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 3mnv_1_A DATA FIRST_RESID -1 DATA SEQUENCE RLDIQLTQSP SSLAMSGGQK VTMRcKSSQS LRNYLAWYQQ KPGQSPKLLV DATA SEQUENCE YFASIRESGV PDRFIGSGSG TDFTLTISSV QAEDLADYFc LQHYNTPWTF DATA SEQUENCE GGGTKLEIKR TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNRGE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.329 176.300 0.048 0.000 0.893 -1 R CA 0.000 56.127 56.100 0.044 0.000 0.921 -1 R CB 0.000 30.317 30.300 0.029 0.000 0.687 0 L N 3.300 124.560 121.223 0.062 0.000 2.676 0 L HA 0.355 4.695 4.340 0.000 0.000 0.262 0 L C -1.443 175.464 176.870 0.062 0.000 0.932 0 L CA -0.527 54.347 54.840 0.057 0.000 0.932 0 L CB 2.038 44.135 42.059 0.062 0.000 1.355 0 L HN 0.495 nan 8.230 nan 0.000 0.421 1 D N 5.391 125.820 120.400 0.049 0.000 2.412 1 D HA 0.302 4.942 4.640 0.000 0.000 0.257 1 D C -0.219 176.107 176.300 0.043 0.000 1.217 1 D CA 0.876 54.906 54.000 0.049 0.000 0.897 1 D CB 0.707 41.532 40.800 0.041 0.000 1.132 1 D HN 0.309 nan 8.370 nan 0.000 0.493 2 I N 2.957 123.554 120.570 0.045 0.000 2.362 2 I HA 0.077 4.247 4.170 0.000 0.000 0.289 2 I C 0.384 176.518 176.117 0.028 0.000 0.994 2 I CA -0.876 60.440 61.300 0.028 0.000 1.158 2 I CB 1.418 39.428 38.000 0.015 0.000 1.315 2 I HN -0.022 nan 8.210 nan 0.000 0.451 3 Q N 6.190 126.006 119.800 0.027 0.000 2.288 3 Q HA 0.502 4.842 4.340 0.000 0.000 0.254 3 Q C -0.838 175.179 176.000 0.029 0.000 0.932 3 Q CA -0.282 55.542 55.803 0.035 0.000 0.902 3 Q CB 1.905 30.666 28.738 0.039 0.000 1.203 3 Q HN 0.545 nan 8.270 nan 0.000 0.415 4 L N 2.327 123.571 121.223 0.036 0.000 2.313 4 L HA 0.455 4.795 4.340 0.000 0.000 0.283 4 L C -0.157 176.751 176.870 0.063 0.000 1.013 4 L CA -0.490 54.370 54.840 0.032 0.000 0.816 4 L CB 1.826 43.886 42.059 0.002 0.000 1.236 4 L HN 0.427 nan 8.230 nan 0.000 0.419 5 T N 2.691 117.286 114.554 0.069 0.000 2.772 5 T HA 0.347 4.697 4.350 0.000 0.000 0.288 5 T C -0.319 174.442 174.700 0.102 0.000 0.994 5 T CA -0.544 61.606 62.100 0.082 0.000 0.951 5 T CB 1.384 70.295 68.868 0.071 0.000 0.933 5 T HN 0.468 nan 8.240 nan 0.000 0.447 6 Q N 2.052 121.921 119.800 0.116 0.000 2.256 6 Q HA 0.668 5.008 4.340 0.000 0.000 0.257 6 Q C -0.297 175.781 176.000 0.130 0.000 0.936 6 Q CA -0.686 55.206 55.803 0.148 0.000 0.903 6 Q CB 1.591 30.429 28.738 0.165 0.000 1.263 6 Q HN 0.831 nan 8.270 nan 0.000 0.440 7 S N 1.396 117.180 115.700 0.141 0.000 2.579 7 S HA 0.707 5.177 4.470 0.000 0.000 0.272 7 S C -2.818 171.842 174.600 0.100 0.000 1.141 7 S CA -1.383 56.880 58.200 0.104 0.000 0.843 7 S CB 2.070 65.320 63.200 0.083 0.000 1.122 7 S HN 0.335 nan 8.310 nan 0.000 0.468 8 P HA 0.265 nan 4.420 nan 0.000 0.277 8 P C 0.854 178.194 177.300 0.067 0.000 1.276 8 P CA -0.381 62.755 63.100 0.061 0.000 0.788 8 P CB 0.566 32.293 31.700 0.046 0.000 1.114 9 S N -1.398 114.337 115.700 0.058 0.000 2.425 9 S HA 0.042 4.512 4.470 0.000 0.000 0.225 9 S C 0.975 175.607 174.600 0.053 0.000 1.024 9 S CA 0.594 58.828 58.200 0.057 0.000 0.951 9 S CB -0.750 62.481 63.200 0.052 0.000 0.796 9 S HN 0.748 nan 8.310 nan 0.000 0.498 10 S N 0.074 115.805 115.700 0.052 0.000 2.588 10 S HA 0.793 5.263 4.470 0.000 0.000 0.275 10 S C -1.482 173.153 174.600 0.058 0.000 1.130 10 S CA -0.843 57.391 58.200 0.058 0.000 0.855 10 S CB 1.916 65.147 63.200 0.052 0.000 1.116 10 S HN 0.271 nan 8.310 nan 0.000 0.472 11 L N 0.947 122.212 121.223 0.070 0.000 2.482 11 L HA 0.865 5.205 4.340 0.000 0.000 0.263 11 L C -1.169 175.752 176.870 0.086 0.000 0.957 11 L CA -0.423 54.455 54.840 0.063 0.000 0.836 11 L CB 1.868 43.952 42.059 0.042 0.000 1.324 11 L HN 1.250 nan 8.230 nan 0.000 0.406 12 A N 5.373 128.245 122.820 0.085 0.000 2.410 12 A HA 0.805 5.125 4.320 0.000 0.000 0.289 12 A C -1.004 176.624 177.584 0.074 0.000 1.200 12 A CA -0.472 51.636 52.037 0.118 0.000 0.751 12 A CB 0.804 19.914 19.000 0.183 0.000 1.161 12 A HN 0.538 nan 8.150 nan 0.000 0.459 13 M N 1.315 120.941 119.600 0.044 0.000 2.508 13 M HA 0.443 4.923 4.480 0.000 0.000 0.327 13 M C 0.289 176.583 176.300 -0.010 0.000 1.160 13 M CA -0.390 54.914 55.300 0.007 0.000 0.980 13 M CB 1.851 34.438 32.600 -0.022 0.000 1.693 13 M HN 0.600 nan 8.290 nan 0.000 0.452 14 S N 1.187 116.874 115.700 -0.022 0.000 2.562 14 S HA 0.343 4.813 4.470 0.000 0.000 0.281 14 S C 0.573 175.144 174.600 -0.049 0.000 1.333 14 S CA -0.506 57.669 58.200 -0.042 0.000 1.052 14 S CB 0.525 63.703 63.200 -0.036 0.000 0.884 14 S HN 0.836 nan 8.310 nan 0.000 0.506 15 G N 0.611 109.377 108.800 -0.057 0.000 2.353 15 G HA2 0.399 4.359 3.960 0.000 0.000 0.239 15 G HA3 0.399 4.359 3.960 0.000 0.000 0.239 15 G C 1.166 176.034 174.900 -0.054 0.000 1.295 15 G CA -0.006 45.061 45.100 -0.055 0.000 0.884 15 G HN 1.397 nan 8.290 nan 0.000 0.537 16 G N 0.973 109.737 108.800 -0.060 0.000 2.253 16 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 16 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 16 G C 0.587 175.447 174.900 -0.068 0.000 0.998 16 G CA 0.615 45.678 45.100 -0.061 0.000 0.621 16 G HN 0.836 nan 8.290 nan 0.000 0.524 17 Q N 0.340 120.101 119.800 -0.066 0.000 2.318 17 Q HA 0.420 4.760 4.340 0.000 0.000 0.222 17 Q C 0.192 176.139 176.000 -0.088 0.000 1.003 17 Q CA -0.368 55.395 55.803 -0.066 0.000 0.936 17 Q CB 0.963 29.670 28.738 -0.052 0.000 1.204 17 Q HN 0.318 nan 8.270 nan 0.000 0.524 18 K N 0.921 121.269 120.400 -0.086 0.000 2.218 18 K HA 0.331 4.651 4.320 0.000 0.000 0.276 18 K C -1.197 175.338 176.600 -0.108 0.000 1.022 18 K CA -0.216 56.007 56.287 -0.107 0.000 0.946 18 K CB 0.786 33.232 32.500 -0.090 0.000 1.000 18 K HN 0.303 nan 8.250 nan 0.000 0.468 19 V N 2.884 122.710 119.914 -0.146 0.000 2.540 19 V HA 0.318 4.438 4.120 0.000 0.000 0.302 19 V C -0.546 175.449 176.094 -0.165 0.000 1.035 19 V CA -0.697 61.516 62.300 -0.146 0.000 0.873 19 V CB 2.151 33.869 31.823 -0.175 0.000 0.992 19 V HN 0.839 nan 8.190 nan 0.000 0.428 20 T N 6.708 121.187 114.554 -0.125 0.000 2.848 20 T HA 0.728 5.078 4.350 0.000 0.000 0.285 20 T C -0.489 174.156 174.700 -0.093 0.000 0.995 20 T CA -0.459 61.571 62.100 -0.117 0.000 0.970 20 T CB 1.228 70.053 68.868 -0.072 0.000 0.976 20 T HN 0.745 nan 8.240 nan 0.000 0.441 21 M N 1.823 121.356 119.600 -0.112 0.000 2.501 21 M HA 0.712 5.192 4.480 0.000 0.000 0.293 21 M C -1.383 174.981 176.300 0.107 0.000 1.192 21 M CA -1.064 54.227 55.300 -0.014 0.000 0.886 21 M CB 2.545 35.128 32.600 -0.028 0.000 1.710 21 M HN 0.211 nan 8.290 nan 0.000 0.457 22 R N 1.160 121.793 120.500 0.222 0.000 2.711 22 R HA 0.765 5.105 4.340 0.000 0.000 0.284 22 R C -1.546 174.986 176.300 0.387 0.000 0.968 22 R CA -0.644 55.639 56.100 0.304 0.000 0.924 22 R CB 2.356 32.759 30.300 0.172 0.000 1.162 22 R HN 0.958 nan 8.270 nan 0.000 0.465 23 c N 2.665 121.505 118.600 0.400 0.000 2.442 23 c HA 0.407 4.978 4.570 0.000 0.000 0.335 23 c C -0.604 173.633 174.090 0.245 0.000 1.134 23 c CA -0.685 55.783 56.329 0.233 0.000 1.344 23 c CB 0.414 42.906 42.510 -0.031 0.000 1.956 23 c HN 0.837 nan 8.230 nan 0.000 0.438 24 K N 3.820 124.319 120.400 0.166 0.000 2.182 24 K HA 0.635 4.955 4.320 0.000 0.000 0.262 24 K C -0.348 176.320 176.600 0.114 0.000 0.957 24 K CA -0.039 56.337 56.287 0.148 0.000 0.842 24 K CB 1.514 34.070 32.500 0.093 0.000 1.099 24 K HN 0.702 nan 8.250 nan 0.000 0.438 25 S N 1.175 116.953 115.700 0.130 0.000 2.565 25 S HA 0.139 4.609 4.470 0.000 0.000 0.290 25 S C 0.910 175.532 174.600 0.037 0.000 1.150 25 S CA -0.525 57.718 58.200 