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 2pc8_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 VFSGGELSRN INDHISVAcN WGWDAKKESH WNVAGQWSAA 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 0.000 177.745 177.584 0.269 0.000 1.274 7 A CA 0.000 52.147 52.037 0.184 0.000 0.836 7 A CB 0.000 19.112 19.000 0.187 0.000 0.831 8 W N 0.435 121.706 121.300 -0.048 0.000 3.296 8 W HA 0.506 5.166 4.660 0.000 0.000 0.314 8 W C -2.411 173.983 176.519 -0.209 0.000 1.238 8 W CA -0.225 57.004 57.345 -0.193 0.000 1.193 8 W CB 1.535 30.774 29.460 -0.368 0.000 1.383 8 W HN 0.082 nan 8.180 nan 0.000 0.545 9 D N 3.326 123.233 120.400 -0.821 0.000 2.472 9 D HA 0.168 4.809 4.640 0.000 0.000 0.234 9 D C 0.195 176.086 176.300 -0.682 0.000 1.088 9 D CA -0.265 53.413 54.000 -0.537 0.000 0.882 9 D CB 0.399 40.945 40.800 -0.423 0.000 1.037 9 D HN 0.286 nan 8.370 nan 0.000 0.520 10 Y N 1.386 121.360 120.300 -0.544 0.000 2.509 10 Y HA -0.069 4.481 4.550 0.000 0.000 0.293 10 Y C 1.830 177.355 175.900 -0.625 0.000 1.133 10 Y CA 0.698 58.359 58.100 -0.731 0.000 1.283 10 Y CB 0.353 37.798 38.460 -1.692 0.000 1.001 10 Y HN 0.394 nan 8.280 nan 0.000 0.555 11 D N -0.669 119.617 120.400 -0.191 0.000 2.162 11 D HA -0.112 4.528 4.640 0.000 0.000 0.203 11 D C 1.318 177.599 176.300 -0.032 0.000 0.967 11 D CA 1.047 55.084 54.000 0.063 0.000 0.840 11 D CB -0.016 40.899 40.800 0.191 0.000 0.972 11 D HN 0.384 nan 8.370 nan 0.000 0.482 12 N N 0.179 118.790 118.700 -0.148 0.000 2.332 12 N HA 0.019 4.759 4.740 0.000 0.000 0.190 12 N C 0.027 175.396 175.510 -0.235 0.000 1.117 12 N CA 0.014 52.971 53.050 -0.155 0.000 0.883 12 N CB 0.599 38.995 38.487 -0.151 0.000 1.089 12 N HN 0.077 nan 8.380 nan 0.000 0.480 13 N N 0.410 118.859 118.700 -0.419 0.000 2.489 13 N HA 0.335 5.075 4.740 0.000 0.000 0.284 13 N C -0.544 174.861 175.510 -0.175 0.000 1.158 13 N CA -0.288 52.450 53.050 -0.520 0.000 0.965 13 N CB 2.093 39.731 38.487 -1.416 0.000 1.195 13 N HN -0.286 nan 8.380 nan 0.000 0.506 14 V N 1.559 121.470 119.914 -0.005 0.000 2.540 14 V HA 0.408 4.528 4.120 0.000 0.000 0.302 14 V C 0.381 176.570 176.094 0.158 0.000 1.035 14 V CA -0.783 61.577 62.300 0.100 0.000 0.873 14 V CB 1.542 33.407 31.823 0.070 0.000 0.992 14 V HN 0.500 nan 8.190 nan 0.000 0.428 15 I N 5.203 125.752 120.570 -0.035 0.000 2.533 15 I HA 0.288 4.458 4.170 0.000 0.000 0.284 15 I C 0.503 176.194 176.117 -0.710 0.000 1.109 15 I CA 0.237 61.251 61.300 -0.476 0.000 1.412 15 I CB 0.387 37.835 38.000 -0.920 0.000 1.396 15 I HN 0.499 nan 8.210 nan 0.000 0.543 16 R N 5.165 125.223 120.500 -0.736 0.000 2.407 16 R HA 0.532 4.873 4.340 0.000 0.000 0.298 16 R C -0.236 175.574 176.300 -0.816 0.000 1.166 16 R CA -0.427 54.944 56.100 -1.214 