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 3g27_1_A DATA FIRST_RESID 5 DATA SEQUENCE RKAARGRECQ VRIPGVCNGN PETSVLAHIR XXXXXXXXXK PPDLIATIAC DATA SEQUENCE SACHDEIDRR THFVDAGYAK ECALEGXART QVIWLKEGVI 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.157 176.300 -0.239 0.000 0.893 5 R CA 0.000 55.802 56.100 -0.496 0.000 0.921 5 R CB 0.000 30.031 30.300 -0.448 0.000 0.687 6 K N 1.388 121.715 120.400 -0.120 0.000 2.442 6 K HA 0.174 4.491 4.320 -0.004 0.000 0.198 6 K C 1.232 177.807 176.600 -0.042 0.000 1.044 6 K CA 1.007 57.266 56.287 -0.047 0.000 0.948 6 K CB 0.073 32.565 32.500 -0.013 0.000 0.762 6 K HN 0.532 nan 8.250 nan 0.000 0.472 7 A N 0.579 123.345 122.820 -0.090 0.000 3.029 7 A HA 0.265 4.582 4.320 -0.004 0.000 0.251 7 A C 0.999 178.572 177.584 -0.017 0.000 1.749 7 A CA 0.346 52.346 52.037 -0.063 0.000 1.386 7 A CB -0.481 18.465 19.000 -0.090 0.000 1.043 7 A HN 0.278 nan 8.150 nan 0.000 0.638 8 A N -0.098 122.774 122.820 0.087 0.000 2.348 8 A HA 0.490 4.808 4.320 -0.004 0.000 0.224 8 A C 1.427 179.076 177.584 0.109 0.000 1.227 8 A CA 0.546 52.724 52.037 0.235 0.000 0.885 8 A CB -0.310 18.887 19.000 0.328 0.000 0.933 8 A HN 0.893 nan 8.150 nan 0.000 0.506 9 R N 0.041 120.575 120.500 0.057 0.000 2.522 9 R HA 0.410 4.748 4.340 -0.004 0.000 0.284 9 R C 1.474 177.796 176.300 0.036 0.000 1.032 9 R CA 0.566 56.687 56.100 0.034 0.000 1.049 9 R CB -1.326 28.986 30.300 0.021 0.000 0.956 9 R HN 1.910 nan 8.270 nan 0.000 0.422 10 G N 0.867 109.684 108.800 0.028 0.000 2.162 10 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.260 10 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.260 10 G C 0.446 175.362 174.900 0.028 0.000 0.976 10 G CA 0.500 45.615 45.100 0.025 0.000 0.655 10 G HN 0.780 nan 8.290 nan 0.000 0.533 11 R N 0.378 120.900 120.500 0.036 0.000 2.549 11 R HA 0.462 4.800 4.340 -0.004 0.000 0.267 11 R C 0.415 176.718 176.300 0.005 0.000 1.045 11 R CA -0.714 55.404 56.100 0.030 0.000 1.115 11 R CB 0.639 30.971 30.300 0.054 0.000 1.121 11 R HN 0.433 nan 8.270 nan 0.000 0.543 12 E N 0.435 120.629 120.200 -0.010 0.000 2.414 12 E HA -0.057 4.291 4.350 -0.004 0.000 0.263 12 E C -0.496 176.081 176.600 -0.039 0.000 1.000 12 E CA -0.087 56.300 56.400 -0.022 0.000 0.914 12 E CB 0.625 30.308 29.700 -0.028 0.000 0.948 12 E HN 0.427 nan 8.360 nan 0.000 0.444 13 C N 5.067 124.347 119.300 -0.033 0.000 2.634 13 C HA 0.021 4.479 4.460 -0.004 0.000 0.418 13 C C 1.028 175.982 174.990 -0.060 0.000 1.373 13 C CA -0.274 58.719 59.018 -0.042 0.000 1.756 13 C CB -0.252 27.473 27.740 -0.025 0.000 2.589 13 C HN 0.767 nan 8.230 nan 0.000 