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 2eik_1_V 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 1.718 124.536 122.820 -0.003 0.000 2.346 3 A HA 0.803 5.123 4.320 0.000 0.000 0.255 3 A C -0.383 177.198 177.584 -0.004 0.000 1.113 3 A CA -0.335 51.700 52.037 -0.003 0.000 0.798 3 A CB 0.067 19.065 19.000 -0.003 0.000 1.073 3 A HN 0.747 nan 8.150 nan 0.000 0.502 4 L N 0.006 121.226 121.223 -0.004 0.000 2.346 4 L HA 0.606 4.946 4.340 0.000 0.000 0.276 4 L C 0.470 177.337 176.870 -0.005 0.000 1.006 4 L CA -0.626 54.211 54.840 -0.005 0.000 0.817 4 L CB 1.814 43.870 42.059 -0.004 0.000 1.272 4 L HN 0.807 nan 8.230 nan 0.000 0.421 5 A N 2.746 125.563 122.820 -0.006 0.000 2.322 5 A HA 0.308 4.628 4.320 0.000 0.000 0.269 5 A C -0.092 177.488 177.584 -0.006 0.000 1.094 5 A CA -0.460 51.574 52.037 -0.006 0.000 0.807 5 A CB 0.524 19.520 19.000 -0.007 0.000 1.047 5 A HN 0.746 nan 8.150 nan 0.000 0.487 6 K N 2.434 122.830 120.400 -0.006 0.000 2.436 6 K HA 0.193 4.513 4.320 0.000 0.000 0.282 6 K C -1.876 174.719 176.600 -0.007 0.000 1.044 6 K CA -0.769 55.515 56.287 -0.006 0.000 1.028 6 K CB 0.168 32.665 32.500 -0.005 0.000 0.919 6 K HN 0.627 nan 8.250 nan 0.000 0.474 7 P HA 0.113 nan 4.420 nan 0.000 0.287 7 P C -1.095 176.199 177.300 -0.009 0.000 1.296 7 P CA -0.719 62.375 63.100 -0.010 0.000 0.811 7 P CB 0.738 32.432 31.700 -0.010 0.000 1.211 8 Q N 0.422 120.215 119.800 -0.011 0.000 2.297 8 Q HA 0.162 4.502 4.340 0.000 0.000 0.267 8 Q C 0.403 176.399 176.000 -0.007 0.000 1.006 8 Q CA 0.564 56.362 55.803 -0.010 0.000 0.896 8 Q CB 1.011 29.741 28.738 -0.012 0.000 1.186 8 Q HN 0.450 nan 8.270 nan 0.000 0.392 9 M N 2.325 121.922 119.600 -0.005 0.000 2.304 9 M HA 0.194 4.674 4.480 0.000 0.000 0.281 9 M C 0.095 176.395 176.300 -0.001 0.000 1.014 9 M CA 0.281 55.580 55.300 -0.003 0.000 1.054 9 M CB 0.867 33.465 32.600 -0.003 0.000 1.551 9 M HN 0.236 nan 8.290 nan 0.000 0.548 10 R N 0.194 120.694 120.500 -0.000 0.000 2.732 10 R HA 0.567 4.907 4.340 0.000 0.000 0.278 10 R C 0.656 176.958 176.300 0.004 0.000 0.976 10 R CA -0.184 55.917 56.100 0.002 0.000 0.963 10 R CB 1.218 31.519 30.300 0.001 0.000 1.150 10 R HN 0.267 nan 8.270 nan 0.000 0.478 11 G N 1.728 110.532 108.800 0.007 0.000 2.305 11 G HA2 -0.267 3.693 3.960 0.000 0.000 0.287 11 G HA3 -0.267 3.693 3.960 0.000 0.000 0.287 11 G C 0.575 175.484 174.900 0.015 0.000 1.036 11 G CA 0.296 45.402 45.100 0.011 0.000 0.887 11 G HN 0.560 nan 