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 1nji_1_X DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.157 176.300 -0.238 0.000 1.140 1 M CA 0.000 55.138 55.300 -0.270 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.183 0.000 1.302 2 H N 1.690 120.738 119.070 -0.038 0.000 2.529 2 H HA 0.819 5.375 4.556 -0.000 0.000 0.348 2 H C -0.066 175.264 175.328 0.003 0.000 1.152 2 H CA -0.598 55.464 56.048 0.024 0.000 1.202 2 H CB 1.974 31.794 29.762 0.097 0.000 1.562 2 H HN 0.743 nan 8.280 nan 0.000 0.515 3 A N 3.623 126.551 122.820 0.181 0.000 2.260 3 A HA 0.358 4.678 4.320 -0.000 0.000 0.308 3 A C -0.687 176.956 177.584 0.097 0.000 1.254 3 A CA -0.522 51.566 52.037 0.085 0.000 0.874 3 A CB 0.131 19.159 19.000 0.046 0.000 1.153 3 A HN 0.583 nan 8.150 nan 0.000 0.527 4 L N 3.869 125.134 121.223 0.070 0.000 2.296 4 L HA 0.540 4.880 4.340 -0.000 0.000 0.286 4 L C -1.109 175.799 176.870 0.062 0.000 1.023 4 L CA -0.603 54.284 54.840 0.079 0.000 0.812 4 L CB 1.720 43.809 42.059 0.050 0.000 1.223 4 L HN 0.458 nan 8.230 nan 0.000 0.421 5 V N 4.186 124.137 119.914 0.062 0.000 2.443 5 V HA 0.222 4.342 4.120 -0.000 0.000 0.293 5 V C -0.086 176.056 176.094 0.079 0.000 1.021 5 V CA -0.665 61.673 62.300 0.064 0.000 0.848 5 V CB 1.730 33.575 31.823 0.038 0.000 0.998 5 V HN 0.750 nan 8.190 nan 0.000 0.424 6 Q N 3.862 123.719 119.800 0.095 0.000 2.297 6 Q HA 0.373 4.713 4.340 -0.000 0.000 0.267 6 Q C -0.086 175.975 176.000 0.101 0.000 1.006 6 Q CA 0.099 55.960 55.803 0.097 0.000 0.896 6 Q CB 0.867 29.651 28.738 0.077 0.000 1.186 6 Q HN 0.809 nan 8.270 nan 0.000 0.392 7 L N 3.130 124.415 121.223 0.103 0.000 2.781 7 L HA 0.356 4.696 4.340 -0.000 0.000 0.245 7 L C 0.290 177.227 176.870 0.111 0.000 1.118 7 L CA -0.024 54.876 54.840 0.099 0.000 0.918 7 L CB 0.443 42.518 42.059 0.027 0.000 1.246 7 L HN 0.543 nan 8.230 nan 0.000 0.526 8 R N -0.007 120.579 120.500 0.143 0.000 2.599 8 R HA 0.504 4.844 4.340 -0.000 0.000 0.295 8 R C 0.122 176.508 176.300 0.143 0.000 0.963 8 R CA -0.554 55.650 56.100 0.173 0.000 0.883 8 R CB 1.911 32.378 30.300 0.278 0.000 1.171 8 R HN -0.023 nan 8.270 nan 0.000 0.450 9 G N 0.640 109.498 108.800 0.097 0.000 2.699 9 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.246 9 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.246 9 G C 0.666 175.559 174.900 -0.011 0.000 1.219 9 G CA -0.266 44.857 45.100 0.037 0.000 0.866 9 G HN 0.845 nan 8.290 nan 0.000 0.572 10 E N -1.161 119.009 120.200 -0.051 0.000 2.158 10 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 10 E C 0.742 177.288 176.600 -0.090 0.000 0.982 10 E CA -0.027 56.312 56.400 -0.102 0.000 0.823 10 E CB -0.176 29.467 29.700 -0.095 0.000 0.766 10 E HN 0.137 nan 8.360 nan 0.000 0.468 11 V N 3.446 123.331 119.914 -0.048 0.000 2.539 11 V HA -0.125 3.995 4.120 -0.000 0.000 0.300 11 V C 0.258 176.326 176.094 -0.043 0.000 1.019 11 V CA 0.789 63.065 62.300 -0.040 0.000 1.160 11 V CB -0.439 31.372 31.823 -0.018 0.000 0.901 11 V HN 0.505 nan 8.190 nan 0.000 0.481 12 N N 0.888 119.549 118.700 -0.064 0.000 2.965 12 N HA -0.190 4.550 4.740 -0.000 0.000 0.232 12 N C 0.078 175.502 175.510 -0.142 0.000 0.913 12 N CA 1.607 54.608 53.050 -0.081 0.000 0.981 12 N CB -0.856 37.606 38.487 -0.042 0.000 1.077 12 N HN 0.907 nan 8.380 nan 0.000 0.589 13 M N 0.515 120.006 119.600 -0.182 0.000 2.249 13 M HA 0.318 4.798 4.480 -0.000 0.000 0.351 13 M C 0.328 176.455 176.300 -0.288 0.000 1.180 13 M CA -0.324 54.779 55.300 -0.329 0.000 1.127 13 M CB 0.816 33.034 32.600 -0.636 0.000 1.546 13 M HN -0.033 nan 8.290 nan 0.000 0.461 14 H N 2.945 121.925 119.070 -0.150 0.000 3.134 14 H HA -0.046 4.510 4.556 -0.000 0.000 0.326 14 H C 0.810 176.062 175.328 -0.128 0.000 1.017 14 H CA 0.994 56.982 56.048 -0.099 0.000 1.359 14 H CB 0.502 30.230 29.762 -0.057 0.000 1.300 14 H HN 0.855 nan 8.280 nan 0.000 0.596 15 T N 1.713 116.300 114.554 0.055 0.000 2.777 15 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 15 T C 1.465 176.151 174.700 -0.023 0.000 1.040 15 T CA 1.424 63.517 62.100 -0.011 0.000 1.141 15 T CB -0.084 68.781 68.868 -0.004 0.000 0.868 15 T HN 0.698 nan 8.240 nan 0.000 0.444 16 D N 1.125 121.523 120.400 -0.005 0.000 2.310 16 D HA -0.048 4.592 4.640 -0.000 0.000 0.212 16 D C 1.795 178.070 176.300 -0.042 0.000 0.965 16 D CA 0.586 54.568 54.000 -0.030 0.000 0.879 16 D CB -0.520 40.256 40.800 -0.041 0.000 0.921 16 D HN 0.409 nan 8.370 nan 0.000 0.510 17 I N -0.268 120.277 120.570 -0.042 0.000 2.494 17 I HA -0.117 4.053 4.170 -0.000 0.000 0.250 17 I C 2.683 178.716 176.117 -0.140 0.000 1.112 17 I CA 0.381 61.632 61.300 -0.082 0.000 1.438 17 I CB -0.257 37.672 38.000 -0.118 0.000 1.111 17 I HN -0.001 nan 8.210 nan 0.000 0.431 18 Q N 0.850 120.554 119.800 -0.160 0.000 2.167 18 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 18 Q C 1.504 177.425 176.000 -0.131 0.000 0.970 18 Q CA 1.445 57.146 55.803 -0.169 0.000 0.855 18 Q CB 0.178 28.823 28.738 -0.156 0.000 0.911 18 Q HN 0.420 nan 8.270 nan 0.000 0.438 19 D N -0.696 119.647 120.400 -0.095 0.000 2.183 19 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 19 D C 1.661 177.912 176.300 -0.082 0.000 0.969 19 D CA 1.185 55.138 54.000 -0.077 0.000 0.842 19 D CB -0.072 40.697 40.800 -0.052 0.000 0.957 19 D HN 0.211 nan 8.370 nan 0.000 0.484 20 T N 1.155 115.662 114.554 -0.079 0.000 2.737 20 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 