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 1azr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHDWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.542 177.584 -0.069 0.000 1.274 1 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 1 A CB 0.000 18.955 19.000 -0.076 0.000 0.831 2 Q N 0.155 119.910 119.800 -0.076 0.000 2.256 2 Q HA 0.260 4.599 4.340 -0.001 0.000 0.281 2 Q C -0.079 175.842 176.000 -0.132 0.000 1.162 2 Q CA 0.806 56.564 55.803 -0.074 0.000 0.943 2 Q CB -0.504 28.193 28.738 -0.068 0.000 1.195 2 Q HN 1.150 nan 8.270 nan 0.000 0.403 3 c N 2.927 121.469 118.600 -0.097 0.000 4.184 3 c HA -0.232 4.338 4.570 -0.001 0.000 0.295 3 c C 0.431 174.115 174.090 -0.677 0.000 1.477 3 c CA 0.944 57.175 56.329 -0.163 0.000 2.037 3 c CB -3.139 39.302 42.510 -0.115 0.000 1.282 3 c HN 0.861 nan 8.230 nan 0.000 0.783 4 S N -2.568 112.713 115.700 -0.698 0.000 2.596 4 S HA 0.832 5.302 4.470 -0.001 0.000 0.270 4 S C -1.085 173.168 174.600 -0.579 0.000 1.155 4 S CA -0.323 57.303 58.200 -0.957 0.000 0.827 4 S CB 2.259 65.119 63.200 -0.567 0.000 1.130 4 S HN 1.102 nan 8.310 nan 0.000 0.467 5 V N 0.509 120.122 119.914 -0.501 0.000 3.007 5 V HA 0.662 4.782 4.120 -0.001 0.000 0.311 5 V C -2.001 173.941 176.094 -0.253 0.000 1.120 5 V CA -0.632 61.523 62.300 -0.242 0.000 0.980 5 V CB 2.270 34.049 31.823 -0.072 0.000 1.033 5 V HN 1.047 nan 8.190 nan 0.000 0.429 6 D N 4.680 124.974 120.400 -0.177 0.000 2.408 6 D HA 0.576 5.215 4.640 -0.001 0.000 0.243 6 D C -0.622 175.600 176.300 -0.130 0.000 1.075 6 D CA 0.259 54.167 54.000 -0.153 0.000 0.832 6 D CB 2.152 42.891 40.800 -0.103 0.000 1.162 6 D HN 0.649 nan 8.370 nan 0.000 0.515 7 I N 0.548 121.031 120.570 -0.145 0.000 2.828 7 I HA 0.365 4.534 4.170 -0.001 0.000 0.302 7 I C -1.424 174.689 176.117 -0.007 0.000 1.101 7 I CA -0.595 60.642 61.300 -0.104 0.000 1.031 7 I CB 1.904 39.751 38.000 -0.254 0.000 1.231 7 I HN 0.138 nan 8.210 nan 0.000 0.427 8 Q N 4.085 123.930 119.800 0.075 0.000 2.375 8 Q HA 0.614 4.954 4.340 -0.001 0.000 0.271 8 Q C -0.793 175.324 176.000 0.195 0.000 1.074 8 Q CA -0.970 54.907 55.803 0.122 0.000 0.808 8 Q CB 2.319 31.108 28.738 0.085 0.000 1.327 8 Q HN 0.819 nan 8.270 nan 0.000 0.441 9 G N 1.734 110.615 108.800 0.135 0.000 2.478 9 G HA2 0.437 4.396 3.960 -0.001 0.000 0.317 9 G HA3 0.437 4.396 3.960 -0.001 0.000 0.317 9 G C -0.676 174.120 174.900 -0.173 0.000 1.259 9 G CA -0.404 44.628 45.100 -0.114 0.000 0.933 9 G HN 0.617 nan 8.290 nan 0.000 0.478 10 N N 0.553 119.163 118.700 -0.150 0.000 2.725 10 N HA 0.276 5.016 4.740 -0.001 0.000 0.312 10 N C -0.081 175.422 175.510 -0.011 0.000 1.295 10 N CA -0.985 52.037 53.050 -0.046 0.000 0.914 10 N CB 0.930 39.415 38.487 -0.004 0.000 1.177 10 N HN 0.128 nan 8.380 nan 0.000 0.601 11 D N -1.193 119.237 120.400 0.049 0.000 2.352 11 D HA 0.023 4.663 4.640 -0.001 0.000 0.232 11 D C 0.050 176.351 176.300 0.001 0.000 1.055 11 D CA 0.697 54.731 54.000 0.057 0.000 0.891 11 D CB -0.026 40.819 40.800 0.074 0.000 0.897 11 D HN 0.443 nan 8.370 nan 0.000 0.529 12 Q N -0.765 119.016 119.800 -0.033 0.000 2.172 12 Q HA 0.325 4.665 4.340 -0.001 0.000 0.217 12 Q C 0.094 176.018 176.000 -0.126 0.000 0.832 12 Q CA -0.190 55.578 55.803 -0.059 0.000 1.010 12 Q CB 0.096 28.808 28.738 -0.043 0.000 1.133 12 Q HN 0.100 nan 8.270 nan 0.000 0.489 13 M N 0.601 120.087 119.600 -0.191 0.000 2.399 13 M HA -0.296 4.183 4.480 -0.001 0.000 0.191 13 M C -1.081 175.009 176.300 -0.350 0.000 0.732 13 M CA 0.865 55.942 55.300 -0.372 0.000 0.512 13 M CB -1.424 30.910 32.600 -0.443 0.000 1.191 13 M HN 0.212 nan 8.290 nan 0.000 0.894 14 Q N -0.264 119.340 119.800 -0.327 0.000 2.331 14 Q HA 0.691 5.030 4.340 -0.001 0.000 0.272 14 Q C -1.007 174.870 176.000 -0.205 0.000 1.062 14 Q CA -0.730 54.941 55.803 -0.220 0.000 0.806 14 Q CB 2.130 30.815 28.738 -0.088 0.000 1.312 14 Q HN 0.226 nan 8.270 nan 0.000 0.431 15 F N 1.731 121.646 119.950 -0.059 0.000 2.399 15 F HA 0.203 4.730 4.527 -0.001 0.000 0.328 15 F C 1.448 177.271 175.800 0.039 0.000 1.084 15 F CA -0.887 57.118 58.000 0.007 0.000 1.053 15 F CB 0.801 39.896 39.000 0.159 0.000 1.209 15 F HN 0.584 nan 8.300 nan 0.000 0.502 16 N N -0.500 118.354 118.700 0.257 0.000 2.336 16 N HA -0.022 4.718 4.740 -0.001 0.000 0.189 16 N C -0.058 175.539 175.510 0.145 0.000 1.113 16 N CA 0.318 53.458 53.050 0.150 0.000 0.858 16 N CB 0.284 38.828 38.487 0.096 0.000 0.970 16 N HN 0.517 nan 8.380 nan 0.000 