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 3noy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIQKRKTRQI RVGNVKIGGD APIVVQSMTS TKTHDVEATL NQIKRLYEAG DATA SEQUENCE CEIVRVAVPH KEDVEALEEI VKKSPMPVIA DIHFAPSYAF LSMEKGVHGI DATA SEQUENCE RINPGNIGKE EIVREIVEEA KRRGVAVRIG VNSGSLEKDL LEKYGYPSAE DATA SEQUENCE ALAESALRWS EKFEKWGFTN YKVSIKGSDV LQNVRANLIF AERTDVPLHI DATA SEQUENCE GITEAGMGTK GIIKSSVGIG ILLYMGIGDT VRVSLTDDPV VEVETAYEIL DATA SEQUENCE KSLGLRRRGV EIVACPTCGR IEVDLPKVVK EVQEKLSGVK TPLKVAVMGC DATA SEQUENCE VVNAIGEARE ADIGLACGRG FAWLFKHGKP IKKVDESEMV DELLKEIQN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 I N 3.092 123.634 120.570 -0.047 0.000 2.395 2 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 2 I C -0.299 175.763 176.117 -0.091 0.000 1.023 2 I CA -0.560 60.677 61.300 -0.105 0.000 1.350 2 I CB 1.269 39.215 38.000 -0.090 0.000 1.409 2 I HN 0.223 nan 8.210 nan 0.000 0.507 3 Q N 6.244 125.971 119.800 -0.120 0.000 2.553 3 Q HA 0.232 4.572 4.340 -0.000 0.000 0.221 3 Q C -0.278 175.671 176.000 -0.084 0.000 1.219 3 Q CA -0.281 55.468 55.803 -0.090 0.000 0.955 3 Q CB -0.001 28.682 28.738 -0.091 0.000 1.399 3 Q HN 0.336 nan 8.270 nan 0.000 0.551 4 K N 1.951 122.313 120.400 -0.063 0.000 2.485 4 K HA 0.022 4.342 4.320 -0.000 0.000 0.277 4 K C -0.077 176.494 176.600 -0.049 0.000 0.990 4 K CA -0.350 55.905 56.287 -0.053 0.000 0.994 4 K CB 0.619 33.096 32.500 -0.039 0.000 0.906 4 K HN 0.492 nan 8.250 nan 0.000 0.488 5 R N 3.750 124.224 120.500 -0.044 0.000 2.442 5 R HA 0.003 4.343 4.340 -0.000 0.000 0.291 5 R C -0.255 176.023 176.300 -0.036 0.000 1.069 5 R CA 0.126 56.203 56.100 -0.039 0.000 1.022 5 R CB 0.645 30.927 30.300 -0.029 0.000 0.976 5 R HN 0.581 nan 8.270 nan 0.000 0.443 6 K N 2.396 122.773 120.400 -0.039 0.000 2.412 6 K HA 0.037 4.357 4.320 -0.000 0.000 0.281 6 K C -0.913 175.661 176.600 -0.043 0.000 1.027 6 K CA 0.595 56.859 56.287 -0.039 0.000 0.989 6 K CB 0.603 33.078 32.500 -0.040 0.000 0.935 6 K HN 0.459 nan 8.250 nan 0.000 0.475 7 T N 4.065 118.594 114.554 -0.042 0.000 2.933 7 T HA 0.247 4.597 4.350 -0.000 0.000 0.305 7 T C -1.174 173.494 174.700 -0.054 0.000 1.092 7 T CA -0.898 61.174 62.100 -0.048 0.000 1.008 7 T CB 1.066 69.912 68.868 -0.037 0.000 1.102 7 T HN 0.714 nan 8.240 nan 0.000 0.469 8 R N 2.100 122.558 120.500 -0.070 0.000 2.590 8 R HA 0.359 4.699 4.340 -0.000 0.000 0.274 8 R C -0.031 176.225 176.300 -0.073 0.000 1.061 8 R CA -0.534 55.521 56.100 -0.075 0.000 1.081 8 R CB 0.662 30.902 30.300 -0.099 0.000 0.984 8 R HN 0.549 nan 8.270 nan 0.000 0.448 9 Q N 2.987 122.753 119.800 -0.058 0.000 2.261 9 Q HA 0.378 4.718 4.340 -0.000 0.000 0.252 9 Q C -0.391 175.576 176.000 -0.056 0.000 0.915 9 Q CA -0.693 55.082 55.803 -0.048 0.000 0.915 9 Q CB 0.944 29.664 28.738 -0.031 0.000 1.204 9 Q HN 0.707 nan 8.270 nan 0.000 0.421 10 I N -0.510 120.030 120.570 -0.050 0.000 3.264 10 I HA 0.705 4.875 4.170 -0.000 0.000 0.309 10 I C -1.048 175.063 176.117 -0.011 0.000 1.099 10 I CA -1.401 59.872 61.300 -0.044 0.000 0.989 10 I CB 2.282 40.242 38.000 -0.067 0.000 1.250 10 I HN 0.457 nan 8.210 nan 0.000 0.478 11 R N 1.251 121.756 120.500 0.009 0.000 2.574 11 R HA 0.651 4.991 4.340 -0.000 0.000 0.288 11 R C -1.754 174.578 176.300 0.053 0.000 1.004 11 R CA -0.785 55.332 56.100 0.028 0.000 0.895 11 R CB 2.614 32.932 30.300 0.032 0.000 1.191 11 R HN 0.516 nan 8.270 nan 0.000 0.444 12 V N 3.753 123.696 119.914 0.049 0.000 2.304 12 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 12 V C 1.017 177.132 176.094 0.035 0.000 1.018 12 V CA 0.236 62.576 62.300 0.067 0.000 0.814 12 V CB 0.563 32.421 31.823 0.058 0.000 1.021 12 V HN 1.111 nan 8.190 nan 0.000 0.440 13 G N 5.997 114.845 108.800 0.080 0.000 2.596 13 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.304 13 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.304 13 G C 0.715 175.626 174.900 0.018 0.000 1.189 13 G CA 1.075 46.203 45.100 0.047 0.000 0.986 13 G HN 1.011 nan 8.290 nan 0.000 0.548 14 N N -0.255 118.431 118.700 -0.025 0.000 2.467 14 N HA 0.315 5.055 4.740 -0.000 0.000 0.184 14 N C 0.430 175.943 175.510 0.005 0.000 1.106 14 N CA 0.836 53.886 53.050 -0.001 0.000 0.892 14 N CB 0.485 38.970 38.487 -0.003 0.000 0.969 14 N HN 0.577 nan 8.380 nan 0.000 0.454 15 V N 1.220 121.133 119.914 -0.001 0.000 2.370 15 V HA 0.186 4.306 4.120 -0.000 0.000 0.279 15 V C 0.120 176.221 176.094 0.011 0.000 1.029 15 V CA -0.963 61.341 62.300 0.008 0.000 0.870 15 V CB 1.249 33.076 31.823 0.006 0.000 0.984 15 V HN 0.179 nan 8.190 nan 0.000 0.451 16 K N 5.324 125.730 120.400 0.010 0.000 2.249 16 K HA 0.624 4.944 4.320 -0.000 0.000 0.280 16 K C -0.856 175.745 176.600 0.003 0.000 1.033 16 K CA -0.137 56.153 56.287 0.006 0.000 0.946 16 K CB 1.112 33.614 32.500 0.004 0.000 1.005 16 K HN 0.521 nan 8.250 nan 0.000 0.469 17 I N 1.511 122.080 120.570 -0.002 0.000 2.499 17 I HA 0.395 4.565 4.170 -0.000 0.000 0.288 17 I C 0.119 176.225 176.117 -0.018 0.000 1.048 17 I CA -0.365 60.932 61.300 -0.006 0.000 1.062 17 I CB 2.027 40.029 38.000 0.003 0.000 1.238 17 I HN 0.848 nan 8.210 nan 0.000 0.426 18 G N 3.347 112.135 108.800 -0.020 0.000 2.663 18 G HA2 0.344 4.304 3.960 -0.000 0.000 0.686 18 G HA3 0.344 4.304 3.960 -0.000 0.000 0.686 18 G C 0.257 175.141 174.900 -0.027 0.000 1.288 18 G CA -0.269 44.815 45.100 -0.027 0.000 0.836 18 G HN 1.461 nan 8.290 nan 0.000 0.584 19 G N 0.266 109.048 108.800 -0.030 0.000 2.646 19 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.324 19 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.324 19 G C 1.143 176.030 174.900 -0.022 0.000 1.195 19 G CA 1.532 46.615 45.100 -0.028 0.000 0.976 19 G HN 1.772 nan 8.290 nan 0.000 0.546 20 D N 1.886 122.275 120.400 -0.019 0.000 2.277 20 D HA 0.404 5.044 4.640 -0.000 0.000 0.208 20 D C 1.790 178.084 176.300 -0.011 0.000 0.962 20 D CA 1.337 55.328 54.000 -0.015 0.000 0.865 20 D CB -0.563 40.229 40.800 -0.013 0.000 0.939 20 D HN 0.865 nan 8.370 nan 0.000 0.510 21 A N 0.924 123.737 122.820 -0.011 0.000 2.445 21 A HA 0.408 4.728 4.320 -0.000 0.000 0.242 21 A C -2.102 175.478 177.584 -0.006 0.000 1.075 21 A CA -0.890 51.144 52.037 -0.006 0.000 0.777 21 A CB -0.156 18.841 19.000 -0.006 0.000 1.013 21 A HN 0.041 nan 8.150 nan 0.000 0.493 22 P HA 0.158 nan 4.420 nan 0.000 0.268 22 P C -0.510 176.781 177.300 -0.015 0.000 1.208 22 P CA 0.034 63.133 63.100 -0.002 0.000 0.777 22 P CB 0.236 31.944 31.700 0.012 0.000 0.875 23 I N 1.105 121.658 120.570 -0.028 0.000 2.598 23 I HA 0.013 4.183 4.170 -0.000 0.000 0.284 23 I C 0.238 176.314 176.117 -0.069 0.000 1.140 23 I CA -0.150 61.120 61.300 -0.050 0.000 1.420 23 I CB 0.228 38.190 38.000 -0.063 0.000 1.387 23 I HN -0.008 nan 8.210 nan 0.000 0.553 24 V N 7.680 127.557 119.914 -0.061 0.000 2.546 24 V HA 0.154 4.274 4.120 -0.000 0.000 0.284 24 V C 0.312 176.342 176.094 -0.107 0.000 1.050 24 V CA -0.615 61.650 62.300 -0.058 0.000 0.981 24 V CB 1.503 33.317 31.823 -0.016 0.000 0.990 24 V HN 0.377 nan 8.190 nan 0.000 0.474 25 V N 5.759 125.586 119.914 -0.146 0.000 2.432 25 V HA 0.329 4.449 4.120 -0.000 0.000 0.275 25 V C 0.155 176.216 176.094 -0.056 0.000 1.043 25 V CA -0.260 61.925 62.300 -0.191 0.000 0.925 25 V CB 1.094 32.661 31.823 -0.426 0.000 0.985 25 V HN 0.921 nan 8.190 nan 0.000 0.466 26 Q N 2.124 121.909 119.800 -0.024 0.000 2.351 26 Q HA 0.753 5.093 4.340 -0.000 0.000 0.273 26 Q C -0.653 175.377 176.000 0.051 0.000 1.077 26 Q CA -0.442 55.389 55.803 0.046 0.000 0.843 26 Q CB 2.473 31.284 28.738 0.121 0.000 1.367 26 Q HN 0.741 nan 8.270 nan 0.000 0.449 27 S N 0.434 116.172 115.700 0.063 0.000 2.671 27 S HA 0.666 5.136 4.470 -0.000 0.000 0.277 27 S C -1.659 172.972 174.600 0.053 0.000 1.165 27 S CA -0.657 57.578 58.200 0.057 0.000 0.822 27 S CB 1.562 64.794 63.200 0.054 0.000 1.150 27 S HN 0.582 nan 8.310 nan 0.000 0.479 28 M N 2.074 121.700 119.600 0.044 0.000 2.465 28 M HA 0.383 4.863 4.480 -0.000 0.000 0.316 28 M C -0.553 175.765 176.300 0.030 0.000 1.121 28 M CA -0.387 54.933 55.300 0.034 0.000 0.934 28 M CB 2.067 34.684 32.600 0.028 0.000 1.692 28 M HN 0.699 nan 8.290 nan 0.000 0.444 29 T N 1.375 115.945 114.554 0.026 0.000 2.901 29 T HA 0.152 4.502 4.350 -0.000 0.000 0.301 29 T C 1.045 175.752 174.700 0.013 0.000 1.012 29 T CA 0.122 62.235 62.100 0.021 0.000 1.135 29 T CB 0.583 69.462 68.868 0.019 0.000 0.936 29 T HN 0.828 nan 8.240 nan 0.000 0.539 30 S N 1.947 117.653 115.700 0.010 0.000 2.502 30 S HA 0.083 4.553 4.470 -0.000 0.000 0.215 30 S C 1.126 175.724 174.600 -0.003 0.000 1.009 30 S CA -0.049 58.154 58.200 0.006 0.000 0.908 30 S CB -0.269 62.937 63.200 0.010 0.000 0.801 30 S HN 0.814 nan 8.310 nan 0.000 0.505 31 T N 0.760 115.307 114.554 -0.011 0.000 2.766 31 T HA 0.440 4.790 4.350 -0.000 0.000 0.295 31 T C -0.313 174.351 174.700 -0.060 0.000 1.024 31 T CA -0.558 61.523 62.100 -0.032 0.000 1.018 31 T CB 0.149 68.997 68.868 -0.033 0.000 1.002 31 T HN 0.040 nan 8.240 nan 0.000 0.532 32 K N 1.510 121.838 120.400 -0.120 0.000 2.383 32 K HA 0.253 4.573 4.320 -0.000 0.000 0.286 32 K C 1.448 177.887 176.600 -0.268 0.000 1.051 32 K CA 0.128 56.271 56.287 -0.240 0.000 0.974 32 K CB 0.219 32.436 32.500 -0.472 0.000 0.968 32 K HN 0.684 nan 8.250 nan 0.000 0.475 33 T N 1.654 116.119 114.554 -0.148 0.000 2.759 33 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 33 T C 1.380 176.055 174.700 -0.041 0.000 1.042 33 T CA 1.961 64.028 62.100 -0.055 0.000 1.140 33 T CB -0.488 68.396 68.868 0.026 0.000 0.864 33 T HN 0.803 nan 8.240 nan 0.000 0.455 34 H N 0.830 119.938 119.070 0.062 0.000 2.518 34 H HA 0.069 4.625 4.556 -0.000 0.000 0.289 34 H C 0.789 176.140 175.328 0.039 0.000 1.051 34 H CA 0.806 56.886 56.048 0.054 0.000 1.280 34 H CB -0.414 29.387 29.762 0.065 0.000 1.380 34 H HN 0.145 nan 8.280 nan 0.000 0.566 35 D N 1.084 121.393 120.400 -0.152 0.000 2.483 35 D HA 0.039 4.679 4.640 -0.000 0.000 0.220 35 D C 1.109 177.399 176.300 -0.017 0.000 1.173 35 D CA -0.164 53.812 54.000 -0.039 0.000 0.964 35 D CB 0.487 41.224 40.800 -0.105 0.000 1.046 35 D HN 0.153 nan 8.370 nan 0.000 0.517 36 V N 3.713 123.640 119.914 0.023 0.000 2.255 36 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 36 V C 2.328 178.428 176.094 0.011 0.000 1.051 36 V CA 1.457 63.769 62.300 0.020 0.000 1.018 36 V CB -0.250 31.591 31.823 0.029 0.000 0.641 36 V HN 0.510 nan 8.190 nan 0.000 0.445 37 E N 0.076 120.284 120.200 0.013 0.000 2.106 37 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 37 E C 2.325 178.928 176.600 0.006 0.000 0.984 37 E CA 1.418 57.824 56.400 0.010 0.000 0.806 37 E CB -0.365 29.343 29.700 0.013 0.000 0.750 37 E HN 0.590 nan 8.360 nan 0.000 0.458 38 A N 0.804 123.624 122.820 0.000 0.000 1.897 38 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 38 A C 2.421 180.003 177.584 -0.004 0.000 1.181 38 A CA 1.792 53.827 52.037 -0.004 0.000 0.620 38 A CB -0.688 18.304 19.000 -0.014 0.000 0.821 38 A HN 0.207 nan 8.150 nan 0.000 0.443 39 T N 0.533 115.081 114.554 -0.009 0.000 2.737 39 T HA -0.065 4.285 4.350 -0.000 0.000 0.265 39 T C 1.817 176.523 174.700 0.009 0.000 1.038 39 T CA 1.387 63.485 62.100 -0.003 0.000 1.144 39 T CB -0.388 68.476 68.868 -0.007 0.000 0.866 39 T HN 0.319 nan 8.240 nan 0.000 0.434 40 L N 1.198 122.426 121.223 0.009 0.000 2.131 40 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 40 L C 2.493 179.370 176.870 0.012 0.000 1.092 40 L CA 0.828 55.673 54.840 0.010 0.000 0.759 40 L CB -0.524 41.539 42.059 0.006 0.000 0.903 40 L HN 0.219 nan 8.230 nan 0.000 0.435 41 N N -0.437 118.270 118.700 0.012 0.000 2.244 41 N HA -0.209 4.531 4.740 -0.000 0.000 0.183 41 N C 1.794 177.318 175.510 0.023 0.000 1.016 41 N CA 1.001 54.060 53.050 0.016 0.000 0.866 41 N CB -0.043 38.452 38.487 0.013 0.000 0.980 41 N HN 0.442 nan 8.380 nan 0.000 0.430 42 Q N 0.242 120.056 119.800 0.023 0.000 2.137 42 Q HA 0.117 4.457 4.340 -0.000 0.000 0.198 42 Q C 2.024 178.050 176.000 0.044 0.000 0.960 42 Q CA 0.457 56.278 55.803 0.029 0.000 0.847 42 Q CB 0.148 28.899 28.738 0.022 0.000 0.915 42 Q HN 0.298 nan 8.270 nan 0.000 0.448 43 I N 0.725 121.321 120.570 0.043 0.000 2.226 43 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 43 I C 2.486 178.654 176.117 0.086 0.000 1.100 43 I CA 1.177 62.513 61.300 0.059 0.000 1.374 43 I CB -0.223 37.802 38.000 0.042 0.000 1.057 43 I HN 0.165 nan 8.210 nan 0.000 0.413 44 K N 0.993 121.430 120.400 0.062 0.000 2.057 44 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 