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 1tjg_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.557 177.584 -0.045 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 19.010 19.000 0.017 0.000 0.831 2 L N 0.952 122.149 121.223 -0.043 0.000 2.361 2 L HA 0.429 4.769 4.340 0.000 0.000 0.278 2 L C 0.498 177.377 176.870 0.014 0.000 1.113 2 L CA 0.098 54.918 54.840 -0.033 0.000 0.849 2 L CB 0.758 42.827 42.059 0.017 0.000 1.155 2 L HN 0.752 nan 8.230 nan 0.000 0.452 3 Q N 4.850 124.660 119.800 0.016 0.000 2.256 3 Q HA 0.450 4.791 4.340 0.000 0.000 0.254 3 Q C -1.471 174.555 176.000 0.044 0.000 0.916 3 Q CA -0.511 55.312 55.803 0.034 0.000 0.932 3 Q CB 1.076 29.833 28.738 0.031 0.000 1.207 3 Q HN 0.672 nan 8.270 nan 0.000 0.426 4 L N 3.532 124.785 121.223 0.050 0.000 2.325 4 L HA 0.444 4.784 4.340 0.000 0.000 0.281 4 L C -0.669 176.244 176.870 0.071 0.000 1.004 4 L CA -0.566 54.302 54.840 0.047 0.000 0.823 4 L CB 2.047 44.112 42.059 0.010 0.000 1.236 4 L HN 0.630 nan 8.230 nan 0.000 0.415 5 T N 2.790 117.392 114.554 0.079 0.000 2.772 5 T HA 0.359 4.709 4.350 0.000 0.000 0.288 5 T C -0.304 174.464 174.700 0.112 0.000 0.994 5 T CA -0.557 61.597 62.100 0.089 0.000 0.951 5 T CB 1.230 70.144 68.868 0.077 0.000 0.933 5 T HN 0.465 nan 8.240 nan 0.000 0.447 6 Q N 1.916 121.790 119.800 0.123 0.000 2.230 6 Q HA 0.679 5.019 4.340 0.000 0.000 0.253 6 Q C -0.332 175.746 176.000 0.129 0.000 0.919 6 Q CA -0.816 55.083 55.803 0.161 0.000 0.908 6 Q CB 1.605 30.452 28.738 0.182 0.000 1.245 6 Q HN 0.781 nan 8.270 nan 0.000 0.437 7 S N 0.897 116.679 115.700 0.136 0.000 2.546 7 S HA 0.642 5.113 4.470 0.000 0.000 0.272 7 S C -2.834 171.813 174.600 0.078 0.000 1.140 7 S CA -1.385 56.870 58.200 0.091 0.000 0.920 7 S CB 2.063 65.308 63.200 0.075 0.000 1.083 7 S HN 0.350 nan 8.310 nan 0.000 0.476 8 P HA 0.274 nan 4.420 nan 0.000 0.276 8 P C 0.938 178.271 177.300 0.054 0.000 1.261 8 P CA -0.534 62.594 63.100 0.046 0.000 0.800 8 P CB 1.080 32.799 31.700 0.031 0.000 1.066 9 S N -0.751 114.976 115.700 0.044 0.000 2.428 9 S HA 0.011 4.481 4.470 0.000 0.000 0.230 9 S C 0.942 175.565 174.600 0.039 0.000 1.014 9 S CA 0.551 58.776 58.200 0.042 0.000 0.957 9 S CB -0.399 62.820 63.200 0.032 0.000 0.784 9 S HN 0.550 nan 8.310 nan 0.000 0.499 10 S N -0.293 115.428 115.700 0.035 0.000 2.540 10 S HA 0.713 5.183 4.470 0.000 0.000 0.275 10 S C -1.487 173.144 174.600 0.053 0.000 1.123 10 S CA -0.879 57.347 58.200 0.043 0.000 0.907 10 S CB 1.589 64.796 63.200 0.011 0.000 1.081 10 S HN 0.522 nan 8.310 nan 0.000 0.476 11 L N 3.356 124.631 121.223 0.087 0.000 2.436 11 L HA 0.750 5.090 4.340 0.000 0.000 0.268 11 L C -0.648 176.316 176.870 0.157 0.000 0.974 11 L CA -0.226 54.669 54.840 0.091 0.000 0.826 11 L CB 2.126 44.218 42.059 0.056 0.000 1.291 11 L HN 0.654 nan 8.230 nan 0.000 0.406 12 S N 3.651 119.451 115.700 0.166 0.000 2.462 12 S HA 0.938 5.408 4.470 0.000 0.000 0.294 12 S C -0.531 174.193 174.600 0.207 0.000 1.144 12 S CA 0.269 58.622 58.200 0.255 0.000 1.088 12 S CB 1.241 64.624 63.200 0.305 0.000 1.009 12 S HN 0.968 nan 8.310 nan 0.000 0.484 13 A N 3.525 126.507 122.820 0.270 0.000 2.602 13 A HA 0.828 5.148 4.320 0.000 0.000 0.290 13 A C -0.818 176.953 177.584 0.312 0.000 1.114 13 A CA -0.760 51.404 52.037 0.210 0.000 0.683 13 A CB 1.386 20.444 19.000 0.098 0.000 1.281 13 A HN 0.740 nan 8.150 nan 0.000 0.416 14 S N -0.712 115.112 115.700 0.207 0.000 2.600 14 S HA 0.614 5.085 4.470 0.000 0.000 0.300 14 S C -0.190 174.531 174.600 0.201 0.000 1.087 14 S CA -0.589 57.751 58.200 0.233 0.000 0.965 14 S CB 1.674 64.937 63.200 0.106 0.000 1.089 14 S HN 0.840 nan 8.310 nan 0.000 0.496 15 V N 1.974 122.034 119.914 0.244 0.000 2.788 15 V HA 0.336 4.456 4.120 0.000 0.000 0.307 15 V C 1.541 177.660 176.094 0.043 0.000 1.069 15 V CA 1.825 64.209 62.300 0.140 0.000 1.173 15 V CB 0.195 32.112 31.823 0.157 0.000 0.925 15 V HN 1.334 nan 8.190 nan 0.000 0.492 16 G N 3.210 112.003 108.800 -0.012 0.000 2.225 16 G HA2 -0.196 3.765 3.960 0.000 0.000 0.254 16 G HA3 -0.196 3.765 3.960 0.000 0.000 0.254 16 G C 0.043 174.914 174.900 -0.049 0.000 0.988 16 G CA 0.177 45.258 45.100 -0.031 0.000 0.625 16 G HN 0.670 nan 8.290 nan 0.000 0.527 17 D N -0.004 120.366 120.400 -0.050 0.000 2.354 17 D HA 0.449 5.089 4.640 0.000 0.000 0.247 17 D C 0.682 176.919 176.300 -0.103 0.000 1.138 17 D CA -0.243 53.721 54.000 -0.059 0.000 0.958 17 D CB 0.808 41.589 40.800 -0.032 0.000 1.144 17 D HN 0.372 nan 8.370 nan 0.000 0.458 18 R N 1.470 121.912 120.500 -0.097 0.000 2.294 18 R HA 0.496 4.837 4.340 0.000 0.000 0.319 18 R C -0.512 175.713 176.300 -0.126 0.000 0.984 18 R CA -0.467 55.558 56.100 -0.125 0.000 0.861 18 R CB 0.345 30.583 30.300 -0.102 0.000 1.104 18 R HN 0.539 nan 8.270 nan 0.000 0.451 19 I N -0.342 120.126 120.570 -0.170 0.000 2.892 19 I HA 0.601 4.771 4.170 0.000 0.000 0.306 19 I C -1.137 174.864 176.117 -0.193 0.000 1.078 19 I CA -0.753 60.448 61.300 -0.164 0.000 1.032 19 I CB 2.830 40.719 38.000 -0.185 0.000 1.229 19 I HN 0.371 nan 8.210 nan 0.000 0.435 20 T N 5.302 119.759 114.554 -0.163 0.000 2.921 20 T HA 0.612 4.962 4.350 0.000 0.000 0.297 20 T C -0.538 174.070 174.700 -0.154 0.000 1.013 20 T CA -0.303 61.692 62.100 -0.176 0.000 0.990 20 T CB 1.520 70.315 68.868 -0.121 0.000 1.023 20 T HN 0.432 nan 8.240 nan 0.000 0.447 21 I N 2.453 122.893 120.570 -0.217 0.000 2.474 21 I HA 0.468 4.638 4.170 0.000 0.000 0.294 21 I C 0.189 176.298 176.117 -0.012 0.000 1.005 21 I CA -0.682 60.546 61.300 -0.120 0.000 1.113 21 I CB 2.173 40.071 38.000 -0.170 0.000 1.289 21 I HN 0.495 nan 8.210 nan 0.000 0.436 22 T N 3.921 118.562 114.554 0.146 0.000 2.918 22 T HA 0.407 4.757 4.350 0.000 0.000 0.286 22 T C -1.032 173.898 174.700 0.383 0.000 1.026 22 T CA -0.470 61.783 62.100 0.255 0.000 1.031 22 T CB 1.822 70.778 68.868 0.147 0.000 1.046 22 T HN 0.654 nan 8.240 nan 0.000 0.479 23 c N 3.032 121.891 118.600 0.431 0.000 2.535 23 c HA 0.717 5.287 4.570 0.000 0.000 0.319 23 c C -0.999 173.259 174.090 0.280 0.000 1.171 23 c CA -0.667 55.842 56.329 0.301 0.000 1.394 23 c CB 0.336 42.926 42.510 0.133 0.000 1.990 23 c HN 0.931 nan 8.230 nan 0.000 0.466 24 R N 3.740 124.354 120.500 0.189 0.000 2.561 24 R HA 0.711 5.051 4.340 0.000 0.000 0.297 24 R C -0.544 175.840 176.300 0.140 0.000 0.969 24 R CA -0.288 55.917 56.100 0.175 0.000 0.879 24 R CB 2.009 32.381 30.300 0.119 0.000 1.178 24 R HN 0.847 nan 8.270 nan 0.000 0.445 25 A N 1.041 123.960 122.820 0.166 0.000 2.303 25 A HA 0.285 4.605 4.320 0.000 0.000 0.317 25 A C 1.088 178.730 177.584 0.096 0.000 1.149 25 A CA -0.555 51.557 52.037 0.125 0.000 0.822 25 A CB 1.013 20.112 19.000 0.165 0.000 1.131 25 A HN 0.869 nan 8.150 nan 0.000 0.493 26 S N 0.581 116.321 115.700 0.066 0.000 2.442 26 S HA -0.032 4.438 4.470 0.000 0.000 0.236 26 S C 0.600 175.225 174.600 0.042 0.000 1.007 26 S CA 1.215 59.440 58.200 0.041 0.000 0.965 26 S CB -0.549 62.659 63.200 0.014 0.000 0.773 26 S HN 0.992 nan 8.310 nan 0.000 0.504 27 Q N -1.188 118.656 119.800 0.074 0.000 2.687 27 Q HA 0.573 4.913 4.340 0.000 0.000 0.295 27 Q C -0.358 175.748 176.000 0.176 0.000 0.920 27 Q CA -0.995 54.867 55.803 0.097 0.000 0.766 27 Q CB 0.510 29.283 28.738 0.058 0.000 1.467 27 Q HN 0.116 nan 8.270 nan 0.000 0.415 28 G N 0.138 109.040 108.800 0.169 0.000 2.265 28 