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 2hqt_1_O DATA FIRST_RESID 4 DATA SEQUENCE SDLVTKFESL IISKYPVSFT KEQSAQAAQW ESVLKSGQIQ PHLDQLNLVL DATA SEQUENCE RDNTFIVSTL YPTSTDVHVF EVALPLIKDL VASSKDVKST YTTYRHILRW DATA SEQUENCE IDYMQNLLEV SSTDKLEIN 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.601 174.600 0.002 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 4 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 5 D N 0.851 121.254 120.400 0.005 0.000 2.183 5 D HA -0.044 4.596 4.640 0.000 0.000 0.203 5 D C 1.844 178.157 176.300 0.022 0.000 0.969 5 D CA 0.686 54.693 54.000 0.012 0.000 0.842 5 D CB -0.173 40.634 40.800 0.011 0.000 0.957 5 D HN 0.434 nan 8.370 nan 0.000 0.484 6 L N 0.884 122.119 121.223 0.020 0.000 2.046 6 L HA -0.143 4.197 4.340 0.000 0.000 0.208 6 L C 2.727 179.624 176.870 0.045 0.000 1.077 6 L CA 0.717 55.583 54.840 0.043 0.000 0.747 6 L CB -0.285 41.814 42.059 0.066 0.000 0.896 6 L HN -0.076 nan 8.230 nan 0.000 0.432 7 V N -0.722 119.191 119.914 -0.002 0.000 2.358 7 V HA -0.261 3.859 4.120 0.000 0.000 0.246 7 V C 2.539 178.687 176.094 0.090 0.000 1.047 7 V CA 2.253 64.568 62.300 0.024 0.000 1.035 7 V CB -0.656 31.126 31.823 -0.067 0.000 0.658 7 V HN 0.474 nan 8.190 nan 0.000 0.452 8 T N -0.189 114.394 114.554 0.049 0.000 2.720 8 T HA -0.259 4.091 4.350 0.000 0.000 0.268 8 T C 1.991 176.712 174.700 0.034 0.000 1.037 8 T CA 1.956 64.078 62.100 0.037 0.000 1.144 8 T CB -0.242 68.638 68.868 0.020 0.000 0.864 8 T HN 0.337 nan 8.240 nan 0.000 0.444 9 K N 1.100 121.528 120.400 0.046 0.000 2.032 9 K HA -0.062 4.258 4.320 0.000 0.000 0.209 9 K C 1.848 178.484 176.600 0.060 0.000 1.048 9 K CA 1.346 57.657 56.287 0.040 0.000 0.927 9 K CB -0.878 31.649 32.500 0.044 0.000 0.712 9 K HN 0.322 nan 8.250 nan 0.000 0.441 10 F N 1.838 121.766 119.950 -0.038 0.000 2.134 10 F HA -0.076 4.451 4.527 0.000 0.000 0.299 10 F C 1.589 177.371 175.800 -0.031 0.000 1.097 10 F CA 1.770 59.746 58.000 -0.040 0.000 1.264 10 F CB -0.143 38.837 39.000 -0.035 0.000 1.001 10 F HN 0.180 nan 8.300 nan 0.000 0.479 11 E N -0.352 119.795 120.200 -0.089 0.000 2.418 11 E HA -0.125 4.226 4.350 0.000 0.000 0.197 11 E C 2.215 178.709 176.600 -0.176 0.000 1.026 11 E CA 0.913 57.201 56.400 -0.186 0.000 0.862 11 E CB -0.233 29.453 29.700 -0.024 0.000 0.799 11 E HN 0.522 nan 8.360 nan 0.000 0.518 12 S N 0.376 115.999 115.700 -0.129 0.000 2.453 12 S HA -0.022 4.448 4.470 0.000 0.000 0.231 12 S C 1.034 175.549 174.600 -0.143 0.000 1.005 12 S CA 0.121 58.257 58.200 -0.107 0.000 0.949 12 S CB -0.225 62.937 63.200 -0.064 0.000 0.774 12 S HN 0.049 nan 8.310 nan 0.000 0.510 13 L N 2.070 123.166 121.223 -0.211 0.000 2.350 13 L HA 0.412 4.752 4.340 0.000 0.000 0.275 13 L C 1.704 178.425 176.870 -0.249 0.000 1.099 13 L CA -0.635 54.079 54.840 -0.210 0.000 0.808 13 L CB 0.842 42.772 42.059 -0.216 0.000 1.149 13 L HN 0.218 nan 8.230 nan 0.000 0.442 14 I N 0.502 120.961 120.570 -0.185 0.000 2.567 14 I HA -0.212 3.958 4.170 0.000 0.000 0.257 14 I C 2.064 178.042 176.117 -0.230 0.000 1.184 14 I CA 1.294 62.483 61.300 -0.184 0.000 1.451 14 I CB -0.334 37.583 38.000 -0.140 0.000 1.089 14 I HN 0.716 nan 8.210 nan 0.000 0.441 15 I N 0.704 121.125 120.570 -0.248 0.000 2.830 15 I HA -0.124 4.047 4.170 0.000 0.000 0.263 15 I C 2.497 178.447 176.117 -0.278 0.000 1.230 15 I CA 1.311 62.454 61.300 -0.261 0.000 1.480 15 I CB -0.558 37.345 38.000 -0.162 0.000 1.095 15 I HN 0.334 nan 8.210 nan 0.000 0.455 16 S N 2.598 117.990 115.700 -0.513 0.000 2.453 16 S HA -0.143 4.327 4.470 0.000 0.000 0.231 16 S C 1.673 176.108 174.600 -0.275 0.000 1.005 16 S CA 0.952 58.727 58.200 -0.708 0.000 0.949 16 S CB -0.458 62.014 63.200 -1.214 0.000 0.774 16 S HN 0.783 nan 8.310 nan 0.000 0.510 17 K N -0.366 119.900 120.400 -0.224 0.000 2.593 17 K HA 0.289 4.609 4.320 0.000 0.000 0.208 17 K C 0.206 176.734 176.600 -0.120 0.000 1.051 17 K CA -0.368 55.835 56.287 -0.139 0.000 1.111 17 K CB -0.832 31.590 32.500 -0.130 0.000 0.849 17 K HN 0.323 nan 8.250 nan 0.000 0.479 18 Y N 1.200 121.421 120.300 -0.132 0.000 2.636 18 Y HA 0.496 5.046 4.550 0.000 0.000 