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 3kwo_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVTKQLLQXQ ADAHHLWVKF HNYHWNVKGL QFFSIHEYTE KAYEEXAELF DATA SEQUENCE DSCAERVLQL GEKAITCQKV LXENAKSPKV AKDCFTPLEV IELIKQDYEY DATA SEQUENCE LLAEFKKLNE AAEKESDTTT AAFAQENIAK YEKSLWXIGA TLQGAC 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 V N 1.457 121.378 119.914 0.011 0.000 2.287 3 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 3 V C 2.783 178.886 176.094 0.016 0.000 1.053 3 V CA 2.854 65.166 62.300 0.021 0.000 1.027 3 V CB -1.435 30.404 31.823 0.026 0.000 0.646 3 V HN 1.024 nan 8.190 nan 0.000 0.447 4 T N -0.699 113.857 114.554 0.003 0.000 2.708 4 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 4 T C 1.965 176.659 174.700 -0.009 0.000 1.037 4 T CA 1.546 63.642 62.100 -0.007 0.000 1.146 4 T CB -0.212 68.648 68.868 -0.015 0.000 0.865 4 T HN 0.430 nan 8.240 nan 0.000 0.435 5 K N 0.468 120.864 120.400 -0.007 0.000 2.097 5 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 5 K C 2.560 179.156 176.600 -0.007 0.000 1.049 5 K CA 1.180 57.462 56.287 -0.008 0.000 0.933 5 K CB -0.117 32.379 32.500 -0.007 0.000 0.717 5 K HN 0.159 nan 8.250 nan 0.000 0.442 6 Q N 1.245 121.043 119.800 -0.003 0.000 2.079 6 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 6 Q C 1.829 177.829 176.000 -0.001 0.000 0.974 6 Q CA 1.324 57.122 55.803 -0.007 0.000 0.840 6 Q CB -0.168 28.567 28.738 -0.005 0.000 0.898 6 Q HN 0.258 nan 8.270 nan 0.000 0.430 7 L N -0.313 120.921 121.223 0.018 0.000 2.042 7 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 7 L C 2.315 179.183 176.870 -0.002 0.000 1.076 7 L CA 1.101 55.958 54.840 0.029 0.000 0.749 7 L CB -0.511 41.560 42.059 0.020 0.000 0.893 7 L HN 0.277 nan 8.230 nan 0.000 0.432 8 L N -0.907 120.305 121.223 -0.017 0.000 2.083 8 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 8 L C 1.691 178.557 176.870 -0.007 0.000 1.083 8 L CA 0.315 55.138 54.840 -0.027 0.000 0.752 8 L CB -0.407 41.635 42.059 -0.029 0.000 0.899 8 L HN 0.298 nan 8.230 nan 0.000 0.433 12 A N 1.348 124.255 122.820 0.145 0.000 1.908 12 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 12 A C 1.433 179.147 177.584 0.217 0.000 1.181 12 A CA 2.123 54.265 52.037 0.175 0.000 0.627 12 A CB -0.540 18.508 19.000 0.080 0.000 0.818 12 A HN 0.530 nan 8.150 nan 0.000 0.445 13 D N -0.146 120.357 120.400 0.172 0.000 2.144 13 D HA 0.006 4.646 4.640 -0.000 0.000 0.200 13 D C 2.253 178.654 176.300 0.170 0.000 0.978 13 D CA 1.379 55.486 54.000 0.178 0.000 0.833 13 D CB -0.447 40.480 40.800 0.212 0.000 0.961 13 D HN 0.419 nan 8.370 nan 0.000 0.470 14 A N 0.716 123.653 122.820 0.194 0.000 1.940 14 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 14 A C 2.084 179.772 177.584 0.174 0.000 1.176 14 A CA 1.651 53.806 52.037 0.197 0.000 0.631 14 A CB -0.915 18.261 19.000 0.294 0.000 0.814 14 A HN 0.387 nan 8.150 nan 0.000 0.446 15 H N -1.366 117.796 119.070 0.154 0.000 2.321 15 H HA -0.205 4.351 4.556 -0.000 0.000 0.300 15 H C 2.072 177.440 175.328 0.067 0.000 1.087 15 H CA 1.979 58.001 56.048 -0.042 0.000 1.319 15 H CB -0.462 29.270 29.762 -0.051 0.000 1.379 15 H HN 0.775 nan 8.280 nan 0.000 0.501 16 H N 0.530 119.566 119.070 -0.057 0.000 2.353 16 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 16 H C 2.503 177.671 175.328 -0.268 0.000 1.090 16 H CA 1.327 57.287 56.048 -0.148 0.000 1.327 16 H CB 0.135 29.861 29.762 -0.060 0.000 1.383 16 H HN 0.326 nan 8.280 nan 0.000 0.508 17 L N -0.632 120.366 121.223 -0.375 0.000 2.141 17 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 17 L C 2.530 178.890 176.870 -0.849 0.000 1.094 17 L CA 0.939 55.296 54.840 -0.805 0.000 0.763 17 L CB -0.492 41.099 42.059 -0.780 0.000 0.908 17 L HN 0.381 nan 8.230 nan 0.000 0.437 18 W N 0.384 121.341 121.300 -0.573 0.000 2.335 18 W HA -0.204 4.456 4.660 -0.000 0.000 0.311 18 W C 2.254 178.582 176.519 -0.319 0.000 1.213 18 W CA 1.769 58.903 57.345 -0.352 0.000 1.274 18 W CB -0.214 29.072 29.460 -0.289 0.000 1.148 18 W HN -0.189 nan 8.180 nan 0.000 0.498 19 V N 1.109 120.862 119.914 -0.269 0.000 2.295 19 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 19 V C 2.290 178.095 176.094 -0.482 0.000 1.049 19 V CA 2.408 64.461 62.300 -0.411 0.000 1.024 19 V CB -0.987 30.670 31.823 -0.276 0.000 0.648 19 V HN 0.129 nan 8.190 nan 0.000 0.447 20 K N -0.614 119.452 120.400 -0.557 0.000 2.057 20 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 20 K C 2.070 178.207 176.600 -0.771 0.000 1.049 20 K CA 1.464 57.370 56.287 -0.635 0.000 0.931 20 K CB -0.281 31.793 32.500 -0.709 0.000 0.714 20 K HN 0.310 nan 8.250 nan 0.000 0.440 21 F N 0.751 120.235 119.950 -0.777 0.000 2.269 21 F HA -0.115 4.412 4.527 -0.000 0.000 0.301 21 F C 2.010 177.407 175.800 -0.672 0.000 1.082 21 F CA 1.159 