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 3e9b_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTA SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.719 176.600 0.198 0.000 0.988 6 K CA 0.000 56.366 56.287 0.131 0.000 0.838 6 K CB 0.000 32.611 32.500 0.186 0.000 1.064 7 P HA 0.377 nan 4.420 nan 0.000 0.276 7 P C -0.635 176.693 177.300 0.047 0.000 1.261 7 P CA -0.460 62.698 63.100 0.097 0.000 0.800 7 P CB 1.089 32.817 31.700 0.046 0.000 1.066 8 I N 0.184 120.728 120.570 -0.042 0.000 2.569 8 I HA 0.358 4.558 4.170 0.050 0.000 0.296 8 I C 0.205 176.249 176.117 -0.120 0.000 1.028 8 I CA -0.611 60.585 61.300 -0.173 0.000 1.082 8 I CB 2.119 39.844 38.000 -0.458 0.000 1.264 8 I HN 0.387 nan 8.210 nan 0.000 0.429 9 E N 6.575 126.715 120.200 -0.100 0.000 2.255 9 E HA 0.367 4.747 4.350 0.050 0.000 0.256 9 E C -1.248 175.322 176.600 -0.050 0.000 0.887 9 E CA -0.630 55.738 56.400 -0.054 0.000 0.782 9 E CB 1.124 30.813 29.700 -0.019 0.000 1.214 9 E HN 0.360 nan 8.360 nan 0.000 0.417 10 I N 5.613 126.158 120.570 -0.041 0.000 2.496 10 I HA 0.228 4.428 4.170 0.050 0.000 0.285 10 I C 0.204 176.337 176.117 0.027 0.000 1.080 10 I CA -0.178 61.109 61.300 -0.021 0.000 1.404 10 I CB 0.451 38.434 38.000 -0.028 0.000 1.403 10 I HN 0.630 nan 8.210 nan 0.000 0.539 11 I N 4.908 125.493 120.570 0.025 0.000 2.439 11 I HA 0.336 4.536 4.170 0.050 0.000 0.285 11 I C 0.615 176.771 176.117 0.066 0.000 1.021 11 I CA -0.521 60.806 61.300 0.044 0.000 1.091 11 I CB 1.966 39.952 38.000 -0.025 0.000 1.242 11 I HN 0.606 nan 8.210 nan 0.000 0.439 12 G N 4.318 113.169 108.800 0.085 0.000 2.380 12 G HA2 0.528 4.518 3.960 0.050 0.000 0.262 12 G HA3 0.528 4.518 3.960 0.050 0.000 0.262 12 G C -0.073 174.902 174.900 0.126 0.000 1.243 12 G CA -0.278 44.873 45.100 0.086 0.000 0.865 12 G HN 0.764 nan 8.290 nan 0.000 0.513 13 A N 4.574 127.509 122.820 0.191 0.000 3.204 13 A HA 0.584 4.934 4.320 0.050 0.000 0.327 13 A C -2.078 175.763 177.584 0.428 0.000 0.998 13 A CA -1.175 51.079 52.037 0.362 0.000 0.891 13 A CB 1.005 20.180 19.000 0.290 0.000 1.061 13 A HN 0.488 nan 8.150 nan 0.000 0.478 14 P HA 0.155 nan 4.420 nan 0.000 0.244 14 P C -0.884 176.731 177.300 0.525 0.000 1.723 14 P CA 0.467 63.787 63.100 0.366 0.000 1.110 14 P CB -0.569 31.270 31.700 0.231 0.000 1.972 15 F N 1.911 121.973 119.950 0.187 0.000 2.577 15 F HA 0.454 5.003 4.527 0.037 0.000 0.318 15 F C 0.818 176.611 175.800 -0.012 0.000 1.065 15 F CA -0.411 57.579 58.000 -0.016 0.000 0.929 15 F CB 2.335 41.109 39.000 -0.377 0.000 1.237 15 F HN 0.073 nan 8.300 nan 0.000 0.468 16 S N 1.387 116.679 115.700 -0.680 0.000 2.800 16 S HA 0.147 4.647 4.470 0.050 0.000 0.266 16 S C 0.652 174.923 174.600 -0.548 0.000 1.029 16 S CA -0.460 57.492 58.200 -0.412 0.000 1.302 16 S CB -0.047 63.019 63.200 -0.223 0.000 1.212 16 S HN 0.532 nan 8.310 nan 0.000 0.683 17 K N 1.935 121.684 120.400 -1.085 0.000 2.574 17 K HA 0.139 4.489 4.320 0.050 0.000 0.193 17 K C 1.628 178.106 176.600 -0.204 0.000 1.035 17 K CA 0.871 56.804 56.287 -0.590 0.000 0.982 17 K CB -0.650 31.502 32.500 -0.580 0.000 0.795 17 K HN 0.603 nan 8.250 nan 0.000 0.491 18 G N 0.919 109.641 108.800 -0.129 0.000 2.551 18 G HA2 -0.120 3.870 3.960 0.050 0.000 0.216 18 G HA3 -0.120 3.870 3.960 0.050 0.000 0.216 18 G C 0.535 175.285 174.900 -0.249 0.000 1.137 18 G CA 0.246 45.344 45.100 -0.002 0.000 0.798 18 G HN 0.394 nan 8.290 nan 0.000 0.536 19 Q N -1.504 118.080 119.800 -0.359 0.000 2.605 19 Q HA 0.587 4.957 4.340 0.050 0.000 0.296 19 Q C -2.562 173.290 176.000 -0.247 0.000 1.056 19 Q CA -1.747 53.750 55.803 -0.510 0.000 0.778 19 Q CB 1.228 29.447 28.738 -0.866 0.000 1.497 19 Q HN -0.135 nan 8.270 nan 0.000 0.443 20 P HA 0.003 nan 4.420 nan 0.000 0.220 20 P C -0.543 176.711 177.300 -0.076 0.000 1.152 20 P CA 0.733 63.775 63.100 -0.096 0.000 0.812 20 P CB 0.303 31.969 31.700 -0.057 0.000 0.792 21 R N 0.812 121.271 120.500 -0.068 0.000 2.272 21 R HA 0.381 4.751 4.340 0.050 0.000 0.334 21 R C 0.858 177.129 176.300 -0.048 0.000 1.117 21 R CA -0.299 55.776 56.100 -0.041 0.000 0.966 21 R CB -0.025 30.268 30.300 -0.011 0.000 1.049 21 R HN 0.077 nan 8.270 nan 0.000 0.477 22 G N 0.605 109.376 108.800 -0.048 0.000 2.484 22 G HA2 0.323 4.313 3.960 0.050 0.000 0.235 22 G HA3 0.323 4.313 3.960 0.050 0.000 0.235 22 G C 0.868 175.752 174.900 -0.026 0.000 1.282 22 G CA 0.409 45.479 45.100 -0.050 0.000 0.857 22 G HN 0.707 nan 8.290 nan 0.000 0.571 23 G N -0.674 108.114 108.800 -0.021 0.000 2.905 23 G HA2 -0.159 3.831 3.960 0.050 0.000 0.196 23 G HA3 -0.159 3.831 3.960 0.050 0.000 0.196 23 G C 1.437 176.345 174.900 0.014 0.000 1.044 23 G CA 0.693 45.794 45.100 0.001 0.000 0.778 23 G HN 1.811 nan 8.290 nan 0.000 0.474 24 V N -0.118 119.804 119.914 0.013 0.000 2.867 24 V HA 0.111 4.261 4.120 0.050 0.000 0.260 24 V C 1.992 178.117 176.094 0.051 0.000 1.099 24 V CA 2.646 64.969 62.300 0.037 0.000 1.122 24 V CB -0.584 31.267 31.823 0.047 0.000 0.708 24 V HN 0.527 nan 8.190 nan 0.000 0.490 25 E N 0.674 120.896 120.200 0.037 0.000 2.265 25 E HA -0.140 4.240 4.350 0.050 0.000 0.196 25 E C 1.910 178.556 176.600 0.077 0.000 0.996 25 E CA 1.079 57.522 56.400 0.072 0.000 0.832 25 E CB -0.161 29.568 29.700 0.048 0.000 0.756 25 E HN 0.662 nan 8.360 nan 0.000 0.491 26 K N -0.091 120.340 120.400 0.052 0.000 2.444 26 K HA 0.050 4.400 4.320 0.050 0.000 0.193 26 K C 1.855 178.482 176.600 0.045 0.000 1.024 26 K CA 0.272 56.586 56.287 0.044 0.000 1.077 26 K CB 0.469 32.987 32.500 0.031 0.000 0.833 26 K HN 0.112 nan 8.250 nan 0.000 0.517 27 G N 2.875 111.707 108.800 0.054 0.000 2.480 27 G HA2 -0.201 3.789 3.960 0.050 0.000 0.216 27 G HA3 -0.201 3.789 3.960 0.050 0.000 0.216 27 G C -1.031 173.896 174.900 0.045 0.000 1.200 27 G CA 0.611 45.741 45.100 0.049 0.000 0.782 27 G HN 0.188 nan 8.290 nan 0.000 0.554 28 P HA -0.078 nan 4.420 nan 0.000 0.216 28 P C 2.143 179.462 177.300 0.033 0.000 1.150 28 P CA 2.064 65.193 63.100 0.048 0.000 0.843 28 P CB -0.129 31.610 31.700 0.067 0.000 0.787 29 A N -0.391 122.449 122.820 0.033 0.000 1.969 29 A HA -0.033 4.317 4.320 0.050 0.000 0.218 29 A C 2.270 179.865 177.584 0.018 0.000 1.169 29 A CA 1.787 53.838 52.037 0.022 0.000 0.635 29 A CB -1.477 17.536 19.000 0.022 0.000 0.810 29 A HN 0.188 nan 8.150 nan 0.000 0.445 30 A N -0.134 122.699 122.820 0.022 0.000 1.898 30 A HA 0.009 4.359 4.320 0.050 0.000 0.216 30 A C 2.147 179.739 177.584 0.015 0.000 1.181 30 A CA 1.389 53.437 52.037 0.019 0.000 0.620 30 A CB -0.563 18.450 19.000 0.023 0.000 0.819 30 A HN 0.455 nan 8.150 nan 0.000 0.442 31 L N -0.933 120.298 121.223 0.014 0.000 2.017 31 L HA -0.197 4.173 4.340 0.050 0.000 0.208 31 L C 2.876 179.747 176.870 0.002 0.000 1.073 31 L CA 1.561 56.405 54.840 0.006 0.000 0.745 31 L CB -0.495 41.566 42.059 0.003 0.000 0.894 31 L HN 0.337 nan 8.230 nan 0.000 0.432 32 R N 0.135 120.637 120.500 0.003 0.000 2.081 32 R HA -0.202 4.168 4.340 0.050 0.000 0.235 32 R C 2.271 178.571 176.300 -0.001 0.000 1.131 32 R CA 1.289 57.388 56.100 -0.002 0.000 0.960 32 R CB -0.347 29.952 30.300 -0.001 0.000 0.856 32 R HN 0.277 nan 8.270 nan 0.000 0.436 33 K N 0.838 121.240 120.400 0.003 0.000 2.360 33 K HA -0.072 4.278 4.320 0.050 0.000 0.201 33 K C 1.399 178.002 176.600 0.005 0.000 1.046 33 K CA 1.167 57.456 56.287 0.004 0.000 0.945 33 K CB 0.072 32.576 32.500 0.007 0.000 0.750 33 K HN 0.157 nan 8.250 nan 0.000 0.464 34 A N 0.153 122.976 122.820 0.005 0.000 2.275 34 A HA 0.236 4.586 4.320 0.050 0.000 0.212 34 A C 1.116 178.701 177.584 0.002 0.000 1.201 34 A CA 0.552 52.592 52.037 0.006 0.000 0.843 34 A CB -0.211 18.793 19.000 0.008 0.000 0.873 34 A HN 0.462 nan 8.150 nan 0.000 0.492 35 G N -0.784 108.015 108.800 -0.002 0.000 2.147 35 G HA2 -0.266 3.724 3.960 0.050 0.000 0.244 35 G HA3 -0.266 3.724 3.960 0.050 0.000 0.244 35 G C 0.766 175.660 174.900 -0.010 0.000 1.005 35 G CA 0.583 45.680 45.100 -0.005 0.000 0.713 35 G HN 0.948 nan 8.290 nan 0.000 0.515 36 L N 0.446 121.662 121.223 -0.012 0.000 1.990 36 L HA -0.039 4.331 4.340 0.050 0.000 0.213 36 L C 2.788 179.640 176.870 -0.030 0.000 1.072 36 L CA 2.964 57.792 54.840 -0.019 0.000 0.755 36 L CB -1.003 41.044 42.059 -0.019 0.000 0.889 36 L HN 0.336 nan 8.230 nan 0.000 0.432 37 V N 0.017 119.913 119.914 -0.031 0.000 2.332 37 V HA -0.294 3.856 4.120 0.050 0.000 0.248 37 V C 2.583 178.655 176.094 -0.036 0.000 1.055 37 V CA 2.067 64.342 62.300 -0.041 0.000 1.038 37 V CB -0.801 31.002 31.823 -0.033 0.000 0.651 37 V HN 0.495 nan 8.190 nan 0.000 0.450 38 E N 0.076 120.261 120.200 -0.024 0.000 2.106 38 E HA -0.147 4.233 4.350 0.050 0.000 0.192 38 E C 2.188 178.778 176.600 -0.017 0.000 0.984 38 E CA 0.901 57.290 56.400 -0.019 0.000 0.806 38 E CB -0.243 29.450 29.700 -0.013 0.000 0.750 38 E HN 0.549 nan 8.360 nan 0.000 0.458 39 K N 0.241 120.632 120.400 -0.016 0.000 2.217 39 K HA 0.005 4.355 4.320 0.050 0.000 0.202 39 K C 2.057 178.648 176.600 -0.015 0.000 1.051 39 K CA 0.577 56.857 56.287 -0.011 0.000 0.952 39 K CB -0.024 32.471 32.500 -0.008 0.000 0.736 39 K HN 0.114 nan 8.250 nan 0.000 0.453 40 L N 1.219 122.421 121.223 -0.034 0.000 2.056 40 L HA -0.167 4.203 4.340 0.050 0.000 0.207 40 L C 2.133 178.981 176.870 -0.037 0.000 1.078 40 L CA 1.327 56.132 54.840 -0.059 0.000 0.749 40 L CB -0.175 41.803 42.059 -0.135 0.000 0.901 40 L HN 0.106 nan 8.230 nan 0.000 0.433 41 K N -0.083 120.297 120.400 -0.033 0.000 2.211 41 K HA -0.218 4.132 4.320 0.050 0.000 0.204 41 K C 1.631 178.232 176.600 0.000 0.000 1.047 41 K CA 1.249 57.526 56.287 -0.016 0.000 0.935 41 K CB -0.069 32.419 32.500 -0.019 0.000 0.728 41 K HN 0.373 nan 8.250 nan 0.000 0.452 42 E N 0.522 120.723 120.200 0.001 0.000 2.502 42 E HA -0.053 4.327 4.350 0.050 0.000 0.194 42 E C 0.734 177.344 176.600 0.017 0.000 1.062 42 E CA 0.425 56.829 56.400 0.007 0.000 0.867 42 E CB 0.213 29.916 29.700 0.004 0.000 0.888 42 E HN 0.386 nan 8.360 nan 0.000 0.510 43 T N -2.131 112.446 114.554 0.038 0.000 2.914 43 T HA 0.149 4.529 4.350 0.050 0.000 0.313 43 T C 1.082 175.816 174.700 0.056 0.000 1.137 43 T CA -0.549 61.591 62.100 0.067 0.000 0.946 43 T CB 0.566 69.525 68.868 0.153 0.000 1.558 43 T HN -0.101 nan 8.240 nan 0.000 0.565 44 E N -0.685 119.545 120.200 0.050 0.000 2.481 44 E HA 0.090 4.470 4.350 0.050 0.000 0.195 44 E C -0.480 176.033 176.600 -0.144 0.000 1.047 44 E CA 0.166 56.519 56.400 -0.078 0.000 0.867 44 E CB -0.032 29.572 29.700 -0.160 0.000 0.858 44 E HN 0.491 nan 8.360 nan 0.000 0.513 45 Y N 1.048 121.346 120.300 -0.004 0.000 2.307 45 Y HA 0.170 4.751 4.550 0.052 0.000 0.324 45 Y C 0.751 176.616 175.900 -0.058 0.000 1.238 