G HA2 0.314 4.274 3.960 0.000 0.000 0.240 28 G HA3 0.314 4.274 3.960 0.000 0.000 0.240 28 G C 0.518 175.508 174.900 0.150 0.000 1.270 28 G CA 0.219 45.403 45.100 0.140 0.000 0.901 28 G HN 0.960 nan 8.290 nan 0.000 0.507 29 V N 0.510 120.445 119.914 0.035 0.000 3.070 29 V HA 0.336 4.456 4.120 0.000 0.000 0.345 29 V C 1.211 177.061 176.094 -0.405 0.000 1.403 29 V CA 0.709 62.889 62.300 -0.200 0.000 1.155 29 V CB -1.352 30.476 31.823 0.009 0.000 1.140 29 V HN 1.546 nan 8.190 nan 0.000 0.505 30 T N -0.342 114.017 114.554 -0.326 0.000 13.920 30 T HA -0.402 3.949 4.350 0.000 0.000 0.417 30 T C 1.164 175.877 174.700 0.022 0.000 1.442 30 T CA 2.593 64.573 62.100 -0.201 0.000 2.330 30 T CB -2.276 66.395 68.868 -0.328 0.000 2.759 30 T HN 1.962 nan 8.240 nan 0.000 0.364 31 S N 1.086 116.784 115.700 -0.003 0.000 2.593 31 S HA 0.656 5.126 4.470 0.000 0.000 0.236 31 S C 0.960 175.555 174.600 -0.008 0.000 0.991 31 S CA 0.348 58.605 58.200 0.095 0.000 0.963 31 S CB 0.283 63.519 63.200 0.060 0.000 0.865 31 S HN 1.540 nan 8.310 nan 0.000 0.488 32 A N 2.583 125.346 122.820 -0.094 0.000 3.048 32 A HA 0.556 4.876 4.320 0.000 0.000 0.264 32 A C -0.092 177.323 177.584 -0.281 0.000 1.796 32 A CA -0.221 51.727 52.037 -0.149 0.000 1.445 32 A CB -0.529 18.400 19.000 -0.119 0.000 1.074 32 A HN 0.595 nan 8.150 nan 0.000 0.621 33 L N 1.095 122.120 121.223 -0.330 0.000 2.436 33 L HA 0.813 5.153 4.340 0.000 0.000 0.268 33 L C -0.486 176.151 176.870 -0.388 0.000 0.974 33 L CA -0.101 54.415 54.840 -0.541 0.000 0.826 33 L CB 1.777 43.187 42.059 -1.083 0.000 1.291 33 L HN 0.442 nan 8.230 nan 0.000 0.406 34 A N 3.982 126.545 122.820 -0.428 0.000 2.413 34 A HA 0.815 5.135 4.320 0.000 0.000 0.307 34 A C -2.126 175.154 177.584 -0.506 0.000 1.087 34 A CA -0.494 51.331 52.037 -0.354 0.000 0.750 34 A CB 1.154 19.976 19.000 -0.297 0.000 1.296 34 A HN 0.719 nan 8.150 nan 0.000 0.423 35 W N 0.223 121.328 121.300 -0.324 0.000 2.702 35 W HA 0.675 5.335 4.660 0.000 0.000 0.331 35 W C -1.198 175.116 176.519 -0.342 0.000 1.049 35 W CA 0.048 57.303 57.345 -0.150 0.000 1.230 35 W CB 1.594 31.050 29.460 -0.005 0.000 1.408 35 W HN 0.622 nan 8.180 nan 0.000 0.492 36 Y N 1.090 121.651 120.300 0.435 0.000 2.536 36 Y HA 0.599 5.149 4.550 0.000 0.000 0.347 36 Y C -0.059 175.978 175.900 0.230 0.000 1.000 36 Y CA -1.712 56.555 58.100 0.278 0.000 1.051 36 Y CB 1.951 40.557 38.460 0.243 0.000 1.259 36 Y HN 0.266 nan 8.280 nan 0.000 0.468 37 R N 1.958 122.565 120.500 0.180 0.000 2.562 37 R HA 0.473 4.813 4.340 0.000 0.000 0.298 37 R C -1.492 174.768 176.300 -0.066 0.000 0.961 37 R CA -0.661 55.325 56.100 -0.190 0.000 0.881 37 R CB 1.564 31.711 30.300 -0.255 0.000 1.159 37 R HN 0.890 nan 8.270 nan 0.000 0.450 38 Q N 3.947 123.682 119.800 -0.109 0.000 2.292 38 Q HA 0.318 4.658 4.340 0.000 0.000 0.270 38 Q C -1.372 174.617 176.000 -0.018 0.000 1.024 38 Q CA -0.789 55.017 55.803 0.005 0.000 0.768 38 Q CB 1.739 30.552 28.738 0.125 0.000 1.250 38 Q HN 0.527 nan 8.270 nan 0.000 0.447 39 K N 3.779 124.181 120.400 0.003 0.000 2.098 39 K HA 0.497 4.817 4.320 0.000 0.000 0.258 39 K C -2.531 174.091 176.600 0.038 0.000 0.973 39 K CA -1.987 54.316 56.287 0.026 0.000 0.898 39 K CB 1.019 33.539 32.500 0.034 0.000 1.057 39 K HN 0.410 nan 8.250 nan 0.000 0.447 40 P HA -0.086 nan 4.420 nan 0.000 0.264 40 P C 0.525 177.844 177.300 0.032 0.000 1.183 40 P CA 1.013 64.141 63.100 0.046 0.000 0.763 40 P CB 0.397 32.129 31.700 0.053 0.000 0.807 41 G N 1.683 110.498 108.800 0.024 0.000 2.189 41 G HA2 -0.229 3.731 3.960 0.000 0.000 0.267 41 G HA3 -0.229 3.731 3.960 0.000 0.000 0.267 41 G C 0.230 175.135 174.900 0.008 0.000 0.975 41 G CA 0.490 45.598 45.100 0.014 0.000 0.644 41 G HN 0.805 nan 8.290 nan 0.000 0.537 42 S N -0.287 115.419 115.700 0.009 0.000 2.671 42 S HA 0.884 5.354 4.470 0.000 0.000 0.299 42 S C -2.525 172.071 174.600 -0.008 0.000 1.116 42 S CA -1.098 57.104 58.200 0.003 0.000 0.912 42 S CB 3.311 66.518 63.200 0.012 0.000 1.130 42 S HN 0.297 nan 8.310 nan 0.000 0.501 43 P HA 0.502 nan 4.420 nan 0.000 0.278 43 P C -2.889 174.399 177.300 -0.020 0.000 1.266 43 P CA -1.643 61.436 63.100 -0.034 0.000 0.807 43 P CB -0.850 30.831 31.700 -0.032 0.000 1.094 44 P HA 0.196 nan 4.420 nan 0.000 0.272 44 P C -0.611 176.746 177.300 0.094 0.000 1.223 44 P CA 0.186 63.291 63.100 0.009 0.000 0.784 44 P CB 0.358 31.974 31.700 -0.141 0.000 0.923 45 Q N 1.857 121.762 119.800 0.174 0.000 2.323 45 Q HA 0.444 4.784 4.340 0.000 0.000 0.271 45 Q C -1.385 174.750 176.000 0.225 0.000 1.048 45 Q CA -1.054 54.844 55.803 0.158 0.000 0.792 45 Q CB 1.183 29.953 28.738 0.053 0.000 1.280 45 Q HN 0.248 nan 8.270 nan 0.000 0.441 46 L N 4.863 126.206 121.223 0.199 0.000 2.455 46 L HA 0.133 4.473 4.340 0.000 0.000 0.272 46 L C -0.609 176.226 176.870 -0.059 0.000 1.174 46 L CA 0.790 55.640 54.840 0.015 0.000 0.869 46 L CB 0.446 42.525 42.059 0.033 0.000 1.130 46 L HN 0.967 nan 8.230 nan 0.000 0.474 47 L N 4.936 126.090 121.223 -0.114 0.000 2.541 47 L HA 0.322 4.662 4.340 0.000 0.000 0.187 47 L C -0.113 176.740 176.870 -0.028 0.000 1.098 47 L CA -0.080 54.677 54.840 -0.138 0.000 0.846 47 L CB 0.107 42.050 42.059 -0.192 0.000 1.151 47 L HN 0.425 nan 8.230 nan 0.000 0.492 48 I N -0.009 120.576 120.570 0.026 0.000 2.545 48 I HA 0.285 4.455 4.170 0.000 0.000 0.292 48 I C -0.977 175.170 176.117 0.050 0.000 1.040 48 I CA -0.699 60.633 61.300 0.054 0.000 1.068 48 I CB 1.570 39.666 38.000 0.159 0.000 1.251 48 I HN 0.044 nan 8.210 nan 0.000 0.424 49 Y N 1.542 121.830 120.300 -0.019 0.000 2.562 49 Y HA 0.597 5.148 4.550 0.000 0.000 0.343 49 Y C 0.253 176.141 175.900 -0.021 0.000 1.025 49 Y CA -1.458 56.608 58.100 -0.057 0.000 1.082 49 Y CB 0.881 39.307 38.460 -0.057 0.000 1.264 49 Y HN 0.683 nan 8.280 nan 0.000 0.478 50 D N 1.641 122.090 120.400 0.082 0.000 2.689 50 D HA -0.247 4.393 4.640 0.000 0.000 0.237 50 D C 0.992 177.280 176.300 -0.019 0.000 1.148 50 D CA 1.818 55.831 54.000 0.022 0.000 0.656 50 D CB -1.095 39.754 40.800 0.082 0.000 1.050 50 D HN 1.664 nan 8.370 nan 0.000 0.426 51 A N -1.060 121.766 122.820 0.010 0.000 2.617 51 A HA -0.371 3.949 4.320 0.000 0.000 0.236 51 A C 1.797 179.472 177.584 0.151 0.000 0.514 51 A CA 3.094 55.223 52.037 0.154 0.000 1.126 51 A CB -2.087 17.086 19.000 0.289 0.000 1.393 51 A HN 1.555 nan 8.150 nan 0.000 0.693 52 S N -2.168 113.535 115.700 0.006 0.000 2.817 52 S HA 0.514 4.984 4.470 0.000 0.000 0.262 52 S C 0.290 174.797 174.600 -0.155 0.000 1.051 52 S CA 0.918 59.099 58.200 -0.032 0.000 1.185 52 S CB 0.116 63.309 63.200 -0.012 0.000 1.152 52 S HN 1.028 nan 8.310 nan 0.000 0.653 53 S N 2.696 118.176 115.700 -0.367 0.000 2.528 53 S HA 0.497 4.967 4.470 0.000 0.000 0.277 53 S C -0.467 173.832 174.600 -0.501 0.000 1.297 53 S CA -0.462 57.379 58.200 -0.599 0.000 1.052 53 S CB 0.918 63.357 63.200 -1.269 0.000 0.917 53 S HN 0.489 nan 8.310 nan 0.000 0.492 54 L N 3.829 124.924 121.223 -0.213 0.000 2.315 54 L HA 0.364 4.704 4.340 0.000 0.000 0.283 54 L C 0.198 177.126 176.870 0.097 0.000 1.089 54 L CA -0.291 54.527 54.840 -0.036 0.000 0.833 54 L CB 0.405 42.473 42.059 0.015 0.000 1.170 54 L HN 0.593 nan 8.230 nan 0.000 0.442 55 E N 3.189 123.491 120.200 0.170 0.000 2.414 55 E HA 0.051 4.402 4.350 0.000 0.000 0.263 55 E C -0.171 176.511 176.600 0.136 0.000 1.000 55 E CA 0.424 