20 T C 2.225 176.878 174.700 -0.080 0.000 1.038 20 T CA 0.427 62.487 62.100 -0.067 0.000 1.144 20 T CB -0.220 68.617 68.868 -0.052 0.000 0.866 20 T HN 0.117 nan 8.240 nan 0.000 0.434 21 L N 0.726 121.886 121.223 -0.105 0.000 2.079 21 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 21 L C 2.669 179.416 176.870 -0.204 0.000 1.081 21 L CA 1.501 56.267 54.840 -0.124 0.000 0.752 21 L CB -0.545 41.431 42.059 -0.139 0.000 0.896 21 L HN 0.368 nan 8.230 nan 0.000 0.433 22 E N -0.408 119.639 120.200 -0.254 0.000 2.204 22 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 22 E C 2.216 178.707 176.600 -0.182 0.000 0.989 22 E CA 0.948 57.111 56.400 -0.396 0.000 0.824 22 E CB -0.015 29.533 29.700 -0.254 0.000 0.756 22 E HN 0.509 nan 8.360 nan 0.000 0.477 23 M N 0.067 119.614 119.600 -0.089 0.000 2.492 23 M HA -0.028 4.451 4.480 -0.000 0.000 0.262 23 M C 1.303 177.608 176.300 0.009 0.000 1.090 23 M CA 0.810 56.095 55.300 -0.025 0.000 1.110 23 M CB 0.319 32.901 32.600 -0.030 0.000 1.407 23 M HN 0.063 nan 8.290 nan 0.000 0.470 24 L N 0.506 121.722 121.223 -0.011 0.000 2.685 24 L HA 0.151 4.491 4.340 -0.000 0.000 0.233 24 L C 0.077 176.958 176.870 0.019 0.000 1.173 24 L CA -0.228 54.636 54.840 0.040 0.000 0.961 24 L CB -0.347 41.735 42.059 0.039 0.000 1.217 24 L HN 0.402 nan 8.230 nan 0.000 0.478 25 N N 1.018 119.716 118.700 -0.002 0.000 2.741 25 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 25 N C -0.022 175.524 175.510 0.060 0.000 1.112 25 N CA 1.154 54.249 53.050 0.076 0.000 0.750 25 N CB -1.489 37.070 38.487 0.120 0.000 1.119 25 N HN 0.560 nan 8.380 nan 0.000 0.561 26 I N -2.081 118.407 120.570 -0.136 0.000 2.362 26 I HA 0.418 4.588 4.170 -0.000 0.000 0.289 26 I C 0.229 176.167 176.117 -0.299 0.000 0.994 26 I CA -0.584 60.699 61.300 -0.028 0.000 1.158 26 I CB 1.122 39.133 38.000 0.018 0.000 1.315 26 I HN -0.071 nan 8.210 nan 0.000 0.451 27 H N 4.797 123.845 119.070 -0.037 0.000 2.785 27 H HA 0.475 5.031 4.556 -0.000 0.000 0.268 27 H C -0.763 174.141 175.328 -0.707 0.000 1.153 27 H CA -0.261 55.596 56.048 -0.319 0.000 1.111 27 H CB 0.199 29.749 29.762 -0.353 0.000 1.633 27 H HN 0.586 nan 8.280 nan 0.000 0.576 28 H N -1.167 117.797 119.070 -0.176 0.000 3.017 28 H HA 0.230 4.786 4.556 -0.000 0.000 0.346 28 H C -0.608 174.575 175.328 -0.241 0.000 1.286 28 H CA -0.877 54.971 56.048 -0.333 0.000 1.120 28 H CB 1.455 30.772 29.762 -0.743 0.000 1.860 28 H HN -0.131 nan 8.280 nan 0.000 0.542 29 V N 2.244 122.153 119.914 -0.009 0.000 2.715 29 V HA -0.037 4.083 4.120 -0.000 0.000 0.299 29 V C 0.670 176.801 176.094 0.061 0.000 1.054 29 V CA 0.135 62.455 62.300 0.032 0.000 1.077 29 V CB 0.381 32.228 31.823 0.040 0.000 0.972 29 V HN 0.887 nan 8.190 nan 0.000 0.484 30 N N 0.872 119.643 118.700 0.118 0.000 2.909 30 N HA -0.180 4.560 4.740 -0.000 0.000 0.242 30 N C 0.125 175.792 175.510 0.262 0.000 0.975 30 N CA 1.038 54.184 53.050 0.160 0.000 0.921 30 N CB -1.464 37.098 38.487 0.125 0.000 1.112 30 N HN 0.897 nan 8.380 nan 0.000 0.581 31 H N -0.467 118.649 119.070 0.078 0.000 2.525 31 H HA 0.461 5.016 4.556 -0.000 0.000 0.339 31 H C 0.079 175.440 175.328 0.055 0.000 1.109 31 H CA -0.130 55.963 56.048 0.076 0.000 1.352 31 H CB 1.665 31.499 29.762 0.120 0.000 1.461 31 H HN 0.281 nan 8.280 nan 0.000 0.533 32 C N 3.073 122.428 119.300 0.092 0.000 2.634 32 C HA 0.595 5.055 4.460 -0.000 0.000 0.313 32 C C -0.041 174.963 174.990 0.023 0.000 1.198 32 C CA -0.115 58.934 59.018 0.052 0.000 1.605 32 C CB 1.507 29.264 27.740 0.028 0.000 2.196 32 C HN 0.855 nan 8.230 nan 0.000 0.486 33 T N 4.037 118.604 114.554 0.023 0.000 2.883 33 T HA 0.622 4.972 4.350 -0.000 0.000 0.301 33 T C -1.534 173.158 174.700 -0.013 0.000 1.158 33 T CA -0.456 61.645 62.100 0.003 0.000 1.007 33 T CB 1.060 69.936 68.868 0.014 0.000 1.186 33 T HN 0.706 nan 8.240 nan 0.000 0.499 34 L N 3.207 124.406 121.223 -0.042 0.000 2.296 34 L HA 0.804 5.144 4.340 -0.000 0.000 0.286 34 L C -0.346 176.442 176.870 -0.135 0.000 1.023 34 L CA -1.113 53.687 54.840 -0.066 0.000 0.812 34 L CB 1.610 43.626 42.059 -0.073 0.000 1.223 34 L HN 0.388 nan 8.230 nan 0.000 0.421 35 V N 5.094 124.910 119.914 -0.164 0.000 2.531 35 V HA 0.583 4.703 4.120 -0.000 0.000 0.301 35 V C -2.432 173.429 176.094 -0.388 0.000 1.034 35 V CA -2.129 59.950 62.300 -0.369 0.000 0.865 35 V CB 2.495 34.117 31.823 -0.335 0.000 0.995 35 V HN 0.487 nan 8.190 nan 0.000 0.424 36 P HA 0.140 nan 4.420 nan 0.000 0.268 36 P C -0.787 176.378 177.300 -0.225 0.000 1.208 36 P CA 0.227 63.128 63.100 -0.332 0.000 0.777 36 P CB 0.324 31.854 31.700 -0.283 0.000 0.875 37 E N 1.159 121.275 120.200 -0.140 0.000 1.998 37 E HA 0.204 4.554 4.350 -0.000 0.000 0.257 37 E C -0.403 176.208 176.600 0.017 0.000 1.038 37 E CA -0.121 56.239 56.400 -0.068 0.000 0.869 37 E CB 0.131 29.739 29.700 -0.152 0.000 1.135 37 E HN 0.401 nan 8.360 nan 0.000 0.430 38 T N 0.612 115.232 114.554 0.109 0.000 2.926 38 T HA 0.121 4.471 4.350 -0.000 0.000 0.289 38 T C 0.668 175.424 174.700 0.094 0.000 1.054 38 T CA -0.841 61.330 62.100 0.118 0.000 1.015 38 T CB 1.576 70.562 68.868 0.196 0.000 1.167 38 T HN 0.173 nan 8.240 nan 0.000 0.526 39 D N 0.970 121.400 120.400 0.050 0.000 2.097 39 D HA -0.086 4.554 4.640 -0.000 0.000 0.195 39 D C 2.263 178.566 176.300 0.005 0.000 0.989 39 D CA 1.481 55.496 54.000 0.024 0.000 0.827 39 D CB -0.442 40.363 40.800 0.008 