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 1lqy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MITMKDIIKE GHPTLRKVAE PVPLPPSEED KRILQSLLDY VKMSQDPELA DATA SEQUENCE AKYGLRPGIG LAAPQINVSK RMIAVHVTDE NGTLYSYALF NPKIVSHSVQ DATA SEQUENCE QCYLTTGEGC LSVDRDVPGY VLRYARITVT GTTLDGEEVT LRLKGLPAIV DATA SEQUENCE FQHEIDHLNG IMFYDRINPA DPFQVPDGAI PIGR 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.146 0.000 1.302 2 I N 2.191 122.788 120.570 0.044 0.000 2.638 2 I HA 0.714 4.881 4.170 -0.004 0.000 0.286 2 I C 0.896 177.121 176.117 0.179 0.000 1.088 2 I CA 0.147 61.483 61.300 0.061 0.000 1.397 2 I CB 1.389 39.384 38.000 -0.008 0.000 1.414 2 I HN 0.846 nan 8.210 nan 0.000 0.566 3 T N 1.794 116.419 114.554 0.119 0.000 2.831 3 T HA 0.327 4.675 4.350 -0.004 0.000 0.287 3 T C 0.752 175.527 174.700 0.125 0.000 1.070 3 T CA -0.915 61.297 62.100 0.187 0.000 1.010 3 T CB 1.300 70.243 68.868 0.125 0.000 1.264 3 T HN 0.344 nan 8.240 nan 0.000 0.532 4 M N 0.726 120.412 119.600 0.143 0.000 2.346 4 M HA -0.030 4.447 4.480 -0.004 0.000 0.263 4 M C 1.985 178.303 176.300 0.030 0.000 1.064 4 M CA 1.696 57.044 55.300 0.080 0.000 1.083 4 M CB -1.350 31.306 32.600 0.092 0.000 1.399 4 M HN 0.894 nan 8.290 nan 0.000 0.435 5 K N -0.990 119.430 120.400 0.034 0.000 2.486 5 K HA -0.069 4.248 4.320 -0.004 0.000 0.194 5 K C 0.638 177.234 176.600 -0.006 0.000 1.033 5 K CA 1.012 57.310 56.287 0.017 0.000 1.004 5 K CB -0.016 32.499 32.500 0.025 0.000 0.798 5 K HN 0.198 nan 8.250 nan 0.000 0.495 6 D N 0.706 121.090 120.400 -0.027 0.000 2.367 6 D HA 0.061 4.699 4.640 -0.004 0.000 0.207 6 D C 0.097 176.335 176.300 -0.103 0.000 1.034 6 D CA 0.120 54.084 54.000 -0.060 0.000 0.861 6 D CB 0.404 41.163 40.800 -0.069 0.000 0.943 6 D HN 0.174 nan 8.370 nan 0.000 0.515 7 I N 3.481 123.990 120.570 -0.103 0.000 2.337 7 I HA 0.150 4.318 4.170 -0.004 0.000 0.291 7 I C 0.988 177.047 176.117 -0.097 0.000 1.046 7 I CA -0.695 60.527 61.300 -0.131 0.000 1.324 7 I CB 0.199 38.124 38.000 -0.125 0.000 1.409 7 I HN -0.075 nan 8.210 nan 0.000 0.494 8 I N 4.948 125.433 120.570 -0.141 0.000 2.764 8 I HA 0.398 4.566 4.170 -0.004 0.000 0.294 8 I C 0.073 176.161 176.117 -0.049 0.000 1.045 8 I CA -0.677 60.548 61.300 -0.124 0.000 1.340 8 I CB 0.781 38.580 38.000 -0.335 0.000 1.436 8 I HN 0.299 nan 8.210 nan 0.000 0.567 9 K N 3.162 123.579 120.400 0.028 0.000 2.166 9 K HA 0.256 4.573 4.320 -0.004 0.000 0.245 9 K C -0.498 176.164 176.600 0.104 0.000 0.967 9 K CA -0.662 55.665 56.287 0.066 0.000 0.863 9 K CB 1.247 33.789 32.500 0.071 0.000 1.107 9 K HN 0.841 nan 8.250 nan 0.000 0.436 10 E N -0.137 120.134 120.200 0.117 0.000 2.608 10 E HA 0.041 4.388 4.350 -0.004 0.000 0.259 10 E C 0.406 177.072 176.600 0.110 0.000 0.951 10 E CA 0.972 57.452 56.400 0.134 0.000 0.945 10 E CB 0.008 29.813 29.700 0.175 0.000 0.916 10 E HN 0.733 nan 8.360 nan 0.000 0.477 11 G N 3.024 111.888 108.800 0.107 0.000 2.352 11 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.204 11 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.204 11 G C 0.083 175.029 174.900 0.077 0.000 1.004 11 G CA 0.089 45.233 45.100 0.072 0.000 0.648 11 G HN 0.835 nan 8.290 nan 0.000 0.491 12 H N 3.074 122.157 119.070 0.021 0.000 2.848 12 H HA 0.305 4.858 4.556 -0.004 0.000 0.317 12 H C -1.154 174.181 175.328 0.011 0.000 1.046 12 H CA -0.563 55.492 56.048 0.012 0.000 1.470 12 H CB 1.639 31.404 29.762 0.006 0.000 1.483 12 H HN 0.088 nan 8.280 nan 0.000 0.548 13 P HA -0.122 nan 4.420 nan 0.000 0.218 13 P C 1.362 178.759 177.300 0.161 0.000 1.146 13 P CA 1.308 64.449 63.100 0.068 0.000 0.813 13 P CB 0.265 31.950 31.700 -0.025 0.000 0.778 14 T N -0.389 114.378 114.554 0.355 0.000 2.833 14 T HA -0.085 4.262 4.350 -0.004 0.000 0.269 14 T C 1.548 176.300 174.700 0.087 0.000 1.054 14 T CA 0.932 63.141 62.100 0.183 0.000 1.135 14 T CB -0.746 68.187 68.868 0.108 0.000 0.869 14 T HN 0.135 nan 8.240 nan 0.000 0.466 15 L N 0.146 121.427 121.223 0.098 0.000 2.456 15 L HA 0.051 4.388 4.340 -0.004 0.000 0.224 15 L C 2.264 179.172 176.870 0.063 0.000 1.148 15 L CA 0.701 55.579 54.840 0.063 0.000 0.825 15 L CB -0.195 41.905 42.059 0.070 0.000 0.937 15 L HN 0.006 nan 8.230 nan 0.000 0.450 16 R N -0.207 120.327 120.500 0.058 0.000 2.437 16 R HA 0.225 4.563 4.340 -0.004 0.000 0.257 16 R C 0.205 176.522 176.300 0.028 0.000 0.927 16 R CA 0.045 56.165 56.100 0.033 0.000 1.078 16 R CB 0.187 30.505 30.300 0.030 0.000 1.161 16 R HN 0.274 nan 8.270 nan 0.000 0.529 17 K N 0.390 120.812 120.400 0.036 0.000 2.090 17 K HA 0.329 4.646 4.320 -0.004 0.000 0.250 17 K C -0.234 176.382 176.600 0.026 0.000 1.004 17 K CA -0.509 55.796 56.287 0.030 0.000 0.919 17 K CB 1.641 34.163 32.500 0.036 0.000 1.045 17 K HN -0.273 nan 8.250 nan 0.000 0.471 18 V N 2.274 122.202 119.914 0.023 0.000 2.364 18 V HA 0.200 4.317 4.120 -0.004 0.000 0.272 18 V C 0.133 176.243 176.094 0.027 0.000 1.036 18 V CA -0.699 61.615 62.300 0.023 0.000 0.880 18 V CB 0.889 32.724 31.823 0.019 0.000 0.991 18 V HN 0.876 nan 8.190 nan 0.000 0.460 19 A N 5.070 127.910 122.820 0.032 0.000 2.445 19 A HA 0.332 4.649 4.320 -0.004 0.000 0.242 19 A C 0.408 178.013 177.584 0.034 0.000 1.075 19 A CA -0.246 51.811 52.037 0.034 0.000 0.777 19 A CB 0.141 19.165 19.000 0.040 0.000 1.013 19 A HN 0.744 nan 8.150 nan 0.000 0.493 20 E N 1.734 121.953 120.200 0.032 0.000 2.316 20 E HA 0.267 4.614 4.350 -0.004 0.000 0.275 20 E C -2.265 174.356 176.600 0.036 0.000 1.029 20 E CA -1.665 54.752 56.400 0.029 0.000 0.871 20 E CB 0.424 30.138 29.700 0.022 0.000 1.022 20 E HN 0.351 nan 8.360 nan 0.000 0.418 21 P HA -0.027 nan 4.420 nan 0.000 0.269 21 P C -0.502 176.812 177.300 0.022 0.000 1.217 21 P CA -0.069 63.053 63.100 0.036 0.000 0.783 21 P CB 0.537 32.252 31.700 0.024 0.000 0.898 22 V N 4.141 124.066 119.914 0.018 0.000 2.394 22 V HA 0.275 4.393 4.120 -0.004 0.000 0.282 22 V C -1.995 174.033 176.094 -0.110 0.000 1.031 22 V CA -1.810 60.465 62.300 -0.042 0.000 0.881 22 V CB 0.912 32.704 31.823 -0.052 0.000 0.982 22 V HN 0.549 nan 8.190 nan 0.000 0.451 23 P HA 0.260 nan 4.420 nan 0.000 0.268 23 P C -0.872 176.324 177.300 -0.173 0.000 1.204 23 P CA 0.119 63.156 63.100 -0.105 0.000 0.768 23 P CB 0.506 32.161 31.700 -0.075 0.000 0.842 24 L N 4.361 125.499 121.223 -0.143 0.000 2.342 24 L HA 0.519 4.857 4.340 -0.004 0.000 0.271 