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 1yq4_1_B DATA FIRST_RESID 6 DATA SEQUENCE AATSRIKKFS IYRWDPDKPG DKPRMQTYEV DLNKCGPMVL DALIKIKNEL DATA SEQUENCE DSTLTFRRSC REGICGSCAM NIAGGNTLAC TKKIDPDLSK TTKIYPLPHM DATA SEQUENCE YVVKDLVPDL SNFYAQYKSI EPYLKKKDES KQGKEQYLQS IEDRQKLDGL DATA SEQUENCE YECILCACCS TSCPSYWWNG DKYLGPAVLM QAYRWMIDSR DDYTEERLAQ DATA SEQUENCE LQDPFSLYRC HTIMNCTRTC PKGLNPGKAI AEIKKMMATY KE 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.590 177.584 0.010 0.000 1.274 6 A CA 0.000 52.042 52.037 0.009 0.000 0.836 6 A CB 0.000 19.005 19.000 0.008 0.000 0.831 7 A N 0.061 122.886 122.820 0.009 0.000 2.258 7 A HA 0.704 5.024 4.320 -0.000 0.000 0.316 7 A C -0.164 177.425 177.584 0.008 0.000 1.279 7 A CA 0.352 52.394 52.037 0.008 0.000 0.876 7 A CB 0.111 19.115 19.000 0.007 0.000 1.170 7 A HN 1.900 nan 8.150 nan 0.000 0.520 8 T N 1.508 116.068 114.554 0.009 0.000 3.416 8 T HA -0.027 4.323 4.350 -0.000 0.000 0.408 8 T C -0.005 174.701 174.700 0.011 0.000 0.764 8 T CA 0.107 62.212 62.100 0.009 0.000 2.140 8 T CB -1.560 67.312 68.868 0.007 0.000 1.743 8 T HN 1.617 nan 8.240 nan 0.000 0.790 9 S N 2.432 118.139 115.700 0.012 0.000 2.661 9 S HA 0.824 5.294 4.470 -0.000 0.000 0.265 9 S C 0.197 174.805 174.600 0.014 0.000 1.225 9 S CA -0.847 57.363 58.200 0.016 0.000 0.986 9 S CB 1.480 64.691 63.200 0.019 0.000 1.008 9 S HN 0.653 nan 8.310 nan 0.000 0.565 10 R N 0.128 120.638 120.500 0.018 0.000 2.984 10 R HA 0.337 4.677 4.340 -0.000 0.000 0.252 10 R C -1.317 174.994 176.300 0.019 0.000 1.842 10 R CA -0.077 56.031 56.100 0.013 0.000 1.389 10 R CB 0.459 30.767 30.300 0.014 0.000 1.454 10 R HN 0.618 nan 8.270 nan 0.000 0.578 11 I N 2.344 122.923 120.570 0.015 0.000 2.421 11 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 11 I C 0.387 176.501 176.117 -0.006 0.000 1.089 11 I CA -0.140 61.172 61.300 0.021 0.000 1.354 11 I CB 0.361 38.374 38.000 0.021 0.000 1.413 11 I HN 0.108 nan 8.210 nan 0.000 0.513 12 K N 7.421 127.819 120.400 -0.004 0.000 2.159 12 K HA 0.436 4.755 4.320 -0.000 0.000 0.266 12 K C -0.853 175.645 176.600 -0.171 0.000 0.975 12 K CA -0.531 55.682 56.287 -0.124 0.000 0.865 12 K CB 1.121 33.526 32.500 -0.158 0.000 1.087 12 K HN 0.362 nan 8.250 nan 0.000 0.446 13 K N 3.053 123.280 120.400 -0.289 0.000 2.138 13 K HA 0.430 4.750 4.320 -0.000 0.000 0.263 13 K C -1.018 175.303 176.600 -0.465 0.000 0.965 13 K CA -0.599 55.566 56.287 -0.204 0.000 0.868 13 K CB 0.992 33.428 32.500 -0.107 0.000 1.083 13 K HN 0.373 nan 8.250 nan 0.000 0.443 14 F N 0.243 120.229 119.950 0.060 0.000 2.547 14 F HA 0.231 4.758 4.527 -0.000 0.000 0.316 14 F C 0.190 176.025 175.800 0.058 0.000 1.121 14 F CA -0.758 57.279 58.000 0.063 0.000 0.911 14 F CB 2.302 41.356 39.000 0.091 0.000 1.179 14 F HN 0.304 nan 8.300 nan 0.000 0.443 15 S N 4.674 120.463 115.700 0.148 0.000 2.474 15 S HA 0.774 5.244 4.470 -0.000 0.000 0.321 15 S C -0.800 173.809 174.600 0.014 0.000 1.080 15 S CA -0.325 57.901 58.200 0.043 0.000 1.106 15 S CB 0.042 63.228 63.200 -0.022 0.000 0.984 15 S HN 0.493 nan 8.310 nan 0.000 0.464 16 I N 4.590 125.194 120.570 0.057 0.000 2.530 16 I HA 0.364 4.534 4.170 -0.000 0.000 0.297 16 I C -0.502 175.630 176.117 0.026 0.000 1.011 16 I CA -1.035 60.290 61.300 0.042 0.000 1.107 16 I CB 1.547 39.654 38.000 0.178 0.000 1.285 16 I HN 0.643 nan 8.210 nan 0.000 0.436 17 Y N 6.206 126.406 120.300 -0.166 0.000 2.497 17 Y HA 0.305 4.855 4.550 -0.000 0.000 0.334 17 Y C -0.222 175.717 175.900 0.065 0.000 1.199 17 Y CA 0.260 58.316 58.100 -0.072 0.000 1.425 17 Y CB 0.366 38.808 38.460 -0.030 0.000 1.291 17 Y HN 0.414 nan 8.280 nan 0.000 0.562 18 R N 5.153 125.521 120.500 -0.219 0.000 2.604 18 R HA 0.256 4.596 4.340 -0.000 0.000 0.281 18 R C -2.268 173.999 176.300 -0.055 0.000 1.020 18 R CA -0.948 55.128 56.100 -0.040 0.000 0.899 18 R CB 1.642 31.940 30.300 -0.004 0.000 1.205 18 R HN 0.914 nan 8.270 nan 0.000 0.450 19 W N 3.161 124.408 121.300 -0.088 0.000 3.775 19 W HA 0.220 4.880 4.660 -0.000 0.000 0.315 19 W C -1.611 174.919 176.519 0.019 0.000 1.169 19 W CA -0.442 56.868 57.345 -0.058 0.000 1.266 19 W CB 1.201 30.648 29.460 -0.022 0.000 1.269 19 W HN 0.395 nan 8.180 nan 0.000 0.471 20 D N 7.660 127.572 120.400 -0.813 0.000 2.329 20 D HA 0.328 4.968 4.640 -0.000 0.000 0.232 20 D C -1.386 174.104 176.300 -1.350 0.000 1.088 20 D CA -1.951 51.594 54.000 -0.759 0.000 0.835 20 D CB 2.633 43.189 40.800 -0.407 0.000 1.078 20 D HN 0.205 nan 8.370 nan 0.000 0.495 21 P HA 0.058 nan 4.420 nan 0.000 0.245 21 P C 0.069 177.111 177.300 -0.430 0.000 1.212 21 P CA 0.329 62.796 63.100 -1.055 0.000 0.774 21 P CB 0.721 32.152 31.700 -0.449 0.000 0.999 22 D N -0.412 119.770 120.400 -0.364 0.000 2.395 22 D HA 0.101 4.741 4.640 -0.000 0.000 0.213 22 D C 0.293 176.491 176.300 -0.169 0.000 1.110 22 D CA 0.218 54.100 54.000 -0.196 0.000 0.835 22 D CB 0.536 41.251 40.800 -0.142 0.000 0.965 22 D HN 0.187 nan 8.370 nan 0.000 0.505 23 K N 2.535 122.799 120.400 -0.226 0.000 2.334 23 K HA 0.233 4.553 4.320 -0.000 0.000 0.265 23 K C -2.522 174.014 176.600 -0.108 0.000 1.039 23 K CA -1.931 54.267 56.287 -0.148 0.000 0.920 23 K CB 1.796 34.199 32.500 -0.162 0.000 1.160 23 K HN -0.135 nan 8.250 nan 0.000 0.451 24 P HA -0.047 nan 4.420 nan 0.000 0.261 24 P C 0.259 177.571 177.300 0.021 0.000 1.183 24 P CA 0.624 63.719 63.100 -0.007 0.000 0.761 24 P CB 0.628 32.326 31.700 -0.003 0.000 0.785 25 G N 2.192 111.033 108.800 0.068 0.000 2.295 25 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.287 25 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.287 25 G C -0.107 174.859 174.900 0.110 0.000 1.055 25 G CA 0.177 45.334 45.100 0.096 0.000 0.922 25 G HN 0.701 nan 8.290 nan 0.000 0.503 26 D N -0.255 120.234 120.400 0.150 0.000 2.283 26 D HA 0.615 5.255 4.640 -0.000 0.000 0.248 26 D C 0.355 176.869 176.300 0.356 0.000 1.072 26 D CA -0.263 53.825 54.000 0.147 0.000 0.929 26 D CB 0.591 41.355 40.800 -0.060 0.000 1.182 26 D HN 0.008 nan 8.370 nan 0.000 0.433 27 K N 2.584 123.135 120.400 0.251 0.000 2.316 27 K HA 0.461 4.781 4.320 -0.000 0.000 0.251 27 K C -2.449 174.266 176.600 0.192 0.000 0.934 27 K CA -2.121 54.291 56.287 0.209 0.000 0.802 27 K CB 1.253 33.805 32.500 0.088 0.000 1.171 27 K HN 0.297 nan 8.250 nan 0.000 0.426 28 P HA 0.030 nan 4.420 nan 0.000 0.264 28 P C -0.402 176.809 177.300 -0.149 0.000 1.183 28 P CA 0.283 63.289 63.100 -0.156 0.000 0.763 28 P CB 0.461 31.981 31.700 -0.300 0.000 0.807 29 R N 2.196 122.570 120.500 -0.210 0.000 2.739 29 R HA 0.646 4.986 4.340 -0.000 0.000 0.271 29 R C -1.192 175.021 176.300 -0.144 0.000 1.010 29 R CA -0.946 55.083 56.100 -0.117 0.000 0.897 29 R CB 1.125 31.389 30.300 -0.061 0.000 1.236 29 R HN 0.162 nan 8.270 nan 0.000 0.466 30 M N 2.154 121.704 119.600 -0.084 0.000 2.209 30 M HA 0.307 4.787 4.480 -0.000 0.000 0.355 30 M C -0.428 175.818 176.300 -0.090 0.000 1.171 30 M CA -0.320 54.931 55.300 -0.081 0.000 1.069 30 M CB 1.304 33.869 32.600 -0.059 0.000 1.622 30 M HN 0.691 nan 8.290 nan 0.000 0.459 31 Q N 1.149 120.888 119.800 -0.102 0.000 2.309 31 Q HA 0.512 4.852 4.340 -0.000 0.000 0.264 31 Q C -1.079 174.737 176.000 -0.306 0.000 1.008 31 Q CA -0.363 55.306 55.803 -0.224 0.000 0.853 31 Q CB 1.755 30.329 28.738 -0.275 0.000 1.314 31 Q HN 0.678 nan 8.270 nan 0.000 0.448 32 T N 3.258 117.583 114.554 -0.382 0.000 2.794 32 T HA 0.474 4.824 4.350 -0.000 0.000 0.280 32 T C -1.331 173.123 174.700 -0.410 0.000 0.987 32 T CA -0.236 61.707 62.100 -0.261 0.000 0.993 32 T CB 0.318 69.109 68.868 -0.128 0.000 0.939 32 T HN 0.361 nan 8.240 nan 0.000 0.449 33 Y N 0.832 121.194 120.300 0.103 0.000 2.446 33 Y HA 0.451 5.001 4.550 -0.000 0.000 0.345 33 Y C 0.574 176.571 175.900 0.161 0.000 0.984 33 Y CA -1.163 57.009 58.100 0.120 0.000 1.058 33 Y CB 1.625 40.157 38.460 0.120 0.000 1.220 33 Y HN 0.551 nan 8.280 nan 0.000 0.455 34 E N 2.149 122.509 120.200 0.266 0.000 2.166 34 E HA 0.623 4.973 4.350 -0.000 0.000 0.275 34 E C -1.312 175.412 176.600 0.207 0.000 0.941 34 E CA -0.749 55.762 56.400 0.184 0.000 0.784 34 E CB 2.228 31.987 29.700 0.099 0.000 1.115 34 E HN 0.276 nan 8.360 nan 0.000 0.399 35 V N 2.258 122.304 119.914 0.221 0.000 2.789 35 V HA 0.150 4.270 4.120 -0.000 0.000 0.311 35 V C -0.745 175.429 176.094 0.133 0.000 1.073 35 V CA -0.934 61.481 62.300 0.193 0.000 0.921 35 V CB 2.255 34.244 31.823 0.276 0.000 1.009 35 V HN 0.643 nan 8.190 nan 0.000 0.426 36 D N 2.890 123.344 120.400 0.090 0.000 2.313 36 D HA 0.311 4.951 4.640 -0.000 0.000 0.239 