0.000 1.006 16 R CB 1.703 31.643 30.300 -0.599 0.000 1.145 16 R HN 0.809 nan 8.270 nan 0.000 0.538 17 G N 0.676 109.022 108.800 -0.756 0.000 2.733 17 G HA2 0.643 4.603 3.960 0.000 0.000 0.288 17 G HA3 0.643 4.603 3.960 0.000 0.000 0.288 17 G C -1.032 173.850 174.900 -0.030 0.000 1.373 17 G CA -0.595 44.374 45.100 -0.218 0.000 0.895 17 G HN 0.253 nan 8.290 nan 0.000 0.479 18 V N -1.970 117.860 119.914 -0.141 0.000 2.876 18 V HA 0.619 4.740 4.120 0.000 0.000 0.312 18 V C -0.611 175.403 176.094 -0.132 0.000 1.085 18 V CA -1.513 60.721 62.300 -0.110 0.000 0.945 18 V CB 1.926 33.570 31.823 -0.298 0.000 1.017 18 V HN 0.630 nan 8.190 nan 0.000 0.428 19 N N 2.225 120.885 118.700 -0.068 0.000 2.529 19 N HA 0.429 5.169 4.740 0.000 0.000 0.278 19 N C -0.462 174.879 175.510 -0.283 0.000 1.146 19 N CA -0.295 52.663 53.050 -0.155 0.000 0.980 19 N CB 1.974 40.350 38.487 -0.185 0.000 1.124 19 N HN 0.711 nan 8.380 nan 0.000 0.458 20 L N 2.026 123.108 121.223 -0.234 0.000 2.719 20 L HA 0.281 4.621 4.340 0.000 0.000 0.236 20 L C 1.275 178.082 176.870 -0.105 0.000 1.285 20 L CA -0.590 54.143 54.840 -0.177 0.000 1.222 20 L CB -0.108 41.900 42.059 -0.085 0.000 1.493 20 L HN 0.453 nan 8.230 nan 0.000 0.415 21 G N -0.941 107.642 108.800 -0.361 0.000 2.572 21 G HA2 0.413 4.373 3.960 0.000 0.000 0.261 21 G HA3 0.413 4.373 3.960 0.000 0.000 0.261 21 G C 0.984 175.955 174.900 0.118 0.000 1.197 21 G CA 0.394 45.281 45.100 -0.355 0.000 0.870 21 G HN 0.610 nan 8.290 nan 0.000 0.548 22 G N -0.887 108.026 108.800 0.188 0.000 2.189 22 G HA2 -0.311 3.650 3.960 0.000 0.000 0.267 22 G HA3 -0.311 3.650 3.960 0.000 0.000 0.267 22 G C 0.956 175.916 174.900 0.101 0.000 0.975 22 G CA 1.112 46.274 45.100 0.104 0.000 0.644 22 G HN 0.697 nan 8.290 nan 0.000 0.537 23 W N 0.417 121.714 121.300 -0.006 0.000 2.619 23 W HA 0.454 5.114 4.660 0.000 0.000 0.309 23 W C 1.795 178.331 176.519 0.029 0.000 1.126 23 W CA 1.648 58.924 57.345 -0.115 0.000 1.472 23 W CB -0.594 28.637 29.460 -0.382 0.000 1.164 23 W HN 0.134 nan 8.180 nan 0.000 0.503 24 F N -0.162 119.902 119.950 0.190 0.000 2.749 24 F HA 0.257 4.785 4.527 0.000 0.000 0.300 24 F C 0.086 175.978 175.800 0.153 0.000 1.103 24 F CA -0.256 57.737 58.000 -0.012 0.000 1.342 24 F CB -0.843 37.931 39.000 -0.377 0.000 1.098 24 F HN -0.464 nan 8.300 nan 0.000 0.586 25 V N 2.284 122.407 119.914 0.349 0.000 2.482 25 V HA 0.284 4.404 4.120 0.000 0.000 0.295 25 V C -0.109 176.158 176.094 0.287 0.000 1.026 25 V CA -1.088 61.452 62.300 0.400 0.000 0.856 25 V CB 2.122 34.167 31.823 0.370 0.000 1.001 25 V HN -0.071 nan 8.190 nan 0.000 0.424 26 L N 4.700 126.057 121.223 0.224 0.000 2.410 26 L HA 0.401 4.741 4.340 0.000 0.000 0.273 26 L C 0.339 177.251 176.870 0.069 0.000 1.152 