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_R 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 0.000 174.589 174.600 -0.018 0.000 1.055 4 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 4 S CB 0.000 63.208 63.200 0.013 0.000 0.593 5 D N 1.388 121.780 120.400 -0.012 0.000 2.144 5 D HA 0.064 4.705 4.640 0.000 0.000 0.200 5 D C 1.775 178.048 176.300 -0.045 0.000 0.978 5 D CA 1.338 55.322 54.000 -0.026 0.000 0.833 5 D CB -0.151 40.647 40.800 -0.003 0.000 0.961 5 D HN 0.535 nan 8.370 nan 0.000 0.470 6 L N -0.334 120.872 121.223 -0.029 0.000 2.046 6 L HA -0.138 4.202 4.340 0.000 0.000 0.208 6 L C 2.602 179.468 176.870 -0.007 0.000 1.077 6 L CA 0.627 55.454 54.840 -0.023 0.000 0.747 6 L CB -0.322 41.722 42.059 -0.026 0.000 0.896 6 L HN 0.031 nan 8.230 nan 0.000 0.432 7 V N -0.543 119.362 119.914 -0.015 0.000 2.287 7 V HA -0.327 3.793 4.120 0.000 0.000 0.248 7 V C 2.547 178.643 176.094 0.003 0.000 1.053 7 V CA 2.426 64.737 62.300 0.018 0.000 1.027 7 V CB -0.771 31.055 31.823 0.005 0.000 0.646 7 V HN 0.498 nan 8.190 nan 0.000 0.447 8 T N -0.469 114.008 114.554 -0.128 0.000 2.684 8 T HA -0.234 4.116 4.350 0.000 0.000 0.267 8 T C 1.939 176.471 174.700 -0.281 0.000 1.036 8 T CA 1.652 63.541 62.100 -0.352 0.000 1.148 8 T CB -0.242 68.301 68.868 -0.542 0.000 0.863 8 T HN 0.469 nan 8.240 nan 0.000 0.436 9 K N 0.107 120.415 120.400 -0.153 0.000 2.097 9 K HA -0.068 4.252 4.320 0.000 0.000 0.206 9 K C 2.020 178.575 176.600 -0.074 0.000 1.049 9 K CA 1.232 57.447 56.287 -0.121 0.000 0.933 9 K CB -0.345 32.105 32.500 -0.083 0.000 0.717 9 K HN 0.302 nan 8.250 nan 0.000 0.442 10 F N 2.559 122.426 119.950 -0.139 0.000 2.075 10 F HA -0.185 4.342 4.527 0.000 0.000 0.297 10 F C 1.953 177.683 175.800 -0.115 0.000 1.113 10 F CA 1.594 59.528 58.000 -0.110 0.000 1.218 10 F CB -0.218 38.731 39.000 -0.086 0.000 0.984 10 F HN 0.006 nan 8.300 nan 0.000 0.472 11 E N -0.122 119.957 120.200 -0.201 0.000 2.118 11 E HA -0.238 4.112 4.350 0.000 0.000 0.195 11 E C 2.339 178.765 176.600 -0.290 0.000 0.992 11 E CA 1.577 57.798 56.400 -0.298 0.000 0.804 11 E CB -0.333 29.287 29.700 -0.134 0.000 0.741 11 E HN 0.538 nan 8.360 nan 0.000 0.458 12 S N 0.992 116.551 115.700 -0.235 0.000 2.442 12 S HA -0.107 4.363 4.470 0.000 0.000 0.236 12 S C 1.945 176.430 174.600 -0.192 0.000 1.007 12 S CA 0.898 59.005 58.200 -0.155 0.000 0.965 12 S CB -0.355 62.765 63.200 -0.133 0.000 0.773 12 S HN 0.434 nan 8.310 nan 0.000 0.504 13 L N -1.698 119.360 121.223 -0.276 0.000 2.693 13 L HA 0.461 4.801 4.340 0.000 0.000 0.235 13 L C 1.751 178.427 176.870 -0.323 0.000 1.127 13 L CA 0.037 54.719 54.840 -0.264 0.000 0.914 13 L CB -0.625 41.317 42.059 -0.195 0.000 1.193 13 L HN 0.128 nan 8.230 nan 0.000 0.502 14 I N 1.101 121.424 120.570 -0.412 0.000 2.145 14 I HA -0.334 3.836 4.170 0.000 0.000 0.244 14 I C 2.349 178.289 176.117 -0.295 0.000 1.075 14 I CA 1.703 62.773 61.300 -0.383 0.000 1.332 14 I CB -0.151 37.616 38.000 -0.389 0.000 1.033 14 I HN 0.344 nan 8.210 nan 0.000 0.410 15 I N -0.215 120.135 120.570 -0.366 0.000 2.729 15 I HA -0.075 4.095 4.170 0.000 0.000 0.256 15 I C 2.717 178.521 176.117 -0.522 0.000 1.115 15 I CA 1.250 62.307 61.300 -0.405 0.000 1.446 15 I CB -1.332 36.437 38.000 -0.386 0.000 1.176 15 I HN 0.233 nan 8.210 nan 0.000 0.446 16 S N 0.863 116.100 115.700 -0.772 0.000 2.453 16 S HA -0.123 4.347 4.470 0.000 0.000 0.231 16 S C 1.230 175.730 174.600 -0.166 0.000 1.005 16 S CA 0.579 58.481 58.200 -0.496 0.000 0.949 16 S CB -0.142 62.834 63.200 -0.372 0.000 0.774 16 S HN 0.224 nan 8.310 nan 0.000 0.510 17 K N -0.784 119.520 120.400 -0.159 0.000 3.274 17 K HA -0.180 4.140 4.320 0.000 0.000 0.300 17 K C -0.844 175.790 176.600 0.056 0.000 1.230 17 K CA 1.125 57.375 56.287 -0.062 0.000 0.884 17 K CB -2.345 30.128 32.500 -0.045 0.000 1.242 17 K HN 0.771 nan 8.250 nan 0.000 0.467 18 Y N 0.228 120.470 120.300 -0.097 0.000 2.322 18 Y HA 0.426 4.976 4.550 0.000 0.000 0.324 18 Y C -2.753 173.125 175.900 -0.036 0.000 1.027 18 Y CA -2.907 55.165 58.100 -0.046 0.000 1.179 18 Y CB 1.469 39.918 38.460 -0.018 0.000 