0.000 0.966 39 D HN 0.578 nan 8.370 nan 0.000 0.456 40 A N 0.323 123.126 122.820 -0.029 0.000 1.865 40 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 40 A C 2.191 179.695 177.584 -0.133 0.000 1.191 40 A CA 1.402 53.370 52.037 -0.115 0.000 0.623 40 A CB -1.297 17.580 19.000 -0.205 0.000 0.826 40 A HN 0.297 nan 8.150 nan 0.000 0.444 41 Y N -0.892 119.392 120.300 -0.027 0.000 2.293 41 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 41 Y C 2.664 178.533 175.900 -0.051 0.000 1.137 41 Y CA 1.651 59.729 58.100 -0.036 0.000 1.202 41 Y CB -0.150 38.292 38.460 -0.030 0.000 0.990 41 Y HN 0.276 nan 8.280 nan 0.000 0.537 42 R N 0.077 120.643 120.500 0.111 0.000 2.073 42 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 42 R C 2.533 178.828 176.300 -0.009 0.000 1.134 42 R CA 1.512 57.636 56.100 0.041 0.000 0.952 42 R CB -0.812 29.516 30.300 0.047 0.000 0.850 42 R HN 0.421 nan 8.270 nan 0.000 0.433 43 G N 0.473 109.267 108.800 -0.010 0.000 2.440 43 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 43 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 43 G C 1.424 176.303 174.900 -0.034 0.000 1.154 43 G CA 0.985 46.070 45.100 -0.025 0.000 0.767 43 G HN 0.250 nan 8.290 nan 0.000 0.552 44 M N 0.550 120.129 119.600 -0.034 0.000 2.086 44 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 44 M C 2.854 179.127 176.300 -0.045 0.000 1.067 44 M CA 1.665 56.946 55.300 -0.032 0.000 1.116 44 M CB -0.517 32.071 32.600 -0.019 0.000 1.348 44 M HN 0.234 nan 8.290 nan 0.000 0.407 45 V N -1.483 118.381 119.914 -0.083 0.000 2.626 45 V HA -0.076 4.044 4.120 -0.000 0.000 0.252 45 V C 2.284 178.256 176.094 -0.204 0.000 1.067 45 V CA 1.668 63.843 62.300 -0.208 0.000 1.081 45 V CB -1.470 30.091 31.823 -0.435 0.000 0.686 45 V HN 0.361 nan 8.190 nan 0.000 0.468 46 A N 0.427 123.171 122.820 -0.126 0.000 1.930 46 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 46 A C 2.399 179.985 177.584 0.002 0.000 1.175 46 A CA 1.944 53.948 52.037 -0.054 0.000 0.627 46 A CB -0.558 18.427 19.000 -0.025 0.000 0.815 46 A HN 0.628 nan 8.150 nan 0.000 0.443 47 K N -0.509 119.892 120.400 0.002 0.000 2.217 47 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 47 K C 1.195 177.849 176.600 0.090 0.000 1.051 47 K CA 1.116 57.425 56.287 0.035 0.000 0.952 47 K CB -0.006 32.499 32.500 0.007 0.000 0.736 47 K HN 0.235 nan 8.250 nan 0.000 0.453 48 V N 1.980 121.938 119.914 0.072 0.000 3.506 48 V HA -0.116 4.004 4.120 -0.000 0.000 0.263 48 V C 1.846 178.065 176.094 0.209 0.000 1.203 48 V CA 0.536 62.924 62.300 0.148 0.000 1.133 48 V CB -0.300 31.562 31.823 0.065 0.000 0.802 48 V HN 0.477 nan 8.190 nan 0.000 0.459 49 N N 1.648 120.425 118.700 0.128 0.000 2.202 49 N HA -0.277 4.462 4.740 -0.000 0.000 0.197 49 N C 1.099 176.686 175.510 0.128 0.000 0.995 49 N CA 2.228 55.377 53.050 0.165 0.000 0.894 49 N CB -0.024 38.547 38.487 0.141 0.000 1.010 49 N HN 0.539 nan 8.380 nan 0.000 0.453 50 D N -1.431 118.991 120.400 0.036 0.000 2.339 50 D HA 0.006 4.646 4.640 -0.000 0.000 0.217 50 D C 0.172 176.156 176.300 -0.526 0.000 1.050 50 D CA 0.244 54.082 54.000 -0.270 0.000 0.856 50 D CB -0.057 40.462 40.800 -0.467 0.000 0.922 50 D HN 0.362 nan 8.370 nan 0.000 0.518 51 F N 0.329 120.299 119.950 0.034 0.000 2.735 51 F HA 0.261 4.788 4.527 -0.000 0.000 0.308 51 F C 0.317 176.133 175.800 0.027 0.000 1.112 51 F CA -0.389 57.621 58.000 0.017 0.000 1.235 51 F CB 0.889 39.894 39.000 0.007 0.000 1.027 51 F HN -0.303 nan 8.300 nan 0.000 0.528 52 V N -0.260 119.759 119.914 0.174 0.000 3.165 52 V HA 0.894 5.014 4.120 -0.000 0.000 0.309 52 V C -1.363 174.804 176.094 0.121 0.000 1.267 52 V CA -1.041 61.350 62.300 0.153 0.000 1.067 52 V CB 2.281 34.211 31.823 0.178 0.000 1.082 52 V HN -0.030 nan 8.190 nan 0.000 0.451 53 A N 2.194 125.054 122.820 0.067 0.000 2.359 53 A HA 0.958 5.278 4.320 -0.000 0.000 0.303 53 A C -1.218 176.318 177.584 -0.080 0.000 1.066 53 A CA -0.355 51.596 52.037 -0.144 0.000 0.730 53 A CB 1.122 19.953 19.000 -0.282 0.000 1.211 53 A HN 1.519 nan 8.150 nan 0.000 0.439 54 F N 0.224 120.005 119.950 -0.283 0.000 2.662 54 F HA 0.951 5.478 4.527 -0.000 0.000 0.312 54 F C 0.011 175.673 175.800 -0.230 0.000 1.113 54 F CA -0.374 57.497 58.000 -0.215 0.000 0.951 54 F CB 1.243 40.146 39.000 -0.162 0.000 1.344 54 F HN 1.420 nan 8.300 nan 0.000 0.462 55 G N 0.521 109.312 108.800 -0.014 0.000 2.328 55 G HA2 0.320 4.280 3.960 -0.000 0.000 0.299 55 G HA3 0.320 4.280 3.960 -0.000 0.000 0.299 55 G C -2.348 172.719 174.900 0.279 0.000 1.435 55 G CA -0.968 44.116 45.100 -0.027 0.000 0.865 55 G HN 1.064 nan 8.290 nan 0.000 0.601 56 E N 1.466 121.896 120.200 0.382 0.000 2.180 56 E HA 0.459 4.809 4.350 -0.000 0.000 0.283 56 E C -1.949 174.715 176.600 0.106 0.000 1.061 56 E CA -1.726 54.818 56.400 0.239 0.000 0.861 56 E CB 1.225 31.018 29.700 0.155 0.000 1.056 56 E HN 0.259 nan 8.360 nan 0.000 0.407 57 P HA 0.042 nan 4.420 nan 0.000 0.278 57 P C -0.693 176.624 177.300 0.029 0.000 1.258 57 P CA -0.521 62.603 63.100 0.039 0.000 0.811 57 P CB 1.254 32.969 31.700 0.025 0.000 1.063 58 S N 0.022 115.739 115.700 0.028 0.000 2.617 58 S HA 0.079 4.549 4.470 -0.000 0.000 0.269 58 S C 1.428 176.045 174.600 0.028 0.000 1.292 58 S CA -0.200 58.018 58.200 0.029 0.000 1.010 58 S CB 0.954 64.171 63.200 0.029 0.000 0.944 58 S HN 0.454 nan 8.310 nan 0.000 0.536 59 Q N 1.198 121.023 119.800 0.041 0.000 2.062 59 