26 L CA 0.221 55.088 54.840 0.044 0.000 0.855 26 L CB 0.421 42.419 42.059 -0.102 0.000 1.129 26 L HN 0.649 nan 8.230 nan 0.000 0.463 27 E N 4.595 124.776 120.200 -0.032 0.000 2.216 27 E HA 0.213 4.563 4.350 0.000 0.000 0.260 27 E C -1.903 174.539 176.600 -0.263 0.000 0.880 27 E CA -1.770 54.574 56.400 -0.094 0.000 0.765 27 E CB 2.104 31.788 29.700 -0.026 0.000 1.174 27 E HN 0.331 nan 8.360 nan 0.000 0.417 28 P HA -0.235 nan 4.420 nan 0.000 0.216 28 P C 1.122 178.428 177.300 0.011 0.000 1.150 28 P CA 1.363 64.085 63.100 -0.631 0.000 0.843 28 P CB -0.093 31.054 31.700 -0.923 0.000 0.787 29 Y N -2.144 118.158 120.300 0.003 0.000 2.421 29 Y HA 0.032 4.582 4.550 0.000 0.000 0.292 29 Y C 1.905 177.836 175.900 0.051 0.000 1.136 29 Y CA 0.884 59.017 58.100 0.055 0.000 1.255 29 Y CB -1.233 37.204 38.460 -0.038 0.000 0.991 29 Y HN -0.111 nan 8.280 nan 0.000 0.552 30 M N 0.291 119.584 119.600 -0.511 0.000 2.357 30 M HA 0.076 4.556 4.480 0.000 0.000 0.266 30 M C 0.484 176.730 176.300 -0.090 0.000 1.095 30 M CA 1.340 56.430 55.300 -0.351 0.000 1.156 30 M CB 0.204 32.573 32.600 -0.385 0.000 1.365 30 M HN 0.324 nan 8.290 nan 0.000 0.447 31 T N -2.112 112.362 114.554 -0.133 0.000 3.466 31 T HA 0.311 4.661 4.350 0.000 0.000 0.297 31 T C -2.333 172.435 174.700 0.113 0.000 1.640 31 T CA -1.560 60.481 62.100 -0.098 0.000 1.631 31 T CB 0.323 68.965 68.868 -0.377 0.000 0.928 31 T HN -0.035 nan 8.240 nan 0.000 0.688 32 P HA -0.137 nan 4.420 nan 0.000 0.222 32 P C 1.885 179.399 177.300 0.358 0.000 1.147 32 P CA 0.973 64.277 63.100 0.340 0.000 0.790 32 P CB 0.028 31.799 31.700 0.119 0.000 0.780 33 S N -0.003 115.820 115.700 0.205 0.000 2.419 33 S HA -0.117 4.353 4.470 0.000 0.000 0.233 33 S C 1.975 176.685 174.600 0.183 0.000 1.016 33 S CA 0.915 59.215 58.200 0.165 0.000 0.974 33 S CB -1.630 61.633 63.200 0.106 0.000 0.786 33 S HN 0.125 nan 8.310 nan 0.000 0.492 34 L N -1.218 120.115 121.223 0.183 0.000 2.395 34 L HA 0.175 4.516 4.340 0.000 0.000 0.218 34 L C 1.758 178.762 176.870 0.223 0.000 1.130 34 L CA 0.832 55.740 54.840 0.114 0.000 0.826 34 L CB -0.348 41.582 42.059 -0.215 0.000 0.941 34 L HN 0.284 nan 8.230 nan 0.000 0.451 35 F N -0.711 119.464 119.950 0.375 0.000 2.602 35 F HA 0.063 4.590 4.527 0.000 0.000 0.284 35 F C 2.324 178.456 175.800 0.552 0.000 1.111 35 F CA 0.062 58.367 58.000 0.509 0.000 1.405 35 F CB 0.010 39.162 39.000 0.254 0.000 1.121 35 F HN -0.087 nan 8.300 nan 0.000 0.603 36 E N 0.685 121.259 120.200 0.623 0.000 2.153 36 E HA -0.170 4.180 4.350 0.000 0.000 0.194 36 E C -0.818 175.930 176.600 0.246 0.000 0.988 36 E CA 1.121 57.794 56.400 0.455 0.000 0.811 36 E CB -1.096 28.773 29.700 0.283 0.000 0.746 36 E HN 0.298 nan 8.360 nan 0.000 0.466 37 P HA -0.152 