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 3a3e_1_A DATA FIRST_RESID 27 DATA SEQUENCE MINVSDLTQK LPEGSNAGVI AKNINQNQII ADYNGSTFML PASTQKVFTA DATA SEQUENCE VAAKLALGDQ FQFETALLSN GKIQNGNLDG NLIVSFTGDP DLTRGQLYSL DATA SEQUENCE LAELKKQGIK KINGDLVLDT SVXXXXXXXX XXXXXXXTMc FNSPPAAANI DATA SEQUENCE DNNcFYAELD ANKNPGEIVK INVPAQFPIQ VFGQVYVADS NEAPYcQLDV DATA SEQUENCE VVHDNNRYQV KGcLARQYKP FGLSFAVQNT DAYAAAIIQR QLRKLGIEFN DATA SEQUENCE GKVLLPQKPQ QGQLLAKHLS KPLPDLLKKM MKKSDNQIAD SLFRAVAFNY DATA SEQUENCE YKRPASFQLG TLAVKSILQK QGIRFGNSIL ADGSGLSRHN LVAPKTMLSV DATA SEQUENCE LEYIAKNEDK LHLMETFPIA GVDGTISGRG GLISPPLVKN VIAKTGSLKG DATA SEQUENCE VYNLAGFMTN ARGEKVAFVQ FINGYSTGDL ESKTKRAPLV QFERNLYNEL DATA SEQUENCE YKY 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 27 M HA 0.000 nan 4.480 nan 0.000 0.227 27 M C 0.000 176.347 176.300 0.078 0.000 1.140 27 M CA 0.000 55.350 55.300 0.084 0.000 0.988 27 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 28 I N 2.125 122.631 120.570 -0.107 0.000 2.775 28 I HA -0.062 4.108 4.170 -0.001 0.000 0.290 28 I C 0.642 176.735 176.117 -0.040 0.000 1.203 28 I CA 0.173 61.440 61.300 -0.054 0.000 1.433 28 I CB 0.040 37.932 38.000 -0.180 0.000 1.354 28 I HN 0.516 nan 8.210 nan 0.000 0.579 29 N N 6.480 125.165 118.700 -0.026 0.000 2.807 29 N HA 0.086 4.826 4.740 -0.001 0.000 0.259 29 N C 0.574 176.020 175.510 -0.106 0.000 1.149 29 N CA -0.071 52.956 53.050 -0.037 0.000 1.042 29 N CB 0.695 39.173 38.487 -0.016 0.000 1.367 29 N HN 0.433 nan 8.380 nan 0.000 0.516 30 V N 1.611 121.429 119.914 -0.161 0.000 2.626 30 V HA -0.175 3.944 4.120 -0.001 0.000 0.252 30 V C 2.351 178.179 176.094 -0.444 0.000 1.067 30 V CA 1.780 63.904 62.300 -0.292 0.000 1.081 30 V CB -0.711 30.917 31.823 -0.326 0.000 0.686 30 V HN 0.706 nan 8.190 nan 0.000 0.468 31 S N 0.228 115.653 115.700 -0.458 0.000 2.400 31 S HA -0.289 4.181 4.470 -0.001 0.000 0.232 31 S C 1.813 176.321 174.600 -0.155 0.000 1.025 31 S CA 2.167 60.151 58.200 -0.360 0.000 0.993 31 S CB -0.394 62.786 63.200 -0.032 0.000 0.808 31 S HN 0.680 nan 8.310 nan 0.000 0.478 32 D N 0.560 120.901 120.400 -0.100 0.000 2.149 32 D HA 0.024 4.664 4.640 -0.001 0.000 0.201 32 D C 1.947 178.226 176.300 -0.035 0.000 0.972 32 D CA 1.017 54.987 54.000 -0.050 0.000 0.835 32 D CB -0.244 40.535 40.800 -0.036 0.000 0.966 32 D HN 0.499 nan 8.370 nan 0.000 0.476 33 L N 0.188 121.381 121.223 -0.049 0.000 2.083 33 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 33 L C 2.659 179.642 176.870 0.188 0.000 1.083 33 L CA 1.588 56.443 54.840 0.024 0.000 0.752 33 L CB -1.420 40.578 42.059 -0.101 0.000 0.899 33 L HN 0.181 nan 8.230 nan 0.000 0.433 34 T N -2.804 111.806 114.554 0.095 0.000 2.822 34 T HA -0.232 4.118 4.350 -0.001 0.000 0.270 34 T C 1.810 176.512 174.700 0.003 0.000 1.064 34 T CA 0.986 63.093 62.100 0.012 0.000 1.131 34 T CB -0.324 68.484 68.868 -0.099 0.000 0.858 34 T HN 0.291 nan 8.240 nan 0.000 0.483 35 Q N 0.780 120.586 119.800 0.009 0.000 2.325 35 Q HA -0.084 4.256 4.340 -0.001 0.000 0.211 35 Q C 2.039 178.044 176.000 0.009 0.000 0.988 35 Q CA 1.338 57.144 55.803 0.003 0.000 0.887 35 Q CB -0.387 28.353 28.738 0.003 0.000 0.915 35 Q HN 0.467 nan 8.270 nan 0.000 0.440 36 K N 0.022 120.450 120.400 0.047 0.000 2.305 36 K HA 0.131 4.451 4.320 -0.001 0.000 0.199 36 K C 0.738 177.351 176.600 0.022 0.000 1.047 36 K CA 0.130 56.451 56.287 0.057 0.000 0.976 36 K CB 0.029 32.612 32.500 0.139 0.000 0.765 36 K HN 0.132 nan 8.250 nan 0.000 0.474 37 L N 1.701 122.905 121.223 -0.031 0.000 2.453 37 L HA 0.201 4.541 4.340 -0.001 0.000 0.261 37 L C -1.937 174.830 176.870 -0.172 0.000 1.179 37 L CA -2.207 52.562 54.840 -0.118 0.000 0.813 37 L CB 0.015 41.956 42.059 -0.197 0.000 1.110 37 L HN -0.073 nan 8.230 nan 0.000 0.466 38 P HA -0.088 nan 4.420 nan 0.000 0.264 38 P C -0.620 176.561 177.300 -0.198 0.000 1.179 38 P CA 0.054 62.965 63.100 -0.315 0.000 0.763 38 P CB 0.315 31.677 31.700 -0.564 0.000 0.806 39 E N 1.782 121.902 120.200 -0.133 0.000 2.480 39 E HA 0.189 4.539 4.350 -0.001 0.000 0.258 39 E C 1.144 177.693 176.600 -0.084 0.000 0.984 39 E CA 1.052 57.401 56.400 -0.086 0.000 0.930 39 E CB -0.573 29.090 29.700 -0.062 0.000 0.936 39 E HN 0.725 nan 8.360 nan 0.000 0.466 40 G N 3.017 111.784 108.800 -0.055 0.000 2.284 40 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.201 40 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.201 40 G C 0.053 174.942 174.900 -0.019 0.000 0.998 40 G CA 0.069 45.148 45.100 -0.035 0.000 0.651 40 G HN 0.771 nan 8.290 nan 0.000 0.489 41 S N -0.145 115.537 115.700 -0.030 0.000 2.693 41 S HA 0.694 5.164 4.470 -0.001 0.000 0.276 41 S C -0.307 174.309 174.600 0.028 0.000 1.192 41 S CA -0.502 57.700 58.200 0.003 0.000 0.994 41 S CB 2.244 65.441 63.200 -0.006 0.000 1.012 41 S HN 0.490 nan 8.310 nan 0.000 0.550 42 N N -0.487 118.247 118.700 0.056 0.000 2.238 42 N HA 0.575 5.315 4.740 -0.001 0.000 0.302 42 N C -1.520 174.057 175.510 0.112 0.000 1.072 42 N CA -0.565 52.534 53.050 0.081 0.000 0.792 42 N CB 2.024 40.551 38.487 0.067 0.000 1.425 42 N HN 0.871 nan 8.380 nan 0.000 0.478 43 A N 1.331 124.261 122.820 0.183 0.000 2.350 43 A HA 0.741 5.060 4.320 -0.001 0.000 0.324 43 A C -0.255 177.509 177.584 0.299 0.000 1.118 43 A CA -0.646 51.525 52.037 0.224 0.000 0.783 43 A CB 1.394 20.494 19.000 0.166 0.000 1.236 43 A HN 0.587 nan 8.150 nan 0.000 0.457 44 G N 0.333 109.302 108.800 0.283 0.000 2.487 44 G HA2 0.563 4.523 3.960 -0.001 0.000 0.314 44 G HA3 0.563 4.523 3.960 -0.001 0.000 0.314 44 G C -1.287 173.728 174.900 0.191 0.000 1.267 44 G CA -0.331 44.910 45.100 0.235 0.000 0.937 44 G HN 0.832 nan 8.290 nan 0.000 0.481 45 V N 3.771 123.813 119.914 0.213 0.000 2.638 45 V HA 0.645 4.765 4.120 -0.001 0.000 0.306 45 V C -0.479 175.655 176.094 0.067 0.000 1.052 45 V CA -0.754 61.620 62.300 0.123 0.000 0.885 45 V CB 1.842 33.751 31.823 0.142 0.000 0.999 45 V HN 0.771 nan 8.190 nan 0.000 0.424 46 I N 3.081 123.661 120.570 0.016 0.000 2.827 46 I HA 0.879 5.049 4.170 -0.001 0.000 0.298 46 I C -1.049 175.077 176.117 0.016 0.000 1.235 46 I CA -0.542 60.760 61.300 0.004 0.000 1.021 46 I CB 2.243 40.236 38.000 -0.011 0.000 1.259 46 I HN 0.769 nan 8.210 nan 0.000 0.427 47 A N 6.688 129.509 122.820 0.001 0.000 2.488 47 A HA 0.592 4.911 4.320 -0.001 0.000 0.295 47 A C -1.633 175.950 177.584 -0.002 0.000 1.045 47 A CA -0.668 51.385 52.037 0.028 0.000 0.703 47 A CB 1.777 20.788 19.000 0.019 0.000 1.271 47 A HN 0.653 nan 8.150 nan 0.000 0.400 48 K N 1.882 122.294 120.400 0.020 0.000 2.259 48 K HA 0.371 4.691 4.320 -0.001 0.000 0.252 48 K C -1.000 175.629 176.600 0.048 0.000 0.936 48 K CA -0.683 55.617 56.287 0.020 0.000 0.810 48 K CB 1.205 33.718 32.500 0.021 0.000 1.143 48 K HN 0.722 nan 8.250 nan 0.000 0.427 49 N N 5.289 124.017 118.700 0.047 0.000 2.439 49 N HA 0.118 4.858 4.740 -0.001 0.000 0.249 49 N C 0.692 176.239 175.510 0.062 0.000 1.003 49 N CA -0.065 53.026 53.050 0.069 0.000 0.942 49 N CB 0.639 39.170 38.487 0.074 0.000 1.115 49 N HN 0.696 nan 8.380 nan 0.000 0.505 50 I N 3.021 123.633 120.570 0.071 0.000 2.202 50 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 50 I C 2.045 178.188 176.117 0.043 0.000 1.091 50 I CA 0.609 61.944 61.300 0.058 0.000 1.368 50 I CB -0.175 37.865 38.000 0.067 0.000 1.058 50 I HN 0.577 nan 8.210 nan 0.000 0.410 51 N N 0.667 119.393 118.700 0.043 0.000 2.060 51 N HA -0.289 4.450 4.740 -0.001 0.000 0.195 51 N C 1.731 177.259 175.510 0.029 0.000 1.028 51 N CA 1.716 54.785 53.050 0.031 0.000 0.861 51 N CB -0.297 38.209 38.487 0.031 0.000 1.029 51 N HN 0.550 nan 8.380 nan 0.000 0.428 52 Q N 0.091 119.913 119.800 0.037 0.000 2.424 52 Q HA 0.084 4.424 4.340 -0.001 0.000 0.204 52 Q C -0.078 175.942 176.000 0.032 0.000 0.933 52 Q CA -0.235 55.588 55.803 0.034 0.000 0.929 52 Q CB 0.273 29.037 28.738 0.043 0.000 1.037 52 Q HN 0.223 nan 8.270 nan 0.000 0.511 53 N N 1.096 119.816 118.700 0.034 0.000 2.754 53 N HA -0.148 4.592 4.740 -0.001 0.000 0.248 53 N C -1.406 174.122 175.510 0.030 0.000 1.093 53 N CA 0.618 53.686 53.050 0.030 0.000 0.699 53 N CB -0.512 37.990 38.487 0.025 0.000 1.016 53 N HN 0.217 nan 8.380 nan 0.000 0.552 54 Q N 0.624 120.446 119.800 0.036 0.000 2.333 54 Q HA 0.394 4.734 4.340 -0.001 0.000 0.267 54 Q C 0.340 176.352 176.000 0.020 0.000 1.012 54 Q CA -0.603 55.221 55.803 0.036 0.000 0.824 54 Q CB 1.577 30.351 28.738 0.059 0.000 1.290 54 Q HN 0.237 nan 8.270 nan 0.000 0.449 55 I N 4.802 125.376 120.570 0.007 0.000 2.496 55 I HA 0.070 4.240 4.170 -0.001 0.000 0.285 55 I C 1.469 177.553 176.117 -0.056 0.000 1.080 55 I CA 0.374 61.663 61.300 -0.018 0.000 1.404 55 I CB 0.426 38.419 38.000 -0.011 0.000 1.403 55 I HN 0.678 nan 8.210 nan 0.000 0.539 56 I N 2.378 122.868 120.570 -0.133 0.000 4.240 56 I HA 0.549 4.719 4.170 -0.001 0.000 0.331 56 I C 0.403 176.285 176.117 -0.391 0.000 1.381 56 I CA -0.166 60.933 61.300 -0.336 0.000 1.136 56 I CB 0.781 38.456 38.000 -0.541 0.000 1.137 56 I HN 0.445 nan 8.210 nan 0.000 0.411 57 A N 1.091 123.790 122.820 -0.202 0.000 2.488 57 A HA 0.693 5.013 4.320 -0.001 0.000 0.295 57 A C -1.850 175.709 177.584 -0.041 0.000 1.045 57 A CA -0.266 51.690 52.037 -0.134 0.000 0.703 57 A CB 1.505 20.413 19.000 -0.153 0.000 1.271 57 A HN 0.180 nan 8.150 nan 0.000 0.400 58 D N 1.146 121.554 120.400 0.014 0.000 2.337 58 D HA 0.348 4.988 4.640 -0.001 0.000 0.238 58 D C -2.141 174.229 176.300 0.118 0.000 1.331 58 D CA 0.181 54.207 54.000 0.044 0.000 0.967 58 D CB 0.674 41.482 40.800 0.013 0.000 1.382 58 D HN 0.419 nan 8.370 nan 0.000 0.549 59 Y N 3.461 123.753 120.300 -0.014 0.000 2.329 59 Y HA 0.276 4.826 4.550 -0.000 0.000 0.328 59 Y C 0.261 176.170 175.900 0.014 0.000 0.992 59 Y CA -0.782 57.319 58.100 0.003 0.000 1.151 59 Y CB 0.766 39.236 38.460 0.016 0.000 1.150 59 Y HN 0.206 nan 8.280 nan 0.000 0.450 60 N N 3.010 121.453 118.700 -0.428 0.000 2.701 60 N HA -0.219 4.521 4.740 -0.001 0.000 0.250 60 N C 1.244 176.702 175.510 -0.086 0.000 1.046 60 N CA 1.172 54.062 53.050 -0.267 0.000 0.733 60 N CB -0.883 37.435 38.487 -0.280 0.000 0.973 60 N HN 1.035 nan 8.380 nan 0.000 0.541 61 G N -1.179 107.589 108.800 -0.054 0.000 2.537 61 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.220 61 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.220 61 G C 1.255 176.140 174.900 -0.024 0.000 1.111 61 G CA 1.153 46.243 45.100 -0.017 0.000 0.748 61 G HN 0.431 nan 8.290 nan 0.000 0.564 62 S N -0.932 114.727 115.700 -0.069 0.000 2.632 62 S HA 0.149 4.618 4.470 -0.001 0.000 0.237 62 S C 0.684 175.155 174.600 -0.215 0.000 1.037 62 S CA -0.295 57.829 58.200 -0.128 0.000 1.009 62 S CB 0.662 63.776 63.200 -0.143 0.000 0.974 62 S HN 0.255 nan 8.310 nan 0.000 0.544 63 T N 3.606 118.085 114.554 -0.126 0.000 2.834 63 T HA 0.306 4.656 4.350 -0.001 0.000 0.298 63 T C -0.157 174.549 174.700 0.010 0.000 0.966 63 T CA 0.029 62.062 62.100 -0.113 0.000 1.141 63 T CB -0.144 68.701 68.868 -0.038 0.000 0.905 63 T HN 0.030 nan 8.240 nan 0.000 0.535 64 F N 3.470 123.461 119.950 0.068 0.000 2.563 64 F HA 0.406 4.932 4.527 -0.000 0.000 0.363 64 F C 0.841 176.662 175.800 0.035 0.000 1.123 64 F CA -0.289 57.754 58.000 0.070 0.000 1.307 64 F CB -0.035 38.990 39.000 0.042 0.000 1.115 64 F HN 0.394 nan 8.300 nan 0.000 0.592 65 M N 2.137 121.850 119.600 0.188 0.000 3.008 65 M HA 0.382 4.862 4.480 -0.001 0.000 0.271 65 M C -1.460 174.730 176.300 -0.183 0.000 1.265 65 M CA -0.888 54.415 55.300 0.006 0.000 0.817 65 M CB 2.047 34.669 32.600 0.036 0.000 1.638 65 M HN 0.142 nan 8.290 nan 0.000 0.479 66 L N 3.097 124.185 121.223 -0.226 0.000 2.315 66 L HA 0.256 4.596 4.340 -0.001 0.000 0.283 66 L C -1.522 175.036 176.870 -0.519 0.000 1.089 66 L CA -1.397 53.272 54.840 -0.285 0.000 0.833 66 L CB 0.137 42.073 42.059 -0.204 0.000 1.170 66 L HN 0.409 nan 8.230 nan 0.000 0.442 67 P HA -0.132 nan 4.420 nan 0.000 0.225 67 P C 0.943 178.100 177.300 -0.238 0.000 1.156 67 P CA 1.101 63.821 63.100 -0.634 0.000 0.787 67 P CB 0.386 31.946 31.700 -0.233 0.000 0.802 68 A N 0.520 123.223 122.820 -0.196 0.000 5.778 68 A HA -0.283 4.037 4.320 -0.001 0.000 0.313 68 A C 1.836 179.375 177.584 -0.075 0.000 1.849 68 A CA 1.921 53.880 52.037 -0.130 0.000 0.746 68 A CB -2.343 16.571 19.000 -0.143 0.000 1.308 68 A HN 0.224 nan 8.150 nan 0.000 0.397 69 S N 0.276 115.941 115.700 -0.057 0.000 2.584 69 S HA -0.023 4.447 4.470 -0.001 0.000 0.240 69 S C 1.830 176.418 174.600 -0.019 0.000 0.975 69 S CA 1.836 60.015 58.200 -0.034 0.000 0.949 69 S CB -0.844 62.341 63.200 -0.025 0.000 0.761 69 S HN 1.545 nan 8.310 nan 0.000 0.536 70 T N -0.107 114.453 114.554 0.010 0.000 3.007 70 T HA -0.138 4.211 4.350 -0.001 0.000 0.270 70 T C 1.579 176.245 174.700 -0.056 0.000 1.107 70 T CA 1.100 63.211 62.100 0.018 0.000 1.118 70 T CB -0.361 68.591 68.868 0.140 0.000 0.889 70 T HN 0.448 nan 8.240 nan 0.000 0.506 71 Q N 1.653 121.436 119.800 -0.028 0.000 2.291 71 Q HA -0.081 4.259 4.340 -0.001 0.000 0.206 71 Q C 1.901 177.890 176.000 -0.018 0.000 0.976 71 Q CA 1.271 57.074 55.803 -0.000 0.000 0.875 71 Q CB -0.402 28.388 28.738 0.086 0.000 0.927 71 Q HN 0.633 nan 8.270 nan 0.000 0.450 72 K N -0.583 119.795 120.400 -0.036 0.000 2.519 72 K HA -0.081 4.239 4.320 -0.001 0.000 0.196 72 K C 1.682 178.254 176.600 -0.046 0.000 1.041 72 K CA 0.864 57.141 56.287 -0.016 0.000 0.954 72 K CB 0.088 32.574 32.500 -0.025 0.000 0.774 72 K HN 0.068 nan 8.250 nan 0.000 0.480 73 V N 0.885 120.716 119.914 -0.139 0.000 2.307 73 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 73 V C 1.807 177.867 176.094 -0.058 0.000 1.045 73 V CA 1.675 63.884 62.300 -0.152 0.000 1.024 73 V CB -0.508 31.180 31.823 -0.224 0.000 0.651 73 V HN 0.160 nan 8.190 nan 0.000 0.449 74 F N 0.961 120.987 119.950 0.127 0.000 2.095 74 F HA -0.195 4.331 4.527 -0.000 0.000 0.298 74 F C 2.661 178.536 175.800 0.125 0.000 1.104 74 F CA 1.964 60.055 58.000 0.152 0.000 1.232 74 F CB -1.829 37.288 39.000 0.194 0.000 0.987 74 F HN 0.097 nan 8.300 nan 0.000 0.475 75 T N 0.050 114.782 114.554 0.297 0.000 2.759 75 T HA -0.191 4.158 4.350 -0.001 0.000 0.269 75 T C 2.277 177.060 174.700 0.139 0.000 1.042 75 T CA 1.340 63.577 62.100 0.229 0.000 1.140 75 T CB -0.743 68.247 68.868 0.203 0.000 0.864 75 T HN 0.306 nan 8.240 nan 0.000 0.455 76 A N 1.051 123.933 122.820 0.103 0.000 1.877 76 A HA -0.042 4.278 4.320 -0.001 0.000 0.216 76 A C 2.596 180.236 177.584 0.093 0.000 1.186 76 A CA 1.415 53.496 52.037 0.073 0.000 0.620 76 A CB -0.963 18.055 19.000 0.030 0.000 0.822 76 A HN 0.370 nan 8.150 nan 0.000 0.443 77 V N -0.181 119.811 119.914 0.131 0.000 2.358 77 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 77 V C 3.009 179.150 176.094 0.078 0.000 1.047 77 V CA 1.800 64.186 62.300 0.142 0.000 1.035 77 V CB -1.263 30.670 31.823 0.183 0.000 0.658 77 V HN 0.601 nan 8.190 nan 0.000 0.452 78 A N 0.105 122.962 122.820 0.062 0.000 1.930 78 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 78 A C 2.420 179.963 177.584 -0.068 0.000 1.175 78 A CA 1.964 53.986 52.037 -0.026 0.000 0.627 78 A CB -0.690 18.292 19.000 -0.031 0.000 0.815 78 A HN 0.549 nan 8.150 nan 0.000 0.443 79 A N -0.330 122.468 122.820 -0.036 0.000 1.873 79 A HA -0.120 4.200 4.320 -0.001 0.000 0.215 79 A C 2.125 179.667 177.584 -0.070 0.000 1.186 79 A CA 1.681 53.663 52.037 -0.092 0.000 0.616 79 A CB -0.389 18.570 19.000 -0.067 0.000 0.823 79 A HN 0.335 nan 8.150 nan 0.000 0.442 80 K N -0.201 120.197 120.400 -0.002 0.000 2.044 80 K HA -0.138 4.181 4.320 -0.001 0.000 0.210 80 K C 1.910 178.513 176.600 0.004 0.000 1.049 80 K CA 1.597 57.897 56.287 0.022 0.000 0.927 80 K CB -0.672 31.864 32.500 0.060 0.000 0.713 80 K HN 0.569 nan 8.250 nan 0.000 0.443 81 L N -0.307 120.916 121.223 -0.000 0.000 2.109 81 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 81 L C 2.414 179.261 176.870 -0.038 0.000 1.086 81 L CA 1.192 56.029 54.840 -0.005 0.000 0.760 81 L CB -0.296 41.762 42.059 -0.003 0.000 0.910 81 L HN 0.113 nan 8.230 nan 0.000 0.437 82 A N -0.942 121.823 122.820 -0.092 0.000 2.035 82 A HA 0.155 4.474 4.320 -0.001 0.000 0.208 82 A C 2.108 179.629 177.584 -0.104 0.000 1.206 82 A CA 0.204 52.179 52.037 -0.103 0.000 0.773 82 A CB -0.040 18.839 19.000 -0.201 0.000 0.878 82 A HN 0.220 nan 8.150 nan 0.000 0.469 83 L N -0.991 120.132 121.223 -0.167 0.000 2.130 83 L HA 0.323 4.662 4.340 -0.001 0.000 0.200 83 L C 1.410 178.260 176.870 -0.032 0.000 1.075 83 L CA 0.881 55.586 54.840 -0.225 0.000 0.768 83 L CB -0.960 40.765 42.059 -0.557 0.000 0.933 83 L HN 0.583 nan 8.230 nan 0.000 0.451 84 G N 0.179 108.971 108.800 -0.013 0.000 2.746 84 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.685 84 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.685 84 G C -0.360 174.593 174.900 0.088 0.000 1.350 84 G CA -0.199 44.927 45.100 0.043 0.000 0.837 84 G HN 0.181 nan 8.290 nan 0.000 0.564 85 D N 0.097 120.549 120.400 0.086 0.000 2.350 85 D HA 0.034 4.673 4.640 -0.001 0.000 0.216 85 D C 2.255 178.617 176.300 0.103 0.000 0.968 85 D CA 1.143 55.203 54.000 0.100 0.000 0.894 85 D CB 0.225 41.082 40.800 0.095 0.000 0.909 85 D HN 0.401 nan 8.370 nan 0.000 0.520 86 Q N -0.844 119.017 119.800 0.102 0.000 2.220 86 Q HA 0.189 4.529 4.340 -0.001 0.000 0.205 86 Q C -0.348 175.704 176.000 0.085 0.000 0.865 86 Q CA -0.363 55.484 55.803 0.074 0.000 0.960 86 Q CB 0.026 28.794 28.738 0.051 0.000 1.097 86 Q HN 0.206 nan 8.270 nan 0.000 0.493 87 F N 1.328 121.261 119.950 -0.029 0.000 2.443 87 F HA 0.292 4.818 4.527 -0.001 0.000 0.353 87 F C -0.126 175.630 175.800 -0.073 0.000 1.101 87 F CA 0.100 58.057 58.000 -0.071 0.000 1.226 87 F CB 0.510 39.446 39.000 -0.107 0.000 1.140 87 F HN -0.075 nan 8.300 nan 0.000 0.557 88 Q N 4.698 123.909 119.800 -0.981 0.000 2.379 88 Q HA 0.352 4.692 4.340 -0.001 0.000 0.278 88 Q C -1.537 173.844 176.000 -1.032 0.000 1.068 88 Q CA -0.920 54.457 55.803 -0.710 0.000 0.816 88 Q CB 2.571 31.128 28.738 -0.302 0.000 1.387 88 Q HN 0.605 nan 8.270 nan 0.000 0.413 89 F N 1.270 120.899 119.950 -0.536 0.000 2.399 89 F HA 0.208 4.735 4.527 -0.001 0.000 0.342 89 F C 0.500 176.193 175.800 -0.178 0.000 1.106 89 F CA -0.042 57.767 58.000 -0.318 0.000 1.196 89 F CB 0.931 39.898 39.000 -0.056 0.000 1.163 89 F HN 0.319 nan 8.300 nan 0.000 0.547 90 E N 1.270 121.514 120.200 0.074 0.000 2.166 90 E HA 0.399 4.749 4.350 -0.001 0.000 0.275 90 E C -1.012 175.634 176.600 0.077 0.000 0.941 90 E CA -0.781 55.646 56.400 0.045 0.000 0.784 90 E CB 1.611 31.302 29.700 -0.015 0.000 1.115 90 E HN 0.426 nan 8.360 nan 0.000 0.399 91 T N 1.607 116.202 114.554 0.069 0.000 2.792 91 T HA 0.635 4.985 4.350 -0.001 0.000 0.280 91 T C -0.823 173.825 174.700 -0.087 0.000 0.990 91 T CA -0.677 61.397 62.100 -0.044 0.000 0.960 91 T CB 1.361 70.208 68.868 -0.035 0.000 0.939 91 T HN 0.535 nan 8.240 nan 0.000 0.439 92 A N 3.405 126.119 122.820 -0.177 0.000 2.455 92 A HA 0.770 5.090 4.320 -0.001 0.000 0.300 92 A C -0.887 176.603 177.584 -0.157 0.000 1.040 92 A CA -0.835 51.128 52.037 -0.123 0.000 0.697 92 A CB 0.988 19.944 19.000 -0.073 0.000 1.265 92 A HN 0.826 nan 8.150 nan 0.000 0.407 93 L N 2.269 123.421 121.223 -0.118 0.000 2.305 93 L HA 0.600 4.940 4.340 -0.001 0.000 0.281 93 L C -0.955 175.874 176.870 -0.069 0.000 1.085 93 L CA -0.401 54.376 54.840 -0.105 0.000 0.813 93 L CB 0.473 42.475 42.059 -0.094 0.000 1.157 93 L HN 0.573 nan 8.230 nan 0.000 0.436 94 L N 2.366 123.553 121.223 -0.059 0.000 2.376 94 L HA 0.745 5.085 4.340 -0.001 0.000 0.258 94 L C -0.243 176.613 176.870 -0.024 0.000 1.013 94 L CA -0.311 54.508 54.840 -0.035 0.000 0.822 94 L CB 2.022 44.065 42.059 -0.026 0.000 1.388 94 L HN 0.511 nan 8.230 nan 0.000 0.413 95 S N -0.971 114.721 115.700 -0.013 0.000 2.556 95 S HA 0.494 4.964 4.470 -0.001 0.000 0.271 95 S C -0.226 174.375 174.600 0.000 0.000 1.135 95 S CA -0.548 57.649 58.200 -0.004 0.000 0.858 95 S CB 1.256 64.454 63.200 -0.004 0.000 1.114 95 S HN 0.762 nan 8.310 nan 0.000 0.468 96 N N 1.308 120.012 118.700 0.006 0.000 2.356 96 N HA 0.204 4.943 4.740 -0.001 0.000 0.178 96 N C 1.010 176.525 175.510 0.007 0.000 1.075 96 N CA 0.253 53.307 53.050 0.007 0.000 0.889 96 N CB -0.406 38.087 38.487 0.011 0.000 0.999 96 N HN 0.525 nan 8.380 nan 0.000 0.464 97 G N 0.338 109.143 108.800 0.008 0.000 2.583 97 G HA2 0.314 4.274 3.960 -0.001 0.000 0.275 97 G HA3 0.314 4.274 3.960 -0.001 0.000 0.275 97 G C -0.272 174.630 174.900 0.004 0.000 1.342 97 G CA -0.336 44.769 45.100 0.008 0.000 1.030 97 G HN -0.012 nan 8.290 nan 0.000 0.520 98 K N -0.176 120.226 120.400 0.004 0.000 2.378 98 K HA 0.343 4.663 4.320 -0.001 0.000 0.252 98 K C -0.590 176.011 176.600 0.001 0.000 0.931 98 K CA -0.842 55.446 56.287 0.001 0.000 0.794 98 K CB 2.429 34.929 32.500 0.001 0.000 1.181 98 K HN 0.223 nan 8.250 nan 0.000 0.425 99 I N 3.678 124.247 120.570 -0.001 0.000 2.421 99 I HA 0.022 4.191 4.170 -0.001 0.000 0.291 99 I C 0.741 176.857 176.117 -0.001 0.000 1.089 99 I CA 0.219 61.518 61.300 -0.002 0.000 1.354 99 I CB -0.033 37.964 38.000 -0.005 0.000 1.413 99 I HN 0.537 nan 8.210 nan 0.000 0.513 100 Q N 6.494 126.294 119.800 -0.000 0.000 2.423 100 Q HA 0.344 4.683 4.340 -0.001 0.000 0.278 100 Q C -0.474 175.525 176.000 -0.001 0.000 1.097 100 Q CA -0.837 54.966 55.803 -0.001 0.000 0.809 100 Q CB 1.736 30.473 28.738 -0.000 0.000 1.391 100 Q HN 0.546 nan 8.270 nan 0.000 0.428 101 N N 1.093 119.792 118.700 -0.001 0.000 2.805 101 N HA -0.296 4.444 4.740 -0.001 0.000 0.280 101 N C 0.631 176.140 175.510 -0.001 0.000 0.982 101 N CA 1.387 54.437 53.050 -0.001 0.000 0.846 101 N CB -1.029 37.457 38.487 -0.001 0.000 0.932 101 N HN 1.080 nan 8.380 nan 0.000 0.583 102 G N -0.453 108.347 108.800 -0.001 0.000 2.199 102 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.254 102 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.254 102 G C -0.116 174.785 174.900 0.002 0.000 0.982 102 G CA 0.193 45.292 45.100 -0.001 0.000 0.632 102 G HN 0.559 nan 8.290 nan 0.000 0.529 103 N N -0.167 118.534 118.700 0.003 0.000 2.258 103 N HA 0.536 5.275 4.740 -0.001 0.000 0.299 103 N C -0.974 174.540 175.510 0.007 0.000 1.047 103 N CA -0.671 52.383 53.050 0.007 0.000 0.814 103 N CB 2.020 40.511 38.487 0.006 0.000 1.413 103 N HN 0.207 nan 8.380 nan 0.000 0.478 104 L N 1.685 122.915 121.223 0.012 0.000 2.325 104 L HA 0.204 4.544 4.340 -0.001 0.000 0.284 104 L C -0.064 176.816 176.870 0.018 0.000 1.089 104 L CA -0.094 54.753 54.840 0.013 0.000 0.836 104 L CB -0.213 41.854 42.059 0.013 0.000 1.184 104 L HN 0.443 nan 8.230 nan 0.000 0.444 105 D N 4.498 124.905 120.400 0.012 0.000 2.494 105 D HA 0.582 5.222 4.640 -0.001 0.000 0.217 105 D C 0.214 176.522 176.300 0.014 0.000 1.153 105 D CA 0.951 54.958 54.000 0.011 0.000 0.954 105 D CB 0.000 40.804 40.800 0.006 0.000 1.034 105 D HN 0.847 nan 8.370 nan 0.000 0.518 106 G N 2.331 111.144 108.800 0.021 0.000 2.340 106 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.282 106 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.282 106 G C -1.190 173.734 174.900 0.040 0.000 1.312 106 G CA -1.077 44.038 45.100 0.025 0.000 0.942 106 G HN 0.325 nan 8.290 nan 0.000 0.495 107 N N -0.098 118.626 118.700 0.040 0.000 2.498 107 N HA 0.474 5.214 4.740 -0.001 0.000 0.287 107 N C -0.407 175.125 175.510 0.037 0.000 1.097 107 N CA -0.460 52.624 53.050 0.056 0.000 0.973 107 N CB 1.968 40.486 38.487 0.053 0.000 1.153 107 N HN 0.560 nan 8.380 nan 0.000 0.472 108 L N 3.221 124.468 121.223 0.040 0.000 2.325 108 L HA 0.375 4.715 4.340 -0.001 0.000 0.284 108 L C -0.453 176.405 176.870 -0.019 0.000 1.089 108 L CA 0.072 54.907 54.840 -0.009 0.000 0.836 108 L CB -0.228 41.803 42.059 -0.047 0.000 1.184 108 L HN 0.406 nan 8.230 nan 0.000 0.444 109 I N 5.994 126.547 120.570 -0.028 0.000 2.331 109 I HA 0.313 4.482 4.170 -0.001 0.000 0.292 109 I C -0.587 175.482 176.117 -0.080 0.000 0.998 109 I CA -0.770 60.510 61.300 -0.033 0.000 1.267 109 I CB 1.493 39.481 38.000 -0.020 0.000 1.386 109 I HN 0.233 nan 8.210 nan 0.000 0.476 110 V N 5.164 125.019 119.914 -0.099 0.000 2.378 110 V HA 0.242 4.361 4.120 -0.001 0.000 0.288 110 V C 0.123 176.052 176.094 -0.275 0.000 1.016 110 V CA -0.439 61.724 62.300 -0.228 0.000 0.840 110 V CB 1.565 33.236 31.823 -0.253 0.000 0.994 110 V HN 0.773 nan 8.190 nan 0.000 0.431 111 S N 5.033 120.538 115.700 -0.324 0.000 2.457 111 S HA 0.759 5.229 4.470 -0.001 0.000 0.289 111 S C -1.028 173.359 174.600 -0.354 0.000 1.163 111 S CA -0.304 57.766 58.200 -0.218 0.000 1.078 111 S CB 0.153 63.284 63.200 -0.116 0.000 0.987 111 S HN 0.396 nan 8.310 nan 0.000 0.482 112 F N 2.156 122.104 119.950 -0.003 0.000 2.520 112 F HA 0.412 4.939 4.527 -0.000 0.000 0.322 112 F C 1.247 177.044 175.800 -0.005 0.000 1.103 112 F CA -0.695 57.306 58.000 0.002 0.000 0.926 112 F CB 2.394 41.394 39.000 0.000 0.000 1.154 112 F HN 0.619 nan 8.300 nan 0.000 0.453 113 T N -1.781 112.902 114.554 0.215 0.000 3.337 113 T HA 0.454 4.804 4.350 -0.001 0.000 0.299 113 T C 0.908 175.751 174.700 0.238 0.000 0.998 113 T CA 0.076 62.263 62.100 0.145 0.000 0.948 113 T CB 0.169 69.105 68.868 0.113 0.000 1.170 113 T HN 1.172 nan 8.240 nan 0.000 0.508 114 G N 1.548 110.427 108.800 0.132 0.000 2.176 114 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.232 114 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.232 114 G C -0.185 174.438 174.900 -0.461 0.000 0.986 114 G CA -0.179 44.904 45.100 -0.028 0.000 0.643 114 G HN 0.713 nan 8.290 nan 0.000 0.522 115 D N 1.465 121.587 120.400 -0.464 0.000 2.554 115 D HA 0.156 4.796 4.640 -0.001 0.000 0.251 115 D C -0.120 175.936 176.300 -0.407 0.000 1.213 115 D CA -0.610 52.970 54.000 -0.701 0.000 0.900 115 D CB 1.093 41.820 40.800 -0.122 0.000 1.135 115 D HN 0.282 nan 8.370 nan 0.000 0.522 116 P HA 0.035 nan 4.420 nan 0.000 0.245 116 P C 0.177 177.424 177.300 -0.087 0.000 1.206 116 P CA 0.291 63.279 63.100 -0.186 0.000 0.781 116 P CB 0.606 32.219 31.700 -0.145 0.000 0.994 117 D N -0.532 119.828 120.400 -0.068 0.000 2.360 117 D HA 0.061 4.700 4.640 -0.001 0.000 0.210 117 D C 0.860 177.174 176.300 0.025 0.000 1.047 117 D CA -0.211 53.789 54.000 -0.000 0.000 0.854 117 D CB -0.137 40.683 40.800 0.032 0.000 0.936 117 D HN 0.117 nan 8.370 nan 0.000 0.514 118 L N 2.327 123.562 121.223 0.020 0.000 2.640 118 L HA -0.000 4.339 4.340 -0.001 0.000 0.280 118 L C 0.609 177.491 176.870 0.021 0.000 1.229 118 L CA 0.631 55.482 54.840 0.018 0.000 0.919 118 L CB 0.239 42.315 42.059 0.028 0.000 1.168 118 L HN -0.009 nan 8.230 nan 0.000 0.496 119 T N 1.594 116.149 114.554 0.003 0.000 2.952 119 T HA 0.414 4.763 4.350 -0.001 0.000 0.286 119 T C 1.201 175.913 174.700 0.020 0.000 1.024 119 T CA -0.615 61.500 62.100 0.025 0.000 1.029 119 T CB 1.264 70.147 68.868 0.025 0.000 1.094 119 T HN 0.694 nan 8.240 nan 0.000 0.515 120 R N 0.684 121.207 120.500 0.039 0.000 2.094 120 R HA -0.099 4.241 4.340 -0.001 0.000 0.239 120 R C 2.629 178.951 176.300 0.037 0.000 1.137 120 R CA 2.091 58.211 56.100 0.032 0.000 0.943 120 R CB -1.215 29.089 30.300 0.006 0.000 0.850 120 R HN 0.929 nan 8.270 nan 0.000 0.433 121 G N 0.302 109.110 108.800 0.013 0.000 2.469 121 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.219 121 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.219 121 G C 1.160 176.099 174.900 0.064 0.000 1.150 121 G CA 0.862 45.978 45.100 0.026 0.000 0.763 121 G HN 0.448 nan 8.290 nan 0.000 0.561 122 Q N -0.658 119.142 119.800 0.001 0.000 2.311 122 Q HA 0.166 4.505 4.340 -0.001 0.000 0.203 122 Q C 2.338 178.258 176.000 -0.133 0.000 0.954 122 Q CA 0.350 56.109 55.803 -0.074 0.000 0.885 122 Q CB -0.088 28.522 28.738 -0.213 0.000 0.963 122 Q HN 0.425 nan 8.270 nan 0.000 0.471 123 L N -0.405 120.780 121.223 -0.064 0.000 2.072 123 L HA -0.123 4.217 4.340 -0.001 0.000 0.205 123 L C 2.030 178.900 176.870 0.001 0.000 1.079 123 L CA 1.595 56.408 54.840 -0.045 0.000 0.752 123 L CB -0.613 41.463 42.059 0.028 0.000 0.906 123 L HN 0.127 nan 8.230 nan 0.000 0.436 124 Y N 0.310 120.572 120.300 -0.063 0.000 2.030 124 Y HA -0.338 4.211 4.550 -0.001 0.000 0.274 124 Y C 2.714 178.590 175.900 -0.040 0.000 1.153 124 Y CA 2.386 60.457 58.100 -0.049 0.000 1.115 124 Y CB -0.603 37.832 38.460 -0.042 0.000 0.969 124 Y HN 0.294 nan 8.280 nan 0.000 0.488 125 S N 0.401 116.169 115.700 0.113 0.000 2.370 125 S HA -0.245 4.225 4.470 -0.001 0.000 0.226 125 S C 1.909 176.480 174.600 -0.047 0.000 1.033 125 S CA 1.449 59.665 58.200 0.026 0.000 1.011 125 S CB -0.940 62.311 63.200 0.085 0.000 0.852 125 S HN 0.487 nan 8.310 nan 0.000 0.457 126 L N 1.502 122.703 121.223 -0.038 0.000 2.079 126 L HA -0.020 4.320 4.340 -0.001 0.000 0.210 126 L C 1.924 178.730 176.870 -0.106 0.000 1.081 126 L CA 1.607 56.417 54.840 -0.050 0.000 0.752 126 L CB -0.474 41.549 42.059 -0.060 0.000 0.896 126 L HN 0.282 nan 8.230 nan 0.000 0.433 127 L N -1.025 120.098 121.223 -0.166 0.000 2.240 127 L HA -0.007 4.332 4.340 -0.001 0.000 0.211 127 L C 2.539 179.281 176.870 -0.214 0.000 1.106 127 L CA 0.760 55.485 54.840 -0.192 0.000 0.793 127 L CB -0.648 41.277 42.059 -0.224 0.000 0.927 127 L HN 0.335 nan 8.230 nan 0.000 0.446 128 A N -0.596 122.060 122.820 -0.272 0.000 2.067 128 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 128 A C 2.006 179.516 177.584 -0.124 0.000 1.158 128 A CA 0.993 52.888 52.037 -0.237 0.000 0.661 128 A CB -0.260 18.589 19.000 -0.252 0.000 0.801 128 A HN 0.273 nan 8.150 nan 0.000 0.452 129 E N -0.010 120.131 120.200 -0.097 0.000 2.396 129 E HA -0.141 4.209 4.350 -0.001 0.000 0.200 129 E C 1.719 178.282 176.600 -0.061 0.000 1.023 129 E CA 0.549 56.912 56.400 -0.062 0.000 0.857 129 E CB -0.264 29.406 29.700 -0.049 0.000 0.775 129 E HN 0.722 nan 8.360 nan 0.000 0.525 130 L N 0.162 121.338 121.223 -0.079 0.000 2.034 130 L HA -0.120 4.219 4.340 -0.001 0.000 0.203 130 L C 2.448 179.287 176.870 -0.052 0.000 1.074 130 L CA 0.879 55.680 54.840 -0.065 0.000 0.748 130 L CB -0.354 41.659 42.059 -0.077 0.000 0.905 130 L HN 0.016 nan 8.230 nan 0.000 0.439 131 K N 0.652 121.015 120.400 -0.062 0.000 1.990 131 K HA -0.334 3.986 4.320 -0.001 0.000 0.225 131 K C 2.063 178.643 176.600 -0.033 0.000 1.053 131 K CA 2.109 58.369 56.287 -0.045 0.000 0.982 131 K CB -0.361 32.108 32.500 -0.051 0.000 0.734 131 K HN 0.063 nan 8.250 nan 0.000 0.448 132 K N 0.880 121.259 120.400 -0.035 0.000 2.277 132 K HA -0.250 4.070 4.320 -0.001 0.000 0.206 132 K C 1.806 178.393 176.600 -0.021 0.000 1.044 132 K CA 1.731 58.004 56.287 -0.024 0.000 0.932 132 K CB -0.001 32.484 32.500 -0.024 0.000 0.726 132 K HN 0.258 nan 8.250 nan 0.000 0.473 133 Q N -1.803 117.983 119.800 -0.025 0.000 2.320 133 Q HA 0.079 4.418 4.340 -0.001 0.000 0.201 133 Q C 0.588 176.579 176.000 -0.016 0.000 0.910 133 Q CA 0.448 56.239 55.803 -0.020 0.000 0.946 133 Q CB 1.000 29.724 28.738 -0.023 0.000 1.062 133 Q HN 0.588 nan 8.270 nan 0.000 0.503 134 G N 0.916 109.706 108.800 -0.016 0.000 2.184 134 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.206 