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 2pf0_1_A DATA FIRST_RESID 7 DATA SEQUENCE AWDYDNNVIR GVNLGGWFVL EPYMTPSLFE PFQNGNDQSG VPVDEYHWTQ DATA SEQUENCE TLGKEAALRI LQKHWSTWIT EQDFKQISNL GLNFVRIPIG YWAFQLLDND DATA SEQUENCE PYVQGQVQYL EKALGWARKN NIRVWIDLHG APGSQNGFDN SGLRDSYNFQ DATA SEQUENCE NGDNTQVTLN VLNTIFKKYG GNEYSDVVIG IELLNEPLGP VLNMDKLKQF DATA SEQUENCE FLDGYNSLRQ TGSVTPVIIH DAFQVFGYWN NFLTVAEGQW NVVVDHHHYQ DATA SEQUENCE VISGGELSRN INDHISVAcN WGWDAKKESH WNVAGEWSAA LTDcAKWLNG DATA SEQUENCE VNRGARYEGA YDNAPYIGSc QPLLDISQWS DEHKTDTRRY IEAQLDAFEY DATA SEQUENCE TGGWVFWSWK TENAPEWSFQ TLTYNGLFPQ PVTDRQFPNQ cGFH 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.744 177.584 0.267 0.000 1.274 7 A CA 0.000 52.144 52.037 0.178 0.000 0.836 7 A CB 0.000 19.105 19.000 0.176 0.000 0.831 8 W N 0.322 121.586 121.300 -0.061 0.000 3.363 8 W HA 0.472 5.132 4.660 0.000 0.000 0.306 8 W C -2.473 173.911 176.519 -0.225 0.000 1.253 8 W CA -0.247 56.975 57.345 -0.205 0.000 1.195 8 W CB 1.430 30.660 29.460 -0.384 0.000 1.366 8 W HN 0.106 nan 8.180 nan 0.000 0.551 9 D N 3.353 123.204 120.400 -0.915 0.000 2.472 9 D HA 0.185 4.825 4.640 0.000 0.000 0.234 9 D C 0.205 176.070 176.300 -0.726 0.000 1.088 9 D CA -0.257 53.389 54.000 -0.589 0.000 0.882 9 D CB 0.413 40.940 40.800 -0.455 0.000 1.037 9 D HN 0.283 nan 8.370 nan 0.000 0.520 10 Y N 1.377 121.338 120.300 -0.565 0.000 2.509 10 Y HA -0.069 4.481 4.550 0.000 0.000 0.293 10 Y C 1.827 177.357 175.900 -0.617 0.000 1.133 10 Y CA 0.681 58.350 58.100 -0.717 0.000 1.283 10 Y CB 0.328 37.833 38.460 -1.592 0.000 1.001 10 Y HN 0.395 nan 8.280 nan 0.000 0.555 11 D N -0.618 119.660 120.400 -0.203 0.000 2.149 11 D HA -0.114 4.526 4.640 0.000 0.000 0.201 11 D C 1.313 177.593 176.300 -0.034 0.000 0.972 11 D CA 1.084 55.118 54.000 0.056 0.000 0.835 11 D CB -0.019 40.887 40.800 0.178 0.000 0.966 11 D HN 0.390 nan 8.370 nan 0.000 0.476 12 N N 0.121 118.731 118.700 -0.151 0.000 2.332 12 N HA 0.053 4.793 4.740 0.000 0.000 0.190 12 N C 0.027 175.395 175.510 -0.236 0.000 1.117 12 N CA -0.024 52.932 53.050 -0.156 0.000 0.883 12 N CB 0.682 39.079 38.487 -0.150 0.000 1.089 12 N HN 0.211 nan 8.380 nan 0.000 0.480 13 N N 0.127 118.569 118.700 -0.431 0.000 2.495 13 N HA 0.331 5.072 4.740 0.000 0.000 0.280 13 N C -1.015 174.392 175.510 -0.172 0.000 1.168 13 N CA -0.425 52.301 53.050 -0.541 0.000 0.978 13 N CB 2.577 40.171 38.487 -1.490 0.000 1.191 13 N HN -0.230 nan 8.380 nan 0.000 0.497 14 V N 2.682 122.600 119.914 0.007 0.000 2.487 14 V HA 0.363 4.483 4.120 0.000 0.000 0.298 14 V C -0.688 175.496 176.094 0.150 0.000 1.028 14 V CA -0.782 61.580 62.300 0.103 0.000 0.860 14 V CB 0.995 32.856 31.823 0.064 0.000 0.991 14 V HN 0.516 nan 8.190 nan 0.000 0.427 15 I N 7.008 127.550 120.570 -0.048 0.000 2.533 15 I HA 0.347 4.518 4.170 0.000 0.000 0.284 15 I C 0.560 176.255 176.117 -0.704 0.000 1.109 15 I CA 0.417 61.433 61.300 -0.474 0.000 1.412 15 I CB 0.763 38.238 38.000 -0.874 0.000 1.396 15 I HN 0.634 nan 8.210 nan 0.000 0.543 16 R N 4.494 124.556 120.500 -0.730 0.000 2.487 16 R HA 0.555 4.896 4.340 0.000 0.000 0.288 16 R C -0.053 175.779 176.300 -0.779 0.000 1.394 16 R CA -0.367 55.014 56.100 -1.197 0.000 1.155 16 R CB 1.781 31.721 30.300 -0.601 0.000 1.156 16 R HN 0.861 nan 8.270 nan 0.000 0.553 17 G N 0.545 108.941 108.800 -0.674 0.000 2.798 17 G HA2 0.661 4.621 3.960 0.000 0.000 0.286 17 G HA3 0.661 4.621 3.960 0.000 0.000 0.286 17 G C -1.071 173.821 174.900 -0.014 0.000 1.389 17 G CA -0.584 44.402 45.100 -0.190 0.000 0.894 17 G HN 0.242 nan 8.290 nan 0.000 0.488 18 V N -2.228 117.606 119.914 -0.132 0.000 3.007 18 V HA 0.622 4.742 4.120 0.000 0.000 0.311 18 V C -0.669 175.347 176.094 -0.131 0.000 1.120 18 V CA -1.484 60.760 62.300 -0.093 0.000 0.980 18 V CB 1.895 33.561 31.823 -0.262 0.000 1.033 18 V HN 0.645 nan 8.190 nan 0.000 0.429 19 N N 2.048 120.709 118.700 -0.065 0.000 2.530 19 N HA 0.446 5.186 4.740 0.000 0.000 0.277 19 N C -0.493 174.848 175.510 -0.282 0.000 1.168 19 N CA -0.328 52.630 53.050 -0.154 0.000 0.979 19 N CB 1.997 40.373 38.487 -0.185 0.000 1.141 19 N HN 0.706 nan 8.380 nan 0.000 0.459 20 L N 1.932 123.013 121.223 -0.236 0.000 2.719 20 L HA 0.278 4.618 4.340 0.000 0.000 0.236 20 L C 1.270 178.070 176.870 -0.115 0.000 1.285 20 L CA -0.605 54.132 54.840 -0.172 0.000 1.222 20 L CB -0.086 41.930 42.059 -0.072 0.000 1.493 20 L HN 0.456 nan 8.230 nan 0.000 0.415 21 G N -0.897 107.668 108.800 -0.391 0.000 2.539 21 G HA2 0.404 4.364 3.960 0.000 0.000 0.258 21 G HA3 0.404 4.364 3.960 0.000 0.000 0.258 21 G C 0.990 175.940 174.900 0.083 0.000 1.202 21 G CA 0.440 45.300 45.100 -0.399 0.000 0.851 21 G HN 0.623 nan 8.290 nan 0.000 0.556 22 G N -0.559 108.333 108.800 0.153 0.000 2.184 22 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 22 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 22 G C 0.935 175.877 174.900 0.069 0.000 0.975 22 G CA 1.048 46.187 45.100 0.065 0.000 0.642 22 G HN 0.704 nan 8.290 nan 0.000 0.536 23 W N 0.395 121.677 121.300 -0.030 0.000 2.587 23 W HA 0.461 5.121 4.660 0.000 0.000 0.307 23 W C 1.762 178.286 176.519 0.008 0.000 1.138 23 W CA 1.665 58.930 57.345 -0.132 0.000 1.450 23 W CB -0.543 28.666 29.460 -0.419 0.000 1.149 23 W HN 0.139 nan 8.180 nan 0.000 0.512 24 F N -0.234 119.839 119.950 0.205 0.000 2.749 24 F HA 0.258 4.785 4.527 0.000 0.000 0.300 24 F C 0.090 175.988 175.800 0.162 0.000 1.103 24 F CA -0.289 57.709 58.000 -0.004 0.000 1.342 24 F CB -0.810 37.966 39.000 -0.373 0.000 1.098 24 F HN -0.469 nan 8.300 nan 0.000 0.586 25 V N 2.444 122.565 119.914 0.345 0.000 2.443 25 V HA 0.285 4.405 4.120 0.000 0.000 0.293 25 V C -0.051 176.211 176.094 0.280 0.000 1.021 25 V CA -1.104 61.433 62.300 0.396 0.000 0.848 25 V CB 1.989 34.034 31.823 0.370 0.000 0.998 25 V HN -0.059 nan 8.190 nan 0.000 0.424 26 L N 4.710 126.063 121.223 0.217 0.000 2.455 26 L HA 0.359 4.699 4.340 0.000 0.000 0.272 26 L C 0.362 177.271 176.870 0.065 0.000 1.174 26 L CA 0.325 55.186 54.840 0.034 0.000 0.869 26 L CB 0.325 42.310 42.059 -0.123 0.000 1.130 26 L HN 0.662 nan 8.230 nan 0.000 0.474 27 E N 4.747 124.925 120.200 -0.036 0.000 2.220 27 E HA 0.210 4.561 4.350 0.000 0.000 0.256 27 E C -1.883 174.561 176.600 -0.260 0.000 0.881 27 E CA -1.768 54.577 56.400 -0.091 0.000 0.766 27 E CB 2.057 31.750 29.700 -0.010 0.000 1.187 27 E HN 0.335 nan 8.360 nan 0.000 0.419 28 P HA -0.241 nan 4.420 nan 0.000 0.216 28 P C 1.121 178.412 177.300 -0.014 0.000 1.154 28 P CA 1.382 64.092 63.100 -0.651 0.000 0.865 28 P CB -0.097 31.026 31.700 -0.962 0.000 0.789 29 Y N -2.123 118.160 120.300 -0.028 0.000 2.439 29 Y HA 0.032 4.582 4.550 0.000 0.000 0.292 29 Y C 1.933 177.843 175.900 0.016 0.000 1.130 29 Y CA 0.871 58.983 58.100 0.019 0.000 1.254 29 Y CB -1.257 37.149 38.460 -0.090 0.000 1.000 29 Y HN -0.116 nan 8.280 nan 0.000 0.554 30 M N 0.328 119.587 119.600 -0.568 0.000 2.357 30 M HA 0.064 4.545 4.480 0.000 0.000 0.266 30 M C 0.481 176.706 176.300 -0.125 0.000 1.095 30 M CA 1.415 56.472 55.300 -0.405 0.000 1.156 30 M CB 0.159 32.493 32.600 -0.444 0.000 1.365 30 M HN 0.337 nan 8.290 nan 0.000 0.447 31 T N -2.251 112.210 114.554 -0.154 0.000 3.466 31 T HA 0.306 4.656 4.350 0.000 0.000 0.297 31 T C -2.325 172.437 174.700 0.104 0.000 1.640 31 T CA -1.521 60.509 62.100 -0.117 0.000 1.631 31 T CB 0.306 68.931 68.868 -0.404 0.000 0.928 31 T HN -0.032 nan 8.240 nan 0.000 0.688 32 P HA -0.147 nan 4.420 nan 0.000 0.222 32 P C 1.902 179.418 177.300 0.361 0.000 1.147 32 P CA 1.032 64.338 63.100 0.343 0.000 0.790 32 P CB 0.022 31.794 31.700 0.120 0.000 0.780 33 S N -0.044 115.777 115.700 0.202 0.000 2.419 33 S HA -0.119 4.351 4.470 0.000 0.000 0.235 33 S C 1.972 176.675 174.600 0.171 0.000 1.019 33 S CA 0.919 59.215 58.200 0.160 0.000 0.982 33 S CB -1.626 61.634 63.200 0.100 0.000 0.789 33 S HN 0.127 nan 8.310 nan 0.000 0.490 34 L N -1.219 120.103 121.223 0.165 0.000 2.395 34 L HA 0.179 4.519 4.340 0.000 0.000 0.218 34 L C 1.781 178.755 176.870 0.173 0.000 1.130 34 L CA 0.808 55.697 54.840 0.083 0.000 0.826 34 L CB -0.352 41.556 42.059 -0.251 0.000 0.941 34 L HN 0.283 nan 8.230 nan 0.000 0.451 35 F N -0.638 119.528 119.950 0.360 0.000 2.559 35 F HA 0.056 4.583 4.527 0.000 0.000 0.286 35 F C 2.345 178.463 175.800 0.530 0.000 1.108 35 F CA 0.105 58.400 58.000 0.492 0.000 1.436 35 F CB -0.027 39.113 39.000 0.234 0.000 1.130 35 F HN -0.093 nan 8.300 nan 0.000 0.584 36 E N 0.673 121.240 120.200 0.611 0.000 2.160 36 E HA -0.176 4.174 4.350 0.000 0.000 0.195 36 E C -0.832 175.915 176.600 0.246 0.000 0.991 36 E CA 1.198 57.869 56.400 0.452 0.000 0.810 36 E CB -1.095 28.774 29.700 0.282 0.000 0.742 36 E HN 0.283 nan 8.360 nan 0.000 0.466 37 P HA -0.148 nan 4.420 nan 0.000 0.223 37 P C 0.391 177.565 177.300 -0.210 0.000 1.144 37 P CA 1.065 64.088 63.100 -0.128 0.000 0.783 37 P CB -0.038 31.473 31.700 -0.315 0.000 0.771 38 F N -1.119 118.889 119.950 0.098 0.000 2.780 38 F HA 0.096 4.623 4.527 0.000 0.000 0.299 38 F C 1.453 177.309 175.800 0.094 0.000 1.146 38 F CA 0.242 58.283 58.000 0.069 0.000 1.428 38 F CB -0.698 38.337 39.000 0.059 0.000 1.115 38 F HN -0.106 nan 8.300 nan 0.000 0.583 39 Q N 0.919 120.886 119.800 0.277 0.000 2.352 39 Q HA 0.040 4.380 4.340 0.000 0.000 0.260 39 Q C -0.149 175.936 176.000 0.141 0.000 0.976 39 Q CA -0.138 55.800 55.803 0.225 0.000 0.881 39 Q CB 0.638 29.523 28.738 0.244 0.000 1.235 39 Q HN 0.026 nan 8.270 nan 0.000 0.419 40 N N 1.207 119.978 118.700 0.119 0.000 2.707 40 N HA 0.267 5.007 4.740 0.000 0.000 0.235 40 N C 0.190 175.743 175.510 0.072 0.000 1.028 40 N CA 0.828 53.926 53.050 0.081 0.000 0.906 40 N CB 0.443 38.973 38.487 0.071 0.000 1.131 40 N HN 0.787 nan 8.380 nan 0.000 0.509 41 G N 3.450 112.288 108.800 0.063 0.000 2.602 41 G HA2 -0.404 3.556 3.960 0.000 0.000 0.310 41 G HA3 -0.404 3.556 3.960 0.000 0.000 0.310 41 G C 0.615 175.556 174.900 0.069 0.000 1.183 41 G CA 0.424 45.557 45.100 0.055 0.000 0.979 41 G HN 0.590 nan 8.290 nan 0.000 0.545 42 N N 2.074 120.813 118.700 0.064 0.000 2.280 42 N HA 0.148 4.888 4.740 0.000 0.000 0.192 42 N C -0.049 175.514 175.510 0.089 0.000 1.109 42 N CA 0.570 53.662 53.050 0.071 0.000 0.855 42 N CB 0.290 38.809 38.487 0.053 0.000 0.974 42 N HN 0.514 nan 8.380 nan 0.000 0.482 43 D N 1.035 121.488 120.400 0.089 0.000 2.316 43 D HA 0.137 4.777 4.640 0.000 0.000 0.245 43 D C 0.452 176.827 176.300 0.125 0.000 1.171 43 D CA 0.024 54.079 54.000 0.092 0.000 0.856 43 D CB 0.884 41.727 40.800 0.072 0.000 1.090 43 D HN 0.032 nan 8.370 nan 0.000 0.476 44 Q N 1.458 121.340 119.800 0.137 0.000 2.247 44 Q HA 0.024 4.365 4.340 0.000 0.000 0.204 44 Q C 1.573 177.625 176.000 0.087 0.000 0.872 44 Q CA -0.093 55.810 55.803 0.167 0.000 0.951 44 Q CB 0.438 29.320 28.738 0.241 0.000 1.099 44 Q HN 0.517 nan 8.270 nan 0.000 0.501 45 S N -0.509 115.230 115.700 0.065 0.000 2.447 45 S HA -0.074 4.397 4.470 0.000 0.000 0.233 45 S C 1.672 176.277 174.600 0.009 0.000 1.006 45 S CA 1.007 59.223 58.200 0.027 0.000 0.957 45 S CB -0.112 63.105 63.200 0.028 0.000 0.773 45 S HN 0.398 nan 8.310 nan 0.000 0.507 46 G N 0.718 109.540 108.800 0.036 0.000 3.233 46 G HA2 0.410 4.370 3.960 0.000 0.000 0.234 46 G HA3 0.410 4.370 3.960 0.000 0.000 0.234 46 G C 0.034 174.940 174.900 0.010 0.000 1.137 46 G CA -0.269 44.846 45.100 0.026 0.000 0.763 46 G HN 0.399 nan 8.290 nan 0.000 0.549 47 V N 2.469 122.391 119.914 0.012 0.000 2.488 47 V HA 0.210 4.330 4.120 0.000 0.000 0.277 47 V C -1.849 174.165 176.094 -0.134 0.000 1.046 47 V CA -1.696 60.598 62.300 -0.010 0.000 0.986 47 V CB 1.293 33.118 31.823 0.003 0.000 0.989 47 V HN 0.059 nan 8.190 nan 0.000 0.475 48 P HA 0.035 nan 4.420 nan 0.000 0.265 48 P C 0.687 178.001 177.300 0.024 0.000 1.193 48 P CA 0.082 63.119 63.100 -0.105 0.000 0.765 48 P CB 0.645 32.259 31.700 -0.144 0.000 0.823 49 V N -1.067 118.810 119.914 -0.062 0.000 3.608 49 V HA 0.170 4.290 4.120 0.000 0.000 0.269 49 V C 0.073 176.130 176.094 -0.062 0.000 1.245 49 V CA 0.788 62.994 62.300 -0.156 0.000 1.138 49 V CB -0.960 30.737 31.823 -0.210 0.000 0.841 49 V HN 0.588 nan 8.190 nan 0.000 0.451 50 D N -2.200 118.294 120.400 0.157 0.000 2.692 50 D HA 0.161 4.802 4.640 0.000 0.000 0.290 50 D C 0.680 177.184 176.300 0.340 0.000 1.281 50 D CA -0.137 53.990 54.000 0.212 0.000 0.804 50 D CB 1.081 41.996 40.800 0.191 0.000 1.331 50 D HN -0.039 nan 8.370 nan 0.000 0.432 51 E N -1.072 119.295 120.200 0.279 0.000 2.110 51 E HA -0.233 4.117 4.350 0.000 0.000 0.193 51 E C 1.235 177.913 176.600 0.130 0.000 0.988 51 E CA 0.858 57.398 56.400 0.235 0.000 0.804 51 E CB -0.141 29.675 29.700 0.194 0.000 0.745 51 E HN 0.465 nan 8.360 nan 0.000 0.458 52 Y N 0.523 120.769 120.300 -0.090 0.000 2.081 52 Y HA -0.298 4.253 4.550 0.000 0.000 0.280 52 Y C 1.984 177.643 175.900 -0.402 0.000 1.163 52 Y CA 2.606 60.406 58.100 -0.501 0.000 1.135 52 Y CB -0.376 37.834 38.460 -0.417 0.000 0.970 52 Y HN 0.216 nan 8.280 nan 0.000 0.498 53 H N -2.845 116.307 119.070 0.137 0.000 2.470 53 H HA -0.088 4.469 4.556 0.000 0.000 0.289 53 H C 1.669 176.956 175.328 -0.069 0.000 1.033 53 H CA 1.357 57.430 56.048 0.041 0.000 1.331 53 H CB -0.601 29.185 29.762 0.041 0.000 1.414 53 H HN 0.556 nan 8.280 nan 0.000 0.545 54 W N 1.770 123.007 121.300 -0.106 0.000 2.354 54 W HA -0.249 4.412 4.660 0.000 0.000 0.315 54 W C 2.543 178.915 176.519 -0.245 0.000 1.206 54 W CA 2.694 59.884 57.345 -0.259 0.000 1.290 54 W CB -0.519 28.783 29.460 -0.264 0.000 1.152 54 W HN 0.209 nan 8.180 nan 0.000 0.489 55 T N -1.571 112.998 114.554 0.024 0.000 2.821 55 T HA -0.296 4.054 4.350 0.000 0.000 0.267 55 T C 1.745 176.260 174.700 -0.309 0.000 1.046 55 T CA 1.661 63.661 62.100 -0.166 0.000 1.139 55 T CB -0.735 68.063 68.868 -0.116 0.000 0.871 55 T HN 0.467 nan 8.240 nan 0.000 0.454 56 Q N 0.729 120.319 119.800 -0.350 0.000 2.079 