0.602 14 Q N 3.404 123.154 119.800 -0.083 0.000 2.319 14 Q HA 0.067 4.404 4.340 -0.004 0.000 0.202 14 Q C 1.738 177.687 176.000 -0.086 0.000 0.896 14 Q CA 0.492 56.235 55.803 -0.099 0.000 0.942 14 Q CB 0.233 28.883 28.738 -0.146 0.000 1.083 14 Q HN 0.826 nan 8.270 nan 0.000 0.510 15 V N 0.425 120.297 119.914 -0.071 0.000 2.374 15 V HA -0.017 4.101 4.120 -0.004 0.000 0.241 15 V C 0.649 176.704 176.094 -0.066 0.000 1.034 15 V CA 0.417 62.675 62.300 -0.070 0.000 1.037 15 V CB -0.271 31.522 31.823 -0.050 0.000 0.682 15 V HN 0.402 nan 8.190 nan 0.000 0.463 16 R N 0.153 120.627 120.500 -0.042 0.000 3.251 16 R HA -0.180 4.157 4.340 -0.004 0.000 0.249 16 R C -0.354 175.933 176.300 -0.021 0.000 0.949 16 R CA 0.173 56.256 56.100 -0.027 0.000 0.645 16 R CB -1.970 28.314 30.300 -0.027 0.000 1.065 16 R HN 0.451 nan 8.270 nan 0.000 0.452 17 I N 2.068 122.626 120.570 -0.019 0.000 2.587 17 I HA 0.043 4.211 4.170 -0.004 0.000 0.284 17 I C -1.560 174.594 176.117 0.062 0.000 1.134 17 I CA -1.745 59.562 61.300 0.012 0.000 1.410 17 I CB 0.339 38.354 38.000 0.025 0.000 1.392 17 I HN -0.119 nan 8.210 nan 0.000 0.545 18 P HA 0.007 nan 4.420 nan 0.000 0.266 18 P C 0.896 178.219 177.300 0.038 0.000 1.195 18 P CA 0.841 63.983 63.100 0.071 0.000 0.768 18 P CB 0.754 32.509 31.700 0.093 0.000 0.838 19 G N 1.467 110.262 108.800 -0.008 0.000 4.039 19 G HA2 -0.360 3.597 3.960 -0.004 0.000 0.220 19 G HA3 -0.360 3.597 3.960 -0.004 0.000 0.220 19 G C 1.205 176.046 174.900 -0.098 0.000 1.391 19 G CA 0.374 45.438 45.100 -0.059 0.000 0.920 19 G HN 0.384 nan 8.290 nan 0.000 0.599 20 V N 1.658 121.528 119.914 -0.074 0.000 2.287 20 V HA -0.101 4.017 4.120 -0.004 0.000 0.248 20 V C 2.339 178.415 176.094 -0.031 0.000 1.053 20 V CA 1.391 63.647 62.300 -0.072 0.000 1.027 20 V CB -0.868 30.987 31.823 0.054 0.000 0.646 20 V HN 0.895 nan 8.190 nan 0.000 0.447 21 C N 2.572 121.867 119.300 -0.008 0.000 2.563 21 C HA 0.003 4.460 4.460 -0.004 0.000 0.411 21 C C 1.987 176.968 174.990 -0.014 0.000 1.386 21 C CA 0.385 59.401 59.018 -0.003 0.000 1.703 21 C CB -0.700 27.038 27.740 -0.003 0.000 2.596 21 C HN 0.793 nan 8.230 nan 0.000 0.605 22 N N 2.333 121.030 118.700 -0.005 0.000 2.373 22 N HA 0.149 4.886 4.740 -0.004 0.000 0.181 22 N C 1.255 176.761 175.510 -0.007 0.000 1.082 22 N CA 1.003 54.048 53.050 -0.008 0.000 0.885 22 N CB -0.243 38.245 38.487 0.000 0.000 0.977 22 N HN 1.175 nan 8.380 nan 0.000 0.462 23 G N 0.002 108.799 108.800 -0.005 0.000 2.187 23 G HA2 -0.345 3.613 3.960 -0.004 0.000 0.261 23 G HA3 -0.345 3.613 3.960 -0.004 0.000 0.261 23 G C -0.282 174.616 174.900 -0.003 