36 D C 0.898 177.238 176.300 0.065 0.000 1.142 36 D CA -0.117 53.921 54.000 0.064 0.000 0.847 36 D CB 1.218 42.044 40.800 0.044 0.000 1.082 36 D HN 0.447 nan 8.370 nan 0.000 0.480 37 L N 3.212 124.475 121.223 0.066 0.000 2.622 37 L HA 0.017 4.357 4.340 -0.000 0.000 0.233 37 L C 1.438 178.332 176.870 0.041 0.000 1.156 37 L CA 0.175 55.053 54.840 0.063 0.000 0.866 37 L CB -0.278 41.818 42.059 0.062 0.000 0.980 37 L HN 0.386 nan 8.230 nan 0.000 0.448 38 N N 0.707 119.427 118.700 0.033 0.000 2.424 38 N HA -0.009 4.731 4.740 -0.000 0.000 0.178 38 N C 0.611 176.134 175.510 0.021 0.000 1.060 38 N CA 0.713 53.778 53.050 0.024 0.000 0.901 38 N CB 0.386 38.885 38.487 0.020 0.000 0.979 38 N HN 0.370 nan 8.380 nan 0.000 0.451 39 K N -0.107 120.308 120.400 0.025 0.000 3.045 39 K HA 0.279 4.599 4.320 -0.000 0.000 0.211 39 K C -1.009 175.602 176.600 0.018 0.000 1.141 39 K CA -0.149 56.149 56.287 0.019 0.000 1.036 39 K CB 0.933 33.444 32.500 0.019 0.000 0.851 39 K HN -0.070 nan 8.250 nan 0.000 0.462 40 C N -0.353 118.958 119.300 0.019 0.000 3.082 40 C HA 0.599 5.059 4.460 -0.000 0.000 0.324 40 C C 0.600 175.597 174.990 0.012 0.000 1.210 40 C CA -0.548 58.478 59.018 0.013 0.000 1.366 40 C CB 0.913 28.667 27.740 0.023 0.000 1.756 40 C HN 0.742 nan 8.230 nan 0.000 0.485 41 G N 3.828 112.629 108.800 0.001 0.000 2.699 41 G HA2 0.353 4.312 3.960 -0.000 0.000 0.246 41 G HA3 0.353 4.312 3.960 -0.000 0.000 0.246 41 G C -1.075 173.830 174.900 0.008 0.000 1.219 41 G CA -0.239 44.862 45.100 0.002 0.000 0.866 41 G HN 0.683 nan 8.290 nan 0.000 0.572 42 P HA -0.013 nan 4.420 nan 0.000 0.226 42 P C 0.342 177.653 177.300 0.018 0.000 1.153 42 P CA 0.918 64.029 63.100 0.018 0.000 0.777 42 P CB 0.263 31.971 31.700 0.014 0.000 0.794 43 M N -0.665 118.936 119.600 0.001 0.000 2.367 43 M HA 0.119 4.599 4.480 -0.000 0.000 0.339 43 M C 1.632 177.907 176.300 -0.041 0.000 1.177 43 M CA -0.960 54.334 55.300 -0.011 0.000 1.068 43 M CB 1.265 33.854 32.600 -0.019 0.000 1.602 43 M HN -0.339 nan 8.290 nan 0.000 0.457 44 V N 2.258 122.146 119.914 -0.043 0.000 2.453 44 V HA -0.258 3.862 4.120 -0.000 0.000 0.252 44 V C 2.079 178.035 176.094 -0.230 0.000 1.068 44 V CA 1.505 63.733 62.300 -0.120 0.000 1.070 44 V CB -0.782 31.003 31.823 -0.064 0.000 0.664 44 V HN 0.776 nan 8.190 nan 0.000 0.461 45 L N 0.322 121.446 121.223 -0.165 0.000 2.093 45 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 45 L C 2.141 178.916 176.870 -0.159 0.000 1.085 45 L CA 1.944 56.672 54.840 -0.187 0.000 0.755 45 L CB -0.916 41.092 42.059 -0.085 0.000 0.904 45 L HN 0.322 nan 8.230 nan 0.000 0.435 46 D N 0.012 120.347 120.400 -0.107 0.000 2.149 46 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 46 D C 2.119 178.338 176.300 -0.135 0.000 0.990 46 D CA 1.574 55.526 54.000 -0.080 0.000 0.839 46 D CB -0.077 40.696 40.800 -0.045 0.000 0.948 46 D HN 0.525 nan 8.370 nan 0.000 0.460 47 A N 0.763 123.449 122.820 -0.223 0.000 1.898 47 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 47 A C 2.434 179.757 177.584 -0.434 0.000 1.181 47 A CA 0.694 52.516 52.037 -0.359 0.000 0.620 47 A CB -0.676 17.930 19.000 -0.657 0.000 0.819 47 A HN 0.169 nan 8.150 nan 0.000 0.442 48 L N -0.714 120.219 121.223 -0.483 0.000 2.093 48 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 48 L C 2.453 179.192 176.870 -0.219 0.000 1.085 48 L CA 1.128 55.629 54.840 -0.565 0.000 0.755 48 L CB -0.447 40.995 42.059 -1.029 0.000 0.904 48 L HN 0.368 nan 8.230 nan 0.000 0.435 49 I N -0.175 120.358 120.570 -0.061 0.000 2.252 49 I HA -0.297 3.872 4.170 -0.000 0.000 0.245 49 I C 2.682 178.805 176.117 0.010 0.000 1.102 49 I CA 1.211 62.575 61.300 0.108 0.000 1.385 49 I CB -0.206 37.843 38.000 0.081 0.000 1.064 49 I HN 0.213 nan 8.210 nan 0.000 0.414 50 K N 1.427 121.793 120.400 -0.056 0.000 2.103 50 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 50 K C 2.061 178.617 176.600 -0.073 0.000 1.048 50 K CA 1.579 57.832 56.287 -0.056 0.000 0.930 50 K CB -0.082 32.380 32.500 -0.064 0.000 0.716 50 K HN 0.259 nan 8.250 nan 0.000 0.444 51 I N 0.782 121.265 120.570 -0.145 0.000 2.252 51 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 51 I C 2.585 178.614 176.117 -0.146 0.000 1.102 51 I CA 1.134 62.304 61.300 -0.216 0.000 1.385 51 I CB -0.206 37.502 38.000 -0.488 0.000 1.064 51 I HN 0.196 nan 8.210 nan 0.000 0.414 52 K N 0.896 121.260 120.400 -0.060 0.000 2.097 52 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 52 K C 1.869 178.458 176.600 -0.017 0.000 1.050 52 K CA 1.392 57.676 56.287 -0.006 0.000 0.938 52 K CB 0.037 32.578 32.500 0.068 0.000 0.718 52 K HN 0.254 nan 8.250 nan 0.000 0.442 53 N N 0.996 119.688 118.700 -0.013 0.000 2.216 53 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 53 N C 0.850 176.354 175.510 -0.010 0.000 1.017 53 N CA 1.266 54.309 53.050 -0.012 0.000 0.861 53 N CB 0.116 38.598 38.487 -0.008 0.000 0.986 53 N HN 0.375 nan 8.380 nan 0.000 0.428 54 E N -0.805 119.387 120.200 -0.013 0.000 2.490 54 E HA 0.257 4.607 4.350 -0.000 0.000 0.209 54 E C 1.017 177.626 176.600 0.014 0.000 0.971 54 E CA 0.089 56.489 56.400 0.000 0.000 0.988 54 E CB 0.794 30.495 29.700 0.002 0.000 1.029 54 E HN 0.208 nan 8.360 nan 0.000 0.496 55 L N -0.597 120.634 121.223 0.013 0.000 2.860 55 L HA 0.299 4.639 4.340 -0.000 0.000 0.251 55 L C 0.005 176.921 176.870 0.077 0.000 1.041 55 L CA 0.009 54.884 54.840 0.058 0.000 0.985 55 L CB 1.018 43.141 42.059 0.106 0.000 1.656 55 L HN -0.117 nan 8.230 nan 0.000 0.526 56 D N -0.100 120.318 120.400 0.030 0.000 2.752 56 D HA 0.086 4.725 4.640 -0.000 0.000 0.242 56 D C 0.683 176.991 176.300 0.013 0.000 1.295 56 D CA 0.068 54.103 54.000 0.058 0.000 0.846 56 D CB 0.753 41.660 40.800 0.178 0.000 1.454 56 D HN 0.039 nan 8.370 nan 0.000 0.535 57 S N 0.123 115.826 115.700 0.004 0.000 2.641 57 S HA -0.130 4.340 4.470 -0.000 0.000 0.239 57 S C 1.517 176.106 174.600 -0.018 0.000 0.972 57 S CA 1.014 59.205 58.200 -0.015 0.000 0.954 57 S CB -0.627 62.561 63.200 -0.021 0.000 0.767 57 S HN 0.476 nan 8.310 nan 0.000 0.539 58 T N -1.512 113.047 114.554 0.008 0.000 3.040 58 T HA 0.315 4.665 4.350 -0.000 0.000 0.250 58 T C 0.353 175.072 174.700 0.031 0.000 1.058 58 T CA -0.536 61.568 62.100 0.007 0.000 0.988 58 T CB -0.327 68.550 68.868 0.015 0.000 0.993 58 T HN 0.282 nan 8.240 nan 0.000 0.519 59 L N 3.787 125.044 121.223 0.057 0.000 2.433 59 L HA 0.415 4.755 4.340 -0.000 0.000 0.275 59 L C -0.441 176.504 176.870 0.126 0.000 1.128 59 L CA 0.417 55.331 54.840 0.124 0.000 0.875 59 L CB -0.034 42.079 42.059 0.091 0.000 1.171 59 L HN 0.140 nan 8.230 nan 0.000 0.463 60 T N 6.411 121.045 114.554 0.133 0.000 2.895 60 T HA 0.813 5.163 4.350 -0.000 0.000 0.283 60 T C -0.724 174.088 174.700 0.186 0.000 1.014 60 T CA -0.086 62.011 62.100 -0.005 0.000 1.037 60 T CB 1.050 69.919 68.868 0.003 0.000 1.006 60 T HN 0.491 nan 8.240 nan 0.000 0.468 61 F N -1.554 118.400 119.950 0.007 0.000 2.878 61 F HA 0.584 5.111 4.527 -0.000 0.000 0.322 61 F C -1.178 174.626 175.800 0.005 0.000 1.154 61 F CA -1.644 56.362 58.000 0.010 0.000 0.896 61 F CB 0.976 39.970 39.000 -0.009 0.000 1.313 61 F HN 0.282 nan 8.300 nan 0.000 0.451 62 R N 1.702 122.348 120.500 0.243 0.000 2.428 62 R HA 0.810 5.150 4.340 -0.000 0.000 0.294 62 R C -0.606 175.817 176.300 0.205 0.000 1.000 62 R CA -1.017 55.162 56.100 0.132 0.000 0.960 62 R CB 1.642 32.004 30.300 0.103 0.000 1.076 62 R HN 0.864 nan 8.270 nan 0.000 0.475 63 R N 0.029 120.597 120.500 0.113 0.000 2.709 63 R HA 0.342 4.682 4.340 -0.000 0.000 0.270 63 R C -1.249 175.083 176.300 0.054 0.000 1.038 63 R CA -0.580 55.589 56.100 0.116 0.000 0.872 63 R CB 1.330 31.743 30.300 0.189 0.000 1.259 63 R HN 0.691 nan 8.270 nan 0.000 0.473 64 S N -0.375 115.353 115.700 0.046 0.000 6.019 64 S HA -0.042 4.428 4.470 -0.000 0.000 0.113 64 S C 1.563 176.178 174.600 0.025 0.000 1.136 64 S CA 0.614 58.831 58.200 0.027 0.000 1.404 64 S CB -0.935 62.279 63.200 0.023 0.000 2.048 64 S HN 0.899 nan 8.310 nan 0.000 0.602 65 C N 4.496 123.810 119.300 0.024 0.000 2.413 65 C HA 0.274 4.734 4.460 -0.000 0.000 0.276 65 C C 2.001 177.002 174.990 0.018 0.000 1.248 65 C CA 1.859 60.889 59.018 0.019 0.000 1.742 65 C CB -1.509 26.242 27.740 0.019 0.000 2.017 65 C HN 0.946 nan 8.230 nan 0.000 0.481 66 R N 1.578 122.090 120.500 0.021 0.000 3.994 66 R HA -0.230 4.110 4.340 -0.000 0.000 0.403 66 R C 0.324 176.629 176.300 0.009 0.000 1.126 66 R CA 2.023 58.133 56.100 0.017 0.000 1.143 66 R CB -2.176 28.134 30.300 0.017 0.000 1.695 66 R HN 0.947 nan 8.270 nan 