24 L C -1.588 175.225 176.870 -0.095 0.000 1.008 24 L CA -2.133 52.609 54.840 -0.163 0.000 0.818 24 L CB 1.203 43.179 42.059 -0.139 0.000 1.296 24 L HN 0.320 nan 8.230 nan 0.000 0.427 25 P HA 0.218 nan 4.420 nan 0.000 0.269 25 P C -2.649 174.555 177.300 -0.160 0.000 1.209 25 P CA -0.880 62.157 63.100 -0.104 0.000 0.776 25 P CB -0.217 31.452 31.700 -0.051 0.000 0.876 26 P HA 0.030 nan 4.420 nan 0.000 0.272 26 P C 0.058 177.289 177.300 -0.115 0.000 1.223 26 P CA -0.197 62.730 63.100 -0.288 0.000 0.784 26 P CB 0.464 31.836 31.700 -0.548 0.000 0.923 27 S N 0.964 116.613 115.700 -0.085 0.000 2.593 27 S HA 0.075 4.543 4.470 -0.004 0.000 0.269 27 S C 1.204 175.808 174.600 0.006 0.000 1.334 27 S CA -0.436 57.745 58.200 -0.030 0.000 1.015 27 S CB 0.476 63.663 63.200 -0.021 0.000 0.912 27 S HN 0.408 nan 8.310 nan 0.000 0.541 28 E N 0.799 121.007 120.200 0.015 0.000 2.160 28 E HA -0.178 4.170 4.350 -0.004 0.000 0.195 28 E C 1.822 178.448 176.600 0.043 0.000 0.991 28 E CA 1.534 57.953 56.400 0.032 0.000 0.810 28 E CB -0.304 29.409 29.700 0.022 0.000 0.742 28 E HN 0.897 nan 8.360 nan 0.000 0.466 29 E N 1.230 121.450 120.200 0.033 0.000 2.106 29 E HA -0.147 4.200 4.350 -0.004 0.000 0.192 29 E C 1.423 178.062 176.600 0.065 0.000 0.984 29 E CA 1.272 57.695 56.400 0.038 0.000 0.806 29 E CB -0.036 29.679 29.700 0.024 0.000 0.750 29 E HN 0.059 nan 8.360 nan 0.000 0.458 30 D N 0.118 120.565 120.400 0.078 0.000 2.178 30 D HA -0.088 4.550 4.640 -0.004 0.000 0.202 30 D C 1.626 178.094 176.300 0.281 0.000 0.974 30 D CA 0.798 54.890 54.000 0.153 0.000 0.841 30 D CB -0.022 40.832 40.800 0.091 0.000 0.953 30 D HN 0.221 nan 8.370 nan 0.000 0.478 31 K N 0.445 120.995 120.400 0.250 0.000 2.057 31 K HA -0.077 4.240 4.320 -0.004 0.000 0.206 31 K C 2.181 178.861 176.600 0.133 0.000 1.050 31 K CA 0.499 56.955 56.287 0.282 0.000 0.935 31 K CB 0.025 32.644 32.500 0.198 0.000 0.715 31 K HN 0.007 nan 8.250 nan 0.000 0.439 32 R N 1.133 121.686 120.500 0.089 0.000 2.091 32 R HA -0.134 4.204 4.340 -0.004 0.000 0.238 32 R C 2.238 178.559 176.300 0.034 0.000 1.136 32 R CA 1.376 57.504 56.100 0.046 0.000 0.959 32 R CB -0.254 30.065 30.300 0.032 0.000 0.856 32 R HN 0.135 nan 8.270 nan 0.000 0.437 33 I N 0.561 121.162 120.570 0.050 0.000 2.202 33 I HA -0.295 3.872 4.170 -0.004 0.000 0.242 33 I C 2.317 178.435 176.117 0.001 0.000 1.091 33 I CA 0.704 62.020 61.300 0.027 0.000 1.368 33 I CB -0.256 37.769 38.000 0.043 0.000 1.058 33 I HN 0.223 nan 8.210 nan 0.000 0.410 34 L N 0.699 121.921 121.223 -0.003 0.000 2.012 34 L HA -0.268 4.070 4.340 -0.004 0.000 0.210 34 L C 2.513 179.324 176.870 -0.098 0.000 1.073 34 L CA 1.981 56.748 54.840 -0.122 0.000 0.748 34 L CB -0.886 40.944 42.059 -0.382 0.000 0.891 34 L HN 0.224 nan 8.230 nan 0.000 0.431 35 Q N -0.217 119.547 119.800 -0.060 0.000 2.112 35 Q HA -0.232 4.105 4.340 -0.004 0.000 0.206 35 Q C 2.430 178.412 176.000 -0.030 0.000 0.987 35 Q CA 2.527 58.305 55.803 -0.041 0.000 0.858 35 Q CB -0.610 28.119 28.738 -0.015 0.000 0.905 35 Q HN 0.758 nan 8.270 nan 0.000 0.420 36 S N -0.769 114.919 115.700 -0.020 0.000 2.399 36 S HA -0.133 4.335 4.470 -0.004 0.000 0.231 36 S C 1.896 176.500 174.600 0.007 0.000 1.022 36 S CA 1.202 59.396 58.200 -0.009 0.000 0.983 36 S CB -0.499 62.694 63.200 -0.012 0.000 0.803 36 S HN 0.476 nan 8.310 nan 0.000 0.480 37 L N 0.000 121.214 121.223 -0.016 0.000 2.027 37 L HA 0.020 4.357 4.340 -0.004 0.000 0.206 37 L C 2.679 179.567 176.870 0.030 0.000 1.074 37 L CA 1.098 55.933 54.840 -0.007 0.000 0.745 37 L CB -0.711 41.320 42.059 -0.046 0.000 0.898 37 L HN 0.328 nan 8.230 nan 0.000 0.433 38 L N 0.131 121.348 121.223 -0.010 0.000 2.046 38 L HA -0.228 4.109 4.340 -0.004 0.000 0.208 38 L C 2.070 178.917 176.870 -0.038 0.000 1.077 38 L CA 1.894 56.723 54.840 -0.019 0.000 0.747 38 L CB -0.702 41.336 42.059 -0.036 0.000 0.896 38 L HN 0.191 nan 8.230 nan 0.000 0.432 39 D N -1.706 118.676 120.400 -0.030 0.000 2.144 39 D HA -0.253 4.384 4.640 -0.004 0.000 0.199 39 D C 1.983 178.257 176.300 -0.043 0.000 0.984 39 D CA 1.532 55.500 54.000 -0.053 0.000 0.834 39 D CB -0.196 40.577 40.800 -0.044 0.000 0.955 39 D HN 0.544 nan 8.370 nan 0.000 0.465 40 Y N 1.114 121.364 120.300 -0.084 0.000 2.200 40 Y HA -0.185 4.364 4.550 -0.002 0.000 0.290 40 Y C 2.181 178.042 175.900 -0.065 0.000 1.137 40 Y CA 1.081 59.140 58.100 -0.068 0.000 1.163 40 Y CB -0.182 38.243 38.460 -0.058 0.000 0.988 40 Y HN -0.229 nan 8.280 nan 0.000 0.518 41 V N 1.046 121.028 119.914 0.113 0.000 2.295 41 V HA -0.322 3.795 4.120 -0.004 0.000 0.246 41 V C 2.244 178.254 176.094 -0.141 0.000 1.049 41 V CA 2.368 64.692 62.300 0.041 0.000 1.024 41 V CB -0.573 31.302 31.823 0.088 0.000 0.648 41 V HN 0.365 nan 8.190 nan 0.000 0.447 42 K N -0.620 119.632 120.400 -0.246 0.000 2.002 42 K HA -0.207 4.111 4.320 -0.004 0.000 0.209 42 K C 2.234 178.687 176.600 -0.245 0.000 1.048 42 K CA 2.008 58.059 56.287 -0.394 0.000 0.930 42 K CB -0.300 31.936 32.500 -0.440 0.000 0.714 42 K HN 0.363 nan 8.250 nan 0.000 0.438 43 M N 1.232 120.698 119.600 -0.223 0.000 2.117 43 M HA -0.183 4.294 4.480 -0.004 0.000 0.262 43 M C 2.176 178.342 176.300 -0.222 0.000 1.065 43 M CA 1.950 57.139 55.300 -0.184 0.000 1.114 43 M CB -0.155 32.350 32.600 -0.159 0.000 1.361 43 M HN 0.173 nan 8.290 nan 0.000 0.408 44 S N -0.296 115.172 115.700 -0.387 0.000 2.465 44 S HA -0.201 4.266 4.470 -0.004 0.000 0.241 44 S C 1.475 175.972 174.600 -0.171 0.000 1.000 44 S CA 1.282 59.254 58.200 -0.379 0.000 0.964 44 S CB -0.556 62.278 63.200 -0.610 0.000 0.763 44 S HN 0.705 nan 8.310 nan 0.000 0.512 45 Q N 0.641 120.365 119.800 -0.126 0.000 2.403 45 Q HA 0.175 4.513 4.340 -0.004 0.000 0.203 45 Q C -0.296 175.679 176.000 -0.041 0.000 0.932 45 Q CA 0.181 55.952 55.803 -0.054 0.000 0.945 45 Q CB 0.134 28.868 28.738 -0.007 0.000 1.045 45 Q HN 0.535 nan 8.270 nan 0.000 0.511 46 D N 0.592 120.957 120.400 -0.058 0.000 2.373 46 D HA 0.107 4.744 4.640 -0.004 0.000 0.227 46 D C -2.052 174.222 176.300 -0.043 0.000 1.091 46 D CA -2.324 51.652 54.000 -0.040 0.000 0.840 46 D CB 1.665 42.442 40.800 -0.039 0.000 1.060 46 D HN -0.144 nan 8.370 nan 0.000 0.502 47 P HA -0.110 nan 4.420 nan 0.000 0.219 47 P C 0.992 178.266 177.300 -0.043 0.000 1.146 47 P CA 0.817 63.897 63.100 -0.034 0.000 0.808 47 P CB 0.533 32.218 31.700 -0.025 0.000 