000 0.000 0.289 20 H C 2.191 177.494 175.328 -0.041 0.000 1.033 20 H CA 1.143 57.178 56.048 -0.023 0.000 1.331 20 H CB -0.032 29.781 29.762 0.085 0.000 1.414 20 H HN 0.188 nan 8.280 nan 0.000 0.545 21 I N 0.094 120.727 120.570 0.105 0.000 2.179 21 I HA -0.211 3.959 4.170 0.000 0.000 0.242 21 I C 2.201 178.339 176.117 0.036 0.000 1.088 21 I CA 0.949 62.286 61.300 0.062 0.000 1.357 21 I CB -0.808 37.220 38.000 0.047 0.000 1.051 21 I HN 0.146 nan 8.210 nan 0.000 0.409 22 V N 1.130 121.031 119.914 -0.021 0.000 2.343 22 V HA -0.210 3.910 4.120 0.000 0.000 0.247 22 V C 2.658 178.747 176.094 -0.007 0.000 1.051 22 V CA 1.997 64.282 62.300 -0.026 0.000 1.036 22 V CB -1.398 30.378 31.823 -0.079 0.000 0.654 22 V HN 0.514 nan 8.190 nan 0.000 0.451 23 G N -0.393 108.308 108.800 -0.165 0.000 2.446 23 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 23 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 23 G C 1.768 176.649 174.900 -0.031 0.000 1.168 23 G CA 1.103 46.099 45.100 -0.174 0.000 0.771 23 G HN 0.620 nan 8.290 nan 0.000 0.551 24 A N 0.330 123.162 122.820 0.020 0.000 1.933 24 A HA 0.071 4.391 4.320 0.000 0.000 0.218 24 A C 2.162 179.790 177.584 0.073 0.000 1.175 24 A CA 1.599 53.659 52.037 0.040 0.000 0.628 24 A CB -0.527 18.503 19.000 0.050 0.000 0.814 24 A HN 0.474 nan 8.150 nan 0.000 0.444 25 F N 0.182 120.111 119.950 -0.035 0.000 2.102 25 F HA -0.221 4.306 4.527 0.000 0.000 0.298 25 F C 2.154 177.945 175.800 -0.015 0.000 1.105 25 F CA 2.045 60.033 58.000 -0.020 0.000 1.239 25 F CB -0.239 38.747 39.000 -0.023 0.000 0.991 25 F HN 0.102 nan 8.300 nan 0.000 0.474 26 M N 0.464 120.057 119.600 -0.011 0.000 2.082 26 M HA -0.196 4.284 4.480 0.000 0.000 0.258 26 M C 2.347 178.563 176.300 -0.140 0.000 1.071 26 M CA 1.529 56.754 55.300 -0.124 0.000 1.103 26 M CB -1.706 30.877 32.600 -0.029 0.000 1.307 26 M HN 0.107 nan 8.290 nan 0.000 0.409 27 V N -0.063 119.808 119.914 -0.071 0.000 2.380 27 V HA -0.304 3.816 4.120 0.000 0.000 0.251 27 V C 2.529 178.612 176.094 -0.019 0.000 1.063 27 V CA 2.026 64.302 62.300 -0.039 0.000 1.055 27 V CB -0.930 30.873 31.823 -0.033 0.000 0.657 27 V HN 0.460 nan 8.190 nan 0.000 0.455 28 S N -0.455 115.205 115.700 -0.067 0.000 2.348 28 S HA -0.154 4.316 4.470 0.000 0.000 0.221 28 S C 1.865 176.455 174.600 -0.017 0.000 1.033 28 S CA 1.328 59.508 58.200 -0.033 0.000 1.010 28 S CB -0.413 62.739 63.200 -0.080 0.000 0.891 28 S HN 0.326 nan 8.310 nan 0.000 0.442 29 L N 1.628 122.730 121.223 -0.203 