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 2jd8_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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.046 0.000 1.302 2 L N 3.631 124.822 121.223 -0.054 0.000 2.289 2 L HA 0.582 4.922 4.340 -0.001 0.000 0.285 2 L C 0.639 177.492 176.870 -0.029 0.000 1.049 2 L CA -0.757 54.059 54.840 -0.040 0.000 0.804 2 L CB 1.622 43.639 42.059 -0.069 0.000 1.195 2 L HN 0.376 nan 8.230 nan 0.000 0.428 3 S N 0.683 116.375 115.700 -0.013 0.000 2.584 3 S HA 0.024 4.494 4.470 -0.001 0.000 0.270 3 S C 0.881 175.469 174.600 -0.019 0.000 1.346 3 S CA -0.493 57.700 58.200 -0.012 0.000 1.018 3 S CB 1.334 64.531 63.200 -0.005 0.000 0.899 3 S HN 0.661 nan 8.310 nan 0.000 0.542 4 E N 1.167 121.356 120.200 -0.019 0.000 2.160 4 E HA -0.172 4.178 4.350 -0.001 0.000 0.195 4 E C 2.279 178.866 176.600 -0.021 0.000 0.991 4 E CA 1.734 58.120 56.400 -0.023 0.000 0.810 4 E CB -0.161 29.527 29.700 -0.020 0.000 0.742 4 E HN 0.842 nan 8.360 nan 0.000 0.466 5 R N -1.012 119.479 120.500 -0.014 0.000 2.173 5 R HA 0.060 4.399 4.340 -0.001 0.000 0.208 5 R C 2.039 178.335 176.300 -0.007 0.000 1.035 5 R CA 0.899 56.992 56.100 -0.012 0.000 1.004 5 R CB -0.352 29.942 30.300 -0.009 0.000 0.917 5 R HN 0.087 nan 8.270 nan 0.000 0.462 6 M N 1.523 121.122 119.600 -0.002 0.000 2.099 6 M HA -0.024 4.455 4.480 -0.001 0.000 0.262 6 M C 1.913 178.218 176.300 0.009 0.000 1.067 6 M CA 1.270 56.578 55.300 0.014 0.000 1.124 6 M CB -0.492 32.123 32.600 0.025 0.000 1.353 6 M HN 0.302 nan 8.290 nan 0.000 0.410 7 L N 0.338 121.552 121.223 -0.016 0.000 2.042 7 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 7 L C 2.265 179.111 176.870 -0.040 0.000 1.076 7 L CA 2.153 56.968 54.840 -0.041 0.000 0.749 7 L CB -0.984 41.035 42.059 -0.068 0.000 0.893 7 L HN 0.488 nan 8.230 nan 0.000 0.432 8 K N -0.807 119.574 120.400 -0.033 0.000 2.147 8 K HA -0.116 4.204 4.320 -0.001 0.000 0.205 8 K C 1.913 178.491 176.600 -0.036 0.000 1.049 8 K CA 1.201 57.468 56.287 -0.034 0.000 0.936 8 K CB -0.176 32.307 32.500 -0.028 0.000 0.722 8 K HN 0.435 nan 8.250 nan 0.000 0.446 9 A N 0.911 123.717 122.820 -0.025 0.000 1.968 9 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 9 A C 2.012 179.567 177.584 -0.048 0.000 1.169 9 A CA 0.871 52.888 52.037 -0.032 0.000 0.638 9 A CB -0.353 18.641 19.000 -0.011 0.000 0.812 9 A HN 0.293 nan 8.150 nan 0.000 0.446 10 L N -0.516 120.705 121.223 -0.003 0.000 2.044 10 L HA -0.139 4.200 4.340 -0.001 0.000 0.205 10 L C 2.387 179.217 176.870 -0.067 0.000 1.075 10 L CA 0.979 55.845 54.840 0.043 0.000 0.747 10 L CB -0.573 41.569 42.059 0.139 0.000 0.903 10 L HN 0.355 nan 8.230 nan 0.000 0.435 11 N N 0.179 118.843 118.700 -0.060 0.000 2.104 11 N HA -0.212 4.527 4.740 -0.001 0.000 0.190 11 N C 1.442 176.892 175.510 -0.100 0.000 1.024 11 N CA 1.601 54.608 53.050 -0.072 0.000 0.853 11 N CB -0.300 38.151 38.487 -0.061 0.000 1.008 11 N HN 0.270 nan 8.380 nan 0.000 0.424 12 D N 0.544 120.884 120.400 -0.101 0.000 2.123 12 D HA -0.163 4.476 4.640 -0.001 0.000 0.196 12 D C 1.959 178.151 176.300 -0.180 0.000 0.992 12 D CA 1.031 54.969 54.000 -0.104 0.000 0.833 12 D CB -0.233 40.517 40.800 -0.082 0.000 0.954 12 D HN 0.230 nan 8.370 nan 0.000 0.455 13 Q N 0.244 119.849 119.800 -0.324 0.000 2.172 13 Q HA 0.003 4.342 4.340 -0.001 0.000 0.200 13 Q C 2.116 177.746 176.000 -0.616 0.000 0.964 13 Q CA 0.602 56.078 55.803 -0.546 0.000 0.855 13 Q CB -0.435 27.781 28.738 -0.871 0.000 0.918 13 Q HN 0.354 nan 8.270 nan 0.000 0.444 14 L N 0.150 121.054 121.223 -0.531 0.000 2.043 14 L HA -0.272 4.068 4.340 -0.001 0.000 0.212 14 L C 1.931 178.762 176.870 -0.064 0.000 1.075 14 L CA 1.733 56.440 54.840 -0.221 0.000 0.752 14 L CB -0.338 41.704 42.059 -0.029 0.000 0.891 14 L HN 0.392 nan 8.230 nan 0.000 0.432 15 N N -0.744 117.926 118.700 -0.051 0.000 2.216 15 N HA -0.165 4.575 4.740 -0.001 0.000 0.183 15 N C 1.850 177.415 175.510 0.091 0.000 1.017 15 N CA 0.924 53.992 53.050 0.030 0.000 0.861 15 N CB 0.004 38.505 38.487 0.024 0.000 0.986 15 N HN 0.381 nan 8.380 nan 0.000 0.428 16 R N 1.112 121.640 120.500 0.046 0.000 2.091 16 R HA -0.087 4.253 4.340 -0.001 0.000 0.238 16 R C 1.835 178.269 176.300 0.224 0.000 1.136 16 R CA 0.969 57.162 56.100 0.154 0.000 0.959 16 R CB -0.042 30.278 30.300 0.033 0.000 0.856 16 R HN 0.267 nan 8.270 nan 0.000 0.437 17 E N 0.872 121.147 120.200 0.126 0.000 2.051 17 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 17 E C 2.194 178.922 176.600 0.215 0.000 0.991 17 E CA 1.073 57.604 56.400 0.218 0.000 0.799 17 E CB -0.297 29.554 29.700 0.251 0.000 0.748 17 E HN 0.335 nan 8.360 nan 0.000 0.449 18 L N 0.068 121.393 121.223 0.170 0.000 2.042 18 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 18 L C 2.640 179.612 176.870 0.170 0.000 1.076 18 L CA 1.423 56.346 54.840 0.139 0.000 0.749 18 L CB -0.607 41.510 42.059 0.097 0.000 0.893 18 L HN 0.134 nan 8.230 nan 0.000 0.432 19 Y N 0.450 120.824 120.300 0.123 0.000 2.181 19 Y HA -0.271 4.278 4.550 -0.001 0.000 0.288 19 Y C 2.753 178.722 175.900 0.115 0.000 1.146 19 Y CA 1.650 59.841 58.100 0.152 0.000 1.164 19 Y CB -0.241 38.310 38.460 0.152 0.000 0.982 19 Y HN 0.060 nan 8.280 nan 0.000 0.515 20 S N 0.539 116.295 115.700 0.095 0.000 2.359 20 S HA -0.308 4.161 4.470 -0.001 0.000 0.223 20 S C 2.311 176.774 174.600 -0.228 0.000 1.039 20 S CA 1.446 59.577 58.200 -0.115 0.000 1.042 20 S CB -1.046 62.311 63.200 0.260 0.000 0.915 20 S HN 0.691 nan 8.310 nan 0.000 0.439 21 A N 0.674 123.517 122.820 0.040 0.000 1.892 21 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 21 A C 2.011 179.669 177.584 0.122 0.000 1.188 21 A CA 1.974 54.080 52.037 0.115 0.000 0.631 21 A CB -1.112 17.949 19.000 0.101 0.000 0.822 21 A HN 0.545 nan 8.150 nan 0.000 0.447 22 Y N -0.261 119.972 120.300 -0.112 0.000 2.145 22 