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 3dy4_1_U DATA FIRST_RESID 6 DATA SEQUENCE AGYDRHITEF SKSGRLYQVE YAFKATNQNI NSLAVRGKDC TVVISQKKVP DATA SEQUENCE DKLLDPTTVS YIFCISRTIG MVVNGPIPDA RNAALRAKAE AAEFRYKYGY DATA SEQUENCE DMPCDVLAKR MANLSQIYTQ RAYMRPLGVI LTFVSVDELG PSIYKTDPAG DATA SEQUENCE YYVGYKATAT GPKQQEITTN LENHXXXXNX WEKVVEFAIT HMIDALGTEF DATA SEQUENCE SKNDLEVGVA TKDXKFFTLS AENIEERLVA IAEQD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.538 177.584 -0.077 0.000 1.274 6 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 6 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 7 G N -1.321 107.347 108.800 -0.220 0.000 2.985 7 G HA2 0.238 4.198 3.960 -0.000 0.000 0.209 7 G HA3 0.238 4.198 3.960 -0.000 0.000 0.209 7 G C 0.715 175.438 174.900 -0.295 0.000 1.165 7 G CA 0.816 45.770 45.100 -0.244 0.000 0.776 7 G HN 0.401 nan 8.290 nan 0.000 0.541 8 Y N 1.621 121.822 120.300 -0.166 0.000 2.502 8 Y HA 0.037 4.587 4.550 -0.000 0.000 0.295 8 Y C 1.832 177.681 175.900 -0.085 0.000 1.193 8 Y CA -0.380 57.581 58.100 -0.232 0.000 1.295 8 Y CB 0.148 38.547 38.460 -0.100 0.000 1.059 8 Y HN 0.356 nan 8.280 nan 0.000 0.514 9 D N -0.801 119.659 120.400 0.100 0.000 2.336 9 D HA -0.060 4.580 4.640 -0.000 0.000 0.229 9 D C 1.187 177.596 176.300 0.182 0.000 1.061 9 D CA 0.322 54.403 54.000 0.135 0.000 0.875 9 D CB 0.014 40.897 40.800 0.139 0.000 0.904 9 D HN 0.309 nan 8.370 nan 0.000 0.525 10 R N -0.839 119.749 120.500 0.147 0.000 2.476 10 R HA 0.189 4.529 4.340 -0.000 0.000 0.276 10 R C 0.964 177.497 176.300 0.388 0.000 0.941 10 R CA -0.103 56.131 56.100 0.223 0.000 1.088 10 R CB 0.277 30.648 30.300 0.118 0.000 1.216 10 R HN 0.419 nan 8.270 nan 0.000 0.533 11 H N 0.037 119.211 119.070 0.172 0.000 2.729 11 H HA 0.240 4.796 4.556 -0.000 0.000 0.263 11 H C 0.854 176.229 175.328 0.078 0.000 0.961 11 H CA 0.019 56.152 56.048 0.142 0.000 1.217 11 H CB 0.953 30.817 29.762 0.170 0.000 1.447 11 H HN 0.059 nan 8.280 nan 0.000 0.496 12 I N -1.284 119.397 120.570 0.185 0.000 3.145 12 I HA 0.426 4.596 4.170 -0.000 0.000 0.313 12 I C 0.622 176.765 176.117 0.043 0.000 1.122 12 I CA -1.080 60.275 61.300 0.091 0.000 0.987 12 I CB 2.174 40.217 38.000 0.071 0.000 1.236 12 I HN -0.122 nan 8.210 nan 0.000 0.453 13 T N -0.739 113.816 114.554 0.002 0.000 3.768 13 T HA 0.366 4.716 4.350 -0.000 0.000 0.372 13 T C 0.650 175.267 174.700 -0.138 0.000 1.243 13 T CA 0.831 62.892 62.100 -0.064 0.000 0.944 13 T CB 0.232 69.065 68.868 -0.058 0.000 1.883 13 T HN 0.962 nan 8.240 nan 0.000 0.541 14 E N -0.334 119.888 120.200 0.037 0.000 3.966 14 E HA -0.231 4.119 4.350 -0.000 0.000 0.204 14 E C -0.803 175.818 176.600 0.035 0.000 1.215 14 E CA 1.937 58.353 56.400 0.027 0.000 2.203 14 E CB -1.040 28.671 29.700 0.017 0.000 1.837 14 E HN 0.568 nan 8.360 nan 0.000 0.327 15 F N -1.420 118.539 119.950 0.014 0.000 2.641 15 F HA 0.245 4.772 4.527 -0.000 0.000 0.308 15 F C 0.852 176.658 175.800 0.010 0.000 1.105 15 F CA 0.083 58.078 58.000 -0.008 0.000 0.964 15 F CB 1.701 40.696 39.000 -0.008 0.000 1.294 15 F HN 0.195 nan 8.300 nan 0.000 0.442 16 S N 0.842 116.672 115.700 0.216 0.000 2.431 16 S HA 0.127 4.597 4.470 -0.000 0.000 0.210 16 S C 1.359 176.038 174.600 0.132 0.000 1.013 16 S CA 0.293 58.592 58.200 0.166 0.000 0.920 16 S CB -0.105 63.184 63.200 0.148 0.000 0.882 16 S HN 0.628 nan 8.310 nan 0.000 0.567 17 K N 2.228 122.607 120.400 -0.034 0.000 2.305 17 K HA 0.132 4.452 4.320 -0.000 0.000 0.199 17 K C 1.000 177.599 176.600 -0.002 0.000 1.047 17 K CA 0.651 56.932 56.287 -0.011 0.000 0.976 17 K CB -0.193 32.300 32.500 -0.012 0.000 0.765 17 K HN 0.596 nan 8.250 nan 0.000 0.474 18 S N 1.312 117.014 115.700 0.004 0.000 3.319 18 S HA -0.212 4.258 4.470 -0.000 0.000 0.183 18 S C 1.074 175.678 174.600 0.007 0.000 0.374 18 S CA 0.432 58.606 58.200 -0.044 0.000 1.366 18 S CB -2.265 60.834 63.200 -0.168 0.000 0.664 18 S HN 0.527 nan 8.310 nan 0.000 0.243 19 G N 0.588 109.390 108.800 0.004 0.000 2.475 19 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.321 19 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.321 19 G C 0.284 175.265 174.900 0.135 0.000 0.922 19 G CA 1.098 46.200 45.100 0.004 0.000 0.843 19 G HN 0.846 nan 8.290 nan 0.000 0.511 20 R N -1.584 118.939 120.500 0.038 0.000 2.828 20 R HA 0.740 5.080 4.340 -0.000 0.000 0.264 20 R C -0.084 176.083 176.300 -0.220 0.000 1.022 20 R CA -1.017 54.995 56.100 -0.146 0.000 1.021 20 R CB 1.263 31.306 30.300 -0.427 0.000 1.163 20 R HN 0.109 nan 8.270 nan 0.000 0.494 21 L N 2.832 123.881 121.223 -0.291 0.000 2.445 21 L HA 0.278 4.618 4.340 -0.000 0.000 0.252 21 L C 0.043 176.736 176.870 -0.295 0.000 1.105 21 L CA -0.410 54.275 54.840 -0.258 0.000 0.943 21 L CB 0.576 42.525 42.059 -0.184 0.000 1.277 21 L HN 0.692 nan 8.230 nan 0.000 0.465 22 Y N 0.126 120.309 120.300 -0.195 0.000 2.102 22 Y HA -0.310 4.240 4.550 -0.000 0.000 0.280 22 Y C 2.519 177.999 175.900 -0.700 0.000 1.178 22 Y CA 1.463 59.271 58.100 -0.486 0.000 1.146 22 Y CB -0.124 38.023 38.460 -0.523 0.000 0.968 22 Y HN 0.544 nan 8.280 nan 0.000 0.504 23 Q N -0.321 119.331 119.800 -0.246 0.000 2.181 23 Q HA -0.153 4.187 4.340 -0.000 0.000 0.205 23 Q C 2.514 178.501 176.000 -0.021 0.000 0.980 23 Q CA 1.495 57.224 55.803 -0.122 0.000 0.862 23 Q CB -0.721 28.015 28.738 -0.005 0.000 0.905 23 Q HN 0.424 nan 8.270 nan 0.000 0.429 24 V N 1.082 120.990 119.914 -0.010 0.000 2.427 24 V HA -0.214 3.905 4.120 -0.000 0.000 0.248 24 V C 2.098 178.351 176.094 0.265 0.000 1.051 24 V CA 1.625 63.991 62.300 0.111 0.000 1.048 24 V CB -0.420 31.470 31.823 0.112 0.000 0.666 24 V HN 0.370 nan 8.190 nan 0.000 0.456 25 E N -0.526 119.762 120.200 0.146 0.000 2.051 25 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 25 E C 2.242 179.097 176.600 0.425 0.000 0.991 25 E CA 1.555 58.102 56.400 0.245 0.000 0.799 25 E CB -0.226 29.553 29.700 0.133 0.000 0.748 25 E HN 0.628 nan 8.360 nan 0.000 0.449 26 Y N 0.497 120.926 120.300 0.216 0.000 2.293 26 Y HA -0.071 4.479 4.550 -0.000 0.000 0.291 26 Y C 2.347 178.335 175.900 0.147 0.000 1.137 26 Y CA 0.441 58.640 58.100 0.165 0.000 1.202 26 Y CB -1.179 37.361 38.460 0.133 0.000 0.990 26 Y HN 0.034 nan 8.280 nan 0.000 0.537 27 A N -0.080 122.911 122.820 0.284 0.000 1.877 27 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 27 A C 2.110 179.770 177.584 0.127 0.000 1.186 27 A CA 1.411 53.533 52.037 0.142 0.000 0.620 27 A CB -1.355 17.675 19.000 0.050 0.000 0.822 27 A HN 0.317 nan 8.150 nan 0.000 0.443 28 F N 0.027 120.043 119.950 0.110 0.000 2.120 28 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 28 F C 2.339 178.192 175.800 0.088 0.000 1.095 28 F CA 2.128 60.183 58.000 0.092 0.000 1.249 28 F CB -0.196 38.856 39.000 0.088 0.000 0.995 28 F HN 0.084 nan 8.300 nan 0.000 0.480 29 K N 0.466 121.056 120.400 0.316 0.000 2.044 29 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 29 K C 2.151 178.827 176.600 0.126 0.000 1.049 29 K CA 1.475 57.878 56.287 0.194 0.000 0.927 29 K CB -0.920 31.681 32.500 0.167 0.000 0.713 29 K HN 0.176 nan 8.250 nan 0.000 0.443 30 A N 0.027 122.916 122.820 0.114 0.000 2.024 30 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 30 A C 2.085 179.700 177.584 0.051 0.000 1.164 30 A CA 2.387 54.465 52.037 0.068 0.000 0.643 30 A CB -1.333 17.703 19.000 0.060 0.000 0.806 30 A HN 0.603 nan 8.150 nan 0.000 0.451 31 T N -1.972 112.614 114.554 0.054 0.000 2.897 31 T HA -0.139 4.211 4.350 -0.000 0.000 0.271 31 T C 1.322 176.037 174.700 0.024 0.000 1.084 31 T CA 1.567 63.686 62.100 0.031 0.000 1.123 31 T CB -0.498 68.386 68.868 0.027 0.000 0.865 31 T HN 0.436 nan 8.240 nan 0.000 0.496 32 N N 0.967 119.690 118.700 0.038 0.000 2.353 32 N HA 0.073 4.813 4.740 -0.000 0.000 0.185 32 N C 1.249 176.760 175.510 0.001 0.000 1.098 32 N CA 0.106 53.165 53.050 0.016 0.000 0.872 32 N CB -0.287 38.219 38.487 0.032 0.000 0.970 32 N HN 0.555 nan 8.380 nan 0.000 0.467 33 Q N 0.904 