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 1p8p_1_C DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDNSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT 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 TKREGNHKPE TDYL 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 0.000 176.632 176.600 0.053 0.000 0.988 6 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 6 K CB 0.000 32.537 32.500 0.062 0.000 1.064 7 P HA 0.530 nan 4.420 nan 0.000 0.290 7 P C -0.821 176.526 177.300 0.078 0.000 1.275 7 P CA -0.738 62.406 63.100 0.072 0.000 0.841 7 P CB 0.751 32.474 31.700 0.039 0.000 1.042 8 I N 1.547 122.121 120.570 0.005 0.000 2.569 8 I HA 0.454 4.553 4.170 -0.118 0.000 0.296 8 I C 0.040 176.111 176.117 -0.077 0.000 1.028 8 I CA -0.765 60.476 61.300 -0.099 0.000 1.082 8 I CB 1.732 39.523 38.000 -0.348 0.000 1.264 8 I HN 0.435 nan 8.210 nan 0.000 0.429 9 E N 4.803 124.965 120.200 -0.062 0.000 2.241 9 E HA 0.534 4.813 4.350 -0.118 0.000 0.263 9 E C -1.585 174.994 176.600 -0.035 0.000 0.882 9 E CA -0.593 55.792 56.400 -0.026 0.000 0.769 9 E CB 1.747 31.453 29.700 0.011 0.000 1.185 9 E HN 0.344 nan 8.360 nan 0.000 0.415 10 I N 5.359 125.917 120.570 -0.021 0.000 2.342 10 I HA 0.300 4.399 4.170 -0.118 0.000 0.291 10 I C -0.358 175.764 176.117 0.009 0.000 1.010 10 I CA -0.068 61.223 61.300 -0.014 0.000 1.308 10 I CB 1.067 39.057 38.000 -0.016 0.000 1.400 10 I HN 0.500 nan 8.210 nan 0.000 0.488 11 I N 5.601 126.160 120.570 -0.018 0.000 2.418 11 I HA 0.484 4.583 4.170 -0.118 0.000 0.287 11 I C 0.507 176.628 176.117 0.007 0.000 1.008 11 I CA -0.557 60.714 61.300 -0.047 0.000 1.104 11 I CB 1.728 39.641 38.000 -0.144 0.000 1.264 11 I HN 0.651 nan 8.210 nan 0.000 0.438 12 G N 4.333 113.151 108.800 0.031 0.000 2.338 12 G HA2 0.612 4.501 3.960 -0.118 0.000 0.298 12 G HA3 0.612 4.501 3.960 -0.118 0.000 0.298 12 G C -0.380 174.580 174.900 0.101 0.000 1.140 12 G CA -0.408 44.728 45.100 0.062 0.000 0.860 12 G HN 0.746 nan 8.290 nan 0.000 0.470 13 A N 4.739 127.669 122.820 0.184 0.000 2.802 13 A HA 0.630 4.879 4.320 -0.118 0.000 0.344 13 A C -2.180 175.662 177.584 0.430 0.000 1.215 13 A CA -1.393 50.873 52.037 0.382 0.000 0.821 13 A CB 1.082 20.271 19.000 0.315 0.000 1.099 13 A HN 0.467 nan 8.150 nan 0.000 0.479 14 P HA 0.186 nan 4.420 nan 0.000 0.241 14 P C -0.994 176.600 177.300 0.489 0.000 1.760 14 P CA 0.318 63.627 63.100 0.349 0.000 1.081 14 P CB -0.491 31.346 31.700 0.228 0.000 1.975 15 F N 2.081 122.125 119.950 0.158 0.000 2.532 15 F HA 0.417 4.868 4.527 -0.127 0.000 0.321 15 F C 0.778 176.567 175.800 -0.019 0.000 1.089 15 F CA -0.507 57.482 58.000 -0.018 0.000 0.926 15 F CB 2.277 41.069 39.000 -0.347 0.000 1.168 15 F HN 0.072 nan 8.300 nan 0.000 0.459 16 S N 1.936 117.311 115.700 -0.542 0.000 2.993 16 S HA 0.184 4.583 4.470 -0.118 0.000 0.257 16 S C 0.723 175.036 174.600 -0.479 0.000 0.997 16 S CA -0.436 57.549 58.200 -0.357 0.000 1.191 16 S CB 0.023 63.107 63.200 -0.193 0.000 1.143 16 S HN 0.568 nan 8.310 nan 0.000 0.655 17 K N 1.871 121.705 120.400 -0.945 0.000 2.486 17 K HA 0.289 4.538 4.320 -0.118 0.000 0.194 17 K C 1.779 178.261 176.600 -0.196 0.000 1.033 17 K CA 0.831 56.768 56.287 -0.584 0.000 1.004 17 K CB -0.603 31.456 32.500 -0.734 0.000 0.798 17 K HN 0.548 nan 8.250 nan 0.000 0.495 18 G N 0.093 108.830 108.800 -0.105 0.000 2.744 18 G HA2 -0.093 3.796 3.960 -0.118 0.000 0.211 18 G HA3 -0.093 3.796 3.960 -0.118 0.000 0.211 18 G C -0.066 174.844 174.900 0.016 0.000 1.143 18 G CA 0.358 45.508 45.100 0.083 0.000 0.788 18 G HN 0.411 nan 8.290 nan 0.000 0.534 19 Q N -2.207 117.513 119.800 -0.134 0.000 2.633 19 Q HA 0.389 4.658 4.340 -0.118 0.000 0.289 19 Q C -2.582 173.323 176.000 -0.158 0.000 0.940 19 Q CA -1.425 54.249 55.803 -0.214 0.000 0.785 19 Q CB 1.345 29.683 28.738 -0.667 0.000 1.467 19 Q HN -0.094 nan 8.270 nan 0.000 0.401 20 P HA -0.135 nan 4.420 nan 0.000 0.225 20 P C -0.474 176.777 177.300 -0.082 0.000 1.148 20 P CA 0.792 63.846 63.100 -0.077 0.000 0.779 20 P CB 0.307 31.981 31.700 -0.044 0.000 0.780 21 R N 1.064 121.501 120.500 -0.105 0.000 2.308 21 R HA 0.393 4.663 4.340 -0.118 0.000 0.325 21 R C 0.994 177.247 176.300 -0.078 0.000 1.161 21 R CA -0.359 55.693 56.100 -0.080 0.000 1.022 21 R CB 0.364 30.620 30.300 -0.074 0.000 1.091 21 R HN 0.071 nan 8.270 nan 0.000 0.497 22 G N 0.208 108.970 108.800 -0.063 0.000 2.614 22 G HA2 0.339 4.228 3.960 -0.118 0.000 0.239 22 G HA3 0.339 4.228 3.960 -0.118 0.000 0.239 22 G C 0.898 175.776 174.900 -0.038 0.000 1.240 22 G CA 0.429 45.494 45.100 -0.058 0.000 0.842 22 G HN 0.686 nan 8.290 nan 0.000 0.584 23 G N -1.159 107.624 108.800 -0.028 0.000 2.352 23 G HA2 -0.235 3.654 3.960 -0.118 0.000 0.204 23 G HA3 -0.235 3.654 3.960 -0.118 0.000 0.204 23 G C 1.343 176.243 174.900 -0.000 0.000 1.004 23 G CA 0.782 45.876 45.100 -0.010 0.000 0.648 23 G HN 1.442 nan 8.290 nan 0.000 0.491 24 V N 2.233 122.141 119.914 -0.010 0.000 2.490 24 V HA -0.081 3.968 4.120 -0.118 0.000 0.250 24 V C 2.618 178.733 176.094 0.034 0.000 1.061 24 V CA 2.479 64.784 62.300 0.009 0.000 1.064 24 V CB -0.588 31.231 31.823 -0.005 0.000 0.670 24 V HN 0.697 nan 8.190 nan 0.000 0.461 25 E N 1.712 121.929 120.200 0.028 0.000 2.472 25 E HA -0.226 4.053 4.350 -0.118 0.000 0.200 25 E C 1.606 178.249 176.600 0.071 0.000 1.046 25 E CA 1.091 57.534 56.400 0.073 0.000 0.871 25 E CB -0.349 29.392 29.700 0.068 0.000 0.806 25 E HN 0.644 nan 8.360 nan 0.000 0.533 26 K N 0.337 120.764 120.400 0.046 0.000 2.404 26 K HA 0.139 4.388 4.320 -0.118 0.000 0.194 26 K C 1.899 178.524 176.600 0.042 0.000 1.023 26 K CA 0.392 56.703 56.287 0.040 0.000 1.094 26 K CB 0.256 32.772 32.500 0.027 0.000 0.841 26 K HN 0.233 nan 8.250 nan 0.000 0.523 27 G N 2.849 111.679 108.800 0.050 0.000 2.491 27 G HA2 -0.206 3.683 3.960 -0.118 0.000 0.218 27 G HA3 -0.206 3.683 3.960 -0.118 0.000 0.218 27 G C -1.043 173.886 174.900 0.047 0.000 1.180 27 G CA 0.683 45.812 45.100 0.049 0.000 0.774 27 G HN 0.192 nan 8.290 nan 0.000 0.562 28 P HA -0.066 nan 4.420 nan 0.000 0.216 28 P C 2.155 179.477 177.300 0.037 0.000 1.150 28 P CA 2.043 65.174 63.100 0.051 0.000 0.843 28 P CB -0.131 31.609 31.700 0.068 0.000 0.787 29 A N -0.240 122.602 122.820 0.036 0.000 1.898 29 A HA -0.052 4.197 4.320 -0.118 0.000 0.216 29 A C 2.301 179.898 177.584 0.021 0.000 1.181 29 A CA 1.883 53.935 52.037 0.026 0.000 0.620 29 A CB -1.547 17.468 19.000 0.025 0.000 0.819 29 A HN 0.184 nan 8.150 nan 0.000 0.442 30 A N -0.124 122.710 122.820 0.023 0.000 1.902 30 A HA -0.033 4.216 4.320 -0.118 0.000 0.217 30 A C 2.113 179.707 177.584 0.017 0.000 1.181 30 A CA 1.472 53.521 52.037 0.020 0.000 0.623 30 A CB -0.606 18.407 19.000 0.023 0.000 0.818 30 A HN 0.466 nan 8.150 nan 0.000 0.443 31 L N -1.238 119.996 121.223 0.018 0.000 2.201 31 L HA -0.130 4.139 4.340 -0.118 0.000 0.212 31 L C 2.829 179.704 176.870 0.009 0.000 1.105 31 L CA 0.927 55.775 54.840 0.013 0.000 0.775 31 L CB -0.404 41.663 42.059 0.013 0.000 0.913 31 L HN 0.359 nan 8.230 nan 0.000 0.440 32 R N -0.026 120.480 120.500 0.010 0.000 2.062 32 R HA -0.114 4.155 4.340 -0.118 0.000 0.226 32 R C 2.257 178.560 176.300 0.005 0.000 1.125 32 R CA 0.735 56.839 56.100 0.006 0.000 0.966 32 R CB -0.159 30.145 30.300 0.007 0.000 0.861 32 R HN 0.025 nan 8.270 nan 0.000 0.433 33 K N 1.315 121.720 120.400 0.007 0.000 2.113 33 K HA -0.126 4.123 4.320 -0.118 0.000 0.208 33 K C 1.590 178.194 176.600 0.006 0.000 1.047 33 K CA 1.756 58.047 56.287 0.007 0.000 0.928 33 K CB -0.270 32.235 32.500 0.009 0.000 0.716 33 K HN 0.180 nan 8.250 nan 0.000 0.446 34 A N -0.680 122.144 122.820 0.007 0.000 2.235 34 A HA 0.255 4.504 4.320 -0.118 0.000 0.208 34 A C 1.152 178.738 177.584 0.005 0.000 1.172 34 A CA 0.769 52.811 52.037 0.007 0.000 0.786 34 A CB -0.748 18.258 19.000 0.010 0.000 0.804 34 A HN 0.516 nan 8.150 nan 0.000 0.479 35 G N -1.133 107.668 108.800 0.002 0.000 2.182 35 G HA2 -0.242 3.647 3.960 -0.118 0.000 0.248 35 G HA3 -0.242 3.647 3.960 -0.118 0.000 0.248 35 G C 0.644 175.540 174.900 -0.005 0.000 1.042 35 G CA 0.500 45.599 45.100 -0.002 0.000 0.775 35 G HN 0.897 nan 8.290 nan 0.000 0.501 36 L N 0.182 121.401 121.223 -0.006 0.000 1.989 36 L HA -0.012 4.257 4.340 -0.118 0.000 0.211 36 L C 2.769 179.625 176.870 -0.023 0.000 1.071 36 L CA 2.917 57.750 54.840 -0.012 0.000 0.749 36 L CB -0.714 41.340 42.059 -0.009 0.000 0.890 36 L HN 0.331 nan 8.230 nan 0.000 0.431 37 V N -0.438 119.461 119.914 -0.024 0.000 2.427 37 V HA -0.228 3.821 4.120 -0.118 0.000 0.248 37 V C 2.533 178.608 176.094 -0.031 0.000 1.051 37 V CA 1.731 64.010 62.300 -0.034 0.000 1.048 37 V CB -0.701 31.106 31.823 -0.027 0.000 0.666 37 V HN 0.430 nan 8.190 nan 0.000 0.456 38 E N 0.209 120.397 120.200 -0.020 0.000 2.152 38 E HA -0.134 4.145 4.350 -0.118 0.000 0.192 38 E C 2.204 178.795 176.600 -0.015 0.000 0.983 38 E CA 0.902 57.293 56.400 -0.015 0.000 0.818 38 E CB -0.207 29.488 29.700 -0.009 0.000 0.758 38 E HN 0.555 nan 8.360 nan 0.000 0.467 39 K N -0.046 120.345 120.400 -0.016 0.000 2.217 39 K HA 0.040 4.289 4.320 -0.118 0.000 0.202 39 K C 1.911 178.498 176.600 -0.021 0.000 1.051 39 K CA 0.529 56.808 56.287 -0.013 0.000 0.952 39 K CB 0.054 32.549 32.500 -0.009 0.000 0.736 39 K HN 0.108 nan 8.250 nan 0.000 0.453 40 L N 1.019 122.218 121.223 -0.041 0.000 2.217 40 L HA -0.117 4.152 4.340 -0.118 0.000 0.211 40 L C 1.960 178.798 176.870 -0.053 0.000 1.107 40 L CA 1.072 55.868 54.840 -0.073 0.000 0.783 40 L CB -0.102 41.870 42.059 -0.144 0.000 0.919 40 L HN 0.115 nan 8.230 nan 0.000 0.442 41 K N 0.157 120.535 120.400 -0.037 0.000 2.209 41 K HA -0.167 4.082 4.320 -0.118 0.000 0.204 41 K C 1.376 177.976 176.600 0.000 0.000 1.048 41 K CA 1.047 57.322 56.287 -0.019 0.000 0.940 41 K CB -0.029 32.461 32.500 -0.017 0.000 0.729 41 K HN 0.374 nan 8.250 nan 0.000 0.451 42 E N 0.898 121.099 120.200 0.002 0.000 2.512 42 E HA -0.048 4.231 4.350 -0.118 0.000 0.195 42 E C 0.661 177.276 176.600 0.025 0.000 1.083 42 E CA 0.324 56.732 56.400 0.014 0.000 0.873 42 E CB 0.140 29.847 29.700 0.012 0.000 0.897 42 E HN 0.360 nan 8.360 nan 0.000 0.514 43 T N -1.713 112.862 114.554 0.034 0.000 2.920 43 T HA 0.105 4.384 4.350 -0.118 0.000 0.292 43 T C 1.046 175.803 174.700 0.096 0.000 1.093 43 T CA -0.700 61.442 62.100 0.070 0.000 0.944 43 T CB 0.868 69.796 68.868 0.099 0.000 1.605 43 T HN 0.129 nan 8.240 nan 0.000 0.590 44 E N -0.777 119.518 120.200 0.158 0.000 2.437 44 E HA 0.128 4.407 4.350 -0.118 0.000 0.189 44 E C -0.900 175.698 176.600 -0.003 0.000 1.054 44 E CA -0.501 55.937 56.400 0.064 0.000 0.874 44 E CB -0.165 29.548 29.700 0.020 0.000 1.011 44 E HN 0.590 nan 8.360 nan 0.000 0.474 45 Y N 0.903 121.188 120.300 -0.026 0.000 2.457 45 Y HA 0.310 4.790 4.550 -0.117 0.000 0.333 45 Y C 0.462 176.315 175.900 -0.078 0.000 1.119 45 Y CA -1.254 56.813 58.100 -0.055 0.000 1.143 45 Y CB 1.174 39.558 