Q HA -0.237 4.103 4.340 -0.000 0.000 0.209 59 Q C 1.786 177.808 176.000 0.036 0.000 0.996 59 Q CA 2.608 58.442 55.803 0.052 0.000 0.859 59 Q CB -0.555 28.232 28.738 0.083 0.000 0.920 59 Q HN 0.892 nan 8.270 nan 0.000 0.415 60 E N -0.804 119.415 120.200 0.031 0.000 2.033 60 E HA -0.204 4.145 4.350 -0.000 0.000 0.199 60 E C 2.108 178.717 176.600 0.016 0.000 1.011 60 E CA 1.802 58.216 56.400 0.023 0.000 0.815 60 E CB -0.420 29.291 29.700 0.020 0.000 0.755 60 E HN 0.438 nan 8.360 nan 0.000 0.451 61 T N 2.142 116.705 114.554 0.016 0.000 2.665 61 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 61 T C 1.907 176.610 174.700 0.005 0.000 1.035 61 T CA 1.197 63.304 62.100 0.011 0.000 1.151 61 T CB -0.376 68.501 68.868 0.014 0.000 0.862 61 T HN 0.023 nan 8.240 nan 0.000 0.438 62 L N 1.309 122.535 121.223 0.005 0.000 2.042 62 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 62 L C 2.306 179.171 176.870 -0.008 0.000 1.076 62 L CA 1.807 56.643 54.840 -0.005 0.000 0.749 62 L CB -0.740 41.312 42.059 -0.011 0.000 0.893 62 L HN 0.283 nan 8.230 nan 0.000 0.432 63 E N -1.275 118.926 120.200 0.002 0.000 2.051 63 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 63 E C 1.941 178.540 176.600 -0.002 0.000 0.991 63 E CA 1.910 58.312 56.400 0.003 0.000 0.799 63 E CB -0.194 29.515 29.700 0.015 0.000 0.748 63 E HN 0.561 nan 8.360 nan 0.000 0.449 64 T N 0.636 115.189 114.554 -0.001 0.000 2.684 64 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 64 T C 2.047 176.738 174.700 -0.014 0.000 1.036 64 T CA 1.309 63.406 62.100 -0.006 0.000 1.148 64 T CB -0.286 68.580 68.868 -0.004 0.000 0.863 64 T HN -0.016 nan 8.240 nan 0.000 0.436 65 V N 1.223 121.128 119.914 -0.015 0.000 2.427 65 V HA -0.069 4.051 4.120 -0.000 0.000 0.248 65 V C 2.485 178.558 176.094 -0.036 0.000 1.051 65 V CA 1.246 63.533 62.300 -0.022 0.000 1.048 65 V CB -0.641 31.172 31.823 -0.016 0.000 0.666 65 V HN 0.419 nan 8.190 nan 0.000 0.456 66 L N -0.060 121.142 121.223 -0.035 0.000 2.017 66 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 66 L C 2.758 179.593 176.870 -0.058 0.000 1.073 66 L CA 1.760 56.571 54.840 -0.050 0.000 0.745 66 L CB -0.781 41.255 42.059 -0.039 0.000 0.894 66 L HN 0.376 nan 8.230 nan 0.000 0.432 67 A N -1.042 121.756 122.820 -0.037 0.000 1.883 67 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 67 A C 2.417 179.971 177.584 -0.049 0.000 1.186 67 A CA 2.577 54.594 52.037 -0.034 0.000 0.624 67 A CB -0.993 17.999 19.000 -0.012 0.000 0.822 67 A HN 0.400 nan 8.150 nan 0.000 0.444 68 T N -1.742 112.786 114.554 -0.044 0.000 2.812 68 T HA -0.047 4.303 4.350 -0.000 0.000 0.264 68 T C 1.473 176.138 174.700 -0.059 0.000 1.042 68 T CA 1.235 63.307 62.100 -0.046 0.000 1.140 68 T CB -0.135 68.710 68.868 -0.038 0.000 0.870 68 T HN 0.356 nan 8.240 nan 0.000 0.445 69 R N 0.483 120.943 120.500 -0.066 0.000 2.596 69 R HA 0.508 4.848 4.340 -0.000 0.000 0.369 69 R C 0.127 176.360 176.300 -0.112 0.000 1.042 69 R CA -0.150 55.903 56.100 -0.079 0.000 1.120 69 R CB 0.121 30.385 30.300 -0.059 0.000 1.353 69 R HN 0.341 nan 8.270 nan 0.000 0.564 70 A N 1.190 123.929 122.820 -0.134 0.000 2.302 70 A HA 0.516 4.836 4.320 -0.000 0.000 0.285 70 A C -0.200 177.238 177.584 -0.244 0.000 1.105 70 A CA -0.087 51.845 52.037 -0.176 0.000 0.816 70 A CB 0.875 19.765 19.000 -0.184 0.000 1.067 70 A HN 0.168 nan 8.150 nan 0.000 0.489 71 E N 0.823 120.868 120.200 -0.259 0.000 2.408 71 E HA 0.420 4.770 4.350 -0.000 0.000 0.275 71 E C -2.817 173.590 176.600 -0.322 0.000 0.935 71 E CA -1.908 54.317 56.400 -0.290 0.000 0.775 71 E CB 2.137 31.729 29.700 -0.180 0.000 1.277 71 E HN 0.397 nan 8.360 nan 0.000 0.455 72 P HA 0.035 nan 4.420 nan 0.000 0.274 72 P C 0.507 177.767 177.300 -0.067 0.000 1.246 72 P CA -0.434 62.553 63.100 -0.189 0.000 0.795 72 P CB 0.600 32.261 31.700 -0.066 0.000 1.006 73 L N 0.045 121.274 121.223 0.010 0.000 2.187 73 L HA -0.097 4.243 4.340 -0.000 0.000 0.213 73 L C 0.519 177.392 176.870 0.006 0.000 1.100 73 L CA 2.010 56.859 54.840 0.015 0.000 0.765 73 L CB -0.796 41.288 42.059 0.042 0.000 0.904 73 L HN 0.446 nan 8.230 nan 0.000 0.437 74 E N -2.061 118.144 120.200 0.010 0.000 2.304 74 E HA 0.527 4.877 4.350 -0.000 0.000 0.277 74 E C -0.298 176.307 176.600 0.007 0.000 0.898 74 E CA -0.037 56.368 56.400 0.008 0.000 0.764 74 E CB 1.611 31.323 29.700 0.020 0.000 1.216 74 E HN 0.073 nan 8.360 nan 0.000 0.419 75 G N 2.367 111.164 108.800 -0.005 0.000 2.541 75 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 75 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 75 G C -0.163 174.721 174.900 -0.027 0.000 1.286 75 G CA -0.526 44.572 45.100 -0.002 0.000 0.894 75 G HN 0.565 nan 8.290 nan 0.000 0.575 76 D N 0.338 120.729 120.400 -0.016 0.000 2.162 76 D HA 0.230 4.870 4.640 -0.000 0.000 0.203 76 D C 2.082 178.351 176.300 -0.053 0.000 0.967 76 D CA 1.435 55.416 54.000 -0.032 0.000 0.840 76 D CB -0.317 40.477 40.800 -0.011 0.000 0.972 76 D HN 1.293 nan 8.370 nan 0.000 0.482 77 A N 1.783 124.592 122.820 -0.020 0.000 2.573 77 A HA -0.172 4.148 4.320 -0.000 0.000 0.264 77 A C -0.212 177.273 177.584 -0.166 0.000 0.934 77 A CA 0.532 52.560 52.037 -0.015 0.000 0.956 77 A CB -0.064 19.000 19.000 0.108 0.000 0.798 77 A HN 0.011 nan 8.150 nan 0.000 0.439 78 D N 1.254 121.595 120.400 -0.098 0.000 2.350 78 D HA 0.373 5.013 4.640 -0.000 0.000 0.249 78 D C -0.012 176.128 176.300 -0.266 0.000 