0.334 18 Y C -1.576 174.306 175.900 -0.030 0.000 1.286 18 Y CA -2.257 55.766 58.100 -0.128 0.000 1.688 18 Y CB -1.322 36.969 38.460 -0.281 0.000 1.662 18 Y HN 0.390 nan 8.280 nan 0.000 0.465 19 P HA 0.210 nan 4.420 nan 0.000 0.216 19 P C 0.241 177.568 177.300 0.045 0.000 0.986 19 P CA 1.670 64.764 63.100 -0.009 0.000 0.901 19 P CB -1.003 30.691 31.700 -0.010 0.000 0.876 20 V N -0.764 119.178 119.914 0.047 0.000 2.834 20 V HA 0.949 5.069 4.120 0.000 0.000 0.313 20 V C 0.343 176.460 176.094 0.038 0.000 1.060 20 V CA -0.282 62.084 62.300 0.110 0.000 0.989 20 V CB 1.973 33.938 31.823 0.238 0.000 1.041 20 V HN 0.797 nan 8.190 nan 0.000 0.459 21 S N 2.965 118.728 115.700 0.105 0.000 2.520 21 S HA 0.656 5.126 4.470 0.000 0.000 0.324 21 S C -0.406 174.340 174.600 0.242 0.000 1.069 21 S CA -0.653 57.600 58.200 0.089 0.000 1.121 21 S CB 0.057 63.300 63.200 0.072 0.000 0.971 21 S HN 0.666 nan 8.310 nan 0.000 0.463 22 F N 3.369 123.347 119.950 0.046 0.000 2.578 22 F HA 0.073 4.600 4.527 0.000 0.000 0.376 22 F C 1.916 177.737 175.800 0.035 0.000 1.085 22 F CA -0.390 57.636 58.000 0.044 0.000 1.260 22 F CB 0.892 39.919 39.000 0.045 0.000 1.095 22 F HN 0.638 nan 8.300 nan 0.000 0.573 23 T N 0.348 115.014 114.554 0.187 0.000 2.748 23 T HA 0.035 4.385 4.350 0.000 0.000 0.304 23 T C 1.157 175.901 174.700 0.073 0.000 1.041 23 T CA -0.755 61.401 62.100 0.093 0.000 1.033 23 T CB 1.281 70.172 68.868 0.038 0.000 0.995 23 T HN 0.779 nan 8.240 nan 0.000 0.536 24 K N 0.544 120.973 120.400 0.048 0.000 2.103 24 K HA -0.160 4.160 4.320 0.000 0.000 0.207 24 K C 2.550 179.155 176.600 0.008 0.000 1.048 24 K CA 1.855 58.164 56.287 0.037 0.000 0.930 24 K CB -0.839 31.676 32.500 0.025 0.000 0.716 24 K HN 0.827 nan 8.250 nan 0.000 0.444 25 E N 1.242 121.434 120.200 -0.013 0.000 2.072 25 E HA -0.209 4.141 4.350 0.000 0.000 0.191 25 E C 1.877 178.426 176.600 -0.085 0.000 0.985 25 E CA 1.444 57.821 56.400 -0.039 0.000 0.801 25 E CB -0.694 28.985 29.700 -0.036 0.000 0.750 25 E HN 0.637 nan 8.360 nan 0.000 0.452 26 Q N 0.143 119.856 119.800 -0.145 0.000 2.096 26 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 26 Q C 2.705 178.472 176.000 -0.389 0.000 0.982 26 Q CA 1.796 57.376 55.803 -0.372 0.000 0.850 26 Q CB -0.146 28.231 28.738 -0.601 0.000 0.901 26 Q HN 0.508 nan 8.270 nan 0.000 0.422 27 S N 0.509 116.146 115.700 -0.106 0.000 2.359 27 S HA -0.198 4.272 4.470 0.000 0.000 0.224 27 S C 2.020 176.640 174.600 0.034 0.000 1.035 27 S CA 1.129 59.393 58.200 0.107 0.000 1.018 27 S CB -0.295 63.006 63.200 0.167 0.000 0.876 27 S HN 0.525 nan 8.310 nan 0.000 0.448 28 A N 1.003 123.817 122.820 -0.010 0.000 1.898 28 A HA -0.157 4.163 4.320 0.000 0.000 0.216 28 A C 2.089 179.644 177.584 -0.047 0.000 1.181 28 A CA 1.853 53.875 52.037 -0.025 0.000 0.620 28 A CB -0.778 18.203 19.000 -0.032 0.000 0.819 28 A HN 0.486 nan 8.150 nan 0.000 0.442 29 Q N -0.103 119.666 119.800 -0.052 0.000 2.096 29 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 29 Q C 2.036 178.085 176.000 0.082 0.000 0.982 29 Q CA 2.291 58.088 55.803 -0.009 0.000 0.850 29 Q CB -0.505 28.240 28.738 0.012 0.000 0.901 29 Q HN 0.561 nan 8.270 nan 0.000 0.422 30 A N 0.256 123.105 122.820 0.047 0.000 1.902 30 A HA -0.044 4.276 4.320 0.000 0.000 0.217 30 A C 2.299 179.955 177.584 0.120 0.000 1.181 30 A CA 1.749 53.871 52.037 0.141 0.000 0.623 30 A CB -1.181 17.947 19.000 0.214 0.000 0.818 30 A HN 0.555 nan 8.150 nan 0.000 0.443 31 A N -0.987 121.867 122.820 0.057 0.000 1.930 31 A HA -0.191 4.129 4.320 0.000 0.000 0.217 31 A C 2.195 179.749 177.584 -0.050 0.000 1.175 31 A CA 1.669 53.715 52.037 0.015 0.000 0.627 31 A CB -0.546 18.457 19.000 0.006 0.000 0.815 31 A HN 0.637 nan 8.150 nan 0.000 0.443 32 Q N -1.051 118.673 119.800 -0.126 0.000 2.030 32 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 32 Q C 1.978 177.751 176.000 -0.378 0.000 0.986 32 Q CA 2.251 57.870 55.803 -0.307 0.000 0.843 32 Q CB -0.257 28.199 28.738 -0.471 0.000 0.904 32 Q HN 0.836 nan 8.270 nan 0.000 0.420 33 W N 1.096 122.346 121.300 -0.084 0.000 2.363 33 W HA -0.141 4.519 4.660 0.000 0.000 0.296 33 W C 2.250 