0.471 17 T N 0.181 114.853 114.554 0.197 0.000 2.900 17 T HA 0.427 4.777 4.350 -0.001 0.000 0.303 17 T C -1.068 173.833 174.700 0.335 0.000 1.142 17 T CA -0.717 61.499 62.100 0.193 0.000 1.007 17 T CB 0.967 69.910 68.868 0.126 0.000 1.156 17 T HN 0.318 nan 8.240 nan 0.000 0.490 18 N N 1.519 120.392 118.700 0.289 0.000 2.305 18 N HA 0.535 5.274 4.740 -0.001 0.000 0.248 18 N C -0.672 174.971 175.510 0.222 0.000 1.290 18 N CA -0.395 52.820 53.050 0.275 0.000 0.873 18 N CB 1.154 39.721 38.487 0.134 0.000 1.261 18 N HN 0.664 nan 8.380 nan 0.000 0.504 19 A N 0.310 123.316 122.820 0.310 0.000 2.513 19 A HA 0.696 5.016 4.320 -0.001 0.000 0.296 19 A C -1.590 176.170 177.584 0.293 0.000 1.052 19 A CA -0.609 51.586 52.037 0.264 0.000 0.714 19 A CB 1.057 20.144 19.000 0.145 0.000 1.279 19 A HN 0.196 nan 8.150 nan 0.000 0.397 20 I N 1.604 122.357 120.570 0.304 0.000 2.545 20 I HA 0.459 4.629 4.170 -0.001 0.000 0.292 20 I C -0.306 175.862 176.117 0.086 0.000 1.040 20 I CA -0.442 60.961 61.300 0.172 0.000 1.068 20 I CB 2.705 40.789 38.000 0.140 0.000 1.251 20 I HN 0.613 nan 8.210 nan 0.000 0.424 21 T N 5.182 119.757 114.554 0.034 0.000 2.824 21 T HA 0.511 4.860 4.350 -0.001 0.000 0.280 21 T C -0.406 174.234 174.700 -0.100 0.000 0.995 21 T CA -0.464 61.635 62.100 -0.001 0.000 1.009 21 T CB 1.940 70.829 68.868 0.035 0.000 0.955 21 T HN 0.169 nan 8.240 nan 0.000 0.452 22 V N 3.269 123.093 119.914 -0.150 0.000 2.409 22 V HA 0.340 4.459 4.120 -0.001 0.000 0.291 22 V C -0.164 175.896 176.094 -0.056 0.000 1.020 22 V CA -0.925 61.241 62.300 -0.224 0.000 0.848 22 V CB 1.739 33.338 31.823 -0.372 0.000 0.990 22 V HN 0.852 nan 8.190 nan 0.000 0.430 23 D N 3.508 123.911 120.400 0.004 0.000 2.302 23 D HA 0.221 4.861 4.640 -0.001 0.000 0.248 23 D C 1.059 177.368 176.300 0.014 0.000 1.094 23 D CA -0.187 53.824 54.000 0.019 0.000 0.897 23 D CB 1.438 42.258 40.800 0.033 0.000 1.200 23 D HN 0.435 nan 8.370 nan 0.000 0.429 24 K N 1.034 121.443 120.400 0.015 0.000 2.281 24 K HA -0.087 4.233 4.320 -0.001 0.000 0.203 24 K C 1.757 178.364 176.600 0.012 0.000 1.046 24 K CA 0.961 57.257 56.287 0.015 0.000 0.938 24 K CB 0.089 32.600 32.500 0.019 0.000 0.737 24 K HN 0.356 nan 8.250 nan 0.000 0.458 25 S N 0.700 116.407 115.700 0.012 0.000 2.399 25 S HA -0.090 4.379 4.470 -0.001 0.000 0.231 25 S C 1.074 175.676 174.600 0.004 0.000 1.022 25 S CA 0.424 58.629 58.200 0.008 0.000 0.983 25 S CB -0.331 62.874 63.200 0.007 0.000 0.803 25 S HN 0.282 nan 8.310 nan 0.000 0.480 26 c N 2.980 121.585 118.600 0.009 0.000 2.648 26 c HA 0.230 4.800 4.570 -0.001 0.000 0.415 26 c C 1.692 175.775 174.090 -0.012 0.000 1.366 26 c CA -0.439 55.891 56.329 0.002 0.000 1.756 26 c CB 0.028 42.561 42.510 0.037 0.000 2.549 26 c HN 0.388 nan 8.230 nan 0.000 0.597 27 K N 0.714 121.099 120.400 -0.024 0.000 2.186 27 K HA 0.044 4.363 4.320 -0.001 0.000 0.202 27 K C 0.719 177.292 176.600 -0.045 0.000 1.052 27 K CA 1.238 57.511 56.287 -0.025 0.000 0.965 27 K CB 0.063 32.549 32.500 -0.023 0.000 0.746 27 K HN 0.749 nan 8.250 nan 0.000 0.457 28 Q N -1.618 118.136 119.800 -0.077 0.000 2.495 28 Q HA 0.483 4.823 4.340 -0.001 0.000 0.287 28 Q C -1.498 174.396 176.000 -0.177 0.000 1.078 28 Q CA -0.944 54.775 55.803 -0.139 0.000 0.793 28 Q CB 2.375 31.038 28.738 -0.124 0.000 1.459 28 Q HN 0.002 nan 8.270 nan 0.000 0.422 29 F N -0.201 119.408 119.950 -0.567 0.000 2.578 29 F HA 0.566 5.093 4.527 -0.000 0.000 0.311 29 F C -1.188 174.285 175.800 -0.544 0.000 1.094 29 F CA -0.226 57.424 58.000 -0.583 0.000 0.923 29 F CB 2.321 40.860 39.000 -0.769 0.000 1.230 29 F HN 0.365 nan 8.300 nan 0.000 0.450 30 T N 4.510 118.550 114.554 -0.856 0.000 2.841 30 T HA 0.661 5.011 4.350 -0.001 0.000 0.283 30 T C -1.335 172.984 174.700 -0.636 0.000 1.000 30 T CA -0.563 61.208 62.100 -0.549 0.000 0.977 30 T CB 1.790 70.408 68.868 -0.418 0.000 0.979 30 T HN 0.374 nan 8.240 nan 0.000 0.446 31 V N 4.244 123.906 119.914 -0.421 0.000 2.540 31 V HA 0.501 4.621 4.120 -0.001 0.000 0.302 31 V C -0.555 175.295 176.094 -0.407 0.000 1.035 31 V CA -1.003 60.974 62.300 -0.537 0.000 0.873 31 V CB 1.884 33.094 31.823 -1.022 0.000 0.992 31 V HN 0.797 nan 8.190 nan 0.000 0.428 32 N N 4.185 122.679 118.700 -0.343 0.000 2.443 32 N HA 0.488 5.227 4.740 -0.001 0.000 0.269 32 N C -1.173 174.230 175.510 -0.177 0.000 0.985 32 N CA -0.416 52.504 53.050 -0.218 0.000 0.921 32 N CB 2.702 41.084 38.487 -0.175 0.000 1.195 32 N HN 0.521 nan 8.380 nan 