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 2jd6_1_S DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 L N 3.237 124.431 121.223 -0.048 0.000 2.282 2 L HA 0.581 4.921 4.340 -0.001 0.000 0.288 2 L C 0.637 177.491 176.870 -0.026 0.000 1.033 2 L CA -0.740 54.079 54.840 -0.036 0.000 0.807 2 L CB 1.648 43.666 42.059 -0.068 0.000 1.209 2 L HN 0.355 nan 8.230 nan 0.000 0.423 3 S N 1.046 116.740 115.700 -0.010 0.000 2.589 3 S HA 0.020 4.490 4.470 -0.001 0.000 0.265 3 S C 0.857 175.447 174.600 -0.017 0.000 1.342 3 S CA -0.406 57.788 58.200 -0.010 0.000 1.005 3 S CB 1.385 64.584 63.200 -0.002 0.000 0.909 3 S HN 0.662 nan 8.310 nan 0.000 0.555 4 E N 0.690 120.880 120.200 -0.017 0.000 2.204 4 E HA -0.029 4.321 4.350 -0.001 0.000 0.194 4 E C 2.202 178.792 176.600 -0.017 0.000 0.989 4 E CA 1.101 57.488 56.400 -0.021 0.000 0.824 4 E CB -0.114 29.575 29.700 -0.018 0.000 0.756 4 E HN 0.704 nan 8.360 nan 0.000 0.477 5 R N -0.806 119.687 120.500 -0.011 0.000 2.070 5 R HA -0.133 4.207 4.340 -0.001 0.000 0.233 5 R C 2.182 178.480 176.300 -0.004 0.000 1.137 5 R CA 1.743 57.838 56.100 -0.007 0.000 0.945 5 R CB -0.246 30.052 30.300 -0.004 0.000 0.845 5 R HN 0.207 nan 8.270 nan 0.000 0.430 6 M N 0.470 120.072 119.600 0.003 0.000 2.099 6 M HA -0.107 4.373 4.480 -0.001 0.000 0.262 6 M C 1.900 178.208 176.300 0.014 0.000 1.067 6 M CA 1.463 56.774 55.300 0.018 0.000 1.124 6 M CB -0.454 32.165 32.600 0.031 0.000 1.353 6 M HN 0.162 nan 8.290 nan 0.000 0.410 7 L N 0.206 121.423 121.223 -0.010 0.000 2.046 7 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 7 L C 2.211 179.062 176.870 -0.032 0.000 1.077 7 L CA 2.130 56.951 54.840 -0.032 0.000 0.747 7 L CB -1.018 41.004 42.059 -0.062 0.000 0.896 7 L HN 0.378 nan 8.230 nan 0.000 0.432 8 K N 0.096 120.479 120.400 -0.028 0.000 2.097 8 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 8 K C 1.917 178.499 176.600 -0.030 0.000 1.049 8 K CA 1.645 57.915 56.287 -0.029 0.000 0.933 8 K CB -0.522 31.964 32.500 -0.023 0.000 0.717 8 K HN 0.418 nan 8.250 nan 0.000 0.442 9 A N 0.419 123.227 122.820 -0.020 0.000 1.929 9 A HA 0.008 4.328 4.320 -0.001 0.000 0.216 9 A C 2.168 179.730 177.584 -0.037 0.000 1.176 9 A CA 1.212 53.233 52.037 -0.027 0.000 0.628 9 A CB -0.504 18.491 19.000 -0.008 0.000 0.816 9 A HN 0.308 nan 8.150 nan 0.000 0.444 10 L N -0.366 120.863 121.223 0.010 0.000 2.027 10 L HA -0.166 4.173 4.340 -0.001 0.000 0.206 10 L C 2.396 179.241 176.870 -0.043 0.000 1.074 10 L CA 1.096 55.974 54.840 0.063 0.000 0.745 10 L CB -0.573 41.582 42.059 0.160 0.000 0.898 10 L HN 0.376 nan 8.230 nan 0.000 0.433 11 N N 0.041 118.715 118.700 -0.043 0.000 2.120 11 N HA -0.192 4.548 4.740 -0.001 0.000 0.188 11 N C 1.430 176.890 175.510 -0.083 0.000 1.024 11 N CA 1.461 54.478 53.050 -0.055 0.000 0.852 11 N CB -0.269 38.190 38.487 -0.047 0.000 1.003 11 N HN 0.298 nan 8.380 nan 0.000 0.424 12 D N 0.688 121.035 120.400 -0.087 0.000 2.104 12 D HA -0.164 4.476 4.640 -0.001 0.000 0.194 12 D C 1.960 178.167 176.300 -0.155 0.000 0.994 12 D CA 1.003 54.949 54.000 -0.089 0.000 0.830 12 D CB -0.272 40.486 40.800 -0.071 0.000 0.959 12 D HN 0.226 nan 8.370 nan 0.000 0.452 13 Q N 0.579 120.210 119.800 -0.282 0.000 2.124 13 Q HA -0.064 4.276 4.340 -0.001 0.000 0.202 13 Q C 2.190 177.855 176.000 -0.559 0.000 0.977 13 Q CA 0.779 56.283 55.803 -0.499 0.000 0.850 13 Q CB -0.512 27.732 28.738 -0.824 0.000 0.901 13 Q HN 0.363 nan 8.270 nan 0.000 0.429 14 L N 0.571 121.507 121.223 -0.478 0.000 2.012 14 L HA -0.259 4.080 4.340 -0.001 0.000 0.210 14 L C 2.302 179.142 176.870 -0.050 0.000 1.073 14 L CA 2.099 56.820 54.840 -0.198 0.000 0.748 14 L CB -0.609 41.450 42.059 -0.000 0.000 0.891 14 L HN 0.481 nan 8.230 nan 0.000 0.431 15 N N 0.186 118.865 118.700 -0.034 0.000 2.166 15 N HA -0.280 4.460 4.740 -0.001 0.000 0.186 15 N C 2.019 177.581 175.510 0.087 0.000 1.019 15 N CA 1.491 54.561 53.050 0.033 0.000 0.856 15 N CB -0.177 38.325 38.487 0.024 0.000 0.993 15 N HN 0.363 nan 8.380 nan 0.000 0.426 16 R N 0.411 120.938 120.500 0.045 0.000 2.105 16 R HA -0.068 4.271 4.340 -0.001 0.000 0.239 16 R C 1.912 178.333 176.300 0.202 0.000 1.135 16 R CA 1.269 57.451 56.100 0.137 0.000 0.967 16 R CB 0.073 30.385 30.300 0.020 0.000 0.861 16 R HN 0.326 nan 8.270 nan 0.000 0.442 17 E N 0.580 120.846 120.200 0.110 0.000 2.051 17 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 17 E C 2.129 178.856 176.600 0.211 0.000 0.991 17 E CA 1.004 57.527 56.400 0.205 0.000 0.799 17 E CB -0.236 29.606 29.700 0.236 0.000 0.748 17 E HN 0.383 nan 8.360 nan 0.000 0.449 18 L N 0.072 121.397 121.223 0.169 0.000 2.042 18 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 18 L C 2.636 179.612 176.870 0.177 0.000 1.076 18 L CA 1.367 56.292 54.840 0.141 0.000 0.749 18 L CB -0.568 41.550 42.059 0.098 0.000 0.893 18 L HN 0.131 nan 8.230 nan 0.000 0.432 19 Y N 0.436 120.813 120.300 0.129 0.000 2.181 19 Y HA -0.253 4.297 4.550 -0.001 0.000 0.288 19 Y C 2.785 178.758 175.900 0.121 0.000 1.146 19 Y CA 1.591 59.786 58.100 0.158 0.000 1.164 19 Y CB -0.242 38.307 38.460 0.150 0.000 0.982 19 Y HN 0.046 nan 8.280 nan 0.000 0.515 20 S N 0.476 116.215 115.700 0.065 0.000 2.359 20 S HA -0.316 4.153 4.470 -0.001 0.000 0.223 20 S C 2.298 176.766 174.600 -0.220 0.000 1.039 20 S CA 1.473 59.611 58.200 -0.104 0.000 1.042 20 S CB -1.013 62.363 63.200 0.293 0.000 0.915 20 S HN 0.683 nan 8.310 nan 0.000 0.439 21 A N 0.523 123.373 122.820 0.051 0.000 1.892 21 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 21 A C 2.012 179.674 177.584 0.130 0.000 1.188 21 A CA 1.877 53.992 52.037 0.129 0.000 0.631 21 A CB -1.052 18.016 19.000 0.112 0.000 0.822 21 A HN 0.549 nan 8.150 nan 0.000 0.447 22 Y N -0.265 119.973 120.300 -0.102 0.000 2.145 22 Y HA -0.157 4.393 4.550 -0.001 0.000 0.286 22 Y C 2.171 177.969 