134 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.206 134 G C 0.094 174.988 174.900 -0.011 0.000 0.995 134 G CA -0.517 44.575 45.100 -0.012 0.000 0.651 134 G HN 0.288 nan 8.290 nan 0.000 0.511 135 I N 1.393 121.954 120.570 -0.015 0.000 2.312 135 I HA 0.361 4.530 4.170 -0.001 0.000 0.291 135 I C 1.087 177.198 176.117 -0.010 0.000 1.031 135 I CA -0.178 61.115 61.300 -0.012 0.000 1.293 135 I CB 1.460 39.451 38.000 -0.015 0.000 1.403 135 I HN 0.244 nan 8.210 nan 0.000 0.484 136 K N 5.602 126.001 120.400 -0.002 0.000 2.402 136 K HA 0.299 4.619 4.320 -0.001 0.000 0.204 136 K C -0.036 176.572 176.600 0.013 0.000 1.056 136 K CA -0.315 55.972 56.287 0.001 0.000 1.069 136 K CB 0.484 32.984 32.500 0.001 0.000 0.888 136 K HN 0.459 nan 8.250 nan 0.000 0.546 137 K N 0.577 120.988 120.400 0.018 0.000 2.578 137 K HA 0.394 4.714 4.320 -0.001 0.000 0.269 137 K C -1.702 174.924 176.600 0.043 0.000 0.941 137 K CA -0.770 55.537 56.287 0.035 0.000 0.847 137 K CB 1.333 33.847 32.500 0.023 0.000 1.397 137 K HN 0.085 nan 8.250 nan 0.000 0.422 138 I N 3.586 124.203 120.570 0.079 0.000 2.404 138 I HA 0.262 4.432 4.170 -0.001 0.000 0.293 138 I C 0.431 176.593 176.117 0.075 0.000 0.992 138 I CA -1.054 60.303 61.300 0.095 0.000 1.149 138 I CB 1.808 39.915 38.000 0.179 0.000 1.315 138 I HN 0.670 nan 8.210 nan 0.000 0.446 139 N N 3.739 122.465 118.700 0.043 0.000 2.197 139 N HA 0.011 4.750 4.740 -0.001 0.000 0.184 139 N C 1.147 176.660 175.510 0.006 0.000 1.030 139 N CA 0.607 53.662 53.050 0.009 0.000 0.851 139 N CB -0.248 38.241 38.487 0.003 0.000 1.003 139 N HN 0.763 nan 8.380 nan 0.000 0.430 140 G N 1.178 110.003 108.800 0.043 0.000 2.418 140 G HA2 0.041 4.000 3.960 -0.001 0.000 0.276 140 G HA3 0.041 4.000 3.960 -0.001 0.000 0.276 140 G C -0.105 174.864 174.900 0.115 0.000 1.442 140 G CA -0.153 44.981 45.100 0.056 0.000 1.066 140 G HN 0.090 nan 8.290 nan 0.000 0.553 141 D N -1.138 119.354 120.400 0.153 0.000 2.440 141 D HA 0.332 4.972 4.640 -0.001 0.000 0.258 141 D C -0.478 176.012 176.300 0.316 0.000 1.092 141 D CA -0.493 53.681 54.000 0.290 0.000 1.016 141 D CB 2.149 43.050 40.800 0.167 0.000 1.141 141 D HN 0.152 nan 8.370 nan 0.000 0.552 142 L N 1.088 122.503 121.223 0.320 0.000 2.265 142 L HA 0.264 4.603 4.340 -0.001 0.000 0.288 142 L C -1.076 175.829 176.870 0.057 0.000 1.058 142 L CA -0.237 54.622 54.840 0.031 0.000 0.809 142 L CB 0.988 42.899 42.059 -0.246 0.000 1.179 142 L HN 0.050 nan 8.230 nan 0.000 0.429 143 V N 6.383 126.319 119.914 0.036 0.000 2.448 143 V HA 0.441 4.560 4.120 -0.001 0.000 0.295 143 V C -0.344 175.777 176.094 0.046 0.000 1.025 143 V CA -0.666 61.662 62.300 0.046 0.000 0.859 143 V CB 1.540 33.390 31.823 0.044 0.000 0.988 143 V HN 0.506 nan 8.190 nan 0.000 0.431 144 L N 4.314 125.583 121.223 0.077 0.000 2.295 144 L HA 0.598 4.938 4.340 -0.001 0.000 0.285 144 L C -0.201 176.738 176.870 0.116 0.000 1.035 144 L CA 0.141 55.060 54.840 0.131 0.000 0.806 144 L CB 1.394 43.558 42.059 0.175 0.000 1.214 144 L HN 0.690 nan 8.230 nan 0.000 0.426 145 D N 1.725 122.199 120.400 0.123 0.000 2.256 145 D HA 0.662 5.302 4.640 -0.001 0.000 0.246 145 D C -0.685 175.687 176.300 0.120 0.000 1.042 145 D CA -0.102 53.954 54.000 0.093 0.000 0.841 145 D CB 1.620 42.449 40.800 0.048 0.000 1.223 145 D HN 0.537 nan 8.370 nan 0.000 0.470 146 T N 0.455 115.060 114.554 0.085 0.000 2.693 146 T HA 0.598 4.948 4.350 -0.001 0.000 0.278 146 T C 0.096 174.817 174.700 0.035 0.000 0.994 146 T CA -0.338 61.799 62.100 0.061 0.000 1.033 146 T CB 1.311 70.216 68.868 0.063 0.000 1.342 146 T HN 0.361 nan 8.240 nan 0.000 0.538 147 S N -1.154 114.556 115.700 0.017 0.000 4.435 147 S HA 0.016 4.485 4.470 -0.001 0.000 0.064 147 S C -0.077 174.508 174.600 -0.026 0.000 0.851 147 S CA 0.252 58.441 58.200 -0.019 0.000 1.082 147 S CB -1.261 61.823 63.200 -0.192 0.000 0.589 147 S HN 0.888 nan 8.310 nan 0.000 0.782 165 M N 1.694 121.217 119.600 -0.129 0.000 2.163 165 M HA 0.478 4.958 4.480 -0.001 0.000 0.305 165 M C -0.706 175.540 176.300 -0.090 0.000 1.166 165 M CA 0.141 55.346 55.300 -0.160 0.000 1.132 165 M CB 1.019 33.542 32.600 -0.129 0.000 1.413 165 M HN 0.539 nan 8.290 nan 0.000 0.478 166 c N 3.791 122.324 118.600 -0.112 0.000 2.250 166 c HA 0.387 4.957 4.570 -0.001 0.000 0.380 166 c C 0.132 174.096 174.090 -0.210 0.000 1.075 166 c CA -0.338 55.898 56.329 -0.155 0.000 1.577 166 c CB -1.839 40.530 42.510 -0.236 0.000 1.608 166 c HN 0.958 nan 8.230 nan 0.000 0.477 167 F N 0.765 120.667 119.950 -0.080 0.000 2.360 167 F HA 0.219 4.746 4.527 -0.001 0.000 0.295 167 F C 1.081 176.851 175.800 -0.050 0.000 0.844 167 F CA -0.209 57.754 58.000 -0.062 0.000 1.072 167 F CB -0.063 38.898 39.000 -0.065 0.000 1.005 167 F HN 0.380 nan 8.300 nan 0.000 0.727 168 N N 0.804 119.591 118.700 0.144 0.000 2.530 168 N HA 0.398 5.138 4.740 -0.001 0.000 0.277 168 N C -0.881 174.641 175.510 0.019 0.000 1.168 168 N CA 0.454 53.538 53.050 0.056 0.000 0.979 168 N CB 1.515 40.018 38.487 0.026 0.000 1.141 168 N HN 0.056 nan 8.380 nan 0.000 0.459 169 S N 1.442 117.151 115.700 0.016 0.000 2.602 169 S HA 0.286 4.756 4.470 -0.001 0.000 0.301 169 S C -3.059 171.553 174.600 0.021 0.000 1.091 169 S CA -0.912 57.287 58.200 -0.003 0.000 0.895 169 S CB 0.730 63.908 63.200 -0.037 0.000 1.090 169 S HN 0.509 nan 8.310 nan 0.000 0.449 170 P HA 0.143 nan 4.420 nan 0.000 0.254 170 P C -2.527 174.806 177.300 0.055 0.000 1.186 170 P CA -0.603 62.528 63.100 0.052 0.000 0.868 170 P CB -0.383 31.338 31.700 0.035 0.000 0.856 171 P HA 0.114 nan 4.420 nan 0.000 0.268 171 P C -0.318 177.013 177.300 0.051 0.000 1.485 171 P CA 0.325 63.464 63.100 0.066 0.000 1.102 171 P CB 0.216 31.977 31.700 0.102 0.000 1.501 172 A N 3.391 126.219 122.820 0.013 0.000 2.247 172 A HA 0.661 4.981 4.320 -0.001 0.000 0.313 172 A C 1.688 179.260 177.584 -0.020 0.000 1.109 172 A CA -0.014 52.026 52.037 0.004 0.000 0.890 172 A CB 0.360 19.353 19.000 -0.011 0.000 1.239 172 A HN 0.337 nan 8.150 nan 0.000 0.506 173 A N -0.210 122.602 122.820 -0.013 0.000 1.883 173 A HA 0.270 4.589 4.320 -0.001 0.000 0.217 173 A C 1.426 178.975 177.584 -0.057 0.000 1.186 173 A CA 1.913 53.954 52.037 0.006 0.000 0.624 173 A CB -0.868 18.161 19.000 0.048 0.000 0.822 173 A HN 1.939 nan 8.150 nan 0.000 0.444 174 A N 0.726 123.392 122.820 -0.257 0.000 2.366 174 A HA 0.506 4.826 4.320 -0.001 0.000 0.322 174 A C -0.257 177.127 177.584 -0.333 0.000 1.397 174 A CA -0.553 51.079 52.037 -0.675 0.000 0.984 174 A CB -0.159 18.199 19.000 -1.070 0.000 1.149 174 A HN 0.455 nan 8.150 nan 0.000 0.540 175 N N 2.491 121.080 118.700 -0.184 0.000 2.392 175 N HA 0.546 5.286 4.740 -0.001 0.000 0.283 175 N C -1.242 174.267 175.510 -0.002 0.000 1.003 175 N CA -0.146 52.864 53.050 -0.067 0.000 0.892 175 N CB 1.505 39.962 38.487 -0.050 0.000 1.193 175 N HN 0.551 nan 8.380 nan 0.000 0.487 176 I N 1.513 122.128 120.570 0.075 0.000 2.498 176 I HA 0.123 4.293 4.170 -0.001 0.000 0.290 176 I C -0.446 175.777 176.117 0.177 0.000 1.032 176 I CA -0.660 60.724 61.300 0.141 0.000 1.073 176 I CB 1.817 39.936 38.000 0.197 0.000 1.251 176 I HN 0.370 nan 8.210 nan 0.000 0.426 177 D N 5.613 126.091 120.400 0.130 0.000 2.704 177 D HA -0.230 4.409 4.640 -0.001 0.000 0.232 177 D C 0.381 176.730 176.300 0.081 0.000 1.183 177 D CA 0.879 54.952 54.000 0.122 0.000 0.647 177 D CB -0.988 39.935 40.800 0.204 0.000 1.013 177 D HN 0.791 nan 8.370 nan 0.000 0.415 178 N N -0.522 118.198 118.700 0.033 0.000 2.778 178 N HA -0.268 4.471 4.740 -0.001 0.000 0.249 178 N C -0.483 175.011 175.510 -0.026 0.000 1.069 178 N CA 1.204 54.247 53.050 -0.012 0.000 0.831 178 N CB -1.022 37.438 38.487 -0.045 0.000 1.142 178 N HN 0.491 nan 8.380 nan 0.000 0.573 179 N N -1.186 117.513 118.700 -0.001 0.000 2.726 179 N HA -0.184 4.556 4.740 -0.001 0.000 0.253 179 N C -0.836 174.609 175.510 -0.109 0.000 1.059 179 N CA 1.328 54.331 53.050 -0.079 0.000 0.701 179 N CB -1.661 36.779 38.487 -0.078 0.000 0.899 179 N HN 0.671 nan 8.380 nan 0.000 0.548 180 c N 1.456 120.017 118.600 -0.065 0.000 2.989 180 c HA 0.746 5.316 4.570 -0.001 0.000 0.397 180 c C -1.088 172.959 174.090 -0.071 0.000 1.022 180 c CA -0.975 55.285 56.329 -0.115 0.000 1.232 180 c CB 0.303 42.750 42.510 -0.104 0.000 1.638 180 c HN 0.383 nan 8.230 nan 0.000 0.534 181 F N 3.690 123.450 119.950 -0.317 0.000 2.629 181 F HA 0.796 5.323 4.527 -0.001 0.000 0.316 181 F C -1.623 173.966 175.800 -0.351 0.000 1.081 181 F CA -1.244 56.370 58.000 -0.643 0.000 0.954 181 F CB 1.123 39.335 39.000 -1.313 0.000 1.337 181 F HN 0.587 nan 8.300 nan 0.000 0.474 182 Y N 1.873 121.993 120.300 -0.300 0.000 2.328 182 Y HA 0.788 5.337 4.550 -0.000 0.000 0.336 182 Y C -0.777 175.186 175.900 0.105 0.000 0.960 182 Y CA -1.182 56.860 58.100 -0.097 0.000 1.134 182 Y CB 1.105 39.572 38.460 0.012 0.000 1.166 182 Y HN 1.050 nan 8.280 nan 0.000 0.464 183 A N 4.813 127.294 122.820 -0.564 0.000 2.311 183 A HA 0.685 5.005 4.320 -0.001 0.000 0.334 183 A C -1.174 175.989 177.584 -0.701 0.000 1.139 183 A CA -0.823 51.014 52.037 -0.333 0.000 0.830 183 A CB 1.126 20.180 19.000 0.090 0.000 1.234 183 A HN 0.790 nan 8.150 nan 0.000 0.483 184 E N 0.770 120.806 120.200 -0.273 0.000 2.218 184 E HA 0.511 4.861 4.350 -0.001 0.000 0.263 184 E C -1.589 175.016 176.600 0.008 0.000 0.879 184 E CA -0.369 55.945 56.400 -0.143 0.000 0.762 184 E CB 1.236 30.966 29.700 0.050 0.000 1.166 184 E HN 0.581 nan 8.360 nan 0.000 0.415 185 L N 3.749 125.013 121.223 0.069 0.000 2.265 185 L HA 0.304 4.644 4.340 -0.001 0.000 0.289 185 L C -0.435 176.502 176.870 0.112 0.000 1.033 185 L CA -0.652 54.261 54.840 0.121 0.000 0.814 185 L CB 1.263 43.461 42.059 0.231 0.000 1.203 185 L HN 0.561 nan 8.230 nan 0.000 0.423 186 D N 3.591 124.030 120.400 0.065 0.000 2.411 186 D HA 0.317 4.957 4.640 -0.001 0.000 0.225 186 D C 0.265 176.562 176.300 -0.005 0.000 1.156 186 D CA -0.096 53.925 54.000 0.036 0.000 0.874 186 D CB 1.590 42.410 40.800 0.033 0.000 1.034 186 D HN 0.576 nan 8.370 nan 0.000 0.502 187 A N 4.142 126.933 122.820 -0.049 0.000 2.630 187 A HA 0.097 4.417 4.320 -0.001 0.000 0.290 187 A C 0.729 178.217 177.584 -0.160 0.000 1.267 187 A CA -0.541 51.428 52.037 -0.113 0.000 0.950 187 A CB -0.216 18.668 19.000 -0.193 0.000 1.144 187 A HN 0.404 nan 8.150 nan 0.000 0.527 188 N N 1.452 120.076 118.700 -0.125 0.000 3.124 188 N HA 0.225 4.965 4.740 -0.001 0.000 0.284 188 N C -0.606 174.837 175.510 -0.111 0.000 1.209 188 N CA 0.523 53.470 53.050 -0.172 0.000 1.149 188 N CB -0.211 38.212 38.487 -0.107 0.000 1.434 188 N HN 0.445 nan 8.380 nan 0.000 0.529 189 K N 0.261 120.588 120.400 -0.121 0.000 2.548 189 K HA 0.337 4.656 4.320 -0.001 0.000 0.282 189 K C -0.904 175.666 176.600 -0.049 0.000 1.006 189 K CA -0.838 55.416 56.287 -0.055 0.000 0.892 189 K CB 1.328 33.808 32.500 -0.034 0.000 1.499 189 K HN 0.118 nan 8.250 nan 0.000 0.433 190 N N 2.118 120.811 118.700 -0.012 0.000 2.530 190 N HA 0.205 4.945 4.740 -0.001 0.000 0.273 190 N C -2.592 172.927 175.510 0.015 0.000 1.173 190 N CA -1.320 51.733 53.050 0.005 0.000 0.967 190 N CB 0.521 39.019 38.487 0.018 0.000 1.109 190 N HN 0.222 nan 8.380 nan 0.000 0.453 191 P HA -0.123 nan 4.420 nan 0.000 0.262 191 P C 0.859 178.201 177.300 0.070 0.000 1.151 191 P CA 1.222 64.352 63.100 0.050 0.000 0.757 191 P CB 0.229 31.959 31.700 0.049 0.000 0.754 192 G N 2.029 110.904 108.800 0.124 0.000 2.349 192 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.213 192 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.213 192 G C 0.049 175.000 174.900 0.086 0.000 1.044 192 G CA -0.310 44.844 45.100 0.089 0.000 0.633 192 G HN 0.566 nan 8.290 nan 0.000 0.506 193 E N 0.985 121.231 120.200 0.077 0.000 2.371 193 E HA 0.498 4.848 4.350 -0.001 0.000 0.257 193 E C -0.019 176.636 176.600 0.092 0.000 1.134 193 E CA -0.508 55.929 56.400 0.061 0.000 0.919 193 E CB 1.171 30.891 29.700 0.033 0.000 1.025 193 E HN 0.192 nan 8.360 nan 0.000 0.438 194 I N 1.752 122.365 120.570 0.071 0.000 2.396 194 I HA 0.089 4.259 4.170 -0.001 0.000 0.292 194 I C 0.141 176.291 176.117 0.055 0.000 0.999 194 I CA -0.641 60.710 61.300 0.084 0.000 1.310 194 I CB 1.203 39.245 38.000 0.069 0.000 1.404 194 I HN 0.226 nan 8.210 nan 0.000 0.496 195 V N 6.767 126.709 119.914 0.048 0.000 2.508 195 V HA 0.091 4.210 4.120 -0.001 0.000 0.281 195 V C 0.791 176.909 176.094 0.040 0.000 1.041 195 V CA -0.646 61.668 62.300 0.023 0.000 1.016 195 V CB 0.495 32.317 31.823 -0.002 0.000 0.984 195 V HN 0.628 nan 8.190 nan 0.000 0.478 196 K N 5.189 125.611 120.400 0.037 0.000 2.379 196 K HA 0.351 4.671 4.320 -0.001 0.000 0.284 196 K C -0.595 176.039 176.600 0.056 0.000 1.044 196 K CA -0.169 56.146 56.287 0.047 0.000 0.974 196 K CB 0.343 32.868 32.500 0.041 0.000 0.962 196 K HN 0.586 nan 8.250 nan 0.000 0.474 197 I N 3.683 124.293 120.570 0.065 0.000 2.354 197 I HA 0.181 4.351 4.170 -0.001 0.000 0.292 197 I C -0.679 175.480 176.117 0.071 0.000 0.989 197 I CA -0.896 60.448 61.300 0.073 0.000 1.188 197 I CB 1.637 39.689 38.000 0.086 0.000 1.342 197 I HN 0.586 nan 8.210 nan 0.000 0.457 198 N N 5.245 123.984 118.700 0.066 0.000 2.518 198 N HA 0.352 5.092 4.740 -0.001 0.000 0.254 198 N C -0.973 174.593 175.510 0.094 0.000 0.979 198 N CA -0.464 52.632 53.050 0.076 0.000 0.930 198 N CB 2.155 40.690 38.487 0.079 0.000 1.152 198 N HN 0.248 nan 8.380 nan 0.000 0.505 199 V N 3.402 123.379 119.914 0.106 0.000 2.406 199 V HA 0.310 4.430 4.120 -0.001 0.000 0.272 199 V C -1.691 174.520 176.094 0.196 0.000 1.043 199 V CA -1.471 60.922 62.300 0.155 0.000 0.915 199 V CB 0.659 32.546 31.823 0.105 0.000 0.988 199 V HN 0.539 nan 8.190 nan 0.000 0.466 200 P HA 0.121 nan 4.420 nan 0.000 0.267 200 P C 0.549 177.913 177.300 0.107 0.000 1.200 200 P CA 0.005 63.239 63.100 0.224 0.000 0.772 200 P CB 0.777 32.670 31.700 0.321 0.000 0.855 201 A N 2.603 125.411 122.820 -0.020 0.000 2.123 201 A HA -0.121 4.199 4.320 -0.001 0.000 0.214 201 A C 1.765 179.276 177.584 -0.122 0.000 1.152 201 A CA 0.657 52.669 52.037 -0.042 0.000 0.728 201 A CB -0.695 18.284 19.000 -0.036 0.000 0.814 201 A HN 0.665 nan 8.150 nan 0.000 0.464 202 Q N -0.694 118.933 119.800 -0.289 0.000 2.436 202 Q HA -0.014 4.326 4.340 -0.001 0.000 0.209 202 Q C -0.715 175.038 176.000 -0.412 0.000 0.965 202 Q CA 0.370 55.940 55.803 -0.389 0.000 0.910 202 Q CB -0.504 27.947 28.738 -0.479 0.000 0.980 202 Q HN 0.474 nan 8.270 nan 0.000 0.491 203 F N 3.692 123.623 119.950 -0.031 0.000 2.411 203 F HA 0.338 4.865 4.527 -0.000 0.000 0.355 203 F C -1.842 173.895 175.800 -0.105 0.000 1.117 203 F CA -3.149 54.814 58.000 -0.062 0.000 1.139 203 F CB 0.946 39.865 39.000 -0.134 0.000 1.120 203 F HN -0.061 nan 8.300 nan 0.000 0.493 204 P HA 0.162 nan 4.420 nan 0.000 0.226 204 P C -0.727 176.603 177.300 0.050 0.000 1.783 204 P CA 0.164 63.273 63.100 0.015 0.000 0.980 204 P CB -0.397 31.269 31.700 -0.058 0.000 1.967 205 I N -3.083 117.473 120.570 -0.025 0.000 3.457 205 I HA 0.633 4.802 4.170 -0.001 0.000 0.307 205 I C -0.866 175.232 176.117 -0.030 0.000 1.138 205 I CA -1.491 59.771 61.300 -0.064 0.000 0.974 205 I CB 1.323 39.086 38.000 -0.395 0.000 1.324 205 I HN -0.179 nan 8.210 nan 0.000 0.485 206 Q N 0.940 120.775 119.800 0.058 0.000 2.269 206 Q HA 0.671 5.010 4.340 -0.001 0.000 0.263 206 Q C -1.719 174.417 176.000 0.227 0.000 0.983 206 Q CA -0.773 55.090 55.803 0.101 0.000 0.777 206 Q CB 2.835 31.616 28.738 0.072 0.000 1.273 206 Q HN 0.562 nan 8.270 nan 0.000 