178.726 176.519 -0.071 0.000 1.212 33 W CA 1.027 58.320 57.345 -0.087 0.000 1.260 33 W CB -0.209 29.221 29.460 -0.051 0.000 1.131 33 W HN 0.398 nan 8.180 nan 0.000 0.530 34 E N 0.010 120.285 120.200 0.124 0.000 2.118 34 E HA -0.266 4.085 4.350 0.000 0.000 0.195 34 E C 2.228 178.830 176.600 0.004 0.000 0.992 34 E CA 1.640 58.066 56.400 0.044 0.000 0.804 34 E CB -0.289 29.420 29.700 0.015 0.000 0.741 34 E HN 0.123 nan 8.360 nan 0.000 0.458 35 S N -0.735 114.938 115.700 -0.045 0.000 2.371 35 S HA -0.098 4.372 4.470 0.000 0.000 0.224 35 S C 1.981 176.531 174.600 -0.084 0.000 1.029 35 S CA 1.004 59.162 58.200 -0.069 0.000 0.978 35 S CB -0.089 63.050 63.200 -0.103 0.000 0.833 35 S HN 0.219 nan 8.310 nan 0.000 0.466 36 V N 2.227 122.046 119.914 -0.157 0.000 2.287 36 V HA -0.172 3.948 4.120 0.000 0.000 0.248 36 V C 2.363 178.456 176.094 -0.002 0.000 1.053 36 V CA 1.835 64.028 62.300 -0.179 0.000 1.027 36 V CB -0.699 30.907 31.823 -0.361 0.000 0.646 36 V HN 0.450 nan 8.190 nan 0.000 0.447 37 L N -0.665 120.596 121.223 0.064 0.000 2.017 37 L HA -0.199 4.141 4.340 0.000 0.000 0.208 37 L C 2.610 179.517 176.870 0.061 0.000 1.073 37 L CA 1.760 56.657 54.840 0.094 0.000 0.745 37 L CB -0.566 41.568 42.059 0.125 0.000 0.894 37 L HN 0.251 nan 8.230 nan 0.000 0.432 38 K N -0.520 119.902 120.400 0.037 0.000 2.097 38 K HA -0.107 4.213 4.320 0.000 0.000 0.206 38 K C 2.140 178.755 176.600 0.025 0.000 1.049 38 K CA 1.480 57.785 56.287 0.028 0.000 0.933 38 K CB -0.076 32.432 32.500 0.013 0.000 0.717 38 K HN 0.162 nan 8.250 nan 0.000 0.442 39 S N -0.341 115.370 115.700 0.019 0.000 2.481 39 S HA -0.004 4.466 4.470 0.000 0.000 0.231 39 S C 1.084 175.706 174.600 0.038 0.000 0.996 39 S CA 0.829 59.044 58.200 0.024 0.000 0.942 39 S CB 0.143 63.355 63.200 0.018 0.000 0.768 39 S HN 0.602 nan 8.310 nan 0.000 0.520 40 G N 1.607 110.435 108.800 0.047 0.000 2.246 40 G HA2 -0.262 3.698 3.960 0.000 0.000 0.273 40 G HA3 -0.262 3.698 3.960 0.000 0.000 0.273 40 G C 0.078 175.022 174.900 0.074 0.000 1.055 40 G CA 0.064 45.198 45.100 0.056 0.000 0.851 40 G HN 0.567 nan 8.290 nan 0.000 0.500 41 Q N -1.144 118.713 119.800 0.096 0.000 2.206 41 Q HA 0.399 4.739 4.340 0.000 0.000 0.265 41 Q C 2.029 178.171 176.000 0.236 0.000 0.866 41 Q CA -0.619 55.278 55.803 0.156 0.000 1.073 41 Q CB 0.317 29.172 28.738 0.196 0.000 1.165 41 Q HN 0.490 nan 8.270 nan 0.000 0.465 42 I N 1.074 121.751 120.570 0.179 0.000 2.264 42 I HA -0.336 3.834 4.170 0.000 0.000 0.248 42 I C 2.386 178.630 176.117 0.212 0.000 1.111 42 I CA 1.807 63.239 61.300 0.220 0.000 1.382 42 I CB 0.110 38.201 38.000 0.151 0.000 1.060 42 I HN 0.326 nan 8.210 nan 0.000 0.418 43 Q N 0.438 120.320 119.800 0.137 0.000 2.020 43 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 43 Q C -0.569 175.492 176.000 0.101 0.000 0.982 43 Q CA 2.106 57.965 55.803 0.093 0.000 0.838 43 Q CB -0.901 27.870 28.738 0.055 0.000 0.899 43 Q HN 0.333 nan 8.270 nan 0.000 0.423 44 P HA -0.162 nan 4.420 nan 0.000 0.220 44 P C 0.054 177.295 177.300 -0.098 0.000 1.144 44 P CA 1.344 64.435 63.100 -0.015 0.000 0.800 44 P CB -0.044 31.619 31.700 -0.062 0.000 0.772 45 H N -2.009 117.129 119.070 0.113 0.000 2.549 45 H HA 0.248 4.804 4.556 0.000 0.000 0.279 45 H C 1.820 177.292 175.328 0.240 0.000 1.018 45 H CA -0.065 56.084 56.048 0.168 0.000 1.175 45 H CB 0.071 29.951 29.762 0.198 0.000 1.485 45 H HN 0.157 nan 8.280 nan 0.000 0.543 46 L N 0.363 121.734 121.223 0.247 0.000 2.042 46 L HA -0.198 4.142 4.340 0.000 0.000 0.210 46 L C 1.995 179.022 176.870 0.262 0.000 1.076 46 L CA 1.189 56.152 54.840 0.205 0.000 0.749 46 L CB -0.135 41.983 42.059 0.098 0.000 0.893 46 L HN 0.127 nan 8.230 nan 0.000 0.432 47 D N -0.426 120.119 120.400 0.242 0.000 2.104 47 D HA -0.263 4.377 4.640 0.000 0.000 0.194 47 D C 2.084 178.484 176.300 0.167 0.000 0.994 47 D CA 1.238 55.351 54.000 0.187 0.000 0.830 47 D CB -0.193 40.671 40.800 0.107 0.000 0.959 47 D HN 0.362 nan 8.370 nan 0.000 0.452 48 Q N -0.147 119.763 119.800 0.183 0.000 2.096 48 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 48 Q C 2.193 178.361 176.000 0.281 0.000 0.982 48 