45 Y CA -0.906 57.178 58.100 -0.028 0.000 1.280 45 Y CB 0.594 39.014 38.460 -0.067 0.000 1.248 45 Y HN -0.164 nan 8.280 nan 0.000 0.508 46 N N 1.020 119.782 118.700 0.103 0.000 2.479 46 N HA 0.443 5.213 4.740 0.050 0.000 0.285 46 N C -1.187 174.329 175.510 0.009 0.000 1.075 46 N CA -0.258 52.812 53.050 0.034 0.000 0.967 46 N CB 1.870 40.368 38.487 0.019 0.000 1.137 46 N HN 0.258 nan 8.380 nan 0.000 0.472 47 V N 1.726 121.625 119.914 -0.024 0.000 2.769 47 V HA 0.541 4.691 4.120 0.050 0.000 0.312 47 V C 0.161 176.229 176.094 -0.044 0.000 1.061 47 V CA -0.825 61.437 62.300 -0.063 0.000 0.931 47 V CB 2.458 34.224 31.823 -0.096 0.000 1.010 47 V HN 0.520 nan 8.190 nan 0.000 0.433 48 R N 1.816 122.289 120.500 -0.046 0.000 2.621 48 R HA 0.392 4.762 4.340 0.050 0.000 0.284 48 R C -1.887 174.403 176.300 -0.018 0.000 0.998 48 R CA -0.514 55.572 56.100 -0.023 0.000 0.895 48 R CB 2.127 32.423 30.300 -0.006 0.000 1.195 48 R HN 0.853 nan 8.270 nan 0.000 0.450 49 D N 2.027 122.421 120.400 -0.011 0.000 2.414 49 D HA 0.071 4.741 4.640 0.050 0.000 0.232 49 D C 0.724 177.039 176.300 0.024 0.000 1.070 49 D CA -0.138 53.864 54.000 0.003 0.000 0.839 49 D CB 0.710 41.501 40.800 -0.015 0.000 1.079 49 D HN 0.578 nan 8.370 nan 0.000 0.521 50 H N 3.787 122.835 119.070 -0.037 0.000 2.546 50 H HA 0.049 4.635 4.556 0.050 0.000 0.277 50 H C 0.894 176.198 175.328 -0.040 0.000 1.004 50 H CA 1.492 57.519 56.048 -0.036 0.000 1.231 50 H CB 0.360 30.101 29.762 -0.034 0.000 1.382 50 H HN 0.708 nan 8.280 nan 0.000 0.580 51 G N 0.788 109.595 108.800 0.010 0.000 2.615 51 G HA2 -0.218 3.772 3.960 0.050 0.000 0.218 51 G HA3 -0.218 3.772 3.960 0.050 0.000 0.218 51 G C -1.185 173.740 174.900 0.040 0.000 1.339 51 G CA -0.054 45.029 45.100 -0.028 0.000 0.884 51 G HN 0.432 nan 8.290 nan 0.000 0.559 52 D N 0.102 120.496 120.400 -0.009 0.000 2.217 52 D HA 0.618 5.288 4.640 0.050 0.000 0.248 52 D C 0.668 176.920 176.300 -0.080 0.000 1.008 52 D CA -0.317 53.675 54.000 -0.013 0.000 0.914 52 D CB 1.408 42.195 40.800 -0.022 0.000 1.182 52 D HN 0.473 nan 8.370 nan 0.000 0.451 53 L N 0.601 121.709 121.223 -0.192 0.000 2.379 53 L HA 0.536 4.906 4.340 0.050 0.000 0.269 53 L C 0.370 176.853 176.870 -0.645 0.000 1.084 53 L CA -0.917 53.684 54.840 -0.397 0.000 0.802 53 L CB 1.157 42.894 42.059 -0.538 0.000 1.175 53 L HN 0.325 nan 8.230 nan 0.000 0.448 54 A N 2.626 125.146 122.820 -0.500 0.000 2.249 54 A HA 0.673 5.023 4.320 0.050 0.000 0.314 54 A C -0.874 176.481 177.584 -0.381 0.000 1.290 54 A CA -0.371 51.450 52.037 -0.360 0.000 0.893 54 A CB 0.035 18.940 19.000 -0.158 0.000 1.165 54 A HN 0.427 nan 8.150 nan 0.000 0.530 55 F N 1.589 121.575 119.950 0.060 0.000 2.377 55 F HA 0.461 5.024 4.527 0.061 0.000 0.328 55 F C 0.676 176.514 175.800 0.064 0.000 1.094 55 F CA -0.815 57.222 58.000 0.061 0.000 1.093 55 F CB 1.790 40.881 39.000 0.153 0.000 1.214 55 F HN 0.412 nan 8.300 nan 0.000 0.518 56 V N -0.109 119.949 119.914 0.240 0.000 2.318 56 V HA 0.278 4.428 4.120 0.050 0.000 0.271 56 V C -0.124 176.061 176.094 0.152 0.000 1.030 56 V CA -0.938 61.449 62.300 0.144 0.000 0.844 56 V CB 0.912 32.783 31.823 0.080 0.000 1.015 56 V HN 0.751 nan 8.190 nan 0.000 0.460 57 D N 4.463 124.949 120.400 0.142 0.000 2.389 57 D HA 0.040 4.710 4.640 0.050 0.000 0.263 57 D C 0.187 176.542 176.300 0.091 0.000 1.255 57 D CA 0.289 54.363 54.000 0.123 0.000 0.914 57 D CB 1.514 42.370 40.800 0.092 0.000 1.116 57 D HN 0.493 nan 8.370 nan 0.000 0.502 58 V N 7.577 127.547 119.914 0.093 0.000 2.637 58 V HA 0.040 4.190 4.120 0.050 0.000 0.296 58 V C -0.640 175.492 176.094 0.064 0.000 1.046 58 V CA -1.029 61.315 62.300 0.073 0.000 1.066 58 V CB 1.053 32.922 31.823 0.077 0.000 0.968 58 V HN 0.618 nan 8.190 nan 0.000 0.483 59 P HA -0.077 nan 4.420 nan 0.000 0.199 59 P C 0.430 177.759 177.300 0.048 0.000 1.169 59 P CA 0.918 64.045 63.100 0.046 0.000 0.900 59 P CB 0.098 31.822 31.700 0.040 0.000 0.733 60 N N 1.193 119.922 118.700 0.049 0.000 2.683 60 N HA -0.006 4.764 4.740 0.050 0.000 0.256 60 N C -0.111 175.438 175.510 0.065 0.000 1.270 60 N CA 0.297 53.378 53.050 0.052 0.000 0.954 60 N CB -1.092 37.425 38.487 0.050 0.000 1.289 60 N HN 0.240 nan 8.380 nan 0.000 0.508 61 D N 1.134 121.576 120.400 0.069 0.000 2.455 61 D HA 0.020 4.689 4.640 0.050 0.000 0.234 61 D C -0.213 176.139 176.300 0.088 0.000 1.224 61 D CA -0.168 53.884 54.000 0.086 0.000 0.999 61 D CB 0.073 40.927 40.800 0.090 0.000 1.072 61 D HN 0.203 nan 8.370 nan 0.000 0.514 62 S N 2.496 118.254 115.700 0.097 0.000 2.593 62 S HA 0.711 5.211 4.470 0.050 0.000 0.297 62 S C -2.448 172.230 174.600 0.130 0.000 1.112 62 S CA -1.566 56.691 58.200 0.095 0.000 1.043 62 S CB 1.518 64.768 63.200 0.082 0.000 1.054 62 S HN 0.114 nan 8.310 nan 0.000 0.516 63 P HA -0.008 nan 4.420 nan 0.000 0.267 63 P C -1.017 176.408 177.300 0.209 0.000 1.175 63 P CA 0.248 63.431 63.100 0.137 0.000 0.763 63 P CB 0.063 31.811 31.700 0.080 0.000 0.795 64 F N 3.663 123.651 119.950 0.062 0.000 2.334 64 F HA 0.216 4.765 4.527 0.036 0.000 0.343 64 F C 1.140 176.970 175.800 0.050 0.000 1.136 64 F CA 0.029 58.069 58.000 0.066 0.000 1.237 64 F CB -0.434 38.620 39.000 0.090 0.000 1.525 64 F HN 0.488 nan 8.300 nan 0.000 0.528 65 Q N 1.934 121.604 119.800 -0.217 0.000 3.458 65 Q HA -0.326 4.044 4.340 0.050 0.000 0.210 65 Q C 0.894 176.834 176.000 -0.099 0.000 2.737 65 Q CA 2.262 57.922 55.803 -0.239 0.000 0.294 65 Q CB -1.437 27.046 28.738 -0.424 0.000 0.233 65 Q HN 0.715 nan 8.270 nan 0.000 0.500 66 I N -1.509 119.032 120.570 -0.048 0.000 5.347 66 I HA 0.123 4.323 4.170 0.050 0.000 0.346 66 I C -0.368 175.773 176.117 0.039 0.000 1.177 66 I CA 0.048 61.345 61.300 -0.005 0.000 1.553 66 I CB 1.447 39.434 38.000 -0.022 0.000 1.757 66 I HN -0.007 nan 8.210 nan 0.000 0.603 67 V N 4.407 124.371 119.914 0.084 0.000 2.485 67 V HA 0.059 4.209 4.120 0.050 0.000 0.287 67 V C 0.064 176.233 176.094 0.125 0.000 1.022 67 V CA 0.338 62.705 62.300 0.112 0.000 1.067 67 V CB 0.466 32.393 31.823 0.173 0.000 0.967 67 V HN 0.178 nan 8.190 nan 0.000 0.479 68 K N 4.912 125.363 120.400 0.085 0.000 2.174 68 K HA 0.318 4.668 4.320 0.050 0.000 0.275 68 K C 0.469 177.131 176.600 0.104 0.000 1.015 68 K CA -0.557 55.779 56.287 0.080 0.000 0.933 68 K CB 0.277 32.800 32.500 0.038 0.000 1.025 68 K HN 0.675 nan 8.250 nan 0.000 0.463 69 N N 1.045 119.813 118.700 0.113 0.000 2.688 69 N HA -0.136 4.634 4.740 0.050 0.000 0.258 69 N C -2.363 173.273 175.510 0.209 0.000 1.016 69 N CA 0.192 53.324 53.050 0.137 0.000 0.747 69 N CB -1.182 37.366 38.487 0.103 0.000 0.895 69 N HN 0.481 nan 8.380 nan 0.000 0.543 70 P HA -0.146 nan 4.420 nan 0.000 0.211 70 P C 1.445 178.969 177.300 0.373 0.000 1.179 70 P CA 1.386 64.703 63.100 0.360 0.000 0.910 70 P CB 0.144 31.999 31.700 0.259 0.000 0.785 71 R N -0.382 120.246 120.500 0.213 0.000 2.117 71 R HA -0.111 4.259 4.340 0.050 0.000 0.243 71 R C 2.381 178.732 176.300 0.084 0.000 1.143 71 R CA 1.863 58.035 56.100 0.121 0.000 0.968 71 R CB -1.229 29.129 30.300 0.097 0.000 0.863 71 R HN 0.209 nan 8.270 nan 0.000 0.444 72 S N 0.256 116.041 115.700 0.143 0.000 2.368 72 S HA -0.066 4.434 4.470 0.050 0.000 0.224 72 S C 2.129 176.828 174.600 0.164 0.000 1.029 72 S CA 1.190 59.500 58.200 0.184 0.000 0.988 72 S CB -0.056 63.292 63.200 0.247 0.000 0.838 72 S HN 0.076 nan 8.310 nan 0.000 0.462 73 V N 1.678 121.726 119.914 0.223 0.000 2.453 73 V HA -0.055 4.095 4.120 0.050 0.000 0.247 73 V C 2.573 178.531 176.094 -0.226 0.000 1.048 73 V CA 1.745 64.117 62.300 0.119 0.000 1.049 73 V CB -1.445 30.625 31.823 0.412 0.000 0.672 73 V HN 0.562 nan 8.190 nan 0.000 0.457 74 G N 0.316 108.812 108.800 -0.506 0.000 2.453 74 G HA2 -0.325 3.665 3.960 0.050 0.000 0.215 74 G HA3 -0.325 3.665 3.960 0.050 0.000 0.215 74 G C 1.573 176.262 174.900 -0.352 0.000 1.201 74 G CA 1.227 45.657 45.100 -1.117 0.000 0.784 74 G HN 0.468 nan 8.290 nan 0.000 0.545 75 K N 1.225 121.478 120.400 -0.245 0.000 2.063 75 K HA 0.076 4.426 4.320 0.050 0.000 0.208 75 K C 2.632 179.067 176.600 -0.277 0.000 1.048 75 K CA 1.751 57.907 56.287 -0.218 0.000 0.928 75 K CB -0.769 31.672 32.500 -0.098 0.000 0.713 75 K HN 0.200 nan 8.250 nan 0.000 0.442 76 A N 1.128 123.725 122.820 -0.371 0.000 1.865 76 A HA -0.202 4.148 4.320 0.050 0.000 0.217 76 A C 2.048 179.350 177.584 -0.469 0.000 1.191 76 A CA 1.968 53.633 52.037 -0.620 0.000 0.623 76 A CB -0.824 17.169 19.000 -1.678 0.000 0.826 76 A HN 0.477 nan 8.150 nan 0.000 0.444 77 N N -0.597 117.859 118.700 -0.407 0.000 2.309 77 N HA -0.154 4.616 4.740 0.050 0.000 0.182 77 N C 1.762 177.035 175.510 -0.395 0.000 1.018 77 N CA 1.400 54.348 53.050 -0.170 0.000 0.876 77 N CB -0.207 38.378 38.487 0.162 0.000 0.972 77 N HN 0.803 nan 8.380 nan 0.000 0.434 78 E N 1.174 120.908 120.200 -0.777 0.000 2.072 78 E HA -0.165 4.214 4.350 0.050 0.000 0.191 78 E C 1.706 177.906 176.600 -0.666 0.000 0.985 78 E CA 0.911 56.472 56.400 -1.398 0.000 0.801 78 E CB 0.149 29.019 29.700 -1.382 0.000 0.750 78 E HN 0.366 nan 8.360 nan 0.000 0.452 79 Q N 0.153 119.736 119.800 -0.361 0.000 2.030 79 Q HA -0.195 4.175 4.340 0.050 0.000 0.204 79 Q C 2.373 178.298 176.000 -0.125 0.000 0.986 79 Q CA 1.482 57.184 55.803 -0.170 0.000 0.843 79 Q CB -0.254 28.483 28.738 -0.002 0.000 0.904 79 Q HN 0.278 nan 8.270 nan 0.000 0.420 80 L N 0.959 122.147 121.223 -0.058 0.000 2.012 80 L HA -0.196 4.174 4.340 0.050 0.000 0.210 80 L C 2.225 179.057 176.870 -0.063 0.000 1.073 80 L CA 2.206 57.036 54.840 -0.016 0.000 0.748 80 L CB -1.076 41.013 42.059 0.051 0.000 0.891 80 L HN 0.190 nan 8.230 nan 0.000 0.431 81 A N -0.347 122.405 122.820 -0.113 0.000 1.869 81 A HA -0.283 4.067 4.320 0.050 0.000 0.218 81 A C 2.480 180.019 177.584 -0.075 0.000 1.203 81 A CA 2.751 54.747 52.037 -0.069 0.000 0.638 81 A CB -1.481 17.428 19.000 -0.151 0.000 0.831 81 A HN 0.628 nan 8.150 nan 0.000 0.450 82 A N -0.967 121.768 122.820 -0.142 0.000 1.940 82 A HA -0.026 4.324 4.320 0.050 0.000 0.219 82 A C 2.248 179.782 177.584 -0.084 0.000 1.176 82 A CA 2.052 54.027 52.037 -0.104 0.000 0.631 82 A CB -0.930 17.994 19.000 -0.128 0.000 0.814 82 A HN 0.498 nan 8.150 nan 0.000 0.446 83 V N -0.742 119.108 119.914 -0.106 0.000 2.323 83 V HA -0.186 3.964 4.120 0.050 0.000 0.244 83 V C 2.529 178.545 176.094 -0.131 0.000 1.041 83 V CA 1.782 63.990 62.300 -0.153 0.000 1.025 83 V CB -0.792 30.892 31.823 -0.231 0.000 0.656 83 V HN 0.354 nan 8.190 nan 0.000 0.451 84 V N 0.512 120.381 119.914 -0.075 0.000 2.343 84 V HA -0.256 3.894 4.120 0.050 0.000 0.247 84 V C 2.759 178.854 176.094 0.001 0.000 1.051 84 V CA 2.005 64.289 62.300 -0.027 0.000 1.036 