120.711 119.800 0.011 0.000 2.580 33 Q HA -0.080 4.260 4.340 -0.000 0.000 0.189 33 Q C -0.393 175.603 176.000 -0.007 0.000 0.853 33 Q CA 0.716 56.525 55.803 0.009 0.000 1.114 33 Q CB -0.853 27.898 28.738 0.023 0.000 1.107 33 Q HN 0.351 nan 8.270 nan 0.000 0.612 34 N N -0.794 117.868 118.700 -0.063 0.000 3.721 34 N HA 0.033 4.773 4.740 -0.000 0.000 0.122 34 N C -1.507 173.964 175.510 -0.064 0.000 0.915 34 N CA -0.224 52.800 53.050 -0.044 0.000 3.012 34 N CB 0.143 38.617 38.487 -0.022 0.000 1.323 34 N HN 0.002 nan 8.380 nan 0.000 0.795 35 I N 0.817 121.323 120.570 -0.105 0.000 2.582 35 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 35 I C -0.652 175.407 176.117 -0.097 0.000 1.066 35 I CA -0.750 60.475 61.300 -0.124 0.000 1.053 35 I CB 1.906 39.758 38.000 -0.248 0.000 1.241 35 I HN 0.144 nan 8.210 nan 0.000 0.421 36 N N 3.484 122.146 118.700 -0.063 0.000 2.477 36 N HA 0.623 5.363 4.740 -0.000 0.000 0.284 36 N C -0.807 174.664 175.510 -0.064 0.000 1.182 36 N CA -0.291 52.733 53.050 -0.043 0.000 0.949 36 N CB 2.325 40.810 38.487 -0.003 0.000 1.204 36 N HN 0.708 nan 8.380 nan 0.000 0.526 37 S N -0.371 115.297 115.700 -0.053 0.000 2.565 37 S HA 0.739 5.209 4.470 -0.000 0.000 0.269 37 S C -1.305 173.267 174.600 -0.048 0.000 1.153 37 S CA -0.868 57.296 58.200 -0.060 0.000 0.835 37 S CB 1.493 64.655 63.200 -0.064 0.000 1.122 37 S HN 0.493 nan 8.310 nan 0.000 0.462 38 L N -1.269 119.928 121.223 -0.044 0.000 2.540 38 L HA 1.095 5.435 4.340 -0.000 0.000 0.256 38 L C -0.926 175.927 176.870 -0.028 0.000 1.001 38 L CA -0.814 54.003 54.840 -0.037 0.000 0.843 38 L CB 1.270 43.323 42.059 -0.011 0.000 1.436 38 L HN 1.346 nan 8.230 nan 0.000 0.410 39 A N 1.246 124.047 122.820 -0.032 0.000 2.475 39 A HA 0.979 5.299 4.320 -0.000 0.000 0.301 39 A C -0.875 176.708 177.584 -0.001 0.000 1.059 39 A CA -0.104 51.925 52.037 -0.012 0.000 0.710 39 A CB 1.939 20.925 19.000 -0.023 0.000 1.288 39 A HN 2.003 nan 8.150 nan 0.000 0.408 40 V N -1.139 118.782 119.914 0.013 0.000 3.114 40 V HA 0.778 4.898 4.120 -0.000 0.000 0.308 40 V C -0.728 175.356 176.094 -0.017 0.000 1.168 40 V CA -1.207 61.088 62.300 -0.008 0.000 1.015 40 V CB 1.856 33.671 31.823 -0.014 0.000 1.050 40 V HN 0.916 nan 8.190 nan 0.000 0.433 41 R N 1.293 121.767 120.500 -0.042 0.000 2.393 41 R HA 0.715 5.055 4.340 -0.000 0.000 0.310 41 R C 0.401 176.667 176.300 -0.057 0.000 0.968 41 R CA -0.070 56.016 56.100 -0.025 0.000 0.867 41 R CB 2.024 32.320 30.300 -0.008 0.000 1.124 41 R HN 1.125 nan 8.270 nan 0.000 0.450 42 G N 0.842 109.630 108.800 -0.019 0.000 2.531 42 G HA2 0.054 4.014 3.960 -0.000 0.000 0.281 42 G HA3 0.054 4.014 3.960 -0.000 0.000 0.281 42 G C 0.347 175.245 174.900 -0.002 0.000 1.382 42 G CA -0.441 44.647 45.100 -0.021 0.000 1.045 42 G HN 0.533 nan 8.290 nan 0.000 0.533 43 K N -0.773 119.634 120.400 0.011 0.000 2.148 43 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 43 K C 0.174 176.795 176.600 0.036 0.000 1.050 43 K CA 1.689 57.987 56.287 0.018 0.000 0.942 43 K CB 0.163 32.676 32.500 0.021 0.000 0.724 43 K HN 0.577 nan 8.250 nan 0.000 0.446 44 D N -0.882 119.551 120.400 0.055 0.000 3.279 44 D HA 0.071 4.711 4.640 -0.000 0.000 0.336 44 D C -0.650 175.703 176.300 0.088 0.000 1.512 44 D CA -0.642 53.399 54.000 0.068 0.000 0.754 44 D CB -1.004 39.838 40.800 0.069 0.000 1.278 44 D HN 0.193 nan 8.370 nan 0.000 0.553 45 C N -1.675 117.675 119.300 0.083 0.000 3.311 45 C HA 0.940 5.400 4.460 -0.000 0.000 0.325 45 C C -0.949 174.076 174.990 0.058 0.000 1.352 45 C CA -0.439 58.630 59.018 0.085 0.000 1.308 45 C CB 1.591 29.418 27.740 0.145 0.000 1.619 45 C HN 0.188 nan 8.230 nan 0.000 0.469 46 T N 1.457 116.033 114.554 0.038 0.000 2.921 46 T HA 0.693 5.043 4.350 -0.000 0.000 0.297 46 T C -0.834 173.871 174.700 0.008 0.000 1.013 46 T CA -0.364 61.758 62.100 0.037 0.000 0.990 46 T CB 1.627 70.532 68.868 0.063 0.000 1.023 46 T HN 0.901 nan 8.240 nan 0.000 0.447 47 V N 3.211 123.135 119.914 0.017 0.000 2.680 47 V HA 0.782 4.902 4.120 -0.000 0.000 0.309 47 V C -0.370 175.734 176.094 0.015 0.000 1.052 47 V CA -0.932 61.367 62.300 -0.001 0.000 0.908 47 V CB 1.936 33.782 31.823 0.038 0.000 1.001 47 V HN 0.820 nan 8.190 nan 0.000 0.431 48 V N 2.338 122.256 119.914 0.006 0.000 2.531 48 V HA 0.767 4.887 4.120 -0.000 0.000 0.301 48 V C -0.931 175.152 176.094 -0.018 0.000 1.034 48 V CA -0.640 61.665 62.300 0.007 0.000 0.865 48 V CB 1.519 33.362 31.823 0.034 0.000 0.995 48 V HN 0.585 nan 8.190 nan 0.000 0.424 49 I N 3.603 124.156 120.570 -0.030 0.000 2.493 49 I HA 0.826 4.996 4.170 -0.000 0.000 0.298 49 I C 0.209 176.277 176.117 -0.082 0.000 0.998 49 I CA 0.143 61.405 61.300 -0.064 0.000 1.137 49 I CB 2.052 40.010 38.000 -0.070 0.000 1.310 49 I HN 0.927 nan 8.210 nan 0.000 0.445 50 S N 4.200 119.834 115.700 -0.111 0.000 2.536 50 S HA 0.517 4.987 4.470 -0.000 0.000 0.271 50 S C -1.060 173.443 174.600 -0.161 0.000 1.134 50 S CA -0.732 57.400 58.200 -0.113 0.000 0.897 50 S CB 1.076 64.234 63.200 -0.070 0.000 1.094 50 S HN 0.555 nan 8.310 nan 0.000 0.473 51 Q N 1.975 121.676 119.800 -0.165 0.000 2.417 51 Q HA 0.335 4.675 4.340 -0.000 0.000 0.241 51 Q C -0.582 175.354 176.000 -0.107 0.000 1.008 51 Q CA 0.036 55.736 55.803 -0.171 0.000 0.901 51 Q CB 0.685 29.366 28.738 -0.095 0.000 1.259 51 Q HN 0.499 nan 8.270 nan 0.000 0.489 52 K N 1.512 121.869 120.400 -0.072 0.000 2.507 52 K HA 0.284 4.604 4.320 -0.000 0.000 0.252 52 K C -1.471 175.133 176.600 0.007 0.000 0.943 52 K CA -0.460 55.816 56.287 -0.018 0.000 0.808 52 K CB 0.859 33.352 32.500 -0.012 0.000 1.142 52 K HN 0.348 nan 8.250 nan 0.000 0.426 53 K N 3.691 124.102 120.400 0.019 0.000 2.575 53 K HA 0.277 4.597 4.320 -0.000 0.000 0.236 53 K C -1.068 175.555 176.600 0.038 0.000 0.976 53 K CA -0.743 55.561 56.287 0.028 0.000 0.985 53 K CB 1.933 34.444 32.500 0.018 0.000 1.198 53 K HN 0.208 nan 8.250 nan 0.000 0.464 54 V N 4.587 124.523 119.914 0.036 0.000 2.220 54 V HA 0.118 4.238 4.120 -0.000 0.000 0.265 54 V C -0.971 175.139 176.094 0.027 0.000 1.078 54 V CA -1.040 61.281 62.300 0.034 0.000 0.872 54 V CB 0.412 32.252 31.823 0.030 0.000 1.121 54 V HN 0.693 nan 8.190 nan 0.000 0.460 55 P HA -0.035 nan 4.420 nan 0.000 0.217 55 P C 0.424 177.734 177.300 0.017 0.000 1.154 55 P CA 0.545 63.658 63.100 0.021 0.000 0.841 55 P CB 0.450 32.162 31.700 0.020 0.000 0.788 56 D N 0.750 121.161 120.400 0.018 0.000 2.458 56 D HA -0.009 4.631 4.640 -0.000 0.000 0.243 56 D C 1.052 177.359 176.300 0.013 0.000 1.146 56 D CA 0.232 54.241 54.000 0.014 0.000 0.877 56 D CB 1.033 41.842 40.800 0.015 0.000 1.176 56 D HN 0.039 nan 8.370 nan 0.000 0.461 57 K N 2.945 123.351 120.400 0.010 0.000 2.296 57 K HA 0.035 4.355 4.320 -0.000 0.000 0.200 57 K C 1.709 178.314 176.600 0.007 0.000 1.048 57 K CA 0.393 56.685 56.287 0.009 0.000 0.966 57 K CB 0.280 32.785 32.500 0.008 0.000 0.754 57 K HN 0.451 nan 8.250 nan 0.000 0.466 58 L N 1.250 122.477 121.223 0.007 0.000 2.552 58 L HA 0.031 4.371 4.340 -0.000 0.000 0.227 58 L C 0.864 177.737 176.870 0.005 0.000 1.146 58 L CA 0.154 54.997 54.840 0.006 0.000 0.858 58 L CB -0.244 41.819 42.059 0.005 0.000 0.969 58 L HN 0.096 nan 8.230 nan 0.000 0.451 59 L N 0.122 121.349 121.223 0.007 0.000 2.418 59 L HA 0.125 4.465 4.340 -0.000 0.000 0.265 59 L C 0.244 177.116 176.870 0.003 0.000 1.143 59 L CA -0.277 54.567 54.840 0.006 0.000 0.809 59 L CB 0.677 42.741 42.059 0.009 0.000 1.124 59 L HN -0.082 nan 8.230 nan 0.000 0.456 60 D N 3.186 123.586 120.400 -0.000 0.000 2.479 60 D HA 0.189 4.829 4.640 -0.000 0.000 0.218 60 D C -1.718 174.580 176.300 -0.004 0.000 1.131 60 D CA -2.132 51.866 54.000 -0.002 0.000 0.916 60 D CB 1.365 42.162 40.800 -0.005 0.000 1.022 60 D HN 0.138 nan 8.370 nan 0.000 0.515 61 P HA -0.212 nan 4.420 nan 0.000 0.219 61 P C 1.251 178.546 177.300 -0.009 0.000 1.151 61 P CA 1.718 64.819 63.100 0.000 0.000 0.850 61 P CB 0.048 31.751 31.700 0.004 0.000 0.784 62 T N -5.135 