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_E 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 L N 2.713 123.912 121.223 -0.040 0.000 2.313 2 L HA 0.621 4.960 4.340 -0.002 0.000 0.283 2 L C 0.437 177.294 176.870 -0.022 0.000 1.013 2 L CA -0.795 54.028 54.840 -0.028 0.000 0.816 2 L CB 1.950 43.974 42.059 -0.058 0.000 1.236 2 L HN 0.281 nan 8.230 nan 0.000 0.419 3 S N 0.716 116.412 115.700 -0.006 0.000 2.585 3 S HA 0.078 4.547 4.470 -0.002 0.000 0.273 3 S C 0.901 175.493 174.600 -0.014 0.000 1.339 3 S CA -0.526 57.669 58.200 -0.008 0.000 1.028 3 S CB 1.701 64.901 63.200 -0.000 0.000 0.906 3 S HN 0.645 nan 8.310 nan 0.000 0.528 4 E N 1.482 121.672 120.200 -0.017 0.000 2.086 4 E HA -0.216 4.133 4.350 -0.002 0.000 0.200 4 E C 2.118 178.708 176.600 -0.017 0.000 1.012 4 E CA 1.833 58.220 56.400 -0.020 0.000 0.812 4 E CB -0.279 29.410 29.700 -0.018 0.000 0.743 4 E HN 0.793 nan 8.360 nan 0.000 0.453 5 R N -0.858 119.636 120.500 -0.011 0.000 2.083 5 R HA -0.152 4.187 4.340 -0.002 0.000 0.237 5 R C 2.204 178.502 176.300 -0.004 0.000 1.137 5 R CA 1.754 57.849 56.100 -0.008 0.000 0.951 5 R CB -0.228 30.069 30.300 -0.005 0.000 0.851 5 R HN 0.193 nan 8.270 nan 0.000 0.434 6 M N 0.656 120.258 119.600 0.003 0.000 2.080 6 M HA -0.155 4.324 4.480 -0.002 0.000 0.260 6 M C 2.108 178.418 176.300 0.017 0.000 1.068 6 M CA 1.377 56.688 55.300 0.019 0.000 1.109 6 M CB -0.920 31.699 32.600 0.031 0.000 1.342 6 M HN 0.264 nan 8.290 nan 0.000 0.405 7 L N 0.552 121.771 121.223 -0.007 0.000 2.012 7 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 7 L C 2.321 179.173 176.870 -0.029 0.000 1.073 7 L CA 2.060 56.882 54.840 -0.030 0.000 0.748 7 L CB -0.937 41.087 42.059 -0.059 0.000 0.891 7 L HN 0.309 nan 8.230 nan 0.000 0.431 8 K N -0.797 119.587 120.400 -0.026 0.000 2.103 8 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 8 K C 1.889 178.473 176.600 -0.027 0.000 1.048 8 K CA 1.390 57.661 56.287 -0.028 0.000 0.930 8 K CB -0.182 32.304 32.500 -0.023 0.000 0.716 8 K HN 0.504 nan 8.250 nan 0.000 0.444 9 A N 0.992 123.802 122.820 -0.017 0.000 1.929 9 A HA -0.054 4.265 4.320 -0.002 0.000 0.216 9 A C 2.072 179.638 177.584 -0.030 0.000 1.176 9 A CA 0.871 52.894 52.037 -0.023 0.000 0.628 9 A CB -0.339 18.659 19.000 -0.004 0.000 0.816 9 A HN 0.265 nan 8.150 nan 0.000 0.444 10 L N -0.373 120.862 121.223 0.019 0.000 2.044 10 L HA -0.156 4.183 4.340 -0.002 0.000 0.205 10 L C 2.288 179.141 176.870 -0.029 0.000 1.075 10 L CA 1.085 55.969 54.840 0.075 0.000 0.747 10 L CB -0.621 41.547 42.059 0.182 0.000 0.903 10 L HN 0.359 nan 8.230 nan 0.000 0.435 11 N N 0.063 118.743 118.700 -0.032 0.000 2.205 11 N HA -0.194 4.545 4.740 -0.002 0.000 0.186 11 N C 1.375 176.840 175.510 -0.075 0.000 1.015 11 N CA 1.359 54.381 53.050 -0.047 0.000 0.862 11 N CB -0.241 38.220 38.487 -0.044 0.000 0.986 11 N HN 0.320 nan 8.380 nan 0.000 0.429 12 D N 0.461 120.810 120.400 -0.085 0.000 2.117 12 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 12 D C 1.976 178.184 176.300 -0.154 0.000 0.982 12 D CA 0.886 54.833 54.000 -0.089 0.000 0.828 12 D CB -0.115 40.642 40.800 -0.072 0.000 0.967 12 D HN 0.216 nan 8.370 nan 0.000 0.464 13 Q N 0.420 120.053 119.800 -0.279 0.000 2.172 13 Q HA 0.019 4.358 4.340 -0.002 0.000 0.200 13 Q C 2.123 177.773 176.000 -0.583 0.000 0.964 13 Q CA 0.591 56.096 55.803 -0.496 0.000 0.855 13 Q CB -0.426 27.861 28.738 -0.751 0.000 0.918 13 Q HN 0.298 nan 8.270 nan 0.000 0.444 14 L N 0.643 121.574 121.223 -0.488 0.000 2.043 14 L HA -0.255 4.084 4.340 -0.002 0.000 0.212 14 L C 2.276 179.112 176.870 -0.057 0.000 1.075 14 L CA 1.903 56.618 54.840 -0.208 0.000 0.752 14 L CB -0.454 41.606 42.059 0.002 0.000 0.891 14 L HN 0.466 nan 8.230 nan 0.000 0.432 15 N N 0.013 118.687 118.700 -0.043 0.000 2.142 15 N HA -0.211 4.528 4.740 -0.002 0.000 0.186 15 N C 1.949 177.517 175.510 0.096 0.000 1.023 15 N CA 1.131 54.202 53.050 0.035 0.000 0.852 15 N CB -0.010 38.492 38.487 0.024 0.000 0.998 15 N HN 0.370 nan 8.380 nan 0.000 0.424 16 R N 0.514 121.046 120.500 0.054 0.000 2.105 16 R HA -0.068 4.271 4.340 -0.002 0.000 0.239 16 R C 1.929 178.363 176.300 0.223 0.000 1.135 16 R CA 1.070 57.267 56.100 0.163 0.000 0.967 16 R CB -0.037 30.284 30.300 0.036 0.000 0.861 16 R HN 0.327 nan 8.270 nan 0.000 0.442 17 E N 0.823 121.090 120.200 0.112 0.000 2.047 17 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 17 E C 2.170 178.902 176.600 0.221 0.000 0.987 17 E CA 0.974 57.499 56.400 0.208 0.000 0.799 17 E CB -0.203 29.625 29.700 0.214 0.000 0.752 17 E HN 0.356 nan 8.360 nan 0.000 0.449 18 L N -0.045 121.282 121.223 0.172 0.000 2.046 18 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 18 L C 2.621 179.595 176.870 0.173 0.000 1.077 18 L CA 1.330 56.254 54.840 0.140 0.000 0.747 18 L CB -0.563 41.554 42.059 0.098 0.000 0.896 18 L HN 0.132 nan 8.230 nan 0.000 0.432 19 Y N 0.679 121.060 120.300 0.136 0.000 2.224 19 Y HA -0.269 4.279 4.550 -0.002 0.000 0.289 19 Y C 2.766 178.737 175.900 0.119 0.000 1.146 19 Y CA 1.696 59.897 58.100 0.168 0.000 1.182 19 Y CB -0.172 38.390 38.460 0.169 0.000 0.983 19 Y HN 0.089 nan 8.280 nan 0.000 0.524 20 S N 0.646 116.407 115.700 0.101 0.000 2.353 20 S HA -0.289 4.180 4.470 -0.002 0.000 0.222 20 S C 2.329 176.839 174.600 -0.151 0.000 1.035 20 S CA 1.286 59.427 58.200 -0.099 0.000 1.025 20 S CB -1.088 62.326 63.200 0.357 0.000 0.902 20 S HN 0.667 nan 8.310 nan 0.000 0.440 21 A N 0.967 123.846 122.820 0.099 0.000 1.884 21 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 21 A C 2.042 179.709 177.584 0.139 0.000 1.197 21 A CA 2.054 54.178 52.037 0.145 0.000 0.637 21 A CB -1.130 17.930 19.000 0.100 0.000 0.827 21 A HN 0.531 nan 8.150 nan 0.000 0.450 22 Y N -0.372 119.858 120.300 -0.117 0.000 2.200 22 Y HA -0.115 4.434 4.550 -0.001 0.000 0.290 22 Y C 2.162 177.934 