1.136 18 Y HN -0.152 nan 8.280 nan 0.000 0.449 19 P HA 0.209 nan 4.420 nan 0.000 0.276 19 P C -1.138 175.726 177.300 -0.727 0.000 1.235 19 P CA 0.146 62.960 63.100 -0.477 0.000 0.772 19 P CB 1.936 33.472 31.700 -0.272 0.000 0.871 20 V N 3.075 122.754 119.914 -0.392 0.000 2.525 20 V HA 0.154 4.274 4.120 0.000 0.000 0.299 20 V C 0.403 176.445 176.094 -0.087 0.000 1.034 20 V CA -0.548 61.615 62.300 -0.227 0.000 0.863 20 V CB 1.777 33.554 31.823 -0.077 0.000 0.999 20 V HN 0.498 nan 8.190 nan 0.000 0.423 21 S N 4.497 120.168 115.700 -0.048 0.000 2.560 21 S HA 0.364 4.834 4.470 0.000 0.000 0.284 21 S C 0.030 174.718 174.600 0.146 0.000 1.327 21 S CA -0.142 58.062 58.200 0.007 0.000 1.055 21 S CB 0.166 63.379 63.200 0.022 0.000 0.868 21 S HN 0.499 nan 8.310 nan 0.000 0.506 22 F N 2.041 122.000 119.950 0.014 0.000 2.563 22 F HA 0.024 4.551 4.527 0.000 0.000 0.363 22 F C 1.882 177.697 175.800 0.026 0.000 1.123 22 F CA -0.578 57.438 58.000 0.027 0.000 1.307 22 F CB 0.577 39.599 39.000 0.037 0.000 1.115 22 F HN 0.562 nan 8.300 nan 0.000 0.592 23 T N 0.303 114.967 114.554 0.184 0.000 2.788 23 T HA 0.238 4.588 4.350 0.000 0.000 0.287 23 T C 1.058 175.796 174.700 0.064 0.000 1.007 23 T CA -0.267 61.885 62.100 0.086 0.000 1.005 23 T CB 1.363 70.250 68.868 0.031 0.000 1.012 23 T HN 0.723 nan 8.240 nan 0.000 0.530 24 K N 0.118 120.543 120.400 0.043 0.000 2.057 24 K HA 0.040 4.360 4.320 0.000 0.000 0.207 24 K C 2.686 179.288 176.600 0.002 0.000 1.049 24 K CA 2.193 58.501 56.287 0.035 0.000 0.931 24 K CB -1.945 30.571 32.500 0.026 0.000 0.714 24 K HN 0.952 nan 8.250 nan 0.000 0.440 25 E N 1.233 121.420 120.200 -0.022 0.000 2.077 25 E HA -0.269 4.081 4.350 0.000 0.000 0.193 25 E C 2.196 178.732 176.600 -0.107 0.000 0.989 25 E CA 1.550 57.921 56.400 -0.048 0.000 0.800 25 E CB -0.665 29.009 29.700 -0.043 0.000 0.746 25 E HN 0.846 nan 8.360 nan 0.000 0.452 26 Q N 0.036 119.717 119.800 -0.198 0.000 2.061 26 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 26 Q C 2.748 178.473 176.000 -0.457 0.000 0.984 26 Q CA 1.804 57.313 55.803 -0.490 0.000 0.846 26 Q CB -0.133 28.091 28.738 -0.856 0.000 0.902 26 Q HN 0.532 nan 8.270 nan 0.000 0.421 27 S N 0.817 116.435 115.700 -0.138 0.000 2.365 27 S HA -0.237 4.233 4.470 0.000 0.000 0.225 27 S C 2.071 176.710 174.600 0.065 0.000 1.039 27 S CA 1.178 59.462 58.200 0.140 0.000 1.033 27 S CB -0.412 62.906 63.200 0.196 0.000 0.887 27 S HN 0.528 nan 8.310 nan 0.000 0.447 28 A N 1.237 124.063 122.820 0.011 0.000 1.908 28 A HA -0.215 4.105 4.320 0.000 0.000 0.218 28 A C 2.133 179.708 177.584 -0.014 0.000 1.181 28 A CA 1.645 53.680 52.037 -0.003 0.000 0.627 28 A CB -0.677 18.312 19.000 -0.019 0.000 0.818 28 A HN 0.571 nan 8.150 nan 0.000 0.445 29 Q N -0.789 118.999 119.800 -0.020 0.000 2.050 29 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 29 Q C 2.478 178.566 176.000 0.146 0.000 0.980 29 Q CA 1.360 57.182 55.803 0.031 0.000 0.840 29 Q CB -0.399 28.373 28.738 0.057 0.000 0.898 29 Q HN 0.685 nan 8.270 nan 0.000 0.424 30 A N 1.203 124.108 122.820 0.141 0.000 1.908 30 A HA -0.176 4.144 4.320 0.000 0.000 0.218 30 A C 2.305 180.013 177.584 0.206 0.000 1.181 30 A CA 1.715 53.906 52.037 0.256 0.000 0.627 30 A CB -0.847 18.363 19.000 0.351 0.000 0.818 30 A HN 0.412 nan 8.150 nan 0.000 0.445 31 A N -1.046 121.845 122.820 0.119 0.000 1.877 31 A HA -0.237 4.083 4.320 0.000 0.000 0.216 31 A C 2.197 179.775 177.584 -0.010 0.000 1.186 31 A CA 1.789 53.862 52.037 0.059 0.000 0.620 31 A CB -0.668 18.352 19.000 0.035 0.000 0.822 31 A HN 0.623 nan 8.150 nan 0.000 0.443 32 Q N -1.142 118.603 119.800 -0.091 0.000 2.062 32 Q HA -0.271 4.069 4.340 0.000 0.000 0.209 32 Q C 1.969 177.751 176.000 -0.363 0.000 0.996 32 Q CA 2.498 58.130 55.803 -0.286 0.000 0.859 32 Q CB -0.252 28.213 28.738 -0.455 0.000 0.920 32 Q HN 0.862 nan 8.270 nan 0.000 0.415 33 W N 0.635 121.909 121.300 -0.042 0.000 2.436 33 W HA -0.061 4.599 4.660 0.000 0.000 0.284 33 W C 2.234 178.738 176.519 -0.025 0.000 1.225 33 W CA 0.640 57.960 57.345 -0.042 0.000 1.271 33 W CB -0.092 29.373 29.460 0.008 0.000 1.114 