58.739 58.000 -0.700 0.000 1.360 21 F CB -1.045 37.752 39.000 -0.339 0.000 1.041 21 F HN 0.160 nan 8.300 nan 0.000 0.512 22 H N -0.848 117.770 119.070 -0.754 0.000 2.357 22 H HA -0.123 4.433 4.556 -0.000 0.000 0.301 22 H C 2.221 176.810 175.328 -1.231 0.000 1.082 22 H CA 1.583 56.853 56.048 -1.296 0.000 1.342 22 H CB -0.301 28.339 29.762 -1.870 0.000 1.389 22 H HN 0.034 nan 8.280 nan 0.000 0.511 23 N N 0.206 118.545 118.700 -0.602 0.000 2.061 23 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 23 N C 1.380 176.986 175.510 0.160 0.000 1.030 23 N CA 1.607 54.621 53.050 -0.059 0.000 0.856 23 N CB -0.418 38.097 38.487 0.048 0.000 1.023 23 N HN 0.282 nan 8.380 nan 0.000 0.424 24 Y N 0.112 120.331 120.300 -0.135 0.000 2.165 24 Y HA -0.125 4.425 4.550 -0.000 0.000 0.286 24 Y C 2.635 178.502 175.900 -0.054 0.000 1.155 24 Y CA 1.379 59.323 58.100 -0.260 0.000 1.164 24 Y CB -1.571 36.645 38.460 -0.405 0.000 0.978 24 Y HN 0.423 nan 8.280 nan 0.000 0.513 25 H N -1.114 117.891 119.070 -0.107 0.000 2.353 25 H HA -0.184 4.372 4.556 -0.000 0.000 0.300 25 H C 1.623 177.068 175.328 0.196 0.000 1.090 25 H CA 2.275 58.230 56.048 -0.155 0.000 1.327 25 H CB -0.301 29.210 29.762 -0.418 0.000 1.383 25 H HN 0.176 nan 8.280 nan 0.000 0.508 26 W N 0.074 121.530 121.300 0.260 0.000 2.494 26 W HA 0.122 4.782 4.660 -0.000 0.000 0.286 26 W C 1.169 177.864 176.519 0.294 0.000 1.218 26 W CA 0.640 58.134 57.345 0.248 0.000 1.313 26 W CB -0.631 28.963 29.460 0.224 0.000 1.105 26 W HN 0.351 nan 8.180 nan 0.000 0.561 27 N N -0.614 118.422 118.700 0.560 0.000 2.184 27 N HA 0.042 4.782 4.740 -0.000 0.000 0.206 27 N C 0.224 176.021 175.510 0.479 0.000 1.151 27 N CA -0.208 53.135 53.050 0.487 0.000 0.878 27 N CB 1.253 40.031 38.487 0.486 0.000 1.014 27 N HN -0.283 nan 8.380 nan 0.000 0.512 28 V N 1.688 121.891 119.914 0.482 0.000 2.740 28 V HA 0.111 4.231 4.120 -0.000 0.000 0.303 28 V C -0.638 175.688 176.094 0.387 0.000 1.054 28 V CA 0.298 62.834 62.300 0.393 0.000 1.106 28 V CB 0.664 32.618 31.823 0.219 0.000 0.957 28 V HN 0.052 nan 8.190 nan 0.000 0.486 29 K N 4.452 125.013 120.400 0.268 0.000 2.422 29 K HA 0.825 5.145 4.320 -0.000 0.000 0.251 29 K C -0.126 176.567 176.600 0.154 0.000 0.933 29 K CA 0.186 56.590 56.287 0.195 0.000 0.798 29 K CB 1.639 34.201 32.500 0.103 0.000 1.238 29 K HN 1.357 nan 8.250 nan 0.000 0.428 30 G N 0.358 109.237 108.800 0.132 0.000 2.371 30 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.663 30 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.663 30 G C -0.077 174.896 174.900 0.122 0.000 1.311 30 G CA -0.446 44.712 45.100 0.096 0.000 0.985 30 G HN 0.420 nan 8.290 nan 0.000 0.566 31 L N -0.101 121.170 121.223 0.080 0.000 2.079 31 L HA 0.049 4.389 4.340 -0.000 0.000 0.210 31 L C 2.366 179.305 176.870 0.114 0.000 1.081 31 L CA 2.842 57.730 54.840 0.079 0.000 0.752 31 L CB -0.512 41.574 42.059 0.044 0.000 0.896 31 L HN 0.619 nan 8.230 nan 0.000 0.433 32 Q N -1.653 118.206 119.800 0.099 0.000 2.282 32 Q HA 0.016 4.356 4.340 -0.000 0.000 0.205 32 Q C 1.388 177.459 176.000 0.120 0.000 0.915 32 Q CA 0.099 55.954 55.803 0.086 0.000 0.949 32 Q CB -0.603 28.142 28.738 0.013 0.000 1.035 32 Q HN 0.524 nan 8.270 nan 0.000 0.484 33 F N 0.216 120.203 119.950 0.063 0.000 2.063 33 F HA -0.345 4.182 4.527 -0.000 0.000 0.298 33 F C 1.558 177.428 175.800 0.116 0.000 1.105 33 F CA 1.670 59.716 58.000 0.076 0.000 1.215 33 F CB -0.201 38.838 39.000 0.065 0.000 0.972 33 F HN 0.267 nan 8.300 nan 0.000 0.483 34 F N 1.232 121.188 119.950 0.010 0.000 2.146 34 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 34 F C 2.846 178.586 175.800 -0.100 0.000 1.096 34 F CA 1.718 59.662 58.000 -0.094 0.000 1.275 34 F CB -0.907 38.166 39.000 0.121 0.000 1.008 34 F HN 0.148 nan 8.300 nan 0.000 0.480 35 S N 0.549 116.254 115.700 0.007 0.000 2.382 35 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 35 S C 2.059 176.560 174.600 -0.166 0.000 1.027 35 S CA 1.376 59.528 58.200 -0.081 0.000 0.991 35 S CB -0.960 62.238 63.200 -0.004 0.000 0.823 35 S HN 0.320 nan 8.310 nan 0.000 0.469 36 I N 2.147 122.605 120.570 -0.187 0.000 2.315 36 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 36 I C 2.590 178.575 176.117 -0.220 0.000 1.117 36 I CA 1.709 62.894 61.300 -0.191 0.000 1.404 36 I CB -1.723 36.170 38.000 -0.178 0.000 1.071 36 I HN 0.418 nan 8.210 nan 0.000 0.419 37 H N 1.566 120.309 119.070 -0.544 0.000 2.319 37 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 37 H C 2.097 177.220 175.328 -0.342 0.000 1.092 37 H CA 1.916 57.607 56.048 -0.595 0.000 1.302 37 H CB 0.269 29.377 29.762 -1.091 0.000 1.373 37 H HN 0.147 nan 8.280 nan 0.000 0.497 38 E N -0.379 119.551 120.200 -0.451 0.000 2.072 38 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 38 E C 2.123 178.558 176.600 -0.276 