84 V CB -1.125 30.721 31.823 0.039 0.000 0.654 84 V HN 0.550 nan 8.190 nan 0.000 0.451 85 A N 0.061 122.888 122.820 0.011 0.000 1.908 85 A HA -0.290 4.060 4.320 0.050 0.000 0.218 85 A C 2.196 179.782 177.584 0.004 0.000 1.181 85 A CA 2.236 54.289 52.037 0.026 0.000 0.627 85 A CB -0.518 18.494 19.000 0.020 0.000 0.818 85 A HN 0.589 nan 8.150 nan 0.000 0.445 86 E N 0.130 120.318 120.200 -0.021 0.000 2.051 86 E HA -0.164 4.216 4.350 0.050 0.000 0.192 86 E C 2.168 178.758 176.600 -0.016 0.000 0.991 86 E CA 2.535 58.922 56.400 -0.022 0.000 0.799 86 E CB -0.694 28.984 29.700 -0.035 0.000 0.748 86 E HN 0.650 nan 8.360 nan 0.000 0.449 87 T N -1.414 113.120 114.554 -0.034 0.000 2.777 87 T HA -0.161 4.219 4.350 0.050 0.000 0.266 87 T C 1.855 176.559 174.700 0.007 0.000 1.040 87 T CA 1.197 63.284 62.100 -0.022 0.000 1.141 87 T CB -0.316 68.522 68.868 -0.051 0.000 0.868 87 T HN 0.063 nan 8.240 nan 0.000 0.444 88 Q N 1.281 121.092 119.800 0.018 0.000 2.084 88 Q HA -0.096 4.274 4.340 0.050 0.000 0.202 88 Q C 2.396 178.430 176.000 0.056 0.000 0.978 88 Q CA 1.822 57.664 55.803 0.065 0.000 0.844 88 Q CB -0.467 28.340 28.738 0.115 0.000 0.898 88 Q HN 0.751 nan 8.270 nan 0.000 0.426 89 K N 0.811 121.224 120.400 0.022 0.000 2.059 89 K HA -0.176 4.174 4.320 0.050 0.000 0.212 89 K C 1.372 177.981 176.600 0.015 0.000 1.050 89 K CA 1.590 57.879 56.287 0.003 0.000 0.927 89 K CB -0.078 32.421 32.500 -0.002 0.000 0.714 89 K HN 0.122 nan 8.250 nan 0.000 0.447 90 N N 0.165 118.878 118.700 0.021 0.000 2.573 90 N HA -0.053 4.717 4.740 0.050 0.000 0.187 90 N C 0.618 176.152 175.510 0.039 0.000 1.107 90 N CA 1.330 54.395 53.050 0.024 0.000 0.918 90 N CB 0.252 38.751 38.487 0.020 0.000 0.966 90 N HN 0.569 nan 8.380 nan 0.000 0.448 91 G N 0.877 109.712 108.800 0.058 0.000 2.203 91 G HA2 -0.233 3.757 3.960 0.050 0.000 0.231 91 G HA3 -0.233 3.757 3.960 0.050 0.000 0.231 91 G C 0.108 175.059 174.900 0.084 0.000 1.058 91 G CA 0.458 45.610 45.100 0.086 0.000 0.781 91 G HN 0.529 nan 8.290 nan 0.000 0.496 92 T N -1.959 112.639 114.554 0.072 0.000 2.930 92 T HA 0.776 5.156 4.350 0.050 0.000 0.290 92 T C 0.203 174.932 174.700 0.049 0.000 1.052 92 T CA -1.064 61.069 62.100 0.056 0.000 1.017 92 T CB 2.216 71.099 68.868 0.025 0.000 1.137 92 T HN 0.556 nan 8.240 nan 0.000 0.511 93 I N 3.146 123.740 120.570 0.039 0.000 2.325 93 I HA 0.289 4.489 4.170 0.050 0.000 0.291 93 I C 0.883 176.991 176.117 -0.016 0.000 1.019 93 I CA -0.579 60.740 61.300 0.031 0.000 1.302 93 I CB 1.327 39.397 38.000 0.118 0.000 1.401 93 I HN 0.857 nan 8.210 nan 0.000 0.485 94 S N 6.246 121.913 115.700 -0.055 0.000 2.537 94 S HA 0.584 5.084 4.470 0.050 0.000 0.275 94 S C -0.470 174.119 174.600 -0.017 0.000 1.272 94 S CA -0.673 57.496 58.200 -0.052 0.000 1.050 94 S CB 1.590 64.748 63.200 -0.069 0.000 0.961 94 S HN 0.332 nan 8.310 nan 0.000 0.496 95 V N 3.837 123.747 119.914 -0.007 0.000 2.376 95 V HA 0.354 4.504 4.120 0.050 0.000 0.287 95 V C -0.520 175.587 176.094 0.021 0.000 1.015 95 V CA -0.773 61.542 62.300 0.025 0.000 0.834 95 V CB 1.458 33.294 31.823 0.022 0.000 1.001 95 V HN 0.853 nan 8.190 nan 0.000 0.428 96 V N 6.563 126.500 119.914 0.039 0.000 2.333 96 V HA 0.370 4.520 4.120 0.050 0.000 0.274 96 V C 0.126 176.253 176.094 0.056 0.000 1.028 96 V CA -0.426 61.910 62.300 0.059 0.000 0.851 96 V CB 1.361 33.242 31.823 0.096 0.000 1.000 96 V HN 0.646 nan 8.190 nan 0.000 0.456 97 L N 5.694 126.950 121.223 0.055 0.000 2.295 97 L HA 0.559 4.929 4.340 0.050 0.000 0.288 97 L C 0.992 177.911 176.870 0.082 0.000 1.079 97 L CA 0.143 55.014 54.840 0.050 0.000 0.830 97 L CB 0.304 42.389 42.059 0.043 0.000 1.200 97 L HN 0.727 nan 8.230 nan 0.000 0.438 98 G N 1.725 110.569 108.800 0.074 0.000 2.613 98 G HA2 0.635 4.625 3.960 0.050 0.000 0.303 98 G HA3 0.635 4.625 3.960 0.050 0.000 0.303 98 G C 0.227 175.197 174.900 0.117 0.000 1.312 98 G CA 0.045 45.213 45.100 0.112 0.000 1.036 98 G HN 0.614 nan 8.290 nan 0.000 0.513 99 G N -0.821 108.073 108.800 0.157 0.000 3.387 99 G HA2 0.413 4.403 3.960 0.050 0.000 0.195 99 G HA3 0.413 4.403 3.960 0.050 0.000 0.195 99 G C -0.093 174.893 174.900 0.143 0.000 1.853 99 G CA 0.436 45.623 45.100 0.145 0.000 0.879 99 G HN 0.822 nan 8.290 nan 0.000 0.651 100 D N -2.345 118.157 120.400 0.171 0.000 2.358 100 D HA 0.123 4.793 4.640 0.050 0.000 0.244 100 D C 0.683 177.164 176.300 0.302 0.000 1.163 100 D CA -0.379 53.757 54.000 0.227 0.000 0.945 100 D CB 0.723 41.630 40.800 0.178 0.000 1.152 100 D HN 0.484 nan 8.370 nan 0.000 0.451 101 H N -1.045 118.180 119.070 0.258 0.000 2.567 101 H HA -0.049 4.539 4.556 0.054 0.000 0.276 101 H C 1.307 176.787 175.328 0.253 0.000 1.016 101 H CA 0.341 56.520 56.048 0.219 0.000 1.186 101 H CB 0.346 30.230 29.762 0.204 0.000 1.351 101 H HN 0.488 nan 8.280 nan 0.000 0.605 102 S N -0.453 115.474 115.700 0.379 0.000 2.481 102 S HA -0.095 4.405 4.470 0.050 0.000 0.231 102 S C 1.823 176.553 174.600 0.217 0.000 0.996 102 S CA 0.282 58.638 58.200 0.259 0.000 0.942 102 S CB 0.006 63.347 63.200 0.235 0.000 0.768 102 S HN 0.303 nan 8.310 nan 0.000 0.520 103 M N 1.603 121.339 119.600 0.227 0.000 2.630 103 M HA 0.294 4.804 4.480 0.050 0.000 0.254 103 M C 2.224 178.652 176.300 0.213 0.000 1.092 103 M CA 0.499 55.889 55.300 0.149 0.000 1.087 103 M CB -1.756 30.919 32.600 0.125 0.000 1.453 103 M HN 0.560 nan 8.290 nan 0.000 0.509 104 A N 0.447 123.447 122.820 0.300 0.000 2.067 104 A HA -0.085 4.265 4.320 0.050 0.000 0.219 104 A C 2.223 179.964 177.584 0.263 0.000 1.158 104 A CA 0.923 53.149 52.037 0.315 0.000 0.661 104 A CB -0.669 18.564 19.000 0.388 0.000 0.801 104 A HN 0.454 nan 8.150 nan 0.000 0.452 105 I N -0.392 120.327 120.570 0.249 0.000 2.163 105 I HA -0.231 3.969 4.170 0.050 0.000 0.243 105 I C 2.671 178.981 176.117 0.320 0.000 1.085 105 I CA 1.395 62.849 61.300 0.257 0.000 1.347 105 I CB -0.576 37.576 38.000 0.253 0.000 1.044 105 I HN 0.394 nan 8.210 nan 0.000 0.408 106 G N -0.789 108.194 108.800 0.305 0.000 2.408 106 G HA2 -0.217 3.773 3.960 0.050 0.000 0.215 106 G HA3 -0.217 3.773 3.960 0.050 0.000 0.215 106 G C 1.747 176.763 174.900 0.194 0.000 1.156 106 G CA 0.844 46.105 45.100 0.269 0.000 0.793 106 G HN 0.363 nan 8.290 nan 0.000 0.535 107 S N 0.258 116.071 115.700 0.188 0.000 2.348 107 S HA -0.048 4.452 4.470 0.050 0.000 0.221 107 S C 2.389 177.101 174.600 0.186 0.000 1.033 107 S CA 1.100 59.421 58.200 0.202 0.000 1.010 107 S CB -0.268 63.090 63.200 0.263 0.000 0.891 107 S HN 0.344 nan 8.310 nan 0.000 0.442 108 I N 0.801 121.412 120.570 0.068 0.000 2.353 108 I HA -0.082 4.118 4.170 0.050 0.000 0.248 108 I C 2.595 178.769 176.117 0.095 0.000 1.119 108 I CA 0.801 62.056 61.300 -0.076 0.000 1.417 108 I CB -0.471 37.435 38.000 -0.156 0.000 1.078 108 I HN 0.271 nan 8.210 nan 0.000 0.421 109 S N 0.972 116.777 115.700 0.175 0.000 2.356 109 S HA -0.133 4.367 4.470 0.050 0.000 0.223 109 S C 2.138 176.866 174.600 0.212 0.000 1.032 109 S CA 1.582 59.916 58.200 0.223 0.000 1.005 109 S CB -0.697 62.741 63.200 0.396 0.000 0.867 109 S HN 0.630 nan 8.310 nan 0.000 0.449 110 G N 0.108 109.032 108.800 0.206 0.000 2.422 110 G HA2 -0.236 3.754 3.960 0.050 0.000 0.218 110 G HA3 -0.236 3.754 3.960 0.050 0.000 0.218 110 G C 1.151 176.176 174.900 0.208 0.000 1.146 110 G CA 0.950 46.147 45.100 0.161 0.000 0.769 110 G HN 0.670 nan 8.290 nan 0.000 0.547 111 H N 0.501 119.645 119.070 0.122 0.000 2.353 111 H HA 0.055 4.640 4.556 0.048 0.000 0.300 111 H C 2.758 178.176 175.328 0.150 0.000 1.090 111 H CA 0.814 56.960 56.048 0.163 0.000 1.327 111 H CB 0.123 30.025 29.762 0.233 0.000 1.383 111 H HN 0.348 nan 8.280 nan 0.000 0.508 112 A N 1.001 123.904 122.820 0.139 0.000 2.067 112 A HA -0.123 4.227 4.320 0.050 0.000 0.219 112 A C 2.337 179.956 177.584 0.059 0.000 1.158 112 A CA 0.912 52.974 52.037 0.043 0.000 0.661 112 A CB -0.357 18.663 19.000 0.034 0.000 0.801 112 A HN 0.447 nan 8.150 nan 0.000 0.452 113 R N -0.922 119.628 120.500 0.083 0.000 2.148 113 R HA -0.039 4.331 4.340 0.050 0.000 0.227 113 R C 1.523 177.824 176.300 0.001 0.000 1.103 113 R CA 1.430 57.560 56.100 0.050 0.000 0.983 113 R CB -0.172 30.166 30.300 0.062 0.000 0.874 113 R HN 0.423 nan 8.270 nan 0.000 0.451 114 V N -1.138 118.767 119.914 -0.014 0.000 3.307 114 V HA -0.006 4.144 4.120 0.050 0.000 0.253 114 V C -0.069 175.759 176.094 -0.444 0.000 1.149 114 V CA 0.786 62.968 62.300 -0.196 0.000 1.112 114 V CB -0.083 31.637 31.823 -0.172 0.000 0.777 114 V HN 0.276 nan 8.190 nan 0.000 0.464 115 H N -0.789 118.315 119.070 0.056 0.000 2.538 115 H HA 0.276 4.861 4.556 0.049 0.000 0.239 115 H C -2.203 173.095 175.328 -0.049 0.000 1.401 115 H CA -1.270 54.778 56.048 -0.000 0.000 1.499 115 H CB 1.323 31.079 29.762 -0.011 0.000 1.624 115 H HN 0.080 nan 8.280 nan 0.000 0.524 116 P HA -0.174 nan 4.420 nan 0.000 0.221 116 P C 1.048 178.362 177.300 0.022 0.000 1.145 116 P CA 1.205 64.322 63.100 0.028 0.000 0.795 116 P CB 0.304 32.016 31.700 0.021 0.000 0.775 117 D N -0.954 119.469 120.400 0.038 0.000 2.328 117 D HA 0.004 4.674 4.640 0.050 0.000 0.221 117 D C 0.624 176.927 176.300 0.006 0.000 1.072 117 D CA -0.141 53.871 54.000 0.020 0.000 0.850 117 D CB -0.965 39.850 40.800 0.025 0.000 0.922 117 D HN 0.091 nan 8.370 nan 0.000 0.516 118 L N 0.747 121.963 121.223 -0.011 0.000 2.499 118 L HA 0.248 4.618 4.340 0.050 0.000 0.281 118 L C 0.404 177.275 176.870 0.001 0.000 1.234 118 L CA -1.444 53.371 54.840 -0.042 0.000 0.839 118 L CB -0.121 41.834 42.059 -0.174 0.000 1.104 118 L HN 0.196 nan 8.230 nan 0.000 0.500 119 C N 0.331 119.655 119.300 0.040 0.000 2.505 119 C HA 0.964 5.454 4.460 0.050 0.000 0.358 119 C C 0.039 175.111 174.990 0.135 0.000 1.226 119 C CA -0.932 58.134 59.018 0.080 0.000 1.900 119 C CB 1.190 28.988 27.740 0.096 0.000 2.306 119 C HN 0.807 nan 8.230 nan 0.000 0.512 120 V N 1.570 121.576 119.914 0.153 0.000 2.656 120 V HA 0.524 4.674 4.120 0.050 0.000 0.307 120 V C -0.416 175.801 176.094 0.204 0.000 1.051 120 V CA -0.295 62.136 62.300 0.219 0.000 0.893 120 V CB 1.647 33.599 31.823 0.214 0.000 0.999 120 V HN 0.829 nan 8.190 nan 0.000 0.426 121 I N 3.971 124.683 120.570 0.236 0.000 2.382 121 I HA 0.329 4.529 4.170 0.050 0.000 0.286 121 I C -0.959 175.303 176.117 0.240 0.000 1.002 121 I CA -0.274 61.144 61.300 0.197 0.000 1.135 121 I CB 1.470 39.567 38.000 0.162 0.000 1.288 121 I HN 0.631 nan 8.210 nan 0.000 0.448 122 W N 8.101 129.401 121.300 0.000 0.000 2.278 122 W HA 0.475 5.153 4.660 0.029 0.000 0.317 122 W C -1.405 175.142 176.519 0.048 0.000 1.030 122 W CA -0.540 56.828 57.345 0.038 0.000 1.334 122 W CB 1.588 31.011 29.460 -0.062 0.000 1.215 122 W