33 W HN 0.344 nan 8.180 nan 0.000 0.559 34 E N 0.129 120.440 120.200 0.185 0.000 2.110 34 E HA -0.234 4.116 4.350 0.000 0.000 0.193 34 E C 2.199 178.817 176.600 0.029 0.000 0.988 34 E CA 1.479 57.936 56.400 0.095 0.000 0.804 34 E CB -0.223 29.515 29.700 0.064 0.000 0.745 34 E HN 0.112 nan 8.360 nan 0.000 0.458 35 S N -0.466 115.223 115.700 -0.018 0.000 2.368 35 S HA -0.115 4.355 4.470 0.000 0.000 0.225 35 S C 2.014 176.570 174.600 -0.073 0.000 1.030 35 S CA 1.119 59.286 58.200 -0.055 0.000 0.999 35 S CB -0.112 63.033 63.200 -0.092 0.000 0.844 35 S HN 0.205 nan 8.310 nan 0.000 0.459 36 V N 2.101 121.934 119.914 -0.135 0.000 2.343 36 V HA -0.163 3.957 4.120 0.000 0.000 0.247 36 V C 2.353 178.445 176.094 -0.003 0.000 1.051 36 V CA 1.800 63.996 62.300 -0.174 0.000 1.036 36 V CB -0.701 30.912 31.823 -0.350 0.000 0.654 36 V HN 0.450 nan 8.190 nan 0.000 0.451 37 L N -0.566 120.692 121.223 0.059 0.000 2.017 37 L HA -0.183 4.157 4.340 0.000 0.000 0.208 37 L C 2.611 179.503 176.870 0.038 0.000 1.073 37 L CA 1.732 56.617 54.840 0.076 0.000 0.745 37 L CB -0.603 41.512 42.059 0.093 0.000 0.894 37 L HN 0.251 nan 8.230 nan 0.000 0.432 38 K N -0.149 120.260 120.400 0.016 0.000 2.147 38 K HA -0.141 4.179 4.320 0.000 0.000 0.205 38 K C 2.078 178.685 176.600 0.011 0.000 1.049 38 K CA 1.706 57.996 56.287 0.006 0.000 0.936 38 K CB -0.183 32.314 32.500 -0.005 0.000 0.722 38 K HN 0.371 nan 8.250 nan 0.000 0.446 39 S N -0.591 115.115 115.700 0.011 0.000 2.593 39 S HA 0.107 4.577 4.470 0.000 0.000 0.217 39 S C 1.275 175.896 174.600 0.034 0.000 0.966 39 S CA 0.300 58.511 58.200 0.018 0.000 0.914 39 S CB 0.302 63.510 63.200 0.013 0.000 0.776 39 S HN 0.415 nan 8.310 nan 0.000 0.523 40 G N 1.202 110.026 108.800 0.041 0.000 2.179 40 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 40 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 40 G C 0.238 175.182 174.900 0.074 0.000 1.010 40 G CA 0.486 45.617 45.100 0.051 0.000 0.736 40 G HN 0.618 nan 8.290 nan 0.000 0.513 41 Q N -0.586 119.272 119.800 0.097 0.000 2.201 41 Q HA 0.378 4.718 4.340 0.000 0.000 0.236 41 Q C 2.180 178.332 176.000 0.253 0.000 0.857 41 Q CA -0.737 55.166 55.803 0.168 0.000 1.025 41 Q CB 0.164 29.034 28.738 0.220 0.000 1.124 41 Q HN 0.514 nan 8.270 nan 0.000 0.473 42 I N 0.818 121.498 120.570 0.185 0.000 2.163 42 I HA -0.349 3.821 4.170 0.000 0.000 0.243 42 I C 2.352 178.600 176.117 0.219 0.000 1.085 42 I CA 1.783 63.217 61.300 0.223 0.000 1.347 42 I CB -0.610 37.488 38.000 0.164 0.000 1.044 42 I HN 0.495 nan 8.210 nan 0.000 0.408 43 Q N 0.932 120.818 119.800 0.142 0.000 2.045 43 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 43 Q C -0.638 175.424 176.000 0.103 0.000 0.991 43 Q CA 2.449 58.312 55.803 0.099 0.000 0.851 43 Q CB -0.739 28.038 28.738 0.064 0.000 0.911 43 Q HN 0.334 nan 8.270 nan 0.000 0.418 44 P HA -0.134 nan 4.420 nan 0.000 0.228 44 P C -0.163 177.066 177.300 -0.117 0.000 1.151 44 P CA 1.385 64.473 63.100 -0.021 0.000 0.770 44 P CB -0.085 31.567 31.700 -0.081 0.000 0.786 45 H N -1.529 117.604 119.070 0.105 0.000 2.529 45 H HA 0.240 4.796 4.556 0.000 0.000 0.277 45 H C 1.925 177.386 175.328 0.222 0.000 1.004 45 H CA -0.064 56.073 56.048 0.149 0.000 1.167 45 H CB -0.413 29.444 29.762 0.158 0.000 1.445 45 H HN 0.016 nan 8.280 nan 0.000 0.554 46 L N 0.107 121.476 121.223 0.243 0.000 2.093 46 L HA -0.167 4.173 4.340 0.000 0.000 0.208 46 L C 1.548 178.577 176.870 0.264 0.000 1.085 46 L CA 1.109 56.073 54.840 0.206 0.000 0.755 46 L CB -0.044 42.065 42.059 0.083 0.000 0.904 46 L HN 0.345 nan 8.230 nan 0.000 0.435 47 D N -0.503 120.044 120.400 0.245 0.000 2.144 47 D HA -0.233 4.407 4.640 0.000 0.000 0.199 47 D C 2.061 178.472 176.300 0.184 0.000 0.984 47 D CA 1.016 55.143 54.000 0.212 0.000 0.834 47 D CB -0.065 40.811 40.800 0.127 0.000 0.955 47 D HN 0.392 nan 8.370 nan 0.000 0.465 48 Q N 0.081 119.999 119.800 0.197 0.000 2.050 48 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 48 Q C 2.237 178.412 176.000 0.292 0.000 0.980 48 Q CA 0.893 56.831 55.803 0.226 0.000 0.840 48 Q CB -0.134 28.756 28.738 0.252 