175.900 -0.213 0.000 1.137 22 Y CA 1.222 59.266 58.100 -0.094 0.000 1.163 22 Y CB -0.624 37.761 38.460 -0.125 0.000 0.988 22 Y HN 0.282 nan 8.280 nan 0.000 0.518 23 L N -0.611 120.276 121.223 -0.560 0.000 2.042 23 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 23 L C 1.923 178.581 176.870 -0.354 0.000 1.076 23 L CA 1.991 56.435 54.840 -0.660 0.000 0.749 23 L CB -1.357 40.069 42.059 -1.056 0.000 0.893 23 L HN 0.191 nan 8.230 nan 0.000 0.432 24 Y N -1.898 118.366 120.300 -0.059 0.000 2.314 24 Y HA -0.170 4.379 4.550 -0.002 0.000 0.293 24 Y C 2.352 178.365 175.900 0.189 0.000 1.129 24 Y CA 0.974 59.105 58.100 0.051 0.000 1.201 24 Y CB -1.031 37.470 38.460 0.069 0.000 0.999 24 Y HN 0.176 nan 8.280 nan 0.000 0.541 25 F N 0.608 120.630 119.950 0.120 0.000 2.126 25 F HA -0.193 4.333 4.527 -0.001 0.000 0.299 25 F C 2.321 178.155 175.800 0.058 0.000 1.096 25 F CA 0.836 58.898 58.000 0.103 0.000 1.255 25 F CB -0.885 38.186 39.000 0.117 0.000 0.997 25 F HN 0.013 nan 8.300 nan 0.000 0.479 26 A N -0.042 122.786 122.820 0.014 0.000 1.902 26 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 26 A C 2.337 180.013 177.584 0.153 0.000 1.181 26 A CA 1.803 53.812 52.037 -0.045 0.000 0.623 26 A CB -0.723 18.247 19.000 -0.051 0.000 0.818 26 A HN 0.430 nan 8.150 nan 0.000 0.443 27 M N -0.570 119.132 119.600 0.169 0.000 2.159 27 M HA -0.136 4.343 4.480 -0.002 0.000 0.263 27 M C 2.553 179.063 176.300 0.351 0.000 1.063 27 M CA 1.297 56.676 55.300 0.133 0.000 1.110 27 M CB -0.472 32.116 32.600 -0.020 0.000 1.374 27 M HN 0.491 nan 8.290 nan 0.000 0.411 28 A N 0.725 123.764 122.820 0.365 0.000 1.865 28 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 28 A C 2.396 180.131 177.584 0.252 0.000 1.191 28 A CA 2.222 54.488 52.037 0.382 0.000 0.623 28 A CB -1.099 18.116 19.000 0.359 0.000 0.826 28 A HN 0.507 nan 8.150 nan 0.000 0.444 29 A N -1.439 121.432 122.820 0.085 0.000 1.908 29 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 29 A C 2.156 179.793 177.584 0.089 0.000 1.181 29 A CA 1.886 53.924 52.037 0.002 0.000 0.627 29 A CB -0.884 18.027 19.000 -0.149 0.000 0.818 29 A HN 0.865 nan 8.150 nan 0.000 0.445 30 Y N -0.443 119.869 120.300 0.020 0.000 2.114 30 Y HA -0.223 4.326 4.550 -0.002 0.000 0.284 30 Y C 1.915 177.790 175.900 -0.041 0.000 1.143 30 Y CA 1.889 59.976 58.100 -0.022 0.000 1.135 30 Y CB -0.714 37.754 38.460 0.013 0.000 0.980 30 Y HN 0.243 nan 8.280 nan 0.000 0.499 31 F N 0.827 120.685 119.950 -0.153 0.000 2.171 31 F HA -0.126 4.400 4.527 -0.002 0.000 0.300 31 F C 2.508 178.234 175.800 -0.124 0.000 1.090 31 F CA 1.856 59.719 58.000 -0.228 0.000 1.293 31 F CB -0.941 38.077 39.000 0.030 0.000 1.013 31 F HN 0.126 nan 8.300 nan 0.000 0.486 32 E N 0.411 120.700 120.200 0.148 0.000 2.085 32 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 32 E C 1.748 178.363 176.600 0.026 0.000 0.994 32 E CA 1.668 58.122 56.400 0.091 0.000 0.801 32 E CB -0.325 29.424 29.700 0.082 0.000 0.743 32 E HN 0.373 nan 8.360 nan 0.000 0.453 33 D N -0.891 119.497 120.400 -0.021 0.000 2.219 33 D HA -0.084 4.554 4.640 -0.002 0.000 0.205 33 D C 1.597 177.857 176.300 -0.066 0.000 0.970 33 D CA 0.711 54.687 54.000 -0.039 0.000 0.851 33 D CB 0.024 40.799 40.800 -0.041 0.000 0.943 33 D HN 0.241 nan 8.370 nan 0.000 0.488 34 L N -0.961 120.188 121.223 -0.125 0.000 2.478 34 L HA 0.186 4.525 4.340 -0.002 0.000 0.223 34 L C 1.715 178.568 176.870 -0.027 0.000 1.140 34 L CA 0.649 55.423 54.840 -0.110 0.000 0.842 34 L CB -0.165 41.777 42.059 -0.195 0.000 0.953 34 L HN 0.374 nan 8.230 nan 0.000 0.452 35 G N 0.406 109.207 108.800 0.003 0.000 2.157 35 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.248 35 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.248 35 G C 0.274 175.202 174.900 0.046 0.000 0.979 35 G CA -0.233 44.885 45.100 0.030 0.000 0.650 35 G HN 0.254 nan 8.290 nan 0.000 0.529 36 L N 1.128 122.387 121.223 0.059 0.000 2.399 36 L HA 0.309 4.648 4.340 -0.002 0.000 0.257 36 L C 1.627 178.567 176.870 0.117 0.000 1.236 36 L CA -0.317 54.574 54.840 0.086 0.000 1.144 36 L CB 0.215 42.317 42.059 0.071 0.000 1.379 36 L HN 0.247 nan 8.230 nan 0.000 0.414 37 E N 1.776 122.018 120.200 0.071 0.000 2.204 37 E HA -0.156 4.193 4.350 -0.002 0.000 0.195 37 E C 2.003 178.641 176.600 0.063 0.000 0.990 37 E CA 1.049 57.491 56.400 0.069 0.000 0.821 37 E CB 0.198 29.921 29.700 0.038 0.000 0.750 37 E HN 0.876 nan 8.360 nan 0.000 0.477 38 G N 0.528 109.347 108.800 0.032 0.000 2.394 38 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.214 38 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.214 38 G C 1.201 176.073 174.900 -0.047 0.000 1.176 38 G CA 0.212 45.291 45.100 -0.034 0.000 0.786 38 G HN 0.131 nan 8.290 nan 0.000 0.533 39 F N 1.879 121.704 119.950 -0.209 0.000 2.134 39 F HA 0.018 4.544 4.527 -0.002 0.000 0.299 39 F C 3.064 178.786 175.800 -0.131 0.000 1.097 39 F CA 1.075 58.833 58.000 -0.404 0.000 1.264 39 F CB -0.336 37.984 39.000 -1.134 0.000 1.001 39 F HN 0.237 nan 8.300 nan 0.000 0.479 40 A N 0.088 123.028 122.820 0.200 0.000 1.902 40 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 40 A C 2.058 179.783 177.584 0.236 0.000 1.181 40 A CA 2.050 54.255 52.037 0.279 0.000 0.623 40 A CB -0.758 18.389 19.000 0.245 0.000 0.818 40 A HN 0.344 nan 8.150 nan 0.000 0.443 41 N N -1.604 117.197 118.700 0.169 0.000 2.216 41 N HA -0.144 4.595 4.740 -0.002 0.000 0.183 41 N C 1.317 176.912 175.510 0.142 0.000 1.017 41 N CA 1.143 54.272 53.050 0.132 0.000 0.861 41 N CB -0.548 37.985 38.487 0.077 0.000 0.986 41 N HN 0.737 nan 8.380 nan 0.000 0.428 42 W N 1.354 122.626 121.300 -0.045 0.000 2.318 42 W HA -0.149 4.510 4.660 -0.001 0.000 0.313 42 W C 2.042 178.548 176.519 -0.022 0.000 1.221 42 W CA 1.438 58.743 57.345 -0.067 0.000 1.266 42 W CB -0.040 29.336 29.460 -0.139 0.000 1.150 42 W