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 2eim_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 2.221 125.040 122.820 -0.002 0.000 2.327 3 A HA 0.802 5.122 4.320 0.000 0.000 0.255 3 A C -0.266 177.316 177.584 -0.003 0.000 1.099 3 A CA -0.352 51.684 52.037 -0.003 0.000 0.801 3 A CB 0.132 19.130 19.000 -0.002 0.000 1.062 3 A HN 0.763 nan 8.150 nan 0.000 0.496 4 L N 0.519 121.740 121.223 -0.003 0.000 2.317 4 L HA 0.572 4.912 4.340 0.000 0.000 0.281 4 L C 0.648 177.515 176.870 -0.004 0.000 1.024 4 L CA -0.634 54.204 54.840 -0.004 0.000 0.810 4 L CB 1.688 43.745 42.059 -0.004 0.000 1.240 4 L HN 0.809 nan 8.230 nan 0.000 0.427 5 A N 2.979 125.797 122.820 -0.005 0.000 2.388 5 A HA 0.197 4.517 4.320 0.000 0.000 0.257 5 A C 0.016 177.597 177.584 -0.005 0.000 1.095 5 A CA -0.314 51.720 52.037 -0.005 0.000 0.791 5 A CB 0.273 19.270 19.000 -0.005 0.000 1.029 5 A HN 0.734 nan 8.150 nan 0.000 0.489 6 K N 3.500 123.897 120.400 -0.005 0.000 2.363 6 K HA 0.221 4.541 4.320 0.000 0.000 0.289 6 K C -1.765 174.831 176.600 -0.006 0.000 1.063 6 K CA -1.006 55.278 56.287 -0.005 0.000 0.967 6 K CB 0.235 32.732 32.500 -0.004 0.000 0.987 6 K HN 0.664 nan 8.250 nan 0.000 0.473 7 P HA 0.069 nan 4.420 nan 0.000 0.282 7 P C -0.918 176.377 177.300 -0.009 0.000 1.287 7 P CA -0.616 62.479 63.100 -0.009 0.000 0.792 7 P CB 0.630 32.323 31.700 -0.011 0.000 1.163 8 Q N 0.407 120.201 119.800 -0.011 0.000 2.286 8 Q HA 0.169 4.509 4.340 0.000 0.000 0.267 8 Q C 0.406 176.400 176.000 -0.009 0.000 1.028 8 Q CA 0.517 56.314 55.803 -0.009 0.000 0.901 8 Q CB 1.072 29.803 28.738 -0.012 0.000 1.183 8 Q HN 0.456 nan 8.270 nan 0.000 0.392 9 M N 2.280 121.877 119.600 -0.006 0.000 2.338 9 M HA 0.165 4.645 4.480 0.000 0.000 0.276 9 M C 0.163 176.461 176.300 -0.004 0.000 1.057 9 M CA 0.297 55.594 55.300 -0.006 0.000 1.079 9 M CB 0.761 33.358 32.600 -0.005 0.000 1.547 9 M HN 0.246 nan 8.290 nan 0.000 0.549 10 R N 0.272 120.771 120.500 -0.003 0.000 2.643 10 R HA 0.607 4.947 4.340 0.000 0.000 0.272 10 R C 0.780 177.080 176.300 0.001 0.000 0.995 10 R CA -0.308 55.791 56.100 -0.001 0.000 1.032 10 R CB 0.202 30.501 30.300 -0.000 0.000 1.126 10 R HN 0.225 nan 8.270 nan 0.000 0.505 11 G N 1.383 110.185 108.800 0.003 0.000 2.379 11 G HA2 -0.276 3.684 3.960 0.000 0.000 0.297 11 G HA3 -0.276 3.684 3.960 0.000 0.000 0.297 11 G C 0.601 175.506 174.900 0.008 0.000 1.004 11 G CA 0.439 45.543 45.100 0.006 0.000 0.921 11 G HN 0.615 nan 8.290 nan 