56 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 56 Q C 2.309 178.167 176.000 -0.237 0.000 0.974 56 Q CA 1.866 57.478 55.803 -0.319 0.000 0.840 56 Q CB -0.410 28.130 28.738 -0.329 0.000 0.898 56 Q HN 0.585 nan 8.270 nan 0.000 0.430 57 T N 1.085 115.490 114.554 -0.250 0.000 2.821 57 T HA -0.070 4.280 4.350 0.000 0.000 0.267 57 T C 1.700 176.265 174.700 -0.224 0.000 1.046 57 T CA 0.942 62.903 62.100 -0.231 0.000 1.139 57 T CB -0.043 68.624 68.868 -0.335 0.000 0.871 57 T HN 0.233 nan 8.240 nan 0.000 0.454 58 L N 0.128 121.151 121.223 -0.332 0.000 2.270 58 L HA 0.256 4.596 4.340 0.000 0.000 0.210 58 L C 1.444 178.177 176.870 -0.229 0.000 1.104 58 L CA 0.218 54.867 54.840 -0.317 0.000 0.804 58 L CB -0.776 40.947 42.059 -0.560 0.000 0.937 58 L HN 0.481 nan 8.230 nan 0.000 0.450 59 G N -0.061 108.610 108.800 -0.216 0.000 2.758 59 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 59 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 59 G C 0.341 175.153 174.900 -0.147 0.000 1.389 59 G CA -0.344 44.660 45.100 -0.161 0.000 0.845 59 G HN -0.026 nan 8.290 nan 0.000 0.572 60 K N 0.501 120.838 120.400 -0.104 0.000 2.057 60 K HA -0.085 4.236 4.320 0.000 0.000 0.207 60 K C 2.344 178.912 176.600 -0.054 0.000 1.049 60 K CA 2.131 58.377 56.287 -0.068 0.000 0.931 60 K CB -0.178 32.296 32.500 -0.042 0.000 0.714 60 K HN 0.749 nan 8.250 nan 0.000 0.440 61 E N 0.464 120.629 120.200 -0.058 0.000 2.046 61 E HA -0.099 4.251 4.350 0.000 0.000 0.190 61 E C 2.073 178.635 176.600 -0.063 0.000 0.982 61 E CA 0.992 57.365 56.400 -0.045 0.000 0.800 61 E CB -0.086 29.590 29.700 -0.040 0.000 0.756 61 E HN 0.284 nan 8.360 nan 0.000 0.449 62 A N 1.441 124.201 122.820 -0.100 0.000 1.898 62 A HA -0.069 4.251 4.320 0.000 0.000 0.216 62 A C 2.375 179.863 177.584 -0.159 0.000 1.181 62 A CA 1.545 53.504 52.037 -0.131 0.000 0.620 62 A CB -0.635 18.263 19.000 -0.170 0.000 0.819 62 A HN 0.284 nan 8.150 nan 0.000 0.442 63 A N -0.387 122.319 122.820 -0.189 0.000 1.883 63 A HA -0.094 4.226 4.320 0.000 0.000 0.217 63 A C 2.145 179.710 177.584 -0.033 0.000 1.186 63 A CA 1.841 53.787 52.037 -0.152 0.000 0.624 63 A CB -0.659 18.278 19.000 -0.106 0.000 0.822 63 A HN 0.672 nan 8.150 nan 0.000 0.444 64 L N -0.151 121.053 121.223 -0.032 0.000 2.093 64 L HA -0.086 4.255 4.340 0.000 0.000 0.208 64 L C 2.484 179.323 176.870 -0.053 0.000 1.085 64 L CA 2.347 57.173 54.840 -0.023 0.000 0.755 64 L CB -0.583 41.500 42.059 0.041 0.000 0.904 64 L HN 0.511 nan 8.230 nan 0.000 0.435 65 R N -0.307 120.172 120.500 -0.036 0.000 2.073 65 R HA -0.162 4.178 4.340 0.000 0.000 0.234 65 R C 2.271 178.549 176.300 -0.037 0.000 1.134 65 R CA 2.214 58.300 56.100 -0.024 0.000 0.952 65 R CB -0.441 29.845 30.300 -0.023 0.000 0.850 65 R HN 0.460 nan 8.270 nan 0.000 0.433 66 I N 0.754 121.303 120.570 -0.035 0.000 2.252 66 I HA -0.256 3.914 4.170 0.000 0.000 0.245 66 I C 2.210 178.290 176.117 -0.063 0.000 1.102 66 I CA 1.002 62.307 61.300 0.008 0.000 1.385 66 I CB -0.136 37.924 38.000 0.100 0.000 1.064 66 I HN 0.228 nan 8.210 nan 0.000 0.414 67 L N -0.069 121.036 121.223 -0.197 0.000 2.093 67 L HA -0.190 4.150 4.340 0.000 0.000 0.208 67 L C 2.713 179.035 176.870 -0.913 0.000 1.085 67 L CA 0.959 55.387 54.840 -0.687 0.000 0.755 67 L CB -0.541 40.925 42.059 -0.988 0.000 0.904 67 L HN 0.300 nan 8.230 nan 0.000 0.435 68 Q N 0.181 119.710 119.800 -0.452 0.000 2.084 68 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 68 Q C 2.166 178.182 176.000 0.027 0.000 0.978 68 Q CA 1.539 57.304 55.803 -0.063 0.000 0.844 68 Q CB -0.162 28.646 28.738 0.117 0.000 0.898 68 Q HN 0.452 nan 8.270 nan 0.000 0.426 69 K N -0.340 120.063 120.400 0.005 0.000 2.057 69 K HA -0.222 4.098 4.320 0.000 0.000 0.207 69 K C 2.075 178.731 176.600 0.093 0.000 1.049 69 K CA 1.485 57.812 56.287 0.067 0.000 0.931 69 K CB -0.176 32.358 32.500 0.057 0.000 0.714 69 K HN 0.159 nan 8.250 nan 0.000 0.440 70 H N -0.402 118.623 119.070 -0.075 0.000 2.290 70 H HA -0.169 4.387 4.556 0.000 0.000 0.298 70 H C 1.585 177.032 175.328 0.199 0.000 1.087 70 H CA 2.465 58.501 56.048 -0.021 0.000 1.291 70 H CB -0.226 29.413 29.762 -0.205 0.000 1.369 70 H HN 0.309 nan 8.280 nan 0.000 0.492 71 W N 0.636 121.923 121.300 -0.021 0.000 2.363 71 W HA -0.118 4.542 4.660 -0.000 0.000 0.296 71 W C 2.839 179.272 176.519 -0.144 0.000 1.212 71 W CA 1.634 58.903 57.345 -0.127 0.000 1.260 71 W CB -1.445 27.677 29.460 -0.563 0.000 1.131 71 W HN 0.465 nan 8.180 nan 0.000 0.530 72 S N -0.805 114.946 115.700 0.084 0.000 2.522 72 S HA -0.073 4.398 4.470 0.000 0.000 0.227 72 S C 1.487 176.232 174.600 0.241 0.000 0.986 72 S CA 1.431 59.785 58.200 0.257 0.000 0.929 72 S CB -0.553 62.843 63.200 0.327 0.000 0.769 72 S HN 0.250 nan 8.310 nan 0.000 0.529 73 T N -4.412 110.242 114.554 0.168 0.000 2.964 73 T HA 0.164 4.514 4.350 0.000 0.000 0.250 73 T C 1.363 176.098 174.700 0.059 0.000 0.982 73 T CA -0.249 61.918 62.100 0.112 0.000 0.959 73 T CB -0.753 68.187 68.868 0.121 0.000 1.141 73 T HN 0.522 nan 8.240 nan 0.000 0.494 74 W N 2.080 123.238 121.300 -0.236 0.000 2.379 74 W HA 0.201 4.861 4.660 0.000 0.000 0.307 74 W C -0.504 175.732 176.519 -0.472 0.000 1.200 74 W CA 0.462 57.587 57.345 -0.367 0.000 1.297 74 W CB 0.193 29.290 29.460 -0.605 0.000 1.140 74 W HN 0.080 nan 8.180 nan 0.000 0.507 75 I N 1.947 122.097 120.570 -0.700 0.000 2.498 75 I HA 0.203 4.373 4.170 0.000 0.000 0.290 75 I C 0.379 176.286 176.117 -0.350 0.000 1.032 75 I CA -0.233 60.578 61.300 -0.815 0.000 1.073 75 I CB 1.314 38.348 38.000 -1.609 0.000 1.251 75 I HN -0.187 nan 8.210 nan 0.000 0.426 76 T N 0.363 114.745 114.554 -0.287 0.000 2.716 76 T HA 0.363 4.713 4.350 0.000 0.000 0.286 76 T C 0.819 175.000 174.700 -0.865 0.000 1.052 76 T CA -0.569 61.262 62.100 -0.448 0.000 1.024 76 T CB 2.067 70.762 68.868 -0.289 0.000 1.349 76 T HN 0.612 nan 8.240 nan 0.000 0.525 77 E N -0.226 119.037 120.200 -1.562 0.000 2.160 77 E HA -0.229 4.122 4.350 0.000 0.000 0.195 77 E C 1.844 178.148 176.600 -0.492 0.000 0.991 77 E CA 1.241 56.828 56.400 -1.356 0.000 0.810 77 E CB -0.019 28.900 29.700 -1.301 0.000 0.742 77 E HN 0.479 nan 8.360 nan 0.000 0.466 78 Q N 0.660 120.244 119.800 -0.360 0.000 2.124 78 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 78 Q C 1.734 177.658 176.000 -0.126 0.000 0.977 78 Q CA 1.114 56.805 55.803 -0.186 0.000 0.850 78 Q CB -0.208 28.446 28.738 -0.140 0.000 0.901 78 Q HN 0.459 nan 8.270 nan 0.000 0.429 79 D N -0.212 120.097 120.400 -0.151 0.000 2.104 79 D HA -0.146 4.494 4.640 0.000 0.000 0.194 79 D C 1.814 177.870 176.300 -0.406 0.000 0.994 79 D CA 0.925 54.815 54.000 -0.184 0.000 0.830 79 D CB -0.204 40.440 40.800 -0.260 0.000 0.959 79 D HN 0.211 nan 8.370 nan 0.000 0.452 80 F N 1.712 121.429 119.950 -0.388 0.000 2.134 80 F HA -0.111 4.416 4.527 0.000 0.000 0.299 80 F C 2.460 178.108 175.800 -0.254 0.000 1.097 80 F CA 1.039 58.843 58.000 -0.327 0.000 1.264 80 F CB -0.177 38.722 39.000 -0.169 0.000 1.001 80 F HN -0.162 nan 8.300 nan 0.000 0.479 81 K N -0.012 120.370 120.400 -0.030 0.000 2.032 81 K HA -0.247 4.073 4.320 0.000 0.000 0.209 81 K C 2.008 178.570 176.600 -0.063 0.000 1.048 81 K CA 1.874 58.134 56.287 -0.045 0.000 0.927 81 K CB -0.461 32.010 32.500 -0.049 0.000 0.712 81 K HN 0.394 nan 8.250 nan 0.000 0.441 82 Q N 0.584 120.344 119.800 -0.067 0.000 2.084 82 Q HA -0.109 4.232 4.340 0.000 0.000 0.202 82 Q C 2.230 178.188 176.000 -0.069 0.000 0.978 82 Q CA 1.193 57.008 55.803 0.021 0.000 0.844 82 Q CB -0.189 28.679 28.738 0.217 0.000 0.898 82 Q HN 0.322 nan 8.270 nan 0.000 0.426 83 I N 0.271 120.614 120.570 -0.378 0.000 2.127 83 I HA -0.324 3.847 4.170 0.000 0.000 0.241 83 I C 2.642 178.600 176.117 -0.265 0.000 1.075 83 I CA 1.197 62.160 61.300 -0.561 0.000 1.334 83 I CB -0.344 37.090 38.000 -0.944 0.000 1.040 83 I HN 0.176 nan 8.210 nan 0.000 0.405 84 S N 0.877 116.468 115.700 -0.182 0.000 2.368 84 S HA -0.197 4.273 4.470 0.000 0.000 0.225 84 S C 1.881 176.464 174.600 -0.028 0.000 1.030 84 S CA 1.754 59.905 58.200 -0.082 0.000 0.999 84 S CB -0.329 62.846 63.200 -0.041 0.000 0.844 84 S HN 0.394 nan 8.310 nan 0.000 0.459 85 N N 1.413 120.105 118.700 -0.012 0.000 2.205 85 N HA -0.006 4.734 4.740 0.000 0.000 0.186 85 N C 1.445 176.993 175.510 0.062 0.000 1.015 85 N CA 0.943 54.010 53.050 0.028 0.000 0.862 85 N CB -0.530 37.978 38.487 0.036 0.000 0.986 85 N HN 0.447 nan 8.380 nan 0.000 0.429 86 L N -0.725 120.544 121.223 0.077 0.000 2.610 86 L HA 0.113 4.453 4.340 0.000 0.000 0.232 86 L C 1.156 178.108 176.870 0.136 0.000 1.149 86 L CA 0.363 55.290 54.840 0.144 0.000 0.872 86 L CB -0.317 41.885 42.059 0.238 0.000 0.992 86 L HN 0.245 nan 8.230 nan 0.000 0.447 87 G N 0.129 108.974 108.800 0.074 0.000 2.141 87 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 87 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 87 G C 0.150 175.078 174.900 0.048 0.000 0.982 87 G CA -0.323 44.824 45.100 0.079 0.000 0.662 87 G HN 0.202 nan 8.290 nan 0.000 0.527 88 L N 0.329 121.533 121.223 -0.031 0.000 2.418 88 L HA 0.471 4.811 4.340 0.000 0.000 0.265 88 L C 1.226 178.021 176.870 -0.124 0.000 1.143 88 L CA -0.135 54.627 54.840 -0.129 0.000 0.809 88 L CB 0.881 42.771 42.059 -0.281 0.000 1.124 88 L HN 0.323 nan 8.230 nan 0.000 0.456 89 N N 0.674 119.295 118.700 -0.132 0.000 2.170 89 N HA 0.166 4.906 4.740 0.000 0.000 0.222 89 N C -0.627 174.826 175.510 -0.096 0.000 1.218 89 N CA -0.205 52.804 53.050 -0.068 0.000 0.889 89 N CB 0.602 39.114 38.487 0.042 0.000 1.083 89 N HN 0.420 nan 8.380 nan 0.000 0.520 90 F N 0.708 120.428 119.950 -0.383 0.000 2.672 90 F HA 0.585 5.112 4.527 0.000 0.000 0.311 90 F C -1.827 173.714 175.800 -0.431 0.000 1.113 90 F CA -1.042 56.684 58.000 -0.456 0.000 0.996 90 F CB 1.442 40.059 39.000 -0.638 0.000 1.286 90 F HN -0.033 nan 8.300 nan 0.000 0.441 91 V N 2.717 121.916 119.914 -1.192 0.000 2.876 91 V HA 0.708 4.828 4.120 0.000 0.000 0.312 91 V C -1.252 174.102 176.094 -1.233 0.000 1.085 91 V CA -0.989 60.752 62.300 -0.932 0.000 0.945 91 V CB 1.840 33.295 31.823 -0.614 0.000 1.017 91 V HN 1.040 nan 8.190 nan 0.000 0.428 92 R N 3.263 123.415 120.500 -0.579 0.000 2.338 92 R HA 0.737 5.077 4.340 0.000 0.000 0.317 92 R C -1.187 175.084 176.300 -0.048 0.000 0.968 92 R CA -0.736 55.248 56.100 -0.192 0.000 0.849 92 R CB 1.386 31.769 30.300 0.139 0.000 1.128 92 R HN 0.900 nan 8.270 nan 0.000 0.448 93 I N 7.025 127.618 120.570 0.038 0.000 2.405 93 I HA 0.319 4.489 4.170 0.000 0.000 0.280 93 I C -2.215 173.980 176.117 0.130 0.000 1.027 93 I CA -2.541 58.807 61.300 0.081 0.000 1.161 93 I CB 1.764 39.816 38.000 0.086 0.000 1.300 93 I HN 0.403 nan 8.210 nan 0.000 0.463 94 P HA 0.337 nan 4.420 nan 0.000 0.276 94 P C -0.649 176.717 177.300 0.110 0.000 1.230 94 P CA -0.027 63.111 63.100 0.064 0.000 0.776 94 P CB 1.216 32.760 31.700 -0.260 0.000 0.888 95 I N 1.482 122.100 120.570 0.081 0.000 2.802 95 I HA 0.631 4.801 4.170 0.000 0.000 0.298 95 I C -0.147 175.838 176.117 -0.220 0.000 1.176 95 I CA -0.788 60.476 61.300 -0.061 0.000 1.025 95 I CB 2.130 40.065 38.000 -0.109 0.000 1.243 95 I HN 0.411 nan 8.210 nan 0.000 0.424 96 G N 3.569 111.949 108.800 -0.699 0.000 2.477 96 G HA2 0.193 4.153 3.960 0.000 0.000 0.304 96 G HA3 0.193 4.153 3.960 0.000 0.000 0.304 96 G C 0.092 174.423 174.900 -0.949 0.000 1.175 96 G CA -0.174 44.179 45.100 -1.245 0.000 0.907 96 G HN 0.818 nan 8.290 nan 0.000 0.509 97 Y N -1.324 118.681 120.300 -0.492 0.000 2.256 97 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 97 Y C 2.219 178.090 175.900 -0.048 0.000 1.155 97 Y CA 1.643 59.696 58.100 -0.079 0.000 1.203 97 Y CB -0.680 37.830 38.460 0.084 0.000 0.980 97 Y HN 0.671 nan 8.280 nan 0.000 0.530 98 W N 0.879 121.623 121.300 -0.926 0.000 2.468 98 W HA 0.147 4.807 4.660 0.000 0.000 0.262 98 W C 2.061 178.355 176.519 -0.374 0.000 1.241 98 W CA 0.841 57.747 57.345 -0.731 0.000 1.232 98 W CB -0.945 27.851 29.460 -1.106 0.000 1.124 98 W HN 0.128 nan 8.180 nan 0.000 0.597 99 A N 0.124 122.536 122.820 -0.681 0.000 2.070 99 A HA -0.029 4.291 4.320 0.000 0.000 0.220 99 A C 1.510 178.627 177.584 -0.779 0.000 1.159 99 A CA 1.404 52.971 52.037 -0.784 0.000 0.656 99 A CB -0.866 17.413 19.000 -1.201 0.000 0.800 99 A HN 0.435 nan 8.150 nan 0.000 0.453 100 F N -2.023 117.839 119.950 -0.147 0.000 2.592 100 F HA 0.311 4.839 4.527 0.000 0.000 0.280 100 F C 0.977 176.787 175.800 0.017 0.000 1.083 100 F CA 0.352 58.313 58.000 -0.064 0.000 1.365 100 F CB 0.434 39.397 39.000 -0.062 0.000 1.100 100 F HN 0.204 nan 8.300 nan 0.000 0.633 101 Q N 0.819 120.775 119.800 0.261 0.000 2.320 101 Q HA 0.515 4.855 4.340 0.000 0.000 0.272 101 Q C -1.836 174.373 176.000 0.349 0.000 1.023 101 Q CA -0.430 55.533 55.803 0.266 0.000 0.855 101 Q CB 2.073 30.972 28.738 0.268 0.000 1.367 101 Q HN 0.123 nan 8.270 nan 0.000 0.406 102 L N 4.053 125.445 121.223 0.281 0.000 2.309 102 L HA 0.506 4.846 4.340 0.000 0.000 0.282 102 L C -0.164 176.889 176.870 0.305 0.000 1.036 102 L CA -0.841 54.199 54.840 0.333 0.000 0.806 102 L CB 1.204 43.398 42.059 0.225 0.000 1.220 102 L HN 0.574 nan 8.230 nan 0.000 0.429 103 L N 1.287 122.733 121.223 0.370 0.000 2.472 103 L HA 0.143 4.483 4.340 0.000 0.000 0.260 103 L C 0.000 176.969 176.870 0.165 0.000 1.209 103 L CA -0.643 54.338 54.840 0.235 0.000 0.817 103 L CB 0.265 42.467 42.059 0.238 0.000 1.106 103 L HN 0.517 nan 8.230 nan 0.000 0.479 104 D N 1.902 122.369 120.400 0.112 0.000 2.455 104 D HA -0.014 4.626 4.640 0.000 0.000 0.241 104 D C 0.603 176.946 176.300 0.071 0.000 1.138 104 D CA 0.448 54.495 54.000 0.077 0.000 0.877 104 D CB 0.261 41.094 40.800 0.056 0.000 1.187 104 D HN 0.519 nan 8.370 nan 0.000 0.451 105 N N 0.404 119.130 118.700 0.044 0.000 2.909 105 N HA -0.177 4.563 4.740 0.000 0.000 0.242 105 N C -0.654 174.850 175.510 -0.010 0.000 0.975 105 N CA 0.666 53.725 53.050 0.016 0.000 