0.440 207 V N 4.090 124.093 119.914 0.149 0.000 2.472 207 V HA 0.685 4.804 4.120 -0.001 0.000 0.290 207 V C -0.423 175.837 176.094 0.276 0.000 1.037 207 V CA -0.455 61.923 62.300 0.130 0.000 0.908 207 V CB 0.489 32.289 31.823 -0.038 0.000 0.985 207 V HN 0.691 nan 8.190 nan 0.000 0.454 208 F N 1.210 121.174 119.950 0.023 0.000 2.715 208 F HA 1.042 5.568 4.527 -0.001 0.000 0.318 208 F C 0.075 175.901 175.800 0.043 0.000 1.141 208 F CA -0.207 57.805 58.000 0.020 0.000 0.950 208 F CB 1.787 40.781 39.000 -0.011 0.000 1.374 208 F HN 0.986 nan 8.300 nan 0.000 0.477 209 G N 0.728 109.578 108.800 0.082 0.000 2.357 209 G HA2 0.336 4.296 3.960 -0.001 0.000 0.289 209 G HA3 0.336 4.296 3.960 -0.001 0.000 0.289 209 G C -2.197 172.747 174.900 0.072 0.000 1.302 209 G CA -0.924 44.176 45.100 0.000 0.000 0.936 209 G HN 0.723 nan 8.290 nan 0.000 0.513 210 Q N 0.518 120.360 119.800 0.069 0.000 2.943 210 Q HA 0.403 4.743 4.340 -0.001 0.000 0.327 210 Q C 0.242 176.320 176.000 0.131 0.000 0.937 210 Q CA -0.287 55.575 55.803 0.098 0.000 0.914 210 Q CB 1.448 30.244 28.738 0.098 0.000 1.339 210 Q HN 0.586 nan 8.270 nan 0.000 0.417 211 V N 2.186 122.154 119.914 0.090 0.000 2.740 211 V HA 0.117 4.237 4.120 -0.001 0.000 0.303 211 V C 0.073 176.240 176.094 0.122 0.000 1.054 211 V CA 0.012 62.347 62.300 0.059 0.000 1.106 211 V CB -0.519 31.297 31.823 -0.012 0.000 0.957 211 V HN 0.469 nan 8.190 nan 0.000 0.486 212 Y N 1.808 122.099 120.300 -0.016 0.000 2.602 212 Y HA 0.847 5.397 4.550 -0.001 0.000 0.342 212 Y C -0.532 175.345 175.900 -0.038 0.000 1.029 212 Y CA -1.642 56.446 58.100 -0.020 0.000 1.080 212 Y CB 1.306 39.760 38.460 -0.010 0.000 1.284 212 Y HN 0.268 nan 8.280 nan 0.000 0.485 213 V N 2.384 122.341 119.914 0.072 0.000 2.498 213 V HA 0.654 4.774 4.120 -0.001 0.000 0.279 213 V C 0.310 176.421 176.094 0.027 0.000 1.048 213 V CA -0.372 61.895 62.300 -0.054 0.000 0.967 213 V CB 0.529 32.328 31.823 -0.040 0.000 0.988 213 V HN 0.983 nan 8.190 nan 0.000 0.473 214 A N 3.656 126.424 122.820 -0.088 0.000 2.306 214 A HA 0.663 4.983 4.320 -0.001 0.000 0.314 214 A C -0.030 177.571 177.584 0.029 0.000 1.164 214 A CA -0.778 51.267 52.037 0.013 0.000 0.822 214 A CB 0.455 19.415 19.000 -0.067 0.000 1.130 214 A HN 1.012 nan 8.150 nan 0.000 0.496 215 D N 1.127 121.568 120.400 0.069 0.000 2.369 215 D HA 0.168 4.808 4.640 -0.001 0.000 0.241 215 D C 1.262 177.585 176.300 0.039 0.000 1.271 215 D CA 0.274 54.304 54.000 0.051 0.000 0.942 215 D CB 0.376 41.211 40.800 0.058 0.000 1.129 215 D HN 0.409 nan 8.370 nan 0.000 0.476 216 S N -0.261 115.459 115.700 0.033 0.000 2.481 216 S HA -0.164 4.306 4.470 -0.001 0.000 0.231 216 S C 1.283 175.897 174.600 0.023 0.000 0.996 216 S CA 0.293 58.505 58.200 0.019 0.000 0.942 216 S CB -0.497 62.715 63.200 0.019 0.000 0.768 216 S HN 0.407 nan 8.310 nan 0.000 0.520 217 N N 2.485 121.215 118.700 0.050 0.000 2.022 217 N HA -0.110 4.629 4.740 -0.001 0.000 0.195 217 N C 1.694 177.288 175.510 0.141 0.000 1.063 217 N CA 1.812 54.912 53.050 0.084 0.000 0.851 217 N CB -0.887 37.651 38.487 0.085 0.000 1.050 217 N HN 0.715 nan 8.380 nan 0.000 0.425 218 E N 0.498 120.789 120.200 0.151 0.000 2.273 218 E HA -0.158 4.191 4.350 -0.001 0.000 0.198 218 E C 1.597 178.294 176.600 0.163 0.000 1.002 218 E CA 0.881 57.409 56.400 0.213 0.000 0.828 218 E CB -0.046 29.755 29.700 0.168 0.000 0.747 218 E HN 0.368 nan 8.360 nan 0.000 0.491 219 A N 1.482 124.333 122.820 0.052 0.000 1.908 219 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 219 A C -0.231 177.302 177.584 -0.084 0.000 1.181 219 A CA 1.281 53.302 52.037 -0.025 0.000 0.627 219 A CB -1.403 17.575 19.000 -0.036 0.000 0.818 219 A HN 0.343 nan 8.150 nan 0.000 0.445 220 P HA -0.064 nan 4.420 nan 0.000 0.226 220 P C 0.276 177.391 177.300 -0.310 0.000 1.153 220 P CA 0.738 63.667 63.100 -0.286 0.000 0.777 220 P CB -0.181 31.270 31.700 -0.414 0.000 0.794 221 Y N -1.580 118.709 120.300 -0.019 0.000 2.529 221 Y HA 0.060 4.609 4.550 -0.001 0.000 0.290 221 Y C 1.300 177.183 175.900 -0.028 0.000 1.177 221 Y CA -0.710 57.381 58.100 -0.015 0.000 1.305 221 Y CB -1.122 37.338 38.460 -0.001 0.000 1.047 221 Y HN -0.085 nan 8.280 nan 0.000 0.522 222 c N 1.013 119.639 118.600 0.043 0.000 2.539 222 c HA 0.426 4.996 4.570 -0.001 0.000 0.392 222 c C 0.444 174.521 174.090 -0.021 0.000 1.269 222 c CA -0.606 55.714 56.329 -0.016 0.000 2.250 222 c CB 0.394 42.839 42.510 -0.109 0.000 2.584 222 c HN 0.255 nan 8.230 nan 0.000 0.589 223 Q N 1.265 121.051 119.800 -0.023 0.000 2.342 223 Q HA 0.724 5.064 4.340 -0.001 0.000 0.267 223 Q C -1.297 174.683 176.000 -0.034 0.000 1.038 223 Q CA -0.390 55.404 55.803 -0.014 0.000 0.832 223 Q CB 1.567 30.309 28.738 0.007 0.000 1.323 223 Q HN 0.623 nan 8.270 nan 0.000 0.448 224 L N 3.819 125.030 121.223 -0.022 0.000 2.305 224 L HA 0.601 4.940 4.340 -0.001 0.000 0.284 224 L C -1.440 175.436 176.870 0.011 0.000 1.013 224 L CA -0.052 54.780 54.840 -0.013 0.000 0.819 224 L CB 1.248 43.308 42.059 0.002 0.000 1.227 224 L HN 0.819 nan 8.230 nan 0.000 0.417 225 D N 3.118 123.529 120.400 0.019 0.000 2.559 225 D HA 0.631 5.270 4.640 -0.001 0.000 0.250 225 D C -1.495 174.841 176.300 0.061 0.000 1.135 225 D CA -0.697 53.323 54.000 0.033 0.000 0.955 225 D CB 1.960 42.774 40.800 0.024 0.000 1.442 225 D HN 0.170 nan 8.370 nan 0.000 0.471 226 V N 0.856 120.822 119.914 0.087 0.000 2.409 226 V HA 0.411 4.531 4.120 -0.001 0.000 0.290 226 V C -0.651 175.518 176.094 0.125 0.000 1.017 226 V CA -0.751 61.648 62.300 0.164 0.000 0.841 226 V CB 1.570 33.561 31.823 0.280 0.000 1.003 226 V HN 0.589 nan 8.190 nan 0.000 0.426 227 V N 5.777 125.743 119.914 0.087 0.000 2.394 227 V HA 0.413 4.532 4.120 -0.001 0.000 0.282 227 V C 0.065 176.163 176.094 0.007 0.000 1.031 227 V CA -0.670 61.639 62.300 0.014 0.000 0.881 227 V CB 1.933 33.752 31.823 -0.007 0.000 0.982 227 V HN 0.562 nan 8.190 nan 0.000 0.451 228 V N 5.896 125.754 119.914 -0.093 0.000 2.368 228 V HA 0.338 4.457 4.120 -0.001 0.000 0.266 228 V C 0.180 176.131 176.094 -0.238 0.000 1.045 228 V CA -0.333 61.869 62.300 -0.164 0.000 0.899 228 V CB 0.096 31.847 31.823 -0.120 0.000 1.006 228 V HN 0.811 nan 8.190 nan 0.000 0.470 229 H N 1.978 120.949 119.070 -0.164 0.000 2.615 229 H HA 0.350 4.906 4.556 0.000 0.000 0.346 229 H C -0.596 174.668 175.328 -0.106 0.000 1.200 229 H CA -1.065 54.941 56.048 -0.069 0.000 1.264 229 H CB 1.582 31.368 29.762 0.040 0.000 1.699 229 H HN 0.533 nan 8.280 nan 0.000 0.567 230 D N 1.068 121.511 120.400 0.072 0.000 2.474 230 D HA -0.141 4.498 4.640 -0.001 0.000 0.232 230 D C 0.964 177.267 176.300 0.005 0.000 1.177 230 D CA 0.785 54.797 54.000 0.019 0.000 0.876 230 D CB 0.193 41.012 40.800 0.031 0.000 1.208 230 D HN 0.654 nan 8.370 nan 0.000 0.464 231 N N 1.905 120.606 118.700 0.001 0.000 2.738 231 N HA -0.334 4.405 4.740 -0.001 0.000 0.249 231 N C -1.123 174.397 175.510 0.018 0.000 1.047 231 N CA 0.773 53.833 53.050 0.017 0.000 0.707 231 N CB -1.395 37.103 38.487 0.019 0.000 0.937 231 N HN 0.673 nan 8.380 nan 0.000 0.545 232 N N -0.894 117.795 118.700 -0.018 0.000 2.727 232 N HA -0.203 4.536 4.740 -0.001 0.000 0.251 232 N C -0.993 174.521 175.510 0.007 0.000 1.040 232 N CA 0.980 54.031 53.050 0.001 0.000 0.712 232 N CB -0.496 38.096 38.487 0.174 0.000 0.912 232 N HN 0.485 nan 8.380 nan 0.000 0.545 233 R N 1.188 121.600 120.500 -0.147 0.000 2.437 233 R HA 0.419 4.759 4.340 -0.001 0.000 0.310 233 R C -1.116 175.167 176.300 -0.028 0.000 0.955 233 R CA -0.483 55.657 56.100 0.065 0.000 0.851 233 R CB 1.045 31.413 30.300 0.114 0.000 1.161 233 R HN 0.163 nan 8.270 nan 0.000 0.446 234 Y N 1.056 121.445 120.300 0.149 0.000 2.364 234 Y HA 0.281 4.831 4.550 0.000 0.000 0.340 234 Y C 0.197 175.847 175.900 -0.416 0.000 0.975 234 Y CA -0.781 57.283 58.100 -0.060 0.000 1.089 234 Y CB 2.119 40.399 38.460 -0.301 0.000 1.192 234 Y HN 0.272 nan 8.280 nan 0.000 0.454 235 Q N 2.879 122.474 119.800 -0.342 0.000 2.322 235 Q HA 0.569 4.909 4.340 -0.001 0.000 0.265 235 Q C -1.745 174.106 176.000 -0.248 0.000 0.985 235 Q CA -0.767 54.556 55.803 -0.799 0.000 0.849 235 Q CB 2.442 30.849 28.738 -0.552 0.000 1.274 235 Q HN 0.662 nan 8.270 nan 0.000 0.449 236 V N 4.804 124.591 119.914 -0.212 0.000 2.495 236 V HA 0.582 4.702 4.120 -0.001 0.000 0.298 236 V C -1.263 174.815 176.094 -0.027 0.000 1.031 236 V CA -0.254 62.032 62.300 -0.022 0.000 0.871 236 V CB 1.588 33.450 31.823 0.065 0.000 0.988 236 V HN 0.733 nan 8.190 nan 0.000 0.432 237 K N 4.659 125.063 120.400 0.006 0.000 2.400 237 K HA 0.939 5.258 4.320 -0.001 0.000 0.246 237 K C -0.004 176.604 176.600 0.013 0.000 0.995 237 K CA -0.290 56.010 56.287 0.021 0.000 0.840 237 K CB 2.192 34.710 32.500 0.031 0.000 1.293 237 K HN 1.284 nan 8.250 nan 0.000 0.445 238 G N -0.167 108.644 108.800 0.019 0.000 2.396 238 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.254 238 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.254 238 G C -0.855 173.917 174.900 -0.213 0.000 1.248 238 G CA -0.607 44.464 45.100 -0.048 0.000 1.033 238 G HN 1.024 nan 8.290 nan 0.000 0.502 239 c N -1.280 117.109 118.600 -0.352 0.000 3.236 239 c HA 0.981 5.550 4.570 -0.001 0.000 0.312 239 c C -0.554 173.328 174.090 -0.346 0.000 1.374 239 c CA -0.618 55.370 56.329 -0.568 0.000 1.455 239 c CB 0.591 42.482 42.510 -1.033 0.000 1.834 239 c HN 1.736 nan 8.230 nan 0.000 0.460 240 L N -0.390 120.625 121.223 -0.347 0.000 2.341 240 L HA 0.969 5.308 4.340 -0.001 0.000 0.254 240 L C 0.277 176.988 176.870 -0.266 0.000 1.040 240 L CA -1.240 53.416 54.840 -0.308 0.000 0.837 240 L CB -0.125 41.678 42.059 -0.428 0.000 1.425 240 L HN 1.191 nan 8.230 nan 0.000 0.414 241 A N 0.152 122.840 122.820 -0.220 0.000 2.448 241 A HA 0.433 4.752 4.320 -0.001 0.000 0.239 241 A C 0.526 177.991 177.584 -0.198 0.000 1.080 241 A CA -0.170 51.772 52.037 -0.158 0.000 0.779 241 A CB -0.073 18.864 19.000 -0.103 0.000 1.026 241 A HN 0.833 nan 8.150 nan 0.000 0.499 242 R N 0.584 120.986 120.500 -0.163 0.000 2.638 242 R HA 0.063 4.402 4.340 -0.001 0.000 0.268 242 R C -0.614 175.438 176.300 -0.413 0.000 1.006 242 R CA 0.593 56.529 56.100 -0.274 0.000 1.088 242 R CB 0.225 30.378 30.300 -0.244 0.000 0.950 242 R HN 0.727 nan 8.270 nan 0.000 0.419 243 Q N 3.109 122.601 119.800 -0.514 0.000 2.377 243 Q HA 0.185 4.524 4.340 -0.001 0.000 0.271 243 Q C -0.902 174.740 176.000 -0.596 0.000 1.077 243 Q CA -0.441 55.108 55.803 -0.425 0.000 0.820 243 Q CB 1.696 30.293 28.738 -0.235 0.000 1.347 243 Q HN 0.731 nan 8.270 nan 0.000 0.444 244 Y N -0.352 119.957 120.300 0.014 0.000 2.682 244 Y HA 0.279 4.828 4.550 -0.000 0.000 0.251 244 Y C -0.272 175.653 175.900 0.040 0.000 1.172 244 Y CA -0.275 57.839 58.100 0.024 0.000 1.186 244 Y CB 0.934 39.404 38.460 0.015 0.000 1.216 244 Y HN 0.276 nan 8.280 nan 0.000 0.540 245 K N -0.242 120.246 120.400 0.147 0.000 2.372 245 K HA 0.576 4.896 4.320 -0.001 0.000 0.251 245 K C -3.018 173.650 176.600 0.113 0.000 1.055 245 K CA -2.488 53.874 56.287 0.125 0.000 0.879 245 K CB -0.063 32.514 32.500 0.128 0.000 1.384 245 K HN -0.314 nan 8.250 nan 0.000 0.465 246 P HA 0.225 nan 4.420 nan 0.000 0.281 246 P C -0.998 176.432 177.300 0.216 0.000 1.252 246 P CA -0.283 62.906 63.100 0.149 0.000 0.778 246 P CB 0.236 32.017 31.700 0.134 0.000 0.895 247 F N 2.946 122.911 119.950 0.026 0.000 2.410 247 F HA 0.564 5.091 4.527 -0.001 0.000 0.348 247 F C 0.702 176.515 175.800 0.021 0.000 1.106 247 F CA 0.045 58.053 58.000 0.012 0.000 1.163 247 F CB 0.681 39.664 39.000 -0.028 0.000 1.129 247 F HN 0.338 nan 8.300 nan 0.000 0.516 248 G N 6.581 115.180 108.800 -0.336 0.000 2.388 248 G HA2 0.585 4.544 3.960 -0.001 0.000 0.330 248 G HA3 0.585 4.544 3.960 -0.001 0.000 0.330 248 G C -1.568 173.024 174.900 -0.513 0.000 1.142 248 G CA -0.713 44.252 45.100 -0.224 0.000 0.908 248 G HN 0.661 nan 8.290 nan 0.000 0.473 249 L N 1.024 121.901 121.223 -0.577 0.000 2.325 249 L HA 0.499 4.839 4.340 -0.001 0.000 0.278 249 L C 0.279 176.772 176.870 -0.628 0.000 1.023 249 L CA -0.677 53.776 54.840 -0.645 0.000 0.811 249 L CB 2.238 43.880 42.059 -0.696 0.000 1.249 249 L HN 0.389 nan 8.230 nan 0.000 0.431 250 S N 2.287 117.614 115.700 -0.621 0.000 2.498 250 S HA 0.606 5.076 4.470 -0.001 0.000 0.324 250 S C -0.734 173.406 174.600 -0.766 0.000 1.071 250 S CA -0.443 57.452 58.200 -0.507 0.000 1.113 250 S CB 0.253 63.285 63.200 -0.279 0.000 0.976 250 S HN 0.225 nan 8.310 nan 0.000 0.462 251 F N 1.832 121.215 119.950 -0.944 0.000 2.458 251 F HA 0.670 5.196 4.527 -0.001 0.000 0.330 251 F C 0.661 175.989 175.800 -0.786 0.000 1.082 251 F CA -1.003 56.409 58.000 -0.979 0.000 0.995 251 F CB 1.089 39.175 39.000 -1.524 0.000 1.170 251 F HN 0.520 nan 8.300 nan 0.000 0.478 252 A N 1.946 124.644 122.820 -0.202 0.000 2.328 252 A HA 0.603 4.923 4.320 -0.001 0.000 0.284 252 A C -0.564 177.042 177.584 0.036 0.000 1.160 252 A CA -0.618 51.361 52.037 -0.097 0.000 0.818 252 A CB 0.277 19.257 19.000 -0.033 0.000 1.087 252 A HN 0.563 nan 8.150 nan 0.000 0.504 253 V N 3.528 123.440 119.914 -0.004 0.000 2.572 253 V HA 0.038 4.158 4.120 -0.001 0.000 0.291 253 V C 0.951 177.090 176.094 0.075 0.000 1.039 253 V CA -0.051 62.275 62.300 0.045 0.000 1.055 253 V CB 0.959 32.546 31.823 -0.393 0.000 0.969 253 V HN 1.033 nan 8.190 nan 0.000 0.482 254 Q N 2.290 122.180 119.800 0.150 0.000 2.259 254 Q HA 0.074 4.413 4.340 -0.001 0.000 0.201 254 Q C 0.884 176.904 176.000 0.034 0.000 0.938 254 Q CA 0.619 56.464 55.803 0.070 0.000 0.872 254 Q CB -0.035 28.716 28.738 0.022 0.000 0.971 254 Q HN 0.720 nan 8.270 nan 0.000 0.494 255 N N 1.431 120.155 118.700 0.039 0.000 2.816 255 N HA 0.033 4.772 4.740 -0.001 0.000 0.236 255 N C 0.575 176.122 175.510 0.060 0.000 1.076 255 N CA 0.176 53.251 53.050 0.041 0.000 0.902 255 N CB 0.859 39.371 38.487 0.042 0.000 1.149 255 N HN 0.096 nan 8.380 nan 0.000 0.506 256 T N -0.446 114.124 114.554 0.028 0.000 2.821 256 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 256 T C 0.949 175.662 174.700 0.021 0.000 1.046 256 T CA 1.085 63.199 62.100 0.022 0.000 1.139 256 T CB 0.048 68.892 68.868 -0.040 0.000 0.871 256 T HN 0.172 nan 8.240 nan 0.000 0.454 257 D N 2.086 122.485 120.400 -0.001 0.000 2.117 257 D HA 0.095 4.735 4.640 -0.001 0.000 0.198 257 D C 2.524 178.842 176.300 0.031 0.000 0.982 257 D CA 1.465 55.459 54.000 -0.011 0.000 0.828 257 D CB -0.773 40.034 40.800 0.011 0.000 0.967 257 D HN 0.568 nan 8.370 nan 0.000 0.464 258 A N 0.210 123.067 122.820 0.062 0.000 1.877 258 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 258 A C 2.193 179.837 177.584 0.099 0.000 1.186 258 A CA 1.241 53.322 52.037 0.073 0.000 0.620 258 A CB -1.161 17.884 19.000 0.076 0.000 0.822 258 A HN 0.252 nan 8.150 nan 0.000 0.443 259 Y N 0.661 120.956 120.300 -0.007 0.000 2.069 259 Y HA -0.267 4.282 4.550 -0.000 0.000 0.278 259 Y C 2.773 178.664 175.900 -0.016 0.000 1.175 259 Y CA 1.529 59.628 58.100 -0.001 0.000 1.134 259 Y CB -0.745 37.719 38.460 0.006 0.000 0.965 259 Y HN 0.320 nan 8.280 nan 0.000 0.498 260 A N -0.142 122.680 122.820 0.004 0.000 1.873 260 A HA -0.057 4.263 4.320 -0.001 0.000 0.215 260 A C 2.466 180.029 177.584 -0.035 0.000 1.186 260 A CA 1.912 53.897 52.037 -0.087 0.000 0.616 260 A CB -1.512 17.338 19.000 -0.250 0.000 0.823 260 A HN 0.572 nan 8.150 nan 0.000 0.442 261 A N 0.019 122.837 122.820 -0.005 0.000 1.892 261 A HA 0.066 4.386 4.320 -0.001 0.000 0.218 261 A C 2.522 180.078 177.584 -0.047 0.000 1.188 261 A CA 2.443 54.476 52.037 -0.006 0.000 0.631 261 A CB -1.097 17.913 19.000 0.016 0.000 0.822 261 A HN 1.091 nan 8.150 nan 0.000 0.447 262 A N -0.137 122.648 122.820 -0.058 0.000 1.877 262 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 262 A C 2.131 179.649 177.584 -0.110 0.000 1.186 262 A CA 1.487 53.482 52.037 -0.071 0.000 0.620 262 A CB -0.623 18.336 19.000 -0.069 0.000 0.822 262 A HN 0.500 nan 8.150 nan 0.000 0.443 263 I N -0.474 119.989 120.570 -0.179 0.000 2.264 263 I HA -0.280 3.890 4.170 -0.001 0.000 0.248 263 I C 2.286 178.352 176.117 -0.084 0.000 1.111 263 I CA 1.471 62.672 61.300 -0.166 0.000 1.382 263 I CB -0.364 37.488 38.000 -0.247 0.000 1.060 263 I HN 0.315 nan 8.210 nan 0.000 0.418 264 I N 0.209 120.737 120.570 -0.070 0.000 2.315 264 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 264 I C 2.595 178.641 176.117 -0.119 0.000 1.117 264 I CA 1.276 62.532 61.300 -0.073 0.000 1.404 264 I CB -0.241 37.716 38.000 -0.072 0.000 1.071 264 I HN 0.285 nan 8.210 nan 0.000 0.419 265 Q N 0.221 119.945 119.800 -0.126 0.000 2.079 265 Q HA -0.185 4.155 4.340 -0.001 0.000 0.200 265 Q C 2.334 178.308 176.000 -0.043 0.000 0.974 265 Q CA 1.286 57.023 55.803 -0.111 0.000 0.840 265 Q CB -0.102 28.602 28.738 -0.057 0.000 0.898 265 Q HN 0.389 nan 8.270 nan 0.000 0.430 266 R N 0.358 120.836 120.500 -0.036 0.000 2.127 266 R HA -0.170 4.169 4.340 -0.001 0.000 0.238 266 R C 2.136 178.445 176.300 0.014 0.000 1.134 266 R CA 1.404 57.494 56.100 -0.016 0.000 0.975 266 R CB 0.023 30.300 30.300 -0.038 0.000 0.865 266 R HN 0.350 nan 8.270 nan 0.000 0.447 267 Q N -0.271 119.534 119.800 0.010 0.000 2.250 267 Q HA 0.015 4.355 4.340 -0.001 0.000 0.200 267 Q C 2.056 178.047 176.000 -0.014 0.000 0.941 267 Q CA 0.662 56.504 55.803 0.064 0.000 0.872 267 Q CB 0.216 29.001 28.738 0.078 0.000 0.965 267 Q HN 0.330 nan 8.270 nan 0.000 0.480 268 L N 0.358 121.547 121.223 -0.057 0.000 2.093 268 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 268 L C 2.627 179.492 176.870 -0.007 0.000 1.085 268 L CA 1.106 55.909 54.840 -0.061 0.000 0.755 268 L CB -0.376 41.631 42.059 -0.087 0.000 0.904 268 L HN 0.159 nan 8.230 nan 0.000 0.435 269 R N 1.165 121.675 120.500 0.016 0.000 2.062 269 R HA -0.227 4.112 4.340 -0.001 0.000 0.231 269 R C 2.390 178.714 176.300 0.039 0.000 1.136 269 R CA 1.966 58.087 56.100 0.034 0.000 0.948 269 R CB -0.143 30.180 30.300 0.037 0.000 0.845 269 R HN 0.192 nan 8.270 nan 0.000 0.430 270 K N 0.581 121.016 120.400 0.059 0.000 2.152 270 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 270 K C 1.825 178.485 176.600 0.100 0.000 1.048 270 K CA 1.344 57.686 56.287 0.092 0.000 0.933 270 K CB -0.124 32.462 32.500 0.142 0.000 0.721 270 K HN 0.273 nan 8.250 nan 0.000 0.447 271 L N 0.335 121.588 121.223 0.051 0.000 2.552 271 L HA 0.080 4.420 4.340 -0.001 0.000 0.227 271 L C 1.018 177.885 176.870 -0.006 0.000 1.146 271 L CA 0.528 55.358 54.840 -0.015 0.000 0.858 271 L CB -0.412 41.564 42.059 -0.138 0.000 0.969 271 L HN 0.628 nan 8.230 nan 0.000 0.451 272 G N 1.374 110.181 108.800 0.012 0.000 2.249 272 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.273 272 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.273 272 G C 0.166 175.069 174.900 0.006 0.000 1.036 272 G CA 0.033 45.141 45.100 0.013 0.000 0.824 272 G HN 0.361 nan 8.290 nan 0.000 0.504 273 I N -0.015 120.556 120.570 0.003 0.000 2.331 273 I HA 0.364 4.534 4.170 -0.001 0.000 0.292 273 I C 0.618 176.765 176.117 0.051 0.000 0.998 273 I CA -0.718 60.589 61.300 0.012 0.000 1.267 273 I CB 1.516 39.509 38.000 -0.011 0.000 1.386 273 I HN 0.249 nan 8.210 nan 0.000 0.476 274 E N 6.072 126.308 120.200 0.061 0.000 2.301 274 E HA 0.440 4.789 4.350 -0.001 0.000 0.275 274 E C -1.630 175.067 176.600 0.161 0.000 1.030 274 E CA -0.404 56.046 56.400 0.083 0.000 0.852 274 E CB 1.281 31.005 29.700 0.041 0.000 1.060 274 E HN 0.463 nan 8.360 nan 0.000 0.401 275 F N 3.590 123.533 119.950 -0.011 0.000 2.635 275 F HA 0.372 4.898 4.527 -0.001 0.000 0.314 275 F C -1.207 174.589 175.800 -0.007 0.000 1.119 275 F CA -0.440 57.554 58.000 -0.010 0.000 1.000 275 F CB 1.440 40.434 39.000 -0.011 0.000 1.278 275 F HN 0.557 nan 8.300 nan 0.000 0.446 276 N N 2.291 120.455 118.700 -0.894 0.000 2.116 276 N HA 0.257 4.997 4.740 -0.001 0.000 0.230 276 N C 0.292 175.339 175.510 -0.772 0.000 1.326 276 N CA -0.212 52.461 53.050 -0.629 0.000 0.867 276 N CB 1.396 39.709 38.487 -0.291 0.000 1.174 276 N HN 0.697 nan 8.380 nan 0.000 0.506 277 G N 0.396 108.361 108.800 -1.391 0.000 2.525 277 G HA2 0.348 4.308 3.960 -0.001 0.000 0.287 277 G HA3 0.348 4.308 3.960 -0.001 0.000 0.287 277 G C -0.259 174.487 174.900 -0.256 0.000 1.350 277 G CA -0.416 44.300 45.100 -0.640 0.000 1.039 277 G HN -0.010 nan 8.290 nan 0.000 0.513 278 K N -1.288 119.114 120.400 0.002 0.000 2.126 278 K HA 0.427 4.746 4.320 -0.001 0.000 0.257 278 K C -0.728 176.019 176.600 0.244 0.000 1.007 278 K CA -0.446 55.904 56.287 0.105 0.000 0.928 278 K CB 1.809 34.343 32.500 0.058 0.000 1.013 278 K HN 0.085 nan 8.250 nan 0.000 0.473 279 V N 4.043 124.065 119.914 0.181 0.000 2.318 279 V HA 0.169 4.289 4.120 -0.001 0.000 0.271 279 V C -0.800 175.350 176.094 0.094 0.000 1.030 279 V CA -0.705 61.681 62.300 0.143 0.000 0.844 279 V CB 0.588 32.476 31.823 0.109 0.000 1.015 279 V HN 0.429 nan 8.190 nan 0.000 0.460 280 L N 6.592 127.866 121.223 0.086 0.000 2.329 280 L HA 0.614 4.954 4.340 -0.001 0.000 0.279 280 L C -0.169 176.738 176.870 0.061 0.000 1.014 280 L CA -0.481 54.398 54.840 0.066 0.000 0.814 280 L CB 1.696 43.792 42.059 0.063 0.000 1.257 280 L HN 0.475 nan 8.230 nan 0.000 0.424 281 L N 4.810 126.065 121.223 0.054 0.000 2.495 281 L HA 0.346 4.685 4.340 -0.001 0.000 0.248 281 L C -1.349 175.549 176.870 0.048 0.000 1.229 281 L CA -1.005 53.868 54.840 0.054 0.000 0.942 281 L CB 0.999 43.088 42.059 0.051 0.000 1.242 281 L HN 0.441 nan 8.230 nan 0.000 0.484 282 P HA -0.123 nan 4.420 nan 0.000 0.225 282 P C 0.509 177.834 177.300 0.042 0.000 1.148 282 P CA 0.679 63.804 63.100 0.042 0.000 0.779 282 P CB 0.300 32.025 31.700 0.041 0.000 0.780 283 Q N -2.020 117.808 119.800 0.046 0.000 2.217 283 Q HA -0.175 4.165 4.340 -0.001 0.000 0.170 283 Q C 0.421 176.450 176.000 0.048 0.000 0.597 283 Q CA 1.580 57.410 55.803 0.046 0.000 1.426 283 Q CB -1.830 26.933 28.738 0.040 0.000 1.504 283 Q HN 0.529 nan 8.270 nan 0.000 0.860 284 K N 0.362 120.790 120.400 0.047 0.000 2.211 284 K HA 0.722 5.042 4.320 -0.001 0.000 0.237 284 K C -2.687 173.946 176.600 0.055 0.000 1.002 284 K CA -2.111 54.206 56.287 0.051 0.000 0.885 284 K CB 1.008 33.535 32.500 0.044 0.000 1.136 284 K HN -0.251 nan 8.250 nan 0.000 0.448 285 P HA 0.054 nan 4.420 nan 0.000 0.269 285 P C -0.766 176.564 177.300 0.049 0.000 1.215 285 P CA -0.016 63.122 63.100 0.063 0.000 0.780 285 P CB 0.369 32.118 31.700 0.082 0.000 0.898 286 Q N 1.447 121.272 119.800 0.041 0.000 2.337 286 Q HA 0.365 4.705 4.340 -0.001 0.000 0.266 286 Q C -0.266 175.749 176.000 0.026 0.000 1.023 286 Q CA -0.800 55.022 55.803 0.032 0.000 0.829 286 Q CB 1.619 30.373 28.738 0.027 0.000 1.306 286 Q HN 0.350 nan 8.270 nan 0.000 0.449 287 Q N 0.260 120.074 119.800 0.023 0.000 2.260 287 Q HA 0.814 5.154 4.340 -0.001 0.000 0.238 287 Q C -0.027 175.981 176.000 0.013 0.000 0.948 287 Q CA -0.079 55.736 55.803 0.019 0.000 0.895 287 Q CB 1.647 30.397 28.738 0.019 0.000 1.218 287 Q HN 0.848 nan 8.270 nan 0.000 0.470 288 G N 0.343 109.148 108.800 0.009 0.000 2.361 288 G HA2 0.337 4.297 3.960 -0.001 0.000 0.299 288 G HA3 0.337 4.297 3.960 -0.001 0.000 0.299 288 G C -1.784 173.117 174.900 0.001 0.000 1.544 288 G CA -0.936 44.167 45.100 0.004 0.000 0.860 288 G HN 0.579 nan 8.290 nan 0.000 0.610 289 Q N 0.245 120.044 119.800 -0.001 0.000 2.288 289 Q HA 0.592 4.932 4.340 -0.001 0.000 0.258 289 Q C 0.131 176.125 176.000 -0.009 0.000 0.957 289 Q CA -0.811 54.989 55.803 -0.004 0.000 0.919 289 Q CB 1.907 30.643 28.738 -0.003 0.000 1.185 289 Q HN 0.691 nan 8.270 nan 0.000 0.408 290 L N 4.636 125.853 121.223 -0.010 0.000 2.700 290 L HA -0.067 4.273 4.340 -0.001 0.000 0.272 290 L C -0.234 176.624 176.870 -0.019 0.000 1.176 290 L CA 0.893 55.723 54.840 -0.016 0.000 0.961 290 L CB 0.003 42.054 42.059 -0.013 0.000 1.249 290 L HN 0.975 nan 8.230 nan 0.000 0.487 291 L N 5.038 126.245 121.223 -0.026 0.000 2.463 291 L HA 0.470 4.810 4.340 -0.001 0.000 0.219 291 L C 0.645 177.497 176.870 -0.030 0.000 1.088 291 L CA 0.471 55.294 54.840 -0.027 0.000 0.849 291 L CB -0.228 41.812 42.059 -0.032 0.000 1.012 291 L HN 0.845 nan 8.230 nan 0.000 0.468 292 A N 0.224 123.024 122.820 -0.033 0.000 2.592 292 A HA 0.484 4.804 4.320 -0.001 0.000 0.300 292 A C -1.356 176.209 177.584 -0.033 0.000 0.994 292 A CA -0.645 51.373 52.037 -0.031 0.000 0.707 292 A CB 0.990 19.969 19.000 -0.036 0.000 1.273 292 A HN -0.043 nan 8.150 nan 0.000 0.413 293 K N 1.287 121.676 120.400 -0.018 0.000 2.581 293 K HA 0.516 4.835 4.320 -0.001 0.000 0.249 293 K C -1.461 175.152 176.600 0.021 0.000 0.966 293 K CA -0.508 55.773 56.287 -0.010 0.000 0.811 293 K CB 1.371 33.856 32.500 -0.025 0.000 1.223 293 K HN 1.053 nan 8.250 nan 0.000 0.438 294 H N 4.243 123.283 119.070 -0.050 0.000 2.502 294 H HA 0.454 5.009 4.556 -0.001 0.000 0.327 294 H C -1.153 174.162 175.328 -0.020 0.000 1.099 294 H CA -0.253 55.777 56.048 -0.030 0.000 1.323 294 H CB 0.747 30.494 29.762 -0.025 0.000 1.450 294 H HN 0.387 nan 8.280 nan 0.000 0.502 295 L N 4.269 125.194 121.223 -0.497 0.000 2.346 295 L HA 0.350 4.689 4.340 -0.001 0.000 0.276 295 L C 0.335 176.967 176.870 -0.396 0.000 1.006 295 L CA -0.970 53.683 54.840 -0.311 0.000 0.817 295 L CB 1.955 43.892 42.059 -0.204 0.000 1.272 295 L HN 0.774 nan 8.230 nan 0.000 0.421 296 S N 2.054 117.685 115.700 -0.114 0.000 2.641 296 S HA 0.339 4.808 4.470 -0.001 0.000 0.261 296 S C 0.059 174.651 174.600 -0.013 0.000 1.257 296 S CA -0.756 57.446 58.200 0.004 0.000 0.983 296 S CB 0.731 64.040 63.200 0.182 0.000 0.990 296 S HN 0.501 nan 8.310 nan 0.000 0.572 297 K N 1.681 122.109 120.400 0.046 0.000 2.380 297 K HA 0.239 4.559 4.320 -0.001 0.000 0.267 297 K C -2.149 174.493 176.600 0.071 0.000 0.990 297 K CA -1.165 55.150 56.287 0.048 0.000 0.946 297 K CB -0.150 32.391 32.500 0.069 0.000 0.937 297 K HN 0.537 nan 8.250 nan 0.000 0.491 298 P HA 0.016 nan 4.420 nan 0.000 0.279 298 P C 0.546 177.927 177.300 0.135 0.000 1.276 298 P CA -0.471 62.670 63.100 0.069 0.000 0.801 298 P CB 0.606 32.333 31.700 0.044 0.000 1.127 299 L N 1.796 123.128 121.223 0.181 0.000 2.012 299 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 299 L C -0.915 176.040 176.870 0.142 0.000 1.073 299 L CA 2.813 57.777 54.840 0.207 0.000 0.748 299 L CB -2.461 39.721 42.059 0.205 0.000 0.891 299 L HN 0.310 nan 8.230 nan 0.000 0.431 300 P HA -0.150 nan 4.420 nan 0.000 0.216 300 P C 0.897 178.248 177.300 0.086 0.000 1.153 300 P CA 1.876 65.033 63.100 0.096 0.000 0.858 300 P CB -0.129 31.621 31.700 0.083 0.000 0.789 301 D N -0.858 119.592 120.400 0.084 0.000 2.123 301 D HA -0.133 4.507 4.640 -0.001 0.000 0.196 301 D C 1.935 178.290 176.300 0.091 0.000 0.992 301 D CA 0.924 54.969 54.000 0.076 0.000 0.833 301 D CB -0.747 40.096 40.800 0.071 0.000 0.954 301 D HN 0.115 nan 8.370 nan 0.000 0.455 302 L N 0.130 121.430 121.223 0.128 0.000 2.083 302 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 302 L C 2.252 179.192 176.870 0.116 0.000 1.083 302 L CA 0.727 55.658 54.840 0.151 0.000 0.752 302 L CB -0.300 41.909 42.059 0.249 0.000 0.899 302 L HN 0.154 nan 8.230 nan 0.000 0.433 303 L N -0.334 120.951 121.223 0.102 0.000 2.072 303 L HA -0.192 4.147 4.340 -0.001 0.000 0.205 303 L C 2.704 179.598 176.870 0.038 0.000 1.079 303 L CA 1.065 55.946 54.840 0.068 0.000 0.752 303 L CB -0.488 41.612 42.059 0.067 0.000 0.906 303 L HN 0.261 nan 8.230 nan 0.000 0.436 304 K N 1.219 121.648 120.400 0.048 0.000 2.009 304 K HA -0.274 4.046 4.320 -0.001 0.000 0.210 304 K C 2.226 178.841 176.600 0.024 0.000 1.049 304 K CA 1.863 58.170 56.287 0.033 0.000 0.929 304 K CB -0.043 32.482 32.500 0.042 0.000 0.714 304 K HN 0.086 nan 8.250 nan 0.000 0.440 305 K N 0.547 120.970 120.400 0.037 0.000 2.147 305 K HA -0.146 4.174 4.320 -0.001 0.000 0.205 305 K C 2.242 178.856 176.600 0.024 0.000 1.049 305 K CA 1.425 57.732 56.287 0.032 0.000 0.936 305 K CB -0.090 32.435 32.500 0.041 0.000 0.722 305 K HN 0.244 nan 8.250 nan 0.000 0.446 306 M N -0.084 119.533 119.600 0.027 0.000 2.123 306 M HA -0.136 4.344 4.480 -0.001 0.000 0.263 306 M C 1.737 178.026 176.300 -0.017 0.000 1.069 306 M CA 1.263 56.575 55.300 0.020 0.000 1.133 306 M CB 0.068 32.692 32.600 0.039 0.000 1.356 306 M HN 0.179 nan 8.290 nan 0.000 0.415 307 M N -0.015 119.553 119.600 -0.053 0.000 2.123 307 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 307 M C 2.060 178.307 176.300 -0.088 0.000 1.069 307 M CA 1.665 56.887 55.300 -0.131 0.000 1.133 307 M CB -1.183 31.269 32.600 -0.246 0.000 1.356 307 M HN 0.172 nan 8.290 nan 0.000 0.415 308 K N 0.636 121.013 120.400 -0.039 0.000 2.062 308 K HA -0.126 4.194 4.320 -0.001 0.000 0.205 308 K C 1.913 178.517 176.600 0.008 0.000 1.051 308 K CA 1.240 57.524 56.287 -0.005 0.000 0.941 308 K CB 0.036 32.544 32.500 0.013 0.000 0.719 308 K HN 0.279 nan 8.250 nan 0.000 0.440 309 K N -1.083 119.324 120.400 0.011 0.000 2.358 309 K HA 0.145 4.465 4.320 -0.001 0.000 0.200 309 K C -0.362 176.260 176.600 0.036 0.000 1.030 309 K CA 0.325 56.628 56.287 0.026 0.000 1.097 309 K CB 0.683 33.199 32.500 0.026 0.000 0.862 309 K HN -0.044 nan 8.250 nan 0.000 0.534 310 S N 1.863 117.576 115.700 0.021 0.000 3.766 310 S HA -0.124 4.346 4.470 -0.001 0.000 0.416 310 S C -0.871 173.760 174.600 0.052 0.000 0.902 310 S CA 0.592 58.809 58.200 0.028 0.000 1.283 310 S CB -1.454 61.769 63.200 0.038 0.000 0.891 310 S HN 0.663 nan 8.310 nan 0.000 0.556 311 D N 1.421 121.845 120.400 0.040 0.000 2.352 311 D HA 0.194 4.833 4.640 -0.001 0.000 0.245 311 D C 1.407 177.737 176.300 0.050 0.000 1.224 311 D CA -0.440 53.586 54.000 0.043 0.000 0.879 311 D CB 0.375 41.194 40.800 0.031 0.000 1.057 311 D HN 0.408 nan 8.370 nan 0.000 0.491 312 N N 3.083 121.821 118.700 0.064 0.000 2.036 312 N HA -0.215 4.524 4.740 -0.001 0.000 0.195 312 N C 1.531 177.078 175.510 0.063 0.000 1.037 312 N CA 1.311 54.399 53.050 0.063 0.000 0.855 312 N CB -0.067 38.468 38.487 0.080 0.000 1.033 312 N HN 0.628 nan 8.380 nan 0.000 0.423 313 Q N 0.241 120.068 119.800 0.046 0.000 2.096 313 Q HA -0.065 4.275 4.340 -0.001 0.000 0.204 313 Q C 2.237 178.270 176.000 0.055 0.000 0.982 313 Q CA 0.954 56.782 55.803 0.042 0.000 0.850 313 Q CB -0.173 28.567 28.738 0.002 0.000 0.901 313 Q HN 0.435 nan 8.270 nan 0.000 0.422 314 I N 0.572 121.176 120.570 0.057 0.000 2.202 314 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 314 I C 2.469 178.665 176.117 0.132 0.000 1.091 314 I CA 0.914 62.270 61.300 0.093 0.000 1.368 314 I CB -0.398 37.660 38.000 0.097 0.000 1.058 314 I HN 0.149 nan 8.210 nan 0.000 0.410 315 A N 0.419 123.303 122.820 0.106 0.000 1.883 315 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 315 A C 1.983 179.664 177.584 0.161 0.000 1.186 315 A CA 2.204 54.310 52.037 0.115 0.000 0.624 315 A CB -0.625 18.413 19.000 0.063 0.000 0.822 315 A HN 0.384 nan 8.150 nan 0.000 0.444 316 D N -0.683 119.811 120.400 0.157 0.000 2.224 316 D HA -0.025 4.615 4.640 -0.001 0.000 0.205 316 D C 2.179 178.599 176.300 0.200 0.000 0.965 316 D CA 1.160 55.298 54.000 0.230 0.000 0.852 316 D CB -0.119 