8.290 nan 0.000 0.505 12 L N -1.385 119.846 121.223 0.013 0.000 2.093 12 L HA -0.023 4.317 4.340 0.000 0.000 0.208 12 L C 2.832 179.720 176.870 0.030 0.000 1.085 12 L CA 1.464 56.314 54.840 0.017 0.000 0.755 12 L CB -0.399 41.666 42.059 0.011 0.000 0.904 12 L HN 0.427 nan 8.230 nan 0.000 0.435 13 L N 0.166 121.407 121.223 0.029 0.000 2.027 13 L HA -0.093 4.247 4.340 0.000 0.000 0.206 13 L C 2.648 179.547 176.870 0.049 0.000 1.074 13 L CA 1.913 56.776 54.840 0.037 0.000 0.745 13 L CB -0.584 41.490 42.059 0.025 0.000 0.898 13 L HN 0.119 nan 8.230 nan 0.000 0.433 14 A N -0.371 122.472 122.820 0.039 0.000 1.933 14 A HA -0.250 4.070 4.320 0.000 0.000 0.218 14 A C 2.530 180.148 177.584 0.058 0.000 1.175 14 A CA 1.815 53.877 52.037 0.042 0.000 0.628 14 A CB -0.679 18.338 19.000 0.028 0.000 0.814 14 A HN 0.517 nan 8.150 nan 0.000 0.444 15 R N -0.433 120.099 120.500 0.054 0.000 2.073 15 R HA -0.152 4.188 4.340 0.000 0.000 0.234 15 R C 2.460 178.827 176.300 0.111 0.000 1.134 15 R CA 1.692 57.829 56.100 0.062 0.000 0.952 15 R CB -0.308 30.011 30.300 0.032 0.000 0.850 15 R HN 0.557 nan 8.270 nan 0.000 0.433 16 R N 0.398 120.973 120.500 0.125 0.000 2.096 16 R HA -0.160 4.180 4.340 0.000 0.000 0.235 16 R C 2.290 178.774 176.300 0.306 0.000 1.127 16 R CA 1.548 57.784 56.100 0.228 0.000 0.968 16 R CB -0.333 30.077 30.300 0.185 0.000 0.861 16 R HN 0.296 nan 8.270 nan 0.000 0.440 17 L N 1.037 122.369 121.223 0.181 0.000 2.027 17 L HA -0.096 4.244 4.340 0.000 0.000 0.206 17 L C 2.417 179.365 176.870 0.131 0.000 1.074 17 L CA 1.677 56.606 54.840 0.148 0.000 0.745 17 L CB -0.401 41.707 42.059 0.081 0.000 0.898 17 L HN 0.083 nan 8.230 nan 0.000 0.433 18 R N -1.427 119.138 120.500 0.107 0.000 2.091 18 R HA -0.228 4.112 4.340 0.000 0.000 0.238 18 R C 2.334 178.678 176.300 0.074 0.000 1.136 18 R CA 2.129 58.273 56.100 0.073 0.000 0.959 18 R CB -0.608 29.730 30.300 0.064 0.000 0.856 18 R HN 0.460 nan 8.270 nan 0.000 0.437 19 F N 0.300 120.231 119.950 -0.031 0.000 2.102 19 F HA -0.231 4.296 4.527 0.000 0.000 0.298 19 F C 1.898 177.594 175.800 -0.173 0.000 1.105 19 F CA 1.875 59.799 58.000 -0.126 0.000 1.239 19 F CB -0.060 38.815 39.000 -0.209 0.000 0.991 19 F HN 0.125 nan 8.300 nan 0.000 0.474 20 H N -0.668 118.345 119.070 -0.095 0.000 2.470 20 H HA -0.047 4.509 4.556 0.000 0.000 0.289 20 H C 2.177 177.428 175.328 -0.128 0.000 1.033 20 H CA 1.145 57.092 56.048 -0.167 0.000 1.331 20 H CB 0.043 29.801 29.762 -0.006 