nan 4.420 nan 0.000 0.221 37 P C 0.437 177.605 177.300 -0.221 0.000 1.145 37 P CA 1.066 64.083 63.100 -0.139 0.000 0.795 37 P CB -0.039 31.465 31.700 -0.327 0.000 0.775 38 F N -1.085 118.926 119.950 0.101 0.000 2.780 38 F HA 0.068 4.595 4.527 0.000 0.000 0.299 38 F C 1.432 177.290 175.800 0.096 0.000 1.146 38 F CA 0.297 58.340 58.000 0.073 0.000 1.428 38 F CB -0.770 38.269 39.000 0.064 0.000 1.115 38 F HN -0.102 nan 8.300 nan 0.000 0.583 39 Q N 0.943 120.908 119.800 0.275 0.000 2.373 39 Q HA 0.093 4.433 4.340 0.000 0.000 0.255 39 Q C -0.267 175.816 176.000 0.138 0.000 0.980 39 Q CA 0.016 55.953 55.803 0.222 0.000 0.882 39 Q CB 0.482 29.362 28.738 0.236 0.000 1.249 39 Q HN 0.058 nan 8.270 nan 0.000 0.438 40 N N 1.555 120.325 118.700 0.117 0.000 2.707 40 N HA 0.212 4.952 4.740 0.000 0.000 0.235 40 N C 0.375 175.928 175.510 0.071 0.000 1.028 40 N CA 0.596 53.694 53.050 0.079 0.000 0.906 40 N CB 1.209 39.737 38.487 0.069 0.000 1.131 40 N HN 0.899 nan 8.380 nan 0.000 0.509 41 G N 3.194 112.031 108.800 0.062 0.000 2.634 41 G HA2 -0.399 3.561 3.960 0.000 0.000 0.318 41 G HA3 -0.399 3.561 3.960 0.000 0.000 0.318 41 G C 0.722 175.664 174.900 0.069 0.000 1.207 41 G CA 0.191 45.324 45.100 0.055 0.000 0.987 41 G HN 0.549 nan 8.290 nan 0.000 0.547 42 N N 2.082 120.821 118.700 0.065 0.000 2.280 42 N HA 0.156 4.896 4.740 0.000 0.000 0.192 42 N C -0.077 175.488 175.510 0.091 0.000 1.109 42 N CA 0.622 53.716 53.050 0.073 0.000 0.855 42 N CB 0.326 38.847 38.487 0.056 0.000 0.974 42 N HN 0.536 nan 8.380 nan 0.000 0.482 43 D N 0.883 121.338 120.400 0.092 0.000 2.280 43 D HA 0.146 4.786 4.640 0.000 0.000 0.243 43 D C 0.422 176.798 176.300 0.126 0.000 1.129 43 D CA -0.007 54.050 54.000 0.094 0.000 0.848 43 D CB 0.910 41.754 40.800 0.074 0.000 1.107 43 D HN -0.011 nan 8.370 nan 0.000 0.471 44 Q N 1.534 121.417 119.800 0.138 0.000 2.247 44 Q HA 0.033 4.374 4.340 0.000 0.000 0.204 44 Q C 1.541 177.595 176.000 0.089 0.000 0.872 44 Q CA -0.089 55.815 55.803 0.168 0.000 0.951 44 Q CB 0.459 29.341 28.738 0.239 0.000 1.099 44 Q HN 0.557 nan 8.270 nan 0.000 0.501 45 S N -0.550 115.191 115.700 0.067 0.000 2.442 45 S HA -0.085 4.385 4.470 0.000 0.000 0.236 45 S C 1.673 176.280 174.600 0.012 0.000 1.007 45 S CA 1.056 59.273 58.200 0.029 0.000 0.965 45 S CB -0.142 63.076 63.200 0.030 0.000 0.773 45 S HN 0.398 nan 8.310 nan 0.000 0.504 46 G N 0.744 109.570 108.800 0.042 0.000 3.189 46 G HA2 0.419 4.379 3.960 0.000 0.000 0.225 46 G HA3 0.419 4.379 3.960 0.000 0.000 0.225 46 G C 0.016 174.932 174.900 0.027 0.000 1.159 46 G CA -0.289 44.832 45.100 0.035 0.000 0.763 46 G HN 0.397 nan 8.290 nan 0.000 0.549 47 V N 2.237 122.166 119.914 0.024 0.000 2.488 47 V HA 0.211 4.332 4.120 0.000 0.000 0.277 47 