0.779 48 E N -0.429 119.743 120.200 -0.046 0.000 2.072 48 E HA -0.052 4.295 4.350 -0.004 0.000 0.190 48 E C 2.135 178.680 176.600 -0.092 0.000 0.982 48 E CA 0.874 57.236 56.400 -0.063 0.000 0.803 48 E CB -0.829 28.837 29.700 -0.056 0.000 0.755 48 E HN 0.315 nan 8.360 nan 0.000 0.453 49 L N 0.528 121.711 121.223 -0.067 0.000 2.093 49 L HA -0.117 4.220 4.340 -0.004 0.000 0.208 49 L C 2.520 179.370 176.870 -0.033 0.000 1.085 49 L CA 0.986 55.797 54.840 -0.048 0.000 0.755 49 L CB -0.505 41.577 42.059 0.039 0.000 0.904 49 L HN 0.058 nan 8.230 nan 0.000 0.435 50 A N 0.086 122.881 122.820 -0.043 0.000 1.902 50 A HA -0.168 4.149 4.320 -0.004 0.000 0.217 50 A C 2.503 180.069 177.584 -0.030 0.000 1.181 50 A CA 1.763 53.778 52.037 -0.036 0.000 0.623 50 A CB -0.581 18.389 19.000 -0.050 0.000 0.818 50 A HN 0.408 nan 8.150 nan 0.000 0.443 51 A N -0.316 122.469 122.820 -0.058 0.000 1.929 51 A HA -0.096 4.221 4.320 -0.004 0.000 0.216 51 A C 2.127 179.649 177.584 -0.105 0.000 1.176 51 A CA 1.808 53.809 52.037 -0.061 0.000 0.628 51 A CB -0.401 18.562 19.000 -0.061 0.000 0.816 51 A HN 0.556 nan 8.150 nan 0.000 0.444 52 K N -1.359 118.919 120.400 -0.203 0.000 2.026 52 K HA -0.142 4.175 4.320 -0.004 0.000 0.208 52 K C 1.171 177.534 176.600 -0.394 0.000 1.048 52 K CA 1.743 57.803 56.287 -0.380 0.000 0.929 52 K CB -0.269 31.847 32.500 -0.640 0.000 0.713 52 K HN 0.608 nan 8.250 nan 0.000 0.439 53 Y N -0.418 119.872 120.300 -0.017 0.000 2.458 53 Y HA 0.244 4.790 4.550 -0.005 0.000 0.256 53 Y C 0.726 176.633 175.900 0.010 0.000 1.159 53 Y CA -0.108 57.989 58.100 -0.005 0.000 1.261 53 Y CB 1.198 39.651 38.460 -0.012 0.000 1.119 53 Y HN 0.312 nan 8.280 nan 0.000 0.524 54 G N 1.785 110.650 108.800 0.109 0.000 2.368 54 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.290 54 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.290 54 G C -0.615 174.360 174.900 0.124 0.000 1.098 54 G CA -0.123 45.033 45.100 0.094 0.000 1.073 54 G HN 0.285 nan 8.290 nan 0.000 0.511 55 L N -0.936 120.344 121.223 0.096 0.000 2.319 55 L HA 0.797 5.134 4.340 -0.004 0.000 0.267 55 L C 0.756 177.670 176.870 0.074 0.000 1.011 55 L CA -1.231 53.670 54.840 0.102 0.000 0.818 55 L CB 1.838 43.831 42.059 -0.111 0.000 1.316 55 L HN 0.160 nan 8.230 nan 0.000 0.432 56 R N 1.347 121.936 120.500 0.148 0.000 2.494 56 R HA 0.408 4.746 4.340 -0.004 0.000 0.305 56 R C -2.540 173.812 176.300 0.087 0.000 0.959 56 R CA -1.789 54.373 56.100 0.103 0.000 0.864 56 R CB 1.952 32.324 30.300 0.120 0.000 1.159 56 R HN 0.323 nan 8.270 nan 0.000 0.446 57 P HA 0.023 nan 4.420 nan 0.000 0.263 57 P C -0.546 176.783 177.300 0.048 0.000 1.195 57 P CA 0.066 63.167 63.100 0.003 0.000 0.762 57 P CB 0.851 32.547 31.700 -0.007 0.000 0.799 58 G N 2.406 111.247 108.800 0.068 0.000 2.638 58 G HA2 0.518 4.476 3.960 -0.004 0.000 0.302 58 G HA3 0.518 4.476 3.960 -0.004 0.000 0.302 58 G C 0.458 175.392 174.900 0.056 0.000 1.365 58 G CA -0.920 44.230 45.100 0.083 0.000 0.987 58 G HN 0.519 nan 8.290 nan 0.000 0.495 59 I N -0.319 120.261 120.570 0.016 0.000 3.883 59 I HA 0.528 4.696 4.170 -0.004 0.000 0.326 59 I C 0.612 176.740 176.117 0.018 0.000 1.283 59 I CA -0.260 61.058 61.300 0.030 0.000 1.161 59 I CB 0.400 38.402 38.000 0.004 0.000 1.012 59 I HN 0.502 nan 8.210 nan 0.000 0.421 60 G N 1.327 110.129 108.800 0.003 0.000 2.673 60 G HA2 0.631 4.589 3.960 -0.004 0.000 0.292 60 G HA3 0.631 4.589 3.960 -0.004 0.000 0.292 60 G C -2.204 172.709 174.900 0.022 0.000 1.450 60 G CA -0.536 44.556 45.100 -0.013 0.000 0.837 60 G HN 0.064 nan 8.290 nan 0.000 0.505 61 L N 0.146 121.376 121.223 0.012 0.000 2.506 61 L HA 0.894 5.231 4.340 -0.004 0.000 0.257 61 L C -0.556 176.301 176.870 -0.022 0.000 0.964 61 L CA -0.395 54.441 54.840 -0.007 0.000 0.836 61 L CB 2.131 44.169 42.059 -0.035 0.000 1.384 61 L HN 1.334 nan 8.230 nan 0.000 0.410 62 A N 2.395 125.183 122.820 -0.054 0.000 2.374 62 A HA 0.798 5.116 4.320 -0.004 0.000 0.317 62 A C 0.777 178.303 177.584 -0.097 0.000 1.094 62 A CA -0.032 51.980 52.037 -0.043 0.000 0.765 62 A CB 1.497 20.521 19.000 0.039 0.000 1.268 62 A HN 1.308 nan 8.150 nan 0.000 0.438 63 A N 2.275 125.061 122.820 -0.057 0.000 1.903 63 A HA -0.065 4.253 4.320 -0.004 0.000 0.219 63 A C -0.432 177.097 177.584 -0.092 0.000 1.191 63 A CA 2.430 54.430 52.037 -0.062 0.000 0.638 63 A CB -1.718 17.273 19.000 -0.015 0.000 0.823 63 A HN 0.587 nan 8.150 nan 0.000 0.451 64 P HA -0.169 nan 4.420 nan 0.000 0.220 64 P C 1.181 178.372 177.300 -0.182 0.000 1.144 64 P CA 1.384 64.421 63.100 -0.105 0.000 0.800 64 P CB -0.141 31.524 31.700 -0.059 0.000 0.772 65 Q N -0.706 118.949 119.800 -0.241 0.000 2.369 65 Q HA -0.018 4.319 4.340 -0.004 0.000 0.206 65 Q C 1.514 177.374 176.000 -0.232 0.000 0.963 65 Q CA 0.742 56.381 55.803 -0.273 0.000 0.894 65 Q CB -0.319 28.222 28.738 -0.328 0.000 0.965 65 Q HN 0.428 nan 8.270 nan 0.000 0.475 66 I N -2.945 117.503 120.570 -0.202 0.000 3.856 66 I HA 0.243 4.411 4.170 -0.004 0.000 0.333 66 I C -0.095 175.928 176.117 -0.156 0.000 1.525 66 I CA -0.317 60.877 61.300 -0.177 0.000 1.173 66 I CB -0.251 37.655 38.000 -0.157 0.000 1.175 66 I HN 0.125 nan 8.210 nan 0.000 0.424 67 N N 0.973 119.556 118.700 -0.195 0.000 2.754 67 N HA -0.144 4.593 4.740 -0.004 0.000 0.248 67 N C -0.905 174.553 175.510 -0.088 0.000 1.093 67 N CA 0.153 53.093 53.050 -0.183 0.000 0.699 67 N CB -0.261 38.108 38.487 -0.197 0.000 1.016 67 N HN 0.347 nan 8.380 nan 0.000 0.552 68 V N 1.541 121.412 119.914 -0.072 0.000 2.325 68 V HA 0.169 4.287 4.120 -0.004 0.000 0.280 68 V C 0.521 176.604 176.094 -0.018 0.000 1.016 68 V CA -0.387 61.894 62.300 -0.032 0.000 0.818 68 V CB 1.417 33.225 31.823 -0.025 0.000 1.019 68 V HN 0.221 nan 8.190 nan 0.000 0.434 69 S N 5.880 121.579 115.700 -0.001 0.000 4.085 69 S HA 0.297 4.764 4.470 -0.004 0.000 0.189 69 S C 0.099 174.713 174.600 0.023 0.000 1.392 69 S CA -0.101 58.106 58.200 0.011 0.000 0.972 69 S CB -0.773 62.439 63.200 0.020 0.000 1.482 69 S HN 0.688 nan 8.310 nan 0.000 0.446 70 K N 1.177 121.595 120.400 0.030 0.000 2.435 70 K HA 0.399 4.716 4.320 -0.004 0.000 0.251 70 K C -0.598 176.042 176.600 0.067 0.000 0.954 70 K CA -0.961 55.357 56.287 0.052 0.000 0.820 70 K CB 1.526 34.065 32.500 0.065 0.000 1.292 70 K HN 0.152 nan 8.250 nan 0.000 0.436 71 R N 2.196 122.749 120.500 0.089 0.000 2.893 71 R