38.460 -0.126 0.000 1.230 45 Y HN -0.067 nan 8.280 nan 0.000 0.469 46 N N 1.163 119.908 118.700 0.074 0.000 2.444 46 N HA 0.386 5.055 4.740 -0.118 0.000 0.271 46 N C -1.531 173.978 175.510 -0.001 0.000 1.069 46 N CA -0.036 53.025 53.050 0.019 0.000 0.965 46 N CB 1.215 39.704 38.487 0.004 0.000 1.092 46 N HN 0.253 nan 8.380 nan 0.000 0.476 47 V N 3.197 123.094 119.914 -0.028 0.000 2.604 47 V HA 0.498 4.547 4.120 -0.118 0.000 0.305 47 V C 0.076 176.146 176.094 -0.040 0.000 1.043 47 V CA -0.775 61.488 62.300 -0.061 0.000 0.888 47 V CB 2.105 33.872 31.823 -0.093 0.000 0.995 47 V HN 0.593 nan 8.190 nan 0.000 0.429 48 R N 2.116 122.595 120.500 -0.035 0.000 2.574 48 R HA 0.443 4.712 4.340 -0.118 0.000 0.288 48 R C -1.742 174.556 176.300 -0.005 0.000 1.004 48 R CA -0.597 55.493 56.100 -0.016 0.000 0.895 48 R CB 1.865 32.163 30.300 -0.003 0.000 1.191 48 R HN 0.799 nan 8.270 nan 0.000 0.444 49 D N 2.087 122.486 120.400 -0.002 0.000 2.396 49 D HA 0.073 4.642 4.640 -0.118 0.000 0.225 49 D C 0.802 177.126 176.300 0.040 0.000 1.121 49 D CA -0.103 53.906 54.000 0.016 0.000 0.853 49 D CB 0.785 41.585 40.800 -0.001 0.000 1.043 49 D HN 0.577 nan 8.370 nan 0.000 0.500 50 H N 3.880 122.931 119.070 -0.032 0.000 2.423 50 H HA 0.067 4.553 4.556 -0.116 0.000 0.297 50 H C 0.897 176.203 175.328 -0.037 0.000 1.075 50 H CA 1.646 57.675 56.048 -0.032 0.000 1.342 50 H CB 0.244 29.988 29.762 -0.030 0.000 1.395 50 H HN 0.659 nan 8.280 nan 0.000 0.530 51 G N 0.523 109.396 108.800 0.122 0.000 2.549 51 G HA2 -0.179 3.710 3.960 -0.118 0.000 0.404 51 G HA3 -0.179 3.710 3.960 -0.118 0.000 0.404 51 G C -1.539 173.413 174.900 0.086 0.000 1.292 51 G CA -0.146 44.990 45.100 0.060 0.000 0.935 51 G HN 0.339 nan 8.290 nan 0.000 0.512 52 D N 0.642 121.057 120.400 0.024 0.000 2.198 52 D HA 0.531 5.100 4.640 -0.118 0.000 0.245 52 D C 0.956 177.196 176.300 -0.100 0.000 1.079 52 D CA -0.253 53.738 54.000 -0.015 0.000 0.854 52 D CB 1.398 42.191 40.800 -0.012 0.000 1.148 52 D HN 0.515 nan 8.370 nan 0.000 0.456 53 L N 1.088 122.178 121.223 -0.221 0.000 2.439 53 L HA 0.328 4.597 4.340 -0.118 0.000 0.269 53 L C 0.734 177.206 176.870 -0.664 0.000 1.179 53 L CA -0.493 54.075 54.840 -0.454 0.000 0.828 53 L CB 0.442 42.093 42.059 -0.680 0.000 1.106 53 L HN 0.318 nan 8.230 nan 0.000 0.467 54 A N 3.534 126.055 122.820 -0.498 0.000 2.252 54 A HA 0.607 4.857 4.320 -0.118 0.000 0.309 54 A C -0.843 176.517 177.584 -0.373 0.000 1.285 54 A CA -0.383 51.449 52.037 -0.341 0.000 0.900 54 A CB -0.104 18.806 19.000 -0.151 0.000 1.157 54 A HN 0.438 nan 8.150 nan 0.000 0.536 55 F N 2.789 122.770 119.950 0.053 0.000 2.391 55 F HA 0.378 4.839 4.527 -0.110 0.000 0.359 55 F C 0.747 176.591 175.800 0.074 0.000 1.122 55 F CA -0.852 57.181 58.000 0.055 0.000 1.120 55 F CB 1.496 40.585 39.000 0.148 0.000 1.142 55 F HN 0.458 nan 8.300 nan 0.000 0.483 56 V N 0.664 120.705 119.914 0.211 0.000 2.521 56 V HA 0.226 4.275 4.120 -0.118 0.000 0.286 56 V C 0.152 176.340 176.094 0.157 0.000 1.034 56 V CA -0.610 61.771 62.300 0.135 0.000 1.045 56 V CB 0.771 32.637 31.823 0.073 0.000 0.974 56 V HN 0.614 nan 8.190 nan 0.000 0.480 57 D N 3.907 124.388 120.400 0.135 0.000 2.317 57 D HA 0.258 4.827 4.640 -0.118 0.000 0.252 57 D C -0.197 176.156 176.300 0.088 0.000 1.174 57 D CA -0.002 54.072 54.000 0.124 0.000 0.866 57 D CB 1.864 42.722 40.800 0.096 0.000 1.127 57 D HN 0.580 nan 8.370 nan 0.000 0.467 58 V N 7.001 126.967 119.914 0.088 0.000 2.439 58 V HA 0.134 4.183 4.120 -0.118 0.000 0.271 58 V C -1.612 174.517 176.094 0.059 0.000 1.040 58 V CA -1.122 61.217 62.300 0.066 0.000 1.002 58 V CB 0.786 32.648 31.823 0.066 0.000 1.000 58 V HN 0.461 nan 8.190 nan 0.000 0.477 59 P HA 0.126 nan 4.420 nan 0.000 0.276 59 P C 0.154 177.481 177.300 0.044 0.000 1.230 59 P CA -0.110 63.016 63.100 0.042 0.000 0.776 59 P CB 0.334 32.055 31.700 0.035 0.000 0.888 60 N N 0.698 119.424 118.700 0.043 0.000 2.740 60 N HA -0.193 4.476 4.740 -0.118 0.000 0.248 60 N C -0.337 175.207 175.510 0.057 0.000 1.062 60 N CA 0.625 53.703 53.050 0.046 0.000 0.704 60 N CB -1.481 37.031 38.487 0.041 0.000 0.968 60 N HN 0.429 nan 8.380 nan 0.000 0.547 61 D N 0.409 120.847 120.400 0.063 0.000 2.489 61 D HA 0.084 4.653 4.640 -0.118 0.000 0.237 61 D C -0.543 175.811 176.300 0.089 0.000 1.212 61 D CA 0.236 54.283 54.000 0.079 0.000 1.058 61 D CB -0.266 40.585 40.800 0.085 0.000 1.098 61 D HN 0.278 nan 8.370 nan 0.000 0.509 62 S N 3.319 119.074 115.700 0.092 0.000 2.562 62 S HA 0.207 4.606 4.470 -0.118 0.000 0.281 62 S C -2.127 172.554 174.600 0.135 0.000 1.333 62 S CA -0.983 57.277 58.200 0.099 0.000 1.052 62 S CB 0.939 64.196 63.200 0.094 0.000 0.884 62 S HN 0.393 nan 8.310 nan 0.000 0.506 63 P HA 0.085 nan 4.420 nan 0.000 0.267 63 P C -0.740 176.684 177.300 0.208 0.000 1.205 63 P CA -0.053 63.135 63.100 0.146 0.000 0.765 63 P CB 0.154 31.907 31.700 0.089 0.000 0.828 64 F N 5.156 125.155 119.950 0.081 0.000 2.351 64 F HA 0.179 4.629 4.527 -0.129 0.000 0.362 64 F C 1.191 177.031 175.800 0.066 0.000 1.131 64 F CA 0.122 58.171 58.000 0.082 0.000 1.187 64 F CB -0.577 38.490 39.000 0.112 0.000 1.434 64 F HN 0.519 nan 8.300 nan 0.000 0.553 65 Q N 2.493 122.153 119.800 -0.233 0.000 1.897 65 Q HA -0.362 3.908 4.340 -0.118 0.000 0.299 65 Q C 0.977 176.902 176.000 -0.126 0.000 2.223 65 Q CA 2.207 57.845 55.803 -0.275 0.000 0.824 65 Q CB -1.541 26.884 28.738 -0.522 0.000 1.731 65 Q HN 0.666 nan 8.270 nan 0.000 0.634 66 I N 0.500 120.999 120.570 -0.119 0.000 3.616 66 I HA 0.061 4.160 4.170 -0.118 0.000 0.296 66 I C 0.478 176.605 176.117 0.016 0.000 1.226 66 I CA 0.175 61.450 61.300 -0.042 0.000 1.394 66 I CB 1.082 39.053 38.000 -0.050 0.000 1.171 66 I HN 0.079 nan 8.210 nan 0.000 0.442 67 V N 3.056 122.999 119.914 0.047 0.000 2.788 67 V HA -0.088 3.961 4.120 -0.118 0.000 0.307 67 V C 0.081 176.261 176.094 0.143 0.000 1.069 67 V CA 0.506 62.880 62.300 0.123 0.000 1.173 67 V CB -0.024 31.932 31.823 0.222 0.000 0.925 67 V HN 0.220 nan 8.190 nan 0.000 0.492 68 K N 3.505 123.984 120.400 0.131 0.000 2.203 68 K HA 0.440 4.689 4.320 -0.118 0.000 0.251 68 K C 0.232 176.919 176.600 0.145 0.000 0.944 68 K CA -0.861 55.498 56.287 0.120 0.000 0.829 68 K CB 0.997 33.544 32.500 0.078 0.000 1.125 68 K HN 0.698 nan 8.250 nan 0.000 0.430 69 N N 0.967 119.748 118.700 0.137 0.000 2.727 69 N HA -0.137 4.532 4.740 -0.118 0.000 0.249 69 N C -1.844 173.797 175.510 0.218 0.000 1.048 69 N CA 0.495 53.634 53.050 0.148 0.000 0.714 69 N CB -1.063 37.489 38.487 0.109 0.000 0.959 69 N HN 0.563 nan 8.380 nan 0.000 0.544 70 P HA -0.173 nan 4.420 nan 0.000 0.216 70 P C 1.212 178.691 177.300 0.298 0.000 1.150 70 P CA 1.356 64.691 63.100 0.392 0.000 0.837 70 P CB 0.140 32.060 31.700 0.368 0.000 0.786 71 R N -0.373 120.227 120.500 0.166 0.000 2.119 71 R HA 0.079 4.348 4.340 -0.118 0.000 0.222 71 R C 2.643 178.967 176.300 0.040 0.000 1.088 71 R CA 1.099 57.242 56.100 0.070 0.000 0.984 71 R CB -0.578 29.765 30.300 0.071 0.000 0.884 71 R HN 0.181 nan 8.270 nan 0.000 0.447 72 S N 0.457 116.223 115.700 0.111 0.000 2.371 72 S HA -0.053 4.346 4.470 -0.118 0.000 0.224 72 S C 2.082 176.794 174.600 0.185 0.000 1.029 72 S CA 0.973 59.271 58.200 0.163 0.000 0.978 72 S CB 0.046 63.377 63.200 0.217 0.000 0.833 72 S HN 0.046 nan 8.310 nan 0.000 0.466 73 V N 1.697 121.748 119.914 0.228 0.000 2.453 73 V HA -0.040 4.009 4.120 -0.118 0.000 0.247 73 V C 2.603 178.567 176.094 -0.216 0.000 1.048 73 V CA 1.714 64.113 62.300 0.165 0.000 1.049 73 V CB -1.461 30.590 31.823 0.380 0.000 0.672 73 V HN 0.556 nan 8.190 nan 0.000 0.457 74 G N 0.259 108.794 108.800 -0.442 0.000 2.421 74 G HA2 -0.321 3.568 3.960 -0.118 0.000 0.216 74 G HA3 -0.321 3.568 3.960 -0.118 0.000 0.216 74 G C 1.602 176.286 174.900 -0.361 0.000 1.171 74 G CA 1.257 45.774 45.100 -0.972 0.000 0.775 74 G HN 0.463 nan 8.290 nan 0.000 0.543 75 K N 1.215 121.462 120.400 -0.255 0.000 2.025 75 K HA 0.172 4.421 4.320 -0.118 0.000 0.207 75 K C 2.698 179.136 176.600 -0.270 0.000 1.049 75 K CA 1.558 57.716 56.287 -0.215 0.000 0.933 75 K CB -0.821 31.614 32.500 -0.107 0.000 0.714 75 K HN 0.162 nan 8.250 nan 0.000 0.438 76 A N 1.275 123.869 122.820 -0.378 0.000 1.892 76 A HA -0.234 4.015 4.320 -0.118 0.000 0.218 76 A C 2.042 179.352 177.584 -0.458 0.000 1.188 76 A CA 2.096 53.750 52.037 -0.639 0.000 0.631 76 A CB -0.823 17.084 19.000 -1.822 0.000 0.822 76 A HN 0.481 nan 8.150 nan 0.000 0.447 77 N N -0.763 117.706 118.700 -0.385 0.000 2.244 77 N HA -0.146 4.523 4.740 -0.118 0.000 0.183 77 N C 1.807 177.120 175.510 -0.328 0.000 1.016 77 N CA 1.414 54.373 53.050 -0.152 0.000 0.866 77 N CB -0.188 38.384 38.487 0.142 0.000 0.980 77 N HN 0.821 nan 8.380 nan 0.000 0.430 78 E N 1.179 120.946 120.200 -0.722 0.000 2.150 78 E HA -0.186 4.093 4.350 -0.118 0.000 0.193 78 E C 1.937 178.131 176.600 -0.676 0.000 0.985 78 E CA 0.807 56.348 56.400 -1.431 0.000 0.814 78 E CB 0.039 28.765 29.700 -1.624 0.000 0.752 78 E HN 0.322 nan 8.360 nan 0.000 0.466 79 Q N 0.109 119.683 119.800 -0.378 0.000 2.123 79 Q HA -0.153 4.116 4.340 -0.118 0.000 0.199 79 Q C 2.249 178.177 176.000 -0.120 0.000 0.966 79 Q CA 1.104 56.795 55.803 -0.187 0.000 0.845 79 Q CB -0.025 28.679 28.738 -0.057 0.000 0.907 79 Q HN 0.387 nan 8.270 nan 0.000 0.439 80 L N 0.527 121.704 121.223 -0.077 0.000 2.072 80 L HA 0.030 4.300 4.340 -0.118 0.000 0.205 80 L C 2.201 179.041 176.870 -0.050 0.000 1.079 80 L CA 2.030 56.859 54.840 -0.019 0.000 0.752 80 L CB -0.760 41.322 42.059 0.039 0.000 0.906 80 L HN 0.223 nan 8.230 nan 0.000 0.436 81 A N -0.415 122.348 122.820 -0.095 0.000 1.972 81 A HA -0.091 4.158 4.320 -0.118 0.000 0.219 81 A C 2.408 179.962 177.584 -0.050 0.000 1.169 81 A CA 1.659 53.674 52.037 -0.037 0.000 0.635 81 A CB -1.031 17.935 19.000 -0.057 0.000 0.810 81 A HN 0.573 nan 8.150 nan 0.000 0.446 82 A N -0.795 121.956 122.820 -0.115 0.000 1.968 82 A HA 0.120 4.369 4.320 -0.118 0.000 0.217 82 A C 2.152 179.708 177.584 -0.048 0.000 1.169 82 A CA 1.523 53.512 52.037 -0.081 0.000 0.638 82 A CB -0.572 18.361 19.000 -0.112 0.000 0.812 82 A HN 0.340 nan 8.150 nan 0.000 0.446 83 V N -0.553 119.322 119.914 -0.066 0.000 2.407 83 V HA -0.162 3.888 4.120 -0.118 0.000 0.245 83 V C 2.540 178.591 176.094 -0.072 0.000 1.041 83 V CA 1.717 63.965 62.300 -0.086 0.000 1.040 83 V CB -0.530 31.188 31.823 -0.175 0.000 0.671 83 V HN 0.348 nan 8.190 nan 0.000 0.455 84 V N 0.543 120.432 119.914 -0.041 0.000 2.343 84 V HA -0.247 3.802 4.120 -0.118 0.000 0.247 84 V C 2.726 178.841 176.094 0.036 0.000 1.051 84 V CA 2.064 64.363 62.300 -0.003 0.000 1.036 84 V CB -1.115 30.737 31.823 0.048 0.000 0.654 84 V HN 0.547 nan 8.190 nan 0.000 0.451 85 A N -0.115 122.736 122.820 0.052 0.000 1.902 85 A HA -0.250 3.999 4.320 -0.118 0.000 0.217 85 A C 2.189 179.803 177.584 0.051 0.000 1.181 85 A CA 2.015 54.095 52.037 0.072 0.000 0.623 85 A CB -0.540 18.499 