0.000 0.898 48 Q HN 0.159 nan 8.270 nan 0.000 0.424 49 L N 1.432 122.866 121.223 0.353 0.000 2.046 49 L HA -0.201 4.139 4.340 0.000 0.000 0.208 49 L C 1.974 178.857 176.870 0.023 0.000 1.077 49 L CA 2.018 56.938 54.840 0.133 0.000 0.747 49 L CB -0.918 41.109 42.059 -0.054 0.000 0.896 49 L HN 0.350 nan 8.230 nan 0.000 0.432 50 N N -0.685 118.092 118.700 0.129 0.000 2.166 50 N HA -0.207 4.533 4.740 0.000 0.000 0.186 50 N C 1.902 177.514 175.510 0.169 0.000 1.019 50 N CA 1.462 54.622 53.050 0.183 0.000 0.856 50 N CB -0.028 38.626 38.487 0.277 0.000 0.993 50 N HN 0.377 nan 8.380 nan 0.000 0.426 51 L N 1.153 122.450 121.223 0.123 0.000 2.109 51 L HA -0.015 4.325 4.340 0.000 0.000 0.207 51 L C 2.198 179.066 176.870 -0.003 0.000 1.086 51 L CA 1.089 55.963 54.840 0.057 0.000 0.760 51 L CB -0.711 41.386 42.059 0.063 0.000 0.910 51 L HN -0.083 nan 8.230 nan 0.000 0.437 52 V N -0.102 119.828 119.914 0.027 0.000 2.287 52 V HA -0.312 3.808 4.120 0.000 0.000 0.248 52 V C 2.523 178.553 176.094 -0.106 0.000 1.053 52 V CA 2.177 64.469 62.300 -0.013 0.000 1.027 52 V CB -0.584 31.267 31.823 0.047 0.000 0.646 52 V HN 0.434 nan 8.190 nan 0.000 0.447 53 L N -0.656 120.484 121.223 -0.138 0.000 2.395 53 L HA -0.025 4.315 4.340 0.000 0.000 0.218 53 L C 2.604 179.381 176.870 -0.156 0.000 1.130 53 L CA 0.789 55.526 54.840 -0.172 0.000 0.826 53 L CB -0.528 41.408 42.059 -0.205 0.000 0.941 53 L HN 0.256 nan 8.230 nan 0.000 0.451 54 R N 0.470 120.809 120.500 -0.269 0.000 2.091 54 R HA -0.183 4.157 4.340 0.000 0.000 0.238 54 R C 0.903 177.005 176.300 -0.329 0.000 1.136 54 R CA 1.917 57.637 56.100 -0.633 0.000 0.959 54 R CB 0.070 29.927 30.300 -0.740 0.000 0.856 54 R HN 0.345 nan 8.270 nan 0.000 0.437 55 D N -0.809 119.465 120.400 -0.210 0.000 2.441 55 D HA 0.130 4.770 4.640 0.000 0.000 0.210 55 D C -0.407 175.814 176.300 -0.132 0.000 1.102 55 D CA 0.176 54.086 54.000 -0.149 0.000 0.840 55 D CB 0.422 41.157 40.800 -0.109 0.000 0.990 55 D HN 0.166 nan 8.370 nan 0.000 0.505 56 N N -0.104 118.507 118.700 -0.150 0.000 2.249 56 N HA 0.144 4.884 4.740 0.000 0.000 0.296 56 N C 0.523 175.897 175.510 -0.225 0.000 1.051 56 N CA -0.173 52.786 53.050 -0.152 0.000 0.815 56 N CB 2.492 40.911 38.487 -0.112 0.000 1.487 56 N HN -0.288 nan 8.380 nan 0.000 0.475 57 T N 0.814 115.185 114.554 -0.306 0.000 2.746 57 T HA 0.041 4.391 4.350 0.000 0.000 0.267 57 T C 0.326 174.543 174.700 -0.804 0.000 1.039 57 T CA 1.502 63.249 62.100 -0.589 0.000 1.142 57 T CB -0.064 68.362 68.868 -0.737 0.000 0.866 57 T HN 0.395 nan 8.240 nan 0.000 0.444 58 F N -1.202 118.693 119.950 -0.093 0.000 2.598 58 F HA 0.500 5.027 4.527 0.000 0.000 0.327 58 F C 1.195 176.917 175.800 -0.130 0.000 1.057 58 F CA -1.185 56.784 58.000 -0.052 0.000 0.957 58 F CB 1.238 40.232 39.000 -0.011 0.000 1.278 58 F HN -0.206 nan 8.300 nan 0.000 0.484 59 I N 0.684 121.276 120.570 0.037 0.000 2.226 59 I HA -0.177 3.993 4.170 0.000 0.000 0.245 59 I C 1.262 177.346 176.117 -0.054 0.000 1.100 59 I CA 1.196 62.381 61.300 -0.191 0.000 1.374 59 I CB -0.230 37.535 38.000 -0.392 0.000 1.057 59 I HN 0.318 nan 8.210 nan 0.000 0.413 60 V N 0.305 120.232 119.914 0.021 0.000 3.331 60 V HA 0.128 4.248 4.120 0.000 0.000 0.332 60 V C 0.736 176.798 176.094 -0.053 0.000 1.341 60 V CA 0.113 62.395 62.300 -0.031 0.000 1.218 60 V CB -0.566 31.197 31.823 -0.099 0.000 1.152 60 V HN 0.493 nan 8.190 nan 0.000 0.445 61 S N 1.046 116.750 115.700 0.007 0.000 3.749 61 S HA -0.155 4.315 4.470 0.000 0.000 0.348 61 S C 0.636 175.259 174.600 0.037 0.000 1.045 61 S CA 0.957 59.158 58.200 0.002 0.000 1.051 61 S CB -1.567 61.613 63.200 -0.034 0.000 0.898 61 S HN 0.959 nan 8.310 nan 0.000 0.472 62 T N -1.501 113.125 114.554 0.119 0.000 2.936 62 T HA 0.735 5.085 4.350 0.000 0.000 0.282 62 T C 1.165 175.961 174.700 0.160 0.000 1.003 62 T CA -1.132 61.058 62.100 0.150 0.000 1.005 62 T CB 1.081 70.068 68.868 0.199 0.000 1.097 62 T HN 0.116 nan 8.240 nan 0.000 0.532 63 L N -0.365 120.877 121.223 0.032 0.000 2.554 63 L HA 0.256 4.596 4.340 0.000 0.000 0.226 63 L C -0.429 176.146 176.870 -0.492 0.000 1.137 63 