HA 0.251 4.588 4.340 -0.004 0.000 0.243 71 R C -0.458 175.925 176.300 0.138 0.000 1.481 71 R CA 0.222 56.382 56.100 0.101 0.000 1.250 71 R CB -0.238 30.120 30.300 0.096 0.000 1.213 71 R HN 0.359 nan 8.270 nan 0.000 0.609 72 M N 3.752 123.406 119.600 0.090 0.000 2.326 72 M HA 0.514 4.991 4.480 -0.004 0.000 0.292 72 M C -0.648 175.648 176.300 -0.006 0.000 1.081 72 M CA -0.799 54.526 55.300 0.041 0.000 0.919 72 M CB 2.504 35.124 32.600 0.033 0.000 1.634 72 M HN 0.360 nan 8.290 nan 0.000 0.451 73 I N -0.398 120.148 120.570 -0.041 0.000 2.894 73 I HA 1.067 5.235 4.170 -0.004 0.000 0.302 73 I C -1.388 174.678 176.117 -0.085 0.000 1.188 73 I CA -0.853 60.416 61.300 -0.051 0.000 1.014 73 I CB 2.355 40.329 38.000 -0.044 0.000 1.242 73 I HN 0.721 nan 8.210 nan 0.000 0.430 74 A N 4.011 126.781 122.820 -0.083 0.000 2.414 74 A HA 0.895 5.212 4.320 -0.004 0.000 0.306 74 A C -1.246 176.282 177.584 -0.093 0.000 1.054 74 A CA -0.665 51.334 52.037 -0.063 0.000 0.724 74 A CB 1.976 20.962 19.000 -0.025 0.000 1.267 74 A HN 0.619 nan 8.150 nan 0.000 0.418 75 V N 1.801 121.673 119.914 -0.070 0.000 2.686 75 V HA 0.513 4.630 4.120 -0.004 0.000 0.306 75 V C -1.213 174.949 176.094 0.112 0.000 1.065 75 V CA -0.349 61.902 62.300 -0.082 0.000 0.894 75 V CB 2.000 33.590 31.823 -0.387 0.000 1.004 75 V HN 1.047 nan 8.190 nan 0.000 0.424 76 H N 2.622 121.700 119.070 0.013 0.000 3.021 76 H HA 0.732 5.285 4.556 -0.005 0.000 0.293 76 H C -1.602 173.755 175.328 0.049 0.000 1.244 76 H CA -0.138 55.929 56.048 0.032 0.000 1.596 76 H CB 1.432 31.194 29.762 -0.001 0.000 1.720 76 H HN 0.527 nan 8.280 nan 0.000 0.537 77 V N 3.791 123.662 119.914 -0.071 0.000 2.971 77 V HA 0.599 4.717 4.120 -0.004 0.000 0.309 77 V C -0.832 175.287 176.094 0.041 0.000 1.130 77 V CA -0.335 61.965 62.300 0.000 0.000 0.964 77 V CB 2.606 34.461 31.823 0.054 0.000 1.029 77 V HN 0.730 nan 8.190 nan 0.000 0.427 78 T N 4.730 119.305 114.554 0.035 0.000 2.794 78 T HA 0.468 4.816 4.350 -0.004 0.000 0.280 78 T C -0.677 174.084 174.700 0.100 0.000 0.987 78 T CA -0.317 61.827 62.100 0.073 0.000 0.993 78 T CB 1.121 69.998 68.868 0.015 0.000 0.939 78 T HN 0.982 nan 8.240 nan 0.000 0.449 79 D N 1.567 122.067 120.400 0.167 0.000 2.447 79 D HA 0.046 4.683 4.640 -0.004 0.000 0.265 79 D C 1.378 177.715 176.300 0.062 0.000 1.250 79 D CA -0.643 53.418 54.000 0.103 0.000 1.046 79 D CB 0.558 41.436 40.800 0.131 0.000 1.095 79 D HN 0.546 nan 8.370 nan 0.000 0.555 80 E N -0.176 120.045 120.200 0.035 0.000 2.333 80 E HA -0.206 4.142 4.350 -0.004 0.000 0.198 80 E C 0.102 176.717 176.600 0.025 0.000 1.007 80 E CA 0.741 57.153 56.400 0.020 0.000 0.845 80 E CB -0.416 29.286 29.700 0.003 0.000 0.766 80 E HN 0.383 nan 8.360 nan 0.000 0.507 81 N N 0.519 119.244 118.700 0.042 0.000 2.270 81 N HA 0.088 4.825 4.740 -0.004 0.000 0.198 81 N C 0.838 176.368 175.510 0.032 0.000 1.117 81 N CA 0.777 53.849 53.050 0.035 0.000 0.845 81 N CB 1.070 39.582 38.487 0.043 0.000 0.980 81 N HN 0.425 nan 8.380 nan 0.000 0.486 82 G N 0.631 109.453 108.800 0.037 0.000 2.143 82 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.249 82 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.249 82 G C 0.044 174.952 174.900 0.014 0.000 0.981 82 G CA 0.325 45.438 45.100 0.022 0.000 0.665 82 G HN 0.294 nan 8.290 nan 0.000 0.528 83 T N 0.946 115.525 114.554 0.043 0.000 2.806 83 T HA 0.535 4.883 4.350 -0.004 0.000 0.290 83 T C 0.210 174.881 174.700 -0.047 0.000 0.966 83 T CA -0.282 61.801 62.100 -0.028 0.000 1.060 83 T CB 1.972 70.823 68.868 -0.029 0.000 0.927 83 T HN 0.588 nan 8.240 nan 0.000 0.485 84 L N 4.374 125.485 121.223 -0.186 0.000 2.305 84 L HA 0.430 4.767 4.340 -0.004 0.000 0.281 84 L C -1.464 175.181 176.870 -0.375 0.000 1.085 84 L CA -0.275 54.444 54.840 -0.202 0.000 0.813 84 L CB 0.041 41.966 42.059 -0.224 0.000 1.157 84 L HN 0.569 nan 8.230 nan 0.000 0.436 85 Y N 3.664 123.910 120.300 -0.090 0.000 2.376 85 Y HA 0.489 5.036 4.550 -0.004 0.000 0.326 85 Y C 0.056 175.917 175.900 -0.065 0.000 0.970 85 Y CA -0.331 57.788 58.100 0.032 0.000 1.248 85 Y CB 1.819 40.430 38.460 0.252 0.000 1.117 85 Y HN 0.615 nan 8.280 nan 0.000 0.476 86 S N 4.419 119.978 115.700 -0.236 0.000 2.596 86 S HA 0.732 5.199 4.470 -0.004 0.000 0.318 86 S C -1.561 172.813 174.600 -0.377 0.000 1.097 86 S CA -0.372 57.734 58.200 -0.155 0.000 1.080 86 S CB 0.201 63.371 63.200 -0.050 0.000 0.991 86 S HN 0.520 nan 8.310 nan 0.000 0.471 87 Y N 1.230 121.607 120.300 0.128 0.000 2.544 87 Y HA 0.662 5.211 4.550 -0.003 0.000 0.342 87 Y C -0.170 175.736 175.900 0.010 0.000 1.062 87 Y CA -1.006 57.156 58.100 0.103 0.000 1.023 87 Y CB 2.232 40.832 38.460 0.233 0.000 1.308 87 Y HN 0.715 nan 8.280 nan 0.000 0.457 88 A N 3.810 126.727 122.820 0.161 0.000 2.375 88 A HA 0.833 5.150 4.320 -0.004 0.000 0.291 88 A C -1.723 175.826 177.584 -0.058 0.000 1.160 88 A CA -0.453 51.577 52.037 -0.012 0.000 0.747 88 A CB 0.425 19.378 19.000 -0.078 0.000 1.170 88 A HN 0.685 nan 8.150 nan 0.000 0.458 89 L N 1.813 122.983 121.223 -0.089 0.000 2.381 89 L HA 0.623 4.960 4.340 -0.004 0.000 0.268 89 L C -1.027 175.776 176.870 -0.112 0.000 0.997 89 L CA -0.532 54.271 54.840 -0.063 0.000 0.818 89 L CB 2.228 44.340 42.059 0.089 0.000 1.310 89 L HN 0.686 nan 8.230 nan 0.000 0.416 90 F N 1.470 121.461 119.950 0.068 0.000 2.399 90 F HA 0.322 4.847 4.527 -0.004 0.000 0.334 90 F C 0.669 176.499 175.800 0.051 0.000 1.097 90 F CA -0.585 57.445 58.000 0.051 0.000 1.076 90 F CB 1.034 40.059 39.000 0.042 0.000 1.162 90 F HN 0.551 nan 8.300 nan 0.000 0.495 91 N N 1.301 120.153 118.700 0.254 0.000 2.688 91 N HA -0.146 4.592 4.740 -0.004 0.000 0.258 91 N C -2.688 172.898 175.510 0.127 0.000 1.016 91 N CA 0.136 53.279 53.050 0.154 0.000 0.747 91 N CB -1.474 37.087 38.487 0.125 0.000 0.895 91 N HN 0.256 nan 8.380 nan 0.000 0.543 92 P HA 0.300 nan 4.420 nan 0.000 0.277 92 P C -0.193 177.167 177.300 0.099 0.000 1.240 92 P CA 0.085 63.257 63.100 0.120 0.000 0.798 92 P CB 1.349 33.141 31.700 0.153 0.000 0.979 93 K N 2.132 122.581 120.400 0.082 0.000 2.543 93 K HA 0.427 4.744 4.320 -0.004 0.000 0.255 93 K C -1.115 175.516 176.600 0.052 0.000 0.934 93 K CA -0.714 55.613 56.287 0.067 0.000 0.810 93 K CB 1.534 34.064 32.500 0.051 0.000 1.315 93 K HN 0.296 nan 8.250 nan 0.000 0.433 94 I N 5.495 126.103 120.570 0.062 0.000 2.363 94 