0.000 0.555 67 E N -1.472 118.733 120.200 0.009 0.000 2.876 67 E HA 0.293 4.643 4.350 -0.000 0.000 0.208 67 E C 0.622 177.224 176.600 0.002 0.000 0.981 67 E CA -0.026 56.377 56.400 0.005 0.000 1.174 67 E CB 0.776 30.479 29.700 0.006 0.000 1.047 67 E HN 0.401 nan 8.360 nan 0.000 0.477 68 G N 1.698 110.499 108.800 0.002 0.000 2.221 68 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.265 68 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.265 68 G C 0.466 175.363 174.900 -0.004 0.000 1.041 68 G CA 0.719 45.817 45.100 -0.003 0.000 0.807 68 G HN 0.420 nan 8.290 nan 0.000 0.502 69 I N -0.509 120.063 120.570 0.003 0.000 4.312 69 I HA 0.203 4.373 4.170 -0.000 0.000 0.324 69 I C 2.424 178.548 176.117 0.011 0.000 1.298 69 I CA 0.946 62.248 61.300 0.004 0.000 1.231 69 I CB -0.015 37.990 38.000 0.009 0.000 1.152 69 I HN 0.649 nan 8.210 nan 0.000 0.421 70 C N 0.442 119.751 119.300 0.016 0.000 2.495 70 C HA 0.503 4.963 4.460 -0.000 0.000 0.275 70 C C 2.146 177.153 174.990 0.029 0.000 1.392 70 C CA 0.359 59.392 59.018 0.025 0.000 1.766 70 C CB -0.963 26.793 27.740 0.027 0.000 1.933 70 C HN 0.751 nan 8.230 nan 0.000 0.519 71 G N 0.921 109.733 108.800 0.020 0.000 2.184 71 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.264 71 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.264 71 G C 1.075 175.990 174.900 0.026 0.000 0.975 71 G CA 0.913 46.023 45.100 0.017 0.000 0.642 71 G HN 0.634 nan 8.290 nan 0.000 0.536 72 S N -0.255 115.469 115.700 0.040 0.000 2.359 72 S HA -0.214 4.256 4.470 -0.000 0.000 0.224 72 S C 2.539 177.169 174.600 0.051 0.000 1.035 72 S CA 1.968 60.200 58.200 0.054 0.000 1.018 72 S CB -0.654 62.582 63.200 0.059 0.000 0.876 72 S HN 1.602 nan 8.310 nan 0.000 0.448 73 C N 2.497 121.825 119.300 0.046 0.000 2.507 73 C HA 0.695 5.155 4.460 -0.000 0.000 0.301 73 C C 1.080 176.076 174.990 0.009 0.000 1.351 73 C CA -1.387 57.659 59.018 0.047 0.000 1.650 73 C CB -2.408 25.358 27.740 0.043 0.000 1.676 73 C HN 0.409 nan 8.230 nan 0.000 0.594 74 A N 2.075 124.890 122.820 -0.009 0.000 2.520 74 A HA 0.576 4.896 4.320 -0.000 0.000 0.245 74 A C 0.093 177.659 177.584 -0.030 0.000 1.072 74 A CA 0.764 52.781 52.037 -0.034 0.000 0.761 74 A CB -0.089 18.870 19.000 -0.069 0.000 1.004 74 A HN 1.004 nan 8.150 nan 0.000 0.499 75 M N 1.371 120.956 119.600 -0.025 0.000 3.008 75 M HA 0.437 4.917 4.480 -0.000 0.000 0.271 75 M C -1.050 175.253 176.300 0.004 0.000 1.265 75 M CA -0.872 54.421 55.300 -0.013 0.000 0.817 75 M CB 1.595 34.188 32.600 -0.011 0.000 1.638 75 M HN 0.508 nan 8.290 nan 0.000 0.479 76 N N 1.309 120.029 118.700 0.035 0.000 2.437 76 N HA 0.544 5.284 4.740 -0.000 0.000 0.259 76 N C -1.925 173.651 175.510 0.110 0.000 0.983 76 N CA -0.242 52.848 53.050 0.067 0.000 0.937 76 N CB 0.875 39.404 38.487 0.069 0.000 1.122 76 N HN 0.630 nan 8.380 nan 0.000 0.499 77 I N 2.674 123.294 120.570 0.083 0.000 2.410 77 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 77 I C 0.601 176.775 176.117 0.094 0.000 1.009 77 I CA -0.692 60.664 61.300 0.093 0.000 1.111 77 I CB 1.644 39.681 38.000 0.061 0.000 1.262 77 I HN 0.636 nan 8.210 nan 0.000 0.443 78 A N 4.750 127.641 122.820 0.119 0.000 2.667 78 A HA -0.069 4.251 4.320 -0.000 0.000 0.298 78 A C 1.420 179.052 177.584 0.081 0.000 1.483 78 A CA 0.862 52.956 52.037 0.095 0.000 0.738 78 A CB -1.847 17.192 19.000 0.065 0.000 1.067 78 A HN 1.859 nan 8.150 nan 0.000 0.451 79 G N -2.519 106.339 108.800 0.097 0.000 2.196 79 G HA2 0.135 4.095 3.960 -0.000 0.000 0.268 79 G HA3 0.135 4.095 3.960 -0.000 0.000 0.268 79 G C 1.451 176.381 174.900 0.051 0.000 0.975 79 G CA 1.283 46.417 45.100 0.058 0.000 0.648 79 G HN 2.758 nan 8.290 nan 0.000 0.538 80 G N -0.749 108.082 108.800 0.053 0.000 2.524 80 G HA2 0.562 4.522 3.960 -0.000 0.000 0.310 80 G HA3 0.562 4.522 3.960 -0.000 0.000 0.310 80 G C -0.714 174.205 174.900 0.033 0.000 1.279 80 G CA -0.694 44.430 45.100 0.040 0.000 0.974 80 G HN 0.183 nan 8.290 nan 0.000 0.484 81 N N 0.496 119.209 118.700 0.021 0.000 2.488 81 N HA 0.609 5.349 4.740 -0.000 0.000 0.274 81 N C 0.093 175.598 175.510 -0.008 0.000 1.111 81 N CA 0.103 53.156 53.050 0.004 0.000 0.974 81 N CB 1.742 40.224 38.487 -0.009 0.000 1.089 81 N HN 0.565 nan 8.380 nan 0.000 0.465 82 T N 0.494 115.042 114.554 -0.011 0.000 2.661 82 T HA 0.476 4.826 4.350 -0.000 0.000 0.305 82 T C -1.648 173.040 174.700 -0.020 0.000 1.441 82 T CA -0.645 61.446 62.100 -0.015 0.000 0.999 82 T CB 0.241 69.107 68.868 -0.004 0.000 1.650 82 T HN 0.211 nan 8.240 nan 0.000 0.489 83 L N 2.424 123.635 121.223 -0.019 0.000 2.272 83 L HA 0.601 4.941 4.340 -0.000 0.000 0.289 83 L C 1.746 178.602 176.870 -0.023 0.000 1.032 83 L CA -0.759 54.069 54.840 -0.020 0.000 0.810 83 L CB 1.338 43.387 42.059 -0.016 0.000 1.205 83 L HN 0.906 nan 8.230 nan 0.000 0.422 84 A N 2.388 125.186 122.820 -0.036 0.000 1.940 84 A HA -0.216 4.103 4.320 -0.000 0.000 0.219 84 A C 2.153 179.706 177.584 -0.052 0.000 1.176 84 A CA 2.006 54.006 52.037 -0.062 0.000 0.631 84 A CB -0.842 18.084 19.000 -0.124 0.000 0.814 84 A HN 1.015 nan 8.150 nan 0.000 0.446 85 C N -1.667 117.613 119.300 -0.032 0.000 2.472 85 C HA 0.128 4.588 4.460 -0.000 0.000 0.278 85 C C 2.014 176.996 174.990 -0.014 0.000 1.447 85 C CA 1.236 60.242 59.018 -0.020 0.000 1.773 85 C CB -1.732 26.006 27.740 -0.003 0.000 1.793 85 C HN 0.700 nan 8.230 nan 0.000 0.544 86 T N -4.053 110.494 114.554 -0.013 0.000 3.111 86 T HA 0.242 4.592 4.350 -0.000 0.000 0.284 86 T C -0.095 174.602 174.700 -0.005 0.000 0.983 86 T CA -0.112 61.983 62.100 -0.008 0.000 0.900 86 T CB -0.120 68.743 68.868 -0.008 0.000 1.132 86 T HN 0.324 nan 8.240 nan 0.000 0.531 87 K N 2.959 123.356 120.400 -0.005 0.000 2.264 87 K HA 0.384 4.704 4.320 -0.000 0.000 0.277 87 K C -0.140 176.468 176.600 0.014 0.000 1.067 87 K CA -0.588 55.702 56.287 0.005 0.000 0.900 87 K CB 0.521 33.025 32.500 0.007 0.000 1.124 87 K HN -0.093 nan 8.250 nan 0.000 0.469 88 K N 3.980 124.391 120.400 0.019 0.000 2.485 88 K HA 0.059 4.379 4.320 -0.000 0.000 0.277 88 K C 0.327 176.957 176.600 0.050 0.000 0.990 88 K CA 0.082 56.386 56.287 0.028 0.000 0.994 88 K CB 0.277 32.791 32.500 0.023 0.000 0.906 88 K HN 0.663 nan 8.250 nan 0.000 0.488 89 I N 1.939 122.551 120.570 0.071 0.000 2.588 89 I HA -0.098 4.072 4.170 -0.000 0.000 0.283 89 I C 0.963 177.123 176.117 0.072 0.000 1.119 89 I CA -0.134 61.240 61.300 0.123 0.000 1.419 89 I CB 0.368 38.473 38.000 0.175 0.000 1.394 89 I HN 0.395 nan 8.210 nan 0.000 0.562 90 D N 8.737 129.168 120.400 0.051 0.000 2.358 90 D HA 0.104 4.744 4.640 -0.000 0.000 0.258 90 D C -1.632 174.663 176.300 -0.009 0.000 1.223 90 D CA -1.880 52.126 54.000 0.010 0.000 0.886 90 D CB 1.380 42.174 40.800 -0.010 0.000 1.120 90 D HN 0.218 nan 8.370 nan 0.000 0.482 91 P HA -0.039 nan 4.420 nan 0.000 0.234 91 P C 0.015 177.303 177.300 -0.019 0.000 1.167 91 P CA 0.253 63.350 63.100 -0.004 0.000 0.763 91 P CB 0.148 31.850 31.700 0.005 0.000 0.835 92 D N 0.508 120.892 120.400 -0.028 0.000 2.348 92 D HA 0.003 4.643 4.640 -0.000 0.000 0.259 92 D C 1.196 177.465 176.300 -0.052 0.000 1.296 92 D CA 0.070 54.050 54.000 -0.032 0.000 0.931 92 D CB 0.111 40.894 40.800 -0.028 0.000 1.067 92 D HN 0.040 nan 8.370 nan 0.000 0.503 93 L N 2.800 123.997 121.223 -0.044 0.000 2.450 93 L HA -0.162 4.178 4.340 -0.000 0.000 0.224 93 L C 2.174 179.009 176.870 -0.058 0.000 1.149 93 L CA 0.844 55.651 54.840 -0.056 0.000 0.816 93 L CB -0.391 41.647 42.059 -0.035 0.000 0.932 93 L HN 0.373 nan 8.230 nan 0.000 0.449 94 S N -1.510 114.162 115.700 -0.046 0.000 2.603 94 S HA 0.048 4.518 4.470 -0.000 0.000 0.220 94 S C 0.603 175.174 174.600 -0.049 0.000 0.967 94 S CA -0.102 58.074 58.200 -0.040 0.000 0.920 94 S CB -0.082 63.102 63.200 -0.027 0.000 0.773 94 S HN 0.313 nan 8.310 nan 0.000 0.529 95 K N 1.115 121.474 120.400 -0.069 0.000 2.316 95 K HA 0.455 4.775 4.320 -0.000 0.000 0.251 95 K C -1.174 175.351 176.600 -0.125 0.000 0.934 95 K CA -0.491 55.751 56.287 -0.075 0.000 0.802 95 K CB 1.878 34.342 32.500 -0.061 0.000 1.171 95 K HN -0.050 nan 8.250 nan 0.000 0.426 96 T N 1.971 116.461 114.554 -0.107 0.000 2.743 96 T HA 0.163 4.513 4.350 -0.000 0.000 0.292 96 T C -0.217 174.408 174.700 -0.125 0.000 0.972 96 T CA -0.427 61.585 62.100 -0.148 0.000 0.967 96 T CB 0.821 69.638 68.868 -0.084 0.000 0.926 96 T HN 0.388 nan 8.240 nan 0.000 0.459 97 T N 5.331 119.754 114.554 -0.217 0.000 2.814 97 T HA 0.189 4.539 4.350 -0.000 0.000 0.297 97 T C 0.422 175.155 174.700 0.055 0.000 0.956 97 T CA -0.318 61.741 62.100 -0.068 0.000 1.123 97 T CB 0.324 69.162 68.868 -0.050 0.000 0.902 97 T HN 0.350 nan 8.240 nan 0.000 0.528 98 K N 3.569 124.020 120.400 0.085 0.000 2.183 98 K HA 0.491 4.811 4.320 -0.000 0.000 0.274 98 K C -0.417 176.242 176.600 0.098 0.000 1.009 98 K CA -0.449 55.884 56.287 0.077 0.000 0.888 98 K CB 1.286 33.895 32.500 0.182 0.000 1.078 98 K HN 0.531 nan 8.250 nan 0.000 0.459 99 I N 3.993 124.541 120.570 -0.036 0.000 2.418 99 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 99 I C -0.904 175.135 176.117 -0.130 0.000 1.008 99 I CA -0.854 60.448 61.300 0.003 0.000 1.104 99 I CB 0.785 38.794 38.000 0.015 0.000 1.264 99 I HN 0.516 nan 8.210 nan 0.000 0.438 100 Y N 6.094 126.407 120.300 0.023 0.000 2.662 100 Y HA 0.562 5.111 4.550 -0.000 0.000 0.335 100 Y C -2.422 173.407 175.900 -0.118 0.000 1.066 100 Y CA -2.364 55.704 58.100 -0.053 0.000 1.116 100 Y CB 1.327 39.722 38.460 -0.109 0.000 1.308 100 Y HN 0.336 nan 8.280 nan 0.000 0.502 101 P HA 0.218 nan 4.420 nan 0.000 0.279 101 P C -0.829 176.419 177.300 -0.086 0.000 1.276 101 P CA -0.603 62.444 63.100 -0.088 0.000 0.801 101 P CB 0.655 32.248 31.700 -0.178 0.000 1.127 102 L N 1.542 122.721 121.223 -0.074 0.000 2.525 102 L HA 0.064 4.404 4.340 -0.000 0.000 0.278 102 L C -1.925 174.884 176.870 -0.101 0.000 1.218 102 L CA -1.263 53.535 54.840 -0.071 0.000 0.878 102 L CB -0.553 41.453 42.059 -0.088 0.000 1.127 102 L HN 0.226 nan 8.230 nan 0.000 0.492 103 P HA -0.033 nan 4.420 nan 0.000 0.266 103 P C -0.333 176.856 177.300 -0.185 0.000 1.195 103 P CA 0.225 63.210 63.100 -0.192 0.000 0.768 103 P CB 0.227 31.824 31.700 -0.171 0.000 0.838 104 H N 0.403 119.191 119.070 -0.469 0.000 2.677 104 H HA -0.166 4.390 4.556 -0.000 0.000 0.321 104 H C -0.813 174.339 175.328 -0.293 0.000 1.171 104 H CA 0.387 56.170 56.048 -0.443 0.000 1.139 104 H CB -1.049 28.364 29.762 -0.582 0.000 1.515 104 H HN 0.180 nan 8.280 nan 0.000 0.423 105 M N 0.770 120.201 119.600 -0.282 0.000 2.572 105 M HA 0.249 4.728 4.480 -0.000 0.000 0.299 105 M C -0.295 175.825 176.300 -0.300 0.000 1.205 105 M CA -0.768 54.413 55.300 -0.199 0.000 0.876 105 M CB 1.062 33.616 32.600 -0.075 0.000 1.728 105 M HN 0.124 nan 8.290 nan 0.000 0.458 106 Y N 0.895 121.160 120.300 -0.058 0.000 2.569 106 Y HA 0.203 4.753 4.550 -0.000 0.000 0.332 106 Y C 0.578 176.458 175.900 -0.033 0.000 1.120 106 Y CA 0.087 58.147 58.100 -0.066 0.000 1.416 106 Y CB 0.150 38.593 38.460 -0.027 0.000 1.210 106 Y HN 0.253 nan 8.280 nan 0.000 0.528 107 V N 6.055 126.010 119.914 0.069 0.000 2.427 107 V HA -0.006 4.114 4.120 -0.000 0.000 0.268 107 V C 0.790 177.042 176.094 0.263 0.000 1.046 107 V CA -0.198 62.181 62.300 0.131 0.000 0.970 107 V CB 0.802 32.713 31.823 0.146 0.000 1.001 107 V HN 0.814 nan 8.190 nan 0.000 0.476 108 V N 3.971 124.047 119.914 0.271 0.000 2.346 108 V HA 0.050 4.170 4.120 -0.000 0.000 0.244 108 V C 0.759 177.088 176.094 0.392 0.000 1.037 108 V CA 1.447 63.927 62.300 0.301 0.000 1.029 108 V CB -0.295 31.645 31.823 0.195 0.000 0.663 108 V HN 0.913 nan 8.190 nan 0.000 0.454 109 K N -1.027 119.579 120.400 0.344 0.000 2.580 109 K HA 0.268 4.588 4.320 -0.000 0.000 0.258 109 K C -0.656 176.129 176.600 0.309 0.000 0.936 109 K CA -0.218 56.263 56.287 0.324 0.000 0.852 109 K CB 1.368 33.953 32.500 0.141 0.000 1.329 109 K HN 0.057 nan 8.250 nan 0.000 0.430 110 D N 1.398 122.022 120.400 0.375 0.000 4.187 110 D HA -0.310 4.330 4.640 -0.000 0.000 0.175 110 D C 0.718 177.250 176.300 0.386 0.000 0.709 110 D CA 2.410 56.635 54.000 0.375 0.000 1.055 110 D CB -0.501 40.453 40.800 0.257 0.000 0.477 110 D HN 0.575 nan 8.370 nan 0.000 0.438 111 L N 0.558 121.945 121.223 0.272 0.000 2.741 111 L HA 0.246 4.586 4.340 -0.000 0.000 0.237 111 L C 0.046 177.005 176.870 0.148 0.000 1.178 111 L CA -0.165 54.786 54.840 0.185 0.000 0.973 111 L CB 0.590 42.748 42.059 0.165 0.000 1.255 111 L HN -0.046 nan 8.230 nan 0.000 0.498 112 V N 2.580 122.594 119.914 0.167 0.000 2.311 112 V HA 0.322 4.442 4.120 -0.000 0.000 0.275 112 V C -2.051 174.114 176.094 0.119 0.000 1.022 112 V CA -1.392 60.988 62.300 0.133 0.000 0.830 112 V CB 1.249 33.153 31.823 0.135 0.000 1.012 112 V HN 0.024 nan 8.190 nan 0.000 0.452 113 P HA 0.238 nan 4.420 nan 0.000 0.286 113 P C -1.008 176.336 177.300 0.073 0.000 1.261 113 P CA -0.452 62.679 63.100 0.052 0.000 0.821 113 P CB 1.569 33.261 31.700 -0.014 0.000 1.013 114 D N 2.599 123.063 120.400 0.107 0.000 2.393 114 D HA 0.097 4.737 4.640 -0.000 0.000 0.232 114 D C 0.630 176.978 176.300 0.080 0.000 1.192 114 D CA -0.150 53.922 54.000 0.119 0.000 0.882 114 D CB -0.199 40.693 40.800 0.153 0.000 1.038 114 D HN 0.219 nan 8.370 nan 0.000 0.499 115 L N 2.784 124.017 121.223 0.017 0.000 2.627 115 L HA 0.008 4.347 4.340 -0.000 0.000 0.232 115 L C 2.102 178.895 176.870 -0.130 0.000 1.150 115 L CA -0.084 54.654 54.840 -0.170 0.000 0.917 115 L CB -0.236 41.517 42.059 -0.510 0.000 1.104 115 L HN 0.304 nan 8.230 nan 0.000 0.445 116 S N -0.376 115.399 115.700 0.126 0.000 2.382 116 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 116 S C 1.751 176.474 174.600 0.204 0.000 1.027 116 S CA 1.582 59.928 58.200 0.243 0.000 0.991 116 S CB -0.422 62.902 63.200 0.206 0.000 0.823 116 S HN 0.526 nan 8.310 nan 0.000 0.469 117 N N 1.318 120.119 118.700 0.168 0.000 2.142 117 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 117 N C 1.379 177.013 175.510 0.206 0.000 1.023 117 N CA 1.242 54.395 53.050 0.171 0.000 0.852 117 N CB -0.612 37.974 38.487 0.166 0.000 0.998 117 N HN 0.425 nan 8.380 nan 0.000 0.424 118 F N 0.070 120.034 119.950 0.024 0.000 2.102 118 F HA -0.172 4.354 4.527 -0.000 0.000 0.298 118 F C 1.545 177.361 175.800 0.027 0.000 1.105 118 F CA 1.462 59.448 58.000 -0.023 0.000 1.239 118 F CB -0.554 38.312 39.000 -0.224 0.000 0.991 118 F HN 0.047 nan 8.300 nan 0.000 0.474 119 Y N 0.472 120.930 120.300 0.264 0.000 2.181 119 Y HA -0.099 4.451 4.550 -0.000 0.000 0.288 119 Y C 2.641 178.607 175.900 0.110 0.000 1.146 119 Y CA 0.808 59.002 58.100 0.157 0.000 1.164 119 Y CB -1.615 36.961 38.460 0.194 0.000 0.982 119 Y HN 0.172 nan 8.280 nan 0.000 0.515 120 A N -0.222 122.746 122.820 0.247 0.000 1.972 120 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 120 A C 2.139 179.775 177.584 0.086 0.000 1.169 120 A CA 1.611 53.737 52.037 0.148 0.000 0.635 120 A CB -0.636 18.436 19.000 0.120 0.000 0.810 120 A HN 0.540 nan 8.150 nan 0.000 0.446 121 Q N -2.112 117.728 119.800 0.066 0.000 2.119 121 Q HA -0.178 4.162 4.340 -0.000 0.000 0.201 121 Q C 1.985 177.989 176.000 0.007 0.000 0.972 121 Q CA 1.645 57.458 55.803 0.018 0.000 0.847 121 Q CB -0.311 28.430 28.738 0.005 0.000 0.903 121 Q HN 0.835 nan 8.270 nan 0.000 0.433 122 Y N 1.855 122.061 120.300 -0.156 0.000 2.163 122 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 122 Y C 1.752 177.613 175.900 -0.066 0.000 1.136 122 Y CA 1.529 59.544 58.100 -0.142 0.000 1.147 122 Y CB 0.000 38.371 38.460 -0.149 0.000 0.987 122 Y HN -0.105 nan 8.280 nan 0.000 0.509 123 K N -0.052 120.320 120.400 -0.046 0.000 2.103 123 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 123 K C 2.203 178.706 176.600 -0.162 0.000 1.048 123 K CA 1.785 57.988 56.287 -0.140 0.000 0.930 123 K CB -0.522 31.977 32.500 -0.002 0.000 0.716 123 K HN 0.466 nan 8.250 nan 0.000 0.444 124 S N 1.581 117.223 115.700 -0.097 0.000 2.469 124 S HA -0.100 4.370 4.470 -0.000 0.000 0.238 124 S C 1.845 176.358 174.600 -0.145 0.000 0.998 124 S CA 0.976 59.122 58.200 -0.091 0.000 0.957 124 S CB -0.753 62.425 63.200 -0.037 0.000 0.764 124 S HN 0.488 nan 8.310 nan 0.000 0.514 125 I N -1.566 118.878 120.570 -0.210 0.000 3.875 125 I HA 0.340 4.509 4.170 -0.000 0.000 0.329 125 I C -0.354 175.514 176.117 -0.414 0.000 1.295 125 I CA -0.361 60.804 61.300 -0.226 0.000 1.129 125 I CB -0.717 37.201 38.000 -0.138 0.000 1.008 125 I HN 0.036 nan 8.210 nan 0.000 0.413 126 E N 1.894 121.752 120.200 -0.571 0.000 2.393 126 E HA -0.141 4.209 4.350 -0.000 0.000 0.169 126 E C -2.140 173.598 176.600 -1.437 0.000 1.591 126 E CA 0.070 55.800 56.400 -1.116 0.000 0.661 126 E CB -1.117 27.964 29.700 -1.032 0.000 1.097 126 E HN 0.451 nan 8.360 nan 0.000 0.356 127 P HA 0.082 nan 4.420 nan 0.000 0.238 127 P C -1.103 175.538 177.300 -1.098 0.000 1.794 127 P CA 0.347 62.833 63.100 -1.023 0.000 1.088 127 P CB -0.594 30.735 31.700 -0.619 0.000 1.923 128 Y N -0.412 118.850 120.300 -1.730 0.000 2.638 128 Y HA 0.381 4.931 4.550 -0.000 0.000 0.334 128 Y C -1.353 173.775 175.900 -1.287 0.000 1.182 128 Y CA -2.051 55.266 58.100 -1.305 0.000 1.102 128 Y CB 0.034 38.148 38.460 -0.576 0.000 1.343 128 Y HN -0.096 nan 8.280 nan 0.000 0.463 129 L N 3.132 124.065 121.223 -0.484 0.000 2.462 129 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 129 L C -0.605 176.272 176.870 0.011 0.000 1.166 129 L CA 0.211 55.013 54.840 -0.064 0.000 0.880 129 L CB 0.112 42.313 42.059 0.237 0.000 1.142 129 L HN 0.682 nan 8.230 nan 0.000 0.473 130 K N 5.939 126.342 120.400 0.005 0.000 2.450 130 K HA 0.452 4.772 4.320 -0.000 0.000 0.257 130 K C -0.907 175.806 176.600 0.188 0.000 0.953 130 K CA -0.703 55.578 56.287 -0.010 0.000 0.844 130 K CB 1.593 33.878 32.500 -0.360 0.000 1.103 130 K HN 0.478 nan 8.250 nan 0.000 0.429 131 K N 2.249 122.759 120.400 0.183 0.000 2.259 131 K HA 0.305 4.625 4.320 -0.000 0.000 0.249 131 K C 0.515 177.253 176.600 0.230 0.000 0.942 131 K CA -0.953 55.429 56.287 0.159 0.000 0.816 131 K CB 1.701 34.208 32.500 0.011 0.000 1.155 131 K HN 0.202 nan 8.250 nan 0.000 0.428 132 K N 0.870 121.346 120.400 0.127 0.000 1.991 132 K HA -0.139 4.181 4.320 -0.000 0.000 0.212 132 K C 0.450 177.095 176.600 0.076 0.000 1.049 132 K CA 1.609 57.939 56.287 0.072 0.000 0.932 132 K CB -0.137 32.330 32.500 -0.056 0.000 0.717 132 K HN 0.609 nan 8.250 nan 0.000 0.441 133 D N 1.606 122.029 120.400 0.038 0.000 2.380 133 D HA 0.009 4.648 4.640 -0.000 0.000 0.230 133 D C 0.132 176.468 176.300 0.060 0.000 1.154 133 D CA -0.057 53.967 54.000 0.040 0.000 0.859 133 D CB 0.500 41.313 40.800 0.022 0.000 1.045 133 D HN 0.238 nan 8.370 nan 0.000 0.495 134 E N 0.931 121.173 120.200 0.070 0.000 2.451 134 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 134 E C 0.826 177.464 176.600 0.063 0.000 1.027 134 E CA -0.159 56.289 56.400 0.080 0.000 0.914 134 E CB 0.147 29.885 29.700 0.063 0.000 1.054 134 E HN 0.238 nan 8.360 nan 0.000 0.461 135 S N -0.028 115.705 115.700 0.055 0.000 2.481 135 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 135 S C 1.770 176.398 174.600 0.047 0.000 0.996 135 S CA 0.786 59.010 58.200 0.041 0.000 0.942 135 S CB -0.198 63.021 63.200 0.033 0.000 0.768 135 S HN 0.312 nan 8.310 nan 0.000 0.520 136 K N 0.873 121.318 120.400 0.075 0.000 2.576 136 K HA 0.379 4.698 4.320 -0.000 0.000 0.209 136 K C 0.140 176.798 176.600 0.095 0.000 1.049 136 K CA -0.479 55.858 56.287 0.084 0.000 1.140 136 K CB -0.563 32.003 32.500 0.110 0.000 0.871 136 K HN 0.636 nan 8.250 nan 0.000 0.479 137 Q N -0.230 119.614 119.800 0.074 0.000 2.286 137 Q HA 0.410 4.750 4.340 -0.000 0.000 0.267 137 Q C 0.905 176.892 176.000 -0.022 0.000 1.028 137 Q CA 0.855 56.682 55.803 0.040 0.000 0.901 137 Q CB 0.918 29.677 28.738 0.036 0.000 1.183 137 Q HN 0.711 nan 8.270 nan 0.000 0.392 138 G N 2.540 111.290 108.800 -0.083 0.000 2.179 138 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 138 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 138 G C 0.875 175.731 174.900 -0.073 0.000 0.990 138 G CA -0.114 44.935 45.100 -0.085 0.000 0.646 138 G HN 0.507 nan 8.290 nan 0.000 0.517 139 K N 0.420 120.786 120.400 -0.057 0.000 2.166 139 K HA 0.167 4.487 4.320 -0.000 0.000 0.201 139 K C 0.725 177.298 176.600 -0.045 0.000 1.052 139 K CA 1.119 57.385 56.287 -0.035 0.000 0.969 139 K CB 0.348 32.846 32.500 -0.003 0.000 0.761 139 K HN 0.689 nan 8.250 nan 0.000 0.459 140 E N 0.773 120.929 120.200 -0.073 0.000 2.372 140 E HA 0.145 4.495 4.350 -0.000 0.000 0.279 140 E C -1.269 175.250 176.600 -0.134 0.000 0.946 140 E CA -0.556 55.806 56.400 -0.064 0.000 0.769 140 E CB 1.451 31.150 29.700 -0.002 0.000 1.230 140 E HN 0.013 nan 8.360 nan 0.000 0.442 141 Q N 1.278 121.020 119.800 -0.097 0.000 2.286 141 Q HA 0.067 4.407 4.340 -0.000 0.000 0.290 141 Q C -0.697 175.306 176.000 0.005 0.000 1.049 141 Q CA 0.255 55.993 55.803 -0.108 0.000 0.923 141 Q CB -0.035 28.678 28.738 -0.041 0.000 1.183 141 Q HN 0.349 nan 8.270 nan 0.000 0.383 142 Y N 1.395 121.702 120.300 0.011 0.000 2.457 142 Y HA 0.109 4.659 4.550 -0.000 0.000 0.341 142 Y C 0.380 176.284 175.900 0.007 0.000 1.240 142 Y CA -0.626 57.482 58.100 0.014 0.000 1.437 142 Y CB 0.259 38.733 38.460 0.024 0.000 1.328 142 Y HN 0.489 nan 8.280 nan 0.000 0.588 143 L N 2.786 124.115 121.223 0.178 0.000 2.289 143 L HA 0.450 4.789 4.340 -0.000 0.000 0.285 143 L C -0.217 176.690 176.870 0.062 0.000 1.049 143 L CA -0.415 54.479 54.840 0.089 0.000 0.804 143 L CB 1.198 43.291 42.059 0.058 0.000 1.195 143 L HN 0.561 nan 8.230 nan 0.000 0.428 144 Q N 2.235 122.060 119.800 0.041 0.000 2.271 144 Q HA 0.340 4.680 4.340 -0.000 0.000 0.268 144 Q C -0.845 175.158 176.000 0.005 0.000 1.021 144 Q CA -0.624 55.190 55.803 0.019 0.000 0.802 144 Q CB 2.174 30.922 28.738 0.017 0.000 1.282 144 Q HN 0.766 nan 8.270 nan 0.000 0.431 145 S N 3.040 118.739 115.700 -0.001 0.000 2.584 145 S HA 0.210 4.680 4.470 -0.000 0.000 0.270 145 S C 1.438 176.031 174.600 -0.011 0.000 1.346 145 S CA -0.562 57.635 58.200 -0.004 0.000 1.018 145 S CB 0.518 63.716 63.200 -0.004 0.000 0.899 145 S HN 0.740 nan 8.310 nan 0.000 0.542 146 I N 0.948 121.513 120.570 -0.010 0.000 2.151 146 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 146 I C 2.396 178.505 176.117 -0.013 0.000 1.080 146 I CA 1.732 63.025 61.300 -0.013 0.000 1.339 146 I CB -0.659 37.336 38.000 -0.008 0.000 1.039 146 I HN 0.643 nan 8.210 nan 0.000 0.409 147 E N 0.864 121.059 120.200 -0.009 0.000 2.085 147 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 147 E C 1.788 178.379 176.600 -0.015 0.000 0.994 147 E CA 1.240 57.635 56.400 -0.008 0.000 0.801 147 E CB -0.384 29.314 29.700 -0.004 0.000 0.743 147 E HN 0.450 nan 8.360 nan 0.000 0.453 148 D N -0.299 120.090 120.400 -0.019 0.000 2.234 148 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 148 D C 1.940 178.214 176.300 -0.043 0.000 0.962 148 D CA 0.623 54.605 54.000 -0.029 0.000 0.855 148 D CB -0.005 40.779 40.800 -0.026 0.000 0.951 148 D HN -0.008 nan 8.370 nan 0.000 0.500 149 R N 1.395 121.871 120.500 -0.041 0.000 2.189 149 R HA -0.061 4.279 4.340 -0.000 0.000 0.218 149 R C 1.916 178.185 176.300 -0.052 0.000 1.074 149 R CA 1.125 57.189 56.100 -0.060 0.000 0.991 149 R CB -0.437 29.827 30.300 -0.061 0.000 0.883 149 R HN 0.126 nan 8.270 nan 0.000 0.457 150 Q N 0.503 120.286 119.800 -0.028 0.000 2.167 150 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 150 Q C 1.230 177.228 176.000 -0.003 0.000 0.970 150 Q CA 1.522 57.320 55.803 -0.007 0.000 0.855 150 Q CB 0.096 28.834 28.738 -0.000 0.000 0.911 150 Q HN 0.358 nan 8.270 nan 0.000 0.438 151 K N 0.085 120.471 120.400 -0.023 0.000 2.360 151 K HA -0.106 4.214 4.320 -0.000 0.000 0.201 151 K C 1.764 178.335 176.600 -0.050 0.000 1.046 151 K CA 0.736 57.003 56.287 -0.034 0.000 0.945 151 K CB 0.034 32.498 32.500 -0.061 0.000 0.750 151 K HN 0.305 nan 8.250 nan 0.000 0.464 152 L N 0.839 122.035 121.223 -0.045 0.000 2.341 152 L HA -0.026 4.314 4.340 -0.000 0.000 0.214 152 L C 0.135 177.082 176.870 0.128 0.000 1.115 152 L CA 0.156 54.981 54.840 -0.025 0.000 0.820 152 L CB -0.224 41.785 42.059 -0.084 0.000 0.944 152 L HN 0.100 nan 8.230 nan 0.000 0.452 153 D N 0.778 121.259 120.400 0.135 0.000 2.455 153 D HA 0.220 4.860 4.640 -0.000 0.000 0.241 153 D C 1.219 177.554 176.300 0.059 0.000 1.138 153 D CA 1.314 55.418 54.000 0.172 0.000 0.877 153 D CB 1.053 41.926 40.800 0.121 0.000 1.187 153 D HN 0.268 nan 8.370 nan 0.000 0.451 154 G N 1.261 110.045 108.800 -0.026 0.000 2.176 154 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 154 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 154 G C 0.799 175.669 174.900 -0.051 0.000 0.979 154 G CA 0.466 45.535 45.100 -0.051 0.000 0.641 154 G HN 0.486 nan 8.290 nan 0.000 0.530 155 L N -1.634 119.563 121.223 -0.044 0.000 2.641 155 L HA 0.229 4.569 4.340 -0.000 0.000 0.207 155 L C 2.297 179.129 176.870 -0.064 0.000 1.049 155 L CA 0.679 55.499 54.840 -0.033 0.000 0.866 155 L CB -0.613 41.432 42.059 -0.025 0.000 1.264 155 L HN 0.287 nan 8.230 nan 0.000 0.483 156 Y N 1.140 121.382 120.300 -0.097 0.000 2.421 156 Y HA -0.021 4.529 4.550 -0.000 0.000 0.292 156 Y C 1.773 177.649 175.900 -0.041 0.000 1.136 156 Y CA 0.789 58.833 58.100 -0.094 0.000 1.255 156 Y CB -0.685 37.708 38.460 -0.111 0.000 0.991 156 Y HN 0.100 nan 8.280 nan 0.000 0.552 157 E N 0.557 120.291 120.200 -0.777 0.000 2.418 157 E HA -0.037 4.313 4.350 -0.000 0.000 0.197 157 E C 0.949 177.402 176.600 -0.246 0.000 1.026 157 E CA 0.550 56.581 56.400 -0.615 0.000 0.862 157 E CB -0.493 28.848 29.700 -0.600 0.000 0.799 157 E HN 0.466 nan 8.360 nan 0.000 0.518 158 C N 1.400 120.602 