0.921 105 N CB -0.969 37.533 38.487 0.026 0.000 1.112 105 N HN 0.477 nan 8.380 nan 0.000 0.581 106 D N 1.177 121.592 120.400 0.025 0.000 2.455 106 D HA 0.099 4.739 4.640 0.000 0.000 0.241 106 D C -0.767 175.375 176.300 -0.262 0.000 1.138 106 D CA -0.937 53.024 54.000 -0.066 0.000 0.877 106 D CB 0.769 41.675 40.800 0.176 0.000 1.187 106 D HN 0.177 nan 8.370 nan 0.000 0.451 107 P HA -0.051 nan 4.420 nan 0.000 0.240 107 P C -0.030 177.001 177.300 -0.448 0.000 1.190 107 P CA 0.127 62.876 63.100 -0.585 0.000 0.781 107 P CB 0.212 31.386 31.700 -0.877 0.000 0.931 108 Y N 1.290 121.373 120.300 -0.362 0.000 2.652 108 Y HA 0.091 4.642 4.550 0.000 0.000 0.344 108 Y C 1.568 177.428 175.900 -0.067 0.000 1.254 108 Y CA -0.383 57.544 58.100 -0.289 0.000 1.480 108 Y CB -0.187 38.012 38.460 -0.436 0.000 1.345 108 Y HN -0.185 nan 8.280 nan 0.000 0.617 109 V N 0.191 120.249 119.914 0.239 0.000 2.850 109 V HA 0.601 4.721 4.120 0.000 0.000 0.315 109 V C -0.487 175.818 176.094 0.352 0.000 1.064 109 V CA -1.224 61.224 62.300 0.248 0.000 0.979 109 V CB 1.716 33.666 31.823 0.211 0.000 1.039 109 V HN 0.785 nan 8.190 nan 0.000 0.452 110 Q N 0.858 120.813 119.800 0.258 0.000 2.252 110 Q HA 0.763 5.103 4.340 0.000 0.000 0.256 110 Q C 0.740 176.841 176.000 0.169 0.000 1.020 110 Q CA -0.320 55.568 55.803 0.142 0.000 0.913 110 Q CB 1.900 30.655 28.738 0.028 0.000 1.286 110 Q HN 1.404 nan 8.270 nan 0.000 0.480 111 G N -0.273 108.464 108.800 -0.106 0.000 2.367 111 G HA2 -0.199 3.761 3.960 0.000 0.000 0.181 111 G HA3 -0.199 3.761 3.960 0.000 0.000 0.181 111 G C 0.572 175.127 174.900 -0.574 0.000 1.000 111 G CA -0.048 44.973 45.100 -0.132 0.000 0.693 111 G HN 0.477 nan 8.290 nan 0.000 0.480 112 Q N 0.662 119.843 119.800 -1.031 0.000 2.167 112 Q HA 0.183 4.523 4.340 0.000 0.000 0.202 112 Q C 2.637 177.928 176.000 -1.181 0.000 0.970 112 Q CA 1.691 56.599 55.803 -1.491 0.000 0.855 112 Q CB -0.261 27.525 28.738 -1.586 0.000 0.911 112 Q HN 0.480 nan 8.270 nan 0.000 0.438 113 V N 0.894 120.293 119.914 -0.857 0.000 2.407 113 V HA -0.321 3.799 4.120 0.000 0.000 0.248 113 V C 2.366 178.168 176.094 -0.486 0.000 1.055 113 V CA 2.055 63.966 62.300 -0.648 0.000 1.049 113 V CB -0.658 30.881 31.823 -0.473 0.000 0.662 113 V HN 0.483 nan 8.190 nan 0.000 0.455 114 Q N -0.730 118.801 119.800 -0.448 0.000 2.112 114 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 114 Q C 2.179 177.842 176.000 -0.562 0.000 0.987 114 Q CA 2.472 57.999 55.803 -0.461 0.000 0.858 114 Q CB -0.205 28.231 28.738 -0.503 0.000 0.905 114 Q HN 0.757 nan 8.270 nan 0.000 0.420 115 Y N -0.252 119.800 120.300 -0.413 0.000 2.365 115 Y HA -0.138 4.413 4.550 0.000 0.000 0.293 115 Y C 2.040 177.696 175.900 -0.408 0.000 1.119 115 Y CA 0.591 58.508 58.100 -0.306 0.000 1.203 115 Y CB -0.232 38.150 38.460 -0.130 0.000 1.026 115 Y HN 0.189 nan 8.280 nan 0.000 0.549 116 L N 0.863 121.766 121.223 -0.533 0.000 2.013 116 L HA -0.250 4.090 4.340 0.000 0.000 0.212 116 L C 1.905 178.529 176.870 -0.410 0.000 1.073 116 L CA 1.994 56.544 54.840 -0.484 0.000 0.753 116 L CB -0.652 41.006 42.059 -0.669 0.000 0.890 116 L HN 0.222 nan 8.230 nan 0.000 0.432 117 E N -0.784 119.190 120.200 -0.378 0.000 2.150 117 E HA -0.214 4.136 4.350 0.000 0.000 0.193 117 E C 2.123 178.500 176.600 -0.371 0.000 0.985 117 E CA 1.068 57.295 56.400 -0.289 0.000 0.814 117 E CB -0.072 29.551 29.700 -0.129 0.000 0.752 117 E HN 0.528 nan 8.360 nan 0.000 0.466 118 K N 0.710 120.800 120.400 -0.516 0.000 2.057 118 K HA -0.117 4.203 4.320 0.000 0.000 0.207 118 K C 2.228 178.020 176.600 -1.345 0.000 1.049 118 K CA 1.138 56.892 56.287 -0.888 0.000 0.931 118 K CB -0.149 31.758 32.500 -0.988 0.000 0.714 118 K HN 0.038 nan 8.250 nan 0.000 0.440 119 A N 1.451 123.716 122.820 -0.925 0.000 1.940 119 A HA -0.147 4.173 4.320 0.000 0.000 0.219 119 A C 2.111 179.408 177.584 -0.478 0.000 1.176 119 A CA 1.296 52.992 52.037 -0.569 0.000 0.631 119 A CB -0.662 18.433 19.000 0.158 0.000 0.814 119 A HN 0.167 nan 8.150 nan 0.000 0.446 120 L N -0.859 120.142 121.223 -0.369 0.000 2.083 120 L HA -0.133 4.207 4.340 0.000 0.000 0.209 120 L C 2.815 179.595 176.870 -0.149 0.000 1.083 120 L CA 1.106 55.800 54.840 -0.244 0.000 0.752 120 L CB -0.805 41.039 42.059 -0.358 0.000 0.899 120 L HN 0.497 nan 8.230 nan 0.000 0.433 121 G N -0.752 107.913 108.800 -0.224 0.000 2.402 121 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 121 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 121 G C 1.154 175.996 174.900 -0.097 0.000 1.162 121 G CA 0.174 45.191 45.100 -0.138 0.000 0.777 121 G HN 0.261 nan 8.290 nan 0.000 0.539 122 W N 1.212 122.314 121.300 -0.329 0.000 2.363 122 W HA 0.114 4.774 4.660 0.000 0.000 0.296 122 W C 2.883 179.125 176.519 -0.462 0.000 1.212 122 W CA 0.621 57.672 57.345 -0.490 0.000 1.260 122 W CB -1.257 27.659 29.460 -0.907 0.000 1.131 122 W HN 0.329 nan 8.180 nan 0.000 0.530 123 A N 0.621 123.271 122.820 -0.284 0.000 1.883 123 A HA -0.238 4.082 4.320 0.000 0.000 0.217 123 A C 2.208 179.819 177.584 0.045 0.000 1.186 123 A CA 2.272 54.318 52.037 0.016 0.000 0.624 123 A CB -1.021 18.014 19.000 0.058 0.000 0.822 123 A HN 0.270 nan 8.150 nan 0.000 0.444 124 R N -0.202 120.312 120.500 0.024 0.000 2.083 124 R HA -0.182 4.158 4.340 0.000 0.000 0.237 124 R C 2.269 178.597 176.300 0.046 0.000 1.137 124 R CA 2.034 58.162 56.100 0.047 0.000 0.951 124 R CB -0.282 30.047 30.300 0.050 0.000 0.851 124 R HN 0.531 nan 8.270 nan 0.000 0.434 125 K N -0.222 120.206 120.400 0.047 0.000 2.209 125 K HA -0.073 4.247 4.320 0.000 0.000 0.204 125 K C 0.706 177.334 176.600 0.047 0.000 1.048 125 K CA 1.382 57.699 56.287 0.050 0.000 0.940 125 K CB 0.146 32.687 32.500 0.068 0.000 0.729 125 K HN 0.265 nan 8.250 nan 0.000 0.451 126 N N 1.112 119.848 118.700 0.060 0.000 2.214 126 N HA 0.027 4.768 4.740 0.000 0.000 0.214 126 N C -0.871 174.671 175.510 0.052 0.000 1.132 126 N CA 0.053 53.139 53.050 0.059 0.000 0.856 126 N CB 0.644 39.185 38.487 0.090 0.000 1.020 126 N HN 0.158 nan 8.380 nan 0.000 0.509 127 N N 0.870 119.602 118.700 0.054 0.000 2.740 127 N HA -0.182 4.558 4.740 0.000 0.000 0.248 127 N C -0.717 174.823 175.510 0.051 0.000 1.062 127 N CA 0.754 53.837 53.050 0.054 0.000 0.704 127 N CB -1.470 37.045 38.487 0.047 0.000 0.968 127 N HN 0.423 nan 8.380 nan 0.000 0.547 128 I N 0.692 121.292 120.570 0.050 0.000 2.404 128 I HA 0.334 4.504 4.170 0.000 0.000 0.293 128 I C 0.691 176.804 176.117 -0.008 0.000 0.992 128 I CA -0.710 60.596 61.300 0.009 0.000 1.149 128 I CB 1.413 39.431 38.000 0.030 0.000 1.315 128 I HN -0.179 nan 8.210 nan 0.000 0.446 129 R N 4.476 124.936 120.500 -0.067 0.000 2.596 129 R HA 0.777 5.117 4.340 0.000 0.000 0.267 129 R C -0.919 175.207 176.300 -0.289 0.000 1.026 129 R CA -0.883 55.171 56.100 -0.077 0.000 1.087 129 R CB 1.655 31.915 30.300 -0.066 0.000 1.132 129 R HN 0.310 nan 8.270 nan 0.000 0.531 130 V N 0.912 120.701 119.914 -0.208 0.000 2.841 130 V HA 0.397 4.517 4.120 0.000 0.000 0.310 130 V C -1.143 174.958 176.094 0.013 0.000 1.090 130 V CA -0.946 61.141 62.300 -0.354 0.000 0.930 130 V CB 2.486 34.214 31.823 -0.159 0.000 1.014 130 V HN 0.553 nan 8.190 nan 0.000 0.425 131 W N 3.593 124.743 121.300 -0.250 0.000 2.520 131 W HA 0.685 5.345 4.660 0.000 0.000 0.323 131 W C -0.269 176.218 176.519 -0.053 0.000 1.062 131 W CA -1.558 55.793 57.345 0.009 0.000 1.215 131 W CB 1.170 30.750 29.460 0.200 0.000 1.340 131 W HN 0.327 nan 8.180 nan 0.000 0.516 132 I N 2.932 123.613 120.570 0.185 0.000 2.365 132 I HA 0.081 4.251 4.170 0.000 0.000 0.291 132 I C -0.161 176.035 176.117 0.132 0.000 1.004 132 I CA -0.208 61.140 61.300 0.080 0.000 1.311 132 I CB 1.081 39.052 38.000 -0.047 0.000 1.401 132 I HN 0.241 nan 8.210 nan 0.000 0.491 133 D N 6.899 127.396 120.400 0.161 0.000 2.481 133 D HA 0.244 4.884 4.640 0.000 0.000 0.246 133 D C -0.996 175.412 176.300 0.180 0.000 1.109 133 D CA -0.631 53.493 54.000 0.206 0.000 0.845 133 D CB 1.515 42.524 40.800 0.348 0.000 1.160 133 D HN 0.246 nan 8.370 nan 0.000 0.534 134 L N 4.763 126.061 121.223 0.125 0.000 2.433 134 L HA 0.241 4.581 4.340 0.000 0.000 0.284 134 L C 0.349 177.304 176.870 0.140 0.000 1.120 134 L CA 0.448 55.350 54.840 0.103 0.000 0.879 134 L CB 0.134 42.229 42.059 0.061 0.000 1.232 134 L HN 0.649 nan 8.230 nan 0.000 0.454 135 H N 2.618 121.714 119.070 0.044 0.000 2.562 135 H HA 0.431 4.987 4.556 0.000 0.000 0.267 135 H C 0.514 175.895 175.328 0.089 0.000 0.959 135 H CA 0.565 56.664 56.048 0.086 0.000 1.204 135 H CB 0.656 30.500 29.762 0.137 0.000 1.430 135 H HN 0.621 nan 8.280 nan 0.000 0.545 136 G N -0.349 108.536 108.800 0.141 0.000 2.739 136 G HA2 0.612 4.572 3.960 0.000 0.000 0.291 136 G HA3 0.612 4.572 3.960 0.000 0.000 0.291 136 G C -1.307 173.770 174.900 0.296 0.000 1.478 136 G CA -0.046 45.195 45.100 0.235 0.000 1.062 136 G HN 0.377 nan 8.290 nan 0.000 0.532 137 A N 3.885 126.823 122.820 0.196 0.000 2.320 137 A HA 0.973 5.294 4.320 0.000 0.000 0.334 137 A C -2.438 175.199 177.584 0.088 0.000 1.147 137 A CA -1.744 50.355 52.037 0.103 0.000 0.820 137 A CB 1.311 20.207 19.000 -0.173 0.000 1.218 137 A HN 0.497 nan 8.150 nan 0.000 0.482 138 P HA 0.174 nan 4.420 nan 0.000 0.264 138 P C 0.939 178.241 177.300 0.003 0.000 1.193 138 P CA 1.786 64.664 63.100 -0.370 0.000 0.763 138 P CB 0.720 32.057 31.700 -0.604 0.000 0.810 139 G N 1.809 110.656 108.800 0.078 0.000 2.234 139 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 139 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 139 G C 0.171 175.095 174.900 0.039 0.000 0.987 139 G CA 0.405 45.536 45.100 0.051 0.000 0.625 139 G HN 0.990 nan 8.290 nan 0.000 0.532 140 S N -1.037 114.709 115.700 0.076 0.000 3.027 140 S HA -0.056 4.414 4.470 0.000 0.000 0.857 140 S C 1.036 175.625 174.600 -0.019 0.000 0.980 140 S CA 1.480 59.684 58.200 0.006 0.000 1.337 140 S CB -0.555 62.586 63.200 -0.099 0.000 0.952 140 S HN 1.899 nan 8.310 nan 0.000 0.241 141 Q N 2.633 122.360 119.800 -0.123 0.000 2.360 141 Q HA 0.093 4.433 4.340 0.000 0.000 0.202 141 Q C 0.659 176.570 176.000 -0.149 0.000 0.915 141 Q CA 1.360 57.052 55.803 -0.185 0.000 0.943 141 Q CB -0.226 28.192 28.738 -0.532 0.000 1.064 141 Q HN 0.958 nan 8.270 nan 0.000 0.511 142 N N -1.701 116.842 118.700 -0.261 0.000 1.900 142 N HA 0.139 4.880 4.740 0.000 0.000 0.227 142 N C 0.933 176.057 175.510 -0.644 0.000 1.411 142 N CA 0.470 53.225 53.050 -0.492 0.000 0.780 142 N CB -0.006 37.915 38.487 -0.943 0.000 1.082 142 N HN 0.166 nan 8.380 nan 0.000 0.505 143 G N -0.310 108.101 108.800 -0.649 0.000 2.155 143 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 143 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 143 G C -0.524 174.275 174.900 -0.169 0.000 0.983 143 G CA 0.573 45.255 45.100 -0.697 0.000 0.676 143 G HN 0.266 nan 8.290 nan 0.000 0.528 144 F N 1.144 121.051 119.950 -0.073 0.000 2.371 144 F HA 0.436 4.963 4.527 0.000 0.000 0.329 144 F C 1.610 177.406 175.800 -0.006 0.000 1.107 144 F CA -1.466 56.517 58.000 -0.027 0.000 1.137 144 F CB 0.783 39.780 39.000 -0.006 0.000 1.214 144 F HN 0.108 nan 8.300 nan 0.000 0.536 145 D N 0.049 120.563 120.400 0.191 0.000 2.218 145 D HA -0.217 4.423 4.640 0.000 0.000 0.204 145 D C 1.097 177.512 176.300 0.191 0.000 0.976 145 D CA 1.356 55.431 54.000 0.123 0.000 0.853 145 D CB -0.874 39.936 40.800 0.017 0.000 0.939 145 D HN 0.509 nan 8.370 nan 0.000 0.481 146 N N 0.625 119.465 118.700 0.233 0.000 2.550 146 N HA -0.136 4.604 4.740 0.000 0.000 0.186 146 N C 1.131 176.869 175.510 0.380 0.000 1.110 146 N CA 1.099 54.337 53.050 0.313 0.000 0.912 146 N CB -0.552 38.113 38.487 0.297 0.000 0.968 146 N HN 0.301 nan 8.380 nan 0.000 0.448 147 S N -2.507 113.371 115.700 0.297 0.000 2.558 147 S HA 0.344 4.814 4.470 0.000 0.000 0.217 147 S C 1.553 176.428 174.600 0.458 0.000 0.975 147 S CA 0.316 58.692 58.200 0.293 0.000 0.912 147 S CB -0.362 62.921 63.200 0.139 0.000 0.776 147 S HN 0.603 nan 8.310 nan 0.000 0.526 148 G N 0.262 109.313 108.800 0.418 0.000 2.284 148 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 148 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 148 G C -0.305 174.766 174.900 0.285 0.000 1.009 148 G CA 0.035 45.350 45.100 0.358 0.000 0.625 148 G HN 0.821 nan 8.290 nan 0.000 0.501 149 L N 1.272 122.623 121.223 0.214 0.000 2.504 149 L HA 0.705 5.045 4.340 0.000 0.000 0.265 149 L C 0.127 176.999 176.870 0.002 0.000 0.975 149 L CA -0.716 54.179 54.840 0.091 0.000 0.864 149 L CB 1.421 43.495 42.059 0.024 0.000 1.212 149 L HN 0.324 nan 8.230 nan 0.000 0.416 150 R N 3.300 123.805 120.500 0.009 0.000 2.490 150 R HA 0.314 4.654 4.340 0.000 0.000 0.278 150 R C -0.299 175.928 176.300 -0.122 0.000 1.069 150 R CA 0.201 56.277 56.100 -0.040 0.000 1.080 150 R CB 0.549 30.839 30.300 -0.016 0.000 1.030 150 R HN 0.772 nan 8.270 nan 0.000 0.491 151 D N 0.387 120.672 120.400 -0.191 0.000 3.041 151 D HA -0.148 4.492 4.640 0.000 0.000 0.220 151 D C -1.139 174.984 176.300 -0.296 0.000 1.157 151 D CA 1.138 55.034 54.000 -0.172 0.000 0.876 151 D CB -0.985 39.798 40.800 -0.030 0.000 1.107 151 D HN 0.353 nan 8.370 nan 0.000 0.422 152 S N -1.000 114.357 115.700 -0.572 0.000 2.526 152 S HA 0.615 5.086 4.470 0.000 0.000 0.293 152 S C -0.708 173.462 174.600 -0.716 0.000 1.092 152 S CA -0.562 57.387 58.200 -0.419 0.000 0.980 152 S CB 1.399 64.471 63.200 -0.213 0.000 1.048 152 S HN 0.143 nan 8.310 nan 0.000 0.483 153 Y N 1.525 121.809 120.300 -0.027 0.000 2.501 153 Y HA 0.407 4.957 4.550 0.000 0.000 0.331 153 Y C 0.663 176.562 175.900 -0.002 0.000 0.950 153 Y CA -0.705 57.379 58.100 -0.025 0.000 1.120 153 Y CB 0.079 38.514 38.460 -0.042 0.000 1.154 153 Y HN 0.508 nan 8.280 nan 0.000 0.630 154 N N 0.166 118.914 118.700 0.080 0.000 2.238 154 N HA -0.008 4.732 4.740 0.000 0.000 0.222 154 N C 1.406 176.944 175.510 0.047 0.000 1.133 154 N CA 0.070 53.152 53.050 0.052 0.000 0.854 