I HA 0.035 4.202 4.170 -0.004 0.000 0.292 94 I C 1.367 177.509 176.117 0.042 0.000 1.075 94 I CA -0.384 60.948 61.300 0.054 0.000 1.333 94 I CB 1.267 39.323 38.000 0.093 0.000 1.415 94 I HN 0.556 nan 8.210 nan 0.000 0.502 95 V N 2.427 122.346 119.914 0.008 0.000 3.235 95 V HA 0.163 4.281 4.120 -0.004 0.000 0.259 95 V C 0.672 176.742 176.094 -0.039 0.000 1.133 95 V CA 0.566 62.861 62.300 -0.009 0.000 1.128 95 V CB -0.728 31.083 31.823 -0.021 0.000 0.757 95 V HN 0.763 nan 8.190 nan 0.000 0.469 96 S N 0.392 116.062 115.700 -0.052 0.000 2.565 96 S HA 0.702 5.170 4.470 -0.004 0.000 0.274 96 S C -0.931 173.582 174.600 -0.146 0.000 1.144 96 S CA -0.262 57.842 58.200 -0.161 0.000 0.849 96 S CB 1.822 64.928 63.200 -0.157 0.000 1.103 96 S HN 1.052 nan 8.310 nan 0.000 0.455 97 H N -1.200 117.725 119.070 -0.241 0.000 2.990 97 H HA 0.814 5.367 4.556 -0.004 0.000 0.336 97 H C -0.407 174.749 175.328 -0.287 0.000 1.306 97 H CA -0.521 55.343 56.048 -0.307 0.000 1.118 97 H CB 0.522 29.910 29.762 -0.622 0.000 1.856 97 H HN 0.914 nan 8.280 nan 0.000 0.538 98 S N -0.188 115.491 115.700 -0.035 0.000 2.603 98 S HA 0.211 4.679 4.470 -0.004 0.000 0.268 98 S C 0.750 175.408 174.600 0.097 0.000 1.317 98 S CA -0.262 57.939 58.200 0.001 0.000 1.012 98 S CB 1.377 64.615 63.200 0.063 0.000 0.926 98 S HN 0.493 nan 8.310 nan 0.000 0.539 99 V N 0.949 120.904 119.914 0.069 0.000 2.535 99 V HA 0.010 4.127 4.120 -0.004 0.000 0.246 99 V C 1.608 177.815 176.094 0.188 0.000 1.045 99 V CA 1.261 63.641 62.300 0.133 0.000 1.058 99 V CB -0.795 31.065 31.823 0.062 0.000 0.689 99 V HN 0.952 nan 8.190 nan 0.000 0.461 100 Q N 0.931 120.812 119.800 0.135 0.000 2.330 100 Q HA 0.072 4.409 4.340 -0.004 0.000 0.279 100 Q C -0.293 175.809 176.000 0.170 0.000 1.024 100 Q CA 0.455 56.332 55.803 0.123 0.000 0.900 100 Q CB 0.513 29.297 28.738 0.077 0.000 1.221 100 Q HN 0.571 nan 8.270 nan 0.000 0.396 101 Q N 1.526 121.409 119.800 0.139 0.000 2.306 101 Q HA 0.628 4.965 4.340 -0.004 0.000 0.269 101 Q C -0.802 175.262 176.000 0.107 0.000 1.053 101 Q CA -0.848 55.030 55.803 0.126 0.000 0.879 101 Q CB 1.903 30.696 28.738 0.091 0.000 1.344 101 Q HN 0.867 nan 8.270 nan 0.000 0.464 102 C N -0.932 118.428 119.300 0.101 0.000 3.291 102 C HA 0.932 5.390 4.460 -0.004 0.000 0.316 102 C C -1.737 173.342 174.990 0.147 0.000 1.391 102 C CA -0.866 58.177 59.018 0.042 0.000 1.394 102 C CB 0.735 28.453 27.740 -0.036 0.000 1.744 102 C HN 0.970 nan 8.230 nan 0.000 0.461 103 Y N -1.184 119.069 120.300 -0.079 0.000 2.573 103 Y HA 0.701 5.248 4.550 -0.004 0.000 0.328 103 Y C -1.647 174.207 175.900 -0.077 0.000 1.170 103 Y CA -1.406 56.650 58.100 -0.073 0.000 1.078 103 Y CB 0.068 38.471 38.460 -0.095 0.000 1.341 103 Y HN 0.638 nan 8.280 nan 0.000 0.459 104 L N 2.821 124.102 121.223 0.096 0.000 2.367 104 L HA 0.264 4.601 4.340 -0.004 0.000 0.275 104 L C 1.561 178.537 176.870 0.176 0.000 1.129 104 L CA 0.715 55.584 54.840 0.048 0.000 0.839 104 L CB 1.087 43.184 42.059 0.064 0.000 1.133 104 L HN 1.037 nan 8.230 nan 0.000 0.453 105 T N -2.503 112.108 114.554 0.095 0.000 2.962 105 T HA -0.135 4.213 4.350 -0.004 0.000 0.270 105 T C 1.412 176.354 174.700 0.403 0.000 1.088 105 T CA 1.172 63.442 62.100 0.282 0.000 1.127 105 T CB -0.440 68.522 68.868 0.157 0.000 0.883 105 T HN 0.695 nan 8.240 nan 0.000 0.493 106 T N -1.555 113.144 114.554 0.241 0.000 3.088 106 T HA 0.455 4.803 4.350 -0.004 0.000 0.259 106 T C 1.392 176.223 174.700 0.220 0.000 1.122 106 T CA 0.270 62.492 62.100 0.205 0.000 1.095 106 T CB -0.825 68.109 68.868 0.110 0.000 0.930 106 T HN 1.143 nan 8.240 nan 0.000 0.508 107 G N 0.671 109.625 108.800 0.257 0.000 2.760 107 G HA2 -0.078 3.880 3.960 -0.004 0.000 0.246 107 G HA3 -0.078 3.880 3.960 -0.004 0.000 0.246 107 G C -1.080 173.853 174.900 0.054 0.000 1.359 107 G CA -0.581 44.636 45.100 0.195 0.000 0.861 107 G HN 0.599 nan 8.290 nan 0.000 0.541 108 E N -0.886 119.267 120.200 -0.080 0.000 2.299 108 E HA 0.631 4.978 4.350 -0.004 0.000 0.265 108 E C 0.355 176.611 176.600 -0.573 0.000 0.911 108 E CA -0.449 55.770 56.400 -0.303 0.000 0.789 108 E CB 2.025 31.516 29.700 -0.349 0.000 1.246 108 E HN 0.943 nan 8.360 nan 0.000 0.427 109 G N -0.034 108.500 108.800 -0.443 0.000 2.473 109 G HA2 0.522 4.480 3.960 -0.004 0.000 0.321 109 G HA3 0.522 4.480 3.960 -0.004 0.000 0.321 109 G C -1.395 173.335 174.900 -0.283 0.000 1.200 109 G CA -0.381 44.521 45.100 -0.329 0.000 0.963 109 G HN 0.539 nan 8.290 nan 0.000 0.483 110 C N 2.172 121.463 119.300 -0.015 0.000 2.547 110 C HA 0.488 4.946 4.460 -0.004 0.000 0.313 110 C C 1.374 176.473 174.990 0.181 0.000 1.191 110 C CA -0.643 58.497 59.018 0.205 0.000 1.474 110 C CB 0.829 28.885 27.740 0.527 0.000 2.081 110 C HN 0.656 nan 8.230 nan 0.000 0.476 111 L N 3.606 124.914 121.223 0.142 0.000 2.191 111 L HA -0.012 4.325 4.340 -0.004 0.000 0.212 111 L C 2.419 179.343 176.870 0.089 0.000 1.103 111 L CA 1.860 56.754 54.840 0.090 0.000 0.769 111 L CB -0.427 41.656 42.059 0.040 0.000 0.908 111 L HN 0.819 nan 8.230 nan 0.000 0.438 112 S N -1.848 113.923 115.700 0.118 0.000 2.593 112 S HA 0.130 4.598 4.470 -0.004 0.000 0.217 112 S C 0.554 175.250 174.600 0.161 0.000 0.966 112 S CA -0.102 58.159 58.200 0.103 0.000 0.914 112 S CB 0.183 63.426 63.200 0.072 0.000 0.776 112 S HN 0.072 nan 8.310 nan 0.000 0.523 113 V N 2.966 123.015 119.914 0.224 0.000 2.313 113 V HA 0.294 4.412 4.120 -0.004 0.000 0.278 113 V C -0.655 175.552 176.094 0.188 0.000 1.017 113 V CA -0.785 61.666 62.300 0.252 0.000 0.823 113 V CB 1.360 33.449 31.823 0.443 0.000 1.010 113 V HN 0.115 nan 8.190 nan 0.000 0.443 114 D N 6.408 126.887 120.400 0.132 0.000 2.896 114 D HA 0.328 4.966 4.640 -0.004 0.000 0.240 114 D C 0.419 176.771 176.300 0.088 0.000 1.193 114 D CA 0.125 54.184 54.000 0.098 0.000 0.983 114 D CB 0.134 40.977 40.800 0.072 0.000 1.074 114 D HN 0.775 nan 8.370 nan 0.000 0.496 115 R N -1.312 119.254 120.500 0.110 0.000 3.197 115 R HA 0.182 4.519 4.340 -0.004 0.000 0.261 115 R C -1.526 174.846 176.300 0.120 0.000 1.015 115 R CA -0.887 55.266 56.100 0.089 0.000 0.949 115 R CB 0.407 30.740 30.300 0.056 0.000 1.256 115 R HN -0.277 nan 8.270 nan 0.000 0.514 116 D N 1.663 122.121 120.400 0.096 0.000 2.401 116 D HA 0.215 4.852 4.640 -0.004 0.000 0.254 116 D C -0.715 175.659 176.300 0.123 0.000 1.192 116 D CA 0.188 54.256 