Y HA -0.158 4.391 4.550 -0.001 0.000 0.286 22 Y C 2.179 177.963 175.900 -0.193 0.000 1.145 22 Y CA 1.454 59.507 58.100 -0.078 0.000 1.148 22 Y CB -0.685 37.715 38.460 -0.100 0.000 0.981 22 Y HN 0.282 nan 8.280 nan 0.000 0.507 23 L N -0.818 120.081 121.223 -0.540 0.000 2.079 23 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 23 L C 1.831 178.500 176.870 -0.335 0.000 1.081 23 L CA 1.892 56.346 54.840 -0.644 0.000 0.752 23 L CB -1.104 40.337 42.059 -1.029 0.000 0.896 23 L HN 0.182 nan 8.230 nan 0.000 0.433 24 Y N -2.057 118.200 120.300 -0.071 0.000 2.395 24 Y HA -0.118 4.432 4.550 -0.001 0.000 0.293 24 Y C 2.236 178.226 175.900 0.149 0.000 1.123 24 Y CA 0.684 58.800 58.100 0.026 0.000 1.227 24 Y CB -0.851 37.644 38.460 0.058 0.000 1.012 24 Y HN 0.232 nan 8.280 nan 0.000 0.552 25 F N 0.489 120.491 119.950 0.087 0.000 2.206 25 F HA -0.025 4.502 4.527 -0.001 0.000 0.298 25 F C 2.271 178.083 175.800 0.019 0.000 1.090 25 F CA 0.672 58.715 58.000 0.072 0.000 1.323 25 F CB -0.806 38.244 39.000 0.084 0.000 1.028 25 F HN -0.027 nan 8.300 nan 0.000 0.492 26 A N 0.405 123.156 122.820 -0.115 0.000 1.883 26 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 26 A C 2.369 180.002 177.584 0.081 0.000 1.186 26 A CA 2.102 54.060 52.037 -0.131 0.000 0.624 26 A CB -0.863 18.070 19.000 -0.112 0.000 0.822 26 A HN 0.457 nan 8.150 nan 0.000 0.444 27 M N -0.723 118.935 119.600 0.096 0.000 2.159 27 M HA -0.139 4.341 4.480 -0.001 0.000 0.263 27 M C 2.443 178.877 176.300 0.222 0.000 1.063 27 M CA 1.249 56.563 55.300 0.024 0.000 1.110 27 M CB -0.328 32.204 32.600 -0.113 0.000 1.374 27 M HN 0.499 nan 8.290 nan 0.000 0.411 28 A N 0.128 123.112 122.820 0.274 0.000 2.024 28 A HA -0.070 4.250 4.320 -0.001 0.000 0.220 28 A C 2.256 179.949 177.584 0.182 0.000 1.164 28 A CA 1.896 54.124 52.037 0.319 0.000 0.643 28 A CB -0.716 18.488 19.000 0.341 0.000 0.806 28 A HN 0.525 nan 8.150 nan 0.000 0.451 29 A N -1.754 121.087 122.820 0.035 0.000 1.975 29 A HA 0.108 4.428 4.320 -0.001 0.000 0.215 29 A C 2.040 179.653 177.584 0.048 0.000 1.170 29 A CA 1.257 53.271 52.037 -0.038 0.000 0.656 29 A CB -0.635 18.254 19.000 -0.185 0.000 0.821 29 A HN 0.709 nan 8.150 nan 0.000 0.449 30 Y N -0.256 120.021 120.300 -0.037 0.000 2.163 30 Y HA -0.174 4.375 4.550 -0.001 0.000 0.288 30 Y C 1.770 177.612 175.900 -0.095 0.000 1.136 30 Y CA 1.739 59.792 58.100 -0.080 0.000 1.147 30 Y CB -0.551 37.876 38.460 -0.055 0.000 0.987 30 Y HN 0.230 nan 8.280 nan 0.000 0.509 31 F N 0.838 120.736 119.950 -0.086 0.000 2.234 31 F HA -0.078 4.449 4.527 -0.001 0.000 0.299 31 F C 2.456 178.188 175.800 -0.112 0.000 1.087 31 F CA 1.717 59.606 58.000 -0.185 0.000 1.340 31 F CB -0.802 38.227 39.000 0.048 0.000 1.031 31 F HN 0.145 nan 8.300 nan 0.000 0.500 32 E N 0.257 120.536 120.200 0.132 0.000 2.106 32 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 32 E C 1.819 178.430 176.600 0.018 0.000 0.984 32 E CA 1.277 57.730 56.400 0.088 0.000 0.806 32 E CB -0.211 29.539 29.700 0.082 0.000 0.750 32 E HN 0.283 nan 8.360 nan 0.000 0.458 33 D N -0.708 119.673 120.400 -0.032 0.000 2.104 33 D HA -0.171 4.469 4.640 -0.001 0.000 0.194 33 D C 1.541 177.797 176.300 -0.073 0.000 0.994 33 D CA 0.823 54.790 54.000 -0.055 0.000 0.830 33 D CB -0.086 40.670 40.800 -0.073 0.000 0.959 33 D HN 0.150 nan 8.370 nan 0.000 0.452 34 L N -0.390 120.747 121.223 -0.144 0.000 2.349 34 L HA 0.096 4.436 4.340 -0.001 0.000 0.220 34 L C 2.166 179.014 176.870 -0.037 0.000 1.130 34 L CA 1.792 56.557 54.840 -0.126 0.000 0.791 34 L CB -0.845 41.084 42.059 -0.218 0.000 0.918 34 L HN 0.451 nan 8.230 nan 0.000 0.444 35 G N -1.437 107.361 108.800 -0.003 0.000 2.195 35 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.246 35 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.246 35 G C 0.548 175.477 174.900 0.048 0.000 0.984 35 G CA 0.156 45.273 45.100 0.028 0.000 0.633 35 G HN 0.286 nan 8.290 nan 0.000 0.525 36 L N 1.568 122.827 121.223 0.059 0.000 2.391 36 L HA 0.287 4.627 4.340 -0.001 0.000 0.249 36 L C 1.709 178.668 176.870 0.147 0.000 1.308 36 L CA -0.261 54.637 54.840 0.096 0.000 1.209 36 L CB 0.102 42.170 42.059 0.015 0.000 1.401 36 L HN 0.264 nan 8.230 nan 0.000 0.416 37 E N 1.682 121.941 120.200 0.100 0.000 2.160 37 E HA -0.184 4.166 4.350 -0.001 0.000 0.195 37 E C 2.007 178.668 176.600 0.102 0.000 0.991 37 E CA 1.229 57.686 56.400 0.095 0.000 0.810 37 E CB 0.185 29.916 29.700 0.052 0.000 0.742 37 E HN 0.861 nan 8.360 nan 0.000 0.466 38 G N 0.409 109.254 108.800 0.075 0.000 2.404 38 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.215 38 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.215 38 G C 1.222 176.130 174.900 0.013 0.000 1.174 38 G CA 0.294 45.398 45.100 0.006 0.000 0.780 38 G HN 0.133 nan 8.290 nan 0.000 0.537 39 F N 1.916 121.772 119.950 -0.156 0.000 2.126 39 F HA 0.008 4.534 4.527 -0.001 0.000 0.299 39 F C 3.090 178.885 175.800 -0.009 0.000 1.096 39 F CA 1.023 58.850 58.000 -0.287 0.000 1.255 39 F CB -0.511 37.870 39.000 -1.032 0.000 0.997 39 F HN 0.237 nan 8.300 nan 0.000 0.479 40 A N 0.320 123.309 122.820 0.283 0.000 1.917 40 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 40 A C 2.073 179.819 177.584 0.270 0.000 1.182 40 A CA 2.184 54.421 52.037 0.332 0.000 0.633 40 A CB -0.823 18.336 19.000 0.265 0.000 0.819 40 A HN 0.374 nan 8.150 nan 0.000 0.448 41 N N -1.804 117.016 118.700 0.199 0.000 2.270 41 N HA -0.143 4.597 4.740 -0.001 0.000 0.181 41 N C 1.326 176.925 175.510 0.148 0.000 1.016 41 N CA 1.212 54.350 53.050 0.146 0.000 0.870 41 N CB -0.531 38.009 38.487 0.088 0.000 0.979 41 N HN 0.786 nan 8.380 nan 0.000 0.431 42 W N 1.303 122.605 121.300 0.003 0.000 2.355 42 W HA -0.037 4.623 4.660 -0.000 0.000 0.309 42 W C 1.981 178.503 176.519 0.005 0.000 1.206 42 W CA 1.129 58.458 57.345 -0.027 0.000 1.284 42 W CB -0.013 