0.000 0.492 33 L N 2.217 123.376 121.223 -0.107 0.000 2.307 33 L HA 0.529 4.869 4.340 -0.001 0.000 0.284 33 L C -0.032 176.868 176.870 0.050 0.000 1.023 33 L CA -0.194 54.632 54.840 -0.024 0.000 0.810 33 L CB 1.183 43.272 42.059 0.049 0.000 1.231 33 L HN 0.540 nan 8.230 nan 0.000 0.423 34 S N 2.499 118.250 115.700 0.084 0.000 2.634 34 S HA 0.574 5.044 4.470 -0.001 0.000 0.296 34 S C -0.912 173.819 174.600 0.218 0.000 1.104 34 S CA -0.667 57.605 58.200 0.120 0.000 0.920 34 S CB 1.517 64.762 63.200 0.075 0.000 1.111 34 S HN 0.766 nan 8.310 nan 0.000 0.493 35 H N 2.071 121.200 119.070 0.099 0.000 2.854 35 H HA 0.495 5.051 4.556 -0.001 0.000 0.275 35 H C -2.939 172.434 175.328 0.076 0.000 1.198 35 H CA -2.184 53.940 56.048 0.126 0.000 1.489 35 H CB 0.850 30.697 29.762 0.142 0.000 1.519 35 H HN 0.461 nan 8.280 nan 0.000 0.503 36 P HA 0.300 nan 4.420 nan 0.000 0.271 36 P C 0.569 178.006 177.300 0.228 0.000 1.238 36 P CA 1.040 64.249 63.100 0.182 0.000 0.794 36 P CB 0.974 32.742 31.700 0.114 0.000 0.959 37 G N 0.965 109.837 108.800 0.121 0.000 2.526 37 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.250 37 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.250 37 G C -0.142 174.784 174.900 0.043 0.000 1.289 37 G CA 0.100 45.259 45.100 0.098 0.000 0.947 37 G HN 0.547 nan 8.290 nan 0.000 0.517 38 N N -0.746 117.969 118.700 0.025 0.000 2.143 38 N HA 0.313 5.053 4.740 -0.001 0.000 0.222 38 N C 0.438 175.929 175.510 -0.032 0.000 1.264 38 N CA -0.332 52.711 53.050 -0.012 0.000 0.897 38 N CB 0.786 39.272 38.487 -0.002 0.000 1.092 38 N HN 0.479 nan 8.380 nan 0.000 0.516 39 L N 2.679 123.890 121.223 -0.021 0.000 2.397 39 L HA 0.368 4.708 4.340 -0.001 0.000 0.271 39 L C -1.807 175.005 176.870 -0.096 0.000 1.148 39 L CA -1.658 53.163 54.840 -0.032 0.000 0.825 39 L CB 0.502 42.565 42.059 0.006 0.000 1.117 39 L HN -0.051 nan 8.230 nan 0.000 0.456 40 P HA 0.023 nan 4.420 nan 0.000 0.274 40 P C -0.027 177.234 177.300 -0.064 0.000 1.256 40 P CA -0.499 62.560 63.100 -0.067 0.000 0.795 40 P CB 1.049 32.736 31.700 -0.022 0.000 1.038 41 K N 0.924 121.303 120.400 -0.035 0.000 2.057 41 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 41 K C 1.790 178.459 176.600 0.115 0.000 1.049 41 K CA 1.744 58.038 56.287 0.011 0.000 0.931 41 K CB -0.375 32.156 32.500 0.051 0.000 0.714 41 K HN 0.511 nan 8.250 nan 0.000 0.440 42 N N 0.118 118.903 118.700 0.141 0.000 2.309 42 N HA -0.116 4.624 4.740 -0.001 0.000 0.182 42 N C 1.633 177.320 175.510 0.295 0.000 1.018 42 N CA 1.038 54.236 53.050 0.246 0.000 0.876 42 N CB -0.076 38.500 38.487 0.149 0.000 0.972 42 N HN 0.012 nan 8.380 nan 0.000 0.434 43 V N 0.123 120.117 119.914 0.134 0.000 2.672 43 V HA 0.122 4.242 4.120 -0.001 0.000 0.242 43 V C 1.239 177.286 176.094 -0.077 0.000 1.059 43 V CA 0.912 63.276 62.300 0.108 0.000 1.081 43 V CB -0.140 31.718 31.823 0.058 0.000 0.752 43 V HN 0.238 nan 8.190 nan 0.000 0.472 44 M N 0.642 120.100 119.600 -0.236 0.000 3.114 44 M HA 0.496 4.976 4.480 -0.001 0.000 0.386 44 M C 0.397 176.332 176.300 -0.607 0.000 1.417 44 M CA -0.504 54.567 55.300 -0.382 0.000 0.785 44 M CB 0.142 32.673 32.600 -0.115 0.000 1.413 44 M HN 0.145 nan 8.290 nan 0.000 0.498 45 G N 0.489 108.832 108.800 -0.763 0.000 2.554 45 G HA2 0.399 4.359 3.960 -0.001 0.000 0.238 45 G HA3 0.399 4.359 3.960 -0.001 0.000 0.238 45 G C -0.832 173.905 174.900 -0.271 0.000 1.259 45 G CA 0.008 44.904 45.100 -0.339 0.000 0.843 45 G HN 0.608 nan 8.290 nan 0.000 0.582 46 H N 0.094 119.280 119.070 0.193 0.000 2.996 46 H HA 0.459 5.015 4.556 -0.001 0.000 0.368 46 H C -0.889 174.618 175.328 0.298 0.000 1.185 46 H CA -0.901 55.280 56.048 0.222 0.000 1.160 46 H CB 2.457 32.289 29.762 0.115 0.000 1.820 46 H HN 0.713 nan 8.280 nan 0.000 0.547 47 D N -0.209 120.483 120.400 0.487 0.000 2.596 47 D HA 0.218 4.858 4.640 -0.001 0.000 0.262 47 D C -1.151 175.461 176.300 0.519 0.000 1.210 47 D CA -0.785 53.476 54.000 0.434 0.000 0.873 47 D CB 1.439 42.450 40.800 0.351 0.000 1.408 47 D HN 0.429 nan 8.370 nan 0.000 0.441 48 W N 1.306 122.729 121.300 0.204 0.000 2.471 48 W HA 0.607 5.266 4.660 -0.001 0.000 0.318 48 W C -1.796 174.715 176.519 -0.012 0.000 1.034 48 W CA -0.460 56.931 57.345 0.076 0.000 1.224 48 W CB 1.324 30.737 29.460 -0.077 0.000 1.335 48 W HN 0.311 nan 8.180 nan 0.000 0.452 49 V N 7.184 126.776 119.914 -0.538 0.000 2.823 49 V HA 0.564 4.684 4.120 -0.001 0.000 0.312 49 V C -1.084 174.342 176.094 -1.114 0.000 