0.000 0.985 38 E CA 1.052 57.212 56.400 -0.399 0.000 0.801 38 E CB -0.755 28.691 29.700 -0.423 0.000 0.750 38 E HN 0.614 nan 8.360 nan 0.000 0.452 39 Y N 2.049 122.163 120.300 -0.310 0.000 2.181 39 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 39 Y C 2.479 178.179 175.900 -0.333 0.000 1.146 39 Y CA 2.469 60.406 58.100 -0.272 0.000 1.164 39 Y CB -0.320 37.999 38.460 -0.235 0.000 0.982 39 Y HN 0.122 nan 8.280 nan 0.000 0.515 40 T N -2.371 112.057 114.554 -0.211 0.000 2.995 40 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 40 T C 1.657 175.966 174.700 -0.653 0.000 1.091 40 T CA 1.216 63.111 62.100 -0.343 0.000 1.128 40 T CB -0.352 68.415 68.868 -0.168 0.000 0.891 40 T HN 0.586 nan 8.240 nan 0.000 0.492 41 E N 1.183 120.911 120.200 -0.788 0.000 2.072 41 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 41 E C 2.209 178.122 176.600 -1.145 0.000 0.982 41 E CA 0.892 56.438 56.400 -1.424 0.000 0.803 41 E CB -0.074 29.099 29.700 -0.878 0.000 0.755 41 E HN 0.363 nan 8.360 nan 0.000 0.453 42 K N 0.815 120.812 120.400 -0.672 0.000 2.057 42 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 42 K C 1.786 178.141 176.600 -0.409 0.000 1.049 42 K CA 1.530 57.532 56.287 -0.474 0.000 0.931 42 K CB -0.537 31.726 32.500 -0.396 0.000 0.714 42 K HN 0.194 nan 8.250 nan 0.000 0.440 43 A N 0.208 122.745 122.820 -0.472 0.000 1.902 43 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 43 A C 2.173 179.856 177.584 0.166 0.000 1.181 43 A CA 1.802 53.728 52.037 -0.185 0.000 0.623 43 A CB -1.086 17.660 19.000 -0.422 0.000 0.818 43 A HN 0.605 nan 8.150 nan 0.000 0.443 44 Y N -0.329 119.973 120.300 0.003 0.000 2.314 44 Y HA 0.052 4.602 4.550 -0.000 0.000 0.293 44 Y C 1.762 177.767 175.900 0.175 0.000 1.129 44 Y CA 0.942 59.062 58.100 0.034 0.000 1.201 44 Y CB -0.954 37.186 38.460 -0.534 0.000 0.999 44 Y HN 0.400 nan 8.280 nan 0.000 0.541 45 E N 1.047 121.312 120.200 0.109 0.000 2.077 45 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 45 E C 0.674 177.393 176.600 0.198 0.000 0.989 45 E CA 1.064 57.579 56.400 0.192 0.000 0.800 45 E CB -0.095 29.594 29.700 -0.019 0.000 0.746 45 E HN 0.661 nan 8.360 nan 0.000 0.452 49 E N 0.077 120.403 120.200 0.208 0.000 2.051 49 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 49 E C 1.871 178.605 176.600 0.224 0.000 0.991 49 E CA 1.774 58.285 56.400 0.185 0.000 0.799 49 E CB -0.155 29.640 29.700 0.159 0.000 0.748 49 E HN 0.490 nan 8.360 nan 0.000 0.449 50 L N 0.574 121.968 121.223 0.285 0.000 2.012 50 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 50 L C 2.158 179.210 176.870 0.303 0.000 1.073 50 L CA 1.875 56.926 54.840 0.351 0.000 0.748 50 L CB -0.937 41.353 42.059 0.386 0.000 0.891 50 L HN 0.299 nan 8.230 nan 0.000 0.431 51 F N 0.509 120.525 119.950 0.109 0.000 2.091 51 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 51 F C 2.266 178.074 175.800 0.014 0.000 1.103 51 F CA 2.222 60.249 58.000 0.046 0.000 1.228 51 F CB -0.495 38.494 39.000 -0.019 0.000 0.984 51 F HN 0.321 nan 8.300 nan 0.000 0.477 52 D N -0.702 119.761 120.400 0.105 0.000 2.117 52 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 52 D C 2.226 178.466 176.300 -0.099 0.000 0.982 52 D CA 1.595 55.569 54.000 -0.043 0.000 0.828 52 D CB -0.120 40.718 40.800 0.062 0.000 0.967 52 D HN 0.284 nan 8.370 nan 0.000 0.464 53 S N -1.043 114.635 115.700 -0.037 0.000 2.368 53 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 53 S C 2.302 176.761 174.600 -0.235 0.000 1.029 53 S CA 0.894 59.009 58.200 -0.142 0.000 0.988 53 S CB -0.467 62.677 63.200 -0.093 0.000 0.838 53 S HN 0.460 nan 8.310 nan 0.000 0.462 54 C N 1.790 121.027 119.300 -0.105 0.000 2.432 54 C HA -0.014 4.446 4.460 -0.000 0.000 0.277 54 C C 3.092 177.982 174.990 -0.166 0.000 1.249 54 C CA 0.551 59.516 59.018 -0.089 0.000 1.725 54 C CB -1.537 26.216 27.740 0.021 0.000 2.028 54 C HN 0.675 nan 8.230 nan 0.000 0.477 55 A N 0.554 123.228 122.820 -0.243 0.000 1.883 55 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 55 A C 1.998 179.468 177.584 -0.189 0.000 1.186 55 A CA 1.883 53.761 52.037 -0.266 0.000 0.624 55 A CB -0.636 18.114 19.000 -0.416 0.000 0.822 55 A HN 0.727 nan 8.150 nan 0.000 0.444 56 E N -1.238 118.854 120.200 -0.180 0.000 2.204 56 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 56 E C 2.241 178.755 176.600 -0.144 0.000 0.989 56 E CA 0.927 57.240 56.400 -0.144 0.000 0.824 56 E CB -0.074 29.549 29.700 -0.127 0.000 0.756 56 E HN 0.448 nan 8.360 nan 0.000 0.477 57 R N 0.849 121.239 120.500 -0.183 0.000 2.075 57 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 57 R C 2.058 178.292 176.300 -0.109 0.000 1.126 57 R CA 0.972 56.972 56.100 -0.167 0.000 0.963 57 R CB -0.628 29.535 30.300 -0.229 0.000 0.858 57 R HN 0.002 nan 8.270 nan 0.000 0.435 58 V N 0.884 120.735 119.914 -0.105 0.000 2.287 58 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 58 V C 2.314 178.364 176.094 -0.073 0.000 1.053 58 V CA 1.993 64.246 62.300 -0.079 0.000 1.027 58 V CB -0.505 31.267 31.823 -0.085 0.000 0.646 58 V HN 0.299 nan 8.190 nan 0.000 0.447 59 L N -0.643 120.530 121.223 -0.084 0.000 2.046 59 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 59 L C 2.687 179.522 176.870 -0.059 0.000 1.077 59 L CA 1.694 56.492 54.840 -0.070 0.000 0.747 59 L CB -0.655 41.359 42.059 -0.075 0.000 0.896 59 L HN 0.364 nan 8.230 nan 0.000 0.432 60 Q N -0.111 119.650 119.800 -0.065 0.000 2.135 60 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 60 Q C 2.049 178.024 176.000 -0.043 0.000 0.981 60 Q CA 1.243 57.014 55.803 -0.054 0.000 0.856 60 Q CB -0.109 28.591 28.738 -0.063 0.000 0.902 60 Q HN 0.517 nan 8.270 nan 0.000 0.425 61 L N -0.866 120.330 121.223 -0.044 0.000 2.599 61 L HA 0.127 4.467 4.340 -0.000 0.000 0.230 61 L C 0.978 177.830 176.870 -0.029 0.000 1.141 61 L CA 0.372 55.193 54.840 -0.032 0.000 0.877 61 L CB 0.015 42.056 42.059 -0.030 0.000 1.009 61 L HN 0.446 nan 8.230 nan 0.000 0.447 62 G N -0.127 108.653 108.800 -0.033 0.000 2.141 62 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.231 62 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.231 62 G C 0.011 174.893 174.900 -0.030 0.000 0.984 62 G CA 0.040 45.123 45.100 -0.029 0.000 0.660 62 G HN 0.355 nan 8.290 nan 0.000 0.525 63 E N -0.026 120.152 120.200 -0.036 0.000 2.281 63 E HA 0.731 5.081 4.350 -0.000 0.000 0.257 63 E C 0.168 176.741 176.600 -0.045 0.000 0.971 63 E CA -0.810 55.568 56.400 -0.037 0.000 0.839 63 E CB 0.759 30.438 29.700 -0.035 0.000 1.238 63 E HN 0.215 nan 8.360 nan 0.000 0.412 64 K N 0.746 121.119 120.400 -0.045 0.000 2.201 64 K HA 0.605 4.925 4.320 -0.000 0.000 0.278 64 K C -0.517 176.042 176.600 -0.068 0.000 1.027 64 K CA -0.672 55.583 56.287 -0.053 0.000 0.909 64 K CB 1.549 34.022 32.500 -0.044 0.000 1.062 64 K HN 0.541 nan 8.250 nan 0.000 0.465 65 A N 3.455 126.222 122.820 -0.089 0.000 2.386 65 A HA 0.178 4.498 4.320 -0.000 0.000 0.246 65 A C 0.251 177.772 177.584 -0.105 0.000 1.089 65 A CA -0.351 51.613 52.037 -0.121 0.000 0.790 65 A CB -0.020 18.877 19.000 -0.171 0.000 1.042 65 A HN 0.748 nan 8.150 nan 0.000 0.497 66 I N 0.876 121.375 120.570 -0.118 0.000 2.533 66 I HA 0.070 4.240 4.170 -0.000 0.000 0.284 66 I C 1.402 177.473 176.117 -0.076 0.000 1.109 66 I CA 0.662 61.913 61.300 -0.082 0.000 1.412 66 I CB 0.896 38.858 38.000 -0.062 0.000 1.396 66 I HN 0.860 nan 8.210 nan 0.000 0.543 67 T N 0.837 115.361 114.554 -0.050 0.000 2.985 67 T HA 0.071 4.421 4.350 -0.000 0.000 0.254 67 T C 0.389 175.074 174.700 -0.025 0.000 1.021 67 T CA -0.224 61.857 62.100 -0.031 0.000 0.957 67 T CB -0.001 68.848 68.868 -0.032 0.000 1.047 67 T HN 0.579 nan 8.240 nan 0.000 0.511 68 C N 4.072 123.352 119.300 -0.033 0.000 2.285 68 C HA 0.435 4.895 4.460 -0.000 0.000 0.335 68 C C 2.060 177.016 174.990 -0.056 0.000 1.267 68 C CA -0.604 58.393 59.018 -0.035 0.000 1.762 68 C CB 0.595 28.319 27.740 -0.027 0.000 2.365 68 C HN 0.707 nan 8.230 nan 0.000 0.527 69 Q N 4.006 123.765 119.800 -0.069 0.000 2.291 69 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 69 Q C 1.760 177.722 176.000 -0.063 0.000 0.976 69 Q CA 1.501 57.235 55.803 -0.115 0.000 0.875 69 Q CB -0.047 28.638 28.738 -0.089 0.000 0.927 69 Q HN 0.877 nan 8.270 nan 0.000 0.450 70 K N 0.941 121.321 120.400 -0.033 0.000 2.031 70 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 70 K C 1.994 178.583 176.600 -0.018 0.000 1.049 70 K CA 1.200 57.478 56.287 -0.015 0.000 0.939 70 K CB 0.068 32.562 32.500 -0.010 0.000 0.717 70 K HN 0.115 nan 8.250 nan 0.000 0.438 71 V N 2.209 122.108 119.914 -0.025 0.000 2.332 71 V HA -0.211 3.908 4.120 -0.000 0.000 0.248 71 V C 1.762 177.843 176.094 -0.022 0.000 1.055 71 V CA 1.236 63.522 62.300 -0.022 0.000 1.038 71 V CB -0.428 31.380 31.823 -0.024 0.000 0.651 71 V HN 0.241 nan 8.190 nan 0.000 0.450 75 N N 1.446 120.131 118.700 -0.024 0.000 2.422 75 N HA 0.141 4.881 4.740 -0.000 0.000 0.181 75 N C 0.277 175.770 175.510 -0.029 0.000 1.080 75 N CA 0.742 53.782 53.050 -0.017 0.000 0.893 75 N CB 0.335 38.821 38.487 -0.002 0.000 0.973 75 N HN 0.143 nan 8.380 nan 0.000 0.456 76 A N 0.785 123.562 122.820 -0.073 0.000 2.477 76 A HA 0.198 4.518 4.320 -0.000 0.000 0.246 76 A C 0.743 178.212 177.584 -0.192 0.000 1.078 76 A CA 0.265 52.213 52.037 -0.149 0.000 0.770 76 A CB 0.301 19.091 19.000 -0.349 0.000 1.011 76 A HN 0.211 nan 8.150 nan 0.000 0.494 77 K N 1.088 121.407 120.400 -0.136 0.000 2.520 77 K HA 0.101 4.421 4.320 -0.000 0.000 0.206 77 K C 0.531 176.916 176.600 -0.360 0.000 1.122 77 K CA 0.404 56.620 56.287 -0.119 0.000 1.045 77 K CB 0.677 33.218 32.500 0.069 0.000 0.932 77 K HN 0.810 nan 8.250 nan 