0.000 1.000 23 G CA 0.403 45.499 45.100 -0.006 0.000 0.718 23 G HN 0.678 nan 8.290 nan 0.000 0.519 24 N N 0.441 119.141 118.700 0.001 0.000 2.558 24 N HA 0.437 5.174 4.740 -0.004 0.000 0.242 24 N C -0.564 174.949 175.510 0.006 0.000 0.979 24 N CA -2.248 50.804 53.050 0.003 0.000 0.931 24 N CB 1.701 40.191 38.487 0.006 0.000 1.122 24 N HN 0.049 nan 8.380 nan 0.000 0.508 25 P HA -0.166 nan 4.420 nan 0.000 0.222 25 P C 0.798 178.105 177.300 0.011 0.000 1.147 25 P CA 0.999 64.103 63.100 0.006 0.000 0.790 25 P CB 0.269 31.972 31.700 0.005 0.000 0.780 26 E N 0.884 121.090 120.200 0.012 0.000 2.209 26 E HA -0.168 4.180 4.350 -0.004 0.000 0.196 26 E C 1.341 177.952 176.600 0.018 0.000 0.993 26 E CA 1.846 58.255 56.400 0.014 0.000 0.819 26 E CB -1.095 28.613 29.700 0.013 0.000 0.745 26 E HN 0.286 nan 8.360 nan 0.000 0.477 27 T N -1.847 112.718 114.554 0.020 0.000 3.107 27 T HA 0.164 4.511 4.350 -0.004 0.000 0.249 27 T C 0.686 175.403 174.700 0.028 0.000 1.096 27 T CA -0.312 61.805 62.100 0.029 0.000 1.012 27 T CB 0.266 69.154 68.868 0.033 0.000 0.977 27 T HN -0.060 nan 8.240 nan 0.000 0.527 28 S N 1.681 117.391 115.700 0.016 0.000 2.564 28 S HA 0.537 5.005 4.470 -0.004 0.000 0.278 28 S C 0.187 174.784 174.600 -0.005 0.000 1.333 28 S CA -0.543 57.659 58.200 0.003 0.000 1.048 28 S CB 1.083 64.284 63.200 0.002 0.000 0.900 28 S HN 0.629 nan 8.310 nan 0.000 0.505 29 V N 1.398 121.285 119.914 -0.046 0.000 3.160 29 V HA 0.685 4.803 4.120 -0.004 0.000 0.310 29 V C -0.817 175.208 176.094 -0.115 0.000 1.181 29 V CA -1.316 60.942 62.300 -0.069 0.000 1.047 29 V CB 1.572 33.344 31.823 -0.085 0.000 1.068 29 V HN 0.577 nan 8.190 nan 0.000 0.441 30 L N 2.863 124.029 121.223 -0.095 0.000 2.342 30 L HA 0.725 5.063 4.340 -0.004 0.000 0.285 30 L C 0.515 177.226 176.870 -0.265 0.000 1.095 30 L CA 0.339 55.101 54.840 -0.130 0.000 0.843 30 L CB -0.062 41.946 42.059 -0.085 0.000 1.201 30 L HN 1.068 nan 8.230 nan 0.000 0.445 31 A N 4.329 126.967 122.820 -0.304 0.000 2.253 31 A HA 0.426 4.744 4.320 -0.004 0.000 0.316 31 A C -0.512 176.986 177.584 -0.143 0.000 1.327 31 A CA -0.506 51.342 52.037 -0.316 0.000 0.917 31 A CB -0.299 18.474 19.000 -0.379 0.000 1.162 31 A HN 0.813 nan 8.150 nan 0.000 0.535 32 H N 1.665 120.747 119.070 0.019 0.000 2.848 32 H HA 0.187 4.740 4.556 -0.005 0.000 0.341 32 H C 0.339 175.696 175.328 0.049 0.000 1.060 32 H CA 0.489 56.562 56.048 0.042 0.000 1.444 32 H CB 0.480 30.273 29.762 0.051 0.000 1.446 32 H HN 0.461 nan 8.280 nan 0.000 0.583 33 I N 3.829 124.483 120.570 0.139 0.000 2.395 33 I HA 0.161 4.329 4.170 -0.004 0.000 0.289 33 I C 0.883 