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 2eil_1_I DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.699 174.700 -0.002 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 3 A N 2.189 125.008 122.820 -0.002 0.000 2.292 3 A HA 0.856 5.176 4.320 0.000 0.000 0.265 3 A C -0.368 177.214 177.584 -0.003 0.000 1.133 3 A CA -0.395 51.641 52.037 -0.002 0.000 0.807 3 A CB 0.153 19.152 19.000 -0.002 0.000 1.102 3 A HN 0.756 nan 8.150 nan 0.000 0.502 4 L N -0.300 120.922 121.223 -0.003 0.000 2.346 4 L HA 0.606 4.946 4.340 0.000 0.000 0.274 4 L C 0.566 177.434 176.870 -0.003 0.000 1.007 4 L CA -0.689 54.149 54.840 -0.003 0.000 0.818 4 L CB 1.809 43.866 42.059 -0.004 0.000 1.284 4 L HN 0.803 nan 8.230 nan 0.000 0.424 5 A N 2.447 125.265 122.820 -0.004 0.000 2.407 5 A HA 0.207 4.527 4.320 0.000 0.000 0.248 5 A C -0.012 177.570 177.584 -0.004 0.000 1.082 5 A CA -0.266 51.769 52.037 -0.004 0.000 0.785 5 A CB 0.284 19.281 19.000 -0.004 0.000 1.020 5 A HN 0.724 nan 8.150 nan 0.000 0.489 6 K N 3.168 123.565 120.400 -0.004 0.000 2.363 6 K HA 0.225 4.545 4.320 0.000 0.000 0.289 6 K C -1.830 174.767 176.600 -0.005 0.000 1.063 6 K CA -1.041 55.244 56.287 -0.004 0.000 0.967 6 K CB 0.229 32.727 32.500 -0.003 0.000 0.987 6 K HN 0.652 nan 8.250 nan 0.000 0.473 7 P HA 0.060 nan 4.420 nan 0.000 0.282 7 P C -0.890 176.406 177.300 -0.007 0.000 1.287 7 P CA -0.619 62.476 63.100 -0.008 0.000 0.792 7 P CB 0.615 32.309 31.700 -0.009 0.000 1.163 8 Q N 0.475 120.270 119.800 -0.009 0.000 2.297 8 Q HA 0.147 4.487 4.340 0.000 0.000 0.267 8 Q C 0.298 176.294 176.000 -0.007 0.000 1.006 8 Q CA 0.610 56.409 55.803 -0.007 0.000 0.896 8 Q CB 0.887 29.620 28.738 -0.009 0.000 1.186 8 Q HN 0.446 nan 8.270 nan 0.000 0.392 9 M N 2.802 122.399 119.600 -0.005 0.000 2.279 9 M HA 0.198 4.678 4.480 0.000 0.000 0.306 9 M C -0.054 176.245 176.300 -0.003 0.000 0.965 9 M CA 0.234 55.532 55.300 -0.004 0.000 1.038 9 M CB 0.853 33.450 32.600 -0.004 0.000 1.636 9 M HN 0.223 nan 8.290 nan 0.000 0.574 10 R N -0.116 120.383 120.500 -0.001 0.000 2.778 10 R HA 0.639 4.979 4.340 0.000 0.000 0.277 10 R C 0.688 176.989 176.300 0.003 0.000 0.977 10 R CA -0.464 55.637 56.100 0.001 0.000 0.950 10 R CB 0.932 31.233 30.300 0.001 0.000 1.165 10 R HN 0.206 nan 8.270 nan 0.000 0.474 11 G N 1.413 110.216 108.800 0.004 0.000 2.341 11 G HA2 -0.271 3.689 3.960 0.000 0.000 0.292 11 G HA3 -0.271 3.689 3.960 0.000 0.000 0.292 11 G C 0.552 175.458 174.900 0.010 0.000 