109.412 114.554 -0.012 0.000 3.035 62 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 62 T C 1.425 176.106 174.700 -0.032 0.000 1.109 62 T CA 1.502 63.590 62.100 -0.019 0.000 1.119 62 T CB -1.359 67.501 68.868 -0.014 0.000 0.900 62 T HN 0.224 nan 8.240 nan 0.000 0.503 63 T N -0.510 114.025 114.554 -0.031 0.000 3.163 63 T HA 0.416 4.766 4.350 -0.000 0.000 0.252 63 T C 0.187 174.847 174.700 -0.066 0.000 1.056 63 T CA -0.524 61.550 62.100 -0.044 0.000 0.947 63 T CB -0.267 68.582 68.868 -0.031 0.000 1.016 63 T HN 0.189 nan 8.240 nan 0.000 0.554 64 V N 1.836 121.714 119.914 -0.061 0.000 2.334 64 V HA 0.733 4.853 4.120 -0.000 0.000 0.281 64 V C -0.200 175.836 176.094 -0.097 0.000 1.016 64 V CA -0.402 61.855 62.300 -0.071 0.000 0.832 64 V CB 0.933 32.753 31.823 -0.005 0.000 0.999 64 V HN 0.511 nan 8.190 nan 0.000 0.439 65 S N 3.679 119.245 115.700 -0.224 0.000 2.552 65 S HA 0.632 5.102 4.470 -0.000 0.000 0.272 65 S C -1.154 173.144 174.600 -0.502 0.000 1.150 65 S CA -0.341 57.711 58.200 -0.246 0.000 0.849 65 S CB 1.381 64.412 63.200 -0.283 0.000 1.113 65 S HN 0.514 nan 8.310 nan 0.000 0.458 66 Y N 2.010 122.138 120.300 -0.286 0.000 2.707 66 Y HA 0.534 5.084 4.550 -0.000 0.000 0.249 66 Y C 0.005 175.735 175.900 -0.283 0.000 1.166 66 Y CA -0.218 57.748 58.100 -0.224 0.000 1.184 66 Y CB 0.642 39.077 38.460 -0.042 0.000 1.240 66 Y HN 0.430 nan 8.280 nan 0.000 0.547 67 I N 0.790 121.135 120.570 -0.374 0.000 2.378 67 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 67 I C -1.041 174.814 176.117 -0.436 0.000 0.992 67 I CA -0.596 60.587 61.300 -0.195 0.000 1.154 67 I CB 1.377 39.358 38.000 -0.033 0.000 1.315 67 I HN -0.117 nan 8.210 nan 0.000 0.448 68 F N 3.876 123.828 119.950 0.004 0.000 2.561 68 F HA 0.428 4.955 4.527 -0.000 0.000 0.321 68 F C -0.113 175.677 175.800 -0.017 0.000 1.065 68 F CA -0.726 57.272 58.000 -0.004 0.000 0.934 68 F CB 1.606 40.576 39.000 -0.051 0.000 1.215 68 F HN 0.269 nan 8.300 nan 0.000 0.471 69 C N 4.229 123.669 119.300 0.233 0.000 2.206 69 C HA 0.352 4.812 4.460 -0.000 0.000 0.324 69 C C 1.804 176.852 174.990 0.096 0.000 1.120 69 C CA -0.694 58.423 59.018 0.166 0.000 1.546 69 C CB -1.141 26.750 27.740 0.253 0.000 2.023 69 C HN 0.653 nan 8.230 nan 0.000 0.448 70 I N 2.028 122.603 120.570 0.008 0.000 2.286 70 I HA -0.012 4.158 4.170 -0.000 0.000 0.245 70 I C 1.405 177.531 176.117 0.016 0.000 1.104 70 I CA 1.290 62.600 61.300 0.018 0.000 1.397 70 I CB -0.801 37.208 38.000 0.015 0.000 1.072 70 I HN 0.738 nan 8.210 nan 0.000 0.417 71 S N -0.553 115.154 115.700 0.012 0.000 2.672 71 S HA 0.406 4.876 4.470 -0.000 0.000 0.271 71 S C 0.465 175.107 174.600 0.070 0.000 1.171 71 S CA -0.786 57.432 58.200 0.030 0.000 0.817 71 S CB 2.349 65.548 63.200 -0.001 0.000 1.150 71 S HN 0.019 nan 8.310 nan 0.000 0.478 72 R N 0.754 121.300 120.500 0.077 0.000 2.139 72 R HA -0.077 4.263 4.340 -0.000 0.000 0.243 72 R C 1.825 178.205 176.300 0.134 0.000 1.145 72 R CA 2.935 59.099 56.100 0.107 0.000 0.976 72 R CB -1.141 29.210 30.300 0.084 0.000 0.866 72 R HN 0.899 nan 8.270 nan 0.000 0.449 73 T N -3.556 111.053 114.554 0.091 0.000 2.978 73 T HA 0.318 4.668 4.350 -0.000 0.000 0.248 73 T C 0.467 175.192 174.700 0.042 0.000 1.018 73 T CA -0.349 61.807 62.100 0.093 0.000 1.026 73 T CB 0.183 69.086 68.868 0.060 0.000 1.032 73 T HN -0.033 nan 8.240 nan 0.000 0.485 74 I N 2.356 122.901 120.570 -0.041 0.000 2.365 74 I HA 0.618 4.788 4.170 -0.000 0.000 0.291 74 I C 0.713 176.578 176.117 -0.420 0.000 1.004 74 I CA -0.392 60.823 61.300 -0.141 0.000 1.311 74 I CB 1.303 39.256 38.000 -0.079 0.000 1.401 74 I HN 0.326 nan 8.210 nan 0.000 0.491 75 G N 6.301 114.616 108.800 -0.809 0.000 2.452 75 G HA2 0.698 4.658 3.960 -0.000 0.000 0.324 75 G HA3 0.698 4.658 3.960 -0.000 0.000 0.324 75 G C -1.181 173.342 174.900 -0.628 0.000 1.214 75 G CA -0.629 43.499 45.100 -1.621 0.000 0.947 75 G HN 0.506 nan 8.290 nan 0.000 0.478 76 M N 3.177 122.550 119.600 -0.378 0.000 2.263 76 M HA 0.574 5.054 4.480 -0.000 0.000 0.295 76 M C -1.667 174.593 176.300 -0.068 0.000 1.028 76 M CA -0.856 54.275 55.300 -0.282 0.000 0.921 76 M CB 2.143 34.541 32.600 -0.336 0.000 1.601 76 M HN 0.440 nan 8.290 nan 0.000 0.440 77 V N 6.077 125.924 119.914 -0.112 0.000 2.483 77 V HA 0.733 4.853 4.120 -0.000 0.000 0.295 77 V C -1.216 174.879 176.094 0.001 0.000 1.035 77 V CA -0.342 61.966 62.300 0.013 0.000 0.896 77 V CB 2.047 33.865 31.823 -0.008 0.000 0.986 77 V HN 0.726 nan 8.190 nan 0.000 0.447 78 V N 5.682 125.685 119.914 0.148 0.000 2.495 78 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 78 V C -0.375 175.788 176.094 0.115 0.000 1.031 78 V CA -0.762 61.616 62.300 0.130 0.000 0.871 78 V CB 1.886 33.856 31.823 0.246 0.000 0.988 78 V HN 0.949 nan 8.190 nan 0.000 0.432 79 N N 3.167 121.882 118.700 0.026 0.000 2.546 79 N HA 0.736 5.476 4.740 -0.000 0.000 0.238 79 N C 0.110 175.623 175.510 0.004 0.000 0.984 79 N CA 0.285 53.321 53.050 -0.023 0.000 0.935 79 N CB 1.556 40.024 38.487 -0.031 0.000 1.122 79 N HN 1.140 nan 8.380 nan 0.000 0.510 80 G N 1.839 110.651 108.800 0.020 0.000 2.337 80 G HA2 0.096 4.056 3.960 -0.000 0.000 0.298 80 G HA3 0.096 4.056 3.960 -0.000 0.000 0.298 80 G C -3.221 171.772 174.900 0.156 0.000 1.335 80 G CA -0.998 44.135 45.100 0.056 0.000 0.875 80 G HN 0.154 nan 8.290 nan 0.000 0.579 81 P HA 0.179 nan 4.420 nan 0.000 0.264 81 P C 1.046 178.465 177.300 0.198 0.000 1.183 81 P CA -0.343 62.852 63.100 0.159 0.000 0.763 81 P CB 0.739 32.486 31.700 0.078 0.000 0.807 82 I N 7.031 127.723 120.570 0.204 0.000 2.286 82 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 82 I C -0.820 175.313 176.117 0.026 0.000 1.115 82 I CA 1.514 62.849 61.300 0.057 0.000 1.392 82 I CB -1.328 36.616 38.000 -0.093 0.000 1.065 82 I HN 0.437 nan 8.210 nan 0.000 0.418 83 P HA -0.149 nan 4.420 nan 0.000 0.216 83 P C 1.003 178.290 177.300 -0.022 0.000 1.153 83 P CA 1.653 64.750 63.100 -0.005 0.000 0.848 83 P CB -0.065 31.632 31.700 -0.005 0.000 0.787 84 D N -0.051 120.343 120.400 -0.010 0.000 2.149 84 D HA -0.033 4.607 4.640 -0.000 0.000 0.201 84 D C 2.233 178.503 176.300 -0.049 0.000 0.972 84 D CA 1.368 55.348 54.000 -0.033 0.000 0.835 84 D CB -0.827 39.960 40.800 -0.022 0.000 0.966 84 D HN 0.067 nan 8.370 nan 0.000 0.476 85 A N 0.812 123.624 122.820 -0.012 0.000 1.908 85 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 85 A C 2.148 179.578 177.584 -0.256 0.000 1.181 85 A CA 1.377 53.385 52.037 -0.048 0.000 0.627 85 A CB -0.431 18.658 19.000 0.148 0.000 0.818 85 A HN 0.123 nan 8.150 nan 0.000 0.445 86 R N -0.825 119.580 120.500 -0.159 0.000 2.115 86 R HA -0.113 4.227 4.340 -0.000 0.000 0.230 86 R C 2.185 178.364 176.300 -0.201 0.000 1.111 86 R CA 1.351 57.324 56.100 -0.212 0.000 0.976 86 R CB -0.421 29.853 30.300 -0.042 0.000 0.870 86 R HN 0.830 nan 8.270 nan 0.000 0.445 87 N N 0.599 119.216 118.700 -0.138 0.000 2.084 87 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 87 N C 1.804 177.239 175.510 -0.124 0.000 1.030 87 N CA 1.280 54.264 53.050 -0.110 0.000 0.849 87 N CB -0.033 38.399 38.487 -0.091 0.000 1.012 87 N HN 0.173 nan 8.380 nan 0.000 0.423 88 A N 0.690 123.424 122.820 -0.143 0.000 1.877 88 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 88 A C 2.405 179.879 177.584 -0.184 0.000 1.186 88 A CA 1.768 53.733 52.037 -0.119 0.000 0.620 88 A CB -1.321 17.615 19.000 -0.105 0.000 0.822 88 A HN 0.528 nan 8.150 nan 0.000 0.443 89 A N -0.308 122.274 122.820 -0.397 0.000 1.851 89 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 89 A C 2.147 179.594 177.584 -0.228 0.000 1.195 89 A CA 1.922 53.663 52.037 -0.493 0.000 0.622 89 A CB -0.850 17.466 19.000 -1.140 0.000 0.831 89 A HN 0.784 nan 8.150 nan 0.000 0.444 90 L N -0.291 120.820 121.223 -0.186 0.000 2.013 90 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 90 L C 2.409 179.241 176.870 -0.063 0.000 1.073 90 L CA 2.733 57.517 54.840 -0.093 0.000 0.753 90 L CB -0.790 41.225 42.059 -0.074 0.000 0.890 90 L HN 0.436 nan 8.230 nan 0.000 0.432 91 R N 0.098 120.561 120.500 -0.061 0.000 2.080 91 R HA -0.088 4.252 4.340 -0.000 0.000 0.236 91 R C 2.190 178.472 176.300 -0.030 0.000 1.137 91 R CA 1.923 58.004 56.100 -0.033 0.000 0.943 91 R CB -1.148 29.143 30.300 -0.015 0.000 0.846 91 R HN 0.498 nan 8.270 nan 0.000 0.431 92 A N 0.624 123.427 122.820 -0.027 0.000 1.940 92 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 92 A C 2.061 179.627 177.584 -0.030 0.000 1.176 92 A CA 1.889 53.913 52.037 -0.021 0.000 0.631 92 A CB -0.467 18.581 19.000 0.080 0.000 0.814 92 A HN 0.418 nan 8.150 nan 0.000 0.446 93 K N -0.453 119.933 120.400 -0.024 0.000 2.057 93 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 93 K C 2.343 178.936 176.600 -0.012 0.000 1.049 93 K CA 1.140 57.419 56.287 -0.013 0.000 0.931 93 K CB -0.317 32.178 32.500 -0.007 0.000 0.714 93 K HN 0.454 nan 8.250 nan 0.000 0.440 94 A N 1.670 124.481 122.820 -0.016 0.000 1.873 94 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 94 A C 1.931 179.516 177.584 0.001 0.000 1.186 94 A CA 1.382 53.413 52.037 -0.010 0.000 0.616 94 A CB -0.304 18.688 19.000 -0.015 0.000 0.823 94 A HN 0.171 nan 8.150 nan 0.000 0.442 95 E N 0.024 120.219 120.200 -0.008 0.000 2.118 95 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 95 E C 2.254 178.868 176.600 0.025 0.000 0.992 95 E CA 1.264 57.666 56.400 0.003 0.000 0.804 95 E CB -0.480 29.194 29.700 -0.042 0.000 0.741 95 E HN 0.601 nan 8.360 nan 0.000 0.458 96 A N 1.324 124.135 122.820 -0.016 0.000 1.897 96 A HA 0.066 4.385 4.320 -0.000 0.000 0.215 96 A C 2.422 180.037 177.584 0.052 0.000 1.181 96 A CA 1.564 53.588 52.037 -0.022 0.000 0.620 96 A CB -0.448 18.513 19.000 -0.065 0.000 0.821 96 A HN 0.255 nan 8.150 nan 0.000 0.443 97 A N -0.134 122.710 122.820 0.041 0.000 1.877 97 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 97 A C 2.068 179.706 177.584 0.090 0.000 1.186 97 A CA 1.845 53.913 52.037 0.052 0.000 0.620 97 A CB -0.624 18.386 19.000 0.017 0.000 0.822 97 A HN 0.643 nan 8.150 nan 0.000 0.443 98 E N -1.275 118.974 120.200 0.082 0.000 2.058 98 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 98 E C 1.842 178.527 176.600 0.141 0.000 0.997 98 E CA 1.478 57.939 56.400 0.102 0.000 0.801 98 E CB -0.299 29.440 29.700 0.065 0.000 0.746 98 E HN 0.555 nan 8.360 nan 0.000 0.450 99 F N 1.824 121.781 119.950 0.012 0.000 2.120 99 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 99 F C 2.498 178.292 175.800 -0.009 0.000 1.095 99 F CA 2.092 60.117 58.000 0.042 0.000 1.249 99 F CB -0.279 38.716 39.000 -0.009 0.000 0.995 99 F HN -0.032 nan 8.300 nan 0.000 0.480 100 R N -0.344 120.330 120.500 0.290 0.000 2.073 100 R HA -0.249 4.091 4.340 -0.000 0.000 0.234 100 R C 2.210 178.545 176.300 0.058 0.000 1.134 100 R CA 2.180 58.382 56.100 0.171 0.000 0.952 100 R CB -1.727 28.662 30.300 0.149 0.000 0.850 100 R HN 0.482 nan 8.270 nan 0.000 0.433 101 Y N 1.081 121.351 120.300 -0.050 0.000 2.165 101 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 101 Y C 1.577 177.367 175.900 -0.184 0.000 1.155 101 Y CA 2.154 60.199 58.100 -0.091 0.000 1.164 101 Y CB -0.037 38.375 38.460 -0.080 0.000 0.978 101 Y HN 0.077 nan 8.280 nan 0.000 0.513 102 K N -1.424 118.709 120.400 -0.446 0.000 2.044 102 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 102 K C 1.448 177.550 176.600 -0.830 0.000 1.049 102 K CA 1.592 57.416 56.287 -0.773 0.000 0.945 102 K CB -0.300 31.625 32.500 -0.957 0.000 0.724 102 K HN 0.315 nan 8.250 nan 0.000 0.440 103 Y N -0.401 119.652 120.300 -0.412 0.000 2.457 103 Y HA 0.205 4.755 4.550 -0.000 0.000 0.263 103 Y C 1.412 177.279 175.900 -0.055 0.000 1.164 103 Y CA 0.232 58.134 58.100 -0.330 0.000 1.274 103 Y CB 0.552 38.590 38.460 -0.705 0.000 1.097 103 Y HN 0.276 nan 8.280 nan 0.000 0.523 104 G N -0.025 108.783 108.800 0.012 0.000 2.184 104 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.264 104 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.264 104 G C -0.118 174.949 174.900 0.279 0.000 0.975 104 G CA 0.579 45.749 45.100 0.117 0.000 0.642 104 G HN 0.574 nan 8.290 nan 0.000 0.536 105 Y N -1.566 118.825 120.300 0.151 0.000 2.597 105 Y HA 0.682 5.232 4.550 -0.000 0.000 0.340 105 Y C -0.635 175.438 175.900 0.289 0.000 1.097 105 Y CA -1.757 56.452 58.100 0.183 0.000 1.037 105 Y CB 0.698 39.253 38.460 0.158 0.000 1.305 105 Y HN -0.041 nan 8.280 nan 0.000 0.463 106 D N 3.034 123.553 120.400 0.198 0.000 2.458 106 D HA 0.055 4.695 4.640 -0.000 0.000 0.243 106 D C -0.105 176.099 176.300 -0.161 0.000 1.146 106 D CA 0.420 54.451 54.000 0.052 0.000 0.877 106 D CB 0.891 41.731 40.800 0.067 0.000 1.176 106 D HN 0.801 nan 8.370 nan 0.000 0.461 107 M N 3.761 123.116 119.600 -0.409 0.000 2.269 107 M HA 0.126 4.606 4.480 -0.000 0.000 0.350 107 M C -2.349 173.602 176.300 -0.582 0.000 1.429 107 M CA -0.664 53.988 55.300 -1.080 0.000 1.063 107 M CB 0.607 32.549 32.600 -1.097 0.000 1.841 107 M HN 0.033 nan 8.290 nan 0.000 0.455 108 P HA 0.098 nan 4.420 nan 0.000 0.275 108 P C 0.168 177.259 177.300 -0.349 0.000 1.228 108 P CA -0.561 62.365 63.100 -0.291 0.000 0.786 108 P CB 0.865 32.450 31.700 -0.192 0.000 0.927 109 C N 2.881 122.036 119.300 -0.243 0.000 2.385 109 C HA -0.201 4.259 4.460 -0.000 0.000 0.275 109 C C 2.252 176.981 174.990 -0.435 0.000 1.207 109 C CA 2.118 60.993 59.018 -0.239 0.000 1.760 109 C CB -1.581 26.139 27.740 -0.034 0.000 2.051 109 C HN 0.715 nan 8.230 nan 0.000 0.467 110 D N 0.459 120.483 120.400 -0.625 0.000 2.144 110 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 110 D C 2.122 178.076 176.300 -0.578 0.000 0.984 110 D CA 1.721 55.136 54.000 -0.976 0.000 0.834 110 D CB -0.838 39.255 40.800 -1.179 0.000 0.955 110 D HN 0.462 nan 8.370 nan 0.000 0.465 111 V N 0.972 120.604 119.914 -0.470 0.000 2.358 111 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 111 V C 2.581 178.379 176.094 -0.492 0.000 1.047 111 V CA 1.164 63.215 62.300 -0.415 0.000 1.035 111 V CB -0.607 30.981 31.823 -0.392 0.000 0.658 111 V HN 0.150 nan 8.190 nan 0.000 0.452 112 L N 1.032 121.910 121.223 -0.575 0.000 2.141 112 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 112 L C 2.362 178.740 176.870 -0.820 0.000 1.094 112 L CA 2.211 56.667 54.840 -0.639 0.000 0.763 112 L CB -0.964 40.692 42.059 -0.671 0.000 0.908 112 L HN 0.196 nan 8.230 nan 0.000 0.437 113 A N -0.261 122.042 122.820 -0.862 0.000 1.855 113 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 113 A C 2.451 179.560 177.584 -0.793 0.000 1.191 113 A CA 1.853 53.426 52.037 -0.773 0.000 0.613 113 A CB -0.658 18.150 19.000 -0.320 0.000 0.829 113 A HN 0.503 nan 8.150 nan 0.000 0.442 114 K N -0.596 119.221 120.400 -0.972 0.000 2.044 114 K HA -0.273 4.047 4.320 -0.000 0.000 0.210 114 K C 2.297 178.583 176.600 -0.523 0.000 1.049 114 K CA 1.955 57.656 56.287 -0.978 0.000 0.927 114 K CB -0.189 31.950 32.500 -0.601 0.000 0.713 114 K HN 0.269 nan 8.250 nan 0.000 0.443 115 R N 0.487 120.744 120.500 -0.405 0.000 2.091 115 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 115 R C 2.128 178.282 176.300 -0.243 0.000 1.136 115 R CA 1.848 57.788 56.100 -0.266 0.000 0.959 115 R CB -0.358 29.811 30.300 -0.218 0.000 0.856 115 R HN 0.271 nan 8.270 nan 0.000 0.437 116 M N -0.209 119.219 119.600 -0.287 0.000 2.156 116 M HA 0.085 4.565 4.480 -0.000 0.000 0.264 116 M C 2.249 178.457 176.300 -0.154 0.000 1.067 116 M CA 1.715 56.911 55.300 -0.173 0.000 1.131 116 M CB -1.279 31.257 32.600 -0.108 0.000 1.368 116 M HN 0.316 nan 8.290 nan 0.000 0.416 117 A N 0.735 123.426 122.820 -0.215 0.000 1.908 117 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 117 A C 2.038 179.533 177.584 -0.149 0.000 1.181 117 A CA 2.094 54.042 52.037 -0.148 0.000 0.627 117 A CB -1.185 17.687 19.000 -0.214 0.000 0.818 117 A HN 0.644 nan 8.150 nan 0.000 0.445 118 N N -0.639 117.948 118.700 -0.188 0.000 2.120 118 