0.071 0.000 1.058 25 S CB 1.258 64.506 63.200 0.080 0.000 1.032 25 S HN 0.718 nan 8.310 nan 0.000 0.510 26 S N 2.554 118.264 115.700 0.016 0.000 2.522 26 S HA 0.125 4.595 4.470 0.000 0.000 0.227 26 S C 0.412 175.005 174.600 -0.012 0.000 0.986 26 S CA 0.152 58.357 58.200 0.007 0.000 0.929 26 S CB -0.165 63.042 63.200 0.012 0.000 0.769 26 S HN 0.674 nan 8.310 nan 0.000 0.529 27 Q N 1.159 120.938 119.800 -0.035 0.000 2.359 27 Q HA 0.546 4.886 4.340 0.000 0.000 0.274 27 Q C -0.820 175.099 176.000 -0.136 0.000 1.074 27 Q CA -0.358 55.397 55.803 -0.081 0.000 0.810 27 Q CB 2.196 30.880 28.738 -0.090 0.000 1.342 27 Q HN 0.175 nan 8.270 nan 0.000 0.427 28 S N 3.711 119.313 115.700 -0.164 0.000 2.546 28 S HA 0.226 4.696 4.470 0.000 0.000 0.290 28 S C 0.132 174.465 174.600 -0.444 0.000 1.290 28 S CA -0.008 58.078 58.200 -0.190 0.000 1.069 28 S CB -0.084 63.024 63.200 -0.153 0.000 0.846 28 S HN 0.582 nan 8.310 nan 0.000 0.495 29 L N 4.355 125.415 121.223 -0.271 0.000 2.718 29 L HA 0.510 4.850 4.340 0.000 0.000 0.166 29 L C 0.952 177.699 176.870 -0.205 0.000 1.893 29 L CA -1.351 53.226 54.840 -0.438 0.000 2.845 29 L CB -0.275 41.691 42.059 -0.156 0.000 2.993 29 L HN 0.634 nan 8.230 nan 0.000 0.684 30 R N 1.804 122.343 120.500 0.064 0.000 2.771 30 R HA -0.184 4.156 4.340 0.000 0.000 0.234 30 R C -0.640 175.836 176.300 0.295 0.000 0.896 30 R CA 0.374 56.502 56.100 0.047 0.000 0.973 30 R CB -0.827 29.265 30.300 -0.347 0.000 0.913 30 R HN 0.489 nan 8.270 nan 0.000 0.395 31 N N 2.353 121.237 118.700 0.306 0.000 2.419 31 N HA 0.052 4.792 4.740 0.000 0.000 0.264 31 N C -0.662 175.104 175.510 0.427 0.000 1.031 31 N CA -0.080 53.200 53.050 0.384 0.000 0.951 31 N CB 0.667 39.418 38.487 0.440 0.000 1.101 31 N HN 0.339 nan 8.380 nan 0.000 0.488 32 Y N 2.387 122.690 120.300 0.006 0.000 2.724 32 Y HA 0.268 4.818 4.550 0.000 0.000 0.354 32 Y C 0.091 175.696 175.900 -0.491 0.000 1.270 32 Y CA -0.434 57.480 58.100 -0.311 0.000 1.902 32 Y CB -0.342 37.764 38.460 -0.590 0.000 1.981 32 Y HN 0.366 nan 8.280 nan 0.000 0.428 33 L N 1.150 122.273 121.223 -0.166 0.000 2.436 33 L HA 0.932 5.272 4.340 0.000 0.000 0.268 33 L C -0.974 175.774 176.870 -0.203 0.000 0.974 33 L CA -0.544 54.073 54.840 -0.371 0.000 0.826 33 L CB 1.655 43.165 42.059 -0.915 0.000 1.291 33 L HN 0.227 nan 8.230 nan 0.000 0.406 34 A N 3.301 125.991 122.820 -0.217 0.000 2.454 34 A HA 0.834 5.154 4.320 0.000 0.000 0.302 34 A C -2.139 175.341 177.584 -0.174 0.000 1.079 34 A CA -0.476 51.477 52.037 -0.141 0.000 0.731 34 A CB 0.944 19.859 19.000 -0.142 0.000 1.299 34 A HN 0.709 nan 8.150 nan 0.000 0.413 35 W N -0.151 121.096 121.300 -0.088 0.000 2.666 35 W HA 0.683 5.343 4.660 0.000 0.000 0.334 35 W C -1.074 175.384 176.519 -0.102 0.000 1.051 35 W CA 0.045 57.422 57.345 0.053 0.000 1.224 35 W CB 1.553 31.064 29.460 0.085 0.000 1.405 35 W HN 0.622 nan 8.180 nan 0.000 0.513 36 Y N 0.973 121.549 120.300 0.459 0.000 2.536 36 Y HA 0.357 4.907 4.550 0.000 0.000 0.347 36 Y C -0.044 176.027 175.900 0.285 0.000 1.000 36 Y CA -1.317 56.972 58.100 0.314 0.000 1.051 36 Y CB 2.224 40.858 38.460 0.289 0.000 1.259 36 Y HN 0.304 nan 8.280 nan 0.000 0.468 37 Q N 2.768 122.709 119.800 0.234 0.000 2.312 37 Q HA 0.409 4.749 4.340 0.000 0.000 0.263 37 Q C -1.497 174.486 176.000 -0.028 0.000 0.995 37 Q CA -0.875 54.866 55.803 -0.104 0.000 0.853 37 Q CB 1.926 30.571 28.738 -0.154 0.000 1.300 37 Q HN 0.787 nan 8.270 nan 0.000 0.448 38 Q N 3.827 123.554 119.800 -0.122 0.000 2.294 38 Q HA 0.346 4.686 4.340 0.000 0.000 0.264 38 Q C -1.461 174.502 176.000 -0.060 0.000 0.992 38 Q CA -0.581 55.220 55.803 -0.004 0.000 0.747 38 Q CB 1.442 30.271 28.738 0.151 0.000 1.262 38 Q HN 0.551 nan 8.270 nan 0.000 0.452 39 K N 3.678 124.054 120.400 -0.040 0.000 2.154 39 K HA 0.364 4.684 4.320 0.000 0.000 0.264 39 K C -2.418 174.184 176.600 0.004 0.000 1.008 39 K CA -1.845 54.428 56.287 -0.023 0.000 0.937 39 K CB 0.545 33.041 32.500 -0.007 0.000 1.002 39 K HN 0.447 nan 8.250 nan 0.000 0.469 40 P HA -0.080 nan 4.420 nan 0.000 0.258 40 P C 0.451 177.763 177.300 0.018 0.000 1.187 40 P CA 1.009 64.125 63.100 0.027 0.000 0.767 40 P CB 0.186 31.908 31.700 0.036 0.000 0.770 41 G N 1.960 110.770 108.800 0.016 0.000 2.176 41 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 41 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 41 G C 0.092 174.992 174.900 0.001 0.000 0.979 41 G CA -0.290 44.815 45.100 0.007 0.000 0.641 41 G HN 0.550 nan 8.290 nan 0.000 0.530 42 Q N 0.075 119.876 119.800 0.001 0.000 2.306 42 Q HA 0.644 4.984 4.340 0.000 0.000 0.269 42 Q C 0.648 176.642 176.000 -0.010 0.000 1.053 42 Q CA -0.078 55.724 55.803 -0.003 0.000 0.879 42 Q CB 1.661 30.400 28.738 0.001 0.000 1.344 42 Q HN 0.558 nan 8.270 nan 0.000 0.464 43 S N 0.762 116.455 115.700 -0.012 0.000 2.593 43 S HA 0.367 4.837 4.470 0.000 0.000 0.269 43 S C -2.345 172.256 174.600 0.001 0.000 1.334 43 S CA -1.060 57.127 58.200 -0.021 0.000 1.015 43 S CB 0.339 63.529 63.200 -0.017 0.000 0.912 43 S HN 0.247 nan 8.310 nan 0.000 0.541 44 P HA 0.296 nan 4.420 nan 0.000 0.272 44 P C -0.993 176.410 177.300 0.171 0.000 1.223 44 P CA -0.327 62.816 63.100 0.072 0.000 0.784 44 P CB 0.340 32.008 31.700 -0.054 0.000 0.923 45 K N 2.249 122.800 120.400 0.252 0.000 2.471 45 K HA 0.378 4.698 4.320 0.000 0.000 0.252 45 K C -1.199 175.495 176.600 0.157 0.000 0.938 45 K CA -0.960 55.431 56.287 0.175 0.000 0.796 45 K CB 1.013 33.545 32.500 0.054 0.000 1.161 45 K HN 0.245 nan 8.250 nan 0.000 0.425 46 L N 5.988 127.224 121.223 0.021 0.000 2.462 46 L HA 0.138 4.478 4.340 0.000 0.000 0.272 46 L C -0.022 176.747 176.870 -0.168 0.000 1.166 46 L CA 0.522 55.171 54.840 -0.318 0.000 0.880 46 L CB 0.372 42.266 42.059 -0.275 0.000 1.142 46 L HN 0.895 nan 8.230 nan 0.000 0.473 47 L N 5.279 126.403 121.223 -0.165 0.000 2.347 47 L HA 0.300 4.640 4.340 0.000 0.000 0.196 47 L C 0.235 177.079 176.870 -0.043 0.000 1.072 47 L CA 0.467 55.239 54.840 -0.114 0.000 0.817 47 L CB 0.107 42.094 42.059 -0.119 0.000 1.029 47 L HN 0.568 nan 8.230 nan 0.000 0.478 48 V N -1.458 118.465 119.914 0.015 0.000 2.925 48 V HA 0.519 4.639 4.120 0.000 0.000 0.311 48 V C -1.558 174.560 176.094 0.040 0.000 1.104 48 V CA -0.695 61.613 62.300 0.013 0.000 0.954 48 V CB 1.948 33.799 31.823 0.046 0.000 1.022 48 V HN 0.286 nan 8.190 nan 0.000 0.427 49 Y N 2.211 122.467 120.300 -0.073 0.000 2.605 49 Y HA 0.851 5.401 4.550 0.000 0.000 0.343 49 Y C -0.370 175.485 175.900 -0.075 0.000 1.036 49 Y CA -2.066 55.908 58.100 -0.211 0.000 1.065 49 Y CB 0.914 39.112 38.460 -0.435 0.000 1.288 49 Y HN 0.674 nan 8.280 nan 0.000 0.481 50 F N 1.003 121.047 119.950 0.156 0.000 2.970 50 F HA -0.178 4.349 4.527 -0.000 0.000 0.251 50 F C 1.293 177.124 175.800 0.051 0.000 0.993 50 F CA 1.320 59.359 58.000 0.065 0.000 0.869 50 F CB -1.838 37.202 39.000 0.066 0.000 0.762 50 F HN 1.274 nan 8.300 nan 0.000 0.817 51 A N -1.794 121.148 122.820 0.203 0.000 2.070 51 A HA -0.376 3.944 4.320 0.000 0.000 0.231 51 A C 1.808 179.546 177.584 0.256 0.000 0.501 51 A CA 2.648 54.850 52.037 0.275 0.000 1.119 51 A CB -1.972 17.275 19.000 0.411 0.000 1.430 51 A HN 1.710 nan 8.150 nan 0.000 0.706 52 S N -1.517 114.263 115.700 0.133 0.000 2.728 52 S HA 0.549 5.019 4.470 0.000 0.000 0.257 52 S C 0.202 174.775 174.600 -0.045 0.000 1.060 52 S CA 0.394 58.635 58.200 0.068 0.000 1.126 52 S CB -0.095 63.152 63.200 0.079 0.000 1.099 52 S HN 0.802 nan 8.310 nan 0.000 0.617 53 I