0.000 1.414 20 H HN 0.196 nan 8.280 nan 0.000 0.545 21 I N -0.006 120.578 120.570 0.023 0.000 2.252 21 I HA -0.190 3.980 4.170 0.000 0.000 0.245 21 I C 2.139 178.251 176.117 -0.008 0.000 1.102 21 I CA 0.895 62.206 61.300 0.018 0.000 1.385 21 I CB -0.700 37.311 38.000 0.018 0.000 1.064 21 I HN 0.150 nan 8.210 nan 0.000 0.414 22 V N 1.157 121.022 119.914 -0.081 0.000 2.407 22 V HA -0.188 3.932 4.120 0.000 0.000 0.248 22 V C 2.640 178.694 176.094 -0.067 0.000 1.055 22 V CA 1.963 64.214 62.300 -0.081 0.000 1.049 22 V CB -1.318 30.426 31.823 -0.132 0.000 0.662 22 V HN 0.502 nan 8.190 nan 0.000 0.455 23 G N -0.465 108.189 108.800 -0.243 0.000 2.418 23 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 23 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 23 G C 1.774 176.638 174.900 -0.060 0.000 1.158 23 G CA 0.999 45.963 45.100 -0.227 0.000 0.771 23 G HN 0.601 nan 8.290 nan 0.000 0.545 24 A N 0.450 123.260 122.820 -0.016 0.000 1.902 24 A HA 0.044 4.364 4.320 0.000 0.000 0.217 24 A C 2.170 179.784 177.584 0.051 0.000 1.181 24 A CA 1.601 53.647 52.037 0.016 0.000 0.623 24 A CB -0.560 18.457 19.000 0.027 0.000 0.818 24 A HN 0.460 nan 8.150 nan 0.000 0.443 25 F N 0.093 120.013 119.950 -0.050 0.000 2.134 25 F HA -0.207 4.320 4.527 0.000 0.000 0.299 25 F C 2.196 177.986 175.800 -0.018 0.000 1.097 25 F CA 1.986 59.968 58.000 -0.029 0.000 1.264 25 F CB -0.166 38.816 39.000 -0.031 0.000 1.001 25 F HN 0.092 nan 8.300 nan 0.000 0.479 26 M N 0.095 119.749 119.600 0.089 0.000 2.086 26 M HA -0.161 4.319 4.480 0.000 0.000 0.261 26 M C 2.275 178.523 176.300 -0.086 0.000 1.067 26 M CA 1.262 56.555 55.300 -0.013 0.000 1.116 26 M CB -1.517 31.110 32.600 0.045 0.000 1.348 26 M HN 0.100 nan 8.290 nan 0.000 0.407 27 V N -0.212 119.670 119.914 -0.053 0.000 2.490 27 V HA -0.216 3.904 4.120 0.000 0.000 0.250 27 V C 2.431 178.511 176.094 -0.022 0.000 1.061 27 V CA 1.681 63.961 62.300 -0.033 0.000 1.064 27 V CB -0.807 30.996 31.823 -0.034 0.000 0.670 27 V HN 0.436 nan 8.190 nan 0.000 0.461 28 S N -0.089 115.558 115.700 -0.089 0.000 2.368 28 S HA -0.119 4.351 4.470 0.000 0.000 0.224 28 S C 1.863 176.435 174.600 -0.047 0.000 1.029 28 S CA 1.176 59.337 58.200 -0.065 0.000 0.988 28 S CB -0.302 62.810 63.200 -0.146 0.000 0.838 28 S HN 0.362 nan 8.310 nan 0.000 0.462 29 L N 1.744 122.832 121.223 -0.225 0.000 2.046 29 L HA 0.016 4.356 4.340 0.000 0.000 0.208 29 L C 2.505 179.351 176.870 -0.040 0.000 1.077 29 L CA 