44 K C 2.322 178.993 176.600 0.118 0.000 1.049 44 K CA 1.354 57.688 56.287 0.079 0.000 0.931 44 K CB 0.016 32.538 32.500 0.037 0.000 0.714 44 K HN 0.223 nan 8.250 nan 0.000 0.440 45 R N 0.320 120.868 120.500 0.080 0.000 2.075 45 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 45 R C 2.422 178.769 176.300 0.077 0.000 1.126 45 R CA 1.217 57.357 56.100 0.068 0.000 0.963 45 R CB -0.310 30.017 30.300 0.045 0.000 0.858 45 R HN 0.203 nan 8.270 nan 0.000 0.435 46 L N -0.661 120.616 121.223 0.090 0.000 2.046 46 L HA -0.225 4.114 4.340 -0.000 0.000 0.208 46 L C 2.394 179.333 176.870 0.115 0.000 1.077 46 L CA 1.319 56.215 54.840 0.093 0.000 0.747 46 L CB -0.504 41.611 42.059 0.093 0.000 0.896 46 L HN 0.182 nan 8.230 nan 0.000 0.432 47 Y N 0.862 121.177 120.300 0.026 0.000 2.181 47 Y HA -0.296 4.253 4.550 -0.001 0.000 0.288 47 Y C 2.551 178.458 175.900 0.012 0.000 1.146 47 Y CA 1.879 59.993 58.100 0.022 0.000 1.164 47 Y CB -0.073 38.395 38.460 0.014 0.000 0.982 47 Y HN 0.166 nan 8.280 nan 0.000 0.515 48 E N -0.449 119.805 120.200 0.090 0.000 2.160 48 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 48 E C 1.839 178.389 176.600 -0.082 0.000 0.991 48 E CA 0.987 57.389 56.400 0.003 0.000 0.810 48 E CB -0.230 29.503 29.700 0.054 0.000 0.742 48 E HN 0.531 nan 8.360 nan 0.000 0.466 49 A N -0.843 121.943 122.820 -0.057 0.000 2.275 49 A HA 0.345 4.665 4.320 -0.000 0.000 0.212 49 A C 1.433 178.948 177.584 -0.115 0.000 1.201 49 A CA 0.704 52.698 52.037 -0.072 0.000 0.843 49 A CB 0.148 19.144 19.000 -0.006 0.000 0.873 49 A HN 0.336 nan 8.150 nan 0.000 0.492 50 G N -1.673 107.046 108.800 -0.135 0.000 2.134 50 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.209 50 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.209 50 G C 0.285 175.273 174.900 0.147 0.000 0.993 50 G CA -0.020 45.023 45.100 -0.096 0.000 0.669 50 G HN 1.017 nan 8.290 nan 0.000 0.519 51 C N 0.764 120.121 119.300 0.096 0.000 2.629 51 C HA 0.579 5.039 4.460 -0.000 0.000 0.410 51 C C 1.736 176.781 174.990 0.092 0.000 1.339 51 C CA 0.606 59.692 59.018 0.113 0.000 1.810 51 C CB 0.014 27.816 27.740 0.102 0.000 2.549 51 C HN 0.589 nan 8.230 nan 0.000 0.589 52 E N 3.158 123.407 120.200 0.082 0.000 2.290 52 E HA 0.272 4.622 4.350 -0.000 0.000 0.197 52 E C -0.221 176.420 176.600 0.069 0.000 0.948 52 E CA 0.614 57.059 56.400 0.075 0.000 0.895 52 E CB 0.393 30.124 29.700 0.053 0.000 0.865 52 E HN 0.706 nan 8.360 nan 0.000 0.486 53 I N 0.805 121.409 120.570 0.058 0.000 2.686 53 I HA 0.284 4.454 4.170 -0.000 0.000 0.295 53 I C -1.265 174.886 176.117 0.057 0.000 1.114 53 I CA -1.014 60.314 61.300 0.047 0.000 1.038 53 I CB 2.924 40.948 38.000 0.039 0.000 1.238 53 I HN -0.205 nan 8.210 nan 0.000 0.420 54 V N 6.248 126.194 119.914 0.054 0.000 2.540 54 V HA 0.543 4.663 4.120 -0.000 0.000 0.302 54 V C -0.586 175.536 176.094 0.047 0.000 1.035 54 V CA -0.506 61.828 62.300 0.055 0.000 0.873 54 V CB 2.081 33.940 31.823 0.060 0.000 0.992 54 V HN 0.783 nan 8.190 nan 0.000 0.428 55 R N 4.569 125.091 120.500 0.036 0.000 2.312 55 R HA 0.738 5.078 4.340 -0.000 0.000 0.311 55 R C -1.680 174.634 176.300 0.025 0.000 1.004 55 R CA -0.360 55.753 56.100 0.021 0.000 0.902 55 R CB 1.718 32.019 30.300 0.002 0.000 1.073 55 R HN 0.589 nan 8.270 nan 0.000 0.457 56 V N 4.011 123.940 119.914 0.025 0.000 2.487 56 V HA 0.473 4.593 4.120 -0.000 0.000 0.298 56 V C -0.143 175.967 176.094 0.027 0.000 1.028 56 V CA -0.834 61.483 62.300 0.028 0.000 0.860 56 V CB 1.602 33.446 31.823 0.035 0.000 0.991 56 V HN 1.011 nan 8.190 nan 0.000 0.427 57 A N 3.948 126.784 122.820 0.027 0.000 2.425 57 A HA 0.574 4.894 4.320 -0.000 0.000 0.249 57 A C -0.025 177.588 177.584 0.049 0.000 1.084 57 A CA -0.012 52.044 52.037 0.032 0.000 0.781 57 A CB 0.974 19.986 19.000 0.019 0.000 1.019 57 A HN 1.396 nan 8.150 nan 0.000 0.490 58 V N 5.184 125.133 119.914 0.060 0.000 2.546 58 V HA 0.326 4.446 4.120 -0.000 0.000 0.260 58 V C -2.005 174.153 176.094 0.107 0.000 0.933 58 V CA -0.841 61.526 62.300 0.112 0.000 0.994 58 V CB 1.513 33.416 31.823 0.133 0.000 1.160 58 V HN 0.807 nan 8.190 nan 0.000 0.523 59 P HA 0.125 nan 4.420 nan 0.000 0.227 59 P C 0.173 177.240 177.300 -0.389 0.000 1.161 59 P CA 0.843 63.761 63.100 -0.303 0.000 0.788 59 P CB 0.397 31.808 31.700 -0.481 0.000 0.822 60 H N -2.200 117.046 119.070 0.294 0.000 2.894 60 H HA 0.285 4.841 4.556 -0.000 0.000 0.368 60 H C 1.314 176.845 175.328 0.338 0.000 1.181 60 H CA -0.927 55.319 56.048 0.330 0.000 1.146 60 H CB 1.851 31.719 29.762 0.177 0.000 1.839 60 H HN -0.327 nan 8.280 nan 0.000 0.557 61 K N 0.963 121.595 120.400 0.387 0.000 2.071 61 K HA -0.323 3.997 4.320 -0.000 0.000 0.217 61 K C 0.855 177.511 176.600 0.094 0.000 1.054 61 K CA 2.478 58.846 56.287 0.134 0.000 0.937 61 K CB -0.070 32.490 32.500 0.101 0.000 0.719 61 K HN 0.627 nan 8.250 nan 0.000 0.454 62 E N 0.756 121.026 120.200 0.117 0.000 2.204 62 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 62 E C 1.727 178.423 176.600 0.161 0.000 0.990 62 E CA 1.488 57.939 56.400 0.084 0.000 0.821 62 E CB -0.048 29.634 29.700 -0.031 0.000 0.750 62 E HN 0.442 nan 8.360 nan 0.000 0.477 63 D N -0.143 120.387 120.400 0.217 0.000 2.149 63 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 63 D C 1.896 178.260 176.300 0.107 0.000 0.972 63 D CA 0.940 55.054 54.000 0.190 0.000 0.835 63 D CB 0.073 40.998 40.800 0.208 0.000 0.966 63 D HN 0.106 nan 8.370 nan 0.000 0.476 64 V N 1.578 121.532 119.914 0.067 0.000 2.515 64 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 64 V C 2.087 178.178 176.094 -0.006 0.000 1.058 64 V CA 1.480 63.772 62.300 -0.013 0.000 1.064 64 V CB -0.591 31.147 31.823 -0.142 0.000 0.675 64 V HN 0.143 nan 8.190 nan 0.000 0.461 65 E N 0.401 120.609 120.200 0.014 0.000 2.347 65 E HA 0.010 4.359 4.350 -0.000 0.000 0.196 65 E C 2.107 178.725 176.600 0.029 0.000 1.008 65 E CA 0.924 57.332 56.400 0.014 0.000 0.852 65 E CB -0.139 29.571 29.700 0.017 0.000 0.783 65 E HN 0.627 nan 8.360 nan 0.000 0.505 66 A N 0.354 123.203 122.820 0.049 0.000 2.095 66 A HA 0.032 4.352 4.320 -0.000 0.000 0.212 66 A C 1.890 179.494 177.584 0.034 0.000 1.162 66 A CA 0.050 52.118 52.037 0.051 0.000 0.753 66 A CB 0.017 19.064 19.000 0.078 0.000 0.840 66 A HN 0.117 nan 8.150 nan 0.000 0.468 67 L N 0.323 121.562 121.223 0.027 0.000 2.083 67 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 67 L C 2.265 179.139 176.870 0.006 0.000 1.083 67 L CA 2.200 57.051 54.840 0.018 0.000 0.752 67 L CB -0.494 41.571 42.059 0.010 0.000 0.899 67 L HN 0.597 nan 8.230 nan 0.000 0.433 68 E N -0.651 119.548 120.200 -0.001 0.000 2.058 68 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 68 E C 2.082 178.683 176.600 0.002 0.000 0.997 68 E CA 1.577 57.972 56.400 -0.007 0.000 0.801 68 E CB -0.018 29.676 29.700 -0.009 0.000 0.746 68 E HN 0.599 nan 8.360 nan 0.000 0.450 69 E N 0.132 120.338 120.200 0.009 0.000 2.106 69 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 69 E C 2.166 178.775 176.600 0.016 0.000 0.984 69 E CA 0.869 57.276 56.400 0.012 0.000 0.806 69 E CB -0.029 29.679 29.700 0.014 0.000 0.750 69 E HN 0.313 nan 8.360 nan 0.000 0.458 70 I N 0.694 121.277 120.570 0.021 0.000 2.179 70 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 70 I C 2.558 178.700 176.117 0.042 0.000 1.088 70 I CA 1.144 62.461 61.300 0.028 0.000 1.357 70 I CB -0.332 37.687 38.000 0.032 0.000 1.051 70 I HN 0.171 nan 8.210 nan 0.000 0.409 71 V N -1.285 118.655 119.914 0.044 0.000 2.427 71 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 71 V C 2.206 178.350 176.094 0.083 0.000 1.051 71 V CA 1.530 63.879 62.300 0.083 0.000 1.048 71 V CB -0.881 30.943 31.823 0.001 0.000 0.666 71 V HN 0.346 nan 8.190 nan 0.000 0.456 72 K N 0.397 120.820 120.400 0.038 0.000 2.217 72 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 72 K C 1.927 178.539 176.600 0.019 0.000 1.051 72 K CA 1.339 57.643 56.287 0.029 0.000 0.952 72 K CB -0.095 32.413 32.500 0.013 0.000 0.736 72 K HN 0.498 nan 8.250 nan 0.000 0.453 73 K N 0.189 120.597 120.400 0.014 0.000 2.358 73 K HA 0.094 4.414 4.320 -0.000 0.000 0.200 73 K C 0.193 176.781 176.600 -0.020 0.000 1.030 73 K CA -0.153 56.130 56.287 -0.006 0.000 1.097 73 K CB 1.150 33.648 32.500 -0.005 0.000 0.862 73 K HN -0.130 nan 8.250 nan 0.000 0.534 74 S N 2.581 118.281 115.700 -0.001 0.000 2.474 74 S HA 0.158 4.628 4.470 -0.000 0.000 0.276 74 S C -1.689 172.869 174.600 -0.069 0.000 1.227 74 S CA -1.528 56.662 58.200 -0.017 0.000 1.050 74 S CB 0.685 63.905 63.200 0.033 0.000 0.939 74 S HN 0.048 nan 8.310 nan 0.000 0.490 75 P HA 0.112 nan 4.420 nan 0.000 0.247 75 P C -0.228 176.977 177.300 -0.158 0.000 1.225 75 P CA 0.443 63.356 63.100 -0.312 0.000 0.768 75 P CB 0.041 31.267 31.700 -0.789 0.000 1.020 76 M N -0.257 119.310 119.600 -0.054 0.000 2.572 76 M HA 0.460 4.940 4.480 -0.000 0.000 0.299 76 M C -2.779 173.458 176.300 -0.106 0.000 1.205 76 M CA -2.699 52.600 55.300 -0.001 0.000 0.876 76 M CB 2.963 35.606 32.600 0.072 0.000 1.728 76 M HN -0.410 nan 8.290 nan 0.000 0.458 77 P HA 0.157 nan 4.420 nan 0.000 0.271 77 P C -1.295 175.988 177.300 -0.028 0.000 1.218 77 P CA -0.313 62.550 63.100 -0.395 0.000 0.780 77 P CB 0.517 32.037 31.700 -0.301 0.000 0.901 78 V N 4.721 124.770 119.914 0.225 0.000 2.448 78 V HA 0.309 4.429 4.120 -0.000 0.000 0.295 78 V C 0.211 176.402 176.094 0.161 0.000 1.025 78 V CA -0.501 61.912 62.300 0.187 0.000 0.859 78 V CB 1.514 33.449 31.823 0.187 0.000 0.988 78 V HN 0.353 nan 8.190 nan 0.000 0.431 79 I N 4.082 124.702 120.570 0.085 0.000 2.331 79 I HA 0.577 4.747 4.170 -0.000 0.000 0.292 79 I C 0.684 176.816 176.117 0.025 0.000 0.998 79 I CA 0.129 61.458 61.300 0.048 0.000 1.267 79 I CB 1.636 39.645 38.000 0.016 0.000 1.386 79 I HN 0.718 nan 8.210 nan 0.000 0.476 80 A N 4.527 127.354 122.820 0.011 0.000 2.362 80 A HA 0.345 4.665 4.320 -0.000 0.000 0.276 80 A C -0.328 177.238 177.584 -0.030 0.000 1.153 80 A CA -0.365 51.673 52.037 0.001 0.000 0.813 80 A CB -0.029 18.971 19.000 -0.000 0.000 1.081 80 A HN 0.658 nan 8.150 nan 0.000 0.507 81 D N 2.942 123.328 120.400 -0.022 0.000 2.380 81 D HA 0.398 5.038 4.640 -0.000 0.000 0.230 81 D C -0.158 176.103 176.300 -0.065 0.000 1.154 81 D CA -0.101 53.866 54.000 -0.055 0.000 0.859 81 D CB 0.209 41.011 40.800 0.004 0.000 1.045 81 D HN 0.264 nan 8.370 nan 0.000 0.495 82 I N 3.505 123.956 120.570 -0.197 0.000 2.525 82 I HA 0.258 4.428 4.170 -0.000 0.000 0.301 82 I C 0.453 176.266 176.117 -0.506 0.000 0.992 82 I CA -0.508 60.660 61.300 -0.220 0.000 1.162 82 I CB 1.574 39.467 38.000 -0.179 0.000 1.332 82 I HN 0.598 nan 8.210 nan 0.000 0.458 83 H N 2.200 121.016 119.070 -0.423 0.000 2.602 83 H HA 0.283 4.839 4.556 -0.000 0.000 0.222 83 H C 0.651 175.490 175.328 -0.815 0.000 0.886 83 H CA 0.627 56.224 56.048 -0.752 0.000 1.008 83 H CB 0.693 29.766 29.762 -1.148 0.000 1.380 83 H HN 0.510 nan 8.280 nan 0.000 0.417 84 F N -0.541 119.375 119.950 -0.056 0.000 2.640 84 F HA 0.504 5.031 4.527 -0.000 0.000 0.285 84 F C 0.839 176.591 175.800 -0.080 0.000 1.031 84 F CA 0.017 57.974 58.000 -0.071 0.000 1.240 84 F CB 0.821 39.769 39.000 -0.087 0.000 1.011 84 F HN -0.024 nan 8.300 nan 0.000 0.656 85 A N 1.393 124.233 122.820 0.032 0.000 2.249 85 A HA 0.475 4.795 4.320 -0.000 0.000 0.314 85 A C -1.945 175.693 177.584 0.089 0.000 1.290 85 A CA -1.387 50.691 52.037 0.069 0.000 0.893 85 A CB 0.202 19.250 19.000 0.079 0.000 1.165 85 A HN -0.024 nan 8.150 nan 0.000 0.530 86 P HA -0.204 nan 4.420 nan 0.000 0.217 86 P C 1.748 179.120 177.300 0.120 0.000 1.148 86 P CA 2.032 65.149 63.100 0.028 0.000 0.828 86 P CB 0.153 31.910 31.700 0.094 0.000 0.783 87 S N -2.085 113.790 115.700 0.291 0.000 2.382 87 S HA -0.228 4.242 4.470 -0.000 0.000 0.228 87 S C 1.965 176.734 174.600 0.281 0.000 1.027 87 S CA 1.022 59.445 58.200 0.372 0.000 0.991 87 S CB -1.873 61.489 63.200 0.271 0.000 0.823 87 S HN 0.188 nan 8.310 nan 0.000 0.469 88 Y N 2.183 122.516 120.300 0.055 0.000 2.224 88 Y HA -0.068 4.481 4.550 -0.000 0.000 0.289 88 Y C 2.987 178.864 175.900 -0.039 0.000 1.146 88 Y CA 0.698 58.808 58.100 0.017 0.000 1.182 88 Y CB -0.551 37.912 38.460 0.005 0.000 0.983 88 Y HN 0.412 nan 8.280 nan 0.000 0.524 89 A N 0.064 122.895 122.820 0.019 0.000 1.877 89 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 89 A C 1.961 179.435 177.584 -0.183 0.000 1.186 89 A CA 1.606 53.540 52.037 -0.171 0.000 0.620 89 A CB -1.263 17.514 19.000 -0.371 0.000 0.822 89 A HN 0.474 nan 