Q CA 1.003 56.937 55.803 0.218 0.000 0.850 48 Q CB -0.167 28.718 28.738 0.246 0.000 0.901 48 Q HN 0.198 nan 8.270 nan 0.000 0.422 49 L N 1.189 122.599 121.223 0.311 0.000 2.046 49 L HA -0.172 4.168 4.340 0.000 0.000 0.208 49 L C 1.980 178.841 176.870 -0.015 0.000 1.077 49 L CA 2.029 56.908 54.840 0.066 0.000 0.747 49 L CB -0.894 41.081 42.059 -0.140 0.000 0.896 49 L HN 0.343 nan 8.230 nan 0.000 0.432 50 N N -0.619 118.141 118.700 0.100 0.000 2.166 50 N HA -0.210 4.530 4.740 0.000 0.000 0.186 50 N C 1.929 177.537 175.510 0.163 0.000 1.019 50 N CA 1.463 54.611 53.050 0.163 0.000 0.856 50 N CB -0.029 38.601 38.487 0.238 0.000 0.993 50 N HN 0.378 nan 8.380 nan 0.000 0.426 51 L N 1.185 122.476 121.223 0.113 0.000 2.072 51 L HA -0.041 4.299 4.340 0.000 0.000 0.205 51 L C 2.214 179.077 176.870 -0.012 0.000 1.079 51 L CA 1.143 56.014 54.840 0.052 0.000 0.752 51 L CB -0.722 41.369 42.059 0.054 0.000 0.906 51 L HN -0.081 nan 8.230 nan 0.000 0.436 52 V N -0.059 119.862 119.914 0.012 0.000 2.255 52 V HA -0.323 3.797 4.120 0.000 0.000 0.247 52 V C 2.549 178.575 176.094 -0.113 0.000 1.051 52 V CA 2.252 64.535 62.300 -0.028 0.000 1.018 52 V CB -0.612 31.220 31.823 0.015 0.000 0.641 52 V HN 0.442 nan 8.190 nan 0.000 0.445 53 L N -0.535 120.601 121.223 -0.145 0.000 2.465 53 L HA -0.082 4.258 4.340 0.000 0.000 0.224 53 L C 2.609 179.374 176.870 -0.175 0.000 1.145 53 L CA 0.920 55.655 54.840 -0.176 0.000 0.834 53 L CB -0.541 41.397 42.059 -0.202 0.000 0.944 53 L HN 0.272 nan 8.230 nan 0.000 0.451 54 R N 0.392 120.706 120.500 -0.310 0.000 2.091 54 R HA -0.177 4.163 4.340 0.000 0.000 0.238 54 R C 0.908 176.997 176.300 -0.352 0.000 1.136 54 R CA 1.915 57.600 56.100 -0.691 0.000 0.959 54 R CB 0.070 29.946 30.300 -0.707 0.000 0.856 54 R HN 0.350 nan 8.270 nan 0.000 0.437 55 D N -0.716 119.549 120.400 -0.224 0.000 2.433 55 D HA 0.116 4.756 4.640 0.000 0.000 0.211 55 D C -0.462 175.757 176.300 -0.135 0.000 1.114 55 D CA 0.157 54.063 54.000 -0.156 0.000 0.837 55 D CB 0.400 41.130 40.800 -0.117 0.000 0.984 55 D HN 0.148 nan 8.370 nan 0.000 0.505 56 N N 0.152 118.761 118.700 -0.151 0.000 2.296 56 N HA 0.134 4.874 4.740 0.000 0.000 0.294 56 N C 0.696 176.079 175.510 -0.213 0.000 1.033 56 N CA -0.161 52.798 53.050 -0.151 0.000 0.839 56 N CB 2.435 40.851 38.487 -0.118 0.000 1.395 56 N HN -0.283 nan 8.380 nan 0.000 0.479 57 T N 1.147 115.528 114.554 -0.288 0.000 2.684 57 T HA -0.035 4.315 4.350 0.000 0.000 0.267 57 T C 0.298 174.558 174.700 -0.734 0.000 1.036 57 T CA 1.663 63.431 62.100 -0.553 0.000 1.148 57 T CB -0.102 68.340 68.868 -0.710 0.000 0.863 57 T HN 0.417 nan 8.240 nan 0.000 0.436 58 F N -1.453 118.452 119.950 -0.074 0.000 2.598 58 F HA 0.500 5.027 4.527 0.000 0.000 0.327 58 F C 1.190 176.923 175.800 -0.112 0.000 1.057 58 F CA -1.186 56.798 58.000 -0.025 0.000 0.957 58 F CB 1.149 40.148 39.000 -0.000 0.000 1.278 58 F HN -0.203 nan 8.300 nan 0.000 0.484 59 I N 0.690 121.291 120.570 0.053 0.000 2.194 59 I HA -0.205 3.965 4.170 0.000 0.000 0.246 59 I C 1.240 177.318 176.117 -0.065 0.000 1.093 59 I CA 1.317 62.512 61.300 -0.175 0.000 1.355 59 I CB -0.300 37.495 38.000 -0.342 0.000 1.046 59 I HN 0.324 nan 8.210 nan 0.000 0.413 60 V N 0.450 120.358 119.914 -0.010 0.000 3.331 60 V HA 0.134 4.254 4.120 0.000 0.000 0.332 60 V C 0.647 176.697 176.094 -0.074 0.000 1.341 60 V CA 0.004 62.254 62.300 -0.083 0.000 1.218 60 V CB -0.664 31.035 31.823 -0.206 0.000 1.152 60 V HN 0.489 nan 8.190 nan 0.000 0.445 61 S N 1.265 116.959 115.700 -0.010 0.000 3.628 61 S HA -0.157 4.313 4.470 0.000 0.000 0.373 61 S C 0.596 175.216 174.600 0.033 0.000 0.968 61 S CA 0.956 59.152 58.200 -0.007 0.000 1.215 61 S CB -1.563 61.613 63.200 -0.040 0.000 0.912 61 S HN 0.964 nan 8.310 nan 0.000 0.495 62 T N -1.652 112.975 114.554 0.121 0.000 2.952 62 T HA 0.737 5.087 4.350 0.000 0.000 0.286 62 T C 1.163 175.942 174.700 0.132 0.000 1.024 62 T CA -1.169 61.020 62.100 0.149 0.000 1.029 62 T CB 1.195 70.187 68.868 0.207 0.000 1.094 62 T HN 0.109 nan 8.240 nan 0.000 0.515 63 L N -0.445 120.759 121.223 -0.031 0.000 2.492 63 L HA 0.229 4.569 4.340 0.000 0.000 