0.000 0.511 12 L N -1.491 119.734 121.223 0.004 0.000 2.046 12 L HA -0.063 4.277 4.340 0.000 0.000 0.208 12 L C 2.862 179.739 176.870 0.013 0.000 1.077 12 L CA 1.552 56.394 54.840 0.003 0.000 0.747 12 L CB -0.354 41.703 42.059 -0.003 0.000 0.896 12 L HN 0.446 nan 8.230 nan 0.000 0.432 13 L N -0.080 121.151 121.223 0.013 0.000 2.005 13 L HA -0.150 4.190 4.340 0.000 0.000 0.207 13 L C 2.678 179.568 176.870 0.033 0.000 1.072 13 L CA 1.969 56.820 54.840 0.019 0.000 0.744 13 L CB -0.596 41.469 42.059 0.011 0.000 0.895 13 L HN 0.148 nan 8.230 nan 0.000 0.433 14 A N -0.183 122.654 122.820 0.028 0.000 1.948 14 A HA -0.270 4.050 4.320 0.000 0.000 0.220 14 A C 2.499 180.115 177.584 0.052 0.000 1.177 14 A CA 1.928 53.985 52.037 0.034 0.000 0.636 14 A CB -0.773 18.241 19.000 0.023 0.000 0.815 14 A HN 0.521 nan 8.150 nan 0.000 0.449 15 R N 0.211 120.740 120.500 0.049 0.000 2.088 15 R HA -0.173 4.167 4.340 0.000 0.000 0.232 15 R C 2.328 178.696 176.300 0.113 0.000 1.136 15 R CA 2.107 58.245 56.100 0.063 0.000 0.926 15 R CB -0.722 29.597 30.300 0.031 0.000 0.837 15 R HN 0.568 nan 8.270 nan 0.000 0.429 16 R N 0.462 121.025 120.500 0.105 0.000 2.139 16 R HA -0.176 4.164 4.340 0.000 0.000 0.243 16 R C 2.474 178.950 176.300 0.293 0.000 1.145 16 R CA 1.670 57.886 56.100 0.193 0.000 0.976 16 R CB -0.380 29.993 30.300 0.122 0.000 0.866 16 R HN 0.306 nan 8.270 nan 0.000 0.449 17 L N 1.168 122.492 121.223 0.169 0.000 1.988 17 L HA -0.161 4.179 4.340 0.000 0.000 0.207 17 L C 2.591 179.555 176.870 0.157 0.000 1.071 17 L CA 1.936 56.861 54.840 0.142 0.000 0.744 17 L CB -0.699 41.404 42.059 0.074 0.000 0.893 17 L HN 0.120 nan 8.230 nan 0.000 0.433 18 R N -1.250 119.323 120.500 0.122 0.000 2.119 18 R HA -0.292 4.048 4.340 0.000 0.000 0.246 18 R C 2.393 178.757 176.300 0.107 0.000 1.146 18 R CA 2.421 58.574 56.100 0.089 0.000 0.962 18 R CB -0.772 29.573 30.300 0.075 0.000 0.863 18 R HN 0.479 nan 8.270 nan 0.000 0.442 19 F N 0.517 120.479 119.950 0.020 0.000 2.075 19 F HA -0.202 4.325 4.527 -0.000 0.000 0.297 19 F C 1.952 177.711 175.800 -0.069 0.000 1.113 19 F CA 2.185 60.159 58.000 -0.043 0.000 1.218 19 F CB -0.257 38.694 39.000 -0.080 0.000 0.984 19 F HN 0.171 nan 8.300 nan 0.000 0.472 20 H N -0.697 118.461 119.070 0.146 0.000 2.529 20 H HA -0.022 4.534 4.556 0.000 0.000 0.277 20 H C 2.171 177.488 175.328 -0.019 0.000 0.999 20 H CA 0.990 57.060 56.048 0.037 0.000 1.256 20 H CB 0.018 29.866 29.762 0.143 0.000 1.402 20 H