0.000 0.571 78 S N 1.449 116.826 115.700 -0.539 0.000 2.600 78 S HA 0.281 4.751 4.470 -0.000 0.000 0.265 78 S C -2.543 171.866 174.600 -0.320 0.000 1.325 78 S CA -1.086 56.545 58.200 -0.948 0.000 1.002 78 S CB 0.505 63.424 63.200 -0.468 0.000 0.921 78 S HN -0.180 nan 8.310 nan 0.000 0.554 79 P HA 0.226 nan 4.420 nan 0.000 0.264 79 P C -0.753 176.594 177.300 0.078 0.000 1.193 79 P CA -0.023 63.050 63.100 -0.045 0.000 0.763 79 P CB 0.221 31.923 31.700 0.003 0.000 0.810 80 K N 1.975 122.426 120.400 0.084 0.000 2.350 80 K HA 0.335 4.655 4.320 -0.000 0.000 0.279 80 K C -0.521 176.150 176.600 0.118 0.000 1.027 80 K CA -0.017 56.344 56.287 0.124 0.000 0.969 80 K CB 0.428 32.977 32.500 0.082 0.000 0.954 80 K HN 0.128 nan 8.250 nan 0.000 0.474 81 V N 3.323 123.317 119.914 0.133 0.000 2.444 81 V HA 0.352 4.472 4.120 -0.000 0.000 0.294 81 V C 0.407 176.597 176.094 0.160 0.000 1.022 81 V CA -0.402 62.002 62.300 0.174 0.000 0.850 81 V CB 1.435 33.400 31.823 0.238 0.000 0.992 81 V HN 0.952 nan 8.190 nan 0.000 0.426 82 A N 5.150 128.054 122.820 0.140 0.000 2.044 82 A HA 0.213 4.533 4.320 -0.000 0.000 0.213 82 A C 1.124 178.761 177.584 0.088 0.000 1.169 82 A CA 0.468 52.564 52.037 0.100 0.000 0.724 82 A CB 0.046 19.086 19.000 0.067 0.000 0.840 82 A HN 0.692 nan 8.150 nan 0.000 0.463 83 K N 0.734 121.195 120.400 0.102 0.000 2.180 83 K HA 0.255 4.575 4.320 -0.000 0.000 0.251 83 K C -0.549 176.008 176.600 -0.073 0.000 1.014 83 K CA 0.484 56.743 56.287 -0.048 0.000 0.913 83 K CB 0.328 32.717 32.500 -0.186 0.000 1.008 83 K HN 0.372 nan 8.250 nan 0.000 0.490 84 D N -0.452 119.793 120.400 -0.258 0.000 2.712 84 D HA 0.108 4.748 4.640 -0.000 0.000 0.300 84 D C -0.938 175.181 176.300 -0.303 0.000 1.521 84 D CA -0.322 53.594 54.000 -0.140 0.000 0.790 84 D CB -0.347 40.467 40.800 0.024 0.000 1.155 84 D HN 0.305 nan 8.370 nan 0.000 0.456 85 C N 0.430 119.246 119.300 -0.806 0.000 3.113 85 C HA 0.796 5.256 4.460 -0.000 0.000 0.376 85 C C -2.220 172.264 174.990 -0.844 0.000 1.077 85 C CA -0.561 58.134 59.018 -0.538 0.000 1.253 85 C CB 0.083 27.684 27.740 -0.231 0.000 1.637 85 C HN 0.194 nan 8.230 nan 0.000 0.535 86 F N 2.698 122.691 119.950 0.073 0.000 2.631 86 F HA 0.620 5.147 4.527 -0.000 0.000 0.308 86 F C 0.596 176.410 175.800 0.022 0.000 1.097 86 F CA -0.432 57.586 58.000 0.031 0.000 0.952 86 F CB 1.879 40.882 39.000 0.006 0.000 1.307 86 F HN 0.665 nan 8.300 nan 0.000 0.450 87 T N -1.587 113.077 114.554 0.182 0.000 2.874 87 T HA 0.362 4.712 4.350 -0.000 0.000 0.281 87 T C -2.293 172.446 174.700 0.064 0.000 0.994 87 T CA -1.863 60.297 62.100 0.101 0.000 1.015 87 T CB 1.742 70.639 68.868 0.049 0.000 1.028 87 T HN 0.265 nan 8.240 nan 0.000 0.523 88 P HA 0.018 nan 4.420 nan 0.000 0.216 88 P C 1.735 178.976 177.300 -0.099 0.000 1.153 88 P CA 0.817 63.892 63.100 -0.042 0.000 0.848 88 P CB -0.079 31.601 31.700 -0.033 0.000 0.787 89 L N -0.617 120.564 121.223 -0.071 0.000 2.083 89 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 89 L C 2.574 179.380 176.870 -0.107 0.000 1.083 89 L CA 1.541 56.326 54.840 -0.093 0.000 0.752 89 L CB -0.815 41.206 42.059 -0.063 0.000 0.899 89 L HN 0.028 nan 8.230 nan 0.000 0.433 90 E N 0.009 120.170 120.200 -0.064 0.000 2.038 90 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 90 E C 2.235 178.707 176.600 -0.213 0.000 1.000 90 E CA 1.804 58.171 56.400 -0.054 0.000 0.803 90 E CB 0.023 29.776 29.700 0.089 0.000 0.750 90 E HN 0.204 nan 8.360 nan 0.000 0.448 91 V N 1.015 120.740 119.914 -0.315 0.000 2.324 91 V HA -0.296 3.824 4.120 -0.000 0.000 0.250 91 V C 2.323 178.076 176.094 -0.568 0.000 1.060 91 V CA 1.964 63.873 62.300 -0.651 0.000 1.042 91 V CB -0.430 31.072 31.823 -0.535 0.000 0.650 91 V HN 0.353 nan 8.190 nan 0.000 0.450 92 I N -0.098 120.243 120.570 -0.381 0.000 2.315 92 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 92 I C 2.559 178.506 176.117 -0.283 0.000 1.117 92 I CA 1.564 62.654 61.300 -0.350 0.000 1.404 92 I CB -0.334 37.488 38.000 -0.295 0.000 1.071 92 I HN 0.334 nan 8.210 nan 0.000 0.419 93 E N 1.510 121.573 120.200 -0.227 0.000 2.106 93 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 93 E C 2.098 178.599 176.600 -0.164 0.000 0.984 93 E CA 1.464 57.770 56.400 -0.156 0.000 0.806 93 E CB -0.272 29.366 29.700 -0.104 0.000 0.750 93 E HN 0.430 nan 8.360 nan 0.000 0.458 94 L N -0.069 120.999 121.223 -0.259 0.000 2.072 94 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 94 L C 2.547 179.300 176.870 -0.195 0.000 1.079 94 L CA 0.902 55.599 54.840 -0.239 0.000 0.752 94 L CB -0.370 41.421 42.059 -0.447 0.000 0.906 94 L HN 0.177 nan 8.230 nan 0.000 0.436 95 I N 0.026 120.382 120.570 -0.358 0.000 2.208 95 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 95 I C 2.749 178.668 176.117 -0.329 0.000 1.097 95 I CA 1.386 62.452 