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_G 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 0.000 177.537 177.584 -0.078 0.000 1.274 6 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 6 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 7 G N -1.316 107.352 108.800 -0.221 0.000 2.985 7 G HA2 0.236 4.196 3.960 0.000 0.000 0.209 7 G HA3 0.236 4.196 3.960 0.000 0.000 0.209 7 G C 0.714 175.437 174.900 -0.295 0.000 1.165 7 G CA 0.819 45.772 45.100 -0.245 0.000 0.776 7 G HN 0.401 nan 8.290 nan 0.000 0.541 8 Y N 1.618 121.817 120.300 -0.169 0.000 2.502 8 Y HA 0.037 4.587 4.550 0.000 0.000 0.295 8 Y C 1.823 177.671 175.900 -0.086 0.000 1.193 8 Y CA -0.380 57.580 58.100 -0.234 0.000 1.295 8 Y CB 0.146 38.545 38.460 -0.102 0.000 1.059 8 Y HN 0.356 nan 8.280 nan 0.000 0.514 9 D N -0.812 119.646 120.400 0.097 0.000 2.336 9 D HA -0.057 4.583 4.640 0.000 0.000 0.229 9 D C 1.169 177.576 176.300 0.179 0.000 1.061 9 D CA 0.309 54.389 54.000 0.133 0.000 0.875 9 D CB 0.012 40.895 40.800 0.137 0.000 0.904 9 D HN 0.307 nan 8.370 nan 0.000 0.525 10 R N -0.834 119.751 120.500 0.142 0.000 2.476 10 R HA 0.191 4.531 4.340 0.000 0.000 0.276 10 R C 0.923 177.455 176.300 0.387 0.000 0.941 10 R CA -0.110 56.120 56.100 0.217 0.000 1.088 10 R CB 0.284 30.651 30.300 0.112 0.000 1.216 10 R HN 0.417 nan 8.270 nan 0.000 0.533 11 H N 0.027 119.198 119.070 0.168 0.000 2.729 11 H HA 0.245 4.802 4.556 0.000 0.000 0.263 11 H C 0.823 176.196 175.328 0.076 0.000 0.961 11 H CA 0.003 56.135 56.048 0.139 0.000 1.217 11 H CB 0.987 30.849 29.762 0.167 0.000 1.447 11 H HN 0.059 nan 8.280 nan 0.000 0.496 12 I N -1.310 119.370 120.570 0.183 0.000 3.042 12 I HA 0.424 4.594 4.170 0.000 0.000 0.310 12 I C 0.616 176.758 176.117 0.042 0.000 1.117 12 I CA -1.085 60.269 61.300 0.090 0.000 1.003 12 I CB 2.188 40.230 38.000 0.069 0.000 1.228 12 I HN -0.120 nan 8.210 nan 0.000 0.443 13 T N -0.677 113.877 114.554 0.001 0.000 3.768 13 T HA 0.357 4.708 4.350 0.000 0.000 0.372 13 T C 0.658 175.276 174.700 -0.136 0.000 1.243 13 T CA 0.870 62.933 62.100 -0.063 0.000 0.944 13 T CB 0.217 69.051 68.868 -0.058 0.000 1.883 13 T HN 0.966 nan 8.240 nan 0.000 0.541 14 E N -0.354 119.866 120.200 0.035 0.000 3.966 14 E HA -0.231 4.119 4.350 0.000 0.000 0.204 14 E C -0.792 175.829 176.600 0.034 0.000 1.215 14 E CA 1.944 58.359 56.400 0.025 0.000 2.203 14 E CB -1.040 28.669 29.700 0.014 0.000 1.837 14 E HN 0.568 nan 8.360 nan 0.000 0.327 15 F N -1.443 118.517 119.950 0.017 0.000 2.641 15 F HA 0.248 4.775 4.527 0.000 0.000 0.308 15 F C 0.855 176.663 175.800 0.014 0.000 1.105 15 F CA 0.080 58.077 58.000 -0.004 0.000 0.964 15 F CB 1.689 40.686 39.000 -0.005 0.000 1.294 15 F HN 0.194 nan 8.300 nan 0.000 0.442 16 S N 0.816 116.648 115.700 0.220 0.000 2.431 16 S HA 0.130 4.600 4.470 0.000 0.000 0.210 16 S C 1.354 176.036 174.600 0.136 0.000 1.013 16 S CA 0.288 58.591 58.200 0.172 0.000 0.920 16 S CB -0.104 63.197 63.200 0.168 0.000 0.882 16 S HN 0.627 nan 8.310 nan 0.000 0.567 17 K N 2.232 122.613 120.400 -0.031 0.000 2.305 17 K HA 0.130 4.450 4.320 0.000 0.000 0.199 17 K C 1.008 177.608 176.600 -0.000 0.000 1.047 17 K CA 0.656 56.938 56.287 -0.010 0.000 0.976 17 K CB -0.197 32.297 32.500 -0.010 0.000 0.765 17 K HN 0.599 nan 8.250 nan 0.000 0.474 18 S N 1.304 117.004 115.700 0.000 0.000 3.319 18 S HA -0.213 4.258 4.470 0.000 0.000 0.183 18 S C 1.086 175.686 174.600 -0.000 0.000 0.374 18 S CA 0.437 58.607 58.200 -0.050 0.000 1.366 18 S CB -2.262 60.833 63.200 -0.174 0.000 0.664 18 S HN 0.529 nan 8.310 nan 0.000 0.243 19 G N 0.579 109.381 108.800 0.003 0.000 2.475 19 G HA2 -0.339 3.621 3.960 0.000 0.000 0.321 19 G HA3 -0.339 3.621 3.960 0.000 0.000 0.321 19 G C 0.293 175.269 174.900 0.126 0.000 0.922 19 G CA 1.114 46.212 45.100 -0.005 0.000 0.843 19 G HN 0.846 nan 8.290 nan 0.000 0.511 20 R N -1.572 118.950 120.500 0.035 0.000 2.828 20 R HA 0.744 5.084 4.340 0.000 0.000 0.264 20 R C -0.085 176.086 176.300 -0.216 0.000 1.022 20 R CA -1.012 55.001 56.100 -0.144 0.000 1.021 20 R CB 1.248 31.294 30.300 -0.423 0.000 1.163 20 R HN 0.107 nan 8.270 nan 0.000 0.494 21 L N 2.808 123.860 121.223 -0.285 0.000 2.445 21 L HA 0.278 4.618 4.340 0.000 0.000 0.252 21 L C 0.036 176.732 176.870 -0.290 0.000 1.105 21 L CA -0.414 54.276 54.840 -0.250 0.000 0.943 21 L CB 0.587 42.542 42.059 -0.173 0.000 1.277 21 L HN 0.692 nan 8.230 nan 0.000 0.465 22 Y N 0.126 120.312 120.300 -0.191 0.000 2.139 22 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 22 Y C 2.516 177.996 175.900 -0.699 0.000 1.179 22 Y CA 1.459 59.271 58.100 -0.480 0.000 1.161 22 Y CB -0.115 38.036 38.460 -0.516 0.000 0.970 22 Y HN 0.546 nan 8.280 nan 0.000 0.511 23 Q N -0.344 119.310 119.800 -0.244 0.000 2.181 23 Q HA -0.146 4.194 4.340 0.000 0.000 0.205 23 Q C 2.515 178.502 176.000 -0.021 0.000 0.980 23 Q CA 1.430 57.160 55.803 -0.122 0.000 0.862 23 Q CB -0.682 28.053 28.738 -0.005 0.000 0.905 23 Q HN 0.424 nan 8.270 nan 0.000 0.429 24 V N 1.098 121.006 119.914 -0.010 0.000 2.358 24 V HA -0.218 3.902 4.120 0.000 0.000 0.246 24 V C 2.092 178.344 176.094 0.264 0.000 1.047 24 V CA 1.657 64.022 62.300 0.109 0.000 1.035 24 V CB -0.430 31.459 31.823 0.110 0.000 0.658 24 V HN 0.373 nan 8.190 nan 0.000 0.452 25 E N -0.518 119.774 120.200 0.154 0.000 2.051 25 E HA -0.218 4.132 4.350 0.000 0.000 0.192 25 E C 2.245 179.101 176.600 0.427 0.000 0.991 25 E CA 1.597 58.150 56.400 0.254 0.000 0.799 25 E CB -0.241 29.544 29.700 0.140 0.000 0.748 25 E HN 0.626 nan 8.360 nan 0.000 0.449 26 Y N 0.521 120.951 120.300 0.216 0.000 2.274 26 Y HA -0.079 4.471 4.550 0.000 0.000 0.290 26 Y C 2.369 178.356 175.900 0.146 0.000 1.145 26 Y CA 0.441 58.641 58.100 0.165 0.000 1.203 26 Y CB -1.194 37.347 38.460 0.134 0.000 0.984 26 Y HN 0.036 nan 8.280 nan 0.000 0.533 27 A N -0.054 122.936 122.820 0.282 0.000 1.877 27 A HA -0.196 4.124 4.320 0.000 0.000 0.216 27 A C 2.117 179.774 177.584 0.123 0.000 1.186 27 A CA 1.472 53.593 52.037 0.139 0.000 0.620 27 A CB -1.362 17.666 19.000 0.047 0.000 0.822 27 A HN 0.318 nan 8.150 nan 0.000 0.443 28 F N -0.001 120.015 119.950 0.111 0.000 2.120 28 F HA -0.217 4.310 4.527 0.000 0.000 0.300 28 F C 2.336 178.189 175.800 0.088 0.000 1.095 28 F CA 2.136 60.192 58.000 0.092 0.000 1.249 28 F CB -0.208 38.845 39.000 0.089 0.000 0.995 28 F HN 0.083 nan 8.300 nan 0.000 0.480 29 K N 0.432 121.022 120.400 0.317 0.000 2.044 29 K HA -0.168 4.152 4.320 0.000 0.000 0.210 29 K C 2.146 178.822 176.600 0.127 0.000 1.049 29 K CA 1.454 57.858 56.287 0.195 0.000 0.927 29 K CB -0.895 31.706 32.500 0.168 0.000 0.713 29 K HN 0.182 nan 8.250 nan 0.000 0.443 30 A N 0.011 122.900 122.820 0.115 0.000 2.024 30 A HA -0.179 4.141 4.320 0.000 0.000 0.220 30 A C 2.084 179.699 177.584 0.052 0.000 1.164 30 A CA 2.335 54.413 52.037 0.069 0.000 0.643 30 A CB -1.310 17.726 19.000 0.060 0.000 0.806 30 A HN 0.595 nan 8.150 nan 0.000 0.451 31 T N -1.889 112.699 114.554 0.056 0.000 2.897 31 T HA -0.146 4.205 4.350 0.000 0.000 0.271 31 T C 1.327 176.043 174.700 0.027 0.000 1.084 31 T CA 1.586 63.706 62.100 0.034 0.000 1.123 31 T CB -0.507 68.379 68.868 0.031 0.000 0.865 31 T HN 0.435 nan 8.240 nan 0.000 0.496 32 N N 0.971 119.695 118.700 0.040 0.000 2.353 32 N HA 0.071 4.811 4.740 0.000 0.000 0.185 32 N C 1.257 176.768 175.510 0.003 0.000 1.098 32 N CA 0.111 53.172 53.050 0.018 0.000 0.872 32 N CB -0.294 38.213 38.487 0.033 0.000 0.970 32 N HN 0.557 nan 8.380 nan 0.000 0.467 33 Q N 0.909 120.716 119.800 0.012 0.000 2.580 33 Q HA -0.081 4.260 4.340 0.000 0.000 0.189 33 Q C -0.397 175.600 176.000 -0.005 0.000 0.853 33 Q CA 0.709 56.519 55.803 0.011 0.000 1.114 33 Q CB -0.856 27.897 28.738 0.025 0.000 1.107 33 Q HN 0.352 nan 8.270 nan 