175.900 -0.169 0.000 1.145 22 Y CA 1.363 59.431 58.100 -0.053 0.000 1.148 22 Y CB -0.755 37.676 38.460 -0.048 0.000 0.981 22 Y HN 0.266 nan 8.280 nan 0.000 0.507 23 L N -0.570 120.326 121.223 -0.544 0.000 2.013 23 L HA -0.298 4.042 4.340 -0.001 0.000 0.212 23 L C 2.039 178.703 176.870 -0.343 0.000 1.073 23 L CA 2.035 56.491 54.840 -0.641 0.000 0.753 23 L CB -1.290 40.124 42.059 -1.075 0.000 0.890 23 L HN 0.226 nan 8.230 nan 0.000 0.432 24 Y N -1.946 118.316 120.300 -0.063 0.000 2.352 24 Y HA -0.186 4.364 4.550 -0.001 0.000 0.292 24 Y C 2.272 178.271 175.900 0.165 0.000 1.136 24 Y CA 0.858 58.981 58.100 0.039 0.000 1.227 24 Y CB -0.932 37.571 38.460 0.070 0.000 0.991 24 Y HN 0.223 nan 8.280 nan 0.000 0.545 25 F N 0.501 120.507 119.950 0.093 0.000 2.113 25 F HA -0.109 4.417 4.527 -0.001 0.000 0.297 25 F C 2.377 178.198 175.800 0.034 0.000 1.103 25 F CA 0.839 58.886 58.000 0.080 0.000 1.248 25 F CB -0.981 38.078 39.000 0.099 0.000 0.999 25 F HN -0.012 nan 8.300 nan 0.000 0.475 26 A N 0.399 123.160 122.820 -0.099 0.000 1.903 26 A HA -0.296 4.024 4.320 -0.001 0.000 0.219 26 A C 2.366 180.017 177.584 0.111 0.000 1.191 26 A CA 2.409 54.389 52.037 -0.095 0.000 0.638 26 A CB -0.937 18.030 19.000 -0.056 0.000 0.823 26 A HN 0.496 nan 8.150 nan 0.000 0.451 27 M N -0.930 118.737 119.600 0.110 0.000 2.175 27 M HA -0.109 4.370 4.480 -0.001 0.000 0.264 27 M C 2.490 178.955 176.300 0.276 0.000 1.063 27 M CA 1.209 56.541 55.300 0.053 0.000 1.119 27 M CB -0.348 32.186 32.600 -0.110 0.000 1.377 27 M HN 0.500 nan 8.290 nan 0.000 0.415 28 A N 0.338 123.333 122.820 0.291 0.000 1.978 28 A HA -0.090 4.229 4.320 -0.001 0.000 0.220 28 A C 2.295 179.988 177.584 0.183 0.000 1.170 28 A CA 1.940 54.166 52.037 0.316 0.000 0.636 28 A CB -0.788 18.403 19.000 0.317 0.000 0.810 28 A HN 0.516 nan 8.150 nan 0.000 0.448 29 A N -1.758 121.081 122.820 0.032 0.000 2.016 29 A HA 0.065 4.385 4.320 -0.001 0.000 0.217 29 A C 2.042 179.667 177.584 0.067 0.000 1.162 29 A CA 1.374 53.394 52.037 -0.030 0.000 0.662 29 A CB -0.631 18.267 19.000 -0.171 0.000 0.812 29 A HN 0.724 nan 8.150 nan 0.000 0.450 30 Y N -0.296 119.999 120.300 -0.009 0.000 2.133 30 Y HA -0.169 4.381 4.550 -0.001 0.000 0.287 30 Y C 1.828 177.678 175.900 -0.083 0.000 1.134 30 Y CA 1.711 59.777 58.100 -0.057 0.000 1.133 30 Y CB -0.657 37.780 38.460 -0.039 0.000 0.987 30 Y HN 0.237 nan 8.280 nan 0.000 0.502 31 F N 0.897 120.806 119.950 -0.069 0.000 2.134 31 F HA -0.115 4.412 4.527 -0.001 0.000 0.299 31 F C 2.500 178.241 175.800 -0.098 0.000 1.097 31 F CA 1.834 59.734 58.000 -0.168 0.000 1.264 31 F CB -0.938 38.102 39.000 0.067 0.000 1.001 31 F HN 0.125 nan 8.300 nan 0.000 0.479 32 E N 0.433 120.726 120.200 0.155 0.000 2.085 32 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 32 E C 1.805 178.420 176.600 0.025 0.000 0.994 32 E CA 1.678 58.135 56.400 0.095 0.000 0.801 32 E CB -0.328 29.420 29.700 0.081 0.000 0.743 32 E HN 0.363 nan 8.360 nan 0.000 0.453 33 D N -1.072 119.312 120.400 -0.027 0.000 2.117 33 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 33 D C 1.580 177.837 176.300 -0.070 0.000 0.987 33 D CA 0.693 54.664 54.000 -0.048 0.000 0.829 33 D CB -0.106 40.660 40.800 -0.057 0.000 0.961 33 D HN 0.156 nan 8.370 nan 0.000 0.460 34 L N -0.060 121.075 121.223 -0.147 0.000 2.349 34 L HA 0.098 4.437 4.340 -0.001 0.000 0.220 34 L C 2.094 178.945 176.870 -0.033 0.000 1.130 34 L CA 1.848 56.611 54.840 -0.128 0.000 0.791 34 L CB -0.984 40.937 42.059 -0.230 0.000 0.918 34 L HN 0.459 nan 8.230 nan 0.000 0.444 35 G N -1.364 107.437 108.800 0.002 0.000 2.157 35 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.239 35 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.239 35 G C 0.446 175.379 174.900 0.055 0.000 0.982 35 G CA 0.138 45.257 45.100 0.032 0.000 0.650 35 G HN 0.296 nan 8.290 nan 0.000 0.527 36 L N 1.328 122.600 121.223 0.082 0.000 2.399 36 L HA 0.321 4.660 4.340 -0.001 0.000 0.257 36 L C 1.684 178.647 176.870 0.154 0.000 1.236 36 L CA -0.389 54.530 54.840 0.132 0.000 1.144 36 L CB 0.206 42.351 42.059 0.143 0.000 1.379 36 L HN 0.247 nan 8.230 nan 0.000 0.414 37 E N 1.818 122.072 120.200 0.091 0.000 2.130 37 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 37 E C 2.019 178.663 176.600 0.074 0.000 0.998 37 E CA 1.367 57.815 56.400 0.079 0.000 0.806 37 E CB 0.133 29.857 29.700 0.039 0.000 0.738 37 E HN 0.870 nan 8.360 nan 0.000 0.459 38 G N 0.489 109.307 108.800 0.031 0.000 2.414 38 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.215 38 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.215 38 G C 1.242 176.107 174.900 -0.058 0.000 1.188 38 G CA 0.390 45.463 45.100 -0.045 0.000 0.783 38 G HN 0.138 nan 8.290 nan 0.000 0.537 39 F N 1.906 121.748 119.950 -0.179 0.000 2.161 39 F HA -0.025 4.502 4.527 -0.001 0.000 0.300 39 F C 3.060 178.799 175.800 -0.102 0.000 1.089 39 F CA 1.067 58.849 58.000 -0.364 0.000 1.282 39 F CB -0.313 38.053 39.000 -1.055 0.000 1.010 39 F HN 0.245 nan 8.300 nan 0.000 0.485 40 A N 0.170 123.120 122.820 0.216 0.000 1.877 40 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 40 A C 2.106 179.837 177.584 0.245 0.000 1.186 40 A CA 1.946 54.154 52.037 0.285 0.000 0.620 40 A CB -0.744 18.400 19.000 0.240 0.000 0.822 40 A HN 0.336 nan 8.150 nan 0.000 0.443 41 N N -1.747 117.061 118.700 0.179 0.000 2.331 41 N HA -0.141 4.598 4.740 -0.001 0.000 0.180 41 N C 1.394 176.995 175.510 0.151 0.000 1.019 41 N CA 1.117 54.251 53.050 0.140 0.000 0.881 41 N CB -0.455 38.081 38.487 0.083 0.000 0.972 41 N HN 0.784 nan 8.380 nan 0.000 0.435 42 W N 1.395 122.683 121.300 -0.021 0.000 2.379 42 W HA -0.024 4.636 4.660 -0.001 0.000 0.307 42 W C 2.067 178.579 176.519 -0.012 0.000 1.200 42 W CA 0.955 58.272 57.345 -0.046 0.000 1.297 42 W CB -0.009 29.389 29.460 -0.104 0.000 1.140 42 W HN -0.090 nan 8.180 