56.972 56.400 0.247 0.000 0.914 55 E CB 0.694 30.492 29.700 0.163 0.000 0.948 55 E HN 0.650 nan 8.360 nan 0.000 0.444 56 S N 3.000 118.774 115.700 0.123 0.000 2.552 56 S HA 0.348 4.818 4.470 0.000 0.000 0.289 56 S C 1.125 175.759 174.600 0.057 0.000 1.304 56 S CA 0.976 59.223 58.200 0.078 0.000 1.063 56 S CB -0.230 63.005 63.200 0.059 0.000 0.848 56 S HN 1.005 nan 8.310 nan 0.000 0.499 57 G N 2.789 111.620 108.800 0.053 0.000 2.217 57 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 57 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 57 G C 0.091 175.022 174.900 0.051 0.000 0.990 57 G CA 0.079 45.207 45.100 0.046 0.000 0.627 57 G HN 0.988 nan 8.290 nan 0.000 0.522 58 V N 2.711 122.657 119.914 0.053 0.000 2.498 58 V HA 0.437 4.557 4.120 0.000 0.000 0.279 58 V C -1.284 174.889 176.094 0.132 0.000 1.048 58 V CA -1.294 61.038 62.300 0.054 0.000 0.967 58 V CB 1.206 33.027 31.823 -0.002 0.000 0.988 58 V HN 0.154 nan 8.190 nan 0.000 0.473 59 P HA 0.019 nan 4.420 nan 0.000 0.265 59 P C 0.880 178.313 177.300 0.222 0.000 1.187 59 P CA 0.157 63.389 63.100 0.219 0.000 0.766 59 P CB 0.463 32.325 31.700 0.270 0.000 0.820 60 S N 3.197 118.960 115.700 0.105 0.000 2.537 60 S HA -0.192 4.278 4.470 0.000 0.000 0.240 60 S C 1.473 176.079 174.600 0.009 0.000 0.981 60 S CA 0.549 58.785 58.200 0.061 0.000 0.948 60 S CB -0.714 62.501 63.200 0.025 0.000 0.759 60 S HN 0.567 nan 8.310 nan 0.000 0.531 61 R N -0.106 120.364 120.500 -0.051 0.000 2.235 61 R HA 0.129 4.469 4.340 0.000 0.000 0.213 61 R C -0.335 175.751 176.300 -0.356 0.000 1.059 61 R CA 0.351 56.310 56.100 -0.235 0.000 0.997 61 R CB -0.551 29.537 30.300 -0.353 0.000 0.884 61 R HN 0.422 nan 8.270 nan 0.000 0.462 62 F N 2.001 121.917 119.950 -0.056 0.000 2.396 62 F HA 0.306 4.834 4.527 0.000 0.000 0.343 62 F C 0.498 176.245 175.800 -0.089 0.000 1.104 62 F CA -0.291 57.661 58.000 -0.081 0.000 1.161 62 F CB 1.624 40.598 39.000 -0.043 0.000 1.146 62 F HN 0.087 nan 8.300 nan 0.000 0.522 63 S N 1.225 116.939 115.700 0.024 0.000 2.556 63 S HA 0.919 5.389 4.470 0.000 0.000 0.271 63 S C -0.799 173.755 174.600 -0.077 0.000 1.135 63 S CA -0.778 57.408 58.200 -0.024 0.000 0.858 63 S CB 1.750 64.918 63.200 -0.052 0.000 1.114 63 S HN 0.990 nan 8.310 nan 0.000 0.468 64 G N 0.341 109.117 108.800 -0.041 0.000 2.612 64 G HA2 0.786 4.747 3.960 0.000 0.000 0.298 64 G HA3 0.786 4.747 3.960 0.000 0.000 0.298 64 G C -0.837 174.094 174.900 0.053 0.000 1.336 64 G CA -0.392 44.700 45.100 -0.014 0.000 0.953 64 G HN 1.693 nan 8.290 nan 0.000 0.482 65 S N -0.951 114.816 115.700 0.113 0.000 2.643 65 S HA 0.960 5.430 4.470 0.000 0.000 0.270 65 S C -0.025 174.651 174.600 0.126 0.000 1.166 65 S CA 0.072 58.326 58.200 0.089 0.000 0.815 65 S CB 1.587 64.795 63.200 0.013 0.000 1.139 65 S HN 2.711 nan 8.310 nan 0.000 0.472 66 G N -0.063 108.734 108.800 -0.005 0.000 2.479 66 G HA2 0.463 4.423 3.960 0.000 0.000 0.686 66 G HA3 0.463 4.423 3.960 0.000 0.000 0.686 66 G C -0.580 174.101 174.900 -0.365 0.000 1.295 66 G CA 0.143 45.102 45.100 -0.236 0.000 0.922 66 G HN 2.501 nan 8.290 nan 0.000 0.582 67 S N -1.413 113.832 115.700 -0.758 0.000 2.597 67 S HA 0.910 5.380 4.470 0.000 0.000 0.274 67 S C 0.965 175.246 174.600 -0.532 0.000 1.132 67 S CA 0.727 58.626 58.200 -0.501 0.000 0.835 67 S CB 1.230 64.335 63.200 -0.157 0.000 1.092 67 S HN 3.184 nan 8.310 nan 0.000 0.457 68 G N 1.688 110.384 108.800 -0.173 0.000 3.487 68 G HA2 -0.285 3.675 3.960 0.000 0.000 0.295 68 G HA3 -0.285 3.675 3.960 0.000 0.000 0.295 68 G C 0.812 175.743 174.900 0.052 0.000 1.454 68 G CA 1.204 46.263 45.100 -0.069 0.000 1.039 68 G HN 2.319 nan 8.290 nan 0.000 0.624 69 T N -1.573 112.949 114.554 -0.053 0.000 3.043 69 T HA 0.571 4.921 4.350 0.000 0.000 0.272 69 T C 0.308 175.039 174.700 0.051 0.000 0.990 69 T CA 1.196 63.353 62.100 0.095 0.000 0.897 69 T CB 1.100 70.004 68.868 0.060 0.000 1.111 69 T HN 0.747 nan 8.240 nan 0.000 0.529 70 E N 0.248 120.280 120.200 -0.279 0.000 2.241 70 E HA 0.591 4.941 4.350 0.000 0.000 0.263 70 E C -1.807 174.496 176.600 -0.495 0.000 0.882 70 E CA -0.898 55.391 56.400 -0.184 0.000 0.769 70 E CB 1.243 30.872 29.700 -0.118 0.000 1.185 70 E HN 0.255 nan 8.360 nan 0.000 0.415 71 F N 1.061 121.088 119.950 0.128 0.000 2.599 71 F HA 0.518 5.045 4.527 0.000 0.000 0.311 71 F C 0.092 176.077 175.800 0.308 0.000 1.076 71 F CA -0.652 57.477 58.000 0.215 0.000 0.937 71 F CB 2.364 41.520 39.000 0.260 0.000 1.282 71 F HN 0.298 nan 8.300 nan 0.000 0.460 72 T N 0.113 114.911 114.554 0.406 0.000 2.903 72 T HA 0.771 5.122 4.350 0.000 0.000 0.299 72 T C -1.727 172.871 174.700 -0.171 0.000 1.093 72 T CA -0.764 61.420 62.100 0.140 0.000 1.002 72 T CB 1.943 70.820 68.868 0.014 0.000 1.127 72 T HN 0.645 nan 8.240 nan 0.000 0.488 73 L N 1.417 122.257 121.223 -0.638 0.000 2.365 73 L HA 0.844 5.184 4.340 0.000 0.000 0.273 73 L C -0.789 175.779 176.870 -0.502 0.000 1.000 73 L CA 0.060 54.355 54.840 -0.909 0.000 0.819 73 L CB 2.197 43.208 42.059 -1.747 0.000 1.284 73 L HN 0.998 nan 8.230 nan 0.000 0.418 74 T N 5.803 120.150 114.554 -0.345 0.000 2.893 74 T HA 0.625 4.976 4.350 0.000 0.000 0.293 74 T C -0.584 173.945 174.700 -0.285 0.000 1.027 74 T CA -0.203 61.733 62.100 -0.274 0.000 0.988 74 T CB 1.363 70.114 68.868 -0.196 0.000 1.043 74 T HN 0.461 nan 8.240 nan 0.000 0.461 75 I N 2.797 123.166 120.570 -0.336 0.000 2.420 75 I HA 0.182 4.352 4.170 0.000 0.000 0.282 75 I C 1.612 177.529 176.117 -0.334 0.000 1.019 75 I CA -0.591 60.433 61.300 -0.460 0.000 1.130 75 I CB 1.724 39.402 38.000 -0.536 0.000 1.262 75 I HN 0.818 nan 8.210 nan 0.000 0.454 76 S N 3.292 118.819 115.700 -0.289 0.000 2.359 76 S HA -0.110 4.360 4.470 0.000 0.000 0.223 76 S C 0.877 175.367 174.600 -0.183 0.000 1.039 76 S CA 1.150 59.231 58.200 -0.199 0.000 1.042 76 S CB -0.335 62.769 63.200 -0.160 0.000 0.915 76 S HN 0.608 nan 8.310 nan 0.000 0.439 77 T N 2.678 117.108 114.554 -0.208 0.000 2.864 77 T HA 0.556 4.907 4.350 0.000 0.000 0.299 77 T C -0.818 173.760 174.700 -0.203 0.000 1.011 77 T CA -0.642 61.359 62.100 -0.164 0.000 0.975 77 T CB 1.531 70.329 68.868 -0.118 0.000 0.962 77 T HN 0.255 nan 8.240 nan 0.000 0.448 78 L N 4.184 125.289 121.223 -0.196 0.000 2.453 78 L HA 0.349 4.689 4.340 0.000 0.000 0.272 78 L C 0.328 177.103 176.870 -0.159 0.000 1.182 78 L CA 0.581 55.279 54.840 -0.236 0.000 0.858 78 L CB 0.131 42.024 42.059 -0.276 0.000 1.120 78 L HN 0.444 nan 8.230 nan 0.000 0.474 79 R N 4.900 125.311 120.500 -0.149 0.000 2.787 79 R HA 0.381 4.721 4.340 0.000 0.000 0.271 79 R C -1.871 174.446 176.300 0.029 0.000 0.993 79 R CA -1.969 54.113 56.100 -0.031 0.000 0.993 79 R CB 0.795 31.097 30.300 0.003 0.000 1.155 79 R HN 0.358 nan 8.270 nan 0.000 0.486 80 P HA -0.214 nan 4.420 nan 0.000 0.216 80 P C 0.878 178.362 177.300 0.307 0.000 1.153 80 P CA 1.410 64.700 63.100 0.317 0.000 0.858 80 P CB 0.237 32.052 31.700 0.192 0.000 0.789 81 E N -0.793 119.515 120.200 0.180 0.000 2.478 81 E HA -0.156 4.194 4.350 0.000 0.000 0.198 81 E C 0.552 177.258 176.600 0.177 0.000 1.046 81 E CA 0.984 57.485 56.400 0.168 0.000 0.870 81 E CB -0.832 28.949 29.700 0.134 0.000 0.818 81 E HN 0.298 nan 8.360 nan 0.000 0.527 82 D N 0.462 120.934 120.400 0.120 0.000 2.355 82 D HA 0.029 4.669 4.640 0.000 0.000 0.218 82 D C -0.282 176.067 176.300 0.080 0.000 1.004 82 D CA 