1.750 56.469 54.840 -0.201 0.000 0.747 29 L CB -1.381 40.483 42.059 -0.325 0.000 0.896 29 L HN 0.382 nan 8.230 nan 0.000 0.432 30 G N -1.757 107.039 108.800 -0.007 0.000 2.422 30 G HA2 -0.343 3.617 3.960 0.000 0.000 0.218 30 G HA3 -0.343 3.617 3.960 0.000 0.000 0.218 30 G C 1.642 176.629 174.900 0.144 0.000 1.146 30 G CA 0.821 45.950 45.100 0.050 0.000 0.769 30 G HN 0.410 nan 8.290 nan 0.000 0.547 31 F N 2.142 122.108 119.950 0.026 0.000 2.128 31 F HA 0.199 4.726 4.527 0.000 0.000 0.295 31 F C 2.803 178.725 175.800 0.203 0.000 1.100 31 F CA 1.294 59.366 58.000 0.120 0.000 1.260 31 F CB -0.178 38.851 39.000 0.049 0.000 1.009 31 F HN 0.221 nan 8.300 nan 0.000 0.476 32 A N -0.111 122.793 122.820 0.140 0.000 1.873 32 A HA -0.251 4.069 4.320 0.000 0.000 0.218 32 A C 2.196 179.782 177.584 0.002 0.000 1.193 32 A CA 2.597 54.647 52.037 0.021 0.000 0.629 32 A CB -1.573 17.446 19.000 0.031 0.000 0.826 32 A HN 0.454 nan 8.150 nan 0.000 0.447 33 T N -1.053 113.521 114.554 0.033 0.000 2.720 33 T HA -0.137 4.213 4.350 0.000 0.000 0.268 33 T C 1.573 176.315 174.700 0.069 0.000 1.037 33 T CA 1.663 63.786 62.100 0.038 0.000 1.144 33 T CB -0.392 68.489 68.868 0.022 0.000 0.864 33 T HN 0.546 nan 8.240 nan 0.000 0.444 34 F N 0.493 120.403 119.950 -0.066 0.000 2.113 34 F HA -0.084 4.443 4.527 0.000 0.000 0.297 34 F C 2.099 177.893 175.800 -0.010 0.000 1.103 34 F CA 0.959 58.939 58.000 -0.033 0.000 1.248 34 F CB -0.559 38.406 39.000 -0.059 0.000 0.999 34 F HN 0.193 nan 8.300 nan 0.000 0.475 35 Y N 1.446 121.489 120.300 -0.430 0.000 2.163 35 Y HA -0.084 4.466 4.550 0.000 0.000 0.288 35 Y C 1.623 177.330 175.900 -0.322 0.000 1.136 35 Y CA 1.659 59.439 58.100 -0.533 0.000 1.147 35 Y CB -0.341 37.782 38.460 -0.563 0.000 0.987 35 Y HN -0.089 nan 8.280 nan 0.000 0.509 36 K N -0.101 120.323 120.400 0.040 0.000 3.077 36 K HA -0.014 4.306 4.320 0.000 0.000 0.269 36 K C -0.303 176.316 176.600 0.033 0.000 0.973 36 K CA 0.475 56.785 56.287 0.039 0.000 1.162 36 K CB -0.455 32.081 32.500 0.061 0.000 1.079 36 K HN 0.449 nan 8.250 nan 0.000 0.456 37 F N -2.028 117.763 119.950 -0.266 0.000 1.919 37 F HA 0.154 4.681 4.527 0.000 0.000 0.298 37 F C 1.340 176.932 175.800 -0.347 0.000 1.024 37 F CA 0.165 58.016 58.000 -0.249 0.000 1.207 37 F CB -0.144 38.733 39.000 -0.207 0.000 1.517 37 F HN -0.081 nan 8.300 nan 0.000 0.549 38 A N 0.177 122.609 122.820 -0.646 0.000 2.119 38 A HA 0.314 4.634 4.320 0.000 0.000 0.216 38 A C 1.280 