1.119 78 D CA -0.013 53.900 54.000 -0.144 0.000 0.886 78 D CB 1.144 41.919 40.800 -0.041 0.000 1.195 78 D HN 0.212 nan 8.370 nan 0.000 0.437 79 V N 3.687 123.391 119.914 -0.350 0.000 2.284 79 V HA 0.161 4.281 4.120 -0.000 0.000 0.260 79 V C -0.090 175.970 176.094 -0.056 0.000 1.084 79 V CA -0.485 61.581 62.300 -0.389 0.000 0.894 79 V CB 0.017 31.529 31.823 -0.517 0.000 1.119 79 V HN 0.499 nan 8.190 nan 0.000 0.484 80 D N 1.463 121.928 120.400 0.109 0.000 2.506 80 D HA 0.296 4.936 4.640 -0.000 0.000 0.254 80 D C 0.780 177.191 176.300 0.185 0.000 1.089 80 D CA -0.848 53.222 54.000 0.116 0.000 1.050 80 D CB 0.754 41.616 40.800 0.103 0.000 1.221 80 D HN 0.076 nan 8.370 nan 0.000 0.589 81 D N -0.307 120.172 120.400 0.132 0.000 2.126 81 D HA -0.240 4.400 4.640 -0.000 0.000 0.190 81 D C 1.510 177.902 176.300 0.154 0.000 1.001 81 D CA 1.590 55.669 54.000 0.132 0.000 0.841 81 D CB -0.019 40.833 40.800 0.087 0.000 0.949 81 D HN 0.744 nan 8.370 nan 0.000 0.446 82 E N -0.283 120.001 120.200 0.139 0.000 2.085 82 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 82 E C 2.158 178.851 176.600 0.155 0.000 0.994 82 E CA 1.134 57.602 56.400 0.114 0.000 0.801 82 E CB -0.293 29.463 29.700 0.093 0.000 0.743 82 E HN 0.368 nan 8.360 nan 0.000 0.453 83 W N 0.640 121.992 121.300 0.087 0.000 2.333 83 W HA -0.261 4.399 4.660 -0.000 0.000 0.316 83 W C 2.131 178.760 176.519 0.183 0.000 1.215 83 W CA 2.042 59.490 57.345 0.172 0.000 1.278 83 W CB -0.454 29.092 29.460 0.144 0.000 1.154 83 W HN -0.052 nan 8.180 nan 0.000 0.486 84 V N 1.326 121.579 119.914 0.565 0.000 2.252 84 V HA -0.384 3.736 4.120 -0.000 0.000 0.249 84 V C 2.435 178.642 176.094 0.189 0.000 1.056 84 V CA 2.448 65.012 62.300 0.441 0.000 1.022 84 V CB -1.954 30.066 31.823 0.328 0.000 0.641 84 V HN 0.384 nan 8.190 nan 0.000 0.445 85 A N -0.283 122.606 122.820 0.115 0.000 1.877 85 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 85 A C 2.080 179.614 177.584 -0.084 0.000 1.186 85 A CA 1.768 53.823 52.037 0.029 0.000 0.620 85 A CB -0.506 18.509 19.000 0.025 0.000 0.822 85 A HN 0.650 nan 8.150 nan 0.000 0.443 86 E N -1.388 118.702 120.200 -0.184 0.000 2.511 86 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 86 E C 0.681 176.882 176.600 -0.664 0.000 1.066 86 E CA 0.482 56.654 56.400 -0.381 0.000 0.871 86 E CB -0.025 29.418 29.700 -0.429 0.000 0.863 86 E HN 0.718 nan 8.360 nan 0.000 0.520 87 H N -1.359 117.459 119.070 -0.420 0.000 3.583 87 H HA 0.200 4.756 4.556 -0.000 0.000 0.251 87 H C 0.488 175.665 175.328 -0.252 0.000 1.060 87 H CA 0.400 56.127 56.048 -0.535 0.000 1.159 87 H CB 1.204 30.146 29.762 -1.366 0.000 1.496 87 H HN -0.040 nan 8.280 nan 0.000 0.540 88 T N 0.260 114.821 114.554 0.011 0.000 2.841 88 T HA 0.143 4.493 4.350 -0.000 0.000 0.276 88 T C 0.715 175.444 174.700 0.048 0.000 1.003 88 T CA -0.621 61.556 62.100 0.130 0.000 0.995 88 T CB 1.722 70.787 68.868 0.327 0.000 1.260 88 T HN -0.006 nan 8.240 nan 0.000 0.581 89 D N -0.550 119.849 120.400 -0.002 0.000 2.277 89 D HA 0.054 4.694 4.640 -0.000 0.000 0.208 89 D C 0.197 176.230 176.300 -0.446 0.000 0.962 89 D CA 1.042 54.866 54.000 -0.293 0.000 0.865 89 D CB 0.031 40.537 40.800 -0.490 0.000 0.939 89 D HN 0.420 nan 8.370 nan 0.000 0.510 90 Y N 1.178 121.510 120.300 0.054 0.000 2.340 90 Y HA 0.169 4.719 4.550 -0.000 0.000 0.327 90 Y C 1.530 177.458 175.900 0.046 0.000 1.321 90 Y CA -0.618 57.517 58.100 0.059 0.000 1.433 90 Y CB 0.626 39.137 38.460 0.085 0.000 1.373 90 Y HN -0.264 nan 8.280 nan 0.000 0.538 91 D N -0.602 119.904 120.400 0.177 0.000 2.389 91 D HA 0.047 4.687 4.640 -0.000 0.000 0.206 91 D C -0.389 175.982 176.300 0.118 0.000 1.055 91 D CA 0.690 54.752 54.000 0.102 0.000 0.856 91 D CB 0.281 41.117 40.800 0.061 0.000 0.957 91 D HN 0.660 nan 8.370 nan 0.000 0.509 92 D N -0.907 119.587 120.400 0.157 0.000 2.692 92 D HA 0.081 4.721 4.640 -0.000 0.000 0.290 92 D C 0.985 177.365 176.300 0.133 0.000 1.281 92 D CA -0.670 53.409 54.000 0.131 0.000 0.804 92 D CB 0.708 41.562 40.800 0.090 0.000 1.331 92 D HN -0.208 nan 8.370 nan 0.000 0.432 93 I N 0.362 120.994 120.570 0.104 0.000 2.151 93 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 93 I C 2.302 178.449 176.117 0.050 0.000 1.080 93 I CA 1.662 63.005 61.300 0.072 0.000 1.339 93 I CB -0.400 37.631 38.000 0.053 0.000 1.039 93 I HN 0.333 nan 8.210 nan 0.000 0.409 94 S N 0.710 116.445 115.700 0.058 0.000 2.387 94 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 94 S C 2.075 176.726 174.600 0.085 0.000 1.035 94 S CA 1.502 59.738 58.200 0.060 0.000 1.014 94 S CB -0.767 62.463 63.200 0.050 0.000 0.836 94 S HN 0.690 nan 8.310 nan 0.000 0.466 95 G N 1.231 110.095 108.800 0.107 0.000 2.408 95 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 95 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 95 G C 1.365 176.243 174.900 -0.036 0.000 1.150 95 G CA 0.784 45.991 45.100 0.179 0.000 0.776 95 G HN 0.419 nan 8.290 nan 0.000 0.542 96 L N 1.411 122.522 121.223 -0.187 0.000 2.005 96 L HA 0.252 4.592 4.340 -0.000 0.000 0.207 96 L C 3.069 179.748 176.870 -0.318 0.000 1.072 96 L CA 2.077 56.598 54.840 -0.531 0.000 0.744 96 L CB -1.015 40.920 42.059 -0.206 0.000 0.895 96 L HN 0.228 nan 8.230 nan 0.000 0.433 97 A N -0.504 122.246 122.820 -0.117 0.000 1.869 97 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 97 A C 2.335 179.888 177.584 -0.052 0.000 1.203 97 A CA 