8.150 nan 0.000 0.443 90 F N -0.133 119.804 119.950 -0.023 0.000 2.102 90 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 90 F C 2.180 177.949 175.800 -0.053 0.000 1.105 90 F CA 1.224 59.196 58.000 -0.046 0.000 1.239 90 F CB -0.379 38.593 39.000 -0.045 0.000 0.991 90 F HN 0.093 nan 8.300 nan 0.000 0.474 91 L N -0.969 120.328 121.223 0.124 0.000 2.083 91 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 91 L C 2.471 179.330 176.870 -0.019 0.000 1.083 91 L CA 1.028 55.873 54.840 0.008 0.000 0.752 91 L CB -0.711 41.290 42.059 -0.096 0.000 0.899 91 L HN 0.058 nan 8.230 nan 0.000 0.433 92 S N -0.449 115.241 115.700 -0.017 0.000 2.368 92 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 92 S C 2.000 176.584 174.600 -0.026 0.000 1.030 92 S CA 1.388 59.576 58.200 -0.021 0.000 0.999 92 S CB -0.179 63.015 63.200 -0.010 0.000 0.844 92 S HN 0.317 nan 8.310 nan 0.000 0.459 93 M N 0.901 120.489 119.600 -0.020 0.000 2.159 93 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 93 M C 2.320 178.609 176.300 -0.019 0.000 1.063 93 M CA 1.157 56.443 55.300 -0.023 0.000 1.110 93 M CB -0.344 32.249 32.600 -0.012 0.000 1.374 93 M HN 0.217 nan 8.290 nan 0.000 0.411 94 E N 0.742 120.941 120.200 -0.001 0.000 2.268 94 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 94 E C 1.350 177.934 176.600 -0.027 0.000 0.995 94 E CA 1.111 57.506 56.400 -0.009 0.000 0.836 94 E CB 0.134 29.832 29.700 -0.002 0.000 0.763 94 E HN 0.170 nan 8.360 nan 0.000 0.491 95 K N -0.840 119.540 120.400 -0.033 0.000 2.525 95 K HA 0.031 4.351 4.320 -0.000 0.000 0.192 95 K C 1.007 177.571 176.600 -0.060 0.000 1.029 95 K CA 0.745 57.008 56.287 -0.039 0.000 1.029 95 K CB 0.046 32.527 32.500 -0.033 0.000 0.814 95 K HN 0.279 nan 8.250 nan 0.000 0.503 96 G N -0.794 107.955 108.800 -0.084 0.000 2.184 96 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.206 96 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.206 96 G C -0.003 174.729 174.900 -0.280 0.000 0.995 96 G CA -0.039 44.974 45.100 -0.145 0.000 0.651 96 G HN 0.113 nan 8.290 nan 0.000 0.511 97 V N 2.576 122.372 119.914 -0.196 0.000 2.720 97 V HA 0.094 4.214 4.120 -0.000 0.000 0.307 97 V C 1.852 177.816 176.094 -0.216 0.000 1.071 97 V CA 0.693 62.877 62.300 -0.194 0.000 1.199 97 V CB 0.621 32.408 31.823 -0.061 0.000 0.900 97 V HN 0.466 nan 8.190 nan 0.000 0.494 98 H N 3.706 122.791 119.070 0.024 0.000 2.512 98 H HA 0.228 4.784 4.556 -0.000 0.000 0.279 98 H C 0.857 176.210 175.328 0.042 0.000 0.999 98 H CA 0.847 56.916 56.048 0.034 0.000 1.283 98 H CB 0.632 30.415 29.762 0.035 0.000 1.421 98 H HN 0.676 nan 8.280 nan 0.000 0.554 99 G N 0.935 109.814 108.800 0.132 0.000 2.742 99 G HA2 0.497 4.457 3.960 -0.000 0.000 0.296 99 G HA3 0.497 4.457 3.960 -0.000 0.000 0.296 99 G C -1.006 173.915 174.900 0.036 0.000 1.436 99 G CA -0.745 44.409 45.100 0.090 0.000 0.928 99 G HN 0.190 nan 8.290 nan 0.000 0.520 100 I N -0.973 119.607 120.570 0.015 0.000 2.646 100 I HA 0.933 5.103 4.170 -0.000 0.000 0.299 100 I C -0.501 175.586 176.117 -0.050 0.000 1.036 100 I CA -1.558 59.720 61.300 -0.036 0.000 1.074 100 I CB 2.564 40.518 38.000 -0.077 0.000 1.258 100 I HN 0.594 nan 8.210 nan 0.000 0.430 101 R N 6.308 126.746 120.500 -0.103 0.000 2.480 101 R HA 0.837 5.177 4.340 -0.000 0.000 0.306 101 R C -1.251 174.911 176.300 -0.230 0.000 0.958 101 R CA -0.568 55.443 56.100 -0.148 0.000 0.861 101 R CB 1.476 31.677 30.300 -0.165 0.000 1.171 101 R HN 0.912 nan 8.270 nan 0.000 0.445 102 I N -0.638 119.791 120.570 -0.235 0.000 2.892 102 I HA 0.566 4.736 4.170 -0.000 0.000 0.306 102 I C -0.912 175.014 176.117 -0.320 0.000 1.078 102 I CA -1.397 59.721 61.300 -0.302 0.000 1.032 102 I CB 2.698 40.545 38.000 -0.254 0.000 1.229 102 I HN 0.448 nan 8.210 nan 0.000 0.435 103 N N 4.762 123.256 118.700 -0.344 0.000 2.801 103 N HA 0.268 5.008 4.740 -0.000 0.000 0.235 103 N C -1.940 173.375 175.510 -0.325 0.000 1.069 103 N CA -1.720 51.152 53.050 -0.297 0.000 0.946 103 N CB 0.987 39.343 38.487 -0.217 0.000 1.212 103 N HN 0.518 nan 8.380 nan 0.000 0.509 104 P HA -0.133 nan 4.420 nan 0.000 0.220 104 P C 1.349 178.378 177.300 -0.453 0.000 1.144 104 P CA 0.915 63.561 63.100 -0.757 0.000 0.800 104 P CB 0.329 31.037 31.700 -1.655 0.000 0.772 105 G N 1.049 109.738 108.800 -0.186 0.000 2.422 105 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 105 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 105 G C 1.030 176.022 174.900 0.153 0.000 1.146 105 G CA 0.853 46.085 45.100 0.220 0.000 0.769 105 G HN 0.421 nan 8.290 nan 0.000 0.547 106 N N -0.754 117.976 118.700 0.050 0.000 2.160 106 N HA 0.169 4.909 4.740 -0.000 0.000 0.226 106 N C 1.204 176.744 175.510 0.049 0.000 1.256 106 N CA -0.379 52.715 53.050 0.073 0.000 0.890 106 N CB 0.147 38.690 38.487 0.093 0.000 1.116 106 N HN 0.193 nan 8.380 nan 0.000 0.517 107 I N 0.150 120.710 120.570 -0.017 0.000 2.493 107 I HA 0.197 4.367 4.170 -0.000 0.000 0.254 107 I C 0.940 177.073 176.117 0.026 0.000 1.160 107 I CA 1.028 62.307 61.300 -0.035 0.000 1.445 107 I CB -0.317 37.608 38.000 -0.124 0.000 1.086 107 I HN 0.380 nan 8.210 nan 0.000 0.433 108 G N -0.986 107.850 108.800 0.059 0.000 2.367 108 G HA2 0.089 4.049 3.960 -0.000 0.000 0.272 108 G HA3 0.089 4.049 3.960 -0.000 0.000 0.272 108 G C -1.140 173.832 174.900 0.120 0.000 1.271 108 G CA -0.879 44.272 45.100 0.084 0.000 0.893 108 G HN 0.054 nan 8.290 nan 0.000 0.485 109 K N 0.627 121.094 120.400 0.112 0.000 2.414 109 K HA 0.165 4.485 4.320 -0.000 0.000 0.272 109 K C 1.289 178.001 176.600 0.187 0.000 0.993 109 K CA 0.354 56.722 56.287 0.134 0.000 0.964 109 K CB 1.489 34.046 32.500 0.095 0.000 0.925 109 K HN 0.687 nan 8.250 nan 0.000 0.487 110 E N 2.621 122.979 120.200 0.263 0.000 2.130 110 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 110 E C 1.255 178.012 176.600 0.261 0.000 0.998 110 E CA 1.629 58.274 56.400 0.408 0.000 0.806 110 E CB 0.240 30.162 29.700 0.371 0.000 0.738 110 E HN 0.601 nan 8.360 nan 0.000 0.459 111 E N 0.476 120.748 120.200 0.120 0.000 2.204 111 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 111 E C 2.176 178.730 176.600 -0.076 0.000 0.989 111 E CA 0.908 57.296 56.400 -0.021 0.000 0.824 111 E CB -0.421 29.276 29.700 -0.004 0.000 0.756 111 E HN 0.492 nan 8.360 nan 0.000 0.477 112 I N 1.290 121.861 120.570 0.002 0.000 2.406 112 I HA -0.177 3.993 4.170 -0.000 0.000 0.249 112 I C 2.450 178.538 176.117 -0.049 0.000 1.122 112 I CA 0.490 61.797 61.300 0.011 0.000 1.431 112 I CB -0.224 37.812 38.000 0.059 0.000 1.087 112 I HN -0.104 nan 8.210 nan 0.000 0.424 113 V N 1.028 120.921 119.914 -0.034 0.000 2.407 113 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 113 V C 2.645 178.578 176.094 -0.268 0.000 1.055 113 V CA 1.871 64.130 62.300 -0.068 0.000 1.049 113 V CB -0.908 31.004 31.823 0.149 0.000 0.662 113 V HN 0.422 nan 8.190 nan 0.000 0.455 114 R N 0.183 120.338 120.500 -0.575 0.000 2.083 114 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 114 R C 2.363 178.306 176.300 -0.596 0.000 1.137 114 R CA 2.115 57.521 56.100 -1.157 0.000 0.951 114 R CB -0.207 29.185 30.300 -1.513 0.000 0.851 114 R HN 0.646 nan 8.270 nan 0.000 0.434 115 E N 0.185 120.191 120.200 -0.323 0.000 2.077 115 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 115 E C 2.112 178.710 176.600 -0.003 0.000 0.989 115 E CA 1.467 57.811 56.400 -0.094 0.000 0.800 115 E CB -0.161 29.583 29.700 0.074 0.000 0.746 115 E HN 0.406 nan 8.360 nan 0.000 0.452 116 I N 0.725 121.199 120.570 -0.159 0.000 2.151 116 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 116 I C 2.403 178.278 176.117 -0.402 0.000 1.080 116 I CA 0.957 61.990 61.300 -0.444 0.000 1.339 116 I CB -0.221 37.467 38.000 -0.519 0.000 1.039 116 I HN 0.001 nan 8.210 nan 0.000 0.409 117 V N 0.507 120.129 119.914 -0.487 0.000 2.427 117 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 117 V C 2.298 177.988 176.094 -0.673 0.000 1.051 117 V CA 1.843 63.688 62.300 -0.758 0.000 1.048 117 V CB -0.521 30.799 31.823 -0.838 0.000 0.666 117 V HN 0.434 nan 8.190 nan 0.000 0.456 118 E N -0.453 119.510 120.200 -0.394 0.000 2.152 118 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 118 E C 2.183 178.696 176.600 -0.145 0.000 0.983 118 E CA 1.066 57.326 56.400 -0.233 0.000 0.818 118 E CB -0.014 29.576 29.700 -0.183 0.000 0.758 118 E HN 0.514 nan 8.360 nan 0.000 0.467 119 E N 1.172 121.315 120.200 -0.096 0.000 2.072 119 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 119 E C 1.860 178.423 176.600 -0.061 0.000 0.985 119 E CA 1.311 57.709 56.400 -0.002 0.000 0.801 119 E CB -0.209 29.613 29.700 0.205 0.000 0.750 119 E HN 0.206 nan 8.360 nan 0.000 0.452 120 A N 0.802 123.516 122.820 -0.176 0.000 1.972 120 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 120 A C 2.166 179.723 177.584 -0.045 0.000 1.169 120 A CA 1.850 53.795 52.037 -0.154 0.000 0.635 120 A CB -0.546 18.279 19.000 -0.290 0.000 0.810 120 A HN 0.240 nan 8.150 nan 0.000 0.446 121 K N -0.514 119.822 120.400 -0.106 0.000 2.097 121 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 121 K C 2.221 178.880 176.600 0.099 0.000 1.050 121 K CA 1.082 57.448 56.287 0.131 0.000 0.938 121 K CB -0.124 32.458 32.500 0.137 0.000 0.718 121 K HN 0.438 nan 8.250 nan 0.000 0.442 122 R N -0.170 120.351 120.500 0.034 0.000 2.115 122 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 122 R C 1.850 178.173 176.300 0.038 0.000 1.100 122 R CA 1.069 57.188 56.100 0.033 0.000 0.980 122 R CB 0.038 30.345 30.300 0.011 0.000 0.875 122 R HN 0.131 nan 8.270 nan 0.000 0.445 123 R N -0.509 120.013 120.500 0.038 0.000 2.362 123 R HA 0.131 4.471 4.340 -0.000 0.000 0.227 123 R C 0.593 176.928 176.300 0.057 0.000 0.905 123 R CA 0.440 56.561 56.100 0.035 0.000 1.067 123 R CB 0.918 31.229 30.300 0.018 0.000 1.078 123 R HN 0.252 nan 8.270 nan 0.000 0.516 124 G N 2.072 110.927 108.800 0.093 0.000 2.295 124 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.287 124 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.287 124 G C -0.140 174.837 174.900 0.129 0.000 1.055 124 G CA 0.572 45.746 45.100 0.123 0.000 0.922 124 G HN 0.282 nan 8.290 nan 0.000 0.503 125 V N -0.465 119.530 119.914 0.135 0.000 2.398 125 V HA 0.881 5.001 4.120 -0.000 0.000 0.286 125 V C 0.631 176.853 176.094 0.213 0.000 1.026 125 V CA -0.038 62.340 62.300 0.131 0.000 0.868 125 V CB 1.293 33.151 31.823 0.058 0.000 0.982 125 V HN 1.697 nan 8.190 nan 0.000 0.443 126 A N 5.769 128.713 122.820 0.206 0.000 2.425 126 A HA 0.649 4.969 4.320 -0.000 0.000 0.242 126 A C -0.169 177.566 177.584 0.252 0.000 1.077 126 A CA -0.158 52.031 52.037 0.252 0.000 0.781 126 A CB 0.609 19.707 19.000 0.164 0.000 1.020 126 A HN 1.332 nan 8.150 nan 0.000 0.494 127 V N 2.437 122.570 119.914 0.365 0.000 2.628 127 V HA 0.516 4.636 4.120 -0.000 0.000 0.306 127 V C 0.274 176.516 176.094 0.246 0.000 1.045 127 V CA -0.758 61.724 62.300 0.303 0.000 0.905 127 V CB 1.674 33.767 31.823 0.451 0.000 0.997 127 V HN 0.929 nan 8.190 nan 0.000 0.436 128 R N 3.995 124.554 120.500 0.098 0.000 2.310 128 R HA 0.548 4.888 4.340 -0.000 0.000 0.324 128 R C -1.021 175.248 176.300 -0.052 0.000 0.955 128 R CA -0.610 55.501 56.100 0.019 0.000 0.830 128 R CB 0.993 31.246 30.300 -0.080 0.000 1.154 128 R HN 0.714 nan 8.270 nan 0.000 0.458 129 I N 3.753 124.276 120.570 -0.078 0.000 2.421 129 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 129 I C 0.926 176.916 176.117 -0.211 0.000 1.089 129 I CA 0.062 61.231 61.300 -0.218 0.000 1.354 129 I CB 1.270 39.065 38.000 -0.343 0.000 1.413 129 I HN 0.639 nan 8.210 nan 0.000 0.513 130 G N 6.020 114.684 108.800 -0.226 0.000 2.335 130 G HA2 0.499 4.459 3.960 -0.000 0.000 0.314 130 G HA3 0.499 4.459 3.960 -0.000 0.000 0.314 130 G C -0.962 173.835 174.900 -0.171 0.000 1.129 130 G CA -0.347 44.640 45.100 -0.188 0.000 0.912 130 G HN 0.440 nan 8.290 nan 0.000 0.443 131 V N 3.493 123.331 119.914 -0.128 0.000 2.588 131 V HA 0.861 4.981 4.120 -0.000 0.000 0.304 131 V C -1.323 174.740 176.094 -0.051 0.000 1.042 131 V CA -0.904 61.352 62.300 -0.074 0.000 0.877 131 V CB 1.695 33.495 31.823 -0.037 0.000 0.996 131 V HN 1.026 nan 8.190 nan 0.000 0.425 132 N N 3.131 121.817 118.700 -0.022 0.000 2.934 132 N HA 0.326 5.066 4.740 -0.000 0.000 0.253 132 N C 0.699 176.215 175.510 0.010 0.000 1.466 132 N CA -0.124 52.921 53.050 -0.009 0.000 0.858 132 N CB 1.136 39.620 38.487 -0.005 0.000 1.459 132 N HN 0.665 nan 8.380 nan 0.000 0.532 133 S N -1.300 114.410 115.700 0.017 0.000 