119.300 -0.164 0.000 2.563 158 C HA -0.001 4.459 4.460 -0.000 0.000 0.411 158 C C 1.564 176.522 174.990 -0.054 0.000 1.386 158 C CA -0.245 58.721 59.018 -0.086 0.000 1.703 158 C CB -0.566 27.141 27.740 -0.055 0.000 2.596 158 C HN 0.607 nan 8.230 nan 0.000 0.605 159 I N 4.019 124.567 120.570 -0.035 0.000 3.927 159 I HA 0.283 4.453 4.170 -0.000 0.000 0.332 159 I C 0.597 176.724 176.117 0.017 0.000 1.485 159 I CA -0.248 61.047 61.300 -0.009 0.000 1.131 159 I CB -0.483 37.512 38.000 -0.009 0.000 1.092 159 I HN 0.742 nan 8.210 nan 0.000 0.410 160 L N 1.632 122.866 121.223 0.019 0.000 3.739 160 L HA -0.283 4.057 4.340 -0.000 0.000 0.442 160 L C 1.798 178.753 176.870 0.143 0.000 1.241 160 L CA 0.447 55.357 54.840 0.117 0.000 0.819 160 L CB -1.786 40.310 42.059 0.061 0.000 1.679 160 L HN 0.855 nan 8.230 nan 0.000 0.889 161 C N -1.672 117.643 119.300 0.025 0.000 2.485 161 C HA 0.520 4.980 4.460 -0.000 0.000 0.277 161 C C 2.062 176.901 174.990 -0.251 0.000 1.376 161 C CA 0.577 59.556 59.018 -0.064 0.000 1.759 161 C CB 0.134 27.843 27.740 -0.052 0.000 1.970 161 C HN 1.591 nan 8.230 nan 0.000 0.509 162 A N -1.147 121.481 122.820 -0.319 0.000 3.080 162 A HA -0.233 4.087 4.320 -0.000 0.000 0.254 162 A C 1.343 178.720 177.584 -0.346 0.000 1.277 162 A CA 0.937 52.594 52.037 -0.634 0.000 1.065 162 A CB -2.639 15.496 19.000 -1.441 0.000 1.160 162 A HN 0.819 nan 8.150 nan 0.000 0.886 163 C N -0.644 118.539 119.300 -0.195 0.000 2.453 163 C HA -0.173 4.286 4.460 -0.000 0.000 0.277 163 C C 2.981 177.901 174.990 -0.115 0.000 1.262 163 C CA 1.537 60.478 59.018 -0.127 0.000 1.718 163 C CB -1.732 25.959 27.740 -0.081 0.000 2.031 163 C HN 1.275 nan 8.230 nan 0.000 0.480 164 C N 0.301 119.531 119.300 -0.116 0.000 2.436 164 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 164 C C 2.837 177.722 174.990 -0.175 0.000 1.241 164 C CA 1.432 60.380 59.018 -0.117 0.000 1.721 164 C CB -1.591 26.091 27.740 -0.095 0.000 2.043 164 C HN 0.544 nan 8.230 nan 0.000 0.472 165 S N 1.625 117.182 115.700 -0.237 0.000 2.370 165 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 165 S C 1.938 176.326 174.600 -0.353 0.000 1.033 165 S CA 2.196 60.120 58.200 -0.460 0.000 1.011 165 S CB -0.857 61.927 63.200 -0.694 0.000 0.852 165 S HN 0.933 nan 8.310 nan 0.000 0.457 166 T N -0.085 114.359 114.554 -0.183 0.000 3.215 166 T HA 0.118 4.468 4.350 -0.000 0.000 0.254 166 T C 1.410 176.259 174.700 0.247 0.000 1.149 166 T CA 0.802 62.955 62.100 0.088 0.000 1.042 166 T CB -0.172 68.716 68.868 0.032 0.000 0.966 166 T HN 0.402 nan 8.240 nan 0.000 0.534 167 S N -0.737 114.969 115.700 0.009 0.000 2.505 167 S HA 0.183 4.653 4.470 -0.000 0.000 0.216 167 S C 0.888 175.229 174.600 -0.432 0.000 1.018 167 S CA -0.401 57.783 58.200 -0.027 0.000 0.911 167 S CB -0.517 62.651 63.200 -0.053 0.000 0.818 167 S HN 0.586 nan 8.310 nan 0.000 0.497 168 C N 4.159 123.157 119.300 -0.503 0.000 2.464 168 C HA 0.561 5.021 4.460 -0.000 0.000 0.370 168 C C -1.284 172.976 174.990 -1.217 0.000 1.267 168 C CA -1.732 56.909 59.018 -0.629 0.000 1.781 168 C CB 0.445 28.044 27.740 -0.235 0.000 2.431 168 C HN 0.328 nan 8.230 nan 0.000 0.556 169 P HA -0.111 nan 4.420 nan 0.000 0.217 169 P C 1.838 178.577 177.300 -0.935 0.000 1.148 169 P CA 1.427 63.623 63.100 -1.507 0.000 0.828 169 P CB 0.160 31.453 31.700 -0.678 0.000 0.783 170 S N -2.311 113.140 115.700 -0.414 0.000 2.399 170 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 170 S C 1.699 176.300 174.600 0.001 0.000 1.022 170 S CA 0.828 58.941 58.200 -0.145 0.000 0.983 170 S CB -0.865 62.185 63.200 -0.250 0.000 0.803 170 S HN 0.190 nan 8.310 nan 0.000 0.480 171 Y N -0.043 120.207 120.300 -0.083 0.000 2.475 171 Y HA -0.001 4.549 4.550 -0.000 0.000 0.289 171 Y C 1.540 177.388 175.900 -0.086 0.000 1.121 171 Y CA 0.740 58.883 58.100 0.070 0.000 1.257 171 Y CB -0.085 38.378 38.460 0.006 0.000 1.026 171 Y HN 0.307 nan 8.280 nan 0.000 0.555 172 W N -0.816 120.169 121.300 -0.526 0.000 2.402 172 W HA -0.128 4.532 4.660 -0.000 0.000 0.286 172 W C 1.492 177.424 176.519 -0.978 0.000 1.221 172 W CA 0.667 57.343 57.345 -1.116 0.000 1.257 172 W CB -1.495 27.021 29.460 -1.573 0.000 1.120 172 W HN 0.253 nan 8.180 nan 0.000 0.551 173 W N -0.848 120.442 121.300 -0.016 0.000 2.630 173 W HA 0.047 4.707 4.660 -0.000 0.000 0.271 173 W C 1.214 177.737 176.519 0.008 0.000 1.244 173 W CA 0.229 57.576 57.345 0.003 0.000 1.353 173 W CB -0.427 29.077 29.460 0.073 0.000 1.080 173 W HN -0.297 nan 8.180 nan 0.000 0.594 174 N N 0.160 118.963 118.700 0.172 0.000 2.365 174 N HA 0.092 4.832 4.740 -0.000 0.000 0.257 174 N C 1.397 176.892 175.510 -0.024 0.000 1.287 174 N CA 0.355 53.477 53.050 0.120 0.000 0.882 174 N CB 0.610 39.257 38.487 0.267 0.000 1.250 174 N HN 0.113 nan 8.380 nan 0.000 0.507 175 G N 1.626 110.267 108.800 -0.265 0.000 2.499 175 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.221 175 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.221 175 G C 1.287 175.985 174.900 -0.337 0.000 1.109 175 G CA 1.058 45.725 45.100 -0.721 0.000 0.749 175 G HN 0.407 nan 8.290 nan 0.000 0.568 176 D N 0.251 120.565 120.400 -0.143 0.000 2.224 176 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 176 D C 1.916 178.171 176.300 -0.075 0.000 0.965 176 D CA 0.959 54.914 54.000 -0.076 0.000 0.852 176 D CB -0.182 40.585 40.800 -0.056 0.000 0.947 176 D HN 0.367 nan 8.370 nan 0.000 0.494 177 K N -1.598 118.752 120.400 -0.083 0.000 2.474 177 K HA 0.025 4.344 4.320 -0.000 0.000 0.202 177 K C -0.140 176.566 176.600 0.177 0.000 1.248 177 K CA -0.448 55.811 56.287 -0.046 0.000 0.946 177 K CB 0.836 33.111 32.500 -0.375 0.000 1.102 177 K HN 0.016 nan 8.250 nan 0.000 0.541 178 Y N 2.423 122.761 120.300 0.064 0.000 2.393 178 Y HA 0.092 4.642 4.550 -0.000 0.000 0.338 178 Y C 0.984 176.989 175.900 0.175 0.000 1.029 178 Y CA -0.725 57.461 58.100 0.144 0.000 1.239 178 Y CB 0.387 38.934 38.460 0.145 0.000 1.170 178 Y HN -0.063 nan 8.280 nan 0.000 0.515 179 L N 5.268 126.438 121.223 -0.088 0.000 2.046 179 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 179 L C 1.316 178.021 176.870 -0.275 0.000 1.077 179 L CA 1.236 55.998 54.840 -0.130 0.000 0.747 179 L CB -0.951 41.048 42.059 -0.100 0.000 0.896 179 L HN 1.004 nan 8.230 nan 0.000 0.432 180 G N -1.798 106.430 108.800 -0.953 0.000 2.619 180 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 180 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 180 G C -2.330 172.290 174.900 -0.467 0.000 1.256 180 G CA -0.361 44.261 45.100 -0.798 0.000 0.826 180 G HN -0.071 nan 8.290 nan 0.000 0.619 181 P HA -0.111 nan 4.420 nan 0.000 0.215 181 P C 2.158 179.383 177.300 -0.125 0.000 1.157 181 P CA 2.838 65.845 63.100 -0.155 0.000 0.868 181 P CB -0.152 31.480 31.700 -0.112 0.000 0.788 182 A N 0.218 122.966 122.820 -0.120 0.000 1.859 182 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 182 A C 2.562 180.091 177.584 -0.093 0.000 1.209 182 A CA 2.835 54.835 52.037 -0.062 0.000 0.639 182 A CB -1.781 17.265 19.000 0.076 0.000 0.835 182 A HN 0.096 nan 8.150 nan 0.000 0.450 183 V N -0.080 119.739 119.914 -0.159 0.000 2.427 183 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 183 V C 2.572 178.662 176.094 -0.005 0.000 1.051 183 V CA 1.798 64.060 62.300 -0.063 0.000 1.048 183 V CB -0.754 31.001 31.823 -0.113 0.000 0.666 183 V HN 0.537 nan 8.190 nan 0.000 0.456 184 L N -0.968 120.218 121.223 -0.061 0.000 2.017 184 L HA -0.251 4.088 4.340 -0.000 0.000 0.208 184 L C 2.534 179.425 176.870 0.034 0.000 1.073 184 L CA 2.193 57.017 54.840 -0.026 0.000 0.745 184 L CB -0.524 41.495 42.059 -0.068 0.000 0.894 184 L HN 0.341 nan 8.230 nan 0.000 0.432 185 M N -0.765 118.847 119.600 0.021 0.000 2.082 185 M HA -0.279 4.201 4.480 -0.000 0.000 0.258 185 M C 2.449 178.823 176.300 0.124 0.000 1.069 185 M CA 1.746 57.092 55.300 0.077 0.000 1.102 185 M CB -0.081 32.540 32.600 0.034 0.000 1.336 185 M HN 0.200 nan 8.290 nan 0.000 0.404 186 Q N 0.162 120.028 119.800 0.110 0.000 2.096 186 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 186 Q C 2.222 178.351 176.000 0.214 0.000 0.982 186 Q CA 1.980 57.885 55.803 0.170 0.000 0.850 186 Q CB -0.901 28.045 28.738 0.346 0.000 0.901 186 Q HN 0.728 nan 8.270 nan 0.000 0.422 187 A N 0.086 123.018 122.820 0.187 0.000 1.917 187 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 187 A C 2.008 179.702 177.584 0.184 0.000 1.182 187 A CA 1.667 53.807 52.037 0.172 0.000 0.633 187 A CB -0.920 18.129 19.000 0.081 0.000 0.819 187 A HN 0.440 nan 8.150 nan 0.000 0.448 188 