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 3ag4_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 0.000 174.698 174.700 -0.003 0.000 0.000 2 T CA 0.000 62.098 62.100 -0.003 0.000 0.000 2 T CB 0.000 68.866 68.868 -0.003 0.000 0.000 3 A N 3.609 126.427 122.820 -0.003 0.000 2.507 3 A HA 0.569 4.889 4.320 0.000 0.000 0.235 3 A C 0.283 177.864 177.584 -0.004 0.000 1.070 3 A CA 0.003 52.038 52.037 -0.003 0.000 0.768 3 A CB -0.196 18.802 19.000 -0.003 0.000 1.011 3 A HN 0.861 nan 8.150 nan 0.000 0.502 4 L N 1.440 122.661 121.223 -0.004 0.000 2.326 4 L HA 0.475 4.815 4.340 0.000 0.000 0.278 4 L C 1.031 177.898 176.870 -0.005 0.000 1.092 4 L CA -0.299 54.538 54.840 -0.005 0.000 0.810 4 L CB 1.046 43.101 42.059 -0.005 0.000 1.153 4 L HN 0.855 nan 8.230 nan 0.000 0.439 5 A N 3.312 126.128 122.820 -0.006 0.000 2.406 5 A HA 0.125 4.445 4.320 0.000 0.000 0.243 5 A C 0.182 177.762 177.584 -0.007 0.000 1.082 5 A CA -0.268 51.765 52.037 -0.006 0.000 0.786 5 A CB 0.138 19.134 19.000 -0.007 0.000 1.029 5 A HN 0.739 nan 8.150 nan 0.000 0.495 6 K N 1.849 122.245 120.400 -0.007 0.000 2.402 6 K HA 0.229 4.549 4.320 0.000 0.000 0.285 6 K C -1.918 174.677 176.600 -0.009 0.000 1.054 6 K CA -1.011 55.272 56.287 -0.007 0.000 1.001 6 K CB 0.136 32.633 32.500 -0.006 0.000 0.946 6 K HN 0.611 nan 8.250 nan 0.000 0.473 7 P HA 0.087 nan 4.420 nan 0.000 0.278 7 P C -0.883 176.410 177.300 -0.012 0.000 1.266 7 P CA -0.660 62.433 63.100 -0.012 0.000 0.807 7 P CB 0.699 32.391 31.700 -0.013 0.000 1.094 8 Q N 0.497 120.288 119.800 -0.014 0.000 2.286 8 Q HA 0.054 4.394 4.340 0.000 0.000 0.290 8 Q C 0.453 176.446 176.000 -0.011 0.000 1.049 8 Q CA 0.953 56.748 55.803 -0.013 0.000 0.923 8 Q CB 0.779 29.506 28.738 -0.017 0.000 1.183 8 Q HN 0.482 nan 8.270 nan 0.000 0.383 9 M N 2.244 121.839 119.600 -0.008 0.000 2.249 9 M HA 0.172 4.652 4.480 0.000 0.000 0.318 9 M C -0.106 176.192 176.300 -0.004 0.000 0.930 9 M CA 0.282 55.578 55.300 -0.006 0.000 1.080 9 M CB 0.910 33.506 32.600 -0.005 0.000 1.797 9 M HN 0.246 nan 8.290 nan 0.000 0.619 10 R N 0.251 120.748 120.500 -0.004 0.000 2.637 10 R HA 0.603 4.943 4.340 0.000 0.000 0.291 10 R C 0.641 176.941 176.300 0.000 0.000 0.963 10 R CA -0.252 55.847 56.100 -0.001 0.000 0.901 10 R CB 1.213 31.512 30.300 -0.001 0.000 1.160 10 R HN 0.257 nan 8.270 nan 0.000 0.457 11 G N 1.800 110.602 108.800 0.003 0.000 2.198 11 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 11 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 