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 118 N C 1.496 176.873 175.510 -0.222 0.000 1.024 118 N CA 1.009 53.963 53.050 -0.160 0.000 0.852 118 N CB -0.174 38.229 38.487 -0.140 0.000 1.003 118 N HN 0.262 nan 8.380 nan 0.000 0.424 119 L N 1.056 122.127 121.223 -0.253 0.000 2.042 119 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 119 L C 2.265 178.639 176.870 -0.825 0.000 1.076 119 L CA 1.537 56.142 54.840 -0.392 0.000 0.749 119 L CB -0.885 41.044 42.059 -0.216 0.000 0.893 119 L HN 0.058 nan 8.230 nan 0.000 0.432 120 S N -1.249 114.141 115.700 -0.517 0.000 2.355 120 S HA -0.212 4.258 4.470 -0.000 0.000 0.222 120 S C 1.831 176.209 174.600 -0.370 0.000 1.031 120 S CA 0.866 58.792 58.200 -0.456 0.000 0.993 120 S CB -0.275 62.861 63.200 -0.106 0.000 0.859 120 S HN 0.478 nan 8.310 nan 0.000 0.453 121 Q N 1.269 120.932 119.800 -0.227 0.000 2.173 121 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 121 Q C 2.009 177.912 176.000 -0.162 0.000 0.989 121 Q CA 1.452 57.180 55.803 -0.124 0.000 0.872 121 Q CB -0.472 28.224 28.738 -0.071 0.000 0.909 121 Q HN 0.528 nan 8.270 nan 0.000 0.420 122 I N 0.185 120.585 120.570 -0.282 0.000 2.142 122 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 122 I C 2.097 178.155 176.117 -0.099 0.000 1.078 122 I CA 1.336 62.513 61.300 -0.204 0.000 1.343 122 I CB -1.025 36.831 38.000 -0.241 0.000 1.046 122 I HN 0.189 nan 8.210 nan 0.000 0.405 123 Y N 1.008 121.275 120.300 -0.055 0.000 2.384 123 Y HA -0.178 4.372 4.550 -0.000 0.000 0.289 123 Y C 2.821 178.682 175.900 -0.066 0.000 1.152 123 Y CA 0.849 58.900 58.100 -0.083 0.000 1.258 123 Y CB -2.016 36.389 38.460 -0.093 0.000 0.979 123 Y HN 0.146 nan 8.280 nan 0.000 0.549 124 T N -0.787 113.789 114.554 0.038 0.000 2.904 124 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 124 T C 1.882 176.549 174.700 -0.054 0.000 1.059 124 T CA 1.444 63.538 62.100 -0.011 0.000 1.137 124 T CB 0.024 68.880 68.868 -0.020 0.000 0.879 124 T HN 0.440 nan 8.240 nan 0.000 0.467 125 Q N -0.382 119.399 119.800 -0.032 0.000 2.442 125 Q HA 0.184 4.524 4.340 -0.000 0.000 0.228 125 Q C 0.466 176.471 176.000 0.009 0.000 0.902 125 Q CA 0.014 55.796 55.803 -0.034 0.000 0.933 125 Q CB 0.588 29.317 28.738 -0.015 0.000 1.071 125 Q HN 0.219 nan 8.270 nan 0.000 0.562 126 R N 0.062 120.594 120.500 0.053 0.000 2.340 126 R HA 0.272 4.612 4.340 -0.000 0.000 0.300 126 R C 0.405 176.769 176.300 0.106 0.000 1.069 126 R CA 0.316 56.485 56.100 0.115 0.000 0.984 126 R CB 1.249 31.660 30.300 0.186 0.000 1.003 126 R HN 0.218 nan 8.270 nan 0.000 0.459 127 A N 3.355 126.255 122.820 0.133 0.000 2.014 127 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 127 A C 1.612 179.281 177.584 0.141 0.000 1.163 127 A CA 0.835 52.937 52.037 0.107 0.000 0.652 127 A CB -0.345 18.708 19.000 0.088 0.000 0.808 127 A HN 0.905 nan 8.150 nan 0.000 0.449 128 Y N -2.706 117.599 120.300 0.009 0.000 2.523 128 Y HA 0.440 4.990 4.550 -0.000 0.000 0.279 128 Y C 0.507 176.397 175.900 -0.016 0.000 1.139 128 Y CA -0.482 57.615 58.100 -0.005 0.000 1.296 128 Y CB 0.059 38.515 38.460 -0.007 0.000 1.045 128 Y HN 0.036 nan 8.280 nan 0.000 0.538 129 M N 3.579 122.877 119.600 -0.505 0.000 2.209 129 M HA 0.296 4.776 4.480 -0.000 0.000 0.355 129 M C -0.184 175.971 176.300 -0.242 0.000 1.171 129 M CA -0.591 54.396 55.300 -0.521 0.000 1.069 129 M CB 1.412 33.774 32.600 -0.396 0.000 1.622 129 M HN 0.401 nan 8.290 nan 0.000 0.459 130 R N 3.091 123.432 120.500 -0.267 0.000 2.500 130 R HA 0.758 5.098 4.340 -0.000 0.000 0.277 130 R C -2.771 173.437 176.300 -0.155 0.000 1.026 130 R CA -1.429 54.584 56.100 -0.144 0.000 1.058 130 R CB 0.062 30.293 30.300 -0.116 0.000 1.078 130 R HN 0.255 nan 8.270 nan 0.000 0.509 131 P HA 0.090 nan 4.420 nan 0.000 0.274 131 P C -0.827 176.453 177.300 -0.034 0.000 1.256 131 P CA -0.430 62.698 63.100 0.047 0.000 0.795 131 P CB 0.531 32.268 31.700 0.061 0.000 1.038 132 L N 0.632 121.856 121.223 0.001 0.000 2.289 132 L HA 0.416 4.756 4.340 -0.000 0.000 0.285 132 L C 1.342 178.189 176.870 -0.038 0.000 1.049 132 L CA -0.468 54.350 54.840 -0.037 0.000 0.804 132 L CB 0.920 42.968 42.059 -0.018 0.000 1.195 132 L HN 0.485 nan 8.230 nan 0.000 0.428 133 G N 3.693 112.474 108.800 -0.030 0.000 3.197 133 G HA2 0.395 4.355 3.960 -0.000 0.000 0.257 133 G HA3 0.395 4.355 3.960 -0.000 0.000 0.257 133 G C -0.188 174.692 174.900 -0.033 0.000 0.835 133 G CA -0.001 45.082 45.100 -0.028 0.000 2.001 133 G HN 0.408 nan 8.290 nan 0.000 0.625 134 V N -1.416 118.459 119.914 -0.066 0.000 3.147 134 V HA 0.710 4.830 4.120 -0.000 0.000 0.306 134 V C -0.773 175.272 176.094 -0.081 0.000 1.209 134 V CA -1.532 60.739 62.300 -0.047 0.000 1.023 134 V CB 2.137 33.949 31.823 -0.018 0.000 1.059 134 V HN 0.131 nan 8.190 nan 0.000 0.435 135 I N 3.095 123.635 120.570 -0.050 0.000 2.439 135 I HA 0.471 4.641 4.170 -0.000 0.000 0.285 135 I C -0.887 175.204 176.117 -0.043 0.000 1.021 135 I CA -0.474 60.806 61.300 -0.033 0.000 1.091 135 I CB 1.843 39.843 38.000 0.000 0.000 1.242 135 I HN 0.493 nan 8.210 nan 0.000 0.439 136 L N 5.998 127.189 121.223 -0.053 0.000 2.275 136 L HA 0.480 4.820 4.340 -0.000 0.000 0.288 136 L C -0.095 176.614 176.870 -0.268 0.000 1.046 136 L CA -0.370 54.331 54.840 -0.231 0.000 0.805 136 L CB 1.216 43.099 42.059 -0.292 0.000 1.193 136 L HN 0.498 nan 8.230 nan 0.000 0.426 137 T N 3.238 117.581 114.554 -0.353 0.000 2.770 137 T HA 0.507 4.857 4.350 -0.000 0.000 0.297 137 T C -0.398 174.096 174.700 -0.342 0.000 0.997 137 T CA -0.250 61.724 62.100 -0.210 0.000 0.949 137 T CB 0.129 68.923 68.868 -0.124 0.000 0.941 137 T HN 0.098 nan 8.240 nan 0.000 0.457 138 F N 2.866 122.847 119.950 0.051 0.000 2.404 138 F HA 0.641 5.168 4.527 -0.000 0.000 0.339 138 F C 0.510 176.333 175.800 0.038 0.000 1.105 138 F CA -0.868 57.136 58.000 0.007 0.000 1.087 138 F CB 1.355 40.359 39.000 0.007 0.000 1.143 138 F HN 0.320 nan 8.300 nan 0.000 0.491 139 V N -0.125 119.859 119.914 0.116 0.000 3.049 139 V HA 0.974 5.094 4.120 -0.000 0.000 0.309 139 V C -0.676 175.451 176.094 0.056 0.000 1.148 139 V CA -0.623 61.736 62.300 0.097 0.000 0.990 139 V CB 1.426 33.291 31.823 0.069 0.000 1.039 139 V HN 0.990 nan 8.190 nan 0.000 0.430 140 S N 1.278 117.038 115.700 0.100 0.000 2.654 140 S HA 0.639 5.109 4.470 -0.000 0.000 0.267 140 S C -1.389 173.269 174.600 0.097 0.000 1.151 140 S CA -0.176 58.078 58.200 0.091 0.000 0.873 140 S CB 1.364 64.597 63.200 0.055 0.000 1.181 140 S HN 1.760 nan 8.310 nan 0.000 0.489 141 V N 1.917 121.883 119.914 0.087 0.000 2.315 141 V HA 0.405 4.525 4.120 -0.000 0.000 0.265 141 V C -0.326 175.810 176.094 0.071 0.000 1.019 141 V CA -0.377 61.972 62.300 0.081 0.000 0.824 141 V CB -0.008 31.863 31.823 0.080 0.000 1.072 141 V HN 0.930 nan 8.190 nan 0.000 0.448 142 D N 2.473 122.914 120.400 0.069 0.000 2.525 142 D HA -0.052 4.588 4.640 -0.000 0.000 0.235 142 D C 1.437 177.770 176.300 0.054 0.000 1.137 142 D CA 0.243 54.274 54.000 0.053 0.000 0.868 142 D CB 0.924 41.753 40.800 0.049 0.000 1.180 142 D HN 0.781 nan 8.370 nan 0.000 0.465 143 E N 3.880 124.113 120.200 0.054 0.000 2.428 143 E HA -0.099 4.251 4.350 -0.000 0.000 0.199 143 E C 1.357 177.980 176.600 0.038 0.000 1.172 143 E CA 0.006 56.437 56.400 0.050 0.000 0.941 143 E CB -0.488 29.247 29.700 0.058 0.000 1.001 143 E HN 0.604 nan 8.360 nan 0.000 0.501 144 L N 0.645 121.897 121.223 0.048 0.000 2.754 144 L HA -0.353 3.987 4.340 -0.000 0.000 0.226 144 L C 1.395 178.308 176.870 0.071 0.000 1.185 144 L CA 1.180 56.059 54.840 0.065 0.000 0.805 144 L CB -2.085 40.030 42.059 0.094 0.000 0.922 144 L HN 0.651 nan 8.230 nan 0.000 0.451 145 G N -1.052 107.786 108.800 0.064 0.000 2.645 145 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.239 145 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.239 145 G C -2.432 172.515 174.900 0.079 0.000 1.331 145 G CA -0.547 44.592 45.100 0.064 0.000 0.890 145 G HN 0.172 nan 8.290 nan 0.000 0.572 146 P HA 