N 3.308 123.766 120.570 -0.185 0.000 2.322 53 I HA 0.324 4.494 4.170 0.000 0.000 0.292 53 I C 0.614 176.490 176.117 -0.402 0.000 1.060 53 I CA -0.487 60.595 61.300 -0.364 0.000 1.309 53 I CB 0.687 38.264 38.000 -0.704 0.000 1.415 53 I HN 0.133 nan 8.210 nan 0.000 0.492 54 R N 4.670 125.063 120.500 -0.177 0.000 2.489 54 R HA 0.055 4.395 4.340 0.000 0.000 0.287 54 R C 0.080 176.357 176.300 -0.039 0.000 1.053 54 R CA -0.404 55.646 56.100 -0.084 0.000 1.036 54 R CB 0.643 30.935 30.300 -0.013 0.000 0.966 54 R HN 0.493 nan 8.270 nan 0.000 0.432 55 E N 2.210 122.433 120.200 0.039 0.000 2.383 55 E HA 0.014 4.364 4.350 0.000 0.000 0.264 55 E C -0.711 175.930 176.600 0.070 0.000 1.050 55 E CA -0.047 56.438 56.400 0.141 0.000 0.896 55 E CB 0.834 30.601 29.700 0.113 0.000 0.982 55 E HN 0.565 nan 8.360 nan 0.000 0.424 56 S N 2.606 118.353 115.700 0.077 0.000 2.568 56 S HA 0.380 4.850 4.470 0.000 0.000 0.282 56 S C 1.114 175.730 174.600 0.027 0.000 1.338 56 S CA -0.130 58.098 58.200 0.046 0.000 1.045 56 S CB 0.729 63.956 63.200 0.044 0.000 0.873 56 S HN 1.300 nan 8.310 nan 0.000 0.516 57 G N 0.399 109.213 108.800 0.024 0.000 2.160 57 G HA2 -0.194 3.766 3.960 0.000 0.000 0.251 57 G HA3 -0.194 3.766 3.960 0.000 0.000 0.251 57 G C -0.118 174.786 174.900 0.007 0.000 1.008 57 G CA 0.053 45.163 45.100 0.017 0.000 0.724 57 G HN 1.189 nan 8.290 nan 0.000 0.514 58 V N 1.381 121.301 119.914 0.011 0.000 2.409 58 V HA 0.471 4.591 4.120 0.000 0.000 0.291 58 V C -1.654 174.491 176.094 0.085 0.000 1.020 58 V CA -1.749 60.548 62.300 -0.005 0.000 0.848 58 V CB 1.890 33.675 31.823 -0.062 0.000 0.990 58 V HN 0.123 nan 8.190 nan 0.000 0.430 59 P HA 0.048 nan 4.420 nan 0.000 0.265 59 P C 0.275 177.712 177.300 0.228 0.000 1.187 59 P CA -0.021 63.203 63.100 0.208 0.000 0.766 59 P CB 0.467 32.337 31.700 0.284 0.000 0.820 60 D N 3.046 123.514 120.400 0.112 0.000 2.378 60 D HA -0.141 4.499 4.640 0.000 0.000 0.227 60 D C 1.184 177.501 176.300 0.028 0.000 1.012 60 D CA 0.518 54.560 54.000 0.071 0.000 0.905 60 D CB -0.407 40.413 40.800 0.033 0.000 0.895 60 D HN 0.479 nan 8.370 nan 0.000 0.532 61 R N -0.527 119.966 120.500 -0.011 0.000 2.280 61 R HA 0.058 4.398 4.340 0.000 0.000 0.207 61 R C -0.122 175.996 176.300 -0.304 0.000 1.043 61 R CA 0.089 56.081 56.100 -0.179 0.000 1.006 61 R CB -0.567 29.570 30.300 -0.272 0.000 0.885 61 R HN 0.016 nan 8.270 nan 0.000 0.467 62 F N 1.815 121.724 119.950 -0.069 0.000 2.410 62 F HA 0.463 4.990 4.527 0.000 0.000 0.349 62 F C 0.027 175.763 175.800 -0.107 0.000 1.117 62 F CA -0.925 57.013 58.000 -0.103 0.000 1.104 62 F CB 1.218 40.173 39.000 -0.075 0.000 1.122 62 F HN -0.142 nan 8.300 nan 0.000 0.483 63 I N 2.587 123.155 120.570 -0.004 0.000 2.534 63 I HA 0.485 4.655 4.170 0.000 0.000 0.288 63 I C 0.075 176.143 176.117 -0.082 0.000 1.077 63 I CA -0.733 60.547 61.300 -0.033 0.000 1.051 63 I CB 2.030 40.000 38.000 -0.050 0.000 1.234 63 I HN 0.652 nan 8.210 nan 0.000 0.425 64 G N 3.462 112.240 108.800 -0.037 0.000 2.356 64 G HA2 0.698 4.658 3.960 0.000 0.000 0.322 64 G HA3 0.698 4.658 3.960 0.000 0.000 0.322 64 G C -0.473 174.485 174.900 0.097 0.000 1.125 64 G CA -0.242 44.862 45.100 0.007 0.000 0.885 64 G HN 0.688 nan 8.290 nan 0.000 0.467 65 S N 0.316 116.108 115.700 0.153 0.000 2.720 65 S HA 0.964 5.434 4.470 0.000 0.000 0.287 65 S C 0.051 174.774 174.600 0.204 0.000 1.168 65 S CA -0.124 58.163 58.200 0.145 0.000 0.832 65 S CB 1.659 64.892 63.200 0.055 0.000 1.166 65 S HN 2.500 nan 8.310 nan 0.000 0.493 66 G N -0.340 108.502 108.800 0.070 0.000 2.541 66 G HA2 0.382 4.342 3.960 0.000 0.000 0.686 66 G HA3 0.382 4.342 3.960 0.000 0.000 0.686 66 G C -0.586 174.167 174.900 -0.245 0.000 1.286 66 G CA -0.189 44.829 45.100 -0.137 0.000 0.894 66 G HN 1.790 nan 8.290 nan 0.000 0.575 67 S N -0.904 114.442 115.700 -0.589 0.000 2.537 67 S HA 0.809 5.279 4.470 0.000 0.000 0.271 67 S C 1.089 175.407 174.600 -0.469 0.000 1.148 67 S CA 1.342 59.324 58.200 -0.363 0.000 0.868 67 S CB 1.029 64.159 63.200 -0.117 0.000 1.115 67 S HN 2.961 nan 8.310 nan 0.000 0.461 68 G N 2.875 111.602 108.800 -0.122 0.000 3.879 68 G HA2 -0.370 3.590 3.960 0.000 0.000 0.318 68 G HA3 -0.370 3.590 3.960 0.000 0.000 0.318 68 G C 1.008 175.906 174.900 -0.002 0.000 1.344 68 G CA 1.675 46.744 45.100 -0.053 0.000 1.024 68 G HN 1.931 nan 8.290 nan 0.000 0.681 69 T N -2.566 111.906 114.554 -0.137 0.000 2.975 69 T HA 0.406 4.756 4.350 0.000 0.000 0.257 69 T C 0.148 174.810 174.700 -0.063 0.000 1.003 69 T CA 1.043 63.146 62.100 0.005 0.000 0.932 69 T CB 0.700 69.563 68.868 -0.009 0.000 1.087 69 T HN 0.427 nan 8.240 nan 0.000 0.512 70 D N 1.089 121.227 120.400 -0.438 0.000 2.440 70 D HA 0.501 5.141 4.640 0.000 0.000 0.239 70 D C -1.394 174.543 176.300 -0.605 0.000 1.084 70 D CA -0.280 53.531 54.000 -0.316 0.000 0.843 70 D CB 1.315 42.004 40.800 -0.186 0.000 1.097 70 D HN 0.256 nan 8.370 nan 0.000 0.531 71 F N 0.261 120.290 119.950 0.132 0.000 2.546 71 F HA 0.447 4.974 4.527 -0.000 0.000 0.320 71 F C 0.616 176.632 175.800 0.360 0.000 1.076 71 F CA -0.619 57.526 58.000 0.241 0.000 0.928 71 F CB 2.301 41.449 39.000 0.246 0.000 1.189 71 F HN -0.111 nan 8.300 nan 0.000 0.465 72 T N 3.097 117.949 114.554 0.496 0.000 2.921 72 T HA 0.504 4.854 4.350 0.000 0.000 0.297 72 T C -1.625 173.047 174.700 -0.048 0.000 1.013 72 T CA -0.461 61.780 62.100 0.235 0.000 0.990 72 T CB 1.719 70.635 68.868 0.079 0.000 1.023 72 T HN 0.408 nan 8.240 nan 0.000 0.447 73 L N 3.319 124.231 121.223 -0.518 0.000 2.287 73 L HA 0.683 5.023 4.340 0.000 0.000 0.287 73 L C -0.373 176.228 176.870 -0.449 0.000 1.022 73 L CA 0.187 54.519 54.840 -0.847 0.000 0.814 73 L CB 1.358 42.401 42.059 -1.693 0.000 1.217 73 L HN 0.630 nan 8.230 nan 0.000 0.420 74 T N 6.358 120.723 114.554 -0.315 0.000 2.823 74 T HA 0.598 4.948 4.350 0.000 0.000 0.279 74 T C -0.202 174.321 174.700 -0.295 0.000 0.998 74 T CA -0.151 61.800 62.100 -0.248 0.000 0.994 74 T CB 0.990 69.758 68.868 -0.167 0.000 0.960 74 T HN 0.409 nan 8.240 nan 0.000 0.448 75 I N 3.056 123.417 120.570 -0.348 0.000 2.405 75 I HA 0.176 4.346 4.170 0.000 0.000 0.280 75 I C 1.614 177.530 176.117 -0.334 0.000 1.027 75 I CA -0.556 60.450 61.300 -0.492 0.000 1.161 75 I CB 1.536 39.181 38.000 -0.592 0.000 1.300 75 I HN 0.764 nan 8.210 nan 0.000 0.463 76 S N 3.033 118.559 115.700 -0.288 0.000 2.368 76 S HA -0.121 4.349 4.470 0.000 0.000 0.225 76 S C 1.024 175.524 174.600 -0.167 0.000 1.030 76 S CA 0.775 58.862 58.200 -0.187 0.000 0.999 76 S CB 0.006 63.117 63.200 -0.147 0.000 0.844 76 S HN 0.573 nan 8.310 nan 0.000 0.459 77 S N 1.616 117.199 115.700 -0.195 0.000 2.652 77 S HA 0.499 4.969 4.470 0.000 0.000 0.252 77 S C -0.459 174.039 174.600 -0.170 0.000 1.219 77 S CA -0.783 57.327 58.200 -0.150 0.000 1.151 77 S CB 0.753 63.887 63.200 -0.110 0.000 1.080 77 S HN 0.722 nan 8.310 nan 0.000 0.481 78 V N 3.470 123.292 119.914 -0.154 0.000 2.599 78 V HA 0.480 4.600 4.120 0.000 0.000 0.300 78 V C -0.134 175.912 176.094 -0.081 0.000 1.034 78 V CA -0.085 62.135 62.300 -0.134 0.000 1.115 78 V CB 0.393 32.155 31.823 -0.101 0.000 0.934 78 V HN 0.756 nan 8.190 nan 0.000 0.485 79 Q N 3.408 123.176 119.800 -0.053 0.000 2.359 79 Q HA 0.662 5.002 4.340 0.000 0.000 0.275 79 Q C 1.115 177.121 176.000 0.011 0.000 1.082 79 Q CA -0.251 55.542 55.803 -0.018 0.000 0.849 79 Q CB 2.051 30.789 28.738 -0.000 0.000 1.377 79 Q HN 0.845 nan 8.270 nan 0.000 0.452 80 A N 1.105 123.926 122.820 0.002 0.000 