154 N CB 0.044 38.541 38.487 0.017 0.000 1.041 154 N HN 0.481 nan 8.380 nan 0.000 0.510 155 F N 2.104 122.011 119.950 -0.073 0.000 2.154 155 F HA -0.146 4.381 4.527 0.000 0.000 0.301 155 F C 1.630 177.350 175.800 -0.135 0.000 1.087 155 F CA 1.709 59.634 58.000 -0.124 0.000 1.274 155 F CB 0.126 39.033 39.000 -0.154 0.000 1.009 155 F HN 0.030 nan 8.300 nan 0.000 0.485 156 Q N 0.325 119.913 119.800 -0.353 0.000 2.320 156 Q HA 0.067 4.407 4.340 0.000 0.000 0.201 156 Q C -0.423 175.435 176.000 -0.237 0.000 0.910 156 Q CA -0.217 55.328 55.803 -0.430 0.000 0.946 156 Q CB -0.135 28.442 28.738 -0.270 0.000 1.062 156 Q HN 0.338 nan 8.270 nan 0.000 0.503 157 N N 0.043 118.645 118.700 -0.163 0.000 2.456 157 N HA 0.333 5.073 4.740 0.000 0.000 0.296 157 N C 0.552 176.002 175.510 -0.101 0.000 1.102 157 N CA 0.704 53.693 53.050 -0.100 0.000 0.924 157 N CB 1.549 40.005 38.487 -0.051 0.000 1.186 157 N HN 0.216 nan 8.380 nan 0.000 0.492 158 G N 2.117 110.872 108.800 -0.075 0.000 2.611 158 G HA2 -0.347 3.613 3.960 0.000 0.000 0.301 158 G HA3 -0.347 3.613 3.960 0.000 0.000 0.301 158 G C 0.119 174.974 174.900 -0.075 0.000 1.233 158 G CA 0.929 45.993 45.100 -0.060 0.000 0.993 158 G HN 0.738 nan 8.290 nan 0.000 0.553 159 D N 0.696 121.059 120.400 -0.062 0.000 2.368 159 D HA 0.163 4.803 4.640 0.000 0.000 0.218 159 D C 1.463 177.715 176.300 -0.081 0.000 1.112 159 D CA 0.509 54.473 54.000 -0.061 0.000 0.834 159 D CB -0.218 40.563 40.800 -0.031 0.000 0.953 159 D HN 0.289 nan 8.370 nan 0.000 0.505 160 N N 0.521 119.153 118.700 -0.114 0.000 2.166 160 N HA -0.113 4.627 4.740 0.000 0.000 0.186 160 N C 1.379 176.791 175.510 -0.164 0.000 1.019 160 N CA 1.419 54.395 53.050 -0.122 0.000 0.856 160 N CB -0.344 38.081 38.487 -0.104 0.000 0.993 160 N HN 0.240 nan 8.380 nan 0.000 0.426 161 T N 1.740 116.097 114.554 -0.328 0.000 2.737 161 T HA -0.074 4.276 4.350 0.000 0.000 0.265 161 T C 1.833 176.506 174.700 -0.046 0.000 1.038 161 T CA 0.922 62.791 62.100 -0.384 0.000 1.144 161 T CB -0.055 68.481 68.868 -0.553 0.000 0.866 161 T HN 0.207 nan 8.240 nan 0.000 0.434 162 Q N 0.638 120.414 119.800 -0.040 0.000 2.084 162 Q HA -0.035 4.305 4.340 0.000 0.000 0.202 162 Q C 2.648 178.667 176.000 0.031 0.000 0.978 162 Q CA 0.942 56.757 55.803 0.020 0.000 0.844 162 Q CB -0.885 27.854 28.738 0.001 0.000 0.898 162 Q HN 0.403 nan 8.270 nan 0.000 0.426 163 V N 0.933 120.849 119.914 0.004 0.000 2.407 163 V HA -0.237 3.883 4.120 0.000 0.000 0.248 163 V C 2.261 178.374 176.094 0.032 0.000 1.055 163 V CA 2.126 64.430 62.300 0.006 0.000 1.049 163 V CB -0.989 30.814 31.823 -0.033 0.000 0.662 163 V HN 0.380 nan 8.190 nan 0.000 0.455 164 T N 0.335 114.933 114.554 0.073 0.000 2.746 164 T HA -0.115 4.235 4.350 0.000 0.000 0.267 164 T C 1.903 176.715 174.700 0.186 0.000 1.039 164 T CA 1.422 63.619 62.100 0.161 0.000 1.142 164 T CB -0.287 68.770 68.868 0.315 0.000 0.866 164 T HN 0.297 nan 8.240 nan 0.000 0.444 165 L N 1.062 122.420 121.223 0.225 0.000 2.083 165 L HA -0.107 4.233 4.340 0.000 0.000 0.209 165 L C 2.605 179.463 176.870 -0.021 0.000 1.083 165 L CA 1.127 56.044 54.840 0.128 0.000 0.752 165 L CB -0.523 41.629 42.059 0.155 0.000 0.899 165 L HN 0.260 nan 8.230 nan 0.000 0.433 166 N N -0.371 118.328 118.700 -0.003 0.000 2.120 166 N HA -0.159 4.581 4.740 0.000 0.000 0.188 166 N C 1.701 177.151 175.510 -0.099 0.000 1.024 166 N CA 1.140 54.166 53.050 -0.038 0.000 0.852 166 N CB -0.004 38.483 38.487 -0.000 0.000 1.003 166 N HN 0.011 nan 8.380 nan 0.000 0.424 167 V N 0.736 120.601 119.914 -0.081 0.000 2.343 167 V HA -0.192 3.929 4.120 0.000 0.000 0.247 167 V C 2.292 178.148 176.094 -0.396 0.000 1.051 167 V CA 1.319 63.525 62.300 -0.156 0.000 1.036 167 V CB -0.567 31.247 31.823 -0.016 0.000 0.654 167 V HN 0.349 nan 8.190 nan 0.000 0.451 168 L N -0.027 120.948 121.223 -0.414 0.000 2.046 168 L HA -0.207 4.134 4.340 0.000 0.000 0.208 168 L C 2.361 178.490 176.870 -1.236 0.000 1.077 168 L CA 1.771 56.111 54.840 -0.833 0.000 0.747 168 L CB -0.710 40.901 42.059 -0.747 0.000 0.896 168 L HN 0.373 nan 8.230 nan 0.000 0.432 169 N N -0.851 117.433 118.700 -0.694 0.000 2.149 169 N HA -0.160 4.580 4.740 0.000 0.000 0.188 169 N C 1.731 177.074 175.510 -0.278 0.000 1.019 169 N CA 1.709 54.533 53.050 -0.376 0.000 0.857 169 N CB -0.225 38.185 38.487 -0.128 0.000 0.997 169 N HN 0.222 nan 8.380 nan 0.000 0.426 170 T N 0.525 114.887 114.554 -0.320 0.000 2.737 170 T HA -0.003 4.348 4.350 0.000 0.000 0.265 170 T C 1.936 176.417 174.700 -0.365 0.000 1.038 170 T CA 0.745 62.675 62.100 -0.283 0.000 1.144 170 T CB -0.218 68.499 68.868 -0.252 0.000 0.866 170 T HN 0.184 nan 8.240 nan 0.000 0.434 171 I N 0.414 120.666 120.570 -0.531 0.000 2.226 171 I HA -0.150 4.021 4.170 0.000 0.000 0.245 171 I C 2.074 178.153 176.117 -0.062 0.000 1.100 171 I CA 1.191 62.277 61.300 -0.356 0.000 1.374 171 I CB -0.376 37.371 38.000 -0.421 0.000 1.057 171 I HN 0.144 nan 8.210 nan 0.000 0.413 172 F N 1.436 121.293 119.950 -0.155 0.000 2.095 172 F HA -0.196 4.332 4.527 0.000 0.000 0.298 172 F C 2.475 178.200 175.800 -0.124 0.000 1.104 172 F CA 1.274 59.202 58.000 -0.120 0.000 1.232 172 F CB -1.137 37.787 39.000 -0.127 0.000 0.987 172 F HN -0.003 nan 8.300 nan 0.000 0.475 173 K N 0.128 120.551 120.400 0.038 0.000 2.103 173 K HA -0.122 4.198 4.320 0.000 0.000 0.204 173 K C 2.023 178.550 176.600 -0.122 0.000 1.052 173 K CA 1.103 57.367 56.287 -0.037 0.000 0.945 173 K CB -0.121 32.347 32.500 -0.054 0.000 0.722 173 K HN 0.202 nan 8.250 nan 0.000 0.443 174 K N -0.379 119.851 120.400 -0.284 0.000 2.062 174 K HA -0.088 4.232 4.320 0.000 0.000 0.205 174 K C 1.121 177.423 176.600 -0.496 0.000 1.051 174 K CA 1.289 57.246 56.287 -0.550 0.000 0.941 174 K CB 0.131 31.970 32.500 -1.103 0.000 0.719 174 K HN 0.152 nan 8.250 nan 0.000 0.440 175 Y N -1.760 118.588 120.300 0.081 0.000 2.527 175 Y HA 0.270 4.820 4.550 0.000 0.000 0.247 175 Y C 1.602 177.567 175.900 0.108 0.000 1.138 175 Y CA -0.408 57.742 58.100 0.083 0.000 1.228 175 Y CB 0.790 39.207 38.460 -0.071 0.000 1.252 175 Y HN 0.000 nan 8.280 nan 0.000 0.531 176 G N -0.280 108.624 108.800 0.174 0.000 3.233 176 G HA2 0.374 4.334 3.960 0.000 0.000 0.234 176 G HA3 0.374 4.334 3.960 0.000 0.000 0.234 176 G C 0.734 175.670 174.900 0.061 0.000 1.137 176 G CA 0.378 45.538 45.100 0.099 0.000 0.763 176 G HN 0.377 nan 8.290 nan 0.000 0.549 177 G N 0.416 109.266 108.800 0.083 0.000 2.671 177 G HA2 0.340 4.300 3.960 0.000 0.000 0.275 177 G HA3 0.340 4.300 3.960 0.000 0.000 0.275 177 G C 0.903 175.833 174.900 0.050 0.000 1.368 177 G CA 0.020 45.146 45.100 0.043 0.000 1.044 177 G HN 0.237 nan 8.290 nan 0.000 0.543 178 N N -0.659 118.049 118.700 0.013 0.000 2.289 178 N HA -0.103 4.638 4.740 0.000 0.000 0.184 178 N C 1.463 176.948 175.510 -0.042 0.000 1.016 178 N CA 1.779 54.829 53.050 -0.001 0.000 0.872 178 N CB -0.070 38.408 38.487 -0.014 0.000 0.973 178 N HN 0.523 nan 8.380 nan 0.000 0.433 179 E N -0.732 119.410 120.200 -0.097 0.000 2.153 179 E HA -0.146 4.204 4.350 0.000 0.000 0.194 179 E C 0.326 176.663 176.600 -0.439 0.000 0.988 179 E CA 1.122 57.341 56.400 -0.301 0.000 0.811 179 E CB -0.155 29.295 29.700 -0.417 0.000 0.746 179 E HN 0.607 nan 8.360 nan 0.000 0.466 180 Y N -0.775 119.555 120.300 0.051 0.000 2.682 180 Y HA 0.195 4.745 4.550 0.000 0.000 0.251 180 Y C 1.434 177.375 175.900 0.068 0.000 1.172 180 Y CA -0.160 57.980 58.100 0.066 0.000 1.186 180 Y CB 0.313 38.840 38.460 0.113 0.000 1.216 180 Y HN 0.020 nan 8.280 nan 0.000 0.540 181 S N -1.078 114.712 115.700 0.150 0.000 2.481 181 S HA -0.149 4.321 4.470 0.000 0.000 0.231 181 S C 1.364 176.042 174.600 0.129 0.000 0.996 181 S CA 1.195 59.475 58.200 0.133 0.000 0.942 181 S CB -0.200 63.056 63.200 0.093 0.000 0.768 181 S HN 0.550 nan 8.310 nan 0.000 0.520 182 D N 1.010 121.479 120.400 0.114 0.000 2.349 182 D HA 0.049 4.689 4.640 0.000 0.000 0.215 182 D C 1.435 177.811 176.300 0.126 0.000 1.016 182 D CA 0.272 54.336 54.000 0.107 0.000 0.870 182 D CB 0.004 40.848 40.800 0.074 0.000 0.917 182 D HN 0.482 nan 8.370 nan 0.000 0.524 183 V N -0.193 119.813 119.914 0.153 0.000 3.058 183 V HA 0.086 4.206 4.120 0.000 0.000 0.233 183 V C 0.902 177.067 176.094 0.118 0.000 1.255 183 V CA -0.085 62.292 62.300 0.130 0.000 1.267 183 V CB 0.870 32.780 31.823 0.145 0.000 1.049 183 V HN -0.057 nan 8.190 nan 0.000 0.486 184 V N 3.873 123.879 119.914 0.153 0.000 2.427 184 V HA 0.202 4.323 4.120 0.000 0.000 0.268 184 V C 0.793 177.007 176.094 0.199 0.000 1.046 184 V CA 0.433 62.823 62.300 0.149 0.000 0.970 184 V CB 0.772 32.677 31.823 0.138 0.000 1.001 184 V HN 0.567 nan 8.190 nan 0.000 0.476 185 I N 2.039 122.773 120.570 0.273 0.000 3.974 185 I HA 0.754 4.924 4.170 0.000 0.000 0.334 185 I C 0.602 176.979 176.117 0.434 0.000 1.437 185 I CA -0.062 61.446 61.300 0.347 0.000 1.113 185 I CB 0.544 38.709 38.000 0.274 0.000 1.063 185 I HN 0.588 nan 8.210 nan 0.000 0.400 186 G N 1.518 110.499 108.800 0.302 0.000 2.498 186 G HA2 0.518 4.478 3.960 0.000 0.000 0.301 186 G HA3 0.518 4.478 3.960 0.000 0.000 0.301 186 G C -1.621 173.221 174.900 -0.096 0.000 1.577 186 G CA -0.629 44.431 45.100 -0.066 0.000 0.868 186 G HN 0.123 nan 8.290 nan 0.000 0.599 187 I N 1.005 121.472 120.570 -0.171 0.000 2.389 187 I HA 0.349 4.519 4.170 0.000 0.000 0.288 187 I C -0.004 176.005 176.117 -0.180 0.000 0.999 187 I CA -0.611 60.643 61.300 -0.077 0.000 1.129 187 I CB 2.216 40.260 38.000 0.074 0.000 1.288 187 I HN 0.554 nan 8.210 nan 0.000 0.444 188 E N 6.029 126.140 120.200 -0.150 0.000 2.130 188 E HA 0.267 4.617 4.350 0.000 0.000 0.284 188 E C 0.585 177.153 176.600 -0.054 0.000 1.018 188 E CA -0.371 55.920 56.400 -0.180 0.000 0.817 188 E CB 1.031 30.672 29.700 -0.097 0.000 1.078 188 E HN 0.641 nan 8.360 nan 0.000 0.396 189 L N 3.971 125.143 121.223 -0.085 0.000 2.083 189 L HA -0.019 4.321 4.340 0.000 0.000 0.209 189 L C 0.468 177.445 176.870 0.179 0.000 1.083 189 L CA 0.700 55.564 54.840 0.039 0.000 0.752 189 L CB -0.128 41.915 42.059 -0.026 0.000 0.899 189 L HN 0.482 nan 8.230 nan 0.000 0.433 190 L N -0.536 120.775 121.223 0.146 0.000 2.751 190 L HA 0.304 4.644 4.340 0.000 0.000 0.261 190 L C -0.748 176.137 176.870 0.025 0.000 0.927 190 L CA -0.390 54.524 54.840 0.123 0.000 0.968 190 L CB 1.206 43.392 42.059 0.212 0.000 1.432 190 L HN -0.116 nan 8.230 nan 0.000 0.439 191 N N 3.502 122.168 118.700 -0.056 0.000 2.497 191 N HA 0.190 4.930 4.740 0.000 0.000 0.268 191 N C -0.368 174.960 175.510 -0.303 0.000 1.171 191 N CA 0.700 53.636 53.050 -0.189 0.000 0.948 191 N CB 0.440 38.716 38.487 -0.351 0.000 1.069 191 N HN 0.641 nan 8.380 nan 0.000 0.460 192 E N 0.183 119.999 120.200 -0.640 0.000 2.183 192 E HA -0.195 4.155 4.350 0.000 0.000 0.196 192 E C -2.173 174.430 176.600 0.005 0.000 1.364 192 E CA 0.012 56.121 56.400 -0.485 0.000 0.700 192 E CB -1.193 28.451 29.700 -0.093 0.000 1.106 192 E HN 0.581 nan 8.360 nan 0.000 0.347 193 P HA -0.023 nan 4.420 nan 0.000 0.271 193 P C -0.118 177.336 177.300 0.256 0.000 1.220 193 P CA -0.261 62.868 63.100 0.049 0.000 0.768 193 P CB 0.636 32.349 31.700 0.022 0.000 0.848 194 L N 4.601 125.922 121.223 0.163 0.000 2.395 194 L HA 0.257 4.598 4.340 0.000 0.000 0.268 194 L C 1.719 178.676 176.870 0.145 0.000 1.223 194 L CA 0.364 55.307 54.840 0.172 0.000 1.093 194 L CB -0.860 41.167 42.059 -0.054 0.000 1.349 194 L HN 0.571 nan 8.230 nan 0.000 0.427 195 G N 4.443 113.392 108.800 0.249 0.000 2.649 195 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 195 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 195 G C -0.700 174.223 174.900 0.039 0.000 1.189 195 G CA 1.063 46.240 45.100 0.128 0.000 0.777 195 G HN 0.601 nan 8.290 nan 0.000 0.602 196 P HA -0.042 nan 4.420 nan 0.000 0.221 196 P C 1.873 179.142 177.300 -0.052 0.000 1.145 196 P CA 1.701 64.785 63.100 -0.026 0.000 0.795 196 P CB -0.139 31.538 31.700 -0.039 0.000 0.775 197 V N -5.778 114.099 119.914 -0.062 0.000 3.660 197 V HA 0.224 4.344 4.120 0.000 0.000 0.276 197 V C 0.631 176.697 176.094 -0.047 0.000 1.317 197 V CA 0.197 62.437 62.300 -0.101 0.000 1.097 197 V CB -0.717 30.971 31.823 -0.225 0.000 0.863 197 V HN -0.134 nan 8.190 nan 0.000 0.438 198 L N 1.094 122.313 121.223 -0.007 0.000 2.358 198 L HA 0.513 4.853 4.340 0.000 0.000 0.268 198 L C 0.230 177.097 176.870 -0.005 0.000 1.032 198 L CA -0.600 54.248 54.840 0.013 0.000 0.805 198 L CB 0.925 43.017 42.059 0.055 0.000 1.253 198 L HN 0.104 nan 8.230 nan 0.000 0.452 199 N N 1.711 120.404 118.700 -0.011 0.000 2.401 199 N HA 0.066 4.807 4.740 0.000 0.000 0.255 199 N C 0.557 176.061 175.510 -0.008 0.000 1.110 199 N CA -0.198 52.843 53.050 -0.016 0.000 0.949 199 N CB 1.084 39.555 38.487 -0.027 0.000 1.110 199 N HN 0.560 nan 8.380 nan 0.000 0.490 200 M N 1.806 121.403 119.600 -0.004 0.000 2.229 200 M HA -0.093 4.387 4.480 0.000 0.000 0.264 200 M C 0.820 177.121 176.300 0.002 0.000 1.063 200 M CA 1.005 56.306 55.300 0.002 0.000 1.114 200 M CB -0.519 32.081 32.600 -0.000 0.000 1.387 200 M HN 0.483 nan 8.290 nan 0.000 0.420 201 D N 0.463 120.865 120.400 0.005 0.000 2.117 201 D HA -0.125 4.516 4.640 0.000 0.000 0.198 201 D C 1.964 178.281 176.300 0.027 0.000 0.982 201 D CA 1.145 55.155 54.000 0.016 0.000 0.828 201 D CB -0.080 40.730 40.800 0.016 0.000 0.967 201 D HN 0.387 nan 8.370 nan 0.000 0.464 202 K N 0.088 120.493 120.400 0.009 0.000 2.155 202 K HA -0.062 4.259 4.320 0.000 0.000 0.203 202 K C 2.048 178.663 176.600 0.026 0.000 1.052 202 K CA 0.155 56.447 56.287 0.007 0.000 0.948 202 K CB -0.022 32.453 32.500 -0.041 0.000 0.728 202 K HN 0.007 nan 8.250 nan 0.000 0.448 203 L N 1.975 123.193 121.223 -0.008 0.000 2.056 203 L HA -0.148 4.192 4.340 0.000 0.000 0.207 203 L C 1.745 178.527 176.870 -0.146 0.000 1.078 203 L CA 1.811 56.606 54.840 -0.076 0.000 0.749 203 L CB -0.159 41.827 42.059 -0.122 0.000 0.901 203 L HN -0.039 nan 8.230 