11 G C 0.651 175.557 174.900 0.009 0.000 1.025 11 G CA 0.275 45.379 45.100 0.007 0.000 0.769 11 G HN 0.607 nan 8.290 nan 0.000 0.507 12 L N -1.270 119.956 121.223 0.006 0.000 2.079 12 L HA -0.088 4.252 4.340 0.000 0.000 0.210 12 L C 2.807 179.689 176.870 0.020 0.000 1.081 12 L CA 1.717 56.560 54.840 0.006 0.000 0.752 12 L CB -0.399 41.660 42.059 0.000 0.000 0.896 12 L HN 0.420 nan 8.230 nan 0.000 0.433 13 L N -0.192 121.044 121.223 0.022 0.000 2.095 13 L HA -0.027 4.313 4.340 0.000 0.000 0.204 13 L C 2.590 179.487 176.870 0.045 0.000 1.080 13 L CA 1.769 56.628 54.840 0.031 0.000 0.759 13 L CB -0.497 41.575 42.059 0.022 0.000 0.914 13 L HN 0.099 nan 8.230 nan 0.000 0.439 14 A N -0.518 122.324 122.820 0.036 0.000 1.930 14 A HA -0.157 4.163 4.320 0.000 0.000 0.217 14 A C 2.482 180.098 177.584 0.055 0.000 1.175 14 A CA 1.273 53.334 52.037 0.040 0.000 0.627 14 A CB -0.604 18.412 19.000 0.026 0.000 0.815 14 A HN 0.406 nan 8.150 nan 0.000 0.443 15 R N 0.081 120.610 120.500 0.047 0.000 2.070 15 R HA -0.134 4.206 4.340 0.000 0.000 0.233 15 R C 2.383 178.742 176.300 0.099 0.000 1.137 15 R CA 1.801 57.933 56.100 0.053 0.000 0.945 15 R CB -0.550 29.760 30.300 0.017 0.000 0.845 15 R HN 0.605 nan 8.270 nan 0.000 0.430 16 R N 0.493 121.056 120.500 0.104 0.000 2.103 16 R HA -0.188 4.152 4.340 0.000 0.000 0.242 16 R C 2.396 178.891 176.300 0.325 0.000 1.142 16 R CA 1.753 57.980 56.100 0.212 0.000 0.960 16 R CB -0.441 29.961 30.300 0.170 0.000 0.858 16 R HN 0.207 nan 8.270 nan 0.000 0.439 17 L N 1.209 122.547 121.223 0.192 0.000 1.976 17 L HA -0.166 4.174 4.340 0.000 0.000 0.209 17 L C 2.505 179.465 176.870 0.151 0.000 1.071 17 L CA 1.869 56.805 54.840 0.160 0.000 0.746 17 L CB -0.714 41.398 42.059 0.089 0.000 0.890 17 L HN 0.125 nan 8.230 nan 0.000 0.432 18 R N -1.340 119.229 120.500 0.116 0.000 2.122 18 R HA -0.291 4.049 4.340 0.000 0.000 0.236 18 R C 2.389 178.740 176.300 0.086 0.000 1.129 18 R CA 2.443 58.591 56.100 0.080 0.000 0.925 18 R CB -0.900 29.443 30.300 0.071 0.000 0.850 18 R HN 0.431 nan 8.270 nan 0.000 0.431 19 F N 0.537 120.462 119.950 -0.042 0.000 2.063 19 F HA -0.351 4.176 4.527 0.000 0.000 0.297 19 F C 2.060 177.769 175.800 -0.152 0.000 1.099 19 F CA 2.508 60.426 58.000 -0.135 0.000 1.220 19 F CB -0.249 38.614 39.000 -0.229 0.000 0.972 19 F HN 0.277 nan 8.300 nan 0.000 0.487 20 H N -1.045 118.054 119.070 0.049 0.000 2.512 20 H HA 0.022 4.578 4.556 0.000 0.000 0.279 20 H C 2.254 