2.380 133 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 133 S C 1.804 176.430 174.600 0.043 0.000 1.043 133 S CA 1.553 59.772 58.200 0.031 0.000 1.038 133 S CB -1.435 61.790 63.200 0.042 0.000 0.872 133 S HN 0.872 nan 8.310 nan 0.000 0.456 134 G N 1.083 109.908 108.800 0.042 0.000 2.509 134 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.218 134 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.218 134 G C 1.473 176.409 174.900 0.059 0.000 1.124 134 G CA 0.873 46.005 45.100 0.053 0.000 0.776 134 G HN 0.842 nan 8.290 nan 0.000 0.547 135 S N -0.854 114.876 115.700 0.050 0.000 2.539 135 S HA 0.339 4.809 4.470 -0.000 0.000 0.221 135 S C 0.751 175.409 174.600 0.097 0.000 0.987 135 S CA -0.545 57.691 58.200 0.061 0.000 0.929 135 S CB 0.089 63.301 63.200 0.020 0.000 0.832 135 S HN 0.138 nan 8.310 nan 0.000 0.492 136 L N 2.846 124.116 121.223 0.079 0.000 2.462 136 L HA 0.233 4.573 4.340 -0.000 0.000 0.272 136 L C -0.091 176.837 176.870 0.096 0.000 1.166 136 L CA -0.125 54.765 54.840 0.082 0.000 0.880 136 L CB 0.546 42.633 42.059 0.047 0.000 1.142 136 L HN 0.276 nan 8.230 nan 0.000 0.473 137 E N 3.439 123.705 120.200 0.110 0.000 2.418 137 E HA -0.057 4.293 4.350 -0.000 0.000 0.261 137 E C 0.719 177.363 176.600 0.073 0.000 1.070 137 E CA 0.104 56.563 56.400 0.099 0.000 0.931 137 E CB 0.586 30.333 29.700 0.078 0.000 0.954 137 E HN 0.367 nan 8.360 nan 0.000 0.439 138 K N 1.928 122.368 120.400 0.066 0.000 2.103 138 K HA -0.264 4.056 4.320 -0.000 0.000 0.207 138 K C 1.366 177.994 176.600 0.046 0.000 1.048 138 K CA 2.096 58.416 56.287 0.055 0.000 0.930 138 K CB -0.027 32.503 32.500 0.050 0.000 0.716 138 K HN 0.676 nan 8.250 nan 0.000 0.444 139 D N -0.060 120.362 120.400 0.035 0.000 2.178 139 D HA -0.164 4.476 4.640 -0.000 0.000 0.202 139 D C 1.854 178.175 176.300 0.035 0.000 0.974 139 D CA 0.979 54.992 54.000 0.022 0.000 0.841 139 D CB -0.027 40.775 40.800 0.002 0.000 0.953 139 D HN 0.258 nan 8.370 nan 0.000 0.478 140 L N -0.320 120.940 121.223 0.062 0.000 2.270 140 L HA 0.120 4.460 4.340 -0.000 0.000 0.210 140 L C 2.343 179.312 176.870 0.165 0.000 1.104 140 L CA 0.126 55.045 54.840 0.132 0.000 0.804 140 L CB -0.143 41.992 42.059 0.128 0.000 0.937 140 L HN 0.139 nan 8.230 nan 0.000 0.450 141 L N -0.322 120.961 121.223 0.101 0.000 2.141 141 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 141 L C 2.465 179.385 176.870 0.082 0.000 1.094 141 L CA 0.932 55.828 54.840 0.093 0.000 0.763 141 L CB -0.144 41.961 42.059 0.076 0.000 0.908 141 L HN 0.202 nan 8.230 nan 0.000 0.437 142 E N 0.140 120.373 120.200 0.055 0.000 2.107 142 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 142 E C 2.117 178.714 176.600 -0.005 0.000 0.982 142 E CA 0.976 57.392 56.400 0.028 0.000 0.809 142 E CB 0.092 29.802 29.700 0.015 0.000 0.756 142 E HN 0.192 nan 8.360 nan 0.000 0.459 143 K N -1.063 119.319 120.400 -0.030 0.000 2.057 143 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 143 K C 1.157 177.586 176.600 -0.285 0.000 1.050 143 K CA 1.248 57.429 56.287 -0.177 0.000 0.935 143 K CB -0.056 32.296 32.500 -0.247 0.000 0.715 143 K HN 0.224 nan 8.250 nan 0.000 0.439 144 Y N -1.080 119.181 120.300 -0.066 0.000 2.458 144 Y HA 0.182 4.732 4.550 0.000 0.000 0.254 144 Y C 1.599 177.434 175.900 -0.108 0.000 1.120 144 Y CA 0.385 58.408 58.100 -0.128 0.000 1.282 144 Y CB 1.199 39.528 38.460 -0.219 0.000 1.109 144 Y HN 0.394 nan 8.280 nan 0.000 0.526 145 G N 0.464 109.327 108.800 0.105 0.000 2.990 145 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.225 145 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.225 145 G C 0.044 175.078 174.900 0.224 0.000 1.304 145 G CA 0.664 45.859 45.100 0.159 0.000 0.816 145 G HN 0.482 nan 8.290 nan 0.000 0.528 146 Y N -0.956 119.405 120.300 0.102 0.000 2.634 146 Y HA 0.768 5.318 4.550 -0.000 0.000 0.340 146 Y C -2.869 173.065 175.900 0.056 0.000 1.058 146 Y CA -2.606 55.535 58.100 0.068 0.000 1.081 146 Y CB 0.900 39.390 38.460 0.050 0.000 1.295 146 Y HN 0.016 nan 8.280 nan 0.000 0.487 147 P HA 0.141 nan 4.420 nan 0.000 0.237 147 P C -0.492 176.751 177.300 -0.095 0.000 1.788 147 P CA -0.093 62.991 63.100 -0.027 0.000 1.061 147 P CB -0.158 31.575 31.700 0.056 0.000 1.967 148 S N 0.865 116.298 115.700 -0.446 0.000 2.608 148 S HA 0.401 4.871 4.470 -0.000 0.000 0.261 148 S C 1.700 176.156 174.600 -0.239 0.000 1.314 148 S CA -0.100 57.880 58.200 -0.367 0.000 0.992 148 S CB 0.762 63.603 63.200 -0.598 0.000 0.935 148 S HN 0.244 nan 8.310 nan 0.000 0.564 149 A N 1.423 124.168 122.820 -0.124 0.000 1.917 149 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 149 A C 2.257 179.739 177.584 -0.170 0.000 1.182 149 A CA 1.729 53.707 52.037 -0.099 0.000 0.633 149 A CB -1.041 17.939 19.000 -0.034 0.000 0.819 149 A HN 0.949 nan 8.150 nan 0.000 0.448 150 E N 0.350 120.399 120.200 -0.251 0.000 2.106 150 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 150 E C 2.136 178.355 176.600 -0.635 0.000 0.984 150 E CA 1.177 57.386 56.400 -0.319 0.000 0.806 150 E CB -0.853 28.739 29.700 -0.180 0.000 0.750 150 E HN 0.562 nan 8.360 nan 0.000 0.458 151 A N 2.008 124.219 122.820 -1.015 0.000 1.902 151 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 151 A C 2.459 179.831 177.584 -0.353 0.000 1.181 151 A CA 1.176 52.650 52.037 -0.938 0.000 0.623 151 A CB -0.733 17.819 19.000 -0.746 0.000 0.818 151 A HN 0.193 nan 8.150 nan 0.000 0.443 152 L N -0.951 120.125 121.223 -0.246 0.000 2.056 152 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 152 L C 3.075 179.903 176.870 -0.071 0.000 1.078 152 L CA 0.952 55.723 54.840 -0.115 0.000 0.749 152 L CB -0.580 41.427 42.059 -0.088 0.000 0.901 152 L HN 0.417 nan 8.230 nan 0.000 0.433 153 A N 0.017 122.796 122.820 -0.068 0.000 1.873 153 A HA -0.256 4.064 4.320 -0.000 0.000 0.215 153 A C 2.271 179.905 177.584 0.084 0.000 1.186 153 A CA 1.809 53.868 52.037 0.038 0.000 0.616 153 A CB -0.564 18.466 19.000 0.050 0.000 0.823 153 A HN 0.444 nan 8.150 nan 0.000 0.442 154 E N -0.400 119.805 120.200 0.009 0.000 2.118 154 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 154 E C 2.169 178.791 176.600 0.037 0.000 0.992 154 E CA 1.250 57.674 56.400 0.039 0.000 0.804 154 E CB -0.153 29.584 29.700 0.061 0.000 0.741 154 E HN 0.551 nan 8.360 nan 0.000 0.458 155 S N -0.464 115.250 115.700 0.022 0.000 2.356 155 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 155 S C 1.993 176.678 174.600 0.142 0.000 1.032 155 S CA 1.336 59.568 58.200 0.053 0.000 1.005 155 S CB -0.321 62.928 63.200 0.082 0.000 0.867 155 S HN 0.458 nan 8.310 nan 0.000 0.449 156 A N 1.416 124.311 122.820 0.126 0.000 1.902 156 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 156 A C 2.090 179.864 177.584 0.316 0.000 1.181 156 A CA 1.374 53.479 52.037 0.114 0.000 0.623 156 A CB -0.817 18.075 19.000 -0.179 0.000 0.818 156 A HN 0.500 nan 8.150 nan 0.000 0.443 157 L N -0.360 121.075 121.223 0.354 0.000 2.012 157 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 157 L C 2.505 179.425 176.870 0.084 0.000 1.073 157 L CA 2.175 57.156 54.840 0.234 0.000 0.748 157 L CB -1.255 40.870 42.059 0.109 0.000 0.891 157 L HN 0.489 nan 8.230 nan 0.000 0.431 158 R N -1.642 118.857 120.500 -0.002 0.000 2.094 158 R HA -0.242 4.098 4.340 -0.000 0.000 0.239 158 R C 2.371 178.545 176.300 -0.211 0.000 1.137 158 R CA 2.241 58.246 56.100 -0.157 0.000 0.943 158 R CB -0.495 29.646 30.300 -0.266 0.000 0.850 158 R HN 0.347 nan 8.270 nan 0.000 0.433 159 W N -0.425 120.817 121.300 -0.097 0.000 2.355 159 W HA -0.160 4.500 4.660 0.000 0.000 0.309 159 W C 2.873 179.191 176.519 -0.334 0.000 1.206 159 W CA 1.274 58.500 57.345 -0.198 0.000 1.284 159 W CB -0.626 28.684 29.460 -0.250 0.000 1.145 159 W HN 0.165 nan 8.180 nan 0.000 0.502 160 S N 0.920 116.620 115.700 -0.000 0.000 2.365 160 S HA -0.294 4.176 4.470 -0.000 0.000 0.225 160 S C 1.772 176.397 174.600 0.041 0.000 1.039 160 S CA 2.074 60.274 58.200 0.001 0.000 1.033 160 S CB -0.560 62.838 63.200 0.330 0.000 0.887 160 S HN 0.538 nan 8.310 nan 0.000 0.447 161 E N 0.051 120.256 120.200 0.008 0.000 2.347 161 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 161 E C 1.969 178.491 176.600 -0.130 0.000 1.008 161 E CA 0.629 57.012 56.400 -0.029 0.000 0.852 161 E CB -0.154 29.518 29.700 -0.046 0.000 0.783 161 E HN 0.463 nan 8.360 nan 0.000 0.505 162 K N 0.084 120.345 120.400 -0.230 0.000 2.062 162 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 162 K C 1.798 177.973 176.600 -0.709 0.000 1.051 162 K CA 1.013 56.939 56.287 -0.602 0.000 0.941 162 K CB -0.195 31.874 32.500 -0.719 0.000 0.719 162 K HN 0.113 nan 8.250 nan 0.000 0.440 163 F N 2.441 122.095 119.950 -0.493 0.000 2.126 163 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 163 F C 2.403 178.226 175.800 0.039 0.000 1.096 163 F CA 1.213 59.117 58.000 -0.160 0.000 1.255 163 F CB -0.449 38.301 39.000 -0.416 0.000 0.997 163 F HN 0.026 nan 8.300 nan 0.000 0.479 164 E N 0.222 120.544 120.200 0.203 0.000 2.077 164 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 164 E C 2.241 178.911 176.600 0.116 0.000 0.989 164 E CA 0.947 57.458 56.400 0.185 0.000 0.800 164 E CB -0.501 29.281 29.700 0.137 0.000 0.746 164 E HN 0.380 nan 8.360 nan 0.000 0.452 165 K N -0.051 120.352 120.400 0.004 0.000 2.057 165 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 165 K C 1.649 178.345 176.600 0.161 0.000 1.049 165 K CA 1.103 57.394 56.287 0.007 0.000 0.931 165 K CB -0.051 32.373 32.500 -0.127 0.000 0.714 165 K HN 0.141 nan 8.250 nan 0.000 0.440 166 W N 0.284 121.647 121.300 0.105 0.000 2.961 166 W HA 0.155 4.815 4.660 -0.000 0.000 0.240 166 W C 1.164 177.741 176.519 0.097 0.000 1.305 166 W CA 1.038 58.425 57.345 0.070 0.000 1.465 166 W CB -0.763 28.704 29.460 0.012 0.000 1.135 166 W HN 0.495 nan 8.180 nan 0.000 0.688 167 G N -0.288 108.703 108.800 0.318 0.000 2.136 167 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.242 167 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.242 167 G C -0.326 174.766 174.900 0.320 0.000 0.989 167 G CA -0.203 45.050 45.100 0.255 0.000 0.682 167 G HN 0.154 nan 8.290 nan 0.000 0.522 168 F N 0.681 120.752 119.950 0.203 0.000 2.421 168 F HA 0.736 5.263 4.527 -0.000 0.000 0.337 168 F C 0.985 177.011 175.800 0.378 0.000 1.105 168 F CA 0.049 58.179 58.000 0.217 0.000 1.049 168 F CB 2.443 41.513 39.000 0.117 0.000 1.139 168 F HN -0.084 nan 8.300 nan 0.000 0.479 169 T N 3.303 117.615 114.554 -0.404 0.000 3.009 169 T HA 0.137 4.487 4.350 -0.000 0.000 0.267 169 T C 0.400 174.864 174.700 -0.392 0.000 0.942 169 T CA -0.071 61.927 62.100 -0.169 0.000 0.883 169 T CB -0.315 68.508 68.868 -0.075 0.000 1.192 169 T HN 0.639 nan 8.240 nan 0.000 0.524 170 N N 1.725 119.923 118.700 -0.837 0.000 3.324 170 N HA 0.223 4.963 4.740 -0.000 0.000 0.302 170 N C -1.164 174.259 175.510 -0.144 0.000 1.360 170 N CA -0.225 52.556 53.050 -0.449 0.000 1.190 170 N CB 0.096 38.439 38.487 -0.240 0.000 1.462 170 N HN 0.527 nan 8.380 nan 0.000 0.532 171 Y N -0.816 119.403 120.300 -0.136 0.000 2.581 171 Y HA 0.535 5.085 4.550 -0.000 0.000 0.345 171 Y C -1.208 174.720 175.900 0.046 0.000 1.036 171 Y CA -1.294 56.864 58.100 0.097 0.000 1.042 171 Y CB 0.920 39.573 38.460 0.320 0.000 1.289 171 Y HN -0.050 nan 8.280 nan 0.000 0.471 172 K N 1.623 122.108 120.400 0.141 0.000 2.385 172 K HA 0.787 5.107 4.320 -0.000 0.000 0.248 172 K C -1.358 175.295 176.600 0.088 0.000 0.955 172 K CA -0.951 55.365 56.287 0.049 0.000 0.816 172 K CB 2.758 35.275 32.500 0.028 0.000 1.250 172 K HN 0.904 nan 8.250 nan 0.000 0.434 173 V N -1.707 118.209 119.914 0.003 0.000 2.975 173 V HA 0.712 4.832 4.120 -0.000 0.000 0.318 173 V C -0.824 175.176 176.094 -0.157 0.000 1.077 173 V CA -0.446 61.768 62.300 -0.144 0.000 1.000 173 V CB 1.608 33.201 31.823 -0.384 0.000 1.066 173 V HN 0.852 nan 8.190 nan 0.000 0.452 174 S N 2.656 118.251 115.700 -0.175 0.000 2.672 174 S HA 0.742 5.212 4.470 -0.000 0.000 0.291 174 S C -1.019 173.500 174.600 -0.136 0.000 1.145 174 S CA -0.605 57.536 58.200 -0.098 0.000 1.013 174 S CB 0.729 63.900 63.200 -0.050 0.000 1.017 174 S HN 0.734 nan 8.310 nan 0.000 0.487 175 I N 5.037 125.535 120.570 -0.121 0.000 2.382 175 I HA 0.426 4.596 4.170 -0.000 0.000 0.286 175 I C -0.482 175.606 176.117 -0.048 0.000 1.002 175 I CA -0.759 60.479 61.300 -0.105 0.000 1.135 175 I CB 1.539 39.459 38.000 -0.134 0.000 1.288 175 I HN 0.280 nan 8.210 nan 0.000 0.448 176 K N 5.745 126.125 120.400 -0.033 0.000 2.299 176 K HA 0.424 4.744 