nan 0.000 0.433 204 K N -1.015 119.363 120.400 -0.036 0.000 2.097 204 K HA -0.234 4.086 4.320 0.000 0.000 0.206 204 K C 2.158 178.943 176.600 0.307 0.000 1.049 204 K CA 1.499 57.829 56.287 0.071 0.000 0.933 204 K CB -0.164 32.314 32.500 -0.038 0.000 0.717 204 K HN 0.281 nan 8.250 nan 0.000 0.442 205 Q N 0.485 120.415 119.800 0.216 0.000 2.119 205 Q HA -0.151 4.189 4.340 0.000 0.000 0.201 205 Q C 1.737 177.893 176.000 0.260 0.000 0.972 205 Q CA 1.397 57.335 55.803 0.226 0.000 0.847 205 Q CB -0.289 28.539 28.738 0.149 0.000 0.903 205 Q HN 0.326 nan 8.270 nan 0.000 0.433 206 F N -0.357 119.659 119.950 0.110 0.000 2.102 206 F HA -0.182 4.345 4.527 0.000 0.000 0.298 206 F C 1.391 177.383 175.800 0.319 0.000 1.105 206 F CA 1.261 59.353 58.000 0.154 0.000 1.239 206 F CB -0.382 38.687 39.000 0.115 0.000 0.991 206 F HN 0.091 nan 8.300 nan 0.000 0.474 207 F N 0.179 120.180 119.950 0.085 0.000 2.134 207 F HA -0.157 4.370 4.527 0.000 0.000 0.299 207 F C 2.284 178.115 175.800 0.052 0.000 1.097 207 F CA 1.053 59.057 58.000 0.006 0.000 1.264 207 F CB -1.552 37.613 39.000 0.274 0.000 1.001 207 F HN 0.091 nan 8.300 nan 0.000 0.479 208 L N 0.390 121.841 121.223 0.380 0.000 2.046 208 L HA -0.200 4.140 4.340 0.000 0.000 0.208 208 L C 2.002 178.957 176.870 0.142 0.000 1.077 208 L CA 1.852 56.813 54.840 0.201 0.000 0.747 208 L CB -1.016 41.168 42.059 0.208 0.000 0.896 208 L HN -0.031 nan 8.230 nan 0.000 0.432 209 D N -0.669 119.797 120.400 0.111 0.000 2.117 209 D HA -0.139 4.502 4.640 0.000 0.000 0.197 209 D C 2.096 178.420 176.300 0.039 0.000 0.987 209 D CA 1.427 55.469 54.000 0.070 0.000 0.829 209 D CB -0.521 40.327 40.800 0.080 0.000 0.961 209 D HN 0.481 nan 8.370 nan 0.000 0.460 210 G N -0.299 108.483 108.800 -0.029 0.000 2.421 210 G HA2 -0.313 3.648 3.960 0.000 0.000 0.216 210 G HA3 -0.313 3.648 3.960 0.000 0.000 0.216 210 G C 1.616 176.502 174.900 -0.024 0.000 1.171 210 G CA 0.797 45.924 45.100 0.045 0.000 0.775 210 G HN 0.312 nan 8.290 nan 0.000 0.543 211 Y N 2.113 122.320 120.300 -0.156 0.000 2.053 211 Y HA -0.221 4.329 4.550 0.000 0.000 0.277 211 Y C 2.746 178.500 175.900 -0.244 0.000 1.159 211 Y CA 2.331 60.278 58.100 -0.256 0.000 1.125 211 Y CB -0.270 38.043 38.460 -0.245 0.000 0.969 211 Y HN 0.137 nan 8.280 nan 0.000 0.492 212 N N -0.356 118.302 118.700 -0.069 0.000 2.120 212 N HA -0.197 4.543 4.740 0.000 0.000 0.188 212 N C 2.179 177.581 175.510 -0.180 0.000 1.024 212 N CA 1.426 54.412 53.050 -0.107 0.000 0.852 212 N CB -0.791 37.724 38.487 0.046 0.000 1.003 212 N HN 0.409 nan 8.380 nan 0.000 0.424 213 S N 0.710 116.349 115.700 -0.101 0.000 2.370 213 S HA -0.095 4.375 4.470 0.000 0.000 0.226 213 S C 1.865 176.354 174.600 -0.184 0.000 1.033 213 S CA 0.753 58.934 58.200 -0.032 0.000 1.011 213 S CB -0.290 63.012 63.200 0.170 0.000 0.852 213 S HN 0.237 nan 8.310 nan 0.000 0.457 214 L N 2.057 122.934 121.223 -0.578 0.000 2.027 214 L HA 0.085 4.425 4.340 0.000 0.000 0.206 214 L C 2.474 179.006 176.870 -0.564 0.000 1.074 214 L CA 1.746 56.017 54.840 -0.950 0.000 0.745 214 L CB -0.739 40.417 42.059 -1.506 0.000 0.898 214 L HN 0.165 nan 8.230 nan 0.000 0.433 215 R N -0.364 119.781 120.500 -0.591 0.000 2.115 215 R HA -0.115 4.225 4.340 0.000 0.000 0.230 215 R C 2.165 178.331 176.300 -0.222 0.000 1.111 215 R CA 1.357 57.191 56.100 -0.443 0.000 0.976 215 R CB -0.555 29.407 30.300 -0.563 0.000 0.870 215 R HN 0.612 nan 8.270 nan 0.000 0.445 216 Q N -0.226 119.461 119.800 -0.187 0.000 2.291 216 Q HA -0.077 4.263 4.340 0.000 0.000 0.205 216 Q C 1.636 177.595 176.000 -0.070 0.000 0.970 216 Q CA 1.682 57.431 55.803 -0.090 0.000 0.876 216 Q CB 0.006 28.708 28.738 -0.059 0.000 0.935 216 Q HN 0.442 nan 8.270 nan 0.000 0.455 217 T N -3.856 110.641 114.554 -0.095 0.000 3.118 217 T HA 0.136 4.486 4.350 0.000 0.000 0.260 217 T C 1.379 176.047 174.700 -0.053 0.000 1.139 217 T CA 0.614 62.678 62.100 -0.061 0.000 1.085 217 T CB 0.244 69.080 68.868 -0.054 0.000 0.934 217 T HN 0.413 nan 8.240 nan 0.000 0.518 218 G N 0.662 109.425 108.800 -0.061 0.000 2.157 218 G HA2 -0.251 3.710 3.960 0.000 0.000 0.248 218 G HA3 -0.251 3.710 3.960 0.000 0.000 0.248 218 G C 0.167 175.048 174.900 -0.032 0.000 0.979 218 G CA 0.224 45.307 45.100 -0.028 0.000 0.650 218 G HN 0.932 nan 8.290 nan 0.000 0.529 219 S N -0.338 115.304 115.700 -0.097 0.000 2.548 219 S HA 0.467 4.937 4.470 0.000 0.000 0.277 219 S C 1.555 176.082 174.600 -0.120 0.000 1.315 219 S CA 0.390 58.523 58.200 -0.111 0.000 1.050 219 S CB 1.431 64.515 63.200 -0.194 0.000 0.918 219 S HN 1.566 nan 8.310 nan 0.000 0.497 220 V N 2.317 122.213 119.914 -0.030 0.000 3.483 220 V HA 0.332 4.452 4.120 0.000 0.000 0.301 220 V C 0.597 176.654 176.094 -0.061 0.000 1.389 220 V CA -0.266 62.052 62.300 0.029 0.000 1.101 220 V CB -0.713 31.277 31.823 0.280 0.000 0.971 220 V HN 0.738 nan 8.190 nan 0.000 0.434 221 T N 4.329 118.821 114.554 -0.102 0.000 2.902 221 T HA 0.250 4.600 4.350 0.000 0.000 0.301 221 T C -2.339 172.271 174.700 -0.150 0.000 1.012 221 T CA -0.039 62.023 62.100 -0.064 0.000 1.151 221 T CB 0.680 69.510 68.868 -0.063 0.000 0.946 221 T HN 0.362 nan 8.240 nan 0.000 0.542 222 P HA 0.128 nan 4.420 nan 0.000 0.265 222 P C -0.693 176.468 177.300 -0.231 0.000 1.193 222 P CA -0.271 62.763 63.100 -0.111 0.000 0.765 222 P CB 0.384 32.085 31.700 0.001 0.000 0.823 223 V N 5.471 125.220 119.914 -0.275 0.000 2.432 223 V HA 0.196 4.316 4.120 0.000 0.000 0.275 223 V C 0.384 176.234 176.094 -0.405 0.000 1.043 223 V CA -0.284 61.828 62.300 -0.314 0.000 0.925 223 V CB 0.657 32.338 31.823 -0.235 0.000 0.985 223 V HN 0.350 nan 8.190 nan 0.000 0.466 224 I N 6.623 126.888 120.570 -0.508 0.000 2.339 224 I HA 0.456 4.626 4.170 0.000 0.000 0.290 224 I C -0.003 175.758 176.117 -0.593 0.000 0.994 224 I CA -0.549 60.361 61.300 -0.651 0.000 1.191 224 I CB 1.301 38.672 38.000 -1.048 0.000 1.343 224 I HN 0.577 nan 8.210 nan 0.000 0.458 225 I N 3.105 123.273 120.570 -0.669 0.000 2.354 225 I HA 0.455 4.625 4.170 0.000 0.000 0.292 225 I C 0.318 176.010 176.117 -0.708 0.000 0.989 225 I CA -0.551 60.220 61.300 -0.881 0.000 1.188 225 I CB 1.562 38.809 38.000 -1.254 0.000 1.342 225 I HN 0.507 nan 8.210 nan 0.000 0.457 226 H N 5.798 124.512 119.070 -0.593 0.000 2.707 226 H HA 0.032 4.589 4.556 0.000 0.000 0.359 226 H C 0.126 175.149 175.328 -0.509 0.000 1.113 226 H CA 0.342 56.096 56.048 -0.490 0.000 1.422 226 H CB 1.576 31.109 29.762 -0.381 0.000 1.443 226 H HN 0.933 nan 8.280 nan 0.000 0.591 227 D N 2.877 122.495 120.400 -1.302 0.000 2.378 227 D HA -0.026 4.614 4.640 0.000 0.000 0.227 227 D C 1.093 177.346 176.300 -0.078 0.000 1.012 227 D CA 0.629 54.280 54.000 -0.583 0.000 0.905 227 D CB -0.352 40.271 40.800 -0.295 0.000 0.895 227 D HN 0.678 nan 8.370 nan 0.000 0.532 228 A N -0.796 121.888 122.820 -0.227 0.000 2.832 228 A HA -0.229 4.091 4.320 0.000 0.000 0.280 228 A C 0.809 178.510 177.584 0.193 0.000 1.464 228 A CA 0.756 52.883 52.037 0.150 0.000 0.804 228 A CB -2.787 16.423 19.000 0.351 0.000 1.020 228 A HN 0.504 nan 8.150 nan 0.000 0.563 229 F N -3.615 116.389 119.950 0.089 0.000 3.018 229 F HA -0.246 4.282 4.527 0.000 0.000 0.287 229 F C 0.899 176.688 175.800 -0.018 0.000 0.813 229 F CA 1.347 59.383 58.000 0.061 0.000 1.209 229 F CB -2.003 37.069 39.000 0.118 0.000 1.321 229 F HN 0.627 nan 8.300 nan 0.000 0.477 230 Q N 0.647 120.467 119.800 0.033 0.000 2.317 230 Q HA 0.602 4.943 4.340 0.000 0.000 0.229 230 Q C 0.670 176.649 176.000 -0.035 0.000 0.984 230 Q CA -0.256 55.468 55.803 -0.133 0.000 0.911 230 Q CB 1.289 29.706 28.738 -0.536 0.000 1.217 230 Q HN 0.253 nan 8.270 nan 0.000 0.501 231 V N -1.224 118.687 119.914 -0.006 0.000 2.872 231 V HA 0.110 4.230 4.120 0.000 0.000 0.307 231 V C 0.250 176.439 176.094 0.158 0.000 1.072 231 V CA -0.581 61.767 62.300 0.081 0.000 1.148 231 V CB -0.376 31.532 31.823 0.141 0.000 0.954 231 V HN 0.458 nan 8.190 nan 0.000 0.490 232 F N 3.320 123.382 119.950 0.187 0.000 2.635 232 F HA 0.425 4.952 4.527 0.000 0.000 0.379 232 F C 1.717 177.651 175.800 0.224 0.000 1.094 232 F CA 1.847 59.964 58.000 0.195 0.000 1.300 232 F CB -0.101 38.993 39.000 0.158 0.000 1.035 232 F HN 1.150 nan 8.300 nan 0.000 0.581 233 G N 2.454 111.553 108.800 0.499 0.000 2.205 233 G HA2 -0.425 3.535 3.960 0.000 0.000 0.261 233 G HA3 -0.425 3.535 3.960 0.000 0.000 0.261 233 G C 0.988 176.043 174.900 0.258 0.000 0.980 233 G CA 0.440 45.748 45.100 0.346 0.000 0.632 233 G HN 0.764 nan 8.290 nan 0.000 0.533 234 Y N -0.023 120.334 120.300 0.096 0.000 2.256 234 Y HA -0.010 4.540 4.550 0.000 0.000 0.288 234 Y C 2.188 177.935 175.900 -0.255 0.000 1.155 234 Y CA 2.483 60.483 58.100 -0.167 0.000 1.203 234 Y CB -0.130 38.106 38.460 -0.374 0.000 0.980 234 Y HN 0.394 nan 8.280 nan 0.000 0.530 235 W N 0.111 121.570 121.300 0.266 0.000 3.353 235 W HA 0.122 4.782 4.660 0.000 0.000 0.304 235 W C 1.617 178.315 176.519 0.299 0.000 1.273 235 W CA -0.158 57.333 57.345 0.243 0.000 1.773 235 W CB -0.222 29.391 29.460 0.255 0.000 1.095 235 W HN -0.047 nan 8.180 nan 0.000 0.676 236 N N 1.410 120.311 118.700 0.335 0.000 2.149 236 N HA -0.185 4.555 4.740 0.000 0.000 0.188 236 N C 1.304 176.882 175.510 0.113 0.000 1.019 236 N CA 1.600 54.768 53.050 0.197 0.000 0.857 236 N CB -0.580 37.971 38.487 0.106 0.000 0.997 236 N HN 0.306 nan 8.380 nan 0.000 0.426 237 N N -0.506 118.267 118.700 0.122 0.000 2.268 237 N HA -0.030 4.710 4.740 0.000 0.000 0.204 237 N C -0.626 175.007 175.510 0.205 0.000 1.124 237 N CA -0.235 52.869 53.050 0.090 0.000 0.838 237 N CB -0.378 38.119 38.487 0.016 0.000 0.994 237 N HN 0.072 nan 8.380 nan 0.000 0.489 238 F N 1.274 121.329 119.950 0.176 0.000 2.495 238 F HA 0.459 4.986 4.527 0.000 0.000 0.327 238 F C 0.273 176.195 175.800 0.204 0.000 1.103 238 F CA -1.366 56.757 58.000 0.205 0.000 0.949 238 F CB 0.934 40.164 39.000 0.384 0.000 1.142 238 F HN -0.039 nan 8.300 nan 0.000 0.457 239 L N 4.086 124.955 121.223 -0.590 0.000 3.746 239 L HA -0.211 4.129 4.340 0.000 0.000 0.542 239 L C -0.299 176.477 176.870 -0.156 0.000 1.268 239 L CA 0.749 55.258 54.840 -0.552 0.000 0.818 239 L CB -1.820 39.821 42.059 -0.697 0.000 1.472 239 L HN 0.831 nan 8.230 nan 0.000 0.843 240 T N -4.172 110.292 114.554 -0.150 0.000 2.925 240 T HA 0.561 4.911 4.350 0.000 0.000 0.285 240 T C 1.133 175.776 174.700 -0.095 0.000 1.021 240 T CA -0.513 61.524 62.100 -0.104 0.000 1.042 240 T CB 2.427 71.235 68.868 -0.099 0.000 1.037 240 T HN -0.054 nan 8.240 nan 0.000 0.481 241 V N 2.101 121.964 119.914 -0.085 0.000 2.380 241 V HA -0.178 3.942 4.120 0.000 0.000 0.251 241 V C 3.056 179.126 176.094 -0.040 0.000 1.063 241 V CA 2.500 64.775 62.300 -0.042 0.000 1.055 241 V CB -1.500 30.281 31.823 -0.071 0.000 0.657 241 V HN 1.101 nan 8.190 nan 0.000 0.455 242 A N -0.218 122.567 122.820 -0.057 0.000 1.948 242 A HA -0.272 4.049 4.320 0.000 0.000 0.220 242 A C 1.940 179.504 177.584 -0.034 0.000 1.177 242 A CA 2.083 54.094 52.037 -0.044 0.000 0.636 242 A CB -0.399 18.574 19.000 -0.046 0.000 0.815 242 A HN 0.691 nan 8.150 nan 0.000 0.449 243 E N -1.521 118.653 120.200 -0.043 0.000 2.419 243 E HA 0.358 4.708 4.350 0.000 0.000 0.190 243 E C 0.865 177.456 176.600 -0.015 0.000 1.040 243 E CA 0.169 56.546 56.400 -0.038 0.000 0.900 243 E CB -0.058 29.601 29.700 -0.069 0.000 1.054 243 E HN 0.718 nan 8.360 nan 0.000 0.462 244 G N 1.821 110.631 108.800 0.017 0.000 2.160 244 G HA2 -0.335 3.625 3.960 0.000 0.000 0.251 244 G HA3 -0.335 3.625 3.960 0.000 0.000 0.251 244 G C -0.048 174.986 174.900 0.224 0.000 1.008 244 G CA 0.060 45.220 45.100 0.099 0.000 0.724 244 G HN 0.297 nan 8.290 nan 0.000 0.514 245 Q N -0.108 119.734 119.800 0.071 0.000 2.307 245 Q HA 0.641 4.981 4.340 0.000 0.000 0.262 245 Q C 0.176 176.197 176.000 0.034 0.000 0.961 245 Q CA -0.773 54.961 55.803 -0.114 0.000 0.882 245 Q CB 1.484 29.866 28.738 -0.593 0.000 1.264 245 Q HN 0.593 nan 8.270 nan 0.000 0.446 246 W N 1.202 122.502 121.300 0.001 0.000 3.118 246 W HA 0.479 5.139 4.660 0.000 0.000 0.328 246 W C -0.945 175.631 176.519 0.096 0.000 1.239 246 W CA -1.146 56.202 57.345 0.005 0.000 1.176 246 W CB 0.551 30.021 29.460 0.017 0.000 1.433 246 W HN 0.617 nan 8.180 nan 0.000 0.562 247 N N 0.590 119.390 118.700 0.166 0.000 2.699 247 N HA -0.147 4.593 4.740 0.000 0.000 0.257 247 N C -1.401 174.092 175.510 -0.027 0.000 1.077 247 N CA 0.678 53.819 53.050 0.152 0.000 0.702 247 N CB -1.314 37.186 38.487 0.022 0.000 0.886 247 N HN 0.408 nan 8.380 nan 0.000 0.549 248 V N 0.387 120.279 119.914 -0.037 0.000 2.656 248 V HA 0.706 4.827 4.120 0.000 0.000 0.307 248 V C 0.254 176.271 176.094 -0.128 0.000 1.051 248 V CA -0.756 61.441 62.300 -0.170 0.000 0.893 248 V CB 2.489 34.152 31.823 -0.267 0.000 0.999 248 V HN 0.010 nan 8.190 nan 0.000 0.426 249 V N 4.654 124.415 119.914 -0.255 0.000 2.709 249 V HA 0.527 4.647 4.120 0.000 0.000 0.308 249 V C -0.426 175.467 176.094 -0.336 0.000 1.062 249 V CA -0.724 61.458 62.300 -0.197 0.000 0.901 249 V CB 2.323 33.990 31.823 -0.259 0.000 1.003 249 V HN 0.590 nan 8.190 nan 0.000 0.425 250 V N 2.676 122.436 119.914 -0.257 0.000 2.439 250 V HA 0.400 4.520 4.120 0.000 0.000 0.282 250 V C -0.399 175.474 176.094 -0.368 0.000 1.039 250 V CA -0.359 61.692 62.300 -0.414 0.000 0.913 250 V CB 1.776 33.368 31.823 -0.385 0.000 0.983 250 V HN 0.955 nan 8.190 nan 0.000 0.460 251 D N 3.017 123.161 120.400 -0.427 0.000 2.373 251 D HA 0.257 4.897 4.640 0.000 0.000 0.227 251 D C -0.457 175.591 176.300 -0.420 0.000 1.091 251 D CA -0.279 53.608 54.000 -0.187 0.000 0.840 251 D CB 0.448 41.276 40.800 0.047 0.000 1.060 251 D HN 0.522 nan 8.370 nan 0.000 0.502 252 H N 3.002 121.995 119.070 -0.127 0.000 2.467 252 H HA 0.300 4.856 4.556 0.000 0.000 0.326 252 H C -0.167 174.985 175.328 -0.292 0.000 1.094 252 H CA -0.232 55.592 56.048 -0.373 0.000 1.253 252 H CB 0.833 30.387 29.762 -0.348 0.000 1.439 252 H HN 0.514 