nan 0.000 0.507 43 M N 0.660 120.538 119.600 0.464 0.000 2.159 43 M HA -0.185 4.294 4.480 -0.001 0.000 0.263 43 M C 1.778 178.193 176.300 0.192 0.000 1.063 43 M CA 1.728 57.235 55.300 0.345 0.000 1.110 43 M CB -1.270 31.585 32.600 0.426 0.000 1.374 43 M HN 0.071 nan 8.290 nan 0.000 0.411 44 K N 0.021 120.536 120.400 0.191 0.000 2.057 44 K HA -0.068 4.252 4.320 -0.001 0.000 0.207 44 K C 2.099 178.701 176.600 0.003 0.000 1.049 44 K CA 1.479 57.856 56.287 0.150 0.000 0.931 44 K CB -0.248 32.347 32.500 0.159 0.000 0.714 44 K HN 0.286 nan 8.250 nan 0.000 0.440 45 A N 1.088 123.853 122.820 -0.093 0.000 1.933 45 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 45 A C 2.146 179.566 177.584 -0.274 0.000 1.175 45 A CA 1.539 53.454 52.037 -0.202 0.000 0.628 45 A CB -0.454 18.366 19.000 -0.299 0.000 0.814 45 A HN 0.202 nan 8.150 nan 0.000 0.444 46 Q N -0.154 119.418 119.800 -0.381 0.000 2.124 46 Q HA -0.035 4.305 4.340 -0.001 0.000 0.202 46 Q C 2.071 178.015 176.000 -0.092 0.000 0.977 46 Q CA 2.007 57.575 55.803 -0.391 0.000 0.850 46 Q CB -0.626 27.736 28.738 -0.626 0.000 0.901 46 Q HN 0.579 nan 8.270 nan 0.000 0.429 47 A N 0.267 123.115 122.820 0.047 0.000 1.898 47 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 47 A C 1.911 179.508 177.584 0.022 0.000 1.181 47 A CA 1.611 53.732 52.037 0.139 0.000 0.620 47 A CB -0.531 18.564 19.000 0.158 0.000 0.819 47 A HN 0.522 nan 8.150 nan 0.000 0.442 48 E N -0.581 119.592 120.200 -0.045 0.000 2.110 48 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 48 E C 1.992 178.538 176.600 -0.090 0.000 0.988 48 E CA 1.020 57.378 56.400 -0.070 0.000 0.804 48 E CB -0.124 29.528 29.700 -0.080 0.000 0.745 48 E HN 0.698 nan 8.360 nan 0.000 0.458 49 E N 0.577 120.698 120.200 -0.132 0.000 2.106 49 E HA -0.184 4.166 4.350 -0.001 0.000 0.192 49 E C 1.859 178.223 176.600 -0.392 0.000 0.984 49 E CA 0.705 56.975 56.400 -0.217 0.000 0.806 49 E CB 0.234 29.804 29.700 -0.217 0.000 0.750 49 E HN 0.205 nan 8.360 nan 0.000 0.458 50 E N 0.508 120.587 120.200 -0.202 0.000 2.106 50 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 50 E C 2.225 178.842 176.600 0.027 0.000 0.984 50 E CA 0.507 56.857 56.400 -0.082 0.000 0.806 50 E CB -0.238 29.567 29.700 0.176 0.000 0.750 50 E HN 0.394 nan 8.360 nan 0.000 0.458 51 I N 1.043 121.622 120.570 0.014 0.000 2.194 51 I HA -0.233 3.937 4.170 -0.001 0.000 0.246 51 I C 2.464 178.616 176.117 0.058 0.000 1.093 51 I CA 1.467 62.789 61.300 0.036 0.000 1.355 51 I CB -0.560 37.435 38.000 -0.008 0.000 1.046 51 I HN 0.127 nan 8.210 nan 0.000 0.413 52 G N -0.469 108.335 108.800 0.007 0.000 2.432 52 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.219 52 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.219 52 G C 1.352 176.382 174.900 0.217 0.000 1.135 52 G CA 0.728 45.858 45.100 0.050 0.000 0.767 52 G HN 0.481 nan 8.290 nan 0.000 0.550 53 H N 0.457 119.692 119.070 0.275 0.000 2.321 53 H HA 0.055 4.610 4.556 -0.001 0.000 0.300 53 H C 3.010 178.667 175.328 0.550 0.000 1.087 53 H CA 0.567 56.912 56.048 0.496 0.000 1.319 53 H CB 0.096 30.233 29.762 0.625 0.000 1.379 53 H HN 0.422 nan 8.280 nan 0.000 0.501 54 A N 1.365 124.483 122.820 0.498 0.000 1.883 54 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 54 A C 2.393 180.215 177.584 0.397 0.000 1.186 54 A CA 1.398 53.677 52.037 0.403 0.000 0.624 54 A CB -0.866 18.277 19.000 0.239 0.000 0.822 54 A HN 0.290 nan 8.150 nan 0.000 0.444 55 L N -1.305 120.074 121.223 0.261 0.000 2.042 55 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 55 L C 2.859 179.902 176.870 0.289 0.000 1.076 55 L CA 1.661 56.610 54.840 0.182 0.000 0.749 55 L CB -0.541 41.540 42.059 0.036 0.000 0.893 55 L HN 0.368 nan 8.230 nan 0.000 0.432 56 R N -0.712 119.967 120.500 0.298 0.000 2.105 56 R HA -0.176 4.164 4.340 -0.001 0.000 0.239 56 R C 2.253 178.796 176.300 0.405 0.000 1.135 56 R CA 1.586 57.862 56.100 0.294 0.000 0.967 56 R CB -0.402 30.012 30.300 0.191 0.000 0.861 56 R HN 0.190 nan 8.270 nan 0.000 0.442 57 F N -0.859 119.364 119.950 0.455 0.000 2.146 57 F HA -0.212 4.314 4.527 -0.001 0.000 0.298 57 F C 2.281 178.217 175.800 0.226 0.000 1.096 57 F CA 1.312 59.510 58.000 0.331 0.000 1.275 57 F CB -0.646 38.484 39.000 0.216 0.000 1.008 57 F HN 0.008 nan 8.300 nan 0.000 0.480 58 Y N 1.558 122.044 120.300 0.311 0.000 2.081 58 Y HA -0.326 4.223 4.550 -0.001 0.000 0.280 58 Y C 2.290 178.318 175.900 0.212 0.000 1.163 58 Y CA 2.038 60.272 58.100 0.224 0.000 1.135 58 Y CB -0.777 37.824 38.460 0.235 0.000 0.970 58 Y HN -0.027 nan 8.280 nan 0.000 0.498 59 N N -0.924 118.077 118.700 0.501 0.000 2.188 59 N HA -0.214 4.525 4.740 -0.001 0.000 0.184 59 N C 1.744 177.331 175.510 0.127 0.000 1.018 59 N CA 1.547 54.800 53.050 0.339 0.000 0.858 59 N CB -0.907 37.736 38.487 0.261 0.000 0.989 59 N HN 0.554 nan 8.380 nan 0.000 0.426 60 Y N 1.539 121.787 120.300 -0.087 0.000 2.200 60 Y HA 0.037 4.587 4.550 -0.001 0.000 0.290 60 Y C 2.167 177.879 175.900 -0.313 0.000 1.137 60 Y CA 0.998 58.892 58.100 -0.344 0.000 1.163 60 Y CB -0.329 37.505 38.460 -1.045 0.000 0.988 60 Y HN -0.067 nan 8.280 nan 0.000 0.518 61 I N -0.940 119.439 120.570 -0.318 0.000 2.226 61 I HA -0.363 3.807 4.170 -0.001 0.000 0.245 61 I C 1.706 177.479 176.117 -0.572 0.000 1.100 61 I CA 1.495 62.521 61.300 -0.457 0.000 1.374 61 I CB -0.478 37.277 38.000 -0.408 0.000 1.057 61 I HN 0.192 nan 8.210 nan 0.000 0.413 62 Y N 0.722 120.853 120.300 -0.281 0.000 2.293 62 Y HA -0.218 4.331 4.550 -0.001 0.000 0.291 62 Y C 2.288 178.056 175.900 -0.220 0.000 1.137 62 Y CA 1.085 59.042 58.100 -0.238 0.000 1.202 62 Y CB -0.522 37.809 38.460 -0.215 0.000 0.990 62 Y HN 0.187 nan 8.280 nan 0.000 0.537 63 D N -0.397 119.910 120.400 -0.155 0.000 2.144 63 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 63 D C 1.482 177.627 176.300 -0.259 