1.940 80 A HA -0.237 4.083 4.320 0.000 0.000 0.219 80 A C 1.524 179.126 177.584 0.031 0.000 1.176 80 A CA 2.106 54.144 52.037 0.002 0.000 0.631 80 A CB -0.460 18.529 19.000 -0.019 0.000 0.814 80 A HN 0.817 nan 8.150 nan 0.000 0.446 81 E N -0.501 119.727 120.200 0.048 0.000 2.516 81 E HA -0.114 4.236 4.350 0.000 0.000 0.199 81 E C 0.079 176.754 176.600 0.125 0.000 1.069 81 E CA 0.878 57.321 56.400 0.070 0.000 0.876 81 E CB -0.172 29.570 29.700 0.070 0.000 0.843 81 E HN 0.436 nan 8.360 nan 0.000 0.530 82 D N 0.851 121.344 120.400 0.155 0.000 2.340 82 D HA 0.023 4.663 4.640 0.000 0.000 0.220 82 D C 0.302 176.764 176.300 0.270 0.000 1.039 82 D CA -0.053 54.113 54.000 0.276 0.000 0.866 82 D CB 0.057 41.009 40.800 0.253 0.000 0.913 82 D HN 0.224 nan 8.370 nan 0.000 0.523 83 L N 1.198 122.515 121.223 0.157 0.000 2.654 83 L HA 0.257 4.597 4.340 0.000 0.000 0.271 83 L C -0.130 176.801 176.870 0.103 0.000 1.169 83 L CA 0.359 55.279 54.840 0.133 0.000 0.947 83 L CB -0.325 41.781 42.059 0.079 0.000 1.232 83 L HN 0.023 nan 8.230 nan 0.000 0.486 84 A N 3.955 126.837 122.820 0.103 0.000 2.483 84 A HA 0.457 4.777 4.320 0.000 0.000 0.294 84 A C -1.723 175.794 177.584 -0.112 0.000 1.077 84 A CA -0.765 51.223 52.037 -0.081 0.000 0.633 84 A CB 0.539 19.342 19.000 -0.328 0.000 1.318 84 A HN 0.520 nan 8.150 nan 0.000 0.455 85 D N -0.035 120.217 120.400 -0.247 0.000 2.217 85 D HA 0.603 5.243 4.640 0.000 0.000 0.243 85 D C -1.658 174.334 176.300 -0.512 0.000 1.054 85 D CA 0.354 54.191 54.000 -0.272 0.000 0.838 85 D CB 0.862 41.538 40.800 -0.206 0.000 1.162 85 D HN 0.319 nan 8.370 nan 0.000 0.472 86 Y N 2.526 122.699 120.300 -0.211 0.000 2.328 86 Y HA 0.403 4.953 4.550 0.000 0.000 0.337 86 Y C -0.243 175.598 175.900 -0.099 0.000 0.966 86 Y CA -0.730 57.368 58.100 -0.004 0.000 1.136 86 Y CB 1.001 39.550 38.460 0.148 0.000 1.170 86 Y HN 0.159 nan 8.280 nan 0.000 0.470 87 F N 2.484 122.706 119.950 0.454 0.000 2.495 87 F HA 0.559 5.086 4.527 0.000 0.000 0.327 87 F C 0.080 176.095 175.800 0.358 0.000 1.103 87 F CA -1.145 57.074 58.000 0.364 0.000 0.949 87 F CB 1.143 40.304 39.000 0.268 0.000 1.142 87 F HN 0.507 nan 8.300 nan 0.000 0.457 88 c N 2.830 121.554 118.600 0.207 0.000 2.364 88 c HA 0.899 5.469 4.570 0.000 0.000 0.356 88 c C -0.590 173.485 174.090 -0.025 0.000 1.201 88 c CA -1.022 55.154 56.329 -0.256 0.000 2.227 88 c CB 0.892 42.841 42.510 -0.935 0.000 2.387 88 c HN 0.827 nan 8.230 nan 0.000 0.546 89 L N 2.795 123.926 121.223 -0.154 0.000 2.410 89 L HA 0.620 4.960 4.340 0.000 0.000 0.270 89 L C -0.524 176.155 176.870 -0.318 0.000 0.983 89 L CA -0.150 54.509 54.840 -0.302 0.000 0.822 89 L CB 1.893 43.787 42.059 -0.276 0.000 1.285 89 L HN 0.972 nan 8.230 nan 0.000 0.409 90 Q N 2.071 121.666 119.800 -0.342 0.000 2.293 90 Q HA 0.509 4.849 4.340 0.000 0.000 0.261 90 Q C -0.852 174.884 176.000 -0.441 0.000 0.960 90 Q CA 0.089 55.697 55.803 -0.325 0.000 0.882 90 Q CB 1.222 29.819 28.738 -0.236 0.000 1.275 90 Q HN 0.778 nan 8.270 nan 0.000 0.445 91 H N 0.418 119.122 119.070 -0.610 0.000 2.651 91 H HA 0.273 4.829 4.556 -0.000 0.000 0.241 91 H C -0.483 174.655 175.328 -0.316 0.000 1.225 91 H CA -0.641 54.663 56.048 -1.240 0.000 0.942 91 H CB -0.171 28.357 29.762 -2.058 0.000 1.996 91 H HN 0.706 nan 8.280 nan 0.000 0.600 92 Y N 1.127 121.228 120.300 -0.331 0.000 2.262 92 Y HA 0.238 4.788 4.550 0.000 0.000 0.295 92 Y C -0.028 175.834 175.900 -0.063 0.000 1.121 92 Y CA 0.343 58.299 58.100 -0.241 0.000 1.144 92 Y CB 0.586 38.882 38.460 -0.274 0.000 1.043 92 Y HN 0.254 nan 8.280 nan 0.000 0.528 93 N N -0.225 118.598 118.700 0.205 0.000 2.292 93 N HA 0.204 4.944 4.740 0.000 0.000 0.303 93 N C -0.997 174.692 175.510 0.298 0.000 1.140 93 N CA -0.047 53.122 53.050 0.198 0.000 0.788 93 N CB 1.660 40.265 38.487 0.196 0.000 1.361 93 N HN 0.085 nan 8.380 nan 0.000 0.489 94 T N -1.116 113.584 114.554 0.243 0.000 2.910 94 T HA 0.430 4.780 4.350 0.000 0.000 0.293 94 T C -2.441 172.338 174.700 0.133 0.000 1.015 94 T CA -1.299 60.922 62.100 0.202 0.000 1.094 94 T CB 1.035 69.945 68.868 0.069 0.000 0.968 94 T HN 0.250 nan 8.240 nan 0.000 0.521 95 P HA 0.159 nan 4.420 nan 0.000 0.275 95 P C -0.542 176.920 177.300 0.269 0.000 1.228 95 P CA -0.653 62.521 63.100 0.124 0.000 0.786 95 P CB 0.464 32.211 31.700 0.077 0.000 0.927 96 W N 1.815 123.106 121.300 -0.016 0.000 2.193 96 W HA 0.242 4.902 4.660 0.000 0.000 0.338 96 W C 0.766 177.217 176.519 -0.113 0.000 1.310 96 W CA 0.344 57.649 57.345 -0.067 0.000 1.243 96 W CB -0.552 28.847 29.460 -0.103 0.000 1.165 96 W HN 0.288 nan 8.180 nan 0.000 0.566 97 T N 0.615 115.176 114.554 0.011 0.000 2.886 97 T HA 0.681 5.031 4.350 0.000 0.000 0.292 97 T C -0.859 173.734 174.700 -0.179 0.000 1.012 97 T CA -0.873 61.214 62.100 -0.023 0.000 0.982 97 T CB 1.194 70.088 68.868 0.044 0.000 1.018 97 T HN 0.040 nan 8.240 nan 0.000 0.451 98 F N 1.025 120.996 119.950 0.034 0.000 2.399 98 F HA 0.659 5.186 4.527 0.000 0.000 0.328 98 F C 1.455 177.297 175.800 0.069 0.000 1.084 98 F CA -0.308 57.709 58.000 0.029 0.000 1.053 98 F CB 1.088 40.070 39.000 -0.029 0.000 1.209 98 F HN 0.969 nan 8.300 nan 0.000 0.502 99 G N 0.143 109.122 108.800 0.300 0.000 2.653 99 G HA2 0.368 4.328 3.960 0.000 0.000 0.265 99 G HA3 0.368 4.328 3.960 0.000 0.000 0.265 99 G C 0.951 176.061 174.900 0.351 0.000 1.237 99 G CA -0.278 44.968 45.100 0.243 0.000 0.946 99 G HN 0.912 nan 8.290 nan 0.000 0.522 100 G N -1.600 107.352 108.800 0.254 0.000 2.813 100 G HA2 0.487 4.447 3.960 0.000 0.000 0.209 100 G HA3 0.487 4.447 3.960 0.000 0.000 0.209 100 G C 0.936 175.978 174.900 0.235 0.000 1.150 100 G CA 0.919 46.172 45.100 0.255 0.000 0.785 100 G HN 1.950 nan 8.290 nan 0.000 0.535 101 G N -1.487 107.386 108.800 0.123 0.000 2.719 101 G HA2 0.100 4.060 3.960 0.000 0.000 0.686 101 G HA3 0.100 4.060 3.960 0.000 0.000 0.686 101 G C -0.556 174.282 174.900 -0.102 0.000 1.201 101 G CA -0.400 44.519 45.100 -0.302 0.000 0.768 101 G HN 0.542 nan 8.290 nan 0.000 0.629 102 T N 2.744 117.260 114.554 -0.063 0.000 2.786 102 T HA 0.523 4.873 4.350 0.000 0.000 0.283 102 T C 0.325 175.070 174.700 0.074 0.000 0.992 102 T CA -0.627 61.507 62.100 0.056 0.000 0.954 102 T CB 1.244 70.194 68.868 0.136 0.000 0.934 102 T HN 0.604 nan 8.240 nan 0.000 0.440 103 K N 2.641 123.077 120.400 0.059 0.000 2.276 103 K HA 0.438 4.758 4.320 0.000 0.000 0.285 103 K C -0.699 175.986 176.600 0.142 0.000 1.062 103 K CA -0.760 55.581 56.287 0.089 0.000 0.918 103 K CB 0.872 33.410 32.500 0.062 0.000 1.055 103 K HN 0.262 nan 8.250 nan 0.000 0.477 104 L N 3.640 124.990 121.223 0.212 0.000 2.322 104 L HA 0.297 4.637 4.340 0.000 0.000 0.281 104 L C -0.475 176.503 176.870 0.180 0.000 1.014 104 L CA 0.108 55.067 54.840 0.198 0.000 0.815 104 L CB 1.069 43.286 42.059 0.264 0.000 1.247 104 L HN 0.777 nan 8.230 nan 0.000 0.421 105 E N 4.605 124.899 120.200 0.156 0.000 2.410 105 E HA 0.500 4.850 4.350 0.000 0.000 0.269 105 E C -1.357 175.319 176.600 0.127 0.000 0.937 105 E CA -1.035 55.465 56.400 0.168 0.000 0.793 105 E CB 1.632 31.484 29.700 0.253 0.000 1.314 105 E HN 0.371 nan 8.360 nan 0.000 0.447 106 I N 1.646 122.271 120.570 0.092 0.000 2.365 106 I HA 0.238 4.408 4.170 0.000 0.000 0.291 106 I C 0.276 176.382 176.117 -0.019 0.000 1.004 106 I CA -0.433 60.873 61.300 0.010 0.000 1.311 106 I CB 0.963 38.927 38.000 -0.060 0.000 1.401 106 I HN 0.593 nan 8.210 nan 0.000 0.491 107 K N 7.494 127.873 120.400 -0.035 0.000 2.172 107 