29.401 29.460 -0.078 0.000 1.145 42 W HN -0.074 nan 8.180 nan 0.000 0.502 43 M N 0.501 120.356 119.600 0.425 0.000 2.229 43 M HA -0.145 4.335 4.480 -0.001 0.000 0.264 43 M C 1.784 178.183 176.300 0.164 0.000 1.063 43 M CA 1.641 57.129 55.300 0.313 0.000 1.114 43 M CB -1.227 31.643 32.600 0.450 0.000 1.387 43 M HN 0.052 nan 8.290 nan 0.000 0.420 44 K N 0.257 120.761 120.400 0.173 0.000 2.026 44 K HA -0.077 4.243 4.320 -0.001 0.000 0.208 44 K C 2.113 178.702 176.600 -0.018 0.000 1.048 44 K CA 1.566 57.930 56.287 0.128 0.000 0.929 44 K CB -0.317 32.266 32.500 0.138 0.000 0.713 44 K HN 0.276 nan 8.250 nan 0.000 0.439 45 A N 1.202 123.958 122.820 -0.106 0.000 1.940 45 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 45 A C 2.172 179.587 177.584 -0.282 0.000 1.176 45 A CA 1.816 53.728 52.037 -0.208 0.000 0.631 45 A CB -0.527 18.293 19.000 -0.299 0.000 0.814 45 A HN 0.255 nan 8.150 nan 0.000 0.446 46 Q N -0.302 119.261 119.800 -0.394 0.000 2.079 46 Q HA 0.019 4.358 4.340 -0.001 0.000 0.200 46 Q C 2.077 178.008 176.000 -0.114 0.000 0.974 46 Q CA 1.999 57.552 55.803 -0.417 0.000 0.840 46 Q CB -0.630 27.693 28.738 -0.692 0.000 0.898 46 Q HN 0.560 nan 8.270 nan 0.000 0.430 47 A N 0.500 123.338 122.820 0.031 0.000 1.908 47 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 47 A C 1.921 179.511 177.584 0.009 0.000 1.181 47 A CA 1.747 53.859 52.037 0.125 0.000 0.627 47 A CB -0.631 18.450 19.000 0.134 0.000 0.818 47 A HN 0.558 nan 8.150 nan 0.000 0.445 48 E N -0.703 119.463 120.200 -0.058 0.000 2.118 48 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 48 E C 2.041 178.586 176.600 -0.092 0.000 0.992 48 E CA 1.152 57.506 56.400 -0.077 0.000 0.804 48 E CB -0.154 29.493 29.700 -0.088 0.000 0.741 48 E HN 0.778 nan 8.360 nan 0.000 0.458 49 E N 0.648 120.767 120.200 -0.136 0.000 2.106 49 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 49 E C 1.840 178.225 176.600 -0.359 0.000 0.984 49 E CA 0.765 57.038 56.400 -0.212 0.000 0.806 49 E CB 0.236 29.797 29.700 -0.232 0.000 0.750 49 E HN 0.183 nan 8.360 nan 0.000 0.458 50 E N 0.484 120.561 120.200 -0.205 0.000 2.106 50 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 50 E C 2.231 178.854 176.600 0.037 0.000 0.984 50 E CA 0.571 56.915 56.400 -0.094 0.000 0.806 50 E CB -0.192 29.598 29.700 0.151 0.000 0.750 50 E HN 0.433 nan 8.360 nan 0.000 0.458 51 I N 0.974 121.557 120.570 0.021 0.000 2.208 51 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 51 I C 2.476 178.637 176.117 0.074 0.000 1.097 51 I CA 1.372 62.700 61.300 0.047 0.000 1.363 51 I CB -0.564 37.435 38.000 -0.002 0.000 1.051 51 I HN 0.117 nan 8.210 nan 0.000 0.413 52 G N -0.328 108.491 108.800 0.032 0.000 2.422 52 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 52 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 52 G C 1.382 176.426 174.900 0.240 0.000 1.146 52 G CA 0.743 45.889 45.100 0.075 0.000 0.769 52 G HN 0.470 nan 8.290 nan 0.000 0.547 53 H N 0.504 119.726 119.070 0.253 0.000 2.321 53 H HA 0.004 4.560 4.556 -0.001 0.000 0.300 53 H C 3.034 178.698 175.328 0.560 0.000 1.087 53 H CA 0.565 56.894 56.048 0.468 0.000 1.319 53 H CB 0.074 30.201 29.762 0.607 0.000 1.379 53 H HN 0.426 nan 8.280 nan 0.000 0.501 54 A N 1.310 124.441 122.820 0.518 0.000 1.892 54 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 54 A C 2.394 180.227 177.584 0.415 0.000 1.188 54 A CA 1.526 53.814 52.037 0.418 0.000 0.631 54 A CB -0.907 18.243 19.000 0.250 0.000 0.822 54 A HN 0.299 nan 8.150 nan 0.000 0.447 55 L N -1.475 119.916 121.223 0.281 0.000 2.131 55 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 55 L C 2.810 179.857 176.870 0.294 0.000 1.092 55 L CA 1.331 56.294 54.840 0.206 0.000 0.759 55 L CB -0.432 41.656 42.059 0.048 0.000 0.903 55 L HN 0.351 nan 8.230 nan 0.000 0.435 56 R N -0.785 119.898 120.500 0.305 0.000 2.096 56 R HA -0.155 4.185 4.340 -0.001 0.000 0.235 56 R C 2.223 178.774 176.300 0.418 0.000 1.127 56 R CA 1.535 57.805 56.100 0.284 0.000 0.968 56 R CB -0.296 30.085 30.300 0.135 0.000 0.861 56 R HN 0.187 nan 8.270 nan 0.000 0.440 57 F N -1.077 119.152 119.950 0.465 0.000 2.163 57 F HA -0.190 4.337 4.527 -0.001 0.000 0.297 57 F C 2.201 178.125 175.800 0.205 0.000 1.094 57 F CA 1.215 59.409 58.000 0.324 0.000 1.290 57 F CB -0.625 38.505 39.000 0.215 0.000 1.017 57 F HN 0.010 nan 8.300 nan 0.000 0.483 58 Y N 1.547 122.028 120.300 0.302 0.000 2.114 58 Y HA -0.314 4.235 4.550 -0.001 0.000 0.282 58 Y C 2.254 178.267 175.900 0.188 0.000 1.165 58 Y CA 1.983 60.206 58.100 0.206 0.000 1.148 58 Y CB -0.716 37.880 38.460 0.226 0.000 0.972 58 Y HN -0.021 nan 8.280 nan 0.000 0.504 59 N N -1.019 117.956 118.700 0.458 0.000 2.244 59 N HA -0.204 4.535 4.740 -0.001 0.000 0.183 59 N C 1.718 177.300 175.510 0.120 0.000 1.016 59 N CA 1.445 54.684 53.050 0.316 0.000 0.866 59 N CB -0.884 37.753 38.487 0.251 0.000 0.980 59 N HN 0.515 nan 8.380 nan 0.000 0.430 60 Y N 1.780 122.021 120.300 -0.099 0.000 2.163 60 Y HA 0.002 4.551 4.550 -0.000 0.000 0.288 60 Y C 2.193 177.907 175.900 -0.310 0.000 1.136 60 Y CA 1.073 58.961 58.100 -0.353 0.000 1.147 60 Y CB -0.403 37.418 38.460 -1.066 0.000 0.987 60 Y HN -0.080 nan 8.280 nan 0.000 0.509 61 I N -0.964 119.408 120.570 -0.330 0.000 2.163 61 I HA -0.394 3.776 4.170 -0.001 0.000 0.243 61 I C 1.851 177.638 176.117 -0.550 0.000 1.085 61 I CA 1.692 62.709 61.300 -0.472 0.000 1.347 61 I CB -0.592 37.139 38.000 -0.449 0.000 1.044 61 I HN 0.190 nan 8.210 nan 0.000 0.408 62 Y N 0.822 120.964 120.300 -0.264 0.000 2.242 62 Y HA -0.232 4.318 4.550 -0.000 0.000 0.291 62 Y C 2.354 178.133 175.900 -0.202 0.000 1.137 62 Y CA 1.159 59.126 58.100 -0.221 0.000 1.181 62 Y CB -0.608 37.736 38.460 -0.194 0.000 0.989 62 Y HN 0.200 nan 8.280 nan 0.000 0.527 63 D N -0.309 120.016 120.400 -0.126 0.000 2.117 63 