HN 0.101 nan 8.180 nan 0.000 0.405 123 V N 6.916 126.755 119.914 -0.125 0.000 2.334 123 V HA 0.255 4.405 4.120 0.050 0.000 0.267 123 V C -0.068 175.834 176.094 -0.319 0.000 1.040 123 V CA 0.098 62.195 62.300 -0.339 0.000 0.866 123 V CB 0.924 32.158 31.823 -0.981 0.000 1.019 123 V HN 0.439 nan 8.190 nan 0.000 0.468 124 D N 3.195 123.596 120.400 0.002 0.000 2.622 124 D HA 0.533 5.203 4.640 0.050 0.000 0.255 124 D C 0.315 176.620 176.300 0.009 0.000 1.246 124 D CA -0.092 53.961 54.000 0.089 0.000 0.795 124 D CB 2.701 43.772 40.800 0.452 0.000 1.369 124 D HN 0.370 nan 8.370 nan 0.000 0.425 125 A N 0.945 123.673 122.820 -0.153 0.000 2.238 125 A HA 0.189 4.539 4.320 0.050 0.000 0.210 125 A C 0.031 177.251 177.584 -0.606 0.000 1.179 125 A CA 0.764 52.564 52.037 -0.394 0.000 0.827 125 A CB -0.254 18.425 19.000 -0.535 0.000 0.856 125 A HN 0.513 nan 8.150 nan 0.000 0.488 126 H N -2.514 116.595 119.070 0.064 0.000 2.747 126 H HA 0.392 4.999 4.556 0.085 0.000 0.371 126 H C 1.071 176.379 175.328 -0.034 0.000 1.161 126 H CA -0.009 56.039 56.048 -0.001 0.000 1.167 126 H CB 1.456 31.228 29.762 0.018 0.000 1.732 126 H HN 0.105 nan 8.280 nan 0.000 0.544 127 T N -2.497 111.969 114.554 -0.147 0.000 3.067 127 T HA -0.041 4.339 4.350 0.050 0.000 0.261 127 T C 0.201 174.772 174.700 -0.216 0.000 1.110 127 T CA 0.326 62.114 62.100 -0.520 0.000 1.113 127 T CB -0.254 68.186 68.868 -0.714 0.000 0.917 127 T HN 0.690 nan 8.240 nan 0.000 0.499 128 D N 0.487 120.859 120.400 -0.047 0.000 2.733 128 D HA -0.164 4.506 4.640 0.050 0.000 0.232 128 D C 0.046 176.271 176.300 -0.126 0.000 1.161 128 D CA 0.458 54.433 54.000 -0.042 0.000 0.653 128 D CB -1.606 39.247 40.800 0.088 0.000 1.052 128 D HN 0.616 nan 8.370 nan 0.000 0.424 129 I N -0.805 119.691 120.570 -0.123 0.000 3.569 129 I HA 0.038 4.238 4.170 0.050 0.000 0.334 129 I C 0.011 176.074 176.117 -0.090 0.000 1.570 129 I CA -0.338 60.897 61.300 -0.107 0.000 1.082 129 I CB 0.055 37.999 38.000 -0.093 0.000 1.323 129 I HN -0.151 nan 8.210 nan 0.000 0.489 130 N N 1.689 120.340 118.700 -0.082 0.000 2.530 130 N HA 0.209 4.979 4.740 0.050 0.000 0.277 130 N C 0.078 175.506 175.510 -0.138 0.000 1.168 130 N CA 0.282 53.282 53.050 -0.083 0.000 0.979 130 N CB 1.386 39.837 38.487 -0.059 0.000 1.141 130 N HN 0.307 nan 8.380 nan 0.000 0.459 131 T N -1.520 112.920 114.554 -0.191 0.000 2.936 131 T HA 0.401 4.781 4.350 0.050 0.000 0.282 131 T C -1.959 172.578 174.700 -0.271 0.000 1.003 131 T CA -1.784 60.072 62.100 -0.407 0.000 1.005 131 T CB 1.794 70.415 68.868 -0.412 0.000 1.097 131 T HN 0.127 nan 8.240 nan 0.000 0.532 132 P HA 0.054 nan 4.420 nan 0.000 0.223 132 P C 1.056 178.328 177.300 -0.048 0.000 1.144 132 P CA 0.847 63.897 63.100 -0.083 0.000 0.783 132 P CB -0.040 31.687 31.700 0.045 0.000 0.771 133 L N -2.268 118.918 121.223 -0.061 0.000 2.425 133 L HA 0.052 4.422 4.340 0.050 0.000 0.215 133 L C 2.357 179.203 176.870 -0.039 0.000 1.065 133 L CA 1.375 56.196 54.840 -0.032 0.000 0.842 133 L CB -1.184 40.877 42.059 0.004 0.000 1.033 133 L HN 0.039 nan 8.230 nan 0.000 0.474 134 T N -1.786 112.738 114.554 -0.050 0.000 2.978 134 T HA 0.192 4.572 4.350 0.050 0.000 0.262 134 T C 1.138 175.814 174.700 -0.039 0.000 1.063 134 T CA 0.428 62.503 62.100 -0.040 0.000 1.140 134 T CB -0.116 68.731 68.868 -0.033 0.000 0.886 134 T HN 0.163 nan 8.240 nan 0.000 0.470 135 A N 1.389 124.182 122.820 -0.045 0.000 2.364 135 A HA 0.583 4.933 4.320 0.050 0.000 0.258 135 A C 1.525 179.095 177.584 -0.024 0.000 1.131 135 A CA 0.238 52.256 52.037 -0.032 0.000 0.800 135 A CB 0.243 19.227 19.000 -0.027 0.000 1.086 135 A HN 0.830 nan 8.150 nan 0.000 0.508 136 S N -2.947 112.745 115.700 -0.015 0.000 2.590 136 S HA -0.037 4.463 4.470 0.050 0.000 0.281 136 S C 1.468 176.066 174.600 -0.004 0.000 1.068 136 S CA 0.824 59.017 58.200 -0.012 0.000 1.193 136 S CB -0.784 62.407 63.200 -0.015 0.000 1.040 136 S HN 1.435 nan 8.310 nan 0.000 0.544 137 S N 1.653 117.355 115.700 0.004 0.000 2.428 137 S HA 0.374 4.873 4.470 0.050 0.000 0.230 137 S C 2.000 176.610 174.600 0.017 0.000 1.014 137 S CA 1.179 59.387 58.200 0.013 0.000 0.957 137 S CB -0.925 62.292 63.200 0.029 0.000 0.784 137 S HN 1.794 nan 8.310 nan 0.000 0.499 138 G N 1.701 110.513 108.800 0.019 0.000 2.212 138 G HA2 -0.265 3.725 3.960 0.050 0.000 0.266 138 G HA3 -0.265 3.725 3.960 0.050 0.000 0.266 138 G C -0.136 174.784 174.900 0.033 0.000 0.978 138 G CA 0.177 45.292 45.100 0.025 0.000 0.632 138 G HN 0.574 nan 8.290 nan 0.000 0.537 139 N N 0.599 119.325 118.700 0.042 0.000 2.442 139 N HA 0.338 5.108 4.740 0.050 0.000 0.265 139 N C 1.509 177.088 175.510 0.114 0.000 1.138 139 N CA -0.173 52.901 53.050 0.040 0.000 0.956 139 N CB 1.227 39.720 38.487 0.010 0.000 1.067 139 N HN 0.210 nan 8.380 nan 0.000 0.474 140 L N 1.645 122.909 121.223 0.068 0.000 2.456 140 L HA -0.122 4.247 4.340 0.050 0.000 0.224 140 L C 1.902 178.860 176.870 0.146 0.000 1.148 140 L CA 0.753 55.620 54.840 0.046 0.000 0.825 140 L CB -0.431 41.621 42.059 -0.011 0.000 0.937 140 L HN 0.701 nan 8.230 nan 0.000 0.450 141 H N -2.902 116.198 119.070 0.050 0.000 2.555 141 H HA 0.068 4.604 4.556 -0.034 0.000 0.269 141 H C 1.684 177.070 175.328 0.097 0.000 0.988 141 H CA 0.402 56.517 56.048 0.111 0.000 1.178 141 H CB 0.027 29.878 29.762 0.148 0.000 1.373 141 H HN 0.194 nan 8.280 nan 0.000 0.588 142 G N 0.183 109.074 108.800 0.152 0.000 3.393 142 G HA2 0.065 4.055 3.960 0.050 0.000 0.255 142 G HA3 0.065 4.055 3.960 0.050 0.000 0.255 142 G C 0.705 175.602 174.900 -0.006 0.000 1.097 142 G CA -0.285 44.800 45.100 -0.025 0.000 0.780 142 G HN 0.449 nan 8.290 nan 0.000 0.540 143 Q N -0.288 119.518 119.800 0.009 0.000 2.103 143 Q HA 0.087 4.457 4.340 0.050 0.000 0.219 143 Q C -1.232 174.767 176.000 -0.001 0.000 0.784 143 Q CA -0.764 55.033 55.803 -0.011 0.000 1.014 143 Q CB 1.226 29.964 28.738 -0.000 0.000 1.183 143 Q HN 0.272 nan 8.270 nan 0.000 0.469 144 P HA -0.184 nan 4.420 nan 0.000 0.215 144 P C 1.424 178.749 177.300 0.041 0.000 1.157 144 P CA 1.237 64.356 63.100 0.030 0.000 0.874 144 P CB 0.160 31.962 31.700 0.170 0.000 0.790 145 V N 0.766 120.595 119.914 -0.142 0.000 2.407 145 V HA -0.226 3.924 4.120 0.050 0.000 0.248 145 V C 2.888 178.957 176.094 -0.040 0.000 1.055 145 V CA 2.103 64.274 62.300 -0.215 0.000 1.049 145 V CB -1.774 29.786 31.823 -0.439 0.000 0.662 145 V HN 0.127 nan 8.190 nan 0.000 0.455 146 A N -0.692 122.137 122.820 0.015 0.000 2.019 146 A HA -0.155 4.195 4.320 0.050 0.000 0.219 146 A C 1.921 179.561 177.584 0.093 0.000 1.164 146 A CA 1.618 53.660 52.037 0.008 0.000 0.644 146 A CB -0.601 18.317 19.000 -0.137 0.000 0.805 146 A HN 0.497 nan 8.150 nan 0.000 0.449 147 F N -0.649 119.278 119.950 -0.039 0.000 2.615 147 F HA 0.169 4.716 4.527 0.032 0.000 0.297 147 F C 1.776 177.588 175.800 0.019 0.000 1.124 147 F CA 0.541 58.563 58.000 0.036 0.000 1.451 147 F CB -0.074 38.914 39.000 -0.020 0.000 1.103 147 F HN 0.094 nan 8.300 nan 0.000 0.569 148 L N -1.122 120.199 121.223 0.162 0.000 2.408 148 L HA 0.124 4.494 4.340 0.050 0.000 0.215 148 L C 0.643 177.532 176.870 0.032 0.000 1.081 148 L CA 0.094 54.983 54.840 0.082 0.000 0.840 148 L CB -0.044 42.055 42.059 0.067 0.000 1.002 148 L HN -0.114 nan 8.230 nan 0.000 0.468 149 L N 0.850 122.085 121.223 0.019 0.000 2.410 149 L HA 0.038 4.408 4.340 0.050 0.000 0.273 149 L C 1.277 178.146 176.870 -0.001 0.000 1.152 149 L CA 0.111 54.951 54.840 -0.000 0.000 0.855 149 L CB 1.175 43.229 42.059 -0.009 0.000 1.129 149 L HN 0.120 nan 8.230 nan 0.000 0.463 150 K N 1.816 122.209 120.400 -0.011 0.000 2.025 150 K HA -0.163 4.187 4.320 0.050 0.000 0.207 150 K C 1.495 178.080 176.600 -0.024 0.000 1.049 150 K CA 1.306 57.581 56.287 -0.021 0.000 0.933 150 K CB 0.101 32.590 32.500 -0.019 0.000 0.714 150 K HN 0.513 nan 8.250 nan 0.000 0.438 151 E N 0.720 120.910 120.200 -0.017 0.000 2.331 151 E HA -0.150 4.230 4.350 0.050 0.000 0.199 151 E C 1.301 177.896 176.600 -0.008 0.000 1.008 151 E CA 0.843 57.233 56.400 -0.016 0.000 0.843 151 E CB -0.048 29.642 29.700 -0.016 0.000 0.761 151 E HN 0.127 nan 8.360 nan 0.000 0.507 152 L N 0.021 121.249 121.223 0.009 0.000 2.554 152 L HA 0.126 4.496 4.340 0.050 0.000 0.225 152 L C 0.899 177.781 176.870 0.019 0.000 1.104 152 L CA 0.265 55.140 54.840 0.059 0.000 0.866 152 L CB -0.157 41.969 42.059 0.112 0.000 1.047 152 L HN -0.099 nan 8.230 nan 0.000 0.468 153 K N 0.485 120.841 120.400 -0.073 0.000 2.401 153 K HA 0.289 4.639 4.320 0.050 0.000 0.278 153 K C 1.106 177.570 176.600 -0.226 0.000 1.018 153 K CA 0.879 57.038 56.287 -0.215 0.000 0.981 153 K CB 0.167 32.569 32.500 -0.164 0.000 0.933 153 K HN 0.227 nan 8.250 nan 0.000 0.477 154 G N 3.328 111.908 108.800 -0.366 0.000 2.143 154 G HA2 -0.207 3.783 3.960 0.050 0.000 0.249 154 G HA3 -0.207 3.783 3.960 0.050 0.000 0.249 154 G C 0.443 175.237 174.900 -0.177 0.000 0.981 154 G CA 0.211 45.160 45.100 -0.253 0.000 0.665 154 G HN 0.632 nan 8.290 nan 0.000 0.528 155 K N -0.715 119.589 120.400 -0.160 0.000 2.358 155 K HA 0.404 4.754 4.320 0.050 0.000 0.200 155 K C 0.393 177.087 176.600 0.156 0.000 1.030 155 K CA 0.623 56.929 56.287 0.033 0.000 1.097 155 K CB 0.239 32.812 32.500 0.123 0.000 0.862 155 K HN 0.824 nan 8.250 nan 0.000 0.534 156 F N -0.455 119.447 119.950 -0.081 0.000 2.713 156 F HA 0.528 5.114 4.527 0.098 0.000 0.311 156 F C -2.962 172.805 175.800 -0.055 0.000 1.141 156 F CA -2.672 55.286 58.000 -0.069 0.000 0.939 156 F CB 0.319 39.261 39.000 -0.096 0.000 1.325 156 F HN -0.274 nan 8.300 nan 0.000 0.453 157 P HA 0.101 nan 4.420 nan 0.000 0.271 157 P C -0.847 176.515 177.300 0.105 0.000 1.220 157 P CA 0.028 63.199 63.100 0.117 0.000 0.768 157 P CB 0.827 32.682 31.700 0.258 0.000 0.848 158 D N 2.067 122.411 120.400 -0.094 0.000 2.520 158 D HA 0.021 4.691 4.640 0.050 0.000 0.243 158 D C 0.409 176.656 176.300 -0.087 0.000 1.160 158 D CA 0.380 54.291 54.000 -0.148 0.000 0.877 158 D CB 0.817 41.530 40.800 -0.144 0.000 1.150 158 D HN 0.097 nan 8.370 nan 0.000 0.494 159 V N 5.294 125.160 119.914 -0.080 0.000 2.614 159 V HA 0.110 4.260 4.120 0.050 0.000 0.291 159 V C -1.906 174.075 176.094 -0.187 0.000 1.049 159 V CA -1.387 60.743 62.300 -0.284 0.000 1.038 159 V CB 0.979 32.787 31.823 -0.025 0.000 0.980 159 V HN 0.378 nan 8.190 nan 0.000 0.481 160 P HA 0.297 nan 4.420 nan 0.000 0.269 160 P C 0.752 178.129 177.300 0.128 0.000 1.252 160 P CA 1.051 64.065 63.100 -0.144 0.000 0.780 160 P CB 0.490 32.047 31.700 -0.239 0.000 0.829 161 G N 1.951 110.845 108.800 0.157 0.000 2.184 161 G HA2 -0.246 3.744 3.960 0.050 0.000 0.206 161 G HA3 -0.246 3.744 3.960 0.050 0.000 0.206 161 G