19.000 0.064 0.000 0.818 85 A HN 0.536 nan 8.150 nan 0.000 0.443 86 E N 0.245 120.462 120.200 0.028 0.000 2.058 86 E HA -0.174 4.105 4.350 -0.118 0.000 0.194 86 E C 2.165 178.787 176.600 0.036 0.000 0.997 86 E CA 2.509 58.926 56.400 0.028 0.000 0.801 86 E CB -0.586 29.128 29.700 0.023 0.000 0.746 86 E HN 0.686 nan 8.360 nan 0.000 0.450 87 T N -1.257 113.314 114.554 0.028 0.000 2.857 87 T HA -0.084 4.195 4.350 -0.118 0.000 0.266 87 T C 1.792 176.520 174.700 0.047 0.000 1.048 87 T CA 0.834 62.953 62.100 0.032 0.000 1.139 87 T CB -0.225 68.646 68.868 0.005 0.000 0.874 87 T HN 0.029 nan 8.240 nan 0.000 0.455 88 Q N 1.274 121.110 119.800 0.060 0.000 2.084 88 Q HA -0.036 4.233 4.340 -0.118 0.000 0.202 88 Q C 2.336 178.407 176.000 0.117 0.000 0.978 88 Q CA 1.327 57.196 55.803 0.110 0.000 0.844 88 Q CB -0.365 28.478 28.738 0.176 0.000 0.898 88 Q HN 0.587 nan 8.270 nan 0.000 0.426 89 K N 0.680 121.130 120.400 0.082 0.000 2.063 89 K HA -0.122 4.127 4.320 -0.118 0.000 0.208 89 K C 1.140 177.773 176.600 0.055 0.000 1.048 89 K CA 1.052 57.374 56.287 0.058 0.000 0.928 89 K CB 0.060 32.584 32.500 0.040 0.000 0.713 89 K HN 0.139 nan 8.250 nan 0.000 0.442 90 N N 0.264 118.995 118.700 0.053 0.000 2.567 90 N HA -0.029 4.640 4.740 -0.118 0.000 0.195 90 N C 0.406 175.949 175.510 0.055 0.000 1.242 90 N CA 1.080 54.158 53.050 0.046 0.000 0.884 90 N CB 0.302 38.812 38.487 0.040 0.000 1.007 90 N HN 0.446 nan 8.380 nan 0.000 0.450 91 G N 0.967 109.813 108.800 0.077 0.000 2.246 91 G HA2 -0.273 3.616 3.960 -0.118 0.000 0.273 91 G HA3 -0.273 3.616 3.960 -0.118 0.000 0.273 91 G C 0.177 175.128 174.900 0.085 0.000 1.055 91 G CA 0.834 45.990 45.100 0.092 0.000 0.851 91 G HN 0.526 nan 8.290 nan 0.000 0.500 92 T N -1.902 112.699 114.554 0.079 0.000 2.885 92 T HA 0.729 5.008 4.350 -0.118 0.000 0.285 92 T C 0.356 175.091 174.700 0.058 0.000 1.019 92 T CA -1.074 61.065 62.100 0.066 0.000 1.010 92 T CB 1.956 70.851 68.868 0.044 0.000 1.022 92 T HN 0.520 nan 8.240 nan 0.000 0.466 93 I N 3.746 124.358 120.570 0.071 0.000 2.471 93 I HA 0.224 4.323 4.170 -0.118 0.000 0.286 93 I C 1.018 177.140 176.117 0.007 0.000 1.079 93 I CA -0.410 60.925 61.300 0.059 0.000 1.398 93 I CB 0.943 39.044 38.000 0.168 0.000 1.403 93 I HN 0.841 nan 8.210 nan 0.000 0.530 94 S N 5.900 121.568 115.700 -0.053 0.000 2.585 94 S HA 0.617 5.016 4.470 -0.118 0.000 0.277 94 S C -0.434 174.145 174.600 -0.035 0.000 1.241 94 S CA -0.781 57.385 58.200 -0.058 0.000 1.041 94 S CB 1.928 65.076 63.200 -0.087 0.000 0.987 94 S HN 0.341 nan 8.310 nan 0.000 0.512 95 V N 3.075 122.977 119.914 -0.019 0.000 2.398 95 V HA 0.311 4.360 4.120 -0.118 0.000 0.282 95 V C -0.561 175.534 176.094 0.002 0.000 1.014 95 V CA -0.720 61.586 62.300 0.010 0.000 0.838 95 V CB 1.385 33.225 31.823 0.028 0.000 1.018 95 V HN 0.854 nan 8.190 nan 0.000 0.432 96 V N 6.519 126.440 119.914 0.011 0.000 2.432 96 V HA 0.417 4.466 4.120 -0.118 0.000 0.275 96 V C 0.029 176.149 176.094 0.045 0.000 1.043 96 V CA -0.388 61.932 62.300 0.034 0.000 0.925 96 V CB 1.550 33.410 31.823 0.062 0.000 0.985 96 V HN 0.625 nan 8.190 nan 0.000 0.466 97 L N 5.134 126.389 121.223 0.054 0.000 2.277 97 L HA 0.533 4.802 4.340 -0.118 0.000 0.284 97 L C 1.035 177.958 176.870 0.088 0.000 1.028 97 L CA -0.267 54.609 54.840 0.059 0.000 0.835 97 L CB 1.087 43.175 42.059 0.049 0.000 1.215 97 L HN 0.784 nan 8.230 nan 0.000 0.425 98 G N 2.022 110.875 108.800 0.088 0.000 2.491 98 G HA2 0.347 4.236 3.960 -0.118 0.000 0.242 98 G HA3 0.347 4.236 3.960 -0.118 0.000 0.242 98 G C 0.786 175.754 174.900 0.112 0.000 1.266 98 G CA 0.157 45.324 45.100 0.111 0.000 0.844 98 G HN 0.715 nan 8.290 nan 0.000 0.571 99 G N 1.527 110.411 108.800 0.140 0.000 2.045 99 G HA2 0.119 4.008 3.960 -0.118 0.000 0.747 99 G HA3 0.119 4.008 3.960 -0.118 0.000 0.747 99 G C 0.468 175.436 174.900 0.113 0.000 1.330 99 G CA 0.649 45.822 45.100 0.122 0.000 1.150 99 G HN 1.009 nan 8.290 nan 0.000 0.592 100 D N -1.966 118.499 120.400 0.109 0.000 2.361 100 D HA -0.000 4.569 4.640 -0.118 0.000 0.239 100 D C 0.970 177.376 176.300 0.176 0.000 1.200 100 D CA 0.038 54.110 54.000 0.119 0.000 0.915 100 D CB 0.364 41.203 40.800 0.065 0.000 1.170 100 D HN 0.404 nan 8.370 nan 0.000 0.444 101 N N -0.843 117.987 118.700 0.217 0.000 2.519 101 N HA -0.179 4.490 4.740 -0.118 0.000 0.186 101 N C 1.391 177.057 175.510 0.261 0.000 1.062 101 N CA 0.766 53.956 53.050 0.233 0.000 0.910 101 N CB 0.025 38.687 38.487 0.291 0.000 0.958 101 N HN 0.511 nan 8.380 nan 0.000 0.445 102 S N -0.141 115.713 115.700 0.258 0.000 2.423 102 S HA -0.104 4.295 4.470 -0.118 0.000 0.231 102 S C 1.665 176.376 174.600 0.185 0.000 1.014 102 S CA 0.628 58.965 58.200 0.229 0.000 0.965 102 S CB -0.110 63.236 63.200 0.244 0.000 0.785 102 S HN 0.213 nan 8.310 nan 0.000 0.495 103 M N 1.610 121.306 119.600 0.159 0.000 2.700 103 M HA 0.248 4.657 4.480 -0.118 0.000 0.249 103 M C 2.122 178.509 176.300 0.145 0.000 1.082 103 M CA 0.455 55.813 55.300 0.097 0.000 1.077 103 M CB -1.911 30.737 32.600 0.080 0.000 1.477 103 M HN 0.592 nan 8.290 nan 0.000 0.529 104 A N 0.403 123.340 122.820 0.195 0.000 1.968 104 A HA -0.051 4.198 4.320 -0.118 0.000 0.217 104 A C 2.211 179.935 177.584 0.233 0.000 1.169 104 A CA 0.749 52.924 52.037 0.230 0.000 0.638 104 A CB -0.457 18.750 19.000 0.345 0.000 0.812 104 A HN 0.438 nan 8.150 nan 0.000 0.446 105 I N -0.127 120.582 120.570 0.232 0.000 2.069 105 I HA -0.268 3.831 4.170 -0.118 0.000 0.237 105 I C 2.787 179.081 176.117 0.294 0.000 1.053 105 I CA 1.486 62.930 61.300 0.239 0.000 1.311 105 I CB -0.905 37.231 38.000 0.226 0.000 1.030 105 I HN 0.372 nan 8.210 nan 0.000 0.398 106 G N -0.393 108.587 108.800 0.300 0.000 2.446 106 G HA2 -0.324 3.565 3.960 -0.118 0.000 0.217 106 G HA3 -0.324 3.565 3.960 -0.118 0.000 0.217 106 G C 1.778 176.801 174.900 0.206 0.000 1.168 106 G CA 1.156 46.423 45.100 0.278 0.000 0.771 106 G HN 0.406 nan 8.290 nan 0.000 0.551 107 S N 0.276 116.083 115.700 0.179 0.000 2.359 107 S HA -0.124 4.275 4.470 -0.118 0.000 0.223 107 S C 2.414 177.146 174.600 0.221 0.000 1.039 107 S CA 1.502 59.822 58.200 0.200 0.000 1.042 107 S CB -0.309 63.033 63.200 0.236 0.000 0.915 107 S HN 0.364 nan 8.310 nan 0.000 0.439 108 I N 0.756 121.394 120.570 0.113 0.000 2.353 108 I HA -0.094 4.005 4.170 -0.118 0.000 0.248 108 I C 2.573 178.767 176.117 0.128 0.000 1.119 108 I CA 0.816 62.105 61.300 -0.019 0.000 1.417 108 I CB -0.442 37.482 38.000 -0.127 0.000 1.078 108 I HN 0.292 nan 8.210 nan 0.000 0.421 109 S N 1.060 116.872 115.700 0.187 0.000 2.354 109 S HA -0.158 4.241 4.470 -0.118 0.000 0.219 109 S C 2.180 176.915 174.600 0.224 0.000 1.035 109 S CA 1.623 59.961 58.200 0.229 0.000 1.037 109 S CB -0.966 62.464 63.200 0.382 0.000 0.956 109 S HN 0.608 nan 8.310 nan 0.000 0.428 110 G N 0.384 109.316 108.800 0.219 0.000 2.450 110 G HA2 -0.281 3.608 3.960 -0.118 0.000 0.220 110 G HA3 -0.281 3.608 3.960 -0.118 0.000 0.220 110 G C 1.139 176.178 174.900 0.232 0.000 1.130 110 G CA 1.227 46.434 45.100 0.178 0.000 0.760 110 G HN 0.687 nan 8.290 nan 0.000 0.557 111 H N 0.404 119.561 119.070 0.144 0.000 2.299 111 H HA 0.067 4.551 4.556 -0.120 0.000 0.302 111 H C 2.838 178.271 175.328 0.176 0.000 1.078 111 H CA 0.868 57.024 56.048 0.179 0.000 1.323 111 H CB 0.092 29.991 29.762 0.230 0.000 1.381 111 H HN 0.340 nan 8.280 nan 0.000 0.498 112 A N 1.121 124.036 122.820 0.158 0.000 2.019 112 A HA -0.150 4.100 4.320 -0.118 0.000 0.219 112 A C 2.326 179.960 177.584 0.083 0.000 1.164 112 A CA 1.095 53.167 52.037 0.057 0.000 0.644 112 A CB -0.428 18.593 19.000 0.035 0.000 0.805 112 A HN 0.464 nan 8.150 nan 0.000 0.449 113 R N -0.890 119.678 120.500 0.113 0.000 2.159 113 R HA -0.081 4.188 4.340 -0.118 0.000 0.237 113 R C 1.623 177.950 176.300 0.045 0.000 1.131 113 R CA 1.504 57.654 56.100 0.082 0.000 0.982 113 R CB -0.260 30.098 30.300 0.096 0.000 0.868 113 R HN 0.447 nan 8.270 nan 0.000 0.453 114 V N -0.987 118.964 119.914 0.061 0.000 2.922 114 V HA -0.010 4.039 4.120 -0.118 0.000 0.242 114 V C 0.592 176.529 176.094 -0.262 0.000 1.094 114 V CA 0.779 63.040 62.300 -0.064 0.000 1.106 114 V CB 0.031 31.862 31.823 0.013 0.000 0.799 114 V HN 0.281 nan 8.190 nan 0.000 0.474 115 H N 1.311 120.411 119.070 0.050 0.000 2.541 115 H HA 0.256 4.741 4.556 -0.119 0.000 0.246 115 H C -1.899 173.397 175.328 -0.053 0.000 1.341 115 H CA -1.448 54.596 56.048 -0.007 0.000 1.469 115 H CB 1.354 31.100 29.762 -0.027 0.000 1.472 115 H HN 0.246 nan 8.280 nan 0.000 0.503 116 P HA -0.098 nan 4.420 nan 0.000 0.230 116 P C 0.663 177.972 177.300 0.015 0.000 1.158 116 P CA 0.871 63.982 63.100 0.019 0.000 0.769 116 P CB 0.346 32.053 31.700 0.011 0.000 0.807 117 D N -0.217 120.203 120.400 0.033 0.000 2.427 117 D HA 0.070 4.639 4.640 -0.118 0.000 0.224 117 D C 0.673 176.978 176.300 0.010 0.000 1.157 117 D CA -0.561 53.451 54.000 0.021 0.000 0.828 117 D CB -0.873 39.945 40.800 0.029 0.000 0.974 117 D HN 0.076 nan 8.370 nan 0.000 0.498 118 L N 0.025 121.238 121.223 -0.016 0.000 2.466 118 L HA 0.523 4.792 4.340 -0.118 0.000 0.257 118 L C 0.278 177.139 176.870 -0.015 0.000 1.189 118 L CA -1.546 53.263 54.840 -0.053 0.000 0.813 118 L CB 0.329 42.267 42.059 -0.201 0.000 1.118 118 L HN 0.195 nan 8.230 nan 0.000 0.471 119 C N -0.454 118.859 119.300 0.022 0.000 2.614 119 C HA 0.920 5.310 4.460 -0.118 0.000 0.320 119 C C -0.094 174.965 174.990 0.115 0.000 1.200 119 C CA -0.934 58.120 59.018 0.060 0.000 1.700 119 C CB 0.946 28.731 27.740 0.074 0.000 2.275 119 C HN 0.753 nan 8.230 nan 0.000 0.492 120 V N 2.956 122.944 119.914 0.123 0.000 2.417 120 V HA 0.482 4.531 4.120 -0.118 0.000 0.291 120 V C -0.122 176.080 176.094 0.180 0.000 1.024 120 V CA -0.267 62.142 62.300 0.181 0.000 0.861 120 V CB 1.469 33.387 31.823 0.159 0.000 0.985 120 V HN 0.834 nan 8.190 nan 0.000 0.436 121 I N 4.613 125.308 120.570 0.209 0.000 2.355 121 I HA 0.317 4.417 4.170 -0.118 0.000 0.288 121 I C -0.809 175.421 176.117 0.189 0.000 0.999 121 I CA -0.271 61.131 61.300 0.171 0.000 1.163 121 I CB 1.264 39.348 38.000 0.140 0.000 1.316 121 I HN 0.633 nan 8.210 nan 0.000 0.454 122 W N 8.204 129.472 121.300 -0.053 0.000 2.296 122 W HA 0.466 5.090 4.660 -0.060 0.000 0.316 122 W C -1.513 174.987 176.519 -0.032 0.000 1.022 122 W CA -0.546 56.774 57.345 -0.041 0.000 1.324 122 W CB 1.524 30.905 29.460 -0.131 0.000 1.227 122 W HN 0.083 nan 8.180 nan 0.000 0.409 123 V N 7.225 127.016 119.914 -0.206 0.000 2.348 123 V HA 0.279 4.329 4.120 -0.118 0.000 0.270 123 V C -0.091 175.844 176.094 -0.265 0.000 1.037 123 V CA 0.237 62.306 62.300 -0.386 0.000 0.872 123 V CB 1.054 32.152 31.823 -1.208 0.000 1.002 123 V HN 0.482 nan 8.190 nan 0.000 0.464 124 D N 3.334 123.763 120.400 0.049 0.000 2.694 124 D HA 0.461 5.030 4.640 -0.118 0.000 0.260 124 D C 0.304 176.665 176.300 0.100 0.000 1.250 124 D CA 0.034 54.126 54.000 0.153 0.000 0.763 124 D CB 2.390 