HN 0.208 nan 8.280 nan 0.000 0.566 21 I N -0.220 120.407 120.570 0.094 0.000 2.286 21 I HA -0.185 3.985 4.170 0.000 0.000 0.245 21 I C 2.126 178.255 176.117 0.020 0.000 1.104 21 I CA 0.866 62.197 61.300 0.052 0.000 1.397 21 I CB -0.582 37.435 38.000 0.028 0.000 1.072 21 I HN 0.152 nan 8.210 nan 0.000 0.417 22 V N 1.060 120.944 119.914 -0.050 0.000 2.307 22 V HA -0.189 3.931 4.120 0.000 0.000 0.245 22 V C 2.640 178.714 176.094 -0.034 0.000 1.045 22 V CA 2.001 64.265 62.300 -0.060 0.000 1.024 22 V CB -1.269 30.471 31.823 -0.137 0.000 0.651 22 V HN 0.499 nan 8.190 nan 0.000 0.449 23 G N -0.588 108.097 108.800 -0.193 0.000 2.450 23 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 23 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 23 G C 1.688 176.569 174.900 -0.032 0.000 1.130 23 G CA 1.133 46.120 45.100 -0.188 0.000 0.760 23 G HN 0.625 nan 8.290 nan 0.000 0.557 24 A N 0.207 123.045 122.820 0.030 0.000 1.930 24 A HA 0.221 4.541 4.320 0.000 0.000 0.215 24 A C 2.095 179.736 177.584 0.094 0.000 1.176 24 A CA 1.285 53.355 52.037 0.056 0.000 0.632 24 A CB -0.440 18.599 19.000 0.064 0.000 0.819 24 A HN 0.406 nan 8.150 nan 0.000 0.445 25 F N 0.549 120.480 119.950 -0.032 0.000 2.095 25 F HA -0.215 4.312 4.527 0.000 0.000 0.298 25 F C 2.201 177.994 175.800 -0.011 0.000 1.104 25 F CA 2.055 60.044 58.000 -0.018 0.000 1.232 25 F CB -0.191 38.794 39.000 -0.025 0.000 0.987 25 F HN 0.091 nan 8.300 nan 0.000 0.475 26 M N -0.084 119.547 119.600 0.051 0.000 2.159 26 M HA -0.155 4.325 4.480 0.000 0.000 0.263 26 M C 2.158 178.404 176.300 -0.090 0.000 1.063 26 M CA 1.163 56.419 55.300 -0.072 0.000 1.110 26 M CB -1.271 31.333 32.600 0.008 0.000 1.374 26 M HN 0.130 nan 8.290 nan 0.000 0.411 27 V N -0.643 119.246 119.914 -0.042 0.000 2.548 27 V HA -0.153 3.967 4.120 0.000 0.000 0.249 27 V C 2.409 178.508 176.094 0.008 0.000 1.055 27 V CA 1.407 63.697 62.300 -0.017 0.000 1.065 27 V CB -0.613 31.203 31.823 -0.011 0.000 0.681 27 V HN 0.414 nan 8.190 nan 0.000 0.462 28 S N 0.073 115.750 115.700 -0.037 0.000 2.383 28 S HA -0.107 4.363 4.470 0.000 0.000 0.227 28 S C 1.863 176.472 174.600 0.014 0.000 1.026 28 S CA 1.230 59.429 58.200 -0.001 0.000 0.981 28 S CB -0.248 62.920 63.200 -0.054 0.000 0.818 28 S HN 0.358 nan 8.310 nan 0.000 0.472 29 L N 1.449 122.578 121.223 -0.157 0.000 2.056 29 L HA 0.073 4.413 4.340 0.000 0.000 0.207 29 L C 2.498 179.347 176.870 -0.035 0.000 1.078 29 L CA 1.611 56.355 54.840 -0.160 0.000 