1.072 49 V CA -1.123 60.792 62.300 -0.642 0.000 0.937 49 V CB 1.628 33.088 31.823 -0.605 0.000 1.013 49 V HN 0.413 nan 8.190 nan 0.000 0.430 50 L N 3.733 124.506 121.223 -0.749 0.000 2.386 50 L HA 0.949 5.289 4.340 -0.001 0.000 0.271 50 L C -0.147 176.592 176.870 -0.219 0.000 0.993 50 L CA 0.413 54.897 54.840 -0.595 0.000 0.819 50 L CB 2.107 43.786 42.059 -0.633 0.000 1.294 50 L HN 0.949 nan 8.230 nan 0.000 0.414 51 S N 0.536 116.246 115.700 0.018 0.000 2.688 51 S HA 0.704 5.174 4.470 -0.001 0.000 0.275 51 S C -0.375 174.376 174.600 0.252 0.000 1.175 51 S CA -0.249 58.042 58.200 0.152 0.000 0.818 51 S CB 0.926 64.259 63.200 0.223 0.000 1.157 51 S HN 0.893 nan 8.310 nan 0.000 0.482 52 T N -1.330 113.341 114.554 0.195 0.000 2.813 52 T HA 0.576 4.925 4.350 -0.001 0.000 0.297 52 T C 1.587 176.291 174.700 0.007 0.000 1.036 52 T CA -0.197 61.925 62.100 0.037 0.000 1.044 52 T CB 0.290 69.121 68.868 -0.062 0.000 0.993 52 T HN 1.283 nan 8.240 nan 0.000 0.535 53 A N 1.123 123.898 122.820 -0.073 0.000 1.972 53 A HA 0.182 4.501 4.320 -0.001 0.000 0.219 53 A C 2.651 180.194 177.584 -0.067 0.000 1.169 53 A CA 1.668 53.671 52.037 -0.057 0.000 0.635 53 A CB -1.519 17.432 19.000 -0.082 0.000 0.810 53 A HN 1.238 nan 8.150 nan 0.000 0.446 54 A N -0.057 122.721 122.820 -0.069 0.000 1.940 54 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 54 A C 1.597 179.153 177.584 -0.047 0.000 1.176 54 A CA 1.817 53.819 52.037 -0.059 0.000 0.631 54 A CB -0.395 18.572 19.000 -0.054 0.000 0.814 54 A HN 0.471 nan 8.150 nan 0.000 0.446 55 D N -1.274 119.112 120.400 -0.023 0.000 2.350 55 D HA 0.038 4.677 4.640 -0.001 0.000 0.213 55 D C 1.655 177.932 176.300 -0.038 0.000 1.031 55 D CA 0.397 54.391 54.000 -0.011 0.000 0.861 55 D CB -0.073 40.745 40.800 0.029 0.000 0.926 55 D HN 0.564 nan 8.370 nan 0.000 0.520 56 M N 0.604 120.144 119.600 -0.101 0.000 2.073 56 M HA -0.328 4.152 4.480 -0.001 0.000 0.258 56 M C 2.170 178.261 176.300 -0.348 0.000 1.070 56 M CA 1.762 56.859 55.300 -0.339 0.000 1.103 56 M CB 0.130 32.441 32.600 -0.482 0.000 1.321 56 M HN -0.176 nan 8.290 nan 0.000 0.405 57 Q N 0.050 119.713 119.800 -0.228 0.000 2.084 57 Q HA -0.076 4.263 4.340 -0.001 0.000 0.202 57 Q C 1.865 177.797 176.000 -0.114 0.000 0.978 57 Q CA 2.336 58.034 55.803 -0.175 0.000 0.844 57 Q CB -0.981 27.683 28.738 -0.124 0.000 0.898 57 Q HN 0.666 nan 8.270 nan 0.000 0.426 58 G N -0.719 108.035 108.800 -0.076 0.000 2.422 58 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.218 58 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.218 58 G C 1.393 176.280 174.900 -0.021 0.000 1.146 58 G CA 1.061 46.137 45.100 -0.040 0.000 0.769 58 G HN 0.315 nan 8.290 nan 0.000 0.547 59 V N 0.336 120.244 119.914 -0.011 0.000 2.379 59 V HA -0.108 4.011 4.120 -0.001 0.000 0.245 59 V C 2.949 179.070 176.094 0.045 0.000 1.044 59 V CA 1.160 63.490 62.300 0.050 0.000 1.036 59 V CB -0.166 31.750 31.823 0.156 0.000 0.664 59 V HN 0.231 nan 8.190 nan 0.000 0.453 60 V N 0.100 119.983 119.914 -0.052 0.000 2.427 60 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 60 V C 2.553 178.630 176.094 -0.029 0.000 1.051 60 V CA 2.555 64.824 62.300 -0.051 0.000 1.048 60 V CB -0.763 30.950 31.823 -0.183 0.000 0.666 60 V HN 0.615 nan 8.190 nan 0.000 0.456 61 T N -0.550 113.980 114.554 -0.040 0.000 2.770 61 T HA -0.141 4.208 4.350 -0.001 0.000 0.263 61 T C 1.629 176.326 174.700 -0.004 0.000 1.039 61 T CA 1.516 63.599 62.100 -0.028 0.000 1.142 61 T CB -0.306 68.541 68.868 -0.035 0.000 0.868 61 T HN 0.431 nan 8.240 nan 0.000 0.435 62 D N 0.921 121.325 120.400 0.007 0.000 2.178 62 D HA 0.018 4.657 4.640 -0.001 0.000 0.202 62 D C 2.329 178.652 176.300 0.038 0.000 0.974 62 D CA 0.976 54.987 54.000 0.017 0.000 0.841 62 D CB -0.739 40.069 40.800 0.014 0.000 0.953 62 D HN 0.453 nan 8.370 nan 0.000 0.478 63 G N 0.714 109.550 108.800 0.059 0.000 2.418 63 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.217 63 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.217 63 G C 1.547 176.546 174.900 0.166 0.000 1.158 63 G CA 0.604 45.767 45.100 0.105 0.000 0.771 63 G HN 0.209 nan 8.290 nan 0.000 0.545 64 M N 0.878 120.533 119.600 0.092 0.000 2.117 64 M HA 0.029 4.509 4.480 -0.001 0.000 0.262 64 M C 2.604 178.978 176.300 0.123 0.000 1.065 64 M CA 1.594 56.929 55.300 0.059 0.000 1.114 64 M CB -0.059 32.507 32.600 -0.057 0.000 1.361 64 M HN 0.277 nan 8.290 nan 0.000 0.408 65 A N -1.019 121.841 122.820 0.067 