L CA 0.400 55.097 54.840 -0.238 0.000 0.863 63 L CB -0.370 41.414 42.059 -0.458 0.000 0.985 63 L HN 0.607 nan 8.230 nan 0.000 0.451 64 Y N -1.891 118.433 120.300 0.039 0.000 2.571 64 Y HA 0.406 4.956 4.550 0.000 0.000 0.341 64 Y C -2.375 173.070 175.900 -0.757 0.000 1.076 64 Y CA -2.833 55.091 58.100 -0.293 0.000 1.029 64 Y CB 1.076 39.454 38.460 -0.136 0.000 1.308 64 Y HN -0.273 nan 8.280 nan 0.000 0.461 65 P HA 0.076 nan 4.420 nan 0.000 0.269 65 P C -0.299 176.841 177.300 -0.265 0.000 1.209 65 P CA 0.064 62.676 63.100 -0.813 0.000 0.776 65 P CB 0.877 32.231 31.700 -0.576 0.000 0.876 66 T N -2.537 111.955 114.554 -0.104 0.000 2.905 66 T HA 0.313 4.663 4.350 0.000 0.000 0.283 66 T C 1.422 176.127 174.700 0.009 0.000 1.031 66 T CA -0.126 61.978 62.100 0.007 0.000 1.002 66 T CB 0.569 69.543 68.868 0.176 0.000 1.200 66 T HN 0.316 nan 8.240 nan 0.000 0.560 67 S N -0.239 115.478 115.700 0.028 0.000 2.419 67 S HA -0.117 4.353 4.470 0.000 0.000 0.233 67 S C 1.846 176.493 174.600 0.077 0.000 1.016 67 S CA 1.418 59.600 58.200 -0.030 0.000 0.974 67 S CB -1.504 61.734 63.200 0.064 0.000 0.786 67 S HN 0.783 nan 8.310 nan 0.000 0.492 68 T N 2.670 117.360 114.554 0.227 0.000 2.720 68 T HA -0.126 4.224 4.350 0.000 0.000 0.268 68 T C 1.450 176.275 174.700 0.207 0.000 1.037 68 T CA 1.638 63.899 62.100 0.268 0.000 1.144 68 T CB -0.614 68.402 68.868 0.247 0.000 0.864 68 T HN 0.504 nan 8.240 nan 0.000 0.444 69 D N 0.762 121.280 120.400 0.197 0.000 2.123 69 D HA -0.078 4.562 4.640 0.000 0.000 0.196 69 D C 2.267 178.753 176.300 0.309 0.000 0.992 69 D CA 0.988 55.201 54.000 0.355 0.000 0.833 69 D CB -0.173 40.824 40.800 0.328 0.000 0.954 69 D HN 0.240 nan 8.370 nan 0.000 0.455 70 V N 0.785 120.754 119.914 0.092 0.000 2.358 70 V HA -0.215 3.905 4.120 0.000 0.000 0.246 70 V C 2.027 178.188 176.094 0.111 0.000 1.047 70 V CA 1.651 63.967 62.300 0.027 0.000 1.035 70 V CB -0.703 31.027 31.823 -0.154 0.000 0.658 70 V HN 0.222 nan 8.190 nan 0.000 0.452 71 H N -0.644 118.541 119.070 0.191 0.000 2.326 71 H HA -0.091 4.465 4.556 0.000 0.000 0.301 71 H C 2.266 177.703 175.328 0.182 0.000 1.081 71 H CA 1.584 57.730 56.048 0.163 0.000 1.334 71 H CB -0.149 29.697 29.762 0.140 0.000 1.385 71 H HN 0.212 nan 8.280 nan 0.000 0.504 72 V N 0.822 120.938 119.914 0.337 0.000 2.287 72 V HA -0.281 3.839 4.120 0.000 0.000 0.248 72 V C 2.112 178.439 176.094 0.388 0.000 1.053 72 V CA 1.897 64.367 62.300 0.282 0.000 1.027 72 V CB -0.681 31.195 31.823 0.088 0.000 0.646 72 V HN 0.348 nan 8.190 nan 0.000 0.447 73 F N 1.303 121.449 119.950 0.327 0.000 2.126 73 F HA -0.235 4.292 4.527 0.000 0.000 0.299 73 F C 2.465 178.297 175.800 0.054 0.000 1.096 73 F CA 2.334 60.396 58.000 0.104 0.000 1.255 73 F CB -0.339 38.526 39.000 -0.226 0.000 0.997 73 F HN 0.239 nan 8.300 nan 0.000 0.479 74 E N -0.380 119.812 120.200 -0.013 0.000 2.118 74 E HA -0.174 4.176 4.350 0.000 0.000 0.195 74 E C 2.076 178.609 176.600 -0.111 0.000 0.992 74 E CA 1.611 57.941 56.400 -0.117 0.000 0.804 74 E CB -0.102 29.635 29.700 0.062 0.000 0.741 74 E HN 0.359 nan 8.360 nan 0.000 0.458 75 V N 0.458 120.367 119.914 -0.007 0.000 2.446 75 V HA -0.080 4.040 4.120 0.000 0.000 0.244 75 V C 2.292 178.374 176.094 -0.019 0.000 1.039 75 V CA 1.405 63.709 62.300 0.007 0.000 1.045 75 V CB -0.332 31.534 31.823 0.072 0.000 0.681 75 V HN 0.392 nan 8.190 nan 0.000 0.459 76 A N 0.143 122.971 122.820 0.014 0.000 1.933 76 A HA -0.170 4.150 4.320 0.000 0.000 0.218 76 A C 2.136 179.688 177.584 -0.053 0.000 1.175 76 A CA 1.988 54.047 52.037 0.038 0.000 0.628 76 A CB -0.537 18.598 19.000 0.224 0.000 0.814 76 A HN 0.431 nan 8.150 nan 0.000 0.444 77 L N 0.896 121.983 121.223 -0.226 0.000 1.955 77 L HA -0.068 4.272 4.340 0.000 0.000 0.213 77 L C -0.608 176.168 176.870 -0.156 0.000 1.072 77 L CA 2.808 57.479 54.840 -0.282 0.000 0.755 77 L CB -1.326 40.323 42.059 -0.684 0.000 0.888 77 L HN 0.212 nan 8.230 nan 0.000 0.432 78 P HA -0.191 nan 4.420 nan 0.000 0.216 78 P C 2.129 179.399 177.300 -0.051 0.000 1.150 78 P CA 1.359 64.409 63.100 -0.084 0.000 0.837 78 P CB -0.161 31.494 31.700 -0.075 