0.749 29 L CB -1.314 40.561 42.059 -0.308 0.000 0.901 29 L HN 0.376 nan 8.230 nan 0.000 0.433 30 G N -1.710 107.085 108.800 -0.009 0.000 2.448 30 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 30 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 30 G C 1.599 176.570 174.900 0.118 0.000 1.127 30 G CA 0.783 45.902 45.100 0.032 0.000 0.766 30 G HN 0.414 nan 8.290 nan 0.000 0.552 31 F N 1.986 121.951 119.950 0.025 0.000 2.149 31 F HA 0.300 4.827 4.527 0.000 0.000 0.294 31 F C 2.731 178.660 175.800 0.214 0.000 1.095 31 F CA 1.170 59.238 58.000 0.112 0.000 1.276 31 F CB -0.217 38.813 39.000 0.051 0.000 1.023 31 F HN 0.195 nan 8.300 nan 0.000 0.480 32 A N 0.191 123.035 122.820 0.039 0.000 1.873 32 A HA -0.237 4.083 4.320 0.000 0.000 0.218 32 A C 2.195 179.751 177.584 -0.048 0.000 1.193 32 A CA 2.624 54.626 52.037 -0.059 0.000 0.629 32 A CB -1.603 17.416 19.000 0.031 0.000 0.826 32 A HN 0.468 nan 8.150 nan 0.000 0.447 33 T N -0.989 113.566 114.554 0.002 0.000 2.665 33 T HA -0.200 4.150 4.350 0.000 0.000 0.268 33 T C 1.587 176.319 174.700 0.053 0.000 1.035 33 T CA 1.865 63.975 62.100 0.017 0.000 1.151 33 T CB -0.427 68.445 68.868 0.007 0.000 0.862 33 T HN 0.540 nan 8.240 nan 0.000 0.438 34 F N 0.299 120.192 119.950 -0.095 0.000 2.186 34 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 34 F C 2.105 177.902 175.800 -0.005 0.000 1.090 34 F CA 0.874 58.854 58.000 -0.033 0.000 1.307 34 F CB -0.447 38.529 39.000 -0.040 0.000 1.019 34 F HN 0.173 nan 8.300 nan 0.000 0.489 35 Y N 1.589 121.692 120.300 -0.329 0.000 2.114 35 Y HA -0.123 4.427 4.550 0.000 0.000 0.284 35 Y C 1.669 177.407 175.900 -0.269 0.000 1.143 35 Y CA 1.844 59.690 58.100 -0.423 0.000 1.135 35 Y CB -0.497 37.650 38.460 -0.522 0.000 0.980 35 Y HN -0.100 nan 8.280 nan 0.000 0.499 36 K N -0.182 120.218 120.400 0.000 0.000 3.120 36 K HA -0.017 4.303 4.320 0.000 0.000 0.275 36 K C -0.175 176.423 176.600 -0.004 0.000 0.914 36 K CA 0.556 56.843 56.287 -0.001 0.000 1.125 36 K CB -0.554 31.977 32.500 0.052 0.000 1.053 36 K HN 0.467 nan 8.250 nan 0.000 0.450 37 F N -2.107 117.661 119.950 -0.304 0.000 1.769 37 F HA 0.201 4.728 4.527 -0.000 0.000 0.246 37 F C 1.055 176.637 175.800 -0.363 0.000 1.187 37 F CA -0.023 57.809 58.000 -0.280 0.000 1.306 37 F CB -0.046 38.808 39.000 -0.243 0.000 1.792 37 F HN -0.107 nan 8.300 nan 0.000 0.401 38 A N 0.330 122.604 122.820 -0.910 0.000 2.259 38 A HA 0.518 4.838 4.320 0.000 0.000 0.208 38 A C 0.793 