54.000 0.114 0.000 0.885 116 D CB 1.305 42.157 40.800 0.086 0.000 1.147 116 D HN 0.363 nan 8.370 nan 0.000 0.478 117 V N 7.336 127.368 119.914 0.196 0.000 2.304 117 V HA 0.286 4.404 4.120 -0.004 0.000 0.278 117 V C -1.774 174.433 176.094 0.188 0.000 1.018 117 V CA -1.326 61.080 62.300 0.178 0.000 0.814 117 V CB 1.249 33.245 31.823 0.289 0.000 1.021 117 V HN 0.539 nan 8.190 nan 0.000 0.440 118 P HA 0.571 nan 4.420 nan 0.000 0.274 118 P C 0.103 177.289 177.300 -0.191 0.000 1.231 118 P CA 0.453 63.604 63.100 0.084 0.000 0.790 118 P CB 1.520 33.332 31.700 0.187 0.000 0.951 119 G N 0.518 109.008 108.800 -0.517 0.000 2.484 119 G HA2 -0.032 3.925 3.960 -0.004 0.000 0.685 119 G HA3 -0.032 3.925 3.960 -0.004 0.000 0.685 119 G C -1.510 173.142 174.900 -0.413 0.000 1.294 119 G CA -1.049 43.429 45.100 -1.037 0.000 0.879 119 G HN 0.390 nan 8.290 nan 0.000 0.646 120 Y N -0.419 119.645 120.300 -0.392 0.000 2.377 120 Y HA 0.379 4.927 4.550 -0.005 0.000 0.330 120 Y C 1.155 176.981 175.900 -0.123 0.000 1.108 120 Y CA -0.882 57.110 58.100 -0.179 0.000 1.308 120 Y CB 1.351 39.558 38.460 -0.421 0.000 1.216 120 Y HN 0.325 nan 8.280 nan 0.000 0.518 121 V N 6.231 126.252 119.914 0.177 0.000 2.320 121 V HA 0.106 4.223 4.120 -0.004 0.000 0.265 121 V C 0.160 176.302 176.094 0.081 0.000 1.048 121 V CA -0.660 61.714 62.300 0.124 0.000 0.865 121 V CB 0.086 32.019 31.823 0.183 0.000 1.043 121 V HN 0.605 nan 8.190 nan 0.000 0.474 122 L N 6.546 127.767 121.223 -0.004 0.000 2.455 122 L HA 0.408 4.745 4.340 -0.004 0.000 0.272 122 L C 0.489 177.297 176.870 -0.103 0.000 1.174 122 L CA 0.295 55.114 54.840 -0.035 0.000 0.869 122 L CB 0.060 42.067 42.059 -0.086 0.000 1.130 122 L HN 0.564 nan 8.230 nan 0.000 0.474 123 R N 2.479 122.926 120.500 -0.088 0.000 2.836 123 R HA 0.420 4.757 4.340 -0.004 0.000 0.269 123 R C -1.149 175.041 176.300 -0.183 0.000 1.010 123 R CA -1.017 54.966 56.100 -0.194 0.000 0.930 123 R CB 1.497 31.766 30.300 -0.051 0.000 1.218 123 R HN 0.330 nan 8.270 nan 0.000 0.473 124 Y N -0.088 120.205 120.300 -0.013 0.000 2.346 124 Y HA 0.100 4.647 4.550 -0.005 0.000 0.330 124 Y C 1.599 177.509 175.900 0.016 0.000 1.178 124 Y CA -0.055 58.046 58.100 0.002 0.000 1.331 124 Y CB 0.991 39.441 38.460 -0.017 0.000 1.253 124 Y HN 0.787 nan 8.280 nan 0.000 0.529 125 A N 3.954 126.889 122.820 0.190 0.000 1.968 125 A HA 0.028 4.346 4.320 -0.004 0.000 0.217 125 A C 0.775 178.400 177.584 0.068 0.000 1.169 125 A CA 0.950 53.041 52.037 0.091 0.000 0.638 125 A CB -0.042 18.997 19.000 0.063 0.000 0.812 125 A HN 0.784 nan 8.150 nan 0.000 0.446 126 R N -0.948 119.608 120.500 0.094 0.000 2.673 126 R HA 0.684 5.021 4.340 -0.004 0.000 0.281 126 R C -1.012 175.321 176.300 0.056 0.000 0.991 126 R CA -0.408 55.715 56.100 0.039 0.000 0.896 126 R CB 2.002 32.307 30.300 0.009 0.000 1.201 126 R HN 0.481 nan 8.270 nan 0.000 0.457 127 I N -2.469 118.103 120.570 0.003 0.000 3.102 127 I HA 0.629 4.796 4.170 -0.004 0.000 0.310 127 I C -1.140 174.932 176.117 -0.075 0.000 1.246 127 I CA -0.729 60.571 61.300 -0.001 0.000 0.979 127 I CB 2.974 40.995 38.000 0.035 0.000 1.267 127 I HN 0.329 nan 8.210 nan 0.000 0.451 128 T N 2.944 117.454 114.554 -0.074 0.000 2.840 128 T HA 0.615 4.962 4.350 -0.004 0.000 0.287 128 T C -0.720 173.918 174.700 -0.103 0.000 0.991 128 T CA -0.417 61.620 62.100 -0.105 0.000 0.964 128 T CB 1.809 70.629 68.868 -0.081 0.000 0.954 128 T HN 0.436 nan 8.240 nan 0.000 0.438 129 V N 3.840 123.655 119.914 -0.165 0.000 2.604 129 V HA 0.722 4.840 4.120 -0.004 0.000 0.305 129 V C 0.369 176.400 176.094 -0.105 0.000 1.043 129 V CA -0.850 61.369 62.300 -0.135 0.000 0.888 129 V CB 2.131 33.807 31.823 -0.244 0.000 0.995 129 V HN 1.071 nan 8.190 nan 0.000 0.429 130 T N 0.853 115.386 114.554 -0.035 0.000 2.918 130 T HA 0.959 5.306 4.350 -0.004 0.000 0.286 130 T C -0.068 174.649 174.700 0.029 0.000 1.026 130 T CA -0.306 61.787 62.100 -0.012 0.000 1.031 130 T CB 2.065 70.935 68.868 0.003 0.000 1.046 130 T HN 1.323 nan 8.240 nan 0.000 0.479 131 G N 0.220 109.048 108.800 0.047 0.000 2.451 131 G HA2 0.536 4.494 3.960 -0.004 0.000 0.292 131 G HA3 0.536 4.494 3.960 -0.004 0.000 0.292 131 G C -1.379 173.587 174.900 0.111 0.000 1.427 131 G CA -0.835 44.321 45.100 0.093 0.000 0.792 131 G HN 0.823 nan 8.290 nan 0.000 0.498 132 T N 0.908 115.564 114.554 0.171 0.000 2.829 132 T HA 0.673 5.020 4.350 -0.004 0.000 0.280 132 T C 0.728 175.578 174.700 0.250 0.000 0.999 132 T CA 0.045 62.266 62.100 0.201 0.000 0.983 132 T CB 1.428 70.425 68.868 0.214 0.000 0.968 132 T HN 1.023 nan 8.240 nan 0.000 0.446 133 T N 0.636 115.310 114.554 0.200 0.000 2.788 133 T HA 0.407 4.755 4.350 -0.004 0.000 0.280 133 T C 1.576 176.400 174.700 0.206 0.000 0.984 133 T CA -0.820 61.376 62.100 0.159 0.000 0.972 133 T CB 0.324 69.279 68.868 0.145 0.000 1.039 133 T HN 0.406 nan 8.240 nan 0.000 0.530 134 L N 0.794 122.081 121.223 0.107 0.000 2.265 134 L HA -0.018 4.320 4.340 -0.004 0.000 0.215 134 L C 1.974 178.949 176.870 0.176 0.000 1.117 134 L CA 1.521 56.456 54.840 0.158 0.000 0.782 134 L CB -0.432 41.658 42.059 0.051 0.000 0.914 134 L HN 0.845 nan 8.230 nan 0.000 0.441 135 D N -1.303 119.177 120.400 0.133 0.000 2.368 135 D HA 0.089 4.726 4.640 -0.004 0.000 0.218 135 D C 1.298 177.659 176.300 0.101 0.000 1.112 135 D CA 0.520 54.581 54.000 0.103 0.000 0.834 135 D CB 0.368 41.212 40.800 0.074 0.000 0.953 135 D HN 0.153 nan 8.370 nan 0.000 0.505 136 G N 0.621 109.501 108.800 0.133 0.000 2.159 136 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.256 136 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.256 136 G C -0.033 174.922 174.900 0.093 0.000 0.977 136 G CA 0.172 45.336 45.100 0.107 0.000 0.652 136 G HN 0.565 nan 8.290 nan 0.000 0.531 137 E N 1.060 121.320 120.200 0.100 0.000 2.290 137 E HA 0.337 4.684 4.350 -0.004 0.000 0.277 137 E C 0.016 176.671 176.600 0.092 0.000 1.035 137 E CA -0.339 56.112 56.400 0.086 0.000 0.873 137 E CB 0.268 30.020 29.700 0.088 0.000 1.029 137 E HN 0.515 nan 8.360 nan 0.000 0.419 138 E N 3.751 123.993 120.200 0.070 0.000 2.089 138 E HA 0.182 4.530 4.350 -0.004 0.000 0.284 138 E C -0.217 176.413 176.600 0.050 0.000 1.023 138 E CA -0.534 55.904 56.400 0.063 0.000 0.819 138 E CB 1.312 31.040 29.700 0.046 0.000 1.076 138 E HN 0.351 nan 8.360 nan 0.000 0.396 139 V N 0.572 120.515 119.914 