C 0.257 175.188 174.900 0.052 0.000 0.995 161 G CA -0.502 44.677 45.100 0.131 0.000 0.651 161 G HN 0.425 nan 8.290 nan 0.000 0.511 162 F N 1.383 121.357 119.950 0.040 0.000 2.772 162 F HA 0.271 4.839 4.527 0.069 0.000 0.316 162 F C 2.068 177.646 175.800 -0.370 0.000 1.114 162 F CA 0.545 58.419 58.000 -0.210 0.000 1.191 162 F CB 0.657 39.669 39.000 0.021 0.000 1.065 162 F HN 0.218 nan 8.300 nan 0.000 0.534 163 S N 0.410 116.104 115.700 -0.009 0.000 2.474 163 S HA -0.181 4.319 4.470 0.050 0.000 0.235 163 S C 1.801 176.388 174.600 -0.021 0.000 0.997 163 S CA 0.709 58.895 58.200 -0.024 0.000 0.949 163 S CB -0.901 62.318 63.200 0.031 0.000 0.766 163 S HN 0.669 nan 8.310 nan 0.000 0.517 164 W N 1.769 123.099 121.300 0.050 0.000 2.699 164 W HA 0.295 4.985 4.660 0.049 0.000 0.249 164 W C -0.340 176.213 176.519 0.058 0.000 1.280 164 W CA -0.395 56.968 57.345 0.029 0.000 1.345 164 W CB -0.871 28.584 29.460 -0.008 0.000 1.128 164 W HN 0.005 nan 8.180 nan 0.000 0.642 165 V N 2.617 122.148 119.914 -0.638 0.000 2.649 165 V HA 0.302 4.452 4.120 0.050 0.000 0.292 165 V C 0.161 176.149 176.094 -0.178 0.000 1.055 165 V CA 0.305 62.257 62.300 -0.579 0.000 1.023 165 V CB 1.344 32.747 31.823 -0.700 0.000 0.992 165 V HN -0.066 nan 8.190 nan 0.000 0.480 166 T N 5.501 120.012 114.554 -0.072 0.000 2.949 166 T HA 0.367 4.747 4.350 0.050 0.000 0.300 166 T C -2.670 172.022 174.700 -0.014 0.000 0.988 166 T CA -0.980 61.102 62.100 -0.029 0.000 0.993 166 T CB 1.644 70.520 68.868 0.014 0.000 0.984 166 T HN 0.449 nan 8.240 nan 0.000 0.442 167 P HA 0.011 nan 4.420 nan 0.000 0.257 167 P C 0.671 177.974 177.300 0.005 0.000 1.162 167 P CA -0.030 63.065 63.100 -0.008 0.000 0.762 167 P CB 0.087 31.771 31.700 -0.027 0.000 0.753 168 C N 3.099 122.410 119.300 0.018 0.000 2.935 168 C HA 0.362 4.852 4.460 0.050 0.000 0.308 168 C C 1.028 176.024 174.990 0.009 0.000 1.263 168 C CA -0.475 58.554 59.018 0.019 0.000 1.738 168 C CB -1.226 26.534 27.740 0.034 0.000 2.237 168 C HN 0.535 nan 8.230 nan 0.000 0.600 169 I N 1.134 121.708 120.570 0.006 0.000 2.530 169 I HA 0.689 4.889 4.170 0.050 0.000 0.297 169 I C -0.063 176.051 176.117 -0.004 0.000 1.011 169 I CA -0.273 61.028 61.300 0.001 0.000 1.107 169 I CB 1.922 39.923 38.000 0.001 0.000 1.285 169 I HN 0.140 nan 8.210 nan 0.000 0.436 170 S N 4.051 119.749 115.700 -0.002 0.000 2.646 170 S HA 0.585 5.085 4.470 0.050 0.000 0.276 170 S C 1.222 175.824 174.600 0.004 0.000 1.222 170 S CA -0.139 58.059 58.200 -0.003 0.000 1.014 170 S CB 1.761 64.958 63.200 -0.006 0.000 0.991 170 S HN 0.988 nan 8.310 nan 0.000 0.533 171 A N 1.609 124.431 122.820 0.004 0.000 2.139 171 A HA -0.122 4.228 4.320 0.050 0.000 0.221 171 A C 1.905 179.524 177.584 0.059 0.000 1.159 171 A CA 1.734 53.780 52.037 0.016 0.000 0.662 171 A CB -0.848 18.157 19.000 0.008 0.000 0.796 171 A HN 0.973 nan 8.150 nan 0.000 0.463 172 K N -1.557 118.880 120.400 0.063 0.000 2.374 172 K HA 0.162 4.512 4.320 0.050 0.000 0.196 172 K C -0.305 176.360 176.600 0.108 0.000 1.023 172 K CA 0.471 56.828 56.287 0.117 0.000 1.103 172 K CB 0.297 32.805 32.500 0.012 0.000 0.848 172 K HN 0.098 nan 8.250 nan 0.000 0.528 173 D N 1.119 121.565 120.400 0.076 0.000 2.363 173 D HA 0.177 4.847 4.640 0.050 0.000 0.214 173 D C -0.176 176.182 176.300 0.098 0.000 1.093 173 D CA 0.104 54.146 54.000 0.070 0.000 0.837 173 D CB 0.595 41.413 40.800 0.029 0.000 0.948 173 D HN 0.332 nan 8.370 nan 0.000 0.507 174 I N 0.293 120.920 120.570 0.095 0.000 2.730 174 I HA 0.365 4.565 4.170 0.050 0.000 0.298 174 I C -1.582 174.531 176.117 -0.006 0.000 1.089 174 I CA -0.812 60.495 61.300 0.012 0.000 1.041 174 I CB 2.393 40.301 38.000 -0.153 0.000 1.235 174 I HN -0.417 nan 8.210 nan 0.000 0.423 175 V N 6.557 126.457 119.914 -0.022 0.000 2.686 175 V HA 0.415 4.565 4.120 0.050 0.000 0.306 175 V C -1.248 174.873 176.094 0.046 0.000 1.065 175 V CA -0.532 61.777 62.300 0.015 0.000 0.894 175 V CB 1.805 33.702 31.823 0.124 0.000 1.004 175 V HN 0.548 nan 8.190 nan 0.000 0.424 176 Y N 4.324 124.732 120.300 0.181 0.000 2.352 176 Y HA 0.734 5.311 4.550 0.045 0.000 0.326 176 Y C 0.246 176.295 175.900 0.248 0.000 1.166 176 Y CA -0.801 57.430 58.100 0.219 0.000 1.182 176 Y CB 1.613 40.165 38.460 0.153 0.000 1.216 176 Y HN 0.403 nan 8.280 nan 0.000 0.474 177 I N 1.303 122.098 120.570 0.375 0.000 2.548 177 I HA 0.442 4.642 4.170 0.050 0.000 0.287 177 I C 0.365 176.561 176.117 0.131 0.000 1.103 177 I CA -0.404 61.039 61.300 0.238 0.000 1.049 177 I CB 2.117 40.186 38.000 0.115 0.000 1.232 177 I HN 0.816 nan 8.210 nan 0.000 0.429 178 G N 5.178 114.046 108.800 0.113 0.000 2.231 178 G HA2 -0.172 3.818 3.960 0.050 0.000 0.206 178 G HA3 -0.172 3.818 3.960 0.050 0.000 0.206 178 G C 0.216 175.120 174.900 0.007 0.000 0.996 178 G CA -0.718 44.406 45.100 0.041 0.000 0.645 178 G HN 0.466 nan 8.290 nan 0.000 0.498 179 L N 0.996 122.226 121.223 0.012 0.000 2.653 179 L HA 0.164 4.534 4.340 0.050 0.000 0.288 179 L C 1.741 178.564 176.870 -0.077 0.000 1.243 179 L CA 1.628 56.420 54.840 -0.081 0.000 0.906 179 L CB 0.124 42.096 42.059 -0.145 0.000 1.154 179 L HN 0.672 nan 8.230 nan 0.000 0.498 180 R N 0.603 121.033 120.500 -0.118 0.000 2.371 180 R HA 0.117 4.487 4.340 0.050 0.000 0.261 180 R C -0.524 175.727 176.300 -0.081 0.000 0.768 180 R CA -0.320 55.730 56.100 -0.083 0.000 0.992 180 R CB 0.245 30.510 30.300 -0.058 0.000 1.687 180 R HN 0.543 nan 8.270 nan 0.000 0.463 181 D N 1.509 121.852 120.400 -0.094 0.000 2.621 181 D HA 0.229 4.899 4.640 0.050 0.000 0.274 181 D C -1.228 175.103 176.300 0.051 0.000 1.215 181 D CA -0.256 53.746 54.000 0.004 0.000 0.810 181 D CB 1.471 42.327 40.800 0.093 0.000 1.248 181 D HN 0.054 nan 8.370 nan 0.000 0.517 182 V N 1.767 121.661 119.914 -0.033 0.000 2.472 182 V HA 0.381 4.531 4.120 0.050 0.000 0.290 182 V C 0.386 176.460 176.094 -0.032 0.000 1.037 182 V CA -0.831 61.441 62.300 -0.047 0.000 0.908 182 V CB 1.663 33.423 31.823 -0.105 0.000 0.985 182 V HN 0.283 nan 8.190 nan 0.000 0.454 183 D N 5.420 125.808 120.400 -0.020 0.000 2.339 183 D HA 0.223 4.893 4.640 0.050 0.000 0.245 183 D C -1.509 174.796 176.300 0.008 0.000 1.115 183 D CA -1.708 52.284 54.000 -0.014 0.000 0.917 183 D CB 1.255 42.045 40.800 -0.017 0.000 1.192 183 D HN 0.231 nan 8.370 nan 0.000 0.428 184 P HA -0.138 nan 4.420 nan 0.000 0.215 184 P C 1.407 178.758 177.300 0.085 0.000 1.157 184 P CA 1.614 64.737 63.100 0.038 0.000 0.874 184 P CB 0.193 31.894 31.700 0.002 0.000 0.790 185 G N -0.249 108.575 108.800 0.041 0.000 2.440 185 G HA2 -0.263 3.727 3.960 0.050 0.000 0.218 185 G HA3 -0.263 3.727 3.960 0.050 0.000 0.218 185 G C 1.472 176.425 174.900 0.088 0.000 1.154 185 G CA 0.722 45.855 45.100 0.056 0.000 0.767 185 G HN 0.290 nan 8.290 nan 0.000 0.552 186 E N -0.639 119.581 120.200 0.033 0.000 2.077 186 E HA -0.154 4.226 4.350 0.050 0.000 0.193 186 E C 2.178 178.765 176.600 -0.022 0.000 0.989 186 E CA 0.733 57.123 56.400 -0.016 0.000 0.800 186 E CB -0.311 29.353 29.700 -0.061 0.000 0.746 186 E HN 0.569 nan 8.360 nan 0.000 0.452 187 H N -0.265 118.763 119.070 -0.070 0.000 2.387 187 H HA -0.186 4.397 4.556 0.045 0.000 0.299 187 H C 2.050 177.362 175.328 -0.026 0.000 1.090 187 H CA 1.607 57.599 56.048 -0.094 0.000 1.332 187 H CB -0.047 29.668 29.762 -0.078 0.000 1.386 187 H HN 0.230 nan 8.280 nan 0.000 0.516 188 Y N 1.251 121.501 120.300 -0.083 0.000 2.181 188 Y HA -0.179 4.396 4.550 0.043 0.000 0.288 188 Y C 2.558 178.387 175.900 -0.118 0.000 1.146 188 Y CA 1.637 59.679 58.100 -0.097 0.000 1.164 188 Y CB -0.561 37.884 38.460 -0.026 0.000 0.982 188 Y HN 0.125 nan 8.280 nan 0.000 0.515 189 I N 0.665 121.174 120.570 -0.102 0.000 2.179 189 I HA -0.320 3.880 4.170 0.050 0.000 0.242 189 I C 2.460 178.457 176.117 -0.199 0.000 1.088 189 I CA 2.044 63.251 61.300 -0.155 0.000 1.357 189 I CB -0.585 37.391 38.000 -0.040 0.000 1.051 189 I HN 0.384 nan 8.210 nan 0.000 0.409 190 I N -1.448 119.008 120.570 -0.190 0.000 2.493 190 I HA -0.168 4.032 4.170 0.050 0.000 0.254 190 I C 2.191 178.220 176.117 -0.148 0.000 1.160 190 I CA 1.307 62.522 61.300 -0.142 0.000 1.445 190 I CB -0.432 37.464 38.000 -0.174 0.000 1.086 190 I HN 0.068 nan 8.210 nan 0.000 0.433 191 K N 1.184 121.415 120.400 -0.280 0.000 2.137 191 K HA 0.066 4.416 4.320 0.050 0.000 0.202 191 K C 2.125 178.583 176.600 -0.237 0.000 1.052 191 K CA 1.380 57.523 56.287 -0.239 0.000 0.961 191 K CB -0.684 31.619 32.500 -0.328 0.000 0.741 191 K HN 0.319 nan 8.250 nan 0.000 0.452 192 T N 1.898 116.232 114.554 -0.366 0.000 2.777 192 T HA -0.064 4.316 4.350 0.050 0.000 0.266 192 T C 1.439 176.019 174.700 -0.199 0.000 1.040 192 T CA 0.905 62.788 62.100 -0.363 0.000 1.141 192 T CB -0.004 68.498 68.868 -0.610 0.000 0.868 192 T HN -0.057 nan 8.240 nan 0.000 0.444 193 L N 0.439 121.567 121.223 -0.159 0.000 2.591 193 L HA 0.372 4.741 4.340 0.050 0.000 0.228 193 L C 1.759 178.600 176.870 -0.049 0.000 1.133 193 L CA 0.293 55.082 54.840 -0.085 0.000 0.880 193 L CB -1.128 40.894 42.059 -0.062 0.000 1.033 193 L HN 0.422 nan 8.230 nan 0.000 0.450 194 G N 0.679 109.444 108.800 -0.059 0.000 2.323 194 G HA2 -0.308 3.682 3.960 0.050 0.000 0.292 194 G HA3 -0.308 3.682 3.960 0.050 0.000 0.292 194 G C 0.431 175.330 174.900 -0.002 0.000 1.040 194 G CA 0.136 45.216 45.100 -0.033 0.000 0.942 194 G HN 0.331 nan 8.290 nan 0.000 0.506 195 I N -0.397 120.188 120.570 0.025 0.000 2.529 195 I HA 0.222 4.422 4.170 0.050 0.000 0.284 195 I C 0.847 176.967 176.117 0.004 0.000 1.082 195 I CA -0.590 60.745 61.300 0.059 0.000 1.406 195 I CB 0.990 39.065 38.000 0.124 0.000 1.405 195 I HN 0.064 nan 8.210 nan 0.000 0.548 196 K N 6.877 127.177 120.400 -0.167 0.000 2.322 196 K HA 0.283 4.633 4.320 0.050 0.000 0.283 196 K C -1.196 175.256 176.600 -0.247 0.000 1.042 196 K CA 0.143 56.132 56.287 -0.497 0.000 0.958 196 K CB 0.399 32.240 32.500 -1.099 0.000 0.984 196 K HN 0.414 nan 8.250 nan 0.000 0.473 197 Y N 0.833 120.900 120.300 -0.388 0.000 2.638 197 Y HA 0.618 5.203 4.550 0.058 0.000 0.335 197 Y C -1.529 174.069 175.900 -0.503 0.000 1.155 197 Y CA -1.671 56.309 58.100 -0.199 0.000 1.046 197 Y CB 0.988 39.441 38.460 -0.011 0.000 1.303 197 Y HN 0.315 nan 8.280 nan 0.000 0.460 198 F N 2.091 122.192 119.950 0.252 0.000 2.676 198 F HA 0.489 5.045 4.527 0.048 0.000 0.371 198 F C 0.334 176.243 175.800 0.182 0.000 1.141 198 F CA -0.706 57.379 58.000 0.142 0.000 1.133 198 F CB 1.509 40.529 39.000 0.034 0.000 1.376 198 F HN 0.742 nan 8.300 nan 0.000 0.491 199 S N 2.116 118.025 115.700 0.347 0.000 2.606 199 S HA 0.122 4.622 4.470 0.050 0.000 0.257 199 S C 1.451 176.141 174.600 0.150 0.000 1.327 199 S CA -0.694 57.615 58.200 0.181 0.000 0.984 199 S CB 0.708 63.981 63.200 0.122 0.000 0.941 199 S HN 0.509 nan 8.310 nan 0.000 0.576 200 M N 0.849 120.499 119.600 0.083 0.000 2.358 200 M HA -0.054 4.456 4.480 0.050 0.000 0.264 200 M C 2.114 178.457 176.300 0.072 0.000 1.064 200 M CA 1.261 56.602 55.300 0.069 0.000 1.093 200 M CB -2.301 30.322 32.600 0.039 0.000 1.401 200 M HN 0.839 nan 8.290 nan 0.000 0.440 201 T N 0.301 114.901 114.554 0.077 0.000 2.708 201 T HA -0.136 4.244 4.350 0.050 0.000 0.266 201 T C 1.721 176.474 174.700 0.088 0.000 1.037 201 T CA 1.472 63.614 62.100 0.070 0.000 1.146 201 T CB -0.055 68.854 68.868 0.069 0.000 0.865 201 T HN 0.312 nan 8.240 nan 0.000 0.435 202 E N 0.649 120.929 120.200 0.134 0.000 2.072 202 E HA -0.037 4.343 4.350 0.050 0.000 0.191 202 E C 2.321 179.007 176.600 0.143 0.000 0.985 202 E CA 0.484 56.988 56.400 0.173 0.000 0.801 202 E CB -0.567 29.319 29.700 0.310 0.000 0.750 202 E HN 0.234 nan 8.360 nan 0.000 0.452 203 V N 1.687 121.674 119.914 0.122 0.000 2.407 203 V HA -0.244 3.906 4.120 0.050 0.000 0.248 203 V C 1.391 177.501 176.094 0.026 0.000 1.055 203 V CA 1.935 64.265 62.300 0.049 0.000 1.049 203 V CB -0.459 31.390 31.823 0.044 0.000 0.662 203 V HN 0.226 nan 8.190 nan 0.000 0.455 204 D N -0.206 120.218 120.400 0.039 0.000 2.144 204 D HA -0.143 4.527 4.640 0.050 0.000 0.200 204 D C 2.148 178.461 176.300 0.020 0.000 0.978 204 D CA 1.212 55.227 54.000 0.026 0.000 0.833 204 D CB -0.109 40.709 40.800 0.030 0.000 0.961 204 D HN 0.428 nan 8.370 nan 0.000 0.470 205 K N 0.450 120.869 120.400 0.033 0.000 2.044 205 K HA -0.001 4.349 4.320 0.050 0.000 0.204 205 K C 2.092 178.704 176.600 0.019 0.000 1.049 205 K CA 0.568 56.873 56.287 0.029 0.000 0.945 205 K CB 0.076 32.601 32.500 0.042 0.000 0.724 205 K HN 0.094 nan 8.250 nan 0.000 0.440 206 L N -0.245 120.991 121.223 0.022 0.000 2.249 206 L HA 0.204 4.574 4.340 0.050 0.000 0.207 206 L C 0.762 177.609 176.870 -0.038 0.000 1.090 206 L CA 0.350 55.190 54.840 0.001 0.000 0.802 206 L CB -0.126 41.941 42.059 0.013 0.000 0.947 206 L HN 0.473 nan 8.230 nan 0.000 0.453 207 G N 0.332 109.101 108.800 -0.051 0.000 2.788 207 G HA2 -0.202 3.788 3.960 0.050 0.000 0.686 207 G HA3 -0.202 3.788 3.960 0.050 0.000 0.686 207 G C -0.004 174.814 174.900 -0.137 0.000 1.147 207 G CA -0.295 44.751 45.100 -0.090 0.000 0.755 207 G HN -0.011 nan 8.290 nan 0.000 0.634 208 I N 2.279 122.748 120.570 -0.168 0.000 2.335 208 I HA 0.023 4.223 4.170 0.050 0.000 0.251 208 I C 2.579 178.568 176.117 -0.212 0.000 1.129 208 I CA 3.122 64.315 61.300 -0.178 0.000 1.402 208 I CB -0.547 37.368 38.000 -0.143 0.000 1.069 208 I HN 0.953 nan 8.210 nan 0.000 0.424 209 G N -0.163 108.424 108.800 -0.354 0.000 2.446 209 G HA2 -0.352 3.638 3.960 0.050 0.000 0.217 209 G HA3 -0.352 3.638 3.960 0.050 0.000 0.217 209 G C 1.761 176.621 174.900 -0.068 0.000 1.168 209 G CA 1.087 46.039 45.100 -0.247 0.000 0.771 209 G HN 0.329 nan 8.290 nan 0.000 0.551 210 K N 0.214 120.548 120.400 -0.109 0.000 2.097 210 K HA 0.050 4.400 4.320 0.050 0.000 0.205 210 K C 2.541 179.029 176.600 -0.188 0.000 1.050 210 K CA 0.910 57.142 56.287 -0.092 0.000 0.938 210 K CB -0.575 31.886 32.500 -0.066 0.000 0.718 210 K HN 0.151 nan 8.250 nan 0.000 0.442 211 V N 0.908 120.639 119.914 -0.305 0.000 2.332 211 V HA -0.299 3.851 4.120 0.050 0.000 0.248 211 V C 2.299 178.001 176.094 -0.654 0.000 1.055 211 V CA 1.733 63.624 62.300 -0.682 0.000 1.038 211 V CB -0.498 30.944 31.823 -0.636 0.000 0.651 211 V HN 0.346 nan 8.190 nan 0.000 0.450 212 M N -0.634 118.737 119.600 -0.383 0.000 2.175 212 M HA -0.099 4.411 4.480 0.050 0.000 0.264 212 M C 2.135 178.136 176.300 -0.499 0.000 1.063 212 M CA 1.366 56.365 55.300 -0.502 0.000 1.119 212 M CB -1.250 31.200 32.600 -0.251 0.000 1.377 212 M HN 0.450 nan 8.290 nan 0.000 0.415 213 E N 0.188 120.284 120.200 -0.173 0.000 2.051 213 E HA -0.197 4.183 4.350 0.050 0.000 0.192 213 E C 1.961 178.557 176.600 -0.006 0.000 0.991 213 E CA 1.194 57.589 56.400 -0.009 0.000 0.799 213 E CB -0.141 29.581 29.700 0.035 0.000 0.748 213 E HN 0.596 nan 8.360 nan 0.000 0.449 214 E N 0.059 120.225 120.200 -0.057 0.000 2.150 214 E HA -0.143 4.237 4.350 0.050 0.000 0.193 214 E C 2.304 178.975 176.600 0.118 0.000 0.985 214 E CA 1.612 58.053 56.400 0.069 0.000 0.814 214 E CB -0.102 29.692 29.700 0.157 0.000 0.752 214 E HN 0.371 nan 8.360 nan 0.000 0.466 215 T N -0.560 113.940 114.554 -0.091 0.000 2.777 215 T HA -0.124 4.256 4.350 0.050 0.000 0.266 215 T C 1.675 176.440 174.700 0.109 0.000 1.040 215 T CA 0.795 62.886 62.100 -0.014 0.000 1.141 215 T CB -0.354 68.342 68.868 -0.286 0.000 0.868 215 T HN -0.020 nan 8.240 nan 0.000 0.444 216 F N 2.105 122.113 119.950 0.098 0.000 2.206 216 F HA 0.202 4.759 4.527 0.050 0.000 0.298 216 F C 2.957 178.812 175.800 0.092 0.000 1.090 216 F CA -0.154 57.894 58.000 0.080 0.000 1.323 216 F CB -1.208 37.814 39.000 0.036 0.000 1.028 216 F HN 0.145 nan 8.300 nan 0.000 0.492 217 S N -0.694 115.171 115.700 0.275 0.000 2.356 217 S HA -0.254 4.246 4.470 0.050 0.000 0.223 217 S C 1.944 176.660 174.600 0.192 0.000 1.032 217 S CA 1.313 59.629 58.200 0.192 0.000 1.005 217 S CB -0.759 62.537 63.200 0.159 0.000 0.867 217 S HN 0.457 nan 8.310 nan 0.000 0.449 218 Y N 1.819 122.184 120.300 0.109 0.000 2.145 218 Y HA -0.050 4.530 4.550 0.050 0.000 0.286 218 Y C 1.868 177.818 175.900 0.083 0.000 1.145 218 Y CA 1.452 59.603 58.100 0.085 0.000 1.148 218 Y CB -0.197 38.318 38.460 0.091 0.000 0.981 218 Y HN 0.140 nan 8.280 nan 0.000 0.507 219 L N -0.862 120.519 121.223 0.262 0.000 2.249 219 L HA -0.016 4.354 4.340 0.050 0.000 0.207 219 L C 1.300 178.217 176.870 0.078 0.000 1.090 219 L CA 0.585 55.517 54.840 0.153 0.000 0.802 219 L CB -0.067 42.153 42.059 0.267 0.000 0.947 219 L HN 0.197 nan 8.230 nan 0.000 0.453 220 L N -1.044 120.246 121.223 0.113 0.000 2.857 220 L HA 0.276 4.646 4.340 0.050 0.000 0.249 220 L C 1.997 178.883 176.870 0.027 0.000 1.172 220 L CA -0.119 54.750 54.840 0.049 0.000 0.980 220 L CB 0.203 42.279 42.059 0.028 0.000 1.299 220 L HN 0.086 nan 8.230 nan 0.000 0.535 221 G N 0.216 109.032 108.800 0.027 0.000 2.454 221 G HA2 -0.161 3.829 3.960 0.050 0.000 0.214 221 G HA3 -0.161 3.829 3.960 0.050 0.000 0.214 221 G C 1.613 176.506 174.900 -0.012 0.000 1.217 221 G CA 0.215 45.324 45.100 0.014 0.000 0.799 221 G HN 0.138 nan 8.290 nan 0.000 0.538 222 R N 0.047 120.526 120.500 -0.036 0.000 2.097 222 R HA -0.003 4.367 4.340 0.050 0.000 0.236 222 R C 0.249 176.532 176.300 -0.027 0.000 1.135 222 R CA 1.351 57.428 56.100 -0.038 0.000 0.934 222 R CB -0.161 30.105 30.300 -0.057 0.000 0.846 222 R HN 0.244 nan 8.270 nan 0.000 0.431 223 K N -0.346 120.037 120.400 -0.028 0.000 2.551 223 K HA 0.262 4.612 4.320 0.050 0.000 0.269 223 K C -1.398 175.188 176.600 -0.023 0.000 0.949 223 K CA -0.879 55.394 56.287 -0.023 0.000 0.849 223 K CB 2.045 34.533 32.500 -0.021 0.000 1.411 223 K HN -0.275 nan 8.250 nan 0.000 0.432 224 K N 2.794 123.178 120.400 -0.027 0.000 2.276 224 K HA 0.274 4.624 4.320 0.050 0.000 0.283 224 K C -0.340 176.241 176.600 -0.031 0.000 1.044 224 K CA -0.211 56.054 56.287 -0.037 0.000 0.944 224 K CB 0.595 33.067 32.500 -0.047 0.000 1.012 224 K HN 0.570 nan 8.250 nan 0.000 0.472 225 R N 2.109 122.588 120.500 -0.035 0.000 2.716 225 R HA 0.504 4.874 4.340 0.050 0.000 0.271 225 R C -3.099 173.171 176.300 -0.050 0.000 1.028 225 R CA -2.174 53.906 56.100 -0.033 0.000 0.883 225 R CB -0.146 30.146 30.300 -0.014 0.000 1.250 225 R HN 0.267 nan 8.270 nan 0.000 0.465 226 P HA 0.174 nan 4.420 nan 0.000 0.267 226 P C -0.448 176.846 177.300 -0.010 0.000 1.200 226 P CA 0.088 63.131 63.100 -0.095 0.000 0.772 226 P CB 0.411 31.966 31.700 -0.242 0.000 0.855 227 I N 2.109 122.701 120.570 0.038 0.000 2.404 227 I HA 0.276 4.476 4.170 0.050 0.000 0.293 227 I C 0.226 176.456 176.117 0.188 0.000 0.992 227 I CA -0.604 60.755 61.300 0.099 0.000 1.149 227 I CB 1.209 39.250 38.000 0.069 0.000 1.315 227 I HN 0.415 nan 8.210 nan 0.000 0.446 228 H N 6.257 125.422 119.070 0.159 0.000 2.504 228 H HA 0.516 5.102 4.556 0.050 0.000 0.322 228 H C -1.352 174.078 175.328 0.170 0.000 1.055 228 H CA -0.664 55.522 56.048 0.230 0.000 1.231 228 H CB 1.455 31.380 29.762 0.272 0.000 1.417 228 H HN 0.400 nan 8.280 nan 0.000 0.472 229 L N 4.727 125.851 121.223 -0.165 0.000 2.294 229 L HA 0.401 4.770 4.340 0.050 0.000 0.283 229 L C -0.787 176.061 176.870 -0.037 0.000 1.015 229 L CA -0.052 54.780 54.840 -0.013 0.000 0.831 229 L CB 1.253 43.301 42.059 -0.019 0.000 1.217 229 L HN 0.559 nan 8.230 nan 0.000 0.420 230 S N 5.306 121.057 115.700 0.084 0.000 2.461 230 S HA 0.469 4.969 4.470 0.050 0.000 0.322 230 S C -0.928 173.558 174.600 -0.191 0.000 1.063 230 S CA -0.391 57.790 58.200 -0.032 0.000 1.120 230 S CB -0.116 62.973 63.200 -0.185 0.000 0.968 230 S HN 0.436 nan 8.310 nan 0.000 0.467 231 F N 4.743 124.553 119.950 -0.234 0.000 2.361 231 F HA 0.383 4.940 4.527 0.051 0.000 0.364 231 F C 0.095 175.720 175.800 -0.292 0.000 1.120 231 F CA -1.302 56.567 58.000 -0.218 0.000 1.102 231 F CB 0.891 39.806 39.000 -0.141 0.000 1.183 231 F HN 0.443 nan 8.300 nan 0.000 0.476 232 D N 4.983 125.309 120.400 -0.124 0.000 2.280 232 D HA 0.115 4.785 4.640 0.050 0.000 0.243 232 D C 1.317 177.755 176.300 0.230 0.000 1.129 232 D CA -0.118 53.845 54.000 -0.061 0.000 0.848 232 D CB 1.655 42.458 40.800 0.005 0.000 1.107 232 D HN 0.447 nan 8.370 nan 0.000 0.471 233 V N 1.951 122.017 119.914 0.255 0.000 2.688 233 V HA -0.237 3.913 4.120 0.050 0.000 0.256 233 V C 1.372 177.611 176.094 0.241 0.000 1.084 233 V CA 1.925 64.399 62.300 0.289 0.000 1.103 233 V CB -0.890 31.015 31.823 0.137 0.000 0.688 233 V HN 0.564 nan 8.190 nan 0.000 0.480 234 D N 1.207 121.712 120.400 0.176 0.000 2.352 234 D HA 0.085 4.755 4.640 0.050 0.000 0.232 234 D C 1.883 178.241 176.300 0.097 0.000 1.055 234 D CA 0.902 54.991 54.000 0.149 0.000 0.891 234 D CB -0.389 40.518 40.800 0.178 0.000 0.897 234 D HN 0.438 nan 8.370 nan 0.000 0.529 235 G N 0.040 108.895 108.800 0.090 0.000 2.448 235 G HA2 0.031 4.021 3.960 0.050 0.000 0.218 235 G HA3 0.031 4.021 3.960 0.050 0.000 0.218 235 G C 0.786 175.732 174.900 0.076 0.000 1.135 235 G CA 0.015 45.110 45.100 -0.008 0.000 0.784 235 G HN 0.264 nan 8.290 nan 0.000 0.543 236 L N 0.348 121.689 121.223 0.196 0.000 2.439 236 L HA 0.266 4.636 4.340 0.050 0.000 0.259 236 L C 0.163 177.172 176.870 0.232 0.000 1.129 236 L CA -0.768 54.220 54.840 0.246 0.000 0.803 236 L CB 0.854 43.101 42.059 0.313 0.000 1.161 236 L HN 0.096 nan 8.230 nan 0.000 0.462 237 D N 1.258 121.836 120.400 0.298 0.000 2.414 237 D HA 0.052 4.722 