0.000 0.786 79 L N -0.213 120.980 121.223 -0.050 0.000 1.989 79 L HA -0.151 4.189 4.340 0.000 0.000 0.211 79 L C 2.462 179.303 176.870 -0.049 0.000 1.071 79 L CA 1.922 56.740 54.840 -0.038 0.000 0.749 79 L CB -1.217 40.823 42.059 -0.031 0.000 0.890 79 L HN -0.188 nan 8.230 nan 0.000 0.431 80 I N -0.474 120.059 120.570 -0.061 0.000 2.286 80 I HA -0.279 3.891 4.170 0.000 0.000 0.248 80 I C 2.451 178.567 176.117 -0.003 0.000 1.115 80 I CA 1.320 62.584 61.300 -0.060 0.000 1.392 80 I CB -1.101 36.872 38.000 -0.045 0.000 1.065 80 I HN 0.379 nan 8.210 nan 0.000 0.418 81 K N 0.589 120.989 120.400 -0.000 0.000 2.063 81 K HA -0.205 4.115 4.320 0.000 0.000 0.208 81 K C 1.715 178.322 176.600 0.012 0.000 1.048 81 K CA 1.577 57.874 56.287 0.017 0.000 0.928 81 K CB -0.152 32.349 32.500 0.001 0.000 0.713 81 K HN 0.295 nan 8.250 nan 0.000 0.442 82 D N 1.026 121.424 120.400 -0.002 0.000 2.117 82 D HA -0.110 4.530 4.640 0.000 0.000 0.198 82 D C 2.015 178.318 176.300 0.005 0.000 0.982 82 D CA 0.883 54.883 54.000 0.000 0.000 0.828 82 D CB -0.191 40.606 40.800 -0.004 0.000 0.967 82 D HN 0.115 nan 8.370 nan 0.000 0.464 83 L N 0.394 121.618 121.223 0.003 0.000 2.042 83 L HA -0.165 4.175 4.340 0.000 0.000 0.210 83 L C 2.580 179.464 176.870 0.022 0.000 1.076 83 L CA 0.685 55.536 54.840 0.017 0.000 0.749 83 L CB -0.483 41.584 42.059 0.013 0.000 0.893 83 L HN -0.050 nan 8.230 nan 0.000 0.432 84 V N 0.211 120.140 119.914 0.025 0.000 2.287 84 V HA -0.325 3.795 4.120 0.000 0.000 0.248 84 V C 2.774 178.863 176.094 -0.008 0.000 1.053 84 V CA 1.919 64.221 62.300 0.004 0.000 1.027 84 V CB -0.903 30.955 31.823 0.059 0.000 0.646 84 V HN 0.507 nan 8.190 nan 0.000 0.447 85 A N 0.404 123.229 122.820 0.008 0.000 1.972 85 A HA -0.175 4.145 4.320 0.000 0.000 0.219 85 A C 2.302 179.885 177.584 -0.002 0.000 1.169 85 A CA 2.195 54.235 52.037 0.004 0.000 0.635 85 A CB -0.494 18.511 19.000 0.008 0.000 0.810 85 A HN 0.716 nan 8.150 nan 0.000 0.446 86 S N -1.243 114.456 115.700 -0.001 0.000 2.557 86 S HA 0.255 4.725 4.470 0.000 0.000 0.223 86 S C 0.690 175.288 174.600 -0.004 0.000 0.969 86 S CA 0.416 58.616 58.200 -0.001 0.000 0.927 86 S CB -0.475 62.728 63.200 0.005 0.000 0.806 86 S HN 0.389 nan 8.310 nan 0.000 0.489 87 S N 1.681 117.373 115.700 -0.014 0.000 2.560 87 S HA 0.182 4.653 4.470 0.000 0.000 0.284 87 S C 1.130 175.713 174.600 -0.028 0.000 1.327 87 S CA -0.424 57.761 58.200 -0.024 0.000 1.055 87 S CB 0.404 63.568 63.200 -0.060 0.000 0.868 87 S HN 0.312 nan 8.310 nan 0.000 0.506 88 K N 2.422 122.808 120.400 -0.023 0.000 2.366 88 K HA 0.110 4.430 4.320 0.000 0.000 0.198 88 K C -0.082 176.497 176.600 -0.035 0.000 1.044 88 K CA 0.566 56.840 56.287 -0.023 0.000 0.973 88 K CB -0.346 32.145 32.500 -0.015 0.000 0.767 88 K HN 0.718 nan 8.250 nan 0.000 0.475 89 D N -0.700 119.669 120.400 -0.052 0.000 2.354 89 D HA 0.091 4.731 4.640 0.000 0.000 0.230 89 D C 0.612 176.838 176.300 -0.123 0.000 1.361 89 D CA -0.170 53.789 54.000 -0.069 0.000 0.992 89 D CB 1.114 41.884 40.800 -0.050 0.000 1.409 89 D HN -0.335 nan 8.370 nan 0.000 0.573 90 V N 4.012 123.822 119.914 -0.174 0.000 2.392 90 V HA -0.214 3.906 4.120 0.000 0.000 0.249 90 V C 2.440 178.237 176.094 -0.496 0.000 1.059 90 V CA 1.887 63.966 62.300 -0.368 0.000 1.051 90 V CB -0.392 31.207 31.823 -0.374 0.000 0.658 90 V HN 0.586 nan 8.190 nan 0.000 0.455 91 K N 0.180 120.438 120.400 -0.237 0.000 2.063 91 K HA -0.200 4.120 4.320 0.000 0.000 0.208 91 K C 2.323 178.892 176.600 -0.051 0.000 1.048 91 K CA 1.971 58.213 56.287 -0.075 0.000 0.928 91 K CB -0.238 32.264 32.500 0.004 0.000 0.713 91 K HN 0.456 nan 8.250 nan 0.000 0.442 92 S N 0.077 115.731 115.700 -0.076 0.000 2.382 92 S HA -0.116 4.354 4.470 0.000 0.000 0.228 92 S C 1.842 176.398 174.600 -0.072 0.000 1.027 92 S CA 1.732 59.895 58.200 -0.061 0.000 0.991 92 S CB -0.384 62.782 63.200 -0.058 0.000 0.823 92 S HN 0.468 nan 8.310 nan 0.000 0.469 93 T N 1.453 115.954 114.554 -0.088 0.000 2.674 93 T HA -0.107 4.243 4.350 0.000 0.000 0.265 93 T C 1.526 176.296 174.700 0.117 0.000 1.039 93 T CA 1.415 63.512 62.100 -0.006 