0.149 54.225 54.000 0.126 0.000 0.880 82 D CB -0.283 40.510 40.800 -0.011 0.000 0.911 82 D HN 0.160 nan 8.370 nan 0.000 0.528 83 F N 1.232 121.292 119.950 0.184 0.000 2.468 83 F HA 0.381 4.908 4.527 0.000 0.000 0.356 83 F C 0.957 176.846 175.800 0.148 0.000 1.167 83 F CA -0.258 57.845 58.000 0.171 0.000 1.135 83 F CB 0.384 39.451 39.000 0.112 0.000 1.197 83 F HN -0.148 nan 8.300 nan 0.000 0.569 84 A N 1.788 124.783 122.820 0.293 0.000 2.809 84 A HA 0.753 5.073 4.320 0.000 0.000 0.310 84 A C -0.840 176.791 177.584 0.078 0.000 1.138 84 A CA -0.818 51.290 52.037 0.119 0.000 0.610 84 A CB 0.672 19.644 19.000 -0.045 0.000 1.432 84 A HN 0.239 nan 8.150 nan 0.000 0.597 85 T N 0.637 115.143 114.554 -0.080 0.000 2.824 85 T HA 0.664 5.015 4.350 0.000 0.000 0.280 85 T C -1.503 173.016 174.700 -0.301 0.000 0.995 85 T CA 0.231 62.279 62.100 -0.087 0.000 1.009 85 T CB 0.555 69.378 68.868 -0.075 0.000 0.955 85 T HN 0.352 nan 8.240 nan 0.000 0.452 86 Y N 1.070 121.329 120.300 -0.069 0.000 2.429 86 Y HA 0.619 5.169 4.550 0.000 0.000 0.342 86 Y C -0.658 175.237 175.900 -0.009 0.000 1.004 86 Y CA -1.106 57.054 58.100 0.101 0.000 1.075 86 Y CB 1.452 40.022 38.460 0.183 0.000 1.214 86 Y HN 0.591 nan 8.280 nan 0.000 0.455 87 Y N 0.827 121.428 120.300 0.502 0.000 2.477 87 Y HA 0.565 5.115 4.550 0.000 0.000 0.347 87 Y C -0.234 175.884 175.900 0.363 0.000 0.981 87 Y CA -1.351 56.996 58.100 0.410 0.000 1.033 87 Y CB 1.608 40.267 38.460 0.330 0.000 1.245 87 Y HN 0.761 nan 8.280 nan 0.000 0.455 88 c N 1.071 119.771 118.600 0.167 0.000 2.358 88 c HA 0.847 5.417 4.570 0.000 0.000 0.354 88 c C -0.598 173.411 174.090 -0.135 0.000 1.183 88 c CA -0.740 55.330 56.329 -0.431 0.000 2.150 88 c CB 1.253 43.115 42.510 -1.080 0.000 2.361 88 c HN 0.905 nan 8.230 nan 0.000 0.535 89 Q N 1.160 120.771 119.800 -0.314 0.000 2.315 89 Q HA 0.527 4.867 4.340 0.000 0.000 0.273 89 Q C -1.518 174.209 176.000 -0.455 0.000 1.053 89 Q CA -0.147 55.376 55.803 -0.466 0.000 0.817 89 Q CB 2.097 30.476 28.738 -0.598 0.000 1.326 89 Q HN 0.924 nan 8.270 nan 0.000 0.423 90 Q N 2.438 121.989 119.800 -0.415 0.000 2.282 90 Q HA 0.525 4.865 4.340 0.000 0.000 0.260 90 Q C -1.192 174.574 176.000 -0.390 0.000 0.964 90 Q CA -0.470 55.125 55.803 -0.347 0.000 0.880 90 Q CB 1.560 30.175 28.738 -0.205 0.000 1.286 90 Q HN 0.645 nan 8.270 nan 0.000 0.445 91 L N 1.689 122.647 121.223 -0.441 0.000 3.288 91 L HA 0.298 4.638 4.340 0.000 0.000 0.293 91 L C 0.432 177.034 176.870 -0.447 0.000 1.294 91 L CA 0.007 54.386 54.840 -0.769 0.000 1.006 91 L CB -0.081 41.491 42.059 -0.811 0.000 1.407 91 L HN 0.924 nan 8.230 nan 0.000 0.592 92 H N -0.154 118.688 119.070 -0.381 0.000 2.486 92 H HA 0.297 4.853 4.556 0.000 0.000 0.287 92 H C -0.102 174.878 175.328 -0.580 0.000 1.010 92 H CA 0.703 56.472 56.048 -0.465 0.000 1.324 92 H CB 0.387 29.851 29.762 -0.497 0.000 1.446 92 H HN 0.116 nan 8.280 nan 0.000 0.537 93 F N -0.598 119.252 119.950 -0.167 0.000 2.561 93 F HA 0.334 4.861 4.527 0.000 0.000 0.321 93 F C -0.935 174.829 175.800 -0.060 0.000 1.065 93 F CA -1.187 56.720 58.000 -0.155 0.000 0.934 93 F CB 1.269 40.255 39.000 -0.023 0.000 1.215 93 F HN -0.137 nan 8.300 nan 0.000 0.471 94 Y N 2.608 123.062 120.300 0.257 0.000 2.323 94 Y HA 0.404 4.954 4.550 0.000 0.000 0.331 94 Y C -1.763 174.195 175.900 0.096 0.000 1.092 94 Y CA -2.571 55.599 58.100 0.117 0.000 1.150 94 Y CB 0.334 38.805 38.460 0.019 0.000 1.200 94 Y HN 0.279 nan 8.280 nan 0.000 0.472 95 P HA 0.203 nan 4.420 nan 0.000 0.281 95 P C -0.875 176.569 177.300 0.240 0.000 1.249 95 P CA -0.418 62.808 63.100 0.210 0.000 0.810 95 P CB 1.003 32.769 31.700 0.109 0.000 1.008 96 H N 0.082 119.223 119.070 0.119 0.000 2.771 96 H HA 0.294 4.850 4.556 0.000 0.000 0.364 96 H C 0.538 175.838 175.328 -0.048 0.000 1.133 96 H CA -0.136 55.897 56.048 -0.025 0.000 1.423 96 H CB 0.635 30.351 29.762 -0.077 0.000 1.425 96 H HN 0.504 nan 8.280 nan 0.000 0.606 97 T N -0.034 114.503 114.554 -0.028 0.000 2.896 97 T HA 0.518 4.868 4.350 0.000 0.000 0.297 97 T C -0.877 173.695 174.700 -0.212 0.000 1.108 97 T CA -0.950 61.142 62.100 -0.013 0.000 1.004 97 T CB 1.396 70.294 68.868 0.050 0.000 1.159 97 T HN 0.245 nan 8.240 nan 0.000 0.499 98 F N 0.070 120.029 119.950 0.015 0.000 2.523 98 F HA 0.737 5.264 4.527 0.000 0.000 0.329 98 F C 1.194 177.031 175.800 0.061 0.000 1.061 98 F CA -0.560 57.450 58.000 0.017 0.000 0.967 98 F CB 1.632 40.616 39.000 -0.028 0.000 1.218 98 F HN 1.011 nan 8.300 nan 0.000 0.480 99 G N -0.205 108.771 108.800 0.293 0.000 2.580 99 G HA2 0.395 4.356 3.960 0.000 0.000 0.278 99 G HA3 0.395 4.356 3.960 0.000 0.000 0.278 99 G C 0.902 175.992 174.900 0.318 0.000 1.212 99 G CA -0.307 44.927 45.100 0.224 0.000 0.939 99 G HN 0.928 nan 8.290 nan 0.000 0.513 100 G N -1.456 107.478 108.800 0.222 0.000 2.776 100 G HA2 0.472 4.432 3.960 0.000 0.000 0.209 100 G HA3 0.472 4.432 3.960 0.000 0.000 0.209 100 G C 0.985 175.998 174.900 0.188 0.000 1.145 100 G CA 0.965 46.194 45.100 0.216 0.000 0.791 100 G HN 1.940 nan 8.290 nan 0.000 0.530 101 G N -1.789 107.056 108.800 0.075 0.000 2.692 101 G HA2 0.132 4.093 3.960 0.000 0.000 0.686 101 G HA3 0.132 4.093 3.960 0.000 0.000 0.686 101 G C -0.585 174.233 174.900 -0.137 0.000 1.243 101 G CA -0.347 44.513 45.100 -0.401 0.000 0.782 101 G HN 0.637 nan 8.290 nan 0.000 0.625 102 T N 1.592 116.076 114.554 -0.116 0.000 2.890 102 T HA 0.609 4.959 4.350 0.000 0.000 0.295 102 T C 0.398 175.152 174.700 0.090 0.000 0.993 102 T CA -0.632 61.495 62.100 0.044 0.000 0.979 102 T CB 0.871 69.814 68.868 0.126 0.000 0.967 102 T HN 0.876 nan 8.240 nan 0.000 0.441 103 R N 1.582 122.133 120.500 0.084 0.000 2.349 103 R HA 0.755 5.096 4.340 0.000 0.000 0.299 103 R C -1.102 175.313 176.300 0.191 0.000 1.027 103 R CA -0.779 55.404 56.100 0.138 0.000 0.958 103 R CB 0.764 31.130 30.300 0.109 0.000 1.047 103 R HN 0.270 nan 8.270 nan 0.000 0.468 104 V N 3.812 123.887 119.914 0.269 0.000 2.378 104 V HA 0.195 4.315 4.120 0.000 0.000 0.288 104 V C -0.617 175.743 176.094 0.444 0.000 1.016 104 V CA -0.699 61.773 62.300 0.287 0.000 0.840 104 V CB 1.049 33.008 31.823 0.226 0.000 0.994 104 V HN 0.996 nan 8.190 nan 0.000 0.431 105 D N 3.693 124.365 120.400 0.454 0.000 2.497 105 D HA 0.479 5.119 4.640 0.000 0.000 0.243 105 D C -0.333 176.199 176.300 0.387 0.000 1.039 105 D CA -0.827 53.447 54.000 0.455 0.000 1.052 105 D CB 1.847 42.896 40.800 0.416 0.000 1.344 105 D HN 0.197 nan 8.370 nan 0.000 0.553 106 V N 0.588 120.445 119.914 -0.095 0.000 2.521 106 V HA 0.150 4.270 4.120 0.000 0.000 0.286 106 V C 1.074 177.110 176.094 -0.097 0.000 1.034 106 V CA -0.313 61.798 62.300 -0.315 0.000 1.045 106 V CB -0.045 31.430 31.823 -0.579 0.000 0.974 106 V HN 0.508 nan 8.190 nan 0.000 0.480 107 R N 5.239 125.739 120.500 0.001 0.000 2.490 107 R HA 0.601 4.942 4.340 0.000 0.000 0.280 107 R C 0.111 176.263 176.300 -0.245 0.000 1.077 107 R CA -0.362 55.719 56.100 -0.033 0.000 1.065 107 R CB 0.610 30.967 30.300 0.096 0.000 1.003 107 R HN 0.964 nan 8.270 nan 0.000 0.470 108 R N -0.060 120.201 120.500 -0.399 0.000 2.747 108 R HA 0.278 4.618 4.340 0.000 0.000 0.272 108 R C -1.233 174.973 176.300 -0.157 0.000 1.032 108 R CA -0.854 55.049 56.100 -0.329 0.000 0.896 108 R CB 0.394 30.410 30.300 -0.472 0.000 1.253 108 R HN 0.634 nan 8.270 nan 0.000 0.461 109 T N -0.701 