0.223 63 L C -0.354 176.149 176.870 -0.612 0.000 1.132 63 L CA 0.548 55.174 54.840 -0.357 0.000 0.850 63 L CB -0.244 41.439 42.059 -0.627 0.000 0.966 63 L HN 0.615 nan 8.230 nan 0.000 0.454 64 Y N -1.881 118.490 120.300 0.118 0.000 2.581 64 Y HA 0.433 4.983 4.550 0.000 0.000 0.345 64 Y C -2.327 173.236 175.900 -0.563 0.000 1.036 64 Y CA -3.050 54.959 58.100 -0.152 0.000 1.042 64 Y CB 0.822 39.277 38.460 -0.007 0.000 1.289 64 Y HN -0.274 nan 8.280 nan 0.000 0.471 65 P HA 0.095 nan 4.420 nan 0.000 0.269 65 P C -0.305 176.927 177.300 -0.113 0.000 1.215 65 P CA 0.000 62.669 63.100 -0.718 0.000 0.780 65 P CB 0.913 32.270 31.700 -0.571 0.000 0.898 66 T N -3.217 111.275 114.554 -0.104 0.000 2.883 66 T HA 0.325 4.675 4.350 0.000 0.000 0.284 66 T C 1.395 175.981 174.700 -0.189 0.000 1.041 66 T CA -0.048 62.086 62.100 0.056 0.000 1.007 66 T CB 0.607 69.627 68.868 0.253 0.000 1.220 66 T HN 0.317 nan 8.240 nan 0.000 0.552 67 S N 0.106 115.825 115.700 0.033 0.000 2.400 67 S HA -0.197 4.274 4.470 0.000 0.000 0.232 67 S C 2.138 176.844 174.600 0.178 0.000 1.025 67 S CA 1.888 60.135 58.200 0.077 0.000 0.993 67 S CB -1.760 61.612 63.200 0.287 0.000 0.808 67 S HN 1.085 nan 8.310 nan 0.000 0.478 68 T N 0.295 114.939 114.554 0.149 0.000 2.746 68 T HA -0.173 4.177 4.350 0.000 0.000 0.267 68 T C 1.516 176.293 174.700 0.127 0.000 1.039 68 T CA 1.492 63.678 62.100 0.144 0.000 1.142 68 T CB -0.840 68.112 68.868 0.140 0.000 0.866 68 T HN 0.385 nan 8.240 nan 0.000 0.444 69 D N 1.010 121.471 120.400 0.102 0.000 2.123 69 D HA -0.069 4.571 4.640 0.000 0.000 0.196 69 D C 2.318 178.732 176.300 0.189 0.000 0.992 69 D CA 1.210 55.363 54.000 0.256 0.000 0.833 69 D CB -0.139 40.776 40.800 0.192 0.000 0.954 69 D HN 0.352 nan 8.370 nan 0.000 0.455 70 V N 1.321 121.197 119.914 -0.062 0.000 2.307 70 V HA -0.195 3.925 4.120 0.000 0.000 0.245 70 V C 2.305 178.434 176.094 0.060 0.000 1.045 70 V CA 1.423 63.658 62.300 -0.108 0.000 1.024 70 V CB -0.582 31.012 31.823 -0.381 0.000 0.651 70 V HN 0.293 nan 8.190 nan 0.000 0.449 71 H N -0.504 118.602 119.070 0.059 0.000 2.357 71 H HA -0.084 4.472 4.556 0.000 0.000 0.301 71 H C 2.414 177.812 175.328 0.115 0.000 1.082 71 H CA 1.887 57.986 56.048 0.086 0.000 1.342 71 H CB -0.063 29.747 29.762 0.080 0.000 1.389 71 H HN 0.293 nan 8.280 nan 0.000 0.511 72 V N 1.201 121.275 119.914 0.266 0.000 2.427 72 V HA -0.236 3.884 4.120 0.000 0.000 0.248 72 V C 2.303 178.584 176.094 0.312 0.000 1.051 72 V CA 1.584 64.006 62.300 0.203 0.000 1.048 72 V CB -0.771 31.044 31.823 -0.014 0.000 0.666 72 V HN 0.238 nan 8.190 nan 0.000 0.456 73 F N 1.318 121.429 119.950 0.268 0.000 2.134 73 F HA -0.160 4.367 4.527 0.000 0.000 0.299 73 F C 2.382 178.191 175.800 0.014 0.000 1.097 73 F CA 1.907 59.962 58.000 0.092 0.000 1.264 73 F CB -0.280 38.561 39.000 -0.265 0.000 1.001 73 F HN 0.189 nan 8.300 nan 0.000 0.479 74 E N -0.241 119.897 120.200 -0.104 0.000 2.160 74 E HA -0.179 4.171 4.350 0.000 0.000 0.195 74 E C 2.280 178.769 176.600 -0.185 0.000 0.991 74 E CA 1.631 57.916 56.400 -0.193 0.000 0.810 74 E CB -0.207 29.459 29.700 -0.057 0.000 0.742 74 E HN 0.370 nan 8.360 nan 0.000 0.466 75 V N 0.304 120.170 119.914 -0.081 0.000 2.685 75 V HA -0.015 4.105 4.120 0.000 0.000 0.244 75 V C 2.107 178.165 176.094 -0.060 0.000 1.054 75 V CA 1.218 63.492 62.300 -0.043 0.000 1.076 75 V CB 0.060 31.902 31.823 0.032 0.000 0.725 75 V HN 0.215 nan 8.190 nan 0.000 0.467 76 A N 0.163 122.960 122.820 -0.039 0.000 1.968 76 A HA -0.119 4.202 4.320 0.000 0.000 0.217 76 A C 2.089 179.613 177.584 -0.100 0.000 1.169 76 A CA 1.723 53.755 52.037 -0.009 0.000 0.638 76 A CB -0.423 18.670 19.000 0.155 0.000 0.812 76 A HN 0.437 nan 8.150 nan 0.000 0.446 77 L N 0.855 121.901 121.223 -0.295 0.000 1.976 77 L HA -0.051 4.289 4.340 0.000 0.000 0.209 77 L C -0.741 176.020 176.870 -0.181 0.000 1.071 77 L CA 2.646 57.286 54.840 -0.332 0.000 0.746 77 L CB -1.276 40.342 42.059 -0.736 0.000 0.890 77 L HN 0.178 nan 8.230 nan 0.000 0.432 78 P HA -0.187 nan 4.420 nan 0.000 0.216 78 P C 2.292 179.550 177.300 -0.071 0.000 1.150 78 P CA 1.663 64.702 63.100 -0.102 0.000 0.837 