0.000 2.239 65 A HA -0.014 4.305 4.320 -0.001 0.000 0.209 65 A C 1.894 179.504 177.584 0.045 0.000 1.171 65 A CA 1.356 53.421 52.037 0.047 0.000 0.768 65 A CB -0.454 18.558 19.000 0.019 0.000 0.790 65 A HN 0.568 nan 8.150 nan 0.000 0.478 66 S N -1.056 114.678 115.700 0.057 0.000 2.486 66 S HA 0.426 4.895 4.470 -0.001 0.000 0.220 66 S C 0.997 175.542 174.600 -0.092 0.000 1.011 66 S CA 0.665 58.859 58.200 -0.009 0.000 0.921 66 S CB -0.042 63.152 63.200 -0.010 0.000 0.785 66 S HN 1.659 nan 8.310 nan 0.000 0.517 67 G N 1.044 109.754 108.800 -0.151 0.000 2.663 67 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.686 67 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.686 67 G C 0.009 174.367 174.900 -0.903 0.000 1.246 67 G CA -0.321 44.567 45.100 -0.354 0.000 0.795 67 G HN 0.222 nan 8.290 nan 0.000 0.627 68 L N 0.679 121.331 121.223 -0.951 0.000 2.079 68 L HA -0.002 4.338 4.340 -0.001 0.000 0.210 68 L C 2.705 179.350 176.870 -0.375 0.000 1.081 68 L CA 3.113 57.477 54.840 -0.794 0.000 0.752 68 L CB -0.431 41.471 42.059 -0.261 0.000 0.896 68 L HN 0.835 nan 8.230 nan 0.000 0.433 69 D N -1.520 118.732 120.400 -0.247 0.000 2.264 69 D HA -0.202 4.437 4.640 -0.001 0.000 0.208 69 D C 1.131 177.357 176.300 -0.123 0.000 0.966 69 D CA 0.817 54.736 54.000 -0.135 0.000 0.864 69 D CB -0.217 40.528 40.800 -0.091 0.000 0.933 69 D HN 0.289 nan 8.370 nan 0.000 0.499 70 K N 0.556 120.852 120.400 -0.173 0.000 2.437 70 K HA 0.049 4.368 4.320 -0.001 0.000 0.205 70 K C -0.375 176.167 176.600 -0.098 0.000 1.026 70 K CA -0.258 55.964 56.287 -0.110 0.000 1.153 70 K CB 0.161 32.605 32.500 -0.094 0.000 0.863 70 K HN -0.067 nan 8.250 nan 0.000 0.502 71 D N 0.381 120.700 120.400 -0.134 0.000 2.751 71 D HA -0.216 4.424 4.640 -0.001 0.000 0.233 71 D C -0.774 175.557 176.300 0.052 0.000 1.149 71 D CA 0.557 54.537 54.000 -0.032 0.000 0.682 71 D CB -1.707 39.137 40.800 0.073 0.000 1.068 71 D HN 0.254 nan 8.370 nan 0.000 0.429 72 Y N -2.492 117.822 120.300 0.023 0.000 3.152 72 Y HA -0.266 4.283 4.550 -0.001 0.000 0.212 72 Y C 0.528 176.437 175.900 0.014 0.000 1.198 72 Y CA 0.645 58.745 58.100 -0.000 0.000 1.220 72 Y CB -1.310 37.137 38.460 -0.023 0.000 1.326 72 Y HN 0.399 nan 8.280 nan 0.000 0.562 73 L N 0.162 121.428 121.223 0.071 0.000 2.436 73 L HA 0.329 4.668 4.340 -0.001 0.000 0.268 73 L C 0.129 176.990 176.870 -0.014 0.000 0.974 73 L CA -1.120 53.731 54.840 0.018 0.000 0.826 73 L CB 1.876 43.888 42.059 -0.078 0.000 1.291 73 L HN 0.009 nan 8.230 nan 0.000 0.406 74 K N 4.283 124.679 120.400 -0.006 0.000 2.451 74 K HA 0.191 4.511 4.320 -0.001 0.000 0.280 74 K C -2.366 174.219 176.600 -0.025 0.000 1.020 74 K CA -1.083 55.198 56.287 -0.010 0.000 1.008 74 K CB 0.794 33.294 32.500 0.000 0.000 0.917 74 K HN 0.192 nan 8.250 nan 0.000 0.478 75 P HA 0.062 nan 4.420 nan 0.000 0.276 75 P C -1.201 176.100 177.300 0.001 0.000 1.235 75 P CA 0.128 63.224 63.100 -0.007 0.000 0.772 75 P CB 0.486 32.186 31.700 0.001 0.000 0.871 76 D N -0.328 120.078 120.400 0.010 0.000 2.772 76 D HA -0.173 4.467 4.640 -0.001 0.000 0.233 76 D C -0.231 176.077 176.300 0.013 0.000 1.143 76 D CA 0.897 54.910 54.000 0.021 0.000 0.700 76 D CB -0.956 39.858 40.800 0.023 0.000 1.076 76 D HN 0.467 nan 8.370 nan 0.000 0.430 77 D N 0.798 121.197 120.400 -0.001 0.000 2.363 77 D HA 0.046 4.685 4.640 -0.001 0.000 0.263 77 D C 1.311 177.621 176.300 0.016 0.000 1.258 77 D CA 0.372 54.374 54.000 0.003 0.000 0.907 77 D CB 0.680 41.475 40.800 -0.008 0.000 1.107 77 D HN 0.177 nan 8.370 nan 0.000 0.495 78 S N 3.502 119.215 115.700 0.021 0.000 2.595 78 S HA -0.092 4.378 4.470 -0.001 0.000 0.235 78 S C 1.423 176.043 174.600 0.033 0.000 0.974 78 S CA 0.430 58.647 58.200 0.028 0.000 0.942 78 S CB 0.079 63.294 63.200 0.026 0.000 0.766 78 S HN 0.485 nan 8.310 nan 0.000 0.536 79 R N 0.207 120.728 120.500 0.034 0.000 2.290 79 R HA 0.285 4.624 4.340 -0.001 0.000 0.197 79 R C -0.426 175.904 176.300 0.049 0.000 0.913 79 R CA 0.018 56.145 56.100 0.044 0.000 1.040 79 R CB 0.348 30.675 30.300 0.046 0.000 0.992 79 R HN 0.274 nan 8.270 nan 0.000 0.500 80 V N 1.790 121.724 119.914 0.033 0.000 2.432 80 V HA 0.087 4.207 4.120 -0.001 0.000 0.271 80 V C 1.321 177.422 176.094 0.011 0.000 1.046 80 V CA 0.070 62.379 62.300 0.015 0.000 0.945 80 V CB 1.386 33.203 31.823 -0.010 0.000 0.992 80 V HN 0.186 nan 8.190 nan 0.000 0.471 81 I N 3.605 124.149 120.570 -0.043 0.000 2.584 81 I HA 0.236 4.405 4.170 -0.001 0.000 0.255 