177.548 175.328 -0.057 0.000 0.999 20 H CA 0.878 56.896 56.048 -0.050 0.000 1.283 20 H CB 0.042 29.855 29.762 0.085 0.000 1.421 20 H HN 0.202 nan 8.280 nan 0.000 0.554 21 I N 0.348 120.965 120.570 0.078 0.000 2.226 21 I HA -0.226 3.944 4.170 0.000 0.000 0.245 21 I C 2.061 178.193 176.117 0.025 0.000 1.100 21 I CA 0.954 62.283 61.300 0.049 0.000 1.374 21 I CB -0.631 37.389 38.000 0.034 0.000 1.057 21 I HN 0.148 nan 8.210 nan 0.000 0.413 22 V N 1.293 121.176 119.914 -0.052 0.000 2.252 22 V HA -0.260 3.860 4.120 0.000 0.000 0.249 22 V C 2.712 178.795 176.094 -0.019 0.000 1.056 22 V CA 2.189 64.448 62.300 -0.069 0.000 1.022 22 V CB -1.719 30.013 31.823 -0.151 0.000 0.641 22 V HN 0.520 nan 8.190 nan 0.000 0.445 23 G N -0.440 108.267 108.800 -0.154 0.000 2.446 23 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 23 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 23 G C 1.795 176.705 174.900 0.016 0.000 1.168 23 G CA 1.272 46.312 45.100 -0.099 0.000 0.771 23 G HN 0.653 nan 8.290 nan 0.000 0.551 24 A N 0.603 123.452 122.820 0.048 0.000 1.892 24 A HA -0.087 4.233 4.320 0.000 0.000 0.218 24 A C 2.206 179.842 177.584 0.088 0.000 1.188 24 A CA 1.885 53.957 52.037 0.060 0.000 0.631 24 A CB -0.703 18.336 19.000 0.065 0.000 0.822 24 A HN 0.516 nan 8.150 nan 0.000 0.447 25 F N 0.133 120.066 119.950 -0.028 0.000 2.095 25 F HA -0.243 4.284 4.527 0.000 0.000 0.298 25 F C 2.238 178.034 175.800 -0.005 0.000 1.104 25 F CA 2.287 60.277 58.000 -0.017 0.000 1.232 25 F CB -0.179 38.808 39.000 -0.022 0.000 0.987 25 F HN 0.123 nan 8.300 nan 0.000 0.475 26 M N -0.103 119.548 119.600 0.085 0.000 2.159 26 M HA -0.132 4.348 4.480 0.000 0.000 0.263 26 M C 2.269 178.534 176.300 -0.059 0.000 1.063 26 M CA 1.018 56.303 55.300 -0.025 0.000 1.110 26 M CB -1.604 31.026 32.600 0.049 0.000 1.374 26 M HN 0.122 nan 8.290 nan 0.000 0.411 27 V N 0.287 120.187 119.914 -0.024 0.000 2.255 27 V HA -0.287 3.833 4.120 0.000 0.000 0.247 27 V C 2.493 178.592 176.094 0.007 0.000 1.051 27 V CA 2.133 64.429 62.300 -0.007 0.000 1.018 27 V CB -0.956 30.862 31.823 -0.008 0.000 0.641 27 V HN 0.438 nan 8.190 nan 0.000 0.445 28 S N 0.036 115.704 115.700 -0.053 0.000 2.368 28 S HA -0.251 4.219 4.470 0.000 0.000 0.226 28 S C 1.860 176.438 174.600 -0.037 0.000 1.044 28 S CA 1.867 60.034 58.200 -0.054 0.000 1.062 28 S CB -0.537 62.589 63.200 -0.123 0.000 0.931 28 S HN 0.339 nan 8.310 nan 0.000 0.440 29 L N 1.307 122.386 121.223 -0.239 0.000 2.079 29 L HA -0.029 