78 P CB -0.124 31.521 31.700 -0.091 0.000 0.786 79 L N -1.460 119.719 121.223 -0.073 0.000 2.017 79 L HA -0.181 4.159 4.340 0.000 0.000 0.208 79 L C 2.518 179.338 176.870 -0.084 0.000 1.073 79 L CA 1.388 56.189 54.840 -0.065 0.000 0.745 79 L CB -0.836 41.186 42.059 -0.061 0.000 0.894 79 L HN -0.103 nan 8.230 nan 0.000 0.432 80 I N -0.265 120.247 120.570 -0.096 0.000 2.202 80 I HA -0.264 3.906 4.170 0.000 0.000 0.242 80 I C 2.488 178.588 176.117 -0.028 0.000 1.091 80 I CA 1.377 62.619 61.300 -0.098 0.000 1.368 80 I CB -0.487 37.476 38.000 -0.062 0.000 1.058 80 I HN 0.091 nan 8.210 nan 0.000 0.410 81 K N 0.342 120.730 120.400 -0.020 0.000 2.059 81 K HA -0.245 4.075 4.320 0.000 0.000 0.212 81 K C 1.758 178.359 176.600 0.002 0.000 1.050 81 K CA 1.925 58.214 56.287 0.002 0.000 0.927 81 K CB -0.408 32.083 32.500 -0.015 0.000 0.714 81 K HN 0.338 nan 8.250 nan 0.000 0.447 82 D N 0.859 121.249 120.400 -0.016 0.000 2.117 82 D HA -0.100 4.540 4.640 0.000 0.000 0.198 82 D C 2.038 178.335 176.300 -0.005 0.000 0.982 82 D CA 0.858 54.851 54.000 -0.011 0.000 0.828 82 D CB -0.233 40.557 40.800 -0.018 0.000 0.967 82 D HN 0.105 nan 8.370 nan 0.000 0.464 83 L N 0.273 121.488 121.223 -0.013 0.000 2.042 83 L HA -0.164 4.176 4.340 0.000 0.000 0.210 83 L C 2.550 179.432 176.870 0.020 0.000 1.076 83 L CA 0.691 55.534 54.840 0.005 0.000 0.749 83 L CB -0.345 41.703 42.059 -0.018 0.000 0.893 83 L HN -0.048 nan 8.230 nan 0.000 0.432 84 V N -0.126 119.805 119.914 0.029 0.000 2.307 84 V HA -0.269 3.851 4.120 0.000 0.000 0.245 84 V C 2.705 178.804 176.094 0.008 0.000 1.045 84 V CA 1.802 64.121 62.300 0.031 0.000 1.024 84 V CB -0.777 31.118 31.823 0.121 0.000 0.651 84 V HN 0.483 nan 8.190 nan 0.000 0.449 85 A N 0.489 123.319 122.820 0.017 0.000 1.972 85 A HA -0.183 4.137 4.320 0.000 0.000 0.219 85 A C 2.422 180.006 177.584 0.000 0.000 1.169 85 A CA 2.150 54.193 52.037 0.011 0.000 0.635 85 A CB -0.574 18.433 19.000 0.011 0.000 0.810 85 A HN 0.692 nan 8.150 nan 0.000 0.446 86 S N -1.074 114.625 115.700 -0.000 0.000 2.558 86 S HA 0.133 4.603 4.470 0.000 0.000 0.217 86 S C 0.931 175.526 174.600 -0.008 0.000 0.975 86 S CA 0.540 58.739 58.200 -0.002 0.000 0.912 86 S CB -0.501 62.701 63.200 0.002 0.000 0.776 86 S HN 0.402 nan 8.310 nan 0.000 0.526 87 S N 1.214 116.903 115.700 -0.018 0.000 2.510 87 S HA 0.298 4.768 4.470 0.000 0.000 0.279 87 S C 0.614 175.189 174.600 -0.041 0.000 1.284 87 S CA -0.582 57.599 58.200 -0.033 0.000 1.059 87 S CB 0.603 63.765 63.200 -0.064 0.000 0.901 87 S HN 0.486 nan 8.310 nan 0.000 0.491 88 K N 2.911 123.291 120.400 -0.033 0.000 2.444 88 K HA 0.129 4.449 4.320 0.000 0.000 0.193 88 K C -0.334 176.240 176.600 -0.043 0.000 1.024 88 K CA 0.257 56.525 56.287 -0.032 0.000 1.077 88 K CB 0.201 32.689 32.500 -0.020 0.000 0.833 88 K HN 0.542 nan 8.250 nan 0.000 0.517 89 D N 0.404 120.767 120.400 -0.060 0.000 2.405 89 D HA 0.031 4.671 4.640 0.000 0.000 0.264 89 D C 0.437 176.653 176.300 -0.139 0.000 1.240 89 D CA -0.208 53.745 54.000 -0.079 0.000 0.893 89 D CB 1.106 41.872 40.800 -0.057 0.000 1.198 89 D HN -0.232 nan 8.370 nan 0.000 0.514 90 V N 3.798 123.592 119.914 -0.199 0.000 2.392 90 V HA -0.213 3.907 4.120 0.000 0.000 0.249 90 V C 2.210 177.969 176.094 -0.559 0.000 1.059 90 V CA 2.000 64.047 62.300 -0.422 0.000 1.051 90 V CB -0.206 31.348 31.823 -0.447 0.000 0.658 90 V HN 0.521 nan 8.190 nan 0.000 0.455 91 K N 0.154 120.391 120.400 -0.272 0.000 2.063 91 K HA -0.187 4.133 4.320 0.000 0.000 0.208 91 K C 2.283 178.833 176.600 -0.084 0.000 1.048 91 K CA 1.981 58.199 56.287 -0.116 0.000 0.928 91 K CB -0.272 32.217 32.500 -0.018 0.000 0.713 91 K HN 0.724 nan 8.250 nan 0.000 0.442 92 S N -0.534 115.108 115.700 -0.098 0.000 2.406 92 S HA -0.089 4.381 4.470 0.000 0.000 0.228 92 S C 1.903 176.450 174.600 -0.087 0.000 1.020 92 S CA 1.469 59.625 58.200 -0.074 0.000 0.965 92 S CB -0.461 62.700 63.200 -0.065 0.000 0.798 92 S HN 0.269 nan 8.310 nan 0.000 0.488 93 T N 1.401 115.886 114.554 -0.115 0.000 2.708 93 T HA -0.041 4.309 4.350 0.000 0.000 0.266 93 T C 1.434 176.186 174.700 0.087 0.000 1.037 93 T CA 1.611 63.691 62.100 -0.032 0.000 1.146 93 T CB -0.677 68.161 68.868 -0.050 0.000 0.865 93 T HN 0.605 nan 8.240 nan 0.000 0.435 94 Y N 1.367 121.699 120.300 0.054 0.000 2.224 94 Y HA -0.160 4.390 4.550 0.000 0.000 0.289 94 Y C 3.093 178.984 175.900 -0.015 0.000 1.146 94 Y CA 0.646 58.774 58.100 0.046 0.000 1.182 94 Y CB -0.623 37.854 38.460 0.028 0.000 0.983 94 Y HN 0.176 nan 8.280 nan 0.000 0.524 95 T N -1.037 113.580 114.554 0.106 0.000 2.867 95 T HA -0.142 4.208 4.350 0.000 0.000 0.268 95 T C 1.730 176.367 174.700 -0.105 0.000 1.057 95 T CA 1.760 63.858 62.100 -0.004 0.000 1.136 95 T CB -0.337 68.521 68.868 -0.017 0.000 0.874 95 T HN 0.356 nan 8.240 nan 0.000 0.466 96 T N 0.347 114.786 114.554 -0.190 0.000 2.985 96 T HA 0.039 4.389 4.350 0.000 0.000 0.266 96 T C 0.499 174.851 174.700 -0.579 0.000 1.076 96 T CA 0.737 62.569 62.100 -0.446 0.000 1.135 96 T CB -0.163 68.310 68.868 -0.658 0.000 0.890 96 T HN 0.528 nan 8.240 nan 0.000 0.480 97 Y N 0.288 120.588 120.300 -0.001 0.000 2.699 97 Y HA 0.439 4.989 4.550 0.000 0.000 0.282 97 Y C 1.686 177.549 175.900 -0.061 0.000 1.058 97 Y CA -0.888 57.212 58.100 -0.000 0.000 1.194 97 Y CB 0.138 38.635 38.460 0.061 0.000 1.193 97 Y HN -0.083 nan 8.280 nan 0.000 0.562 98 R N -0.198 120.209 120.500 -0.157 0.000 2.083 98 R HA -0.169 4.171 4.340 0.000 0.000 0.237 98 R C 1.490 177.664 176.300 -0.211 0.000 1.137 98 R CA 1.884 57.827 56.100 -0.261 0.000 0.951 98 R CB -0.082 29.935 30.300 -0.471 0.000 0.851 98 R HN 0.506 nan 8.270 nan 0.000 0.434 99 H N -0.228 118.900 119.070 0.097 0.000 2.403 99 H HA -0.001 4.555 4.556 0.000 0.000 0.298 99 H C 2.245 177.649 175.328 0.126 0.000 1.059 99 H CA 1.128 57.220 56.048 0.074 0.000 1.363 99 H CB -0.275 29.498 29.762 0.019 0.000 1.410 99 H HN 0.207 nan 8.280 nan 0.000 0.528 100 I N 0.991 121.691 120.570 0.218 0.000 2.194 100 I HA -0.283 3.887 4.170 0.000 0.000 0.246 100 I C 2.418 178.746 176.117 0.352 0.000 1.093 100 I CA 1.177 62.641 61.300 0.274 0.000 1.355 100 I CB -0.357 37.775 38.000 0.220 0.000 1.046 100 I HN 0.102 nan 8.210 nan 0.000 0.413 101 L N 0.132 121.493 121.223 0.230 0.000 2.083 101 L HA -0.199 4.141 4.340 0.000 0.000 0.209 101 L C 2.805 179.774 176.870 0.166 0.000 1.083 101 L CA 1.155 56.100 54.840 0.174 0.000 0.752 101 L CB -0.612 41.501 42.059 0.091 0.000 0.899 101 L HN 0.254 nan 8.230 nan 0.000 0.433 102 R N -0.207 120.397 120.500 0.173 0.000 2.083 102 R HA -0.263 4.077 4.340 0.000 0.000 0.237 102 R C 2.291 178.729 176.300 0.230 0.000 1.137 102 R CA 2.349 58.548 56.100 0.164 0.000 0.951 102 R CB -0.521 29.874 30.300 0.158 0.000 0.851 102 R HN 0.444 nan 8.270 nan 0.000 0.434 103 W N 1.026 122.368 121.300 0.071 0.000 2.381 103 W HA -0.061 4.599 4.660 0.000 0.000 0.301 103 W C 1.696 178.300 176.519 0.142 0.000 1.205 103 W CA 1.115 58.508 57.345 0.081 0.000 1.285 103 W CB -0.212 29.272 29.460 0.041 0.000 1.133 103 W HN 0.035 nan 8.180 nan 0.000 0.521 104 I N 0.722 121.409 120.570 0.194 0.000 2.208 104 I HA -0.313 3.857 4.170 0.000 0.000 0.245 104 I C 2.282 178.406 176.117 0.010 0.000 1.097 104 I CA 1.969 63.315 61.300 0.077 0.000 1.363 104 I CB -0.678 37.469 38.000 0.245 0.000 1.051 104 I HN -0.023 nan 8.210 nan 0.000 0.413 105 D N 0.266 120.700 120.400 0.055 0.000 2.123 105 D HA -0.276 4.364 4.640 0.000 0.000 0.196 105 D C 2.053 178.336 176.300 -0.028 0.000 0.992 105 D CA 1.570 55.583 54.000 0.022 0.000 0.833 105 D CB -0.186 40.639 40.800 0.042 0.000 0.954 105 D HN 0.391 nan 8.370 nan 0.000 0.455 106 Y N 0.104 120.333 120.300 -0.119 0.000 2.109 106 Y HA -0.184 4.366 4.550 0.000 0.000 0.285 106 Y C 2.346 178.079 175.900 -0.278 0.000 1.131 106 Y CA 1.714 59.738 58.100 -0.126 0.000 1.121 106 Y CB -0.157 38.280 38.460 -0.039 0.000 0.987 106 Y HN -0.091 nan 8.280 nan 0.000 0.495 107 M N 0.630 120.043 119.600 -0.312 0.000 2.159 107 M HA -0.229 4.251 4.480 0.000 0.000 0.263 107 M C 2.189 177.988 176.300 -0.834 0.000 1.063 107 M CA 1.974 56.801 55.300 -0.787 0.000 1.110 107 M CB -1.375 30.234 32.600 -1.652 0.000 1.374 107 M HN 0.596 nan 8.290 nan 0.000 0.411 108 Q N -0.430 119.048 119.800 -0.537 0.000 2.230 108 