61.300 -0.389 0.000 1.363 95 I CB -0.315 37.344 38.000 -0.568 0.000 1.051 95 I HN 0.280 nan 8.210 nan 0.000 0.413 96 K N 0.893 121.173 120.400 -0.200 0.000 2.044 96 K HA -0.274 4.046 4.320 -0.000 0.000 0.210 96 K C 2.127 178.762 176.600 0.059 0.000 1.049 96 K CA 1.826 58.090 56.287 -0.039 0.000 0.927 96 K CB -0.087 32.391 32.500 -0.036 0.000 0.713 96 K HN 0.378 nan 8.250 nan 0.000 0.443 97 Q N 0.185 120.006 119.800 0.036 0.000 2.084 97 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 97 Q C 1.776 177.877 176.000 0.168 0.000 0.978 97 Q CA 1.626 57.486 55.803 0.095 0.000 0.844 97 Q CB 0.009 28.786 28.738 0.065 0.000 0.898 97 Q HN 0.388 nan 8.270 nan 0.000 0.426 98 D N -0.266 120.237 120.400 0.171 0.000 2.117 98 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 98 D C 1.689 178.248 176.300 0.432 0.000 0.987 98 D CA 1.193 55.365 54.000 0.287 0.000 0.829 98 D CB -0.193 40.840 40.800 0.389 0.000 0.961 98 D HN 0.267 nan 8.370 nan 0.000 0.460 99 Y N 1.523 121.940 120.300 0.195 0.000 2.293 99 Y HA -0.042 4.508 4.550 -0.000 0.000 0.291 99 Y C 2.313 178.270 175.900 0.095 0.000 1.137 99 Y CA 0.325 58.505 58.100 0.133 0.000 1.202 99 Y CB -0.593 38.014 38.460 0.246 0.000 0.990 99 Y HN 0.133 nan 8.280 nan 0.000 0.537 100 E N -1.167 119.204 120.200 0.285 0.000 2.077 100 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 100 E C 1.929 178.618 176.600 0.149 0.000 0.989 100 E CA 1.355 57.869 56.400 0.189 0.000 0.800 100 E CB -0.464 29.332 29.700 0.161 0.000 0.746 100 E HN 0.507 nan 8.360 nan 0.000 0.452 101 Y N 1.500 121.846 120.300 0.077 0.000 2.114 101 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 101 Y C 2.000 177.884 175.900 -0.028 0.000 1.143 101 Y CA 1.479 59.599 58.100 0.033 0.000 1.135 101 Y CB -0.252 38.237 38.460 0.048 0.000 0.980 101 Y HN -0.058 nan 8.280 nan 0.000 0.499 102 L N -0.532 120.711 121.223 0.033 0.000 2.012 102 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 102 L C 2.499 179.255 176.870 -0.189 0.000 1.073 102 L CA 1.479 56.186 54.840 -0.222 0.000 0.748 102 L CB -0.811 41.060 42.059 -0.313 0.000 0.891 102 L HN 0.386 nan 8.230 nan 0.000 0.431 103 L N 0.205 121.400 121.223 -0.046 0.000 2.042 103 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 103 L C 2.598 179.482 176.870 0.024 0.000 1.076 103 L CA 2.108 57.002 54.840 0.091 0.000 0.749 103 L CB -0.672 41.462 42.059 0.124 0.000 0.893 103 L HN 0.150 nan 8.230 nan 0.000 0.432 104 A N -1.006 121.772 122.820 -0.071 0.000 1.933 104 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 104 A C 2.142 179.617 177.584 -0.183 0.000 1.175 104 A CA 1.561 53.534 52.037 -0.108 0.000 0.628 104 A CB -0.528 18.398 19.000 -0.123 0.000 0.814 104 A HN 0.546 nan 8.150 nan 0.000 0.444 105 E N -0.537 119.454 120.200 -0.348 0.000 2.072 105 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 105 E C 1.666 178.103 176.600 -0.271 0.000 0.985 105 E CA 0.879 57.043 56.400 -0.393 0.000 0.801 105 E CB -0.501 28.839 29.700 -0.600 0.000 0.750 105 E HN 0.657 nan 8.360 nan 0.000 0.452 106 F N 1.638 121.498 119.950 -0.151 0.000 2.171 106 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 106 F C 2.292 178.040 175.800 -0.086 0.000 1.090 106 F CA 1.100 59.027 58.000 -0.122 0.000 1.293 106 F CB -0.264 38.656 39.000 -0.133 0.000 1.013 106 F HN -0.034 nan 8.300 nan 0.000 0.486 107 K N 0.151 120.607 120.400 0.093 0.000 2.057 107 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 107 K C 2.021 178.632 176.600 0.017 0.000 1.050 107 K CA 1.154 57.468 56.287 0.045 0.000 0.935 107 K CB -0.169 32.346 32.500 0.025 0.000 0.715 107 K HN 0.183 nan 8.250 nan 0.000 0.439 108 K N 0.706 121.095 120.400 -0.018 0.000 2.057 108 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 108 K C 2.094 178.694 176.600 -0.001 0.000 1.049 108 K CA 0.992 57.265 56.287 -0.024 0.000 0.931 108 K CB -0.193 32.271 32.500 -0.060 0.000 0.714 108 K HN 0.022 nan 8.250 nan 0.000 0.440 109 L N 2.215 123.445 121.223 0.012 0.000 2.046 109 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 109 L C 1.936 178.849 176.870 0.071 0.000 1.077 109 L CA 1.705 56.577 54.840 0.053 0.000 0.747 109 L CB -0.749 41.373 42.059 0.105 0.000 0.896 109 L HN 0.249 nan 8.230 nan 0.000 0.432 110 N N -0.836 117.906 118.700 0.070 0.000 2.084 110 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 110 N C 1.633 177.165 175.510 0.036 0.000 1.030 110 N CA 1.435 54.517 53.050 0.054 0.000 0.849 110 N CB 0.067 38.578 38.487 0.040 0.000 1.012 110 N HN 0.381 nan 8.380 nan 0.000 0.423 111 E N 1.050 121.266 120.200 0.026 0.000 2.058 111 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 111 E C 1.989 178.600 176.600 0.018 0.000 0.997 111 E CA 1.082 57.492 56.400 0.017 0.000 0.801 111 E CB -0.700 29.006 29.700 0.010 0.000 0.746 111 E HN 0.479 nan 8.360 nan 0.000 0.450 112 A N 