0.000 2.026 29 L HA -0.232 4.108 4.340 0.000 0.000 0.231 29 L C 2.603 179.444 176.870 -0.049 0.000 1.095 29 L CA 2.324 57.048 54.840 -0.193 0.000 0.810 29 L CB -1.732 40.117 42.059 -0.351 0.000 0.909 29 L HN 0.440 nan 8.230 nan 0.000 0.444 30 G N -2.491 106.295 108.800 -0.024 0.000 2.432 30 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 30 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 30 G C 1.623 176.598 174.900 0.125 0.000 1.135 30 G CA 0.770 45.890 45.100 0.033 0.000 0.767 30 G HN 0.403 nan 8.290 nan 0.000 0.550 31 F N 2.162 122.125 119.950 0.021 0.000 2.084 31 F HA 0.114 4.641 4.527 0.000 0.000 0.296 31 F C 2.865 178.782 175.800 0.195 0.000 1.111 31 F CA 1.499 59.566 58.000 0.111 0.000 1.224 31 F CB -0.273 38.754 39.000 0.043 0.000 0.991 31 F HN 0.221 nan 8.300 nan 0.000 0.471 32 A N -0.247 122.643 122.820 0.116 0.000 1.927 32 A HA -0.272 4.048 4.320 0.000 0.000 0.220 32 A C 2.169 179.759 177.584 0.011 0.000 1.185 32 A CA 2.632 54.683 52.037 0.022 0.000 0.639 32 A CB -1.555 17.471 19.000 0.043 0.000 0.820 32 A HN 0.496 nan 8.150 nan 0.000 0.451 33 T N -1.065 113.509 114.554 0.033 0.000 2.643 33 T HA -0.133 4.217 4.350 0.000 0.000 0.264 33 T C 1.604 176.351 174.700 0.079 0.000 1.045 33 T CA 1.606 63.733 62.100 0.046 0.000 1.155 33 T CB -0.467 68.419 68.868 0.031 0.000 0.863 33 T HN 0.545 nan 8.240 nan 0.000 0.420 34 F N 0.715 120.626 119.950 -0.065 0.000 2.087 34 F HA -0.241 4.286 4.527 0.000 0.000 0.299 34 F C 2.148 177.918 175.800 -0.050 0.000 1.100 34 F CA 1.466 59.442 58.000 -0.041 0.000 1.226 34 F CB -0.571 38.387 39.000 -0.071 0.000 0.983 34 F HN 0.244 nan 8.300 nan 0.000 0.479 35 Y N 0.954 121.013 120.300 -0.402 0.000 2.200 35 Y HA -0.133 4.417 4.550 0.000 0.000 0.290 35 Y C 2.397 178.113 175.900 -0.305 0.000 1.137 35 Y CA 1.855 59.646 58.100 -0.516 0.000 1.163 35 Y CB -0.363 37.738 38.460 -0.598 0.000 0.988 35 Y HN -0.004 nan 8.280 nan 0.000 0.518 36 K N -0.774 119.627 120.400 0.002 0.000 2.360 36 K HA -0.164 4.156 4.320 0.000 0.000 0.201 36 K C 1.601 178.171 176.600 -0.050 0.000 1.046 36 K CA 1.290 57.571 56.287 -0.010 0.000 0.945 36 K CB -0.202 32.324 32.500 0.043 0.000 0.750 36 K HN 0.404 nan 8.250 nan 0.000 0.464 37 F N -0.167 119.634 119.950 -0.248 0.000 2.315 37 F HA 0.124 4.651 4.527 0.000 0.000 0.284 37 F C 1.850 177.445 175.800 -0.343 0.000 1.049 37 F CA 0.714 58.573 58.000 -0.236 0.000 1.323 37 F CB 0.014 38.908 39.000 -0.177 0.000 1.113 37 F HN -0.129 nan 8.300 nan 0.000 0.544 