4.320 -0.000 0.000 0.268 176 K C 0.183 176.778 176.600 -0.009 0.000 1.075 176 K CA -0.300 55.980 56.287 -0.012 0.000 0.936 176 K CB 1.329 33.828 32.500 -0.002 0.000 1.228 176 K HN 0.747 nan 8.250 nan 0.000 0.454 177 G N 0.751 109.547 108.800 -0.006 0.000 2.539 177 G HA2 0.100 4.060 3.960 -0.000 0.000 0.258 177 G HA3 0.100 4.060 3.960 -0.000 0.000 0.258 177 G C 1.060 175.967 174.900 0.011 0.000 1.202 177 G CA -0.435 44.667 45.100 0.002 0.000 0.851 177 G HN 0.488 nan 8.290 nan 0.000 0.556 178 S N 0.137 115.849 115.700 0.020 0.000 2.382 178 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 178 S C 0.720 175.330 174.600 0.017 0.000 1.027 178 S CA 1.483 59.696 58.200 0.023 0.000 0.991 178 S CB -0.349 62.871 63.200 0.033 0.000 0.823 178 S HN 0.792 nan 8.310 nan 0.000 0.469 179 D N -0.636 119.774 120.400 0.017 0.000 2.758 179 D HA 0.487 5.127 4.640 -0.000 0.000 0.279 179 D C 1.044 177.350 176.300 0.010 0.000 1.111 179 D CA -0.842 53.166 54.000 0.012 0.000 1.109 179 D CB 0.606 41.413 40.800 0.012 0.000 1.428 179 D HN -0.126 nan 8.370 nan 0.000 0.586 180 V N -0.323 119.595 119.914 0.007 0.000 2.287 180 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 180 V C 2.374 178.473 176.094 0.009 0.000 1.053 180 V CA 1.585 63.888 62.300 0.006 0.000 1.027 180 V CB -0.810 31.014 31.823 0.002 0.000 0.646 180 V HN 0.468 nan 8.190 nan 0.000 0.447 181 L N -0.667 120.563 121.223 0.012 0.000 2.093 181 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 181 L C 2.610 179.492 176.870 0.020 0.000 1.085 181 L CA 1.617 56.467 54.840 0.016 0.000 0.755 181 L CB -0.470 41.599 42.059 0.017 0.000 0.904 181 L HN 0.401 nan 8.230 nan 0.000 0.435 182 Q N -0.239 119.574 119.800 0.021 0.000 2.187 182 Q HA -0.175 4.165 4.340 -0.000 0.000 0.199 182 Q C 2.044 178.050 176.000 0.011 0.000 0.957 182 Q CA 0.846 56.662 55.803 0.022 0.000 0.857 182 Q CB 0.101 28.858 28.738 0.033 0.000 0.929 182 Q HN 0.450 nan 8.270 nan 0.000 0.453 183 N N -0.139 118.566 118.700 0.009 0.000 2.142 183 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 183 N C 1.773 177.286 175.510 0.005 0.000 1.023 183 N CA 1.162 54.213 53.050 0.002 0.000 0.852 183 N CB 0.044 38.531 38.487 0.001 0.000 0.998 183 N HN 0.068 nan 8.380 nan 0.000 0.424 184 V N 1.456 121.377 119.914 0.012 0.000 2.261 184 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 184 V C 2.676 178.784 176.094 0.024 0.000 1.047 184 V CA 1.780 64.091 62.300 0.019 0.000 1.015 184 V CB -0.551 31.287 31.823 0.024 0.000 0.642 184 V HN 0.276 nan 8.190 nan 0.000 0.446 185 R N 0.553 121.066 120.500 0.021 0.000 2.081 185 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 185 R C 2.203 178.515 176.300 0.020 0.000 1.131 185 R CA 1.843 57.956 56.100 0.022 0.000 0.960 185 R CB -0.910 29.402 30.300 0.020 0.000 0.856 185 R HN 0.476 nan 8.270 nan 0.000 0.436 186 A N 0.241 123.067 122.820 0.009 0.000 1.883 186 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 186 A C 1.915 179.521 177.584 0.037 0.000 1.186 186 A CA 2.040 54.078 52.037 0.002 0.000 0.624 186 A CB -0.789 18.197 19.000 -0.023 0.000 0.822 186 A HN 0.552 nan 8.150 nan 0.000 0.444 187 N N -0.733 117.986 118.700 0.033 0.000 2.244 187 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 187 N C 1.511 177.088 175.510 0.113 0.000 1.016 187 N CA 1.055 54.144 53.050 0.065 0.000 0.866 187 N CB -0.193 38.311 38.487 0.028 0.000 0.980 187 N HN 0.380 nan 8.380 nan 0.000 0.430 188 L N 0.857 122.123 121.223 0.071 0.000 2.056 188 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 188 L C 1.578 178.484 176.870 0.060 0.000 1.078 188 L CA 1.388 56.263 54.840 0.058 0.000 0.749 188 L CB -0.380 41.702 42.059 0.039 0.000 0.901 188 L HN 0.202 nan 8.230 nan 0.000 0.433 189 I N -1.638 118.972 120.570 0.066 0.000 2.226 189 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 189 I C 2.299 178.462 176.117 0.077 0.000 1.100 189 I CA 1.486 62.819 61.300 0.056 0.000 1.374 189 I CB -0.421 37.608 38.000 0.047 0.000 1.057 189 I HN 0.257 nan 8.210 nan 0.000 0.413 190 F N 1.700 121.640 119.950 -0.016 0.000 2.084 190 F HA -0.194 4.333 4.527 -0.000 0.000 0.296 190 F C 2.541 178.333 175.800 -0.014 0.000 1.111 190 F CA 1.450 59.442 58.000 -0.013 0.000 1.224 190 F CB -0.361 38.633 39.000 -0.010 0.000 0.991 190 F HN -0.006 nan 8.300 nan 0.000 0.471 191 A N 0.092 123.001 122.820 0.148 0.000 1.917 191 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 191 A C 2.069 179.609 177.584 -0.073 0.000 1.182 191 A CA 2.173 54.236 52.037 0.044 0.000 0.633 191 A CB -0.975 18.070 19.000 0.076 0.000 0.819 191 A HN 0.603 nan 8.150 nan 0.000 0.448 192 E N -1.321 118.843 120.200 -0.060 0.000 2.358 192 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 192 E C 1.904 178.442 176.600 -0.104 0.000 1.010 192 E CA 0.479 56.839 56.400 -0.067 0.000 0.856 192 E CB 0.018 29.696 29.700 -0.036 0.000 0.795 192 E HN 0.528 nan 8.360 nan 0.000 0.504 193 R N -0.540 119.859 120.500 -0.167 0.000 2.334 193 R HA 0.145 4.485 4.340 -0.000 0.000 0.212 193 R C 0.391 176.545 176.300 -0.244 0.000 0.897 193 R CA 0.306 56.296 56.100 -0.183 0.000 1.056 193 R CB 1.011 31.207 30.300 -0.174 0.000 1.046 193 R HN -0.123 nan 8.270 nan 0.000 0.513 194 T N -0.854 113.508 114.554 -0.320 0.000 2.816 194 T HA 0.081 4.431 4.350 -0.000 0.000 0.299 194 T C -1.254 173.310 174.700 -0.227 0.000 1.230 194 T CA -0.780 61.118 62.100 -0.335 0.000 1.007 194 T CB 1.612 70.101 68.868 -0.632 0.000 1.289 194 T HN 0.180 nan 8.240 nan 0.000 0.508 195 D N 1.013 121.314 120.400 -0.165 0.000 2.501 195 D HA 0.153 4.793 4.640 -0.000 0.000 0.224 195 D C 0.207 176.450 176.300 -0.095 0.000 1.202 195 D CA -0.048 53.887 54.000 -0.109 0.000 0.829 195 D CB -0.232 40.516 40.800 -0.087 0.000 1.023 195 D HN 0.254 nan 8.370 nan 0.000 0.499 196 V N 2.079 121.941 119.914 -0.087 0.000 2.572 196 V HA 0.204 4.324 4.120 -0.000 0.000 0.291 196 V C -1.922 174.202 176.094 0.050 0.000 1.039 196 V CA -1.090 61.177 62.300 -0.055 0.000 1.055 196 V CB 0.823 32.696 31.823 0.083 0.000 0.969 196 V HN 0.058 nan 8.190 nan 0.000 0.482 197 P HA 0.168 nan 4.420 nan 0.000 0.267 197 P C -0.686 176.646 177.300 0.053 0.000 1.200 197 P CA 0.061 63.162 63.100 0.002 0.000 0.772 197 P CB 0.478 32.157 31.700 -0.036 0.000 0.855 198 L N 2.452 123.705 121.223 0.050 0.000 2.341 198 L HA 0.349 4.689 4.340 -0.000 0.000 0.278 198 L C 0.505 177.395 176.870 0.034 0.000 1.005 198 L CA -0.743 54.120 54.840 0.039 0.000 0.818 198 L CB 1.297 43.385 42.059 0.047 0.000 1.259 198 L HN 0.491 nan 8.230 nan 0.000 0.418 199 H N 5.417 124.455 119.070 -0.053 0.000 2.604 199 H HA 0.445 5.001 4.556 -0.000 0.000 0.306 199 H C -0.906 174.391 175.328 -0.053 0.000 1.075 199 H CA -0.438 55.580 56.048 -0.049 0.000 1.357 199 H CB 1.159 30.891 29.762 -0.050 0.000 1.426 199 H HN 0.572 nan 8.280 nan 0.000 0.470 200 I N 2.071 122.420 120.570 -0.368 0.000 2.693 200 I HA 0.837 5.007 4.170 -0.000 0.000 0.303 200 I C -0.196 175.761 176.117 -0.268 0.000 1.025 200 I CA -0.731 60.438 61.300 -0.218 0.000 1.086 200 I CB 2.410 40.336 38.000 -0.124 0.000 1.268 200 I HN 0.671 nan 8.210 nan 0.000 0.440 201 G N 4.654 113.386 108.800 -0.113 0.000 2.325 201 G HA2 0.390 4.350 3.960 -0.000 0.000 0.297 201 G HA3 0.390 4.350 3.960 -0.000 0.000 0.297 201 G C -1.769 173.119 174.900 -0.019 0.000 1.448 201 G CA -0.826 44.232 45.100 -0.070 0.000 0.838 201 G HN 0.508 nan 8.290 nan 0.000 0.579 202 I N 2.440 123.004 120.570 -0.010 0.000 2.354 202 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 202 I C 1.767 177.890 176.117 0.009 0.000 1.007 202 I CA -0.347 60.953 61.300 -0.000 0.000 1.167 202 I CB 0.146 38.144 38.000 -0.003 0.000 1.320 202 I HN 0.788 nan 8.210 nan 0.000 0.458 203 T N 3.221 117.784 114.554 0.015 0.000 2.564 203 T HA -0.112 4.238 4.350 -0.000 0.000 0.259 203 T C 0.719 175.427 174.700 0.014 0.000 1.087 203 T CA 0.867 62.978 62.100 0.019 0.000 1.184 203 T CB -0.337 68.542 68.868 0.019 0.000 0.864 203 T HN 0.522 nan 8.240 nan 0.000 0.403 204 E N 1.612 121.818 120.200 0.011 0.000 1.964 204 E HA 0.556 4.906 4.350 -0.000 0.000 0.264 204 E C 0.994 177.599 176.600 0.007 0.000 1.120 204 E CA -0.284 56.121 56.400 0.009 0.000 1.061 204 E CB 0.443 30.149 29.700 0.009 0.000 1.190 204 E HN 0.562 nan 8.360 nan 0.000 0.459 205 A N 2.541 125.365 122.820 0.007 0.000 2.016 205 A HA 0.305 4.625 4.320 -0.000 0.000 0.217 205 A C 1.228 178.814 177.584 0.004 0.000 1.162 205 A CA 1.049 53.088 52.037 0.005 0.000 0.662 205 A CB -0.062 18.940 19.000 0.003 0.000 0.812 205 A HN 0.667 nan 8.150 nan 0.000 0.450 206 G N -2.095 106.708 108.800 0.005 0.000 2.318 206 G HA2 0.131 4.091 3.960 -0.000 0.000 0.367 206 G HA3 0.131 4.091 3.960 -0.000 0.000 0.367 206 G C -0.614 174.289 174.900 0.005 0.000 1.260 206 G CA -0.290 44.813 45.100 0.005 0.000 1.055 206 G HN 0.237 nan 8.290 nan 0.000 0.484 207 M N 1.346 120.949 119.600 0.005 0.000 2.364 207 M HA 0.530 5.010 4.480 -0.000 0.000 0.334 207 M C 1.378 177.681 176.300 0.005 0.000 1.107 207 M CA 0.577 55.880 55.300 0.005 0.000 0.988 207 M CB 0.441 33.044 32.600 0.005 0.000 1.673 207 M HN 2.455 nan 8.290 nan 0.000 0.441 208 G N 2.396 111.200 108.800 0.006 0.000 2.685 208 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.329 208 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.329 208 G C 0.830 175.733 174.900 0.005 0.000 1.271 208 G CA 1.229 46.332 45.100 0.006 0.000 1.003 208 G HN 0.634 nan 8.290 nan 0.000 0.549 209 T N 1.167 115.724 114.554 0.004 0.000 2.652 209 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 209 T C 2.374 177.075 174.700 0.002 0.000 1.039 209 T CA 2.178 64.279 62.100 0.003 0.000 1.153 209 T CB -0.309 68.560 68.868 0.002 0.000 0.863 209 T HN 0.568 nan 8.240 nan 0.000 0.428 210 K N 0.393 120.794 120.400 0.002 0.000 2.063 210 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 210 K C 2.607 179.208 176.600 0.001 0.000 1.048 210 K CA 1.272 57.560 56.287 0.001 0.000 0.928 210 K CB -0.499 32.002 32.500 0.001 0.000 0.713 210 K HN 0.384 nan 8.250 nan 0.000 0.442 211 G N 1.297 110.098 108.800 0.002 0.000 2.402 211 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 211 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 211 G C 1.511 176.412 174.900 0.002 0.000 1.162 211 G CA 0.567 45.668 45.100 0.003 0.000 0.777 211 G HN 0.135 nan 8.290 nan 0.000 0.539 212 I N 0.460 121.032 120.570 0.002 0.000 2.226 212 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 212 I C 2.636 178.753 176.117 -0.001 0.000 1.100 212 I CA 0.752 62.053 61.300 0.002 0.000 1.374 212 I CB -0.119 37.884 38.000 0.005 0.000 1.057 212 I HN 0.173 nan 8.210 nan 0.000 0.413 213 I N 0.497 121.066 120.570 -0.001 0.000 2.113 213 I HA -0.332 3.838 4.170 -0.000 0.000 0.238 213 I C 2.591 178.705 176.117 -0.005 0.000 1.070 213 I CA 1.490 62.788 61.300 -0.004 0.000 1.332 213 I CB -0.412 37.585 38.000 -0.004 0.000 1.044 213 I HN 0.126 nan 8.210 nan 0.000 0.402 214 K N 0.723 121.121 120.400 -0.004 0.000 2.103 214 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 214 K C 2.231 178.827 176.600 -0.006 0.000 1.048 214 K CA 1.812 58.097 56.287 -0.004 0.000 0.930 214 K CB 0.026 32.525 32.500 -0.002 0.000 0.716 214 K HN 0.203 nan 8.250 nan 0.000 0.444 215 S N 0.074 115.770 115.700 -0.006 0.000 2.355 215 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 215 S C 1.978 176.570 174.600 -0.013 0.000 1.031 215 S CA 1.428 59.622 58.200 -0.010 0.000 0.993 215 S CB -0.185 63.009 63.200 -0.009 0.000 0.859 215 S HN 0.297 nan 8.310 nan 0.000 0.453 216 S N 1.257 116.951 115.700 -0.010 0.000 2.370 216 S HA -0.084 4.386 4.470 -0.000 0.000 0.226 216 S C 2.053 176.646 174.600 -0.012 0.000 1.033 216 S CA 1.173 59.367 58.200 -0.011 0.000 1.011 216 S CB -0.480 62.715 63.200 -0.008 0.000 0.852 216 S HN 0.311 nan 8.310 nan 0.000 0.457 217 V N 1.572 121.479 119.914 -0.012 0.000 2.261 217 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 217 V C 2.626 178.714 176.094 -0.010 0.000 1.047 217 V CA 2.039 64.331 62.300 -0.014 0.000 1.015 217 V CB -1.541 30.274 31.823 -0.013 0.000 0.642 217 V HN 0.578 nan 8.190 nan 0.000 0.446 218 G N -0.111 108.684 108.800 -0.009 0.000 2.453 218 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 218 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 218 G C 1.573 176.469 174.900 -0.008 0.000 1.201 218 G CA 1.124 46.220 45.100 -0.007 0.000 0.784 218 G HN 0.477 nan 8.290 nan 0.000 0.545 219 I N 1.395 121.954 120.570 -0.018 0.000 2.286 219 I HA -0.063 4.107 4.170 -0.000 0.000 0.248 219 I