1.517 124.349 122.820 0.020 0.000 1.892 112 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 112 A C 2.449 180.049 177.584 0.026 0.000 1.188 112 A CA 2.685 54.734 52.037 0.020 0.000 0.631 112 A CB -0.799 18.213 19.000 0.020 0.000 0.822 112 A HN 0.292 nan 8.150 nan 0.000 0.447 113 A N -0.378 122.466 122.820 0.039 0.000 1.877 113 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 113 A C 1.915 179.517 177.584 0.031 0.000 1.186 113 A CA 1.732 53.795 52.037 0.043 0.000 0.620 113 A CB -0.651 18.389 19.000 0.066 0.000 0.822 113 A HN 0.648 nan 8.150 nan 0.000 0.443 114 E N -0.137 120.079 120.200 0.027 0.000 2.085 114 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 114 E C 2.054 178.663 176.600 0.014 0.000 0.994 114 E CA 1.592 58.004 56.400 0.019 0.000 0.801 114 E CB -0.188 29.521 29.700 0.016 0.000 0.743 114 E HN 0.612 nan 8.360 nan 0.000 0.453 115 K N 0.709 121.117 120.400 0.014 0.000 2.097 115 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 115 K C 1.589 178.194 176.600 0.009 0.000 1.049 115 K CA 1.074 57.367 56.287 0.010 0.000 0.933 115 K CB 0.019 32.524 32.500 0.009 0.000 0.717 115 K HN 0.132 nan 8.250 nan 0.000 0.442 116 E N 0.434 120.641 120.200 0.012 0.000 2.476 116 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 116 E C -0.382 176.225 176.600 0.010 0.000 1.064 116 E CA -0.104 56.302 56.400 0.010 0.000 0.866 116 E CB 0.318 30.025 29.700 0.011 0.000 0.952 116 E HN 0.064 nan 8.360 nan 0.000 0.492 117 S N 1.710 117.417 115.700 0.011 0.000 3.581 117 S HA -0.181 4.289 4.470 -0.000 0.000 0.354 117 S C -0.109 174.499 174.600 0.013 0.000 1.059 117 S CA 0.988 59.194 58.200 0.011 0.000 1.060 117 S CB -1.100 62.105 63.200 0.007 0.000 0.908 117 S HN 0.432 nan 8.310 nan 0.000 0.475 118 D N 1.732 122.144 120.400 0.019 0.000 2.494 118 D HA 0.322 4.962 4.640 -0.000 0.000 0.217 118 D C 1.445 177.764 176.300 0.030 0.000 1.153 118 D CA 0.366 54.379 54.000 0.022 0.000 0.954 118 D CB 0.578 41.394 40.800 0.027 0.000 1.034 118 D HN 0.424 nan 8.370 nan 0.000 0.518 119 T N -0.165 114.404 114.554 0.024 0.000 2.867 119 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 119 T C 1.691 176.415 174.700 0.040 0.000 1.057 119 T CA 1.280 63.397 62.100 0.027 0.000 1.136 119 T CB -0.205 68.674 68.868 0.018 0.000 0.874 119 T HN 0.208 nan 8.240 nan 0.000 0.466 120 T N 2.102 116.678 114.554 0.036 0.000 2.701 120 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 120 T C 2.271 177.025 174.700 0.089 0.000 1.040 120 T CA 1.896 64.022 62.100 0.043 0.000 1.147 120 T CB -0.948 67.928 68.868 0.013 0.000 0.865 120 T HN 0.508 nan 8.240 nan 0.000 0.426 121 T N 2.204 116.813 114.554 0.092 0.000 2.720 121 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 121 T C 2.357 177.179 174.700 0.204 0.000 1.037 121 T CA 1.173 63.378 62.100 0.175 0.000 1.144 121 T CB -0.590 68.357 68.868 0.131 0.000 0.864 121 T HN 0.412 nan 8.240 nan 0.000 0.444 122 A N 1.595 124.485 122.820 0.117 0.000 1.883 122 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 122 A C 2.677 180.304 177.584 0.073 0.000 1.186 122 A CA 1.981 54.068 52.037 0.083 0.000 0.624 122 A CB -1.192 17.838 19.000 0.050 0.000 0.822 122 A HN 0.526 nan 8.150 nan 0.000 0.444 123 A N -1.248 121.621 122.820 0.081 0.000 1.933 123 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 123 A C 2.044 179.680 177.584 0.086 0.000 1.175 123 A CA 1.635 53.709 52.037 0.061 0.000 0.628 123 A CB -0.715 18.320 19.000 0.058 0.000 0.814 123 A HN 0.770 nan 8.150 nan 0.000 0.444 124 F N 1.270 121.214 119.950 -0.009 0.000 2.102 124 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 124 F C 2.452 178.226 175.800 -0.043 0.000 1.105 124 F CA 1.165 59.157 58.000 -0.014 0.000 1.239 124 F CB -0.668 38.348 39.000 0.026 0.000 0.991 124 F HN 0.240 nan 8.300 nan 0.000 0.474 125 A N 0.070 122.798 122.820 -0.154 0.000 1.908 125 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 125 A C 2.175 179.600 177.584 -0.265 0.000 1.181 125 A CA 2.027 53.939 52.037 -0.209 0.000 0.627 125 A CB -0.904 18.125 19.000 0.049 0.000 0.818 125 A HN 0.646 nan 8.150 nan 0.000 0.445 126 Q N -1.287 118.423 119.800 -0.149 0.000 2.187 126 Q HA -0.114 4.225 4.340 -0.000 0.000 0.199 126 Q C 2.071 177.970 176.000 -0.168 0.000 0.957 126 Q CA 1.133 56.864 55.803 -0.120 0.000 0.857 126 Q CB -0.047 28.657 28.738 -0.056 0.000 0.929 126 Q HN 0.854 nan 8.270 nan 0.000 0.453 127 E N 0.843 120.926 120.200 -0.196 0.000 2.072 127 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 127 E C 1.607 178.019 176.600 -0.314 0.000 0.985 127 E CA 0.828 57.109 56.400 -0.198 0.000 0.801 127 E CB 0.180 29.794 29.700 -0.142 0.000 0.750 127 E HN 0.312 nan 8.360 nan 0.000 0.452 128 N N 0.404 118.783 118.700 -0.536 0.000 2.270 128 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 128 N C 2.014 177.279 