HN -0.013 nan 8.180 nan 0.000 0.496 43 M N 0.208 120.069 119.600 0.435 0.000 2.175 43 M HA -0.159 4.319 4.480 -0.002 0.000 0.264 43 M C 1.783 178.202 176.300 0.199 0.000 1.063 43 M CA 1.679 57.192 55.300 0.355 0.000 1.119 43 M CB -1.223 31.653 32.600 0.459 0.000 1.377 43 M HN 0.062 nan 8.290 nan 0.000 0.415 44 K N 0.244 120.760 120.400 0.193 0.000 2.097 44 K HA -0.073 4.246 4.320 -0.002 0.000 0.206 44 K C 2.073 178.670 176.600 -0.004 0.000 1.049 44 K CA 1.484 57.854 56.287 0.138 0.000 0.933 44 K CB -0.263 32.328 32.500 0.152 0.000 0.717 44 K HN 0.280 nan 8.250 nan 0.000 0.442 45 A N 1.059 123.825 122.820 -0.090 0.000 1.969 45 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 45 A C 2.145 179.562 177.584 -0.278 0.000 1.169 45 A CA 1.297 53.211 52.037 -0.204 0.000 0.635 45 A CB -0.335 18.485 19.000 -0.301 0.000 0.810 45 A HN 0.168 nan 8.150 nan 0.000 0.445 46 Q N -0.050 119.538 119.800 -0.352 0.000 2.119 46 Q HA 0.015 4.354 4.340 -0.002 0.000 0.201 46 Q C 2.044 177.965 176.000 -0.132 0.000 0.972 46 Q CA 1.850 57.409 55.803 -0.406 0.000 0.847 46 Q CB -0.623 27.736 28.738 -0.631 0.000 0.903 46 Q HN 0.561 nan 8.270 nan 0.000 0.433 47 A N 0.324 123.154 122.820 0.017 0.000 1.902 47 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 47 A C 1.886 179.468 177.584 -0.005 0.000 1.181 47 A CA 1.682 53.780 52.037 0.103 0.000 0.623 47 A CB -0.495 18.566 19.000 0.102 0.000 0.818 47 A HN 0.532 nan 8.150 nan 0.000 0.443 48 E N -0.654 119.505 120.200 -0.068 0.000 2.152 48 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 48 E C 1.979 178.517 176.600 -0.103 0.000 0.983 48 E CA 0.878 57.227 56.400 -0.085 0.000 0.818 48 E CB -0.142 29.504 29.700 -0.091 0.000 0.758 48 E HN 0.774 nan 8.360 nan 0.000 0.467 49 E N 0.921 121.033 120.200 -0.146 0.000 2.085 49 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 49 E C 1.807 178.189 176.600 -0.364 0.000 0.994 49 E CA 1.000 57.264 56.400 -0.227 0.000 0.801 49 E CB 0.217 29.776 29.700 -0.235 0.000 0.743 49 E HN 0.176 nan 8.360 nan 0.000 0.453 50 E N 0.282 120.377 120.200 -0.175 0.000 2.107 50 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 50 E C 2.233 178.863 176.600 0.050 0.000 0.982 50 E CA 0.563 56.938 56.400 -0.040 0.000 0.809 50 E CB -0.179 29.640 29.700 0.197 0.000 0.756 50 E HN 0.439 nan 8.360 nan 0.000 0.459 51 I N 1.144 121.726 120.570 0.021 0.000 2.264 51 I HA -0.216 3.953 4.170 -0.002 0.000 0.248 51 I C 2.483 178.637 176.117 0.062 0.000 1.111 51 I CA 1.349 62.672 61.300 0.038 0.000 1.382 51 I CB -0.589 37.404 38.000 -0.013 0.000 1.060 51 I HN 0.117 nan 8.210 nan 0.000 0.418 52 G N -0.031 108.775 108.800 0.011 0.000 2.446 52 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 52 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 52 G C 1.369 176.404 174.900 0.224 0.000 1.168 52 G CA 0.982 46.112 45.100 0.050 0.000 0.771 52 G HN 0.470 nan 8.290 nan 0.000 0.551 53 H N 0.658 119.902 119.070 0.290 0.000 2.319 53 H HA -0.019 4.536 4.556 -0.002 0.000 0.299 53 H C 3.021 178.677 175.328 0.547 0.000 1.092 53 H CA 0.633 56.999 56.048 0.531 0.000 1.302 53 H CB 0.014 30.194 29.762 0.697 0.000 1.373 53 H HN 0.437 nan 8.280 nan 0.000 0.497 54 A N 1.351 124.461 122.820 0.484 0.000 1.873 54 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 54 A C 2.415 180.236 177.584 0.394 0.000 1.193 54 A CA 1.640 53.909 52.037 0.386 0.000 0.629 54 A CB -0.976 18.160 19.000 0.227 0.000 0.826 54 A HN 0.295 nan 8.150 nan 0.000 0.447 55 L N -1.133 120.242 121.223 0.254 0.000 2.079 55 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 55 L C 2.855 179.891 176.870 0.277 0.000 1.081 55 L CA 1.685 56.632 54.840 0.177 0.000 0.752 55 L CB -0.484 41.588 42.059 0.022 0.000 0.896 55 L HN 0.369 nan 8.230 nan 0.000 0.433 56 R N -0.774 119.900 120.500 0.291 0.000 2.091 56 R HA -0.188 4.151 4.340 -0.002 0.000 0.238 56 R C 2.270 178.803 176.300 0.389 0.000 1.136 56 R CA 1.723 57.994 56.100 0.285 0.000 0.959 56 R CB -0.517 29.896 30.300 0.189 0.000 0.856 56 R HN 0.198 nan 8.270 nan 0.000 0.437 57 F N -0.768 119.444 119.950 0.437 0.000 2.134 57 F HA -0.243 4.283 4.527 -0.002 0.000 0.299 57 F C 2.353 178.299 175.800 0.244 0.000 1.097 57 F CA 1.397 59.595 58.000 0.331 0.000 1.264 57 F CB -0.625 38.490 39.000 0.190 0.000 1.001 57 F HN 0.041 nan 8.300 nan 0.000 0.479 58 Y N 1.473 121.960 120.300 0.310 0.000 2.165 58 Y HA -0.280 4.269 4.550 -0.002 0.000 0.286 58 Y C 2.215 178.254 175.900 0.231 0.000 1.155 58 Y CA 1.789 60.030 58.100 0.236 0.000 1.164 58 Y CB -0.774 37.827 38.460 0.235 0.000 0.978 58 Y HN -0.036 nan 8.280 nan 0.000 0.513 59 N N -0.737 118.274 118.700 0.517 0.000 2.142 59 N HA -0.219 4.520 4.740 -0.002 0.000 0.186 59 N C 1.751 177.332 175.510 0.118 0.000 1.023 59 N CA 1.598 54.851 53.050 0.339 0.000 0.852 59 N CB -1.069 37.569 38.487 0.253 0.000 0.998 59 N HN 0.520 nan 8.380 nan 0.000 0.424 60 Y N 1.751 121.989 120.300 -0.103 0.000 2.114 60 Y HA -0.109 4.441 4.550 -0.001 0.000 0.284 60 Y C 2.227 177.942 175.900 -0.308 0.000 1.143 60 Y CA 1.337 59.206 58.100 -0.384 0.000 1.135 60 Y CB -0.558 37.187 38.460 -1.192 0.000 0.980 60 Y HN -0.058 nan 8.280 nan 0.000 0.499 61 I N -0.933 119.443 120.570 -0.322 0.000 2.151 61 I HA -0.410 3.759 4.170 -0.002 0.000 0.243 61 I C 1.866 177.672 176.117 -0.518 0.000 1.080 61 I CA 1.850 62.885 61.300 -0.441 0.000 1.339 61 I CB -0.599 37.151 38.000 -0.415 0.000 1.039 61 I HN 0.206 nan 8.210 nan 0.000 0.409 62 Y N 0.370 120.496 120.300 -0.289 0.000 2.439 62 Y HA -0.185 4.363 4.550 -0.002 0.000 0.292 62 Y C 2.205 177.968 175.900 -0.229 0.000 1.130 62 Y CA 0.982 58.934 58.100 -0.247 0.000 1.254 62 Y CB -0.437 37.886 38.460 -0.228 0.000 1.000 62 Y HN 0.193 nan 8.280 nan 0.000 0.554 63 D N -0.502 119.797 120.400 -0.168 0.000 2.183 63 D HA -0.063 4.576 4.640 -0.002 0.000 0.203 63 D C 1.553 177.689 