177.962 177.584 -0.692 0.000 1.201 38 A CA 1.390 52.832 52.037 -0.990 0.000 0.824 38 A CB -0.442 18.021 19.000 -0.894 0.000 0.838 38 A HN 0.304 nan 8.150 nan 0.000 0.485 39 V N -2.547 116.961 119.914 -0.677 0.000 4.138 39 V HA 0.157 4.277 4.120 0.000 0.000 0.171 39 V C 2.496 178.323 176.094 -0.445 0.000 1.315 39 V CA 0.560 62.485 62.300 -0.625 0.000 1.238 39 V CB -0.828 30.360 31.823 -1.058 0.000 1.358 39 V HN 0.296 nan 8.190 nan 0.000 0.587 40 A N 0.120 122.682 122.820 -0.430 0.000 1.865 40 A HA -0.190 4.130 4.320 0.000 0.000 0.217 40 A C 2.000 179.503 177.584 -0.135 0.000 1.191 40 A CA 2.165 54.098 52.037 -0.173 0.000 0.623 40 A CB -0.485 18.493 19.000 -0.037 0.000 0.826 40 A HN 0.511 nan 8.150 nan 0.000 0.444 41 E N -0.254 119.855 120.200 -0.151 0.000 2.047 41 E HA -0.168 4.182 4.350 0.000 0.000 0.191 41 E C 2.003 178.520 176.600 -0.139 0.000 0.987 41 E CA 1.258 57.592 56.400 -0.110 0.000 0.799 41 E CB -0.397 29.256 29.700 -0.079 0.000 0.752 41 E HN 0.659 nan 8.360 nan 0.000 0.449 42 K N 0.608 120.862 120.400 -0.244 0.000 2.127 42 K HA -0.238 4.082 4.320 0.000 0.000 0.208 42 K C 2.247 178.776 176.600 -0.118 0.000 1.047 42 K CA 1.687 57.836 56.287 -0.231 0.000 0.927 42 K CB 0.001 32.301 32.500 -0.333 0.000 0.716 42 K HN -0.125 nan 8.250 nan 0.000 0.450 43 R N 0.848 121.294 120.500 -0.090 0.000 2.062 43 R HA -0.046 4.294 4.340 0.000 0.000 0.229 43 R C 1.982 178.346 176.300 0.106 0.000 1.128 43 R CA 1.598 57.712 56.100 0.023 0.000 0.960 43 R CB 0.064 30.362 30.300 -0.004 0.000 0.855 43 R HN 0.071 nan 8.270 nan 0.000 0.432 44 K N 0.088 120.508 120.400 0.034 0.000 2.097 44 K HA -0.200 4.120 4.320 0.000 0.000 0.206 44 K C 2.033 178.688 176.600 0.092 0.000 1.049 44 K CA 1.740 58.061 56.287 0.057 0.000 0.933 44 K CB -0.060 32.448 32.500 0.013 0.000 0.717 44 K HN 0.090 nan 8.250 nan 0.000 0.442 45 K N 0.831 121.259 120.400 0.046 0.000 2.062 45 K HA -0.049 4.271 4.320 0.000 0.000 0.205 45 K C 2.086 178.718 176.600 0.053 0.000 1.051 45 K CA 1.058 57.368 56.287 0.039 0.000 0.941 45 K CB -0.084 32.412 32.500 -0.006 0.000 0.719 45 K HN 0.087 nan 8.250 nan 0.000 0.440 46 A N 0.236 123.073 122.820 0.030 0.000 1.917 46 A HA -0.188 4.132 4.320 0.000 0.000 0.219 46 A C 1.974 179.536 177.584 -0.037 0.000 1.182 46 A CA 1.531 53.551 52.037 -0.028 0.000 0.633 46 A CB -0.957 17.990 19.000 -0.088 0.000 0.819 46 A HN 0.478 nan 8.150 nan 0.000 0.448 47 Y N -0.427 119.902 120.300 0.048 0.000 2.220 47 Y HA -0.002 4.548 