43.458 40.800 0.447 0.000 1.311 124 D HN 0.382 nan 8.370 nan 0.000 0.420 125 A N 0.691 123.503 122.820 -0.013 0.000 2.178 125 A HA 0.190 4.439 4.320 -0.118 0.000 0.211 125 A C 0.122 177.432 177.584 -0.457 0.000 1.157 125 A CA 0.876 52.754 52.037 -0.264 0.000 0.780 125 A CB -0.293 18.465 19.000 -0.405 0.000 0.828 125 A HN 0.509 nan 8.150 nan 0.000 0.476 126 H N -2.366 116.765 119.070 0.101 0.000 2.679 126 H HA 0.417 4.900 4.556 -0.122 0.000 0.367 126 H C 1.214 176.546 175.328 0.008 0.000 1.162 126 H CA 0.061 56.128 56.048 0.032 0.000 1.181 126 H CB 1.412 31.209 29.762 0.058 0.000 1.693 126 H HN 0.110 nan 8.280 nan 0.000 0.538 127 T N -2.521 111.956 114.554 -0.128 0.000 3.014 127 T HA -0.056 4.223 4.350 -0.118 0.000 0.263 127 T C 0.200 174.784 174.700 -0.193 0.000 1.078 127 T CA 0.402 62.193 62.100 -0.515 0.000 1.135 127 T CB -0.196 68.222 68.868 -0.749 0.000 0.895 127 T HN 0.701 nan 8.240 nan 0.000 0.480 128 D N 0.582 120.955 120.400 -0.044 0.000 2.686 128 D HA -0.151 4.418 4.640 -0.118 0.000 0.235 128 D C -0.037 176.203 176.300 -0.101 0.000 1.160 128 D CA 0.410 54.394 54.000 -0.027 0.000 0.645 128 D CB -1.507 39.393 40.800 0.165 0.000 1.039 128 D HN 0.589 nan 8.370 nan 0.000 0.423 129 I N -0.410 120.083 120.570 -0.128 0.000 3.569 129 I HA 0.022 4.121 4.170 -0.118 0.000 0.334 129 I C 0.022 176.057 176.117 -0.138 0.000 1.570 129 I CA -0.297 60.926 61.300 -0.129 0.000 1.082 129 I CB 0.123 38.052 38.000 -0.118 0.000 1.323 129 I HN -0.130 nan 8.210 nan 0.000 0.489 130 N N 1.921 120.542 118.700 -0.131 0.000 2.488 130 N HA 0.168 4.837 4.740 -0.118 0.000 0.274 130 N C 0.113 175.493 175.510 -0.218 0.000 1.111 130 N CA 0.259 53.224 53.050 -0.142 0.000 0.974 130 N CB 1.298 39.717 38.487 -0.113 0.000 1.089 130 N HN 0.294 nan 8.380 nan 0.000 0.465 131 T N -0.280 114.101 114.554 -0.288 0.000 2.862 131 T HA 0.351 4.631 4.350 -0.118 0.000 0.276 131 T C -1.829 172.654 174.700 -0.361 0.000 0.974 131 T CA -1.614 60.160 62.100 -0.545 0.000 0.966 131 T CB 1.416 69.915 68.868 -0.615 0.000 1.072 131 T HN 0.151 nan 8.240 nan 0.000 0.538 132 P HA 0.067 nan 4.420 nan 0.000 0.223 132 P C 1.045 178.289 177.300 -0.093 0.000 1.144 132 P CA 0.834 63.856 63.100 -0.130 0.000 0.783 132 P CB -0.048 31.663 31.700 0.017 0.000 0.771 133 L N -2.266 118.896 121.223 -0.103 0.000 2.515 133 L HA 0.069 4.338 4.340 -0.118 0.000 0.223 133 L C 2.115 178.943 176.870 -0.071 0.000 1.079 133 L CA 1.197 55.998 54.840 -0.066 0.000 0.857 133 L CB -0.805 41.239 42.059 -0.025 0.000 1.050 133 L HN 0.060 nan 8.230 nan 0.000 0.476 134 T N -4.266 110.235 114.554 -0.089 0.000 3.044 134 T HA 0.005 4.284 4.350 -0.118 0.000 0.255 134 T C 0.982 175.641 174.700 -0.068 0.000 1.073 134 T CA 0.082 62.138 62.100 -0.073 0.000 1.125 134 T CB -0.638 68.188 68.868 -0.071 0.000 0.908 134 T HN 0.167 nan 8.240 nan 0.000 0.480 135 T N 2.397 116.906 114.554 -0.075 0.000 2.871 135 T HA 0.191 4.470 4.350 -0.118 0.000 0.296 135 T C 1.043 175.717 174.700 -0.043 0.000 0.998 135 T CA -0.180 61.885 62.100 -0.059 0.000 1.162 135 T CB 0.970 69.807 68.868 -0.051 0.000 0.947 135 T HN 0.188 nan 8.240 nan 0.000 0.536 136 S N 1.736 117.415 115.700 -0.035 0.000 2.470 136 S HA 0.081 4.480 4.470 -0.118 0.000 0.225 136 S C 1.262 175.853 174.600 -0.015 0.000 1.006 136 S CA 0.097 58.281 58.200 -0.026 0.000 0.934 136 S CB -0.012 63.175 63.200 -0.022 0.000 0.778 136 S HN 0.942 nan 8.310 nan 0.000 0.517 137 S N -0.289 115.406 115.700 -0.009 0.000 2.638 137 S HA 0.697 5.097 4.470 -0.118 0.000 0.302 137 S C 0.631 175.240 174.600 0.016 0.000 1.096 137 S CA -0.438 57.768 58.200 0.010 0.000 0.953 137 S CB 1.631 64.848 63.200 0.029 0.000 1.107 137 S HN 0.129 nan 8.310 nan 0.000 0.503 138 G N 0.550 109.369 108.800 0.032 0.000 3.189 138 G HA2 0.137 4.027 3.960 -0.118 0.000 0.225 138 G HA3 0.137 4.027 3.960 -0.118 0.000 0.225 138 G C -0.122 174.825 174.900 0.079 0.000 1.159 138 G CA -0.556 44.571 45.100 0.046 0.000 0.763 138 G HN 0.664 nan 8.290 nan 0.000 0.549 139 N N 1.155 119.915 118.700 0.100 0.000 2.452 139 N HA 0.092 4.761 4.740 -0.118 0.000 0.266 139 N C 0.987 176.612 175.510 0.192 0.000 1.175 139 N CA -0.091 53.066 53.050 0.179 0.000 0.945 139 N CB 1.923 40.581 38.487 0.286 0.000 1.063 139 N HN 0.037 nan 8.380 nan 0.000 0.472 140 L N 1.751 123.085 121.223 0.184 0.000 2.622 140 L HA -0.079 4.190 4.340 -0.118 0.000 0.233 140 L C 1.739 178.715 176.870 0.177 0.000 1.156 140 L CA 0.490 55.414 54.840 0.140 0.000 0.866 140 L CB -0.496 41.635 42.059 0.120 0.000 0.980 140 L HN 0.688 nan 8.230 nan 0.000 0.448 141 H N -3.110 116.005 119.070 0.076 0.000 2.547 141 H HA 0.095 4.605 4.556 -0.077 0.000 0.272 141 H C 1.720 177.113 175.328 0.109 0.000 0.989 141 H CA 0.629 56.738 56.048 0.102 0.000 1.214 141 H CB 0.028 29.838 29.762 0.079 0.000 1.389 141 H HN 0.102 nan 8.280 nan 0.000 0.577 142 G N 0.014 108.599 108.800 -0.359 0.000 3.502 142 G HA2 0.084 3.974 3.960 -0.118 0.000 0.267 142 G HA3 0.084 3.974 3.960 -0.118 0.000 0.267 142 G C 0.542 175.379 174.900 -0.105 0.000 1.090 142 G CA -0.309 44.602 45.100 -0.315 0.000 0.795 142 G HN 0.469 nan 8.290 nan 0.000 0.535 143 Q N -0.673 119.124 119.800 -0.006 0.000 2.103 143 Q HA 0.089 4.358 4.340 -0.118 0.000 0.219 143 Q C -1.445 174.652 176.000 0.162 0.000 0.784 143 Q CA -0.833 55.000 55.803 0.049 0.000 1.014 143 Q CB 1.150 29.953 28.738 0.108 0.000 1.183 143 Q HN 0.204 nan 8.270 nan 0.000 0.469 144 P HA -0.194 nan 4.420 nan 0.000 0.214 144 P C 1.289 178.697 177.300 0.181 0.000 1.163 144 P CA 1.327 64.557 63.100 0.218 0.000 0.889 144 P CB 0.131 32.045 31.700 0.357 0.000 0.790 145 V N -0.670 119.246 119.914 0.002 0.000 3.078 145 V HA -0.127 3.922 4.120 -0.118 0.000 0.265 145 V C 2.225 178.296 176.094 -0.038 0.000 1.122 145 V CA 1.690 63.926 62.300 -0.107 0.000 1.141 145 V CB -1.766 29.846 31.823 -0.352 0.000 0.735 145 V HN 0.107 nan 8.190 nan 0.000 0.498 146 A N -0.895 121.914 122.820 -0.019 0.000 2.067 146 A HA 0.060 4.309 4.320 -0.118 0.000 0.217 146 A C 1.736 179.224 177.584 -0.161 0.000 1.156 146 A CA 0.888 52.821 52.037 -0.174 0.000 0.683 146 A CB -0.410 18.337 19.000 -0.421 0.000 0.808 146 A HN 0.493 nan 8.150 nan 0.000 0.455 147 F N -0.854 119.076 119.950 -0.034 0.000 2.765 147 F HA 0.294 4.711 4.527 -0.182 0.000 0.302 147 F C 1.523 177.343 175.800 0.034 0.000 1.111 147 F CA 0.342 58.377 58.000 0.058 0.000 1.359 147 F CB 0.151 39.147 39.000 -0.007 0.000 1.097 147 F HN 0.082 nan 8.300 nan 0.000 0.577 148 L N -1.005 120.314 121.223 0.159 0.000 2.470 148 L HA 0.188 4.457 4.340 -0.118 0.000 0.219 148 L C 0.542 177.437 176.870 0.041 0.000 1.071 148 L CA 0.121 55.016 54.840 0.091 0.000 0.850 148 L CB 0.145 42.254 42.059 0.082 0.000 1.040 148 L HN -0.099 nan 8.230 nan 0.000 0.475 149 L N 0.936 122.174 121.223 0.024 0.000 2.367 149 L HA 0.062 4.331 4.340 -0.118 0.000 0.275 149 L C 1.127 178.000 176.870 0.006 0.000 1.129 149 L CA 0.132 54.974 54.840 0.004 0.000 0.839 149 L CB 1.044 43.097 42.059 -0.010 0.000 1.133 149 L HN 0.108 nan 8.230 nan 0.000 0.453 150 K N 1.675 122.073 120.400 -0.004 0.000 2.432 150 K HA -0.076 4.173 4.320 -0.118 0.000 0.196 150 K C 0.888 177.477 176.600 -0.018 0.000 1.038 150 K CA 0.727 57.006 56.287 -0.013 0.000 0.986 150 K CB 0.243 32.735 32.500 -0.013 0.000 0.782 150 K HN 0.515 nan 8.250 nan 0.000 0.485 151 E N 0.065 120.257 120.200 -0.014 0.000 2.478 151 E HA 0.001 4.280 4.350 -0.118 0.000 0.194 151 E C 0.680 177.275 176.600 -0.008 0.000 1.045 151 E CA 0.303 56.693 56.400 -0.016 0.000 0.868 151 E CB 0.326 30.014 29.700 -0.021 0.000 0.885 151 E HN 0.011 nan 8.360 nan 0.000 0.505 152 L N 0.085 121.313 121.223 0.009 0.000 2.731 152 L HA 0.186 4.455 4.340 -0.118 0.000 0.240 152 L C 0.451 177.334 176.870 0.021 0.000 1.120 152 L CA 0.158 55.032 54.840 0.056 0.000 0.913 152 L CB 0.174 42.297 42.059 0.107 0.000 1.213 152 L HN -0.155 nan 8.230 nan 0.000 0.515 153 K N 0.342 120.707 120.400 -0.057 0.000 2.436 153 K HA 0.318 4.567 4.320 -0.118 0.000 0.282 153 K C 1.127 177.604 176.600 -0.205 0.000 1.044 153 K CA 1.050 57.231 56.287 -0.177 0.000 1.028 153 K CB -0.114 32.312 32.500 -0.123 0.000 0.919 153 K HN 0.263 nan 8.250 nan 0.000 0.474 154 G N 3.846 112.434 108.800 -0.354 0.000 2.157 154 G HA2 -0.203 3.686 3.960 -0.118 0.000 0.239 154 G HA3 -0.203 3.686 3.960 -0.118 0.000 0.239 154 G C 0.515 175.300 174.900 -0.193 0.000 0.982 154 G CA 0.102 45.046 45.100 -0.259 0.000 0.650 154 G HN 0.628 nan 8.290 nan 0.000 0.527 155 K N -0.422 119.873 120.400 -0.174 0.000 2.404 155 K HA 0.365 4.614 4.320 -0.118 0.000 0.194 155 K C 0.400 177.079 176.600 0.131 0.000 1.023 155 K CA 0.664 56.962 56.287 0.018 0.000 1.094 155 K CB 0.111 32.681 32.500 0.116 0.000 0.841 155 K HN 0.854 nan 8.250 nan 0.000 0.523 156 F N -0.160 119.737 119.950 -0.090 0.000 2.665 156 F HA 0.499 5.017 4.527 -0.016 0.000 0.308 156 F C -2.853 172.919 175.800 -0.046 0.000 1.112 156 F CA -2.900 55.052 58.000 -0.080 0.000 0.972 156 F CB 0.148 39.066 39.000 -0.137 0.000 1.295 156 F HN -0.242 nan 8.300 nan 0.000 0.440 157 P HA 0.033 nan 4.420 nan 0.000 0.272 157 P C -0.945 176.388 177.300 0.055 0.000 1.243 157 P CA -0.036 63.125 63.100 0.101 0.000 0.803 157 P CB 0.700 32.577 31.700 0.294 0.000 0.974 158 D N -0.002 120.412 120.400 0.024 0.000 2.313 158 D HA 0.217 4.786 4.640 -0.118 0.000 0.239 158 D C -0.070 176.154 176.300 -0.128 0.000 1.142 158 D CA -0.236 53.740 54.000 -0.041 0.000 0.847 158 D CB 1.167 41.929 40.800 -0.063 0.000 1.082 158 D HN 0.003 nan 8.370 nan 0.000 0.480 159 V N 4.287 124.190 119.914 -0.019 0.000 2.583 159 V HA 0.152 4.201 4.120 -0.118 0.000 0.287 159 V C -1.980 174.086 176.094 -0.047 0.000 1.051 159 V CA -1.528 60.650 62.300 -0.204 0.000 1.010 159 V CB 0.960 32.890 31.823 0.178 0.000 0.988 159 V HN 0.340 nan 8.190 nan 0.000 0.478 160 P HA 0.253 nan 4.420 nan 0.000 0.262 160 P C 0.866 178.263 177.300 0.161 0.000 1.199 160 P CA 1.299 64.377 63.100 -0.037 0.000 0.763 160 P CB 0.468 32.118 31.700 -0.083 0.000 0.790 161 G N 2.062 110.933 108.800 0.118 0.000 2.218 161 G HA2 -0.258 3.631 3.960 -0.118 0.000 0.216 161 G HA3 -0.258 3.631 3.960 -0.118 0.000 0.216 161 G C 0.329 175.156 174.900 -0.122 0.000 0.994 161 G CA -0.451 44.648 45.100 -0.002 0.000 0.637 161 G HN 0.427 nan 8.290 nan 0.000 0.505 162 F N 2.023 122.006 119.950 0.055 0.000 2.698 162 F HA 0.296 4.771 4.527 -0.088 0.000 0.304 162 F C 2.147 177.798 175.800 -0.248 0.000 1.108 162 F CA 0.563 58.473 58.000 -0.150 0.000 1.263 162 F CB 0.625 39.600 39.000 -0.042 0.000 1.013 162 F HN 0.219 nan 8.300 nan 0.000 0.532 163 S N 0.694 116.435 115.700 0.069 0.000 2.400 163 S HA -0.214 4.185 4.470 -0.118 0.000 0.232 163 S C 1.900 176.513 174.600 0.022 0.000 1.025 163 S CA 1.138 59.364 58.200 0.044 0.000 0.993 163 S CB -0.968 62.280 63.200 0.080 0.000 0.808 163 S HN 0.692 nan 8.310 nan 0.000 0.478 164 W N 2.064 123.399 121.300 0.059 0.000 2.465 164 W