0.000 0.612 34 N N -0.782 117.881 118.700 -0.062 0.000 3.721 34 N HA 0.031 4.771 4.740 0.000 0.000 0.122 34 N C -1.511 173.960 175.510 -0.065 0.000 0.915 34 N CA -0.226 52.798 53.050 -0.044 0.000 3.012 34 N CB 0.134 38.608 38.487 -0.022 0.000 1.323 34 N HN 0.002 nan 8.380 nan 0.000 0.795 35 I N 0.832 121.338 120.570 -0.106 0.000 2.582 35 I HA 0.402 4.572 4.170 0.000 0.000 0.292 35 I C -0.675 175.382 176.117 -0.100 0.000 1.066 35 I CA -0.741 60.482 61.300 -0.128 0.000 1.053 35 I CB 1.917 39.765 38.000 -0.253 0.000 1.241 35 I HN 0.148 nan 8.210 nan 0.000 0.421 36 N N 3.488 122.148 118.700 -0.066 0.000 2.443 36 N HA 0.624 5.364 4.740 0.000 0.000 0.293 36 N C -0.822 174.647 175.510 -0.067 0.000 1.159 36 N CA -0.297 52.725 53.050 -0.047 0.000 0.904 36 N CB 2.368 40.852 38.487 -0.006 0.000 1.214 36 N HN 0.707 nan 8.380 nan 0.000 0.513 37 S N -0.330 115.336 115.700 -0.056 0.000 2.570 37 S HA 0.755 5.225 4.470 0.000 0.000 0.270 37 S C -1.282 173.288 174.600 -0.050 0.000 1.149 37 S CA -0.850 57.312 58.200 -0.063 0.000 0.837 37 S CB 1.550 64.710 63.200 -0.066 0.000 1.124 37 S HN 0.494 nan 8.310 nan 0.000 0.465 38 L N -1.359 119.836 121.223 -0.046 0.000 2.540 38 L HA 1.094 5.434 4.340 0.000 0.000 0.256 38 L C -0.945 175.907 176.870 -0.030 0.000 1.001 38 L CA -0.813 54.004 54.840 -0.039 0.000 0.843 38 L CB 1.258 43.309 42.059 -0.013 0.000 1.436 38 L HN 1.346 nan 8.230 nan 0.000 0.410 39 A N 1.163 123.962 122.820 -0.034 0.000 2.475 39 A HA 0.976 5.296 4.320 0.000 0.000 0.301 39 A C -0.901 176.681 177.584 -0.003 0.000 1.059 39 A CA -0.106 51.923 52.037 -0.014 0.000 0.710 39 A CB 1.940 20.925 19.000 -0.023 0.000 1.288 39 A HN 2.005 nan 8.150 nan 0.000 0.408 40 V N -1.144 118.776 119.914 0.010 0.000 3.114 40 V HA 0.771 4.891 4.120 0.000 0.000 0.308 40 V C -0.711 175.371 176.094 -0.021 0.000 1.168 40 V CA -1.201 61.091 62.300 -0.012 0.000 1.015 40 V CB 1.852 33.662 31.823 -0.021 0.000 1.050 40 V HN 0.914 nan 8.190 nan 0.000 0.433 41 R N 1.331 121.804 120.500 -0.045 0.000 2.393 41 R HA 0.710 5.050 4.340 0.000 0.000 0.310 41 R C 0.415 176.679 176.300 -0.060 0.000 0.968 41 R CA -0.059 56.025 56.100 -0.027 0.000 0.867 41 R CB 2.011 32.305 30.300 -0.010 0.000 1.124 41 R HN 1.123 nan 8.270 nan 0.000 0.450 42 G N 0.845 109.631 108.800 -0.023 0.000 2.531 42 G HA2 0.053 4.013 3.960 0.000 0.000 0.281 42 G HA3 0.053 4.013 3.960 0.000 0.000 0.281 42 G C 0.357 175.254 174.900 -0.005 0.000 1.382 42 G CA -0.437 44.649 45.100 -0.024 0.000 1.045 42 G HN 0.534 nan 8.290 nan 0.000 0.533 43 K N -0.781 119.624 120.400 0.008 0.000 2.148 43 K HA -0.060 4.260 4.320 0.000 0.000 0.204 43 K C 0.192 176.813 176.600 0.034 0.000 1.050 43 K CA 1.705 58.002 56.287 0.016 0.000 0.942 43 K CB 0.159 32.671 32.500 0.019 0.000 0.724 43 K HN 0.576 nan 8.250 nan 0.000 0.446 44 D N -0.860 119.572 120.400 0.054 0.000 3.279 44 D HA 0.074 4.714 4.640 0.000 0.000 0.336 44 D C -0.642 175.711 176.300 0.087 0.000 1.512 44 D CA -0.641 53.399 54.000 0.066 0.000 0.754 44 D CB -0.985 39.856 40.800 0.068 0.000 1.278 44 D HN 0.199 nan 8.370 nan 0.000 0.553 45 C N -1.683 117.666 119.300 0.081 0.000 3.311 45 C HA 0.940 5.400 4.460 0.000 0.000 0.325 45 C C -0.950 174.074 174.990 0.056 0.000 1.352 45 C CA -0.450 58.618 59.018 0.084 0.000 1.308 45 C CB 1.588 29.414 27.740 0.144 0.000 1.619 45 C HN 0.185 nan 8.230 nan 0.000 0.469 46 T N 1.454 116.029 114.554 0.036 0.000 2.921 46 T HA 0.689 5.039 4.350 0.000 0.000 0.297 46 T C -0.828 173.875 174.700 0.005 0.000 1.013 46 T CA -0.364 61.757 62.100 0.035 0.000 0.990 46 T CB 1.612 70.518 68.868 0.063 0.000 1.023 46 T HN 0.896 nan 8.240 nan 0.000 0.447 47 V N 3.244 123.165 119.914 0.013 0.000 2.680 47 V HA 0.785 4.905 4.120 0.000 0.000 0.309 47 V C -0.368 175.733 176.094 0.011 0.000 1.052 47 V CA -0.928 61.368 62.300 -0.007 0.000 0.908 47 V CB 1.947 33.788 31.823 0.031 0.000 1.001 47 V HN 0.822 nan 8.190 nan 0.000 0.431 48 V N 2.364 122.278 119.914 0.001 0.000 2.531 48 V HA 0.766 4.886 4.120 0.000 0.000 0.301 48 V C -0.937 175.144 176.094 -0.021 0.000 1.034 48 V CA -0.635 61.667 62.300 0.004 0.000 0.865 48 V CB 1.515 33.357 31.823 0.032 0.000 0.995 48 V HN 0.585 nan 8.190 nan 0.000 0.424 49 I N 3.615 124.165 120.570 -0.032 0.000 2.493 49 I HA 0.832 5.003 4.170 0.000 0.000 0.298 49 I C 0.212 176.278 176.117 -0.085 0.000 0.998 49 I CA 0.149 61.410 61.300 -0.066 0.000 1.137 49 I CB 2.058 40.015 38.000 -0.072 0.000 1.310 49 I HN 0.931 nan 8.210 nan 0.000 0.445 50 S N 4.115 119.746 115.700 -0.115 0.000 2.536 50 S HA 0.512 4.982 4.470 0.000 0.000 0.271 50 S C -1.093 173.408 174.600 -0.165 0.000 1.134 50 S CA -0.736 57.394 58.200 -0.118 0.000 0.897 50 S CB 1.078 64.233 63.200 -0.074 0.000 1.094 50 S HN 0.554 nan 8.310 nan 0.000 0.473 51 Q N 1.967 121.664 119.800 -0.172 0.000 2.417 51 Q HA 0.338 4.678 4.340 0.000 0.000 0.241 51 Q C -0.580 175.352 176.000 -0.113 0.000 1.008 51 Q CA 0.026 55.722 55.803 -0.178 0.000 0.901 51 Q CB 0.692 29.368 28.738 -0.104 0.000 1.259 51 Q HN 0.497 nan 8.270 nan 0.000 0.489 52 K N 1.546 121.900 120.400 -0.077 0.000 2.545 52 K HA 0.283 4.603 4.320 0.000 0.000 0.252 52 K C -1.465 175.137 176.600 0.003 0.000 0.948 52 K CA -0.460 55.813 56.287 -0.023 0.000 0.827 52 K CB 0.847 33.338 32.500 -0.015 0.000 1.128 52 K HN 0.350 nan 8.250 nan 0.000 0.429 53 K N 3.695 124.104 120.400 0.015 0.000 2.575 53 K HA 0.278 4.598 4.320 0.000 0.000 0.236 53 K C -1.059 175.563 176.600 0.037 0.000 0.976 53 K CA -0.746 55.556 56.287 0.025 0.000 0.985 53 K CB 1.939 34.449 32.500 0.015 0.000 1.198 53 K HN 0.210 nan 8.250 nan 0.000 0.464 54 V N 4.599 124.534 119.914 0.035 0.000 2.220 54 V HA 0.116 4.236 4.120 0.000 0.000 0.265 54 V C -0.972 175.138 176.094 0.027 0.000 1.078 54 V CA -1.044 61.276 62.300 0.034 0.000 0.872 54 V CB 0.410 32.250 31.823 0.030 0.000 1.121 54 V HN 0.695 nan 8.190 nan 0.000 0.460 55 P HA -0.044 nan 4.420 nan 0.000 0.217 55 P C 0.427 177.737 177.300 0.017 0.000 1.154 55 P CA 0.570 63.682 63.100 0.021 0.000 0.841 55 P CB 0.446 32.158 31.700 0.020 0.000 0.788 56 D N 0.765 121.176 120.400 0.018 0.000 2.458 56 D HA -0.009 4.631 4.640 0.000 0.000 0.243 56 D C 1.044 177.352 176.300 0.013 0.000 1.146 56 D CA 0.229 54.237 54.000 0.015 0.000 0.877 56 D CB 1.010 41.819 40.800 0.015 0.000 1.176 56 D HN 0.045 nan 8.370 nan 0.000 0.461 57 K N 2.973 123.380 120.400 0.011 0.000 2.296 57 K HA 0.034 4.354 4.320 0.000 0.000 0.200 57 K C 1.689 178.294 176.600 0.008 0.000 1.048 57 K CA 0.384 56.677 56.287 0.009 0.000 0.966 57 K CB 0.302 32.807 32.500 0.008 0.000 0.754 57 K HN 0.453 nan 8.250 nan 0.000 0.466 58 L N 1.197 122.425 121.223 0.008 0.000 2.552 58 L HA 0.038 4.378 4.340 0.000 0.000 0.227 58 L C 0.864 177.738 176.870 0.006 0.000 1.146 58 L CA 0.138 54.982 54.840 0.006 0.000 0.858 58 L CB -0.211 41.851 42.059 0.006 0.000 0.969 58 L HN 0.096 nan 8.230 nan 0.000 0.451 59 L N 0.135 121.363 121.223 0.007 0.000 2.418 59 L HA 0.123 4.463 4.340 0.000 0.000 0.265 59 L C 0.219 177.091 176.870 0.004 0.000 1.143 59 L CA -0.265 54.579 54.840 0.006 0.000 0.809 59 L CB 0.669 42.734 42.059 0.010 0.000 1.124 59 L HN -0.081 nan 8.230 nan 0.000 0.456 60 D N 3.156 123.557 120.400 0.001 0.000 2.456 60 D HA 0.193 4.833 4.640 0.000 0.000 0.219 60 D C -1.728 174.570 176.300 -0.003 0.000 1.126 60 D CA -2.141 51.858 54.000 -0.001 0.000 0.890 60 D CB 1.397 42.194 40.800 -0.004 0.000 1.025 60 D HN 0.135 nan 8.370 nan 0.000 0.511 61 P HA -0.208 nan 4.420 nan 0.000 0.218 61 P C 1.259 178.554 177.300 -0.007 0.000 1.150 61 P CA 1.708 64.809 63.100 0.001 0.000 0.841 61 P CB 0.047 31.750 31.700 0.005 0.000 0.784 62 T N -5.045 109.503 114.554 -0.010 0.000 3.035 62 T HA -0.078 4.272 4.350 0.000 0.000 0.268 62 T C 1.427 176.109 174.700 -0.030 