4.550 0.000 0.000 0.291 47 Y C 2.907 178.951 175.900 0.240 0.000 1.129 47 Y CA 0.993 59.179 58.100 0.143 0.000 1.161 47 Y CB -0.385 38.141 38.460 0.110 0.000 0.997 47 Y HN 0.333 nan 8.280 nan 0.000 0.522 48 A N 0.002 122.987 122.820 0.275 0.000 1.898 48 A HA -0.181 4.139 4.320 0.000 0.000 0.216 48 A C 1.831 179.519 177.584 0.173 0.000 1.181 48 A CA 2.009 54.170 52.037 0.206 0.000 0.620 48 A CB -0.701 18.375 19.000 0.127 0.000 0.819 48 A HN 0.336 nan 8.150 nan 0.000 0.442 49 D N -1.152 119.322 120.400 0.123 0.000 2.117 49 D HA -0.129 4.511 4.640 0.000 0.000 0.197 49 D C 1.586 177.934 176.300 0.079 0.000 0.987 49 D CA 1.249 55.297 54.000 0.078 0.000 0.829 49 D CB -0.387 40.440 40.800 0.044 0.000 0.961 49 D HN 0.500 nan 8.370 nan 0.000 0.460 50 F N -0.148 119.751 119.950 -0.085 0.000 2.113 50 F HA -0.166 4.361 4.527 0.000 0.000 0.297 50 F C 1.819 177.521 175.800 -0.164 0.000 1.103 50 F CA 1.276 59.154 58.000 -0.202 0.000 1.248 50 F CB -0.315 38.425 39.000 -0.433 0.000 0.999 50 F HN -0.052 nan 8.300 nan 0.000 0.475 51 Y N -0.088 120.291 120.300 0.132 0.000 2.546 51 Y HA 0.045 4.595 4.550 -0.000 0.000 0.287 51 Y C 2.401 178.349 175.900 0.079 0.000 1.158 51 Y CA 0.442 58.597 58.100 0.091 0.000 1.307 51 Y CB -0.348 38.222 38.460 0.184 0.000 1.036 51 Y HN 0.026 nan 8.280 nan 0.000 0.532 52 R N 0.955 121.556 120.500 0.169 0.000 2.070 52 R HA -0.110 4.230 4.340 0.000 0.000 0.232 52 R C 0.217 176.562 176.300 0.075 0.000 1.138 52 R CA 1.792 57.957 56.100 0.108 0.000 0.936 52 R CB -0.034 30.306 30.300 0.067 0.000 0.839 52 R HN 0.140 nan 8.270 nan 0.000 0.429 53 N N -0.016 118.701 118.700 0.027 0.000 2.699 53 N HA 0.006 4.746 4.740 0.000 0.000 0.317 53 N C -1.684 173.811 175.510 -0.025 0.000 1.661 53 N CA -0.205 52.845 53.050 0.000 0.000 0.979 53 N CB 0.918 39.392 38.487 -0.021 0.000 1.329 53 N HN 0.196 nan 8.380 nan 0.000 0.497 54 Y N 1.364 121.582 120.300 -0.137 0.000 2.326 54 Y HA 0.299 4.849 4.550 0.000 0.000 0.337 54 Y C -0.487 175.363 175.900 -0.083 0.000 1.023 54 Y CA -0.989 56.979 58.100 -0.221 0.000 1.143 54 Y CB 0.814 39.092 38.460 -0.304 0.000 1.183 54 Y HN 0.013 nan 8.280 nan 0.000 0.485 55 D N 3.484 123.494 120.400 -0.649 0.000 2.441 55 D HA 0.163 4.803 4.640 0.000 0.000 0.231 55 D C 0.644 176.465 176.300 -0.798 0.000 1.073 55 D CA -0.061 53.620 54.000 -0.531 0.000 0.850 55 D CB 1.254 41.899 40.800 -0.257 0.000 1.062 55 D HN 0.614 nan 8.370 nan 0.000 0.524 56 S N 3.771 119.060 115.700 -0.685 