38 A N -0.648 121.863 122.820 -0.515 0.000 2.169 38 A HA 0.226 4.546 4.320 0.000 0.000 0.212 38 A C 1.530 178.748 177.584 -0.611 0.000 1.153 38 A CA 1.453 53.087 52.037 -0.673 0.000 0.756 38 A CB -0.446 17.988 19.000 -0.944 0.000 0.813 38 A HN 0.309 nan 8.150 nan 0.000 0.471 39 V N -2.342 117.180 119.914 -0.652 0.000 3.161 39 V HA 0.193 4.313 4.120 0.000 0.000 0.221 39 V C 2.542 178.385 176.094 -0.418 0.000 1.296 39 V CA 0.843 62.766 62.300 -0.628 0.000 1.306 39 V CB -0.511 30.630 31.823 -1.137 0.000 1.171 39 V HN 0.375 nan 8.190 nan 0.000 0.513 40 A N -0.162 122.434 122.820 -0.374 0.000 1.855 40 A HA -0.059 4.261 4.320 0.000 0.000 0.213 40 A C 1.993 179.491 177.584 -0.143 0.000 1.195 40 A CA 1.418 53.347 52.037 -0.179 0.000 0.610 40 A CB -0.381 18.587 19.000 -0.054 0.000 0.837 40 A HN 0.429 nan 8.150 nan 0.000 0.444 41 E N 0.201 120.306 120.200 -0.158 0.000 2.077 41 E HA -0.165 4.185 4.350 0.000 0.000 0.193 41 E C 1.920 178.422 176.600 -0.163 0.000 0.989 41 E CA 1.147 57.470 56.400 -0.128 0.000 0.800 41 E CB -0.356 29.279 29.700 -0.109 0.000 0.746 41 E HN 0.642 nan 8.360 nan 0.000 0.452 42 K N 0.790 121.034 120.400 -0.259 0.000 2.074 42 K HA -0.228 4.092 4.320 0.000 0.000 0.209 42 K C 2.238 178.765 176.600 -0.122 0.000 1.048 42 K CA 1.724 57.867 56.287 -0.241 0.000 0.926 42 K CB -0.039 32.268 32.500 -0.321 0.000 0.713 42 K HN -0.064 nan 8.250 nan 0.000 0.444 43 R N 0.797 121.241 120.500 -0.093 0.000 2.073 43 R HA -0.061 4.279 4.340 0.000 0.000 0.229 43 R C 2.037 178.403 176.300 0.110 0.000 1.120 43 R CA 1.531 57.644 56.100 0.021 0.000 0.967 43 R CB 0.083 30.377 30.300 -0.010 0.000 0.862 43 R HN 0.104 nan 8.270 nan 0.000 0.436 44 K N 0.102 120.519 120.400 0.027 0.000 2.148 44 K HA -0.109 4.211 4.320 0.000 0.000 0.204 44 K C 2.011 178.663 176.600 0.087 0.000 1.050 44 K CA 1.144 57.463 56.287 0.054 0.000 0.942 44 K CB 0.007 32.509 32.500 0.004 0.000 0.724 44 K HN 0.090 nan 8.250 nan 0.000 0.446 45 K N 0.828 121.247 120.400 0.032 0.000 2.062 45 K HA -0.044 4.276 4.320 0.000 0.000 0.205 45 K C 2.146 178.771 176.600 0.041 0.000 1.051 45 K CA 0.967 57.266 56.287 0.021 0.000 0.941 45 K CB -0.028 32.450 32.500 -0.036 0.000 0.719 45 K HN 0.084 nan 8.250 nan 0.000 0.440 46 A N 0.480 123.316 122.820 0.026 0.000 1.908 46 A HA -0.200 4.120 4.320 0.000 0.000 0.218 46 A C 1.944 179.501 177.584 -0.045 0.000 1.181 46 A CA 1.449 53.469 52.037 -0.030 0.000 0.627 46 A CB -0.835 18.111 19.000 -0.090 0.000 0.818 46 A HN 0.387 nan 8.150 