C 3.070 179.182 176.117 -0.008 0.000 1.115 219 I CA 0.872 62.156 61.300 -0.027 0.000 1.392 219 I CB -0.483 37.489 38.000 -0.047 0.000 1.065 219 I HN 0.255 nan 8.210 nan 0.000 0.418 220 G N 1.403 110.203 108.800 -0.001 0.000 2.446 220 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 220 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 220 G C 1.699 176.631 174.900 0.053 0.000 1.168 220 G CA 0.727 45.837 45.100 0.017 0.000 0.771 220 G HN 0.304 nan 8.290 nan 0.000 0.551 221 I N 0.300 120.894 120.570 0.039 0.000 2.163 221 I HA -0.160 4.010 4.170 -0.000 0.000 0.243 221 I C 2.777 178.965 176.117 0.118 0.000 1.085 221 I CA 0.767 62.112 61.300 0.075 0.000 1.347 221 I CB -0.241 37.781 38.000 0.037 0.000 1.044 221 I HN 0.132 nan 8.210 nan 0.000 0.408 222 L N -0.418 120.841 121.223 0.061 0.000 2.012 222 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 222 L C 2.529 179.423 176.870 0.040 0.000 1.073 222 L CA 1.033 55.899 54.840 0.043 0.000 0.748 222 L CB -0.555 41.510 42.059 0.010 0.000 0.891 222 L HN 0.231 nan 8.230 nan 0.000 0.431 223 L N -0.861 120.384 121.223 0.037 0.000 2.043 223 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 223 L C 2.461 179.365 176.870 0.056 0.000 1.075 223 L CA 1.818 56.675 54.840 0.029 0.000 0.752 223 L CB -1.215 40.856 42.059 0.021 0.000 0.891 223 L HN 0.249 nan 8.230 nan 0.000 0.432 224 Y N -0.227 120.063 120.300 -0.016 0.000 2.193 224 Y HA -0.251 4.299 4.550 -0.000 0.000 0.285 224 Y C 2.257 178.151 175.900 -0.009 0.000 1.166 224 Y CA 1.666 59.759 58.100 -0.011 0.000 1.181 224 Y CB -0.258 38.197 38.460 -0.009 0.000 0.976 224 Y HN 0.170 nan 8.280 nan 0.000 0.520 225 M N -0.445 119.089 119.600 -0.111 0.000 2.568 225 M HA 0.197 4.677 4.480 -0.000 0.000 0.226 225 M C 1.312 177.533 176.300 -0.132 0.000 1.148 225 M CA 0.801 55.991 55.300 -0.184 0.000 1.007 225 M CB -0.055 32.526 32.600 -0.031 0.000 1.651 225 M HN 0.478 nan 8.290 nan 0.000 0.488 226 G N 2.075 110.809 108.800 -0.110 0.000 2.160 226 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 226 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 226 G C -0.118 174.757 174.900 -0.043 0.000 1.022 226 G CA -0.145 44.910 45.100 -0.076 0.000 0.741 226 G HN 0.506 nan 8.290 nan 0.000 0.508 227 I N 0.481 121.035 120.570 -0.027 0.000 2.378 227 I HA 0.633 4.803 4.170 -0.000 0.000 0.291 227 I C 0.676 176.783 176.117 -0.016 0.000 0.992 227 I CA 0.049 61.344 61.300 -0.009 0.000 1.154 227 I CB 1.822 39.827 38.000 0.008 0.000 1.315 227 I HN 0.782 nan 8.210 nan 0.000 0.448 228 G N 4.145 112.935 108.800 -0.018 0.000 3.313 228 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.659 228 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.659 228 G C -0.835 174.040 174.900 -0.042 0.000 1.286 228 G CA -0.792 44.284 45.100 -0.040 0.000 1.077 228 G HN 0.741 nan 8.290 nan 0.000 0.551 229 D N -0.117 120.261 120.400 -0.036 0.000 2.423 229 D HA 0.337 4.977 4.640 -0.000 0.000 0.208 229 D C 1.048 177.326 176.300 -0.037 0.000 1.068 229 D CA 1.149 55.131 54.000 -0.030 0.000 0.860 229 D CB 1.206 41.997 40.800 -0.015 0.000 0.992 229 D HN 0.563 nan 8.370 nan 0.000 0.504 230 T N -0.137 114.382 114.554 -0.057 0.000 2.923 230 T HA 0.536 4.886 4.350 -0.000 0.000 0.311 230 T C -1.900 172.663 174.700 -0.227 0.000 1.183 230 T CA -0.650 61.405 62.100 -0.076 0.000 1.020 230 T CB 1.469 70.361 68.868 0.040 0.000 1.165 230 T HN -0.250 nan 8.240 nan 0.000 0.482 231 V N 4.469 124.243 119.914 -0.234 0.000 2.789 231 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 231 V C -0.334 175.617 176.094 -0.239 0.000 1.073 231 V CA -0.939 61.179 62.300 -0.303 0.000 0.921 231 V CB 2.047 33.744 31.823 -0.209 0.000 1.009 231 V HN 0.828 nan 8.190 nan 0.000 0.426 232 R N 2.626 122.976 120.500 -0.251 0.000 2.538 232 R HA 0.626 4.966 4.340 -0.000 0.000 0.292 232 R C -1.838 174.433 176.300 -0.049 0.000 1.008 232 R CA -0.398 55.665 56.100 -0.060 0.000 0.896 232 R CB 2.227 32.596 30.300 0.115 0.000 1.187 232 R HN 0.551 nan 8.270 nan 0.000 0.440 233 V N 3.188 123.083 119.914 -0.031 0.000 2.461 233 V HA 0.203 4.323 4.120 -0.000 0.000 0.275 233 V C 0.140 176.238 176.094 0.008 0.000 1.047 233 V CA -0.132 62.159 62.300 -0.016 0.000 0.955 233 V CB 1.544 33.358 31.823 -0.014 0.000 0.988 233 V HN 0.696 nan 8.190 nan 0.000 0.471 234 S N 6.679 122.386 115.700 0.012 0.000 2.488 234 S HA 0.557 5.027 4.470 -0.000 0.000 0.310 234 S C -0.526 174.083 174.600 0.014 0.000 1.093 234 S CA -0.462 57.750 58.200 0.020 0.000 1.129 234 S CB 0.244 63.460 63.200 0.026 0.000 0.989 234 S HN 0.373 nan 8.310 nan 0.000 0.479 235 L N 2.221 123.453 121.223 0.014 0.000 2.334 235 L HA 0.482 4.822 4.340 -0.000 0.000 0.273 235 L C 1.091 177.968 176.870 0.013 0.000 1.013 235 L CA -0.309 54.539 54.840 0.012 0.000 0.816 235 L CB 1.354 43.420 42.059 0.012 0.000 1.278 235 L HN 0.496 nan 8.230 nan 0.000 0.431 236 T N 1.732 116.293 114.554 0.011 0.000 4.309 236 T HA 0.214 4.564 4.350 -0.000 0.000 0.242 236 T C -0.281 174.425 174.700 0.011 0.000 1.142 236 T CA 0.001 62.108 62.100 0.010 0.000 1.042 236 T CB -0.956 67.918 68.868 0.009 0.000 1.366 236 T HN 0.575 nan 8.240 nan 0.000 0.942 237 D N 0.741 121.149 120.400 0.012 0.000 2.752 237 D HA 0.207 4.847 4.640 -0.000 0.000 0.313 237 D C -1.193 175.116 176.300 0.015 0.000 1.225 237 D CA -0.557 53.451 54.000 0.013 0.000 0.976 237 D CB 1.969 42.777 40.800 0.013 0.000 1.443 237 D HN 0.291 nan 8.370 nan 0.000 0.515 238 D N 0.751 121.160 120.400 0.016 0.000 2.472 238 D HA 0.044 4.684 4.640 -0.000 0.000 0.248 238 D C -1.395 174.918 176.300 0.023 0.000 1.174 238 D CA -0.896 53.115 54.000 0.018 0.000 0.883 238 D CB 1.163 41.974 40.800 0.017 0.000 1.149 238 D HN -0.001 nan 8.370 nan 0.000 0.488 239 P HA -0.166 nan 4.420 nan 0.000 0.220 239 P C 1.423 178.746 177.300 0.038 0.000 1.144 239 P CA 0.470 63.589 63.100 0.031 0.000 0.800 239 P CB 0.263 31.983 31.700 0.033 0.000 0.772 240 V N -0.152 119.784 119.914 0.037 0.000 2.427 240 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 240 V C 2.734 178.853 176.094 0.042 0.000 1.051 240 V CA 1.469 63.793 62.300 0.041 0.000 1.048 240 V CB -1.035 30.807 31.823 0.032 0.000 0.666 240 V HN -0.032 nan 8.190 nan 0.000 0.456 241 V N 0.075 120.008 119.914 0.032 0.000 2.332 241 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 241 V C 2.401 178.516 176.094 0.036 0.000 1.055 241 V CA 2.125 64.443 62.300 0.031 0.000 1.038 241 V CB -0.712 31.124 31.823 0.022 0.000 0.651 241 V HN 0.633 nan 8.190 nan 0.000 0.450 242 E N -0.188 120.032 120.200 0.033 0.000 2.085 242 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 242 E C 2.233 178.856 176.600 0.039 0.000 0.994 242 E CA 1.550 57.968 56.400 0.030 0.000 0.801 242 E CB -0.228 29.488 29.700 0.027 0.000 0.743 242 E HN 0.472 nan 8.360 nan 0.000 0.453 243 V N 1.290 121.241 119.914 0.063 0.000 2.379 243 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 243 V C 1.994 178.199 176.094 0.186 0.000 1.044 243 V CA 1.786 64.152 62.300 0.110 0.000 1.036 243 V CB -0.404 31.500 31.823 0.135 0.000 0.664 243 V HN 0.211 nan 8.190 nan 0.000 0.453 244 E N -0.059 120.222 120.200 0.135 0.000 2.077 244 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 244 E C 2.279 178.948 176.600 0.115 0.000 0.989 244 E CA 1.847 58.324 56.400 0.128 0.000 0.800 244 E CB -0.267 29.469 29.700 0.060 0.000 0.746 244 E HN 0.575 nan 8.360 nan 0.000 0.452 245 T N 0.749 115.345 114.554 0.069 0.000 2.708 245 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 245 T C 2.008 176.724 174.700 0.027 0.000 1.037 245 T CA 1.196 63.320 62.100 0.040 0.000 1.146 245 T CB -0.265 68.615 68.868 0.021 0.000 0.865 245 T HN 0.260 nan 8.240 nan 0.000 0.435 246 A N 0.303 123.124 122.820 0.001 0.000 1.908 246 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 246 A C 2.059 179.580 177.584 -0.106 0.000 1.181 246 A CA 1.461 53.449 52.037 -0.083 0.000 0.627 246 A CB -1.050 17.856 19.000 -0.156 0.000 0.818 246 A HN 0.606 nan 8.150 nan 0.000 0.445 247 Y N -0.107 120.185 120.300 -0.015 0.000 2.242 247 Y HA -0.134 4.416 4.550 0.001 0.000 0.291 247 Y C 2.632 178.526 175.900 -0.011 0.000 1.137 247 Y CA 1.368 59.459 58.100 -0.015 0.000 1.181 247 Y CB 0.096 38.545 38.460 -0.018 0.000 0.989 247 Y HN 0.261 nan 8.280 nan 0.000 0.527 248 E N 0.274 120.556 120.200 0.136 0.000 2.110 248 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 248 E C 2.193 178.819 176.600 0.043 0.000 0.988 248 E CA 1.150 57.595 56.400 0.075 0.000 0.804 248 E CB -0.378 29.353 29.700 0.051 0.000 0.745 248 E HN 0.545 nan 8.360 nan 0.000 0.458 249 I N 0.627 121.210 120.570 0.022 0.000 2.179 249 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 249 I C 2.419 178.539 176.117 0.004 0.000 1.088 249 I CA 0.874 62.176 61.300 0.003 0.000 1.357 249 I CB -0.259 37.731 38.000 -0.017 0.000 1.051 249 I HN 0.027 nan 8.210 nan 0.000 0.409 250 L N 0.424 121.641 121.223 -0.009 0.000 2.093 250 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 250 L C 2.587 179.475 176.870 0.030 0.000 1.085 250 L CA 1.340 56.175 54.840 -0.008 0.000 0.755 250 L CB -0.495 41.530 42.059 -0.055 0.000 0.904 250 L HN 0.172 nan 8.230 nan 0.000 0.435 251 K N -0.231 120.203 120.400 0.057 0.000 2.097 251 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 251 K C 2.271 178.896 176.600 0.041 0.000 1.049 251 K CA 1.466 57.789 56.287 0.060 0.000 0.933 251 K CB 0.022 32.565 32.500 0.071 0.000 0.717 251 K HN 0.127 nan 8.250 nan 0.000 0.442 252 S N 0.899 116.619 115.700 0.034 0.000 2.387 252 S HA -0.138 4.332 4.470 -0.000 0.000 0.230 252 S C 1.453 176.073 174.600 0.032 0.000 1.035 252 S CA 1.283 59.499 58.200 0.027 0.000 1.014 252 S CB -0.104 63.108 63.200 0.019 0.000 0.836 252 S HN 0.294 nan 8.310 nan 0.000 0.466 253 L N 0.268 121.514 121.223 0.037 0.000 2.667 253 L HA 0.330 4.670 4.340 -0.000 0.000 0.232 253 L C 1.323 178.218 176.870 0.042 0.000 1.138 253 L CA 0.096 54.965 54.840 0.048 0.000 0.921 253 L CB -0.207 41.887 42.059 0.059 0.000 1.180 253 L HN 0.397 nan 8.230 nan 0.000 0.487 254 G N 0.752 109.575 108.800 0.039 0.000 2.249 254 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 254 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 254 G C 0.613 175.535 174.900 0.037 0.000 1.036 254 G CA 0.610 45.733 45.100 0.039 0.000 0.824 254 G HN 0.392 nan 8.290 nan 0.000 0.504 255 L N -2.006 119.237 121.223 0.032 0.000 2.316 255 L HA 0.433 4.773 4.340 -0.000 0.000 0.207 255 L C 1.623 178.512 176.870 0.031 0.000 1.070 255 L CA 0.458 55.311 54.840 0.022 0.000 0.820 255 L CB -0.055 42.006 42.059 0.004 0.000 0.992 255 L HN 0.138 nan 8.230 nan 0.000 0.466 256 R N 0.144 120.674 120.500 0.051 0.000 2.781 256 R HA 0.626 4.966 4.340 -0.000 0.000 0.269 256 R C -1.172 175.226 176.300 0.163 0.000 1.025 256 R CA -0.649 55.513 56.100 0.103 0.000 0.914 256 R CB 2.360 32.709 30.300 0.081 0.000 1.236 256 R HN 0.068 nan 8.270 nan 0.000 0.465 257 R N -0.294 120.331 120.500 0.208 0.000 2.690 257 R HA 0.492 4.832 4.340 -0.000 0.000 0.269 257 R C -1.166 175.119 176.300 -0.026 0.000 1.037 257 R CA -0.981 55.198 56.100 0.130 0.000 0.877 257 R CB 1.569 31.901 30.300 0.053 0.000 1.255 257 R HN 0.328 nan 8.270 nan 0.000 0.467 258 R N 1.165 121.555 120.500 -0.182 0.000 2.288 258 R HA 0.425 4.765 4.340 -0.000 0.000 0.326 258 R C -0.035 176.168 176.300 -0.162 0.000 0.959 258 R CA 0.559 56.473 56.100 -0.311 0.000 0.834 258 R CB 1.386 31.378 30.300 -0.512 0.000 1.157 258 R HN 1.008 nan 8.270 nan 0.000 0.470 259 G N 1.320 110.046 108.800 -0.124 0.000 2.693 259 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.226 259 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.226 259 G C -0.616 174.252 174.900 -0.053 0.000 1.354 259 G CA -0.377 44.674 45.100 -0.081 0.000 0.873 259 G HN 0.481 nan 8.290 nan 0.000 0.562 260 V N 0.867 120.755 119.914 -0.043 0.000 2.637 260 V HA 0.534 4.654 4.120 -0.000 0.000 0.296 260 V C 0.640 176.718 176.094 -0.027 0.000 1.046 260 V CA 0.979 63.259 62.300 -0.033 0.000 1.066 260 V CB 1.384 33.187 31.823 -0.032 0.000 0.968 260 V HN 0.894 nan 8.190 nan 0.000 0.483 261 E N 6.057 126.245 120.200 -0.019 0.000 2.185 261 E HA 0.445 4.795 4.350 -0.000 0.000 0.261 261 E C -1.240 175.354 176.600 -0.009 0.000 0.879 261 E CA -0.643 55.750 56.400 -0.010 0.000 0.756 261 E CB 1.372 31.072 29.700 0.000 0.000 1.152 261 E HN 0.704 nan 8.360 nan 0.000 0.416 262 I N 4.881 125.446 120.570 -0.009 0.000 2.330 262 I HA 0.262 4.432 4.170 -0.000 0.000 0.289 262 I C -0.727 175.391 176.117 0.001 0.000 