113.816 114.554 -0.062 0.000 2.932 109 T HA 0.218 4.568 4.350 0.000 0.000 0.312 109 T C 0.649 175.431 174.700 0.137 0.000 1.071 109 T CA -0.726 61.399 62.100 0.042 0.000 1.128 109 T CB 0.752 69.637 68.868 0.028 0.000 0.984 109 T HN 0.339 nan 8.240 nan 0.000 0.549 110 V N 2.240 122.270 119.914 0.193 0.000 2.599 110 V HA 0.428 4.548 4.120 0.000 0.000 0.300 110 V C 0.764 176.994 176.094 0.227 0.000 1.034 110 V CA 0.191 62.651 62.300 0.267 0.000 1.115 110 V CB -0.207 31.727 31.823 0.186 0.000 0.934 110 V HN 1.237 nan 8.190 nan 0.000 0.485 111 A N 4.956 127.955 122.820 0.299 0.000 2.357 111 A HA 0.811 5.131 4.320 0.000 0.000 0.295 111 A C 0.076 177.785 177.584 0.209 0.000 1.121 111 A CA -0.196 51.967 52.037 0.211 0.000 0.742 111 A CB 1.089 20.191 19.000 0.170 0.000 1.181 111 A HN 1.296 nan 8.150 nan 0.000 0.454 112 A N 4.446 127.347 122.820 0.135 0.000 2.445 112 A HA 0.625 4.945 4.320 0.000 0.000 0.242 112 A C -2.069 175.484 177.584 -0.051 0.000 1.075 112 A CA -0.889 51.173 52.037 0.042 0.000 0.777 112 A CB -0.338 18.688 19.000 0.044 0.000 1.013 112 A HN 0.615 nan 8.150 nan 0.000 0.493 113 P HA 0.223 nan 4.420 nan 0.000 0.277 113 P C -0.633 176.562 177.300 -0.175 0.000 1.240 113 P CA -0.283 62.737 63.100 -0.134 0.000 0.798 113 P CB 1.102 32.589 31.700 -0.355 0.000 0.979 114 S N 0.932 116.515 115.700 -0.195 0.000 2.452 114 S HA 0.286 4.756 4.470 0.000 0.000 0.284 114 S C 0.151 174.326 174.600 -0.709 0.000 1.171 114 S CA -0.561 57.380 58.200 -0.432 0.000 1.064 114 S CB 0.317 63.277 63.200 -0.401 0.000 0.967 114 S HN 0.189 nan 8.310 nan 0.000 0.484 115 V N 5.346 124.856 119.914 -0.672 0.000 2.383 115 V HA 0.510 4.630 4.120 0.000 0.000 0.275 115 V C -0.564 175.177 176.094 -0.589 0.000 1.036 115 V CA -0.381 61.604 62.300 -0.525 0.000 0.889 115 V CB 0.106 31.757 31.823 -0.287 0.000 0.985 115 V HN 0.765 nan 8.190 nan 0.000 0.459 116 F N 4.504 124.433 119.950 -0.035 0.000 2.563 116 F HA 0.693 5.220 4.527 -0.000 0.000 0.316 116 F C -0.130 175.579 175.800 -0.151 0.000 1.076 116 F CA -0.834 57.083 58.000 -0.139 0.000 0.921 116 F CB 2.269 41.170 39.000 -0.166 0.000 1.209 116 F HN 0.326 nan 8.300 nan 0.000 0.462 117 I N 1.947 122.470 120.570 -0.078 0.000 2.608 117 I HA 0.542 4.712 4.170 0.000 0.000 0.295 117 I C -1.797 174.167 176.117 -0.255 0.000 1.049 117 I CA -0.726 60.594 61.300 0.034 0.000 1.063 117 I CB 1.822 39.970 38.000 0.246 0.000 1.248 117 I HN 0.470 nan 8.210 nan 0.000 0.424 118 F N 7.801 127.862 119.950 0.185 0.000 2.496 118 F HA 0.504 5.032 4.527 0.001 0.000 0.341 118 F C -2.186 173.571 175.800 -0.072 0.000 1.134 118 F CA -1.951 56.060 58.000 0.017 0.000 0.968 118 F CB 1.395 40.411 39.000 0.027 0.000 1.205 118 F HN 0.232 nan 8.300 nan 0.000 0.436 119 P HA 0.165 nan 4.420 nan 0.000 0.274 119 P C -2.611 174.577 177.300 -0.185 0.000 1.246 119 P CA -1.385 61.466 63.100 -0.414 0.000 0.795 119 P CB 0.213 31.326 31.700 -0.979 0.000 1.006 120 P HA 0.009 nan 4.420 nan 0.000 0.271 120 P C 0.125 177.322 177.300 -0.172 0.000 1.218 120 P CA 0.165 63.109 63.100 -0.259 0.000 0.780 120 P CB 0.302 31.712 31.700 -0.484 0.000 0.901 121 S N 0.935 116.562 115.700 -0.123 0.000 2.592 121 S HA 0.105 4.576 4.470 0.000 0.000 0.271 121 S C 0.848 175.406 174.600 -0.070 0.000 1.326 121 S CA -0.395 57.757 58.200 -0.080 0.000 1.024 121 S CB 0.387 63.547 63.200 -0.068 0.000 0.921 121 S HN 0.322 nan 8.310 nan 0.000 0.527 122 D N 1.577 121.953 120.400 -0.041 0.000 2.182 122 D HA -0.078 4.562 4.640 0.000 0.000 0.201 122 D C 1.672 177.956 176.300 -0.027 0.000 0.986 122 D CA 1.414 55.401 54.000 -0.022 0.000 0.847 122 D CB -0.285 40.511 40.800 -0.008 0.000 0.942 122 D HN 0.733 nan 8.370 nan 0.000 0.467 123 E N 0.666 120.846 120.200 -0.034 0.000 2.038 123 E HA -0.193 4.157 4.350 0.000 0.000 0.195 123 E C 2.006 178.582 176.600 -0.039 0.000 1.000 123 E CA 0.934 57.314 56.400 -0.033 0.000 0.803 123 E CB -0.260 29.419 29.700 -0.035 0.000 0.750 123 E HN 0.347 nan 8.360 nan 0.000 0.448 124 Q N 0.220 119.986 119.800 -0.056 0.000 2.050 124 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 124 Q C 2.196 178.159 176.000 -0.062 0.000 0.980 124 Q CA 1.054 56.817 55.803 -0.066 0.000 0.840 124 Q CB -0.116 28.566 28.738 -0.092 0.000 0.898 124 Q HN 0.295 nan 8.270 nan 0.000 0.424 125 L N 0.775 121.958 121.223 -0.068 0.000 2.043 125 L HA -0.249 4.092 4.340 0.000 0.000 0.212 125 L C 2.715 179.577 176.870 -0.013 0.000 1.075 125 L CA 1.630 56.445 54.840 -0.042 0.000 0.752 125 L CB -0.529 41.520 42.059 -0.015 0.000 0.891 125 L HN 0.263 nan 8.230 nan 0.000 0.432 126 K N 0.142 120.534 120.400 -0.013 0.000 2.147 126 K HA -0.189 4.131 4.320 0.000 0.000 0.205 126 K C 2.261 178.856 176.600 -0.009 0.000 1.049 126 K CA 1.652 57.936 56.287 -0.006 0.000 0.936 126 K CB -0.003 32.493 32.500 -0.007 0.000 0.722 126 K HN 0.380 nan 8.250 nan 0.000 0.446 127 S N -1.346 114.344 115.700 -0.017 0.000 2.481 127 S HA 0.029 4.500 4.470 0.000 0.000 0.231 127 S C 1.357 175.949 174.600 -0.013 0.000 0.996 127 S CA 0.967 59.157 58.200 -0.017 0.000 0.942 127 S CB 0.189 63.375 63.200 -0.024 0.000 0.768 127 S HN 0.538 nan 8.310 nan 0.000 0.520 128 G N 0.225 109.018 108.800 -0.013 0.000 2.205 128 G HA2 -0.109 3.851 3.960 0.000 0.000 0.180 128 G HA3 -0.109 3.851 3.960 0.000 0.000 0.180 128 G C 0.183 175.077 174.900 -0.010 0.000 1.004 128 G CA 0.136 45.233 45.100 -0.005 0.000 0.670 128 G HN 1.263 nan 8.290 nan 0.000 0.496 129 T N -2.051 112.485 114.554 -0.030 0.000 2.907 129 T HA 0.918 5.268 4.350 0.000 0.000 0.290 129 T C -0.424 174.217 174.700 -0.097 0.000 1.066 129 T CA 0.130 62.202 62.100 -0.046 0.000 1.012 129 T CB 2.447 71.286 68.868 -0.048 0.000 1.184 129 T HN 1.827 nan 8.240 nan 0.000 0.522 130 A N 1.083 123.823 122.820 -0.134 0.000 2.375 130 A HA 0.712 5.032 4.320 0.000 0.000 0.295 130 A C -0.452 176.983 177.584 -0.250 0.000 1.066 130 A CA -0.774 51.095 52.037 -0.281 0.000 0.722 130 A CB 1.371 20.104 19.000 -0.444 0.000 1.206 130 A HN 0.778 nan 8.150 nan 0.000 0.435 131 S N 1.039 116.592 115.700 -0.245 0.000 2.519 131 S HA 0.590 5.061 4.470 0.000 0.000 0.309 131 S C -0.424 174.073 174.600 -0.172 0.000 1.100 131 S CA -0.498 57.594 58.200 -0.181 0.000 1.059 131 S CB 1.502 64.632 63.200 -0.117 0.000 1.008 131 S HN 0.645 nan 8.310 nan 0.000 0.478 132 V N 3.823 123.636 119.914 -0.168 0.000 2.435 132 V HA 0.522 4.642 4.120 0.000 0.000 0.290 132 V C -0.280 175.869 176.094 0.092 0.000 1.030 132 V CA -0.640 61.640 62.300 -0.033 0.000 0.881 132 V CB 1.564 33.344 31.823 -0.072 0.000 0.983 132 V HN 0.666 nan 8.190 nan 0.000 0.445 133 V N 3.724 123.833 119.914 0.326 0.000 2.555 133 V HA 0.429 4.549 4.120 0.000 0.000 0.302 133 V C -0.247 176.234 176.094 0.645 0.000 1.038 133 V CA -0.509 62.058 62.300 0.444 0.000 0.887 133 V CB 1.820 33.821 31.823 0.297 0.000 0.991 133 V HN 1.003 nan 8.190 nan 0.000 0.434 134 c N 6.964 125.933 118.600 0.616 0.000 2.319 134 c HA 0.786 5.356 4.570 0.000 0.000 0.323 134 c C -0.611 173.663 174.090 0.306 0.000 1.277 134 c CA -0.576 55.981 56.329 0.380 0.000 1.517 134 c CB 0.261 42.819 42.510 0.081 0.000 2.206 134 c HN 0.839 nan 8.230 nan 0.000 0.486 135 L N 6.914 128.327 121.223 0.316 0.000 2.313 135 L HA 0.768 5.108 4.340 0.000 0.000 0.283 135 L C -1.249 175.711 176.870 0.149 0.000 1.013 135 L CA -0.152 54.871 54.840 0.305 0.000 0.816 135 L CB 1.367 43.729 