K HA 0.504 4.824 4.320 0.000 0.000 0.276 107 K C -0.248 176.180 176.600 -0.286 0.000 1.013 107 K CA -0.481 55.745 56.287 -0.101 0.000 0.913 107 K CB 1.440 33.974 32.500 0.056 0.000 1.055 107 K HN 0.789 nan 8.250 nan 0.000 0.461 108 R N 0.295 120.458 120.500 -0.561 0.000 2.885 108 R HA 0.357 4.697 4.340 0.000 0.000 0.260 108 R C -0.793 175.375 176.300 -0.221 0.000 1.107 108 R CA -0.872 55.001 56.100 -0.379 0.000 0.978 108 R CB 0.440 30.467 30.300 -0.456 0.000 1.227 108 R HN 0.581 nan 8.270 nan 0.000 0.473 109 T N -0.895 113.608 114.554 -0.085 0.000 2.903 109 T HA 0.101 4.451 4.350 0.000 0.000 0.314 109 T C 0.654 175.435 174.700 0.135 0.000 1.078 109 T CA -0.749 61.368 62.100 0.030 0.000 1.114 109 T CB 0.904 69.788 68.868 0.028 0.000 0.987 109 T HN 0.409 nan 8.240 nan 0.000 0.548 110 V N 1.513 121.545 119.914 0.196 0.000 2.673 110 V HA 0.452 4.572 4.120 0.000 0.000 0.303 110 V C 0.324 176.570 176.094 0.254 0.000 1.046 110 V CA 0.345 62.815 62.300 0.283 0.000 1.126 110 V CB -0.132 31.808 31.823 0.195 0.000 0.934 110 V HN 1.322 nan 8.190 nan 0.000 0.487 111 A N 6.300 129.329 122.820 0.348 0.000 2.381 111 A HA 0.855 5.175 4.320 0.000 0.000 0.299 111 A C -0.116 177.631 177.584 0.272 0.000 1.049 111 A CA -0.130 52.063 52.037 0.261 0.000 0.715 111 A CB 1.390 20.518 19.000 0.212 0.000 1.222 111 A HN 1.760 nan 8.150 nan 0.000 0.428 112 A N 4.242 127.170 122.820 0.180 0.000 2.425 112 A HA 0.672 4.992 4.320 0.000 0.000 0.249 112 A C -2.131 175.467 177.584 0.024 0.000 1.084 112 A CA -1.062 51.032 52.037 0.095 0.000 0.781 112 A CB -0.352 18.695 19.000 0.079 0.000 1.019 112 A HN 0.605 nan 8.150 nan 0.000 0.490 113 P HA 0.231 nan 4.420 nan 0.000 0.276 113 P C -0.587 176.706 177.300 -0.011 0.000 1.244 113 P CA -0.272 62.820 63.100 -0.013 0.000 0.801 113 P CB 0.934 32.453 31.700 -0.301 0.000 1.006 114 S N 0.331 116.071 115.700 0.068 0.000 2.442 114 S HA 0.361 4.831 4.470 0.000 0.000 0.297 114 S C 0.024 174.554 174.600 -0.118 0.000 1.131 114 S CA -0.607 57.568 58.200 -0.042 0.000 1.092 114 S CB 0.607 63.878 63.200 0.119 0.000 0.998 114 S HN 0.177 nan 8.310 nan 0.000 0.478 115 V N 4.493 124.184 119.914 -0.373 0.000 2.427 115 V HA 0.596 4.716 4.120 0.000 0.000 0.286 115 V C -0.873 174.882 176.094 -0.566 0.000 1.034 115 V CA -0.473 61.653 62.300 -0.290 0.000 0.893 115 V CB 0.605 32.295 31.823 -0.223 0.000 0.982 115 V HN 0.772 nan 8.190 nan 0.000 0.452 116 F N 4.128 124.050 119.950 -0.046 0.000 2.578 116 F HA 0.644 5.171 4.527 0.000 0.000 0.311 116 F C -0.282 175.405 175.800 -0.188 0.000 1.094 116 F CA -0.544 57.359 58.000 -0.162 0.000 0.923 116 F CB 1.973 40.864 39.000 -0.182 0.000 1.230 116 F HN 0.323 nan 8.300 nan 0.000 0.450 117 I N 2.724 123.223 120.570 -0.118 0.000 2.474 117 I HA 0.577 4.747 4.170 0.000 0.000 0.294 117 I C -1.705 174.273 176.117 -0.233 0.000 1.005 117 I CA -0.656 60.659 61.300 0.025 0.000 1.113 117 I CB 1.227 39.366 38.000 0.231 0.000 1.289 117 I HN 0.450 nan 8.210 nan 0.000 0.436 118 F N 8.170 128.245 119.950 0.209 0.000 2.460 118 F HA 0.513 5.040 4.527 0.000 0.000 0.341 118 F C -2.125 173.624 175.800 -0.085 0.000 1.130 118 F CA -2.160 55.858 58.000 0.030 0.000 0.962 118 F CB 1.257 40.278 39.000 0.036 0.000 1.171 118 F HN 0.265 nan 8.300 nan 0.000 0.436 119 P HA 0.179 nan 4.420 nan 0.000 0.272 119 P C -2.627 174.537 177.300 -0.226 0.000 1.230 119 P CA -1.388 61.376 63.100 -0.559 0.000 0.788 119 P CB 0.064 31.132 31.700 -1.053 0.000 0.949 120 P HA 0.014 nan 4.420 nan 0.000 0.268 120 P C 0.209 177.403 177.300 -0.177 0.000 1.208 120 P CA 0.235 63.175 63.100 -0.267 0.000 0.777 120 P CB 0.079 31.481 31.700 -0.496 0.000 0.875 121 S N 0.557 116.181 115.700 -0.127 0.000 2.617 121 S HA 0.149 4.619 4.470 0.000 0.000 0.269 121 S C 0.763 175.321 174.600 -0.070 0.000 1.292 121 S CA -0.416 57.734 58.200 -0.083 0.000 1.010 121 S CB 0.549 63.708 63.200 -0.068 0.000 0.944 121 S HN 0.320 nan 8.310 nan 0.000 0.536 122 D N 0.750 121.127 120.400 -0.039 0.000 2.178 122 D HA -0.112 4.528 4.640 0.000 0.000 0.201 122 D C 1.689 177.975 176.300 -0.024 0.000 0.980 122 D CA 1.334 55.322 54.000 -0.018 0.000 0.842 122 D CB -0.219 40.580 40.800 -0.003 0.000 0.948 122 D HN 0.874 nan 8.370 nan 0.000 0.472 123 E N 0.432 120.613 120.200 -0.031 0.000 2.072 123 E HA -0.193 4.157 4.350 0.000 0.000 0.191 123 E C 1.978 178.556 176.600 -0.037 0.000 0.985 123 E CA 0.722 57.104 56.400 -0.030 0.000 0.801 123 E CB 0.100 29.781 29.700 -0.031 0.000 0.750 123 E HN 0.237 nan 8.360 nan 0.000 0.452 124 Q N 0.345 120.112 119.800 -0.054 0.000 2.123 124 Q HA -0.133 4.207 4.340 0.000 0.000 0.199 124 Q C 2.368 178.331 176.000 -0.061 0.000 0.966 124 Q CA 0.829 56.594 55.803 -0.064 0.000 0.845 124 Q CB -0.005 28.680 28.738 -0.088 0.000 0.907 124 Q HN 0.362 nan 8.270 nan 0.000 0.439 125 L N 0.726 121.910 121.223 -0.064 0.000 2.127 125 L HA -0.222 4.118 4.340 0.000 0.000 0.211 125 L C 2.256 179.119 176.870 -0.011 0.000 1.089 125 L CA 1.370 56.185 54.840 -0.041 0.000 0.757 125 L CB -0.257 41.792 42.059 -0.016 0.000 0.899 125 L HN 0.166 nan 8.230 nan 0.000 0.434 126 K N -0.341 120.051 120.400 -0.012 0.000 2.360 126 K HA -0.109 4.211 4.320 0.000 0.000 0.201 126 K C 1.766 178.363 176.600 -0.006 0.000 1.046 126 K CA 1.454 57.739 56.287 -0.004 0.000 0.945 126 K CB -0.121 32.375 32.500 -0.006 0.000 0.750 126 K HN 0.375 nan 8.250 nan 0.000 0.464 127 S N -1.103 114.589 115.700 -0.014 0.000 2.572 127 S HA 0.247 4.717 4.470 0.000 0.000 0.228 127 S C 1.146 175.739 174.600 -0.011 0.000 0.963 127 S CA 0.009 58.201 58.200 -0.013 0.000 0.939 127 S CB 0.719 63.907 63.200 -0.020 0.000 0.804 127 S HN 0.383 nan 8.310 nan 0.000 0.480 128 G N 0.396 109.192 108.800 -0.006 0.000 2.157 128 G HA2 -0.203 3.757 3.960 0.000 0.000 0.248 128 G HA3 -0.203 3.757 3.960 0.000 0.000 0.248 128 G C 0.084 174.982 174.900 -0.004 0.000 0.979 128 G CA 0.180 45.281 45.100 0.003 0.000 0.650 128 G HN 0.717 nan 8.290 nan 0.000 0.529 129 T N -0.240 114.298 114.554 -0.027 0.000 2.916 129 T HA 0.827 5.177 4.350 0.000 0.000 0.292 129 T C -0.278 174.362 174.700 -0.100 0.000 1.055 129 T CA 0.201 62.272 62.100 -0.048 0.000 1.009 129 T CB 2.247 71.084 68.868 -0.050 0.000 1.118 129 T HN 1.576 nan 8.240 nan 0.000 0.497 130 A N 1.463 124.197 122.820 -0.143 0.000 2.385 130 A HA 0.695 5.015 4.320 0.000 0.000 0.290 130 A C -0.413 177.015 177.584 -0.260 0.000 1.094 130 A CA -0.704 51.159 52.037 -0.290 0.000 0.729 130 A CB 1.096 19.786 19.000 -0.517 0.000 1.194 130 A HN 0.614 nan 8.150 nan 0.000 0.442 131 S N 1.184 116.745 115.700 -0.232 0.000 2.433 131 S HA 0.557 5.027 4.470 0.000 0.000 0.310 131 S C -0.151 174.340 174.600 -0.183 0.000 1.097 131 S CA -0.460 57.629 58.200 -0.185 0.000 1.103 131 S CB 1.272 64.400 63.200 -0.120 0.000 0.992 131 S HN 0.632 nan 8.310 nan 0.000 0.469 132 V N 4.016 123.806 119.914 -0.206 0.000 2.398 132 V HA 0.503 4.623 4.120 0.000 0.000 0.286 132 V C -0.214 175.894 176.094 0.024 0.000 1.026 132 V CA -0.686 61.558 62.300 -0.094 0.000 0.868 132 V CB 1.448 33.162 31.823 -0.181 0.000 0.982 132 V HN 0.623 nan 8.190 nan 0.000 0.443 133 V N 3.973 124.079 119.914 0.320 0.000 2.448 133 V HA 0.400 4.520 4.120 0.000 0.000 0.295 133 V C -0.194 176.319 176.094 0.699 0.000 1.025 133 V CA -0.458 62.119 62.300 0.461 0.000 0.859 133 V CB 1.777 33.776 31.823 0.293 0.000 0.988 133 V HN 1.042 nan 8.190 nan 0.000 0.431 134 c N 7.028 126.041 118.600 0.689 0.000 2.351 134 c HA 0.819 5.389 4.570 0.000 0.000 0.326 134 c C -0.544 173.745 174.090 0.331 0.000 1.272 134 c CA -0.601 55.961 56.329 0.390 0.000 1.650 134 c CB 0.469 42.953 42.510 -0.042 0.000 2.257 134 c HN 0.849 nan 8.230 nan 0.000 0.505 135 L N 6.734 128.165 121.223 0.347 0.000 2.333 135 L HA 0.744 5.084 4.340 0.000 0.000 0.280 135 L C -1.285 175.764 176.870 0.299 0.000 1.004 135 L CA -0.172 54.882 54.840 0.357 0.000 0.820 135 L CB 1.370 43.714 42.059 0.475 0.000 1.247 135 L HN 0.582 nan 8.230 nan 0.000 0.416 136 L N 5.151 126.522 121.223 0.247 0.000 2.276 136 L HA 0.510 4.850 4.340 0.000 0.000 0.286 136 L C -0.376 176.744 176.870 0.418 0.000 1.024 136 L CA -0.030 54.932 54.840 0.203 0.000 0.826 136 L CB 0.915 42.963 42.059 -0.019 0.000 1.211 136 L HN 0.656 nan 8.230 nan 0.000 0.422 137 N N 2.539 121.474 118.700 0.391 0.000 2.362 137 N HA 0.392 5.132 4.740 0.000 0.000 0.298 137 N C -0.678 175.025 175.510 0.321 0.000 1.048 137 N CA -0.341 52.923 53.050 0.357 0.000 0.858 137 N CB 0.809 39.506 38.487 0.351 0.000 1.218 137 N HN 0.392 nan 8.380 nan 0.000 0.488 138 N N 1.635 120.444 118.700 0.181 0.000 2.642 138 N HA -0.221 4.519 4.740 0.000 0.000 0.269 138 N C -1.543 174.060 175.510 0.154 0.000 1.073 138 N CA 1.043 54.142 53.050 0.082 0.000 0.748 138 N CB -1.449 37.089 38.487 0.085 0.000 0.894 138 N HN 0.486 nan 8.380 nan 0.000 0.548 139 F N -1.435 118.562 119.950 0.080 0.000 2.593 139 F HA 0.835 5.362 4.527 0.000 0.000 0.320 139 F C -0.539 175.422 175.800 0.268 0.000 1.060 139 F CA -1.397 56.630 58.000 0.045 0.000 0.940 139 F CB 1.521 40.363 39.000 -0.263 0.000 1.268 139 F HN 0.047 nan 8.300 nan 0.000 0.475 140 Y N 2.276 122.814 120.300 0.396 0.000 2.519 140 Y HA 0.566 5.116 4.550 0.000 0.000 0.336 140 Y C -2.883 173.320 175.900 0.505 0.000 1.089 140 Y CA -2.138 56.216 58.100 0.424 0.000 1.025 140 Y CB 2.729 41.327 38.460 0.230 0.000 1.318 140 Y HN 0.521 nan 8.280 nan 0.000 0.452 141 P HA 0.236 nan 4.420 nan 0.000 0.302 141 P C 0.007 177.252 177.300 -0.091 0.000 1.307 141 P CA -0.056 62.504 63.100 -0.900 0.000 0.754 141 P CB 1.232 32.497 31.700 -0.726 0.000 1.298 142 R N -0.525 119.765 120.500 -0.351 0.000 2.092 142 R HA -0.081 4.259 4.340 0.000 0.000 0.231 142 R C 0.182 176.503 176.300 0.035 0.000 1.119 142 R CA 1.057 56.937 56.100 -0.367 0.000 0.970 142 R CB -0.464 29.356 30.300 -0.799 0.000 0.864 142 R HN 0.448 nan 8.270 nan 0.000 0.440 143 E N 0.372 120.550 120.200 -0.036 0.000 2.493 143 E HA 0.189 4.539 4.350 0.000 0.000 0.255 143 E C -0.999 175.632 176.600 0.053 0.000 0.999 143 E CA 0.631 57.022 56.400 -0.016 0.000 0.934 143 E CB 1.278 30.932 29.700 -0.076 0.000 0.940 143 E HN 0.389 nan 8.360 nan 0.000 0.473 144 A N 3.456 126.289 122.820 0.023 0.000 2.574 144 A HA 0.595 4.915 4.320 0.000 0.000 0.297 144 A C -1.128 176.423 177.584 -0.055 0.000 1.062 144 A CA -0.910 51.111 52.037 -0.027 0.000 0.686 144 A CB 1.468 20.346 19.000 -0.203 0.000 1.285 144 A HN 0.427 nan 8.150 nan 0.000 0.403 145 K N 1.451 121.807 120.400 -0.074 0.000 2.292 145 K HA 0.713 5.033 4.320 0.000 0.000 0.257 145 K C -1.628 174.912 176.600 -0.100 0.000 0.940 145 K CA -0.421 55.826 56.287 -0.067 0.000 0.811 145 K CB 1.707 34.173 32.500 -0.057 0.000 1.120 145 K HN 0.504 nan 8.250 nan 0.000 0.428 146 V N 4.685 124.543 119.914 -0.094 0.000 2.588 146 V HA 0.369 4.489 4.120 0.000 0.000 0.304 146 V C -1.017 174.992 176.094 -0.141 0.000 1.042 146 V CA -0.766 61.439 62.300 -0.158 0.000 0.877 146 V CB 1.598 33.321 31.823 -0.167 0.000 0.996 146 V HN 0.907 nan 8.190 nan 0.000 0.425 147 Q N 2.737 122.411 119.800 -0.210 0.000 2.359 147 Q HA 0.570 4.910 4.340 0.000 0.000 0.274 147 Q C -2.030 173.852 176.000 -0.196 0.000 1.074 147 Q CA -0.840 54.894 55.803 -0.117 0.000 0.810 147 Q CB 2.194 30.904 28.738 -0.046 0.000 1.342 147 Q HN 0.603 nan 8.270 nan 0.000 0.427 148 W N 1.666 122.968 121.300 0.004 0.000 2.438 148 W HA 0.510 5.170 4.660 0.000 0.000 0.324 148 W C -0.257 176.244 176.519 -0.031 0.000 1.119 148 W CA -0.492 56.856 57.345 0.005 0.000 1.221 148 W CB 1.706 31.185 29.460 0.032 0.000 1.253 148 W HN 0.423 nan 8.180 nan 0.000 0.555 149 K N 2.228 122.745 120.400 0.195 0.000 2.502 149 K HA 0.500 4.820 4.320 0.000 0.000 0.254 149 K C -1.345 175.227 176.600 -0.047 0.000 0.947 149 K CA -0.806 55.507 56.287 0.044 0.000 0.834 149 K CB 2.013 34.506 32.500 -0.011 0.000 1.112 149 K HN 0.159 nan 8.250 nan 0.000 0.427 150 V N 3.262 123.078 119.914 -0.163 0.000 2.370 150 V HA 0.113 4.233 4.120 0.000 0.000 0.283 150 V C -0.029 175.877 176.094 -0.314 0.000 1.023 150 V CA -0.619 61.428 62.300 -0.422 0.000 0.857 150 V CB 1.211 32.663 31.823 -0.620 0.000 0.985 150 V HN 0.864 nan 8.190 nan 0.000 0.443 151 D N 4.157 124.387 120.400 -0.284 0.000 2.751 151 D HA -0.225 4.415 4.640 0.000 0.000 0.233 151 D C 1.061 177.309 176.300 -0.087 0.000 1.149 151 D CA 1.357 55.278 54.000 -0.131 0.000 0.682 151 D CB -0.934 39.853 40.800 -0.021 0.000 1.068 151 D HN 0.908 nan 8.370 nan 0.000 0.429 152 N N -2.255 116.387 118.700 -0.095 0.000 2.863 152 N HA -0.247 4.493 4.740 0.000 0.000 0.245 152 N C -0.250 175.231 175.510 -0.048 0.000 1.001 152 N CA 1.372 54.386 53.050 -0.061 0.000 0.901 152 N CB -1.017 37.443 38.487 -0.045 0.000 1.124 152 N HN 0.612 nan 8.380 nan 0.000 0.582 153 A N 0.423 123.207 122.820 -0.061 0.000 2.320 153 A HA 0.546 4.866 4.320 0.000 0.000 0.287 153 A C 0.261 177.823 177.584 -0.037 0.000 1.181 153 A CA -0.446 51.563 52.037 -0.046 0.000 0.831 153 A CB 0.552 19.522 19.000 -0.049 0.000 1.102 153 A HN 0.353 nan 8.150 nan 0.000 0.513 154 L N 2.446 123.661 121.223 -0.014 0.000 2.455 154 L HA 0.188 4.528 4.340 0.000 0.000 0.272 154 L C 0.178 177.059 176.870 0.020 0.000 1.174 154 L CA 0.626 55.472 54.840 0.009 0.000 0.869 154 L CB 0.458 42.522 42.059 0.009 0.000 1.130 154 L HN 0.684 nan 8.230 nan 0.000 0.474 155 Q N 3.055 122.890 119.800 0.058 0.000 2.227 155 Q HA 0.642 4.982 4.340 0.000 0.000 0.245 155 Q C -0.724 175.318 176.000 0.070 0.000 0.926 155 Q CA -0.320 55.520 55.803 0.061 0.000 0.895 155 Q CB 1.728 30.528 28.738 0.103 0.000 1.230 155 Q HN 0.754 nan 8.270 nan 0.000 0.450 156 S N -2.139 113.590 115.700 0.048 0.000 2.563 156 S HA 0.600 5.070 4.470 0.000 0.000 0.279 156 S C 0.327 174.947 174.600 0.033 0.000 1.155 156 S CA -0.177 58.051 58.200 0.047 0.000 0.928 156 S CB 1.397 64.617 63.200 0.034 0.000 1.107 156 S HN 0.960 nan 8.310 nan 0.000 0.462 157 G N 2.846 111.669 108.800 0.038 0.000 2.176 157 G HA2 -0.294 3.666 3.960 0.000 0.000 0.253 157 G HA3 -0.294 3.666 3.960 0.000 0.000 0.253 157 G C 0.265 175.175 174.900 0.017 0.000 0.979 157 G CA 0.438 45.554 45.100 0.026 0.000 0.641 157 G HN 1.335 nan 8.290 nan 0.000 0.530 158 N N 0.160 118.866 118.700 0.011 0.000 2.171 158 N HA 0.293 5.033 4.740 0.000 0.000 0.212 158 N C 0.576 176.062 175.510 -0.041 0.000 1.184 158 N CA 0.791 53.830 53.050 -0.018 0.000 0.888 158 N CB 0.267 38.732 38.487 -0.036 0.000 1.038 158 N HN 0.913 nan 8.380 nan 0.000 0.517 159 S N -0.698 115.004 115.700 0.004 0.000 2.607 159 S HA 0.618 5.088 4.470 0.000 0.000 0.303 159 S C -0.706 173.937 174.600 0.073 0.000 1.086 159 S CA -0.693 57.521 58.200 0.023 0.000 0.995 159 S CB 2.310 65.583 63.200 0.122 0.000 1.084 159 S HN 0.119 nan 8.310 nan 0.000 0.507 160 Q N 0.340 120.191 119.800 0.086 0.000 2.372 160 Q HA 0.466 4.806 4.340 0.000 0.000 0.273 160 Q C -1.289 174.783 176.000 0.122 0.000 1.078 160 Q CA -0.601 55.255 55.803 0.088 0.000 0.806 160 Q CB 2.654 31.424 28.738 0.053 0.000 1.332 160 Q HN 0.748 nan 8.270 