178.469 177.584 -0.658 0.000 1.152 38 A CA 2.007 53.576 52.037 -0.780 0.000 0.708 38 A CB -0.471 17.939 19.000 -0.984 0.000 0.805 38 A HN 0.294 nan 8.150 nan 0.000 0.460 39 V N -2.370 117.136 119.914 -0.681 0.000 3.442 39 V HA 0.189 4.309 4.120 0.000 0.000 0.205 39 V C 2.594 178.452 176.094 -0.393 0.000 1.320 39 V CA 0.607 62.539 62.300 -0.613 0.000 1.306 39 V CB -0.864 30.317 31.823 -1.070 0.000 1.267 39 V HN 0.363 nan 8.190 nan 0.000 0.538 40 A N 0.250 122.875 122.820 -0.325 0.000 1.841 40 A HA -0.196 4.124 4.320 0.000 0.000 0.216 40 A C 2.040 179.552 177.584 -0.121 0.000 1.199 40 A CA 2.060 54.022 52.037 -0.126 0.000 0.621 40 A CB -0.559 18.437 19.000 -0.007 0.000 0.835 40 A HN 0.489 nan 8.150 nan 0.000 0.445 41 E N -0.261 119.856 120.200 -0.138 0.000 2.077 41 E HA -0.187 4.163 4.350 0.000 0.000 0.193 41 E C 1.998 178.505 176.600 -0.155 0.000 0.989 41 E CA 1.330 57.660 56.400 -0.116 0.000 0.800 41 E CB -0.354 29.292 29.700 -0.089 0.000 0.746 41 E HN 0.695 nan 8.360 nan 0.000 0.452 42 K N 0.828 121.072 120.400 -0.259 0.000 2.032 42 K HA -0.224 4.096 4.320 0.000 0.000 0.209 42 K C 2.262 178.792 176.600 -0.116 0.000 1.048 42 K CA 1.611 57.752 56.287 -0.243 0.000 0.927 42 K CB -0.013 32.290 32.500 -0.328 0.000 0.712 42 K HN -0.127 nan 8.250 nan 0.000 0.441 43 R N 1.123 121.570 120.500 -0.090 0.000 2.073 43 R HA -0.106 4.234 4.340 0.000 0.000 0.234 43 R C 2.036 178.400 176.300 0.106 0.000 1.134 43 R CA 1.952 58.066 56.100 0.023 0.000 0.952 43 R CB -0.048 30.238 30.300 -0.023 0.000 0.850 43 R HN 0.122 nan 8.270 nan 0.000 0.433 44 K N 0.088 120.503 120.400 0.026 0.000 2.063 44 K HA -0.175 4.145 4.320 0.000 0.000 0.208 44 K C 2.122 178.773 176.600 0.086 0.000 1.048 44 K CA 1.794 58.109 56.287 0.046 0.000 0.928 44 K CB -0.137 32.367 32.500 0.006 0.000 0.713 44 K HN 0.116 nan 8.250 nan 0.000 0.442 45 K N 0.597 121.019 120.400 0.037 0.000 2.057 45 K HA -0.110 4.210 4.320 0.000 0.000 0.206 45 K C 2.143 178.773 176.600 0.050 0.000 1.050 45 K CA 1.159 57.464 56.287 0.030 0.000 0.935 45 K CB -0.092 32.395 32.500 -0.022 0.000 0.715 45 K HN 0.140 nan 8.250 nan 0.000 0.439 46 A N 0.364 123.208 122.820 0.040 0.000 1.883 46 A HA -0.194 4.126 4.320 0.000 0.000 0.217 46 A C 1.960 179.536 177.584 -0.013 0.000 1.186 46 A CA 1.496 53.528 52.037 -0.008 0.000 0.624 46 A CB -0.908 18.059 19.000 -0.055 0.000 0.822 46 A HN 0.419 nan 8.150 nan 0.000 0.444 47 Y N -0.343 119.972 120.300 0.024 0.000 2.220 47 Y HA 0.002 