HA 0.259 4.853 4.660 -0.109 0.000 0.268 164 W C -0.094 176.471 176.519 0.076 0.000 1.242 164 W CA -0.296 57.075 57.345 0.043 0.000 1.248 164 W CB -1.118 28.346 29.460 0.006 0.000 1.118 164 W HN -0.005 nan 8.180 nan 0.000 0.587 165 V N 3.387 122.789 119.914 -0.853 0.000 2.585 165 V HA 0.086 4.135 4.120 -0.118 0.000 0.296 165 V C 0.283 176.256 176.094 -0.201 0.000 1.035 165 V CA 0.943 62.808 62.300 -0.725 0.000 1.084 165 V CB 0.781 32.229 31.823 -0.626 0.000 0.953 165 V HN 0.015 nan 8.190 nan 0.000 0.483 166 T N 6.819 121.324 114.554 -0.083 0.000 2.890 166 T HA 0.353 4.632 4.350 -0.118 0.000 0.295 166 T C -2.568 172.134 174.700 0.004 0.000 0.993 166 T CA -1.102 60.989 62.100 -0.014 0.000 0.979 166 T CB 1.564 70.451 68.868 0.032 0.000 0.967 166 T HN 0.437 nan 8.240 nan 0.000 0.441 167 P HA 0.009 nan 4.420 nan 0.000 0.255 167 P C 0.763 178.073 177.300 0.016 0.000 1.161 167 P CA -0.029 63.077 63.100 0.010 0.000 0.768 167 P CB -0.008 31.689 31.700 -0.007 0.000 0.746 168 C N 3.536 122.851 119.300 0.026 0.000 3.230 168 C HA 0.432 4.821 4.460 -0.118 0.000 0.300 168 C C 0.710 175.706 174.990 0.011 0.000 1.292 168 C CA -0.452 58.580 59.018 0.024 0.000 1.707 168 C CB -0.819 26.946 27.740 0.040 0.000 2.181 168 C HN 0.519 nan 8.230 nan 0.000 0.655 169 I N 0.775 121.349 120.570 0.007 0.000 2.969 169 I HA 0.738 4.837 4.170 -0.118 0.000 0.307 169 I C -0.575 175.539 176.117 -0.005 0.000 1.149 169 I CA -0.603 60.697 61.300 -0.001 0.000 1.008 169 I CB 1.575 39.573 38.000 -0.004 0.000 1.232 169 I HN 0.222 nan 8.210 nan 0.000 0.435 170 S N 2.557 118.253 115.700 -0.007 0.000 2.704 170 S HA 0.760 5.159 4.470 -0.118 0.000 0.305 170 S C 1.159 175.757 174.600 -0.003 0.000 1.107 170 S CA -0.173 58.022 58.200 -0.008 0.000 0.993 170 S CB 1.633 64.827 63.200 -0.010 0.000 1.110 170 S HN 1.207 nan 8.310 nan 0.000 0.534 171 A N 1.017 123.837 122.820 -0.001 0.000 1.971 171 A HA -0.178 4.071 4.320 -0.118 0.000 0.222 171 A C 1.863 179.481 177.584 0.057 0.000 1.182 171 A CA 2.052 54.097 52.037 0.014 0.000 0.649 171 A CB -0.940 18.065 19.000 0.008 0.000 0.818 171 A HN 0.720 nan 8.150 nan 0.000 0.458 172 K N 0.025 120.454 120.400 0.049 0.000 2.486 172 K HA 0.008 4.257 4.320 -0.118 0.000 0.194 172 K C 0.276 176.900 176.600 0.041 0.000 1.033 172 K CA 0.855 57.182 56.287 0.067 0.000 1.004 172 K CB 0.091 32.578 32.500 -0.021 0.000 0.798 172 K HN 0.491 nan 8.250 nan 0.000 0.495 173 D N -0.369 120.055 120.400 0.040 0.000 2.402 173 D HA 0.110 4.679 4.640 -0.118 0.000 0.216 173 D C -0.301 176.042 176.300 0.072 0.000 1.128 173 D CA 0.092 54.114 54.000 0.037 0.000 0.833 173 D CB 0.613 41.417 40.800 0.008 0.000 0.971 173 D HN 0.165 nan 8.370 nan 0.000 0.503 174 I N 0.770 121.390 120.570 0.084 0.000 2.534 174 I HA 0.252 4.352 4.170 -0.118 0.000 0.288 174 I C -1.597 174.531 176.117 0.018 0.000 1.077 174 I CA -0.704 60.601 61.300 0.009 0.000 1.051 174 I CB 1.987 39.899 38.000 -0.146 0.000 1.234 174 I HN -0.409 nan 8.210 nan 0.000 0.425 175 V N 7.773 127.716 119.914 0.049 0.000 2.495 175 V HA 0.408 4.457 4.120 -0.118 0.000 0.298 175 V C -1.018 175.142 176.094 0.110 0.000 1.031 175 V CA -0.478 61.882 62.300 0.100 0.000 0.871 175 V CB 1.593 33.536 31.823 0.200 0.000 0.988 175 V HN 0.522 nan 8.190 nan 0.000 0.432 176 Y N 4.747 125.156 120.300 0.183 0.000 2.330 176 Y HA 0.657 5.117 4.550 -0.150 0.000 0.336 176 Y C 0.225 176.271 175.900 0.242 0.000 1.036 176 Y CA -0.575 57.646 58.100 0.201 0.000 1.125 176 Y CB 1.481 40.011 38.460 0.115 0.000 1.194 176 Y HN 0.432 nan 8.280 nan 0.000 0.469 177 I N 2.198 122.980 120.570 0.352 0.000 2.447 177 I HA 0.501 4.600 4.170 -0.118 0.000 0.287 177 I C 0.528 176.725 176.117 0.134 0.000 1.023 177 I CA -0.487 60.947 61.300 0.223 0.000 1.083 177 I CB 1.882 39.926 38.000 0.073 0.000 1.245 177 I HN 0.841 nan 8.210 nan 0.000 0.434 178 G N 5.163 114.037 108.800 0.124 0.000 2.192 178 G HA2 -0.165 3.724 3.960 -0.118 0.000 0.193 178 G HA3 -0.165 3.724 3.960 -0.118 0.000 0.193 178 G C 0.125 175.042 174.900 0.029 0.000 0.999 178 G CA -0.767 44.371 45.100 0.063 0.000 0.659 178 G HN 0.463 nan 8.290 nan 0.000 0.503 179 L N 0.687 121.924 121.223 0.025 0.000 2.578 179 L HA 0.294 4.563 4.340 -0.118 0.000 0.279 179 L C 1.698 178.525 176.870 -0.073 0.000 1.227 179 L CA 1.417 56.213 54.840 -0.073 0.000 0.900 179 L CB 0.314 42.277 42.059 -0.160 0.000 1.144 179 L HN 0.591 nan 8.230 nan 0.000 0.496 180 R N 0.755 121.186 120.500 -0.114 0.000 2.371 180 R HA 0.101 4.371 4.340 -0.118 0.000 0.261 180 R C -0.668 175.576 176.300 -0.092 0.000 0.768 180 R CA -0.277 55.772 56.100 -0.084 0.000 0.992 180 R CB 0.276 30.542 30.300 -0.057 0.000 1.687 180 R HN 0.571 nan 8.270 nan 0.000 0.463 181 D N 1.438 121.763 120.400 -0.125 0.000 2.586 181 D HA 0.243 4.812 4.640 -0.118 0.000 0.254 181 D C -1.334 174.980 176.300 0.023 0.000 1.248 181 D CA -0.259 53.717 54.000 -0.040 0.000 0.843 181 D CB 1.535 42.329 40.800 -0.011 0.000 1.332 181 D HN 0.059 nan 8.370 nan 0.000 0.523 182 V N 1.930 121.826 119.914 -0.030 0.000 2.483 182 V HA 0.443 4.492 4.120 -0.118 0.000 0.295 182 V C 0.411 176.491 176.094 -0.023 0.000 1.035 182 V CA -0.891 61.386 62.300 -0.039 0.000 0.896 182 V CB 1.837 33.602 31.823 -0.095 0.000 0.986 182 V HN 0.322 nan 8.190 nan 0.000 0.447 183 D N 4.660 125.048 120.400 -0.019 0.000 2.344 183 D HA 0.249 4.818 4.640 -0.118 0.000 0.244 183 D C -1.530 174.767 176.300 -0.005 0.000 1.134 183 D CA -1.546 52.443 54.000 -0.018 0.000 0.930 183 D CB 1.622 42.406 40.800 -0.027 0.000 1.175 183 D HN 0.230 nan 8.370 nan 0.000 0.437 184 P HA -0.131 nan 4.420 nan 0.000 0.214 184 P C 1.391 178.725 177.300 0.056 0.000 1.163 184 P CA 1.587 64.693 63.100 0.010 0.000 0.889 184 P CB 0.136 31.822 31.700 -0.024 0.000 0.790 185 G N -0.334 108.478 108.800 0.019 0.000 2.442 185 G HA2 -0.268 3.621 3.960 -0.118 0.000 0.219 185 G HA3 -0.268 3.621 3.960 -0.118 0.000 0.219 185 G C 1.459 176.405 174.900 0.076 0.000 1.141 185 G CA 0.763 45.888 45.100 0.042 0.000 0.763 185 G HN 0.307 nan 8.290 nan 0.000 0.554 186 E N -0.604 119.606 120.200 0.016 0.000 2.047 186 E HA -0.135 4.144 4.350 -0.118 0.000 0.191 186 E C 2.191 178.764 176.600 -0.044 0.000 0.987 186 E CA 0.622 56.999 56.400 -0.039 0.000 0.799 186 E CB -0.326 29.323 29.700 -0.086 0.000 0.752 186 E HN 0.509 nan 8.360 nan 0.000 0.449 187 H N -0.237 118.781 119.070 -0.086 0.000 2.489 187 H HA -0.174 4.309 4.556 -0.122 0.000 0.293 187 H C 1.775 177.086 175.328 -0.029 0.000 1.066 187 H CA 1.246 57.229 56.048 -0.108 0.000 1.305 187 H CB 0.072 29.776 29.762 -0.097 0.000 1.386 187 H HN 0.239 nan 8.280 nan 0.000 0.551 188 Y N 0.924 121.208 120.300 -0.027 0.000 2.206 188 Y HA -0.075 4.396 4.550 -0.132 0.000 0.292 188 Y C 2.532 178.378 175.900 -0.089 0.000 1.123 188 Y CA 1.285 59.363 58.100 -0.037 0.000 1.142 188 Y CB -0.508 37.947 38.460 -0.008 0.000 1.006 188 Y HN 0.075 nan 8.280 nan 0.000 0.518 189 I N 0.846 121.340 120.570 -0.126 0.000 2.286 189 I HA -0.295 3.804 4.170 -0.118 0.000 0.248 189 I C 2.366 178.346 176.117 -0.227 0.000 1.115 189 I CA 1.972 63.152 61.300 -0.200 0.000 1.392 189 I CB -0.545 37.407 38.000 -0.080 0.000 1.065 189 I HN 0.389 nan 8.210 nan 0.000 0.418 190 I N -1.861 118.573 120.570 -0.226 0.000 2.761 190 I HA -0.091 4.008 4.170 -0.118 0.000 0.261 190 I C 2.200 178.202 176.117 -0.191 0.000 1.198 190 I CA 1.063 62.253 61.300 -0.185 0.000 1.482 190 I CB -0.292 37.573 38.000 -0.225 0.000 1.100 190 I HN 0.003 nan 8.210 nan 0.000 0.445 191 K N 1.344 121.564 120.400 -0.301 0.000 2.098 191 K HA 0.061 4.310 4.320 -0.118 0.000 0.203 191 K C 2.113 178.578 176.600 -0.226 0.000 1.051 191 K CA 1.518 57.661 56.287 -0.240 0.000 0.957 191 K CB -0.680 31.667 32.500 -0.254 0.000 0.738 191 K HN 0.325 nan 8.250 nan 0.000 0.447 192 T N 2.190 116.528 114.554 -0.360 0.000 2.643 192 T HA -0.093 4.186 4.350 -0.118 0.000 0.264 192 T C 1.738 176.321 174.700 -0.194 0.000 1.045 192 T CA 1.112 63.006 62.100 -0.343 0.000 1.155 192 T CB -0.158 68.370 68.868 -0.568 0.000 0.863 192 T HN -0.040 nan 8.240 nan 0.000 0.420 193 L N 0.606 121.727 121.223 -0.170 0.000 2.465 193 L HA 0.285 4.554 4.340 -0.118 0.000 0.224 193 L C 1.794 178.629 176.870 -0.059 0.000 1.145 193 L CA 0.779 55.562 54.840 -0.095 0.000 0.834 193 L CB -1.121 40.893 42.059 -0.075 0.000 0.944 193 L HN 0.523 nan 8.230 nan 0.000 0.451 194 G N 0.290 109.049 108.800 -0.069 0.000 2.272 194 G HA2 -0.288 3.601 3.960 -0.118 0.000 0.280 194 G HA3 -0.288 3.601 3.960 -0.118 0.000 0.280 194 G C 0.307 175.203 174.900 -0.006 0.000 1.067 194 G CA -0.051 45.025 45.100 -0.040 0.000 0.902 194 G HN 0.294 nan 8.290 nan 0.000 0.500 195 I N -0.171 120.413 120.570 0.022 0.000 2.556 195 I HA 0.175 4.274 4.170 -0.118 0.000 0.284 195 I C 0.934 177.074 176.117 0.039 0.000 1.114 195 I CA -0.431 60.912 61.300 0.073 0.000 1.418 195 I CB 0.879 38.963 38.000 0.140 0.000 1.394 195 I HN 0.072 nan 8.210 nan 0.000 0.552 196 K N 7.358 127.706 120.400 -0.086 0.000 2.379 196 K HA 0.202 4.451 4.320 -0.118 0.000 0.284 196 K C -1.144 175.339 176.600 -0.194 0.000 1.044 196 K CA 0.191 56.238 56.287 -0.400 0.000 0.974 196 K CB 0.259 32.232 32.500 -0.880 0.000 0.962 196 K HN 0.418 nan 8.250 nan 0.000 0.474 197 Y N 1.407 121.475 120.300 -0.386 0.000 2.571 197 Y HA 0.628 5.112 4.550 -0.110 0.000 0.341 197 Y C -1.602 173.996 175.900 -0.504 0.000 1.076 197 Y CA -1.723 56.245 58.100 -0.221 0.000 1.029 197 Y CB 0.983 39.398 38.460 -0.074 0.000 1.308 197 Y HN 0.305 nan 8.280 nan 0.000 0.461 198 F N 2.349 122.441 119.950 0.236 0.000 2.610 198 F HA 0.544 4.999 4.527 -0.120 0.000 0.355 198 F C 0.355 176.260 175.800 0.174 0.000 1.140 198 F CA -0.678 57.404 58.000 0.136 0.000 1.037 198 F CB 1.690 40.705 39.000 0.025 0.000 1.287 198 F HN 0.748 nan 8.300 nan 0.000 0.457 199 S N 2.456 118.356 115.700 0.332 0.000 2.661 199 S HA 0.255 4.654 4.470 -0.118 0.000 0.265 199 S C 1.421 176.105 174.600 0.139 0.000 1.225 199 S CA -0.764 57.537 58.200 0.168 0.000 0.986 199 S CB 0.757 64.014 63.200 0.095 0.000 1.008 199 S HN 0.496 nan 8.310 nan 0.000 0.565 200 M N 1.277 120.923 119.600 0.077 0.000 2.202 200 M HA -0.070 4.340 4.480 -0.118 0.000 0.262 200 M C 2.546 178.885 176.300 0.065 0.000 1.063 200 M CA 2.158 57.496 55.300 0.062 0.000 1.097 200 M CB -2.435 30.187 32.600 0.037 0.000 1.382 200 M HN 1.035 nan 8.290 nan 0.000 0.413 201 T N -1.252 113.343 114.554 0.068 0.000 2.788 201 T HA -0.148 4.131 4.350 -0.118 0.000 0.268 201 T C 1.647 176.394 174.700 0.077 0.000 1.044 201 T CA 1.687 63.823 62.100 0.061 0.000 1.139 201 T CB 0.019 68.919 68.868 0.053 0.000 0.867 201 T HN 0.266 nan 8.240 nan 0.000 0.454 202 E N 0.612 120.883 120.200 0.118 0.000 2.106 202 E HA 0.036 4.315 4.350 -0.118 0.000 0.192 202 E C 2.390 179.070 176.600 0.133 0.000 0.984 202 E CA 0.896 57.387 56.400 0.150 0.000 0.806 202 E CB -0.527 29.319 29.700 0.243 0.000 0.750 202 E HN 0.418 nan 8.360 nan 0.000 0.458 