Y N 0.406 120.717 120.300 0.018 0.000 2.242 188 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 188 Y C 2.475 178.349 175.900 -0.043 0.000 1.137 188 Y CA 1.777 59.871 58.100 -0.010 0.000 1.181 188 Y CB -0.315 38.130 38.460 -0.025 0.000 0.989 188 Y HN 0.293 nan 8.280 nan 0.000 0.527 189 R N -0.233 120.192 120.500 -0.126 0.000 2.105 189 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 189 R C 1.669 177.642 176.300 -0.545 0.000 1.135 189 R CA 2.283 58.155 56.100 -0.380 0.000 0.967 189 R CB -1.100 28.980 30.300 -0.366 0.000 0.861 189 R HN 0.542 nan 8.270 nan 0.000 0.442 190 W N -0.030 121.221 121.300 -0.082 0.000 2.640 190 W HA 0.139 4.799 4.660 -0.000 0.000 0.268 190 W C 2.339 178.799 176.519 -0.098 0.000 1.263 190 W CA 0.082 57.378 57.345 -0.082 0.000 1.344 190 W CB -0.131 29.272 29.460 -0.094 0.000 1.093 190 W HN -0.025 nan 8.180 nan 0.000 0.603 191 M N 0.285 119.907 119.600 0.036 0.000 2.159 191 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 191 M C 1.735 177.980 176.300 -0.092 0.000 1.063 191 M CA 1.698 56.995 55.300 -0.005 0.000 1.110 191 M CB -0.621 31.995 32.600 0.027 0.000 1.374 191 M HN 0.070 nan 8.290 nan 0.000 0.411 192 I N -2.921 117.492 120.570 -0.263 0.000 3.861 192 I HA 0.206 4.376 4.170 -0.000 0.000 0.329 192 I C 0.166 176.174 176.117 -0.182 0.000 1.321 192 I CA -0.429 60.721 61.300 -0.251 0.000 1.126 192 I CB -0.308 37.441 38.000 -0.419 0.000 1.018 192 I HN -0.070 nan 8.210 nan 0.000 0.407 193 D N 2.503 122.820 120.400 -0.138 0.000 2.343 193 D HA 0.014 4.654 4.640 -0.000 0.000 0.255 193 D C 1.433 177.716 176.300 -0.028 0.000 1.187 193 D CA 0.388 54.329 54.000 -0.098 0.000 0.875 193 D CB 1.590 42.355 40.800 -0.058 0.000 1.136 193 D HN 0.393 nan 8.370 nan 0.000 0.469 194 S N 3.946 119.624 115.700 -0.037 0.000 2.465 194 S HA -0.170 4.300 4.470 -0.000 0.000 0.241 194 S C 1.485 176.078 174.600 -0.012 0.000 1.000 194 S CA 0.681 58.867 58.200 -0.022 0.000 0.964 194 S CB -0.010 63.175 63.200 -0.024 0.000 0.763 194 S HN 0.539 nan 8.310 nan 0.000 0.512 195 R N 0.827 121.335 120.500 0.013 0.000 2.246 195 R HA 0.273 4.613 4.340 -0.000 0.000 0.199 195 R C 0.093 176.402 176.300 0.015 0.000 0.984 195 R CA 0.476 56.574 56.100 -0.004 0.000 1.015 195 R CB -0.168 30.174 30.300 0.069 0.000 0.930 195 R HN 0.433 nan 8.270 nan 0.000 0.475 196 D N 0.463 120.920 120.400 0.095 0.000 2.302 196 D HA 0.015 4.655 4.640 -0.000 0.000 0.248 196 D C -0.072 176.288 176.300 0.100 0.000 1.094 196 D CA 0.035 54.122 54.000 0.146 0.000 0.897 196 D CB 0.919 41.858 40.800 0.232 0.000 1.200 196 D HN -0.079 nan 8.370 nan 0.000 0.429 197 D N 2.766 123.256 120.400 0.150 0.000 2.462 197 D HA 0.025 4.665 4.640 -0.000 0.000 0.221 197 D C -0.241 176.033 176.300 -0.043 0.000 1.173 197 D CA 0.098 54.121 54.000 0.038 0.000 0.831 197 D CB 0.249 41.032 40.800 -0.028 0.000 1.001 197 D HN 0.475 nan 8.370 nan 0.000 0.499 198 Y N 0.232 120.522 120.300 -0.018 0.000 2.713 198 Y HA 0.119 4.668 4.550 -0.000 0.000 0.269 198 Y C 1.873 177.747 175.900 -0.043 0.000 1.106 198 Y CA -0.174 57.908 58.100 -0.031 0.000 1.174 198 Y CB 0.450 38.883 38.460 -0.045 0.000 1.186 198 Y HN -0.185 nan 8.280 nan 0.000 0.555 199 T N -0.776 113.813 114.554 0.057 0.000 2.652 199 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 199 T C 1.832 176.488 174.700 -0.073 0.000 1.039 199 T CA 1.932 64.035 62.100 0.005 0.000 1.153 199 T CB -0.002 68.862 68.868 -0.006 0.000 0.863 199 T HN 0.494 nan 8.240 nan 0.000 0.428 200 E N 0.671 120.819 120.200 -0.087 0.000 2.118 200 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 200 E C 2.048 178.560 176.600 -0.146 0.000 0.992 200 E CA 1.249 57.550 56.400 -0.164 0.000 0.804 200 E CB 0.007 29.693 29.700 -0.024 0.000 0.741 200 E HN 0.488 nan 8.360 nan 0.000 0.458 201 E N 0.002 120.189 120.200 -0.022 0.000 2.152 201 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 201 E C 2.058 178.659 176.600 0.001 0.000 0.983 201 E CA 0.731 57.156 56.400 0.041 0.000 0.818 201 E CB 0.011 29.827 29.700 0.193 0.000 0.758 201 E HN 0.177 nan 8.360 nan 0.000 0.467 202 R N -0.033 120.459 120.500 -0.014 0.000 2.115 202 R HA -0.016 4.324 4.340 -0.000 0.000 0.230 202 R C 2.148 178.404 176.300 -0.073 0.000 1.111 202 R CA 0.847 56.927 56.100 -0.034 0.000 0.976 202 R CB -0.236 30.062 30.300 -0.004 0.000 0.870 202 R HN 0.188 nan 8.270 nan 0.000 0.445 203 L N -0.063 121.056 121.223 -0.175 0.000 2.072 203 L HA -0.036 4.303 4.340 -0.000 0.000 0.205 203 L C 2.676 179.466 176.870 -0.134 0.000 1.079 203 L CA 0.926 55.617 54.840 -0.247 0.000 0.752 203 L CB -0.547 41.120 42.059 -0.652 0.000 0.906 203 L HN 0.182 nan 8.230 nan 0.000 0.436 204 A N -0.077 122.672 122.820 -0.119 0.000 1.917 204 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 204 A C 2.265 179.891 177.584 0.069 0.000 1.182 204 A CA 2.168 54.241 52.037 0.058 0.000 0.633 204 A CB -0.734 18.309 19.000 0.072 0.000 0.819 204 A HN 0.545 nan 8.150 nan 0.000 0.448 205 Q N -0.475 119.343 119.800 0.030 0.000 2.364 205 Q HA -0.050 4.290 4.340 -0.000 0.000 0.209 205 Q C 1.077 177.110 176.000 0.055 0.000 0.977 205 Q CA 1.056 56.881 55.803 0.036 0.000 0.885 205 Q CB -0.213 28.527 28.738 0.004 0.000 0.941 205 Q HN 0.699 nan 8.270 nan 0.000 0.464 206 L N 0.738 121.994 121.223 0.055 0.000 2.700 206 L HA 0.172 4.512 4.340 -0.000 0.000 0.234 206 L C 0.388 177.349 176.870 0.151 0.000 1.156 206 L CA -0.259 54.621 54.840 0.067 0.000 0.946 206 L CB 0.352 42.407 42.059 -0.007 0.000 1.216 206 L HN 0.049 nan 8.230 nan 0.000 0.493 207 Q N 2.473 122.380 119.800 0.178 0.000 3.184 207 Q HA 0.125 4.465 4.340 -0.000 0.000 0.288 207 Q C -0.834 175.283 176.000 0.196 0.000 1.412 207 Q CA 0.268 56.206 55.803 0.226 0.000 0.991 207 Q CB 0.036 28.893 28.738 0.199 0.000 1.688 207 Q HN 0.571 nan 8.270 nan 0.000 0.554 208 D N -2.577 117.966 120.400 0.238 0.000 2.639 208 D HA 0.292 4.932 4.640 -0.000 0.000 0.271 208 D C -2.390 174.043 176.300 0.221 0.000 1.254 208 D CA -1.469 52.654 54.000 0.205 0.000 0.810 208 D CB 0.981 41.911 40.800 0.216 0.000 1.351 208 D HN -0.218 nan 8.370 nan 0.000 0.427 209 P HA 0.119 nan 4.420 nan 0.000 0.230 209 P C 0.016 177.151 177.300 -0.275 0.000 1.158 209 P CA 0.764 63.776 63.100 -0.146 0.000 0.769 209 P CB 0.028 31.482 31.700 -0.410 0.000 0.807 210 F N -1.473 118.571 119.950 0.157 0.000 2.532 210 F HA 0.093 4.620 4.527 -0.000 0.000 0.278 210 F C 2.433 178.360 175.800 0.211 0.000 0.975 210 F CA 0.283 58.371 58.000 0.147 0.000 1.292 210 F CB -1.118 37.960 39.000 0.130 0.000 1.112 210 F HN -0.335 nan 8.300 nan 0.000 0.703 211 S N 1.210 117.148 115.700 0.397 0.000 2.407 211 S HA -0.294 4.176 4.470 -0.000 0.000 0.244 211 S C 1.782 176.554 174.600 0.287 0.000 1.077 211 S CA 2.518 60.881 58.200 0.271 0.000 1.159 211 S CB -0.735 62.562 63.200 0.161 0.000 1.045 211 S HN 0.368 nan 8.310 nan 0.000 0.438 212 L N -1.262 120.048 121.223 0.145 0.000 2.515 212 L HA 0.369 4.709 4.340 -0.000 0.000 0.202 212 L C 1.406 178.208 176.870 -0.113 0.000 1.056 212 L CA 0.853 55.689 54.840 -0.007 0.000 0.847 212 L CB -0.445 41.411 42.059 -0.339 0.000 1.131 212 L HN 0.188 nan 8.230 nan 0.000 0.484 213 Y N 0.236 120.549 120.300 0.022 0.000 2.632 213 Y HA 0.075 4.625 4.550 -0.000 0.000 0.301 213 Y C 1.765 177.487 175.900 -0.297 0.000 1.172 213 Y CA 0.215 58.250 58.100 -0.108 0.000 1.328 213 Y CB -0.437 37.974 38.460 -0.081 0.000 1.016 213 Y HN 0.104 nan 8.280 nan 0.000 0.529 214 R N -0.630 119.654 120.500 -0.360 0.000 2.313 214 R HA 0.019 4.359 4.340 -0.000 0.000 0.199 214 R C 0.242 175.849 176.300 -1.155 0.000 0.958 214 R CA -0.097 55.577 56.100 -0.711 0.000 1.047 214 R CB -0.956 28.923 30.300 -0.701 0.000 0.955 214 R HN 0.225 nan 8.270 nan 0.000 0.481 215 C N 2.826 121.667 119.300 -0.765 0.000 2.555 215 C HA 0.158 4.618 4.460 -0.000 0.000 0.385 215 C C 0.904 175.626 174.990 -0.446 0.000 1.296 215 C CA -0.524 58.209 59.018 -0.475 0.000 1.757 215 C CB -0.644 27.037 27.740 -0.098 0.000 2.445 215 C HN 0.442 nan 8.230 nan 0.000 0.571 216 H N 3.714 122.738 119.070 -0.076 0.000 2.488 216 H HA 0.146 4.702 4.556 -0.000 0.000 0.294 216 H C 1.064 176.374 175.328 -0.030 0.000 1.088 216 H CA 0.469 56.493 56.048 -0.040 0.000 1.086 216 H CB -0.385 29.354 29.762 -0.039 0.000 1.569 216 H HN 0.908 nan 8.280 nan 0.000 0.548 217 T N 0.846 115.410 114.554 0.016 0.000 4.039 217 T HA -0.178 4.172 4.350 -0.000 0.000 0.352 217 T C 1.473 176.175 174.700 0.003 0.000 0.756 217 T CA 0.556 62.659 62.100 0.006 0.000 1.923 217 T CB -2.094 66.782 68.868 0.013 0.000 1.848 217 T HN 0.466 nan 