1.021 11 G CA 0.441 45.546 45.100 0.008 0.000 0.905 11 G HN 0.573 nan 8.290 nan 0.000 0.508 12 L N -1.382 119.844 121.223 0.006 0.000 2.093 12 L HA -0.006 4.334 4.340 0.000 0.000 0.208 12 L C 2.810 179.688 176.870 0.013 0.000 1.085 12 L CA 1.446 56.288 54.840 0.004 0.000 0.755 12 L CB -0.393 41.665 42.059 -0.003 0.000 0.904 12 L HN 0.407 nan 8.230 nan 0.000 0.435 13 L N 0.027 121.259 121.223 0.015 0.000 2.044 13 L HA -0.083 4.257 4.340 0.000 0.000 0.205 13 L C 2.658 179.550 176.870 0.037 0.000 1.075 13 L CA 1.804 56.657 54.840 0.022 0.000 0.747 13 L CB -0.514 41.553 42.059 0.014 0.000 0.903 13 L HN 0.125 nan 8.230 nan 0.000 0.435 14 A N -0.190 122.648 122.820 0.031 0.000 1.902 14 A HA -0.229 4.091 4.320 0.000 0.000 0.217 14 A C 2.494 180.111 177.584 0.055 0.000 1.181 14 A CA 1.689 53.749 52.037 0.038 0.000 0.623 14 A CB -0.730 18.285 19.000 0.026 0.000 0.818 14 A HN 0.482 nan 8.150 nan 0.000 0.443 15 R N 0.304 120.833 120.500 0.049 0.000 2.081 15 R HA -0.136 4.204 4.340 0.000 0.000 0.235 15 R C 2.275 178.635 176.300 0.101 0.000 1.131 15 R CA 1.955 58.091 56.100 0.060 0.000 0.960 15 R CB -0.621 29.697 30.300 0.030 0.000 0.856 15 R HN 0.599 nan 8.270 nan 0.000 0.436 16 R N 0.370 120.927 120.500 0.095 0.000 2.096 16 R HA -0.140 4.200 4.340 0.000 0.000 0.235 16 R C 2.452 178.923 176.300 0.284 0.000 1.127 16 R CA 1.426 57.627 56.100 0.169 0.000 0.968 16 R CB -0.362 30.010 30.300 0.120 0.000 0.861 16 R HN 0.253 nan 8.270 nan 0.000 0.440 17 L N 1.385 122.712 121.223 0.174 0.000 1.994 17 L HA -0.161 4.179 4.340 0.000 0.000 0.208 17 L C 2.614 179.583 176.870 0.164 0.000 1.071 17 L CA 1.860 56.792 54.840 0.154 0.000 0.745 17 L CB -0.625 41.484 42.059 0.083 0.000 0.892 17 L HN 0.124 nan 8.230 nan 0.000 0.431 18 R N -1.288 119.290 120.500 0.131 0.000 2.094 18 R HA -0.282 4.058 4.340 0.000 0.000 0.239 18 R C 2.419 178.789 176.300 0.117 0.000 1.137 18 R CA 2.332 58.490 56.100 0.098 0.000 0.943 18 R CB -0.790 29.557 30.300 0.079 0.000 0.850 18 R HN 0.434 nan 8.270 nan 0.000 0.433 19 F N 0.784 120.736 119.950 0.003 0.000 2.065 19 F HA -0.259 4.268 4.527 0.000 0.000 0.298 19 F C 1.960 177.701 175.800 -0.098 0.000 1.112 19 F CA 2.372 60.329 58.000 -0.073 0.000 1.212 19 F CB -0.262 38.653 39.000 -0.143 0.000 0.975 19 F HN 0.217 nan 8.300 nan 0.000 0.476 20 H N -0.971 118.233 119.070 0.223 0.000 2.470 20 H HA -0.030 4.526 4.556 0.000 0.000 0.289 20 H C 2.213 177.560 175.328 0.030 0.000 1.033 20 H CA 1.082 57.199 56.048 