0.000 1.150 93 T CB -0.549 68.305 68.868 -0.023 0.000 0.864 93 T HN 0.337 nan 8.240 nan 0.000 0.427 94 Y N 1.914 122.255 120.300 0.069 0.000 2.151 94 Y HA -0.142 4.408 4.550 0.000 0.000 0.284 94 Y C 3.009 178.909 175.900 -0.000 0.000 1.166 94 Y CA 0.598 58.735 58.100 0.060 0.000 1.163 94 Y CB -1.662 36.819 38.460 0.036 0.000 0.974 94 Y HN 0.208 nan 8.280 nan 0.000 0.511 95 T N -1.119 113.508 114.554 0.121 0.000 2.915 95 T HA -0.116 4.234 4.350 0.000 0.000 0.269 95 T C 1.808 176.450 174.700 -0.097 0.000 1.071 95 T CA 1.761 63.865 62.100 0.006 0.000 1.132 95 T CB -0.329 68.536 68.868 -0.005 0.000 0.878 95 T HN 0.354 nan 8.240 nan 0.000 0.479 96 T N 0.372 114.812 114.554 -0.190 0.000 3.023 96 T HA 0.051 4.401 4.350 0.000 0.000 0.266 96 T C 0.348 174.697 174.700 -0.585 0.000 1.093 96 T CA 0.685 62.523 62.100 -0.437 0.000 1.129 96 T CB -0.142 68.340 68.868 -0.643 0.000 0.899 96 T HN 0.530 nan 8.240 nan 0.000 0.491 97 Y N 0.382 120.686 120.300 0.007 0.000 2.634 97 Y HA 0.392 4.942 4.550 0.000 0.000 0.292 97 Y C 1.576 177.441 175.900 -0.059 0.000 0.996 97 Y CA -0.971 57.132 58.100 0.005 0.000 1.165 97 Y CB 0.196 38.698 38.460 0.070 0.000 1.194 97 Y HN -0.072 nan 8.280 nan 0.000 0.585 98 R N -0.269 120.144 120.500 -0.144 0.000 2.103 98 R HA -0.172 4.168 4.340 0.000 0.000 0.242 98 R C 1.056 177.233 176.300 -0.206 0.000 1.142 98 R CA 1.747 57.700 56.100 -0.246 0.000 0.960 98 R CB -0.238 29.782 30.300 -0.467 0.000 0.858 98 R HN 0.549 nan 8.270 nan 0.000 0.439 99 H N 0.329 119.463 119.070 0.107 0.000 2.415 99 H HA 0.067 4.623 4.556 0.000 0.000 0.297 99 H C 2.300 177.701 175.328 0.120 0.000 1.048 99 H CA 0.815 56.908 56.048 0.076 0.000 1.365 99 H CB -0.218 29.559 29.762 0.025 0.000 1.421 99 H HN 0.165 nan 8.280 nan 0.000 0.533 100 I N 0.988 121.690 120.570 0.220 0.000 2.264 100 I HA -0.255 3.915 4.170 0.000 0.000 0.248 100 I C 2.294 178.621 176.117 0.350 0.000 1.111 100 I CA 1.069 62.534 61.300 0.275 0.000 1.382 100 I CB -0.263 37.870 38.000 0.222 0.000 1.060 100 I HN 0.105 nan 8.210 nan 0.000 0.418 101 L N 0.147 121.508 121.223 0.230 0.000 2.109 101 L HA -0.148 4.192 4.340 0.000 0.000 0.207 101 L C 2.771 179.741 176.870 0.168 0.000 1.086 101 L CA 0.924 55.873 54.840 0.181 0.000 0.760 101 L CB -0.600 41.518 42.059 0.099 0.000 0.910 101 L HN 0.233 nan 8.230 nan 0.000 0.437 102 R N 0.018 120.618 120.500 0.166 0.000 2.096 102 R HA -0.270 4.070 4.340 0.000 0.000 0.240 102 R C 2.279 178.715 176.300 0.228 0.000 1.139 102 R CA 2.428 58.622 56.100 0.157 0.000 0.952 102 R CB -0.528 29.859 30.300 0.144 0.000 0.854 102 R HN 0.471 nan 8.270 nan 0.000 0.436 103 W N 0.892 122.229 121.300 0.061 0.000 2.418 103 W HA -0.014 4.646 4.660 0.000 0.000 0.292 103 W C 1.654 178.254 176.519 0.135 0.000 1.213 103 W CA 0.880 58.266 57.345 0.069 0.000 1.283 103 W CB -0.128 29.347 29.460 0.025 0.000 1.119 103 W HN 0.026 nan 8.180 nan 0.000 0.542 104 I N 0.844 121.533 120.570 0.198 0.000 2.163 104 I HA -0.330 3.840 4.170 0.000 0.000 0.243 104 I C 2.353 178.482 176.117 0.021 0.000 1.085 104 I CA 2.006 63.358 61.300 0.087 0.000 1.347 104 I CB -0.732 37.420 38.000 0.253 0.000 1.044 104 I HN -0.015 nan 8.210 nan 0.000 0.408 105 D N 0.352 120.790 120.400 0.062 0.000 2.106 105 D HA -0.290 4.350 4.640 0.000 0.000 0.191 105 D C 2.078 178.360 176.300 -0.031 0.000 0.997 105 D CA 1.684 55.698 54.000 0.024 0.000 0.834 105 D CB -0.303 40.523 40.800 0.044 0.000 0.956 105 D HN 0.366 nan 8.370 nan 0.000 0.448 106 Y N 0.226 120.453 120.300 -0.122 0.000 2.070 106 Y HA -0.244 4.306 4.550 0.000 0.000 0.280 106 Y C 2.391 178.117 175.900 -0.290 0.000 1.148 106 Y CA 2.052 60.067 58.100 -0.141 0.000 1.125 106 Y CB -0.244 38.173 38.460 -0.072 0.000 0.975 106 Y HN -0.047 nan 8.280 nan 0.000 0.492 107 M N 0.544 119.930 119.600 -0.357 0.000 2.175 107 M HA -0.225 4.255 4.480 0.000 0.000 0.264 107 M C 2.193 178.003 176.300 -0.817 0.000 1.063 107 M CA 2.004 56.810 55.300 -0.824 0.000 1.119 107 M CB -1.405 30.148 32.600 -1.745 0.000 1.377 107 M HN 0.603 nan 8.290 nan 0.000 0.415 108 Q N -0.571 118.934 119.800 -0.492 0.000 2.230 108 