203 V N 1.632 121.613 119.914 0.111 0.000 2.295 203 V HA -0.262 3.787 4.120 -0.118 0.000 0.246 203 V C 1.524 177.627 176.094 0.016 0.000 1.049 203 V CA 2.011 64.334 62.300 0.038 0.000 1.024 203 V CB -0.525 31.311 31.823 0.022 0.000 0.648 203 V HN 0.231 nan 8.190 nan 0.000 0.447 204 D N -0.017 120.400 120.400 0.028 0.000 2.123 204 D HA -0.214 4.355 4.640 -0.118 0.000 0.196 204 D C 2.135 178.443 176.300 0.013 0.000 0.992 204 D CA 1.671 55.681 54.000 0.017 0.000 0.833 204 D CB -0.209 40.605 40.800 0.023 0.000 0.954 204 D HN 0.471 nan 8.370 nan 0.000 0.455 205 K N 0.253 120.668 120.400 0.025 0.000 2.025 205 K HA -0.044 4.205 4.320 -0.118 0.000 0.207 205 K C 2.061 178.669 176.600 0.012 0.000 1.049 205 K CA 0.795 57.095 56.287 0.022 0.000 0.933 205 K CB 0.055 32.575 32.500 0.033 0.000 0.714 205 K HN 0.120 nan 8.250 nan 0.000 0.438 206 L N -0.588 120.643 121.223 0.014 0.000 2.408 206 L HA 0.272 4.541 4.340 -0.118 0.000 0.215 206 L C 0.737 177.581 176.870 -0.044 0.000 1.081 206 L CA 0.161 54.997 54.840 -0.006 0.000 0.840 206 L CB 0.266 42.332 42.059 0.011 0.000 1.002 206 L HN 0.465 nan 8.230 nan 0.000 0.468 207 G N 0.386 109.151 108.800 -0.059 0.000 2.675 207 G HA2 -0.208 3.681 3.960 -0.118 0.000 0.686 207 G HA3 -0.208 3.681 3.960 -0.118 0.000 0.686 207 G C -0.014 174.793 174.900 -0.155 0.000 1.215 207 G CA -0.281 44.758 45.100 -0.102 0.000 0.777 207 G HN -0.050 nan 8.290 nan 0.000 0.638 208 I N 1.977 122.423 120.570 -0.208 0.000 2.361 208 I HA 0.055 4.154 4.170 -0.118 0.000 0.251 208 I C 2.604 178.558 176.117 -0.273 0.000 1.133 208 I CA 3.127 64.278 61.300 -0.247 0.000 1.413 208 I CB -0.664 37.166 38.000 -0.283 0.000 1.073 208 I HN 0.964 nan 8.210 nan 0.000 0.424 209 G N -0.095 108.497 108.800 -0.347 0.000 2.433 209 G HA2 -0.344 3.545 3.960 -0.118 0.000 0.216 209 G HA3 -0.344 3.545 3.960 -0.118 0.000 0.216 209 G C 1.748 176.595 174.900 -0.088 0.000 1.186 209 G CA 1.053 46.042 45.100 -0.184 0.000 0.779 209 G HN 0.312 nan 8.290 nan 0.000 0.543 210 K N 0.405 120.738 120.400 -0.113 0.000 2.057 210 K HA -0.013 4.236 4.320 -0.118 0.000 0.207 210 K C 2.537 179.026 176.600 -0.185 0.000 1.049 210 K CA 1.224 57.455 56.287 -0.094 0.000 0.931 210 K CB -0.774 31.689 32.500 -0.062 0.000 0.714 210 K HN 0.177 nan 8.250 nan 0.000 0.440 211 V N 0.779 120.512 119.914 -0.302 0.000 2.287 211 V HA -0.302 3.748 4.120 -0.118 0.000 0.248 211 V C 2.378 178.086 176.094 -0.645 0.000 1.053 211 V CA 1.957 63.861 62.300 -0.660 0.000 1.027 211 V CB -0.480 30.957 31.823 -0.644 0.000 0.646 211 V HN 0.343 nan 8.190 nan 0.000 0.447 212 M N -0.552 118.798 119.600 -0.416 0.000 2.175 212 M HA -0.131 4.278 4.480 -0.118 0.000 0.264 212 M C 2.173 178.185 176.300 -0.481 0.000 1.063 212 M CA 1.532 56.521 55.300 -0.519 0.000 1.119 212 M CB -1.304 31.107 32.600 -0.315 0.000 1.377 212 M HN 0.524 nan 8.290 nan 0.000 0.415 213 E N 0.570 120.656 120.200 -0.192 0.000 2.153 213 E HA -0.202 4.077 4.350 -0.118 0.000 0.194 213 E C 1.638 178.239 176.600 0.002 0.000 0.988 213 E CA 1.325 57.709 56.400 -0.028 0.000 0.811 213 E CB 0.186 29.895 29.700 0.014 0.000 0.746 213 E HN 0.592 nan 8.360 nan 0.000 0.466 214 E N -0.702 119.460 120.200 -0.064 0.000 2.190 214 E HA -0.084 4.196 4.350 -0.118 0.000 0.191 214 E C 2.183 178.861 176.600 0.129 0.000 0.978 214 E CA 1.230 57.667 56.400 0.061 0.000 0.839 214 E CB 0.124 29.902 29.700 0.130 0.000 0.787 214 E HN 0.375 nan 8.360 nan 0.000 0.473 215 T N -0.653 113.879 114.554 -0.036 0.000 2.867 215 T HA -0.114 4.165 4.350 -0.118 0.000 0.268 215 T C 1.646 176.500 174.700 0.257 0.000 1.057 215 T CA 0.708 62.870 62.100 0.103 0.000 1.136 215 T CB -0.268 68.543 68.868 -0.096 0.000 0.874 215 T HN -0.062 nan 8.240 nan 0.000 0.466 216 F N 3.005 123.018 119.950 0.105 0.000 2.098 216 F HA 0.064 4.520 4.527 -0.119 0.000 0.294 216 F C 3.150 179.006 175.800 0.093 0.000 1.107 216 F CA 0.637 58.685 58.000 0.081 0.000 1.234 216 F CB -1.339 37.683 39.000 0.037 0.000 1.002 216 F HN 0.360 nan 8.300 nan 0.000 0.472 217 S N -0.600 115.282 115.700 0.304 0.000 2.400 217 S HA -0.309 4.090 4.470 -0.118 0.000 0.232 217 S C 1.986 176.705 174.600 0.199 0.000 1.025 217 S CA 1.289 59.608 58.200 0.198 0.000 0.993 217 S CB -1.562 61.734 63.200 0.161 0.000 0.808 217 S HN 0.468 nan 8.310 nan 0.000 0.478 218 Y N 2.135 122.507 120.300 0.121 0.000 2.200 218 Y HA 0.098 4.576 4.550 -0.121 0.000 0.290 218 Y C 1.912 177.863 175.900 0.087 0.000 1.137 218 Y CA 1.314 59.471 58.100 0.094 0.000 1.163 218 Y CB -0.231 38.294 38.460 0.109 0.000 0.988 218 Y HN 0.213 nan 8.280 nan 0.000 0.518 219 L N -1.005 120.312 121.223 0.157 0.000 2.221 219 L HA -0.010 4.259 4.340 -0.118 0.000 0.202 219 L C 1.680 178.561 176.870 0.018 0.000 1.074 219 L CA 0.566 55.435 54.840 0.049 0.000 0.795 219 L CB -0.176 42.001 42.059 0.196 0.000 0.960 219 L HN 0.147 nan 8.230 nan 0.000 0.458 220 L N -0.885 120.376 121.223 0.063 0.000 2.640 220 L HA 0.243 4.512 4.340 -0.118 0.000 0.230 220 L C 2.360 179.232 176.870 0.003 0.000 1.123 220 L CA 0.194 55.038 54.840 0.007 0.000 0.900 220 L CB -0.631 41.406 42.059 -0.036 0.000 1.146 220 L HN 0.174 nan 8.230 nan 0.000 0.484 221 G N 1.339 110.152 108.800 0.022 0.000 2.599 221 G HA2 -0.278 3.611 3.960 -0.118 0.000 0.219 221 G HA3 -0.278 3.611 3.960 -0.118 0.000 0.219 221 G C 1.734 176.630 174.900 -0.006 0.000 1.193 221 G CA 0.919 46.029 45.100 0.017 0.000 0.778 221 G HN 0.301 nan 8.290 nan 0.000 0.589 222 R N -0.404 120.081 120.500 -0.025 0.000 2.029 222 R HA 0.185 4.454 4.340 -0.118 0.000 0.210 222 R C 0.456 176.741 176.300 -0.024 0.000 1.272 222 R CA 0.398 56.483 56.100 -0.026 0.000 0.998 222 R CB -0.201 30.076 30.300 -0.037 0.000 0.823 222 R HN 0.066 nan 8.270 nan 0.000 0.481 223 K N 1.951 122.334 120.400 -0.029 0.000 2.098 223 K HA 0.195 4.444 4.320 -0.118 0.000 0.261 223 K C -0.505 176.079 176.600 -0.027 0.000 0.987 223 K CA -0.476 55.797 56.287 -0.024 0.000 0.916 223 K CB 1.208 33.696 32.500 -0.020 0.000 1.039 223 K HN -0.138 nan 8.250 nan 0.000 0.455 224 K N 3.126 123.510 120.400 -0.027 0.000 2.266 224 K HA 0.127 4.376 4.320 -0.118 0.000 0.274 224 K C -0.099 176.485 176.600 -0.026 0.000 1.090 224 K CA -0.311 55.953 56.287 -0.038 0.000 0.925 224 K CB 0.483 32.956 32.500 -0.044 0.000 1.225 224 K HN 0.460 nan 8.250 nan 0.000 0.458 225 R N 2.370 122.855 120.500 -0.026 0.000 2.873 225 R HA 0.612 4.881 4.340 -0.118 0.000 0.264 225 R C -2.636 173.647 176.300 -0.029 0.000 1.026 225 R CA -2.389 53.703 56.100 -0.014 0.000 1.002 225 R CB 0.005 30.304 30.300 -0.003 0.000 1.174 225 R HN 0.160 nan 8.270 nan 0.000 0.488 226 P HA 0.099 nan 4.420 nan 0.000 0.269 226 P C -0.521 176.777 177.300 -0.004 0.000 1.217 226 P CA 0.179 63.237 63.100 -0.070 0.000 0.783 226 P CB 0.428 32.004 31.700 -0.207 0.000 0.898 227 I N 1.434 122.030 120.570 0.044 0.000 2.433 227 I HA 0.276 4.375 4.170 -0.118 0.000 0.292 227 I C 0.012 176.246 176.117 0.195 0.000 1.001 227 I CA -0.600 60.761 61.300 0.103 0.000 1.119 227 I CB 1.475 39.520 38.000 0.075 0.000 1.289 227 I HN 0.411 nan 8.210 nan 0.000 0.438 228 H N 6.441 125.602 119.070 0.152 0.000 2.595 228 H HA 0.469 4.956 4.556 -0.115 0.000 0.313 228 H C -1.350 174.062 175.328 0.140 0.000 1.023 228 H CA -0.740 55.436 56.048 0.214 0.000 1.218 228 H CB 1.308 31.240 29.762 0.284 0.000 1.403 228 H HN 0.420 nan 8.280 nan 0.000 0.477 229 L N 4.807 125.989 121.223 -0.067 0.000 2.255 229 L HA 0.375 4.644 4.340 -0.118 0.000 0.289 229 L C -0.601 176.252 176.870 -0.027 0.000 1.046 229 L CA 0.068 54.917 54.840 0.015 0.000 0.816 229 L CB 1.160 43.225 42.059 0.009 0.000 1.197 229 L HN 0.557 nan 8.230 nan 0.000 0.427 230 S N 5.270 120.994 115.700 0.039 0.000 2.423 230 S HA 0.462 4.861 4.470 -0.118 0.000 0.317 230 S C -0.896 173.551 174.600 -0.255 0.000 1.065 230 S CA -0.370 57.757 58.200 -0.120 0.000 1.111 230 S CB -0.119 62.884 63.200 -0.327 0.000 0.968 230 S HN 0.426 nan 8.310 nan 0.000 0.474 231 F N 4.502 124.318 119.950 -0.223 0.000 2.332 231 F HA 0.345 4.804 4.527 -0.114 0.000 0.368 231 F C 0.050 175.758 175.800 -0.152 0.000 1.110 231 F CA -1.427 56.469 58.000 -0.174 0.000 1.087 231 F CB 0.872 39.809 39.000 -0.107 0.000 1.235 231 F HN 0.433 nan 8.300 nan 0.000 0.470 232 D N 4.900 125.330 120.400 0.049 0.000 2.339 232 D HA 0.048 4.617 4.640 -0.118 0.000 0.241 232 D C 1.174 177.658 176.300 0.306 0.000 1.183 232 D CA 0.164 54.241 54.000 0.129 0.000 0.859 232 D CB 1.554 42.401 40.800 0.079 0.000 1.067 232 D HN 0.430 nan 8.370 nan 0.000 0.484 233 V N 3.845 123.928 119.914 0.281 0.000 2.527 233 V HA -0.305 3.745 4.120 -0.118 0.000 0.255 233 V C 1.427 177.662 176.094 0.234 0.000 1.081 233 V CA 2.512 64.956 62.300 0.240 0.000 1.092 233 V CB -0.462 31.438 31.823 0.129 0.000 0.673 233 V HN 0.706 nan 8.190 nan 0.000 0.470 234 D N -0.857 119.673 120.400 0.217 0.000 2.338 234 D HA 0.073 4.642 4.640 -0.118 0.000 0.239 234 D C 1.677 178.079 176.300 0.170 0.000 1.095 234 D CA 0.885 55.005 54.000 0.201 0.000 0.888 234 D CB -0.276 40.667 40.800 0.240 0.000 0.899 234 D HN 0.369 nan 8.370 nan 0.000 0.525 235 G N -0.190 108.723 108.800 0.188 0.000 2.539 235 G HA2 0.109 3.998 3.960 -0.118 0.000 0.215 235 G HA3 0.109 3.998 3.960 -0.118 0.000 0.215 235 G C 0.625 175.616 174.900 0.152 0.000 1.141 235 G CA -0.195 44.979 45.100 0.123 0.000 0.806 235 G HN 0.275 nan 8.290 nan 0.000 0.533 236 L N 0.800 122.157 121.223 0.224 0.000 2.439 236 L HA 0.245 4.514 4.340 -0.118 0.000 0.261 236 L C 0.400 177.418 176.870 0.248 0.000 1.153 236 L CA -0.759 54.216 54.840 0.224 0.000 0.808 236 L CB 0.958 43.154 42.059 0.228 0.000 1.126 236 L HN 0.059 nan 8.230 nan 0.000 0.460 237 D N 2.105 122.705 120.400 0.334 0.000 2.455 237 D HA 0.003 4.572 4.640 -0.118 0.000 0.241 237 D C -1.743 174.694 176.300 0.229 0.000 1.138 237 D CA -1.161 53.011 54.000 0.288 0.000 0.877 237 D CB 1.681 42.680 40.800 0.331 0.000 1.187 237 D HN 0.248 nan 8.370 nan 0.000 0.451 238 P HA -0.168 nan 4.420 nan 0.000 0.219 238 P C 1.398 178.697 177.300 -0.002 0.000 1.145 238 P CA 0.529 63.670 63.100 0.068 0.000 0.813 238 P CB 0.301 32.027 31.700 0.045 0.000 0.771 239 V N -2.413 117.430 119.914 -0.117 0.000 2.809 239 V HA -0.171 3.878 4.120 -0.118 0.000 0.256 239 V C 1.658 177.510 176.094 -0.403 0.000 1.080 239 V CA 1.665 63.768 62.300 -0.328 0.000 1.102 239 V CB -0.965 30.524 31.823 -0.556 0.000 0.705 239 V HN 0.046 nan 8.190 nan 0.000 0.475 240 F N 0.046 120.033 119.950 0.063 0.000 2.500 240 F HA 0.120 4.575 4.527 -0.120 0.000 0.285 240 F C 1.464 177.314 175.800 0.084 0.000 1.088 240 F CA 0.894 58.945 58.000 0.084 0.000 1.432 240 F CB -0.160 38.931 39.000 0.153 0.000 1.131 240 F HN 0.150 nan 8.300 nan 0.000 0.582 241 T N -1.695 113.012 114.554 0.254 0.000 3.504 241 T HA 0.275 4.554 4.350 -0.118 0.000 0.286 241 T C -2.097 172.675 174.700 0.120 0.000 1.530 241 T CA -1.622 60.582 62.100 0.172 0.000 1.652 241 T CB 0.934 69.909 68.868 0.179 0.000 