nan 0.000 0.445 47 Y N -0.381 119.941 120.300 0.036 0.000 2.220 47 Y HA -0.003 4.546 4.550 0.000 0.000 0.291 47 Y C 2.931 178.971 175.900 0.234 0.000 1.129 47 Y CA 0.938 59.115 58.100 0.128 0.000 1.161 47 Y CB -0.522 38.009 38.460 0.120 0.000 0.997 47 Y HN 0.327 nan 8.280 nan 0.000 0.522 48 A N 0.135 123.125 122.820 0.283 0.000 1.877 48 A HA -0.185 4.135 4.320 0.000 0.000 0.216 48 A C 1.870 179.552 177.584 0.163 0.000 1.186 48 A CA 1.987 54.154 52.037 0.216 0.000 0.620 48 A CB -0.771 18.310 19.000 0.135 0.000 0.822 48 A HN 0.354 nan 8.150 nan 0.000 0.443 49 D N -1.063 119.398 120.400 0.101 0.000 2.149 49 D HA -0.159 4.481 4.640 0.000 0.000 0.198 49 D C 1.548 177.872 176.300 0.040 0.000 0.990 49 D CA 1.233 55.266 54.000 0.055 0.000 0.839 49 D CB -0.425 40.387 40.800 0.020 0.000 0.948 49 D HN 0.498 nan 8.370 nan 0.000 0.460 50 F N -0.107 119.765 119.950 -0.130 0.000 2.113 50 F HA -0.171 4.356 4.527 0.000 0.000 0.297 50 F C 1.804 177.454 175.800 -0.250 0.000 1.103 50 F CA 1.275 59.096 58.000 -0.299 0.000 1.248 50 F CB -0.258 38.384 39.000 -0.596 0.000 0.999 50 F HN -0.048 nan 8.300 nan 0.000 0.475 51 Y N -0.599 119.785 120.300 0.140 0.000 2.511 51 Y HA 0.092 4.642 4.550 0.000 0.000 0.279 51 Y C 2.382 178.338 175.900 0.095 0.000 1.157 51 Y CA 0.224 58.398 58.100 0.124 0.000 1.300 51 Y CB -0.301 38.259 38.460 0.166 0.000 1.052 51 Y HN -0.040 nan 8.280 nan 0.000 0.529 52 R N 0.780 121.377 120.500 0.161 0.000 2.073 52 R HA -0.098 4.242 4.340 0.000 0.000 0.234 52 R C 0.483 176.832 176.300 0.082 0.000 1.134 52 R CA 1.642 57.809 56.100 0.112 0.000 0.952 52 R CB 0.046 30.385 30.300 0.065 0.000 0.850 52 R HN 0.244 nan 8.270 nan 0.000 0.433 53 N N -0.384 118.339 118.700 0.040 0.000 2.338 53 N HA -0.039 4.701 4.740 0.000 0.000 0.251 53 N C -1.220 174.291 175.510 0.002 0.000 1.199 53 N CA -0.205 52.853 53.050 0.013 0.000 0.879 53 N CB 0.620 39.095 38.487 -0.019 0.000 1.159 53 N HN 0.143 nan 8.380 nan 0.000 0.514 54 Y N 2.313 122.553 120.300 -0.099 0.000 2.526 54 Y HA 0.084 4.634 4.550 0.000 0.000 0.330 54 Y C -0.079 175.805 175.900 -0.026 0.000 1.156 54 Y CA -0.113 57.903 58.100 -0.141 0.000 1.419 54 Y CB 0.507 38.888 38.460 -0.132 0.000 1.250 54 Y HN -0.044 nan 8.280 nan 0.000 0.540 55 D N 3.786 123.828 120.400 -0.598 0.000 2.454 55 D HA 0.156 4.796 4.640 0.000 0.000 0.247 55 D C 0.468 176.334 176.300 -0.723 0.000 1.129 55 D CA -0.037 53.685 54.000 -0.464 0.000 0.877 55 D CB 0.995 41.654 40.800 -0.235 0.000 1.082 55 D HN 0.602 