42.059 0.505 0.000 1.236 135 L HN 0.581 nan 8.230 nan 0.000 0.419 136 L N 5.794 127.094 121.223 0.130 0.000 2.295 136 L HA 0.481 4.821 4.340 0.000 0.000 0.281 136 L C -0.001 177.030 176.870 0.269 0.000 1.018 136 L CA 0.165 55.032 54.840 0.045 0.000 0.841 136 L CB 0.867 42.847 42.059 -0.132 0.000 1.218 136 L HN 0.665 nan 8.230 nan 0.000 0.424 137 N N 3.218 122.023 118.700 0.175 0.000 2.430 137 N HA 0.184 4.924 4.740 0.000 0.000 0.292 137 N C -0.572 175.061 175.510 0.205 0.000 1.051 137 N CA -0.506 52.679 53.050 0.224 0.000 0.917 137 N CB 0.756 39.391 38.487 0.247 0.000 1.164 137 N HN 0.532 nan 8.380 nan 0.000 0.484 138 N N 2.299 121.075 118.700 0.126 0.000 2.650 138 N HA -0.225 4.516 4.740 0.000 0.000 0.272 138 N C -1.116 174.450 175.510 0.093 0.000 1.058 138 N CA 1.041 54.112 53.050 0.035 0.000 0.765 138 N CB -1.388 37.126 38.487 0.045 0.000 0.902 138 N HN 0.421 nan 8.380 nan 0.000 0.551 139 F N -1.211 118.772 119.950 0.055 0.000 2.613 139 F HA 0.864 5.391 4.527 0.001 0.000 0.342 139 F C -0.305 175.659 175.800 0.272 0.000 1.066 139 F CA -1.400 56.609 58.000 0.016 0.000 1.002 139 F CB 1.300 40.120 39.000 -0.300 0.000 1.319 139 F HN 0.065 nan 8.300 nan 0.000 0.495 140 Y N 1.086 121.640 120.300 0.425 0.000 2.457 140 Y HA 0.372 4.922 4.550 0.000 0.000 0.322 140 Y C -2.970 173.216 175.900 0.477 0.000 1.218 140 Y CA -2.010 56.343 58.100 0.422 0.000 1.116 140 Y CB 1.874 40.464 38.460 0.218 0.000 1.335 140 Y HN 0.567 nan 8.280 nan 0.000 0.452 141 P HA 0.093 nan 4.420 nan 0.000 0.272 141 P C 0.151 177.393 177.300 -0.097 0.000 1.254 141 P CA 0.067 62.704 63.100 -0.772 0.000 0.795 141 P CB 0.986 32.373 31.700 -0.520 0.000 1.022 142 R N -0.108 120.195 120.500 -0.327 0.000 2.152 142 R HA -0.113 4.227 4.340 0.000 0.000 0.232 142 R C 0.166 176.485 176.300 0.031 0.000 1.117 142 R CA 1.005 56.890 56.100 -0.357 0.000 0.981 142 R CB -0.298 29.468 30.300 -0.889 0.000 0.870 142 R HN 0.482 nan 8.270 nan 0.000 0.451 143 E N 0.446 120.624 120.200 -0.036 0.000 2.406 143 E HA 0.186 4.536 4.350 0.000 0.000 0.258 143 E C -0.977 175.635 176.600 0.019 0.000 1.043 143 E CA 0.478 56.859 56.400 -0.031 0.000 0.929 143 E CB 1.316 30.959 29.700 -0.095 0.000 0.969 143 E HN 0.366 nan 8.360 nan 0.000 0.462 144 A N 3.643 126.461 122.820 -0.003 0.000 2.549 144 A HA 0.646 4.966 4.320 0.000 0.000 0.297 144 A C -1.106 176.430 177.584 -0.079 0.000 1.061 144 A CA -0.891 51.105 52.037 -0.067 0.000 0.690 144 A CB 1.576 20.395 19.000 -0.303 0.000 1.287 144 A HN 0.423 nan 8.150 nan 0.000 0.402 145 K N 1.294 121.637 120.400 -0.095 0.000 2.378 145 K HA 0.728 5.048 4.320 0.000 0.000 0.252 145 K C -1.831 174.702 176.600 -0.112 0.000 0.931 145 K CA -0.454 55.786 56.287 -0.079 0.000 0.794 145 K CB 2.023 34.485 32.500 -0.064 0.000 1.181 145 K HN 0.508 nan 8.250 nan 0.000 0.425 146 V N 3.876 123.730 119.914 -0.099 0.000 2.588 146 V HA 0.358 4.478 4.120 0.000 0.000 0.304 146 V C -0.927 175.081 176.094 -0.144 0.000 1.042 146 V CA -0.824 61.379 62.300 -0.163 0.000 0.877 146 V CB 1.767 33.488 31.823 -0.170 0.000 0.996 146 V HN 0.799 nan 8.190 nan 0.000 0.425 147 Q N 2.782 122.456 119.800 -0.211 0.000 2.337 147 Q HA 0.438 4.778 4.340 0.000 0.000 0.270 147 Q C -1.679 174.203 176.000 -0.198 0.000 1.043 147 Q CA -0.501 55.229 55.803 -0.121 0.000 0.794 147 Q CB 2.975 31.672 28.738 -0.068 0.000 1.281 147 Q HN 0.728 nan 8.270 nan 0.000 0.446 148 W N 2.149 123.450 121.300 0.001 0.000 2.417 148 W HA 0.422 5.082 4.660 -0.000 0.000 0.317 148 W C 0.053 176.554 176.519 -0.030 0.000 1.121 148 W CA -0.379 56.969 57.345 0.004 0.000 1.208 148 W CB 1.261 30.740 29.460 0.032 0.000 1.253 148 W HN 0.184 nan 8.180 nan 0.000 0.533 149 K N 2.341 122.876 120.400 0.225 0.000 2.443 149 K HA 0.545 4.865 4.320 0.000 0.000 0.252 149 K C -1.498 175.086 176.600 -0.025 0.000 0.933 149 K CA -0.946 55.375 56.287 0.057 0.000 0.792 149 K CB 2.477 34.970 32.500 -0.012 0.000 1.185 149 K HN 0.142 nan 8.250 nan 0.000 0.425 150 V N 3.629 123.444 119.914 -0.164 0.000 2.326 150 V HA 0.112 4.232 4.120 0.000 0.000 0.281 150 V C -0.465 175.395 176.094 -0.392 0.000 1.015 150 V CA -0.601 61.441 62.300 -0.429 0.000 0.823 150 V CB 1.102 32.598 31.823 -0.546 0.000 1.009 150 V HN 0.876 nan 8.190 nan 0.000 0.436 151 D N 5.019 125.219 120.400 -0.334 0.000 2.697 151 D HA -0.190 4.450 4.640 0.000 0.000 0.238 151 D C 0.977 177.194 176.300 -0.138 0.000 1.152 151 D CA 1.087 54.968 54.000 -0.198 0.000 0.666 151 D CB -0.688 40.024 40.800 -0.146 0.000 1.037 151 D HN 0.867 nan 8.370 nan 0.000 0.423 152 N N -3.212 115.416 118.700 -0.119 0.000 2.900 152 N HA -0.239 4.501 4.740 0.000 0.000 0.240 152 N C 0.241 175.706 175.510 -0.074 0.000 0.953 152 N CA 1.498 54.501 53.050 -0.079 0.000 0.950 152 N CB -1.275 37.176 38.487 -0.059 0.000 1.102 152 N HN 0.604 nan 8.380 nan 0.000 0.593 153 A N 0.783 123.541 122.820 -0.104 0.000 2.309 153 A HA 0.548 4.868 4.320 0.000 0.000 0.290 153 A C 0.435 177.983 177.584 -0.060 0.000 1.206 153 A CA -0.452 51.533 52.037 -0.087 0.000 0.850 153 A CB 0.505 19.430 19.000 -0.126 0.000 1.118 153 A HN 0.272 nan 8.150 nan 0.000 0.523 154 L N 2.658 123.865 121.223 -0.026 0.000 2.455 154 L HA 0.162 4.503 4.340 0.000 0.000 0.272 154 L C 0.012 176.893 176.870 0.020 0.000 1.174 154 L CA 0.704 55.549 54.840 0.008 0.000 0.869 154 L CB 0.427 42.492 42.059 0.009 0.000 1.130 154 L HN 0.658 nan 8.230 nan 0.000 0.474 155 Q N 3.766 123.606 119.800 0.067 0.000 2.257 155 Q HA 0.392 4.733 4.340 0.000 0.000 0.255 155 Q C -0.762 175.282 176.000 0.074 0.000 0.920 155 Q CA -0.140 55.699 55.803 0.061 0.000 0.927 155 Q CB 1.647 30.436 28.738 0.084 0.000 1.229 155 Q HN 0.695 nan 8.270 nan 0.000 0.433 156 S N 0.198 115.924 115.700 0.043 0.000 2.614 156 S HA 0.589 5.060 4.470 0.000 0.000 0.288 156 S C 0.448 175.066 174.600 0.031 0.000 1.137 156 S CA 0.401 58.627 58.200 0.044 0.000 0.992 156 S CB 0.813 64.033 63.200 0.033 0.000 1.026 156 S HN 0.869 nan 8.310 nan 0.000 0.486 157 G N 4.079 112.900 108.800 0.035 0.000 2.176 157 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 157 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 157 G C 0.163 175.071 174.900 0.014 0.000 0.979 157 G CA 0.446 45.561 45.100 0.025 0.000 0.641 157 G HN 1.099 nan 8.290 nan 0.000 0.530 158 N N 0.020 118.723 118.700 0.005 0.000 2.291 158 N HA 0.364 5.104 4.740 0.000 0.000 0.244 158 N C 0.184 175.660 175.510 -0.056 0.000 1.216 158 N CA 0.633 53.669 53.050 -0.023 0.000 0.879 158 N CB 0.323 38.791 38.487 -0.033 0.000 1.167 158 N HN 0.980 nan 8.380 nan 0.000 0.515 159 S N -0.786 114.905 115.700 -0.014 0.000 2.570 159 S HA 0.606 5.076 4.470 0.000 0.000 0.286 159 S C -1.006 173.630 174.600 0.061 0.000 1.099 159 S CA -0.675 57.521 58.200 -0.007 0.000 0.913 159 S CB 2.470 65.702 63.200 0.054 0.000 1.085 159 S HN 0.134 nan 8.310 nan 0.000 0.480 160 Q N 0.781 120.626 119.800 0.076 0.000 2.372 160 Q HA 0.489 4.829 4.340 0.000 0.000 0.273 160 Q C -1.226 174.846 176.000 0.120 0.000 1.078 160 Q CA -0.667 55.186 55.803 0.084 0.000 0.806 160 Q CB 2.717 31.486 28.738 0.052 0.000 1.332 160 Q HN 0.760 nan 8.270 nan 0.000 0.435 161 E N 0.604 120.871 120.200 0.112 0.000 2.221 161 E HA 0.613 4.963 4.350 0.000 0.000 0.268 161 E C -1.189 175.472 176.600 0.102 0.000 0.933 161 E CA -0.574 55.900 56.400 0.123 0.000 0.809 161 E CB 2.328 32.098 29.700 0.117 0.000 