2.277 54.276 52.037 -0.063 0.000 0.638 97 A CB -1.495 17.506 19.000 0.001 0.000 0.831 97 A HN 0.567 nan 8.150 nan 0.000 0.450 98 F N 1.014 120.905 119.950 -0.099 0.000 2.120 98 F HA -0.176 4.351 4.527 -0.000 0.000 0.300 98 F C 2.506 178.259 175.800 -0.078 0.000 1.095 98 F CA 1.421 59.385 58.000 -0.061 0.000 1.249 98 F CB -0.512 38.478 39.000 -0.017 0.000 0.995 98 F HN 0.255 nan 8.300 nan 0.000 0.480 99 A N 0.455 123.163 122.820 -0.186 0.000 1.933 99 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 99 A C 2.321 179.746 177.584 -0.265 0.000 1.175 99 A CA 1.742 53.636 52.037 -0.239 0.000 0.628 99 A CB -1.087 17.719 19.000 -0.323 0.000 0.814 99 A HN 0.507 nan 8.150 nan 0.000 0.444 100 L N -0.821 120.252 121.223 -0.250 0.000 2.005 100 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 100 L C 2.618 179.364 176.870 -0.206 0.000 1.072 100 L CA 1.219 55.946 54.840 -0.189 0.000 0.744 100 L CB -0.645 41.323 42.059 -0.151 0.000 0.895 100 L HN 0.360 nan 8.230 nan 0.000 0.433 101 L N -0.121 120.963 121.223 -0.231 0.000 2.043 101 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 101 L C 2.531 179.227 176.870 -0.290 0.000 1.075 101 L CA 1.760 56.462 54.840 -0.231 0.000 0.752 101 L CB -0.540 41.396 42.059 -0.205 0.000 0.891 101 L HN 0.407 nan 8.230 nan 0.000 0.432 102 S N -1.111 114.320 115.700 -0.448 0.000 2.720 102 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 102 S C 0.482 174.943 174.600 -0.232 0.000 0.958 102 S CA -0.126 57.835 58.200 -0.399 0.000 0.943 102 S CB -0.463 62.348 63.200 -0.648 0.000 0.779 102 S HN 0.501 nan 8.310 nan 0.000 0.526 103 E N 0.063 120.143 120.200 -0.200 0.000 2.269 103 E HA -0.252 4.098 4.350 -0.000 0.000 0.223 103 E C 0.377 176.927 176.600 -0.084 0.000 1.244 103 E CA 0.675 56.995 56.400 -0.133 0.000 0.713 103 E CB -1.279 28.351 29.700 -0.117 0.000 1.178 103 E HN 0.559 nan 8.360 nan 0.000 0.370 104 E N -0.164 119.990 120.200 -0.076 0.000 2.364 104 E HA 0.095 4.445 4.350 -0.000 0.000 0.196 104 E C 0.573 177.196 176.600 0.039 0.000 0.990 104 E CA 1.187 57.585 56.400 -0.003 0.000 0.886 104 E CB 0.783 30.505 29.700 0.036 0.000 0.866 104 E HN 0.281 nan 8.360 nan 0.000 0.493 105 T N -1.956 112.609 114.554 0.018 0.000 2.645 105 T HA 0.581 4.931 4.350 -0.000 0.000 0.300 105 T C -1.435 173.264 174.700 -0.001 0.000 1.210 105 T CA -0.071 62.057 62.100 0.048 0.000 1.034 105 T CB 0.980 69.927 68.868 0.131 0.000 1.537 105 T HN 0.085 nan 8.240 nan 0.000 0.492 106 T N -0.149 114.416 114.554 0.020 0.000 2.868 106 T HA 0.515 4.865 4.350 -0.000 0.000 0.306 106 T C 1.304 176.015 174.700 0.018 0.000 1.224 106 T CA -0.840 61.259 62.100 -0.003 0.000 1.012 106 T CB 0.914 69.784 68.868 0.004 0.000 1.221 106 T HN 0.447 nan 8.240 nan 0.000 0.499 107 L N 0.246 121.469 121.223 0.000 0.000 2.081 107 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 107 L C 3.117 180.014 176.870 0.044 0.000 1.080 107 L CA 1.463 56.310 54.840 0.013 0.000 0.754 107 L CB -0.516 41.535 42.059 -0.013 0.000 0.893 107 L HN 0.676 nan 8.230 nan 0.000 0.433 108 R N -0.117 120.408 120.500 0.043 0.000 2.062 108 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 108 R C 2.138 178.482 176.300 0.073 0.000 1.136 108 R CA 1.273 57.406 56.100 0.055 0.000 0.948 108 R CB -0.365 29.965 30.300 0.050 0.000 0.845 108 R HN 0.419 nan 8.270 nan 0.000 0.430 109 E N 0.621 120.865 120.200 0.072 0.000 2.233 109 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 109 E C 0.996 177.664 176.600 0.112 0.000 1.004 109 E CA 0.954 57.405 56.400 0.084 0.000 0.819 109 E CB 0.077 29.828 29.700 0.084 0.000 0.738 109 E HN 0.293 nan 8.360 nan 0.000 0.478 110 Q N -0.690 119.192 119.800 0.136 0.000 2.211 110 Q HA 0.162 4.502 4.340 -0.000 0.000 0.231 110 Q C 0.700 176.835 176.000 0.225 0.000 0.865 110 Q CA 0.338 56.256 55.803 0.191 0.000 0.997 110 Q CB 0.858 29.737 28.738 0.235 0.000 1.101 110 Q HN 0.356 nan 8.270 nan 0.000 0.468 111 G N 1.032 109.933 108.800 0.167 0.000 2.225 111 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.267 111 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.267 111 G C -0.082 174.934 174.900 0.193 0.000 1.024 111 G CA 0.284 45.490 45.100 0.176 0.000 0.784 111 G HN 0.340 nan 8.290 nan 0.000 0.507 112 L N 0.239 121.535 121.223 0.122 0.000 2.334 112 L HA 0.618 4.958 4.340 -0.000 0.000 0.273 112 L C 1.081 177.948 176.870 -0.005 0.000 1.013 112 L CA -0.774 54.076 54.840 0.016 0.000 0.816 112 L CB 1.924 43.970 42.059 -0.022 0.000 1.278 112 L HN 0.219 nan 8.230 nan 0.000 0.431 113 S N 2.432 118.106 115.700 -0.043 0.000 2.549 113 S HA 0.129 4.599 4.470 -0.000 0.000 0.286 113 S C -1.651 172.935 174.600 -0.024 0.000 1.314 113 S CA -0.878 57.305 58.200 -0.028 0.000 1.062 113 S CB 0.698 63.868 63.200 -0.050 0.000 0.865 113 S HN 0.415 nan 8.310 nan 0.000 0.498 114 P HA 0.098 nan 4.420 nan 0.000 0.239 114 P C -0.323 176.977 177.300 0.001 0.000 1.184 114 P CA 0.593 63.698 63.100 0.009 0.000 0.760 114 P CB -0.100 31.623 31.700 0.038 0.000 0.884 115 T N 0.605 115.148 114.554 -0.017 0.000 2.812 115 T HA 0.460 4.809 4.350 -0.000 0.000 0.282 115 T C -0.256 174.373 174.700 -0.119 0.000 0.990 115 T CA -0.530 61.543 62.100 -0.045 0.000 0.960 115 T CB 1.247 70.108 68.868 -0.012 0.000 0.948 115 T HN -0.150 nan 8.240 nan 0.000 0.438 116 L N 3.754 124.908 121.223 -0.115 0.000 2.272 116 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 116 L C 0.748 177.506 