177.058 176.117 0.098 0.000 1.023 33 I CA -0.114 61.241 61.300 0.091 0.000 1.350 33 I CB 0.676 38.707 38.000 0.051 0.000 1.409 33 I HN 0.622 nan 8.210 nan 0.000 0.507 45 P HA 0.592 nan 4.420 nan 0.000 0.277 45 P C -2.870 174.440 177.300 0.016 0.000 1.240 45 P CA -1.314 61.755 63.100 -0.052 0.000 0.798 45 P CB 0.554 32.243 31.700 -0.019 0.000 0.979 46 P HA 0.142 nan 4.420 nan 0.000 0.275 46 P C 0.020 177.472 177.300 0.253 0.000 1.228 46 P CA -0.105 63.078 63.100 0.138 0.000 0.786 46 P CB 0.705 32.458 31.700 0.087 0.000 0.927 47 D N 0.823 121.351 120.400 0.213 0.000 2.269 47 D HA -0.088 4.549 4.640 -0.004 0.000 0.208 47 D C 1.676 178.026 176.300 0.083 0.000 0.963 47 D CA 0.671 54.745 54.000 0.124 0.000 0.864 47 D CB -0.270 40.574 40.800 0.073 0.000 0.936 47 D HN 0.197 nan 8.370 nan 0.000 0.505 48 L N 0.520 121.807 121.223 0.106 0.000 2.042 48 L HA -0.123 4.214 4.340 -0.004 0.000 0.210 48 L C 0.810 177.744 176.870 0.107 0.000 1.076 48 L CA 1.358 56.276 54.840 0.129 0.000 0.749 48 L CB -0.184 41.934 42.059 0.098 0.000 0.893 48 L HN -0.140 nan 8.230 nan 0.000 0.432 49 I N 1.088 121.715 120.570 0.095 0.000 2.212 49 I HA 0.388 4.556 4.170 -0.004 0.000 0.285 49 I C 0.189 176.342 176.117 0.060 0.000 1.116 49 I CA 0.201 61.548 61.300 0.078 0.000 1.644 49 I CB -1.253 36.799 38.000 0.087 0.000 1.485 49 I HN 0.260 nan 8.210 nan 0.000 0.728 50 A N 1.558 124.381 122.820 0.004 0.000 2.612 50 A HA 0.849 5.167 4.320 -0.004 0.000 0.293 50 A C -0.525 177.019 177.584 -0.067 0.000 1.075 50 A CA -0.602 51.385 52.037 -0.084 0.000 0.680 50 A CB 1.664 20.489 19.000 -0.290 0.000 1.279 50 A HN 0.145 nan 8.150 nan 0.000 0.411 51 T N 0.513 115.009 114.554 -0.097 0.000 2.907 51 T HA 0.618 4.966 4.350 -0.004 0.000 0.292 51 T C -0.584 174.046 174.700 -0.116 0.000 1.043 51 T CA -0.454 61.577 62.100 -0.115 0.000 1.003 51 T CB 0.410 69.216 68.868 -0.103 0.000 1.084 51 T HN 0.537 nan 8.240 nan 0.000 0.483 52 I N 3.360 123.854 120.570 -0.126 0.000 2.598 52 I HA 0.477 4.644 4.170 -0.004 0.000 0.284 52 I C 0.492 176.553 176.117 -0.093 0.000 1.140 52 I CA 0.051 61.296 61.300 -0.092 0.000 1.420 52 I CB 0.647 38.587 38.000 -0.099 0.000 1.387 52 I HN 0.696 nan 8.210 nan 0.000 0.553 53 A N 5.925 128.691 122.820 -0.090 0.000 2.488 53 A HA 0.572 4.890 4.320 -0.004 0.000 0.298 53 A C -0.247 177.320 177.584 -0.028 0.000 1.044 53 A CA -0.787 51.215 52.037 -0.059 0.000 0.693 53 A CB 0.912 19.876 19.000 -0.061 0.000 1.272 53 A HN 0.950 nan 8.150 nan 0.000 0.402 54 C N 1.502 120.805 119.300 0.006 0.000 2.705 54 C HA 0.518 4.976 4.460 -0.004 0.000 0.365 54 C C 2.108 177.145 174.990 0.078 