4.311 4.340 0.000 0.000 0.210 29 L C 2.520 179.360 176.870 -0.051 0.000 1.081 29 L CA 1.786 56.507 54.840 -0.198 0.000 0.752 29 L CB -1.312 40.535 42.059 -0.353 0.000 0.896 29 L HN 0.433 nan 8.230 nan 0.000 0.433 30 G N -2.244 106.545 108.800 -0.018 0.000 2.464 30 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 30 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 30 G C 1.530 176.481 174.900 0.085 0.000 1.138 30 G CA 0.379 45.489 45.100 0.017 0.000 0.793 30 G HN 0.372 nan 8.290 nan 0.000 0.539 31 F N 2.282 122.239 119.950 0.011 0.000 2.187 31 F HA 0.294 4.821 4.527 0.000 0.000 0.295 31 F C 2.659 178.574 175.800 0.192 0.000 1.091 31 F CA 0.954 59.017 58.000 0.105 0.000 1.308 31 F CB -0.304 38.728 39.000 0.053 0.000 1.030 31 F HN 0.191 nan 8.300 nan 0.000 0.487 32 A N 0.207 123.201 122.820 0.291 0.000 1.873 32 A HA -0.264 4.056 4.320 0.000 0.000 0.218 32 A C 2.214 179.818 177.584 0.032 0.000 1.193 32 A CA 2.754 54.896 52.037 0.175 0.000 0.629 32 A CB -1.628 17.444 19.000 0.120 0.000 0.826 32 A HN 0.453 nan 8.150 nan 0.000 0.447 33 T N -0.953 113.615 114.554 0.024 0.000 2.714 33 T HA -0.230 4.120 4.350 0.000 0.000 0.268 33 T C 1.549 176.258 174.700 0.016 0.000 1.036 33 T CA 1.940 64.047 62.100 0.013 0.000 1.148 33 T CB -0.429 68.436 68.868 -0.004 0.000 0.856 33 T HN 0.553 nan 8.240 nan 0.000 0.462 34 F N 0.270 120.097 119.950 -0.205 0.000 2.118 34 F HA 0.021 4.548 4.527 0.000 0.000 0.293 34 F C 2.163 177.853 175.800 -0.183 0.000 1.102 34 F CA 0.624 58.504 58.000 -0.199 0.000 1.247 34 F CB -0.614 38.211 39.000 -0.291 0.000 1.017 34 F HN 0.131 nan 8.300 nan 0.000 0.475 35 Y N 1.428 121.382 120.300 -0.576 0.000 2.165 35 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 35 Y C 2.406 178.136 175.900 -0.283 0.000 1.155 35 Y CA 2.154 59.950 58.100 -0.507 0.000 1.164 35 Y CB -0.486 37.749 38.460 -0.376 0.000 0.978 35 Y HN 0.029 nan 8.280 nan 0.000 0.513 36 K N -1.097 119.266 120.400 -0.062 0.000 2.442 36 K HA -0.165 4.155 4.320 0.000 0.000 0.198 36 K C 1.464 178.007 176.600 -0.095 0.000 1.044 36 K CA 1.335 57.599 56.287 -0.037 0.000 0.948 36 K CB -0.231 32.294 32.500 0.042 0.000 0.762 36 K HN 0.461 nan 8.250 nan 0.000 0.472 37 F N -0.968 118.780 119.950 -0.337 0.000 2.532 37 F HA 0.261 4.788 4.527 0.000 0.000 0.278 37 F C 1.642 177.207 175.800 -0.391 0.000 0.975 37 F CA 0.423 58.248 58.000 -0.292 0.000 1.292 37 F CB -0.219 38.655 39.000 -0.210 0.000 1.112 37 F HN -0.156 nan 8.300 nan 0.000 0.703 38 A N -0.187 