0.331 nan 4.420 nan 0.000 0.260 146 P C -0.357 177.002 177.300 0.097 0.000 1.172 146 P CA 0.774 63.919 63.100 0.076 0.000 0.760 146 P CB 0.695 32.428 31.700 0.054 0.000 0.773 147 S N 3.001 118.781 115.700 0.132 0.000 2.541 147 S HA 0.643 5.113 4.470 -0.000 0.000 0.280 147 S C -0.468 174.252 174.600 0.200 0.000 1.112 147 S CA -0.566 57.757 58.200 0.205 0.000 0.925 147 S CB 1.079 64.496 63.200 0.362 0.000 1.067 147 S HN 0.237 nan 8.310 nan 0.000 0.479 148 I N 2.850 123.479 120.570 0.098 0.000 2.478 148 I HA 0.431 4.601 4.170 -0.000 0.000 0.287 148 I C -1.734 174.372 176.117 -0.019 0.000 1.042 148 I CA -0.552 60.807 61.300 0.099 0.000 1.067 148 I CB 1.456 39.483 38.000 0.045 0.000 1.233 148 I HN 0.606 nan 8.210 nan 0.000 0.431 149 Y N 4.994 125.453 120.300 0.266 0.000 2.386 149 Y HA 0.472 5.022 4.550 -0.000 0.000 0.334 149 Y C -0.272 175.867 175.900 0.398 0.000 1.002 149 Y CA -0.742 57.569 58.100 0.352 0.000 1.068 149 Y CB 2.367 41.011 38.460 0.307 0.000 1.203 149 Y HN 0.414 nan 8.280 nan 0.000 0.443 150 K N 1.733 122.453 120.400 0.532 0.000 2.318 150 K HA 0.770 5.090 4.320 -0.000 0.000 0.249 150 K C -0.941 175.921 176.600 0.437 0.000 0.942 150 K CA -0.571 55.947 56.287 0.385 0.000 0.808 150 K CB 1.671 34.285 32.500 0.189 0.000 1.189 150 K HN 0.726 nan 8.250 nan 0.000 0.428 151 T N -0.348 114.410 114.554 0.339 0.000 2.906 151 T HA 0.528 4.878 4.350 -0.000 0.000 0.295 151 T C -0.966 173.857 174.700 0.205 0.000 1.061 151 T CA -0.862 61.423 62.100 0.309 0.000 1.000 151 T CB 1.519 70.546 68.868 0.264 0.000 1.103 151 T HN 0.650 nan 8.240 nan 0.000 0.486 152 D N 0.671 121.190 120.400 0.199 0.000 2.497 152 D HA 0.528 5.168 4.640 -0.000 0.000 0.243 152 D C -2.325 173.906 176.300 -0.115 0.000 1.039 152 D CA -2.359 51.641 54.000 0.001 0.000 1.052 152 D CB 0.439 41.305 40.800 0.111 0.000 1.344 152 D HN 0.234 nan 8.370 nan 0.000 0.553 153 P HA 0.020 nan 4.420 nan 0.000 0.226 153 P C 0.723 177.993 177.300 -0.050 0.000 1.146 153 P CA 1.317 64.261 63.100 -0.260 0.000 0.773 153 P CB 0.061 31.498 31.700 -0.439 0.000 0.772 154 A N -0.966 121.902 122.820 0.080 0.000 2.132 154 A HA 0.432 4.752 4.320 -0.000 0.000 0.213 154 A C 1.741 179.426 177.584 0.168 0.000 1.154 154 A CA 0.911 53.084 52.037 0.226 0.000 0.753 154 A CB -0.952 18.292 19.000 0.407 0.000 0.826 154 A HN 0.239 nan 8.150 nan 0.000 0.469 155 G N -2.460 106.430 108.800 0.150 0.000 2.144 155 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 155 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 155 G C 0.023 175.054 174.900 0.218 0.000 0.988 155 G CA 0.247 45.415 45.100 0.112 0.000 0.659 155 G HN 0.843 nan 8.290 nan 0.000 0.522 156 Y N 0.727 121.133 120.300 0.175 0.000 2.316 156 Y HA 0.673 5.223 4.550 -0.000 0.000 0.324 156 Y C 0.094 176.190 175.900 0.326 0.000 1.267 156 Y CA -0.348 57.884 58.100 0.220 0.000 1.311 156 Y CB 0.870 39.447 38.460 0.195 0.000 1.267 156 Y HN 0.905 nan 8.280 nan 0.000 0.516 157 Y N 2.671 122.517 120.300 -0.755 0.000 2.662 157 Y HA 0.620 5.170 4.550 -0.000 0.000 0.334 157 Y C -2.330 173.217 175.900 -0.588 0.000 1.185 157 Y CA -1.339 56.524 58.100 -0.396 0.000 1.074 157 Y CB 0.575 38.989 38.460 -0.077 0.000 1.330 157 Y HN 0.764 nan 8.280 nan 0.000 0.458 158 V N 1.095 120.703 119.914 -0.511 0.000 3.300 158 V HA 0.841 4.961 4.120 -0.000 0.000 0.289 158 V C -0.659 175.205 176.094 -0.384 0.000 1.533 158 V CA -0.144 61.776 62.300 -0.634 0.000 1.059 158 V CB 1.994 33.445 31.823 -0.620 0.000 1.161 158 V HN 1.620 nan 8.190 nan 0.000 0.462 159 G N 1.450 109.905 108.800 -0.576 0.000 2.425 159 G HA2 0.668 4.628 3.960 -0.000 0.000 0.302 159 G HA3 0.668 4.628 3.960 -0.000 0.000 0.302 159 G C -1.793 172.745 174.900 -0.603 0.000 1.159 159 G CA -0.216 44.341 45.100 -0.904 0.000 0.865 159 G HN 0.640 nan 8.290 nan 0.000 0.515 160 Y N -0.748 119.343 120.300 -0.349 0.000 2.602 160 Y HA 0.396 4.946 4.550 -0.000 0.000 0.342 160 Y C 1.337 177.158 175.900 -0.131 0.000 1.029 160 Y CA -1.060 56.941 58.100 -0.165 0.000 1.080 160 Y CB 2.495 40.902 38.460 -0.089 0.000 1.284 160 Y HN 0.502 nan 8.280 nan 0.000 0.485 161 K N 1.122 121.583 120.400 0.102 0.000 2.116 161 K HA 0.431 4.751 4.320 -0.000 0.000 0.203 161 K C 0.022 176.649 176.600 0.046 0.000 1.052 161 K CA 1.119 57.433 56.287 0.045 0.000 0.952 161 K CB 0.276 32.801 32.500 0.041 0.000 0.729 161 K HN 0.594 nan 8.250 nan 0.000 0.446 162 A N 0.085 122.953 122.820 0.080 0.000 2.601 162 A HA 0.576 4.896 4.320 -0.000 0.000 0.291 162 A C -1.138 176.444 177.584 -0.004 0.000 1.075 162 A CA -0.566 51.487 52.037 0.028 0.000 0.671 162 A CB 1.969 20.980 19.000 0.018 0.000 1.277 162 A HN -0.062 nan 8.150 nan 0.000 0.417 163 T N -1.068 113.423 114.554 -0.104 0.000 2.802 163 T HA 0.786 5.136 4.350 -0.000 0.000 0.311 163 T C -1.458 173.150 174.700 -0.154 0.000 1.405 163 T CA 0.410 62.364 62.100 -0.243 0.000 1.016 163 T CB 1.507 69.945 68.868 -0.718 0.000 1.352 163 T HN 2.359 nan 8.240 nan 0.000 0.498 164 A N 1.570 124.308 122.820 -0.138 0.000 2.475 164 A HA 0.869 5.189 4.320 -0.000 0.000 0.301 164 A C -0.784 176.760 177.584 -0.066 0.000 1.059 164 A CA -0.591 51.403 52.037 -0.072 0.000 0.710 164 A CB 2.040 21.026 19.000 -0.023 0.000 1.288 164 A HN 0.797 nan 8.150 nan 0.000 0.408 165 T N 0.035 114.562 114.554 -0.045 0.000 2.956 165 T HA 0.819 5.168 4.350 -0.000 0.000 0.312 165 T C -0.043 174.647 174.700 -0.016 0.000 1.151 165 T CA 0.219 62.305 62.100 -0.024 0.000 1.024 165 T CB 1.732 70.580 68.868 -0.033 0.000 1.140 165 T HN 2.451 nan 8.240 nan 0.000 0.473 166 G N 2.871 111.674 108.800 0.004 0.000 2.346 166 G HA2 0.168 4.128 3.960 -0.000 0.000 0.294 166 G HA3 0.168 4.128 3.960 -0.000 0.000 0.294 166 G C -2.684 172.224 174.900 0.014 0.000 1.294 166 G CA -0.678 44.421 45.100 -0.003 0.000 0.962 166 G HN 0.474 nan 8.290 nan 0.000 0.508 167 P HA -0.005 nan 4.420 nan 0.000 0.216 167 P C 1.093 178.404 177.300 0.019 0.000 1.153 167 P CA 1.540 64.650 63.100 0.016 0.000 0.858 167 P CB 0.090 31.796 31.700 0.009 0.000 0.789 168 K N -0.171 120.239 120.400 0.018 0.000 2.811 168 K HA 0.070 4.390 4.320 -0.000 0.000 0.217 168 K C 1.575 178.189 176.600 0.023 0.000 1.115 168 K CA -0.160 56.139 56.287 0.021 0.000 1.179 168 K CB 0.034 32.548 32.500 0.024 0.000 0.994 168 K HN 0.102 nan 8.250 nan 0.000 0.464 169 Q N 1.556 121.369 119.800 0.021 0.000 2.077 169 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 169 Q C 1.808 177.823 176.000 0.025 0.000 0.989 169 Q CA 1.956 57.771 55.803 0.020 0.000 0.853 169 Q CB 0.216 28.969 28.738 0.025 0.000 0.907 169 Q HN 0.334 nan 8.270 nan 0.000 0.418 170 Q N 0.603 120.419 119.800 0.027 0.000 2.061 170 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 170 Q C 1.775 177.794 176.000 0.031 0.000 0.984 170 Q CA 2.332 58.152 55.803 0.028 0.000 0.846 170 Q CB -0.195 28.557 28.738 0.024 0.000 0.902 170 Q HN 0.397 nan 8.270 nan 0.000 0.421 171 E N 0.020 120.237 120.200 0.028 0.000 2.049 171 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 171 E C 1.875 178.499 176.600 0.039 0.000 1.007 171 E CA 1.582 58.000 56.400 0.030 0.000 0.809 171 E CB -0.407 29.308 29.700 0.025 0.000 0.749 171 E HN 0.395 nan 8.360 nan 0.000 0.450 172 I N 0.906 121.500 120.570 0.039 0.000 2.163 172 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 172 I C 2.078 178.226 176.117 0.051 0.000 1.085 172 I CA 1.563 62.890 61.300 0.046 0.000 1.347 172 I CB -1.872 36.149 38.000 0.034 0.000 1.044 172 I HN 0.124 nan 8.210 nan 0.000 0.408 173 T N 1.419 115.999 114.554 0.043 0.000 2.580 173 T HA -0.193 4.157 4.350 -0.000 0.000 0.265 173 T C 1.948 176.688 174.700 0.065 0.000 1.063 173 T CA 2.853 64.984 62.100 0.051 0.000 1.170 173 T CB -0.765 68.132 68.868 0.049 0.000 0.863 173 T HN 0.590 nan 8.240 nan 0.000 0.418 174 T N 1.581 116.170 114.554 0.060 0.000 2.803 174 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 174 T C 1.876 176.625 174.700 0.083 0.000 1.052 174 T CA 1.400 63.538 62.100 0.064 0.000 1.136 