176.300 -0.272 0.000 0.969 63 D CA 0.833 54.719 54.000 -0.190 0.000 0.842 63 D CB 0.041 40.724 40.800 -0.195 0.000 0.957 63 D HN 0.128 nan 8.370 nan 0.000 0.484 64 R N 0.749 120.977 120.500 -0.453 0.000 2.391 64 R HA 0.091 4.430 4.340 -0.002 0.000 0.249 64 R C 0.213 176.370 176.300 -0.239 0.000 0.957 64 R CA -0.230 55.641 56.100 -0.382 0.000 1.093 64 R CB -0.870 29.107 30.300 -0.538 0.000 1.156 64 R HN 0.043 nan 8.270 nan 0.000 0.526 65 N N -0.669 117.920 118.700 -0.184 0.000 2.782 65 N HA -0.142 4.597 4.740 -0.002 0.000 0.251 65 N C 0.186 175.605 175.510 -0.152 0.000 1.101 65 N CA 1.070 54.051 53.050 -0.115 0.000 0.764 65 N CB -0.860 37.580 38.487 -0.079 0.000 1.122 65 N HN 0.489 nan 8.380 nan 0.000 0.561 66 G N -0.271 108.369 108.800 -0.266 0.000 2.525 66 G HA2 0.581 4.540 3.960 -0.002 0.000 0.287 66 G HA3 0.581 4.540 3.960 -0.002 0.000 0.287 66 G C -0.314 174.326 174.900 -0.433 0.000 1.350 66 G CA -0.294 44.622 45.100 -0.307 0.000 1.039 66 G HN 0.403 nan 8.290 nan 0.000 0.513 67 R N -1.023 119.235 120.500 -0.404 0.000 2.532 67 R HA 0.501 4.840 4.340 -0.002 0.000 0.297 67 R C -1.059 175.001 176.300 -0.400 0.000 0.984 67 R CA -0.498 55.362 56.100 -0.400 0.000 0.884 67 R CB 1.714 31.932 30.300 -0.137 0.000 1.182 67 R HN 0.339 nan 8.270 nan 0.000 0.442 68 V N 3.666 123.291 119.914 -0.482 0.000 2.686 68 V HA 0.254 4.373 4.120 -0.002 0.000 0.295 68 V C 0.033 176.086 176.094 -0.069 0.000 1.055 68 V CA 0.033 62.184 62.300 -0.248 0.000 1.050 68 V CB 1.326 33.041 31.823 -0.179 0.000 0.984 68 V HN 0.831 nan 8.190 nan 0.000 0.482 69 E N 4.116 124.295 120.200 -0.034 0.000 2.265 69 E HA 0.460 4.809 4.350 -0.002 0.000 0.262 69 E C -1.430 175.184 176.600 0.022 0.000 0.889 69 E CA -0.654 55.746 56.400 0.000 0.000 0.789 69 E CB 1.369 31.060 29.700 -0.016 0.000 1.221 69 E HN 0.600 nan 8.360 nan 0.000 0.414 70 L N 3.821 125.069 121.223 0.042 0.000 2.350 70 L HA 0.427 4.766 4.340 -0.002 0.000 0.275 70 L C 0.024 176.911 176.870 0.028 0.000 1.099 70 L CA -0.524 54.344 54.840 0.046 0.000 0.808 70 L CB 0.771 42.866 42.059 0.061 0.000 1.149 70 L HN 0.511 nan 8.230 nan 0.000 0.442 71 D N 0.755 121.171 120.400 0.026 0.000 2.414 71 D HA 0.152 4.791 4.640 -0.002 0.000 0.241 71 D C -0.422 175.891 176.300 0.023 0.000 1.008 71 D CA -0.626 53.385 54.000 0.019 0.000 1.001 71 D CB 1.481 42.289 40.800 0.013 0.000 1.277 71 D HN 0.485 nan 8.370 nan 0.000 0.538 72 E N 0.559 120.771 120.200 0.020 0.000 2.653 72 E HA -0.066 4.283 4.350 -0.002 0.000 0.264 72 E C -0.617 176.011 176.600 0.046 0.000 0.949 72 E CA 0.317 56.733 56.400 0.027 0.000 0.953 72 E CB 0.308 30.023 29.700 0.025 0.000 0.925 72 E HN 0.283 nan 8.360 nan 0.000 0.475 73 I N 6.962 127.565 120.570 0.056 0.000 2.307 73 I HA 0.237 4.406 4.170 -0.002 0.000 0.289 73 I C -1.952 174.296 176.117 0.220 0.000 1.021 73 I CA -2.321 59.058 61.300 0.132 0.000 1.224 73 I CB 1.162 39.177 38.000 0.026 0.000 1.376 73 I HN 0.499 nan 8.210 nan 0.000 0.470 74 P HA -0.014 nan 4.420 nan 0.000 0.268 74 P C -0.479 177.037 177.300 0.360 0.000 1.208 74 P CA -0.445 62.754 63.100 0.165 0.000 0.777 74 P CB 0.482 32.136 31.700 -0.076 0.000 0.875 75 K N 4.175 124.713 120.400 0.230 0.000 2.447 75 K HA 0.111 4.430 4.320 -0.002 0.000 0.281 75 K C -1.980 174.728 176.600 0.181 0.000 1.031 75 K CA -1.150 55.255 56.287 0.197 0.000 1.019 75 K CB -0.198 32.352 32.500 0.084 0.000 0.918 75 K HN 0.321 nan 8.250 nan 0.000 0.476 76 P HA 0.314 nan 4.420 nan 0.000 0.278 76 P C -2.660 174.587 177.300 -0.089 0.000 1.258 76 P CA -1.659 61.470 63.100 0.047 0.000 0.811 76 P CB 0.050 31.602 31.700 -0.246 0.000 1.063 77 P HA 0.106 nan 4.420 nan 0.000 0.269 77 P C 0.827 177.827 177.300 -0.500 0.000 1.215 77 P CA -0.035 62.829 63.100 -0.393 0.000 0.780 77 P CB 0.583 31.904 31.700 -0.632 0.000 0.898 78 K N 0.819 120.917 120.400 -0.504 0.000 2.262 78 K HA 0.048 4.367 4.320 -0.002 0.000 0.200 78 K C 0.249 176.564 176.600 -0.475 0.000 1.049 78 K CA 0.998 57.062 56.287 -0.371 0.000 0.979 78 K CB 0.432 32.792 32.500 -0.234 0.000 0.773 78 K HN 0.484 nan 8.250 nan 0.000 0.474 79 E N -1.268 118.384 120.200 -0.914 0.000 2.407 79 E HA 0.254 4.603 4.350 -0.002 0.000 0.279 79 E C -1.740 174.135 176.600 -1.208 0.000 1.012 79 E CA -0.851 55.093 56.400 -0.761 0.000 0.800 79 E CB 1.576 31.051 29.700 -0.375 0.000 1.276 79 E HN 0.033 nan 8.360 nan 0.000 0.452 80 W N 0.786 121.615 121.300 -0.784 0.000 3.029 80 W HA 0.258 4.917 4.660 -0.002 0.000 0.339 80 W C 0.785 177.129 176.519 -0.292 0.000 1.198 80 W CA -0.464 56.556 57.345 -0.542 0.000 1.148 80 W CB 1.464 30.530 29.460 -0.656 0.000 1.451 80 W HN 0.612 nan 8.180 nan 0.000 0.564 81 E N 0.770 121.012 120.200 0.070 0.000 2.204 81 E HA -0.073 4.276 4.350 -0.002 0.000 0.194 81 E C 0.760 177.444 176.600 0.139 0.000 0.989 81 E CA 1.168 57.613 56.400 0.076 0.000 0.824 81 E CB 0.417 30.151 29.700 0.057 0.000 0.756 81 E HN 0.361 nan 8.360 nan 0.000 0.477 82 S N -2.199 113.613 115.700 0.186 0.000 2.587 82 S HA 0.282 4.751 4.470 -0.002 0.000 0.269 82 S C -2.664 172.083 174.600 0.245 0.000 1.154 82 S CA -1.176 57.147 58.200 0.204 0.000 0.824 82 S CB 1.964 65.236 63.200 0.120 0.000 1.118 82 S HN -0.346 nan 8.310 nan 0.000 0.462 83 P HA -0.091 nan 4.420 nan 0.000 0.215 83 P C 1.786 179.247 177.300 0.269 0.000 1.157 83 P CA 0.836 64.114 63.100 0.297 0.000 0.874 83 P CB -0.047 31.713 31.700 0.099 0.000 0.790 84 L N -0.009 121.303 121.223 0.149 0.000 2.013 84 L HA -0.190 4.149 4.340 -0.002 0.000 0.212 84 L C 1.937 178.910 176.870 0.172 0.000 1.073 84 L CA 2.119 57.041 54.840 0.138 0.000 0.753 84 L CB -1.209 40.901 42.059 0.084 0.000 0.890 84 L HN -0.181 nan 8.230 nan 0.000 0.432 85 K N -0.277 120.210 120.400 0.145 0.000 2.148 85 K HA -0.015 4.304 4.320 -0.002 0.000 0.204 85 K C 2.055 178.678 176.600 0.039 0.000 1.050 85 K CA 1.184 57.552 56.287 0.136 0.000 