nan 8.280 nan 0.000 0.479 253 H N 2.627 121.475 119.070 -0.372 0.000 2.457 253 H HA 0.294 4.850 4.556 0.000 0.000 0.335 253 H C -0.208 174.720 175.328 -0.667 0.000 1.115 253 H CA -0.691 55.136 56.048 -0.368 0.000 1.219 253 H CB 1.382 31.122 29.762 -0.037 0.000 1.471 253 H HN 0.524 nan 8.280 nan 0.000 0.491 254 H N 3.296 122.113 119.070 -0.421 0.000 2.823 254 H HA 0.196 4.752 4.556 0.000 0.000 0.332 254 H C -1.192 173.859 175.328 -0.462 0.000 0.980 254 H CA -0.413 55.245 56.048 -0.650 0.000 1.286 254 H CB 0.731 29.706 29.762 -1.311 0.000 1.541 254 H HN 0.617 nan 8.280 nan 0.000 0.521 255 Y N 0.347 120.855 120.300 0.347 0.000 2.581 255 Y HA 0.252 4.802 4.550 0.000 0.000 0.345 255 Y C 0.584 176.842 175.900 0.598 0.000 1.036 255 Y CA -0.763 57.631 58.100 0.490 0.000 1.042 255 Y CB 1.954 40.644 38.460 0.383 0.000 1.289 255 Y HN 0.431 nan 8.280 nan 0.000 0.471 256 Q N 1.365 121.620 119.800 0.757 0.000 2.217 256 Q HA 0.273 4.613 4.340 0.000 0.000 0.340 256 Q C 0.036 176.288 176.000 0.420 0.000 0.893 256 Q CA -0.056 56.101 55.803 0.590 0.000 1.142 256 Q CB 0.930 30.044 28.738 0.627 0.000 1.288 256 Q HN 0.613 nan 8.270 nan 0.000 0.426 257 V N -2.677 117.463 119.914 0.376 0.000 3.330 257 V HA 0.158 4.278 4.120 0.000 0.000 0.309 257 V C 1.097 177.310 176.094 0.198 0.000 1.481 257 V CA -0.272 62.184 62.300 0.261 0.000 1.068 257 V CB 0.137 32.106 31.823 0.243 0.000 0.935 257 V HN 0.365 nan 8.190 nan 0.000 0.453 258 I N 0.890 121.583 120.570 0.204 0.000 3.728 258 I HA 0.408 4.578 4.170 0.000 0.000 0.307 258 I C 0.506 176.699 176.117 0.127 0.000 1.276 258 I CA 0.756 62.135 61.300 0.133 0.000 1.285 258 I CB -0.474 37.589 38.000 0.106 0.000 1.038 258 I HN 0.549 nan 8.210 nan 0.000 0.445 259 S N -0.803 114.984 115.700 0.144 0.000 2.627 259 S HA 0.697 5.167 4.470 0.000 0.000 0.283 259 S C 0.965 175.631 174.600 0.111 0.000 1.127 259 S CA -0.153 58.114 58.200 0.112 0.000 0.863 259 S CB 1.158 64.418 63.200 0.100 0.000 1.121 259 S HN 0.215 nan 8.310 nan 0.000 0.479 260 G N 0.741 109.587 108.800 0.077 0.000 2.422 260 G HA2 0.052 4.012 3.960 0.000 0.000 0.218 260 G HA3 0.052 4.012 3.960 0.000 0.000 0.218 260 G C 1.311 176.243 174.900 0.053 0.000 1.146 260 G CA 0.797 45.933 45.100 0.061 0.000 0.769 260 G HN 1.183 nan 8.290 nan 0.000 0.547 261 G N 0.573 109.403 108.800 0.050 0.000 2.442 261 G HA2 -0.153 3.807 3.960 0.000 0.000 0.219 261 G HA3 -0.153 3.807 3.960 0.000 0.000 0.219 261 G C 1.635 176.561 174.900 0.042 0.000 1.141 261 G CA 1.135 46.258 45.100 0.038 0.000 0.763 261 G HN 0.536 nan 8.290 nan 0.000 0.554 262 E N -0.134 120.120 120.200 0.090 0.000 2.072 262 E HA 0.048 4.399 4.350 0.000 0.000 0.190 262 E C 2.563 179.247 176.600 0.141 0.000 0.982 262 E CA 0.289 56.761 56.400 0.120 0.000 0.803 262 E CB -0.142 29.689 29.700 0.217 0.000 0.755 262 E HN 0.369 nan 8.360 nan 0.000 0.453 263 L N 0.668 121.992 121.223 0.168 0.000 2.141 263 L HA -0.122 4.218 4.340 0.000 0.000 0.209 263 L C 2.172 179.142 176.870 0.167 0.000 1.094 263 L CA 0.763 55.737 54.840 0.224 0.000 0.763 263 L CB -0.066 42.134 42.059 0.236 0.000 0.908 263 L HN 0.027 nan 8.230 nan 0.000 0.437 264 S N -1.032 114.702 115.700 0.055 0.000 2.562 264 S HA 0.059 4.529 4.470 0.000 0.000 0.221 264 S C 0.726 175.300 174.600 -0.044 0.000 0.975 264 S CA -0.016 58.182 58.200 -0.003 0.000 0.918 264 S CB -0.172 63.012 63.200 -0.026 0.000 0.772 264 S HN 0.297 nan 8.310 nan 0.000 0.531 265 R N 3.294 123.715 120.500 -0.131 0.000 2.585 265 R HA 0.071 4.411 4.340 0.000 0.000 0.275 265 R C 0.327 176.503 176.300 -0.207 0.000 1.018 265 R CA -0.196 55.730 56.100 -0.290 0.000 1.072 265 R CB 0.089 29.994 30.300 -0.659 0.000 0.953 265 R HN 0.400 nan 8.270 nan 0.000 0.419 266 N N 1.878 120.498 118.700 -0.134 0.000 2.354 266 N HA -0.074 4.666 4.740 0.000 0.000 0.246 266 N C 0.759 176.266 175.510 -0.004 0.000 1.285 266 N CA -0.334 52.688 53.050 -0.046 0.000 0.925 266 N CB 0.390 38.848 38.487 -0.048 0.000 1.174 266 N HN 0.539 nan 8.380 nan 0.000 0.478 267 I N -0.051 120.534 120.570 0.025 0.000 2.286 267 I HA -0.225 3.945 4.170 0.000 0.000 0.248 267 I C 1.275 177.372 176.117 -0.034 0.000 1.115 267 I CA 1.410 62.715 61.300 0.008 0.000 1.392 267 I CB -0.684 37.262 38.000 -0.091 0.000 1.065 267 I HN 0.511 nan 8.210 nan 0.000 0.418 268 N N 0.790 119.455 118.700 -0.058 0.000 2.166 268 N HA -0.165 4.576 4.740 0.000 0.000 0.186 268 N C 1.460 176.923 175.510 -0.079 0.000 1.019 268 N CA 1.559 54.568 53.050 -0.069 0.000 0.856 268 N CB -0.449 38.000 38.487 -0.064 0.000 0.993 268 N HN 0.411 nan 8.380 nan 0.000 0.426 269 D N -0.108 120.230 120.400 -0.103 0.000 2.183 269 D HA -0.075 4.566 4.640 0.000 0.000 0.203 269 D C 1.777 177.975 176.300 -0.169 0.000 0.969 269 D CA 0.734 54.649 54.000 -0.141 0.000 0.842 269 D CB -0.295 40.402 40.800 -0.172 0.000 0.957 269 D HN 0.378 nan 8.370 nan 0.000 0.484 270 H N 0.252 119.236 119.070 -0.144 0.000 2.352 270 H HA -0.050 4.506 4.556 0.000 0.000 0.299 270 H C 2.356 177.597 175.328 -0.144 0.000 1.097 270 H CA 0.804 56.741 56.048 -0.184 0.000 1.311 270 H CB -0.130 29.418 29.762 -0.357 0.000 1.377 270 H HN 0.218 nan 8.280 nan 0.000 0.504 271 I N 0.137 120.709 120.570 0.003 0.000 2.252 271 I HA -0.222 3.948 4.170 0.000 0.000 0.245 271 I C 2.543 178.582 176.117 -0.131 0.000 1.102 271 I CA 0.788 62.059 61.300 -0.048 0.000 1.385 271 I CB -0.151 37.807 38.000 -0.070 0.000 1.064 271 I HN 0.056 nan 8.210 nan 0.000 0.414 272 S N 0.281 115.908 115.700 -0.122 0.000 2.370 272 S HA -0.165 4.305 4.470 0.000 0.000 0.226 272 S C 2.120 176.614 174.600 -0.177 0.000 1.033 272 S CA 1.376 59.502 58.200 -0.123 0.000 1.011 272 S CB -0.326 62.818 63.200 -0.094 0.000 0.852 272 S HN 0.224 nan 8.310 nan 0.000 0.457 273 V N 1.936 121.705 119.914 -0.243 0.000 2.332 273 V HA -0.234 3.886 4.120 0.000 0.000 0.248 273 V C 2.628 178.170 176.094 -0.921 0.000 1.055 273 V CA 1.754 63.802 62.300 -0.421 0.000 1.038 273 V CB -1.241 30.382 31.823 -0.334 0.000 0.651 273 V HN 0.550 nan 8.190 nan 0.000 0.450 274 A N -0.912 121.388 122.820 -0.867 0.000 1.877 274 A HA -0.271 4.049 4.320 0.000 0.000 0.216 274 A C 2.376 179.722 177.584 -0.396 0.000 1.186 274 A CA 2.294 53.793 52.037 -0.897 0.000 0.620 274 A CB -1.188 17.545 19.000 -0.444 0.000 0.822 274 A HN 0.599 nan 8.150 nan 0.000 0.443 275 c N -0.825 117.622 118.600 -0.254 0.000 2.413 275 c HA -0.108 4.463 4.570 0.000 0.000 0.276 275 c C 2.668 176.818 174.090 0.099 0.000 1.248 275 c CA 1.392 57.656 56.329 -0.108 0.000 1.742 275 c CB -1.707 40.690 42.510 -0.188 0.000 2.017 275 c HN 0.807 nan 8.230 nan 0.000 0.481 276 N N -0.362 118.386 118.700 0.079 0.000 2.223 276 N HA -0.128 4.612 4.740 0.000 0.000 0.185 276 N C 1.639 177.302 175.510 0.254 0.000 1.016 276 N CA 1.274 54.469 53.050 0.241 0.000 0.863 276 N CB -0.195 38.363 38.487 0.118 0.000 0.983 276 N HN 0.547 nan 8.380 nan 0.000 0.429 277 W N 0.653 122.022 121.300 0.116 0.000 2.325 277 W HA 0.052 4.712 4.660 0.000 0.000 0.299 277 W C 2.354 178.861 176.519 -0.020 0.000 1.215 277 W CA 1.213 58.593 57.345 0.058 0.000 1.244 277 W CB -1.418 28.001 29.460 -0.068 0.000 1.140 277 W HN 0.195 nan 8.180 nan 0.000 0.523 278 G N -0.951 107.994 108.800 0.242 0.000 2.414 278 G HA2 -0.235 3.725 3.960 0.000 0.000 0.215 278 G HA3 -0.235 3.725 3.960 0.000 0.000 0.215 278 G C 1.425 176.365 174.900 0.066 0.000 1.188 278 G CA 0.797 45.916 45.100 0.032 0.000 0.783 278 G HN 0.252 nan 8.290 nan 0.000 0.537 279 W N 1.160 122.601 121.300 0.235 0.000 2.338 279 W HA -0.018 4.642 4.660 0.000 0.000 0.304 279 W C 2.366 178.900 176.519 0.024 0.000 1.212 279 W CA 0.786 58.255 57.345 0.207 0.000 1.264 279 W CB 0.030 29.593 29.460 0.172 0.000 1.142 279 W HN 0.126 nan 8.180 nan 0.000 0.512 280 D N -0.323 120.118 120.400 0.067 0.000 2.149 280 D HA -0.081 4.559 4.640 0.000 0.000 0.201 280 D C 2.228 178.221 176.300 -0.511 0.000 0.972 280 D CA 1.600 55.427 54.000 -0.289 0.000 0.835 280 D CB -0.890 39.569 40.800 -0.569 0.000 0.966 280 D HN 0.085 nan 8.370 nan 0.000 0.476 281 A N 0.922 123.375 122.820 -0.611 0.000 1.940 281 A HA -0.215 4.106 4.320 0.000 0.000 0.219 281 A C 2.074 179.673 177.584 0.027 0.000 1.176 281 A CA 1.733 53.669 52.037 -0.167 0.000 0.631 281 A CB -0.386 18.689 19.000 0.126 0.000 0.814 281 A HN 0.059 nan 8.150 nan 0.000 0.446 282 K N 0.418 120.815 120.400 -0.006 0.000 2.211 282 K HA -0.094 4.226 4.320 0.000 0.000 0.204 282 K C 1.689 178.309 176.600 0.034 0.000 1.047 282 K CA 1.689 57.950 56.287 -0.043 0.000 0.935 282 K CB -0.207 32.219 32.500 -0.123 0.000 0.728 282 K HN 0.542 nan 8.250 nan 0.000 0.452 283 K N 0.539 120.981 120.400 0.071 0.000 2.365 283 K HA -0.017 4.303 4.320 0.000 0.000 0.199 283 K C 0.009 176.671 176.600 0.102 0.000 1.045 283 K CA 0.436 56.776 56.287 0.089 0.000 0.962 283 K CB 0.094 32.653 32.500 0.098 0.000 0.759 283 K HN 0.292 nan 8.250 nan 0.000 0.469 284 E N 0.557 120.840 120.200 0.138 0.000 2.392 284 E HA -0.008 4.343 4.350 0.000 0.000 0.259 284 E C 0.794 177.467 176.600 0.121 0.000 1.108 284 E CA -0.043 56.471 56.400 0.191 0.000 0.916 284 E CB 1.122 31.018 29.700 0.326 0.000 0.989 284 E HN 0.097 nan 8.360 nan 0.000 0.432 285 S N 1.176 116.919 115.700 0.073 0.000 2.524 285 S HA 0.001 4.471 4.470 0.000 0.000 0.216 285 S C 0.575 175.070 174.600 -0.175 0.000 0.987 285 S CA 0.038 58.196 58.200 -0.070 0.000 0.909 285 S CB 0.110 63.225 63.200 -0.141 0.000 0.781 285 S HN 0.427 nan 8.310 nan 0.000 0.521 286 H N 0.164 119.254 119.070 0.034 0.000 2.502 286 H HA 0.237 4.793 4.556 0.000 0.000 0.338 286 H C -0.218 175.152 175.328 0.070 0.000 1.155 286 H CA -0.789 55.236 56.048 -0.039 0.000 1.237 286 H CB 0.390 30.150 29.762 -0.003 0.000 1.534 286 H HN 0.314 nan 8.280 nan 0.000 0.523 287 W N 2.529 123.924 121.300 0.158 0.000 2.391 287 W HA -0.085 4.575 4.660 0.000 0.000 0.339 287 W C 0.532 177.102 176.519 0.085 0.000 1.252 287 W CA 0.298 57.702 57.345 0.099 0.000 1.304 287 W CB -0.887 28.569 29.460 -0.006 0.000 1.179 287 W HN 0.663 nan 8.180 nan 0.000 0.567 288 N N 0.062 118.979 118.700 0.362 0.000 2.308 288 N HA 0.666 5.406 4.740 0.000 0.000 0.283 288 N C -2.149 173.524 175.510 0.271 0.000 1.105 288 N CA -0.872 52.332 53.050 0.258 0.000 0.840 288 N CB 1.989 40.666 38.487 0.317 0.000 1.633 288 N HN -0.025 nan 8.380 nan 0.000 0.476 289 V N 0.180 120.234 119.914 0.233 0.000 2.760 289 V HA 0.770 4.890 4.120 0.000 0.000 0.309 289 V C -0.255 175.928 176.094 0.149 0.000 1.077 289 V CA -1.024 61.396 62.300 0.200 0.000 0.910 289 V CB 1.779 33.731 31.823 0.215 0.000 1.008 289 V HN 1.009 nan 8.190 nan 0.000 0.424 290 A N 2.921 125.748 122.820 0.012 0.000 2.797 290 A HA 0.499 4.819 4.320 0.000 0.000 0.296 290 A C 1.456 179.075 177.584 0.058 0.000 1.580 290 A CA 0.447 52.374 52.037 -0.183 0.000 1.277 290 A CB -0.306 18.033 19.000 -1.101 0.000 1.101 290 A HN 1.233 nan 8.150 nan 0.000 0.562 291 G N 1.172 110.100 108.800 0.214 0.000 2.572 291 G HA2 0.143 4.103 3.960 0.000 0.000 0.216 291 G HA3 0.143 4.103 3.960 0.000 0.000 0.216 291 G C 0.413 175.427 174.900 0.190 0.000 1.133 291 G CA 0.333 45.610 45.100 0.295 0.000 0.791 291 G HN 0.699 nan 8.290 nan 0.000 0.538 292 E N -0.540 119.673 120.200 0.021 0.000 2.321 292 E HA 0.457 4.808 4.350 0.000 0.000 0.278 292 E C -1.195 175.380 176.600 -0.041 0.000 0.902 292 E CA -1.032 55.335 56.400 -0.055 0.000 0.758 292 E CB 2.156 31.588 29.700 -0.446 0.000 1.213 292 E HN 0.365 nan 8.360 nan 0.000 0.426 293 W N 0.562 121.745 121.300 -0.194 0.000 2.982 293 W HA 0.599 5.259 4.660 0.000 0.000 0.344 293 W C -1.344 175.116 176.519 -0.098 0.000 1.215 293 W CA -0.688 56.501 57.345 -0.260 0.000 1.182 293 W CB 0.273 29.787 29.460 0.091 0.000 1.437 293 W HN 0.625 nan 8.180 nan 0.000 0.570 294 S N -0.566 115.111 115.700 -0.037 0.000 2.790 294 S HA 0.727 5.197 4.470 0.000 0.000 0.292 294 S C -0.059 174.544 174.600 0.005 0.000 1.197 294 S CA -0.052 57.794 58.200 -0.591 0.000 0.851 294 S CB 1.220 63.983 63.200 -0.729 0.000 1.217 294 S HN 1.431 nan 8.310 nan 0.000 0.526 295 A N -0.158 122.694 122.820 0.054 0.000 2.275 295 A HA 0.723 5.043 4.320 0.000 0.000 0.212 295 A C 1.138 178.805 177.584 0.138 0.000 1.201 295 A CA 0.395 52.560 52.037 0.214 0.000 0.843 295 A CB -1.095 18.063 19.000 0.264 0.000 0.873 295 A HN 1.498 nan 8.150 nan 0.000 0.492 296 A N -0.064 122.660 122.820 -0.159 0.000 2.492 296 A HA 0.495 4.815 4.320 0.000 0.000 0.254 296 A C 0.627 178.197 177.584 -0.024 0.000 1.091 296 A CA -0.032 51.879 52.037 -0.210 0.000 0.768 296 A CB -0.137 18.537 19.000 -0.543 0.000 1.028 296 A HN 0.440 nan 8.150 nan 0.000 0.498 297 L N 2.321 123.453 121.223 -0.151 0.000 2.693 297 L HA 0.169 4.509 4.340 0.000 0.000 0.235 297 L C 1.083 177.832 176.870 -0.203 0.000 1.127 297 L CA 0.641 55.298 54.840 -0.305 0.000 0.914 297 L CB 0.070 41.841 42.059 -0.480 0.000 1.193 297 L HN 0.900 nan 8.230 nan 0.000 0.502 298 T N -4.849 109.591 114.554 -0.191 0.000 2.887 298 T HA 0.293 4.643 4.350 0.000 0.000 0.292 298 T C -0.415 174.271 174.700 -0.023 0.000 1.087 298 T CA -0.675 61.251 62.100 -0.290 0.000 1.009 298 T CB 2.017 70.451 68.868 -0.724 0.000 1.203 298 T HN 0.078 nan 8.240 nan 0.000 0.518 299 D N -0.175 120.242 120.400 0.027 0.000 2.738 299 D HA 0.177 4.818 4.640 0.000 0.000 0.246 299 D C 1.005 177.336 176.300 0.052 0.000 1.270 299 D CA -0.506 53.546 54.000 0.087 0.000 0.833 299 D CB -0.987 39.867 40.800 0.090 0.000 1.040 299 D HN 0.480 nan 8.370 nan 0.000 0.487 300 c N 0.367 118.982 118.600 0.024 0.000 2.481 300 c HA 0.385 4.955 4.570 0.000 0.000 0.275 300 c C 1.539 175.659 174.090 0.051 0.000 1.419 300 c CA 0.083 56.426 56.329 0.025 0.000 1.773 300 c CB -1.155 41.334 42.510 -0.035 0.000 1.862 300 c HN 0.589 nan 8.230 nan 0.000 0.530 301 A N 1.535 124.416 122.820 0.103 0.000 2.546 301 A HA 0.156 4.477 4.320 0.000 0.000 0.243 301 A C 0.437 178.020 177.584 -0.001 0.000 1.063 301 A CA 0.302 52.398 52.037 0.100 0.000 