0.000 1.109 62 T CA 1.521 63.611 62.100 -0.017 0.000 1.119 62 T CB -1.379 67.481 68.868 -0.012 0.000 0.900 62 T HN 0.224 nan 8.240 nan 0.000 0.503 63 T N -0.518 114.019 114.554 -0.029 0.000 3.163 63 T HA 0.420 4.770 4.350 0.000 0.000 0.252 63 T C 0.184 174.846 174.700 -0.063 0.000 1.056 63 T CA -0.529 61.546 62.100 -0.042 0.000 0.947 63 T CB -0.264 68.587 68.868 -0.029 0.000 1.016 63 T HN 0.190 nan 8.240 nan 0.000 0.554 64 V N 1.829 121.709 119.914 -0.057 0.000 2.334 64 V HA 0.734 4.854 4.120 0.000 0.000 0.281 64 V C -0.197 175.843 176.094 -0.090 0.000 1.016 64 V CA -0.406 61.855 62.300 -0.065 0.000 0.832 64 V CB 0.947 32.770 31.823 -0.000 0.000 0.999 64 V HN 0.510 nan 8.190 nan 0.000 0.439 65 S N 3.674 119.245 115.700 -0.214 0.000 2.552 65 S HA 0.634 5.104 4.470 0.000 0.000 0.272 65 S C -1.163 173.142 174.600 -0.492 0.000 1.150 65 S CA -0.340 57.717 58.200 -0.238 0.000 0.849 65 S CB 1.380 64.412 63.200 -0.280 0.000 1.113 65 S HN 0.516 nan 8.310 nan 0.000 0.458 66 Y N 2.042 122.168 120.300 -0.291 0.000 2.707 66 Y HA 0.534 5.084 4.550 0.000 0.000 0.249 66 Y C -0.007 175.720 175.900 -0.288 0.000 1.166 66 Y CA -0.221 57.742 58.100 -0.227 0.000 1.184 66 Y CB 0.645 39.079 38.460 -0.043 0.000 1.240 66 Y HN 0.432 nan 8.280 nan 0.000 0.547 67 I N 0.814 121.153 120.570 -0.384 0.000 2.406 67 I HA 0.340 4.510 4.170 0.000 0.000 0.290 67 I C -1.065 174.774 176.117 -0.463 0.000 0.999 67 I CA -0.600 60.576 61.300 -0.208 0.000 1.124 67 I CB 1.378 39.355 38.000 -0.039 0.000 1.289 67 I HN -0.117 nan 8.210 nan 0.000 0.441 68 F N 3.903 123.853 119.950 -0.000 0.000 2.561 68 F HA 0.415 4.942 4.527 0.000 0.000 0.321 68 F C -0.102 175.680 175.800 -0.030 0.000 1.065 68 F CA -0.735 57.259 58.000 -0.010 0.000 0.934 68 F CB 1.599 40.566 39.000 -0.054 0.000 1.215 68 F HN 0.273 nan 8.300 nan 0.000 0.471 69 C N 4.419 123.854 119.300 0.225 0.000 2.176 69 C HA 0.336 4.796 4.460 0.000 0.000 0.329 69 C C 1.850 176.894 174.990 0.090 0.000 1.113 69 C CA -0.700 58.411 59.018 0.155 0.000 1.562 69 C CB -1.222 26.665 27.740 0.245 0.000 2.040 69 C HN 0.657 nan 8.230 nan 0.000 0.460 70 I N 2.062 122.634 120.570 0.004 0.000 2.286 70 I HA -0.021 4.149 4.170 0.000 0.000 0.245 70 I C 1.433 177.558 176.117 0.014 0.000 1.104 70 I CA 1.343 62.653 61.300 0.016 0.000 1.397 70 I CB -0.834 37.175 38.000 0.014 0.000 1.072 70 I HN 0.739 nan 8.210 nan 0.000 0.417 71 S N -0.608 115.098 115.700 0.010 0.000 2.688 71 S HA 0.411 4.882 4.470 0.000 0.000 0.275 71 S C 0.486 175.127 174.600 0.069 0.000 1.175 71 S CA -0.778 57.440 58.200 0.030 0.000 0.818 71 S CB 2.344 65.544 63.200 -0.001 0.000 1.157 71 S HN 0.018 nan 8.310 nan 0.000 0.482 72 R N 0.757 121.303 120.500 0.077 0.000 2.139 72 R HA -0.075 4.265 4.340 0.000 0.000 0.243 72 R C 1.857 178.238 176.300 0.135 0.000 1.145 72 R CA 2.945 59.110 56.100 0.107 0.000 0.976 72 R CB -1.171 29.180 30.300 0.085 0.000 0.866 72 R HN 0.898 nan 8.270 nan 0.000 0.449 73 T N -3.454 111.155 114.554 0.092 0.000 3.000 73 T HA 0.314 4.665 4.350 0.000 0.000 0.248 73 T C 0.489 175.217 174.700 0.047 0.000 1.034 73 T CA -0.332 61.826 62.100 0.096 0.000 1.060 73 T CB 0.172 69.078 68.868 0.062 0.000 0.983 73 T HN -0.033 nan 8.240 nan 0.000 0.482 74 I N 2.281 122.829 120.570 -0.037 0.000 2.365 74 I HA 0.621 4.791 4.170 0.000 0.000 0.291 74 I C 0.716 176.581 176.117 -0.419 0.000 1.004 74 I CA -0.399 60.819 61.300 -0.136 0.000 1.311 74 I CB 1.325 39.280 38.000 -0.075 0.000 1.401 74 I HN 0.327 nan 8.210 nan 0.000 0.491 75 G N 6.217 114.538 108.800 -0.799 0.000 2.495 75 G HA2 0.704 4.664 3.960 0.000 0.000 0.318 75 G HA3 0.704 4.664 3.960 0.000 0.000 0.318 75 G C -1.234 173.289 174.900 -0.628 0.000 1.257 75 G CA -0.625 43.505 45.100 -1.616 0.000 0.962 75 G HN 0.504 nan 8.290 nan 0.000 0.483 76 M N 3.077 122.450 119.600 -0.380 0.000 2.267 76 M HA 0.582 5.062 4.480 0.000 0.000 0.289 76 M C -1.705 174.557 176.300 -0.062 0.000 1.043 76 M CA -0.860 54.274 55.300 -0.276 0.000 0.928 76 M CB 2.168 34.565 32.600 -0.338 0.000 1.613 76 M HN 0.446 nan 8.290 nan 0.000 0.450 77 V N 6.035 125.884 119.914 -0.108 0.000 2.483 77 V HA 0.737 4.857 4.120 0.000 0.000 0.295 77 V C -1.233 174.861 176.094 0.000 0.000 1.035 77 V CA -0.348 61.961 62.300 0.014 0.000 0.896 77 V CB 2.069 33.888 31.823 -0.008 0.000 0.986 77 V HN 0.726 nan 8.190 nan 0.000 0.447 78 V N 5.682 125.684 119.914 0.147 0.000 2.495 78 V HA 0.502 4.622 4.120 0.000 0.000 0.298 78 V C -0.380 175.786 176.094 0.119 0.000 1.031 78 V CA -0.758 61.621 62.300 0.133 0.000 0.871 78 V CB 1.906 33.879 31.823 0.250 0.000 0.988 78 V HN 0.949 nan 8.190 nan 0.000 0.432 79 N N 3.154 121.872 118.700 0.031 0.000 2.546 79 N HA 0.737 5.477 4.740 0.000 0.000 0.238 79 N C 0.099 175.615 175.510 0.010 0.000 0.984 79 N CA 0.262 53.302 53.050 -0.017 0.000 0.935 79 N CB 1.562 40.033 38.487 -0.027 0.000 1.122 79 N HN 1.134 nan 8.380 nan 0.000 0.510 80 G N 1.801 110.619 108.800 0.030 0.000 2.337 80 G HA2 0.106 4.066 3.960 0.000 0.000 0.298 80 G HA3 0.106 4.066 3.960 0.000 0.000 0.298 80 G C -3.229 171.769 174.900 0.164 0.000 1.335 80 G CA -0.978 44.160 45.100 0.064 0.000 0.875 80 G HN 0.146 nan 8.290 nan 0.000 0.579 81 P HA 0.192 nan 4.420 nan 0.000 0.265 81 P C 1.043 178.460 177.300 0.195 0.000 1.187 81 P CA -0.367 62.829 63.100 0.161 0.000 0.766 81 P CB 0.769 32.516 31.700 0.080 0.000 0.820 82 I N 6.991 127.679 120.570 0.198 0.000 2.264 82 I HA -0.133 4.038 4.170 0.000 0.000 0.248 82 I C -0.814 175.316 176.117 0.022 0.000 1.111 82 I CA 1.558 62.886 61.300 0.048 0.000 1.382 82 I CB -1.346 36.593 38.000 -0.101 0.000 1.060 82 I HN 0.439 nan 8.210 nan 0.000 0.418 83 P HA -0.153 nan 4.420 nan 0.000 0.216 83 P C 1.010 178.296 177.300 -0.023 0.000 1.153 83 P CA 1.678 64.774 63.100 -0.006 0.000 0.848 83 P CB -0.075 31.622 31.700 -0.006 0.000 0.787 84 D N -0.100 120.293 120.400 -0.011 0.000 2.149 84 D HA -0.033 4.607 4.640 0.000 0.000 0.201 84 D C 2.225 178.495 176.300 -0.049 0.000 0.972 84 D CA 1.339 55.319 54.000 -0.033 0.000 0.835 84 D CB -0.793 39.995 40.800 -0.021 0.000 0.966 84 D HN 0.073 nan 8.370 nan 0.000 0.476 85 A N 0.789 123.601 122.820 -0.015 0.000 1.908 85 A HA -0.199 4.121 4.320 0.000 0.000 0.218 85 A C 2.143 179.570 177.584 -0.261 0.000 1.181 85 A CA 1.349 53.354 52.037 -0.052 0.000 0.627 85 A CB -0.420 18.665 19.000 0.142 0.000 0.818 85 A HN 0.124 nan 8.150 nan 0.000 0.445 86 R N -0.774 119.627 120.500 -0.165 0.000 2.115 86 R HA -0.110 4.230 4.340 0.000 0.000 0.230 86 R C 2.168 178.347 176.300 -0.202 0.000 1.111 86 R CA 1.342 57.311 56.100 -0.218 0.000 0.976 86 R CB -0.427 29.845 30.300 -0.047 0.000 0.870 86 R HN 0.831 nan 8.270 nan 0.000 0.445 87 N N 0.636 119.252 118.700 -0.139 0.000 2.106 87 N HA -0.162 4.578 4.740 0.000 0.000 0.188 87 N C 1.810 177.246 175.510 -0.124 0.000 1.029 87 N CA 1.237 54.221 53.050 -0.110 0.000 0.848 87 N CB -0.029 38.404 38.487 -0.090 0.000 1.007 87 N HN 0.172 nan 8.380 nan 0.000 0.423 88 A N 0.690 123.424 122.820 -0.143 0.000 1.902 88 A HA 0.003 4.323 4.320 0.000 0.000 0.217 88 A C 2.400 179.874 177.584 -0.184 0.000 1.181 88 A CA 1.725 53.690 52.037 -0.119 0.000 0.623 88 A CB -1.287 17.652 19.000 -0.103 0.000 0.818 88 A HN 0.527 nan 8.150 nan 0.000 0.443 89 A N -0.280 122.302 122.820 -0.398 0.000 1.851 89 A HA -0.114 4.206 4.320 0.000 0.000 0.216 89 A C 2.145 179.591 177.584 -0.230 0.000 1.195 89 A CA 1.915 53.654 52.037 -0.496 0.000 0.622 89 A CB -0.849 17.471 19.000 -1.133 0.000 0.831 89 A HN 0.776 nan 8.150 nan 0.000 0.444 90 L N -0.322 120.789 121.223 -0.188 0.000 2.013 90 L HA -0.197 4.143 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 2.707 57.491 54.840 -0.094 0.000 0.753 90 L CB -0.773 41.241 42.059 -0.075 0.000 0.890 90 L HN 0.434 nan 8.230 nan 0.000 