0.048 0.000 2.850 139 V HA 0.629 4.746 4.120 -0.004 0.000 0.315 139 V C -0.056 176.029 176.094 -0.015 0.000 1.064 139 V CA -0.580 61.734 62.300 0.023 0.000 0.979 139 V CB 1.976 33.816 31.823 0.027 0.000 1.039 139 V HN 0.492 nan 8.190 nan 0.000 0.452 140 T N 5.248 119.783 114.554 -0.032 0.000 2.934 140 T HA 0.595 4.943 4.350 -0.004 0.000 0.328 140 T C -0.952 173.696 174.700 -0.087 0.000 1.068 140 T CA -0.180 61.887 62.100 -0.056 0.000 1.018 140 T CB 0.722 69.570 68.868 -0.033 0.000 1.009 140 T HN 0.494 nan 8.240 nan 0.000 0.471 141 L N 3.591 124.717 121.223 -0.163 0.000 2.272 141 L HA 0.500 4.838 4.340 -0.004 0.000 0.289 141 L C 0.577 177.326 176.870 -0.202 0.000 1.032 141 L CA -0.488 54.224 54.840 -0.213 0.000 0.810 141 L CB 0.836 42.636 42.059 -0.432 0.000 1.205 141 L HN 0.423 nan 8.230 nan 0.000 0.422 142 R N 4.583 125.012 120.500 -0.119 0.000 2.204 142 R HA 0.637 4.975 4.340 -0.004 0.000 0.341 142 R C -0.913 175.324 176.300 -0.104 0.000 1.035 142 R CA -0.380 55.660 56.100 -0.101 0.000 0.887 142 R CB 0.616 30.884 30.300 -0.053 0.000 1.114 142 R HN 0.475 nan 8.270 nan 0.000 0.473 143 L N 2.969 124.091 121.223 -0.167 0.000 2.322 143 L HA 0.621 4.958 4.340 -0.004 0.000 0.269 143 L C -0.036 176.753 176.870 -0.134 0.000 1.012 143 L CA -0.839 53.881 54.840 -0.200 0.000 0.815 143 L CB 1.562 43.416 42.059 -0.343 0.000 1.295 143 L HN 0.518 nan 8.230 nan 0.000 0.438 144 K N -0.290 120.023 120.400 -0.145 0.000 2.499 144 K HA 0.810 5.128 4.320 -0.004 0.000 0.277 144 K C 0.140 176.681 176.600 -0.097 0.000 1.025 144 K CA -0.427 55.810 56.287 -0.083 0.000 0.900 144 K CB 1.504 33.972 32.500 -0.053 0.000 1.494 144 K HN 0.655 nan 8.250 nan 0.000 0.442 145 G N 0.842 109.608 108.800 -0.056 0.000 2.594 145 G HA2 -0.372 3.585 3.960 -0.004 0.000 0.297 145 G HA3 -0.372 3.585 3.960 -0.004 0.000 0.297 145 G C 0.591 175.459 174.900 -0.053 0.000 1.273 145 G CA 0.679 45.746 45.100 -0.056 0.000 0.974 145 G HN 0.742 nan 8.290 nan 0.000 0.552 146 L N 2.418 123.609 121.223 -0.053 0.000 2.013 146 L HA 0.030 4.367 4.340 -0.004 0.000 0.212 146 L C 0.534 177.386 176.870 -0.030 0.000 1.073 146 L CA 3.534 58.353 54.840 -0.035 0.000 0.753 146 L CB -1.332 40.711 42.059 -0.027 0.000 0.890 146 L HN 0.450 nan 8.230 nan 0.000 0.432 147 P HA -0.161 nan 4.420 nan 0.000 0.215 147 P C 1.583 178.928 177.300 0.075 0.000 1.153 147 P CA 2.072 65.129 63.100 -0.073 0.000 0.853 147 P CB -0.237 31.167 31.700 -0.493 0.000 0.788 148 A N -0.651 122.154 122.820 -0.025 0.000 1.933 148 A HA -0.188 4.129 4.320 -0.004 0.000 0.218 148 A C 2.236 179.885 177.584 0.109 0.000 1.175 148 A CA 1.454 53.507 52.037 0.025 0.000 0.628 148 A CB -1.625 17.367 19.000 -0.013 0.000 0.814 148 A HN 0.112 nan 8.150 nan 0.000 0.444 149 I N -0.353 120.259 120.570 0.072 0.000 2.179 149 I HA -0.221 3.946 4.170 -0.004 0.000 0.242 149 I C 2.341 178.523 176.117 0.108 0.000 1.088 149 I CA 1.271 62.614 61.300 0.073 0.000 1.357 149 I CB -0.401 37.620 38.000 0.035 0.000 1.051 149 I HN 0.167 nan 8.210 nan 0.000 0.409 150 V N 0.570 120.543 119.914 0.098 0.000 2.343 150 V HA -0.291 3.827 4.120 -0.004 0.000 0.247 150 V C 2.276 178.432 176.094 0.103 0.000 1.051 150 V CA 1.957 64.292 62.300 0.059 0.000 1.036 150 V CB -0.779 31.048 31.823 0.005 0.000 0.654 150 V HN 0.217 nan 8.190 nan 0.000 0.451 151 F N 0.437 120.410 119.950 0.038 0.000 2.134 151 F HA -0.212 4.313 4.527 -0.004 0.000 0.299 151 F C 2.666 178.500 175.800 0.056 0.000 1.097 151 F CA 1.913 59.939 58.000 0.045 0.000 1.264 151 F CB -0.463 38.543 39.000 0.011 0.000 1.001 151 F HN 0.148 nan 8.300 nan 0.000 0.479 152 Q N -1.324 118.617 119.800 0.236 0.000 2.084 152 Q HA -0.266 4.071 4.340 -0.004 0.000 0.202 152 Q C 2.017 178.065 176.000 0.081 0.000 0.978 152 Q CA 1.884 57.767 55.803 0.133 0.000 0.844 152 Q CB -0.479 28.307 28.738 0.081 0.000 0.898 152 Q HN 0.556 nan 8.270 nan 0.000 0.426 153 H N 0.524 119.590 119.070 -0.008 0.000 2.321 153 H HA -0.126 4.428 4.556 -0.004 0.000 0.300 153 H C 1.776 177.049 175.328 -0.093 0.000 1.087 153 H CA 1.620 57.624 56.048 -0.074 0.000 1.319 153 H CB 0.400 30.133 29.762 -0.049 0.000 1.379 153 H HN 0.119 nan 8.280 nan 0.000 0.501 154 E N 0.446 120.771 120.200 0.208 0.000 2.072 154 E HA -0.100 4.247 4.350 -0.004 0.000 0.190 154 E C 2.511 179.178 176.600 0.111 0.000 0.982 154 E CA 0.885 57.408 56.400 0.205 0.000 0.803 154 E CB -0.197 29.555 29.700 0.087 0.000 0.755 154 E HN 0.617 nan 8.360 nan 0.000 0.453 155 I N 1.572 122.192 120.570 0.083 0.000 2.361 155 I HA -0.243 3.924 4.170 -0.004 0.000 0.251 155 I C 1.798 177.928 176.117 0.022 0.000 1.133 155 I CA 1.006 62.351 61.300 0.076 0.000 1.413 155 I CB -0.166 37.898 38.000 0.108 0.000 1.073 155 I HN -0.062 nan 8.210 nan 0.000 0.424 156 D N 0.067 120.432 120.400 -0.058 0.000 2.123 156 D HA -0.204 4.433 4.640 -0.004 0.000 0.196 156 D C 2.133 178.351 176.300 -0.137 0.000 0.992 156 D CA 1.274 55.189 54.000 -0.142 0.000 0.833 156 D CB -0.316 40.317 40.800 -0.278 0.000 0.954 156 D HN 0.351 nan 8.370 nan 0.000 0.455 157 H N 0.117 119.137 119.070 -0.082 0.000 2.387 157 H HA -0.048 4.505 4.556 -0.004 0.000 0.299 157 H C 2.176 177.484 175.328 -0.033 0.000 1.099 157 H CA 0.681 56.689 56.048 -0.066 0.000 1.315 157 H CB -0.275 29.463 29.762 -0.040 0.000 1.380 157 H HN 0.232 nan 8.280 nan 0.000 0.513 158 L N 0.364 121.654 121.223 0.111 0.000 2.456 158 L HA -0.089 4.248 4.340 -0.004 0.000 0.224 158 L C 0.927 177.823 176.870 0.044 0.000 1.148 158 L CA 0.610 55.492 54.840 0.070 0.000 0.825 158 L CB -0.150 41.950 42.059 0.067 0.000 0.937 158 L HN 0.161 nan 8.230 nan 0.000 0.450 159 N N 0.190 118.904 118.700 0.024 0.000 2.234 159 N HA 0.127 4.864 4.740 -0.004 0.000 0.227 159 N C 1.109 176.617 175.510 -0.004 0.000 1.151 159 N CA 0.731 53.786 53.050 0.009 0.000 0.865 159 N CB 1.108 39.594 38.487 -0.000 0.000 1.066 159 N HN 0.268 nan 8.380 nan 0.000 0.515 160 G N 1.276 110.080 108.800 0.007 0.000 2.221 160 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.265 160 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.265 160 G C -0.087 174.786 174.900 -0.045 0.000 1.041 160 G CA 0.042 45.142 45.100 0.001 0.000 0.807 160 G HN 0.346 nan 8.290 nan 0.000 0.502 161 I N 0.601 121.115 120.570 -0.094 0.000 2.404 161 I HA 0.488 4.655 4.170 -0.004 0.000 0.293 161 I C 0.421 176.355 176.117 -0.305 0.000 0.992 161 I