4.640 0.050 0.000 0.242 237 D C -1.791 174.588 176.300 0.131 0.000 1.129 237 D CA -1.338 52.777 54.000 0.192 0.000 0.885 237 D CB 1.975 42.882 40.800 0.178 0.000 1.198 237 D HN 0.215 nan 8.370 nan 0.000 0.437 238 P HA -0.142 nan 4.420 nan 0.000 0.221 238 P C 1.321 178.588 177.300 -0.054 0.000 1.141 238 P CA 0.505 63.618 63.100 0.022 0.000 0.794 238 P CB 0.313 32.020 31.700 0.011 0.000 0.764 239 V N -2.362 117.432 119.914 -0.200 0.000 2.809 239 V HA -0.150 4.000 4.120 0.050 0.000 0.256 239 V C 1.565 177.385 176.094 -0.456 0.000 1.080 239 V CA 1.658 63.709 62.300 -0.416 0.000 1.102 239 V CB -0.955 30.437 31.823 -0.719 0.000 0.705 239 V HN 0.057 nan 8.190 nan 0.000 0.475 240 F N -0.106 119.894 119.950 0.084 0.000 2.602 240 F HA 0.142 4.698 4.527 0.048 0.000 0.284 240 F C 1.498 177.365 175.800 0.112 0.000 1.111 240 F CA 0.753 58.825 58.000 0.121 0.000 1.405 240 F CB -0.169 38.962 39.000 0.218 0.000 1.121 240 F HN 0.145 nan 8.300 nan 0.000 0.603 241 T N -1.762 112.942 114.554 0.249 0.000 3.630 241 T HA 0.251 4.631 4.350 0.050 0.000 0.238 241 T C -1.932 172.837 174.700 0.115 0.000 1.195 241 T CA -1.510 60.695 62.100 0.175 0.000 1.433 241 T CB 0.595 69.576 68.868 0.188 0.000 0.940 241 T HN -0.110 nan 8.240 nan 0.000 0.641 242 P HA -0.005 nan 4.420 nan 0.000 0.218 242 P C 0.818 178.152 177.300 0.057 0.000 1.149 242 P CA 0.649 63.780 63.100 0.052 0.000 0.817 242 P CB -0.082 31.634 31.700 0.026 0.000 0.785 243 A N 0.964 123.820 122.820 0.061 0.000 3.026 243 A HA 0.394 4.744 4.320 0.050 0.000 0.272 243 A C 0.454 178.078 177.584 0.067 0.000 1.782 243 A CA 0.190 52.261 52.037 0.056 0.000 1.451 243 A CB -1.387 17.643 19.000 0.049 0.000 1.081 243 A HN 0.366 nan 8.150 nan 0.000 0.611 244 T N -3.573 111.026 114.554 0.075 0.000 2.868 244 T HA 0.561 4.941 4.350 0.050 0.000 0.306 244 T C 1.061 175.818 174.700 0.094 0.000 1.224 244 T CA 0.013 62.168 62.100 0.092 0.000 1.012 244 T CB 1.297 70.233 68.868 0.113 0.000 1.221 244 T HN 0.490 nan 8.240 nan 0.000 0.499 245 G N 0.654 109.520 108.800 0.110 0.000 2.418 245 G HA2 0.115 4.105 3.960 0.050 0.000 0.217 245 G HA3 0.115 4.105 3.960 0.050 0.000 0.217 245 G C 0.582 175.547 174.900 0.110 0.000 1.158 245 G CA 0.803 45.969 45.100 0.109 0.000 0.771 245 G HN 0.896 nan 8.290 nan 0.000 0.545 246 T N 2.336 116.969 114.554 0.133 0.000 3.390 246 T HA 0.458 4.838 4.350 0.050 0.000 0.351 246 T C -2.805 172.013 174.700 0.196 0.000 1.759 246 T CA -1.115 61.067 62.100 0.137 0.000 1.561 246 T CB 1.850 70.749 68.868 0.051 0.000 1.011 246 T HN -0.002 nan 8.240 nan 0.000 0.689 247 P HA 0.351 nan 4.420 nan 0.000 0.271 247 P C -0.807 176.550 177.300 0.096 0.000 1.216 247 P CA -0.363 62.801 63.100 0.107 0.000 0.776 247 P CB 0.795 32.539 31.700 0.073 0.000 0.881 248 V N 3.744 123.699 119.914 0.070 0.000 2.567 248 V HA 0.178 4.328 4.120 0.050 0.000 0.298 248 V C 0.443 176.552 176.094 0.025 0.000 1.047 248 V CA -0.964 61.361 62.300 0.041 0.000 0.880 248 V CB 1.764 33.594 31.823 0.011 0.000 1.009 248 V HN 0.500 nan 8.190 nan 0.000 0.429 249 V N 1.918 121.844 119.914 0.020 0.000 3.332 249 V HA 0.609 4.759 4.120 0.050 0.000 0.305 249 V C 1.278 177.382 176.094 0.016 0.000 1.114 249 V CA 0.736 63.044 62.300 0.014 0.000 1.194 249 V CB 0.208 32.035 31.823 0.007 0.000 1.027 249 V HN 2.120 nan 8.190 nan 0.000 0.492 250 G N 1.495 110.309 108.800 0.022 0.000 2.272 250 G HA2 0.009 3.999 3.960 0.050 0.000 0.280 250 G HA3 0.009 3.999 3.960 0.050 0.000 0.280 250 G C 0.416 175.342 174.900 0.043 0.000 1.067 250 G CA 0.255 45.373 45.100 0.031 0.000 0.902 250 G HN 1.888 nan 8.290 nan 0.000 0.500 251 G N -1.298 107.541 108.800 0.066 0.000 2.535 251 G HA2 0.681 4.671 3.960 0.050 0.000 0.303 251 G HA3 0.681 4.671 3.960 0.050 0.000 0.303 251 G C 0.520 175.493 174.900 0.121 0.000 1.237 251 G CA -1.124 44.026 45.100 0.083 0.000 0.986 251 G HN 0.678 nan 8.290 nan 0.000 0.494 252 L N 0.692 121.985 121.223 0.117 0.000 2.483 252 L HA 0.195 4.565 4.340 0.050 0.000 0.276 252 L C 1.404 178.389 176.870 0.191 0.000 1.213 252 L CA -0.322 54.590 54.840 0.120 0.000 0.843 252 L CB 0.713 42.828 42.059 0.093 0.000 1.107 252 L HN 0.665 nan 8.230 nan 0.000 0.487 253 S N 1.306 117.100 115.700 0.156 0.000 2.661 253 S HA 0.103 4.603 4.470 0.050 0.000 0.265 253 S C 0.827 175.338 174.600 -0.150 0.000 1.225 253 S CA -0.425 57.876 58.200 0.168 0.000 0.986 253 S CB 0.470 63.767 63.200 0.161 0.000 1.008 253 S HN 0.547 nan 8.310 nan 0.000 0.565 254 Y N 1.238 120.995 120.300 -0.904 0.000 2.114 254 Y HA -0.068 4.512 4.550 0.050 0.000 0.284 254 Y C 2.726 178.430 175.900 -0.327 0.000 1.143 254 Y CA 1.850 59.454 58.100 -0.826 0.000 1.135 254 Y CB -0.314 37.440 38.460 -1.177 0.000 0.980 254 Y HN 0.647 nan 8.280 nan 0.000 0.499 255 R N 0.113 120.581 120.500 -0.053 0.000 2.105 255 R HA -0.191 4.179 4.340 0.050 0.000 0.239 255 R C 2.130 178.438 176.300 0.013 0.000 1.135 255 R CA 1.989 58.094 56.100 0.009 0.000 0.967 255 R CB -0.291 30.032 30.300 0.038 0.000 0.861 255 R HN 0.511 nan 8.270 nan 0.000 0.442 256 E N -0.645 119.559 120.200 0.007 0.000 2.107 256 E HA -0.087 4.293 4.350 0.050 0.000 0.191 256 E C 2.127 178.769 176.600 0.069 0.000 0.982 256 E CA 0.951 57.384 56.400 0.055 0.000 0.809 256 E CB -0.131 29.592 29.700 0.039 0.000 0.756 256 E HN 0.487 nan 8.360 nan 0.000 0.459 257 G N 1.386 110.190 108.800 0.007 0.000 2.418 257 G HA2 -0.236 3.754 3.960 0.050 0.000 0.217 257 G HA3 -0.236 3.754 3.960 0.050 0.000 0.217 257 G C 1.569 176.448 174.900 -0.034 0.000 1.158 257 G CA 0.433 45.559 45.100 0.044 0.000 0.771 257 G HN 0.090 nan 8.290 nan 0.000 0.545 258 L N -1.234 119.909 121.223 -0.135 0.000 2.156 258 L HA 0.016 4.386 4.340 0.050 0.000 0.208 258 L C 2.546 179.395 176.870 -0.035 0.000 1.095 258 L CA 0.783 55.543 54.840 -0.133 0.000 0.770 258 L CB -0.317 41.645 42.059 -0.163 0.000 0.914 258 L HN 0.292 nan 8.230 nan 0.000 0.439 259 Y N 0.655 120.922 120.300 -0.054 0.000 2.242 259 Y HA -0.195 4.385 4.550 0.049 0.000 0.291 259 Y C 2.343 178.239 175.900 -0.006 0.000 1.137 259 Y CA 1.311 59.397 58.100 -0.023 0.000 1.181 259 Y CB -0.026 38.418 38.460 -0.027 0.000 0.989 259 Y HN 0.007 nan 8.280 nan 0.000 0.527 260 I N -0.400 120.196 120.570 0.043 0.000 2.142 260 I HA -0.342 3.858 4.170 0.050 0.000 0.240 260 I C 2.478 178.580 176.117 -0.025 0.000 1.078 260 I CA 2.064 63.367 61.300 0.006 0.000 1.343 260 I CB -0.720 37.323 38.000 0.073 0.000 1.046 260 I HN 0.337 nan 8.210 nan 0.000 0.405 261 T N -2.138 112.406 114.554 -0.016 0.000 2.915 261 T HA -0.119 4.261 4.350 0.050 0.000 0.269 261 T C 1.598 176.260 174.700 -0.063 0.000 1.071 261 T CA 1.054 63.129 62.100 -0.041 0.000 1.132 261 T CB -0.364 68.448 68.868 -0.093 0.000 0.878 261 T HN 0.392 nan 8.240 nan 0.000 0.479 262 E N 0.774 120.904 120.200 -0.116 0.000 2.072 262 E HA -0.096 4.284 4.350 0.050 0.000 0.191 262 E C 2.523 179.087 176.600 -0.061 0.000 0.985 262 E CA 0.929 57.269 56.400 -0.099 0.000 0.801 262 E CB -0.016 29.587 29.700 -0.161 0.000 0.750 262 E HN 0.440 nan 8.360 nan 0.000 0.452 263 E N 0.692 120.787 120.200 -0.176 0.000 2.110 263 E HA -0.147 4.233 4.350 0.050 0.000 0.193 263 E C 2.135 178.834 176.600 0.165 0.000 0.988 263 E CA 0.690 57.078 56.400 -0.019 0.000 0.804 263 E CB -0.103 29.577 29.700 -0.034 0.000 0.745 263 E HN 0.345 nan 8.360 nan 0.000 0.458 264 I N 0.263 120.943 120.570 0.183 0.000 2.179 264 I HA -0.308 3.891 4.170 0.050 0.000 0.242 264 I C 2.499 178.602 176.117 -0.023 0.000 1.088 264 I CA 1.239 62.627 61.300 0.148 0.000 1.357 264 I CB -0.415 37.652 38.000 0.111 0.000 1.051 264 I HN 0.095 nan 8.210 nan 0.000 0.409 265 Y N 2.201 122.434 120.300 -0.110 0.000 2.207 265 Y HA -0.286 4.294 4.550 0.049 0.000 0.287 265 Y C 2.301 178.147 175.900 -0.089 0.000 1.156 265 Y CA 1.695 59.721 58.100 -0.122 0.000 1.182 265 Y CB -0.277 38.111 38.460 -0.119 0.000 0.979 265 Y HN -0.008 nan 8.280 nan 0.000 0.521 266 K N -0.410 119.899 120.400 -0.152 0.000 2.442 266 K HA -0.107 4.243 4.320 0.050 0.000 0.198 266 K C 1.955 178.372 176.600 -0.306 0.000 1.042 266 K CA 1.429 57.581 56.287 -0.224 0.000 0.958 266 K CB -0.210 32.259 32.500 -0.050 0.000 0.766 266 K HN 0.588 nan 8.250 nan 0.000 0.474 267 T N -3.321 111.019 114.554 -0.357 0.000 2.985 267 T HA 0.047 4.427 4.350 0.050 0.000 0.266 267 T C 1.687 176.205 174.700 -0.305 0.000 1.076 267 T CA 0.831 62.697 62.100 -0.390 0.000 1.135 267 T CB -0.040 68.512 68.868 -0.527 0.000 0.890 267 T HN 0.314 nan 8.240 nan 0.000 0.480 268 G N 1.199 109.799 108.800 -0.333 0.000 2.179 268 G HA2 -0.235 3.755 3.960 0.050 0.000 0.260 268 G HA3 -0.235 3.755 3.960 0.050 0.000 0.260 268 G C 0.612 175.413 174.900 -0.166 0.000 0.977 268 G CA 0.383 45.323 45.100 -0.266 0.000 0.641 268 G HN 0.577 nan 8.290 nan 0.000 0.533 269 L N 0.165 121.286 121.223 -0.170 0.000 2.628 269 L HA 0.431 4.801 4.340 0.050 0.000 0.229 269 L C 1.189 178.011 176.870 -0.079 0.000 1.137 269 L CA -0.553 54.217 54.840 -0.117 0.000 0.909 269 L CB 0.224 42.208 42.059 -0.125 0.000 1.137 269 L HN 0.279 nan 8.230 nan 0.000 0.470 270 L N -0.468 120.703 121.223 -0.086 0.000 2.513 270 L HA -0.023 4.347 4.340 0.050 0.000 0.272 270 L C 1.028 177.891 176.870 -0.011 0.000 1.187 270 L CA 0.964 55.765 54.840 -0.066 0.000 0.895 270 L CB 1.022 42.995 42.059 -0.144 0.000 1.147 270 L HN 0.034 nan 8.230 nan 0.000 0.483 271 S N 2.405 118.123 115.700 0.029 0.000 2.769 271 S HA 0.454 4.954 4.470 0.050 0.000 0.258 271 S C 0.342 174.893 174.600 -0.082 0.000 1.080 271 S CA 0.314 58.546 58.200 0.055 0.000 0.943 271 S CB 0.073 63.364 63.200 0.153 0.000 0.893 271 S HN 0.866 nan 8.310 nan 0.000 0.490 272 G N 1.378 110.140 108.800 -0.064 0.000 2.662 272 G HA2 0.665 4.655 3.960 0.050 0.000 0.302 272 G HA3 0.665 4.655 3.960 0.050 0.000 0.302 272 G C -1.992 172.634 174.900 -0.456 0.000 1.389 272 G CA -0.431 44.486 45.100 -0.305 0.000 0.998 272 G HN 0.360 nan 8.290 nan 0.000 0.502 273 L N 1.645 122.676 121.223 -0.320 0.000 2.445 273 L HA 0.560 4.930 4.340 0.050 0.000 0.262 273 L C -1.601 175.217 176.870 -0.087 0.000 0.974 273 L CA -0.890 53.806 54.840 -0.240 0.000 0.822 273 L CB 2.599 44.604 42.059 -0.090 0.000 1.339 273 L HN 0.452 nan 8.230 nan 0.000 0.409 274 D N 5.768 126.147 120.400 -0.035 0.000 2.649 274 D HA 0.425 5.095 4.640 0.050 0.000 0.249 274 D C -0.518 175.779 176.300 -0.004 0.000 1.112 274 D CA -0.275 53.746 54.000 0.034 0.000 0.850 274 D CB 3.008 43.874 40.800 0.110 0.000 1.399 274 D HN 0.226 nan 8.370 nan 0.000 0.503 275 I N 3.103 123.664 120.570 -0.015 0.000 2.460 275 I HA 0.226 4.426 4.170 0.050 0.000 0.277 275 I C -0.074 176.017 176.117 -0.044 0.000 1.057 275 I CA -0.364 60.912 61.300 -0.040 