122.277 122.820 -0.595 0.000 2.206 38 A HA 0.266 4.586 4.320 0.000 0.000 0.211 38 A C 1.456 178.676 177.584 -0.608 0.000 1.158 38 A CA 1.637 53.246 52.037 -0.713 0.000 0.761 38 A CB -0.600 17.914 19.000 -0.810 0.000 0.801 38 A HN 0.320 nan 8.150 nan 0.000 0.473 39 V N -2.365 117.156 119.914 -0.655 0.000 3.442 39 V HA 0.179 4.299 4.120 0.000 0.000 0.205 39 V C 2.581 178.426 176.094 -0.414 0.000 1.320 39 V CA 0.717 62.666 62.300 -0.584 0.000 1.306 39 V CB -0.725 30.523 31.823 -0.959 0.000 1.267 39 V HN 0.361 nan 8.190 nan 0.000 0.538 40 A N 0.034 122.599 122.820 -0.425 0.000 1.841 40 A HA -0.141 4.179 4.320 0.000 0.000 0.214 40 A C 2.026 179.523 177.584 -0.146 0.000 1.195 40 A CA 1.775 53.693 52.037 -0.198 0.000 0.611 40 A CB -0.462 18.489 19.000 -0.081 0.000 0.835 40 A HN 0.464 nan 8.150 nan 0.000 0.443 41 E N -0.097 120.002 120.200 -0.168 0.000 2.110 41 E HA -0.177 4.173 4.350 0.000 0.000 0.193 41 E C 1.969 178.472 176.600 -0.161 0.000 0.988 41 E CA 1.198 57.516 56.400 -0.136 0.000 0.804 41 E CB -0.341 29.276 29.700 -0.139 0.000 0.745 41 E HN 0.677 nan 8.360 nan 0.000 0.458 42 K N 0.950 121.200 120.400 -0.251 0.000 2.113 42 K HA -0.213 4.107 4.320 0.000 0.000 0.208 42 K C 2.229 178.761 176.600 -0.113 0.000 1.047 42 K CA 1.471 57.621 56.287 -0.228 0.000 0.928 42 K CB -0.017 32.300 32.500 -0.304 0.000 0.716 42 K HN -0.088 nan 8.250 nan 0.000 0.446 43 R N 0.857 121.309 120.500 -0.079 0.000 2.066 43 R HA -0.086 4.254 4.340 0.000 0.000 0.232 43 R C 2.108 178.489 176.300 0.135 0.000 1.131 43 R CA 1.772 57.900 56.100 0.048 0.000 0.955 43 R CB 0.060 30.374 30.300 0.023 0.000 0.851 43 R HN 0.125 nan 8.270 nan 0.000 0.432 44 K N 0.059 120.487 120.400 0.047 0.000 2.097 44 K HA -0.188 4.132 4.320 0.000 0.000 0.206 44 K C 2.082 178.743 176.600 0.102 0.000 1.049 44 K CA 1.591 57.921 56.287 0.071 0.000 0.933 44 K CB -0.054 32.456 32.500 0.017 0.000 0.717 44 K HN 0.102 nan 8.250 nan 0.000 0.442 45 K N 0.990 121.416 120.400 0.043 0.000 2.076 45 K HA -0.037 4.283 4.320 0.000 0.000 0.204 45 K C 2.138 178.760 176.600 0.035 0.000 1.051 45 K CA 0.967 57.270 56.287 0.027 0.000 0.949 45 K CB -0.064 32.419 32.500 -0.029 0.000 0.726 45 K HN 0.090 nan 8.250 nan 0.000 0.443 46 A N 0.493 123.321 122.820 0.013 0.000 1.873 46 A HA -0.206 4.114 4.320 0.000 0.000 0.218 46 A C 2.008 179.547 177.584 -0.076 0.000 1.193 46 A CA 1.661 53.663 52.037 -0.058 0.000 0.629 46 A CB -1.115 17.811 19.000 -0.124 0.000 0.826 46 A HN 0.459 nan 8.150 nan 