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 108 Q C 1.252 177.164 176.000 -0.147 0.000 0.963 108 Q CA 1.516 57.223 55.803 -0.160 0.000 0.866 108 Q CB -0.377 28.440 28.738 0.133 0.000 0.931 108 Q HN 0.450 nan 8.270 nan 0.000 0.452 109 N N 0.922 119.500 118.700 -0.204 0.000 2.173 109 N HA -0.060 4.680 4.740 0.000 0.000 0.184 109 N C 1.564 176.940 175.510 -0.223 0.000 1.025 109 N CA 0.861 53.795 53.050 -0.193 0.000 0.852 109 N CB -0.152 38.208 38.487 -0.212 0.000 0.998 109 N HN 0.147 nan 8.380 nan 0.000 0.427 110 L N 0.614 121.645 121.223 -0.320 0.000 2.043 110 L HA -0.051 4.289 4.340 0.000 0.000 0.212 110 L C 1.123 177.912 176.870 -0.136 0.000 1.075 110 L CA 1.673 56.366 54.840 -0.245 0.000 0.752 110 L CB -0.244 41.679 42.059 -0.228 0.000 0.891 110 L HN 0.202 nan 8.230 nan 0.000 0.432 111 L N -0.526 120.605 121.223 -0.154 0.000 2.653 111 L HA 0.139 4.479 4.340 0.000 0.000 0.231 111 L C 0.315 177.164 176.870 -0.035 0.000 1.153 111 L CA -0.073 54.725 54.840 -0.070 0.000 0.933 111 L CB -0.511 41.503 42.059 -0.074 0.000 1.175 111 L HN 0.281 nan 8.230 nan 0.000 0.473 112 E N -0.422 119.745 120.200 -0.055 0.000 2.297 112 E HA -0.181 4.169 4.350 0.000 0.000 0.228 112 E C -0.115 176.481 176.600 -0.007 0.000 1.213 112 E CA -0.136 56.243 56.400 -0.034 0.000 0.712 112 E CB -1.557 28.125 29.700 -0.029 0.000 1.202 112 E HN 0.177 nan 8.360 nan 0.000 0.376 113 V N 1.231 121.151 119.914 0.010 0.000 2.673 113 V HA -0.041 4.079 4.120 0.000 0.000 0.303 113 V C 1.184 177.288 176.094 0.018 0.000 1.046 113 V CA 0.299 62.624 62.300 0.040 0.000 1.126 113 V CB 1.555 33.438 31.823 0.100 0.000 0.934 113 V HN 0.310 nan 8.190 nan 0.000 0.487 114 S N 3.178 118.887 115.700 0.015 0.000 2.558 114 S HA -0.049 4.421 4.470 0.000 0.000 0.287 114 S C 1.563 176.166 174.600 0.006 0.000 1.321 114 S CA 0.320 58.523 58.200 0.006 0.000 1.048 114 S CB 0.731 63.934 63.200 0.004 0.000 0.844 114 S HN 0.959 nan 8.310 nan 0.000 0.512 115 S N 1.758 117.459 115.700 0.001 0.000 2.387 115 S HA -0.154 4.316 4.470 0.000 0.000 0.230 115 S C 2.246 176.849 174.600 0.004 0.000 1.035 115 S CA 2.045 60.245 58.200 0.001 0.000 1.014 115 S CB -0.399 62.800 63.200 -0.001 0.000 0.836 115 S HN 0.878 nan 8.310 nan 0.000 0.466 116 T N -0.003 114.553 114.554 0.003 0.000 2.904 116 T HA -0.055 4.295 4.350 0.000 0.000 0.267 116 T C 1.136 175.839 174.700 0.003 0.000 1.059 116 T CA 1.484 63.586 62.100 0.004 0.000 1.137 116 T CB -0.368 68.501 68.868 0.002 0.000 0.879 116 T HN 0.305 nan 8.240 nan 0.000 0.467 117 D N 0.562 120.965 120.400 0.004 0.000 2.354 117 D HA 0.171 4.811 4.640 0.000 0.000 0.209 117 D C 0.734 177.038 176.300 0.006 0.000 1.015 117 D CA 0.278 54.278 54.000 0.000 0.000 0.867 117 D CB 0.139 40.938 40.800 -0.001 0.000 0.933 117 D HN 0.466 nan 8.370 nan 0.000 0.520 118 K N 0.665 121.076 120.400 0.018 0.000 2.258 118 K HA 0.139 4.459 4.320 0.000 0.000 0.264 118 K C 0.057 176.673 176.600 0.026 0.000 1.007 118 K CA -0.674 55.632 56.287 0.032 0.000 0.941 118 K CB 1.112 33.628 32.500 0.026 0.000 0.966 118 K HN -0.048 nan 8.250 nan 0.000 0.480 119 L N 2.034 123.279 121.223 0.038 0.000 2.380 119 L HA 0.099 4.439 4.340 0.000 0.000 0.273 119 L C 0.800 177.688 176.870 0.031 0.000 1.138 119 L CA 0.950 55.814 54.840 0.039 0.000 0.832 119 L CB 0.764 42.855 42.059 0.053 0.000 1.124 119 L HN 0.833 nan 8.230 nan 0.000 0.454 120 E N 5.377 125.597 120.200 0.034 0.000 2.394 120 E HA 0.434 4.784 4.350 0.000 0.000 0.191 120 E C 0.968 177.568 176.600 0.001 0.000 1.044 120 E CA 0.381 56.794 56.400 0.022 0.000 0.939 120 E CB -1.336 28.384 29.700 0.034 0.000 1.089 120 E HN 1.857 nan 8.360 nan 0.000 0.456 121 I N -0.684 119.863 120.570 -0.038 0.000 4.891 121 I HA -0.032 4.138 4.170 0.000 0.000 0.126 121 I C 0.681 176.709 176.117 -0.147 0.000 1.208 121 I CA 1.051 62.273 61.300 -0.129 0.000 2.657 121 I CB -2.955 35.001 38.000 -0.074 0.000 1.997 121 I HN 1.059 nan 8.210 nan 0.000 0.324 122 N N 0.000 118.561 118.700 -0.232 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 52.934 53.050 -0.193 0.000 0.885 122 N CB 0.000 38.447 38.487 -0.067 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667