0.432 91 R N 0.075 120.538 120.500 -0.061 0.000 2.073 91 R HA -0.076 4.264 4.340 0.000 0.000 0.234 91 R C 2.190 178.472 176.300 -0.031 0.000 1.134 91 R CA 1.886 57.966 56.100 -0.033 0.000 0.952 91 R CB -1.123 29.168 30.300 -0.016 0.000 0.850 91 R HN 0.491 nan 8.270 nan 0.000 0.433 92 A N 0.697 123.500 122.820 -0.028 0.000 1.908 92 A HA -0.193 4.127 4.320 0.000 0.000 0.218 92 A C 2.055 179.621 177.584 -0.030 0.000 1.181 92 A CA 1.891 53.915 52.037 -0.021 0.000 0.627 92 A CB -0.476 18.573 19.000 0.081 0.000 0.818 92 A HN 0.417 nan 8.150 nan 0.000 0.445 93 K N -0.430 119.956 120.400 -0.024 0.000 2.063 93 K HA -0.095 4.226 4.320 0.000 0.000 0.208 93 K C 2.343 178.936 176.600 -0.012 0.000 1.048 93 K CA 1.205 57.483 56.287 -0.014 0.000 0.928 93 K CB -0.334 32.160 32.500 -0.009 0.000 0.713 93 K HN 0.457 nan 8.250 nan 0.000 0.442 94 A N 1.668 124.478 122.820 -0.016 0.000 1.873 94 A HA -0.176 4.144 4.320 0.000 0.000 0.215 94 A C 1.944 179.528 177.584 0.000 0.000 1.186 94 A CA 1.377 53.408 52.037 -0.011 0.000 0.616 94 A CB -0.304 18.686 19.000 -0.015 0.000 0.823 94 A HN 0.176 nan 8.150 nan 0.000 0.442 95 E N 0.029 120.224 120.200 -0.009 0.000 2.118 95 E HA -0.171 4.179 4.350 0.000 0.000 0.195 95 E C 2.265 178.880 176.600 0.025 0.000 0.992 95 E CA 1.269 57.670 56.400 0.002 0.000 0.804 95 E CB -0.485 29.189 29.700 -0.044 0.000 0.741 95 E HN 0.600 nan 8.360 nan 0.000 0.458 96 A N 1.359 124.169 122.820 -0.016 0.000 1.897 96 A HA 0.048 4.368 4.320 0.000 0.000 0.215 96 A C 2.432 180.047 177.584 0.052 0.000 1.181 96 A CA 1.632 53.656 52.037 -0.022 0.000 0.620 96 A CB -0.492 18.470 19.000 -0.063 0.000 0.821 96 A HN 0.258 nan 8.150 nan 0.000 0.443 97 A N -0.169 122.676 122.820 0.041 0.000 1.883 97 A HA -0.220 4.100 4.320 0.000 0.000 0.217 97 A C 2.073 179.712 177.584 0.092 0.000 1.186 97 A CA 1.872 53.940 52.037 0.053 0.000 0.624 97 A CB -0.628 18.383 19.000 0.018 0.000 0.822 97 A HN 0.648 nan 8.150 nan 0.000 0.444 98 E N -1.294 118.956 120.200 0.083 0.000 2.051 98 E HA -0.225 4.125 4.350 0.000 0.000 0.192 98 E C 1.844 178.528 176.600 0.141 0.000 0.991 98 E CA 1.455 57.917 56.400 0.102 0.000 0.799 98 E CB -0.298 29.441 29.700 0.064 0.000 0.748 98 E HN 0.555 nan 8.360 nan 0.000 0.449 99 F N 1.843 121.800 119.950 0.011 0.000 2.120 99 F HA -0.243 4.284 4.527 0.000 0.000 0.300 99 F C 2.492 178.286 175.800 -0.010 0.000 1.095 99 F CA 2.082 60.106 58.000 0.040 0.000 1.249 99 F CB -0.274 38.719 39.000 -0.011 0.000 0.995 99 F HN -0.031 nan 8.300 nan 0.000 0.480 100 R N -0.324 120.351 120.500 0.292 0.000 2.073 100 R HA -0.249 4.091 4.340 0.000 0.000 0.234 100 R C 2.218 178.553 176.300 0.058 0.000 1.134 100 R CA 2.200 58.404 56.100 0.174 0.000 0.952 100 R CB -1.753 28.637 30.300 0.151 0.000 0.850 100 R HN 0.476 nan 8.270 nan 0.000 0.433 101 Y N 1.112 121.384 120.300 -0.046 0.000 2.165 101 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 101 Y C 1.587 177.378 175.900 -0.180 0.000 1.155 101 Y CA 2.188 60.236 58.100 -0.088 0.000 1.164 101 Y CB -0.034 38.379 38.460 -0.078 0.000 0.978 101 Y HN 0.083 nan 8.280 nan 0.000 0.513 102 K N -1.467 118.668 120.400 -0.441 0.000 2.044 102 K HA -0.107 4.213 4.320 0.000 0.000 0.204 102 K C 1.440 177.549 176.600 -0.818 0.000 1.049 102 K CA 1.564 57.394 56.287 -0.762 0.000 0.945 102 K CB -0.286 31.644 32.500 -0.950 0.000 0.724 102 K HN 0.318 nan 8.250 nan 0.000 0.440 103 Y N -0.438 119.614 120.300 -0.413 0.000 2.457 103 Y HA 0.205 4.755 4.550 0.000 0.000 0.263 103 Y C 1.418 177.283 175.900 -0.058 0.000 1.164 103 Y CA 0.240 58.139 58.100 -0.336 0.000 1.274 103 Y CB 0.595 38.621 38.460 -0.724 0.000 1.097 103 Y HN 0.274 nan 8.280 nan 0.000 0.523 104 G N -0.044 108.765 108.800 0.014 0.000 2.184 104 G HA2 -0.326 3.634 3.960 0.000 0.000 0.264 104 G HA3 -0.326 3.634 3.960 0.000 0.000 0.264 104 G C -0.120 174.947 174.900 0.280 0.000 0.975 104 G CA 0.551 45.722 45.100 0.118 0.000 0.642 104 G HN 0.568 nan 8.290 nan 0.000 0.536 105 Y N -1.487 118.906 120.300 0.155 0.000 2.597 105 Y HA 0.687 5.237 4.550 0.000 0.000 0.340 105 Y C -0.640 175.431 175.900 0.284 0.000 1.097 105 Y CA -1.758 56.452 58.100 0.183 0.000 1.037 105 Y CB 0.693 39.248 38.460 0.159 0.000 1.305 105 Y HN -0.043 nan 8.280 nan 0.000 0.463 106 D N 3.005 123.534 120.400 0.215 0.000 2.458 106 D HA 0.055 4.695 4.640 0.000 0.000 0.243 106 D C -0.114 176.094 176.300 -0.153 0.000 1.146 106 D CA 0.427 54.464 54.000 0.061 0.000 0.877 106 D CB 0.879 41.722 40.800 0.072 0.000 1.176 106 D HN 0.801 nan 8.370 nan 0.000 0.461 107 M N 3.789 123.141 119.600 -0.414 0.000 2.269 107 M HA 0.124 4.604 4.480 0.000 0.000 0.350 107 M C -2.344 173.609 176.300 -0.579 0.000 1.429 107 M CA -0.675 53.979 55.300 -1.076 0.000 1.063 107 M CB 0.603 32.554 32.600 -1.082 0.000 1.841 107 M HN 0.033 nan 8.290 nan 0.000 0.455 108 P HA 0.091 nan 4.420 nan 0.000 0.275 108 P C 0.169 177.262 177.300 -0.345 0.000 1.228 108 P CA -0.540 62.388 63.100 -0.287 0.000 0.786 108 P CB 0.852 32.438 31.700 -0.190 0.000 0.927 109 C N 2.893 122.049 119.300 -0.239 0.000 2.385 109 C HA -0.198 4.262 4.460 0.000 0.000 0.275 109 C C 2.240 176.974 174.990 -0.426 0.000 1.207 109 C CA 2.097 60.974 59.018 -0.234 0.000 1.760 109 C CB -1.570 26.152 27.740 -0.030 0.000 2.051 109 C HN 0.711 nan 8.230 nan 0.000 0.467 110 D N 0.409 120.441 120.400 -0.613 0.000 2.144 110 D HA -0.114 4.526 4.640 0.000 0.000 0.200 110 D C 2.121 178.086 176.300 -0.558 0.000 0.978 110 D CA 1.662 55.090 54.000 -0.953 0.000 0.833 110 D CB -0.826 39.278 40.800 -1.160 0.000 0.961 110 D HN 0.460 nan 8.370 nan 0.000 0.470 111 V N 0.981 120.621 119.914 -0.458 0.000 2.358 111 V HA -0.190 3.930 4.120 0.000 0.000 0.246 111 V C 2.572 178.376 176.094 -0.483 0.000 1.047 111 V CA 1.151 63.208 62.300 -0.405 0.000 1.035 111 V CB -0.595 30.997 31.823 -0.385 0.000 0.658 111 V HN 0.150 nan 8.190 nan 0.000 0.452 112 L N 1.017 121.900 121.223 -0.568 0.000 2.141 112 L HA -0.009 4.331 4.340 0.000 0.000 0.209 112 L C 2.349 178.726 176.870 -0.821 0.000 1.094 112 L CA 2.217 56.676 54.840 -0.635 0.000 0.763 112 L CB -0.946 40.711 42.059 -0.670 0.000 0.908 112 L HN 0.196 nan 8.230 nan 0.000 0.437 113 A N -0.306 122.001 122.820 -0.854 0.000 1.873 113 A HA -0.227 4.093 4.320 0.000 0.000 0.215 113 A C 2.450 179.560 177.584 -0.791 0.000 1.186 113 A CA 1.780 53.360 52.037 -0.763 0.000 0.616 113 A CB -0.632 18.197 19.000 -0.285 0.000 0.823 113 A HN 0.498 nan 8.150 nan 0.000 0.442 114 K N -0.558 119.267 120.400 -0.958 0.000 2.032 114 K HA -0.264 4.056 4.320 0.000 0.000 0.209 114 K C 2.294 178.577 176.600 -0.529 0.000 1.048 114 K CA 1.907 57.604 56.287 -0.983 0.000 0.927 114 K CB -0.179 31.961 32.500 -0.599 0.000 0.712 114 K HN 0.270 nan 8.250 nan 0.000 0.441 115 R N 0.504 120.760 120.500 -0.407 0.000 2.091 115 R HA -0.068 4.272 4.340 0.000 0.000 0.238 115 R C 2.125 178.277 176.300 -0.248 0.000 1.136 115 R CA 1.811 57.750 56.100 -0.268 0.000 0.959 115 R CB -0.338 29.832 30.300 -0.217 0.000 0.856 115 R HN 0.261 nan 8.270 nan 0.000 0.437 116 M N -0.205 119.221 119.600 -0.290 0.000 2.200 116 M HA 0.087 4.567 4.480 0.000 0.000 0.265 116 M C 2.232 178.436 176.300 -0.160 0.000 1.066 116 M CA 1.673 56.867 55.300 -0.177 0.000 1.127 116 M CB -1.205 31.330 32.600 -0.108 0.000 1.379 116 M HN 0.321 nan 8.290 nan 0.000 0.420 117 A N 0.706 123.391 122.820 -0.225 0.000 1.933 117 A HA -0.183 4.137 4.320 0.000 0.000 0.218 117 A C 2.032 179.520 177.584 -0.160 0.000 1.175 117 A CA 1.971 53.911 52.037 -0.160 0.000 0.628 117 A CB -1.120 17.736 19.000 -0.240 0.000 0.814 117 A HN 0.631 nan 8.150 nan 0.000 0.444 118 N N -0.604 117.977 118.700 -0.198 0.000 2.142 118 N HA -0.119 4.622 4.740 0.000 0.000 0.186 118 N C 1.496 176.869 175.510 -0.228 0.000 1.023 118 N CA 0.990 53.940 