1.001 262 I CA -0.834 60.461 61.300 -0.009 0.000 1.193 262 I CB 1.556 39.548 38.000 -0.014 0.000 1.345 262 I HN 0.267 nan 8.210 nan 0.000 0.461 263 V N 5.968 125.887 119.914 0.010 0.000 2.448 263 V HA 0.642 4.762 4.120 -0.000 0.000 0.295 263 V C 0.403 176.513 176.094 0.025 0.000 1.025 263 V CA -0.621 61.690 62.300 0.019 0.000 0.859 263 V CB 1.543 33.383 31.823 0.028 0.000 0.988 263 V HN 0.807 nan 8.190 nan 0.000 0.431 264 A N 3.520 126.352 122.820 0.020 0.000 2.293 264 A HA 0.641 4.961 4.320 -0.000 0.000 0.302 264 A C 0.472 178.072 177.584 0.026 0.000 1.119 264 A CA -0.274 51.776 52.037 0.023 0.000 0.823 264 A CB 0.680 19.688 19.000 0.013 0.000 1.097 264 A HN 1.312 nan 8.150 nan 0.000 0.491 265 C N 1.315 120.632 119.300 0.029 0.000 2.656 265 C HA 0.479 4.939 4.460 -0.000 0.000 0.391 265 C C -0.696 174.302 174.990 0.012 0.000 1.300 265 C CA -0.944 58.088 59.018 0.022 0.000 2.302 265 C CB -0.045 27.709 27.740 0.023 0.000 2.655 265 C HN 0.732 nan 8.230 nan 0.000 0.656 266 P HA -0.151 nan 4.420 nan 0.000 0.219 266 P C 1.086 178.387 177.300 0.002 0.000 1.159 266 P CA 3.227 66.329 63.100 0.004 0.000 0.944 266 P CB -0.217 31.484 31.700 0.001 0.000 0.792 267 T N -4.098 110.456 114.554 0.000 0.000 2.769 267 T HA 0.570 4.920 4.350 -0.000 0.000 0.258 267 T C 0.167 174.865 174.700 -0.003 0.000 1.008 267 T CA -0.168 61.931 62.100 -0.001 0.000 1.021 267 T CB 0.833 69.700 68.868 -0.001 0.000 1.788 267 T HN 0.421 nan 8.240 nan 0.000 0.577 268 C N -1.993 117.304 119.300 -0.005 0.000 3.336 268 C HA 0.855 5.315 4.460 -0.000 0.000 0.339 268 C C 2.049 177.035 174.990 -0.007 0.000 1.468 268 C CA -0.130 58.884 59.018 -0.006 0.000 1.287 268 C CB 0.515 28.250 27.740 -0.008 0.000 1.682 268 C HN 1.188 nan 8.230 nan 0.000 0.451 269 G N 0.044 108.840 108.800 -0.007 0.000 2.615 269 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.213 269 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.213 269 G C 1.375 176.271 174.900 -0.007 0.000 1.135 269 G CA 0.454 45.551 45.100 -0.006 0.000 0.772 269 G HN 0.848 nan 8.290 nan 0.000 0.542 270 R N -0.770 119.725 120.500 -0.009 0.000 2.276 270 R HA 0.215 4.555 4.340 -0.000 0.000 0.196 270 R C 0.978 177.272 176.300 -0.012 0.000 0.961 270 R CA -0.495 55.599 56.100 -0.010 0.000 1.024 270 R CB -0.003 30.289 30.300 -0.014 0.000 0.940 270 R HN 0.398 nan 8.270 nan 0.000 0.480 271 I N 2.040 122.603 120.570 -0.011 0.000 2.989 271 I HA -0.238 3.932 4.170 -0.000 0.000 0.311 271 I C 0.674 176.780 176.117 -0.018 0.000 1.221 271 I CA 1.232 62.524 61.300 -0.014 0.000 1.449 271 I CB 0.502 38.495 38.000 -0.011 0.000 1.325 271 I HN 0.228 nan 8.210 nan 0.000 0.557 272 E N 5.213 125.397 120.200 -0.028 0.000 2.514 272 E HA 0.119 4.469 4.350 -0.000 0.000 0.215 272 E C -0.373 176.200 176.600 -0.046 0.000 0.946 272 E CA -0.001 56.377 56.400 -0.037 0.000 1.038 272 E CB 0.837 30.504 29.700 -0.055 0.000 1.069 272 E HN 0.578 nan 8.360 nan 0.000 0.503 273 V N -2.166 117.722 119.914 -0.042 0.000 3.156 273 V HA 0.415 4.535 4.120 -0.000 0.000 0.311 273 V C -0.749 175.330 176.094 -0.025 0.000 1.208 273 V CA -1.205 61.071 62.300 -0.041 0.000 1.063 273 V CB 1.897 33.687 31.823 -0.054 0.000 1.098 273 V HN -0.164 nan 8.190 nan 0.000 0.452 274 D N 0.714 121.101 120.400 -0.022 0.000 2.422 274 D HA 0.178 4.818 4.640 -0.000 0.000 0.227 274 D C 0.683 176.975 176.300 -0.014 0.000 1.190 274 D CA -0.130 53.861 54.000 -0.015 0.000 0.905 274 D CB 1.269 42.062 40.800 -0.012 0.000 1.034 274 D HN 0.628 nan 8.370 nan 0.000 0.507 275 L N 6.778 127.995 121.223 -0.011 0.000 2.017 275 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 275 L C -0.980 175.886 176.870 -0.006 0.000 1.073 275 L CA 1.641 56.477 54.840 -0.008 0.000 0.745 275 L CB -0.941 41.116 42.059 -0.003 0.000 0.894 275 L HN 0.315 nan 8.230 nan 0.000 0.432 276 P HA -0.234 nan 4.420 nan 0.000 0.216 276 P C 1.423 178.719 177.300 -0.007 0.000 1.150 276 P CA 1.569 64.666 63.100 -0.005 0.000 0.843 276 P CB -0.061 31.636 31.700 -0.005 0.000 0.787 277 K N -0.224 120.171 120.400 -0.008 0.000 2.001 277 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 277 K C 1.983 178.577 176.600 -0.010 0.000 1.048 277 K CA 1.287 57.568 56.287 -0.009 0.000 0.932 277 K CB -0.786 31.708 32.500 -0.010 0.000 0.715 277 K HN -0.069 nan 8.250 nan 0.000 0.437 278 V N 0.789 120.696 119.914 -0.012 0.000 2.427 278 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 278 V C 2.076 178.162 176.094 -0.013 0.000 1.051 278 V CA 1.511 63.803 62.300 -0.014 0.000 1.048 278 V CB 0.061 31.874 31.823 -0.016 0.000 0.666 278 V HN 0.209 nan 8.190 nan 0.000 0.456 279 V N 0.259 120.168 119.914 -0.009 0.000 2.287 279 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 279 V C 2.586 178.673 176.094 -0.010 0.000 1.053 279 V CA 2.669 64.964 62.300 -0.008 0.000 1.027 279 V CB -0.843 30.977 31.823 -0.004 0.000 0.646 279 V HN 0.547 nan 8.190 nan 0.000 0.447 280 K N -0.439 119.956 120.400 -0.010 0.000 2.063 280 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 280 K C 2.284 178.877 176.600 -0.012 0.000 1.048 280 K CA 1.807 58.088 56.287 -0.010 0.000 0.928 280 K CB -0.209 32.286 32.500 -0.009 0.000 0.713 280 K HN 0.537 nan 8.250 nan 0.000 0.442 281 E N 0.584 120.776 120.200 -0.013 0.000 2.110 281 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 281 E C 1.937 178.526 176.600 -0.018 0.000 0.988 281 E CA 0.928 57.319 56.400 -0.015 0.000 0.804 281 E CB 0.211 29.902 29.700 -0.015 0.000 0.745 281 E HN 0.036 nan 8.360 nan 0.000 0.458 282 V N 1.107 121.009 119.914 -0.020 0.000 2.295 282 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 282 V C 2.334 178.414 176.094 -0.023 0.000 1.049 282 V CA 1.982 64.267 62.300 -0.024 0.000 1.024 282 V CB -0.524 31.284 31.823 -0.027 0.000 0.648 282 V HN 0.307 nan 8.190 nan 0.000 0.447 283 Q N -0.467 119.322 119.800 -0.018 0.000 2.181 283 Q HA -0.246 4.094 4.340 -0.000 0.000 0.205 283 Q C 2.254 178.244 176.000 -0.017 0.000 0.980 283 Q CA 1.869 57.662 55.803 -0.017 0.000 0.862 283 Q CB -0.122 28.608 28.738 -0.014 0.000 0.905 283 Q HN 0.714 nan 8.270 nan 0.000 0.429 284 E N 0.343 120.533 120.200 -0.016 0.000 2.051 284 E HA -0.124 4.226 4.350 -0.000 0.000 0.189 284 E C 1.772 178.362 176.600 -0.017 0.000 0.979 284 E CA 0.787 57.178 56.400 -0.015 0.000 0.803 284 E CB 0.159 29.851 29.700 -0.013 0.000 0.761 284 E HN 0.042 nan 8.360 nan 0.000 0.451 285 K N 0.186 120.575 120.400 -0.019 0.000 2.288 285 K HA 0.028 4.348 4.320 -0.000 0.000 0.201 285 K C 1.198 177.784 176.600 -0.023 0.000 1.048 285 K CA 0.463 56.737 56.287 -0.020 0.000 0.956 285 K CB 0.334 32.821 32.500 -0.022 0.000 0.746 285 K HN 0.019 nan 8.250 nan 0.000 0.461 286 L N 0.209 121.417 121.223 -0.025 0.000 2.667 286 L HA 0.189 4.529 4.340 -0.000 0.000 0.232 286 L C 0.251 177.106 176.870 -0.025 0.000 1.138 286 L CA 0.274 55.097 54.840 -0.027 0.000 0.921 286 L CB -0.204 41.836 42.059 -0.031 0.000 1.180 286 L HN -0.053 nan 8.230 nan 0.000 0.487 287 S N 0.175 115.862 115.700 -0.021 0.000 2.488 287 S HA 0.412 4.882 4.470 -0.000 0.000 0.278 287 S C 1.140 175.728 174.600 -0.020 0.000 1.259 287 S CA 0.667 58.855 58.200 -0.020 0.000 1.061 287 S CB 0.221 63.410 63.200 -0.017 0.000 0.910 287 S HN 0.684 nan 8.310 nan 0.000 0.491 288 G N 3.167 111.954 108.800 -0.022 0.000 2.131 288 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.201 288 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.201 288 G C -0.233 174.653 174.900 -0.023 0.000 1.000 288 G CA -0.138 44.949 45.100 -0.022 0.000 0.680 288 G HN 0.873 nan 8.290 nan 0.000 0.514 289 V N 1.446 121.344 119.914 -0.026 0.000 2.333 289 V HA 0.488 4.608 4.120 -0.000 0.000 0.274 289 V C 0.567 176.642 176.094 -0.033 0.000 1.028 289 V CA -0.689 61.594 62.300 -0.027 0.000 0.851 289 V CB 1.651 33.457 31.823 -0.029 0.000 1.000 289 V HN 0.168 nan 8.190 nan 0.000 0.456 290 K N 3.970 124.351 120.400 -0.032 0.000 2.559 290 K HA 0.376 4.696 4.320 -0.000 0.000 0.236 290 K C -0.535 176.043 176.600 -0.038 0.000 1.185 290 K CA -0.035 56.227 56.287 -0.041 0.000 1.157 290 K CB 0.527 33.002 32.500 -0.041 0.000 1.782 290 K HN 0.762 nan 8.250 nan 0.000 0.419 291 T N 2.833 117.365 114.554 -0.036 0.000 2.928 291 T HA 0.275 4.625 4.350 -0.000 0.000 0.296 291 T C -2.742 171.941 174.700 -0.027 0.000 1.000 291 T CA -1.362 60.722 62.100 -0.027 0.000 0.989 291 T CB 2.084 70.942 68.868 -0.017 0.000 1.005 291 T HN 0.154 nan 8.240 nan 0.000 0.442 292 P HA 0.241 nan 4.420 nan 0.000 0.252 292 P C -0.915 176.387 177.300 0.003 0.000 1.694 292 P CA -0.057 63.035 63.100 -0.013 0.000 1.163 292 P CB -0.326 31.374 31.700 -0.001 0.000 1.934 293 L N 1.637 122.856 121.223 -0.007 0.000 2.365 293 L HA 0.462 4.802 4.340 -0.000 0.000 0.273 293 L C 0.646 177.509 176.870 -0.011 0.000 1.000 293 L CA -0.997 53.838 54.840 -0.008 0.000 0.819 293 L CB 2.801 44.845 42.059 -0.024 0.000 1.284 293 L HN -0.005 nan 8.230 nan 0.000 0.418 294 K N 2.277 122.674 120.400 -0.005 0.000 2.285 294 K HA 0.472 4.792 4.320 -0.000 0.000 0.286 294 K C -1.136 175.455 176.600 -0.015 0.000 1.072 294 K CA -0.430 55.858 56.287 0.001 0.000 0.913 294 K CB 0.977 33.490 32.500 0.021 0.000 1.067 294 K HN 0.349 nan 8.250 nan 0.000 0.479 295 V N 3.544 123.445 119.914 -0.021 0.000 2.398 295 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 295 V C -0.132 175.953 176.094 -0.014 0.000 1.026 295 V CA -0.960 61.313 62.300 -0.045 0.000 0.868 295 V CB 1.240 33.028 31.823 -0.059 0.000 0.982 295 V HN 0.868 nan 8.190 nan 0.000 0.443 296 A N 4.942 127.759 122.820 -0.005 0.000 2.271 296 A HA 0.770 5.090 4.320 -0.000 0.000 0.317 296 A C -0.568 177.056 177.584 0.066 0.000 1.245 296 A CA -0.475 51.613 52.037 0.086 0.000 0.857 296 A CB 1.069 20.225 19.000 0.261 0.000 1.175 296 A HN 0.700 nan 8.150 nan 0.000 0.512 297 V N 4.743 124.694 119.914 0.062 0.000 2.313 297 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 297 V C -0.349 175.792 176.094 0.078 0.000 1.017 297 V CA -0.388 61.942 62.300 0.051 0.000 0.823 297 V CB 0.806 32.638 31.823 0.015 0.000 1.010 297 V HN 0.866 nan 8.190 nan 0.000 0.443 298 M N 2.810 122.481 119.600 0.118 0.000 2.364 298 M HA 0.428 4.908 4.480 -0.000 0.000 0.334 298 M C 1.378 177.711 176.300 0.054 0.000 1.107 298 M CA -0.420 54.941 55.300 0.101 0.000 0.988 298 M CB 1.380 34.071 32.600 0.152 0.000 1.673 298 M HN 0.600 nan 8.290 nan 0.000 0.441 299 G N 1.806 110.621 108.800 0.025 0.000 2.443 299 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.219 299 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.219 299 G C 0.617 175.509 174.900 -0.013 0.000 1.131 299 G CA 0.719 45.820 45.100 0.001 0.000 0.775 299 G HN 0.818 nan 8.290 nan 0.000 0.547 300 C N -2.906 116.391 119.300 -0.006 0.000 3.119 300 C HA 0.791 5.251 4.460 -0.000 0.000 0.359 300 C C 1.486 176.476 174.990 0.001 0.000 1.486 300 C CA -0.257 58.750 59.018 -0.019 0.000 1.556 300 C CB 1.408 29.136 27.740 -0.020 0.000 2.063 300 C HN 0.005 nan 8.230 nan 0.000 0.454 301 V N 0.114 120.029 119.914 0.002 0.000 2.599 301 V HA 0.030 4.150 4.120 -0.000 0.000 0.237 301 V C 2.188 178.264 176.094 -0.029 0.000 1.081 301 V CA 1.404 63.730 62.300 0.043 0.000 1.107 301 V CB -0.694 31.201 31.823 0.121 0.000 0.808 301 V HN 0.838 nan 8.190 nan 0.000 0.486 302 V N 0.980 120.862 119.914 -0.053 0.000 2.302 302 V HA -0.150 3.970 4.120 -0.000 0.000 0.243 302 V C 2.021 178.048 176.094 -0.112 0.000 1.036 302 V CA 2.356 64.594 62.300 -0.103 0.000 1.020 302 V CB -0.958 30.816 31.823 -0.081 0.000 0.657 302 V HN 0.553 nan 8.190 nan 0.000 0.453 303 N N 0.539 119.189 118.700 -0.083 0.000 2.409 303 N HA 0.029 4.769 4.740 -0.000 0.000 0.179 303 N C 1.738 177.183 175.510 -0.108 0.000 1.032 303 N CA 0.954 53.953 53.050 -0.085 0.000 0.898 303 N CB -0.282 38.170 38.487 -0.058 0.000 0.971 303 N HN 0.455 nan 8.380 nan 0.000 0.441 304 A N 0.647 123.399 122.820 -0.113 0.000 1.972 304 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 304 A C 2.054 179.453 177.584 -0.308 0.000 1.169 304 A CA 0.969 52.920 52.037 -0.142 0.000 0.635 304 A CB -0.541 18.415 19.000 -0.073 0.000 0.810 304 A HN 0.219 nan 8.150 nan 0.000 0.446 305 I N -0.453 119.898 120.570 -0.365 0.000 2.252 305 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 305 I C 2.674 178.580 176.117 -0.351 0.000 1.102 305 I CA 1.154 62.132 61.300 -0.537 0.000 1.385 305 I CB -0.417 37.354 38.000 -0.382 0.000 1.064 305 I HN 0.377 nan 8.210 nan 0.000 0.414 306 G N -0.209 108.463 108.800 -0.215 0.000 2.418 306 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 