4.552 4.550 0.000 0.000 0.291 47 Y C 2.926 178.949 175.900 0.206 0.000 1.129 47 Y CA 0.896 59.056 58.100 0.100 0.000 1.161 47 Y CB -0.494 38.024 38.460 0.098 0.000 0.997 47 Y HN 0.329 nan 8.280 nan 0.000 0.522 48 A N 0.062 123.048 122.820 0.276 0.000 1.877 48 A HA -0.188 4.132 4.320 0.000 0.000 0.216 48 A C 1.885 179.567 177.584 0.164 0.000 1.186 48 A CA 2.057 54.218 52.037 0.208 0.000 0.620 48 A CB -0.711 18.366 19.000 0.129 0.000 0.822 48 A HN 0.339 nan 8.150 nan 0.000 0.443 49 D N -1.134 119.333 120.400 0.110 0.000 2.117 49 D HA -0.126 4.514 4.640 0.000 0.000 0.197 49 D C 1.639 177.964 176.300 0.043 0.000 0.987 49 D CA 1.196 55.231 54.000 0.059 0.000 0.829 49 D CB -0.466 40.349 40.800 0.027 0.000 0.961 49 D HN 0.471 nan 8.370 nan 0.000 0.460 50 F N 0.262 120.133 119.950 -0.131 0.000 2.069 50 F HA -0.251 4.276 4.527 0.000 0.000 0.298 50 F C 1.891 177.534 175.800 -0.261 0.000 1.113 50 F CA 1.506 59.336 58.000 -0.284 0.000 1.214 50 F CB -0.330 38.337 39.000 -0.555 0.000 0.978 50 F HN -0.019 nan 8.300 nan 0.000 0.474 51 Y N -0.357 120.076 120.300 0.221 0.000 2.529 51 Y HA 0.040 4.590 4.550 0.000 0.000 0.290 51 Y C 2.354 178.328 175.900 0.123 0.000 1.177 51 Y CA 0.409 58.616 58.100 0.179 0.000 1.305 51 Y CB -0.410 38.173 38.460 0.206 0.000 1.047 51 Y HN 0.020 nan 8.280 nan 0.000 0.522 52 R N 1.032 121.638 120.500 0.176 0.000 2.080 52 R HA -0.141 4.199 4.340 0.000 0.000 0.236 52 R C 0.281 176.632 176.300 0.085 0.000 1.137 52 R CA 1.926 58.095 56.100 0.115 0.000 0.943 52 R CB -0.010 30.330 30.300 0.067 0.000 0.846 52 R HN 0.180 nan 8.270 nan 0.000 0.431 53 N N -0.394 118.332 118.700 0.042 0.000 2.497 53 N HA -0.012 4.728 4.740 0.000 0.000 0.284 53 N C -1.551 173.959 175.510 -0.000 0.000 1.459 53 N CA -0.263 52.795 53.050 0.014 0.000 0.899 53 N CB 0.752 39.227 38.487 -0.020 0.000 1.316 53 N HN 0.172 nan 8.380 nan 0.000 0.500 54 Y N 1.702 121.949 120.300 -0.088 0.000 2.377 54 Y HA 0.194 4.744 4.550 0.000 0.000 0.330 54 Y C -0.115 175.776 175.900 -0.015 0.000 1.108 54 Y CA -0.242 57.781 58.100 -0.129 0.000 1.308 54 Y CB 0.627 39.027 38.460 -0.100 0.000 1.216 54 Y HN -0.032 nan 8.280 nan 0.000 0.518 55 D N 3.968 123.951 120.400 -0.695 0.000 2.460 55 D HA 0.115 4.755 4.640 0.000 0.000 0.232 55 D C 0.641 176.470 176.300 -0.786 0.000 1.079 55 D CA 0.074 53.760 54.000 -0.524 0.000 0.864 55 D CB 1.220 41.859 40.800 -0.269 0.000 1.048 55 D HN 0.734 nan 8.370 nan 0.000 0.523 56 S N 3.580 118.884 115.700 -0.660 0.000 2.383 56 S HA -0.169 4.301 4.470 0.000 0.000 0.227 56 S C 1.869 176.441 174.600 -0.047 0.000 1.026 56 S CA 0.397 58.400 58.200 -0.328 0.000 0.981 56 S CB -0.050 63.158 63.200 0.013 0.000 0.818 56 S HN 0.413 nan 8.310 nan 0.000 0.472 57 M N 1.931 121.507 119.600 -0.040 0.000 2.132 57 M HA 0.081 4.561 4.480 0.000 0.000 0.263 57 M C 2.316 178.680 176.300 0.107 0.000 1.065 57 M CA 1.564 56.910 55.300 0.077 0.000 1.122 57 M CB -1.129 31.491 32.600 0.033 0.000 1.365 57 M HN 0.480 nan 8.290 nan 0.000 0.411 58 K N 0.022 120.416 120.400 -0.010 0.000 2.057 58 K HA -0.223 4.097 4.320 0.000 0.000 0.207 58 K C 1.710 178.315 176.600 0.010 0.000 1.049 58 K CA 1.877 58.154 56.287 -0.016 0.000 0.931 58 K CB -0.127 32.330 32.500 -0.071 0.000 0.714 58 K HN 0.127 nan 8.250 nan 0.000 0.440 59 D N 0.032 120.434 120.400 0.003 0.000 2.117 59 D HA -0.208 4.432 4.640 0.000 0.000 0.197 59 D C 1.752 178.157 176.300 0.176 0.000 0.987 59 D CA 1.077 55.139 54.000 0.102 0.000 0.829 59 D CB -0.212 40.712 40.800 0.206 0.000 0.961 59 D HN 0.315 nan 8.370 nan 0.000 0.460 60 F N 0.953 120.971 119.950 0.113 0.000 2.102 60 F HA -0.134 4.393 4.527 0.000 0.000 0.298 60 F C 2.229 178.142 175.800 0.188 0.000 1.105 60 F CA 1.425 59.542 58.000 0.195 0.000 1.239 60 F CB -0.135 38.940 39.000 0.124 0.000 0.991 60 F HN -0.140 nan 8.300 nan 0.000 0.474 61 E N 0.797 120.929 120.200 -0.113 0.000 2.085 61 E HA -0.226 4.124 4.350 0.000 0.000 0.194 61 E C 2.034 178.516 176.600 -0.197 0.000 0.994 61 E CA 1.944 58.218 56.400 -0.211 0.000 0.801 61 E CB -0.276 29.412 29.700 -0.021 0.000 0.743 61 E HN 0.610 nan 8.360 nan 0.000 0.453 62 E N -0.603 119.533 120.200 -0.107 0.000 2.077 62 E HA -0.173 4.177 4.350 0.000 0.000 0.193 62 E C 2.126 178.643 176.600 -0.138 0.000 0.989 62 E CA 1.198 57.544 56.400 -0.091 0.000 0.800 62 E CB -0.167 29.508 29.700 -0.041 0.000 0.746 62 E HN 0.325 nan 8.360 nan 0.000 0.452 63 M N 0.148 119.654 119.600 -0.158 0.000 2.175 63 M HA -0.130 4.350 4.480 0.000 0.000 0.264 63 M C 2.482 178.544 176.300 -0.396 0.000 1.063 63 M CA 1.179 56.315 55.300 -0.273 0.000 1.119 63 M CB -0.144 32.313 32.600 -0.238 0.000 1.377 63 M HN -0.008 nan 8.290 nan 0.000 0.415 64 R N 0.912 121.206 120.500 -0.344 0.000 2.066 64 R HA -0.140 4.200 4.340 0.000 0.000 0.232 64 R C 1.962 178.167 176.300 -0.157 0.000 1.131 64 R CA 1.610 57.577 56.100 -0.222 0.000 0.955 64 R CB 0.010 30.070 30.300 -0.400 0.000 0.851 64 R HN 0.231 nan 8.270 