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 63 D C 1.638 177.789 176.300 -0.248 0.000 0.987 63 D CA 1.064 54.969 54.000 -0.159 0.000 0.829 63 D CB -0.095 40.599 40.800 -0.177 0.000 0.961 63 D HN 0.112 nan 8.370 nan 0.000 0.460 64 R N 0.703 120.938 120.500 -0.442 0.000 2.346 64 R HA 0.061 4.400 4.340 -0.001 0.000 0.225 64 R C 0.162 176.317 176.300 -0.242 0.000 0.987 64 R CA -0.173 55.696 56.100 -0.385 0.000 1.106 64 R CB -1.214 28.738 30.300 -0.580 0.000 1.090 64 R HN 0.173 nan 8.270 nan 0.000 0.502 65 N N -0.990 117.600 118.700 -0.182 0.000 2.776 65 N HA -0.154 4.585 4.740 -0.001 0.000 0.250 65 N C 0.230 175.657 175.510 -0.138 0.000 1.112 65 N CA 0.935 53.919 53.050 -0.109 0.000 0.733 65 N CB -0.678 37.763 38.487 -0.077 0.000 1.097 65 N HN 0.477 nan 8.380 nan 0.000 0.558 66 G N -0.272 108.380 108.800 -0.246 0.000 2.543 66 G HA2 0.655 4.615 3.960 -0.001 0.000 0.267 66 G HA3 0.655 4.615 3.960 -0.001 0.000 0.267 66 G C -0.535 174.144 174.900 -0.369 0.000 1.406 66 G CA -0.263 44.669 45.100 -0.280 0.000 1.048 66 G HN 0.368 nan 8.290 nan 0.000 0.548 67 R N -1.132 119.138 120.500 -0.382 0.000 2.515 67 R HA 0.464 4.804 4.340 -0.001 0.000 0.291 67 R C -1.201 174.888 176.300 -0.351 0.000 1.046 67 R CA -0.482 55.421 56.100 -0.327 0.000 0.914 67 R CB 1.372 31.614 30.300 -0.097 0.000 1.191 67 R HN 0.364 nan 8.270 nan 0.000 0.435 68 V N 3.723 123.388 119.914 -0.415 0.000 2.686 68 V HA 0.305 4.424 4.120 -0.001 0.000 0.295 68 V C 0.138 176.194 176.094 -0.062 0.000 1.055 68 V CA -0.041 62.115 62.300 -0.240 0.000 1.050 68 V CB 1.330 33.033 31.823 -0.199 0.000 0.984 68 V HN 0.816 nan 8.190 nan 0.000 0.482 69 E N 4.029 124.205 120.200 -0.040 0.000 2.218 69 E HA 0.517 4.867 4.350 -0.001 0.000 0.263 69 E C -1.480 175.131 176.600 0.017 0.000 0.879 69 E CA -0.676 55.723 56.400 -0.002 0.000 0.762 69 E CB 1.433 31.123 29.700 -0.017 0.000 1.166 69 E HN 0.608 nan 8.360 nan 0.000 0.415 70 L N 4.295 125.541 121.223 0.038 0.000 2.292 70 L HA 0.439 4.778 4.340 -0.001 0.000 0.284 70 L C -0.138 176.747 176.870 0.024 0.000 1.065 70 L CA -0.679 54.186 54.840 0.043 0.000 0.806 70 L CB 0.945 43.040 42.059 0.060 0.000 1.175 70 L HN 0.554 nan 8.230 nan 0.000 0.431 71 D N 0.839 121.250 120.400 0.020 0.000 2.506 71 D HA 0.274 4.913 4.640 -0.001 0.000 0.254 71 D C -0.379 175.929 176.300 0.014 0.000 1.089 71 D CA -0.603 53.404 54.000 0.012 0.000 1.050 71 D CB 1.101 41.904 40.800 0.005 0.000 1.221 71 D HN 0.508 nan 8.370 nan 0.000 0.589 72 E N -0.226 119.981 120.200 0.011 0.000 2.418 72 E HA 0.228 4.577 4.350 -0.001 0.000 0.261 72 E C -0.479 176.137 176.600 0.027 0.000 1.070 72 E CA 0.108 56.516 56.400 0.013 0.000 0.931 72 E CB 0.347 30.055 29.700 0.014 0.000 0.954 72 E HN 0.277 nan 8.360 nan 0.000 0.439 73 I N 3.223 123.811 120.570 0.030 0.000 2.328 73 I HA 0.273 4.443 4.170 -0.001 0.000 0.287 73 I C -2.051 174.163 176.117 0.162 0.000 1.012 73 I CA -2.530 58.825 61.300 0.092 0.000 1.195 73 I CB 1.187 39.190 38.000 0.004 0.000 1.350 73 I HN 0.463 nan 8.210 nan 0.000 0.464 74 P HA 0.009 nan 4.420 nan 0.000 0.268 74 P C -0.335 177.163 177.300 0.330 0.000 1.205 74 P CA -0.482 62.707 63.100 0.148 0.000 0.771 74 P CB 0.523 32.205 31.700 -0.029 0.000 0.858 75 K N 4.388 124.931 120.400 0.239 0.000 2.477 75 K HA -0.021 4.298 4.320 -0.001 0.000 0.275 75 K C -1.796 174.934 176.600 0.216 0.000 1.054 75 K CA -0.711 55.706 56.287 0.218 0.000 1.135 75 K CB -0.248 32.309 32.500 0.096 0.000 0.854 75 K HN 0.375 nan 8.250 nan 0.000 0.484 76 P HA 0.297 nan 4.420 nan 0.000 0.278 76 P C -2.674 174.596 177.300 -0.049 0.000 1.266 76 P CA -1.534 61.624 63.100 0.096 0.000 0.807 76 P CB 0.084 31.670 31.700 -0.189 0.000 1.094 77 P HA 0.231 nan 4.420 nan 0.000 0.274 77 P C 0.684 177.717 177.300 -0.445 0.000 1.237 77 P CA -0.256 62.660 63.100 -0.307 0.000 0.793 77 P CB 0.745 32.174 31.700 -0.451 0.000 0.977 78 K N 0.278 120.386 120.400 -0.486 0.000 2.242 78 K HA 0.082 4.401 4.320 -0.001 0.000 0.200 78 K C 0.282 176.586 176.600 -0.492 0.000 1.050 78 K CA 0.861 56.925 56.287 -0.372 0.000 0.981 78 K CB 0.411 32.767 32.500 -0.240 0.000 0.795 78 K HN 0.442 nan 8.250 nan 0.000 0.477 79 E N -1.013 118.645 120.200 -0.904 0.000 2.408 79 E HA 0.278 4.628 4.350 -0.001 0.000 0.275 79 E C -1.643 174.175 176.600 -1.304 0.000 0.935 79 E CA -0.939 55.002 56.400 -0.764 0.000 0.775 79 E CB 1.572 31.051 29.700 -0.369 0.000 1.277 79 E HN 0.065 nan 8.360 nan 0.000 0.455 80 W N 0.558 121.377 121.300 -0.802 0.000 2.962 80 W HA 0.241 4.900 4.660 -0.001 0.000 0.341 80 W C 0.689 177.027 176.519 -0.301 0.000 1.155 80 W CA -0.372 56.610 57.345 -0.604 0.000 1.165 80 W CB 1.440 30.438 29.460 -0.771 0.000 1.435 80 W HN 0.717 nan 8.180 nan 0.000 0.546 81 E N 0.923 121.161 120.200 0.064 0.000 2.110 81 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 81 E C 0.616 177.322 176.600 0.176 0.000 0.988 81 E CA 1.396 57.853 56.400 0.095 0.000 0.804 81 E CB 0.237 29.981 29.700 0.073 0.000 0.745 81 E HN 0.307 nan 8.360 nan 0.000 0.458 82 S N -2.432 113.400 115.700 0.220 0.000 2.567 82 S HA 0.216 4.685 4.470 -0.001 0.000 0.270 82 S C -2.631 172.159 174.600 0.317 0.000 1.152 82 S CA -1.354 57.004 58.200 0.263 0.000 0.835 82 S CB 1.683 64.978 63.200 0.159 0.000 1.115 82 S HN -0.318 nan 8.310 nan 0.000 0.459 83 P HA -0.179 nan 4.420 nan 0.000 0.219 83 P C 1.702 179.243 177.300 0.403 0.000 1.158 83 P CA 1.230 64.614 63.100 0.473 0.000 0.895 83 P CB -0.026 31.765 31.700 0.153 0.000 0.792 84 L N -0.658 120.705 121.223 0.234 0.000 2.046 84 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 84 L C 1.982 178.969 176.870 0.194 0.000 1.077 84 L CA 2.078 57.034 54.840 0.193 0.000 0.747 84 L CB -1.020 41.108 42.059 0.115 0.000 0.896 84 L HN -0.204 nan 8.230 nan 0.000 0.432 85 K N 0.029 120.525 120.400 0.160 0.000 2.057 85 K HA -0.044 4.276 4.320 -0.001 0.000 0.207 85 K C 