0.114 0.000 1.331 20 H CB 0.020 29.884 29.762 0.170 0.000 1.414 20 H HN 0.184 nan 8.280 nan 0.000 0.545 21 I N 0.046 120.699 120.570 0.138 0.000 2.252 21 I HA -0.190 3.980 4.170 0.000 0.000 0.245 21 I C 2.089 178.242 176.117 0.060 0.000 1.102 21 I CA 0.909 62.259 61.300 0.084 0.000 1.385 21 I CB -0.643 37.389 38.000 0.053 0.000 1.064 21 I HN 0.152 nan 8.210 nan 0.000 0.414 22 V N 1.039 120.951 119.914 -0.003 0.000 2.427 22 V HA -0.170 3.950 4.120 0.000 0.000 0.248 22 V C 2.613 178.711 176.094 0.007 0.000 1.051 22 V CA 1.901 64.193 62.300 -0.013 0.000 1.048 22 V CB -1.269 30.492 31.823 -0.104 0.000 0.666 22 V HN 0.497 nan 8.190 nan 0.000 0.456 23 G N -0.499 108.235 108.800 -0.110 0.000 2.408 23 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 23 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 23 G C 1.736 176.644 174.900 0.013 0.000 1.150 23 G CA 0.927 45.964 45.100 -0.106 0.000 0.776 23 G HN 0.595 nan 8.290 nan 0.000 0.542 24 A N 0.324 123.184 122.820 0.067 0.000 1.969 24 A HA 0.119 4.439 4.320 0.000 0.000 0.218 24 A C 2.108 179.752 177.584 0.099 0.000 1.169 24 A CA 1.432 53.515 52.037 0.076 0.000 0.635 24 A CB -0.470 18.581 19.000 0.085 0.000 0.810 24 A HN 0.402 nan 8.150 nan 0.000 0.445 25 F N 0.465 120.406 119.950 -0.015 0.000 2.113 25 F HA -0.174 4.353 4.527 0.000 0.000 0.297 25 F C 2.218 178.016 175.800 -0.002 0.000 1.103 25 F CA 1.895 59.891 58.000 -0.007 0.000 1.248 25 F CB -0.232 38.758 39.000 -0.017 0.000 0.999 25 F HN 0.089 nan 8.300 nan 0.000 0.475 26 M N -0.021 119.547 119.600 -0.052 0.000 2.108 26 M HA -0.160 4.320 4.480 0.000 0.000 0.261 26 M C 2.211 178.431 176.300 -0.135 0.000 1.066 26 M CA 1.244 56.456 55.300 -0.146 0.000 1.107 26 M CB -1.581 30.996 32.600 -0.038 0.000 1.356 26 M HN 0.106 nan 8.290 nan 0.000 0.406 27 V N -0.264 119.610 119.914 -0.067 0.000 2.515 27 V HA -0.175 3.945 4.120 0.000 0.000 0.250 27 V C 2.453 178.545 176.094 -0.002 0.000 1.058 27 V CA 1.547 63.830 62.300 -0.028 0.000 1.064 27 V CB -0.722 31.093 31.823 -0.013 0.000 0.675 27 V HN 0.429 nan 8.190 nan 0.000 0.461 28 S N 0.076 115.749 115.700 -0.046 0.000 2.368 28 S HA -0.104 4.366 4.470 0.000 0.000 0.224 28 S C 1.870 176.475 174.600 0.008 0.000 1.029 28 S CA 1.181 59.384 58.200 0.005 0.000 0.988 28 S CB -0.276 62.902 63.200 -0.037 0.000 0.838 28 S HN 0.355 nan 8.310 nan 0.000 0.462 29 L N 1.596 122.713 121.223 -0.177 0.000 2.056 29 L HA 0.022 4.362 4.340 0.000 0.000 0.207 29 L C 2.536 179.376 176.870 -0.050 0.000 1.078 29 L CA 1.668 56.403 54.840 -0.175 0.000 0.749 29 L CB -1.351 40.508 42.059 -0.332 0.000 0.901 29 L HN 0.389 nan 8.230 nan 0.000 0.433 30 G N -1.643 107.144 108.800 -0.022 0.000 2.422 30 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 30 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 30 G C 1.643 176.620 174.900 0.128 0.000 1.146 30 G CA 0.772 45.889 45.100 0.029 0.000 0.769 30 G HN 0.415 nan 8.290 nan 0.000 0.547 31 F N 2.128 122.098 119.950 0.034 0.000 2.163 31 F HA 0.240 4.767 4.527 0.000 0.000 0.297 31 F C 2.735 178.666 175.800 0.217 0.000 1.094 31 F CA 1.200 59.281 58.000 0.135 0.000 1.290 31 F CB -0.108 38.934 39.000 0.070 0.000 1.017 31 F HN 0.213 nan 8.300 nan 0.000 0.483 32 A N 0.073 122.899 122.820 0.010 0.000 1.865 32 A HA -0.218 4.102 4.320 0.000 0.000 0.217 32 A C 2.196 179.745 177.584 -0.059 0.000 1.191 32 A CA 2.509 54.495 52.037 -0.084 0.000 0.623 32 A CB -1.548 17.453 19.000 0.001 0.000 0.826 32 A HN 0.449 nan 8.150 nan 0.000 0.444 33 T N -0.980 113.572 114.554 -0.003 0.000 2.684 33 T HA -0.156 4.194 4.350 0.000 0.000 0.267 33 T C 1.604 176.338 174.700 0.058 0.000 1.036 33 T CA 1.741 63.850 62.100 0.015 0.000 1.148 33 T CB -0.401 68.468 68.868 0.002 0.000 0.863 33 T HN 0.529 nan 8.240 nan 0.000 0.436 34 F N 0.449 120.358 119.950 -0.068 0.000 2.113 34 F HA -0.079 4.448 4.527 0.000 0.000 0.297 34 F C 2.140 177.971 175.800 0.052 0.000 1.103 34 F CA 0.953 58.962 58.000 0.015 0.000 1.248 34 F CB -0.530 38.484 39.000 0.024 0.000 0.999 34 F HN 0.174 nan 8.300 nan 0.000 0.475 35 Y N 1.499 121.598 120.300 -0.334 0.000 2.145 35 Y HA -0.124 4.426 4.550 0.000 0.000 0.286 35 Y C 1.615 177.342 175.900 -0.289 0.000 1.145 35 Y CA 1.809 59.631 58.100 -0.464 0.000 1.148 35 Y CB -0.407 37.649 38.460 -0.673 0.000 0.981 35 Y HN -0.063 nan 8.280 nan 0.000 0.507 36 K N -0.299 120.100 120.400 -0.002 0.000 3.025 36 K HA 0.015 4.335 4.320 0.000 0.000 0.260 36 K C -0.190 176.415 176.600 0.007 0.000 1.023 36 K CA 0.457 56.746 56.287 0.004 0.000 1.194 36 K CB -0.439 32.089 32.500 0.045 0.000 1.094 36 K HN 0.473 nan 8.250 nan 0.000 0.460 37 F N -2.226 117.553 119.950 -0.284 0.000 1.992 37 F HA 0.210 4.737 4.527 0.000 0.000 0.291 37 F C 1.291 176.877 175.800 -0.357 0.000 0.983 37 F CA 0.063 57.906 58.000 -0.262 0.000 1.181 37 F CB -0.089 38.781 39.000 -0.216 0.000 1.419 37 F HN -0.100 nan 8.300 nan 0.000 0.616 38 A N 0.235 122.546 122.820 -0.848 0.000 2.169 38 A HA 0.390 4.710 