V C -1.881 174.135 176.094 -0.130 0.000 1.046 47 V CA -1.663 60.640 62.300 0.004 0.000 0.986 47 V CB 1.342 33.172 31.823 0.012 0.000 0.989 47 V HN 0.053 nan 8.190 nan 0.000 0.475 48 P HA 0.052 nan 4.420 nan 0.000 0.268 48 P C 0.703 178.013 177.300 0.016 0.000 1.205 48 P CA 0.013 63.045 63.100 -0.114 0.000 0.771 48 P CB 0.668 32.274 31.700 -0.157 0.000 0.858 49 V N -1.111 118.758 119.914 -0.076 0.000 3.506 49 V HA 0.166 4.286 4.120 0.000 0.000 0.263 49 V C 0.095 176.148 176.094 -0.069 0.000 1.203 49 V CA 0.808 63.009 62.300 -0.165 0.000 1.133 49 V CB -0.966 30.725 31.823 -0.220 0.000 0.802 49 V HN 0.581 nan 8.190 nan 0.000 0.459 50 D N -2.083 118.406 120.400 0.148 0.000 2.665 50 D HA 0.165 4.805 4.640 0.000 0.000 0.287 50 D C 0.700 177.197 176.300 0.329 0.000 1.266 50 D CA -0.142 53.978 54.000 0.201 0.000 0.830 50 D CB 1.116 42.025 40.800 0.183 0.000 1.356 50 D HN -0.027 nan 8.370 nan 0.000 0.437 51 E N -1.021 119.343 120.200 0.274 0.000 2.110 51 E HA -0.241 4.109 4.350 0.000 0.000 0.193 51 E C 1.201 177.874 176.600 0.121 0.000 0.988 51 E CA 0.862 57.402 56.400 0.233 0.000 0.804 51 E CB -0.140 29.688 29.700 0.213 0.000 0.745 51 E HN 0.473 nan 8.360 nan 0.000 0.458 52 Y N 0.477 120.711 120.300 -0.111 0.000 2.081 52 Y HA -0.294 4.256 4.550 0.000 0.000 0.280 52 Y C 2.002 177.654 175.900 -0.412 0.000 1.163 52 Y CA 2.602 60.382 58.100 -0.533 0.000 1.135 52 Y CB -0.346 37.847 38.460 -0.444 0.000 0.970 52 Y HN 0.216 nan 8.280 nan 0.000 0.498 53 H N -2.809 116.325 119.070 0.108 0.000 2.436 53 H HA -0.102 4.454 4.556 0.000 0.000 0.294 53 H C 1.673 176.951 175.328 -0.084 0.000 1.048 53 H CA 1.458 57.517 56.048 0.018 0.000 1.353 53 H CB -0.590 29.189 29.762 0.028 0.000 1.414 53 H HN 0.567 nan 8.280 nan 0.000 0.536 54 W N 1.755 122.981 121.300 -0.122 0.000 2.355 54 W HA -0.238 4.423 4.660 0.000 0.000 0.309 54 W C 2.494 178.855 176.519 -0.263 0.000 1.206 54 W CA 2.589 59.764 57.345 -0.283 0.000 1.284 54 W CB -0.458 28.822 29.460 -0.299 0.000 1.145 54 W HN 0.202 nan 8.180 nan 0.000 0.502 55 T N -1.613 112.960 114.554 0.032 0.000 2.867 55 T HA -0.287 4.064 4.350 0.000 0.000 0.268 55 T C 1.740 176.251 174.700 -0.316 0.000 1.057 55 T CA 1.639 63.640 62.100 -0.165 0.000 1.136 55 T CB -0.695 68.097 68.868 -0.128 0.000 0.874 55 T HN 0.462 nan 8.240 nan 0.000 0.466 56 Q N 0.704 120.290 119.800 -0.357 0.000 2.079 56 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 56 Q C 2.284 178.137 176.000 -0.245 0.000 0.974 56 Q CA 1.743 57.347 55.803 -0.332 0.000 0.840 56 Q CB -0.368 28.158 28.738 -0.353 0.000 0.898 56 Q HN 0.575 nan 8.270 nan 0.000 0.430 57 T N 1.110 115.511 114.554 -0.255 0.000 2.821 57 T HA -0.067 4.283 4.350 0.000 0.000 0.267 57 T C 1.699 176.264 174.700 -0.225 0.000 