nan 8.370 nan 0.000 0.537 56 S N 3.722 119.026 115.700 -0.660 0.000 2.387 56 S HA -0.151 4.319 4.470 0.000 0.000 0.226 56 S C 1.933 176.484 174.600 -0.081 0.000 1.026 56 S CA 0.264 58.208 58.200 -0.428 0.000 0.972 56 S CB -0.178 62.992 63.200 -0.050 0.000 0.814 56 S HN 0.415 nan 8.310 nan 0.000 0.477 57 M N 2.098 121.667 119.600 -0.052 0.000 2.080 57 M HA -0.049 4.431 4.480 0.000 0.000 0.260 57 M C 2.335 178.693 176.300 0.097 0.000 1.068 57 M CA 1.730 57.067 55.300 0.062 0.000 1.109 57 M CB -1.219 31.390 32.600 0.016 0.000 1.342 57 M HN 0.468 nan 8.290 nan 0.000 0.405 58 K N -0.150 120.240 120.400 -0.016 0.000 2.097 58 K HA -0.219 4.101 4.320 0.000 0.000 0.206 58 K C 1.677 178.284 176.600 0.012 0.000 1.049 58 K CA 1.725 58.003 56.287 -0.014 0.000 0.933 58 K CB -0.090 32.369 32.500 -0.069 0.000 0.717 58 K HN 0.164 nan 8.250 nan 0.000 0.442 59 D N 0.045 120.445 120.400 0.001 0.000 2.097 59 D HA -0.190 4.450 4.640 0.000 0.000 0.197 59 D C 1.722 178.138 176.300 0.193 0.000 0.984 59 D CA 0.936 54.999 54.000 0.104 0.000 0.826 59 D CB -0.198 40.718 40.800 0.192 0.000 0.973 59 D HN 0.281 nan 8.370 nan 0.000 0.460 60 F N 0.980 120.998 119.950 0.112 0.000 2.134 60 F HA -0.119 4.408 4.527 0.000 0.000 0.299 60 F C 2.218 178.135 175.800 0.195 0.000 1.097 60 F CA 1.473 59.591 58.000 0.197 0.000 1.264 60 F CB -0.051 39.013 39.000 0.107 0.000 1.001 60 F HN -0.113 nan 8.300 nan 0.000 0.479 61 E N 0.526 120.699 120.200 -0.045 0.000 2.106 61 E HA -0.175 4.175 4.350 0.000 0.000 0.192 61 E C 2.013 178.513 176.600 -0.166 0.000 0.984 61 E CA 1.494 57.785 56.400 -0.180 0.000 0.806 61 E CB -0.151 29.559 29.700 0.017 0.000 0.750 61 E HN 0.568 nan 8.360 nan 0.000 0.458 62 E N -0.362 119.792 120.200 -0.077 0.000 2.058 62 E HA -0.229 4.121 4.350 0.000 0.000 0.194 62 E C 2.043 178.573 176.600 -0.117 0.000 0.997 62 E CA 1.482 57.840 56.400 -0.072 0.000 0.801 62 E CB -0.132 29.551 29.700 -0.027 0.000 0.746 62 E HN 0.333 nan 8.360 nan 0.000 0.450 63 M N -0.047 119.476 119.600 -0.128 0.000 2.132 63 M HA -0.138 4.342 4.480 0.000 0.000 0.263 63 M C 2.489 178.583 176.300 -0.343 0.000 1.065 63 M CA 1.235 56.394 55.300 -0.235 0.000 1.122 63 M CB -0.178 32.298 32.600 -0.207 0.000 1.365 63 M HN -0.007 nan 8.290 nan 0.000 0.411 64 R N 0.969 121.308 120.500 -0.269 0.000 2.080 64 R HA -0.195 4.145 4.340 0.000 0.000 0.236 64 R C 2.004 178.222 176.300 -0.136 0.000 1.137 64 R CA 1.932 57.937 56.100 -0.158 0.000 0.943 64 R CB -0.113 29.945 30.300 -0.403 0.000 