4.320 0.000 0.000 0.212 38 A C 1.279 178.440 177.584 -0.706 0.000 1.153 38 A CA 1.794 53.236 52.037 -0.992 0.000 0.756 38 A CB -0.421 17.949 19.000 -1.051 0.000 0.813 38 A HN 0.309 nan 8.150 nan 0.000 0.471 39 V N -2.344 117.153 119.914 -0.695 0.000 3.442 39 V HA 0.171 4.291 4.120 0.000 0.000 0.205 39 V C 2.591 178.431 176.094 -0.423 0.000 1.320 39 V CA 0.696 62.622 62.300 -0.624 0.000 1.306 39 V CB -0.724 30.464 31.823 -1.058 0.000 1.267 39 V HN 0.371 nan 8.190 nan 0.000 0.538 40 A N 0.156 122.743 122.820 -0.389 0.000 1.835 40 A HA -0.183 4.137 4.320 0.000 0.000 0.215 40 A C 2.018 179.525 177.584 -0.129 0.000 1.199 40 A CA 1.968 53.907 52.037 -0.165 0.000 0.615 40 A CB -0.526 18.442 19.000 -0.052 0.000 0.838 40 A HN 0.488 nan 8.150 nan 0.000 0.444 41 E N -0.297 119.820 120.200 -0.138 0.000 2.106 41 E HA -0.178 4.172 4.350 0.000 0.000 0.192 41 E C 1.998 178.519 176.600 -0.131 0.000 0.984 41 E CA 1.225 57.565 56.400 -0.101 0.000 0.806 41 E CB -0.317 29.344 29.700 -0.065 0.000 0.750 41 E HN 0.683 nan 8.360 nan 0.000 0.458 42 K N 0.911 121.173 120.400 -0.229 0.000 2.063 42 K HA -0.213 4.107 4.320 0.000 0.000 0.208 42 K C 2.243 178.775 176.600 -0.113 0.000 1.048 42 K CA 1.475 57.630 56.287 -0.220 0.000 0.928 42 K CB 0.016 32.328 32.500 -0.315 0.000 0.713 42 K HN -0.128 nan 8.250 nan 0.000 0.442 43 R N 1.031 121.479 120.500 -0.087 0.000 2.066 43 R HA -0.068 4.272 4.340 0.000 0.000 0.232 43 R C 1.986 178.356 176.300 0.118 0.000 1.131 43 R CA 1.755 57.871 56.100 0.027 0.000 0.955 43 R CB 0.044 30.344 30.300 0.000 0.000 0.851 43 R HN 0.117 nan 8.270 nan 0.000 0.432 44 K N 0.043 120.469 120.400 0.043 0.000 2.097 44 K HA -0.171 4.149 4.320 0.000 0.000 0.206 44 K C 2.077 178.732 176.600 0.092 0.000 1.049 44 K CA 1.587 57.914 56.287 0.067 0.000 0.933 44 K CB -0.088 32.424 32.500 0.020 0.000 0.717 44 K HN 0.124 nan 8.250 nan 0.000 0.442 45 K N 1.029 121.454 120.400 0.042 0.000 2.062 45 K HA -0.060 4.260 4.320 0.000 0.000 0.205 45 K C 2.155 178.779 176.600 0.041 0.000 1.051 45 K CA 1.014 57.321 56.287 0.033 0.000 0.941 45 K CB -0.067 32.428 32.500 -0.010 0.000 0.719 45 K HN 0.097 nan 8.250 nan 0.000 0.440 46 A N 0.275 123.105 122.820 0.017 0.000 1.908 46 A HA -0.185 4.135 4.320 0.000 0.000 0.218 46 A C 1.942 179.484 177.584 -0.070 0.000 1.181 46 A CA 1.461 53.470 52.037 -0.047 0.000 0.627 46 A CB -0.903 18.032 19.000 -0.109 0.000 0.818 46 A HN 0.454 nan 8.150 nan 0.000 0.445 47 Y N -0.412 119.899 120.300 0.018 