0.000 1.353 54 C CA 0.289 59.325 59.018 0.030 0.000 2.339 54 C CB 0.088 27.843 27.740 0.023 0.000 2.576 54 C HN 1.458 nan 8.230 nan 0.000 0.716 55 S N 1.709 117.460 115.700 0.085 0.000 2.383 55 S HA -0.141 4.327 4.470 -0.004 0.000 0.229 55 S C 1.890 176.563 174.600 0.122 0.000 1.030 55 S CA 1.459 59.733 58.200 0.124 0.000 1.002 55 S CB -1.012 62.240 63.200 0.087 0.000 0.829 55 S HN 1.423 nan 8.310 nan 0.000 0.467 56 A N 0.836 123.710 122.820 0.091 0.000 1.873 56 A HA -0.008 4.309 4.320 -0.004 0.000 0.215 56 A C 2.516 180.167 177.584 0.112 0.000 1.186 56 A CA 1.330 53.423 52.037 0.094 0.000 0.616 56 A CB -1.439 17.596 19.000 0.059 0.000 0.823 56 A HN 0.674 nan 8.150 nan 0.000 0.442 57 C N -1.481 117.877 119.300 0.097 0.000 2.440 57 C HA -0.070 4.387 4.460 -0.004 0.000 0.278 57 C C 2.561 177.635 174.990 0.140 0.000 1.295 57 C CA 1.035 60.108 59.018 0.092 0.000 1.738 57 C CB -1.614 26.155 27.740 0.049 0.000 1.987 57 C HN 0.773 nan 8.230 nan 0.000 0.492 58 H N 0.682 119.769 119.070 0.029 0.000 2.290 58 H HA -0.165 4.389 4.556 -0.003 0.000 0.298 58 H C 1.692 177.043 175.328 0.039 0.000 1.087 58 H CA 1.695 57.761 56.048 0.030 0.000 1.291 58 H CB -0.032 29.749 29.762 0.031 0.000 1.369 58 H HN 0.385 nan 8.280 nan 0.000 0.492 59 D N 0.079 120.484 120.400 0.009 0.000 2.144 59 D HA -0.149 4.489 4.640 -0.004 0.000 0.199 59 D C 2.163 178.461 176.300 -0.003 0.000 0.984 59 D CA 1.164 55.124 54.000 -0.067 0.000 0.834 59 D CB -0.252 40.536 40.800 -0.021 0.000 0.955 59 D HN 0.482 nan 8.370 nan 0.000 0.465 60 E N 0.838 121.075 120.200 0.062 0.000 2.072 60 E HA -0.091 4.257 4.350 -0.004 0.000 0.190 60 E C 2.249 178.886 176.600 0.063 0.000 0.982 60 E CA 0.621 57.067 56.400 0.077 0.000 0.803 60 E CB -0.284 29.499 29.700 0.137 0.000 0.755 60 E HN 0.480 nan 8.360 nan 0.000 0.453 61 I N -1.463 119.149 120.570 0.070 0.000 2.394 61 I HA -0.097 4.071 4.170 -0.004 0.000 0.251 61 I C 0.901 177.054 176.117 0.059 0.000 1.136 61 I CA 1.519 62.856 61.300 0.062 0.000 1.425 61 I CB -0.207 37.832 38.000 0.065 0.000 1.079 61 I HN -0.143 nan 8.210 nan 0.000 0.425 62 D N 1.384 121.814 120.400 0.051 0.000 2.363 62 D HA -0.018 4.620 4.640 -0.004 0.000 0.220 62 D C 0.560 176.865 176.300 0.008 0.000 0.994 62 D CA 0.305 54.318 54.000 0.022 0.000 0.890 62 D CB 0.049 40.825 40.800 -0.039 0.000 0.906 62 D HN 0.276 nan 8.370 nan 0.000 0.530 63 R N -0.857 119.653 120.500 0.017 0.000 3.878 63 R HA -0.211 4.127 4.340 -0.004 0.000 0.330 63 R C 1.071 177.381 176.300 0.018 0.000 1.186 63 R CA 0.327 56.442 56.100 0.026 0.000 0.885 63 R CB -2.651 27.664 30.300 0.024 0.000 1.377 63 R HN 