40.874 40.800 0.322 0.000 0.947 316 D HN 0.360 nan 8.370 nan 0.000 0.494 317 S N 0.553 116.355 115.700 0.169 0.000 2.356 317 S HA -0.094 4.376 4.470 -0.001 0.000 0.223 317 S C 1.849 176.650 174.600 0.334 0.000 1.032 317 S CA 0.425 58.741 58.200 0.194 0.000 1.005 317 S CB 0.011 63.270 63.200 0.098 0.000 0.867 317 S HN 0.105 nan 8.310 nan 0.000 0.449 318 L N 0.529 121.951 121.223 0.331 0.000 2.056 318 L HA 0.056 4.396 4.340 -0.001 0.000 0.207 318 L C 1.916 178.892 176.870 0.177 0.000 1.078 318 L CA 1.443 56.433 54.840 0.251 0.000 0.749 318 L CB -1.388 40.782 42.059 0.185 0.000 0.901 318 L HN 0.276 nan 8.230 nan 0.000 0.433 319 F N 0.788 120.764 119.950 0.044 0.000 2.063 319 F HA -0.290 4.236 4.527 -0.001 0.000 0.298 319 F C 2.691 178.469 175.800 -0.037 0.000 1.109 319 F CA 1.796 59.800 58.000 0.006 0.000 1.212 319 F CB -0.231 38.795 39.000 0.043 0.000 0.973 319 F HN 0.040 nan 8.300 nan 0.000 0.480 320 R N -0.239 120.287 120.500 0.043 0.000 2.073 320 R HA -0.038 4.302 4.340 -0.001 0.000 0.229 320 R C 2.438 178.749 176.300 0.019 0.000 1.120 320 R CA 1.013 57.069 56.100 -0.072 0.000 0.967 320 R CB -0.895 29.348 30.300 -0.096 0.000 0.862 320 R HN 0.370 nan 8.270 nan 0.000 0.436 321 A N 1.010 123.885 122.820 0.091 0.000 1.917 321 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 321 A C 2.359 179.924 177.584 -0.031 0.000 1.182 321 A CA 1.547 53.628 52.037 0.074 0.000 0.633 321 A CB -0.693 18.271 19.000 -0.060 0.000 0.819 321 A HN 0.119 nan 8.150 nan 0.000 0.448 322 V N -0.311 119.519 119.914 -0.140 0.000 2.380 322 V HA -0.314 3.805 4.120 -0.001 0.000 0.251 322 V C 3.010 179.006 176.094 -0.162 0.000 1.063 322 V CA 2.142 64.320 62.300 -0.204 0.000 1.055 322 V CB -1.176 30.497 31.823 -0.251 0.000 0.657 322 V HN 0.666 nan 8.190 nan 0.000 0.455 323 A N -0.661 122.085 122.820 -0.125 0.000 1.855 323 A HA -0.201 4.119 4.320 -0.001 0.000 0.215 323 A C 2.097 179.742 177.584 0.103 0.000 1.191 323 A CA 1.789 53.811 52.037 -0.026 0.000 0.613 323 A CB -0.780 18.214 19.000 -0.011 0.000 0.829 323 A HN 0.493 nan 8.150 nan 0.000 0.442 324 F N 1.690 121.641 119.950 0.003 0.000 2.087 324 F HA -0.306 4.221 4.527 -0.001 0.000 0.299 324 F C 1.825 177.647 175.800 0.035 0.000 1.100 324 F CA 2.493 60.518 58.000 0.042 0.000 1.226 324 F CB -0.500 38.531 39.000 0.051 0.000 0.983 324 F HN 0.305 nan 8.300 nan 0.000 0.479 325 N N -1.912 116.808 118.700 0.033 0.000 2.300 325 N HA -0.156 4.584 4.740 -0.001 0.000 0.179 325 N C 1.517 176.968 175.510 -0.098 0.000 1.016 325 N CA 1.110 54.119 53.050 -0.068 0.000 0.876 325 N CB -0.446 38.057 38.487 0.027 0.000 0.979 325 N HN 0.389 nan 8.380 nan 0.000 0.432 326 Y N -0.984 119.144 120.300 -0.285 0.000 2.448 326 Y HA 0.047 4.597 4.550 -0.001 0.000 0.289 326 Y C 0.658 176.310 175.900 -0.415 0.000 1.114 326 Y CA 0.957 58.816 58.100 -0.402 0.000 1.235 326 Y CB 0.175 38.262 38.460 -0.622 0.000 1.045 326 Y HN 0.061 nan 8.280 nan 0.000 0.554 327 Y N -0.060 120.192 120.300 -0.079 0.000 2.430 327 Y HA 0.244 4.794 4.550 0.000 0.000 0.248 327 Y C 0.268 176.045 175.900 -0.204 0.000 1.108 327 Y CA -0.680 57.329 58.100 -0.150 0.000 1.264 327 Y CB 0.206 38.625 38.460 -0.069 0.000 1.172 327 Y HN -0.229 nan 8.280 nan 0.000 0.520 328 K N 1.859 122.140 120.400 -0.198 0.000 3.451 328 K HA -0.237 4.083 4.320 -0.001 0.000 0.273 328 K C -0.766 175.677 176.600 -0.262 0.000 0.944 328 K CA 0.729 56.763 56.287 -0.422 0.000 0.734 328 K CB -2.009 30.327 32.500 -0.274 0.000 1.437 328 K HN 0.631 nan 8.250 nan 0.000 0.454 329 R N -1.979 118.436 120.500 -0.143 0.000 2.634 329 R HA 0.358 4.697 4.340 -0.001 0.000 0.263 329 R C -3.094 173.353 176.300 0.245 0.000 1.060 329 R CA -2.134 54.007 56.100 0.067 0.000 0.898 329 R CB 0.609 30.931 30.300 0.036 0.000 1.253 329 R HN -0.225 nan 8.270 nan 0.000 0.461 330 P HA -0.098 nan 4.420 nan 0.000 0.268 330 P C -0.980 176.430 177.300 0.184 0.000 1.171 330 P CA 0.522 63.759 63.100 0.229 0.000 0.761 330 P CB 0.408 32.186 31.700 0.130 0.000 0.786 331 A N 1.890 124.803 122.820 0.155 0.000 2.355 331 A HA 0.668 4.988 4.320 -0.001 0.000 0.317 331 A C 0.003 177.596 177.584 0.015 0.000 1.094 331 A CA -0.228 51.870 52.037 0.102 0.000 0.764 331 A CB 1.136 20.217 19.000 0.135 0.000 1.230 331 A HN 0.517 nan 8.150 nan 0.000 0.448 332 S N 0.720 116.418 115.700 -0.003 0.000 2.806 332 S HA 0.714 5.184 4.470 -0.001 0.000 0.315 332 S C 0.361 174.939 174.600 -0.036 0.000 1.127 332 S CA -0.502 57.691 58.200 -0.011 0.000 0.918 332 S CB 0.377 63.617 63.200 0.066 0.000 1.240 332 S HN 0.432 nan 8.310 nan 0.000 0.552 333 F N 1.853 121.879 119.950 0.127 0.000 2.146 333 F HA -0.071 4.455 4.527 -0.001 0.000 0.298 333 F C 2.926 178.831 175.800 0.175 0.000 1.096 333 F CA 1.558 59.697 58.000 0.231 0.000 1.275 333 F CB -0.227 38.899 39.000 0.209 0.000 1.008 333 F HN 0.566 nan 8.300 nan 0.000 0.480 334 Q N 0.287 120.237 119.800 0.250 0.000 2.226 334 Q HA -0.174 4.166 4.340 -0.001 0.000 0.204 334 Q C 2.188 178.219 176.000 0.052 0.000 0.975 334 Q CA 1.421 57.301 55.803 0.129 0.000 0.866 334 Q CB -0.922 27.860 28.738 0.074 0.000 0.915 334 Q HN 0.468 nan 8.270 nan 0.000 0.440 335 L N 0.527 121.764 121.223 0.023 0.000 2.209 335 L HA 0.030 4.370 4.340 -0.001 0.000 0.207 335 L C 2.418 179.266 176.870 -0.036 0.000 1.094 335 L CA 0.793 55.643 54.840 0.017 0.000 0.790 335 L CB -0.579 41.504 42.059 0.040 0.000 0.932 335 L HN 0.300 nan 8.230 nan 0.000 0.447 336 G N -0.862 107.770 108.800 -0.280 0.000 2.421 336 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.216 336 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.216 336 G C 1.550 175.948 174.900 -0.838 0.000 1.171 336 G CA 1.298 45.843 45.100 -0.925 0.000 0.775 336 G HN 0.227 nan 8.290 nan 0.000 0.543 337 T N 1.076 115.480 114.554 -0.250 0.000 2.699 337 T HA -0.095 4.254 4.350 -0.001 0.000 0.268 337 T C 2.411 177.070 174.700 -0.067 0.000 1.036 337 T CA 1.176 63.315 62.100 0.064 0.000 1.147 337 T CB -0.201 68.759 68.868 0.153 0.000 0.862 337 T HN 0.123 nan 8.240 nan 0.000 0.446 338 L N 0.193 121.405 121.223 -0.019 0.000 2.109 338 L HA 0.060 4.400 4.340 -0.001 0.000 0.207 338 L C 2.792 179.711 176.870 0.082 0.000 1.086 338 L CA 1.031 55.899 54.840 0.047 0.000 0.760 338 L CB -0.419 41.708 42.059 0.113 0.000 0.910 338 L HN 0.215 nan 8.230 nan 0.000 0.437 339 A N -0.890 121.965 122.820 0.057 0.000 1.897 339 A HA -0.108 4.212 4.320 -0.001 0.000 0.215 339 A C 2.284 179.644 177.584 -0.372 0.000 1.181 339 A CA 1.442 53.367 52.037 -0.187 0.000 0.620 339 A CB -0.697 18.096 19.000 -0.345 0.000 0.821 339 A HN 0.163 nan 8.150 nan 0.000 0.443 340 V N 0.058 119.792 119.914 -0.301 0.000 2.358 340 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 340 V C 2.471 178.444 176.094 -0.201 0.000 1.047 340 V CA 2.322 64.491 62.300 -0.218 0.000 1.035 340 V CB -0.612 31.186 31.823 -0.043 0.000 0.658 340 V HN 0.540 nan 8.190 nan 0.000 0.452 341 K N 0.051 120.283 120.400 -0.280 0.000 2.057 341 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 341 K C 2.503 179.070 176.600 -0.054 0.000 1.049 341 K CA 1.759 57.818 56.287 -0.381 0.000 0.931 341 K CB -0.270 31.989 32.500 -0.402 0.000 0.714 341 K HN 0.513 nan 8.250 nan 0.000 0.440 342 S N 0.497 116.161 115.700 -0.060 0.000 2.377 342 S HA -0.053 4.417 4.470 -0.001 0.000 0.223 342 S C 1.946 176.525 174.600 -0.036 0.000 1.030 342 S CA 0.626 58.840 58.200 0.023 0.000 0.970 342 S CB -0.181 63.107 63.200 0.148 0.000 0.830 342 S HN 0.220 nan 8.310 nan 0.000 0.473 343 I N 1.514 121.947 120.570 -0.230 0.000 2.226 343 I HA -0.139 4.030 4.170 -0.001 0.000 0.245 343 I C 2.294 178.350 176.117 -0.101 0.000 1.100 343 I CA 1.181 62.330 61.300 -0.251 0.000 1.374 343 I CB -0.286 37.464 38.000 -0.416 0.000 1.057 343 I HN 0.317 nan 8.210 nan 0.000 0.413 344 L N -0.471 120.733 121.223 -0.031 0.000 2.131 344 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 344 L C 2.584 179.450 176.870 -0.006 0.000 1.087 344 L CA 1.070 55.906 54.840 -0.008 0.000 0.767 344 L CB -0.629 41.529 42.059 0.164 0.000 0.917 344 L HN 0.279 nan 8.230 nan 0.000 0.441 345 Q N 0.694 120.549 119.800 0.090 0.000 2.112 345 Q HA -0.252 4.088 4.340 -0.001 0.000 0.206 345 Q C 1.965 177.979 176.000 0.022 0.000 0.987 345 Q CA 1.798 57.643 55.803 0.069 0.000 0.858 345 Q CB 0.019 28.824 28.738 0.112 0.000 0.905 345 Q HN 0.500 nan 8.270 nan 0.000 0.420 346 K N -0.218 120.194 120.400 0.021 0.000 2.439 346 K HA -0.075 4.245 4.320 -0.001 0.000 0.197 346 K C 1.543 178.151 176.600 0.013 0.000 1.041 346 K CA 0.501 56.805 56.287 0.027 0.000 0.970 346 K CB 0.224 32.750 32.500 0.045 0.000 0.773 346 K HN 0.094 nan 8.250 nan 0.000 0.479 347 Q N -0.386 119.395 119.800 -0.032 0.000 2.392 347 Q HA 0.090 4.430 4.340 -0.001 0.000 0.203 347 Q C 1.148 177.123 176.000 -0.042 0.000 0.917 347 Q CA 0.801 56.574 55.803 -0.050 0.000 0.939 347 Q CB 1.272 29.848 28.738 -0.270 0.000 1.063 347 Q HN 0.559 nan 8.270 nan 0.000 0.516 348 G N 0.169 108.943 108.800 -0.044 0.000 2.192 348 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.193 348 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.193 348 G C 0.103 174.960 174.900 -0.070 0.000 0.999 348 G CA -0.412 44.674 45.100 -0.022 0.000 0.659 348 G HN 0.188 nan 8.290 nan 0.000 0.503 349 I N 1.732 122.214 120.570 -0.146 0.000 2.588 349 I HA 0.413 4.582 4.170 -0.001 0.000 0.283 349 I C 0.510 176.447 176.117 -0.301 0.000 1.119 349 I CA -0.240 60.904 61.300 -0.260 0.000 1.419 349 I CB 0.652 38.428 38.000 -0.373 0.000 1.394 349 I HN 0.049 nan 8.210 nan 0.000 0.562 350 R N 5.607 125.903 120.500 -0.340 0.000 2.437 350 R HA 0.327 4.667 4.340 -0.001 0.000 0.310 350 R C -0.110 175.988 176.300 -0.337 0.000 0.955 350 R CA -0.518 55.451 56.100 -0.219 0.000 0.851 350 R CB 1.232 31.482 30.300 -0.083 0.000 1.161 350 R HN 0.414 nan 8.270 nan 0.000 0.446 351 F N 0.327 120.279 119.950 0.003 0.000 2.622 351 F HA 0.143 4.670 4.527 -0.000 0.000 0.288 351 F C 1.933 177.770 175.800 0.062 0.000 1.120 351 F CA 0.836 58.834 58.000 -0.003 0.000 1.423 351 F CB 0.011 38.972 39.000 -0.064 0.000 1.127 351 F HN 0.885 nan 8.300 nan 0.000 0.588 352 G N 1.376 110.298 108.800 0.203 0.000 2.672 352 G HA2 -0.428 3.532 3.960 -0.001 0.000 0.324 352 G HA3 -0.428 3.532 3.960 -0.001 0.000 0.324 352 G C 0.512 175.530 174.900 0.197 0.000 1.286 352 G CA 0.809 46.021 45.100 0.185 0.000 1.004 352 G HN 0.440 nan 8.290 nan 0.000 0.548 353 N N 1.129 119.984 118.700 0.257 0.000 2.378 353 N HA 0.421 5.161 4.740 -0.001 0.000 0.243 353 N C 0.161 175.605 175.510 -0.110 0.000 1.137 353 N CA 0.227 53.352 53.050 0.125 0.000 0.862 353 N CB 0.547 39.129 38.487 0.158 0.000 1.116 353 N HN 0.416 nan 8.380 nan 0.000 0.499 354 S N 0.786 116.485 115.700 -0.000 0.000 2.566 354 S HA 0.127 4.597 4.470 -0.001 0.000 0.280 354 S C 0.350 174.819 174.600 -0.219 0.000 1.343 354 S CA 0.080 58.175 58.200 -0.175 0.000 1.036 354 S CB 0.771 64.045 63.200 0.124 0.000 0.866 354 S HN 0.212 nan 8.310 nan 0.000 0.526 355 I N 2.753 123.163 120.570 -0.267 0.000 2.390 355 I HA 0.228 4.397 4.170 -0.001 0.000 0.283 355 I C -1.202 174.845 176.117 -0.117 0.000 1.016 355 I CA -0.509 60.689 61.300 -0.171 0.000 1.151 355 I CB 0.975 38.884 38.000 -0.153 0.000 1.293 355 I HN 0.303 nan 8.210 nan 0.000 0.458 356 L N 6.171 127.327 121.223 -0.112 0.000 2.270 356 L HA 0.389 4.729 4.340 -0.001 0.000 0.286 356 L C 1.177 178.042 176.870 -0.010 0.000 1.059 356 L CA 0.363 55.163 54.840 -0.067 0.000 0.839 356 L CB 1.215 43.204 42.059 -0.116 0.000 1.221 356 L HN 0.697 nan 8.230 nan 0.000 0.431 357 A N 2.028 124.823 122.820 -0.041 0.000 2.081 357 A HA 0.156 4.475 4.320 -0.001 0.000 0.214 357 A C 0.365 177.917 177.584 -0.053 0.000 1.158 357 A CA 0.936 52.957 52.037 -0.027 0.000 0.724 357 A CB -0.299 18.674 19.000 -0.045 0.000 0.826 357 A HN 0.675 nan 8.150 nan 0.000 0.463 358 D N -4.779 115.475 120.400 -0.242 0.000 2.643 358 D HA 0.416 5.056 4.640 -0.001 0.000 0.283 358 D C 0.784 176.413 176.300 -1.119 0.000 1.242 358 D CA 0.087 53.765 54.000 -0.537 0.000 0.863 358 D CB 0.535 41.139 40.800 -0.327 0.000 1.382 358 D HN -0.082 nan 8.370 nan 0.000 0.444 359 G N -0.913 107.089 108.800 -1.331 0.000 2.430 359 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.216 359 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.216 359 G C 1.084 175.858 174.900 -0.210 0.000 1.146 359 G CA 0.977 45.646 45.100 -0.718 0.000 0.793 359 G HN 0.569 nan 8.290 nan 0.000 0.537 360 S N -0.916 114.693 115.700 -0.151 0.000 2.503 360 S HA 0.354 4.823 4.470 -0.001 0.000 0.217 360 S C 1.931 176.488 174.600 -0.073 0.000 0.999 360 S CA 1.046 59.209 58.200 -0.062 0.000 0.914 360 S CB 0.099 63.288 63.200 -0.020 0.000 0.782 360 S HN 1.423 nan 8.310 nan 0.000 0.520 361 G N 1.489 110.224 108.800 -0.109 0.000 2.162 361 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.260 361 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.260 361 G C 0.620 175.458 174.900 -0.104 0.000 0.976 361 G CA 0.512 45.557 45.100 -0.092 0.000 0.655 361 G HN 0.502 nan 8.290 nan 0.000 0.533 362 L N 0.600 121.761 121.223 -0.104 0.000 2.079 362 L HA -0.001 4.338 4.340 -0.001 0.000 0.210 362 L C 2.184 178.983 176.870 -0.119 0.000 1.081 362 L CA 1.447 56.224 54.840 -0.105 0.000 0.752 362 L CB -0.451 41.556 42.059 -0.088 0.000 0.896 362 L HN 0.494 nan 8.230 nan 0.000 0.433 363 S N -0.218 115.407 115.700 -0.126 0.000 2.564 363 S HA 0.093 4.562 4.470 -0.001 0.000 0.278 363 S C 1.029 175.561 174.600 -0.113 0.000 1.333 363 S CA -0.434 57.703 58.200 -0.105 0.000 1.048 363 S CB 0.878 64.024 63.200 -0.091 0.000 0.900 363 S HN 0.194 nan 8.310 nan 0.000 0.505 364 R N 1.765 122.178 120.500 -0.145 0.000 2.334 364 R HA 0.131 4.471 4.340 -0.001 0.000 0.220 364 R C 0.730 176.818 176.300 -0.353 0.000 0.917 364 R CA 0.087 56.046 56.100 -0.235 0.000 1.073 364 R CB -0.079 30.069 30.300 -0.253 0.000 1.056 364 R HN 0.712 nan 8.270 nan 0.000 0.506 365 H N -0.452 118.553 119.070 -0.107 0.000 2.563 365 H HA 0.098 4.654 4.556 -0.001 0.000 0.264 365 H C 0.026 175.284 175.328 -0.116 0.000 0.957 365 H CA 0.035 56.021 56.048 -0.103 0.000 1.173 365 H CB 0.225 29.929 29.762 -0.097 0.000 1.420 365 H HN 0.183 nan 8.280 nan 0.000 0.551 366 N N 1.281 119.951 118.700 -0.049 0.000 2.356 366 N HA 0.067 4.806 4.740 -0.001 0.000 0.252 366 N C -0.725 174.721 175.510 -0.106 0.000 1.241 366 N CA 0.419 53.424 53.050 -0.075 0.000 0.861 366 N CB 0.739 39.178 38.487 -0.081 0.000 1.075 366 N HN 0.118 nan 8.380 nan 0.000 0.461 367 L N 2.468 123.612 121.223 -0.132 0.000 2.476 367 L HA 0.613 4.952 4.340 -0.001 0.000 0.269 367 L C -1.246 175.559 176.870 -0.109 0.000 0.965 367 L CA -0.700 54.037 54.840 -0.172 0.000 0.845 367 L CB 1.855 43.663 42.059 -0.419 0.000 1.259 367 L HN 0.262 nan 8.230 nan 0.000 0.403 368 V N 2.263 122.269 119.914 0.154 0.000 3.048 368 V HA 0.791 4.911 4.120 -0.001 0.000 0.303 368 V C -0.936 175.503 176.094 0.574 0.000 1.214 368 V CA -0.332 62.207 62.300 0.399 0.000 0.984 368 V CB 2.386 34.445 31.823 0.393 0.000 1.054 368 V HN 0.774 nan 8.190 nan 0.000 0.430 369 A N 6.200 129.381 122.820 0.602 0.000 2.309 369 A HA 0.760 5.079 4.320 -0.001 0.000 0.298 369 A C -1.868 175.949 177.584 0.388 0.000 1.165 369 A CA -1.403 50.875 52.037 0.401 0.000 0.821 369 A CB 0.914 19.999 19.000 0.142 0.000 1.102 369 A HN 0.718 nan 8.150 nan 0.000 0.500 370 P HA -0.297 nan 4.420 nan 0.000 0.217 370 P C 1.349 178.658 177.300 0.014 0.000 1.158 370 P CA 2.332 65.419 63.100 -0.022 0.000 0.887 370 P CB 0.057 31.691 31.700 -0.111 