0.000 0.978 63 D CA 0.955 54.849 54.000 -0.177 0.000 0.833 63 D CB -0.062 40.623 40.800 -0.191 0.000 0.961 63 D HN 0.133 nan 8.370 nan 0.000 0.470 64 R N 0.837 121.072 120.500 -0.441 0.000 2.449 64 R HA 0.083 4.423 4.340 -0.001 0.000 0.262 64 R C 0.159 176.314 176.300 -0.243 0.000 1.006 64 R CA -0.258 55.618 56.100 -0.373 0.000 1.104 64 R CB -1.046 28.931 30.300 -0.538 0.000 1.206 64 R HN 0.060 nan 8.270 nan 0.000 0.538 65 N N -0.422 118.166 118.700 -0.187 0.000 2.741 65 N HA -0.150 4.589 4.740 -0.001 0.000 0.250 65 N C 0.028 175.447 175.510 -0.151 0.000 1.115 65 N CA 1.082 54.061 53.050 -0.118 0.000 0.724 65 N CB -0.791 37.646 38.487 -0.083 0.000 1.090 65 N HN 0.504 nan 8.380 nan 0.000 0.558 66 G N -0.441 108.201 108.800 -0.263 0.000 2.671 66 G HA2 0.677 4.636 3.960 -0.001 0.000 0.275 66 G HA3 0.677 4.636 3.960 -0.001 0.000 0.275 66 G C -0.643 174.011 174.900 -0.410 0.000 1.368 66 G CA -0.463 44.461 45.100 -0.294 0.000 1.044 66 G HN 0.370 nan 8.290 nan 0.000 0.543 67 R N -0.899 119.376 120.500 -0.376 0.000 2.532 67 R HA 0.508 4.847 4.340 -0.001 0.000 0.297 67 R C -1.032 175.058 176.300 -0.350 0.000 0.984 67 R CA -0.501 55.398 56.100 -0.334 0.000 0.884 67 R CB 1.485 31.718 30.300 -0.111 0.000 1.182 67 R HN 0.337 nan 8.270 nan 0.000 0.442 68 V N 3.847 123.521 119.914 -0.400 0.000 2.686 68 V HA 0.295 4.415 4.120 -0.001 0.000 0.295 68 V C 0.032 176.098 176.094 -0.047 0.000 1.055 68 V CA 0.021 62.196 62.300 -0.209 0.000 1.050 68 V CB 1.298 33.037 31.823 -0.140 0.000 0.984 68 V HN 0.847 nan 8.190 nan 0.000 0.482 69 E N 4.359 124.545 120.200 -0.024 0.000 2.260 69 E HA 0.498 4.847 4.350 -0.001 0.000 0.266 69 E C -1.568 175.046 176.600 0.024 0.000 0.887 69 E CA -0.669 55.735 56.400 0.007 0.000 0.777 69 E CB 1.410 31.104 29.700 -0.010 0.000 1.205 69 E HN 0.603 nan 8.360 nan 0.000 0.414 70 L N 3.948 125.196 121.223 0.043 0.000 2.334 70 L HA 0.489 4.828 4.340 -0.001 0.000 0.277 70 L C -0.017 176.869 176.870 0.027 0.000 1.075 70 L CA -0.641 54.226 54.840 0.046 0.000 0.804 70 L CB 0.975 43.072 42.059 0.063 0.000 1.174 70 L HN 0.579 nan 8.230 nan 0.000 0.438 71 D N 0.314 120.728 120.400 0.022 0.000 2.525 71 D HA 0.256 4.895 4.640 -0.001 0.000 0.249 71 D C -0.558 175.750 176.300 0.014 0.000 1.072 71 D CA -0.560 53.448 54.000 0.013 0.000 1.067 71 D CB 1.370 42.174 40.800 0.007 0.000 1.282 71 D HN 0.535 nan 8.370 nan 0.000 0.587 72 E N -0.098 120.108 120.200 0.010 0.000 2.415 72 E HA 0.220 4.570 4.350 -0.001 0.000 0.262 72 E C -0.556 176.058 176.600 0.023 0.000 1.038 72 E CA 0.111 56.518 56.400 0.012 0.000 0.921 72 E CB 0.432 30.138 29.700 0.011 0.000 0.950 72 E HN 0.274 nan 8.360 nan 0.000 0.438 73 I N 3.968 124.556 120.570 0.029 0.000 2.328 73 I HA 0.265 4.434 4.170 -0.001 0.000 0.287 73 I C -2.038 174.172 176.117 0.156 0.000 1.012 73 I CA -2.528 58.825 61.300 0.089 0.000 1.195 73 I CB 1.161 39.164 38.000 0.006 0.000 1.350 73 I HN 0.471 nan 8.210 nan 0.000 0.464 74 P HA -0.034 nan 4.420 nan 0.000 0.266 74 P C -0.385 177.088 177.300 0.289 0.000 1.195 74 P CA -0.372 62.784 63.100 0.094 0.000 0.768 74 P CB 0.477 32.096 31.700 -0.135 0.000 0.838 75 K N 4.746 125.271 120.400 0.209 0.000 2.472 75 K HA 0.066 4.386 4.320 -0.001 0.000 0.280 75 K C -1.927 174.792 176.600 0.199 0.000 1.028 75 K CA -1.021 55.395 56.287 0.214 0.000 1.045 75 K CB -0.204 32.355 32.500 0.098 0.000 0.902 75 K HN 0.339 nan 8.250 nan 0.000 0.478 76 P HA 0.322 nan 4.420 nan 0.000 0.278 76 P C -2.698 174.572 177.300 -0.051 0.000 1.266 76 P CA -1.599 61.570 63.100 0.114 0.000 0.807 76 P CB 0.032 31.646 31.700 -0.144 0.000 1.094 77 P HA 0.208 nan 4.420 nan 0.000 0.274 77 P C 0.661 177.681 177.300 -0.467 0.000 1.231 77 P CA -0.201 62.704 63.100 -0.326 0.000 0.790 77 P CB 0.798 32.205 31.700 -0.488 0.000 0.951 78 K N 0.570 120.673 120.400 -0.494 0.000 2.211 78 K HA 0.068 4.387 4.320 -0.001 0.000 0.201 78 K C 0.237 176.552 176.600 -0.475 0.000 1.052 78 K CA 0.858 56.921 56.287 -0.372 0.000 0.973 78 K CB 0.435 32.793 32.500 -0.236 0.000 0.766 78 K HN 0.471 nan 8.250 nan 0.000 0.466 79 E N -0.904 118.782 120.200 -0.857 0.000 2.383 79 E HA 0.265 4.615 4.350 -0.001 0.000 0.275 79 E C -1.570 174.285 176.600 -1.242 0.000 0.918 79 E CA -0.890 55.083 56.400 -0.713 0.000 0.764 79 E CB 1.656 31.146 29.700 -0.349 0.000 1.252 79 E HN 0.065 nan 8.360 nan 0.000 0.449 80 W N 0.571 121.385 121.300 -0.810 0.000 2.975 80 W HA 0.257 4.917 4.660 -0.001 0.000 0.342 80 W C 0.756 177.089 176.519 -0.310 0.000 1.168 80 W CA -0.388 56.585 57.345 -0.619 0.000 1.141 80 W CB 1.435 30.415 29.460 -0.800 0.000 1.445 80 W HN 0.715 nan 8.180 nan 0.000 0.560 81 E N 0.753 120.984 120.200 0.052 0.000 2.204 81 E HA -0.105 4.245 4.350 -0.001 0.000 0.194 81 E C 0.423 177.122 176.600 0.165 0.000 0.989 81 E CA 1.235 57.687 56.400 0.086 0.000 0.824 81 E CB 0.311 30.049 29.700 0.064 0.000 0.756 81 E HN 0.332 nan 8.360 nan 0.000 0.477 82 S N -2.816 113.015 115.700 0.218 0.000 2.597 82 S HA 0.172 4.642 4.470 -0.001 0.000 0.274 82 S C -2.653 172.125 174.600 0.297 0.000 1.132 82 S CA -1.267 57.086 58.200 0.254 0.000 0.835 82 S CB 1.431 64.720 63.200 0.148 0.000 1.092 82 S HN -0.311 nan 8.310 nan 0.000 0.457 83 P HA -0.172 nan 4.420 nan 0.000 0.217 83 P C 1.670 179.200 177.300 0.384 0.000 1.158 83 P CA 1.197 64.551 63.100 0.424 0.000 0.887 83 P CB -0.007 31.768 31.700 0.124 0.000 0.792 84 L N -0.788 120.566 121.223 0.217 0.000 2.056 84 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 84 L C 1.937 178.918 176.870 0.185 0.000 1.078 84 L CA 2.048 56.999 54.840 0.186 0.000 0.749 84 L CB -0.980 41.145 42.059 0.110 0.000 0.901 84 L HN -0.229 nan 8.230 nan 0.000 0.433 85 K N 0.089 120.582 120.400 0.154 0.000 2.147 85 K HA -0.001 4.318 4.320 -0.001 0.000 0.205 85 K C 2.101 178.727 176.600 0.043 0.000 1.049 85 K CA 1.196 57.564 56.287 0.136 0.000 0.936 