0.942 85 K CB -0.477 32.120 32.500 0.161 0.000 0.724 85 K HN 0.518 nan 8.250 nan 0.000 0.446 86 A N 0.260 123.016 122.820 -0.106 0.000 1.933 86 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 86 A C 1.962 179.362 177.584 -0.307 0.000 1.175 86 A CA 1.133 52.780 52.037 -0.650 0.000 0.628 86 A CB -0.553 18.088 19.000 -0.599 0.000 0.814 86 A HN 0.201 nan 8.150 nan 0.000 0.444 87 F N -0.100 119.826 119.950 -0.040 0.000 2.416 87 F HA 0.005 4.531 4.527 -0.002 0.000 0.296 87 F C 2.353 178.211 175.800 0.097 0.000 1.099 87 F CA 1.301 59.331 58.000 0.050 0.000 1.427 87 F CB 0.038 39.076 39.000 0.063 0.000 1.079 87 F HN 0.289 nan 8.300 nan 0.000 0.536 88 E N 0.010 120.352 120.200 0.237 0.000 2.106 88 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 88 E C 2.374 179.105 176.600 0.218 0.000 0.984 88 E CA 0.921 57.470 56.400 0.247 0.000 0.806 88 E CB -0.236 29.583 29.700 0.198 0.000 0.750 88 E HN 0.371 nan 8.360 nan 0.000 0.458 89 A N 1.557 124.446 122.820 0.115 0.000 1.902 89 A HA -0.123 4.196 4.320 -0.002 0.000 0.217 89 A C 2.404 180.069 177.584 0.134 0.000 1.181 89 A CA 1.636 53.744 52.037 0.118 0.000 0.623 89 A CB -0.682 18.379 19.000 0.102 0.000 0.818 89 A HN 0.293 nan 8.150 nan 0.000 0.443 90 A N -1.330 121.524 122.820 0.056 0.000 1.883 90 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 90 A C 2.167 179.960 177.584 0.349 0.000 1.186 90 A CA 1.854 54.005 52.037 0.189 0.000 0.624 90 A CB -0.918 18.070 19.000 -0.021 0.000 0.822 90 A HN 0.669 nan 8.150 nan 0.000 0.444 91 Y N 0.558 120.963 120.300 0.175 0.000 2.128 91 Y HA -0.221 4.328 4.550 -0.002 0.000 0.284 91 Y C 2.407 178.420 175.900 0.189 0.000 1.154 91 Y CA 2.007 60.220 58.100 0.189 0.000 1.149 91 Y CB -0.585 37.979 38.460 0.172 0.000 0.976 91 Y HN 0.573 nan 8.280 nan 0.000 0.505 92 E N -1.381 118.911 120.200 0.153 0.000 2.085 92 E HA -0.352 3.997 4.350 -0.002 0.000 0.194 92 E C 2.140 178.822 176.600 0.137 0.000 0.994 92 E CA 1.630 58.071 56.400 0.068 0.000 0.801 92 E CB -0.444 29.323 29.700 0.113 0.000 0.743 92 E HN 0.689 nan 8.360 nan 0.000 0.453 93 H N 0.410 119.567 119.070 0.144 0.000 2.353 93 H HA -0.073 4.482 4.556 -0.002 0.000 0.300 93 H C 1.993 177.486 175.328 0.276 0.000 1.090 93 H CA 1.876 58.054 56.048 0.217 0.000 1.327 93 H CB 0.191 30.059 29.762 0.176 0.000 1.383 93 H HN 0.135 nan 8.280 nan 0.000 0.508 94 E N 0.876 121.243 120.200 0.280 0.000 2.085 94 E HA -0.170 4.179 4.350 -0.002 0.000 0.194 94 E C 2.101 178.718 176.600 0.027 0.000 0.994 94 E CA 1.077 57.591 56.400 0.190 0.000 0.801 94 E CB -0.100 29.755 29.700 0.258 0.000 0.743 94 E HN 0.569 nan 8.360 nan 0.000 0.453 95 K N -0.076 120.303 120.400 -0.035 0.000 2.097 95 K HA -0.125 4.194 4.320 -0.002 0.000 0.206 95 K C 2.123 178.699 176.600 -0.040 0.000 1.049 95 K CA 1.022 57.260 56.287 -0.081 0.000 0.933 95 K CB -0.312 32.100 32.500 -0.146 0.000 0.717 95 K HN 0.097 nan 8.250 nan 0.000 0.442 96 F N 1.897 121.752 119.950 -0.157 0.000 2.146 96 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 96 F C 1.832 177.506 175.800 -0.210 0.000 1.096 96 F CA 1.064 58.961 58.000 -0.172 0.000 1.275 96 F CB -0.041 38.849 39.000 -0.183 0.000 1.008 96 F HN -0.148 nan 8.300 nan 0.000 0.480 97 I N 0.200 120.546 120.570 -0.375 0.000 2.179 97 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 97 I C 2.506 178.390 176.117 -0.387 0.000 1.088 97 I CA 1.426 62.473 61.300 -0.422 0.000 1.357 97 I CB -1.613 36.303 38.000 -0.140 0.000 1.051 97 I HN 0.173 nan 8.210 nan 0.000 0.409 98 S N 0.639 116.143 115.700 -0.326 0.000 2.365 98 S HA -0.259 4.210 4.470 -0.002 0.000 0.225 98 S C 2.025 176.141 174.600 -0.808 0.000 1.039 98 S CA 1.621 59.503 58.200 -0.529 0.000 1.033 98 S CB -0.310 62.648 63.200 -0.402 0.000 0.887 98 S HN 0.393 nan 8.310 nan 0.000 0.447 99 K N 1.130 121.242 120.400 -0.481 0.000 2.063 99 K HA -0.102 4.217 4.320 -0.002 0.000 0.208 99 K C 2.234 178.651 176.600 -0.305 0.000 1.048 99 K CA 1.534 57.650 56.287 -0.285 0.000 0.928 99 K CB -0.244 32.179 32.500 -0.129 0.000 0.713 99 K HN 0.229 nan 8.250 nan 0.000 0.442 100 S N 1.077 116.511 115.700 -0.445 0.000 2.374 100 S HA -0.150 4.319 4.470 -0.002 0.000 0.227 100 S C 1.859 176.309 174.600 -0.251 0.000 1.037 100 S CA 1.297 59.266 58.200 -0.384 0.000 1.024 100 S CB -0.202 62.691 63.200 -0.511 0.000 0.861 100 S HN 0.259 nan 8.310 nan 0.000 0.456 101 I N 0.652 121.045 120.570 -0.296 0.000 2.202 101 I HA -0.109 4.060 4.170 -0.002 0.000 0.242 101 I C 2.109 178.197 176.117 -0.049 0.000 1.091 101 I CA 1.316 62.511 61.300 -0.175 0.000 1.368 101 I CB -1.705 36.182 38.000 -0.188 0.000 1.058 101 I HN 0.258 nan 8.210 nan 0.000 0.410 102 Y N 1.620 121.894 120.300 -0.044 0.000 2.193 102 Y HA -0.221 4.327 4.550 -0.002 0.000 0.285 102 Y C 2.643 178.520 175.900 -0.038 0.000 1.166 102 Y CA 0.950 59.029 58.100 -0.035 0.000 1.181 102 Y CB -1.238 37.199 38.460 -0.037 0.000 0.976 102 Y HN 0.355 nan 8.280 nan 0.000 0.520 103 E N -0.370 119.880 120.200 0.083 0.000 2.107 103 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 103 E C 2.254 178.865 176.600 0.019 0.000 0.982 103 E CA 0.583 57.003 56.400 0.033 0.000 0.809 103 E CB -0.306 29.383 29.700 -0.018 0.000 0.756 103 E HN 0.390 nan 8.360 nan 0.000 0.459 104 L N 0.460 121.688 121.223 0.009 0.000 2.056 104 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 104 L C 2.442 179.341 176.870 0.048 0.000 1.078 104 L CA 0.933 55.789 54.840 0.025 0.000 0.749 104 L CB -0.240 41.838 42.059 0.031 0.000 0.901 104 L HN 0.125 nan 8.230 nan 0.000 0.433 105 A N -0.200 122.659 122.820 0.065 0.000 1.883 105 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 105 A C 2.447 180.049 177.584 0.031 0.000 1.186 105 A CA 1.923 53.997 52.037 0.062 0.000 0.624 105 A CB -0.929 18.130 19.000 0.098 0.000 0.822 105 A HN 0.493 nan 8.150 nan 0.000 0.444 106 A N -0.628 122.212 