2.136 178.748 176.600 0.020 0.000 1.049 85 K CA 1.284 57.650 56.287 0.133 0.000 0.931 85 K CB -0.713 31.884 32.500 0.163 0.000 0.714 85 K HN 0.502 nan 8.250 nan 0.000 0.440 86 A N 0.788 123.527 122.820 -0.135 0.000 1.873 86 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 86 A C 2.121 179.503 177.584 -0.337 0.000 1.193 86 A CA 1.592 53.237 52.037 -0.654 0.000 0.629 86 A CB -0.887 17.772 19.000 -0.569 0.000 0.826 86 A HN 0.241 nan 8.150 nan 0.000 0.447 87 F N -0.089 119.844 119.950 -0.029 0.000 2.325 87 F HA -0.061 4.466 4.527 -0.001 0.000 0.299 87 F C 2.424 178.271 175.800 0.077 0.000 1.090 87 F CA 1.477 59.500 58.000 0.038 0.000 1.392 87 F CB -0.123 38.898 39.000 0.036 0.000 1.053 87 F HN 0.320 nan 8.300 nan 0.000 0.521 88 E N 0.049 120.381 120.200 0.220 0.000 2.110 88 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 88 E C 2.391 179.113 176.600 0.203 0.000 0.988 88 E CA 1.001 57.531 56.400 0.216 0.000 0.804 88 E CB -0.270 29.533 29.700 0.172 0.000 0.745 88 E HN 0.383 nan 8.360 nan 0.000 0.458 89 A N 1.257 124.131 122.820 0.090 0.000 1.969 89 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 89 A C 2.306 179.959 177.584 0.115 0.000 1.169 89 A CA 1.489 53.579 52.037 0.088 0.000 0.635 89 A CB -0.426 18.590 19.000 0.027 0.000 0.810 89 A HN 0.289 nan 8.150 nan 0.000 0.445 90 A N -1.274 121.588 122.820 0.070 0.000 1.855 90 A HA -0.051 4.268 4.320 -0.001 0.000 0.215 90 A C 2.130 179.934 177.584 0.368 0.000 1.191 90 A CA 1.563 53.733 52.037 0.222 0.000 0.613 90 A CB -0.941 18.101 19.000 0.070 0.000 0.829 90 A HN 0.614 nan 8.150 nan 0.000 0.442 91 Y N 0.663 121.085 120.300 0.203 0.000 2.081 91 Y HA -0.261 4.288 4.550 -0.001 0.000 0.280 91 Y C 2.385 178.407 175.900 0.204 0.000 1.163 91 Y CA 2.277 60.502 58.100 0.207 0.000 1.135 91 Y CB -0.510 38.059 38.460 0.182 0.000 0.970 91 Y HN 0.539 nan 8.280 nan 0.000 0.498 92 E N -1.442 118.890 120.200 0.220 0.000 2.097 92 E HA -0.364 3.986 4.350 -0.001 0.000 0.196 92 E C 2.123 178.824 176.600 0.169 0.000 1.000 92 E CA 1.660 58.136 56.400 0.127 0.000 0.804 92 E CB -0.376 29.422 29.700 0.163 0.000 0.740 92 E HN 0.678 nan 8.360 nan 0.000 0.454 93 H N 0.337 119.503 119.070 0.160 0.000 2.326 93 H HA -0.061 4.494 4.556 -0.001 0.000 0.301 93 H C 1.962 177.450 175.328 0.266 0.000 1.081 93 H CA 1.791 57.977 56.048 0.231 0.000 1.334 93 H CB 0.180 30.059 29.762 0.196 0.000 1.385 93 H HN 0.093 nan 8.280 nan 0.000 0.504 94 E N 0.721 121.061 120.200 0.234 0.000 2.110 94 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 94 E C 2.142 178.733 176.600 -0.015 0.000 0.988 94 E CA 0.886 57.370 56.400 0.141 0.000 0.804 94 E CB -0.069 29.763 29.700 0.220 0.000 0.745 94 E HN 0.503 nan 8.360 nan 0.000 0.458 95 K N -0.067 120.292 120.400 -0.069 0.000 2.057 95 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 95 K C 2.027 178.592 176.600 -0.058 0.000 1.049 95 K CA 1.293 57.520 56.287 -0.101 0.000 0.931 95 K CB -0.325 32.087 32.500 -0.146 0.000 0.714 95 K HN 0.084 nan 8.250 nan 0.000 0.440 96 F N 1.435 121.293 119.950 -0.153 0.000 2.186 96 F HA -0.155 4.371 4.527 -0.001 0.000 0.299 96 F C 1.681 177.353 175.800 -0.214 0.000 1.090 96 F CA 1.086 58.988 58.000 -0.163 0.000 1.307 96 F CB -0.011 38.897 39.000 -0.153 0.000 1.019 96 F HN -0.099 nan 8.300 nan 0.000 0.489 97 I N 0.008 120.313 120.570 -0.440 0.000 2.202 97 I HA -0.255 3.915 4.170 -0.001 0.000 0.242 97 I C 2.470 178.324 176.117 -0.439 0.000 1.091 97 I CA 1.431 62.437 61.300 -0.489 0.000 1.368 97 I CB -1.449 36.433 38.000 -0.196 0.000 1.058 97 I HN 0.164 nan 8.210 nan 0.000 0.410 98 S N 0.595 116.072 115.700 -0.372 0.000 2.370 98 S HA -0.201 4.268 4.470 -0.001 0.000 0.226 98 S C 2.029 176.065 174.600 -0.939 0.000 1.033 98 S CA 1.230 59.077 58.200 -0.588 0.000 1.011 98 S CB -0.210 62.734 63.200 -0.426 0.000 0.852 98 S HN 0.329 nan 8.310 nan 0.000 0.457 99 K N 1.202 121.271 120.400 -0.552 0.000 2.103 99 K HA -0.035 4.285 4.320 -0.001 0.000 0.207 99 K C 2.282 178.676 176.600 -0.343 0.000 1.048 99 K CA 1.279 57.367 56.287 -0.331 0.000 0.930 99 K CB -0.379 32.033 32.500 -0.146 0.000 0.716 99 K HN 0.313 nan 8.250 nan 0.000 0.444 100 S N 1.167 116.583 115.700 -0.474 0.000 2.383 100 S HA -0.074 4.395 4.470 -0.001 0.000 0.227 100 S C 1.933 176.366 174.600 -0.279 0.000 1.026 100 S CA 0.762 58.722 58.200 -0.399 0.000 0.981 100 S CB -0.073 62.798 63.200 -0.548 0.000 0.818 100 S HN 0.181 nan 8.310 nan 0.000 0.472 101 I N 0.919 121.289 120.570 -0.332 0.000 2.252 101 I HA -0.106 4.064 4.170 -0.001 0.000 0.245 101 I C 2.074 178.136 176.117 -0.091 0.000 1.102 101 I CA 1.310 62.487 61.300 -0.204 0.000 1.385 101 I CB -1.529 36.357 38.000 -0.190 0.000 1.064 101 I HN 0.250 nan 8.210 nan 0.000 0.414 102 Y N 1.582 121.850 120.300 -0.054 0.000 2.128 102 Y HA -0.196 4.354 4.550 -0.001 0.000 0.284 102 Y C 2.639 178.516 175.900 -0.038 0.000 1.154 102 Y CA 0.765 58.842 58.100 -0.039 0.000 1.149 102 Y CB -1.297 37.140 38.460 -0.039 0.000 0.976 102 Y HN 0.290 nan 8.280 nan 0.000 0.505 103 E N 0.095 120.341 120.200 0.077 0.000 2.049 103 E HA -0.238 4.112 4.350 -0.001 0.000 0.198 103 E C 2.288 178.900 176.600 0.019 0.000 1.007 103 E CA 1.498 57.914 56.400 0.027 0.000 0.809 103 E CB -0.537 29.151 29.700 -0.020 0.000 0.749 103 E HN 0.375 nan 8.360 nan 0.000 0.450 104 L N 0.302 121.528 121.223 0.005 0.000 2.046 104 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 104 L C 2.473 179.373 176.870 0.049 0.000 1.077 104 L CA 1.043 55.899 54.840 0.027 0.000 0.747 104 L CB -0.337 41.747 42.059 0.041 0.000 0.896 104 L HN 0.168 nan 8.230 nan 0.000 0.432 105 A N -0.227 122.630 122.820 0.062 0.000 1.873 105 A HA -0.287 4.033 4.320 -0.001 0.000 0.218 105 A C 2.467 180.073 177.584 0.037 0.000 1.193 105 A CA 2.093 54.167 52.037 0.062 0.000 0.629 105 A CB -0.981 18.074 19.000 0.091 0.000 0.826 105 A HN 0.479 