85 K CB -0.659 31.936 32.500 0.157 0.000 0.722 85 K HN 0.500 nan 8.250 nan 0.000 0.446 86 A N 0.392 123.154 122.820 -0.096 0.000 1.877 86 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 86 A C 2.067 179.468 177.584 -0.305 0.000 1.186 86 A CA 1.262 52.939 52.037 -0.601 0.000 0.620 86 A CB -0.765 17.874 19.000 -0.600 0.000 0.822 86 A HN 0.223 nan 8.150 nan 0.000 0.443 87 F N 0.110 120.050 119.950 -0.017 0.000 2.407 87 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 87 F C 2.377 178.226 175.800 0.081 0.000 1.097 87 F CA 1.388 59.413 58.000 0.042 0.000 1.422 87 F CB -0.056 38.965 39.000 0.034 0.000 1.067 87 F HN 0.322 nan 8.300 nan 0.000 0.539 88 E N 0.050 120.384 120.200 0.222 0.000 2.072 88 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 88 E C 2.433 179.156 176.600 0.206 0.000 0.985 88 E CA 0.901 57.436 56.400 0.224 0.000 0.801 88 E CB -0.251 29.557 29.700 0.180 0.000 0.750 88 E HN 0.364 nan 8.360 nan 0.000 0.452 89 A N 1.524 124.401 122.820 0.095 0.000 1.902 89 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 89 A C 2.374 180.031 177.584 0.123 0.000 1.181 89 A CA 1.765 53.857 52.037 0.091 0.000 0.623 89 A CB -0.667 18.344 19.000 0.019 0.000 0.818 89 A HN 0.300 nan 8.150 nan 0.000 0.443 90 A N -1.479 121.381 122.820 0.067 0.000 1.858 90 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 90 A C 2.170 179.980 177.584 0.378 0.000 1.190 90 A CA 1.713 53.889 52.037 0.231 0.000 0.617 90 A CB -0.929 18.110 19.000 0.066 0.000 0.827 90 A HN 0.664 nan 8.150 nan 0.000 0.443 91 Y N 0.667 121.088 120.300 0.203 0.000 2.128 91 Y HA -0.235 4.315 4.550 -0.001 0.000 0.284 91 Y C 2.397 178.417 175.900 0.201 0.000 1.154 91 Y CA 2.152 60.375 58.100 0.206 0.000 1.149 91 Y CB -0.439 38.130 38.460 0.183 0.000 0.976 91 Y HN 0.569 nan 8.280 nan 0.000 0.505 92 E N -1.456 118.871 120.200 0.212 0.000 2.085 92 E HA -0.347 4.003 4.350 -0.001 0.000 0.194 92 E C 2.077 178.775 176.600 0.163 0.000 0.994 92 E CA 1.588 58.056 56.400 0.114 0.000 0.801 92 E CB -0.424 29.364 29.700 0.147 0.000 0.743 92 E HN 0.689 nan 8.360 nan 0.000 0.453 93 H N 0.325 119.488 119.070 0.155 0.000 2.389 93 H HA -0.050 4.505 4.556 -0.001 0.000 0.299 93 H C 1.937 177.429 175.328 0.273 0.000 1.081 93 H CA 1.754 57.936 56.048 0.223 0.000 1.345 93 H CB 0.214 30.080 29.762 0.173 0.000 1.393 93 H HN 0.125 nan 8.280 nan 0.000 0.520 94 E N 0.784 121.120 120.200 0.227 0.000 2.077 94 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 94 E C 2.124 178.717 176.600 -0.011 0.000 0.989 94 E CA 0.934 57.417 56.400 0.138 0.000 0.800 94 E CB -0.089 29.744 29.700 0.221 0.000 0.746 94 E HN 0.501 nan 8.360 nan 0.000 0.452 95 K N -0.142 120.217 120.400 -0.069 0.000 2.097 95 K HA -0.135 4.185 4.320 -0.001 0.000 0.206 95 K C 1.997 178.577 176.600 -0.034 0.000 1.049 95 K CA 1.130 57.363 56.287 -0.091 0.000 0.933 95 K CB -0.265 32.147 32.500 -0.147 0.000 0.717 95 K HN 0.076 nan 8.250 nan 0.000 0.442 96 F N 1.129 120.990 119.950 -0.148 0.000 2.259 96 F HA -0.094 4.432 4.527 -0.001 0.000 0.298 96 F C 1.627 177.305 175.800 -0.204 0.000 1.088 96 F CA 0.912 58.823 58.000 -0.150 0.000 1.358 96 F CB 0.069 38.990 39.000 -0.132 0.000 1.040 96 F HN -0.113 nan 8.300 nan 0.000 0.505 97 I N -0.023 120.317 120.570 -0.385 0.000 2.252 97 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 97 I C 2.408 178.272 176.117 -0.423 0.000 1.102 97 I CA 1.315 62.349 61.300 -0.444 0.000 1.385 97 I CB -1.394 36.489 38.000 -0.195 0.000 1.064 97 I HN 0.145 nan 8.210 nan 0.000 0.414 98 S N 0.669 116.148 115.700 -0.368 0.000 2.370 98 S HA -0.213 4.257 4.470 -0.001 0.000 0.226 98 S C 2.015 176.040 174.600 -0.958 0.000 1.033 98 S CA 1.231 59.060 58.200 -0.618 0.000 1.011 98 S CB -0.255 62.692 63.200 -0.421 0.000 0.852 98 S HN 0.353 nan 8.310 nan 0.000 0.457 99 K N 1.173 121.264 120.400 -0.516 0.000 2.032 99 K HA -0.086 4.234 4.320 -0.001 0.000 0.209 99 K C 2.416 178.801 176.600 -0.359 0.000 1.048 99 K CA 1.385 57.492 56.287 -0.300 0.000 0.927 99 K CB -0.377 32.041 32.500 -0.136 0.000 0.712 99 K HN 0.247 nan 8.250 nan 0.000 0.441 100 S N 0.991 116.391 115.700 -0.500 0.000 2.365 100 S HA -0.152 4.317 4.470 -0.001 0.000 0.225 100 S C 1.912 176.333 174.600 -0.298 0.000 1.039 100 S CA 1.307 59.250 58.200 -0.428 0.000 1.033 100 S CB -0.161 62.713 63.200 -0.543 0.000 0.887 100 S HN 0.224 nan 8.310 nan 0.000 0.447 101 I N 0.532 120.890 120.570 -0.353 0.000 2.252 101 I HA -0.116 4.053 4.170 -0.001 0.000 0.245 101 I C 2.046 178.086 176.117 -0.128 0.000 1.102 101 I CA 1.345 62.507 61.300 -0.230 0.000 1.385 101 I CB -1.730 36.150 38.000 -0.200 0.000 1.064 101 I HN 0.304 nan 8.210 nan 0.000 0.414 102 Y N 1.565 121.832 120.300 -0.055 0.000 2.181 102 Y HA -0.167 4.383 4.550 -0.001 0.000 0.288 102 Y C 2.622 178.498 175.900 -0.040 0.000 1.146 102 Y CA 0.655 58.731 58.100 -0.041 0.000 1.164 102 Y CB -1.241 37.195 38.460 -0.040 0.000 0.982 102 Y HN 0.300 nan 8.280 nan 0.000 0.515 103 E N 0.119 120.360 120.200 0.068 0.000 2.058 103 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 103 E C 2.260 178.868 176.600 0.014 0.000 0.997 103 E CA 1.282 57.696 56.400 0.023 0.000 0.801 103 E CB -0.490 29.195 29.700 -0.025 0.000 0.746 103 E HN 0.383 nan 8.360 nan 0.000 0.450 104 L N 0.470 121.690 121.223 -0.004 0.000 2.042 104 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 104 L C 2.502 179.399 176.870 0.044 0.000 1.076 104 L CA 1.029 55.882 54.840 0.020 0.000 0.749 104 L CB -0.346 41.731 42.059 0.030 0.000 0.893 104 L HN 0.167 nan 8.230 nan 0.000 0.432 105 A N -0.287 122.568 122.820 0.058 0.000 1.883 105 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 105 A C 2.477 180.083 177.584 0.037 0.000 1.186 105 A CA 1.921 53.995 52.037 0.061 0.000 0.624 105 A CB -0.853 18.203 19.000 0.095 0.000 0.822 105 A HN 0.461 nan 8.150 nan 0.000 0.444 106 A N -0.641 122.203 122.820 0.040 0.000 1.877 106 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 106 A C 2.164 179.751 177.584 0.004 0.000 1.186 106 A CA 1.765 53.813 52.037 0.018 0.000 0.620 106 A CB -0.740 18.275 19.000 0.024 0.000 0.822 106 A HN 0.666 nan 8.150 nan 0.000 0.443 107 L N -0.332 120.897 121.223 0.010 0.000 2.043 107 L HA -0.180 4.159 4.340 -0.001 0.000 0.212 107 L C 2.726 179.595 176.870 -0.002 0.000 1.075 107 L CA 2.267 57.109 54.840 0.004 0.000 0.752 107 L CB -0.503 41.561 42.059 0.009 0.000 0.891 107 L HN 0.375 nan 8.230 nan 0.000 0.432 108 A N -1.191 121.632 122.820 0.004 0.000 1.897 108 A HA -0.190 4.129 4.320 -0.001 0.000 0.215 108 A C 2.170 179.718 177.584 -0.059 0.000 1.181 108 A CA 1.561 53.593 52.037 -0.007 0.000 0.620 108 A CB -0.563 18.449 19.000 0.020 0.000 0.821 108 A HN 0.555 nan 8.150 nan 0.000 0.443 109 E N -0.245 119.917 120.200 -0.063 0.000 2.153 109 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 109 E C 1.843 178.389 176.600 -0.090 0.000 0.988 109 E CA 1.217 57.554 56.400 -0.106 0.000 0.811 109 E CB -0.132 29.525 29.700 -0.071 0.000 0.746 109 E HN 0.717 nan 8.360 nan 0.000 0.466 110 E N 0.327 120.496 120.200 -0.052 0.000 2.265 110 E HA -0.181 4.168 4.350 -0.001 0.000 0.196 110 E C 0.835 177.411 176.600 -0.040 0.000 0.996 110 E CA 1.048 57.426 56.400 -0.038 0.000 0.832 110 E CB 0.128 29.816 29.700 -0.020 0.000 0.756 110 E HN 0.358 nan 8.360 nan 0.000 0.491 111 E N -0.437 119.733 120.200 -0.050 0.000 2.583 111 E HA 0.122 4.471 4.350 -0.001 0.000 0.213 111 E C -0.234 176.329 176.600 -0.062 0.000 0.989 111 E CA -0.191 56.186 56.400 -0.039 0.000 0.991 111 E CB 0.732 30.422 29.700 -0.018 0.000 1.040 111 E HN -0.094 nan 8.360 nan 0.000 0.481 112 K N 1.527 121.843 120.400 -0.141 0.000 3.192 112 K HA -0.150 4.169 4.320 -0.001 0.000 0.278 112 K C -0.553 175.919 176.600 -0.214 0.000 1.164 112 K CA 0.700 56.825 56.287 -0.270 0.000 0.816 112 K CB -1.705 30.730 32.500 -0.108 0.000 1.256 112 K HN 0.272 nan 8.250 nan 0.000 0.497 113 D N 0.440 120.762 120.400 -0.131 0.000 2.517 113 D HA 0.109 4.748 4.640 -0.001 0.000 0.220 113 D C 1.085 177.386 176.300 0.001 0.000 1.158 113 D CA -0.233 53.764 54.000 -0.005 0.000 0.992 113 D CB -0.192 40.628 40.800 0.034 0.000 1.058 113 D HN 0.149 nan 8.370 nan 0.000 0.516 114 Y N 0.974 121.311 120.300 0.062 0.000 2.207 114 Y HA -0.210 4.340 4.550 -0.001 0.000 0.287 114 Y C 2.663 178.615 175.900 0.088 0.000 1.156 114 Y CA 0.929 59.067 58.100 0.064 0.000 1.182 114 Y CB -0.258 38.233 38.460 0.052 0.000 0.979 114 Y HN 0.277 nan 8.280 nan 0.000 0.521 115 S N -0.742 115.120 115.700 0.270 0.000 2.356 115 S HA -0.182 4.287 4.470 -0.001 0.000 0.223 115 S C 2.074 176.820 174.600 0.243 0.000 1.032 115 S CA 1.862 60.213 58.200 0.253 0.000 1.005 115 S CB -0.600 62.750 63.200 0.250 0.000 0.867 115 S HN 0.501 nan 8.310 nan 0.000 0.449 116 T N 1.542 116.227 114.554 0.218 0.000 2.857 116 T HA -0.029 4.320 4.350 -0.001 0.000 0.266 116 T C 1.894 176.662 174.700 0.113 0.000 1.048 116 T CA 1.197 63.370 62.100 0.121 0.000 1.139 116 T CB -0.177 68.788 68.868 0.161 0.000 0.874 116 T HN 0.194 nan 8.240 nan 0.000 0.455 117 R N 2.022 122.582 120.500 0.100 0.000 2.081 117 R HA 0.122 4.462 4.340 -0.001 0.000 0.235 117 R C 2.341 178.692 176.300 0.086 0.000 1.131 117 R CA 1.683 57.827 56.100 0.075 0.000 0.960 117 R CB -0.972 29.347 30.300 0.032 0.000 0.856 117 R HN 0.320 nan 8.270 nan 0.000 0.436 118 A N -0.189 122.702 122.820 0.118 0.000 1.930 118 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 118 A C 2.113 179.753 177.584 0.093 0.000 1.175 118 A CA 1.343 53.448 52.037 0.113 0.000 0.627 118 A CB -0.881 18.205 19.000 0.142 0.000 0.815 118 A HN 0.553 nan 8.150 nan 0.000 0.443 119 F N 0.411 120.298 119.950 -0.106 0.000 2.293 119 F HA -0.026 4.500 4.527 -0.001 0.000 0.300 119 F C 1.496 177.254 175.800 -0.070 0.000 1.086 119 F CA 1.288 59.157 58.000 -0.219 0.000 1.375 119 F CB -0.164 38.379 39.000 -0.760 0.000 1.045 119 F HN 0.112 nan 8.300 nan 0.000 0.516 120 L N 0.056 121.154 121.223 -0.209 0.000 2.395 120 L HA -0.049 4.291 4.340 -0.001 0.000 0.218 120 L C 2.311 179.167 176.870 -0.023 0.000 1.130 120 L CA 0.277 55.011 54.840 -0.177 0.000 0.826 120 L CB -0.672 41.376 42.059 -0.018 0.000 0.941 120 L HN 0.029 nan 8.230 nan 0.000 0.451 121 E N -0.107 120.086 120.200 -0.012 0.000 2.097 121 E HA -0.293 4.057 4.350 -0.001 0.000 0.196 121 E C 1.784 178.372 176.600 -0.021 0.000 1.000 121 E CA 1.498 57.901 56.400 0.005 0.000 0.804 121 E CB -0.307 29.402 29.700 0.014 0.000 0.740 121 E HN 0.597 nan 8.360 nan 0.000 0.454 122 W N 0.143 121.288 121.300 -0.258 0.000 2.363 122 W HA -0.197 4.463 4.660 -0.000 0.000 0.296 122 W C 1.900 178.151 176.519 -0.448 0.000 1.212 122 W CA 1.419 58.538 57.345 -0.376 0.000 1.260 122 W CB -0.421 28.720 29.460 -0.533 0.000 1.131 122 W HN -0.006 nan 8.180 nan 0.000 0.530 123 F N -0.159 119.763 119.950 -0.047 0.000 2.206 123 F HA -0.084 4.443 4.527 -0.001 0.000 0.298 123 F C 2.166 177.845 175.800 -0.202 0.000 1.090 123 F CA 1.251 59.172 58.000 -0.131 0.000 1.323 123 F CB -0.850 38.092 39.000 -0.097 0.000 1.028 123 F HN -0.213 nan 8.300 nan 0.000 0.492 124 I N 0.282 120.863 120.570 0.019 0.000 2.127 124 I HA -0.352 3.817 4.170 -0.001 0.000 0.241 124 I C 2.135 178.199 176.117 -0.089 0.000 1.075 124 I CA 1.348 62.656 61.300 0.014 0.000 1.334 124 I CB -0.541 37.507 38.000 0.079 0.000 1.040 124 I HN 0.134 nan 8.210 nan 0.000 0.405 125 N N 0.400 118.982 118.700 -0.197 0.000 2.166 125 N HA -0.228 4.512 4.740 -0.001 0.000 0.186 125 N C 1.829 177.129 175.510 -0.350 0.000 1.019 125 N CA 1.330 54.226 53.050 -0.257 0.000 0.856 125 N CB -0.296 38.012 38.487 -0.299 0.000 0.993 125 N HN 0.399 nan 8.380 nan 0.000 0.426 126 E N 1.240 121.105 120.200 -0.559 0.000 2.072 126 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 