0.000 1.179 275 I CB 0.345 38.311 38.000 -0.056 0.000 1.329 275 I HN 0.180 nan 8.210 nan 0.000 0.478 276 M N 3.978 123.514 119.600 -0.106 0.000 2.706 276 M HA 0.452 4.962 4.480 0.050 0.000 0.304 276 M C 0.862 177.126 176.300 -0.061 0.000 1.217 276 M CA -0.393 54.831 55.300 -0.128 0.000 0.922 276 M CB 0.837 33.219 32.600 -0.363 0.000 1.637 276 M HN 0.285 nan 8.290 nan 0.000 0.492 277 E N -0.950 119.254 120.200 0.006 0.000 2.971 277 E HA -0.124 4.256 4.350 0.050 0.000 0.278 277 E C -0.886 175.757 176.600 0.071 0.000 1.009 277 E CA 0.319 56.761 56.400 0.070 0.000 0.862 277 E CB -2.175 27.582 29.700 0.095 0.000 1.436 277 E HN 0.501 nan 8.360 nan 0.000 0.434 278 V N 2.238 122.184 119.914 0.053 0.000 2.387 278 V HA 0.124 4.274 4.120 0.050 0.000 0.260 278 V C 0.773 176.899 176.094 0.052 0.000 1.054 278 V CA -0.221 62.110 62.300 0.052 0.000 0.967 278 V CB 0.977 32.822 31.823 0.036 0.000 1.036 278 V HN 0.124 nan 8.190 nan 0.000 0.481 279 N N 8.313 127.046 118.700 0.054 0.000 2.609 279 N HA 0.298 5.068 4.740 0.050 0.000 0.234 279 N C -1.592 173.941 175.510 0.039 0.000 1.001 279 N CA -1.866 51.212 53.050 0.046 0.000 0.926 279 N CB 2.133 40.649 38.487 0.048 0.000 1.130 279 N HN 0.313 nan 8.380 nan 0.000 0.510 280 P HA -0.032 nan 4.420 nan 0.000 0.239 280 P C 0.807 178.121 177.300 0.024 0.000 1.184 280 P CA 0.804 63.922 63.100 0.029 0.000 0.760 280 P CB 0.126 31.842 31.700 0.027 0.000 0.884 281 T N -4.382 110.185 114.554 0.023 0.000 3.015 281 T HA 0.160 4.540 4.350 0.050 0.000 0.250 281 T C 1.666 176.377 174.700 0.019 0.000 1.057 281 T CA 0.007 62.117 62.100 0.018 0.000 1.066 281 T CB -0.773 68.103 68.868 0.013 0.000 0.959 281 T HN 0.010 nan 8.240 nan 0.000 0.488 282 L N 1.693 122.930 121.223 0.024 0.000 2.599 282 L HA 0.332 4.702 4.340 0.050 0.000 0.230 282 L C 1.473 178.359 176.870 0.026 0.000 1.141 282 L CA -0.314 54.542 54.840 0.026 0.000 0.877 282 L CB -0.397 41.682 42.059 0.034 0.000 1.009 282 L HN 0.402 nan 8.230 nan 0.000 0.447 283 G N 0.157 108.972 108.800 0.025 0.000 2.356 283 G HA2 0.001 3.991 3.960 0.050 0.000 0.273 283 G HA3 0.001 3.991 3.960 0.050 0.000 0.273 283 G C 0.811 175.721 174.900 0.017 0.000 1.213 283 G CA -0.289 44.825 45.100 0.023 0.000 0.955 283 G HN 0.158 nan 8.290 nan 0.000 0.454 284 K N 1.197 121.606 120.400 0.015 0.000 2.280 284 K HA -0.053 4.297 4.320 0.050 0.000 0.202 284 K C 1.008 177.613 176.600 0.008 0.000 1.047 284 K CA 1.432 57.725 56.287 0.010 0.000 0.942 284 K CB 0.066 32.571 32.500 0.008 0.000 0.739 284 K HN 0.627 nan 8.250 nan 0.000 0.457 285 T N -4.057 110.502 114.554 0.009 0.000 2.956 285 T HA 0.299 4.679 4.350 0.050 0.000 0.312 285 T C -2.509 172.198 174.700 0.010 0.000 1.151 285 T CA -1.890 60.215 62.100 0.007 0.000 1.024 285 T CB 1.857 70.727 68.868 0.004 0.000 1.140 285 T HN -0.269 nan 8.240 nan 0.000 0.473 286 P HA -0.190 nan 4.420 nan 0.000 0.217 286 P C 1.334 178.642 177.300 0.013 0.000 1.148 286 P CA 1.605 64.712 63.100 0.011 0.000 0.834 286 P CB 0.136 31.841 31.700 0.009 0.000 0.783 287 E N 0.368 120.575 120.200 0.011 0.000 2.208 287 E HA -0.186 4.194 4.350 0.050 0.000 0.193 287 E C 1.623 178.233 176.600 0.017 0.000 0.988 287 E CA 1.372 57.780 56.400 0.012 0.000 0.828 287 E CB -1.268 28.436 29.700 0.007 0.000 0.763 287 E HN 0.285 nan 8.360 nan 0.000 0.478 288 E N 0.323 120.533 120.200 0.017 0.000 2.268 288 E HA -0.076 4.304 4.350 0.050 0.000 0.195 288 E C 1.931 178.550 176.600 0.033 0.000 0.995 288 E CA 1.019 57.433 56.400 0.023 0.000 0.836 288 E CB 0.148 29.858 29.700 0.018 0.000 0.763 288 E HN 0.205 nan 8.360 nan 0.000 0.491 289 V N 0.934 120.865 119.914 0.029 0.000 2.407 289 V HA -0.186 3.964 4.120 0.050 0.000 0.245 289 V C 2.259 178.374 176.094 0.034 0.000 1.041 289 V CA 1.906 64.225 62.300 0.031 0.000 1.040 289 V CB -0.468 31.370 31.823 0.025 0.000 0.671 289 V HN 0.285 nan 8.190 nan 0.000 0.455 290 T N -0.219 114.353 114.554 0.030 0.000 2.746 290 T HA -0.235 4.145 4.350 0.050 0.000 0.267 290 T C 2.025 176.752 174.700 0.044 0.000 1.039 290 T CA 1.816 63.935 62.100 0.031 0.000 1.142 290 T CB -0.252 68.630 68.868 0.024 0.000 0.866 290 T HN 0.361 nan 8.240 nan 0.000 0.444 291 R N 0.611 121.141 120.500 0.049 0.000 2.083 291 R HA -0.132 4.238 4.340 0.050 0.000 0.237 291 R C 2.393 178.756 176.300 0.104 0.000 1.137 291 R CA 1.943 58.086 56.100 0.073 0.000 0.951 291 R CB -0.522 29.816 30.300 0.063 0.000 0.851 291 R HN 0.311 nan 8.270 nan 0.000 0.434 292 T N 0.040 114.646 114.554 0.088 0.000 2.777 292 T HA -0.068 4.312 4.350 0.050 0.000 0.266 292 T C 1.841 176.581 174.700 0.066 0.000 1.040 292 T CA 1.315 63.470 62.100 0.092 0.000 1.141 292 T CB -0.131 68.782 68.868 0.075 0.000 0.868 292 T HN 0.031 nan 8.240 nan 0.000 0.444 293 V N 2.609 122.552 119.914 0.049 0.000 2.343 293 V HA -0.169 3.981 4.120 0.050 0.000 0.247 293 V C 2.413 178.525 176.094 0.029 0.000 1.051 293 V CA 1.516 63.834 62.300 0.030 0.000 1.036 293 V CB -0.638 31.201 31.823 0.026 0.000 0.654 293 V HN 0.424 nan 8.190 nan 0.000 0.451 294 N N -0.011 118.720 118.700 0.050 0.000 2.188 294 N HA -0.118 4.652 4.740 0.050 0.000 0.184 294 N C 1.911 177.474 175.510 0.087 0.000 1.018 294 N CA 1.795 54.881 53.050 0.061 0.000 0.858 294 N CB -0.587 37.943 38.487 0.072 0.000 0.989 294 N HN 0.455 nan 8.380 nan 0.000 0.426 295 T N 0.785 115.416 114.554 0.128 0.000 2.737 295 T HA -0.037 4.343 4.350 0.050 0.000 0.265 295 T C 1.971 176.624 174.700 -0.078 0.000 1.038 295 T CA 1.358 63.544 62.100 0.142 0.000 1.144 295 T CB -0.349 68.653 68.868 0.224 0.000 0.866 295 T HN 0.318 nan 8.240 nan 0.000 0.434 296 A N 1.001 123.775 122.820 -0.077 0.000 1.902 296 A HA -0.052 4.298 4.320 0.050 0.000 0.217 296 A C 2.589 180.079 177.584 -0.156 0.000 1.181 296 A CA 1.363 53.298 52.037 -0.170 0.000 0.623 296 A CB -1.052 17.886 19.000 -0.102 0.000 0.818 296 A HN 0.347 nan 8.150 nan 0.000 0.443 297 V N -0.121 119.747 119.914 -0.076 0.000 2.295 297 V HA -0.261 3.889 4.120 0.050 0.000 0.246 297 V C 3.067 179.117 176.094 -0.072 0.000 1.049 297 V CA 1.973 64.240 62.300 -0.056 0.000 1.024 297 V CB -1.251 30.561 31.823 -0.018 0.000 0.648 297 V HN 0.622 nan 8.190 nan 0.000 0.447 298 A N -0.329 122.447 122.820 -0.073 0.000 1.940 298 A HA -0.176 4.174 4.320 0.050 0.000 0.219 298 A C 2.224 179.698 177.584 -0.183 0.000 1.176 298 A CA 1.840 53.822 52.037 -0.092 0.000 0.631 298 A CB -0.544 18.425 19.000 -0.052 0.000 0.814 298 A HN 0.509 nan 8.150 nan 0.000 0.446 299 L N -0.838 120.221 121.223 -0.273 0.000 2.012 299 L HA -0.188 4.182 4.340 0.050 0.000 0.210 299 L C 2.851 179.568 176.870 -0.255 0.000 1.073 299 L CA 1.893 56.523 54.840 -0.351 0.000 0.748 299 L CB -0.995 40.716 42.059 -0.580 0.000 0.891 299 L HN 0.357 nan 8.230 nan 0.000 0.431 300 T N 0.274 114.717 114.554 -0.185 0.000 2.708 300 T HA -0.173 4.207 4.350 0.050 0.000 0.266 300 T C 1.971 176.690 174.700 0.032 0.000 1.037 300 T CA 1.269 63.332 62.100 -0.062 0.000 1.146 300 T CB -0.308 68.566 68.868 0.010 0.000 0.865 300 T HN 0.183 nan 8.240 nan 0.000 0.435 301 L N 0.881 122.106 121.223 0.003 0.000 2.079 301 L HA -0.127 4.243 4.340 0.050 0.000 0.210 301 L C 2.884 179.721 176.870 -0.055 0.000 1.081 301 L CA 1.136 55.990 54.840 0.023 0.000 0.752 301 L CB -0.652 41.398 42.059 -0.014 0.000 0.896 301 L HN 0.291 nan 8.230 nan 0.000 0.433 302 S N -0.767 114.856 115.700 -0.127 0.000 2.368 302 S HA -0.215 4.285 4.470 0.050 0.000 0.225 302 S C 2.084 176.539 174.600 -0.242 0.000 1.030 302 S CA 1.485 59.575 58.200 -0.183 0.000 0.999 302 S CB -0.335 62.760 63.200 -0.176 0.000 0.844 302 S HN 0.533 nan 8.310 nan 0.000 0.459 303 C N 0.593 119.718 119.300 -0.292 0.000 2.422 303 C HA 0.087 4.577 4.460 0.050 0.000 0.286 303 C C 1.164 175.719 174.990 -0.726 0.000 1.412 303 C CA 0.288 59.008 59.018 -0.498 0.000 1.786 303 C CB -1.753 25.557 27.740 -0.718 0.000 1.835 303 C HN 0.623 nan 8.230 nan 0.000 0.533 304 F N -0.167 119.685 119.950 -0.164 0.000 2.855 304 F HA 0.447 5.004 4.527 0.049 0.000 0.317 304 F C 1.447 177.092 175.800 -0.259 0.000 1.169 304 F CA 0.507 58.389 58.000 -0.196 0.000 1.299 304 F CB -0.139 38.626 39.000 -0.392 0.000 0.962 304 F HN 0.222 nan 8.300 nan 0.000 0.506 305 G N -0.516 107.745 108.800 -0.900 0.000 2.339 305 G HA2 -0.248 3.742 3.960 0.050 0.000 0.209 305 G HA3 -0.248 3.742 3.960 0.050 0.000 0.209 305 G C 0.441 175.020 174.900 -0.535 0.000 1.015 305 G CA -0.235 44.160 45.100 -1.175 0.000 0.635 305 G HN 0.177 nan 8.290 nan 0.000 0.499 306 T N 3.299 117.688 114.554 -0.275 0.000 2.792 306 T HA 0.414 4.794 4.350 0.050 0.000 0.286 306 T C 0.208 174.820 174.700 -0.146 0.000 0.970 306 T CA 0.734 62.744 62.100 -0.150 0.000 1.187 306 T CB 0.684 69.501 68.868 -0.085 0.000 0.915 306 T HN 0.452 nan 8.240 nan 0.000 0.529 307 K N 2.820 123.164 120.400 -0.093 0.000 2.207 307 K HA 0.370 4.720 4.320 0.050 0.000 0.255 307 K C 1.022 177.614 176.600 -0.012 0.000 0.941 307 K CA -0.982 55.274 56.287 -0.052 0.000 0.825 307 K CB 1.958 34.443 32.500 -0.025 0.000 1.119 307 K HN 0.381 nan 8.250 nan 0.000 0.430 308 R N 1.303 121.805 120.500 0.004 0.000 2.193 308 R HA -0.167 4.203 4.340 0.050 0.000 0.229 308 R C 1.643 177.962 176.300 0.031 0.000 1.110 308 R CA 1.600 57.714 56.100 0.024 0.000 0.988 308 R CB 0.026 30.350 30.300 0.040 0.000 0.871 308 R HN 0.714 nan 8.270 nan 0.000 0.458 309 E N -0.243 119.977 120.200 0.033 0.000 2.285 309 E HA 0.051 4.431 4.350 0.050 0.000 0.194 309 E C 0.592 177.216 176.600 0.039 0.000 0.997 309 E CA 0.557 56.980 56.400 0.038 0.000 0.845 309 E CB 0.281 30.009 29.700 0.046 0.000 0.782 309 E HN 0.196 nan 8.360 nan 0.000 0.491 310 G N -0.036 108.787 108.800 0.038 0.000 2.406 310 G HA2 -0.038 3.952 3.960 0.050 0.000 0.680 310 G HA3 -0.038 3.952 3.960 0.050 0.000 0.680 310 G C -1.672 173.271 174.900 0.073 0.000 1.338 310 G CA -0.529 44.601 45.100 0.050 0.000 0.941 310 G HN 0.120 nan 8.290 nan 0.000 0.633 311 N N 0.333 119.085 118.700 0.086 0.000 2.284 311 N HA 0.731 5.501 4.740 0.050 0.000 0.289 311 N C -1.111 174.501 175.510 0.170 0.000 1.179 311 N CA -0.461 52.642 53.050 0.089 0.000 0.774 311 N CB 2.203 40.698 38.487 0.014 0.000 1.548 311 N HN 1.017 nan 8.380 nan 0.000 0.473 312 H N -0.954 118.116 119.070 0.001 0.000 3.094 312 H HA 0.351 4.937 4.556 0.050 0.000 0.346 312 H C -0.943 174.385 175.328 0.000 0.000 1.238 312 H CA -0.593 55.455 56.048 0.001 0.000 1.209 312 H CB 0.653 30.416 29.762 0.002 0.000 1.911 312 H HN 0.176 nan 8.280 nan 0.000 0.540 313 K N 0.000 120.384 120.400 -0.026 0.000 2.780 313 K HA 0.000 4.350 4.320 0.050 0.000 0.191 313 K CA 0.000 56.243 56.287 -0.072 0.000 0.838 313 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543