nan 8.150 nan 0.000 0.447 106 A N -0.783 122.060 122.820 0.039 0.000 1.883 106 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 106 A C 2.181 179.767 177.584 0.003 0.000 1.186 106 A CA 1.797 53.844 52.037 0.017 0.000 0.624 106 A CB -0.739 18.274 19.000 0.022 0.000 0.822 106 A HN 0.649 nan 8.150 nan 0.000 0.444 107 L N -0.404 120.825 121.223 0.009 0.000 2.081 107 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 107 L C 2.779 179.647 176.870 -0.004 0.000 1.080 107 L CA 2.069 56.911 54.840 0.003 0.000 0.754 107 L CB -0.486 41.578 42.059 0.008 0.000 0.893 107 L HN 0.392 nan 8.230 nan 0.000 0.433 108 A N -0.940 121.881 122.820 0.003 0.000 1.877 108 A HA -0.239 4.081 4.320 -0.001 0.000 0.216 108 A C 2.173 179.719 177.584 -0.062 0.000 1.186 108 A CA 1.806 53.837 52.037 -0.011 0.000 0.620 108 A CB -0.649 18.358 19.000 0.012 0.000 0.822 108 A HN 0.554 nan 8.150 nan 0.000 0.443 109 E N -0.469 119.692 120.200 -0.064 0.000 2.118 109 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 109 E C 1.888 178.437 176.600 -0.085 0.000 0.992 109 E CA 1.288 57.628 56.400 -0.100 0.000 0.804 109 E CB -0.159 29.503 29.700 -0.063 0.000 0.741 109 E HN 0.719 nan 8.360 nan 0.000 0.458 110 E N 0.297 120.467 120.200 -0.050 0.000 2.331 110 E HA -0.190 4.159 4.350 -0.001 0.000 0.199 110 E C 0.758 177.333 176.600 -0.041 0.000 1.008 110 E CA 1.042 57.419 56.400 -0.037 0.000 0.843 110 E CB 0.151 29.839 29.700 -0.020 0.000 0.761 110 E HN 0.313 nan 8.360 nan 0.000 0.507 111 E N -0.716 119.451 120.200 -0.056 0.000 2.676 111 E HA 0.105 4.454 4.350 -0.001 0.000 0.222 111 E C -0.333 176.222 176.600 -0.074 0.000 0.968 111 E CA -0.162 56.210 56.400 -0.046 0.000 1.090 111 E CB 0.837 30.521 29.700 -0.026 0.000 1.066 111 E HN -0.068 nan 8.360 nan 0.000 0.496 112 K N 1.578 121.886 120.400 -0.153 0.000 3.129 112 K HA -0.163 4.157 4.320 -0.001 0.000 0.273 112 K C -0.531 175.915 176.600 -0.255 0.000 1.123 112 K CA 0.704 56.819 56.287 -0.286 0.000 0.800 112 K CB -1.621 30.810 32.500 -0.115 0.000 1.238 112 K HN 0.251 nan 8.250 nan 0.000 0.492 113 D N 0.317 120.616 120.400 -0.168 0.000 2.517 113 D HA 0.126 4.765 4.640 -0.001 0.000 0.220 113 D C 1.104 177.381 176.300 -0.039 0.000 1.158 113 D CA -0.258 53.719 54.000 -0.039 0.000 0.992 113 D CB -0.175 40.635 40.800 0.018 0.000 1.058 113 D HN 0.152 nan 8.370 nan 0.000 0.516 114 Y N 1.107 121.445 120.300 0.062 0.000 2.165 114 Y HA -0.225 4.324 4.550 -0.001 0.000 0.286 114 Y C 2.671 178.625 175.900 0.090 0.000 1.155 114 Y CA 1.118 59.257 58.100 0.065 0.000 1.164 114 Y CB -0.203 38.289 38.460 0.053 0.000 0.978 114 Y HN 0.288 nan 8.280 nan 0.000 0.513 115 S N -0.835 115.027 115.700 0.269 0.000 2.368 115 S HA -0.187 4.282 4.470 -0.001 0.000 0.225 115 S C 2.066 176.816 174.600 0.251 0.000 1.030 115 S CA 1.832 60.187 58.200 0.258 0.000 0.999 115 S CB -0.591 62.766 63.200 0.261 0.000 0.844 115 S HN 0.476 nan 8.310 nan 0.000 0.459 116 T N 1.421 116.112 114.554 0.227 0.000 2.904 116 T HA -0.023 4.326 4.350 -0.001 0.000 0.267 116 T C 1.917 176.680 174.700 0.105 0.000 1.059 116 T CA 1.158 63.329 62.100 0.118 0.000 1.137 116 T CB -0.157 68.813 68.868 0.169 0.000 0.879 116 T HN 0.193 nan 8.240 nan 0.000 0.467 117 R N 1.974 122.533 120.500 0.098 0.000 2.092 117 R HA 0.157 4.497 4.340 -0.001 0.000 0.231 117 R C 2.293 178.644 176.300 0.084 0.000 1.119 117 R CA 1.672 57.816 56.100 0.073 0.000 0.970 117 R CB -0.960 29.360 30.300 0.033 0.000 0.864 117 R HN 0.300 nan 8.270 nan 0.000 0.440 118 A N -0.190 122.701 122.820 0.118 0.000 1.930 118 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 118 A C 2.103 179.738 177.584 0.086 0.000 1.175 118 A CA 1.324 53.428 52.037 0.111 0.000 0.627 118 A CB -0.856 18.228 19.000 0.140 0.000 0.815 118 A HN 0.519 nan 8.150 nan 0.000 0.443 119 F N 0.634 120.516 119.950 -0.112 0.000 2.134 119 F HA -0.092 4.435 4.527 -0.001 0.000 0.299 119 F C 1.655 177.398 175.800 -0.095 0.000 1.097 119 F CA 1.612 59.466 58.000 -0.243 0.000 1.264 119 F CB -0.312 38.195 39.000 -0.822 0.000 1.001 119 F HN 0.114 nan 8.300 nan 0.000 0.479 120 L N 0.278 121.369 121.223 -0.219 0.000 2.456 120 L HA -0.131 4.208 4.340 -0.001 0.000 0.224 120 L C 2.215 179.054 176.870 -0.053 0.000 1.148 120 L CA 1.006 55.730 54.840 -0.194 0.000 0.825 120 L CB -0.698 41.358 42.059 -0.004 0.000 0.937 120 L HN 0.188 nan 8.230 nan 0.000 0.450 121 E N -0.005 120.172 120.200 -0.039 0.000 2.110 121 E HA -0.284 4.066 4.350 -0.001 0.000 0.193 121 E C 1.934 178.516 176.600 -0.029 0.000 0.988 121 E CA 1.482 57.877 56.400 -0.007 0.000 0.804 121 E CB -0.242 29.465 29.700 0.012 0.000 0.745 121 E HN 0.474 nan 8.360 nan 0.000 0.458 122 W N -0.699 120.444 121.300 -0.261 0.000 2.388 122 W HA -0.112 4.547 4.660 -0.000 0.000 0.294 122 W C 1.400 177.678 176.519 -0.401 0.000 1.212 122 W CA 1.310 58.448 57.345 -0.344 0.000 1.271 122 W CB -0.267 28.911 29.460 -0.470 0.000 1.126 122 W HN 0.068 nan 8.180 nan 0.000 0.535 123 F N -0.060 119.847 119.950 -0.073 0.000 2.325 123 F HA -0.066 4.461 4.527 -0.001 0.000 0.299 123 F C 2.088 177.766 175.800 -0.202 0.000 1.090 123 F CA 1.140 59.052 58.000 -0.147 0.000 1.392 123 F CB -0.642 38.286 39.000 -0.119 0.000 1.053 123 F HN -0.207 nan 8.300 nan 0.000 0.521 124 I N 0.117 120.696 120.570 0.015 0.000 2.226 124 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 124 I C 2.050 178.121 176.117 -0.077 0.000 1.100 124 I CA 1.111 62.426 61.300 0.026 0.000 1.374 124 I CB -0.438 37.612 38.000 0.084 0.000 1.057 124 I HN 0.106 nan 8.210 nan 0.000 0.413 125 N N 0.396 118.975 118.700 -0.201 0.000 2.166 125 N HA -0.232 4.507 4.740 -0.001 0.000 0.186 125 N C 1.845 177.146 175.510 -0.349 0.000 1.019 125 N CA 1.289 54.177 53.050 -0.270 0.000 0.856 125 N CB -0.307 37.977 38.487 -0.339 0.000 0.993 125 N HN 0.368 nan 8.380 nan 0.000 0.426 126 E N 1.253 121.118 120.200 -0.559 0.000 2.106 126 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 126 E C 1.682 178.136 176.600 -0.244 0.000 0.984 126 E CA 1.108 57.153 56.400 -0.592 0.000 0.806 126 E CB -0.075 29.001 29.700 -1.039 0.000 0.750 126 E HN 0.162 nan 8.360 nan 0.000 0.458 127 Q N -0.070 119.640 119.800 -0.150 0.000 2.224 127 Q HA -0.048 4.292 4.340 -0.001 0.000 0.203 127 Q C 2.289 178.289 176.000 0.001 0.000 0.970 127 Q CA 1.046 56.829 55.803 -0.034 0.000 0.865 127 Q CB -0.199 28.517 28.738 -0.037 0.000 0.922 127 Q HN 0.284 nan 8.270 nan 0.000 0.445 128 V N 1.584 121.486 119.914 -0.019 0.000 2.287 128 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 128 V C 2.452 178.557 176.094 0.018 0.000 1.053 128 V CA 1.991 64.297 62.300 0.011 0.000 1.027 128 V CB -0.461 31.354 31.823 -0.014 0.000 0.646 128 V HN 0.383 nan 8.190 nan 0.000 0.447 129 E N 0.070 120.255 120.200 -0.024 0.000 2.047 129 E HA -0.217 4.132 4.350 -0.001 0.000 0.191 129 E C 2.229 178.867 176.600 0.064 0.000 0.987 129 E CA 1.262 57.660 56.400 -0.002 0.000 0.799 129 E CB -0.107 29.558 29.700 -0.059 0.000 0.752 129 E HN 0.594 nan 8.360 nan 0.000 0.449 130 E N 0.879 121.126 120.200 0.078 0.000 2.049 130 E HA -0.223 4.127 4.350 -0.001 0.000 0.198 130 E C 2.084 178.810 176.600 0.209 0.000 1.007 130 E CA 1.360 57.854 56.400 0.156 0.000 0.809 130 E CB -0.264 29.544 29.700 0.181 0.000 0.749 130 E HN 0.470 nan 8.360 nan 0.000 0.450 131 E N 0.549 120.864 120.200 0.192 0.000 2.047 131 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 131 E C 2.120 178.902 176.600 0.304 0.000 0.987 131 E CA 0.885 57.454 56.400 0.282 0.000 0.799 131 E CB -0.159 29.663 29.700 0.204 0.000 0.752 131 E HN 0.215 nan 8.360 nan 0.000 0.449 132 A N 1.571 124.506 122.820 0.191 0.000 1.917 132 A HA -0.257 4.063 4.320 -0.001 0.000 0.219 132 A C 2.356 180.013 177.584 0.122 0.000 1.182 132 A CA 2.270 54.387 52.037 0.133 0.000 0.633 132 A CB -0.733 18.314 19.000 0.079 0.000 0.819 132 A HN 0.354 nan 8.150 nan 0.000 0.448 133 S N -0.796 114.999 115.700 0.158 0.000 2.387 133 S HA -0.075 4.395 4.470 -0.001 0.000 0.226 133 S C 1.765 176.489 174.600 0.207 0.000 1.026 133 S CA 1.296 59.605 58.200 0.182 0.000 0.972 133 S CB -0.758 62.587 63.200 0.241 0.000 0.814 133 S HN 0.242 nan 8.310 nan 0.000 0.477 134 V N 2.211 122.294 119.914 0.281 0.000 2.307 134 V HA -0.085 4.034 4.120 -0.001 0.000 0.245 134 V C 2.765 178.935 176.094 0.128 0.000 1.045 134 V CA 2.130 64.618 62.300 0.314 0.000 1.024 134 V CB -0.841 31.246 31.823 0.441 0.000 0.651 134 V HN 0.477 nan 8.190 nan 0.000 0.449 135 K N 1.120 121.538 120.400 0.031 0.000 2.074 135 K HA -0.267 4.052 4.320 -0.001 0.000 0.209 135 K C 2.157 178.657 176.600 -0.167 0.000 1.048 135 K CA 2.151 58.285 56.287 -0.255 0.000 0.926 135 K CB -0.435 31.925 32.500 -0.233 0.000 0.713 135 K HN 0.466 nan 8.250 nan 0.000 0.444 136 K N 0.189 120.533 120.400 -0.093 0.000 2.063 136 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 136 K C 1.944 178.426 176.600 -0.197 0.000 1.048 136 K CA 1.947 58.162 56.287 -0.119 0.000 0.928 136 K CB -0.200 32.254 32.500 -0.077 0.000 0.713 136 K HN 0.230 nan 8.250 nan 0.000 0.442 137 I N 1.232 121.635 120.570 -0.277 0.000 2.353 137 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 137 I C 2.392 178.217 176.117 -0.487 0.000 1.119 137 I CA 0.497 61.496 61.300 -0.501 0.000 1.417 137 I CB -0.133 37.329 38.000 -0.896 0.000 1.078 137 I HN 0.247 nan 8.210 nan 0.000 0.421 138 L N 0.657 121.679 121.223 -0.335 0.000 2.042 138 L HA -0.272 4.068 4.340 -0.001 0.000 0.210 138 L C 2.055 178.836 176.870 -0.148 0.000 1.076 138 L CA 1.884 56.609 54.840 -0.192 0.000 0.749 138 L CB -0.406 41.577 42.059 -0.127 0.000 0.893 138 L HN 0.208 nan 8.230 nan 0.000 0.432 139 D N 0.237 120.545 120.400 -0.154 0.000 2.097 139 D HA -0.202 4.438 4.640 -0.001 0.000 0.195 139 D C 2.178 178.450 176.300 -0.046 0.000 0.989 139 D CA 1.454 55.398 54.000 -0.093 0.000 0.827 139 D CB -0.077 40.659 40.800 -0.107 0.000 0.966 139 D HN 0.379 nan 8.370 nan 0.000 0.456 140 K N -0.012 120.329 120.400 -0.097 0.000 2.280 140 K HA -0.006 4.313 4.320 -0.001 0.000 0.202 140 K C 2.058 178.688 176.600 0.049 0.000 1.047 140 K CA 0.339 56.611 56.287 -0.025 0.000 0.942 140 K CB 0.068 32.500 32.500 -0.113 0.000 0.739 140 K HN 0.162 nan 8.250 nan 0.000 0.457 141 L N 0.239 121.441 121.223 -0.034 0.000 2.341 141 L HA -0.070 4.269 4.340 -0.001 0.000 0.214 141 L C 2.068 178.958 176.870 0.034 0.000 1.115 141 L CA 0.751 55.589 54.840 -0.002 0.000 0.820 141 L CB -0.043 41.988 42.059 -0.047 0.000 0.944 141 L HN 0.064 nan 8.230 nan 0.000 0.452 142 K N -0.045 120.380 120.400 0.042 0.000 1.984 142 K HA -0.179 4.141 4.320 -0.001 0.000 0.209 142 K C 1.955 178.602 176.600 0.078 0.000 1.046 142 K CA 1.452 57.770 56.287 0.053 0.000 0.934 142 K CB -0.274 32.255 32.500 0.048 0.000 0.717 142 K HN 0.045 nan 8.250 nan 0.000 0.438 143 F N 1.202 121.132 119.950 -0.034 0.000 2.323 143 F HA -0.221 4.305 4.527 -0.001 0.000 0.301 143 F C 1.219 177.008 175.800 -0.019 0.000 1.060 143 F CA 1.250 59.233 58.000 -0.028 0.000 1.398 143 F CB 0.020 38.997 39.000 -0.038 0.000 1.075 143 F HN -0.046 nan 8.300 nan 0.000 0.540 144 A N -0.315 122.471 122.820 -0.055 0.000 2.610 144 A HA 0.210 4.530 4.320 -0.001 0.000 0.286 144 A C 1.641 179.177 177.584 -0.080 0.000 1.306 144 A CA -0.353 51.615 52.037 -0.116 0.000 0.942 144 A CB -0.463 18.548 19.000 0.017 0.000 1.112 144 A HN 0.346 nan 8.150 nan 0.000 0.527 145 K N 1.003 121.355 120.400 -0.080 0.000 2.057 145 K HA -0.249 4.070 4.320 -0.001 0.000 0.230 145 K C -0.292 176.293 176.600 -0.026 0.000 0.885 145 K CA 2.266 58.529 56.287 -0.039 0.000 1.000 145 K CB -0.338 32.134 32.500 -0.048 0.000 0.664 145 K HN 0.727 nan 8.250 nan 0.000 0.621 146 D N -0.526 119.850 120.400 -0.039 0.000 2.483 146 D HA 0.215 4.855 4.640 -0.001 0.000 0.281 