0.353 nan 8.270 nan 0.000 0.523 64 R N 0.445 120.935 120.500 -0.016 0.000 2.148 64 R HA -0.032 4.305 4.340 -0.004 0.000 0.227 64 R C 0.931 177.197 176.300 -0.056 0.000 1.103 64 R CA 1.729 57.810 56.100 -0.031 0.000 0.983 64 R CB 0.104 30.368 30.300 -0.061 0.000 0.874 64 R HN 0.548 nan 8.270 nan 0.000 0.451 65 T N -1.450 113.045 114.554 -0.099 0.000 2.924 65 T HA 0.259 4.607 4.350 -0.004 0.000 0.291 65 T C -0.194 174.368 174.700 -0.229 0.000 1.045 65 T CA -0.950 60.952 62.100 -0.330 0.000 1.015 65 T CB 1.773 70.369 68.868 -0.453 0.000 1.103 65 T HN 0.296 nan 8.240 nan 0.000 0.496 66 H N 1.175 120.026 119.070 -0.364 0.000 2.716 66 H HA 0.334 4.888 4.556 -0.004 0.000 0.230 66 H C -0.515 174.725 175.328 -0.146 0.000 1.401 66 H CA -0.755 55.186 56.048 -0.178 0.000 1.168 66 H CB -0.823 28.870 29.762 -0.117 0.000 1.935 66 H HN 0.454 nan 8.280 nan 0.000 0.538 67 F N 1.673 121.590 119.950 -0.055 0.000 2.171 67 F HA -0.109 4.415 4.527 -0.004 0.000 0.300 67 F C 1.627 177.456 175.800 0.049 0.000 1.090 67 F CA 0.949 58.934 58.000 -0.025 0.000 1.293 67 F CB 0.102 39.089 39.000 -0.022 0.000 1.013 67 F HN 0.264 nan 8.300 nan 0.000 0.486 68 V N -2.967 117.107 119.914 0.266 0.000 3.019 68 V HA 0.345 4.463 4.120 -0.004 0.000 0.317 68 V C 0.005 176.215 176.094 0.194 0.000 1.094 68 V CA -1.454 60.984 62.300 0.230 0.000 1.000 68 V CB 1.557 33.574 31.823 0.323 0.000 1.060 68 V HN 0.011 nan 8.190 nan 0.000 0.443 69 D N 1.275 121.777 120.400 0.171 0.000 2.571 69 D HA 0.041 4.679 4.640 -0.004 0.000 0.231 69 D C 1.201 177.595 176.300 0.156 0.000 1.133 69 D CA 0.818 54.903 54.000 0.140 0.000 0.862 69 D CB 1.897 42.761 40.800 0.108 0.000 1.179 69 D HN 0.957 nan 8.370 nan 0.000 0.474 70 A N 3.974 126.857 122.820 0.104 0.000 1.969 70 A HA -0.040 4.278 4.320 -0.004 0.000 0.218 70 A C 2.063 179.694 177.584 0.078 0.000 1.169 70 A CA 1.722 53.807 52.037 0.081 0.000 0.635 70 A CB -0.640 18.390 19.000 0.049 0.000 0.810 70 A HN 0.714 nan 8.150 nan 0.000 0.445 71 G N -1.631 107.222 108.800 0.090 0.000 2.402 71 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.216 71 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.216 71 G C 1.546 176.521 174.900 0.125 0.000 1.162 71 G CA 1.238 46.391 45.100 0.088 0.000 0.777 71 G HN 0.543 nan 8.290 nan 0.000 0.539 72 Y N 2.063 122.378 120.300 0.026 0.000 2.163 72 Y HA 0.055 4.604 4.550 -0.003 0.000 0.288 72 Y C 2.931 178.849 175.900 0.030 0.000 1.136 72 Y CA 1.107 59.223 58.100 0.026 0.000 1.147 72 Y CB -0.570 37.907 38.460 0.029 0.000 0.987 72 Y HN 0.248 nan 8.280 nan 0.000 0.509 73 A N 0.561 123.379 122.820 -0.005 0.000 1.917 73 