0.000 2.382 56 S HA -0.176 4.294 4.470 0.000 0.000 0.228 56 S C 1.825 176.373 174.600 -0.087 0.000 1.027 56 S CA 0.448 58.413 58.200 -0.391 0.000 0.991 56 S CB -0.157 63.020 63.200 -0.038 0.000 0.823 56 S HN 0.467 nan 8.310 nan 0.000 0.469 57 M N 1.746 121.307 119.600 -0.064 0.000 2.200 57 M HA 0.108 4.588 4.480 0.000 0.000 0.265 57 M C 2.292 178.639 176.300 0.078 0.000 1.066 57 M CA 1.388 56.726 55.300 0.063 0.000 1.127 57 M CB -1.012 31.606 32.600 0.029 0.000 1.379 57 M HN 0.484 nan 8.290 nan 0.000 0.420 58 K N 0.110 120.488 120.400 -0.037 0.000 2.057 58 K HA -0.209 4.111 4.320 0.000 0.000 0.206 58 K C 1.677 178.270 176.600 -0.012 0.000 1.050 58 K CA 1.741 58.006 56.287 -0.037 0.000 0.935 58 K CB -0.051 32.398 32.500 -0.085 0.000 0.715 58 K HN 0.091 nan 8.250 nan 0.000 0.439 59 D N 0.197 120.584 120.400 -0.021 0.000 2.084 59 D HA -0.216 4.424 4.640 0.000 0.000 0.194 59 D C 1.761 178.152 176.300 0.152 0.000 0.990 59 D CA 1.179 55.225 54.000 0.077 0.000 0.826 59 D CB -0.284 40.606 40.800 0.151 0.000 0.971 59 D HN 0.295 nan 8.370 nan 0.000 0.453 60 F N 0.936 120.943 119.950 0.094 0.000 2.154 60 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 60 F C 2.183 178.086 175.800 0.171 0.000 1.087 60 F CA 1.615 59.715 58.000 0.166 0.000 1.274 60 F CB -0.063 38.975 39.000 0.064 0.000 1.009 60 F HN -0.089 nan 8.300 nan 0.000 0.485 61 E N 0.747 120.830 120.200 -0.194 0.000 2.051 61 E HA -0.205 4.145 4.350 0.000 0.000 0.192 61 E C 2.038 178.519 176.600 -0.198 0.000 0.991 61 E CA 1.889 58.122 56.400 -0.278 0.000 0.799 61 E CB -0.269 29.387 29.700 -0.073 0.000 0.748 61 E HN 0.595 nan 8.360 nan 0.000 0.449 62 E N -0.588 119.556 120.200 -0.094 0.000 2.153 62 E HA -0.178 4.172 4.350 0.000 0.000 0.194 62 E C 2.041 178.596 176.600 -0.075 0.000 0.988 62 E CA 1.044 57.407 56.400 -0.063 0.000 0.811 62 E CB -0.116 29.569 29.700 -0.025 0.000 0.746 62 E HN 0.338 nan 8.360 nan 0.000 0.466 63 M N -0.080 119.477 119.600 -0.071 0.000 2.193 63 M HA -0.076 4.404 4.480 0.000 0.000 0.265 63 M C 2.477 178.705 176.300 -0.120 0.000 1.071 63 M CA 1.009 56.246 55.300 -0.105 0.000 1.140 63 M CB -0.055 32.522 32.600 -0.039 0.000 1.369 63 M HN -0.034 nan 8.290 nan 0.000 0.423 64 R N 1.046 121.490 120.500 -0.093 0.000 2.081 64 R HA -0.142 4.198 4.340 0.000 0.000 0.235 64 R C 1.743 178.010 176.300 -0.055 0.000 1.131 64 R CA 1.532 57.611 56.100 -0.036 0.000 0.960 64 R CB -0.012 30.041 30.300 -0.412 0.000 0.856 64 R HN 0.285 nan 8.270 