8.240 nan 0.000 0.835 218 I N -0.175 120.390 120.570 -0.009 0.000 2.614 218 I HA -0.106 4.064 4.170 -0.000 0.000 0.258 218 I C 1.611 177.704 176.117 -0.039 0.000 1.189 218 I CA 0.805 62.090 61.300 -0.025 0.000 1.462 218 I CB -0.192 37.772 38.000 -0.059 0.000 1.092 218 I HN 0.434 nan 8.210 nan 0.000 0.442 219 M N -0.360 119.214 119.600 -0.043 0.000 2.762 219 M HA -0.292 4.188 4.480 -0.000 0.000 0.190 219 M C 0.788 177.055 176.300 -0.054 0.000 0.586 219 M CA 0.611 55.885 55.300 -0.044 0.000 0.620 219 M CB -2.594 29.988 32.600 -0.030 0.000 2.269 219 M HN 0.325 nan 8.290 nan 0.000 0.563 220 N N 0.318 118.970 118.700 -0.080 0.000 2.188 220 N HA -0.051 4.689 4.740 -0.000 0.000 0.184 220 N C 1.720 177.181 175.510 -0.081 0.000 1.018 220 N CA 1.859 54.856 53.050 -0.087 0.000 0.858 220 N CB -0.312 38.089 38.487 -0.144 0.000 0.989 220 N HN 0.829 nan 8.380 nan 0.000 0.426 221 C N -0.807 118.438 119.300 -0.092 0.000 2.367 221 C HA -0.126 4.334 4.460 -0.000 0.000 0.276 221 C C 2.511 177.463 174.990 -0.063 0.000 1.195 221 C CA 1.191 60.159 59.018 -0.084 0.000 1.756 221 C CB -1.440 26.249 27.740 -0.085 0.000 2.046 221 C HN 0.310 nan 8.230 nan 0.000 0.453 222 T N 0.646 115.168 114.554 -0.053 0.000 2.720 222 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 222 T C 2.112 176.790 174.700 -0.036 0.000 1.037 222 T CA 2.044 64.118 62.100 -0.042 0.000 1.144 222 T CB -0.531 68.315 68.868 -0.037 0.000 0.864 222 T HN 0.714 nan 8.240 nan 0.000 0.444 223 R N 0.306 120.785 120.500 -0.035 0.000 2.081 223 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 223 R C 2.408 178.692 176.300 -0.026 0.000 1.131 223 R CA 1.703 57.787 56.100 -0.027 0.000 0.960 223 R CB -0.524 29.762 30.300 -0.023 0.000 0.856 223 R HN 0.224 nan 8.270 nan 0.000 0.436 224 T N -0.335 114.199 114.554 -0.033 0.000 3.088 224 T HA 0.007 4.357 4.350 -0.000 0.000 0.259 224 T C 0.391 175.070 174.700 -0.034 0.000 1.122 224 T CA 0.211 62.293 62.100 -0.030 0.000 1.095 224 T CB -0.480 68.367 68.868 -0.035 0.000 0.930 224 T HN 0.383 nan 8.240 nan 0.000 0.508 225 C N 4.854 124.130 119.300 -0.039 0.000 2.657 225 C HA 0.258 4.718 4.460 -0.000 0.000 0.404 225 C C -0.282 174.687 174.990 -0.036 0.000 1.369 225 C CA -1.933 57.060 59.018 -0.042 0.000 1.665 225 C CB 0.578 28.290 27.740 -0.046 0.000 2.453 225 C HN 0.392 nan 8.230 nan 0.000 0.599 226 P HA -0.124 nan 4.420 nan 0.000 0.221 226 P C 0.720 177.999 177.300 -0.035 0.000 1.145 226 P CA 1.533 64.614 63.100 -0.031 0.000 0.795 226 P CB 0.049 31.731 31.700 -0.030 0.000 0.775 227 K N -1.252 119.121 120.400 -0.044 0.000 2.372 227 K HA 0.227 4.547 4.320 -0.000 0.000 0.200 227 K C 1.261 177.829 176.600 -0.053 0.000 1.022 227 K CA 0.464 56.719 56.287 -0.054 0.000 1.125 227 K CB -0.135 32.320 32.500 -0.075 0.000 0.855 227 K HN 0.200 nan 8.250 nan 0.000 0.524 228 G N 1.822 110.596 108.800 -0.043 0.000 2.160 228 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.251 228 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.251 228 G C -0.035 174.840 174.900 -0.042 0.000 1.008 228 G CA -0.063 45.014 45.100 -0.038 0.000 0.724 228 G HN 0.099 nan 8.290 nan 0.000 0.514 229 L N 0.210 121.403 121.223 -0.050 0.000 2.456 229 L HA 0.530 4.869 4.340 -0.000 0.000 0.257 229 L C 0.696 177.543 176.870 -0.038 0.000 1.162 229 L CA -0.825 53.985 54.840 -0.050 0.000 0.808 229 L CB 1.033 43.055 42.059 -0.061 0.000 1.136 229 L HN 0.190 nan 8.230 nan 0.000 0.466 230 N N 2.398 121.080 118.700 -0.031 0.000 2.976 230 N HA 0.242 4.982 4.740 -0.000 0.000 0.255 230 N C -2.014 173.475 175.510 -0.034 0.000 1.312 230 N CA -1.525 51.506 53.050 -0.030 0.000 0.897 230 N CB 1.275 39.748 38.487 -0.024 0.000 1.184 230 N HN 0.272 nan 8.380 nan 0.000 0.497 231 P HA -0.050 nan 4.420 nan 0.000 0.218 231 P C 1.374 178.639 177.300 -0.058 0.000 1.149 231 P CA 0.832 63.905 63.100 -0.045 0.000 0.817 231 P CB 0.212 31.881 31.700 -0.052 0.000 0.785 232 G N 0.817 109.585 108.800 -0.054 0.000 2.442 232 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 232 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 232 G C 1.729 176.587 174.900 -0.070 0.000 1.141 232 G CA 0.946 46.014 45.100 -0.054 0.000 0.763 232 G HN 0.341 nan 8.290 nan 0.000 0.554 233 K N 0.392 120.749 120.400 -0.071 0.000 2.228 233 K HA 0.269 4.589 4.320 -0.000 0.000 0.202 233 K C 2.720 179.219 176.600 -0.169 0.000 1.051 233 K CA 0.904 57.138 56.287 -0.089 0.000 0.960 233 K CB -0.190 32.277 32.500 -0.056 0.000 0.743 233 K HN 0.192 nan 8.250 nan 0.000 0.458 234 A N 1.560 124.271 122.820 -0.182 0.000 1.898 234 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 234 A C 2.003 179.317 177.584 -0.450 0.000 1.181 234 A CA 1.167 52.975 52.037 -0.381 0.000 0.620 234 A CB -0.538 18.388 19.000 -0.123 0.000 0.819 234 A HN 0.315 nan 8.150 nan 0.000 0.442 235 I N -0.148 120.286 120.570 -0.228 0.000 2.315 235 I HA -0.318 3.852 4.170 -0.000 0.000 0.251 235 I C 2.776 178.782 176.117 -0.184 0.000 1.125 235 I CA 1.174 62.367 61.300 -0.178 0.000 1.392 235 I CB -0.278 37.665 38.000 -0.094 0.000 1.065 235 I HN 0.385 nan 8.210 nan 0.000 0.424 236 A N -0.133 122.584 122.820 -0.171 0.000 2.067 236 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 236 A C 2.152 179.647 177.584 -0.149 0.000 1.156 236 A CA 0.874 52.839 52.037 -0.121 0.000 0.683 236 A CB -0.177 18.775 19.000 -0.081 0.000 0.808 236 A HN 0.272 nan 8.150 nan 0.000 0.455 237 E N 0.151 120.181 120.200 -0.283 0.000 2.158 237 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 237 E C 1.869 178.337 176.600 -0.220 0.000 0.982 237 E CA 0.632 56.863 56.400 -0.281 0.000 0.823 237 E CB -0.320 29.073 29.700 -0.512 0.000 0.766 237 E HN 0.719 nan 8.360 nan 0.000 0.468 238 I N 1.185 121.571 120.570 -0.306 0.000 2.226 238 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 238 I C 2.284 178.377 176.117 -0.039 0.000 1.100 238 I CA 1.261 62.486 61.300 -0.124 0.000 1.374 238 I CB -0.179 37.740 38.000 -0.136 0.000 1.057 238 I HN 0.023 nan 8.210 nan 0.000 0.413 239 K N 0.832 121.200 120.400 -0.053 0.000 2.097 239 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 239 K C 2.106 178.757 176.600 0.086 0.000 1.049 239 K CA 1.352 57.663 56.287 0.040 0.000 0.933 239 K CB -0.115 32.416 32.500 0.051 0.000 0.717 239 K HN 0.259 nan 8.250 nan 0.000 0.442 240 K N 0.248 120.675 120.400 0.045 0.000 2.148 240 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 240 K C 2.062 178.722 176.600 0.101 0.000 1.050 240 K CA 1.178 57.503 56.287 0.063 0.000 0.942 240 K CB 0.052 32.575 32.500 0.037 0.000 0.724 240 K HN 0.132 nan 8.250 nan 0.000 0.446 241 M N -0.303 119.364 119.600 0.111 0.000 2.193 241 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 241 M C 2.000 178.467 176.300 0.279 0.000 1.071 241 M CA 0.965 56.363 55.300 0.163 0.000 1.140 241 M CB -0.097 32.582 32.600 0.132 0.000 1.369 241 M HN 0.070 nan 8.290 nan 0.000 0.423 242 M N 0.262 120.008 119.600 0.244 0.000 2.260 242 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 242 M C 1.705 178.219 176.300 0.356 0.000 1.066 242 M CA 1.341 56.863 55.300 0.370 0.000 1.082 242 M CB -1.135 31.628 32.600 0.271 0.000 1.388 242 M HN 0.307 nan 8.290 nan 0.000 0.419 243 A N -1.159 121.793 122.820 0.220 0.000 2.500 243 A HA 0.256 4.576 4.320 -0.000 0.000 0.267 243 A C 1.544 179.164 177.584 0.061 0.000 1.290 243 A CA 0.718 52.823 52.037 0.113 0.000 0.928 243 A CB -0.434 18.623 19.000 0.095 0.000 1.066 243 A HN 0.522 nan 8.150 nan 0.000 0.516 244 T N -4.046 110.567 114.554 0.100 0.000 3.029 244 T HA 0.187 4.537 4.350 -0.000 0.000 0.256 244 T C 0.519 175.261 174.700 0.071 0.000 0.914 244 T CA 0.273 62.412 62.100 0.064 0.000 0.880 244 T CB -0.804 68.115 68.868 0.085 0.000 1.246 244 T HN 0.488 nan 8.240 nan 0.000 0.523 245 Y N 2.749 123.072 120.300 0.039 0.000 2.457 245 Y HA 0.653 5.203 4.550 -0.000 0.000 0.341 245 Y C -0.262 175.654 175.900 0.027 0.000 1.240 245 Y CA -0.977 57.143 58.100 0.034 0.000 1.437 245 Y CB 0.533 39.018 38.460 0.041 0.000 1.328 245 Y HN -0.024 nan 8.280 nan 0.000 0.588 246 K N 2.920 123.354 120.400 0.056 0.000 2.316 246 K HA 0.238 4.558 4.320 -0.000 0.000 0.251 246 K C -0.702 175.939 176.600 0.067 0.000 0.934 246 K CA -0.987 55.276 56.287 -0.040 0.000 0.802 246 K CB 2.352 34.845 32.500 -0.012 0.000 1.171 246 K HN 0.790 nan 8.250 nan 0.000 0.426 247 E N 0.000 120.209 120.200 0.016 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 247 E CA 0.000 56.442 56.400 0.070 0.000 0.976 247 E CB 0.000 29.725 29.700 0.041 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440