1.046 57 T CA 0.915 62.876 62.100 -0.231 0.000 1.139 57 T CB -0.035 68.640 68.868 -0.323 0.000 0.871 57 T HN 0.231 nan 8.240 nan 0.000 0.454 58 L N 0.108 121.129 121.223 -0.338 0.000 2.270 58 L HA 0.259 4.599 4.340 0.000 0.000 0.210 58 L C 1.450 178.179 176.870 -0.236 0.000 1.104 58 L CA 0.223 54.869 54.840 -0.324 0.000 0.804 58 L CB -0.754 40.963 42.059 -0.571 0.000 0.937 58 L HN 0.481 nan 8.230 nan 0.000 0.450 59 G N -0.091 108.574 108.800 -0.225 0.000 2.781 59 G HA2 -0.217 3.743 3.960 0.000 0.000 0.683 59 G HA3 -0.217 3.743 3.960 0.000 0.000 0.683 59 G C 0.330 175.138 174.900 -0.153 0.000 1.390 59 G CA -0.325 44.675 45.100 -0.167 0.000 0.850 59 G HN -0.026 nan 8.290 nan 0.000 0.557 60 K N 0.406 120.740 120.400 -0.109 0.000 2.057 60 K HA -0.069 4.251 4.320 0.000 0.000 0.207 60 K C 2.357 178.922 176.600 -0.058 0.000 1.049 60 K CA 2.052 58.295 56.287 -0.074 0.000 0.931 60 K CB -0.197 32.275 32.500 -0.047 0.000 0.714 60 K HN 0.742 nan 8.250 nan 0.000 0.440 61 E N 0.581 120.744 120.200 -0.061 0.000 2.047 61 E HA -0.128 4.223 4.350 0.000 0.000 0.191 61 E C 2.085 178.647 176.600 -0.064 0.000 0.987 61 E CA 1.055 57.427 56.400 -0.047 0.000 0.799 61 E CB -0.099 29.576 29.700 -0.042 0.000 0.752 61 E HN 0.279 nan 8.360 nan 0.000 0.449 62 A N 1.502 124.260 122.820 -0.102 0.000 1.898 62 A HA -0.075 4.245 4.320 0.000 0.000 0.216 62 A C 2.385 179.871 177.584 -0.163 0.000 1.181 62 A CA 1.589 53.546 52.037 -0.133 0.000 0.620 62 A CB -0.605 18.291 19.000 -0.174 0.000 0.819 62 A HN 0.284 nan 8.150 nan 0.000 0.442 63 A N -0.432 122.271 122.820 -0.194 0.000 1.883 63 A HA -0.077 4.243 4.320 0.000 0.000 0.217 63 A C 2.138 179.701 177.584 -0.035 0.000 1.186 63 A CA 1.801 53.742 52.037 -0.161 0.000 0.624 63 A CB -0.660 18.270 19.000 -0.116 0.000 0.822 63 A HN 0.652 nan 8.150 nan 0.000 0.444 64 L N -0.030 121.174 121.223 -0.032 0.000 2.083 64 L HA -0.114 4.226 4.340 0.000 0.000 0.209 64 L C 2.498 179.341 176.870 -0.046 0.000 1.083 64 L CA 2.402 57.231 54.840 -0.019 0.000 0.752 64 L CB -0.593 41.491 42.059 0.041 0.000 0.899 64 L HN 0.523 nan 8.230 nan 0.000 0.433 65 R N -0.349 120.131 120.500 -0.033 0.000 2.073 65 R HA -0.160 4.180 4.340 0.000 0.000 0.234 65 R C 2.270 178.552 176.300 -0.031 0.000 1.134 65 R CA 2.206 58.294 56.100 -0.020 0.000 0.952 65 R CB -0.448 29.840 30.300 -0.020 0.000 0.850 65 R HN 0.459 nan 8.270 nan 0.000 0.433 66 I N 0.768 121.320 120.570 -0.030 0.000 2.286 66 I HA -0.246 3.924 4.170 0.000 0.000 0.245 66 I C 2.203 178.285 176.117 -0.059 0.000 1.104 66 I CA 0.976 62.285 61.300 0.015 0.000 1.397 66 I CB -0.126 37.942 38.000 0.112 0.000 1.072 66 I HN 0.217 nan 8.210 nan 0.000 0.417 67 L N -0.041 121.066 121.223 -0.193 0.000 2.141 67 L HA -0.210 4.130 4.340 0.000 