CA -0.973 60.222 61.300 -0.175 0.000 1.149 161 I CB 1.450 39.352 38.000 -0.163 0.000 1.315 161 I HN -0.043 nan 8.210 nan 0.000 0.446 162 M N 4.989 124.342 119.600 -0.412 0.000 2.537 162 M HA 0.280 4.758 4.480 -0.004 0.000 0.324 162 M C 0.779 176.670 176.300 -0.682 0.000 1.187 162 M CA -0.659 54.258 55.300 -0.638 0.000 0.993 162 M CB 1.253 33.244 32.600 -1.016 0.000 1.666 162 M HN 0.629 nan 8.290 nan 0.000 0.461 163 F N 1.516 121.095 119.950 -0.618 0.000 2.120 163 F HA -0.258 4.266 4.527 -0.004 0.000 0.300 163 F C 1.817 177.467 175.800 -0.251 0.000 1.095 163 F CA 1.534 59.314 58.000 -0.368 0.000 1.249 163 F CB -1.503 37.402 39.000 -0.158 0.000 0.995 163 F HN 0.643 nan 8.300 nan 0.000 0.480 164 Y N -0.396 119.346 120.300 -0.929 0.000 2.639 164 Y HA 0.044 4.591 4.550 -0.005 0.000 0.297 164 Y C 1.277 177.009 175.900 -0.279 0.000 1.151 164 Y CA 0.386 58.144 58.100 -0.569 0.000 1.335 164 Y CB -1.429 36.610 38.460 -0.700 0.000 0.994 164 Y HN 0.059 nan 8.280 nan 0.000 0.548 165 D N 1.191 121.439 120.400 -0.254 0.000 2.269 165 D HA -0.071 4.566 4.640 -0.004 0.000 0.208 165 D C 1.352 177.598 176.300 -0.090 0.000 0.963 165 D CA 0.934 54.860 54.000 -0.123 0.000 0.864 165 D CB -0.115 40.578 40.800 -0.178 0.000 0.936 165 D HN 0.506 nan 8.370 nan 0.000 0.505 166 R N -0.091 120.354 120.500 -0.092 0.000 2.466 166 R HA 0.319 4.656 4.340 -0.004 0.000 0.279 166 R C 0.232 176.506 176.300 -0.043 0.000 0.976 166 R CA -0.112 55.946 56.100 -0.070 0.000 1.081 166 R CB 0.754 31.004 30.300 -0.083 0.000 1.215 166 R HN 0.108 nan 8.270 nan 0.000 0.546 167 I N 1.260 121.810 120.570 -0.034 0.000 2.392 167 I HA 0.072 4.239 4.170 -0.004 0.000 0.295 167 I C 0.255 176.324 176.117 -0.080 0.000 0.985 167 I CA -0.994 60.273 61.300 -0.055 0.000 1.221 167 I CB 1.152 39.123 38.000 -0.049 0.000 1.366 167 I HN 0.024 nan 8.210 nan 0.000 0.467 168 N N 8.584 127.222 118.700 -0.104 0.000 2.411 168 N HA 0.009 4.747 4.740 -0.004 0.000 0.265 168 N C -1.570 173.888 175.510 -0.088 0.000 1.266 168 N CA -1.104 51.893 53.050 -0.089 0.000 0.889 168 N CB 1.039 39.471 38.487 -0.092 0.000 1.069 168 N HN 0.349 nan 8.380 nan 0.000 0.476 169 P HA -0.005 nan 4.420 nan 0.000 0.229 169 P C 0.503 177.772 177.300 -0.052 0.000 1.160 169 P CA 0.597 63.662 63.100 -0.059 0.000 0.777 169 P CB 0.312 31.985 31.700 -0.045 0.000 0.814 170 A N -0.418 122.375 122.820 -0.046 0.000 1.887 170 A HA 0.036 4.354 4.320 -0.004 0.000 0.212 170 A C 0.981 178.546 177.584 -0.031 0.000 1.198 170 A CA 1.054 53.072 52.037 -0.032 0.000 0.628 170 A CB -0.443 18.543 19.000 -0.022 0.000 0.847 170 A HN 0.110 nan 8.150 nan 0.000 0.449 171 D N -1.640 118.735 120.400 -0.042 0.000 2.386 171 D HA 0.283 4.920 4.640 -0.004 0.000 0.247 171 D C -2.324 173.913 176.300 -0.105 0.000 1.336 171 D CA -1.803 52.178 54.000 -0.032 0.000 0.976 171 D CB 1.611 42.413 40.800 0.003 0.000 1.257 171 D HN -0.054 nan 8.370 nan 0.000 0.570 172 P HA -0.091 nan 4.420 nan 0.000 0.218 172 P C 0.803 177.640 177.300 -0.772 0.000 1.146 172 P CA 0.813 63.642 63.100 -0.451 0.000 0.813 172 P CB -0.001 31.375 31.700 -0.540 0.000 0.778 173 F N -0.996 118.783 119.950 -0.284 0.000 2.668 173 F HA 0.269 4.793 4.527 -0.005 0.000 0.297 173 F C 1.236 176.960 175.800 -0.127 0.000 1.124 173 F CA -0.841 56.869 58.000 -0.482 0.000 1.353 173 F CB -0.511 38.218 39.000 -0.452 0.000 0.992 173 F HN -0.171 nan 8.300 nan 0.000 0.524 174 Q N 1.543 121.352 119.800 0.014 0.000 2.283 174 Q HA 0.091 4.428 4.340 -0.004 0.000 0.301 174 Q C -0.523 175.562 176.000 0.141 0.000 1.063 174 Q CA 0.297 56.140 55.803 0.067 0.000 0.952 174 Q CB 0.749 29.490 28.738 0.005 0.000 1.166 174 Q HN 0.145 nan 8.270 nan 0.000 0.381 175 V N 8.037 128.041 119.914 0.149 0.000 2.334 175 V HA 0.331 4.448 4.120 -0.004 0.000 0.267 175 V C -1.991 174.146 176.094 0.071 0.000 1.040 175 V CA -1.629 60.758 62.300 0.145 0.000 0.866 175 V CB 0.573 32.502 31.823 0.176 0.000 1.019 175 V HN 0.846 nan 8.190 nan 0.000 0.468 176 P HA 0.179 nan 4.420 nan 0.000 0.282 176 P C -0.395 176.948 177.300 0.072 0.000 1.262 176 P CA -0.359 62.761 63.100 0.034 0.000 0.773 176 P CB 0.455 32.156 31.700 0.001 0.000 0.879 177 D N 2.907 123.341 120.400 0.057 0.000 2.502 177 D HA 0.118 4.755 4.640 -0.004 0.000 0.249 177 D C 1.521 177.857 176.300 0.059 0.000 1.188 177 D CA 1.927 55.961 54.000 0.056 0.000 0.890 177 D CB -0.321 40.505 40.800 0.043 0.000 1.140 177 D HN 0.698 nan 8.370 nan 0.000 0.505 178 G N 2.528 111.364 108.800 0.060 0.000 2.217 178 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.246 178 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.246 178 G C 0.493 175.431 174.900 0.064 0.000 0.990 178 G CA 0.376 45.508 45.100 0.053 0.000 0.627 178 G HN 1.011 nan 8.290 nan 0.000 0.522 179 A N 0.260 123.140 122.820 0.100 0.000 2.425 179 A HA 0.664 4.981 4.320 -0.004 0.000 0.249 179 A C 0.505 178.134 177.584 0.075 0.000 1.084 179 A CA -0.001 52.119 52.037 0.139 0.000 0.781 179 A CB 0.203 19.358 19.000 0.260 0.000 1.019 179 A HN 0.795 nan 8.150 nan 0.000 0.490 180 I N 4.267 124.823 120.570 -0.023 0.000 2.322 180 I HA 0.219 4.387 4.170 -0.004 0.000 0.292 180 I C -2.057 173.771 176.117 -0.481 0.000 1.060 180 I CA -1.645 59.558 61.300 -0.162 0.000 1.309 180 I CB 1.117 39.048 38.000 -0.114 0.000 1.415 180 I HN 0.399 nan 8.210 nan 0.000 0.492 181 P HA 0.361 nan 4.420 nan 0.000 0.285 181 P C -0.621 176.355 177.300 -0.541 0.000 1.259 181 P CA -0.185 62.281 63.100 -1.057 0.000 0.794 181 P CB 0.925 32.229 31.700 -0.660 0.000 0.940 182 I N 2.552 122.830 120.570 -0.486 0.000 2.389 182 I HA 0.729 4.896 4.170 -0.004 0.000 0.288 182 I C 0.325 176.353 176.117 -0.149 0.000 0.999 182 I CA -0.156 61.002 61.300 -0.238 0.000 1.129 182 I CB 1.799 39.693 38.000 -0.177 0.000 1.288 182 I HN 0.493 nan 8.210 nan 0.000 0.444 183 G N 4.833 113.576 108.800 -0.095 0.000 2.169 183 G HA2 0.329 4.287 3.960 -0.004 0.000 0.286 183 G HA3 0.329 4.287 3.960 -0.004 0.000 0.286 183 G C -1.633 173.249 174.900 -0.030 0.000 1.742 183 G CA -0.853 44.222 45.100 -0.042 0.000 0.904 183 G HN 0.505 nan 8.290 nan 0.000 0.735 184 R N 0.000 120.491 120.500 -0.015 0.000 2.786 184 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 184 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 184 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 184 R HN 0.000 nan 8.270 nan 0.000 0.535