81 I C 1.027 177.086 176.117 -0.097 0.000 1.145 81 I CA 1.151 62.399 61.300 -0.086 0.000 1.462 81 I CB 0.186 38.073 38.000 -0.187 0.000 1.102 81 I HN 0.735 nan 8.210 nan 0.000 0.433 82 A N -0.363 122.400 122.820 -0.094 0.000 2.599 82 A HA 0.669 4.988 4.320 -0.001 0.000 0.294 82 A C -1.337 176.334 177.584 0.144 0.000 1.055 82 A CA -0.494 51.546 52.037 0.005 0.000 0.683 82 A CB 0.815 19.728 19.000 -0.145 0.000 1.278 82 A HN 0.450 nan 8.150 nan 0.000 0.412 83 H N -1.667 117.465 119.070 0.102 0.000 2.967 83 H HA 0.816 5.372 4.556 -0.001 0.000 0.318 83 H C -0.235 175.202 175.328 0.182 0.000 1.375 83 H CA -0.199 55.935 56.048 0.144 0.000 1.132 83 H CB 0.981 30.778 29.762 0.059 0.000 1.848 83 H HN 1.010 nan 8.280 nan 0.000 0.524 84 T N -1.278 113.418 114.554 0.237 0.000 2.876 84 T HA 0.533 4.882 4.350 -0.001 0.000 0.277 84 T C -0.061 174.781 174.700 0.237 0.000 0.997 84 T CA -1.220 60.961 62.100 0.135 0.000 0.966 84 T CB 1.250 70.226 68.868 0.181 0.000 1.312 84 T HN 0.559 nan 8.240 nan 0.000 0.598 85 K N -0.375 120.132 120.400 0.178 0.000 2.488 85 K HA 0.539 4.859 4.320 -0.001 0.000 0.255 85 K C -0.583 176.149 176.600 0.221 0.000 1.036 85 K CA -0.875 55.530 56.287 0.196 0.000 0.990 85 K CB 0.167 32.745 32.500 0.129 0.000 1.304 85 K HN 0.548 nan 8.250 nan 0.000 0.505 86 L N 1.750 123.095 121.223 0.204 0.000 2.287 86 L HA 0.406 4.746 4.340 -0.001 0.000 0.287 86 L C -0.448 176.533 176.870 0.185 0.000 1.022 86 L CA -0.341 54.641 54.840 0.237 0.000 0.814 86 L CB 0.413 42.627 42.059 0.259 0.000 1.217 86 L HN 0.533 nan 8.230 nan 0.000 0.420 87 I N 1.482 122.172 120.570 0.201 0.000 2.648 87 I HA 0.932 5.101 4.170 -0.001 0.000 0.304 87 I C 0.340 176.519 176.117 0.102 0.000 1.009 87 I CA -0.641 60.744 61.300 0.142 0.000 1.114 87 I CB 1.811 39.905 38.000 0.156 0.000 1.293 87 I HN 0.586 nan 8.210 nan 0.000 0.449 88 G N 1.979 110.746 108.800 -0.056 0.000 2.671 88 G HA2 0.517 4.477 3.960 -0.001 0.000 0.275 88 G HA3 0.517 4.477 3.960 -0.001 0.000 0.275 88 G C -0.446 174.043 174.900 -0.685 0.000 1.368 88 G CA -0.533 44.393 45.100 -0.290 0.000 1.044 88 G HN 0.908 nan 8.290 nan 0.000 0.543 89 S N -1.644 113.567 115.700 -0.816 0.000 2.579 89 S HA 0.445 4.914 4.470 -0.001 0.000 0.275 89 S C 1.392 175.851 174.600 -0.235 0.000 1.345 89 S CA 0.705 58.534 58.200 -0.618 0.000 1.031 89 S CB 0.990 63.996 63.200 -0.323 0.000 0.892 89 S HN 2.440 nan 8.310 nan 0.000 0.529 90 G N 1.390 110.125 108.800 -0.109 0.000 2.320 90 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.242 90 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.242 90 G C 0.003 174.890 174.900 -0.021 0.000 1.033 90 G CA 0.364 45.438 45.100 -0.043 0.000 0.620 90 G HN 0.823 nan 8.290 nan 0.000 0.517 91 E N 0.041 120.223 120.200 -0.030 0.000 2.602 91 E HA 0.673 5.023 4.350 -0.001 0.000 0.255 91 E C 0.018 176.645 176.600 0.046 0.000 1.268 91 E CA -0.265 56.140 56.400 0.007 0.000 1.007 91 E CB 0.888 30.592 29.700 0.007 0.000 1.208 91 E HN 0.251 nan 8.360 nan 0.000 0.584 92 K N 0.244 120.672 120.400 0.047 0.000 2.568 92 K HA 0.345 4.664 4.320 -0.001 0.000 0.273 92 K C -2.216 174.410 176.600 0.042 0.000 0.951 92 K CA -0.406 55.911 56.287 0.049 0.000 0.854 92 K CB 1.988 34.502 32.500 0.024 0.000 1.424 92 K HN 0.413 nan 8.250 nan 0.000 0.427 93 D N 0.101 120.523 120.400 0.037 0.000 2.653 93 D HA 0.626 5.266 4.640 -0.001 0.000 0.258 93 D C -1.536 174.754 176.300 -0.016 0.000 1.252 93 D CA -0.187 53.825 54.000 0.020 0.000 0.777 93 D CB 2.108 42.938 40.800 0.050 0.000 1.339 93 D HN 0.468 nan 8.370 nan 0.000 0.422 94 S N -0.389 115.288 115.700 -0.038 0.000 2.618 94 S HA 0.825 5.295 4.470 -0.001 0.000 0.277 94 S C -1.517 173.043 174.600 -0.067 0.000 1.138 94 S CA -0.717 57.434 58.200 -0.082 0.000 0.844 94 S CB 2.063 65.206 63.200 -0.095 0.000 1.127 94 S HN 0.448 nan 8.310 nan 0.000 0.474 95 V N 1.251 121.116 119.914 -0.082 0.000 2.969 95 V HA 0.726 4.846 4.120 -0.001 0.000 0.304 95 V C -1.571 174.527 176.094 0.006 0.000 1.192 95 V CA -0.142 62.150 62.300 -0.014 0.000 0.962 95 V CB 2.410 34.261 31.823 0.047 0.000 1.045 95 V HN 0.960 nan 8.190 nan 0.000 0.428 96 T N 7.015 121.592 114.554 0.039 0.000 2.812 96 T HA 0.752 5.101 4.350 -0.001 0.000 0.282 96 T C -0.911 173.869 174.700 0.133 0.000 0.990 96 T CA -0.142 61.956 62.100 -0.004 0.000 0.960 96 T CB 0.909 69.738 68.868 -0.065 0.000 0.948 96 T HN 0.700 nan 8.240 nan 0.000 0.438 97 F N -0.400 119.574 119.950 0.040 0.000 2.611 97 F HA 