53.050 -0.167 0.000 0.852 118 N CB -0.167 38.233 38.487 -0.146 0.000 0.998 118 N HN 0.256 nan 8.380 nan 0.000 0.424 119 L N 1.094 122.160 121.223 -0.261 0.000 2.042 119 L HA -0.120 4.220 4.340 0.000 0.000 0.210 119 L C 2.283 178.647 176.870 -0.842 0.000 1.076 119 L CA 1.546 56.143 54.840 -0.405 0.000 0.749 119 L CB -0.922 40.999 42.059 -0.230 0.000 0.893 119 L HN 0.057 nan 8.230 nan 0.000 0.432 120 S N -1.210 114.169 115.700 -0.535 0.000 2.368 120 S HA -0.218 4.252 4.470 0.000 0.000 0.224 120 S C 1.834 176.209 174.600 -0.375 0.000 1.029 120 S CA 0.901 58.818 58.200 -0.472 0.000 0.988 120 S CB -0.285 62.847 63.200 -0.114 0.000 0.838 120 S HN 0.480 nan 8.310 nan 0.000 0.462 121 Q N 1.260 120.921 119.800 -0.232 0.000 2.173 121 Q HA -0.178 4.162 4.340 0.000 0.000 0.208 121 Q C 2.012 177.917 176.000 -0.158 0.000 0.989 121 Q CA 1.437 57.166 55.803 -0.125 0.000 0.872 121 Q CB -0.464 28.230 28.738 -0.073 0.000 0.909 121 Q HN 0.525 nan 8.270 nan 0.000 0.420 122 I N 0.224 120.628 120.570 -0.277 0.000 2.127 122 I HA -0.308 3.862 4.170 0.000 0.000 0.241 122 I C 2.139 178.203 176.117 -0.088 0.000 1.075 122 I CA 1.387 62.569 61.300 -0.198 0.000 1.334 122 I CB -1.089 36.770 38.000 -0.235 0.000 1.040 122 I HN 0.191 nan 8.210 nan 0.000 0.405 123 Y N 1.030 121.294 120.300 -0.059 0.000 2.365 123 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 123 Y C 2.827 178.686 175.900 -0.068 0.000 1.162 123 Y CA 0.944 58.992 58.100 -0.087 0.000 1.260 123 Y CB -2.075 36.328 38.460 -0.095 0.000 0.976 123 Y HN 0.160 nan 8.280 nan 0.000 0.548 124 T N -0.834 113.745 114.554 0.041 0.000 2.951 124 T HA -0.143 4.207 4.350 0.000 0.000 0.268 124 T C 1.877 176.547 174.700 -0.052 0.000 1.073 124 T CA 1.402 63.497 62.100 -0.008 0.000 1.134 124 T CB 0.025 68.883 68.868 -0.017 0.000 0.884 124 T HN 0.447 nan 8.240 nan 0.000 0.479 125 Q N -0.368 119.414 119.800 -0.030 0.000 2.442 125 Q HA 0.188 4.528 4.340 0.000 0.000 0.228 125 Q C 0.452 176.457 176.000 0.008 0.000 0.902 125 Q CA 0.001 55.784 55.803 -0.034 0.000 0.933 125 Q CB 0.598 29.328 28.738 -0.015 0.000 1.071 125 Q HN 0.214 nan 8.270 nan 0.000 0.562 126 R N 0.125 120.655 120.500 0.050 0.000 2.340 126 R HA 0.268 4.608 4.340 0.000 0.000 0.300 126 R C 0.423 176.783 176.300 0.099 0.000 1.069 126 R CA 0.312 56.478 56.100 0.110 0.000 0.984 126 R CB 1.243 31.649 30.300 0.177 0.000 1.003 126 R HN 0.221 nan 8.270 nan 0.000 0.459 127 A N 3.417 126.313 122.820 0.127 0.000 2.066 127 A HA -0.171 4.149 4.320 0.000 0.000 0.218 127 A C 1.603 179.268 177.584 0.135 0.000 1.157 127 A CA 0.892 52.991 52.037 0.102 0.000 0.670 127 A CB -0.359 18.693 19.000 0.085 0.000 0.804 127 A HN 0.904 nan 8.150 nan 0.000 0.453 128 Y N -2.776 117.528 120.300 0.006 0.000 2.523 128 Y HA 0.453 5.004 4.550 0.000 0.000 0.279 128 Y C 0.495 176.383 175.900 -0.020 0.000 1.139 128 Y CA -0.508 57.588 58.100 -0.007 0.000 1.296 128 Y CB 0.072 38.527 38.460 -0.009 0.000 1.045 128 Y HN 0.037 nan 8.280 nan 0.000 0.538 129 M N 3.552 122.844 119.600 -0.513 0.000 2.209 129 M HA 0.301 4.781 4.480 0.000 0.000 0.355 129 M C -0.198 175.950 176.300 -0.254 0.000 1.171 129 M CA -0.617 54.364 55.300 -0.532 0.000 1.069 129 M CB 1.441 33.785 32.600 -0.425 0.000 1.622 129 M HN 0.401 nan 8.290 nan 0.000 0.459 130 R N 3.059 123.395 120.500 -0.274 0.000 2.457 130 R HA 0.754 5.094 4.340 0.000 0.000 0.284 130 R C -2.767 173.435 176.300 -0.163 0.000 1.024 130 R CA -1.421 54.589 56.100 -0.150 0.000 1.025 130 R CB 0.069 30.297 30.300 -0.119 0.000 1.063 130 R HN 0.254 nan 8.270 nan 0.000 0.493 131 P HA 0.082 nan 4.420 nan 0.000 0.273 131 P C -0.811 176.468 177.300 -0.035 0.000 1.250 131 P CA -0.414 62.713 63.100 0.044 0.000 0.793 131 P CB 0.528 32.263 31.700 0.059 0.000 1.011 132 L N 0.623 121.847 121.223 0.001 0.000 2.289 132 L HA 0.419 4.760 4.340 0.000 0.000 0.285 132 L C 1.337 178.185 176.870 -0.037 0.000 1.049 132 L CA -0.447 54.371 54.840 -0.036 0.000 0.804 132 L CB 0.914 42.964 42.059 -0.015 0.000 1.195 132 L HN 0.483 nan 8.230 nan 0.000 0.428 133 G N 3.624 112.406 108.800 -0.030 0.000 3.213 133 G HA2 0.407 4.367 3.960 0.000 0.000 0.263 133 G HA3 0.407 4.367 3.960 0.000 0.000 0.263 133 G C -0.219 174.663 174.900 -0.031 0.000 0.829 133 G CA -0.022 45.062 45.100 -0.028 0.000 1.983 133 G HN 0.403 nan 8.290 nan 0.000 0.616 134 V N -1.394 118.482 119.914 -0.063 0.000 3.147 134 V HA 0.711 4.832 4.120 0.000 0.000 0.306 134 V C -0.758 175.290 176.094 -0.076 0.000 1.209 134 V CA -1.527 60.748 62.300 -0.043 0.000 1.023 134 V CB 2.146 33.960 31.823 -0.016 0.000 1.059 134 V HN 0.137 nan 8.190 nan 0.000 0.435 135 I N 3.065 123.608 120.570 -0.045 0.000 2.439 135 I HA 0.477 4.647 4.170 0.000 0.000 0.285 135 I C -0.884 175.210 176.117 -0.040 0.000 1.021 135 I CA -0.492 60.791 61.300 -0.029 0.000 1.091 135 I CB 1.873 39.877 38.000 0.006 0.000 1.242 135 I HN 0.490 nan 8.210 nan 0.000 0.439 136 L N 5.980 127.173 121.223 -0.050 0.000 2.275 136 L HA 0.486 4.826 4.340 0.000 0.000 0.288 136 L C -0.129 176.583 176.870 -0.263 0.000 1.046 136 L CA -0.381 54.323 54.840 -0.227 0.000 0.805 136 L CB 1.272 43.161 42.059 -0.284 0.000 1.193 136 L HN 0.501 nan 8.230 nan 0.000 0.426 137 T N 3.210 117.553 114.554 -0.352 0.000 2.770 137 T HA 0.512 4.862 4.350 0.000 0.000 0.297 137 T C -0.418 174.075 174.700 -0.345 0.000 0.997 137 T CA -0.253 61.722 62.100 -0.208 0.000 0.949 137 T CB 0.160 68.955 68.868 -0.122 0.000 0.941 137 T HN 0.098 nan 8.240 nan 0.000 0.457 138 F N 2.836 122.819 119.950 0.055 0.000 2.404 138 F HA 0.647 5.174 4.527 0.000 0.000 0.339 138 F C 0.485 176.311 175.800 0.044 0.000 1.105 138 F CA -0.880 57.127 58.000 0.012 0.000 1.087 138 F CB 1.397 40.404 39.000 0.011 0.000 1.143 138 F HN 0.319 nan 8.300 nan 0.000 0.491 139 V N -0.096 119.892 119.914 0.124 0.000 3.049 139 V HA 0.970 5.090 4.120 0.000 0.000 0.309 139 V C -0.688 175.445 176.094 0.066 0.000 1.148 139 V CA -0.629 61.734 62.300 0.105 0.000 0.990 139 V CB 1.390 33.259 31.823 0.078 0.000 1.039 139 V HN 0.982 nan 8.190 nan 0.000 0.430 140 S N 1.460 117.224 115.700 0.108 0.000 2.654 140 S HA 0.657 5.128 4.470 0.000 0.000 0.267 140 S C -1.357 173.303 174.600 0.100 0.000 1.151 140 S CA -0.197 58.061 58.200 0.098 0.000 0.873 140 S CB 1.412 64.647 63.200 0.060 0.000 1.181 140 S HN 1.736 nan 8.310 nan 0.000 0.489 141 V N 1.927 121.895 119.914 0.089 0.000 2.266 141 V HA 0.403 4.523 4.120 0.000 0.000 0.266 141 V C -0.322 175.815 176.094 0.072 0.000 1.036 141 V CA -0.384 61.965 62.300 0.082 0.000 0.828 141 V CB -0.034 31.837 31.823 0.081 0.000 1.081 141 V HN 0.929 nan 8.190 nan 0.000 0.449 142 D N 2.499 122.941 120.400 0.070 0.000 2.525 142 D HA -0.053 4.587 4.640 0.000 0.000 0.235 142 D C 1.434 177.766 176.300 0.053 0.000 1.137 142 D CA 0.235 54.267 54.000 0.054 0.000 0.868 142 D CB 0.923 41.752 40.800 0.049 0.000 1.180 142 D HN 0.782 nan 8.370 nan 0.000 0.465 143 E N 3.888 124.120 120.200 0.052 0.000 2.428 143 E HA -0.096 4.254 4.350 0.000 0.000 0.199 143 E C 1.336 177.958 176.600 0.036 0.000 1.172 143 E CA 0.001 56.430 56.400 0.048 0.000 0.941 143 E CB -0.491 29.242 29.700 0.055 0.000 1.001 143 E HN 0.603 nan 8.360 nan 0.000 0.501 144 L N 0.672 121.923 121.223 0.047 0.000 2.754 144 L HA -0.348 3.992 4.340 0.000 0.000 0.226 144 L C 1.386 178.299 176.870 0.070 0.000 1.185 144 L CA 1.166 56.044 54.840 0.064 0.000 0.805 144 L CB -2.099 40.016 42.059 0.093 0.000 0.922 144 L HN 0.651 nan 8.230 nan 0.000 0.451 145 G N -1.031 107.807 108.800 0.064 0.000 2.645 145 G HA2 -0.259 3.701 3.960 0.000 0.000 0.239 145 G HA3 -0.259 3.701 3.960 0.000 0.000 0.239 145 G C -2.428 172.519 174.900 0.078 0.000 1.331 145 G CA -0.565 44.573 45.100 0.064 0.000 0.890 145 G HN 0.174 nan 8.290 nan 0.000 0.572 146 P HA 0.326 nan 4.420 