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 108 Q C 1.331 177.252 176.000 -0.133 0.000 0.963 108 Q CA 1.197 56.941 55.803 -0.099 0.000 0.866 108 Q CB -0.356 28.476 28.738 0.158 0.000 0.931 108 Q HN 0.413 nan 8.270 nan 0.000 0.452 109 N N 1.164 119.742 118.700 -0.203 0.000 2.173 109 N HA -0.082 4.658 4.740 0.000 0.000 0.184 109 N C 1.784 177.147 175.510 -0.244 0.000 1.025 109 N CA 0.819 53.751 53.050 -0.198 0.000 0.852 109 N CB -0.346 38.015 38.487 -0.211 0.000 0.998 109 N HN 0.191 nan 8.380 nan 0.000 0.427 110 L N 1.130 122.134 121.223 -0.365 0.000 2.013 110 L HA -0.069 4.271 4.340 0.000 0.000 0.212 110 L C 1.582 178.327 176.870 -0.209 0.000 1.073 110 L CA 1.625 56.268 54.840 -0.328 0.000 0.753 110 L CB -0.414 41.416 42.059 -0.382 0.000 0.890 110 L HN 0.132 nan 8.230 nan 0.000 0.432 111 L N -0.785 120.314 121.223 -0.205 0.000 2.592 111 L HA 0.115 4.455 4.340 0.000 0.000 0.227 111 L C 0.340 177.170 176.870 -0.067 0.000 1.127 111 L CA -0.051 54.715 54.840 -0.123 0.000 0.884 111 L CB -0.418 41.575 42.059 -0.110 0.000 1.065 111 L HN 0.292 nan 8.230 nan 0.000 0.457 112 E N 0.305 120.458 120.200 -0.078 0.000 2.210 112 E HA -0.182 4.168 4.350 0.000 0.000 0.201 112 E C -0.204 176.389 176.600 -0.013 0.000 1.339 112 E CA -0.155 56.217 56.400 -0.047 0.000 0.699 112 E CB -1.203 28.470 29.700 -0.045 0.000 1.126 112 E HN 0.135 nan 8.360 nan 0.000 0.355 113 V N 1.753 121.673 119.914 0.011 0.000 2.740 113 V HA 0.001 4.121 4.120 0.000 0.000 0.303 113 V C 1.148 177.253 176.094 0.018 0.000 1.054 113 V CA 0.562 62.887 62.300 0.042 0.000 1.106 113 V CB 1.464 33.349 31.823 0.103 0.000 0.957 113 V HN 0.527 nan 8.190 nan 0.000 0.486 114 S N 3.552 119.260 115.700 0.013 0.000 2.563 114 S HA 0.015 4.486 4.470 0.000 0.000 0.284 114 S C 1.376 175.979 174.600 0.005 0.000 1.331 114 S CA 0.076 58.279 58.200 0.005 0.000 1.047 114 S CB 0.710 63.912 63.200 0.003 0.000 0.859 114 S HN 0.766 nan 8.310 nan 0.000 0.514 115 S N 1.790 117.491 115.700 0.001 0.000 2.381 115 S HA -0.228 4.242 4.470 0.000 0.000 0.230 115 S C 2.097 176.700 174.600 0.005 0.000 1.052 115 S CA 2.012 60.213 58.200 0.002 0.000 1.068 115 S CB -1.289 61.911 63.200 0.000 0.000 0.918 115 S HN 0.997 nan 8.310 nan 0.000 0.448 116 T N 1.161 115.717 114.554 0.004 0.000 2.821 116 T HA -0.126 4.224 4.350 0.000 0.000 0.267 116 T C 1.214 175.915 174.700 0.003 0.000 1.046 116 T CA 1.501 63.603 62.100 0.004 0.000 1.139 116 T CB -0.426 68.443 68.868 0.002 0.000 0.871 116 T HN 0.260 nan 8.240 nan 0.000 0.454 117 D N 0.638 121.038 120.400 0.001 0.000 2.348 117 D HA 0.137 4.777 4.640 0.000 0.000 0.211 117 D C 0.797 177.094 176.300 -0.004 0.000 0.998 117 D CA 0.264 54.259 54.000 -0.008 0.000 0.873 117 D CB 0.075 40.867 40.800 -0.013 0.000 0.925 117 D HN 0.504 nan 8.370 nan 0.000 0.524 118 K N 0.695 121.103 120.400 0.013 0.000 2.380 118 K HA 0.117 4.437 4.320 0.000 0.000 0.267 118 K C 0.034 176.649 176.600 0.024 0.000 0.990 118 K CA -0.512 55.791 56.287 0.028 0.000 0.946 118 K CB 0.954 33.470 32.500 0.026 0.000 0.937 118 K HN -0.058 nan 8.250 nan 0.000 0.491 119 L N 1.967 123.212 121.223 0.037 0.000 2.276 119 L HA 0.155 4.495 4.340 0.000 0.000 0.286 119 L C -0.077 176.815 176.870 0.038 0.000 1.061 119 L CA 0.444 55.312 54.840 0.046 0.000 0.807 119 L CB 0.548 42.644 42.059 0.062 0.000 1.177 119 L HN 0.733 nan 8.230 nan 0.000 0.429 120 E N 4.632 124.858 120.200 0.043 0.000 2.415 120 E HA 0.399 4.750 4.350 0.000 0.000 0.260 120 E C 0.171 176.760 176.600 -0.018 0.000 1.016 120 E CA 0.393 56.808 56.400 0.024 0.000 0.924 120 E CB -0.158 29.572 29.700 0.051 0.000 0.961 120 E HN 1.136 nan 8.360 nan 0.000 0.459 121 I N 1.915 122.451 120.570 -0.058 0.000 2.227 121 I HA 0.544 4.714 4.170 0.000 0.000 0.297 121 I C 1.096 177.111 176.117 -0.170 0.000 1.173 121 I CA 0.283 61.493 61.300 -0.149 0.000 1.356 121 I CB -1.879 36.062 38.000 -0.098 0.000 1.485 121 I HN 1.328 nan 8.210 nan 0.000 0.604 122 N N 0.000 118.559 118.700 -0.235 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 122 N CB 0.000 38.414 38.487 -0.122 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667