122.820 0.035 0.000 1.883 106 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 106 A C 2.137 179.719 177.584 -0.003 0.000 1.186 106 A CA 1.854 53.897 52.037 0.009 0.000 0.624 106 A CB -0.708 18.300 19.000 0.013 0.000 0.822 106 A HN 0.709 nan 8.150 nan 0.000 0.444 107 L N -0.132 121.094 121.223 0.005 0.000 2.013 107 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 107 L C 2.690 179.555 176.870 -0.008 0.000 1.073 107 L CA 2.407 57.247 54.840 0.000 0.000 0.753 107 L CB -0.895 41.169 42.059 0.008 0.000 0.890 107 L HN 0.367 nan 8.230 nan 0.000 0.432 108 A N -1.240 121.579 122.820 -0.002 0.000 1.930 108 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 108 A C 2.176 179.713 177.584 -0.078 0.000 1.175 108 A CA 1.654 53.681 52.037 -0.017 0.000 0.627 108 A CB -0.555 18.450 19.000 0.009 0.000 0.815 108 A HN 0.608 nan 8.150 nan 0.000 0.443 109 E N -0.654 119.499 120.200 -0.078 0.000 2.072 109 E HA -0.185 4.164 4.350 -0.002 0.000 0.191 109 E C 2.096 178.632 176.600 -0.107 0.000 0.985 109 E CA 1.035 57.361 56.400 -0.123 0.000 0.801 109 E CB -0.123 29.527 29.700 -0.084 0.000 0.750 109 E HN 0.719 nan 8.360 nan 0.000 0.452 110 E N 1.008 121.171 120.200 -0.061 0.000 2.077 110 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 110 E C 1.343 177.917 176.600 -0.044 0.000 0.989 110 E CA 1.021 57.395 56.400 -0.044 0.000 0.800 110 E CB 0.110 29.795 29.700 -0.025 0.000 0.746 110 E HN 0.316 nan 8.360 nan 0.000 0.452 111 E N 0.263 120.437 120.200 -0.043 0.000 2.502 111 E HA -0.034 4.315 4.350 -0.002 0.000 0.194 111 E C -0.048 176.526 176.600 -0.045 0.000 1.062 111 E CA 0.041 56.423 56.400 -0.029 0.000 0.867 111 E CB 0.061 29.754 29.700 -0.012 0.000 0.888 111 E HN 0.167 nan 8.360 nan 0.000 0.510 112 K N 1.529 121.860 120.400 -0.114 0.000 3.071 112 K HA -0.163 4.156 4.320 -0.002 0.000 0.265 112 K C -0.359 176.150 176.600 -0.150 0.000 1.060 112 K CA 0.694 56.855 56.287 -0.211 0.000 0.767 112 K CB -1.004 31.465 32.500 -0.053 0.000 1.241 112 K HN 0.085 nan 8.250 nan 0.000 0.486 113 D N 0.137 120.469 120.400 -0.112 0.000 2.522 113 D HA 0.100 4.739 4.640 -0.002 0.000 0.218 113 D C 0.637 176.942 176.300 0.008 0.000 1.149 113 D CA -0.223 53.782 54.000 0.009 0.000 0.981 113 D CB 0.039 40.862 40.800 0.038 0.000 1.041 113 D HN 0.175 nan 8.370 nan 0.000 0.518 114 Y N 1.171 121.509 120.300 0.065 0.000 2.165 114 Y HA -0.234 4.315 4.550 -0.002 0.000 0.286 114 Y C 2.632 178.587 175.900 0.092 0.000 1.155 114 Y CA 1.244 59.384 58.100 0.067 0.000 1.164 114 Y CB -0.120 38.373 38.460 0.054 0.000 0.978 114 Y HN 0.303 nan 8.280 nan 0.000 0.513 115 S N -0.880 114.983 115.700 0.271 0.000 2.370 115 S HA -0.196 4.273 4.470 -0.002 0.000 0.226 115 S C 2.027 176.776 174.600 0.248 0.000 1.033 115 S CA 1.843 60.201 58.200 0.263 0.000 1.011 115 S CB -0.607 62.757 63.200 0.272 0.000 0.852 115 S HN 0.481 nan 8.310 nan 0.000 0.457 116 T N 1.471 116.151 114.554 0.209 0.000 2.851 116 T HA 0.001 4.350 4.350 -0.002 0.000 0.262 116 T C 1.923 176.676 174.700 0.089 0.000 1.043 116 T CA 1.166 63.320 62.100 0.090 0.000 1.140 116 T CB -0.169 68.786 68.868 0.144 0.000 0.872 116 T HN 0.228 nan 8.240 nan 0.000 0.446 117 R N 1.985 122.535 120.500 0.085 0.000 2.096 117 R HA 0.106 4.445 4.340 -0.002 0.000 0.235 117 R C 2.304 178.652 176.300 0.081 0.000 1.127 117 R CA 1.706 57.843 56.100 0.061 0.000 0.968 117 R CB -0.922 29.384 30.300 0.010 0.000 0.861 117 R HN 0.313 nan 8.270 nan 0.000 0.440 118 A N -0.079 122.812 122.820 0.120 0.000 1.902 118 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 118 A C 2.150 179.796 177.584 0.102 0.000 1.181 118 A CA 1.429 53.539 52.037 0.122 0.000 0.623 118 A CB -0.919 18.174 19.000 0.154 0.000 0.818 118 A HN 0.560 nan 8.150 nan 0.000 0.443 119 F N 0.468 120.365 119.950 -0.089 0.000 2.216 119 F HA -0.075 4.451 4.527 -0.001 0.000 0.300 119 F C 1.626 177.391 175.800 -0.059 0.000 1.085 119 F CA 1.493 59.379 58.000 -0.191 0.000 1.326 119 F CB -0.186 38.393 39.000 -0.701 0.000 1.027 119 F HN 0.121 nan 8.300 nan 0.000 0.497 120 L N 0.141 121.248 121.223 -0.194 0.000 2.217 120 L HA -0.113 4.226 4.340 -0.002 0.000 0.211 120 L C 2.327 179.189 176.870 -0.013 0.000 1.107 120 L CA 1.078 55.820 54.840 -0.162 0.000 0.783 120 L CB -0.742 41.316 42.059 -0.001 0.000 0.919 120 L HN 0.122 nan 8.230 nan 0.000 0.442 121 E N 0.053 120.252 120.200 -0.002 0.000 2.136 121 E HA -0.319 4.030 4.350 -0.002 0.000 0.202 121 E C 1.882 178.474 176.600 -0.013 0.000 1.019 121 E CA 2.007 58.416 56.400 0.015 0.000 0.819 121 E CB -0.315 29.402 29.700 0.028 0.000 0.739 121 E HN 0.470 nan 8.360 nan 0.000 0.458 122 W N -0.672 120.482 121.300 -0.244 0.000 2.358 122 W HA -0.179 4.481 4.660 -0.001 0.000 0.303 122 W C 1.656 177.892 176.519 -0.472 0.000 1.208 122 W CA 1.737 58.857 57.345 -0.375 0.000 1.274 122 W CB -0.371 28.780 29.460 -0.516 0.000 1.138 122 W HN 0.100 nan 8.180 nan 0.000 0.515 123 F N -0.018 119.919 119.950 -0.023 0.000 2.206 123 F HA -0.107 4.418 4.527 -0.002 0.000 0.298 123 F C 2.167 177.863 175.800 -0.173 0.000 1.090 123 F CA 1.301 59.237 58.000 -0.107 0.000 1.323 123 F CB -0.883 38.081 39.000 -0.061 0.000 1.028 123 F HN -0.205 nan 8.300 nan 0.000 0.492 124 I N 0.251 120.848 120.570 0.045 0.000 2.163 124 I HA -0.361 3.808 4.170 -0.002 0.000 0.243 124 I C 2.126 178.199 176.117 -0.073 0.000 1.085 124 I CA 1.351 62.669 61.300 0.031 0.000 1.347 124 I CB -0.524 37.535 38.000 0.098 0.000 1.044 124 I HN 0.157 nan 8.210 nan 0.000 0.408 125 N N 0.386 118.971 118.700 -0.193 0.000 2.142 125 N HA -0.207 4.532 4.740 -0.002 0.000 0.186 125 N C 1.833 177.133 175.510 -0.350 0.000 1.023 125 N CA 1.234 54.130 53.050 -0.256 0.000 0.852 125 N CB -0.301 38.003 38.487 -0.305 0.000 0.998 125 N HN 0.373 nan 8.380 nan 0.000 0.424 126 E N 1.362 121.211 120.200 -0.584 0.000 2.085 126 E HA -0.160 4.189 4.350 -0.002 0.000 