nan 0.000 0.436 65 K N -0.465 119.878 120.400 -0.094 0.000 2.442 65 K HA -0.027 4.293 4.320 0.000 0.000 0.198 65 K C 1.602 178.171 176.600 -0.052 0.000 1.042 65 K CA 0.884 57.135 56.287 -0.061 0.000 0.958 65 K CB 0.187 32.650 32.500 -0.062 0.000 0.766 65 K HN 0.208 nan 8.250 nan 0.000 0.474 66 A N 0.531 123.311 122.820 -0.068 0.000 2.195 66 A HA 0.204 4.524 4.320 0.000 0.000 0.210 66 A C 1.396 178.939 177.584 -0.068 0.000 1.165 66 A CA 0.670 52.665 52.037 -0.070 0.000 0.806 66 A CB -0.110 18.834 19.000 -0.092 0.000 0.847 66 A HN 0.337 nan 8.150 nan 0.000 0.482 67 G N 0.303 109.069 108.800 -0.058 0.000 2.176 67 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 67 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 67 G C 0.743 175.605 174.900 -0.063 0.000 1.024 67 G CA 0.600 45.683 45.100 -0.029 0.000 0.755 67 G HN 1.261 nan 8.290 nan 0.000 0.507 68 I N -3.590 116.870 120.570 -0.184 0.000 2.617 68 I HA 0.414 4.584 4.170 0.000 0.000 0.256 68 I C 1.407 177.390 176.117 -0.223 0.000 1.167 68 I CA -0.139 61.001 61.300 -0.267 0.000 1.469 68 I CB -0.103 37.633 38.000 -0.440 0.000 1.098 68 I HN 0.076 nan 8.210 nan 0.000 0.436 69 F N 1.426 121.390 119.950 0.024 0.000 2.406 69 F HA 0.251 4.778 4.527 -0.000 0.000 0.327 69 F C 1.689 177.516 175.800 0.044 0.000 1.153 69 F CA -0.082 57.950 58.000 0.054 0.000 1.218 69 F CB 0.599 39.660 39.000 0.102 0.000 1.215 69 F HN -0.076 nan 8.300 nan 0.000 0.570 70 Q N 0.180 120.156 119.800 0.293 0.000 2.390 70 Q HA -0.037 4.303 4.340 0.000 0.000 0.216 70 Q C 1.731 177.812 176.000 0.135 0.000 0.916 70 Q CA 0.844 56.744 55.803 0.162 0.000 0.911 70 Q CB 0.359 29.173 28.738 0.127 0.000 1.035 70 Q HN 0.759 nan 8.270 nan 0.000 0.541 71 S N -1.020 114.765 115.700 0.142 0.000 2.556 71 S HA 0.440 4.910 4.470 0.000 0.000 0.216 71 S C 0.317 174.953 174.600 0.060 0.000 0.970 71 S CA -0.045 58.197 58.200 0.071 0.000 0.912 71 S CB 0.934 64.151 63.200 0.028 0.000 0.790 71 S HN 0.188 nan 8.310 nan 0.000 0.504 72 A N 1.389 124.279 122.820 0.117 0.000 2.768 72 A HA 0.594 4.914 4.320 0.000 0.000 0.298 72 A C -0.234 177.444 177.584 0.157 0.000 1.159 72 A CA -0.790 51.321 52.037 0.124 0.000 0.783 72 A CB 0.811 19.891 19.000 0.133 0.000 1.333 72 A HN 0.103 nan 8.150 nan 0.000 0.412 73 K N 0.000 120.463 120.400 0.105 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.336 56.287 0.082 0.000 0.838 73 K CB 0.000 32.535 32.500 0.059 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543