0.733 5.259 4.527 -0.001 0.000 0.324 97 F C -0.505 175.323 175.800 0.048 0.000 1.061 97 F CA -1.516 56.514 58.000 0.050 0.000 0.954 97 F CB 0.851 39.897 39.000 0.077 0.000 1.301 97 F HN 0.208 nan 8.300 nan 0.000 0.482 98 D N 1.252 121.776 120.400 0.207 0.000 2.304 98 D HA 0.182 4.822 4.640 -0.001 0.000 0.250 98 D C 1.064 177.452 176.300 0.147 0.000 1.107 98 D CA -0.172 53.887 54.000 0.098 0.000 0.885 98 D CB 2.445 43.297 40.800 0.087 0.000 1.192 98 D HN 0.463 nan 8.370 nan 0.000 0.436 99 V N 1.947 121.880 119.914 0.032 0.000 2.970 99 V HA -0.179 3.941 4.120 -0.001 0.000 0.260 99 V C 2.132 178.267 176.094 0.067 0.000 1.100 99 V CA 1.488 63.815 62.300 0.046 0.000 1.122 99 V CB -0.492 31.321 31.823 -0.016 0.000 0.721 99 V HN 0.563 nan 8.190 nan 0.000 0.483 100 S N -0.353 115.384 115.700 0.062 0.000 2.603 100 S HA -0.061 4.408 4.470 -0.001 0.000 0.229 100 S C 1.544 176.186 174.600 0.070 0.000 0.972 100 S CA 0.526 58.761 58.200 0.058 0.000 0.935 100 S CB -0.341 62.887 63.200 0.046 0.000 0.769 100 S HN 0.632 nan 8.310 nan 0.000 0.536 101 K N 0.519 120.972 120.400 0.088 0.000 2.426 101 K HA 0.299 4.619 4.320 -0.001 0.000 0.193 101 K C 0.020 176.649 176.600 0.049 0.000 1.028 101 K CA 0.115 56.446 56.287 0.075 0.000 1.047 101 K CB -0.002 32.547 32.500 0.082 0.000 0.821 101 K HN 0.409 nan 8.250 nan 0.000 0.513 102 L N 1.458 122.699 121.223 0.031 0.000 2.344 102 L HA 0.367 4.707 4.340 -0.001 0.000 0.272 102 L C -0.244 176.702 176.870 0.126 0.000 1.035 102 L CA -0.885 53.950 54.840 -0.009 0.000 0.807 102 L CB 1.244 43.214 42.059 -0.147 0.000 1.237 102 L HN -0.052 nan 8.230 nan 0.000 0.442 103 K N 0.783 121.333 120.400 0.250 0.000 2.426 103 K HA 0.420 4.739 4.320 -0.001 0.000 0.251 103 K C -0.946 175.760 176.600 0.176 0.000 0.941 103 K CA -0.843 55.546 56.287 0.171 0.000 0.808 103 K CB 2.289 34.872 32.500 0.139 0.000 1.265 103 K HN 0.419 nan 8.250 nan 0.000 0.432 104 E N 1.023 121.288 120.200 0.108 0.000 2.376 104 E HA 0.238 4.588 4.350 -0.001 0.000 0.266 104 E C 0.638 177.273 176.600 0.058 0.000 1.009 104 E CA 1.827 58.277 56.400 0.083 0.000 0.902 104 E CB 0.455 30.189 29.700 0.056 0.000 0.972 104 E HN 0.834 nan 8.360 nan 0.000 0.439 105 G N 3.320 112.146 108.800 0.042 0.000 2.157 105 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.239 105 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.239 105 G C 0.112 174.988 174.900 -0.040 0.000 0.982 105 G CA 0.240 45.343 45.100 0.005 0.000 0.650 105 G HN 0.554 nan 8.290 nan 0.000 0.527 106 E N -0.012 120.142 120.200 -0.076 0.000 2.221 106 E HA 0.601 4.950 4.350 -0.001 0.000 0.268 106 E C -0.036 176.328 176.600 -0.394 0.000 0.933 106 E CA -0.752 55.490 56.400 -0.262 0.000 0.809 106 E CB 0.840 30.345 29.700 -0.324 0.000 1.190 106 E HN 0.413 nan 8.360 nan 0.000 0.406 107 Q N 2.182 121.723 119.800 -0.431 0.000 2.290 107 Q HA 0.355 4.694 4.340 -0.001 0.000 0.259 107 Q C -1.331 174.388 176.000 -0.467 0.000 0.941 107 Q CA -0.459 55.169 55.803 -0.292 0.000 0.912 107 Q CB 1.260 29.906 28.738 -0.154 0.000 1.244 107 Q HN 0.394 nan 8.270 nan 0.000 0.441 108 Y N 0.992 121.301 120.300 0.014 0.000 2.528 108 Y HA 0.607 5.157 4.550 -0.000 0.000 0.335 108 Y C 0.036 175.948 175.900 0.020 0.000 1.093 108 Y CA -1.090 57.019 58.100 0.015 0.000 1.134 108 Y CB 1.562 40.030 38.460 0.012 0.000 1.253 108 Y HN 0.395 nan 8.280 nan 0.000 0.478 109 M N 3.060 122.777 119.600 0.196 0.000 2.393 109 M HA 0.358 4.837 4.480 -0.001 0.000 0.299 109 M C -1.326 175.044 176.300 0.116 0.000 1.103 109 M CA -0.721 54.654 55.300 0.126 0.000 0.910 109 M CB 1.994 34.672 32.600 0.129 0.000 1.659 109 M HN 0.655 nan 8.290 nan 0.000 0.445 110 F N 1.781 121.669 119.950 -0.102 0.000 2.458 110 F HA 0.965 5.492 4.527 -0.001 0.000 0.330 110 F C -1.071 174.647 175.800 -0.137 0.000 1.082 110 F CA -1.042 56.637 58.000 -0.534 0.000 0.995 110 F CB 0.978 39.425 39.000 -0.923 0.000 1.170 110 F HN 0.491 nan 8.300 nan 0.000 0.478 111 F N 0.296 120.251 119.950 0.009 0.000 2.741 111 F HA 0.529 5.056 4.527 -0.001 0.000 0.311 111 F C -1.331 174.648 175.800 0.300 0.000 1.149 111 F CA -2.055 56.056 58.000 0.185 0.000 0.930 111 F CB 0.246 39.273 39.000 0.044 0.000 1.312 111 F HN 0.851 nan 8.300 nan 0.000 0.450 112 C N 1.691 121.289 119.300 0.495 0.000 2.369 112 C HA 0.596 5.056 4.460 -0.001 0.000 0.358 112 C C 1.441 176.681 174.990 0.417 0.000 1.274 112 C CA 0.640 59.904 59.018 0.411 0.000 1.935 112 C CB 0.265 28.175 27.740 0.285 0.000 2.431 