175.510 -0.408 0.000 1.016 128 N CA 0.747 53.374 53.050 -0.705 0.000 0.870 128 N CB -0.004 37.483 38.487 -1.666 0.000 0.979 128 N HN 0.263 nan 8.380 nan 0.000 0.431 129 I N 1.428 121.808 120.570 -0.317 0.000 2.226 129 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 129 I C 2.426 178.503 176.117 -0.067 0.000 1.100 129 I CA 0.908 62.153 61.300 -0.090 0.000 1.374 129 I CB -0.239 37.727 38.000 -0.057 0.000 1.057 129 I HN 0.057 nan 8.210 nan 0.000 0.413 130 A N 0.699 123.446 122.820 -0.121 0.000 1.902 130 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 130 A C 2.387 179.892 177.584 -0.132 0.000 1.181 130 A CA 1.993 53.969 52.037 -0.102 0.000 0.623 130 A CB -0.538 18.398 19.000 -0.107 0.000 0.818 130 A HN 0.385 nan 8.150 nan 0.000 0.443 131 K N -1.609 118.646 120.400 -0.242 0.000 2.026 131 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 131 K C 1.771 178.102 176.600 -0.448 0.000 1.048 131 K CA 1.893 57.945 56.287 -0.391 0.000 0.929 131 K CB -0.371 31.761 32.500 -0.613 0.000 0.713 131 K HN 0.504 nan 8.250 nan 0.000 0.439 132 Y N 1.252 121.473 120.300 -0.131 0.000 2.395 132 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 132 Y C 2.047 177.963 175.900 0.027 0.000 1.123 132 Y CA 1.026 59.077 58.100 -0.082 0.000 1.227 132 Y CB 0.018 38.429 38.460 -0.081 0.000 1.012 132 Y HN 0.212 nan 8.280 nan 0.000 0.552 133 E N 0.389 120.657 120.200 0.115 0.000 2.072 133 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 133 E C 2.100 178.788 176.600 0.147 0.000 0.985 133 E CA 1.164 57.635 56.400 0.119 0.000 0.801 133 E CB -0.077 29.660 29.700 0.061 0.000 0.750 133 E HN 0.372 nan 8.360 nan 0.000 0.452 134 K N 0.792 121.251 120.400 0.098 0.000 2.002 134 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 134 K C 2.298 179.045 176.600 0.243 0.000 1.048 134 K CA 1.585 57.978 56.287 0.178 0.000 0.930 134 K CB -0.013 32.541 32.500 0.090 0.000 0.714 134 K HN -0.076 nan 8.250 nan 0.000 0.438 135 S N 1.412 117.194 115.700 0.136 0.000 2.370 135 S HA -0.116 4.354 4.470 -0.000 0.000 0.226 135 S C 1.895 176.629 174.600 0.224 0.000 1.033 135 S CA 1.262 59.566 58.200 0.174 0.000 1.011 135 S CB -0.231 63.078 63.200 0.182 0.000 0.852 135 S HN 0.275 nan 8.310 nan 0.000 0.457 136 L N -0.217 121.165 121.223 0.266 0.000 2.141 136 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 136 L C 1.460 178.452 176.870 0.203 0.000 1.094 136 L CA 0.396 55.385 54.840 0.248 0.000 0.763 136 L CB -0.225 41.988 42.059 0.258 0.000 0.908 136 L HN 0.465 nan 8.230 nan 0.000 0.437 140 G N 1.190 109.926 108.800 -0.106 0.000 2.418 140 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 140 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 140 G C 1.615 176.442 174.900 -0.122 0.000 1.158 140 G CA 1.151 46.209 45.100 -0.071 0.000 0.771 140 G HN 0.445 nan 8.290 nan 0.000 0.545 141 A N 0.120 122.798 122.820 -0.237 0.000 1.969 141 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 141 A C 2.487 179.957 177.584 -0.190 0.000 1.169 141 A CA 2.241 54.137 52.037 -0.234 0.000 0.635 141 A CB -0.684 18.061 19.000 -0.423 0.000 0.810 141 A HN 0.279 nan 8.150 nan 0.000 0.445 142 T N 0.292 114.719 114.554 -0.212 0.000 2.867 142 T HA -0.010 4.339 4.350 -0.000 0.000 0.268 142 T C 1.590 176.208 174.700 -0.136 0.000 1.057 142 T CA 1.278 63.270 62.100 -0.180 0.000 1.136 142 T CB -0.260 68.481 68.868 -0.212 0.000 0.874 142 T HN 0.376 nan 8.240 nan 0.000 0.466 143 L N 0.182 121.333 121.223 -0.121 0.000 2.418 143 L HA 0.150 4.490 4.340 -0.000 0.000 0.218 143 L C 1.332 178.163 176.870 -0.065 0.000 1.125 143 L CA 0.361 55.147 54.840 -0.091 0.000 0.835 143 L CB -0.220 41.790 42.059 -0.081 0.000 0.953 143 L HN 0.243 nan 8.230 nan 0.000 0.454 144 Q N -0.125 119.636 119.800 -0.064 0.000 2.382 144 Q HA 0.341 4.681 4.340 -0.000 0.000 0.229 144 Q C 0.244 176.221 176.000 -0.037 0.000 1.006 144 Q CA -0.129 55.649 55.803 -0.041 0.000 0.916 144 Q CB 1.131 29.850 28.738 -0.032 0.000 1.235 144 Q HN 0.205 nan 8.270 nan 0.000 0.512 145 G N -0.340 108.446 108.800 -0.023 0.000 2.417 145 G HA2 0.572 4.532 3.960 -0.000 0.000 0.334 145 G HA3 0.572 4.532 3.960 -0.000 0.000 0.334 145 G C -1.069 173.824 174.900 -0.011 0.000 1.150 145 G CA -0.536 44.553 45.100 -0.019 0.000 0.923 145 G HN 0.653 nan 8.290 nan 0.000 0.485 146 A N -0.288 122.526 122.820 -0.010 0.000 2.322 146 A HA 0.586 4.906 4.320 -0.000 0.000 0.269 146 A C 0.829 178.414 177.584 0.001 0.000 1.094 146 A CA 0.009 52.044 52.037 -0.003 0.000 0.807 146 A CB 0.023 19.020 19.000 -0.004 0.000 1.047 146 A HN 1.737 nan 8.150 nan 0.000 0.487 147 C N 0.000 119.304 119.300 0.006 0.000 2.653 147 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 147 C CA 0.000 59.023 59.018 0.007 0.000 1.963 147 C CB 0.000 27.747 27.740 0.011 0.000 2.134 147 C HN 0.000 nan 8.230 nan 0.000 0.568