nan 0.000 0.260 146 P C -0.338 177.021 177.300 0.097 0.000 1.172 146 P CA 0.780 63.926 63.100 0.076 0.000 0.760 146 P CB 0.682 32.414 31.700 0.054 0.000 0.773 147 S N 2.930 118.709 115.700 0.133 0.000 2.541 147 S HA 0.651 5.121 4.470 0.000 0.000 0.280 147 S C -0.478 174.242 174.600 0.200 0.000 1.112 147 S CA -0.559 57.765 58.200 0.206 0.000 0.925 147 S CB 1.091 64.510 63.200 0.365 0.000 1.067 147 S HN 0.237 nan 8.310 nan 0.000 0.479 148 I N 2.801 123.431 120.570 0.100 0.000 2.468 148 I HA 0.420 4.590 4.170 0.000 0.000 0.285 148 I C -1.752 174.357 176.117 -0.013 0.000 1.039 148 I CA -0.529 60.832 61.300 0.103 0.000 1.074 148 I CB 1.440 39.469 38.000 0.049 0.000 1.228 148 I HN 0.602 nan 8.210 nan 0.000 0.436 149 Y N 5.037 125.497 120.300 0.266 0.000 2.386 149 Y HA 0.480 5.030 4.550 0.000 0.000 0.334 149 Y C -0.259 175.881 175.900 0.399 0.000 1.002 149 Y CA -0.740 57.570 58.100 0.351 0.000 1.068 149 Y CB 2.339 40.985 38.460 0.309 0.000 1.203 149 Y HN 0.405 nan 8.280 nan 0.000 0.443 150 K N 1.824 122.544 120.400 0.533 0.000 2.318 150 K HA 0.751 5.071 4.320 0.000 0.000 0.249 150 K C -0.946 175.916 176.600 0.437 0.000 0.942 150 K CA -0.573 55.946 56.287 0.386 0.000 0.808 150 K CB 1.620 34.235 32.500 0.191 0.000 1.189 150 K HN 0.728 nan 8.250 nan 0.000 0.428 151 T N -0.259 114.499 114.554 0.341 0.000 2.893 151 T HA 0.523 4.874 4.350 0.000 0.000 0.291 151 T C -0.900 173.923 174.700 0.205 0.000 1.028 151 T CA -0.864 61.422 62.100 0.310 0.000 0.995 151 T CB 1.511 70.537 68.868 0.264 0.000 1.051 151 T HN 0.646 nan 8.240 nan 0.000 0.470 152 D N 0.719 121.240 120.400 0.202 0.000 2.497 152 D HA 0.522 5.162 4.640 0.000 0.000 0.243 152 D C -2.312 173.919 176.300 -0.115 0.000 1.039 152 D CA -2.388 51.616 54.000 0.006 0.000 1.052 152 D CB 0.434 41.310 40.800 0.126 0.000 1.344 152 D HN 0.229 nan 8.370 nan 0.000 0.553 153 P HA 0.017 nan 4.420 nan 0.000 0.226 153 P C 0.731 177.995 177.300 -0.059 0.000 1.146 153 P CA 1.356 64.294 63.100 -0.269 0.000 0.773 153 P CB 0.063 31.488 31.700 -0.459 0.000 0.772 154 A N -0.983 121.879 122.820 0.070 0.000 2.178 154 A HA 0.428 4.748 4.320 0.000 0.000 0.211 154 A C 1.737 179.420 177.584 0.166 0.000 1.157 154 A CA 0.892 53.061 52.037 0.221 0.000 0.780 154 A CB -0.974 18.269 19.000 0.406 0.000 0.828 154 A HN 0.238 nan 8.150 nan 0.000 0.476 155 G N -2.429 106.458 108.800 0.145 0.000 2.141 155 G HA2 -0.293 3.667 3.960 0.000 0.000 0.231 155 G HA3 -0.293 3.667 3.960 0.000 0.000 0.231 155 G C 0.020 175.049 174.900 0.214 0.000 0.984 155 G CA 0.265 45.430 45.100 0.108 0.000 0.660 155 G HN 0.843 nan 8.290 nan 0.000 0.525 156 Y N 0.730 121.134 120.300 0.174 0.000 2.316 156 Y HA 0.667 5.218 4.550 0.000 0.000 0.324 156 Y C 0.091 176.189 175.900 0.329 0.000 1.267 156 Y CA -0.382 57.852 58.100 0.223 0.000 1.311 156 Y CB 0.861 39.440 38.460 0.198 0.000 1.267 156 Y HN 0.889 nan 8.280 nan 0.000 0.516 157 Y N 2.896 122.750 120.300 -0.744 0.000 2.662 157 Y HA 0.631 5.181 4.550 0.000 0.000 0.334 157 Y C -2.337 173.205 175.900 -0.597 0.000 1.185 157 Y CA -1.388 56.471 58.100 -0.402 0.000 1.074 157 Y CB 0.585 38.999 38.460 -0.076 0.000 1.330 157 Y HN 0.755 nan 8.280 nan 0.000 0.458 158 V N 1.123 120.716 119.914 -0.534 0.000 3.278 158 V HA 0.846 4.966 4.120 0.000 0.000 0.288 158 V C -0.640 175.212 176.094 -0.404 0.000 1.514 158 V CA -0.144 61.767 62.300 -0.648 0.000 1.051 158 V CB 2.023 33.475 31.823 -0.619 0.000 1.163 158 V HN 1.610 nan 8.190 nan 0.000 0.458 159 G N 1.532 109.979 108.800 -0.588 0.000 2.425 159 G HA2 0.661 4.621 3.960 0.000 0.000 0.302 159 G HA3 0.661 4.621 3.960 0.000 0.000 0.302 159 G C -1.774 172.761 174.900 -0.607 0.000 1.159 159 G CA -0.203 44.347 45.100 -0.917 0.000 0.865 159 G HN 0.636 nan 8.290 nan 0.000 0.515 160 Y N -0.711 119.380 120.300 -0.350 0.000 2.602 160 Y HA 0.400 4.950 4.550 0.000 0.000 0.342 160 Y C 1.342 177.164 175.900 -0.131 0.000 1.029 160 Y CA -1.060 56.941 58.100 -0.165 0.000 1.080 160 Y CB 2.487 40.893 38.460 -0.089 0.000 1.284 160 Y HN 0.499 nan 8.280 nan 0.000 0.485 161 K N 1.102 121.564 120.400 0.102 0.000 2.137 161 K HA 0.445 4.765 4.320 0.000 0.000 0.202 161 K C -0.001 176.626 176.600 0.045 0.000 1.052 161 K CA 1.099 57.412 56.287 0.044 0.000 0.961 161 K CB 0.289 32.814 32.500 0.041 0.000 0.741 161 K HN 0.596 nan 8.250 nan 0.000 0.452 162 A N 0.084 122.952 122.820 0.080 0.000 2.601 162 A HA 0.572 4.892 4.320 0.000 0.000 0.291 162 A C -1.146 176.437 177.584 -0.002 0.000 1.075 162 A CA -0.566 51.487 52.037 0.028 0.000 0.671 162 A CB 1.964 20.973 19.000 0.016 0.000 1.277 162 A HN -0.063 nan 8.150 nan 0.000 0.417 163 T N -1.039 113.453 114.554 -0.103 0.000 2.802 163 T HA 0.786 5.136 4.350 0.000 0.000 0.311 163 T C -1.447 173.160 174.700 -0.155 0.000 1.405 163 T CA 0.411 62.365 62.100 -0.242 0.000 1.016 163 T CB 1.515 69.946 68.868 -0.728 0.000 1.352 163 T HN 2.349 nan 8.240 nan 0.000 0.498 164 A N 1.585 124.322 122.820 -0.139 0.000 2.475 164 A HA 0.869 5.189 4.320 0.000 0.000 0.301 164 A C -0.783 176.761 177.584 -0.068 0.000 1.059 164 A CA -0.588 51.405 52.037 -0.074 0.000 0.710 164 A CB 2.037 21.023 19.000 -0.025 0.000 1.288 164 A HN 0.788 nan 8.150 nan 0.000 0.408 165 T N 0.042 114.568 114.554 -0.047 0.000 2.956 165 T HA 0.821 5.171 4.350 0.000 0.000 0.312 165 T C -0.036 174.654 174.700 -0.016 0.000 1.151 165 T CA 0.218 62.304 62.100 -0.024 0.000 1.024 165 T CB 1.741 70.589 68.868 -0.033 0.000 1.140 165 T HN 2.442 nan 8.240 nan 0.000 0.473 166 G N 2.859 111.661 108.800 0.004 0.000 2.346 166 G HA2 0.172 4.132 3.960 0.000 0.000 0.294 166 G HA3 0.172 4.132 3.960 0.000 0.000 0.294 166 G C -2.687 172.222 174.900 0.014 0.000 1.294 166 G CA -0.675 44.424 45.100 -0.002 0.000 0.962 166 G HN 0.474 nan 8.290 nan 0.000 0.508 167 P HA 0.000 nan 4.420 nan 0.000 0.216 167 P C 1.108 178.419 177.300 0.018 0.000 1.153 167 P CA 1.521 64.630 63.100 0.016 0.000 0.858 167 P CB 0.092 31.797 31.700 0.009 0.000 0.789 168 K N -0.075 120.336 120.400 0.017 0.000 2.811 168 K HA 0.061 4.382 4.320 0.000 0.000 0.217 168 K C 1.597 178.210 176.600 0.022 0.000 1.115 168 K CA -0.143 56.156 56.287 0.021 0.000 1.179 168 K CB -0.005 32.509 32.500 0.024 0.000 0.994 168 K HN 0.114 nan 8.250 nan 0.000 0.464 169 Q N 1.530 121.342 119.800 0.021 0.000 2.112 169 Q HA -0.284 4.056 4.340 0.000 0.000 0.206 169 Q C 1.807 177.822 176.000 0.024 0.000 0.987 169 Q CA 1.940 57.755 55.803 0.019 0.000 0.858 169 Q CB 0.217 28.970 28.738 0.025 0.000 0.905 169 Q HN 0.332 nan 8.270 nan 0.000 0.420 170 Q N 0.568 120.384 119.800 0.026 0.000 2.061 170 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 170 Q C 1.764 177.782 176.000 0.030 0.000 0.984 170 Q CA 2.270 58.090 55.803 0.028 0.000 0.846 170 Q CB -0.158 28.593 28.738 0.023 0.000 0.902 170 Q HN 0.387 nan 8.270 nan 0.000 0.421 171 E N 0.038 120.255 120.200 0.028 0.000 2.049 171 E HA -0.176 4.174 4.350 0.000 0.000 0.198 171 E C 1.873 178.496 176.600 0.039 0.000 1.007 171 E CA 1.566 57.984 56.400 0.029 0.000 0.809 171 E CB -0.410 29.305 29.700 0.025 0.000 0.749 171 E HN 0.390 nan 8.360 nan 0.000 0.450 172 I N 0.933 121.527 120.570 0.039 0.000 2.163 172 I HA -0.251 3.919 4.170 0.000 0.000 0.243 172 I C 2.073 178.220 176.117 0.051 0.000 1.085 172 I CA 1.559 62.886 61.300 0.046 0.000 1.347 172 I CB -1.888 36.133 38.000 0.034 0.000 1.044 172 I HN 0.121 nan 8.210 nan 0.000 0.408 173 T N 1.437 116.016 114.554 0.043 0.000 2.580 173 T HA -0.198 4.152 4.350 0.000 0.000 0.265 173 T C 1.953 176.693 174.700 0.065 0.000 1.063 173 T CA 2.878 65.008 62.100 0.050 0.000 1.170 173 T CB -0.773 68.124 68.868 0.048 0.000 0.863 173 T HN 0.594 nan 8.240 nan 0.000 0.418 174 T N 1.590 116.180 114.554 0.059 0.000 2.803 174 T HA -0.188 4.162 4.350 0.000 0.000 0.269 174 T C 1.884 