1.190 161 E HN 0.305 nan 8.360 nan 0.000 0.406 162 S N 1.019 116.787 115.700 0.113 0.000 2.540 162 S HA 0.533 5.004 4.470 0.000 0.000 0.275 162 S C -1.476 173.200 174.600 0.125 0.000 1.123 162 S CA -0.609 57.652 58.200 0.102 0.000 0.907 162 S CB 1.294 64.547 63.200 0.089 0.000 1.081 162 S HN 0.228 nan 8.310 nan 0.000 0.476 163 V N 3.458 123.443 119.914 0.119 0.000 2.735 163 V HA 0.615 4.735 4.120 0.000 0.000 0.310 163 V C 0.561 176.734 176.094 0.133 0.000 1.061 163 V CA -0.784 61.603 62.300 0.145 0.000 0.913 163 V CB 1.932 33.836 31.823 0.134 0.000 1.005 163 V HN 1.019 nan 8.190 nan 0.000 0.428 164 T N 0.603 115.243 114.554 0.143 0.000 2.816 164 T HA 0.502 4.852 4.350 0.000 0.000 0.282 164 T C -0.001 174.798 174.700 0.165 0.000 0.993 164 T CA -0.634 61.535 62.100 0.114 0.000 0.994 164 T CB 1.041 69.950 68.868 0.069 0.000 1.025 164 T HN 0.668 nan 8.240 nan 0.000 0.529 165 E N 0.344 120.605 120.200 0.102 0.000 2.371 165 E HA 0.093 4.443 4.350 0.000 0.000 0.257 165 E C 0.111 176.691 176.600 -0.033 0.000 1.134 165 E CA -0.509 55.955 56.400 0.106 0.000 0.919 165 E CB 0.506 30.237 29.700 0.052 0.000 1.025 165 E HN 0.656 nan 8.360 nan 0.000 0.438 166 Q N 1.736 121.440 119.800 -0.160 0.000 2.274 166 Q HA -0.075 4.265 4.340 0.000 0.000 0.280 166 Q C -0.833 174.963 176.000 -0.340 0.000 1.047 166 Q CA 0.028 55.466 55.803 -0.609 0.000 0.907 166 Q CB 0.470 28.884 28.738 -0.540 0.000 1.171 166 Q HN 0.342 nan 8.270 nan 0.000 0.381 167 D N 1.555 121.746 120.400 -0.349 0.000 2.450 167 D HA -0.050 4.590 4.640 0.000 0.000 0.247 167 D C 0.661 176.844 176.300 -0.194 0.000 1.162 167 D CA 0.416 54.289 54.000 -0.211 0.000 0.879 167 D CB 0.800 41.492 40.800 -0.180 0.000 1.163 167 D HN 0.591 nan 8.370 nan 0.000 0.472 168 S N 3.053 118.669 115.700 -0.140 0.000 2.603 168 S HA -0.103 4.367 4.470 0.000 0.000 0.229 168 S C 1.389 175.918 174.600 -0.118 0.000 0.972 168 S CA 0.329 58.452 58.200 -0.128 0.000 0.935 168 S CB 0.034 63.181 63.200 -0.088 0.000 0.769 168 S HN 0.582 nan 8.310 nan 0.000 0.536 169 K N 1.627 121.958 120.400 -0.115 0.000 2.266 169 K HA 0.023 4.343 4.320 0.000 0.000 0.209 169 K C 0.691 177.226 176.600 -0.110 0.000 1.065 169 K CA 1.172 57.402 56.287 -0.095 0.000 0.946 169 K CB 0.077 32.535 32.500 -0.071 0.000 1.069 169 K HN 0.439 nan 8.250 nan 0.000 0.472 170 D N -0.886 119.440 120.400 -0.123 0.000 2.398 170 D HA 0.120 4.760 4.640 0.000 0.000 0.210 170 D C -0.243 175.943 176.300 -0.190 0.000 1.094 170 D CA 0.001 53.923 54.000 -0.130 0.000 0.839 170 D CB 0.864 41.608 40.800 -0.093 0.000 0.963 170 D HN 0.073 nan 8.370 nan 0.000 0.506 171 S N -0.780 114.777 115.700 -0.238 0.000 3.561 171 S HA -0.191 4.279 4.470 0.000 0.000 0.318 171 S C 0.554 174.940 174.600 -0.357 0.000 1.181 171 S CA 1.065 59.067 58.200 -0.330 0.000 0.916 171 S CB -2.507 60.470 63.200 -0.372 0.000 0.966 171 S HN 0.840 nan 8.310 nan 0.000 0.550 172 T N -1.567 112.809 114.554 -0.297 0.000 2.923 172 T HA 0.783 5.133 4.350 0.000 0.000 0.281 172 T C -0.355 174.061 174.700 -0.474 0.000 0.995 172 T CA -0.609 61.349 62.100 -0.236 0.000 0.985 172 T CB 1.151 69.947 68.868 -0.120 0.000 1.114 172 T HN 0.158 nan 8.240 nan 0.000 0.548 173 Y N -0.920 119.142 120.300 -0.398 0.000 2.598 173 Y HA 0.685 5.235 4.550 0.000 0.000 0.340 173 Y C 0.365 175.803 175.900 -0.771 0.000 1.038 173 Y CA -0.863 56.889 58.100 -0.581 0.000 1.100 173 Y CB 2.713 40.710 38.460 -0.771 0.000 1.281 173 Y HN 0.784 nan 8.280 nan 0.000 0.488 174 S N 1.598 117.182 115.700 -0.194 0.000 2.549 174 S HA 0.737 5.207 4.470 0.000 0.000 0.280 174 S C -1.837 172.928 174.600 0.274 0.000 1.109 174 S CA -0.740 57.508 58.200 0.079 0.000 0.905 174 S CB 1.862 65.123 63.200 0.101 0.000 1.081 174 S HN 0.571 nan 8.310 nan 0.000 0.477 175 L N 2.301 123.789 121.223 0.442 0.000 2.445 175 L HA 0.817 5.157 4.340 0.000 0.000 0.262 175 L C -0.988 176.026 176.870 0.239 0.000 0.974 175 L CA -0.252 54.787 54.840 0.332 0.000 0.822 175 L CB 2.031 44.324 42.059 0.390 0.000 1.339 175 L HN 0.783 nan 8.230 nan 0.000 0.409 176 S N 1.876 117.693 115.700 0.196 0.000 2.513 176 S HA 0.751 5.221 4.470 0.000 0.000 0.299 176 S C -0.845 173.876 174.600 0.203 0.000 1.087 176 S CA -0.590 57.728 58.200 0.198 0.000 1.012 176 S CB 1.852 65.153 63.200 0.169 0.000 1.044 176 S HN 0.674 nan 8.310 nan 0.000 0.485 177 S N 1.654 117.515 115.700 0.269 0.000 2.561 177 S HA 0.673 5.143 4.470 0.000 0.000 0.303 177 S C -1.033 173.835 174.600 0.446 0.000 1.110 177 S CA -0.427 57.986 58.200 0.356 0.000 1.034 177 S CB 1.119 64.568 63.200 0.415 0.000 1.010 177 S HN 0.818 nan 8.310 nan 0.000 0.482 178 T N 5.218 119.932 114.554 0.265 0.000 2.786 178 T HA 0.464 4.814 4.350 0.000 0.000 0.283 178 T C -0.891 173.742 174.700 -0.113 0.000 0.992 178 T CA -0.409 61.751 62.100 0.100 0.000 0.954 178 T CB 1.038 69.936 68.868 0.050 0.000 0.934 178 T HN 0.559 nan 8.240 nan 0.000 0.440 179 L N 4.088 125.052 121.223 -0.432 0.000 2.272 179 L HA 0.591 4.931 4.340 0.000 0.000 0.289 179 L C -0.277 176.397 176.870 -0.328 0.000 1.032 179 L CA 0.168 54.638 54.840 -0.616 0.000 0.810 179 L CB 1.041 42.298 42.059 -1.336 0.000 1.205 179 L HN 0.575 nan 8.230 nan 0.000 0.422 180 T N 6.480 120.917 114.554 -0.195 0.000 2.797 180 T HA 0.701 5.051 4.350 0.000 0.000 0.279 180 T C -0.337 174.320 174.700 -0.072 0.000 0.991 180 T CA -0.363 61.664 62.100 -0.121 0.000 0.979 180 T CB 0.951 69.772 68.868 -0.080 0.000 0.943 180 T HN 0.469 nan 8.240 nan 0.000 0.444 181 L N 1.528 122.726 121.223 -0.042 0.000 2.341 181 L HA 0.651 4.991 4.340 0.000 0.000 0.254 181 L C 0.494 177.384 176.870 0.032 0.000 1.040 181 L CA -1.315 53.544 54.840 0.031 0.000 0.837 181 L CB 2.143 44.281 42.059 0.131 0.000 1.425 181 L HN 0.688 nan 8.230 nan 0.000 0.414 182 S N -0.794 114.945 115.700 0.065 0.000 2.614 182 S HA 0.185 4.656 4.470 0.000 0.000 0.265 182 S C 0.736 175.393 174.600 0.094 0.000 1.303 182 S CA -0.483 57.751 58.200 0.056 0.000 1.000 182 S CB 1.573 64.806 63.200 0.055 0.000 0.935 182 S HN 0.757 nan 8.310 nan 0.000 0.551 183 K N 0.976 121.419 120.400 0.071 0.000 2.032 183 K HA -0.148 4.173 4.320 0.000 0.000 0.209 183 K C 2.249 178.932 176.600 0.139 0.000 1.048 183 K CA 1.410 57.760 56.287 0.104 0.000 0.927 183 K CB -0.930 31.607 32.500 0.061 0.000 0.712 183 K HN 0.785 nan 8.250 nan 0.000 0.441 184 A N 1.524 124.399 122.820 0.091 0.000 1.883 184 A HA -0.226 4.094 4.320 0.000 0.000 0.217 184 A C 1.885 179.519 177.584 0.083 0.000 1.186 184 A CA 2.091 54.170 52.037 0.070 0.000 0.624 184 A CB -0.693 18.334 19.000 0.045 0.000 0.822 184 A HN 0.419 nan 8.150 nan 0.000 0.444 185 D N -1.870 118.604 120.400 0.124 0.000 2.097 185 D HA -0.152 4.488 4.640 0.000 0.000 0.195 185 D C 1.737 178.199 176.300 0.269 0.000 0.989 185 D CA 1.522 55.626 54.000 0.174 0.000 0.827 185 D CB -0.407 40.513 40.800 0.201 0.000 0.966 185 D HN 0.526 nan 8.370 nan 0.000 0.456 186 Y N 2.020 122.427 120.300 0.178 0.000 2.151 186 Y HA -0.195 4.355 4.550 0.001 0.000 0.284 186 Y C 1.800 177.833 175.900 0.220 0.000 1.166 186 Y CA 1.731 59.975 58.100 0.239 0.000 1.163 186 Y CB -0.150 38.359 38.460 0.082 0.000 0.974 186 Y HN 0.034 nan 8.280 nan 0.000 0.511 187 E N -0.379 119.855 120.200 0.058 0.000 2.511 187 E HA -0.095 4.255 4.350 0.000 0.000 0.196 187 E C 1.485 178.017 176.600 -0.112 0.000 1.066 187 E CA 0.435 56.797 56.400 -0.063 0.000 