0.194 126 E C 1.703 178.151 176.600 -0.253 0.000 0.994 126 E CA 1.276 57.315 56.400 -0.601 0.000 0.801 126 E CB -0.072 29.007 29.700 -1.035 0.000 0.743 126 E HN 0.167 nan 8.360 nan 0.000 0.453 127 Q N -0.100 119.608 119.800 -0.154 0.000 2.226 127 Q HA -0.098 4.241 4.340 -0.002 0.000 0.204 127 Q C 2.305 178.305 176.000 0.000 0.000 0.975 127 Q CA 1.156 56.938 55.803 -0.036 0.000 0.866 127 Q CB -0.217 28.499 28.738 -0.037 0.000 0.915 127 Q HN 0.305 nan 8.270 nan 0.000 0.440 128 V N 1.032 120.932 119.914 -0.024 0.000 2.261 128 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 128 V C 2.113 178.216 176.094 0.016 0.000 1.047 128 V CA 1.977 64.283 62.300 0.010 0.000 1.015 128 V CB -0.512 31.302 31.823 -0.015 0.000 0.642 128 V HN 0.372 nan 8.190 nan 0.000 0.446 129 E N -0.352 119.828 120.200 -0.032 0.000 2.085 129 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 129 E C 2.361 178.988 176.600 0.045 0.000 0.994 129 E CA 1.332 57.723 56.400 -0.015 0.000 0.801 129 E CB -0.132 29.526 29.700 -0.070 0.000 0.743 129 E HN 0.580 nan 8.360 nan 0.000 0.453 130 E N 0.888 121.124 120.200 0.059 0.000 2.031 130 E HA -0.208 4.140 4.350 -0.002 0.000 0.193 130 E C 2.035 178.749 176.600 0.191 0.000 0.994 130 E CA 1.111 57.587 56.400 0.128 0.000 0.800 130 E CB -0.196 29.596 29.700 0.153 0.000 0.752 130 E HN 0.386 nan 8.360 nan 0.000 0.447 131 E N 0.732 121.048 120.200 0.193 0.000 2.051 131 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 131 E C 2.095 178.860 176.600 0.275 0.000 0.991 131 E CA 0.949 57.527 56.400 0.296 0.000 0.799 131 E CB -0.145 29.720 29.700 0.275 0.000 0.748 131 E HN 0.197 nan 8.360 nan 0.000 0.449 132 A N 1.566 124.490 122.820 0.173 0.000 1.917 132 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 132 A C 2.373 180.020 177.584 0.104 0.000 1.182 132 A CA 2.317 54.420 52.037 0.109 0.000 0.633 132 A CB -0.736 18.306 19.000 0.069 0.000 0.819 132 A HN 0.361 nan 8.150 nan 0.000 0.448 133 S N -0.668 115.121 115.700 0.149 0.000 2.383 133 S HA -0.083 4.386 4.470 -0.002 0.000 0.227 133 S C 1.729 176.472 174.600 0.239 0.000 1.026 133 S CA 1.316 59.635 58.200 0.198 0.000 0.981 133 S CB -0.804 62.557 63.200 0.267 0.000 0.818 133 S HN 0.248 nan 8.310 nan 0.000 0.472 134 V N 2.171 122.257 119.914 0.287 0.000 2.358 134 V HA -0.071 4.048 4.120 -0.002 0.000 0.246 134 V C 2.744 178.916 176.094 0.129 0.000 1.047 134 V CA 2.069 64.561 62.300 0.320 0.000 1.035 134 V CB -0.747 31.303 31.823 0.379 0.000 0.658 134 V HN 0.472 nan 8.190 nan 0.000 0.452 135 K N 1.214 121.586 120.400 -0.045 0.000 2.097 135 K HA -0.202 4.117 4.320 -0.002 0.000 0.206 135 K C 2.128 178.620 176.600 -0.180 0.000 1.049 135 K CA 1.789 57.875 56.287 -0.335 0.000 0.933 135 K CB -0.383 31.874 32.500 -0.405 0.000 0.717 135 K HN 0.434 nan 8.250 nan 0.000 0.442 136 K N 0.309 120.655 120.400 -0.089 0.000 2.032 136 K HA -0.162 4.157 4.320 -0.002 0.000 0.209 136 K C 1.914 178.424 176.600 -0.150 0.000 1.048 136 K CA 2.012 58.242 56.287 -0.094 0.000 0.927 136 K CB -0.242 32.229 32.500 -0.048 0.000 0.712 136 K HN 0.196 nan 8.250 nan 0.000 0.441 137 I N 1.270 121.714 120.570 -0.210 0.000 2.252 137 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 137 I C 2.425 178.285 176.117 -0.429 0.000 1.102 137 I CA 0.719 61.761 61.300 -0.431 0.000 1.385 137 I CB -0.204 37.325 38.000 -0.785 0.000 1.064 137 I HN 0.251 nan 8.210 nan 0.000 0.414 138 L N 0.692 121.758 121.223 -0.261 0.000 2.013 138 L HA -0.300 4.039 4.340 -0.002 0.000 0.212 138 L C 2.114 178.919 176.870 -0.107 0.000 1.073 138 L CA 1.846 56.608 54.840 -0.130 0.000 0.753 138 L CB -0.427 41.596 42.059 -0.060 0.000 0.890 138 L HN 0.269 nan 8.230 nan 0.000 0.432 139 D N 0.016 120.348 120.400 -0.115 0.000 2.123 139 D HA -0.210 4.429 4.640 -0.002 0.000 0.196 139 D C 2.173 178.472 176.300 -0.001 0.000 0.992 139 D CA 1.395 55.360 54.000 -0.060 0.000 0.833 139 D CB -0.078 40.673 40.800 -0.082 0.000 0.954 139 D HN 0.368 nan 8.370 nan 0.000 0.455 140 K N -0.045 120.333 120.400 -0.036 0.000 2.211 140 K HA 0.004 4.323 4.320 -0.002 0.000 0.203 140 K C 2.147 178.786 176.600 0.066 0.000 1.050 140 K CA 0.374 56.697 56.287 0.060 0.000 0.945 140 K CB 0.027 32.517 32.500 -0.016 0.000 0.732 140 K HN 0.139 nan 8.250 nan 0.000 0.451 141 L N 0.619 121.824 121.223 -0.030 0.000 2.179 141 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 141 L C 2.232 179.110 176.870 0.013 0.000 1.096 141 L CA 1.038 55.864 54.840 -0.025 0.000 0.779 141 L CB -0.161 41.858 42.059 -0.066 0.000 0.922 141 L HN 0.061 nan 8.230 nan 0.000 0.443 142 K N -0.162 120.263 120.400 0.041 0.000 2.001 142 K HA -0.184 4.135 4.320 -0.002 0.000 0.208 142 K C 2.015 178.668 176.600 0.088 0.000 1.048 142 K CA 1.492 57.815 56.287 0.060 0.000 0.932 142 K CB -0.252 32.287 32.500 0.065 0.000 0.715 142 K HN 0.090 nan 8.250 nan 0.000 0.437 143 F N 1.076 121.009 119.950 -0.029 0.000 2.449 143 F HA -0.084 4.442 4.527 -0.002 0.000 0.299 143 F C 1.110 176.899 175.800 -0.018 0.000 1.092 143 F CA 0.820 58.806 58.000 -0.024 0.000 1.446 143 F CB -0.013 38.968 39.000 -0.032 0.000 1.084 143 F HN -0.096 nan 8.300 nan 0.000 0.567 144 A N 0.077 122.802 122.820 -0.159 0.000 2.708 144 A HA 0.190 4.509 4.320 -0.002 0.000 0.293 144 A C 1.834 179.337 177.584 -0.134 0.000 1.303 144 A CA -0.320 51.583 52.037 -0.225 0.000 0.949 144 A CB -0.655 18.282 19.000 -0.105 0.000 1.121 144 A HN 0.352 nan 8.150 nan 0.000 0.542 145 K N 0.493 120.824 120.400 -0.114 0.000 1.988 145 K HA -0.215 4.104 4.320 -0.002 0.000 0.231 145 K C -0.376 176.195 176.600 -0.049 0.000 1.044 145 K CA 2.097 58.351 56.287 -0.055 0.000 1.013 145 K CB -0.081 32.393 32.500 -0.044 0.000 0.736 145 K HN 0.388 nan 8.250 nan 0.000 0.446 146 D N -0.068 120.296 120.400 -0.060 0.000 2.863 146 D HA 0.106 4.745 4.640 -0.002 0.000 0.323 146 D C -1.146 175.118 176.300 -0.059 0.000 