0.000 0.447 47 Y N -0.238 120.076 120.300 0.023 0.000 2.145 47 Y HA -0.111 4.439 4.550 0.000 0.000 0.286 47 Y C 2.986 179.024 175.900 0.229 0.000 1.145 47 Y CA 1.260 59.427 58.100 0.111 0.000 1.148 47 Y CB -0.602 37.923 38.460 0.109 0.000 0.981 47 Y HN 0.342 nan 8.280 nan 0.000 0.507 48 A N 0.212 123.203 122.820 0.286 0.000 1.858 48 A HA -0.212 4.108 4.320 0.000 0.000 0.216 48 A C 1.924 179.604 177.584 0.160 0.000 1.190 48 A CA 2.113 54.277 52.037 0.212 0.000 0.617 48 A CB -0.867 18.212 19.000 0.132 0.000 0.827 48 A HN 0.388 nan 8.150 nan 0.000 0.443 49 D N -1.085 119.373 120.400 0.097 0.000 2.123 49 D HA -0.156 4.484 4.640 0.000 0.000 0.196 49 D C 1.608 177.931 176.300 0.038 0.000 0.992 49 D CA 1.344 55.375 54.000 0.051 0.000 0.833 49 D CB -0.499 40.310 40.800 0.016 0.000 0.954 49 D HN 0.488 nan 8.370 nan 0.000 0.455 50 F N 0.163 120.029 119.950 -0.140 0.000 2.102 50 F HA -0.230 4.297 4.527 0.000 0.000 0.298 50 F C 1.984 177.635 175.800 -0.250 0.000 1.105 50 F CA 1.445 59.267 58.000 -0.295 0.000 1.239 50 F CB -0.380 38.267 39.000 -0.588 0.000 0.991 50 F HN -0.029 nan 8.300 nan 0.000 0.474 51 Y N -0.366 120.025 120.300 0.151 0.000 2.544 51 Y HA 0.003 4.553 4.550 0.000 0.000 0.286 51 Y C 2.481 178.437 175.900 0.094 0.000 1.141 51 Y CA 0.623 58.806 58.100 0.138 0.000 1.299 51 Y CB -0.361 38.220 38.460 0.201 0.000 1.030 51 Y HN 0.001 nan 8.280 nan 0.000 0.543 52 R N 0.943 121.543 120.500 0.166 0.000 2.083 52 R HA -0.150 4.190 4.340 0.000 0.000 0.237 52 R C 0.463 176.810 176.300 0.079 0.000 1.137 52 R CA 1.962 58.128 56.100 0.110 0.000 0.951 52 R CB -0.052 30.285 30.300 0.061 0.000 0.851 52 R HN 0.208 nan 8.270 nan 0.000 0.434 53 N N -0.336 118.386 118.700 0.037 0.000 2.416 53 N HA -0.030 4.710 4.740 0.000 0.000 0.267 53 N C -1.292 174.220 175.510 0.002 0.000 1.294 53 N CA -0.248 52.811 53.050 0.014 0.000 0.891 53 N CB 0.641 39.118 38.487 -0.017 0.000 1.238 53 N HN 0.170 nan 8.380 nan 0.000 0.508 54 Y N 2.225 122.464 120.300 -0.101 0.000 2.511 54 Y HA 0.117 4.667 4.550 0.000 0.000 0.332 54 Y C -0.072 175.804 175.900 -0.040 0.000 1.177 54 Y CA -0.187 57.810 58.100 -0.172 0.000 1.422 54 Y CB 0.559 38.907 38.460 -0.187 0.000 1.271 54 Y HN -0.035 nan 8.280 nan 0.000 0.550 55 D N 3.849 123.873 120.400 -0.626 0.000 2.454 55 D HA 0.131 4.771 4.640 0.000 0.000 0.247 55 D C 0.525 176.365 176.300 -0.766 0.000 1.129 55 D CA 0.005 53.706 54.000 -0.499 0.000 0.877 55 D CB 1.032 41.688 40.800 -0.239 0.000 1.082 55 D HN 0.629 