174 T CB -0.561 68.336 68.868 0.049 0.000 0.864 174 T HN 0.339 nan 8.240 nan 0.000 0.467 175 N N 1.661 120.414 118.700 0.089 0.000 2.058 175 N HA -0.066 4.674 4.740 -0.000 0.000 0.191 175 N C 1.958 177.574 175.510 0.176 0.000 1.037 175 N CA 1.428 54.554 53.050 0.126 0.000 0.848 175 N CB -0.397 38.163 38.487 0.122 0.000 1.021 175 N HN 0.462 nan 8.380 nan 0.000 0.422 176 L N 1.038 122.344 121.223 0.138 0.000 2.046 176 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 176 L C 2.469 179.434 176.870 0.159 0.000 1.077 176 L CA 1.133 56.053 54.840 0.132 0.000 0.747 176 L CB -0.501 41.606 42.059 0.080 0.000 0.896 176 L HN 0.223 nan 8.230 nan 0.000 0.432 177 E N 0.396 120.669 120.200 0.122 0.000 2.065 177 E HA -0.279 4.071 4.350 -0.000 0.000 0.201 177 E C 1.895 178.567 176.600 0.120 0.000 1.016 177 E CA 1.969 58.434 56.400 0.108 0.000 0.818 177 E CB -0.304 29.445 29.700 0.082 0.000 0.749 177 E HN 0.555 nan 8.360 nan 0.000 0.453 178 N N -0.048 118.726 118.700 0.124 0.000 2.018 178 N HA -0.186 4.554 4.740 -0.000 0.000 0.196 178 N C 1.280 176.874 175.510 0.140 0.000 1.043 178 N CA 0.638 53.757 53.050 0.115 0.000 0.856 178 N CB -0.349 38.207 38.487 0.115 0.000 1.042 178 N HN 0.225 nan 8.380 nan 0.000 0.423 187 E N 2.215 122.045 120.200 -0.616 0.000 2.118 187 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 187 E C 1.993 178.530 176.600 -0.105 0.000 0.992 187 E CA 2.217 58.300 56.400 -0.529 0.000 0.804 187 E CB -0.063 29.206 29.700 -0.717 0.000 0.741 187 E HN -0.070 nan 8.360 nan 0.000 0.458 188 K N 0.074 120.428 120.400 -0.077 0.000 2.062 188 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 188 K C 2.129 178.798 176.600 0.115 0.000 1.051 188 K CA 0.570 56.872 56.287 0.024 0.000 0.941 188 K CB -0.545 31.962 32.500 0.011 0.000 0.719 188 K HN 0.073 nan 8.250 nan 0.000 0.440 189 V N 1.086 121.072 119.914 0.121 0.000 2.407 189 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 189 V C 2.431 178.653 176.094 0.214 0.000 1.055 189 V CA 1.222 63.605 62.300 0.138 0.000 1.049 189 V CB -0.366 31.520 31.823 0.105 0.000 0.662 189 V HN -0.049 nan 8.190 nan 0.000 0.455 190 V N -0.072 119.979 119.914 0.228 0.000 2.295 190 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 190 V C 2.398 178.600 176.094 0.180 0.000 1.049 190 V CA 2.138 64.568 62.300 0.216 0.000 1.024 190 V CB -0.647 31.347 31.823 0.284 0.000 0.648 190 V HN 0.612 nan 8.190 nan 0.000 0.447 191 E N -0.594 119.704 120.200 0.163 0.000 2.110 191 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 191 E C 1.998 178.698 176.600 0.166 0.000 0.988 191 E CA 1.591 58.071 56.400 0.134 0.000 0.804 191 E CB -0.254 29.506 29.700 0.100 0.000 0.745 191 E HN 0.652 nan 8.360 nan 0.000 0.458 192 F N 1.538 121.534 119.950 0.078 0.000 2.102 192 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 192 F C 2.172 178.044 175.800 0.119 0.000 1.105 192 F CA 1.456 59.519 58.000 0.105 0.000 1.239 192 F CB -0.447 38.566 39.000 0.021 0.000 0.991 192 F HN -0.044 nan 8.300 nan 0.000 0.474 193 A N 0.938 123.947 122.820 0.314 0.000 1.851 193 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 193 A C 2.197 179.816 177.584 0.059 0.000 1.195 193 A CA 2.361 54.502 52.037 0.173 0.000 0.622 193 A CB -1.408 17.689 19.000 0.162 0.000 0.831 193 A HN 0.464 nan 8.150 nan 0.000 0.444 194 I N -0.348 120.263 120.570 0.068 0.000 2.264 194 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 194 I C 2.625 178.792 176.117 0.082 0.000 1.111 194 I CA 1.853 63.192 61.300 0.066 0.000 1.382 194 I CB -0.519 37.525 38.000 0.073 0.000 1.060 194 I HN 0.281 nan 8.210 nan 0.000 0.418 195 T N -0.811 113.753 114.554 0.016 0.000 2.674 195 T HA -0.208 4.142 4.350 -0.000 0.000 0.265 195 T C 1.878 176.494 174.700 -0.140 0.000 1.039 195 T CA 1.507 63.569 62.100 -0.063 0.000 1.150 195 T CB -0.407 68.389 68.868 -0.119 0.000 0.864 195 T HN 0.419 nan 8.240 nan 0.000 0.427 196 H N 0.035 118.933 119.070 -0.285 0.000 2.491 196 H HA 0.032 4.588 4.556 -0.000 0.000 0.290 196 H C 2.280 177.557 175.328 -0.083 0.000 1.050 196 H CA 1.380 57.282 56.048 -0.243 0.000 1.309 196 H CB -0.156 29.355 29.762 -0.418 0.000 1.392 196 H HN 0.310 nan 8.280 nan 0.000 0.554 197 M N 0.685 120.338 119.600 0.088 0.000 2.175 197 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 197 M C 1.927 178.344 176.300 0.194 0.000 1.063 197 M CA 1.365 56.752 55.300 0.146 0.000 1.119 197 M CB -0.155 32.536 32.600 0.152 0.000 1.377 197 M HN 0.081 nan 8.290 nan 0.000 0.415 198 I N 0.290 120.961 120.570 0.168 0.000 2.202 198 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 198 I C 1.716 177.797 176.117 -0.059 0.000 1.091 198 I CA 1.227 62.540 61.300 0.020 0.000 1.368 198 I CB -0.807 37.179 38.000 -0.022 0.000 1.058 198 I HN 0.289 nan 8.210 nan 0.000 0.410 199 D N 1.368 121.720 120.400 -0.080 0.000 2.092 199 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 199 D C 2.237 178.507 176.300 -0.051 0.000 0.994 199 D CA 1.739 55.679 54.000 -0.100 0.000 0.828 199 D CB -0.353 40.340 40.800 -0.179 0.000 0.963 199 D HN 0.348 nan 8.370 nan 0.000 0.450 200 A N 0.403 123.215 122.820 -0.014 0.000 1.898 200 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 200 A C 2.285 179.875 177.584 0.010 0.000 1.181 200 A CA 0.919 52.964 52.037 0.013 0.000 0.620 200 A CB -0.609 18.417 19.000 0.043 0.000 0.819 200 A HN 0.226 nan 8.150 nan 0.000 0.442 201 L N -1.268 119.964 121.223 0.015 0.000 2.509 201 L HA 0.188 4.528 4.340 -0.000 0.000 0.222 201 L C 1.543 178.383 176.870 -0.050 0.000 1.123 201 L CA 0.428 55.271 54.840 0.005 0.000 0.856 201 L CB -0.362 41.731 42.059 0.057 0.000 0.985 201 L HN 0.564 nan 8.230 nan 0.000 0.456 202 G N 1.442 110.198 108.800 -0.073 0.000 2.295 202 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.287 202 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.287 202 G C 0.044 174.852 174.900 -0.154 0.000 1.055 202 G CA 0.569 45.610 45.100 -0.097 0.000 0.922 202 G HN 0.321 nan 8.290 nan 0.000 0.503 203 T N -0.907 113.493 114.554 -0.257 0.000 2.903 203 T HA 0.583 4.933 4.350 -0.000 0.000 0.299 203 T C -0.543 173.769 174.700 -0.647 0.000 1.093 203 T CA -0.645 61.205 62.100 -0.416 0.000 1.002 203 T CB 2.461 71.037 68.868 -0.486 0.000 1.127 203 T HN 0.281 nan 8.240 nan 0.000 0.488 204 E N 0.681 120.560 120.200 -0.535 0.000 2.248 204 E HA 0.692 5.042 4.350 -0.000 0.000 0.272 204 E C -1.497 174.775 176.600 -0.548 0.000 1.008 204 E CA -0.498 55.644 56.400 -0.430 0.000 0.856 204 E CB 0.710 30.294 29.700 -0.194 0.000 1.120 204 E HN 0.454 nan 8.360 nan 0.000 0.397 205 F N 0.936 120.879 119.950 -0.011 0.000 2.563 205 F HA 0.429 4.956 4.527 -0.000 0.000 0.316 205 F C 0.511 176.310 175.800 -0.002 0.000 1.076 205 F CA -0.924 57.072 58.000 -0.006 0.000 0.921 205 F CB 1.925 40.922 39.000 -0.004 0.000 1.209 205 F HN 0.470 nan 8.300 nan 0.000 0.462 206 S N 0.930 116.757 115.700 0.212 0.000 2.745 206 S HA 0.331 4.801 4.470 -0.000 0.000 0.292 206 S C 0.840 175.500 174.600 0.101 0.000 1.127 206 S CA -0.635 57.634 58.200 0.116 0.000 1.007 206 S CB 1.356 64.602 63.200 0.077 0.000 1.165 206 S HN 0.802 nan 8.310 nan 0.000 0.544 207 K N 0.201 120.638 120.400 0.063 0.000 2.365 207 K HA 0.048 4.368 4.320 -0.000 0.000 0.199 207 K C 0.400 177.018 176.600 0.030 0.000 1.045 207 K CA 0.962 57.275 56.287 0.043 0.000 0.962 207 K CB -0.477 32.044 32.500 0.035 0.000 0.759 207 K HN 0.437 nan 8.250 nan 0.000 0.469 208 N N 1.056 119.778 118.700 0.037 0.000 2.230 208 N HA 0.002 4.742 4.740 -0.000 0.000 0.202 208 N C -0.121 175.405 175.510 0.027 0.000 1.119 208 N CA 0.295 53.360 53.050 0.026 0.000 0.851 208 N CB 0.712 39.215 38.487 0.027 0.000 0.990 208 N HN 0.244 nan 8.380 nan 0.000 0.497 209 D N 0.171 120.596 120.400 0.042 0.000 2.360 209 D HA 0.205 4.845 4.640 -0.000 0.000 0.210 209 D C 0.557 176.798 176.300 -0.097 0.000 1.047 209 D CA 0.303 54.334 54.000 0.051 0.000 0.854 209 D CB 1.184 42.124 40.800 0.234 0.000 0.936 209 D HN 0.188 nan 8.370 