nan 0.000 0.432 65 K N -0.250 120.056 120.400 -0.156 0.000 2.147 65 K HA -0.079 4.241 4.320 0.000 0.000 0.205 65 K C 1.822 178.364 176.600 -0.097 0.000 1.049 65 K CA 1.286 57.514 56.287 -0.100 0.000 0.936 65 K CB -0.027 32.423 32.500 -0.082 0.000 0.722 65 K HN 0.228 nan 8.250 nan 0.000 0.446 66 A N 0.429 123.171 122.820 -0.130 0.000 2.167 66 A HA 0.120 4.440 4.320 0.000 0.000 0.214 66 A C 1.415 178.923 177.584 -0.125 0.000 1.151 66 A CA 0.887 52.851 52.037 -0.121 0.000 0.735 66 A CB -0.444 18.473 19.000 -0.137 0.000 0.802 66 A HN 0.397 nan 8.150 nan 0.000 0.467 67 G N 0.031 108.747 108.800 -0.140 0.000 2.198 67 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 67 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 67 G C 0.714 175.527 174.900 -0.146 0.000 1.042 67 G CA 0.526 45.562 45.100 -0.107 0.000 0.791 67 G HN 1.245 nan 8.290 nan 0.000 0.502 68 I N -3.586 116.800 120.570 -0.307 0.000 2.761 68 I HA 0.383 4.553 4.170 0.000 0.000 0.261 68 I C 1.275 177.242 176.117 -0.250 0.000 1.198 68 I CA -0.054 61.045 61.300 -0.335 0.000 1.482 68 I CB -0.086 37.617 38.000 -0.495 0.000 1.100 68 I HN 0.107 nan 8.210 nan 0.000 0.445 69 F N 1.562 121.522 119.950 0.016 0.000 2.389 69 F HA 0.234 4.761 4.527 0.000 0.000 0.337 69 F C 1.643 177.467 175.800 0.041 0.000 1.112 69 F CA -0.328 57.701 58.000 0.048 0.000 1.192 69 F CB 1.032 40.087 39.000 0.091 0.000 1.185 69 F HN -0.036 nan 8.300 nan 0.000 0.552 70 Q N 0.792 120.764 119.800 0.287 0.000 2.297 70 Q HA -0.078 4.262 4.340 0.000 0.000 0.203 70 Q C 1.708 177.786 176.000 0.130 0.000 0.931 70 Q CA 1.129 57.027 55.803 0.157 0.000 0.885 70 Q CB 0.265 29.077 28.738 0.124 0.000 0.991 70 Q HN 0.798 nan 8.270 nan 0.000 0.498 71 S N -1.353 114.427 115.700 0.133 0.000 2.524 71 S HA 0.426 4.896 4.470 0.000 0.000 0.215 71 S C 0.310 174.959 174.600 0.082 0.000 0.986 71 S CA -0.038 58.205 58.200 0.071 0.000 0.911 71 S CB 1.095 64.304 63.200 0.014 0.000 0.805 71 S HN 0.257 nan 8.310 nan 0.000 0.501 72 A N 1.743 124.658 122.820 0.158 0.000 2.522 72 A HA 0.696 5.016 4.320 0.000 0.000 0.285 72 A C -0.287 177.429 177.584 0.220 0.000 1.198 72 A CA -0.777 51.379 52.037 0.199 0.000 0.742 72 A CB 0.971 20.154 19.000 0.306 0.000 1.176 72 A HN 0.094 nan 8.150 nan 0.000 0.444 73 K N 0.000 120.481 120.400 0.135 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 0.094 0.000 0.838 73 K CB 0.000 32.539 32.500 0.065 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543