0.846 64 R HN 0.190 nan 8.270 nan 0.000 0.431 65 K N -0.371 119.944 120.400 -0.142 0.000 2.218 65 K HA -0.124 4.196 4.320 0.000 0.000 0.205 65 K C 1.748 178.295 176.600 -0.088 0.000 1.046 65 K CA 1.454 57.687 56.287 -0.090 0.000 0.933 65 K CB -0.068 32.387 32.500 -0.075 0.000 0.728 65 K HN 0.307 nan 8.250 nan 0.000 0.454 66 A N -0.025 122.721 122.820 -0.122 0.000 2.206 66 A HA 0.162 4.482 4.320 0.000 0.000 0.211 66 A C 1.381 178.891 177.584 -0.124 0.000 1.158 66 A CA 0.798 52.764 52.037 -0.119 0.000 0.761 66 A CB -0.409 18.509 19.000 -0.136 0.000 0.801 66 A HN 0.391 nan 8.150 nan 0.000 0.473 67 G N 0.112 108.836 108.800 -0.127 0.000 2.160 67 G HA2 -0.339 3.621 3.960 0.000 0.000 0.251 67 G HA3 -0.339 3.621 3.960 0.000 0.000 0.251 67 G C 0.805 175.611 174.900 -0.156 0.000 1.008 67 G CA 0.708 45.749 45.100 -0.098 0.000 0.724 67 G HN 1.333 nan 8.290 nan 0.000 0.514 68 I N -3.311 117.057 120.570 -0.336 0.000 2.614 68 I HA 0.358 4.528 4.170 0.000 0.000 0.258 68 I C 1.185 177.110 176.117 -0.320 0.000 1.189 68 I CA 0.362 61.412 61.300 -0.415 0.000 1.462 68 I CB -0.106 37.551 38.000 -0.572 0.000 1.092 68 I HN 0.120 nan 8.210 nan 0.000 0.442 69 F N 1.367 121.322 119.950 0.009 0.000 2.385 69 F HA 0.286 4.813 4.527 0.000 0.000 0.336 69 F C 1.649 177.471 175.800 0.038 0.000 1.100 69 F CA -0.486 57.540 58.000 0.042 0.000 1.116 69 F CB 1.158 40.207 39.000 0.080 0.000 1.166 69 F HN -0.022 nan 8.300 nan 0.000 0.511 70 Q N 1.180 121.153 119.800 0.289 0.000 2.137 70 Q HA -0.134 4.206 4.340 0.000 0.000 0.198 70 Q C 1.833 177.922 176.000 0.148 0.000 0.960 70 Q CA 1.808 57.711 55.803 0.167 0.000 0.847 70 Q CB 0.143 28.958 28.738 0.129 0.000 0.915 70 Q HN 0.807 nan 8.270 nan 0.000 0.448 71 S N -1.273 114.520 115.700 0.155 0.000 2.503 71 S HA 0.355 4.825 4.470 0.000 0.000 0.215 71 S C 0.484 175.134 174.600 0.083 0.000 1.003 71 S CA 0.034 58.283 58.200 0.082 0.000 0.910 71 S CB 0.874 64.091 63.200 0.029 0.000 0.790 71 S HN 0.321 nan 8.310 nan 0.000 0.514 72 A N 2.008 124.915 122.820 0.144 0.000 2.646 72 A HA 0.635 4.955 4.320 0.000 0.000 0.312 72 A C -0.061 177.649 177.584 0.210 0.000 1.245 72 A CA -0.820 51.319 52.037 0.170 0.000 0.755 72 A CB 0.661 19.804 19.000 0.239 0.000 1.132 72 A HN 0.094 nan 8.150 nan 0.000 0.458 73 K N 0.000 120.481 120.400 0.134 0.000 0.000 73 K HA 0.000 4.320 4.320 0.000 0.000 0.000 73 K CA 0.000 56.346 56.287 0.098 0.000 0.000 73 K CB 0.000 32.540 32.500 0.067 0.000 0.000 73 K HN 0.000 nan 8.250 nan 0.000 0.000