0.895 241 T HN -0.112 nan 8.240 nan 0.000 0.674 242 P HA 0.087 nan 4.420 nan 0.000 0.220 242 P C 0.825 178.158 177.300 0.056 0.000 1.152 242 P CA 0.372 63.505 63.100 0.056 0.000 0.812 242 P CB -0.062 31.654 31.700 0.027 0.000 0.792 243 A N 1.077 123.930 122.820 0.055 0.000 2.981 243 A HA 0.376 4.625 4.320 -0.118 0.000 0.280 243 A C 0.133 177.752 177.584 0.058 0.000 1.797 243 A CA 0.348 52.414 52.037 0.048 0.000 1.456 243 A CB -1.435 17.589 19.000 0.041 0.000 1.057 243 A HN 0.306 nan 8.150 nan 0.000 0.602 244 T N -2.237 112.355 114.554 0.063 0.000 2.853 244 T HA 0.529 4.808 4.350 -0.118 0.000 0.311 244 T C 1.133 175.873 174.700 0.065 0.000 1.307 244 T CA -0.099 62.046 62.100 0.075 0.000 1.019 244 T CB 1.385 70.319 68.868 0.109 0.000 1.264 244 T HN 0.430 nan 8.240 nan 0.000 0.497 245 G N 0.574 109.409 108.800 0.057 0.000 2.422 245 G HA2 0.160 4.049 3.960 -0.118 0.000 0.218 245 G HA3 0.160 4.049 3.960 -0.118 0.000 0.218 245 G C 0.411 175.352 174.900 0.067 0.000 1.140 245 G CA 0.547 45.669 45.100 0.037 0.000 0.775 245 G HN 0.809 nan 8.290 nan 0.000 0.545 246 T N 2.414 117.039 114.554 0.119 0.000 3.317 246 T HA 0.393 4.672 4.350 -0.118 0.000 0.361 246 T C -2.838 171.991 174.700 0.214 0.000 1.499 246 T CA -0.936 61.259 62.100 0.158 0.000 1.529 246 T CB 2.434 71.390 68.868 0.146 0.000 0.997 246 T HN 0.072 nan 8.240 nan 0.000 0.624 247 P HA 0.526 nan 4.420 nan 0.000 0.278 247 P C -0.906 176.460 177.300 0.110 0.000 1.238 247 P CA -0.451 62.725 63.100 0.127 0.000 0.794 247 P CB 1.538 33.292 31.700 0.090 0.000 0.955 248 V N 3.184 123.149 119.914 0.086 0.000 2.569 248 V HA 0.149 4.198 4.120 -0.118 0.000 0.301 248 V C 0.590 176.709 176.094 0.042 0.000 1.044 248 V CA -1.017 61.315 62.300 0.053 0.000 0.874 248 V CB 1.912 33.744 31.823 0.014 0.000 1.002 248 V HN 0.534 nan 8.190 nan 0.000 0.424 249 V N 1.863 121.798 119.914 0.036 0.000 2.872 249 V HA 0.676 4.725 4.120 -0.118 0.000 0.307 249 V C 1.119 177.233 176.094 0.034 0.000 1.072 249 V CA 0.806 63.126 62.300 0.034 0.000 1.148 249 V CB 0.460 32.296 31.823 0.022 0.000 0.954 249 V HN 2.088 nan 8.190 nan 0.000 0.490 250 G N 2.023 110.852 108.800 0.047 0.000 2.255 250 G HA2 0.080 3.969 3.960 -0.118 0.000 0.239 250 G HA3 0.080 3.969 3.960 -0.118 0.000 0.239 250 G C 0.309 175.244 174.900 0.060 0.000 1.083 250 G CA 0.069 45.199 45.100 0.049 0.000 0.826 250 G HN 1.812 nan 8.290 nan 0.000 0.493 251 G N -1.237 107.618 108.800 0.091 0.000 2.642 251 G HA2 0.754 4.643 3.960 -0.118 0.000 0.291 251 G HA3 0.754 4.643 3.960 -0.118 0.000 0.291 251 G C 0.518 175.486 174.900 0.115 0.000 1.345 251 G CA -1.153 44.005 45.100 0.096 0.000 1.043 251 G HN 0.669 nan 8.290 nan 0.000 0.528 252 L N 0.535 121.817 121.223 0.100 0.000 2.467 252 L HA 0.270 4.539 4.340 -0.118 0.000 0.270 252 L C 1.210 178.123 176.870 0.071 0.000 1.205 252 L CA -0.346 54.536 54.840 0.070 0.000 0.828 252 L CB 0.832 42.927 42.059 0.060 0.000 1.101 252 L HN 0.628 nan 8.230 nan 0.000 0.479 253 S N 0.240 115.928 115.700 -0.020 0.000 2.713 253 S HA 0.168 4.567 4.470 -0.118 0.000 0.283 253 S C 0.737 175.041 174.600 -0.493 0.000 1.161 253 S CA -0.625 57.434 58.200 -0.235 0.000 0.999 253 S CB 0.734 63.890 63.200 -0.074 0.000 1.039 253 S HN 0.562 nan 8.310 nan 0.000 0.548 254 Y N 1.521 121.069 120.300 -1.255 0.000 2.114 254 Y HA -0.197 4.282 4.550 -0.118 0.000 0.282 254 Y C 2.575 178.278 175.900 -0.329 0.000 1.165 254 Y CA 2.063 59.695 58.100 -0.780 0.000 1.148 254 Y CB -0.288 37.700 38.460 -0.786 0.000 0.972 254 Y HN 0.692 nan 8.280 nan 0.000 0.504 255 R N 0.054 120.472 120.500 -0.137 0.000 2.073 255 R HA -0.177 4.092 4.340 -0.118 0.000 0.234 255 R C 2.219 178.485 176.300 -0.058 0.000 1.134 255 R CA 1.980 58.046 56.100 -0.056 0.000 0.952 255 R CB -0.361 29.941 30.300 0.003 0.000 0.850 255 R HN 0.483 nan 8.270 nan 0.000 0.433 256 E N -0.453 119.705 120.200 -0.070 0.000 2.110 256 E HA -0.131 4.148 4.350 -0.118 0.000 0.193 256 E C 2.107 178.720 176.600 0.020 0.000 0.988 256 E CA 1.069 57.457 56.400 -0.021 0.000 0.804 256 E CB -0.181 29.496 29.700 -0.037 0.000 0.745 256 E HN 0.509 nan 8.360 nan 0.000 0.458 257 G N 1.292 110.066 108.800 -0.044 0.000 2.418 257 G HA2 -0.229 3.660 3.960 -0.118 0.000 0.217 257 G HA3 -0.229 3.660 3.960 -0.118 0.000 0.217 257 G C 1.562 176.431 174.900 -0.052 0.000 1.158 257 G CA 0.419 45.531 45.100 0.019 0.000 0.771 257 G HN 0.094 nan 8.290 nan 0.000 0.545 258 L N -1.173 119.939 121.223 -0.185 0.000 2.217 258 L HA 0.037 4.307 4.340 -0.118 0.000 0.211 258 L C 2.514 179.357 176.870 -0.045 0.000 1.107 258 L CA 0.608 55.342 54.840 -0.178 0.000 0.783 258 L CB -0.314 41.592 42.059 -0.255 0.000 0.919 258 L HN 0.284 nan 8.230 nan 0.000 0.442 259 Y N 0.824 121.071 120.300 -0.089 0.000 2.163 259 Y HA -0.233 4.245 4.550 -0.120 0.000 0.288 259 Y C 2.392 178.274 175.900 -0.030 0.000 1.136 259 Y CA 1.437 59.507 58.100 -0.050 0.000 1.147 259 Y CB -0.038 38.389 38.460 -0.054 0.000 0.987 259 Y HN -0.023 nan 8.280 nan 0.000 0.509 260 I N -0.187 120.447 120.570 0.107 0.000 2.091 260 I HA -0.436 3.664 4.170 -0.118 0.000 0.239 260 I C 2.561 178.678 176.117 0.001 0.000 1.061 260 I CA 2.335 63.660 61.300 0.041 0.000 1.317 260 I CB -0.913 37.136 38.000 0.080 0.000 1.031 260 I HN 0.390 nan 8.210 nan 0.000 0.401 261 T N -1.723 112.842 114.554 0.018 0.000 2.720 261 T HA -0.227 4.052 4.350 -0.118 0.000 0.268 261 T C 1.650 176.327 174.700 -0.038 0.000 1.037 261 T CA 1.586 63.676 62.100 -0.017 0.000 1.144 261 T CB -0.588 68.233 68.868 -0.077 0.000 0.864 261 T HN 0.411 nan 8.240 nan 0.000 0.444 262 E N 0.702 120.846 120.200 -0.092 0.000 2.077 262 E HA -0.138 4.142 4.350 -0.118 0.000 0.193 262 E C 2.580 179.143 176.600 -0.063 0.000 0.989 262 E CA 1.178 57.529 56.400 -0.081 0.000 0.800 262 E CB -0.043 29.553 29.700 -0.174 0.000 0.746 262 E HN 0.486 nan 8.360 nan 0.000 0.452 263 E N 0.414 120.517 120.200 -0.161 0.000 2.106 263 E HA -0.118 4.161 4.350 -0.118 0.000 0.192 263 E C 2.095 178.804 176.600 0.182 0.000 0.984 263 E CA 0.635 57.020 56.400 -0.025 0.000 0.806 263 E CB -0.060 29.598 29.700 -0.071 0.000 0.750 263 E HN 0.361 nan 8.360 nan 0.000 0.458 264 I N 0.300 120.981 120.570 0.186 0.000 2.315 264 I HA -0.268 3.831 4.170 -0.118 0.000 0.248 264 I C 2.387 178.521 176.117 0.028 0.000 1.117 264 I CA 0.836 62.245 61.300 0.182 0.000 1.404 264 I CB -0.219 37.864 38.000 0.140 0.000 1.071 264 I HN 0.076 nan 8.210 nan 0.000 0.419 265 Y N 2.153 122.407 120.300 -0.076 0.000 2.163 265 Y HA -0.200 4.278 4.550 -0.119 0.000 0.288 265 Y C 2.239 178.105 175.900 -0.056 0.000 1.136 265 Y CA 1.483 59.528 58.100 -0.092 0.000 1.147 265 Y CB -0.313 38.086 38.460 -0.102 0.000 0.987 265 Y HN -0.062 nan 8.280 nan 0.000 0.509 266 K N -0.243 119.993 120.400 -0.272 0.000 2.442 266 K HA -0.132 4.117 4.320 -0.118 0.000 0.199 266 K C 1.932 178.346 176.600 -0.309 0.000 1.044 266 K CA 1.503 57.595 56.287 -0.325 0.000 0.941 266 K CB -0.250 32.176 32.500 -0.122 0.000 0.759 266 K HN 0.611 nan 8.250 nan 0.000 0.472 267 T N -3.667 110.704 114.554 -0.305 0.000 2.978 267 T HA 0.068 4.347 4.350 -0.118 0.000 0.262 267 T C 1.664 176.207 174.700 -0.261 0.000 1.063 267 T CA 0.787 62.690 62.100 -0.328 0.000 1.140 267 T CB 0.039 68.638 68.868 -0.447 0.000 0.886 267 T HN 0.298 nan 8.240 nan 0.000 0.470 268 G N 1.268 109.912 108.800 -0.261 0.000 2.179 268 G HA2 -0.224 3.665 3.960 -0.118 0.000 0.260 268 G HA3 -0.224 3.665 3.960 -0.118 0.000 0.260 268 G C 0.642 175.489 174.900 -0.088 0.000 0.977 268 G CA 0.441 45.435 45.100 -0.176 0.000 0.641 268 G HN 0.587 nan 8.290 nan 0.000 0.533 269 L N -0.135 121.024 121.223 -0.106 0.000 2.607 269 L HA 0.412 4.682 4.340 -0.118 0.000 0.228 269 L C 1.257 178.112 176.870 -0.026 0.000 1.123 269 L CA -0.548 54.251 54.840 -0.069 0.000 0.890 269 L CB 0.150 42.147 42.059 -0.102 0.000 1.103 269 L HN 0.260 nan 8.230 nan 0.000 0.468 270 L N -0.208 121.007 121.223 -0.013 0.000 2.534 270 L HA -0.049 4.221 4.340 -0.118 0.000 0.271 270 L C 1.091 177.986 176.870 0.042 0.000 1.178 270 L CA 0.886 55.725 54.840 -0.002 0.000 0.907 270 L CB 1.062 43.082 42.059 -0.066 0.000 1.164 270 L HN -0.028 nan 8.230 nan 0.000 0.482 271 S N 2.421 118.153 115.700 0.054 0.000 2.619 271 S HA 0.479 4.878 4.470 -0.118 0.000 0.238 271 S C 0.372 174.912 174.600 -0.100 0.000 1.068 271 S CA 0.282 58.516 58.200 0.057 0.000 0.926 271 S CB 0.131 63.427 63.200 0.160 0.000 0.864 271 S HN 0.869 nan 8.310 nan 0.000 0.493 272 G N 1.326 110.058 108.800 -0.113 0.000 2.659 272 G HA2 0.645 4.534 3.960 -0.118 0.000 0.296 272 G HA3 0.645 4.534 3.960 -0.118 0.000 0.296 272 G C -2.188 172.447 174.900 -0.441 0.000 1.369 272 G CA -0.390 44.487 45.100 -0.373 0.000 0.937 272 G HN 0.338 nan 8.290 nan 0.000 0.485 273 L N 0.788 121.794 121.223 -0.361 0.000 2.526 273 L HA 0.653 4.922 4.340 -0.118 0.000 0.263 273 L C -1.916 174.884 176.870 -0.116 0.000 0.943 273 L CA -1.133 53.569 54.840 -0.229 0.000 0.859 273 L CB 2.176 44.186 42.059 -0.082 0.000 1.313 273 L HN 0.464 nan 8.230 nan 0.000 0.406 274 D N 6.219 126.580 120.400 -0.066 0.000 2.593 274 D HA 0.446 5.015 4.640 -0.118 0.000 0.251 274 D C -0.377 175.940 176.300 0.029 0.000 1.140 274 D CA -0.109 53.898 54.000 0.012 0.000 0.855 274 D CB 2.547 43.378 40.800 0.052 0.000 1.267 274 D HN 0.334 nan 8.370 nan 0.000 0.532 275 I N 3.443 124.031 120.570 0.030 0.000 2.361 275 I HA 0.215 4.314 4.170 -0.118 0.000 0.282 275 I C 0.215 176.361 176.117 0.048 0.000 1.075 275 I CA -0.300 61.017 61.300 0.027 0.000 1.205 275 I CB 0.118 38.114 38.000 -0.007 0.000 1.406 275 I HN 0.173 nan 8.210 nan 0.000 0.481 276 M N 4.159 123.797 119.600 0.063 0.000 2.471 276 M HA 0.365 4.774 4.480 -0.118 0.000 0.309 276 M C 0.940 177.296 176.300 0.093 0.000 1.186 276 M CA -0.217 55.128 55.300 0.075 0.000 1.008 276 M CB 0.751 33.387 32.600 0.059 0.000 1.551 276 M HN 0.331 nan 8.290 nan 0.000 0.477 277 E N -1.187 119.072 120.200 0.097 0.000 2.971 277 E HA -0.136 4.143 4.350 -0.118 0.000 0.278 277 E C -0.782 175.867 176.600 0.081 0.000 1.009 277 E CA 0.321 56.779 56.400 0.097 0.000 0.862 277 E CB -2.256 27.523 29.700 0.133 0.000 1.436 277 E HN 0.498 nan 8.360 nan 0.000 0.434 278 V N 2.241 122.196 119.914 0.068 0.000 2.387 278 V HA 0.104 4.153 4.120 -0.118 0.000 0.260 278 V C 0.726 176.848 176.094 0.047 0.000 1.054 278 V CA -0.167 62.167 62.300 0.057 0.000 0.967 278 V CB 0.878 32.729 31.823 0.046 0.000 1.036 278 V HN 0.127 nan 8.190 nan 0.000 0.481 279 N N 7.743 126.468 118.700 0.042 0.000 2.699 279 N HA 0.337 5.006 4.740 -0.118 0.000 0.232 279 N C -1.802 173.724 175.510 0.026 0.000 1.027 279 N CA -2.181 50.887 53.050 0.029 0.000 0.920 279 N CB 1.952 40.451 38.487 0.020 0.000 1.148 279 N HN 0.206 nan 8.380 nan 0.000 0.509 280 P HA -0.136 nan 4.420 nan 0.000 0.218 280 P C 1.039 178.349 177.300 0.016 0.000 1.146 280 P CA 1.501 64.614 63.100 0.021 0.000 0.820 280 P CB 0.202 31.915 31.700 0.021 0.000 0.778 281 