nan 0.000 0.435 161 E N 0.662 120.928 120.200 0.110 0.000 2.207 161 E HA 0.578 4.928 4.350 0.000 0.000 0.270 161 E C -1.231 175.428 176.600 0.098 0.000 0.927 161 E CA -0.503 55.969 56.400 0.120 0.000 0.799 161 E CB 2.284 32.051 29.700 0.111 0.000 1.172 161 E HN 0.318 nan 8.360 nan 0.000 0.404 162 S N 1.362 117.127 115.700 0.108 0.000 2.540 162 S HA 0.528 4.998 4.470 0.000 0.000 0.275 162 S C -1.459 173.209 174.600 0.114 0.000 1.123 162 S CA -0.631 57.626 58.200 0.094 0.000 0.907 162 S CB 1.289 64.536 63.200 0.077 0.000 1.081 162 S HN 0.216 nan 8.310 nan 0.000 0.476 163 V N 3.829 123.805 119.914 0.104 0.000 2.588 163 V HA 0.528 4.648 4.120 0.000 0.000 0.304 163 V C 0.560 176.724 176.094 0.117 0.000 1.042 163 V CA -0.838 61.537 62.300 0.125 0.000 0.877 163 V CB 1.614 33.500 31.823 0.105 0.000 0.996 163 V HN 1.029 nan 8.190 nan 0.000 0.425 164 T N 1.212 115.838 114.554 0.121 0.000 2.802 164 T HA 0.305 4.655 4.350 0.000 0.000 0.305 164 T C 0.095 174.884 174.700 0.149 0.000 1.053 164 T CA -0.621 61.538 62.100 0.097 0.000 1.058 164 T CB 0.734 69.633 68.868 0.052 0.000 0.988 164 T HN 0.597 nan 8.240 nan 0.000 0.539 165 E N 0.755 121.012 120.200 0.095 0.000 2.409 165 E HA 0.052 4.402 4.350 0.000 0.000 0.257 165 E C 0.310 176.902 176.600 -0.013 0.000 1.150 165 E CA -0.284 56.176 56.400 0.101 0.000 0.942 165 E CB 0.316 30.048 29.700 0.054 0.000 0.979 165 E HN 0.779 nan 8.360 nan 0.000 0.447 166 Q N 1.616 121.357 119.800 -0.099 0.000 2.263 166 Q HA -0.110 4.230 4.340 0.000 0.000 0.289 166 Q C -0.130 175.722 176.000 -0.246 0.000 1.061 166 Q CA 0.227 55.768 55.803 -0.437 0.000 0.927 166 Q CB 0.434 28.980 28.738 -0.321 0.000 1.154 166 Q HN 0.313 nan 8.270 nan 0.000 0.378 167 D N 2.238 122.472 120.400 -0.277 0.000 2.450 167 D HA -0.067 4.573 4.640 0.000 0.000 0.247 167 D C 0.546 176.771 176.300 -0.124 0.000 1.162 167 D CA 0.422 54.327 54.000 -0.158 0.000 0.879 167 D CB 0.876 41.589 40.800 -0.145 0.000 1.163 167 D HN 0.749 nan 8.370 nan 0.000 0.472 168 S N 3.237 118.890 115.700 -0.078 0.000 2.603 168 S HA -0.066 4.404 4.470 0.000 0.000 0.229 168 S C 1.187 175.754 174.600 -0.055 0.000 0.972 168 S CA 0.548 58.714 58.200 -0.057 0.000 0.935 168 S CB 0.263 63.444 63.200 -0.032 0.000 0.769 168 S HN 0.493 nan 8.310 nan 0.000 0.536 169 K N 0.937 121.300 120.400 -0.062 0.000 2.286 169 K HA 0.085 4.405 4.320 0.000 0.000 0.203 169 K C 0.867 177.430 176.600 -0.061 0.000 1.078 169 K CA 0.948 57.204 56.287 -0.051 0.000 0.957 169 K CB 0.056 32.533 32.500 -0.038 0.000 1.018 169 K HN 0.481 nan 8.250 nan 0.000 0.484 170 D N -0.526 119.829 120.400 -0.074 0.000 2.431 170 D HA 0.078 4.718 4.640 0.000 0.000 0.213 170 D C -0.197 176.031 176.300 -0.120 0.000 1.130 170 D CA -0.037 53.916 54.000 -0.078 0.000 0.834 170 D CB 0.620 41.389 40.800 -0.052 0.000 0.985 170 D HN -0.120 nan 8.370 nan 0.000 0.504 171 S N -0.617 114.991 115.700 -0.153 0.000 3.521 171 S HA -0.176 4.294 4.470 0.000 0.000 0.328 171 S C 0.569 175.007 174.600 -0.269 0.000 1.165 171 S CA 1.138 59.206 58.200 -0.221 0.000 0.941 171 S CB -2.371 60.684 63.200 -0.241 0.000 0.951 171 S HN 0.853 nan 8.310 nan 0.000 0.539 172 T N -1.645 112.759 114.554 -0.249 0.000 2.910 172 T HA 0.782 5.132 4.350 0.000 0.000 0.279 172 T C -0.357 174.024 174.700 -0.530 0.000 0.989 172 T CA -0.669 61.286 62.100 -0.242 0.000 0.968 172 T CB 1.054 69.857 68.868 -0.108 0.000 1.135 172 T HN 0.141 nan 8.240 nan 0.000 0.562 173 Y N -0.814 119.261 120.300 -0.375 0.000 2.562 173 Y HA 0.675 5.225 4.550 0.000 0.000 0.343 173 Y C 0.405 175.876 175.900 -0.714 0.000 1.025 173 Y CA -0.855 56.928 58.100 -0.528 0.000 1.082 173 Y CB 2.608 40.658 38.460 -0.683 0.000 1.264 173 Y HN 0.758 nan 8.280 nan 0.000 0.478 174 S N 1.772 117.371 115.700 -0.169 0.000 2.570 174 S HA 0.743 5.213 4.470 0.000 0.000 0.286 174 S C -1.737 173.001 174.600 0.230 0.000 1.099 174 S CA -0.782 57.448 58.200 0.049 0.000 0.913 174 S CB 1.936 65.193 63.200 0.095 0.000 1.085 174 S HN 0.566 nan 8.310 nan 0.000 0.480 175 L N 2.205 123.673 121.223 0.408 0.000 2.431 175 L HA 0.715 5.055 4.340 0.000 0.000 0.266 175 L C -0.840 176.176 176.870 0.244 0.000 0.978 175 L CA -0.274 54.759 54.840 0.322 0.000 0.822 175 L CB 1.980 44.277 42.059 0.397 0.000 1.310 175 L HN 0.791 nan 8.230 nan 0.000 0.409 176 S N 1.997 117.813 115.700 0.194 0.000 2.472 176 S HA 0.694 5.164 4.470 0.000 0.000 0.303 176 S C -0.569 174.155 174.600 0.206 0.000 1.099 176 S CA -0.634 57.685 58.200 0.198 0.000 1.077 176 S CB 1.778 65.074 63.200 0.160 0.000 1.031 176 S HN 0.603 nan 8.310 nan 0.000 0.487 177 S N 1.581 117.446 115.700 0.274 0.000 2.473 177 S HA 0.661 5.131 4.470 0.000 0.000 0.307 177 S C -0.889 174.003 174.600 0.487 0.000 1.094 177 S CA -0.477 57.944 58.200 0.369 0.000 1.070 177 S CB 0.897 64.343 63.200 0.408 0.000 1.019 177 S HN 0.796 nan 8.310 nan 0.000 0.480 178 T N 5.352 120.082 114.554 0.294 0.000 2.791 178 T HA 0.392 4.742 4.350 0.000 0.000 0.288 178 T C -0.815 173.822 174.700 -0.104 0.000 0.999 178 T CA -0.407 61.761 62.100 0.113 0.000 0.952 178 T CB 0.896 69.798 68.868 0.057 0.000 0.938 178 T HN 0.517 nan 8.240 nan 0.000 0.444 179 L N 4.340 125.277 121.223 -0.477 0.000 2.265 179 L HA 0.532 4.872 4.340 0.000 0.000 0.288 179 L C -0.134 176.519 176.870 -0.362 0.000 1.058 179 L CA 0.291 54.727 54.840 -0.674 0.000 0.809 179 L CB 0.733 41.916 42.059 -1.461 0.000 1.179 179 L HN 0.565 nan 8.230 nan 0.000 0.429 180 T N 6.785 121.209 114.554 -0.217 0.000 2.779 180 T HA 0.683 5.033 4.350 0.000 0.000 0.280 180 T C -0.429 174.218 174.700 -0.089 0.000 0.987 180 T CA -0.345 61.674 62.100 -0.135 0.000 0.966 180 T CB 0.743 69.559 68.868 -0.086 0.000 0.933 180 T HN 0.451 nan 8.240 nan 0.000 0.442 181 L N 2.094 123.278 121.223 -0.066 0.000 2.409 181 L HA 0.572 4.912 4.340 0.000 0.000 0.262 181 L C 0.553 177.431 176.870 0.014 0.000 0.992 181 L CA -1.264 53.579 54.840 0.005 0.000 0.817 181 L CB 2.294 44.403 42.059 0.083 0.000 1.350 181 L HN 0.705 nan 8.230 nan 0.000 0.411 182 S N 0.358 116.084 115.700 0.044 0.000 2.568 182 S HA 0.050 4.520 4.470 0.000 0.000 0.282 182 S C 0.965 175.619 174.600 0.090 0.000 1.338 182 S CA -0.239 57.990 58.200 0.047 0.000 1.045 182 S CB 1.134 64.365 63.200 0.052 0.000 0.873 182 S HN 0.809 nan 8.310 nan 0.000 0.516 183 K N 2.144 122.587 120.400 0.072 0.000 2.127 183 K HA -0.233 4.087 4.320 0.000 0.000 0.208 183 K C 2.161 178.857 176.600 0.159 0.000 1.047 183 K CA 1.602 57.960 56.287 0.119 0.000 0.927 183 K CB -0.938 31.606 32.500 0.075 0.000 0.716 183 K HN 0.806 nan 8.250 nan 0.000 0.450 184 A N 2.009 124.895 122.820 0.110 0.000 1.849 184 A HA -0.257 4.063 4.320 0.000 0.000 0.217 184 A C 1.767 179.431 177.584 0.133 0.000 1.202 184 A CA 2.241 54.336 52.037 0.098 0.000 0.629 184 A CB -0.960 18.081 19.000 0.069 0.000 0.834 184 A HN 0.485 nan 8.150 nan 0.000 0.447 185 D N -1.640 118.857 120.400 0.162 0.000 2.133 185 D HA -0.205 4.435 4.640 0.000 0.000 0.195 185 D C 1.723 178.231 176.300 0.346 0.000 0.997 185 D CA 1.896 56.036 54.000 0.234 0.000 0.840 185 D CB -0.625 40.302 40.800 0.211 0.000 0.947 185 D HN 0.621 nan 8.370 nan 0.000 0.452 186 Y N 2.062 122.480 120.300 0.197 0.000 2.207 186 Y HA -0.191 4.359 4.550 0.000 0.000 0.287 186 Y C 2.017 178.066 175.900 0.249 0.000 1.156 186 Y CA 1.448 59.688 58.100 0.234 0.000 1.182 186 Y CB 0.049 38.546 38.460 0.061 0.000 0.979 186 Y HN -0.120 nan 8.280 nan 0.000 0.521 187 E N 0.451 120.694 120.200 0.071 0.000 2.204 187 E HA -0.155 