0.000 2.220 47 Y HA 0.012 4.562 4.550 0.000 0.000 0.291 47 Y C 2.908 178.926 175.900 0.197 0.000 1.129 47 Y CA 0.941 59.094 58.100 0.088 0.000 1.161 47 Y CB -0.394 38.120 38.460 0.090 0.000 0.997 47 Y HN 0.331 nan 8.280 nan 0.000 0.522 48 A N 0.051 123.030 122.820 0.265 0.000 1.877 48 A HA -0.189 4.131 4.320 0.000 0.000 0.216 48 A C 1.833 179.514 177.584 0.162 0.000 1.186 48 A CA 2.084 54.243 52.037 0.204 0.000 0.620 48 A CB -0.710 18.367 19.000 0.129 0.000 0.822 48 A HN 0.339 nan 8.150 nan 0.000 0.443 49 D N -1.148 119.316 120.400 0.106 0.000 2.117 49 D HA -0.119 4.521 4.640 0.000 0.000 0.197 49 D C 1.617 177.949 176.300 0.054 0.000 0.987 49 D CA 1.187 55.224 54.000 0.062 0.000 0.829 49 D CB -0.460 40.356 40.800 0.027 0.000 0.961 49 D HN 0.464 nan 8.370 nan 0.000 0.460 50 F N 0.185 120.055 119.950 -0.133 0.000 2.069 50 F HA -0.251 4.276 4.527 0.000 0.000 0.298 50 F C 1.927 177.581 175.800 -0.243 0.000 1.113 50 F CA 1.524 59.360 58.000 -0.274 0.000 1.214 50 F CB -0.379 38.298 39.000 -0.540 0.000 0.978 50 F HN -0.002 nan 8.300 nan 0.000 0.474 51 Y N -0.271 120.140 120.300 0.186 0.000 2.546 51 Y HA -0.007 4.543 4.550 0.000 0.000 0.287 51 Y C 2.437 178.398 175.900 0.102 0.000 1.158 51 Y CA 0.565 58.746 58.100 0.135 0.000 1.307 51 Y CB -0.388 38.183 38.460 0.184 0.000 1.036 51 Y HN 0.028 nan 8.280 nan 0.000 0.532 52 R N 1.085 121.693 120.500 0.179 0.000 2.094 52 R HA -0.166 4.174 4.340 0.000 0.000 0.239 52 R C 0.322 176.676 176.300 0.089 0.000 1.137 52 R CA 2.041 58.211 56.100 0.117 0.000 0.943 52 R CB -0.088 30.253 30.300 0.068 0.000 0.850 52 R HN 0.185 nan 8.270 nan 0.000 0.433 53 N N -0.360 118.368 118.700 0.047 0.000 2.541 53 N HA -0.012 4.728 4.740 0.000 0.000 0.297 53 N C -1.549 173.967 175.510 0.010 0.000 1.503 53 N CA -0.255 52.808 53.050 0.022 0.000 0.919 53 N CB 0.820 39.301 38.487 -0.010 0.000 1.305 53 N HN 0.171 nan 8.380 nan 0.000 0.501 54 Y N 1.856 122.103 120.300 -0.089 0.000 2.377 54 Y HA 0.182 4.732 4.550 0.000 0.000 0.330 54 Y C -0.149 175.731 175.900 -0.034 0.000 1.108 54 Y CA -0.376 57.636 58.100 -0.147 0.000 1.308 54 Y CB 0.638 39.030 38.460 -0.112 0.000 1.216 54 Y HN -0.010 nan 8.280 nan 0.000 0.518 55 D N 3.778 123.814 120.400 -0.608 0.000 2.461 55 D HA 0.133 4.773 4.640 0.000 0.000 0.240 55 D C 0.600 176.440 176.300 -0.767 0.000 1.094 55 D CA -0.024 53.680 54.000 -0.493 0.000 0.868 55 D CB 1.030 41.684 40.800 -0.244 0.000 1.062 55 D HN 0.658 nan 8.370 nan 0.000 0.530 56 S N 3.524 