126 E C 1.680 178.113 176.600 -0.279 0.000 0.985 126 E CA 1.145 57.172 56.400 -0.621 0.000 0.801 126 E CB -0.112 28.940 29.700 -1.079 0.000 0.750 126 E HN 0.139 nan 8.360 nan 0.000 0.452 127 Q N -0.025 119.666 119.800 -0.181 0.000 2.224 127 Q HA -0.047 4.292 4.340 -0.001 0.000 0.203 127 Q C 2.273 178.264 176.000 -0.015 0.000 0.970 127 Q CA 1.018 56.785 55.803 -0.060 0.000 0.865 127 Q CB -0.148 28.554 28.738 -0.060 0.000 0.922 127 Q HN 0.286 nan 8.270 nan 0.000 0.445 128 V N 1.354 121.248 119.914 -0.033 0.000 2.295 128 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 128 V C 2.116 178.214 176.094 0.007 0.000 1.049 128 V CA 1.909 64.210 62.300 0.002 0.000 1.024 128 V CB -0.440 31.372 31.823 -0.018 0.000 0.648 128 V HN 0.398 nan 8.190 nan 0.000 0.447 129 E N -0.340 119.838 120.200 -0.037 0.000 2.031 129 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 129 E C 2.303 178.933 176.600 0.050 0.000 0.994 129 E CA 1.253 57.645 56.400 -0.013 0.000 0.800 129 E CB -0.218 29.445 29.700 -0.061 0.000 0.752 129 E HN 0.604 nan 8.360 nan 0.000 0.447 130 E N 1.134 121.368 120.200 0.056 0.000 2.049 130 E HA -0.246 4.103 4.350 -0.001 0.000 0.198 130 E C 2.052 178.768 176.600 0.194 0.000 1.007 130 E CA 1.250 57.727 56.400 0.129 0.000 0.809 130 E CB -0.232 29.558 29.700 0.149 0.000 0.749 130 E HN 0.376 nan 8.360 nan 0.000 0.450 131 E N 0.466 120.776 120.200 0.184 0.000 2.031 131 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 131 E C 2.100 178.873 176.600 0.289 0.000 0.994 131 E CA 0.962 57.526 56.400 0.273 0.000 0.800 131 E CB -0.144 29.678 29.700 0.203 0.000 0.752 131 E HN 0.226 nan 8.360 nan 0.000 0.447 132 A N 1.209 124.137 122.820 0.180 0.000 1.940 132 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 132 A C 2.286 179.937 177.584 0.112 0.000 1.176 132 A CA 2.174 54.285 52.037 0.124 0.000 0.631 132 A CB -0.574 18.470 19.000 0.073 0.000 0.814 132 A HN 0.359 nan 8.150 nan 0.000 0.446 133 S N -1.149 114.642 115.700 0.152 0.000 2.470 133 S HA 0.013 4.482 4.470 -0.001 0.000 0.225 133 S C 1.652 176.383 174.600 0.218 0.000 1.006 133 S CA 0.963 59.270 58.200 0.178 0.000 0.934 133 S CB -0.386 62.955 63.200 0.236 0.000 0.778 133 S HN 0.206 nan 8.310 nan 0.000 0.517 134 V N 2.043 122.124 119.914 0.279 0.000 2.323 134 V HA -0.048 4.071 4.120 -0.001 0.000 0.244 134 V C 2.728 178.879 176.094 0.095 0.000 1.041 134 V CA 2.020 64.506 62.300 0.311 0.000 1.025 134 V CB -0.691 31.396 31.823 0.441 0.000 0.656 134 V HN 0.441 nan 8.190 nan 0.000 0.451 135 K N 1.248 121.635 120.400 -0.021 0.000 2.103 135 K HA -0.241 4.078 4.320 -0.001 0.000 0.207 135 K C 2.129 178.612 176.600 -0.195 0.000 1.048 135 K CA 1.996 58.094 56.287 -0.315 0.000 0.930 135 K CB -0.401 31.928 32.500 -0.285 0.000 0.716 135 K HN 0.491 nan 8.250 nan 0.000 0.444 136 K N 0.063 120.396 120.400 -0.112 0.000 2.148 136 K HA -0.095 4.224 4.320 -0.001 0.000 0.204 136 K C 1.857 178.333 176.600 -0.206 0.000 1.050 136 K CA 1.551 57.760 56.287 -0.131 0.000 0.942 136 K CB -0.106 32.344 32.500 -0.084 0.000 0.724 136 K HN 0.208 nan 8.250 nan 0.000 0.446 137 I N 1.170 121.570 120.570 -0.284 0.000 2.406 137 I HA -0.182 3.988 4.170 -0.001 0.000 0.249 137 I C 2.358 178.185 176.117 -0.484 0.000 1.122 137 I CA 0.378 61.378 61.300 -0.500 0.000 1.431 137 I CB -0.098 37.372 38.000 -0.884 0.000 1.087 137 I HN 0.221 nan 8.210 nan 0.000 0.424 138 L N 0.876 121.892 121.223 -0.344 0.000 1.970 138 L HA -0.282 4.057 4.340 -0.001 0.000 0.212 138 L C 2.150 178.931 176.870 -0.148 0.000 1.071 138 L CA 1.915 56.634 54.840 -0.201 0.000 0.751 138 L CB -0.439 41.531 42.059 -0.150 0.000 0.889 138 L HN 0.234 nan 8.230 nan 0.000 0.432 139 D N 0.086 120.397 120.400 -0.150 0.000 2.133 139 D HA -0.244 4.396 4.640 -0.001 0.000 0.195 139 D C 2.165 178.439 176.300 -0.043 0.000 0.997 139 D CA 1.482 55.431 54.000 -0.084 0.000 0.840 139 D CB -0.144 40.600 40.800 -0.094 0.000 0.947 139 D HN 0.340 nan 8.370 nan 0.000 0.452 140 K N -0.022 120.313 120.400 -0.108 0.000 2.152 140 K HA -0.040 4.280 4.320 -0.001 0.000 0.206 140 K C 2.184 178.801 176.600 0.029 0.000 1.048 140 K CA 0.473 56.722 56.287 -0.063 0.000 0.933 140 K CB -0.065 32.341 32.500 -0.158 0.000 0.721 140 K HN 0.143 nan 8.250 nan 0.000 0.447 141 L N 0.319 121.513 121.223 -0.047 0.000 2.217 141 L HA -0.139 4.201 4.340 -0.001 0.000 0.211 141 L C 2.106 179.000 176.870 0.040 0.000 1.107 141 L CA 1.007 55.844 54.840 -0.005 0.000 0.783 141 L CB -0.114 41.913 42.059 -0.054 0.000 0.919 141 L HN 0.102 nan 8.230 nan 0.000 0.442 142 K N -0.274 120.153 120.400 0.046 0.000 2.001 142 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 142 K C 1.983 178.633 176.600 0.084 0.000 1.048 142 K CA 1.422 57.743 56.287 0.057 0.000 0.932 142 K CB -0.277 32.253 32.500 0.049 0.000 0.715 142 K HN 0.039 nan 8.250 nan 0.000 0.437 143 F N 1.228 121.158 119.950 -0.032 0.000 2.271 143 F HA -0.238 4.289 4.527 -0.001 0.000 0.302 143 F C 1.292 177.081 175.800 -0.018 0.000 1.063 143 F CA 1.332 59.316 58.000 -0.027 0.000 1.362 143 F CB 0.049 39.027 39.000 -0.037 0.000 1.060 143 F HN -0.041 nan 8.300 nan 0.000 0.521 144 A N -0.346 122.516 122.820 0.071 0.000 2.610 144 A HA 0.188 4.508 4.320 -0.001 0.000 0.286 144 A C 1.633 179.203 177.584 -0.022 0.000 1.306 144 A CA -0.193 51.848 52.037 0.007 0.000 0.942 144 A CB -0.559 18.505 19.000 0.105 0.000 1.112 144 A HN 0.374 nan 8.150 nan 0.000 0.527 145 K N 0.968 121.339 120.400 -0.047 0.000 2.008 145 K HA -0.220 4.100 4.320 -0.001 0.000 0.233 145 K C -0.393 176.195 176.600 -0.019 0.000 0.945 145 K CA 2.303 58.572 56.287 -0.030 0.000 1.024 145 K CB -0.157 32.312 32.500 -0.051 0.000 0.687 145 K HN 0.535 nan 8.250 nan 0.000 0.545 146 D N 0.241 120.620 120.400 -0.035 0.000 2.485 146 D HA 0.145 4.785 4.640 -0.001 0.000 0.229 146 D C -1.060 175.221 176.300 -0.032 0.000 