4.195 4.350 0.000 0.000 0.194 187 E C 1.953 178.528 176.600 -0.042 0.000 0.989 187 E CA 1.009 57.387 56.400 -0.036 0.000 0.824 187 E CB -0.192 29.528 29.700 0.033 0.000 0.756 187 E HN 0.579 nan 8.360 nan 0.000 0.477 188 K N 0.289 120.681 120.400 -0.013 0.000 2.009 188 K HA -0.113 4.207 4.320 0.000 0.000 0.210 188 K C 0.716 177.139 176.600 -0.294 0.000 1.049 188 K CA 1.215 57.389 56.287 -0.189 0.000 0.929 188 K CB -0.216 32.090 32.500 -0.324 0.000 0.714 188 K HN 0.246 nan 8.250 nan 0.000 0.440 189 H N -0.997 118.047 119.070 -0.042 0.000 2.517 189 H HA 0.213 4.769 4.556 0.000 0.000 0.346 189 H C 0.848 176.121 175.328 -0.092 0.000 1.222 189 H CA -0.452 55.526 56.048 -0.116 0.000 1.314 189 H CB 1.492 31.104 29.762 -0.251 0.000 1.609 189 H HN -0.140 nan 8.280 nan 0.000 0.571 190 K N 0.325 120.719 120.400 -0.009 0.000 2.403 190 K HA 0.206 4.526 4.320 0.000 0.000 0.199 190 K C -0.536 176.061 176.600 -0.005 0.000 1.199 190 K CA 0.385 56.682 56.287 0.016 0.000 0.924 190 K CB 0.917 33.415 32.500 -0.003 0.000 1.137 190 K HN 0.295 nan 8.250 nan 0.000 0.510 191 V N 2.749 122.552 119.914 -0.184 0.000 2.370 191 V HA 0.281 4.401 4.120 0.000 0.000 0.279 191 V C -1.225 174.588 176.094 -0.470 0.000 1.029 191 V CA -0.598 61.573 62.300 -0.214 0.000 0.870 191 V CB 0.688 32.425 31.823 -0.143 0.000 0.984 191 V HN 0.099 nan 8.190 nan 0.000 0.451 192 Y N 3.153 123.207 120.300 -0.410 0.000 2.328 192 Y HA 0.761 5.311 4.550 0.000 0.000 0.336 192 Y C 0.316 176.086 175.900 -0.216 0.000 0.960 192 Y CA -0.500 57.380 58.100 -0.367 0.000 1.134 192 Y CB 2.051 40.113 38.460 -0.664 0.000 1.166 192 Y HN 0.708 nan 8.280 nan 0.000 0.464 193 A N 2.097 124.987 122.820 0.116 0.000 2.475 193 A HA 0.779 5.099 4.320 0.000 0.000 0.301 193 A C -1.064 176.531 177.584 0.017 0.000 1.059 193 A CA -0.781 51.294 52.037 0.062 0.000 0.710 193 A CB 0.681 19.668 19.000 -0.021 0.000 1.288 193 A HN 0.960 nan 8.150 nan 0.000 0.408 194 c N 0.769 119.234 118.600 -0.225 0.000 2.455 194 c HA 0.860 5.430 4.570 0.000 0.000 0.320 194 c C -0.434 173.453 174.090 -0.337 0.000 1.226 194 c CA -0.560 55.431 56.329 -0.562 0.000 1.569 194 c CB 0.659 42.424 42.510 -1.243 0.000 2.200 194 c HN 1.004 nan 8.230 nan 0.000 0.491 195 E N 2.590 122.612 120.200 -0.298 0.000 2.158 195 E HA 0.630 4.980 4.350 0.000 0.000 0.271 195 E C -1.309 175.171 176.600 -0.199 0.000 0.911 195 E CA -0.477 55.806 56.400 -0.195 0.000 0.767 195 E CB 1.702 31.322 29.700 -0.134 0.000 1.120 195 E HN 0.733 nan 8.360 nan 0.000 0.405 196 V N 4.119 123.929 119.914 -0.172 0.000 2.417 196 V HA 0.331 4.451 4.120 0.000 0.000 0.291 196 V C -0.225 175.799 176.094 -0.116 0.000 1.024 196 V CA -0.534 61.666 62.300 -0.166 0.000 0.861 196 V CB 1.808 33.518 31.823 -0.189 0.000 0.985 196 V HN 0.741 nan 8.190 nan 0.000 0.436 197 T N 5.046 119.540 114.554 -0.099 0.000 2.786 197 T HA 0.524 4.874 4.350 0.000 0.000 0.283 197 T C -0.805 173.881 174.700 -0.024 0.000 0.992 197 T CA -0.285 61.778 62.100 -0.062 0.000 0.954 197 T CB 0.373 69.202 68.868 -0.064 0.000 0.934 197 T HN 0.765 nan 8.240 nan 0.000 0.440 198 H N 1.894 120.888 119.070 -0.127 0.000 3.046 198 H HA 0.201 4.757 4.556 0.000 0.000 0.363 198 H C 0.493 175.781 175.328 -0.067 0.000 1.203 198 H CA -0.465 55.508 56.048 -0.125 0.000 1.169 198 H CB 2.070 31.716 29.762 -0.193 0.000 1.851 198 H HN 0.667 nan 8.280 nan 0.000 0.546 199 Q N 2.350 121.778 119.800 -0.621 0.000 2.297 199 Q HA -0.072 4.268 4.340 0.000 0.000 0.208 199 Q C 1.146 177.088 176.000 -0.097 0.000 0.981 199 Q CA 1.877 57.482 55.803 -0.330 0.000 0.876 199 Q CB -0.122 28.398 28.738 -0.365 0.000 0.921 199 Q HN 0.795 nan 8.270 nan 0.000 0.446 200 G N -0.059 108.816 108.800 0.126 0.000 2.985 200 G HA2 0.153 4.113 3.960 0.000 0.000 0.209 200 G HA3 0.153 4.113 3.960 0.000 0.000 0.209 200 G C 0.164 175.149 174.900 0.141 0.000 1.165 200 G CA -0.283 44.956 45.100 0.232 0.000 0.776 200 G HN 0.170 nan 8.290 nan 0.000 0.541 201 L N 1.612 122.898 121.223 0.105 0.000 2.287 201 L HA 0.221 4.561 4.340 0.000 0.000 0.287 201 L C 1.746 178.623 176.870 0.011 0.000 1.022 201 L CA -0.547 54.319 54.840 0.042 0.000 0.814 201 L CB 1.955 44.029 42.059 0.024 0.000 1.217 201 L HN 0.175 nan 8.230 nan 0.000 0.420 202 S N 0.822 116.526 115.700 0.006 0.000 2.442 202 S HA -0.075 4.395 4.470 0.000 0.000 0.236 202 S C 0.717 175.309 174.600 -0.013 0.000 1.007 202 S CA 0.656 58.854 58.200 -0.004 0.000 0.965 202 S CB -0.146 63.052 63.200 -0.002 0.000 0.773 202 S HN 0.728 nan 8.310 nan 0.000 0.504 203 S N 0.376 116.066 115.700 -0.017 0.000 2.547 203 S HA 0.591 5.061 4.470 0.000 0.000 0.270 203 S C -3.489 171.091 174.600 -0.033 0.000 1.150 203 S CA -1.543 56.642 58.200 -0.025 0.000 0.850 203 S CB 1.163 64.348 63.200 -0.025 0.000 1.118 203 S HN 0.075 nan 8.310 nan 0.000 0.461 204 P HA 0.137 nan 4.420 nan 0.000 0.262 204 P C -0.330 176.932 177.300 -0.062 0.000 1.182 204 P CA -0.036 63.032 63.100 -0.054 0.000 0.761 204 P CB 0.480 32.145 31.700 -0.058 0.000 0.795 205 V N 4.021 123.888 119.914 -0.078 0.000 2.612 205 V HA 0.474 4.594 4.120 0.000 0.000 0.301 205 V C -0.272 175.758 176.094 -0.106 0.000 1.046 205 V CA 0.018 62.266 62.300 -0.088 0.000 0.946 205 V CB 1.812 33.575 31.823 -0.098 0.000 1.003 205 V HN 0.621 nan 8.190 nan 0.000 0.459 206 T N 6.544 121.039 114.554 -0.098 0.000 2.848 206 T HA 0.545 4.895 4.350 0.000 0.000 0.285 206 T C -0.979 173.666 174.700 -0.092 0.000 0.995 206 T CA -0.742 61.297 62.100 -0.101 0.000 0.970 206 T CB 1.309 70.129 68.868 -0.079 0.000 0.976 206 T HN 0.614 nan 8.240 nan 0.000 0.441 207 K N 2.178 122.520 120.400 -0.097 0.000 2.259 207 K HA 0.836 5.156 4.320 0.000 0.000 0.249 207 K C -0.391 176.213 176.600 0.007 0.000 0.942 207 K CA -0.774 55.480 56.287 -0.054 0.000 0.816 207 K CB 2.081 34.535 32.500 -0.077 0.000 1.155 207 K HN 0.830 nan 8.250 nan 0.000 0.428 208 S N 0.576 116.317 115.700 0.068 0.000 2.588 208 S HA 0.810 5.280 4.470 0.000 0.000 0.269 208 S C -0.999 173.734 174.600 0.222 0.000 1.157 208 S CA -1.039 57.223 58.200 0.103 0.000 0.824 208 S CB 1.116 64.327 63.200 0.019 0.000 1.126 208 S HN 0.536 nan 8.310 nan 0.000 0.464 209 F N -0.807 119.234 119.950 0.152 0.000 2.631 209 F HA 0.755 5.282 4.527 -0.000 0.000 0.308 209 F C -1.423 174.489 175.800 0.186 0.000 1.097 209 F CA -1.020 57.065 58.000 0.142 0.000 0.952 209 F CB 1.119 40.200 39.000 0.135 0.000 1.307 209 F HN 0.481 nan 8.300 nan 0.000 0.450 210 N N 2.113 121.003 118.700 0.317 0.000 2.419 210 N HA 0.268 5.008 4.740 0.000 0.000 0.277 210 N C -0.856 174.874 175.510 0.366 0.000 1.006 210 N CA -0.649 52.537 53.050 0.226 0.000 0.923 210 N CB 1.927 40.496 38.487 0.136 0.000 1.140 210 N HN 0.736 nan 8.380 nan 0.000 0.488 211 R N 1.200 121.887 120.500 0.313 0.000 2.502 211 R HA 0.180 4.520 4.340 0.000 0.000 0.292 211 R C 0.323 176.725 176.300 0.169 0.000 0.998 211 R CA 0.653 56.917 56.100 0.274 0.000 1.056 211 R CB -0.254 30.064 30.300 0.029 0.000 0.939 211 R HN 0.790 nan 8.270 nan 0.000 0.411 212 G N 3.635 112.536 108.800 0.168 0.000 2.546 212 G HA2 -0.274 3.686 3.960 0.000 0.000 0.285 212 G HA3 -0.274 3.686 3.960 0.000 0.000 0.285 212 G C -0.352 174.607 174.900 0.098 0.000 1.105 212 G CA 0.327 45.492 45.100 0.108 0.000 1.189 212 G HN 0.792 nan 8.290 nan 0.000 0.534 213 E N 0.000 120.261 120.200 0.102 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.450 56.400 0.084 0.000 0.976 213 E CB 0.000 29.762 29.700 0.104 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440