0.757 301 A CB 0.057 19.162 19.000 0.175 0.000 0.991 301 A HN 0.625 nan 8.150 nan 0.000 0.503 302 K N 2.588 122.965 120.400 -0.039 0.000 2.484 302 K HA 0.014 4.334 4.320 0.000 0.000 0.280 302 K C -0.469 176.095 176.600 -0.060 0.000 1.013 302 K CA 0.154 56.327 56.287 -0.190 0.000 1.029 302 K CB -0.009 32.236 32.500 -0.425 0.000 0.902 302 K HN 0.757 nan 8.250 nan 0.000 0.481 303 W N 2.357 123.612 121.300 -0.074 0.000 3.207 303 W HA -0.274 4.386 4.660 0.000 0.000 0.291 303 W C 0.813 177.215 176.519 -0.194 0.000 1.105 303 W CA 0.456 57.726 57.345 -0.124 0.000 0.612 303 W CB -2.332 27.066 29.460 -0.103 0.000 2.140 303 W HN 0.690 nan 8.180 nan 0.000 1.420 304 L N 1.838 122.985 121.223 -0.127 0.000 2.043 304 L HA -0.186 4.154 4.340 0.000 0.000 0.212 304 L C 1.927 178.552 176.870 -0.409 0.000 1.075 304 L CA 2.689 57.197 54.840 -0.552 0.000 0.752 304 L CB -0.645 41.047 42.059 -0.612 0.000 0.891 304 L HN -0.043 nan 8.230 nan 0.000 0.432 305 N N 0.124 118.658 118.700 -0.277 0.000 2.467 305 N HA 0.208 4.948 4.740 0.000 0.000 0.184 305 N C 0.640 175.997 175.510 -0.254 0.000 1.106 305 N CA 0.899 53.774 53.050 -0.292 0.000 0.892 305 N CB 0.344 38.579 38.487 -0.420 0.000 0.969 305 N HN 0.492 nan 8.380 nan 0.000 0.454 306 G N -0.603 108.083 108.800 -0.191 0.000 2.335 306 G HA2 -0.094 3.866 3.960 0.000 0.000 0.592 306 G HA3 -0.094 3.866 3.960 0.000 0.000 0.592 306 G C -0.924 173.836 174.900 -0.232 0.000 1.442 306 G CA -0.956 44.031 45.100 -0.188 0.000 0.976 306 G HN -0.053 nan 8.290 nan 0.000 0.652 307 V N 1.751 121.381 119.914 -0.473 0.000 2.694 307 V HA 0.211 4.331 4.120 0.000 0.000 0.306 307 V C 1.466 177.332 176.094 -0.380 0.000 1.054 307 V CA 1.581 63.357 62.300 -0.874 0.000 1.161 307 V CB 1.009 32.273 31.823 -0.932 0.000 0.916 307 V HN 1.696 nan 8.190 nan 0.000 0.490 308 N N 2.533 121.124 118.700 -0.181 0.000 2.741 308 N HA -0.192 4.548 4.740 0.000 0.000 0.250 308 N C -0.114 175.407 175.510 0.018 0.000 1.115 308 N CA 1.168 54.237 53.050 0.031 0.000 0.724 308 N CB -0.545 37.928 38.487 -0.023 0.000 1.090 308 N HN 0.820 nan 8.380 nan 0.000 0.558 309 R N -0.892 119.595 120.500 -0.021 0.000 2.686 309 R HA 0.707 5.047 4.340 0.000 0.000 0.286 309 R C 0.863 177.071 176.300 -0.155 0.000 0.969 309 R CA -0.307 55.671 56.100 -0.203 0.000 0.898 309 R CB 1.499 31.447 30.300 -0.588 0.000 1.183 309 R HN 0.127 nan 8.270 nan 0.000 0.456 310 G N 0.418 109.139 108.800 -0.132 0.000 2.531 310 G HA2 0.572 4.532 3.960 0.000 0.000 0.281 310 G HA3 0.572 4.532 3.960 0.000 0.000 0.281 310 G C -1.013 173.875 174.900 -0.019 0.000 1.382 310 G CA -0.601 44.497 45.100 -0.004 0.000 1.045 310 G HN 0.594 nan 8.290 nan 0.000 0.533 311 A N -0.822 122.050 122.820 0.087 0.000 2.292 311 A HA 0.522 4.842 4.320 0.000 0.000 0.319 311 A C 1.310 179.016 177.584 0.203 0.000 1.206 311 A CA -0.564 51.547 52.037 0.124 0.000 0.835 311 A CB 0.894 19.967 19.000 0.121 0.000 1.164 311 A HN 0.659 nan 8.150 nan 0.000 0.505 312 R N 1.107 121.750 120.500 0.239 0.000 2.127 312 R HA -0.185 4.155 4.340 0.000 0.000 0.238 312 R C 1.272 177.660 176.300 0.147 0.000 1.134 312 R CA 1.846 58.065 56.100 0.199 0.000 0.975 312 R CB -0.316 30.095 30.300 0.185 0.000 0.865 312 R HN 0.891 nan 8.270 nan 0.000 0.447 313 Y N 2.493 122.810 120.300 0.028 0.000 2.207 313 Y HA -0.232 4.318 4.550 0.000 0.000 0.287 313 Y C 1.776 177.603 175.900 -0.122 0.000 1.156 313 Y CA 1.956 60.029 58.100 -0.045 0.000 1.182 313 Y CB 0.055 38.486 38.460 -0.049 0.000 0.979 313 Y HN 0.173 nan 8.280 nan 0.000 0.521 314 E N -1.058 119.166 120.200 0.040 0.000 2.437 314 E HA 0.263 4.613 4.350 0.000 0.000 0.195 314 E C 1.051 177.762 176.600 0.185 0.000 1.029 314 E CA 0.328 56.742 56.400 0.023 0.000 0.948 314 E CB -0.105 29.696 29.700 0.168 0.000 1.082 314 E HN 0.358 nan 8.360 nan 0.000 0.456 315 G N 0.739 109.605 108.800 0.109 0.000 2.273 315 G HA2 -0.316 3.644 3.960 0.000 0.000 0.280 315 G HA3 -0.316 3.644 3.960 0.000 0.000 0.280 315 G C 0.627 175.608 174.900 0.136 0.000 1.047 315 G CA 0.224 45.400 45.100 0.127 0.000 0.869 315 G HN 0.626 nan 8.290 nan 0.000 0.502 316 A N -1.128 121.787 122.820 0.158 0.000 2.503 316 A HA 0.673 4.994 4.320 0.000 0.000 0.263 316 A C 0.035 177.762 177.584 0.239 0.000 1.258 316 A CA 0.503 52.639 52.037 0.165 0.000 0.936 316 A CB 0.522 19.611 19.000 0.149 0.000 1.070 316 A HN 1.537 nan 8.150 nan 0.000 0.522 317 Y N -1.282 119.051 120.300 0.056 0.000 2.480 317 Y HA 0.420 4.970 4.550 0.000 0.000 0.329 317 Y C -0.532 175.392 175.900 0.039 0.000 1.127 317 Y CA -0.855 57.273 58.100 0.047 0.000 1.037 317 Y CB 1.191 39.679 38.460 0.048 0.000 1.320 317 Y HN 0.273 nan 8.280 nan 0.000 0.446 318 D N 3.969 124.048 120.400 -0.535 0.000 2.772 318 D HA -0.249 4.391 4.640 0.000 0.000 0.233 318 D C -0.113 176.060 176.300 -0.212 0.000 1.143 318 D CA 1.757 55.432 54.000 -0.541 0.000 0.700 318 D CB -1.022 39.309 40.800 -0.781 0.000 1.076 318 D HN 0.779 nan 8.370 nan 0.000 0.430 319 N N -2.712 115.922 118.700 -0.110 0.000 2.693 319 N HA -0.235 4.505 4.740 0.000 0.000 0.249 319 N C 0.141 175.636 175.510 -0.025 0.000 1.119 319 N CA 1.221 54.243 53.050 -0.047 0.000 0.717 319 N CB -1.520 36.938 38.487 -0.049 0.000 1.071 319 N HN 0.645 nan 8.380 nan 0.000 0.555 320 A N 0.960 123.772 122.820 -0.014 0.000 2.425 320 A HA 0.435 4.755 4.320 0.000 0.000 0.249 320 A C -1.458 176.140 177.584 0.024 0.000 1.084 320 A CA -0.755 51.288 52.037 0.009 0.000 0.781 320 A CB 0.310 19.332 19.000 0.036 0.000 1.019 320 A HN 0.063 nan 8.150 nan 0.000 0.490 321 P HA 0.074 nan 4.420 nan 0.000 0.275 321 P C -0.773 176.542 177.300 0.026 0.000 1.228 321 P CA -0.044 63.074 63.100 0.029 0.000 0.786 321 P CB 0.350 32.056 31.700 0.009 0.000 0.927 322 Y N 2.546 122.808 120.300 -0.064 0.000 2.632 322 Y HA 0.034 4.584 4.550 0.000 0.000 0.329 322 Y C 1.045 176.842 175.900 -0.171 0.000 1.174 322 Y CA 0.540 58.578 58.100 -0.103 0.000 1.469 322 Y CB 0.048 38.465 38.460 -0.072 0.000 1.242 322 Y HN 0.241 nan 8.280 nan 0.000 0.540 323 I N 3.897 123.944 120.570 -0.872 0.000 3.366 323 I HA 0.352 4.522 4.170 0.000 0.000 0.267 323 I C 1.115 176.490 176.117 -1.236 0.000 1.149 323 I CA 0.415 61.180 61.300 -0.893 0.000 1.436 323 I CB 0.343 37.772 38.000 -0.952 0.000 1.379 323 I HN 0.726 nan 8.210 nan 0.000 0.460 324 G N -0.174 107.657 108.800 -1.615 0.000 2.660 324 G HA2 0.430 4.390 3.960 0.000 0.000 0.290 324 G HA3 0.430 4.390 3.960 0.000 0.000 0.290 324 G C -1.378 173.250 174.900 -0.454 0.000 1.432 324 G CA -0.330 44.194 45.100 -0.961 0.000 0.807 324 G HN -0.081 nan 8.290 nan 0.000 0.485 325 S N -0.709 115.009 115.700 0.029 0.000 2.528 325 S HA 0.216 4.686 4.470 0.000 0.000 0.277 325 S C 0.973 175.663 174.600 0.149 0.000 1.297 325 S CA -0.549 57.762 58.200 0.185 0.000 1.052 325 S CB 1.218 64.542 63.200 0.207 0.000 0.917 325 S HN 0.635 nan 8.310 nan 0.000 0.492 326 c N 2.240 120.928 118.600 0.145 0.000 2.464 326 c HA -0.011 4.559 4.570 0.000 0.000 0.278 326 c C 2.895 177.018 174.090 0.054 0.000 1.375 326 c CA -0.015 56.365 56.329 0.085 0.000 1.761 326 c CB -0.881 41.681 42.510 0.087 0.000 1.944 326 c HN 0.905 nan 8.230 nan 0.000 0.509 327 Q N 1.407 121.248 119.800 0.068 0.000 2.077 327 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 327 Q C -0.515 175.523 176.000 0.063 0.000 0.989 327 Q CA 2.247 58.085 55.803 0.059 0.000 0.853 327 Q CB -1.262 27.509 28.738 0.056 0.000 0.907 327 Q HN 0.411 nan 8.270 nan 0.000 0.418 328 P HA -0.083 nan 4.420 nan 0.000 0.222 328 P C 0.863 178.223 177.300 0.099 0.000 1.147 328 P CA 1.071 64.209 63.100 0.064 0.000 0.790 328 P CB -0.162 31.556 31.700 0.031 0.000 0.780 329 L N -1.965 119.284 121.223 0.043 0.000 2.607 329 L HA 0.133 4.474 4.340 0.000 0.000 0.228 329 L C 1.897 178.971 176.870 0.340 0.000 1.123 329 L CA 0.045 54.923 54.840 0.064 0.000 0.890 329 L CB -0.425 41.452 42.059 -0.303 0.000 1.103 329 L HN -0.072 nan 8.230 nan 0.000 0.468 330 L N -0.607 120.741 121.223 0.209 0.000 2.313 330 L HA 0.004 4.344 4.340 0.000 0.000 0.214 330 L C 0.332 177.296 176.870 0.157 0.000 1.119 330 L CA 0.654 55.599 54.840 0.174 0.000 0.809 330 L CB -0.117 41.995 42.059 0.089 0.000 0.933 330 L HN 0.189 nan 8.230 nan 0.000 0.449 331 D N -0.483 120.007 120.400 0.150 0.000 2.549 331 D HA 0.157 4.797 4.640 0.000 0.000 0.251 331 D C 0.632 176.836 176.300 -0.160 0.000 1.153 331 D CA -0.347 53.656 54.000 0.006 0.000 0.861 331 D CB 1.656 42.463 40.800 0.011 0.000 1.207 331 D HN -0.018 nan 8.370 nan 0.000 0.543 332 I N 2.938 123.225 120.570 -0.471 0.000 2.454 332 I HA -0.227 3.943 4.170 0.000 0.000 0.254 332 I C 1.738 177.524 176.117 -0.552 0.000 1.156 332 I CA 1.381 62.033 61.300 -1.079 0.000 1.433 332 I CB 0.180 37.598 38.000 -0.970 0.000 1.082 332 I HN 0.457 nan 8.210 nan 0.000 0.432 333 S N -0.245 115.302 115.700 -0.255 0.000 2.474 333 S HA -0.192 4.278 4.470 0.000 0.000 0.235 333 S C 1.672 176.263 174.600 -0.015 0.000 0.997 333 S CA 0.842 58.977 58.200 -0.108 0.000 0.949 333 S CB -0.308 62.849 63.200 -0.071 0.000 0.766 333 S HN 0.639 nan 8.310 nan 0.000 0.517 334 Q N -0.677 119.144 119.800 0.035 0.000 2.319 334 Q HA 0.142 4.482 4.340 0.000 0.000 0.202 334 Q C -0.646 175.517 176.000 0.272 0.000 0.896 334 Q CA -0.382 55.500 55.803 0.133 0.000 0.942 334 Q CB 0.136 28.951 28.738 0.128 0.000 1.083 334 Q HN 0.581 nan 8.270 nan 0.000 0.510 335 W N 2.919 124.228 121.300 0.015 0.000 2.223 335 W HA 0.028 4.688 4.660 0.000 0.000 0.334 335 W C 1.039 177.584 176.519 0.043 0.000 1.334 335 W CA -0.877 56.485 57.345 0.028 0.000 1.246 335 W CB 0.146 29.653 29.460 0.078 0.000 1.184 335 W HN -0.033 nan 8.180 nan 0.000 0.563 336 S N 1.572 117.406 115.700 0.223 0.000 2.576 336 S HA -0.033 4.437 4.470 0.000 0.000 0.272 336 S C 0.919 175.627 174.600 0.180 0.000 1.352 336 S CA -0.228 58.064 58.200 0.153 0.000 1.021 336 S CB 1.068 64.322 63.200 0.089 0.000 0.887 336 S HN 0.504 nan 8.310 nan 0.000 0.542 337 D N 0.806 121.281 120.400 0.126 0.000 2.149 337 D HA -0.147 4.493 4.640 0.000 0.000 0.198 337 D C 1.734 178.094 176.300 0.100 0.000 0.990 337 D CA 1.677 55.745 54.000 0.112 0.000 0.839 337 D CB -0.304 40.544 40.800 0.081 0.000 0.948 337 D HN 0.898 nan 8.370 nan 0.000 0.460 338 E N -0.396 119.852 120.200 0.081 0.000 2.106 338 E HA -0.222 4.128 4.350 0.000 0.000 0.192 338 E C 1.966 178.583 176.600 0.028 0.000 0.984 338 E CA 0.870 57.298 56.400 0.047 0.000 0.806 338 E CB 0.035 29.757 29.700 0.036 0.000 0.750 338 E HN 0.279 nan 8.360 nan 0.000 0.458 339 H N 0.426 119.468 119.070 -0.047 0.000 2.395 339 H HA 0.036 4.593 4.556 0.000 0.000 0.299 339 H C 1.772 177.071 175.328 -0.047 0.000 1.070 339 H CA 1.673 57.630 56.048 -0.152 0.000 1.356 339 H CB 0.278 29.834 29.762 -0.343 0.000 1.401 339 H HN 0.026 nan 8.280 nan 0.000 0.524 340 K N -0.956 119.548 120.400 0.175 0.000 2.057 340 K HA -0.106 4.215 4.320 0.000 0.000 0.207 340 K C 2.057 178.699 176.600 0.069 0.000 1.049 340 K CA 1.768 58.188 56.287 0.221 0.000 0.931 340 K CB -0.022 32.624 32.500 0.242 0.000 0.714 340 K HN 0.258 nan 8.250 nan 0.000 0.440 341 T N 1.304 115.875 114.554 0.028 0.000 2.777 341 T HA -0.104 4.246 4.350 0.000 0.000 0.266 341 T C 1.223 175.812 174.700 -0.184 0.000 1.040 341 T CA 1.412 63.508 62.100 -0.006 0.000 1.141 341 T CB -0.245 68.646 68.868 0.039 0.000 0.868 341 T HN 0.161 nan 8.240 nan 0.000 0.444 342 D N 0.995 121.265 120.400 -0.216 0.000 2.123 342 D HA -0.070 4.570 4.640 0.000 0.000 0.196 342 D C 2.343 178.475 176.300 -0.280 0.000 0.992 342 D CA 1.230 55.053 54.000 -0.296 0.000 0.833 342 D CB -0.625 39.968 40.800 -0.345 0.000 0.954 342 D HN 0.306 nan 8.370 nan 0.000 0.455 343 T N 0.406 114.799 114.554 -0.269 0.000 2.708 343 T HA -0.184 4.166 4.350 0.000 0.000 0.266 343 T C 1.973 176.651 174.700 -0.038 0.000 1.037 343 T CA 1.462 63.493 62.100 -0.115 0.000 1.146 343 T CB -0.078 68.789 68.868 -0.001 0.000 0.865 343 T HN 0.028 nan 8.240 nan 0.000 0.435 344 R N 1.154 121.623 120.500 -0.052 0.000 2.073 344 R HA 0.022 4.362 4.340 0.000 0.000 0.234 344 R C 2.481 178.710 176.300 -0.118 0.000 1.134 344 R CA 1.460 57.542 56.100 -0.030 0.000 0.952 344 R CB -0.230 30.139 30.300 0.116 0.000 0.850 344 R HN 0.299 nan 8.270 nan 0.000 0.433 345 R N -1.282 119.004 120.500 -0.357 0.000 2.091 345 R HA -0.206 4.135 4.340 0.000 0.000 0.238 345 R C 2.178 178.375 176.300 -0.172 0.000 1.136 345 R CA 1.829 57.646 56.100 -0.471 0.000 0.959 345 R CB -0.632 29.267 30.300 -0.669 0.000 0.856 345 R HN 0.297 nan 8.270 nan 0.000 0.437 346 Y N 1.362 121.511 120.300 -0.251 0.000 2.200 346 Y HA -0.112 4.438 4.550 0.000 0.000 0.290 346 Y C 1.949 177.780 175.900 -0.115 0.000 1.137 346 Y CA 1.017 59.014 58.100 -0.173 0.000 1.163 346 Y CB -0.298 38.065 38.460 -0.163 0.000 0.988 346 Y HN -0.058 nan 8.280 nan 0.000 0.518 347 I N 0.020 120.517 120.570 -0.123 0.000 2.163 347 I HA -0.323 3.847 4.170 0.000 0.000 0.243 347 I C 2.264 178.185 176.117 -0.327 0.000 1.085 347 I CA 1.885 63.060 61.300 -0.208 0.000 1.347 347 I CB -0.423 37.397 38.000 -0.299 0.000 1.044 347 I HN 0.265 nan 8.210 nan 0.000 0.408 348 E N 0.842 120.893 120.200 -0.249 0.000 2.072 348 E HA -0.198 4.152 4.350 0.000 0.000 0.191 348 E C 2.353 178.808 176.600 -0.241 0.000 0.985 348 E CA 1.211 57.482 56.400 -0.215 0.000 0.801 348 E CB -0.173 29.488 29.700 -0.065 0.000 0.750 348 E HN 0.515 nan 8.360 nan 0.000 0.452 349 A N 1.402 124.082 122.820 -0.234 0.000 1.883 349 A HA -0.278 4.042 4.320 0.000 0.000 0.217 349 A C 2.081 179.424 177.584 -0.402 0.000 1.186 349 A CA 1.526 53.410 52.037 -0.255 0.000 0.624 349 A CB -0.505 18.379 19.000 -0.193 0.000 0.822 349 A HN 0.183 nan 8.150 nan 0.000 0.444 350 Q N -0.499 118.955 119.800 -0.577 0.000 2.050 350 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 350 Q C 2.155 177.423 176.000 -1.220 0.000 0.980 350 Q CA 1.530 56.706 55.803 -1.044 0.000 0.840 350 Q CB -0.371 27.784 28.738 -0.972 0.000 0.898 350 Q HN 0.687 