nan 8.370 nan 0.000 0.537 56 S N 3.602 118.864 115.700 -0.731 0.000 2.402 56 S HA -0.156 4.314 4.470 0.000 0.000 0.229 56 S C 1.803 176.344 174.600 -0.098 0.000 1.021 56 S CA 0.355 58.270 58.200 -0.476 0.000 0.974 56 S CB -0.145 63.003 63.200 -0.087 0.000 0.800 56 S HN 0.438 nan 8.310 nan 0.000 0.484 57 M N 1.775 121.335 119.600 -0.067 0.000 2.175 57 M HA 0.098 4.578 4.480 0.000 0.000 0.264 57 M C 2.304 178.671 176.300 0.112 0.000 1.063 57 M CA 1.425 56.762 55.300 0.063 0.000 1.119 57 M CB -1.072 31.539 32.600 0.017 0.000 1.377 57 M HN 0.481 nan 8.290 nan 0.000 0.415 58 K N 0.098 120.493 120.400 -0.009 0.000 2.097 58 K HA -0.215 4.105 4.320 0.000 0.000 0.206 58 K C 1.657 178.268 176.600 0.019 0.000 1.049 58 K CA 1.752 58.032 56.287 -0.011 0.000 0.933 58 K CB -0.047 32.412 32.500 -0.069 0.000 0.717 58 K HN 0.123 nan 8.250 nan 0.000 0.442 59 D N 0.116 120.522 120.400 0.010 0.000 2.097 59 D HA -0.199 4.441 4.640 0.000 0.000 0.197 59 D C 1.772 178.193 176.300 0.202 0.000 0.984 59 D CA 1.011 55.082 54.000 0.118 0.000 0.826 59 D CB -0.251 40.677 40.800 0.213 0.000 0.973 59 D HN 0.277 nan 8.370 nan 0.000 0.460 60 F N 1.033 121.055 119.950 0.119 0.000 2.120 60 F HA -0.200 4.327 4.527 0.000 0.000 0.300 60 F C 2.195 178.115 175.800 0.200 0.000 1.095 60 F CA 1.709 59.826 58.000 0.195 0.000 1.249 60 F CB -0.115 38.944 39.000 0.097 0.000 0.995 60 F HN -0.095 nan 8.300 nan 0.000 0.480 61 E N 0.652 120.777 120.200 -0.125 0.000 2.051 61 E HA -0.198 4.152 4.350 0.000 0.000 0.192 61 E C 2.063 178.547 176.600 -0.192 0.000 0.991 61 E CA 1.835 58.086 56.400 -0.249 0.000 0.799 61 E CB -0.256 29.432 29.700 -0.020 0.000 0.748 61 E HN 0.593 nan 8.360 nan 0.000 0.449 62 E N -0.403 119.744 120.200 -0.088 0.000 2.085 62 E HA -0.220 4.130 4.350 0.000 0.000 0.194 62 E C 2.128 178.668 176.600 -0.100 0.000 0.994 62 E CA 1.434 57.792 56.400 -0.070 0.000 0.801 62 E CB -0.187 29.498 29.700 -0.025 0.000 0.743 62 E HN 0.323 nan 8.360 nan 0.000 0.453 63 M N 0.111 119.655 119.600 -0.093 0.000 2.117 63 M HA -0.157 4.323 4.480 0.000 0.000 0.262 63 M C 2.511 178.650 176.300 -0.269 0.000 1.065 63 M CA 1.267 56.454 55.300 -0.189 0.000 1.114 63 M CB -0.215 32.315 32.600 -0.117 0.000 1.361 63 M HN 0.010 nan 8.290 nan 0.000 0.408 64 R N 0.973 121.346 120.500 -0.212 0.000 2.073 64 R HA -0.163 4.177 4.340 0.000 0.000 0.234 64 R C 1.956 178.183 176.300 -0.121 0.000 1.134 64 R CA 1.706 57.720 56.100 -0.143 0.000 0.952 64 R CB -0.057 29.947 30.300 -0.492 