0.000 0.792 371 K N -1.374 119.053 120.400 0.045 0.000 2.209 371 K HA -0.092 4.228 4.320 -0.001 0.000 0.204 371 K C 1.579 178.213 176.600 0.057 0.000 1.048 371 K CA 1.797 58.100 56.287 0.026 0.000 0.940 371 K CB -1.281 31.227 32.500 0.012 0.000 0.729 371 K HN 0.057 nan 8.250 nan 0.000 0.451 372 T N 1.266 115.895 114.554 0.126 0.000 2.770 372 T HA -0.109 4.241 4.350 -0.001 0.000 0.263 372 T C 1.669 176.514 174.700 0.242 0.000 1.039 372 T CA 1.388 63.577 62.100 0.149 0.000 1.142 372 T CB -0.205 68.788 68.868 0.209 0.000 0.868 372 T HN 0.162 nan 8.240 nan 0.000 0.435 373 M N 1.367 121.149 119.600 0.303 0.000 2.106 373 M HA -0.041 4.439 4.480 -0.001 0.000 0.259 373 M C 1.936 178.250 176.300 0.023 0.000 1.068 373 M CA 1.263 56.657 55.300 0.156 0.000 1.100 373 M CB -0.984 31.656 32.600 0.067 0.000 1.351 373 M HN 0.207 nan 8.290 nan 0.000 0.404 374 L N -0.361 120.859 121.223 -0.005 0.000 2.083 374 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 374 L C 2.459 179.330 176.870 0.002 0.000 1.083 374 L CA 2.264 57.075 54.840 -0.048 0.000 0.752 374 L CB -0.977 41.056 42.059 -0.042 0.000 0.899 374 L HN 0.599 nan 8.230 nan 0.000 0.433 375 S N -2.294 113.431 115.700 0.040 0.000 2.447 375 S HA -0.101 4.368 4.470 -0.001 0.000 0.233 375 S C 1.834 176.503 174.600 0.114 0.000 1.006 375 S CA 1.078 59.314 58.200 0.060 0.000 0.957 375 S CB -0.907 62.307 63.200 0.023 0.000 0.773 375 S HN 0.241 nan 8.310 nan 0.000 0.507 376 V N 1.975 121.968 119.914 0.133 0.000 2.453 376 V HA -0.021 4.099 4.120 -0.001 0.000 0.247 376 V C 2.528 178.755 176.094 0.222 0.000 1.048 376 V CA 1.243 63.660 62.300 0.195 0.000 1.049 376 V CB -0.838 31.131 31.823 0.243 0.000 0.672 376 V HN 0.447 nan 8.190 nan 0.000 0.457 377 L N -0.034 121.250 121.223 0.102 0.000 1.989 377 L HA -0.236 4.103 4.340 -0.001 0.000 0.211 377 L C 2.708 179.719 176.870 0.235 0.000 1.071 377 L CA 2.053 56.931 54.840 0.062 0.000 0.749 377 L CB -0.753 41.118 42.059 -0.314 0.000 0.890 377 L HN 0.421 nan 8.230 nan 0.000 0.431 378 E N -0.673 119.622 120.200 0.158 0.000 2.058 378 E HA -0.306 4.044 4.350 -0.001 0.000 0.194 378 E C 2.052 178.750 176.600 0.163 0.000 0.997 378 E CA 1.848 58.346 56.400 0.164 0.000 0.801 378 E CB -0.386 29.380 29.700 0.110 0.000 0.746 378 E HN 0.498 nan 8.360 nan 0.000 0.450 379 Y N 1.413 121.762 120.300 0.081 0.000 2.224 379 Y HA -0.199 4.351 4.550 -0.000 0.000 0.289 379 Y C 2.007 177.950 175.900 0.071 0.000 1.146 379 Y CA 1.298 59.438 58.100 0.065 0.000 1.182 379 Y CB -0.089 38.411 38.460 0.066 0.000 0.983 379 Y HN -0.054 nan 8.280 nan 0.000 0.524 380 I N 0.037 120.735 120.570 0.214 0.000 2.202 380 I HA -0.310 3.860 4.170 -0.001 0.000 0.242 380 I C 2.691 178.775 176.117 -0.055 0.000 1.091 380 I CA 1.222 62.597 61.300 0.125 0.000 1.368 380 I CB -0.719 37.472 38.000 0.319 0.000 1.058 380 I HN 0.367 nan 8.210 nan 0.000 0.410 381 A N 0.810 123.610 122.820 -0.034 0.000 1.902 381 A HA -0.285 4.035 4.320 -0.001 0.000 0.217 381 A C 2.309 179.798 177.584 -0.157 0.000 1.181 381 A CA 2.148 54.062 52.037 -0.204 0.000 0.623 381 A CB -0.540 18.371 19.000 -0.148 0.000 0.818 381 A HN 0.397 nan 8.150 nan 0.000 0.443 382 K N -0.372 119.949 120.400 -0.130 0.000 2.211 382 K HA -0.084 4.236 4.320 -0.001 0.000 0.203 382 K C 0.266 176.736 176.600 -0.217 0.000 1.050 382 K CA 1.658 57.853 56.287 -0.153 0.000 0.945 382 K CB -0.143 32.286 32.500 -0.118 0.000 0.732 382 K HN 0.506 nan 8.250 nan 0.000 0.451 383 N N 0.483 118.989 118.700 -0.322 0.000 2.338 383 N HA 0.010 4.750 4.740 -0.001 0.000 0.251 383 N C 0.120 175.484 175.510 -0.243 0.000 1.199 383 N CA -0.124 52.736 53.050 -0.317 0.000 0.879 383 N CB 0.898 39.084 38.487 -0.501 0.000 1.159 383 N HN 0.201 nan 8.380 nan 0.000 0.514 384 E N 1.291 121.373 120.200 -0.196 0.000 2.187 384 E HA -0.242 4.108 4.350 -0.001 0.000 0.199 384 E C 0.768 177.272 176.600 -0.158 0.000 1.004 384 E CA 1.638 57.945 56.400 -0.155 0.000 0.813 384 E CB -0.064 29.552 29.700 -0.139 0.000 0.736 384 E HN 0.211 nan 8.360 nan 0.000 0.468 385 D N -0.243 120.078 120.400 -0.132 0.000 2.149 385 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 385 D C 1.539 177.708 176.300 -0.218 0.000 0.990 385 D CA 1.224 55.168 54.000 -0.094 0.000 0.839 385 D CB -0.024 40.743 40.800 -0.054 0.000 0.948 385 D HN 0.248 nan 8.370 nan 0.000 0.460 386 K N -0.782 119.463 120.400 -0.257 0.000 2.323 386 K HA 0.210 4.529 4.320 -0.001 0.000 0.197 386 K C 1.780 178.118 176.600 -0.437 0.000 1.043 386 K CA 0.110 56.224 56.287 -0.288 0.000 0.997 386 K CB 0.570 32.987 32.500 -0.140 0.000 0.807 386 K HN 0.093 nan 8.250 nan 0.000 0.497 387 L N -0.537 120.439 121.223 -0.412 0.000 2.425 387 L HA 0.104 4.444 4.340 -0.001 0.000 0.215 387 L C -0.202 176.531 176.870 -0.229 0.000 1.065 387 L CA -0.067 54.622 54.840 -0.251 0.000 0.842 387 L CB -0.115 41.901 42.059 -0.071 0.000 1.033 387 L HN 0.273 nan 8.230 nan 0.000 0.474 388 H N 0.188 119.268 119.070 0.017 0.000 2.692 388 H HA -0.153 4.403 4.556 -0.001 0.000 0.316 388 H C 0.950 176.316 175.328 0.064 0.000 1.176 388 H CA 0.557 56.620 56.048 0.025 0.000 1.142 388 H CB -1.905 27.872 29.762 0.025 0.000 1.475 388 H HN 0.360 nan 8.280 nan 0.000 0.423 389 L N -0.587 120.728 121.223 0.153 0.000 2.529 389 L HA 0.022 4.362 4.340 -0.001 0.000 0.223 389 L C 2.447 179.524 176.870 0.345 0.000 1.113 389 L CA 0.073 55.055 54.840 0.236 0.000 0.861 389 L CB -0.127 42.096 42.059 0.274 0.000 1.012 389 L HN 0.178 nan 8.230 nan 0.000 0.461 390 M N 0.304 120.011 119.600 0.179 0.000 2.159 390 M HA -0.194 4.286 4.480 -0.001 0.000 0.263 390 M C 2.098 178.518 176.300 0.201 0.000 1.063 390 M CA 1.582 56.930 55.300 0.080 0.000 1.110 390 M CB -0.839 31.651 32.600 -0.183 0.000 1.374 390 M HN 0.393 nan 8.290 nan 0.000 0.411 391 E N 0.482 120.775 120.200 0.155 0.000 2.478 391 E HA -0.102 4.248 4.350 -0.001 0.000 0.198 391 E C 1.296 177.987 176.600 0.153 0.000 1.046 391 E CA 1.510 57.984 56.400 0.123 0.000 0.870 391 E CB -0.408 29.335 29.700 0.071 0.000 0.818 391 E HN 0.572 nan 8.360 nan 0.000 0.527 392 T N -1.929 112.745 114.554 0.200 0.000 3.081 392 T HA 0.113 4.463 4.350 -0.001 0.000 0.255 392 T C 0.499 175.234 174.700 0.057 0.000 1.113 392 T CA -0.445 61.706 62.100 0.085 0.000 1.082 392 T CB -0.523 68.347 68.868 0.004 0.000 0.939 392 T HN 0.036 nan 8.240 nan 0.000 0.506 393 F N 2.785 122.767 119.950 0.053 0.000 2.484 393 F HA 0.374 4.900 4.527 -0.001 0.000 0.360 393 F C -1.976 173.852 175.800 0.046 0.000 1.101 393 F CA -2.532 55.504 58.000 0.061 0.000 1.251 393 F CB 0.331 39.391 39.000 0.100 0.000 1.132 393 F HN -0.057 nan 8.300 nan 0.000 0.570 394 P HA 0.098 nan 4.420 nan 0.000 0.269 394 P C -0.625 176.746 177.300 0.119 0.000 1.217 394 P CA 0.268 63.432 63.100 0.107 0.000 0.783 394 P CB 0.557 32.301 31.700 0.074 0.000 0.898 395 I N 0.827 121.444 120.570 0.078 0.000 2.418 395 I HA 0.365 4.535 4.170 -0.001 0.000 0.287 395 I C 0.218 176.357 176.117 0.037 0.000 1.008 395 I CA -1.112 60.226 61.300 0.064 0.000 1.104 395 I CB 1.667 39.698 38.000 0.052 0.000 1.264 395 I HN 0.285 nan 8.210 nan 0.000 0.438 396 A N 4.502 127.337 122.820 0.026 0.000 2.566 396 A HA 0.373 4.692 4.320 -0.001 0.000 0.245 396 A C 1.422 179.005 177.584 -0.002 0.000 1.056 396 A CA 0.872 52.910 52.037 0.002 0.000 0.757 396 A CB -0.467 18.518 19.000 -0.024 0.000 0.979 396 A HN 1.331 nan 8.150 nan 0.000 0.508 397 G N 1.059 109.858 108.800 -0.001 0.000 2.186 397 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.266 397 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.266 397 G C 0.702 175.604 174.900 0.003 0.000 0.982 397 G CA 0.869 45.968 45.100 -0.002 0.000 0.670 397 G HN 1.324 nan 8.290 nan 0.000 0.533 398 V N -0.078 119.842 119.914 0.009 0.000 3.090 398 V HA 0.362 4.482 4.120 -0.001 0.000 0.237 398 V C 0.777 176.881 176.094 0.017 0.000 1.209 398 V CA 1.711 64.018 62.300 0.012 0.000 1.209 398 V CB 0.577 32.409 31.823 0.015 0.000 0.971 398 V HN 0.778 nan 8.190 nan 0.000 0.477 399 D N -2.291 118.123 120.400 0.023 0.000 2.779 399 D HA 0.483 5.123 4.640 -0.001 0.000 0.331 399 D C 0.363 176.681 176.300 0.031 0.000 1.331 399 D CA 0.267 54.282 54.000 0.025 0.000 0.866 399 D CB 0.889 41.705 40.800 0.027 0.000 1.409 399 D HN 0.553 nan 8.370 nan 0.000 0.486 400 G N -0.577 108.241 108.800 0.030 0.000 2.601 400 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.261 400 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.261 400 G C 0.857 175.776 174.900 0.031 0.000 1.289 400 G CA 1.470 46.589 45.100 0.031 0.000 0.920 400 G HN 1.540 nan 8.290 nan 0.000 0.571 401 T N -1.035 113.539 114.554 0.034 0.000 3.129 401 T HA 0.346 4.696 4.350 -0.001 0.000 0.251 401 T C 1.865 176.585 174.700 0.033 0.000 1.117 401 T CA 1.482 63.603 62.100 0.035 0.000 1.034 401 T CB -0.272 68.618 68.868 0.037 0.000 0.968 401 T HN 1.450 nan 8.240 nan 0.000 0.526 402 I N -1.030 119.560 120.570 0.033 0.000 3.936 402 I HA 0.382 4.551 4.170 -0.001 0.000 0.330 402 I C 1.705 177.832 176.117 0.018 0.000 1.509 402 I CA -0.495 60.821 61.300 0.026 0.000 1.126 402 I CB 0.009 38.026 38.000 0.029 0.000 1.115 402 I HN 0.101 nan 8.210 nan 0.000 0.424 403 S N 0.892 116.603 115.700 0.019 0.000 2.423 403 S HA 0.025 4.495 4.470 -0.001 0.000 0.231 403 S C 1.606 176.211 174.600 0.008 0.000 1.014 403 S CA 0.906 59.114 58.200 0.014 0.000 0.965 403 S CB -0.478 62.731 63.200 0.015 0.000 0.785 403 S HN 0.601 nan 8.310 nan 0.000 0.495 404 G N 0.523 109.328 108.800 0.008 0.000 3.899 404 G HA2 0.274 4.234 3.960 -0.001 0.000 0.293 404 G HA3 0.274 4.234 3.960 -0.001 0.000 0.293 404 G C 0.032 174.932 174.900 0.001 0.000 1.054 404 G CA -0.765 44.337 45.100 0.004 0.000 0.846 404 G HN 0.309 nan 8.290 nan 0.000 0.525 405 R N 1.069 121.570 120.500 0.002 0.000 2.345 405 R HA 0.187 4.526 4.340 -0.001 0.000 0.331 405 R C 1.801 178.099 176.300 -0.004 0.000 1.067 405 R CA 0.390 56.489 56.100 -0.000 0.000 0.962 405 R CB 0.543 30.845 30.300 0.003 0.000 0.987 405 R HN 0.202 nan 8.270 nan 0.000 0.451 406 G N 3.041 111.839 108.800 -0.004 0.000 2.505 406 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.220 406 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.220 406 G C 1.162 176.063 174.900 0.003 0.000 1.145 406 G CA 0.891 45.990 45.100 -0.003 0.000 0.761 406 G HN 0.728 nan 8.290 nan 0.000 0.571 407 G N -0.334 108.474 108.800 0.013 0.000 2.776 407 G HA2 0.228 4.188 3.960 -0.001 0.000 0.209 407 G HA3 0.228 4.188 3.960 -0.001 0.000 0.209 407 G C 1.192 176.098 174.900 0.010 0.000 1.145 407 G CA 0.203 45.319 45.100 0.027 0.000 0.791 407 G HN 0.458 nan 8.290 nan 0.000 0.530 408 L N -0.045 121.169 121.223 -0.015 0.000 3.086 408 L HA 0.223 4.562 4.340 -0.001 0.000 0.274 408 L C 1.759 178.608 176.870 -0.036 0.000 1.184 408 L CA -0.082 54.732 54.840 -0.043 0.000 1.002 408 L CB 0.307 42.323 42.059 -0.073 0.000 1.383 408 L HN 0.213 nan 8.230 nan 0.000 0.582 409 I N -2.834 117.722 120.570 -0.022 0.000 3.001 409 I HA 0.073 4.243 4.170 -0.001 0.000 0.268 409 I C 0.973 177.075 176.117 -0.025 0.000 1.267 409 I CA 0.646 61.934 61.300 -0.020 0.000 1.472 409 I CB -0.483 37.509 38.000 -0.012 0.000 1.089 409 I HN -0.047 nan 8.210 nan 0.000 0.468 410 S N 0.991 116.673 115.700 -0.029 0.000 2.704 410 S HA 0.637 5.107 4.470 -0.001 0.000 0.305 410 S C -2.491 172.076 174.600 -0.054 0.000 1.107 410 S CA -1.076 57.105 58.200 -0.032 0.000 0.993 410 S CB 1.393 64.580 63.200 -0.022 0.000 1.110 410 S HN 0.025 nan 8.310 nan 0.000 0.534 411 P HA 0.329 nan 4.420 nan 0.000 0.279 411 P C -2.259 174.980 177.300 -0.102 0.000 1.252 411 P CA -1.592 61.454 63.100 -0.090 0.000 0.811 411 P CB -0.125 31.538 31.700 -0.062 0.000 1.035 412 P HA 0.179 nan 4.420 nan 0.000 0.253 412 P C 0.497 177.561 177.300 -0.394 0.000 1.508 412 P CA 0.288 63.152 63.100 -0.394 0.000 0.883 412 P CB 0.030 31.184 31.700 -0.910 0.000 1.519 413 L N -1.231 119.861 121.223 -0.218 0.000 2.269 413 L HA 0.122 4.461 4.340 -0.001 0.000 0.200 413 L C 1.270 178.077 176.870 -0.105 0.000 1.069 413 L CA 0.046 54.792 54.840 -0.157 0.000 0.804 413 L CB -0.602 41.396 42.059 -0.101 0.000 0.987 413 L HN -0.221 nan 8.230 nan 0.000 0.468 414 V N 1.971 121.835 119.914 -0.083 0.000 2.790 414 V HA -0.213 3.907 4.120 -0.001 0.000 0.304 414 V C 0.949 177.013 176.094 -0.051 0.000 1.142 414 V CA 0.880 63.148 62.300 -0.054 0.000 1.282 414 V CB 0.302 32.098 31.823 -0.045 0.000 0.877 414 V HN 0.565 nan 8.190 nan 0.000 0.504 415 K N 2.690 123.073 120.400 -0.028 0.000 3.193 415 K HA -0.239 4.081 4.320 -0.001 0.000 0.294 415 K C 0.746 177.335 176.600 -0.018 0.000 1.185 415 K CA 1.478 57.755 56.287 -0.017 0.000 0.866 415 K CB -1.229 31.260 32.500 -0.019 0.000 1.227 415 K HN 0.829 nan 8.250 nan 0.000 0.467 416 N N -0.848 117.836 118.700 -0.026 0.000 2.782 416 N HA 0.055 4.795 4.740 -0.001 0.000 0.244 416 N C -0.582 174.946 175.510 0.030 0.000 1.029 416 N CA 0.591 53.632 53.050 -0.016 0.000 0.999 416 N CB 0.844 39.285 38.487 -0.077 0.000 1.634 416 N HN -0.080 nan 8.380 nan 0.000 0.478 417 V N 4.282 124.211 119.914 0.024 0.000 2.479 417 V HA 0.209 4.328 4.120 -0.001 0.000 0.281 417 V C 0.660 176.808 176.094 0.091 0.000 1.031 417 V CA -0.229 62.119 62.300 0.080 0.000 1.038 417 V CB -0.103 31.716 31.823 -0.007 0.000 0.981 417 V HN 0.268 nan 8.190 nan 0.000 0.478 418 I N 2.503 123.152 120.570 0.132 0.000 2.648 418 I HA 1.024 5.193 4.170 -0.001 0.000 0.304 418 I C -0.209 176.009 176.117 0.167 0.000 1.009 418 I CA -0.786 60.604 61.300 0.151 0.000 1.114 418 I CB 2.126 40.222 38.000 0.161 0.000 1.293 418 I HN 0.645 nan 8.210 nan 0.000 0.449 419 A N 3.429 126.388 122.820 0.232 0.000 2.583 419 A HA 0.547 4.867 4.320 -0.001 0.000 0.298 419 A C -1.468 176.236 177.584 0.200 0.000 1.055 419 A CA -0.781 51.375 52.037 0.198 0.000 0.714 419 A CB 1.467 20.565 19.000 0.163 0.000 1.277 419 A HN 0.718 nan 8.150 nan 0.000 0.406 420 K N 1.427 121.929 120.400 0.171 0.000 2.234 420 K HA 0.629 4.948 4.320 -0.001 0.000 0.282 420 K C 0.430 177.072 176.600 0.070 0.000 1.039 420 K CA 0.506 56.824 56.287 0.050 0.000 0.928 420 K CB 0.649 33.128 32.500 -0.035 0.000 1.039 420 K HN 0.889 nan 8.250 nan 0.000 0.470 421 T N 0.259 114.846 114.554 0.056 0.000 2.902 421 T HA 0.735 5.085 4.350 -0.001 0.000 0.280 421 T C 0.359 175.089 174.700 0.050 0.000 0.992 421 T CA -0.879 61.264 62.100 0.073 0.000 1.015 421 T CB 1.620 70.526 68.868 0.064 0.000 1.044 421 T HN 0.513 nan 8.240 nan 0.000 0.520 422 G N -0.029 108.806 108.800 0.057 0.000 2.617 422 G HA2 0.581 4.540 3.960 -0.001 0.000 0.306 422 G HA3 0.581 4.540 3.960 -0.001 0.000 0.306 422 G C -1.236 173.634 174.900 -0.051 0.000 1.360 422 G CA -0.790 44.311 45.100 0.001 0.000 0.983 422 G HN 0.785 nan 8.290 nan 0.000 0.496 423 S N 0.316 115.943 115.700 -0.122 0.000 2.546 423 S HA 0.755 5.225 4.470 -0.001 0.000 0.272 423 S C -0.686 173.748 174.600 -0.277 0.000 1.140 423 S CA -0.501 57.557 58.200 -0.237 0.000 0.920 423 S CB 1.440 64.550 63.200 -0.150 0.000 1.083 423 S HN 0.596 nan 8.310 nan 0.000 0.476 424 L N 1.173 122.167 121.223 -0.382 0.000 2.491 424 L HA 0.560 4.899 4.340 -0.001 0.000 0.254 424 L C -0.436 176.227 176.870 -0.345 0.000 1.048 424 L CA -1.168 53.493 54.840 -0.299 0.000 0.855 424 L CB 1.647 43.562 42.059 -0.240 0.000 1.466 424 L HN 0.523 nan 8.230 nan 0.000 0.409 425 K N 0.654 120.924 120.400 -0.218 0.000 2.430 425 K HA 0.224 4.544 4.320 -0.001 0.000 0.280 425 K C 0.836 177.343 176.600 -0.156 0.000 1.063 425 K CA 1.274 57.473 56.287 -0.147 0.000 1.071 425 K CB 0.002 32.453 32.500 -0.083 0.000 0.899 425 K HN 0.803 nan 8.250 nan 0.000 0.473 426 G N 2.112 110.833 108.800 -0.131 0.000 2.175 426 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.244 426 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.244 426 G C -0.367 174.432 174.900 -0.168 0.000 0.982 426 G CA 0.049 45.137 45.100 -0.021 0.000 0.641 426 G HN 0.544 nan 8.290 nan 0.000 0.527 427 V N 0.268 119.844 119.914 -0.563 0.000 2.588 427 V HA 0.753 4.873 4.120 -0.001 0.000 0.304 427 V C -0.976 174.548 176.094 -0.950 0.000 1.042 427 V CA -0.924 61.067 62.300 -0.514 0.000 0.877 427 V CB 1.705 33.336 31.823 -0.319 0.000 0.996 427 V HN 0.291 nan 8.190 nan 0.000 0.425 428 Y N 3.388 123.654 120.300 -0.056 0.000 2.317 428 Y HA 0.549 5.099 4.550 -0.000 0.000 0.329 428 Y C -0.069 175.871 175.900 0.067 0.000 1.101 428 Y CA -0.871 57.197 58.100 -0.055 0.000 1.228 428 Y CB 1.561 39.913 38.460 -0.180 0.000 1.123 428 Y HN 0.624 nan 8.280 nan 0.000 0.457 429 N N 3.126 121.955 118.700 0.215 0.000 2.312 429 N HA 0.781 5.520 4.740 -0.001 0.000 0.296 429 N C -1.454 174.210 175.510 0.257 0.000 1.193 429 N CA -0.768 52.460 53.050 0.297 0.000 0.773 429 N CB 2.557 41.270 38.487 0.376 0.000 1.435 429 N HN 0.478 nan 8.380 nan 0.000 0.484 430 L N 0.168 121.565 121.223 0.289 0.000 2.472 430 L HA 0.825 5.165 4.340 -0.001 0.000 0.260 430 L C -1.000 176.010 176.870 0.233 0.000 0.963 430 L CA -0.978 54.025 54.840 0.271 0.000 0.829 430 L CB 2.232 44.499 42.059 0.348 0.000 1.348 430 L HN 0.635 nan 8.230 nan 0.000 0.408 431 A N 1.701 124.570 122.820 0.081 0.000 2.446 431 A HA 0.934 5.254 4.320 -0.001 0.000 0.282 431 A C -0.296 177.057 177.584 -0.386 0.000 1.102 431 A CA 0.205 52.145 52.037 -0.161 0.000 0.737 431 A CB 1.495 20.452 19.000 -0.072 0.000 1.212 431 A HN 0.898 nan 8.150 nan 0.000 0.434 432 G N 0.574 108.689 108.800 -1.141 0.000 2.450 432 G HA2 0.654 4.613 3.960 -0.001 0.000 0.273 432 G HA3 0.654 4.613 3.960 -0.001 0.000 0.273 432 G C -1.405 172.430 174.900 -1.775 0.000 1.221 432 G CA -0.437 43.921 45.100 -1.237 0.000 0.900 432 G HN 0.723 nan 8.290 nan 0.000 0.483 433 F N 0.057 119.636 119.950 -0.618 0.000 2.629 433 F HA 0.856 5.383 4.527 -0.000 0.000 0.316 433 F C 0.356 176.196 175.800 0.067 0.000 1.081 433 F CA -0.956 56.888 58.000 -0.260 0.000 0.954 433 F CB 2.555 41.400 39.000 -0.258 0.000 1.337 433 F HN 0.740 nan 8.300 nan 0.000 0.474 434 M N -0.788 119.031 119.600 0.365 0.000 2.773 434 M HA 0.680 5.160 4.480 -0.001 0.000 0.270 434 M C -1.849 174.585 176.300 0.222 0.000 1.238 434 M CA -0.693 54.770 55.300 0.272 0.000 0.832 434 M CB 2.345 35.127 32.600 0.304 0.000 1.672 434 M HN 0.401 nan 8.290 nan 0.000 0.480 435 T N 2.285 116.949 114.554 0.183 0.000 2.794 435 T HA 0.438 4.788 4.350 -0.001 0.000 0.280 435 T C -0.155 174.742 174.700 0.327 0.000 0.987 435 T CA -0.695 61.521 62.100 0.193 0.000 0.993 435 T CB 0.812 69.766 68.868 0.144 0.000 0.939 435 T HN 0.776 nan 8.240 nan 0.000 0.449 436 N N 2.006 120.881 118.700 0.292 0.000 2.374 436 N HA 0.387 5.127 4.740 -0.001 0.000 0.284 436 N C 1.446 177.006 175.510 0.083 0.000 1.280 436 N CA -0.325 52.893 53.050 0.280 0.000 0.963 436 N CB -0.092 38.444 38.487 0.082 0.000 1.141 436 N HN 0.470 nan 8.380 nan 0.000 0.565 437 A N -0.359 122.073 122.820 -0.646 0.000 1.930 437 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 437 A C 1.829 179.309 177.584 -0.173 0.000 1.175 437 A CA 0.856 52.476 52.037 -0.696 0.000 0.627 437 A CB -0.535 17.969 19.000 -0.826 0.000 0.815 437 A HN 0.677 nan 8.150 nan 0.000 0.443 438 R N -0.698 119.730 120.500 -0.120 0.000 2.325 438 R HA 0.191 4.531 4.340 -0.001 0.000 0.214 438 R C 1.159 177.464 176.300 0.008 0.000 0.961 438 R CA 0.416 56.491 56.100 -0.043 0.000 1.086 438 R CB -0.382 29.893 30.300 -0.042 0.000 1.037 438 R HN 0.618 nan 8.270 nan 0.000 0.493 439 G N 1.844 110.672 108.800 0.047 0.000 2.187 439 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.261 439 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.261 439 G C -0.239 174.696 174.900 0.057 0.000 1.000 439 G CA 0.538 45.678 45.100 0.068 0.000 0.718 439 G HN 0.499 nan 8.290 nan 0.000 0.519 440 E N -0.068 120.166 120.200 0.057 0.000 2.283 440 E HA 0.558 4.908 4.350 -0.001 0.000 0.267 440 E C -0.022 176.629 176.600 0.085 0.000 1.045 440 E CA -1.028 55.407 56.400 0.058 0.000 0.884 440 E CB 0.830 30.560 29.700 0.050 0.000 1.106 440 E HN -0.087 nan 8.360 nan 0.000 0.408 441 K N 1.319 121.764 120.400 0.075 0.000 2.379 441 K HA 0.230 4.550 4.320 -0.001 0.000 0.284 441 K C -0.751 175.932 176.600 0.139 0.000 1.044 441 K CA -0.285 56.062 56.287 0.100 0.000 0.974 441 K CB 0.866 33.402 32.500 0.060 0.000 0.962 441 K HN 0.260 nan 8.250 nan 0.000 0.474 442 V N 2.237 122.266 119.914 0.192 0.000 2.495 442 V HA 0.546 4.666 4.120 -0.001 0.000 0.298 442 V C -0.109 176.127 176.094 0.237 0.000 1.031 442 V CA -1.197 61.227 62.300 0.206 0.000 0.871 442 V CB 1.673 33.627 31.823 0.217 0.000 0.988 442 V HN 0.777 nan 8.190 nan 0.000 0.432 443 A N 5.569 128.465 122.820 0.127 0.000 2.304 443 A HA 0.965 5.285 4.320 -0.001 0.000 0.323 443 A C -0.811 176.726 177.584 -0.078 0.000 1.195 443 A CA -0.371 51.576 52.037 -0.149 0.000 0.826 443 A CB 0.622 19.533 19.000 -0.148 0.000 1.184 443 A HN 0.966 nan 8.150 nan 0.000 0.496 444 F N 0.548 120.364 119.950 -0.223 0.000 2.650 444 F HA 0.863 5.390 4.527 -0.001 0.000 0.320 444 F C -1.037 174.661 175.800 -0.169 0.000 1.091 444 F CA -1.510 56.412 58.000 -0.130 0.000 0.962 444 F CB 1.397 40.394 39.000 -0.004 0.000 1.363 444 F HN 0.304 nan 8.300 nan 0.000 0.482 445 V N 1.500 121.502 119.914 0.145 0.000 2.733 445 V HA 0.449 4.568 4.120 -0.001 0.000 0.306 445 V C -1.316 174.767 176.094 -0.018 0.000 1.084 445 V CA -0.574 61.707 62.300 -0.031 0.000 0.905 445 V CB 1.725 33.358 31.823 -0.316 0.000 1.010 445 V HN 0.933 nan 8.190 nan 0.000 0.424 446 Q N 4.239 124.057 119.800 0.032 0.000 2.320 446 Q HA 0.559 4.899 4.340 -0.001 0.000 0.268 446 Q C -2.251 173.850 176.000 0.168 0.000 1.023 446 Q CA -0.518 55.360 55.803 0.125 0.000 0.744 446 Q CB 1.465 30.402 28.738 0.333 0.000 1.246 446 Q HN 0.540 nan 8.270 nan 0.000 0.462 447 F N 4.408 124.465 119.950 0.178 0.000 2.426 447 F HA 0.558 5.085 4.527 0.000 0.000 0.348 447 F C -0.097 175.770 175.800 0.112 0.000 1.124 447 F CA -1.226 56.851 58.000 0.128 0.000 1.008 447 F CB 1.262 40.328 39.000 0.110 0.000 1.139 447 F HN 0.438 nan 8.300 nan 0.000 0.452 448 I N 3.947 124.692 120.570 0.292 0.000 2.436 448 I HA 0.383 4.552 4.170 -0.001 0.000 0.289 448 I C -0.621 175.575 176.117 0.131 0.000 1.010 448 I CA -0.408 61.002 61.300 0.183 0.000 1.098 448 I CB 1.906 40.000 38.000 0.157 0.000 1.266 448 I HN 0.562 nan 8.210 nan 0.000 0.434 449 N N 2.936 121.702 118.700 0.111 0.000 2.357 449 N HA 0.535 5.275 4.740 -0.001 0.000 0.284 449 N C 0.156 175.718 175.510 0.086 0.000 1.236 449 N CA -0.403 52.680 53.050 0.055 0.000 0.774 449 N CB 2.310 40.808 38.487 0.018 0.000 1.534 449 N HN 0.879 nan 8.380 nan 0.000 0.478 450 G N 0.606 109.448 108.800 0.070 0.000 2.137 450 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.237 450 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.237 450 G C -0.669 174.300 174.900 0.114 0.000 1.002 450 G CA 0.016 45.156 45.100 0.067 0.000 0.702 450 G HN 0.624 nan 8.290 nan 0.000 0.515 451 Y N 1.221 121.546 120.300 0.043 0.000 2.425 451 Y HA 0.578 5.128 4.550 -0.001 0.000 0.347 451 Y C 0.217 176.164 175.900 0.078 0.000 0.976 451 Y CA -0.020 58.130 58.100 0.083 0.000 1.190 451 Y CB 1.233 39.823 38.460 0.217 0.000 1.136 451 Y HN 0.272 nan 8.280 nan 0.000 0.517 452 S N 3.725 119.421 115.700 -0.007 0.000 2.677 452 S HA 0.304 4.774 4.470 -0.001 0.000 0.283 452 S C 0.010 174.565 174.600 -0.075 0.000 1.159 452 S CA -0.111 58.108 58.200 0.032 0.000 1.001 452 S CB 0.827 64.040 63.200 0.022 0.000 1.032 452 S HN 0.821 nan 8.310 nan 0.000 0.487 453 T N 0.787 115.335 114.554 -0.009 0.000 3.170 453 T HA 0.606 4.956 4.350 -0.001 0.000 0.288 453 T C 0.633 175.332 174.700 -0.002 0.000 0.992 453 T CA 0.195 62.271 62.100 -0.040 0.000 0.909 453 T CB 0.323 69.177 68.868 -0.024 0.000 1.133 453 T HN 0.972 nan 8.240 nan 0.000 0.530 454 G N 0.721 109.530 108.800 0.015 0.000 2.550 454 G HA2 0.455 4.415 3.960 -0.001 0.000 0.293 454 G HA3 0.455 4.415 3.960 -0.001 0.000 0.293 454 G C -1.887 173.019 174.900 0.011 0.000 1.402 454 G CA -0.585 44.523 45.100 0.012 0.000 0.784 454 G HN 0.220 nan 8.290 nan 0.000 0.482 455 D N 0.293 120.696 120.400 0.006 0.000 2.571 455 D HA -0.040 4.600 4.640 -0.001 0.000 0.231 455 D C 2.019 178.324 176.300 0.008 0.000 1.133 455 D CA 0.035 54.037 54.000 0.004 0.000 0.862 455 D CB 0.866 41.664 40.800 -0.002 0.000 1.179 455 D HN 0.533 nan 8.370 nan 0.000 0.474 456 L N 1.367 122.594 121.223 0.006 0.000 2.270 456 L HA -0.170 4.170 4.340 -0.001 0.000 0.217 456 L C 1.510 178.383 176.870 0.004 0.000 1.107 456 L CA 1.310 56.153 54.840 0.006 0.000 0.772 456 L CB -0.832 41.227 42.059 0.000 0.000 0.902 456 L HN 0.447 nan 8.230 nan 0.000 0.439 457 E N -0.249 119.952 120.200 0.002 0.000 2.651 457 E HA 0.265 4.614 4.350 -0.001 0.000 0.208 457 E C 0.001 176.603 176.600 0.003 0.000 0.997 457 E CA -0.183 56.217 56.400 -0.000 0.000 1.020 457 E CB 0.404 30.101 29.700 -0.004 0.000 1.052 457 E HN 0.260 nan 8.360 nan 0.000 0.465 458 S N 1.520 117.225 115.700 0.009 0.000 2.646 458 S HA 0.285 4.755 4.470 -0.001 0.000 0.276 458 S C -0.265 174.347 174.600 0.021 0.000 1.222 458 S CA -0.771 57.436 58.200 0.012 0.000 1.014 458 S CB 0.719 63.926 63.200 0.012 0.000 0.991 458 S HN 0.204 nan 8.310 nan 0.000 0.533 459 K N 1.707 122.118 120.400 0.019 0.000 2.395 459 K HA 0.156 4.476 4.320 -0.001 0.000 0.283 459 K C 0.108 176.731 176.600 0.039 0.000 1.068 459 K CA 0.083 56.384 56.287 0.023 0.000 1.039 459 K CB -0.779 31.730 32.500 0.015 0.000 0.924 459 K HN 0.206 nan 8.250 nan 0.000 0.468 460 T N 4.236 118.826 114.554 0.061 0.000 2.946 460 T HA -0.010 4.340 4.350 -0.001 0.000 0.311 460 T C 0.078 174.820 174.700 0.071 0.000 1.063 460 T CA -0.253 61.909 62.100 0.103 0.000 1.139 460 T CB 0.187 69.151 68.868 0.160 0.000 0.994 460 T HN 0.422 nan 8.240 nan 0.000 0.547 461 K N 4.586 125.044 120.400 0.096 0.000 2.276 461 K HA 0.248 4.568 4.320 -0.001 0.000 0.285 461 K C 0.677 177.331 176.600 0.089 0.000 1.062 461 K CA -0.265 56.061 56.287 0.065 0.000 0.918 461 K CB 0.885 33.412 32.500 0.046 0.000 1.055 461 K HN 0.538 nan 8.250 nan 0.000 0.477 462 R N 1.238 121.738 120.500 -0.001 0.000 2.310 462 R HA 0.052 4.392 4.340 -0.001 0.000 0.202 462 R C 1.687 177.992 176.300 0.010 0.000 0.933 462 R CA 0.490 56.551 56.100 -0.065 0.000 1.054 462 R CB 0.070 30.279 30.300 -0.152 0.000 0.985 462 R HN 0.740 nan 8.270 nan 0.000 0.489 463 A N 2.141 124.982 122.820 0.036 0.000 1.902 463 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 463 A C -0.503 177.117 177.584 0.060 0.000 1.181 463 A CA 0.999 53.056 52.037 0.034 0.000 0.623 463 A CB -1.057 17.956 19.000 0.022 0.000 0.818 463 A HN 0.118 nan 8.150 nan 0.000 0.443 464 P HA -0.139 nan 4.420 nan 0.000 0.216 464 P C 1.627 179.030 177.300 0.171 0.000 1.150 464 P CA 0.847 64.006 63.100 0.099 0.000 0.837 464 P CB -0.035 31.689 31.700 0.040 0.000 0.786 465 L N -0.623 120.714 121.223 0.189 0.000 2.005 465 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 465 L C 2.185 179.141 176.870 0.144 0.000 1.072 465 L CA 1.765 56.691 54.840 0.144 0.000 0.744 465 L CB -1.214 40.759 42.059 -0.144 0.000 0.895 465 L HN -0.209 nan 8.230 nan 0.000 0.433 466 V N -0.085 119.869 119.914 0.067 0.000 2.282 466 V HA -0.399 3.720 4.120 -0.001 0.000 0.249 466 V C 2.644 178.785 176.094 0.077 0.000 1.057 466 V CA 2.273 64.608 62.300 0.058 0.000 1.032 466 V CB -0.773 31.066 31.823 0.025 0.000 0.645 466 V HN 0.584 nan 8.190 nan 0.000 0.447 467 Q N -1.174 118.676 119.800 0.084 0.000 2.030 467 Q HA -0.263 4.076 4.340 -0.001 0.000 0.204 467 Q C 2.204 178.258 176.000 0.089 0.000 0.986 467 Q CA 2.456 58.303 55.803 0.072 0.000 0.843 467 Q CB -0.348 28.436 28.738 0.075 0.000 0.904 467 Q HN 0.738 nan 8.270 nan 0.000 0.420 468 F N 1.570 121.526 119.950 0.010 0.000 2.186 468 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 468 F C 1.892 177.677 175.800 -0.025 0.000 1.090 468 F CA 1.340 59.333 58.000 -0.011 0.000 1.307 468 F CB 0.020 39.027 39.000 0.011 0.000 1.019 468 F HN 0.032 nan 8.300 nan 0.000 0.489 469 E N 0.359 120.591 120.200 0.053 0.000 2.051 469 E HA -0.261 4.089 4.350 -0.001 0.000 0.192 469 E C 2.358 178.964 176.600 0.010 0.000 0.991 469 E CA 1.199 57.624 56.400 0.042 0.000 0.799 469 E CB -0.360 29.498 29.700 0.264 0.000 0.748 469 E HN 0.404 nan 8.360 nan 0.000 0.449 470 R N 0.912 121.417 120.500 0.009 0.000 2.094 470 R HA -0.193 4.147 4.340 -0.001 0.000 0.239 470 R C 1.958 178.208 176.300 -0.083 0.000 1.137 470 R CA 1.890 57.987 56.100 -0.005 0.000 0.943 470 R CB -0.143 30.157 30.300 -0.001 0.000 0.850 470 R HN 0.132 nan 8.270 nan 0.000 0.433 471 N N 0.951 119.558 118.700 -0.156 0.000 2.084 471 N HA -0.196 4.544 4.740 -0.001 0.000 0.190 471 N C 1.715 177.015 175.510 -0.351 0.000 1.030 471 N CA 1.158 54.081 53.050 -0.212 0.000 0.849 471 N CB -0.551 37.822 38.487 -0.189 0.000 1.012 471 N HN 0.195 nan 8.380 nan 0.000 0.423 472 L N 0.397 121.237 121.223 -0.639 0.000 1.994 472 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 472 L C 1.812 178.214 176.870 -0.779 0.000 1.071 472 L CA 1.638 55.962 54.840 -0.860 0.000 0.745 472 L CB -1.108 40.142 42.059 -1.349 0.000 0.892 472 L HN 0.081 nan 8.230 nan 0.000 0.431 473 Y N 0.241 120.354 120.300 -0.312 0.000 2.224 473 Y HA -0.177 4.372 4.550 -0.001 0.000 0.289 473 Y C 2.654 178.492 175.900 -0.103 0.000 1.146 473 Y CA 1.520 59.471 58.100 -0.248 0.000 1.182 473 Y CB -0.992 37.314 38.460 -0.257 0.000 0.983 473 Y HN 0.347 nan 8.280 nan 0.000 0.524 474 N N 0.296 118.997 118.700 0.001 0.000 2.149 474 N HA -0.171 4.569 4.740 -0.001 0.000 0.188 474 N C 1.572 177.107 175.510 0.042 0.000 1.019 474 N CA 1.426 54.511 53.050 0.058 0.000 0.857 474 N CB -0.146 38.358 38.487 0.028 0.000 0.997 474 N HN 0.461 nan 8.380 nan 0.000 0.426 475 E N 0.988 121.146 120.200 -0.069 0.000 2.110 475 E HA -0.081 4.269 4.350 -0.001 0.000 0.193 475 E C 2.240 178.843 176.600 0.006 0.000 0.988 475 E CA 0.448 56.823 56.400 -0.041 0.000 0.804 475 E CB -0.263 29.373 29.700 -0.107 0.000 0.745 475 E HN 0.418 nan 8.360 nan 0.000 0.458 476 L N -0.135 121.059 121.223 -0.049 0.000 2.217 476 L HA -0.134 4.206 4.340 -0.001 0.000 0.211 476 L C 2.492 179.444 176.870 0.138 0.000 1.107 476 L CA 0.678 55.517 54.840 -0.001 0.000 0.783 476 L CB -0.389 41.633 42.059 -0.061 0.000 0.919 476 L HN 0.077 nan 8.230 nan 0.000 0.442 477 Y N 1.260 121.577 120.300 0.027 0.000 2.200 477 Y HA -0.205 4.344 4.550 -0.001 0.000 0.290 477 Y C 2.281 178.214 175.900 0.054 0.000 1.137 477 Y CA 1.500 59.629 58.100 0.048 0.000 1.163 477 Y CB -0.029 38.452 38.460 0.036 0.000 0.988 477 Y HN 0.004 nan 8.280 nan 0.000 0.518 478 K N -1.185 119.182 120.400 -0.054 0.000 2.361 478 K HA -0.076 4.243 4.320 -0.001 0.000 0.196 478 K C 0.496 177.049 176.600 -0.078 0.000 1.039 478 K CA 0.015 56.208 56.287 -0.156 0.000 1.001 478 K CB -0.213 32.257 32.500 -0.051 0.000 0.795 478 K HN 0.217 nan 8.250 nan 0.000 0.495 479 Y N 0.000 120.238 120.300 -0.104 0.000 2.660 479 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 479 Y CA 0.000 58.055 58.100 -0.075 0.000 1.940 479 Y CB 0.000 38.428 38.460 -0.053 0.000 1.050 479 Y HN 0.000 nan 8.280 nan 0.000 0.758