176.633 174.700 0.082 0.000 1.052 174 T CA 1.407 63.545 62.100 0.063 0.000 1.136 174 T CB -0.574 68.322 68.868 0.048 0.000 0.864 174 T HN 0.337 nan 8.240 nan 0.000 0.467 175 N N 1.709 120.462 118.700 0.088 0.000 2.043 175 N HA -0.075 4.665 4.740 0.000 0.000 0.193 175 N C 1.958 177.574 175.510 0.178 0.000 1.037 175 N CA 1.477 54.602 53.050 0.124 0.000 0.851 175 N CB -0.416 38.142 38.487 0.117 0.000 1.027 175 N HN 0.467 nan 8.380 nan 0.000 0.422 176 L N 0.999 122.306 121.223 0.141 0.000 2.046 176 L HA -0.116 4.224 4.340 0.000 0.000 0.208 176 L C 2.467 179.434 176.870 0.162 0.000 1.077 176 L CA 1.110 56.032 54.840 0.137 0.000 0.747 176 L CB -0.473 41.635 42.059 0.081 0.000 0.896 176 L HN 0.224 nan 8.230 nan 0.000 0.432 177 E N 0.377 120.651 120.200 0.124 0.000 2.049 177 E HA -0.266 4.084 4.350 0.000 0.000 0.198 177 E C 1.896 178.570 176.600 0.122 0.000 1.007 177 E CA 1.886 58.352 56.400 0.110 0.000 0.809 177 E CB -0.278 29.471 29.700 0.083 0.000 0.749 177 E HN 0.557 nan 8.360 nan 0.000 0.450 178 N N -0.018 118.757 118.700 0.125 0.000 2.018 178 N HA -0.186 4.554 4.740 0.000 0.000 0.196 178 N C 1.279 176.875 175.510 0.143 0.000 1.043 178 N CA 0.638 53.758 53.050 0.117 0.000 0.856 178 N CB -0.359 38.197 38.487 0.115 0.000 1.042 178 N HN 0.221 nan 8.380 nan 0.000 0.423 187 E N 2.205 122.028 120.200 -0.629 0.000 2.118 187 E HA -0.168 4.182 4.350 0.000 0.000 0.195 187 E C 1.987 178.523 176.600 -0.108 0.000 0.992 187 E CA 2.167 58.249 56.400 -0.531 0.000 0.804 187 E CB -0.061 29.205 29.700 -0.724 0.000 0.741 187 E HN -0.068 nan 8.360 nan 0.000 0.458 188 K N 0.069 120.421 120.400 -0.081 0.000 2.062 188 K HA 0.000 4.320 4.320 0.000 0.000 0.205 188 K C 2.124 178.790 176.600 0.110 0.000 1.051 188 K CA 0.564 56.863 56.287 0.020 0.000 0.941 188 K CB -0.545 31.960 32.500 0.007 0.000 0.719 188 K HN 0.071 nan 8.250 nan 0.000 0.440 189 V N 1.100 121.083 119.914 0.115 0.000 2.407 189 V HA -0.185 3.935 4.120 0.000 0.000 0.248 189 V C 2.426 178.644 176.094 0.207 0.000 1.055 189 V CA 1.232 63.611 62.300 0.131 0.000 1.049 189 V CB -0.371 31.512 31.823 0.099 0.000 0.662 189 V HN -0.048 nan 8.190 nan 0.000 0.455 190 V N -0.107 119.941 119.914 0.224 0.000 2.343 190 V HA -0.274 3.847 4.120 0.000 0.000 0.247 190 V C 2.394 178.596 176.094 0.179 0.000 1.051 190 V CA 2.108 64.535 62.300 0.212 0.000 1.036 190 V CB -0.641 31.351 31.823 0.281 0.000 0.654 190 V HN 0.608 nan 8.190 nan 0.000 0.451 191 E N -0.595 119.702 120.200 0.162 0.000 2.110 191 E HA -0.247 4.103 4.350 0.000 0.000 0.193 191 E C 1.994 178.696 176.600 0.170 0.000 0.988 191 E CA 1.581 58.062 56.400 0.135 0.000 0.804 191 E CB -0.246 29.515 29.700 0.101 0.000 0.745 191 E HN 0.653 nan 8.360 nan 0.000 0.458 192 F N 1.497 121.492 119.950 0.075 0.000 2.102 192 F HA -0.181 4.346 4.527 0.000 0.000 0.298 192 F C 2.167 178.034 175.800 0.112 0.000 1.105 192 F CA 1.454 59.514 58.000 0.100 0.000 1.239 192 F CB -0.439 38.569 39.000 0.014 0.000 0.991 192 F HN -0.044 nan 8.300 nan 0.000 0.474 193 A N 0.947 123.957 122.820 0.317 0.000 1.851 193 A HA -0.207 4.113 4.320 0.000 0.000 0.216 193 A C 2.198 179.818 177.584 0.061 0.000 1.195 193 A CA 2.359 54.500 52.037 0.173 0.000 0.622 193 A CB -1.409 17.686 19.000 0.159 0.000 0.831 193 A HN 0.467 nan 8.150 nan 0.000 0.444 194 I N -0.350 120.262 120.570 0.071 0.000 2.264 194 I HA -0.235 3.935 4.170 0.000 0.000 0.248 194 I C 2.619 178.789 176.117 0.089 0.000 1.111 194 I CA 1.837 63.179 61.300 0.070 0.000 1.382 194 I CB -0.510 37.537 38.000 0.079 0.000 1.060 194 I HN 0.280 nan 8.210 nan 0.000 0.418 195 T N -0.838 113.731 114.554 0.025 0.000 2.674 195 T HA -0.202 4.148 4.350 0.000 0.000 0.265 195 T C 1.871 176.496 174.700 -0.126 0.000 1.039 195 T CA 1.477 63.546 62.100 -0.052 0.000 1.150 195 T CB -0.401 68.406 68.868 -0.102 0.000 0.864 195 T HN 0.422 nan 8.240 nan 0.000 0.427 196 H N 0.026 118.926 119.070 -0.284 0.000 2.491 196 H HA 0.041 4.597 4.556 0.000 0.000 0.290 196 H C 2.281 177.559 175.328 -0.084 0.000 1.050 196 H CA 1.345 57.246 56.048 -0.245 0.000 1.309 196 H CB -0.143 29.365 29.762 -0.423 0.000 1.392 196 H HN 0.308 nan 8.280 nan 0.000 0.554 197 M N 0.713 120.367 119.600 0.091 0.000 2.132 197 M HA -0.088 4.392 4.480 0.000 0.000 0.263 197 M C 1.938 178.356 176.300 0.197 0.000 1.065 197 M CA 1.391 56.779 55.300 0.147 0.000 1.122 197 M CB -0.162 32.530 32.600 0.153 0.000 1.365 197 M HN 0.082 nan 8.290 nan 0.000 0.411 198 I N 0.305 120.980 120.570 0.174 0.000 2.202 198 I HA -0.281 3.890 4.170 0.000 0.000 0.242 198 I C 1.730 177.814 176.117 -0.056 0.000 1.091 198 I CA 1.253 62.567 61.300 0.024 0.000 1.368 198 I CB -0.820 37.167 38.000 -0.022 0.000 1.058 198 I HN 0.296 nan 8.210 nan 0.000 0.410 199 D N 1.356 121.710 120.400 -0.076 0.000 2.092 199 D HA -0.182 4.458 4.640 0.000 0.000 0.193 199 D C 2.243 178.513 176.300 -0.051 0.000 0.994 199 D CA 1.747 55.688 54.000 -0.099 0.000 0.828 199 D CB -0.361 40.332 40.800 -0.179 0.000 0.963 199 D HN 0.345 nan 8.370 nan 0.000 0.450 200 A N 0.435 123.247 122.820 -0.014 0.000 1.902 200 A HA -0.081 4.239 4.320 0.000 0.000 0.217 200 A C 2.296 179.886 177.584 0.010 0.000 1.181 200 A CA 0.959 53.004 52.037 0.013 0.000 0.623 200 A CB -0.638 18.387 19.000 0.043 0.000 0.818 200 A HN 0.229 nan 8.150 nan 0.000 0.443 201 L N -1.272 119.961 121.223 0.017 0.000 2.509 201 L HA 0.183 4.523 4.340 0.000 0.000 0.222 201 L C 1.559 178.402 176.870 -0.046 0.000 1.123 201 L CA 0.430 55.274 54.840 0.008 0.000 0.856 201 L CB -0.375 41.721 42.059 0.063 0.000 0.985 201 L HN 0.569 nan 8.230 nan 0.000 0.456 202 G N 1.408 110.166 108.800 -0.070 0.000 2.295 202 G HA2 -0.246 3.714 3.960 0.000 0.000 0.287 202 G HA3 -0.246 3.714 3.960 0.000 0.000 0.287 202 G C 0.055 174.864 174.900 -0.152 0.000 1.055 202 G CA 0.575 45.617 45.100 -0.095 0.000 0.922 202 G HN 0.323 nan 8.290 nan 0.000 0.503 203 T N -0.903 113.499 114.554 -0.253 0.000 2.903 203 T HA 0.590 4.940 4.350 0.000 0.000 0.299 203 T C -0.525 173.787 174.700 -0.647 0.000 1.093 203 T CA -0.641 61.211 62.100 -0.414 0.000 1.002 203 T CB 2.463 71.042 68.868 -0.482 0.000 1.127 203 T HN 0.275 nan 8.240 nan 0.000 0.488 204 E N 0.642 120.517 120.200 -0.542 0.000 2.248 204 E HA 0.686 5.036 4.350 0.000 0.000 0.272 204 E C -1.505 174.752 176.600 -0.572 0.000 1.008 204 E CA -0.508 55.626 56.400 -0.445 0.000 0.856 204 E CB 0.708 30.288 29.700 -0.200 0.000 1.120 204 E HN 0.453 nan 8.360 nan 0.000 0.397 205 F N 0.981 120.924 119.950 -0.010 0.000 2.563 205 F HA 0.425 4.952 4.527 0.000 0.000 0.316 205 F C 0.534 176.333 175.800 -0.002 0.000 1.076 205 F CA -0.923 57.073 58.000 -0.006 0.000 0.921 205 F CB 1.916 40.914 39.000 -0.004 0.000 1.209 205 F HN 0.470 nan 8.300 nan 0.000 0.462 206 S N 1.010 116.837 115.700 0.210 0.000 2.745 206 S HA 0.329 4.799 4.470 0.000 0.000 0.292 206 S C 0.869 175.530 174.600 0.103 0.000 1.127 206 S CA -0.623 57.647 58.200 0.115 0.000 1.007 206 S CB 1.313 64.559 63.200 0.076 0.000 1.165 206 S HN 0.802 nan 8.310 nan 0.000 0.544 207 K N 0.188 120.627 120.400 0.064 0.000 2.365 207 K HA 0.049 4.369 4.320 0.000 0.000 0.199 207 K C 0.411 177.029 176.600 0.031 0.000 1.045 207 K CA 0.962 57.276 56.287 0.045 0.000 0.962 207 K CB -0.480 32.042 32.500 0.037 0.000 0.759 207 K HN 0.432 nan 8.250 nan 0.000 0.469 208 N N 1.079 119.802 118.700 0.038 0.000 2.230 208 N HA 0.002 4.742 4.740 0.000 0.000 0.202 208 N C -0.126 175.400 175.510 0.028 0.000 1.119 208 N CA 0.306 53.372 53.050 0.026 0.000 0.851 208 N CB 0.705 39.208 38.487 0.028 0.000 0.990 208 N HN 0.247 nan 8.380 nan 0.000 0.497 209 D N 0.152 120.578 120.400 0.043 0.000 2.360 209 D HA 0.208 4.848 4.640 0.000 0.000 0.210 209 D C 0.542 176.784 176.300 -0.095 0.000 1.047 209 D CA 0.289 54.319 54.000 0.050 0.000 0.854 