1.286 146 D CA 0.172 54.144 54.000 -0.046 0.000 0.921 146 D CB 1.129 41.909 40.800 -0.033 0.000 1.024 146 D HN 0.006 nan 8.370 nan 0.000 0.505 147 S N 1.113 116.772 115.700 -0.069 0.000 2.279 147 S HA 0.288 4.757 4.470 -0.002 0.000 0.176 147 S C -1.783 172.793 174.600 -0.039 0.000 1.554 147 S CA -1.359 56.797 58.200 -0.072 0.000 1.242 147 S CB 0.904 64.030 63.200 -0.122 0.000 1.163 147 S HN -0.135 nan 8.310 nan 0.000 0.449 148 P HA -0.264 nan 4.420 nan 0.000 0.218 148 P C 1.689 179.013 177.300 0.040 0.000 1.152 148 P CA 1.413 64.519 63.100 0.010 0.000 0.857 148 P CB 0.020 31.717 31.700 -0.006 0.000 0.787 149 Q N -0.443 119.356 119.800 -0.002 0.000 2.084 149 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 149 Q C 2.320 178.370 176.000 0.084 0.000 0.978 149 Q CA 1.379 57.189 55.803 0.012 0.000 0.844 149 Q CB -1.314 27.400 28.738 -0.040 0.000 0.898 149 Q HN 0.310 nan 8.270 nan 0.000 0.426 150 I N 0.841 121.428 120.570 0.027 0.000 2.179 150 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 150 I C 2.447 178.613 176.117 0.081 0.000 1.088 150 I CA 0.705 62.025 61.300 0.034 0.000 1.357 150 I CB -0.393 37.577 38.000 -0.050 0.000 1.051 150 I HN 0.090 nan 8.210 nan 0.000 0.409 151 L N 0.566 121.833 121.223 0.072 0.000 2.010 151 L HA -0.318 4.021 4.340 -0.002 0.000 0.219 151 L C 2.380 179.352 176.870 0.171 0.000 1.077 151 L CA 2.060 56.960 54.840 0.099 0.000 0.773 151 L CB -0.888 41.199 42.059 0.047 0.000 0.892 151 L HN 0.184 nan 8.230 nan 0.000 0.436 152 F N -0.741 119.225 119.950 0.027 0.000 2.065 152 F HA -0.334 4.192 4.527 -0.002 0.000 0.298 152 F C 2.409 178.229 175.800 0.033 0.000 1.112 152 F CA 2.298 60.317 58.000 0.031 0.000 1.212 152 F CB -0.225 38.781 39.000 0.010 0.000 0.975 152 F HN 0.103 nan 8.300 nan 0.000 0.476 153 M N -0.466 119.254 119.600 0.200 0.000 2.117 153 M HA -0.220 4.259 4.480 -0.002 0.000 0.262 153 M C 2.218 178.502 176.300 -0.027 0.000 1.065 153 M CA 1.575 56.920 55.300 0.075 0.000 1.114 153 M CB -0.492 32.173 32.600 0.108 0.000 1.361 153 M HN 0.235 nan 8.290 nan 0.000 0.408 154 L N -0.101 121.121 121.223 -0.000 0.000 2.042 154 L HA -0.288 4.051 4.340 -0.002 0.000 0.210 154 L C 2.016 178.758 176.870 -0.213 0.000 1.076 154 L CA 1.717 56.505 54.840 -0.086 0.000 0.749 154 L CB -0.538 41.533 42.059 0.021 0.000 0.893 154 L HN 0.329 nan 8.230 nan 0.000 0.432 155 D N -0.263 120.109 120.400 -0.046 0.000 2.106 155 D HA -0.264 4.374 4.640 -0.002 0.000 0.191 155 D C 2.225 178.390 176.300 -0.224 0.000 0.997 155 D CA 1.513 55.453 54.000 -0.099 0.000 0.834 155 D CB 0.073 40.873 40.800 -0.000 0.000 0.956 155 D HN 0.057 nan 8.370 nan 0.000 0.448 156 K N -0.022 120.228 120.400 -0.250 0.000 2.020 156 K HA -0.222 4.097 4.320 -0.002 0.000 0.212 156 K C 2.189 178.699 176.600 -0.151 0.000 1.050 156 K CA 1.585 57.749 56.287 -0.204 0.000 0.929 156 K CB -0.082 32.300 32.500 -0.198 0.000 0.714 156 K HN 0.248 nan 8.250 nan 0.000 0.443 157 E N 0.431 120.540 120.200 -0.152 0.000 2.049 157 E HA -0.224 4.125 4.350 -0.002 0.000 0.198 157 E C 1.996 178.507 176.600 -0.148 0.000 1.007 157 E CA 1.510 57.829 56.400 -0.135 0.000 0.809 157 E CB -0.116 29.497 29.700 -0.144 0.000 0.749 157 E HN 0.292 nan 8.360 nan 0.000 0.450 158 L N 0.941 122.004 121.223 -0.267 0.000 2.275 158 L HA -0.123 4.216 4.340 -0.002 0.000 0.215 158 L C 2.443 179.282 176.870 -0.052 0.000 1.119 158 L CA 0.955 55.659 54.840 -0.227 0.000 0.790 158 L CB -0.504 41.163 42.059 -0.654 0.000 0.919 158 L HN 0.182 nan 8.230 nan 0.000 0.443 159 S N -0.102 115.543 115.700 -0.091 0.000 2.547 159 S HA -0.029 4.440 4.470 -0.002 0.000 0.235 159 S C 2.032 176.620 174.600 -0.020 0.000 0.980 159 S CA 0.574 58.751 58.200 -0.039 0.000 0.941 159 S CB -0.189 62.977 63.200 -0.058 0.000 0.763 159 S HN 0.355 nan 8.310 nan 0.000 0.532 160 A N 1.450 124.258 122.820 -0.019 0.000 2.121 160 A HA 0.061 4.380 4.320 -0.002 0.000 0.218 160 A C 1.462 179.039 177.584 -0.013 0.000 1.154 160 A CA 0.494 52.522 52.037 -0.015 0.000 0.679 160 A CB -0.333 18.658 19.000 -0.015 0.000 0.795 160 A HN 0.481 nan 8.150 nan 0.000 0.458 161 R N 0.405 120.907 120.500 0.003 0.000 2.198 161 R HA 0.525 4.864 4.340 -0.002 0.000 0.339 161 R C -0.806 175.461 176.300 -0.055 0.000 1.020 161 R CA 0.124 56.192 56.100 -0.053 0.000 0.864 161 R CB 0.598 30.823 30.300 -0.125 0.000 1.105 161 R HN 0.288 nan 8.270 nan 0.000 0.463 162 A N 6.175 128.958 122.820 -0.061 0.000 2.337 162 A HA 0.594 4.913 4.320 -0.002 0.000 0.329 162 A C -2.348 175.200 177.584 -0.061 0.000 1.146 162 A CA -1.807 50.205 52.037 -0.042 0.000 0.800 162 A CB 0.991 19.976 19.000 -0.026 0.000 1.220 162 A HN 0.542 nan 8.150 nan 0.000 0.472 163 P HA 0.209 nan 4.420 nan 0.000 0.268 163 P C -0.206 177.070 177.300 -0.040 0.000 1.205 163 P CA -0.005 63.067 63.100 -0.047 0.000 0.771 163 P CB 0.962 32.654 31.700 -0.015 0.000 0.858 164 K N 1.166 121.537 120.400 -0.049 0.000 2.314 164 K HA 0.049 4.368 4.320 -0.002 0.000 0.198 164 K C 1.667 178.248 176.600 -0.032 0.000 1.045 164 K CA 0.508 56.770 56.287 -0.040 0.000 0.988 164 K CB -0.471 32.002 32.500 -0.045 0.000 0.783 164 K HN 0.208 nan 8.250 nan 0.000 0.484 165 L N 0.959 122.161 121.223 -0.035 0.000 2.049 165 L HA 0.062 4.401 4.340 -0.002 0.000 0.203 165 L C -1.582 175.277 176.870 -0.018 0.000 1.074 165 L CA 0.683 55.504 54.840 -0.032 0.000 0.749 165 L CB -1.222 40.809 42.059 -0.047 0.000 0.907 165 L HN -0.028 nan 8.230 nan 0.000 0.439 166 P HA 0.319 nan 4.420 nan 0.000 0.256 166 P C -0.003 177.296 177.300 -0.002 0.000 1.173 166 P CA 1.273 64.374 63.100 0.003 0.000 0.768 166 P CB -0.341 31.367 31.700 0.014 0.000 0.758 167 G N 0.000 108.799 108.800 -0.002 0.000 5.446 167 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 167 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 167 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925