0.000 0.850 64 R HN 0.273 nan 8.270 nan 0.000 0.433 65 K N -0.272 120.044 120.400 -0.139 0.000 2.147 65 K HA -0.072 4.248 4.320 0.000 0.000 0.205 65 K C 1.845 178.395 176.600 -0.083 0.000 1.049 65 K CA 1.238 57.471 56.287 -0.089 0.000 0.936 65 K CB -0.035 32.419 32.500 -0.077 0.000 0.722 65 K HN 0.234 nan 8.250 nan 0.000 0.446 66 A N 0.346 123.099 122.820 -0.111 0.000 2.168 66 A HA 0.089 4.409 4.320 0.000 0.000 0.215 66 A C 1.406 178.922 177.584 -0.113 0.000 1.152 66 A CA 1.031 53.003 52.037 -0.108 0.000 0.716 66 A CB -0.436 18.488 19.000 -0.125 0.000 0.794 66 A HN 0.414 nan 8.150 nan 0.000 0.465 67 G N -0.328 108.401 108.800 -0.119 0.000 2.149 67 G HA2 -0.279 3.681 3.960 0.000 0.000 0.235 67 G HA3 -0.279 3.681 3.960 0.000 0.000 0.235 67 G C 0.701 175.518 174.900 -0.138 0.000 1.018 67 G CA 0.523 45.571 45.100 -0.087 0.000 0.728 67 G HN 1.315 nan 8.290 nan 0.000 0.508 68 I N -3.316 117.071 120.570 -0.304 0.000 3.226 68 I HA 0.506 4.676 4.170 0.000 0.000 0.277 68 I C 0.956 176.867 176.117 -0.344 0.000 1.243 68 I CA -0.219 60.849 61.300 -0.386 0.000 1.459 68 I CB 0.032 37.705 38.000 -0.546 0.000 1.093 68 I HN 0.067 nan 8.210 nan 0.000 0.453 69 F N 1.514 121.472 119.950 0.014 0.000 2.379 69 F HA 0.365 4.892 4.527 0.000 0.000 0.332 69 F C 1.562 177.386 175.800 0.040 0.000 1.096 69 F CA -0.554 57.474 58.000 0.046 0.000 1.105 69 F CB 1.155 40.207 39.000 0.087 0.000 1.189 69 F HN -0.117 nan 8.300 nan 0.000 0.515 70 Q N 0.644 120.619 119.800 0.291 0.000 2.187 70 Q HA -0.099 4.241 4.340 0.000 0.000 0.199 70 Q C 1.874 177.962 176.000 0.147 0.000 0.957 70 Q CA 1.491 57.394 55.803 0.167 0.000 0.857 70 Q CB 0.039 28.849 28.738 0.121 0.000 0.929 70 Q HN 0.759 nan 8.270 nan 0.000 0.453 71 S N -1.147 114.647 115.700 0.157 0.000 2.556 71 S HA 0.414 4.884 4.470 0.000 0.000 0.216 71 S C 0.383 175.034 174.600 0.084 0.000 0.970 71 S CA -0.099 58.148 58.200 0.078 0.000 0.912 71 S CB 0.840 64.048 63.200 0.014 0.000 0.790 71 S HN 0.193 nan 8.310 nan 0.000 0.504 72 A N 1.413 124.330 122.820 0.163 0.000 2.476 72 A HA 0.673 4.993 4.320 0.000 0.000 0.280 72 A C -0.422 177.284 177.584 0.203 0.000 1.081 72 A CA -0.855 51.292 52.037 0.183 0.000 0.753 72 A CB 1.183 20.326 19.000 0.239 0.000 1.248 72 A HN 0.149 nan 8.150 nan 0.000 0.424 73 K N 0.000 120.476 120.400 0.126 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.339 56.287 0.086 0.000 0.838 73 K CB 0.000 32.537 32.500 0.062 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543