118.787 115.700 -0.729 0.000 2.399 56 S HA -0.170 4.300 4.470 0.000 0.000 0.231 56 S C 1.821 176.371 174.600 -0.084 0.000 1.022 56 S CA 0.410 58.359 58.200 -0.419 0.000 0.983 56 S CB -0.099 63.081 63.200 -0.033 0.000 0.803 56 S HN 0.430 nan 8.310 nan 0.000 0.480 57 M N 1.790 121.352 119.600 -0.065 0.000 2.200 57 M HA 0.114 4.594 4.480 0.000 0.000 0.265 57 M C 2.298 178.649 176.300 0.085 0.000 1.066 57 M CA 1.435 56.770 55.300 0.058 0.000 1.127 57 M CB -1.029 31.583 32.600 0.021 0.000 1.379 57 M HN 0.480 nan 8.290 nan 0.000 0.420 58 K N 0.089 120.474 120.400 -0.025 0.000 2.057 58 K HA -0.219 4.101 4.320 0.000 0.000 0.207 58 K C 1.691 178.292 176.600 0.002 0.000 1.049 58 K CA 1.826 58.099 56.287 -0.024 0.000 0.931 58 K CB -0.093 32.362 32.500 -0.075 0.000 0.714 58 K HN 0.102 nan 8.250 nan 0.000 0.440 59 D N 0.050 120.445 120.400 -0.008 0.000 2.117 59 D HA -0.202 4.438 4.640 0.000 0.000 0.197 59 D C 1.748 178.148 176.300 0.168 0.000 0.987 59 D CA 1.027 55.079 54.000 0.087 0.000 0.829 59 D CB -0.208 40.691 40.800 0.165 0.000 0.961 59 D HN 0.309 nan 8.370 nan 0.000 0.460 60 F N 0.982 120.994 119.950 0.104 0.000 2.134 60 F HA -0.137 4.390 4.527 0.000 0.000 0.299 60 F C 2.214 178.129 175.800 0.191 0.000 1.097 60 F CA 1.419 59.531 58.000 0.186 0.000 1.264 60 F CB -0.116 38.937 39.000 0.089 0.000 1.001 60 F HN -0.138 nan 8.300 nan 0.000 0.479 61 E N 0.826 120.962 120.200 -0.108 0.000 2.058 61 E HA -0.230 4.120 4.350 0.000 0.000 0.194 61 E C 2.047 178.533 176.600 -0.189 0.000 0.997 61 E CA 1.998 58.278 56.400 -0.200 0.000 0.801 61 E CB -0.288 29.402 29.700 -0.016 0.000 0.746 61 E HN 0.605 nan 8.360 nan 0.000 0.450 62 E N -0.608 119.533 120.200 -0.098 0.000 2.077 62 E HA -0.188 4.162 4.350 0.000 0.000 0.193 62 E C 2.152 178.681 176.600 -0.117 0.000 0.989 62 E CA 1.289 57.642 56.400 -0.079 0.000 0.800 62 E CB -0.165 29.515 29.700 -0.035 0.000 0.746 62 E HN 0.320 nan 8.360 nan 0.000 0.452 63 M N 0.111 119.635 119.600 -0.127 0.000 2.117 63 M HA -0.156 4.324 4.480 0.000 0.000 0.262 63 M C 2.508 178.627 176.300 -0.301 0.000 1.065 63 M CA 1.297 56.464 55.300 -0.221 0.000 1.114 63 M CB -0.196 32.298 32.600 -0.178 0.000 1.361 63 M HN -0.006 nan 8.290 nan 0.000 0.408 64 R N 0.939 121.295 120.500 -0.239 0.000 2.073 64 R HA -0.158 4.182 4.340 0.000 0.000 0.234 64 R C 1.964 178.197 176.300 -0.111 0.000 1.134 64 R CA 1.692 57.711 56.100 -0.135 0.000 0.952 64 R CB -0.045 30.009 30.300 -0.410 0.000 0.850 64 R HN 0.263 nan 8.270 