146 D C -1.087 175.189 176.300 -0.040 0.000 1.174 146 D CA -0.326 53.658 54.000 -0.026 0.000 0.938 146 D CB 1.554 42.342 40.800 -0.021 0.000 1.002 146 D HN 0.049 nan 8.370 nan 0.000 0.501 147 S N 1.615 117.294 115.700 -0.034 0.000 2.413 147 S HA 0.338 4.808 4.470 -0.001 0.000 0.170 147 S C -2.113 172.483 174.600 -0.007 0.000 1.294 147 S CA -1.002 57.174 58.200 -0.040 0.000 1.201 147 S CB 0.943 64.095 63.200 -0.081 0.000 1.328 147 S HN -0.067 nan 8.310 nan 0.000 0.418 148 P HA -0.213 nan 4.420 nan 0.000 0.216 148 P C 1.860 179.189 177.300 0.048 0.000 1.150 148 P CA 1.156 64.272 63.100 0.026 0.000 0.843 148 P CB 0.091 31.791 31.700 0.000 0.000 0.787 149 Q N -0.227 119.568 119.800 -0.008 0.000 2.077 149 Q HA -0.182 4.157 4.340 -0.001 0.000 0.206 149 Q C 2.168 178.231 176.000 0.105 0.000 0.989 149 Q CA 1.671 57.464 55.803 -0.017 0.000 0.853 149 Q CB -1.507 27.194 28.738 -0.061 0.000 0.907 149 Q HN 0.315 nan 8.270 nan 0.000 0.418 150 I N 0.808 121.426 120.570 0.080 0.000 2.252 150 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 150 I C 2.432 178.640 176.117 0.151 0.000 1.102 150 I CA 0.574 61.942 61.300 0.114 0.000 1.385 150 I CB -0.260 37.787 38.000 0.077 0.000 1.064 150 I HN 0.101 nan 8.210 nan 0.000 0.414 151 L N 0.388 121.697 121.223 0.143 0.000 2.187 151 L HA -0.247 4.092 4.340 -0.001 0.000 0.213 151 L C 2.184 179.201 176.870 0.246 0.000 1.100 151 L CA 1.806 56.750 54.840 0.174 0.000 0.765 151 L CB -0.620 41.507 42.059 0.112 0.000 0.904 151 L HN 0.276 nan 8.230 nan 0.000 0.437 152 F N -0.978 119.011 119.950 0.065 0.000 2.270 152 F HA -0.074 4.453 4.527 -0.001 0.000 0.295 152 F C 2.103 177.932 175.800 0.048 0.000 1.087 152 F CA 1.133 59.169 58.000 0.061 0.000 1.365 152 F CB -0.074 38.946 39.000 0.033 0.000 1.056 152 F HN -0.003 nan 8.300 nan 0.000 0.506 153 M N 0.139 119.909 119.600 0.284 0.000 2.296 153 M HA -0.140 4.339 4.480 -0.001 0.000 0.265 153 M C 2.106 178.393 176.300 -0.021 0.000 1.064 153 M CA 1.248 56.620 55.300 0.121 0.000 1.109 153 M CB -0.347 32.350 32.600 0.162 0.000 1.396 153 M HN 0.308 nan 8.290 nan 0.000 0.430 154 L N -0.018 121.200 121.223 -0.008 0.000 2.072 154 L HA -0.227 4.112 4.340 -0.001 0.000 0.205 154 L C 2.025 178.710 176.870 -0.308 0.000 1.079 154 L CA 1.480 56.237 54.840 -0.139 0.000 0.752 154 L CB -0.449 41.579 42.059 -0.052 0.000 0.906 154 L HN 0.299 nan 8.230 nan 0.000 0.436 155 D N 0.210 120.532 120.400 -0.131 0.000 2.127 155 D HA -0.310 4.330 4.640 -0.001 0.000 0.190 155 D C 2.194 178.342 176.300 -0.253 0.000 1.000 155 D CA 1.772 55.675 54.000 -0.163 0.000 0.839 155 D CB 0.027 40.834 40.800 0.012 0.000 0.955 155 D HN -0.002 nan 8.370 nan 0.000 0.446 156 K N -0.172 120.075 120.400 -0.254 0.000 2.113 156 K HA -0.236 4.084 4.320 -0.001 0.000 0.208 156 K C 2.199 178.702 176.600 -0.162 0.000 1.047 156 K CA 1.582 57.741 56.287 -0.214 0.000 0.928 156 K CB -0.073 32.289 32.500 -0.229 0.000 0.716 156 K HN 0.334 nan 8.250 nan 0.000 0.446 157 E N 0.307 120.399 120.200 -0.179 0.000 2.031 157 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 157 E C 2.010 178.514 176.600 -0.161 0.000 0.994 157 E CA 1.126 57.432 56.400 -0.158 0.000 0.800 157 E CB -0.031 29.561 29.700 -0.179 0.000 0.752 157 E HN 0.275 nan 8.360 nan 0.000 0.447 158 L N 1.042 122.100 121.223 -0.276 0.000 2.275 158 L HA -0.125 4.214 4.340 -0.001 0.000 0.215 158 L C 2.544 179.395 176.870 -0.031 0.000 1.119 158 L CA 0.928 55.643 54.840 -0.208 0.000 0.790 158 L CB -0.458 41.247 42.059 -0.590 0.000 0.919 158 L HN 0.181 nan 8.230 nan 0.000 0.443 159 S N 0.038 115.686 115.700 -0.086 0.000 2.507 159 S HA -0.063 4.407 4.470 -0.001 0.000 0.235 159 S C 2.060 176.651 174.600 -0.015 0.000 0.988 159 S CA 0.616 58.795 58.200 -0.034 0.000 0.944 159 S CB -0.127 63.039 63.200 -0.057 0.000 0.762 159 S HN 0.341 nan 8.310 nan 0.000 0.526 160 A N 1.581 124.391 122.820 -0.017 0.000 2.019 160 A HA 0.062 4.382 4.320 -0.001 0.000 0.219 160 A C 1.575 179.158 177.584 -0.001 0.000 1.164 160 A CA 0.642 52.673 52.037 -0.010 0.000 0.644 160 A CB -0.440 18.552 19.000 -0.013 0.000 0.805 160 A HN 0.582 nan 8.150 nan 0.000 0.449 161 R N 0.317 120.831 120.500 0.022 0.000 2.196 161 R HA 0.510 4.850 4.340 -0.001 0.000 0.340 161 R C -0.813 175.459 176.300 -0.046 0.000 1.043 161 R CA 0.176 56.257 56.100 -0.033 0.000 0.883 161 R CB 0.408 30.654 30.300 -0.090 0.000 1.078 161 R HN 0.266 nan 8.270 nan 0.000 0.462 162 A N 6.529 129.317 122.820 -0.053 0.000 2.318 162 A HA 0.548 4.868 4.320 -0.001 0.000 0.324 162 A C -2.345 175.205 177.584 -0.056 0.000 1.170 162 A CA -1.857 50.157 52.037 -0.037 0.000 0.810 162 A CB 0.963 19.951 19.000 -0.021 0.000 1.198 162 A HN 0.610 nan 8.150 nan 0.000 0.484 163 P HA 0.160 nan 4.420 nan 0.000 0.269 163 P C -0.277 176.999 177.300 -0.041 0.000 1.209 163 P CA 0.110 63.179 63.100 -0.052 0.000 0.776 163 P CB 0.870 32.553 31.700 -0.029 0.000 0.876 164 K N 0.989 121.361 120.400 -0.047 0.000 2.374 164 K HA 0.072 4.392 4.320 -0.001 0.000 0.196 164 K C 1.519 178.100 176.600 -0.032 0.000 1.023 164 K CA -0.000 56.264 56.287 -0.037 0.000 1.103 164 K CB -0.113 32.363 32.500 -0.040 0.000 0.848 164 K HN 0.197 nan 8.250 nan 0.000 0.528 165 L N 1.150 122.351 121.223 -0.036 0.000 2.102 165 L HA 0.070 4.410 4.340 -0.001 0.000 0.202 165 L C -1.078 175.779 176.870 -0.022 0.000 1.076 165 L CA 1.111 55.931 54.840 -0.035 0.000 0.761 165 L CB -0.995 41.034 42.059 -0.050 0.000 0.921 165 L HN -0.019 nan 8.230 nan 0.000 0.444 166 P HA -0.184 nan 4.420 nan 0.000 0.222 166 P C 0.822 178.120 177.300 -0.003 0.000 1.157 166 P CA 1.534 64.633 63.100 -0.002 0.000 0.905 166 P CB -0.534 31.170 31.700 0.008 0.000 0.792 167 G N 0.000 108.796 108.800 -0.007 0.000 5.446 167 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 167 G HA3 0.000 3.960 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