T N -4.471 110.091 114.554 0.013 0.000 3.081 281 T HA 0.069 4.348 4.350 -0.118 0.000 0.255 281 T C 1.310 176.015 174.700 0.008 0.000 1.113 281 T CA 0.353 62.458 62.100 0.008 0.000 1.082 281 T CB -0.847 68.023 68.868 0.004 0.000 0.939 281 T HN 0.065 nan 8.240 nan 0.000 0.506 282 L N 1.559 122.790 121.223 0.012 0.000 2.653 282 L HA 0.381 4.650 4.340 -0.118 0.000 0.232 282 L C 1.272 178.151 176.870 0.016 0.000 1.169 282 L CA -0.590 54.258 54.840 0.014 0.000 0.951 282 L CB -0.329 41.741 42.059 0.018 0.000 1.181 282 L HN 0.352 nan 8.230 nan 0.000 0.460 283 G N -0.174 108.635 108.800 0.015 0.000 2.339 283 G HA2 0.110 3.999 3.960 -0.118 0.000 0.287 283 G HA3 0.110 3.999 3.960 -0.118 0.000 0.287 283 G C 0.654 175.559 174.900 0.008 0.000 1.163 283 G CA -0.371 44.737 45.100 0.013 0.000 0.872 283 G HN 0.081 nan 8.290 nan 0.000 0.464 284 K N 0.410 120.814 120.400 0.006 0.000 2.148 284 K HA -0.029 4.220 4.320 -0.118 0.000 0.204 284 K C 1.127 177.727 176.600 0.001 0.000 1.050 284 K CA 1.374 57.663 56.287 0.003 0.000 0.942 284 K CB 0.088 32.588 32.500 0.001 0.000 0.724 284 K HN 0.683 nan 8.250 nan 0.000 0.446 285 T N -3.948 110.606 114.554 0.001 0.000 2.903 285 T HA 0.283 4.562 4.350 -0.118 0.000 0.299 285 T C -2.516 172.185 174.700 0.002 0.000 1.093 285 T CA -1.858 60.242 62.100 -0.000 0.000 1.002 285 T CB 1.940 70.806 68.868 -0.004 0.000 1.127 285 T HN -0.285 nan 8.240 nan 0.000 0.488 286 P HA -0.144 nan 4.420 nan 0.000 0.217 286 P C 1.334 178.636 177.300 0.004 0.000 1.148 286 P CA 1.366 64.468 63.100 0.003 0.000 0.828 286 P CB 0.162 31.863 31.700 0.002 0.000 0.783 287 E N 0.405 120.605 120.200 0.000 0.000 2.216 287 E HA -0.166 4.113 4.350 -0.118 0.000 0.192 287 E C 1.652 178.253 176.600 0.002 0.000 0.988 287 E CA 1.264 57.663 56.400 -0.001 0.000 0.834 287 E CB -1.021 28.675 29.700 -0.007 0.000 0.772 287 E HN 0.247 nan 8.360 nan 0.000 0.479 288 E N 0.177 120.379 120.200 0.002 0.000 2.204 288 E HA -0.092 4.187 4.350 -0.118 0.000 0.194 288 E C 1.931 178.541 176.600 0.018 0.000 0.989 288 E CA 1.140 57.544 56.400 0.006 0.000 0.824 288 E CB 0.172 29.874 29.700 0.004 0.000 0.756 288 E HN 0.212 nan 8.360 nan 0.000 0.477 289 V N 0.770 120.694 119.914 0.017 0.000 2.488 289 V HA -0.153 3.896 4.120 -0.118 0.000 0.246 289 V C 2.222 178.330 176.094 0.024 0.000 1.046 289 V CA 1.717 64.030 62.300 0.022 0.000 1.053 289 V CB -0.313 31.521 31.823 0.018 0.000 0.679 289 V HN 0.259 nan 8.190 nan 0.000 0.458 290 T N -0.511 114.055 114.554 0.019 0.000 2.821 290 T HA -0.164 4.115 4.350 -0.118 0.000 0.267 290 T C 2.063 176.779 174.700 0.027 0.000 1.046 290 T CA 1.306 63.417 62.100 0.019 0.000 1.139 290 T CB -0.189 68.686 68.868 0.011 0.000 0.871 290 T HN 0.316 nan 8.240 nan 0.000 0.454 291 R N 0.472 120.988 120.500 0.028 0.000 2.081 291 R HA -0.113 4.156 4.340 -0.118 0.000 0.235 291 R C 2.419 178.764 176.300 0.075 0.000 1.131 291 R CA 1.711 57.835 56.100 0.041 0.000 0.960 291 R CB -0.424 29.894 30.300 0.030 0.000 0.856 291 R HN 0.300 nan 8.270 nan 0.000 0.436 292 T N 0.297 114.892 114.554 0.068 0.000 2.701 292 T HA -0.089 4.190 4.350 -0.118 0.000 0.263 292 T C 1.868 176.604 174.700 0.060 0.000 1.040 292 T CA 1.377 63.523 62.100 0.078 0.000 1.147 292 T CB -0.190 68.717 68.868 0.065 0.000 0.865 292 T HN 0.015 nan 8.240 nan 0.000 0.426 293 V N 2.481 122.422 119.914 0.044 0.000 2.287 293 V HA -0.213 3.836 4.120 -0.118 0.000 0.248 293 V C 2.469 178.583 176.094 0.033 0.000 1.053 293 V CA 1.702 64.021 62.300 0.032 0.000 1.027 293 V CB -0.706 31.133 31.823 0.026 0.000 0.646 293 V HN 0.412 nan 8.190 nan 0.000 0.447 294 N N 0.037 118.765 118.700 0.046 0.000 2.084 294 N HA -0.161 4.508 4.740 -0.118 0.000 0.190 294 N C 2.092 177.659 175.510 0.095 0.000 1.030 294 N CA 2.051 55.135 53.050 0.058 0.000 0.849 294 N CB -0.741 37.778 38.487 0.054 0.000 1.012 294 N HN 0.613 nan 8.380 nan 0.000 0.423 295 T N -0.741 113.900 114.554 0.146 0.000 2.867 295 T HA 0.042 4.322 4.350 -0.118 0.000 0.268 295 T C 1.842 176.539 174.700 -0.005 0.000 1.057 295 T CA 1.363 63.592 62.100 0.216 0.000 1.136 295 T CB -0.240 68.848 68.868 0.367 0.000 0.874 295 T HN 0.177 nan 8.240 nan 0.000 0.466 296 A N 0.731 123.533 122.820 -0.029 0.000 1.898 296 A HA 0.086 4.335 4.320 -0.118 0.000 0.216 296 A C 2.634 180.156 177.584 -0.103 0.000 1.181 296 A CA 1.691 53.661 52.037 -0.112 0.000 0.620 296 A CB -1.064 17.901 19.000 -0.060 0.000 0.819 296 A HN 0.441 nan 8.150 nan 0.000 0.442 297 V N -0.076 119.813 119.914 -0.042 0.000 2.343 297 V HA -0.264 3.785 4.120 -0.118 0.000 0.247 297 V C 3.057 179.124 176.094 -0.045 0.000 1.051 297 V CA 1.957 64.239 62.300 -0.031 0.000 1.036 297 V CB -1.164 30.657 31.823 -0.003 0.000 0.654 297 V HN 0.621 nan 8.190 nan 0.000 0.451 298 A N -0.352 122.445 122.820 -0.037 0.000 1.902 298 A HA -0.164 4.085 4.320 -0.118 0.000 0.217 298 A C 2.189 179.682 177.584 -0.151 0.000 1.181 298 A CA 1.760 53.764 52.037 -0.055 0.000 0.623 298 A CB -0.533 18.477 19.000 0.017 0.000 0.818 298 A HN 0.515 nan 8.150 nan 0.000 0.443 299 L N -0.743 120.343 121.223 -0.229 0.000 2.131 299 L HA -0.144 4.125 4.340 -0.118 0.000 0.210 299 L C 2.636 179.358 176.870 -0.246 0.000 1.092 299 L CA 1.645 56.294 54.840 -0.318 0.000 0.759 299 L CB -0.631 41.110 42.059 -0.530 0.000 0.903 299 L HN 0.351 nan 8.230 nan 0.000 0.435 300 T N -0.253 114.203 114.554 -0.164 0.000 2.896 300 T HA -0.023 4.256 4.350 -0.118 0.000 0.263 300 T C 1.937 176.640 174.700 0.005 0.000 1.050 300 T CA 0.798 62.855 62.100 -0.071 0.000 1.140 300 T CB -0.054 68.822 68.868 0.013 0.000 0.877 300 T HN 0.177 nan 8.240 nan 0.000 0.457 301 L N 0.912 122.121 121.223 -0.023 0.000 2.141 301 L HA -0.017 4.252 4.340 -0.118 0.000 0.209 301 L C 2.797 179.607 176.870 -0.101 0.000 1.094 301 L CA 0.782 55.615 54.840 -0.012 0.000 0.763 301 L CB -0.467 41.574 42.059 -0.030 0.000 0.908 301 L HN 0.268 nan 8.230 nan 0.000 0.437 302 S N -0.945 114.662 115.700 -0.155 0.000 2.402 302 S HA -0.179 4.220 4.470 -0.118 0.000 0.229 302 S C 2.110 176.547 174.600 -0.272 0.000 1.021 302 S CA 1.089 59.171 58.200 -0.197 0.000 0.974 302 S CB -0.265 62.827 63.200 -0.180 0.000 0.800 302 S HN 0.511 nan 8.310 nan 0.000 0.484 303 C N 0.639 119.733 119.300 -0.343 0.000 2.432 303 C HA 0.130 4.519 4.460 -0.118 0.000 0.280 303 C C 1.204 175.738 174.990 -0.761 0.000 1.353 303 C CA 0.312 59.008 59.018 -0.537 0.000 1.766 303 C CB -1.589 25.687 27.740 -0.774 0.000 1.924 303 C HN 0.636 nan 8.230 nan 0.000 0.509 304 F N 0.026 119.764 119.950 -0.354 0.000 2.850 304 F HA 0.442 4.898 4.527 -0.118 0.000 0.306 304 F C 1.458 176.879 175.800 -0.632 0.000 1.162 304 F CA 0.514 58.193 58.000 -0.536 0.000 1.327 304 F CB -0.222 38.386 39.000 -0.652 0.000 0.953 304 F HN 0.257 nan 8.300 nan 0.000 0.507 305 G N -0.599 107.525 108.800 -1.127 0.000 2.391 305 G HA2 -0.237 3.652 3.960 -0.118 0.000 0.204 305 G HA3 -0.237 3.652 3.960 -0.118 0.000 0.204 305 G C 0.443 175.054 174.900 -0.483 0.000 1.012 305 G CA -0.299 44.137 45.100 -1.107 0.000 0.651 305 G HN 0.176 nan 8.290 nan 0.000 0.494 306 T N 3.244 117.623 114.554 -0.291 0.000 2.829 306 T HA 0.449 4.728 4.350 -0.118 0.000 0.293 306 T C 0.269 174.893 174.700 -0.127 0.000 0.970 306 T CA 0.662 62.672 62.100 -0.149 0.000 1.168 306 T CB 0.911 69.720 68.868 -0.098 0.000 0.911 306 T HN 0.416 nan 8.240 nan 0.000 0.535 307 K N 2.394 122.754 120.400 -0.068 0.000 2.221 307 K HA 0.413 4.662 4.320 -0.118 0.000 0.243 307 K C 1.092 177.687 176.600 -0.009 0.000 0.968 307 K CA -1.012 55.257 56.287 -0.030 0.000 0.846 307 K CB 1.788 34.291 32.500 0.006 0.000 1.141 307 K HN 0.372 nan 8.250 nan 0.000 0.434 308 R N 1.045 121.548 120.500 0.005 0.000 2.193 308 R HA -0.108 4.161 4.340 -0.118 0.000 0.213 308 R C 1.557 177.872 176.300 0.025 0.000 1.055 308 R CA 1.205 57.318 56.100 0.021 0.000 0.995 308 R CB 0.142 30.464 30.300 0.036 0.000 0.893 308 R HN 0.701 nan 8.270 nan 0.000 0.459 309 E N -0.082 120.135 120.200 0.027 0.000 2.427 309 E HA 0.082 4.361 4.350 -0.118 0.000 0.196 309 E C 0.508 177.123 176.600 0.024 0.000 1.028 309 E CA 0.479 56.896 56.400 0.029 0.000 0.864 309 E CB 0.330 30.052 29.700 0.037 0.000 0.813 309 E HN 0.177 nan 8.360 nan 0.000 0.514 310 G N -0.064 108.749 108.800 0.022 0.000 2.459 310 G HA2 -0.045 3.844 3.960 -0.118 0.000 0.685 310 G HA3 -0.045 3.844 3.960 -0.118 0.000 0.685 310 G C -1.594 173.329 174.900 0.038 0.000 1.303 310 G CA -0.564 44.547 45.100 0.019 0.000 0.907 310 G HN 0.203 nan 8.290 nan 0.000 0.632 311 N N 0.345 119.066 118.700 0.035 0.000 2.264 311 N HA 0.724 5.393 4.740 -0.118 0.000 0.288 311 N C -0.696 174.858 175.510 0.073 0.000 1.094 311 N CA -0.904 52.172 53.050 0.043 0.000 0.817 311 N CB 1.788 40.279 38.487 0.007 0.000 1.604 311 N HN 0.887 nan 8.380 nan 0.000 0.473 312 H N -0.777 118.282 119.070 -0.018 0.000 2.930 312 H HA 0.464 4.949 4.556 -0.118 0.000 0.371 312 H C -1.237 174.177 175.328 0.144 0.000 1.169 312 H CA -0.834 55.209 56.048 -0.008 0.000 1.157 312 H CB 1.175 30.839 29.762 -0.164 0.000 1.789 312 H HN 0.285 nan 8.280 nan 0.000 0.547 313 K N 3.004 123.563 120.400 0.266 0.000 2.368 313 K HA 0.210 4.459 4.320 -0.118 0.000 0.282 313 K C -2.387 174.280 176.600 0.112 0.000 1.035 313 K CA -1.305 55.064 56.287 0.137 0.000 0.973 313 K CB 0.382 32.977 32.500 0.160 0.000 0.957 313 K HN 0.386 nan 8.250 nan 0.000 0.474 314 P HA -0.005 nan 4.420 nan 0.000 0.268 314 P C -0.775 176.546 177.300 0.035 0.000 1.204 314 P CA 0.502 63.607 63.100 0.009 0.000 0.768 314 P CB 0.677 32.363 31.700 -0.023 0.000 0.842 315 E N -1.354 118.878 120.200 0.053 0.000 4.129 315 E HA -0.129 4.151 4.350 -0.118 0.000 0.354 315 E C -0.492 176.102 176.600 -0.010 0.000 0.673 315 E CA 0.797 57.210 56.400 0.021 0.000 1.347 315 E CB -1.758 27.943 29.700 0.002 0.000 1.722 315 E HN 0.445 nan 8.360 nan 0.000 0.410 316 T N 0.998 115.543 114.554 -0.016 0.000 2.767 316 T HA 0.311 4.590 4.350 -0.118 0.000 0.284 316 T C -0.516 174.081 174.700 -0.171 0.000 0.973 316 T CA -0.522 61.472 62.100 -0.177 0.000 0.996 316 T CB 1.350 69.989 68.868 -0.381 0.000 0.927 316 T HN 0.072 nan 8.240 nan 0.000 0.456 317 D N 1.746 122.043 120.400 -0.171 0.000 2.485 317 D HA 0.222 4.791 4.640 -0.118 0.000 0.221 317 D C 0.282 176.521 176.300 -0.102 0.000 1.112 317 D CA -0.517 53.442 54.000 -0.068 0.000 0.911 317 D CB 0.115 40.897 40.800 -0.030 0.000 1.019 317 D HN 0.497 nan 8.370 nan 0.000 0.516 318 Y N 1.753 122.058 120.300 0.008 0.000 2.569 318 Y HA -0.009 4.470 4.550 -0.118 0.000 0.293 318 Y C 1.024 176.919 175.900 -0.009 0.000 1.144 318 Y CA 0.470 58.569 58.100 -0.001 0.000 1.321 318 Y CB -0.053 38.398 38.460 -0.015 0.000 0.982 318 Y HN 0.337 nan 8.280 nan 0.000 0.558 319 L N 0.000 121.287 121.223 0.106 0.000 2.949 319 L HA 0.000 4.269 4.340 -0.118 0.000 0.249 319 L CA 0.000 54.876 54.840 0.060 0.000 0.813 319 L CB 0.000 42.085 42.059 0.043 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502