nan 8.270 nan 0.000 0.424 351 L N 0.808 121.521 121.223 -0.850 0.000 2.012 351 L HA -0.260 4.080 4.340 0.000 0.000 0.210 351 L C 1.930 178.627 176.870 -0.287 0.000 1.073 351 L CA 1.137 55.597 54.840 -0.633 0.000 0.748 351 L CB -0.498 41.268 42.059 -0.488 0.000 0.891 351 L HN 0.222 nan 8.230 nan 0.000 0.431 352 D N 0.031 120.298 120.400 -0.221 0.000 2.097 352 D HA -0.153 4.487 4.640 0.000 0.000 0.195 352 D C 2.240 178.514 176.300 -0.042 0.000 0.989 352 D CA 1.530 55.504 54.000 -0.043 0.000 0.827 352 D CB -0.134 40.674 40.800 0.014 0.000 0.966 352 D HN 0.319 nan 8.370 nan 0.000 0.456 353 A N 0.488 123.229 122.820 -0.133 0.000 1.908 353 A HA -0.176 4.144 4.320 0.000 0.000 0.218 353 A C 1.930 179.472 177.584 -0.069 0.000 1.181 353 A CA 1.179 53.099 52.037 -0.196 0.000 0.627 353 A CB -0.819 18.037 19.000 -0.241 0.000 0.818 353 A HN 0.136 nan 8.150 nan 0.000 0.445 354 F N 0.103 120.038 119.950 -0.025 0.000 2.293 354 F HA 0.051 4.578 4.527 0.000 0.000 0.297 354 F C 2.274 178.173 175.800 0.165 0.000 1.089 354 F CA 0.653 58.699 58.000 0.078 0.000 1.377 354 F CB -0.869 38.157 39.000 0.044 0.000 1.051 354 F HN 0.317 nan 8.300 nan 0.000 0.511 355 E N -1.133 119.270 120.200 0.338 0.000 2.338 355 E HA -0.222 4.129 4.350 0.000 0.000 0.197 355 E C 1.702 178.398 176.600 0.161 0.000 1.007 355 E CA 0.518 57.081 56.400 0.271 0.000 0.849 355 E CB -0.345 29.521 29.700 0.276 0.000 0.774 355 E HN 0.391 nan 8.360 nan 0.000 0.506 356 Y N 1.867 122.084 120.300 -0.137 0.000 2.352 356 Y HA -0.176 4.374 4.550 0.000 0.000 0.292 356 Y C 1.942 177.760 175.900 -0.137 0.000 1.136 356 Y CA 1.392 59.308 58.100 -0.307 0.000 1.227 356 Y CB -0.122 37.826 38.460 -0.852 0.000 0.991 356 Y HN 0.049 nan 8.280 nan 0.000 0.545 357 T N -4.536 110.035 114.554 0.029 0.000 2.292 357 T HA 0.354 4.704 4.350 0.000 0.000 0.205 357 T C 1.828 176.607 174.700 0.132 0.000 0.863 357 T CA 0.077 62.207 62.100 0.050 0.000 1.243 357 T CB -0.295 68.639 68.868 0.109 0.000 3.036 357 T HN 0.008 nan 8.240 nan 0.000 0.446 358 G N -0.118 108.794 108.800 0.186 0.000 2.744 358 G HA2 0.473 4.434 3.960 0.000 0.000 0.211 358 G HA3 0.473 4.434 3.960 0.000 0.000 0.211 358 G C 0.895 175.866 174.900 0.119 0.000 1.143 358 G CA 0.347 45.557 45.100 0.184 0.000 0.788 358 G HN 1.481 nan 8.290 nan 0.000 0.534 359 G N -0.928 107.960 108.800 0.146 0.000 2.409 359 G HA2 0.134 4.094 3.960 0.000 0.000 0.421 359 G HA3 0.134 4.094 3.960 0.000 0.000 0.421 359 G C -0.746 174.247 174.900 0.155 0.000 1.259 359 G CA -0.363 44.785 45.100 0.081 0.000 1.011 359 G HN 0.936 nan 8.290 nan 0.000 0.497 360 W N -1.515 119.831 121.300 0.076 0.000 3.167 360 W HA 0.675 5.335 4.660 0.000 0.000 0.324 360 W C -1.133 175.561 176.519 0.291 0.000 1.230 360 W CA -1.034 56.415 57.345 0.174 0.000 1.184 360 W CB 1.381 31.041 29.460 0.333 0.000 1.414 360 W HN 0.977 nan 8.180 nan 0.000 0.551 361 V N 2.782 123.169 119.914 0.790 0.000 2.498 361 V HA 0.181 4.301 4.120 0.000 0.000 0.283 361 V C -0.642 175.833 176.094 0.635 0.000 1.015 361 V CA -0.581 62.061 62.300 0.571 0.000 0.867 361 V CB 1.085 33.054 31.823 0.243 0.000 1.025 361 V HN 0.495 nan 8.190 nan 0.000 0.441 362 F N 4.766 124.970 119.950 0.424 0.000 2.484 362 F HA 0.337 4.864 4.527 0.000 0.000 0.360 362 F C 0.070 175.886 175.800 0.026 0.000 1.101 362 F CA 0.079 57.961 58.000 -0.198 0.000 1.251 362 F CB 0.654 39.604 39.000 -0.084 0.000 1.132 362 F HN 0.631 nan 8.300 nan 0.000 0.570 363 W N 8.489 129.424 121.300 -0.607 0.000 2.283 363 W HA 0.459 5.119 4.660 0.000 0.000 0.317 363 W C -1.111 175.341 176.519 -0.110 0.000 1.042 363 W CA -0.388 56.884 57.345 -0.122 0.000 1.348 363 W CB 1.173 30.723 29.460 0.149 0.000 1.216 363 W HN 0.558 nan 8.180 nan 0.000 0.404 364 S N 4.649 120.385 115.700 0.061 0.000 2.732 364 S HA 0.276 4.747 4.470 0.000 0.000 0.293 364 S C 0.531 175.230 174.600 0.164 0.000 1.159 364 S CA -0.749 57.308 58.200 -0.239 0.000 0.847 364 S CB 0.562 63.245 63.200 -0.861 0.000 1.169 364 S HN 0.652 nan 8.310 nan 0.000 0.501 365 W N 2.580 123.754 121.300 -0.210 0.000 2.338 365 W HA -0.013 4.647 4.660 0.000 0.000 0.304 365 W C 0.353 176.745 176.519 -0.210 0.000 1.212 365 W CA 1.613 58.811 57.345 -0.245 0.000 1.264 365 W CB -0.018 29.196 29.460 -0.410 0.000 1.142 365 W HN 0.682 nan 8.180 nan 0.000 0.512 366 K N -0.069 120.126 120.400 -0.341 0.000 2.551 366 K HA 0.442 4.762 4.320 0.000 0.000 0.269 366 K C -1.013 175.506 176.600 -0.135 0.000 0.949 366 K CA -0.528 55.475 56.287 -0.473 0.000 0.849 366 K CB 1.897 33.876 32.500 -0.869 0.000 1.411 366 K HN -0.098 nan 8.250 nan 0.000 0.432 367 T N -2.074 112.454 114.554 -0.043 0.000 2.883 367 T HA 0.306 4.656 4.350 0.000 0.000 0.296 367 T C 0.526 175.328 174.700 0.171 0.000 1.117 367 T CA -0.834 61.375 62.100 0.182 0.000 1.006 367 T CB 1.926 70.901 68.868 0.178 0.000 1.191 367 T HN 0.675 nan 8.240 nan 0.000 0.508 368 E N 1.116 121.479 120.200 0.271 0.000 2.051 368 E HA -0.109 4.242 4.350 0.000 0.000 0.192 368 E C 0.515 177.169 176.600 0.091 0.000 0.991 368 E CA 1.663 58.178 56.400 0.192 0.000 0.799 368 E CB -0.036 29.773 29.700 0.181 0.000 0.748 368 E HN 0.805 nan 8.360 nan 0.000 0.449 369 N N -1.725 117.031 118.700 0.093 0.000 2.423 369 N HA 0.145 4.885 4.740 0.000 0.000 0.262 369 N C -1.146 174.428 175.510 0.106 0.000 1.467 369 N CA -0.009 53.081 53.050 0.067 0.000 0.847 369 N CB 0.462 38.976 38.487 0.044 0.000 1.394 369 N HN 0.018 nan 8.380 nan 0.000 0.495 370 A N 1.450 124.372 122.820 0.171 0.000 2.508 370 A HA 0.591 4.911 4.320 0.000 0.000 0.336 370 A C -1.649 176.121 177.584 0.309 0.000 1.360 370 A CA -1.270 50.944 52.037 0.295 0.000 0.841 370 A CB 1.198 20.453 19.000 0.424 0.000 1.136 370 A HN 0.097 nan 8.150 nan 0.000 0.489 371 P HA -0.163 nan 4.420 nan 0.000 0.219 371 P C 0.784 178.189 177.300 0.175 0.000 1.150 371 P CA 1.170 64.324 63.100 0.091 0.000 0.814 371 P CB 0.353 31.994 31.700 -0.099 0.000 0.787 372 E N -1.335 119.037 120.200 0.288 0.000 2.265 372 E HA -0.143 4.207 4.350 0.000 0.000 0.196 372 E C 0.847 177.384 176.600 -0.105 0.000 0.996 372 E CA 0.931 57.394 56.400 0.106 0.000 0.832 372 E CB -0.360 29.296 29.700 -0.074 0.000 0.756 372 E HN 0.443 nan 8.360 nan 0.000 0.491 373 W N -0.129 121.366 121.300 0.325 0.000 2.991 373 W HA 0.259 4.919 4.660 0.000 0.000 0.391 373 W C 0.255 176.974 176.519 0.334 0.000 1.054 373 W CA -0.374 57.180 57.345 0.349 0.000 1.856 373 W CB 0.990 30.706 29.460 0.427 0.000 1.132 373 W HN -0.243 nan 8.180 nan 0.000 0.601 374 S N 0.665 116.591 115.700 0.378 0.000 2.640 374 S HA 0.180 4.651 4.470 0.000 0.000 0.320 374 S C 0.402 174.950 174.600 -0.086 0.000 1.097 374 S CA -0.731 57.541 58.200 0.120 0.000 1.092 374 S CB 0.216 63.384 63.200 -0.053 0.000 0.988 374 S HN 0.188 nan 8.310 nan 0.000 0.470 375 F N 4.758 124.516 119.950 -0.319 0.000 2.095 375 F HA -0.158 4.369 4.527 0.000 0.000 0.298 375 F C 2.247 177.571 175.800 -0.793 0.000 1.104 375 F CA 2.034 59.581 58.000 -0.754 0.000 1.232 375 F CB -0.112 38.534 39.000 -0.590 0.000 0.987 375 F HN 0.728 nan 8.300 nan 0.000 0.475 376 Q N -0.669 118.677 119.800 -0.757 0.000 2.030 376 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 376 Q C 2.143 177.432 176.000 -1.185 0.000 0.986 376 Q CA 2.489 57.577 55.803 -1.192 0.000 0.843 376 Q CB -0.692 27.325 28.738 -1.202 0.000 0.904 376 Q HN 0.375 nan 8.270 nan 0.000 0.420 377 T N 1.618 115.765 114.554 -0.679 0.000 2.708 377 T HA -0.125 4.225 4.350 0.000 0.000 0.266 377 T C 1.929 176.396 174.700 -0.389 0.000 1.037 377 T CA 1.020 62.862 62.100 -0.428 0.000 1.146 377 T CB -0.260 68.452 68.868 -0.259 0.000 0.865 377 T HN 0.156 nan 8.240 nan 0.000 0.435 378 L N 0.592 121.572 121.223 -0.405 0.000 2.083 378 L HA -0.112 4.228 4.340 0.000 0.000 0.209 378 L C 2.934 179.614 176.870 -0.317 0.000 1.083 378 L CA 1.160 55.816 54.840 -0.308 0.000 0.752 378 L CB -1.015 40.891 42.059 -0.254 0.000 0.899 378 L HN 0.276 nan 8.230 nan 0.000 0.433 379 T N -1.366 112.862 114.554 -0.544 0.000 2.737 379 T HA -0.166 4.184 4.350 0.000 0.000 0.265 379 T C 1.716 176.347 174.700 -0.114 0.000 1.038 379 T CA 1.252 63.111 62.100 -0.401 0.000 1.144 379 T CB -0.269 68.249 68.868 -0.582 0.000 0.866 379 T HN 0.176 nan 8.240 nan 0.000 0.434 380 Y N 1.791 121.979 120.300 -0.186 0.000 2.421 380 Y HA 0.092 4.642 4.550 0.000 0.000 0.292 380 Y C 2.162 177.989 175.900 -0.122 0.000 1.136 380 Y CA -0.267 57.750 58.100 -0.139 0.000 1.255 380 Y CB -0.747 37.622 38.460 -0.151 0.000 0.991 380 Y HN 0.281 nan 8.280 nan 0.000 0.552 381 N N -0.613 118.078 118.700 -0.015 0.000 2.268 381 N HA 0.097 4.837 4.740 0.000 0.000 0.204 381 N C 1.311 176.800 175.510 -0.035 0.000 1.124 381 N CA 0.800 53.820 53.050 -0.051 0.000 0.838 381 N CB 0.450 38.858 38.487 -0.133 0.000 0.994 381 N HN 0.442 nan 8.380 nan 0.000 0.489 382 G N 1.133 109.923 108.800 -0.017 0.000 2.155 382 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 382 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 382 G C 0.788 175.689 174.900 0.002 0.000 0.983 382 G CA 0.179 45.280 45.100 0.001 0.000 0.676 382 G HN 0.346 nan 8.290 nan 0.000 0.528 383 L N -1.735 119.478 121.223 -0.018 0.000 2.354 383 L HA 0.439 4.779 4.340 0.000 0.000 0.212 383 L C 1.165 178.008 176.870 -0.045 0.000 1.091 383 L CA -0.015 54.822 54.840 -0.004 0.000 0.828 383 L CB 0.140 42.210 42.059 0.018 0.000 0.973 383 L HN 0.218 nan 8.230 nan 0.000 0.461 384 F N 2.349 122.167 119.950 -0.220 0.000 2.405 384 F HA 0.396 4.923 4.527 0.000 0.000 0.355 384 F C -2.012 173.675 175.800 -0.188 0.000 1.121 384 F CA -3.283 54.541 58.000 -0.292 0.000 1.112 384 F CB 0.679 39.289 39.000 -0.650 0.000 1.126 384 F HN -0.264 nan 8.300 nan 0.000 0.481 385 P HA -0.002 nan 4.420 nan 0.000 0.264 385 P C -1.454 175.977 177.300 0.220 0.000 1.183 385 P CA 0.264 63.411 63.100 0.079 0.000 0.763 385 P CB 0.559 32.270 31.700 0.018 0.000 0.807 386 Q N 4.088 123.975 119.800 0.144 0.000 2.269 386 Q HA 0.388 4.729 4.340 0.000 0.000 0.263 386 Q C -2.603 173.464 176.000 0.112 0.000 0.983 386 Q CA -2.068 53.828 55.803 0.155 0.000 0.777 386 Q CB 0.878 29.695 28.738 0.132 0.000 1.273 386 Q HN 0.244 nan 8.270 nan 0.000 0.440 387 P HA 0.009 nan 4.420 nan 0.000 0.271 387 P C 0.751 178.172 177.300 0.202 0.000 1.233 387 P CA -0.211 62.983 63.100 0.157 0.000 0.789 387 P CB 0.690 32.465 31.700 0.125 0.000 0.951 388 V N -1.398 118.688 119.914 0.285 0.000 3.078 388 V HA -0.136 3.984 4.120 0.000 0.000 0.265 388 V C 1.788 178.044 176.094 0.270 0.000 1.122 388 V CA 1.986 64.517 62.300 0.386 0.000 1.141 388 V CB -2.223 29.979 31.823 0.632 0.000 0.735 388 V HN 0.737 nan 8.190 nan 0.000 0.498 389 T N -2.691 111.985 114.554 0.203 0.000 3.088 389 T HA 0.026 4.376 4.350 0.000 0.000 0.259 389 T C 0.658 175.411 174.700 0.088 0.000 1.122 389 T CA 0.473 62.660 62.100 0.144 0.000 1.095 389 T CB -0.541 68.404 68.868 0.128 0.000 0.930 389 T HN 0.546 nan 8.240 nan 0.000 0.508 390 D N 1.844 122.292 120.400 0.080 0.000 2.455 390 D HA 0.135 4.775 4.640 0.000 0.000 0.241 390 D C -0.134 176.174 176.300 0.014 0.000 1.138 390 D CA 0.122 54.146 54.000 0.041 0.000 0.877 390 D CB 0.509 41.334 40.800 0.043 0.000 1.187 390 D HN 0.063 nan 8.370 nan 0.000 0.451 391 R N 3.310 123.804 120.500 -0.009 0.000 2.514 391 R HA 0.160 4.500 4.340 0.000 0.000 0.296 391 R C 0.184 176.432 176.300 -0.087 0.000 1.012 391 R CA -0.436 55.649 56.100 -0.025 0.000 0.897 391 R CB 1.309 31.601 30.300 -0.013 0.000 1.184 391 R HN 0.605 nan 8.270 nan 0.000 0.440 392 Q N 0.942 120.658 119.800 -0.140 0.000 2.398 392 Q HA 0.163 4.504 4.340 0.000 0.000 0.204 392 Q C -0.345 175.181 176.000 -0.791 0.000 0.932 392 Q CA 1.054 56.599 55.803 -0.430 0.000 0.916 392 Q CB 0.325 28.769 28.738 -0.491 0.000 1.024 392 Q HN 0.348 nan 8.270 nan 0.000 0.504 393 F N 1.005 120.925 119.950 -0.051 0.000 2.622 393 F HA 0.345 4.872 4.527 0.000 0.000 0.338 393 F C -2.331 173.431 175.800 -0.064 0.000 1.334 393 F CA -2.660 55.307 58.000 -0.056 0.000 1.179 393 F CB 0.878 39.840 39.000 -0.063 0.000 1.471 393 F HN -0.160 nan 8.300 nan 0.000 0.576 394 P HA 0.062 nan 4.420 nan 0.000 0.271 394 P C 0.293 177.588 177.300 -0.008 0.000 1.216 394 P CA 0.092 63.191 63.100 -0.002 0.000 0.776 394 P CB 0.659 32.345 31.700 -0.023 0.000 0.881 395 N N 1.318 119.998 118.700 -0.034 0.000 2.738 395 N HA -0.190 4.551 4.740 0.000 0.000 0.249 395 N C 0.669 176.116 175.510 -0.104 0.000 1.047 395 N CA 0.661 53.666 53.050 -0.074 0.000 0.707 395 N CB -1.309 37.149 38.487 -0.048 0.000 0.937 395 N HN 0.503 nan 8.380 nan 0.000 0.545 396 Q N -1.305 118.426 119.800 -0.115 0.000 2.224 396 Q HA -0.013 4.327 4.340 0.000 0.000 0.203 396 Q C 1.425 177.288 176.000 -0.228 0.000 0.970 396 Q CA 1.772 57.497 55.803 -0.131 0.000 0.865 396 Q CB 0.132 28.802 28.738 -0.113 0.000 0.922 396 Q HN 0.714 nan 8.270 nan 0.000 0.445 397 c N -1.488 116.871 118.600 -0.401 0.000 2.700 397 c HA 0.289 4.859 4.570 0.000 0.000 0.297 397 c C 1.417 175.123 174.090 -0.640 0.000 1.293 397 c CA 0.191 56.113 56.329 -0.678 0.000 1.756 397 c CB -0.184 41.483 42.510 -1.405 0.000 2.210 397 c HN 0.696 nan 8.230 nan 0.000 0.553 398 G N 1.294 109.801 108.800 -0.490 0.000 2.256 398 G HA2 -0.237 3.723 3.960 0.000 0.000 0.272 398 G HA3 -0.237 3.723 3.960 0.000 0.000 0.272 398 G C -0.237 174.514 174.900 -0.248 0.000 1.076 398 G CA -0.320 44.643 45.100 -0.229 0.000 0.882 398 G HN 0.339 nan 8.290 nan 0.000 0.497 399 F N 0.660 120.359 119.950 -0.417 0.000 2.450 399 F HA 0.601 5.128 4.527 0.000 0.000 0.339 399 F C 1.284 176.885 175.800 -0.333 0.000 1.146 399 F CA 0.374 57.856 58.000 -0.865 0.000 1.267 399 F CB 0.688 38.847 39.000 -1.400 0.000 1.178 399 F HN 0.548 nan 8.300 nan 0.000 0.585 400 H N 0.000 119.240 119.070 0.283 0.000 2.539 400 H HA 0.000 4.556 4.556 0.000 0.000 0.296 400 H CA 0.000 56.224 56.048 0.293 0.000 1.023 400 H CB 0.000 29.919 29.762 0.262 0.000 1.292 400 H HN 0.000 nan 8.280 nan 0.000 0.496