176.870 -0.187 0.000 1.045 116 L CA -0.665 54.099 54.840 -0.126 0.000 0.842 116 L CB 0.350 42.366 42.059 -0.072 0.000 1.224 116 L HN 0.426 nan 8.230 nan 0.000 0.430 117 R N 4.404 124.728 120.500 -0.293 0.000 2.605 117 R HA 0.261 4.601 4.340 -0.000 0.000 0.271 117 R C -0.116 176.133 176.300 -0.086 0.000 1.418 117 R CA -0.190 55.681 56.100 -0.381 0.000 1.102 117 R CB -0.154 29.903 30.300 -0.404 0.000 1.131 117 R HN 0.557 nan 8.270 nan 0.000 0.554 118 L N 0.865 122.090 121.223 0.003 0.000 2.456 118 L HA 0.148 4.488 4.340 -0.000 0.000 0.246 118 L C 0.802 177.744 176.870 0.120 0.000 1.238 118 L CA -0.228 54.651 54.840 0.065 0.000 0.826 118 L CB -0.021 42.082 42.059 0.074 0.000 1.150 118 L HN 0.497 nan 8.230 nan 0.000 0.514 119 H N -0.487 118.596 119.070 0.022 0.000 2.567 119 H HA 0.379 4.935 4.556 -0.000 0.000 0.345 119 H C -2.467 172.876 175.328 0.025 0.000 1.169 119 H CA -1.853 54.207 56.048 0.019 0.000 1.227 119 H CB 1.940 31.705 29.762 0.004 0.000 1.607 119 H HN 0.230 nan 8.280 nan 0.000 0.534 120 P HA 0.021 nan 4.420 nan 0.000 0.268 120 P C -2.611 174.756 177.300 0.112 0.000 1.208 120 P CA -0.857 62.197 63.100 -0.077 0.000 0.777 120 P CB 0.089 31.664 31.700 -0.209 0.000 0.875 121 P HA 0.026 nan 4.420 nan 0.000 0.271 121 P C -0.435 176.904 177.300 0.065 0.000 1.233 121 P CA 0.215 63.361 63.100 0.078 0.000 0.764 121 P CB 0.474 32.212 31.700 0.063 0.000 0.825 122 R N 2.745 123.296 120.500 0.085 0.000 2.449 122 R HA 0.302 4.642 4.340 -0.000 0.000 0.296 122 R C 1.371 177.689 176.300 0.030 0.000 1.047 122 R CA 0.378 56.513 56.100 0.058 0.000 1.018 122 R CB -0.685 29.634 30.300 0.031 0.000 0.962 122 R HN 0.829 nan 8.270 nan 0.000 0.428 123 G N 1.187 109.997 108.800 0.017 0.000 2.195 123 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.246 123 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.246 123 G C 0.538 175.436 174.900 -0.003 0.000 0.984 123 G CA 0.087 45.193 45.100 0.009 0.000 0.633 123 G HN 1.262 nan 8.290 nan 0.000 0.525 124 G N -0.407 108.378 108.800 -0.025 0.000 2.755 124 G HA2 0.279 4.239 3.960 -0.000 0.000 0.686 124 G HA3 0.279 4.239 3.960 -0.000 0.000 0.686 124 G C -0.104 174.782 174.900 -0.023 0.000 1.427 124 G CA 0.477 45.523 45.100 -0.091 0.000 0.873 124 G HN 2.100 nan 8.290 nan 0.000 0.580 125 H N -0.870 118.221 119.070 0.035 0.000 2.580 125 H HA 0.602 5.158 4.556 -0.000 0.000 0.324 125 H C 0.059 175.408 175.328 0.035 0.000 1.436 125 H CA -0.214 55.859 56.048 0.041 0.000 1.464 125 H CB 1.368 31.160 29.762 0.051 0.000 1.752 125 H HN 0.335 nan 8.280 nan 0.000 0.726 126 D N -0.177 120.376 120.400 0.255 0.000 2.352 126 D HA 0.172 4.812 4.640 -0.000 0.000 0.232 126 D C 0.721 177.094 176.300 0.122 0.000 1.055 126 D CA 1.156 55.237 54.000 0.135 0.000 0.891 126 D CB -0.116 40.710 40.800 0.044 0.000 0.897 126 D HN 0.811 nan 8.370 nan 0.000 0.529 127 G N 0.146 109.060 108.800 0.189 0.000 2.674 127 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.686 127 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.686 127 G C 0.108 174.929 174.900 -0.133 0.000 1.195 127 G CA -0.392 44.761 45.100 0.089 0.000 0.776 127 G HN 0.271 nan 8.290 nan 0.000 0.654 128 V N -2.026 117.830 119.914 -0.096 0.000 2.982 128 V HA 0.570 4.690 4.120 -0.000 0.000 0.368 128 V C 1.023 177.022 176.094 -0.159 0.000 1.350 128 V CA 0.505 62.714 62.300 -0.151 0.000 1.251 128 V CB 0.070 31.836 31.823 -0.095 0.000 1.284 128 V HN 0.679 nan 8.190 nan 0.000 0.533 129 K N -0.361 119.913 120.400 -0.210 0.000 2.438 129 K HA 0.380 4.700 4.320 -0.000 0.000 0.206 129 K C -0.287 175.894 176.600 -0.698 0.000 1.081 129 K CA -0.184 55.859 56.287 -0.406 0.000 1.053 129 K CB 0.622 32.868 32.500 -0.423 0.000 0.908 129 K HN 0.581 nan 8.250 nan 0.000 0.556 130 H N -0.115 118.909 119.070 -0.076 0.000 2.980 130 H HA 0.304 4.860 4.556 -0.000 0.000 0.367 130 H C -2.719 172.556 175.328 -0.088 0.000 1.206 130 H CA -1.919 54.084 56.048 -0.074 0.000 1.126 130 H CB 2.109 31.836 29.762 -0.059 0.000 1.838 130 H HN -0.135 nan 8.280 nan 0.000 0.552 131 P HA 0.105 nan 4.420 nan 0.000 0.297 131 P C 0.888 178.147 177.300 -0.069 0.000 1.307 131 P CA -0.468 62.615 63.100 -0.027 0.000 0.773 131 P CB 1.628 33.312 31.700 -0.027 0.000 1.265 132 V N 0.585 120.407 119.914 -0.153 0.000 2.295 132 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 132 V C 2.403 178.407 176.094 -0.151 0.000 1.049 132 V CA 2.057 64.216 62.300 -0.235 0.000 1.024 132 V CB -1.373 30.206 31.823 -0.408 0.000 0.648 132 V HN 0.577 nan 8.190 nan 0.000 0.447 133 K N -0.229 120.101 120.400 -0.115 0.000 2.442 133 K HA -0.176 4.144 4.320 -0.000 0.000 0.199 133 K C 1.531 178.087 176.600 -0.074 0.000 1.044 133 K CA 1.216 57.452 56.287 -0.084 0.000 0.941 133 K CB -0.105 32.358 32.500 -0.062 0.000 0.759 133 K HN 0.586 nan 8.250 nan 0.000 0.472 134 E N -1.063 119.094 120.200 -0.072 0.000 2.538 134 E HA 0.077 4.427 4.350 -0.000 0.000 0.207 134 E C 0.523 177.058 176.600 -0.110 0.000 1.002 134 E CA 0.139 56.485 56.400 -0.091 0.000 0.952 134 E CB 1.119 30.773 29.700 -0.078 0.000 1.031 134 E HN 0.409 nan 8.360 nan 0.000 0.476 135 G N 1.023 109.772 108.800 -0.085 0.000 2.176 135 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 135 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 135 G C 0.529 175.409 174.900 -0.034 0.000 0.986 135 G CA -0.206 44.852 45.100 -0.071 0.000 0.643 135 G HN 0.452 nan 8.290 nan 0.000 0.522 136 G