112 C HN 1.013 nan 8.230 nan 0.000 0.545 113 T N 2.541 117.316 114.554 0.369 0.000 3.107 113 T HA 0.140 4.490 4.350 -0.001 0.000 0.249 113 T C 0.264 175.068 174.700 0.173 0.000 1.096 113 T CA -0.237 62.046 62.100 0.305 0.000 1.012 113 T CB -0.380 68.658 68.868 0.283 0.000 0.977 113 T HN 0.653 nan 8.240 nan 0.000 0.527 114 F N 3.930 123.902 119.950 0.036 0.000 2.608 114 F HA 0.283 4.810 4.527 -0.001 0.000 0.380 114 F C -2.308 173.272 175.800 -0.367 0.000 1.083 114 F CA -2.354 55.495 58.000 -0.251 0.000 1.266 114 F CB 0.362 39.171 39.000 -0.318 0.000 1.076 114 F HN -0.031 nan 8.300 nan 0.000 0.574 115 P HA 0.138 nan 4.420 nan 0.000 0.261 115 P C 0.456 177.650 177.300 -0.178 0.000 1.183 115 P CA 1.633 64.416 63.100 -0.528 0.000 0.761 115 P CB 0.428 31.696 31.700 -0.719 0.000 0.785 116 G N 2.416 111.199 108.800 -0.029 0.000 2.320 116 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.242 116 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.242 116 G C 1.168 176.203 174.900 0.226 0.000 1.033 116 G CA 0.227 45.383 45.100 0.093 0.000 0.620 116 G HN 0.649 nan 8.290 nan 0.000 0.517 117 H N 1.133 120.281 119.070 0.131 0.000 2.428 117 H HA 0.016 4.572 4.556 -0.001 0.000 0.296 117 H C 2.881 178.235 175.328 0.044 0.000 1.062 117 H CA 1.209 57.319 56.048 0.103 0.000 1.350 117 H CB 0.120 29.993 29.762 0.184 0.000 1.403 117 H HN 0.617 nan 8.280 nan 0.000 0.533 118 S N 0.763 116.570 115.700 0.178 0.000 2.537 118 S HA -0.061 4.409 4.470 -0.001 0.000 0.240 118 S C 2.131 176.752 174.600 0.035 0.000 0.981 118 S CA 0.561 58.832 58.200 0.120 0.000 0.948 118 S CB -0.058 63.192 63.200 0.085 0.000 0.759 118 S HN 0.422 nan 8.310 nan 0.000 0.531 119 A N 1.546 124.378 122.820 0.020 0.000 1.970 119 A HA 0.319 4.638 4.320 -0.001 0.000 0.216 119 A C 2.135 179.708 177.584 -0.018 0.000 1.170 119 A CA 0.706 52.736 52.037 -0.011 0.000 0.645 119 A CB -0.332 18.663 19.000 -0.008 0.000 0.816 119 A HN 0.518 nan 8.150 nan 0.000 0.447 120 L N -1.661 119.546 121.223 -0.026 0.000 2.357 120 L HA 0.248 4.587 4.340 -0.001 0.000 0.211 120 L C 0.648 177.473 176.870 -0.075 0.000 1.075 120 L CA 0.426 55.231 54.840 -0.058 0.000 0.830 120 L CB -0.312 41.690 42.059 -0.096 0.000 0.996 120 L HN 0.344 nan 8.230 nan 0.000 0.467 121 M N 2.767 122.313 119.600 -0.091 0.000 2.754 121 M HA 0.237 4.717 4.480 -0.001 0.000 0.327 121 M C -0.497 175.898 176.300 0.159 0.000 1.288 121 M CA -0.011 55.204 55.300 -0.142 0.000 1.324 121 M CB 0.442 32.715 32.600 -0.546 0.000 1.169 121 M HN 0.014 nan 8.290 nan 0.000 0.494 122 K N 1.105 121.594 120.400 0.149 0.000 2.578 122 K HA 0.927 5.246 4.320 -0.001 0.000 0.287 122 K C -1.249 175.185 176.600 -0.276 0.000 1.010 122 K CA -0.656 55.644 56.287 0.022 0.000 0.889 122 K CB 1.909 34.421 32.500 0.020 0.000 1.514 122 K HN 0.488 nan 8.250 nan 0.000 0.424 123 G N -0.163 108.161 108.800 -0.793 0.000 2.550 123 G HA2 0.477 4.437 3.960 -0.001 0.000 0.293 123 G HA3 0.477 4.437 3.960 -0.001 0.000 0.293 123 G C -1.429 173.068 174.900 -0.672 0.000 1.402 123 G CA -0.449 44.163 45.100 -0.813 0.000 0.784 123 G HN 0.813 nan 8.290 nan 0.000 0.482 124 T N -1.394 113.029 114.554 -0.218 0.000 2.909 124 T HA 0.672 5.022 4.350 -0.001 0.000 0.286 124 T C -0.338 174.492 174.700 0.217 0.000 1.002 124 T CA -0.526 61.579 62.100 0.008 0.000 1.074 124 T CB 1.917 70.804 68.868 0.032 0.000 0.984 124 T HN 0.798 nan 8.240 nan 0.000 0.495 125 L N 2.025 123.397 121.223 0.249 0.000 2.356 125 L HA 0.673 5.013 4.340 -0.001 0.000 0.277 125 L C -0.831 176.170 176.870 0.219 0.000 0.996 125 L CA -0.218 54.778 54.840 0.261 0.000 0.822 125 L CB 2.015 44.234 42.059 0.265 0.000 1.256 125 L HN 0.899 nan 8.230 nan 0.000 0.413 126 T N 5.319 119.960 114.554 0.143 0.000 2.861 126 T HA 0.382 4.731 4.350 -0.001 0.000 0.287 126 T C -0.969 173.779 174.700 0.079 0.000 1.003 126 T CA -0.498 61.684 62.100 0.136 0.000 0.977 126 T CB 1.864 70.788 68.868 0.094 0.000 0.996 126 T HN 0.464 nan 8.240 nan 0.000 0.448 127 L N 4.744 126.027 121.223 0.101 0.000 2.261 127 L HA 0.524 4.863 4.340 -0.001 0.000 0.289 127 L C 0.140 177.040 176.870 0.050 0.000 1.059 127 L CA -0.306 54.567 54.840 0.055 0.000 0.816 127 L CB 0.338 42.447 42.059 0.084 0.000 1.191 127 L HN 0.823 nan 8.230 nan 0.000 0.431 128 K N 0.000 120.418 120.400 0.030 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.305 56.287 0.031 0.000 0.838 128 K CB 0.000 32.517 32.500 0.029 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543