0.871 187 E CB -0.020 29.696 29.700 0.028 0.000 0.863 187 E HN 0.514 nan 8.360 nan 0.000 0.520 188 K N -0.097 120.195 120.400 -0.179 0.000 2.393 188 K HA 0.099 4.419 4.320 0.000 0.000 0.193 188 K C -0.029 176.196 176.600 -0.625 0.000 1.026 188 K CA 0.268 56.325 56.287 -0.384 0.000 1.064 188 K CB 0.368 32.588 32.500 -0.466 0.000 0.833 188 K HN 0.162 nan 8.250 nan 0.000 0.521 189 H N -1.163 117.882 119.070 -0.042 0.000 2.834 189 H HA 0.287 4.843 4.556 -0.000 0.000 0.369 189 H C 0.327 175.613 175.328 -0.070 0.000 1.174 189 H CA -0.831 55.156 56.048 -0.101 0.000 1.165 189 H CB 2.038 31.663 29.762 -0.228 0.000 1.820 189 H HN -0.239 nan 8.280 nan 0.000 0.558 190 K N 0.267 120.677 120.400 0.018 0.000 2.267 190 K HA 0.215 4.535 4.320 0.000 0.000 0.213 190 K C -0.244 176.357 176.600 0.002 0.000 1.060 190 K CA 0.250 56.553 56.287 0.026 0.000 0.935 190 K CB 0.652 33.155 32.500 0.005 0.000 1.096 190 K HN 0.126 nan 8.250 nan 0.000 0.468 191 V N 2.769 122.595 119.914 -0.147 0.000 2.406 191 V HA 0.168 4.288 4.120 0.000 0.000 0.272 191 V C -0.996 174.839 176.094 -0.433 0.000 1.043 191 V CA -0.361 61.820 62.300 -0.198 0.000 0.915 191 V CB 0.136 31.879 31.823 -0.133 0.000 0.988 191 V HN 0.140 nan 8.190 nan 0.000 0.466 192 Y N 2.992 123.039 120.300 -0.421 0.000 2.341 192 Y HA 0.744 5.294 4.550 0.000 0.000 0.338 192 Y C 0.304 176.080 175.900 -0.206 0.000 0.965 192 Y CA -0.423 57.474 58.100 -0.339 0.000 1.108 192 Y CB 2.065 40.154 38.460 -0.619 0.000 1.180 192 Y HN 0.741 nan 8.280 nan 0.000 0.458 193 A N 1.834 124.727 122.820 0.121 0.000 2.515 193 A HA 0.781 5.101 4.320 0.000 0.000 0.298 193 A C -1.271 176.266 177.584 -0.079 0.000 1.059 193 A CA -0.793 51.267 52.037 0.037 0.000 0.698 193 A CB 0.636 19.612 19.000 -0.040 0.000 1.289 193 A HN 0.925 nan 8.150 nan 0.000 0.404 194 c N 0.724 119.115 118.600 -0.349 0.000 2.346 194 c HA 0.794 5.365 4.570 0.000 0.000 0.326 194 c C -0.294 173.554 174.090 -0.403 0.000 1.224 194 c CA -0.688 55.204 56.329 -0.728 0.000 1.408 194 c CB 0.148 41.837 42.510 -1.368 0.000 2.089 194 c HN 0.978 nan 8.230 nan 0.000 0.456 195 E N 2.555 122.565 120.200 -0.317 0.000 2.227 195 E HA 0.612 4.963 4.350 0.000 0.000 0.282 195 E C -0.962 175.509 176.600 -0.215 0.000 1.015 195 E CA -0.361 55.914 56.400 -0.208 0.000 0.823 195 E CB 1.308 30.923 29.700 -0.142 0.000 1.081 195 E HN 0.709 nan 8.360 nan 0.000 0.396 196 V N 3.682 123.485 119.914 -0.185 0.000 2.581 196 V HA 0.397 4.517 4.120 0.000 0.000 0.303 196 V C -0.184 175.834 176.094 -0.127 0.000 1.041 196 V CA -0.651 61.541 62.300 -0.179 0.000 0.907 196 V CB 2.056 33.753 31.823 -0.210 0.000 0.994 196 V HN 0.755 nan 8.190 nan 0.000 0.442 197 T N 3.406 117.894 114.554 -0.110 0.000 2.841 197 T HA 0.652 5.002 4.350 0.000 0.000 0.285 197 T C -1.198 173.484 174.700 -0.030 0.000 0.991 197 T CA -0.405 61.653 62.100 -0.069 0.000 0.966 197 T CB 0.969 69.796 68.868 -0.069 0.000 0.962 197 T HN 0.894 nan 8.240 nan 0.000 0.438 198 H N 0.625 119.617 119.070 -0.131 0.000 3.064 198 H HA 0.316 4.872 4.556 0.000 0.000 0.352 198 H C 0.729 176.014 175.328 -0.071 0.000 1.260 198 H CA -0.547 55.425 56.048 -0.127 0.000 1.160 198 H CB 1.787 31.445 29.762 -0.174 0.000 1.879 198 H HN 0.520 nan 8.280 nan 0.000 0.544 199 Q N 2.106 121.543 119.800 -0.606 0.000 2.181 199 Q HA -0.082 4.258 4.340 0.000 0.000 0.205 199 Q C 1.354 177.308 176.000 -0.077 0.000 0.980 199 Q CA 1.806 57.425 55.803 -0.307 0.000 0.862 199 Q CB -0.246 28.285 28.738 -0.345 0.000 0.905 199 Q HN 0.895 nan 8.270 nan 0.000 0.429 200 G N 0.094 108.977 108.800 0.139 0.000 2.744 200 G HA2 0.066 4.026 3.960 0.000 0.000 0.211 200 G HA3 0.066 4.026 3.960 0.000 0.000 0.211 200 G C 0.338 175.314 174.900 0.127 0.000 1.143 200 G CA -0.098 45.136 45.100 0.222 0.000 0.788 200 G HN 0.161 nan 8.290 nan 0.000 0.534 201 L N 0.454 121.735 121.223 0.097 0.000 2.295 201 L HA 0.304 4.645 4.340 0.000 0.000 0.285 201 L C 1.603 178.478 176.870 0.009 0.000 1.035 201 L CA -0.527 54.335 54.840 0.037 0.000 0.806 201 L CB 1.960 44.030 42.059 0.018 0.000 1.214 201 L HN 0.052 nan 8.230 nan 0.000 0.426 202 S N 1.102 116.803 115.700 0.003 0.000 2.447 202 S HA -0.027 4.443 4.470 0.000 0.000 0.233 202 S C 0.583 175.175 174.600 -0.014 0.000 1.006 202 S CA 0.881 59.078 58.200 -0.005 0.000 0.957 202 S CB 0.053 63.252 63.200 -0.003 0.000 0.773 202 S HN 0.824 nan 8.310 nan 0.000 0.507 203 S N -0.394 115.295 115.700 -0.018 0.000 2.567 203 S HA 0.588 5.058 4.470 0.000 0.000 0.270 203 S C -3.417 171.163 174.600 -0.034 0.000 1.152 203 S CA -1.461 56.724 58.200 -0.025 0.000 0.835 203 S CB 0.826 64.012 63.200 -0.023 0.000 1.115 203 S HN -0.020 nan 8.310 nan 0.000 0.459 204 P HA 0.236 nan 4.420 nan 0.000 0.262 204 P C -0.952 176.311 177.300 -0.061 0.000 1.182 204 P CA -0.154 62.913 63.100 -0.056 0.000 0.761 204 P CB 0.319 31.985 31.700 -0.057 0.000 0.795 205 V N 4.251 124.118 119.914 -0.078 0.000 2.472 205 V HA 0.356 4.476 4.120 0.000 0.000 0.290 205 V C 0.433 176.467 176.094 -0.100 0.000 1.037 205 V CA -0.021 62.229 62.300 -0.083 0.000 0.908 205 V CB 1.846 33.612 31.823 -0.095 0.000 0.985 205 V HN 0.487 nan 8.190 nan 0.000 0.454 206 T N 4.605 119.109 114.554 -0.084 0.000 2.792 206 T HA 0.523 4.874 4.350 0.000 0.000 0.280 206 T C -0.593 174.065 174.700 -0.070 0.000 0.990 206 T CA -0.626 61.421 62.100 -0.089 0.000 0.960 206 T CB 1.375 70.201 68.868 -0.070 0.000 0.939 206 T HN 0.545 nan 8.240 nan 0.000 0.439 207 K N 2.347 122.699 120.400 -0.080 0.000 2.376 207 K HA 0.719 5.040 4.320 0.000 0.000 0.257 207 K C -0.761 175.849 176.600 0.017 0.000 0.939 207 K CA -0.442 55.828 56.287 -0.028 0.000 0.809 207 K CB 1.063 33.536 32.500 -0.044 0.000 1.121 207 K HN 0.743 nan 8.250 nan 0.000 0.425 208 S N 2.147 117.892 115.700 0.077 0.000 2.656 208 S HA 0.821 5.291 4.470 0.000 0.000 0.273 208 S C -1.173 173.560 174.600 0.223 0.000 1.168 208 S CA -0.978 57.284 58.200 0.103 0.000 0.817 208 S CB 0.707 63.908 63.200 0.002 0.000 1.146 208 S HN 0.507 nan 8.310 nan 0.000 0.475 209 F N -0.697 119.347 119.950 0.157 0.000 2.626 209 F HA 0.766 5.293 4.527 0.000 0.000 0.311 209 F C -1.036 174.869 175.800 0.174 0.000 1.088 209 F CA -0.942 57.142 58.000 0.140 0.000 0.949 209 F CB 1.467 40.549 39.000 0.136 0.000 1.322 209 F HN 0.623 nan 8.300 nan 0.000 0.461 210 N N 1.703 120.594 118.700 0.319 0.000 2.569 210 N HA 0.229 4.969 4.740 0.000 0.000 0.254 210 N C 0.411 176.096 175.510 0.291 0.000 1.004 210 N CA -0.672 52.500 53.050 0.202 0.000 0.904 210 N CB 1.282 39.838 38.487 0.115 0.000 1.165 210 N HN 0.942 nan 8.380 nan 0.000 0.513 211 R N 1.600 122.310 120.500 0.349 0.000 2.328 211 R HA 0.067 4.408 4.340 0.000 0.000 0.207 211 R C 1.194 177.575 176.300 0.135 0.000 1.056 211 R CA 1.133 57.396 56.100 0.272 0.000 1.016 211 R CB -0.114 30.319 30.300 0.223 0.000 0.872 211 R HN 0.357 nan 8.270 nan 0.000 0.471 212 G N 0.243 109.108 108.800 0.108 0.000 2.777 212 G HA2 -0.032 3.928 3.960 0.000 0.000 0.211 212 G HA3 -0.032 3.928 3.960 0.000 0.000 0.211 212 G C 0.186 175.122 174.900 0.060 0.000 1.149 212 G CA -0.185 44.952 45.100 0.061 0.000 0.785 212 G HN 0.314 nan 8.290 nan 0.000 0.536 213 E N 0.000 120.248 120.200 0.081 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.441 56.400 0.068 0.000 0.976 213 E CB 0.000 29.743 29.700 0.071 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440