1.101 146 D CA 0.120 54.106 54.000 -0.024 0.000 0.906 146 D CB 1.468 42.253 40.800 -0.025 0.000 1.019 146 D HN 0.040 nan 8.370 nan 0.000 0.516 147 S N 2.144 117.834 115.700 -0.016 0.000 2.612 147 S HA 0.229 4.699 4.470 -0.001 0.000 0.167 147 S C -2.105 172.506 174.600 0.017 0.000 0.961 147 S CA -0.733 57.458 58.200 -0.015 0.000 1.085 147 S CB 1.049 64.230 63.200 -0.032 0.000 1.477 147 S HN -0.007 nan 8.310 nan 0.000 0.413 148 P HA -0.159 nan 4.420 nan 0.000 0.216 148 P C 1.334 178.673 177.300 0.065 0.000 1.150 148 P CA 1.249 64.374 63.100 0.041 0.000 0.843 148 P CB 0.195 31.902 31.700 0.012 0.000 0.787 149 Q N -0.607 119.194 119.800 0.001 0.000 2.062 149 Q HA -0.190 4.149 4.340 -0.001 0.000 0.209 149 Q C 2.141 178.214 176.000 0.123 0.000 0.996 149 Q CA 1.628 57.423 55.803 -0.014 0.000 0.859 149 Q CB -1.034 27.677 28.738 -0.045 0.000 0.920 149 Q HN 0.286 nan 8.270 nan 0.000 0.415 150 I N -0.230 120.403 120.570 0.105 0.000 2.202 150 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 150 I C 2.157 178.378 176.117 0.174 0.000 1.091 150 I CA 0.585 61.970 61.300 0.141 0.000 1.368 150 I CB -0.275 37.802 38.000 0.127 0.000 1.058 150 I HN 0.186 nan 8.210 nan 0.000 0.410 151 L N 0.523 121.844 121.223 0.162 0.000 2.129 151 L HA -0.268 4.071 4.340 -0.001 0.000 0.212 151 L C 2.237 179.264 176.870 0.262 0.000 1.087 151 L CA 1.866 56.816 54.840 0.184 0.000 0.757 151 L CB -0.596 41.531 42.059 0.114 0.000 0.896 151 L HN 0.262 nan 8.230 nan 0.000 0.434 152 F N -1.188 118.810 119.950 0.080 0.000 2.335 152 F HA -0.066 4.460 4.527 -0.001 0.000 0.296 152 F C 2.083 177.916 175.800 0.055 0.000 1.091 152 F CA 1.088 59.131 58.000 0.072 0.000 1.399 152 F CB -0.029 38.996 39.000 0.042 0.000 1.067 152 F HN 0.007 nan 8.300 nan 0.000 0.520 153 M N -0.011 119.778 119.600 0.314 0.000 2.200 153 M HA -0.125 4.355 4.480 -0.001 0.000 0.265 153 M C 2.169 178.466 176.300 -0.004 0.000 1.066 153 M CA 1.243 56.636 55.300 0.155 0.000 1.127 153 M CB -0.379 32.327 32.600 0.176 0.000 1.379 153 M HN 0.266 nan 8.290 nan 0.000 0.420 154 L N 0.192 121.422 121.223 0.012 0.000 2.012 154 L HA -0.280 4.060 4.340 -0.001 0.000 0.210 154 L C 2.050 178.733 176.870 -0.311 0.000 1.073 154 L CA 1.763 56.531 54.840 -0.121 0.000 0.748 154 L CB -0.560 41.501 42.059 0.003 0.000 0.891 154 L HN 0.329 nan 8.230 nan 0.000 0.431 155 D N -0.079 120.235 120.400 -0.143 0.000 2.116 155 D HA -0.284 4.356 4.640 -0.001 0.000 0.193 155 D C 2.227 178.363 176.300 -0.272 0.000 0.998 155 D CA 1.590 55.468 54.000 -0.204 0.000 0.836 155 D CB 0.053 40.872 40.800 0.033 0.000 0.951 155 D HN 0.036 nan 8.370 nan 0.000 0.449 156 K N -0.019 120.221 120.400 -0.267 0.000 2.063 156 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 156 K C 2.148 178.646 176.600 -0.170 0.000 1.048 156 K CA 1.327 57.481 56.287 -0.222 0.000 0.928 156 K CB -0.022 32.347 32.500 -0.218 0.000 0.713 156 K HN 0.284 nan 8.250 nan 0.000 0.442 157 E N 0.359 120.449 120.200 -0.182 0.000 2.077 157 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 157 E C 2.000 178.498 176.600 -0.169 0.000 0.989 157 E CA 1.092 57.395 56.400 -0.161 0.000 0.800 157 E CB -0.003 29.587 29.700 -0.182 0.000 0.746 157 E HN 0.311 nan 8.360 nan 0.000 0.452 158 L N 0.838 121.892 121.223 -0.281 0.000 2.291 158 L HA -0.091 4.249 4.340 -0.001 0.000 0.214 158 L C 2.554 179.392 176.870 -0.054 0.000 1.120 158 L CA 0.803 55.505 54.840 -0.230 0.000 0.799 158 L CB -0.343 41.341 42.059 -0.625 0.000 0.925 158 L HN 0.157 nan 8.230 nan 0.000 0.446 159 S N 0.189 115.825 115.700 -0.106 0.000 2.500 159 S HA -0.100 4.370 4.470 -0.001 0.000 0.239 159 S C 1.998 176.584 174.600 -0.024 0.000 0.989 159 S CA 0.712 58.882 58.200 -0.051 0.000 0.951 159 S CB -0.186 62.970 63.200 -0.074 0.000 0.759 159 S HN 0.343 nan 8.310 nan 0.000 0.523 160 A N 1.342 124.149 122.820 -0.023 0.000 2.067 160 A HA 0.119 4.438 4.320 -0.001 0.000 0.219 160 A C 1.491 179.072 177.584 -0.006 0.000 1.158 160 A CA 0.372 52.400 52.037 -0.015 0.000 0.661 160 A CB -0.379 18.610 19.000 -0.019 0.000 0.801 160 A HN 0.552 nan 8.150 nan 0.000 0.452 161 R N 0.408 120.919 120.500 0.019 0.000 2.202 161 R HA 0.522 4.861 4.340 -0.001 0.000 0.334 161 R C -0.878 175.392 176.300 -0.050 0.000 1.036 161 R CA 0.188 56.264 56.100 -0.040 0.000 0.878 161 R CB 0.509 30.738 30.300 -0.117 0.000 1.067 161 R HN 0.262 nan 8.270 nan 0.000 0.457 162 A N 6.459 129.242 122.820 -0.061 0.000 2.342 162 A HA 0.557 4.876 4.320 -0.001 0.000 0.323 162 A C -2.401 175.149 177.584 -0.057 0.000 1.125 162 A CA -1.851 50.162 52.037 -0.040 0.000 0.785 162 A CB 1.133 20.119 19.000 -0.023 0.000 1.221 162 A HN 0.582 nan 8.150 nan 0.000 0.463 163 P HA 0.145 nan 4.420 nan 0.000 0.266 163 P C -0.149 177.128 177.300 -0.037 0.000 1.195 163 P CA 0.166 63.239 63.100 -0.044 0.000 0.768 163 P CB 0.863 32.554 31.700 -0.015 0.000 0.838 164 K N 1.174 121.547 120.400 -0.045 0.000 2.356 164 K HA 0.043 4.363 4.320 -0.001 0.000 0.195 164 K C 1.702 178.284 176.600 -0.030 0.000 1.037 164 K CA 0.265 56.530 56.287 -0.036 0.000 1.014 164 K CB -0.240 32.236 32.500 -0.040 0.000 0.815 164 K HN 0.196 nan 8.250 nan 0.000 0.507 165 L N 1.213 122.415 121.223 -0.034 0.000 2.068 165 L HA 0.011 4.350 4.340 -0.001 0.000 0.204 165 L C -1.128 175.729 176.870 -0.021 0.000 1.076 165 L CA 1.334 56.154 54.840 -0.033 0.000 0.753 165 L CB -0.995 41.036 42.059 -0.047 0.000 0.910 165 L HN 0.011 nan 8.230 nan 0.000 0.439 166 P HA -0.194 nan 4.420 nan 0.000 0.226 166 P C 0.837 178.136 177.300 -0.002 0.000 1.154 166 P CA 1.619 64.720 63.100 0.000 0.000 0.918 166 P CB -0.572 31.133 31.700 0.009 0.000 0.790 167 G N 0.000 108.797 108.800 -0.006 0.000 5.446 167 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 167 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 167 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925