nan 0.000 0.433 65 K N -0.302 120.020 120.400 -0.130 0.000 2.209 65 K HA -0.083 4.237 4.320 0.000 0.000 0.204 65 K C 1.863 178.415 176.600 -0.079 0.000 1.048 65 K CA 1.245 57.483 56.287 -0.082 0.000 0.940 65 K CB -0.028 32.429 32.500 -0.072 0.000 0.729 65 K HN 0.245 nan 8.250 nan 0.000 0.451 66 A N 0.438 123.192 122.820 -0.109 0.000 2.119 66 A HA 0.107 4.427 4.320 0.000 0.000 0.216 66 A C 1.426 178.944 177.584 -0.109 0.000 1.152 66 A CA 0.954 52.927 52.037 -0.107 0.000 0.708 66 A CB -0.392 18.530 19.000 -0.130 0.000 0.805 66 A HN 0.399 nan 8.150 nan 0.000 0.460 67 G N -0.077 108.654 108.800 -0.115 0.000 2.182 67 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 67 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 67 G C 0.707 175.533 174.900 -0.123 0.000 1.042 67 G CA 0.545 45.596 45.100 -0.081 0.000 0.775 67 G HN 1.275 nan 8.290 nan 0.000 0.501 68 I N -3.547 116.853 120.570 -0.282 0.000 2.716 68 I HA 0.421 4.591 4.170 0.000 0.000 0.259 68 I C 1.271 177.228 176.117 -0.266 0.000 1.172 68 I CA -0.126 60.970 61.300 -0.340 0.000 1.478 68 I CB -0.054 37.646 38.000 -0.501 0.000 1.104 68 I HN 0.086 nan 8.210 nan 0.000 0.439 69 F N 1.639 121.601 119.950 0.020 0.000 2.389 69 F HA 0.288 4.815 4.527 -0.000 0.000 0.337 69 F C 1.631 177.459 175.800 0.046 0.000 1.112 69 F CA -0.360 57.673 58.000 0.055 0.000 1.192 69 F CB 0.821 39.883 39.000 0.105 0.000 1.185 69 F HN -0.084 nan 8.300 nan 0.000 0.552 70 Q N 0.549 120.520 119.800 0.284 0.000 2.297 70 Q HA -0.063 4.277 4.340 0.000 0.000 0.203 70 Q C 1.911 177.993 176.000 0.137 0.000 0.931 70 Q CA 1.163 57.061 55.803 0.159 0.000 0.885 70 Q CB 0.207 29.017 28.738 0.120 0.000 0.991 70 Q HN 0.794 nan 8.270 nan 0.000 0.498 71 S N -0.918 114.869 115.700 0.145 0.000 2.517 71 S HA 0.351 4.821 4.470 0.000 0.000 0.214 71 S C 0.530 175.179 174.600 0.082 0.000 0.991 71 S CA -0.090 58.157 58.200 0.077 0.000 0.906 71 S CB 0.773 63.987 63.200 0.022 0.000 0.789 71 S HN 0.177 nan 8.310 nan 0.000 0.513 72 A N 1.617 124.530 122.820 0.155 0.000 2.457 72 A HA 0.710 5.030 4.320 0.000 0.000 0.283 72 A C -0.285 177.426 177.584 0.212 0.000 1.166 72 A CA -0.789 51.361 52.037 0.188 0.000 0.740 72 A CB 1.029 20.195 19.000 0.277 0.000 1.181 72 A HN 0.092 nan 8.150 nan 0.000 0.446 73 K N 0.000 120.480 120.400 0.133 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.344 56.287 0.096 0.000 0.838 73 K CB 0.000 32.540 32.500 0.067 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543