209 D CB 1.211 42.151 40.800 0.232 0.000 0.936 209 D HN 0.186 nan 8.370 nan 0.000 0.514 210 L N -0.224 120.929 121.223 -0.118 0.000 2.283 210 L HA 0.531 4.871 4.340 0.000 0.000 0.259 210 L C -0.410 176.397 176.870 -0.105 0.000 1.027 210 L CA -0.885 53.839 54.840 -0.193 0.000 0.828 210 L CB 2.740 44.647 42.059 -0.255 0.000 1.380 210 L HN -0.291 nan 8.230 nan 0.000 0.425 211 E N 0.317 120.451 120.200 -0.110 0.000 2.290 211 E HA 0.619 4.969 4.350 0.000 0.000 0.274 211 E C -1.999 174.554 176.600 -0.079 0.000 0.889 211 E CA -0.463 55.894 56.400 -0.073 0.000 0.760 211 E CB 2.656 32.324 29.700 -0.053 0.000 1.206 211 E HN 0.277 nan 8.360 nan 0.000 0.419 212 V N 2.323 122.193 119.914 -0.074 0.000 2.789 212 V HA 0.830 4.950 4.120 0.000 0.000 0.311 212 V C 0.077 176.072 176.094 -0.164 0.000 1.073 212 V CA -0.553 61.693 62.300 -0.090 0.000 0.921 212 V CB 2.069 33.857 31.823 -0.058 0.000 1.009 212 V HN 0.732 nan 8.190 nan 0.000 0.426 213 G N 1.907 110.587 108.800 -0.200 0.000 2.591 213 G HA2 0.706 4.666 3.960 0.000 0.000 0.306 213 G HA3 0.706 4.666 3.960 0.000 0.000 0.306 213 G C -1.611 172.942 174.900 -0.578 0.000 1.334 213 G CA -0.586 44.257 45.100 -0.427 0.000 0.981 213 G HN 0.603 nan 8.290 nan 0.000 0.491 214 V N 0.481 119.671 119.914 -1.207 0.000 2.638 214 V HA 0.801 4.921 4.120 0.000 0.000 0.306 214 V C 0.102 175.562 176.094 -1.056 0.000 1.052 214 V CA -0.912 60.711 62.300 -1.128 0.000 0.885 214 V CB 1.546 32.365 31.823 -1.673 0.000 0.999 214 V HN 1.191 nan 8.190 nan 0.000 0.424 215 A N 3.119 125.727 122.820 -0.354 0.000 2.318 215 A HA 0.938 5.258 4.320 0.000 0.000 0.317 215 A C 0.066 177.632 177.584 -0.029 0.000 1.159 215 A CA -0.143 51.871 52.037 -0.038 0.000 0.799 215 A CB 1.410 20.535 19.000 0.208 0.000 1.194 215 A HN 1.059 nan 8.150 nan 0.000 0.479 216 T N -0.827 113.751 114.554 0.039 0.000 2.742 216 T HA 0.623 4.973 4.350 0.000 0.000 0.282 216 T C -0.160 174.601 174.700 0.102 0.000 1.025 216 T CA -0.912 61.239 62.100 0.086 0.000 1.020 216 T CB 0.758 69.703 68.868 0.129 0.000 1.317 216 T HN 0.558 nan 8.240 nan 0.000 0.538 217 K N 1.815 122.274 120.400 0.099 0.000 2.430 217 K HA 0.174 4.494 4.320 0.000 0.000 0.280 217 K C -0.077 176.577 176.600 0.090 0.000 1.063 217 K CA 0.744 57.083 56.287 0.087 0.000 1.071 217 K CB -1.288 31.259 32.500 0.079 0.000 0.899 217 K HN 0.697 nan 8.250 nan 0.000 0.473 221 F N 6.350 126.354 119.950 0.089 0.000 2.482 221 F HA 0.721 5.248 4.527 0.000 0.000 0.331 221 F C -1.458 174.371 175.800 0.047 0.000 1.115 221 F CA -0.535 57.446 58.000 -0.032 0.000 0.955 221 F CB 0.847 39.817 39.000 -0.049 0.000 1.136 221 F HN 0.430 nan 8.300 nan 0.000 0.452 222 F N 1.774 121.144 119.950 -0.966 0.000 2.664 222 F HA 0.823 5.350 4.527 0.000 0.000 0.317 222 F C -0.989 174.292 175.800 -0.865 0.000 1.108 222 F CA -0.924 56.664 58.000 -0.687 0.000 0.957 222 F CB 1.265 40.025 39.000 -0.401 0.000 1.365 222 F HN 0.516 nan 8.300 nan 0.000 0.475 223 T N -0.027 114.330 114.554 -0.328 0.000 2.918 223 T HA 0.733 5.083 4.350 0.000 0.000 0.286 223 T C -0.544 174.123 174.700 -0.056 0.000 1.026 223 T CA -0.868 61.059 62.100 -0.287 0.000 1.031 223 T CB 1.536 70.316 68.868 -0.147 0.000 1.046 223 T HN 0.787 nan 8.240 nan 0.000 0.479 224 L N 2.131 123.317 121.223 -0.061 0.000 2.439 224 L HA 0.554 4.894 4.340 0.000 0.000 0.259 224 L C 1.092 177.978 176.870 0.027 0.000 1.129 224 L CA -1.006 53.860 54.840 0.044 0.000 0.803 224 L CB 1.143 43.245 42.059 0.072 0.000 1.161 224 L HN 0.985 nan 8.230 nan 0.000 0.462 225 S N -0.100 115.629 115.700 0.048 0.000 2.722 225 S HA 0.492 4.962 4.470 0.000 0.000 0.292 225 S C 0.878 175.496 174.600 0.030 0.000 1.135 225 S CA -0.211 58.006 58.200 0.028 0.000 1.003 225 S CB 1.624 64.842 63.200 0.029 0.000 1.067 225 S HN 0.677 nan 8.310 nan 0.000 0.546 226 A N 0.722 123.554 122.820 0.020 0.000 1.948 226 A HA -0.129 4.191 4.320 0.000 0.000 0.220 226 A C 2.077 179.680 177.584 0.031 0.000 1.177 226 A CA 1.669 53.719 52.037 0.021 0.000 0.636 226 A CB -0.928 18.082 19.000 0.017 0.000 0.815 226 A HN 0.824 nan 8.150 nan 0.000 0.449 227 E N 0.136 120.355 120.200 0.033 0.000 2.072 227 E HA -0.121 4.229 4.350 0.000 0.000 0.190 227 E C 1.766 178.397 176.600 0.052 0.000 0.982 227 E CA 1.199 57.621 56.400 0.037 0.000 0.803 227 E CB -0.722 28.996 29.700 0.030 0.000 0.755 227 E HN 0.811 nan 8.360 nan 0.000 0.453 228 N N 0.703 119.444 118.700 0.070 0.000 2.149 228 N HA -0.123 4.618 4.740 0.000 0.000 0.188 228 N C 1.906 177.482 175.510 0.111 0.000 1.019 228 N CA 0.740 53.858 53.050 0.112 0.000 0.857 228 N CB 0.003 38.583 38.487 0.155 0.000 0.997 228 N HN 0.101 nan 8.380 nan 0.000 0.426 229 I N 1.047 121.666 120.570 0.083 0.000 2.133 229 I HA -0.190 3.980 4.170 0.000 0.000 0.238 229 I C 2.504 178.657 176.117 0.060 0.000 1.074 229 I CA 1.187 62.529 61.300 0.070 0.000 1.342 229 I CB -0.923 37.102 38.000 0.041 0.000 1.053 229 I HN 0.149 nan 8.210 nan 0.000 0.404 230 E N 1.661 121.891 120.200 0.049 0.000 2.086 230 E HA -0.318 4.032 4.350 0.000 0.000 0.205 230 E C 2.047 178.672 176.600 0.040 0.000 1.027 230 E CA 2.238 58.664 56.400 0.043 0.000 0.830 230 E CB -0.341 29.380 29.700 0.035 0.000 0.751 230 E HN 0.468 nan 8.360 nan 0.000 0.456 231 E N -0.602 119.622 120.200 0.040 0.000 2.097 231 E HA -0.301 4.049 4.350 0.000 0.000 0.196 231 E C 2.219 178.836 176.600 0.029 0.000 1.000 231 E CA 1.392 57.810 56.400 0.030 0.000 0.804 231 E CB -0.132 29.586 29.700 0.029 0.000 0.740 231 E HN 0.050 nan 8.360 nan 0.000 0.454 232 R N -0.167 120.361 120.500 0.046 0.000 2.075 232 R HA -0.082 4.258 4.340 0.000 0.000 0.232 232 R C 2.245 178.575 176.300 0.049 0.000 1.126 232 R CA 0.826 56.956 56.100 0.050 0.000 0.963 232 R CB -0.488 29.863 30.300 0.084 0.000 0.858 232 R HN 0.213 nan 8.270 nan 0.000 0.435 233 L N -0.469 120.786 121.223 0.054 0.000 2.027 233 L HA -0.109 4.231 4.340 0.000 0.000 0.206 233 L C 2.138 179.032 176.870 0.041 0.000 1.074 233 L CA 1.418 56.292 54.840 0.057 0.000 0.745 233 L CB -0.753 41.345 42.059 0.065 0.000 0.898 233 L HN 0.000 nan 8.230 nan 0.000 0.433 234 V N -0.300 119.633 119.914 0.032 0.000 2.392 234 V HA -0.334 3.786 4.120 0.000 0.000 0.249 234 V C 2.705 178.809 176.094 0.017 0.000 1.059 234 V CA 1.583 63.896 62.300 0.021 0.000 1.051 234 V CB -1.199 30.634 31.823 0.017 0.000 0.658 234 V HN 0.529 nan 8.190 nan 0.000 0.455 235 A N 0.994 123.824 122.820 0.017 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 0.017 0.000 1.190 235 A CA 2.162 54.206 52.037 0.012 0.000 0.617 235 A CB -0.642 18.362 19.000 0.007 0.000 0.827 235 A HN 0.692 nan 8.150 nan 0.000 0.443 236 I N -2.558 118.027 120.570 0.026 0.000 2.454 236 I HA -0.099 4.071 4.170 0.000 0.000 0.254 236 I C 2.358 178.483 176.117 0.014 0.000 1.156 236 I CA 1.454 62.768 61.300 0.025 0.000 1.433 236 I CB -0.615 37.405 38.000 0.033 0.000 1.082 236 I HN 0.205 nan 8.210 nan 0.000 0.432 237 A N 1.555 124.383 122.820 0.014 0.000 1.933 237 A HA -0.151 4.169 4.320 0.000 0.000 0.218 237 A C 1.783 179.369 177.584 0.003 0.000 1.175 237 A CA 1.395 53.435 52.037 0.007 0.000 0.628 237 A CB -0.706 18.300 19.000 0.009 0.000 0.814 237 A HN 0.659 nan 8.150 nan 0.000 0.444 238 E N -0.615 119.588 120.200 0.006 0.000 2.422 238 E HA 0.121 4.471 4.350 0.000 0.000 0.267 238 E C 0.567 177.170 176.600 0.005 0.000 1.466 238 E CA -0.072 56.331 56.400 0.004 0.000 1.767 238 E CB 0.046 29.749 29.700 0.004 0.000 1.471 238 E HN 0.708 nan 8.360 nan 0.000 0.446 239 Q N -0.247 119.555 119.800 0.004 0.000 1.925 239 Q HA 0.028 4.368 4.340 0.000 0.000 0.211 239 Q C -0.141 175.859 176.000 0.000 0.000 0.698 239 Q CA -0.050 55.757 55.803 0.006 0.000 0.840 239 Q CB 0.877 29.622 28.738 0.013 0.000 1.218 239 Q HN 0.189 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