N -1.119 107.674 108.800 -0.012 0.000 2.532 136 G HA2 0.521 4.481 3.960 -0.000 0.000 0.291 136 G HA3 0.521 4.481 3.960 -0.000 0.000 0.291 136 G C 0.394 175.259 174.900 -0.059 0.000 1.349 136 G CA 0.530 45.640 45.100 0.016 0.000 1.038 136 G HN 0.434 nan 8.290 nan 0.000 0.518 137 Q N -1.425 118.330 119.800 -0.076 0.000 2.159 137 Q HA 0.352 4.692 4.340 -0.000 0.000 0.217 137 Q C 0.089 176.124 176.000 0.058 0.000 0.818 137 Q CA -0.091 55.688 55.803 -0.040 0.000 1.008 137 Q CB -0.005 28.649 28.738 -0.139 0.000 1.148 137 Q HN 0.395 nan 8.270 nan 0.000 0.491 138 L N -0.291 120.930 121.223 -0.003 0.000 2.360 138 L HA 0.785 5.125 4.340 -0.000 0.000 0.271 138 L C 0.786 177.686 176.870 0.050 0.000 1.057 138 L CA -0.156 54.696 54.840 0.019 0.000 0.803 138 L CB 1.264 43.285 42.059 -0.064 0.000 1.207 138 L HN 0.298 nan 8.230 nan 0.000 0.445 139 G N 1.483 110.329 108.800 0.075 0.000 2.627 139 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.214 139 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.214 139 G C -0.696 173.961 174.900 -0.406 0.000 1.331 139 G CA -0.489 44.617 45.100 0.010 0.000 0.891 139 G HN 0.757 nan 8.290 nan 0.000 0.539 140 K N 0.321 120.243 120.400 -0.797 0.000 2.436 140 K HA 0.417 4.737 4.320 -0.000 0.000 0.275 140 K C 0.336 176.708 176.600 -0.380 0.000 0.999 140 K CA 0.125 55.651 56.287 -1.270 0.000 0.980 140 K CB 0.054 32.174 32.500 -0.632 0.000 0.919 140 K HN 0.635 nan 8.250 nan 0.000 0.484 141 H N 1.129 119.856 119.070 -0.572 0.000 2.855 141 H HA 0.168 4.724 4.556 -0.000 0.000 0.363 141 H C -0.791 174.431 175.328 -0.177 0.000 1.185 141 H CA -1.238 54.638 56.048 -0.286 0.000 1.174 141 H CB 1.635 31.267 29.762 -0.217 0.000 1.857 141 H HN 0.638 nan 8.280 nan 0.000 0.565 142 D N 0.027 120.440 120.400 0.020 0.000 2.358 142 D HA 0.029 4.669 4.640 -0.000 0.000 0.244 142 D C 0.855 177.180 176.300 0.041 0.000 1.163 142 D CA 0.121 54.128 54.000 0.012 0.000 0.945 142 D CB 1.494 42.291 40.800 -0.005 0.000 1.152 142 D HN 0.469 nan 8.370 nan 0.000 0.451 143 T N 0.547 115.125 114.554 0.040 0.000 2.867 143 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 143 T C 1.583 176.306 174.700 0.039 0.000 1.057 143 T CA 1.215 63.343 62.100 0.046 0.000 1.136 143 T CB 0.029 68.923 68.868 0.045 0.000 0.874 143 T HN 0.504 nan 8.240 nan 0.000 0.466 144 E N 0.432 120.650 120.200 0.031 0.000 2.158 144 E HA -0.026 4.324 4.350 -0.000 0.000 0.191 144 E C 2.367 178.989 176.600 0.036 0.000 0.982 144 E CA 0.902 57.318 56.400 0.027 0.000 0.823 144 E CB -0.364 29.346 29.700 0.016 0.000 0.766 144 E HN 0.477 nan 8.360 nan 0.000 0.468 145 G N 1.694 110.520 108.800 0.044 0.000 2.414 145 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 145 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 145 G C 1.575 176.565 174.900 0.150 0.000 1.188 145 G CA 0.532 45.680 45.100 0.081 0.000 0.783 145 G HN 0.223 nan 8.290 nan 0.000 0.537 146 I N 1.629 122.265 120.570 0.111 0.000 2.179 146 I HA -0.110 4.059 4.170 -0.000 0.000 0.242 146 I C 2.270 178.404 176.117 0.027 0.000 1.088 146 I CA 1.407 62.721 61.300 0.024 0.000 1.357 146 I CB -0.787 37.206 38.000 -0.013 0.000 1.051 146 I HN 0.105 nan 8.210 nan 0.000 0.409 147 D N 0.937 121.358 120.400 0.035 0.000 2.133 147 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 147 D C 1.829 178.149 176.300 0.033 0.000 0.997 147 D CA 1.291 55.308 54.000 0.029 0.000 0.840 147 D CB -0.226 40.591 40.800 0.028 0.000 0.947 147 D HN 0.343 nan 8.370 nan 0.000 0.452 148 D N -0.121 120.305 120.400 0.043 0.000 2.104 148 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 148 D C 2.185 178.516 176.300 0.052 0.000 0.994 148 D CA 0.455 54.482 54.000 0.045 0.000 0.830 148 D CB -0.415 40.414 40.800 0.049 0.000 0.959 148 D HN 0.138 nan 8.370 nan 0.000 0.452 149 L N 0.994 122.256 121.223 0.066 0.000 1.989 149 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 149 L C 2.383 179.281 176.870 0.047 0.000 1.071 149 L CA 1.429 56.309 54.840 0.067 0.000 0.749 149 L CB -0.715 41.375 42.059 0.052 0.000 0.890 149 L HN 0.006 nan 8.230 nan 0.000 0.431 150 L N -0.875 120.364 121.223 0.027 0.000 2.079 150 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 150 L C 2.473 179.358 176.870 0.024 0.000 1.081 150 L CA 1.497 56.350 54.840 0.022 0.000 0.752 150 L CB -0.522 41.544 42.059 0.011 0.000 0.896 150 L HN 0.390 nan 8.230 nan 0.000 0.433 151 E N -0.233 119.981 120.200 0.024 0.000 2.158 151 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 151 E C 2.219 178.830 176.600 0.018 0.000 0.982 151 E CA 0.863 57.273 56.400 0.016 0.000 0.823 151 E CB -0.041 29.668 29.700 0.015 0.000 0.766 151 E HN 0.463 nan 8.360 nan 0.000 0.468 152 A N 0.309 123.149 122.820 0.033 0.000 2.119 152 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 152 A C 1.758 179.376 177.584 0.058 0.000 1.153 152 A CA 0.806 52.867 52.037 0.040 0.000 0.692 152 A CB -0.071 18.960 19.000 0.052 0.000 0.799 152 A HN 0.149 nan 8.150 nan 0.000 0.458 153 M N -0.042 119.596 119.600 0.063 0.000 2.475 153 M HA 0.139 4.619 4.480 -0.000 0.000 0.283 153 M C 0.958 177.299 176.300 0.067 0.000 1.165 153 M CA -0.258 55.101 55.300 0.097 0.000 0.976 153 M CB 0.099 32.757 32.600 0.096 0.000 1.428 153 M HN 0.399 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.511 120.500 0.018 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 154 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535