306 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 306 G C 1.544 176.371 174.900 -0.122 0.000 1.158 306 G CA 0.752 45.768 45.100 -0.140 0.000 0.771 306 G HN 0.433 nan 8.290 nan 0.000 0.545 307 E N 0.394 120.517 120.200 -0.128 0.000 2.153 307 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 307 E C 1.953 178.506 176.600 -0.079 0.000 0.988 307 E CA 0.827 57.175 56.400 -0.086 0.000 0.811 307 E CB -0.129 29.528 29.700 -0.071 0.000 0.746 307 E HN 0.353 nan 8.360 nan 0.000 0.466 308 A N 0.381 123.116 122.820 -0.142 0.000 2.708 308 A HA 0.250 4.570 4.320 -0.000 0.000 0.293 308 A C 1.165 178.719 177.584 -0.049 0.000 1.303 308 A CA -0.437 51.555 52.037 -0.075 0.000 0.949 308 A CB -0.037 18.942 19.000 -0.036 0.000 1.121 308 A HN 0.118 nan 8.150 nan 0.000 0.542 309 R N 0.429 120.897 120.500 -0.053 0.000 2.113 309 R HA -0.170 4.170 4.340 -0.000 0.000 0.244 309 R C 1.069 177.401 176.300 0.053 0.000 1.142 309 R CA 1.879 57.975 56.100 -0.006 0.000 0.953 309 R CB 0.024 30.319 30.300 -0.008 0.000 0.860 309 R HN 0.499 nan 8.270 nan 0.000 0.438 310 E N -0.182 120.048 120.200 0.050 0.000 2.481 310 E HA 0.079 4.429 4.350 -0.000 0.000 0.195 310 E C 0.266 176.914 176.600 0.080 0.000 1.047 310 E CA 0.235 56.675 56.400 0.067 0.000 0.867 310 E CB 0.189 29.917 29.700 0.048 0.000 0.858 310 E HN 0.260 nan 8.360 nan 0.000 0.513 311 A N 1.712 124.588 122.820 0.093 0.000 2.407 311 A HA 0.070 4.390 4.320 -0.000 0.000 0.248 311 A C 0.779 178.380 177.584 0.028 0.000 1.082 311 A CA -0.339 51.752 52.037 0.091 0.000 0.785 311 A CB 0.505 19.608 19.000 0.172 0.000 1.020 311 A HN -0.131 nan 8.150 nan 0.000 0.489 312 D N 0.137 120.497 120.400 -0.068 0.000 2.103 312 D HA 0.036 4.676 4.640 -0.000 0.000 0.199 312 D C 0.432 176.503 176.300 -0.382 0.000 0.978 312 D CA 1.729 55.542 54.000 -0.311 0.000 0.829 312 D CB 0.157 40.852 40.800 -0.175 0.000 0.981 312 D HN 0.533 nan 8.370 nan 0.000 0.464 313 I N -1.212 119.232 120.570 -0.210 0.000 2.841 313 I HA 0.501 4.671 4.170 -0.000 0.000 0.298 313 I C -1.201 174.674 176.117 -0.403 0.000 1.304 313 I CA -0.407 60.724 61.300 -0.281 0.000 1.019 313 I CB 2.185 40.047 38.000 -0.231 0.000 1.282 313 I HN 0.087 nan 8.210 nan 0.000 0.432 314 G N 5.700 113.937 108.800 -0.937 0.000 2.550 314 G HA2 0.531 4.491 3.960 -0.000 0.000 0.293 314 G HA3 0.531 4.491 3.960 -0.000 0.000 0.293 314 G C -2.320 171.875 174.900 -1.175 0.000 1.402 314 G CA -0.766 43.729 45.100 -1.008 0.000 0.784 314 G HN 0.563 nan 8.290 nan 0.000 0.482 315 L N 0.757 121.709 121.223 -0.453 0.000 2.325 315 L HA 0.676 5.016 4.340 -0.000 0.000 0.281 315 L C 0.420 177.445 176.870 0.257 0.000 1.004 315 L CA -0.948 53.837 54.840 -0.092 0.000 0.823 315 L CB 2.095 44.126 42.059 -0.047 0.000 1.236 315 L HN 0.709 nan 8.230 nan 0.000 0.415 316 A N 3.094 126.189 122.820 0.458 0.000 2.478 316 A HA 0.436 4.756 4.320 -0.000 0.000 0.327 316 A C -0.193 177.503 177.584 0.186 0.000 1.431 316 A CA -0.399 51.860 52.037 0.371 0.000 1.014 316 A CB -0.145 19.080 19.000 0.376 0.000 1.143 316 A HN 0.765 nan 8.150 nan 0.000 0.532 317 C N 2.637 121.975 119.300 0.064 0.000 2.499 317 C HA 0.629 5.088 4.460 -0.000 0.000 0.386 317 C C 1.366 176.226 174.990 -0.217 0.000 1.293 317 C CA 0.001 58.978 59.018 -0.068 0.000 1.884 317 C CB -0.058 27.652 27.740 -0.050 0.000 2.509 317 C HN 0.937 nan 8.230 nan 0.000 0.566 318 G N 2.357 110.828 108.800 -0.547 0.000 2.601 318 G HA2 0.515 4.475 3.960 -0.000 0.000 0.317 318 G HA3 0.515 4.475 3.960 -0.000 0.000 0.317 318 G C 0.707 175.281 174.900 -0.544 0.000 1.246 318 G CA -0.554 44.063 45.100 -0.804 0.000 1.012 318 G HN 0.782 nan 8.290 nan 0.000 0.494 319 R N -1.455 118.847 120.500 -0.330 0.000 2.083 319 R HA 0.060 4.400 4.340 -0.000 0.000 0.237 319 R C 1.675 177.944 176.300 -0.051 0.000 1.137 319 R CA 2.371 58.407 56.100 -0.107 0.000 0.951 319 R CB -0.571 29.726 30.300 -0.004 0.000 0.851 319 R HN 0.545 nan 8.270 nan 0.000 0.434 320 G N -1.194 107.630 108.800 0.039 0.000 3.377 320 G HA2 0.338 4.298 3.960 -0.000 0.000 0.257 320 G HA3 0.338 4.298 3.960 -0.000 0.000 0.257 320 G C -0.256 174.768 174.900 0.208 0.000 1.038 320 G CA -0.103 45.073 45.100 0.126 0.000 0.809 320 G HN 0.400 nan 8.290 nan 0.000 0.526 321 F N -1.802 118.162 119.950 0.023 0.000 2.923 321 F HA 0.884 5.411 4.527 -0.000 0.000 0.323 321 F C -0.747 175.075 175.800 0.037 0.000 1.189 321 F CA -1.664 56.341 58.000 0.008 0.000 0.930 321 F CB 1.244 40.241 39.000 -0.005 0.000 1.414 321 F HN 0.169 nan 8.300 nan 0.000 0.496 322 A N -0.337 122.607 122.820 0.206 0.000 2.594 322 A HA 0.611 4.931 4.320 -0.000 0.000 0.295 322 A C -2.642 175.118 177.584 0.293 0.000 1.071 322 A CA -0.639 51.493 52.037 0.158 0.000 0.685 322 A CB 0.818 19.855 19.000 0.061 0.000 1.285 322 A HN 0.780 nan 8.150 nan 0.000 0.405 323 W N 1.175 122.623 121.300 0.247 0.000 2.335 323 W HA 0.544 5.204 4.660 0.001 0.000 0.307 323 W C -0.051 176.580 176.519 0.187 0.000 1.117 323 W CA 0.008 57.494 57.345 0.236 0.000 1.228 323 W CB 1.652 31.267 29.460 0.259 0.000 1.240 323 W HN 0.613 nan 8.180 nan 0.000 0.468 324 L N 7.317 128.672 121.223 0.221 0.000 2.361 324 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 324 L C -0.586 176.410 176.870 0.210 0.000 1.113 324 L CA -0.068 54.812 54.840 0.067 0.000 0.849 324 L CB -0.600 41.445 42.059 -0.024 0.000 1.155 324 L HN 0.268 nan 8.230 nan 0.000 0.452 325 F N 2.787 122.814 119.950 0.130 0.000 2.561 325 F HA 0.721 5.249 4.527 0.001 0.000 0.321 325 F C -0.643 175.181 175.800 0.040 0.000 1.065 325 F CA -1.182 56.884 58.000 0.110 0.000 0.934 325 F CB 1.282 40.343 39.000 0.102 0.000 1.215 325 F HN 0.433 nan 8.300 nan 0.000 0.471 326 K N 2.156 122.710 120.400 0.256 0.000 2.613 326 K HA 0.259 4.579 4.320 -0.000 0.000 0.248 326 K C -0.782 175.932 176.600 0.190 0.000 0.959 326 K CA -0.609 55.736 56.287 0.097 0.000 0.855 326 K CB 0.336 32.898 32.500 0.103 0.000 1.143 326 K HN 0.929 nan 8.250 nan 0.000 0.437 327 H N 2.084 121.254 119.070 0.167 0.000 2.770 327 H HA -0.205 4.351 4.556 -0.000 0.000 0.309 327 H C 0.690 176.082 175.328 0.108 0.000 1.206 327 H CA 1.442 57.562 56.048 0.120 0.000 1.147 327 H CB -1.195 28.612 29.762 0.075 0.000 1.422 327 H HN 1.158 nan 8.280 nan 0.000 0.420 328 G N -0.023 108.897 108.800 0.200 0.000 2.176 328 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 328 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 328 G C 0.235 175.172 174.900 0.061 0.000 0.979 328 G CA 0.655 45.801 45.100 0.076 0.000 0.641 328 G HN 0.778 nan 8.290 nan 0.000 0.530 329 K N -0.033 120.452 120.400 0.142 0.000 2.345 329 K HA 0.704 5.024 4.320 -0.000 0.000 0.255 329 K C -3.336 173.386 176.600 0.202 0.000 0.934 329 K CA -2.447 53.913 56.287 0.123 0.000 0.801 329 K CB 3.090 35.654 32.500 0.107 0.000 1.137 329 K HN 0.010 nan 8.250 nan 0.000 0.424 330 P HA 0.187 nan 4.420 nan 0.000 0.280 330 P C -0.130 177.389 177.300 0.365 0.000 1.244 330 P CA -0.440 62.858 63.100 0.330 0.000 0.784 330 P CB 0.845 32.648 31.700 0.173 0.000 0.913 331 I N 2.085 122.885 120.570 0.384 0.000 2.522 331 I HA 0.091 4.261 4.170 -0.000 0.000 0.240 331 I C 0.913 177.168 176.117 0.231 0.000 1.078 331 I CA 0.945 62.393 61.300 0.248 0.000 1.422 331 I CB -0.128 37.953 38.000 0.136 0.000 1.188 331 I HN 0.370 nan 8.210 nan 0.000 0.442 332 K N 0.674 121.114 120.400 0.068 0.000 2.579 332 K HA 0.404 4.724 4.320 -0.000 0.000 0.284 332 K C -1.105 174.908 176.600 -0.979 0.000 0.990 332 K CA -0.934 55.118 56.287 -0.391 0.000 0.880 332 K CB 2.007 34.375 32.500 -0.220 0.000 1.488 332 K HN -0.222 nan 8.250 nan 0.000 0.425 333 K N 1.736 121.279 120.400 -1.428 0.000 2.234 333 K HA 0.375 4.695 4.320 -0.000 0.000 0.282 333 K C -1.170 175.110 176.600 -0.533 0.000 1.039 333 K CA -0.606 54.906 56.287 -1.291 0.000 0.928 333 K CB 1.174 32.955 32.500 -1.198 0.000 1.039 333 K HN 0.497 nan 8.250 nan 0.000 0.470 334 V N 2.861 122.600 119.914 -0.292 0.000 2.841 334 V HA 0.159 4.279 4.120 -0.000 0.000 0.310 334 V C -0.460 175.628 176.094 -0.009 0.000 1.090 334 V CA -1.215 61.005 62.300 -0.132 0.000 0.930 334 V CB 1.863 33.626 31.823 -0.100 0.000 1.014 334 V HN 0.824 nan 8.190 nan 0.000 0.425 335 D N 1.171 121.568 120.400 -0.006 0.000 2.349 335 D HA 0.070 4.710 4.640 -0.000 0.000 0.239 335 D C 0.955 177.283 176.300 0.046 0.000 1.315 335 D CA -0.060 53.968 54.000 0.046 0.000 0.937 335 D CB 0.547 41.355 40.800 0.014 0.000 1.133 335 D HN 0.666 nan 8.370 nan 0.000 0.489 336 E N -0.483 119.746 120.200 0.048 0.000 2.608 336 E HA -0.021 4.329 4.350 -0.000 0.000 0.213 336 E C -0.319 176.285 176.600 0.006 0.000 1.356 336 E CA 0.329 56.743 56.400 0.023 0.000 1.201 336 E CB -0.201 29.512 29.700 0.022 0.000 1.210 336 E HN 0.106 nan 8.360 nan 0.000 0.456 337 S N 0.319 116.019 115.700 0.000 0.000 2.825 337 S HA 0.003 4.473 4.470 -0.000 0.000 0.242 337 S C 0.841 175.430 174.600 -0.019 0.000 0.980 337 S CA -0.539 57.654 58.200 -0.011 0.000 1.107 337 S CB 0.319 63.511 63.200 -0.012 0.000 1.172 337 S HN 0.395 nan 8.310 nan 0.000 0.483 338 E N 0.941 121.130 120.200 -0.017 0.000 2.299 338 E HA 0.051 4.401 4.350 -0.000 0.000 0.193 338 E C 1.450 178.028 176.600 -0.037 0.000 0.998 338 E CA 0.464 56.848 56.400 -0.027 0.000 0.851 338 E CB -0.122 29.569 29.700 -0.014 0.000 0.795 338 E HN 0.457 nan 8.360 nan 0.000 0.492 339 M N 1.548 121.128 119.600 -0.032 0.000 2.123 339 M HA -0.103 4.377 4.480 -0.000 0.000 0.263 339 M C 2.618 178.896 176.300 -0.037 0.000 1.069 339 M CA 1.470 56.748 55.300 -0.037 0.000 1.133 339 M CB -0.296 32.286 32.600 -0.030 0.000 1.356 339 M HN 0.164 nan 8.290 nan 0.000 0.415 340 V N -2.316 117.579 119.914 -0.031 0.000 2.490 340 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 340 V C 1.352 177.426 176.094 -0.033 0.000 1.061 340 V CA 2.354 64.636 62.300 -0.029 0.000 1.064 340 V CB -1.097 30.712 31.823 -0.024 0.000 0.670 340 V HN 0.326 nan 8.190 nan 0.000 0.461 341 D N 0.011 120.388 120.400 -0.038 0.000 2.194 341 D HA -0.111 4.529 4.640 -0.000 0.000 0.204 341 D C 2.221 178.492 176.300 -0.049 0.000 0.964 341 D CA 1.110 55.085 54.000 -0.042 0.000 0.846 341 D CB -0.037 40.734 40.800 -0.048 0.000 0.962 341 D HN 0.700 nan 8.370 nan 0.000 0.490 342 E N -0.170 119.996 120.200 -0.058 0.000 2.072 342 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 342 E C 1.998 178.561 176.600 -0.063 0.000 0.985 342 E CA 0.502 56.858 56.400 -0.074 0.000 0.801 342 E CB -0.020 29.627 29.700 -0.089 0.000 0.750 342 E HN 0.201 nan 8.360 nan 0.000 0.452 343 L N 1.250 122.443 121.223 -0.050 0.000 2.046 343 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 343 L C 2.351 179.201 176.870 -0.034 0.000 1.077 343 L CA 1.376 56.192 54.840 -0.040 0.000 0.747 343 L CB -0.565 41.474 42.059 -0.033 0.000 0.896 343 L HN 0.253 nan 8.230 nan 0.000 0.432 344 L N -0.719 120.485 121.223 -0.032 0.000 2.079 344 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 344 L C 2.523 179.379 176.870 -0.024 0.000 1.081 344 L CA 1.623 56.448 54.840 -0.025 0.000 0.752 344 L CB -0.277 41.767 42.059 -0.025 0.000 0.896 344 L HN 0.262 nan 8.230 nan 0.000 0.433 345 K N 0.134 120.516 120.400 -0.031 0.000 2.155 345 K HA -0.157 4.163 4.320 -0.000 0.000 0.203 345 K C 1.859 178.445 176.600 -0.024 0.000 1.052 345 K CA 1.367 57.638 56.287 -0.026 0.000 0.948 345 K CB 0.029 32.508 32.500 -0.036 0.000 0.728 345 K HN 0.360 nan 8.250 nan 0.000 0.448 346 E N -0.308 119.872 120.200 -0.033 0.000 2.107 346 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 346 E C 1.748 178.338 176.600 -0.017 0.000 0.982 346 E CA 1.107 57.489 56.400 -0.029 0.000 0.809 346 E CB -0.037 29.639 29.700 -0.040 0.000 0.756 346 E HN 0.294 nan 8.360 nan 0.000 0.459 347 I N 0.965 121.525 120.570 -0.016 0.000 2.493 347 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 347 I C 2.162 178.276 176.117 -0.004 0.000 1.160 347 I CA 1.051 62.344 61.300 -0.010 0.000 1.445 347 I CB -0.142 37.851 38.000 -0.012 0.000 1.086 347 I HN 0.086 nan 8.210 nan 0.000 0.433 348 Q N 0.268 120.066 119.800 -0.004 0.000 2.331 348 Q HA 0.001 4.341 4.340 -0.000 0.000 0.203 348 Q C 0.643 176.650 176.000 0.012 0.000 0.944 348 Q CA 0.251 56.056 55.803 0.003 0.000 0.892 348 Q CB 0.120 28.860 28.738 0.003 0.000 0.983 348 Q HN 0.483 nan 8.270 nan 0.000 0.482 349 N N 0.000 118.707 118.700 0.012 0.000 1.763 349 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 349 N CA 0.000 53.066 53.050 0.027 0.000 0.885 349 N CB 0.000 38.502 38.487 0.026 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667