nan 0.000 0.514 210 L N -0.240 120.909 121.223 -0.123 0.000 2.283 210 L HA 0.535 4.875 4.340 -0.000 0.000 0.259 210 L C -0.388 176.418 176.870 -0.106 0.000 1.027 210 L CA -0.889 53.833 54.840 -0.197 0.000 0.828 210 L CB 2.688 44.590 42.059 -0.262 0.000 1.380 210 L HN -0.290 nan 8.230 nan 0.000 0.425 211 E N 0.306 120.440 120.200 -0.110 0.000 2.290 211 E HA 0.614 4.964 4.350 -0.000 0.000 0.274 211 E C -2.009 174.544 176.600 -0.078 0.000 0.889 211 E CA -0.458 55.899 56.400 -0.072 0.000 0.760 211 E CB 2.652 32.321 29.700 -0.052 0.000 1.206 211 E HN 0.277 nan 8.360 nan 0.000 0.419 212 V N 2.357 122.228 119.914 -0.073 0.000 2.789 212 V HA 0.826 4.946 4.120 -0.000 0.000 0.311 212 V C 0.087 176.084 176.094 -0.161 0.000 1.073 212 V CA -0.541 61.707 62.300 -0.088 0.000 0.921 212 V CB 2.060 33.851 31.823 -0.054 0.000 1.009 212 V HN 0.730 nan 8.190 nan 0.000 0.426 213 G N 1.953 110.635 108.800 -0.197 0.000 2.542 213 G HA2 0.709 4.669 3.960 -0.000 0.000 0.311 213 G HA3 0.709 4.669 3.960 -0.000 0.000 0.311 213 G C -1.606 172.953 174.900 -0.568 0.000 1.298 213 G CA -0.592 44.254 45.100 -0.424 0.000 0.973 213 G HN 0.602 nan 8.290 nan 0.000 0.487 214 V N 0.453 119.648 119.914 -1.199 0.000 2.638 214 V HA 0.800 4.920 4.120 -0.000 0.000 0.306 214 V C 0.088 175.561 176.094 -1.034 0.000 1.052 214 V CA -0.907 60.722 62.300 -1.117 0.000 0.885 214 V CB 1.559 32.386 31.823 -1.661 0.000 0.999 214 V HN 1.193 nan 8.190 nan 0.000 0.424 215 A N 3.100 125.718 122.820 -0.337 0.000 2.318 215 A HA 0.938 5.258 4.320 -0.000 0.000 0.317 215 A C 0.057 177.624 177.584 -0.028 0.000 1.159 215 A CA -0.151 51.870 52.037 -0.027 0.000 0.799 215 A CB 1.414 20.538 19.000 0.207 0.000 1.194 215 A HN 1.056 nan 8.150 nan 0.000 0.479 216 T N -0.840 113.737 114.554 0.038 0.000 2.831 216 T HA 0.623 4.973 4.350 -0.000 0.000 0.287 216 T C -0.161 174.600 174.700 0.101 0.000 1.070 216 T CA -0.917 61.234 62.100 0.085 0.000 1.010 216 T CB 0.767 69.711 68.868 0.126 0.000 1.264 216 T HN 0.555 nan 8.240 nan 0.000 0.532 217 K N 1.823 122.282 120.400 0.099 0.000 2.430 217 K HA 0.175 4.495 4.320 -0.000 0.000 0.280 217 K C -0.088 176.565 176.600 0.089 0.000 1.063 217 K CA 0.745 57.084 56.287 0.087 0.000 1.071 217 K CB -1.303 31.244 32.500 0.079 0.000 0.899 217 K HN 0.696 nan 8.250 nan 0.000 0.473 221 F N 6.336 126.336 119.950 0.083 0.000 2.482 221 F HA 0.720 5.247 4.527 -0.000 0.000 0.331 221 F C -1.457 174.366 175.800 0.038 0.000 1.115 221 F CA -0.535 57.441 58.000 -0.040 0.000 0.955 221 F CB 0.852 39.820 39.000 -0.054 0.000 1.136 221 F HN 0.429 nan 8.300 nan 0.000 0.452 222 F N 1.808 121.175 119.950 -0.971 0.000 2.664 222 F HA 0.818 5.345 4.527 -0.000 0.000 0.317 222 F C -0.990 174.283 175.800 -0.878 0.000 1.108 222 F CA -0.926 56.654 58.000 -0.701 0.000 0.957 222 F CB 1.253 40.009 39.000 -0.406 0.000 1.365 222 F HN 0.513 nan 8.300 nan 0.000 0.475 223 T N 0.001 114.349 114.554 -0.344 0.000 2.918 223 T HA 0.733 5.083 4.350 -0.000 0.000 0.286 223 T C -0.518 174.146 174.700 -0.060 0.000 1.026 223 T CA -0.870 61.052 62.100 -0.296 0.000 1.031 223 T CB 1.534 70.309 68.868 -0.155 0.000 1.046 223 T HN 0.786 nan 8.240 nan 0.000 0.479 224 L N 2.099 123.285 121.223 -0.060 0.000 2.439 224 L HA 0.553 4.893 4.340 -0.000 0.000 0.259 224 L C 1.091 177.977 176.870 0.026 0.000 1.129 224 L CA -1.004 53.863 54.840 0.044 0.000 0.803 224 L CB 1.143 43.247 42.059 0.074 0.000 1.161 224 L HN 0.987 nan 8.230 nan 0.000 0.462 225 S N -0.137 115.591 115.700 0.046 0.000 2.722 225 S HA 0.496 4.966 4.470 -0.000 0.000 0.292 225 S C 0.864 175.481 174.600 0.028 0.000 1.135 225 S CA -0.209 58.007 58.200 0.027 0.000 1.003 225 S CB 1.630 64.847 63.200 0.028 0.000 1.067 225 S HN 0.676 nan 8.310 nan 0.000 0.546 226 A N 0.720 123.551 122.820 0.019 0.000 1.948 226 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 226 A C 2.076 179.678 177.584 0.030 0.000 1.177 226 A CA 1.663 53.712 52.037 0.020 0.000 0.636 226 A CB -0.926 18.083 19.000 0.015 0.000 0.815 226 A HN 0.823 nan 8.150 nan 0.000 0.449 227 E N 0.133 120.352 120.200 0.031 0.000 2.072 227 E HA -0.119 4.230 4.350 -0.000 0.000 0.190 227 E C 1.766 178.396 176.600 0.050 0.000 0.982 227 E CA 1.184 57.605 56.400 0.035 0.000 0.803 227 E CB -0.721 28.996 29.700 0.029 0.000 0.755 227 E HN 0.809 nan 8.360 nan 0.000 0.453 228 N N 0.698 119.438 118.700 0.068 0.000 2.149 228 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 228 N C 1.890 177.465 175.510 0.109 0.000 1.019 228 N CA 0.734 53.850 53.050 0.109 0.000 0.857 228 N CB 0.005 38.584 38.487 0.153 0.000 0.997 228 N HN 0.101 nan 8.380 nan 0.000 0.426 229 I N 1.037 121.655 120.570 0.081 0.000 2.133 229 I HA -0.184 3.986 4.170 -0.000 0.000 0.238 229 I C 2.500 178.652 176.117 0.058 0.000 1.074 229 I CA 1.177 62.518 61.300 0.068 0.000 1.342 229 I CB -0.945 37.079 38.000 0.039 0.000 1.053 229 I HN 0.147 nan 8.210 nan 0.000 0.404 230 E N 1.669 121.897 120.200 0.047 0.000 2.065 230 E HA -0.315 4.035 4.350 -0.000 0.000 0.201 230 E C 2.054 178.677 176.600 0.038 0.000 1.016 230 E CA 2.217 58.642 56.400 0.041 0.000 0.818 230 E CB -0.334 29.386 29.700 0.033 0.000 0.749 230 E HN 0.468 nan 8.360 nan 0.000 0.453 231 E N -0.573 119.650 120.200 0.038 0.000 2.097 231 E HA -0.305 4.045 4.350 -0.000 0.000 0.196 231 E C 2.225 178.841 176.600 0.027 0.000 1.000 231 E CA 1.406 57.822 56.400 0.028 0.000 0.804 231 E CB -0.136 29.580 29.700 0.027 0.000 0.740 231 E HN 0.050 nan 8.360 nan 0.000 0.454 232 R N -0.157 120.369 120.500 0.044 0.000 2.081 232 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 232 R C 2.261 178.589 176.300 0.047 0.000 1.131 232 R CA 0.868 56.996 56.100 0.047 0.000 0.960 232 R CB -0.513 29.835 30.300 0.082 0.000 0.856 232 R HN 0.216 nan 8.270 nan 0.000 0.436 233 L N -0.444 120.810 121.223 0.052 0.000 2.017 233 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 233 L C 2.145 179.038 176.870 0.039 0.000 1.073 233 L CA 1.424 56.297 54.840 0.055 0.000 0.745 233 L CB -0.755 41.342 42.059 0.063 0.000 0.894 233 L HN 0.005 nan 8.230 nan 0.000 0.432 234 V N -0.317 119.615 119.914 0.031 0.000 2.392 234 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 234 V C 2.703 178.806 176.094 0.016 0.000 1.059 234 V CA 1.579 63.891 62.300 0.020 0.000 1.051 234 V CB -1.193 30.639 31.823 0.016 0.000 0.658 234 V HN 0.530 nan 8.190 nan 0.000 0.455 235 A N 0.996 123.826 122.820 0.016 0.000 1.858 235 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 235 A C 2.169 179.763 177.584 0.016 0.000 1.190 235 A CA 2.161 54.204 52.037 0.011 0.000 0.617 235 A CB -0.642 18.362 19.000 0.006 0.000 0.827 235 A HN 0.689 nan 8.150 nan 0.000 0.443 236 I N -2.573 118.011 120.570 0.024 0.000 2.454 236 I HA -0.098 4.072 4.170 -0.000 0.000 0.254 236 I C 2.350 178.474 176.117 0.013 0.000 1.156 236 I CA 1.459 62.773 61.300 0.023 0.000 1.433 236 I CB -0.610 37.408 38.000 0.030 0.000 1.082 236 I HN 0.206 nan 8.210 nan 0.000 0.432 237 A N 1.549 124.377 122.820 0.013 0.000 1.933 237 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 237 A C 1.773 179.358 177.584 0.003 0.000 1.175 237 A CA 1.358 53.399 52.037 0.006 0.000 0.628 237 A CB -0.692 18.313 19.000 0.009 0.000 0.814 237 A HN 0.658 nan 8.150 nan 0.000 0.444 238 E N -0.609 119.594 120.200 0.005 0.000 2.422 238 E HA 0.126 4.476 4.350 -0.000 0.000 0.267 238 E C 0.546 177.149 176.600 0.005 0.000 1.466 238 E CA -0.077 56.325 56.400 0.003 0.000 1.767 238 E CB 0.053 29.755 29.700 0.003 0.000 1.471 238 E HN 0.705 nan 8.360 nan 0.000 0.446 239 Q N -0.243 119.559 119.800 0.004 0.000 1.925 239 Q HA 0.028 4.368 4.340 -0.000 0.000 0.211 239 Q C -0.145 175.855 176.000 -0.000 0.000 0.698 239 Q CA -0.049 55.758 55.803 0.006 0.000 0.840 239 Q CB 0.876 29.621 28.738 0.012 0.000 1.218 239 Q HN 0.191 nan 8.270 nan 0.000 0.432 240 D N 0.000 120.397 120.400 -0.005 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 240 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683