A HA -0.279 4.038 4.320 -0.004 0.000 0.219 73 A C 2.363 179.895 177.584 -0.088 0.000 1.182 73 A CA 3.172 55.163 52.037 -0.075 0.000 0.633 73 A CB -1.395 17.625 19.000 0.034 0.000 0.819 73 A HN 0.497 nan 8.150 nan 0.000 0.448 74 K N -0.041 120.340 120.400 -0.032 0.000 2.025 74 K HA -0.142 4.175 4.320 -0.004 0.000 0.207 74 K C 1.919 178.489 176.600 -0.050 0.000 1.049 74 K CA 1.948 58.221 56.287 -0.023 0.000 0.933 74 K CB -0.939 31.565 32.500 0.006 0.000 0.714 74 K HN 0.774 nan 8.250 nan 0.000 0.438 75 E N -0.123 120.041 120.200 -0.060 0.000 2.049 75 E HA -0.225 4.123 4.350 -0.004 0.000 0.198 75 E C 2.147 178.669 176.600 -0.131 0.000 1.007 75 E CA 1.933 58.289 56.400 -0.073 0.000 0.809 75 E CB -0.492 29.184 29.700 -0.041 0.000 0.749 75 E HN 0.604 nan 8.360 nan 0.000 0.450 76 C N 0.471 119.624 119.300 -0.244 0.000 2.425 76 C HA -0.040 4.417 4.460 -0.004 0.000 0.277 76 C C 2.887 177.797 174.990 -0.134 0.000 1.280 76 C CA 0.773 59.651 59.018 -0.234 0.000 1.744 76 C CB -1.242 26.285 27.740 -0.355 0.000 1.989 76 C HN 0.657 nan 8.230 nan 0.000 0.491 77 A N 0.366 123.124 122.820 -0.102 0.000 1.883 77 A HA -0.140 4.178 4.320 -0.004 0.000 0.217 77 A C 2.132 179.683 177.584 -0.056 0.000 1.186 77 A CA 1.630 53.632 52.037 -0.058 0.000 0.624 77 A CB -0.602 18.383 19.000 -0.026 0.000 0.822 77 A HN 0.614 nan 8.150 nan 0.000 0.444 78 L N -1.465 119.727 121.223 -0.052 0.000 2.131 78 L HA -0.113 4.224 4.340 -0.004 0.000 0.206 78 L C 2.592 179.430 176.870 -0.054 0.000 1.087 78 L CA 1.352 56.167 54.840 -0.041 0.000 0.767 78 L CB -0.451 41.592 42.059 -0.027 0.000 0.917 78 L HN 0.486 nan 8.230 nan 0.000 0.441 79 E N 0.119 120.281 120.200 -0.063 0.000 2.097 79 E HA -0.131 4.217 4.350 -0.004 0.000 0.196 79 E C 1.300 177.850 176.600 -0.084 0.000 1.000 79 E CA 0.796 57.155 56.400 -0.067 0.000 0.804 79 E CB -0.123 29.535 29.700 -0.070 0.000 0.740 79 E HN 0.456 nan 8.360 nan 0.000 0.454 83 R N 0.518 120.930 120.500 -0.148 0.000 2.083 83 R HA -0.076 4.262 4.340 -0.004 0.000 0.237 83 R C 2.043 178.167 176.300 -0.294 0.000 1.137 83 R CA 2.054 58.047 56.100 -0.178 0.000 0.951 83 R CB -0.648 29.560 30.300 -0.152 0.000 0.851 83 R HN 0.556 nan 8.270 nan 0.000 0.434 84 T N 1.368 115.689 114.554 -0.389 0.000 2.684 84 T HA -0.206 4.142 4.350 -0.004 0.000 0.267 84 T C 1.853 175.959 174.700 -0.990 0.000 1.036 84 T CA 1.455 63.111 62.100 -0.741 0.000 1.148 84 T CB -0.192 68.299 68.868 -0.629 0.000 0.863 84 T HN 0.372 nan 8.240 nan 0.000 0.436 85 Q N 0.143 119.623 119.800 -0.532 0.000 2.124 85 Q HA -0.052 4.286 4.340 -0.004 0.000 0.202 85 Q C 2.557 178.459 176.000 -0.163 0.000 0.977 85 Q CA 0.997 56.638 55.803 -0.272 0.000 0.850 85 Q CB -0.354 28.343 28.738 -0.068 0.000 0.901 85 Q HN 0.333 nan 8.270 nan 0.000 0.429 86 V N 0.935 120.740 119.914 -0.181 0.000 2.427 86 V HA -0.249 3.868 4.120 -0.004 0.000 0.248 86 V C 2.083 178.118 176.094 -0.098 0.000 1.051 86 V CA 1.453 63.691 62.300 -0.103 0.000 1.048 86 V CB -0.381 31.384 31.823 -0.095 0.000 0.666 86 V HN 0.351 nan 8.190 nan 0.000 0.456 87 I N -1.201 119.239 120.570 -0.216 0.000 2.163 87 I HA -0.300 3.868 4.170 -0.004 0.000 0.243 87 I C 2.430 178.606 176.117 0.098 0.000 1.085 87 I CA 2.151 63.358 61.300 -0.154 0.000 1.347 87 I CB -0.339 37.445 38.000 -0.361 0.000 1.044 87 I HN 0.382 nan 8.210 nan 0.000 0.408 88 W N -0.043 121.245 121.300 -0.019 0.000 2.342 88 W HA -0.236 4.424 4.660 0.000 0.000 0.297 88 W C 2.349 178.860 176.519 -0.013 0.000 1.213 88 W CA -0.418 56.917 57.345 -0.018 0.000 1.251 88 W CB -0.262 29.186 29.460 -0.020 0.000 1.136 88 W HN 0.122 nan 8.180 nan 0.000 0.526 89 L N 1.012 122.370 121.223 0.224 0.000 1.961 89 L HA -0.226 4.112 4.340 -0.004 0.000 0.210 89 L C 2.391 179.316 176.870 0.092 0.000 1.072 89 L CA 1.741 56.654 54.840 0.121 0.000 0.749 89 L CB -1.716 40.384 42.059 0.067 0.000 0.889 89 L HN -0.121 nan 8.230 nan 0.000 0.432 90 K N 0.094 120.538 120.400 0.073 0.000 2.044 90 K HA -0.189 4.129 4.320 -0.004 0.000 0.210 90 K C 2.023 178.664 176.600 0.068 0.000 1.049 90 K CA 1.894 58.213 56.287 0.054 0.000 0.927 90 K CB -0.858 31.663 32.500 0.034 0.000 0.713 90 K HN 0.524 nan 8.250 nan 0.000 0.443 91 E N 0.303 120.567 120.200 0.108 0.000 2.511 91 E HA 0.103 4.450 4.350 -0.004 0.000 0.196 91 E C 1.309 177.953 176.600 0.073 0.000 1.066 91 E CA 1.002 57.463 56.400 0.103 0.000 0.871 91 E CB -0.843 28.954 29.700 0.162 0.000 0.863 91 E HN 0.462 nan 8.360 nan 0.000 0.520 92 G N -0.815 108.027 108.800 0.070 0.000 2.162 92 G HA2 -0.335 3.622 3.960 -0.004 0.000 0.260 92 G HA3 -0.335 3.622 3.960 -0.004 0.000 0.260 92 G C 1.602 176.510 174.900 0.012 0.000 0.976 92 G CA 0.800 45.922 45.100 0.037 0.000 0.655 92 G HN 0.916 nan 8.290 nan 0.000 0.533 93 V N 0.746 120.671 119.914 0.019 0.000 2.358 93 V HA 0.111 4.229 4.120 -0.004 0.000 0.246 93 V C 1.840 177.881 176.094 -0.088 0.000 1.047 93 V CA 2.191 64.432 62.300 -0.099 0.000 1.035 93 V CB -0.629 31.042 31.823 -0.253 0.000 0.658 93 V HN 0.897 nan 8.190 nan 0.000 0.452 94 I N 0.000 120.583 120.570 0.022 0.000 2.984 94 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 94 I CA 0.000 61.320 61.300 0.033 0.000 1.566 94 I CB 0.000 38.048 38.000 0.080 0.000 1.214 94 I HN 0.000 nan 8.210 nan 0.000 0.494