0.000 0.209 67 L C 2.624 178.947 176.870 -0.911 0.000 1.094 67 L CA 0.981 55.402 54.840 -0.699 0.000 0.763 67 L CB -0.451 40.991 42.059 -1.029 0.000 0.908 67 L HN 0.252 nan 8.230 nan 0.000 0.437 68 Q N 0.734 120.266 119.800 -0.446 0.000 2.096 68 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 68 Q C 2.153 178.178 176.000 0.041 0.000 0.982 68 Q CA 1.816 57.590 55.803 -0.049 0.000 0.850 68 Q CB -0.086 28.722 28.738 0.115 0.000 0.901 68 Q HN 0.258 nan 8.270 nan 0.000 0.422 69 K N -1.366 119.046 120.400 0.020 0.000 2.026 69 K HA -0.258 4.062 4.320 0.000 0.000 0.208 69 K C 2.118 178.786 176.600 0.113 0.000 1.048 69 K CA 1.620 57.956 56.287 0.082 0.000 0.929 69 K CB -0.313 32.228 32.500 0.068 0.000 0.713 69 K HN 0.377 nan 8.250 nan 0.000 0.439 70 H N -0.363 118.671 119.070 -0.059 0.000 2.293 70 H HA -0.167 4.389 4.556 0.000 0.000 0.300 70 H C 1.627 177.078 175.328 0.205 0.000 1.082 70 H CA 2.443 58.487 56.048 -0.008 0.000 1.308 70 H CB -0.282 29.359 29.762 -0.201 0.000 1.375 70 H HN 0.304 nan 8.280 nan 0.000 0.495 71 W N 0.706 122.007 121.300 0.002 0.000 2.342 71 W HA -0.146 4.514 4.660 -0.000 0.000 0.297 71 W C 2.810 179.254 176.519 -0.126 0.000 1.213 71 W CA 1.683 58.945 57.345 -0.139 0.000 1.251 71 W CB -1.501 27.593 29.460 -0.609 0.000 1.136 71 W HN 0.474 nan 8.180 nan 0.000 0.526 72 S N -0.898 114.879 115.700 0.127 0.000 2.527 72 S HA -0.062 4.408 4.470 0.000 0.000 0.222 72 S C 1.477 176.242 174.600 0.275 0.000 0.985 72 S CA 1.366 59.751 58.200 0.308 0.000 0.921 72 S CB -0.531 62.890 63.200 0.369 0.000 0.772 72 S HN 0.258 nan 8.310 nan 0.000 0.529 73 T N -4.435 110.240 114.554 0.201 0.000 2.964 73 T HA 0.159 4.509 4.350 0.000 0.000 0.250 73 T C 1.352 176.106 174.700 0.089 0.000 0.982 73 T CA -0.246 61.937 62.100 0.138 0.000 0.959 73 T CB -0.785 68.168 68.868 0.141 0.000 1.141 73 T HN 0.518 nan 8.240 nan 0.000 0.494 74 W N 2.082 123.265 121.300 -0.196 0.000 2.358 74 W HA 0.194 4.854 4.660 0.000 0.000 0.303 74 W C -0.537 175.715 176.519 -0.445 0.000 1.208 74 W CA 0.464 57.608 57.345 -0.335 0.000 1.274 74 W CB 0.196 29.317 29.460 -0.565 0.000 1.138 74 W HN 0.087 nan 8.180 nan 0.000 0.515 75 I N 1.894 122.077 120.570 -0.646 0.000 2.533 75 I HA 0.186 4.356 4.170 0.000 0.000 0.290 75 I C 0.363 176.280 176.117 -0.333 0.000 1.056 75 I CA -0.249 60.580 61.300 -0.785 0.000 1.057 75 I CB 1.343 38.392 38.000 -1.586 0.000 1.240 75 I HN -0.202 nan 8.210 nan 0.000 0.423 76 T N 0.390 114.779 114.554 -0.274 0.000 2.742 76 T HA 0.376 4.726 4.350 0.000 0.000 0.282 76 T C 0.848 175.062 174.700 -0.810 0.000 1.025 76 T CA -0.561 61.292 62.100 -0.412 0.000 1.020 76 T CB 2.089 70.798 68.868 -0.266 0.000 1.317 76 T HN 0.618 nan 8.240 nan 0.000 0.538 77 E N -0.199 119.085 120.200 -1.526 0.000 2.160 77 E HA -0.234 4.116 4.350 0.000 0.000 0.195 77 E C 1.869 178.177 176.600 -0.487 0.000 0.991 77 E CA 1.275 56.874 56.400 -1.335 0.000 0.810 77 E CB -0.039 28.870 29.700 -1.319 0.000 0.742 77 E HN 0.492 nan 8.360 nan 0.000 0.466 78 Q N 0.689 120.277 119.800 -0.354 0.000 2.124 78 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 78 Q C 1.738 177.660 176.000 -0.130 0.000 0.977 78 Q CA 1.215 56.907 55.803 -0.185 0.000 0.850 78 Q CB -0.232 28.424 28.738 -0.138 0.000 0.901 78 Q HN 0.473 nan 8.270 nan 0.000 0.429 79 D N -0.302 120.002 120.400 -0.159 0.000 2.117 79 D HA -0.133 4.507 4.640 0.000 0.000 0.197 79 D C 1.792 177.838 176.300 -0.424 0.000 0.987 79 D CA 0.851 54.730 54.000 -0.201 0.000 0.829 79 D CB -0.193 40.440 40.800 -0.278 0.000 0.961 79 D HN 0.214 nan 8.370 nan 0.000 0.460 80 F N 1.847 121.563 119.950 -0.390 0.000 2.186 80 F HA -0.118 4.409 4.527 0.000 0.000 0.299 80 F C 2.404 178.050 175.800 -0.258 0.000 1.090 80 F CA 0.887 58.689 58.000 -0.331 0.000 1.307 80 F CB -0.035 38.859 39.000 -0.178 0.000 1.019 80 F HN -0.163 nan 8.300 nan 0.000 0.489 81 K N 0.081 120.459 120.400 -0.038 0.000 2.057 81 K HA -0.232 4.088 4.320 0.000 0.000 0.207 81 K C 2.003 178.563 176.600 -0.066 0.000 1.049 81 K CA 1.352 57.610 56.287 -0.047 0.000 0.931 81 K CB -0.868 31.602 32.500 -0.050 0.000 0.714 81 K HN 0.385 nan 8.250 nan 0.000 0.440 82 Q N 0.921 120.676 119.800 -0.075 0.000 2.119 82 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 82 Q C 2.212 178.161 176.000 -0.084 0.000 0.972 82 Q CA 0.850 56.655 55.803 0.005 0.000 0.847 82 Q CB -0.016 28.826 28.738 0.172 0.000 0.903 82 Q HN 0.269 nan 8.270 nan 0.000 0.433 83 I N 0.038 120.374 120.570 -0.390 0.000 2.179 83 I HA -0.293 3.877 4.170 0.000 0.000 0.242 83 I C 2.619 178.573 176.117 -0.271 0.000 1.088 83 I CA 1.225 62.190 61.300 -0.559 0.000 1.357 83 I CB -0.394 37.036 38.000 -0.950 0.000 1.051 83 I HN 0.218 nan 8.210 nan 0.000 0.409 84 S N 0.974 116.563 115.700 -0.185 0.000 2.359 84 S HA -0.215 4.255 4.470 0.000 0.000 0.224 84 S C 1.873 176.454 174.600 -0.032 0.000 1.035 84 S CA 1.892 60.042 58.200 -0.083 0.000 1.018 84 S CB -0.335 62.841 63.200 -0.040 0.000 0.876 84 S HN 0.403 nan 8.310 nan 0.000 0.448 85 N N 1.293 119.983 118.700 -0.016 0.000 2.205 85 N HA 0.004 4.744 4.740 0.000 0.000 0.186 85 N C 1.395 176.938 175.510 0.056 0.000 1.015 85 N CA 0.867 53.931 53.050 0.023 0.000 0.862 85 N CB -0.495 38.011 38.487 0.032 0.000 0.986 85 N HN 0.443 nan 8.380 nan 0.000 0.429 86 L N -0.641 120.623 121.223 0.068 0.000 2.599 86 L HA 0.142 4.482 4.340 0.000 0.000 0.230 86 L C 1.137 178.082 176.870 0.126 0.000 1.141 86 L CA 0.265 55.184 54.840 0.132 0.000 0.877 86 L CB -0.325 41.867 42.059 0.221 0.000 1.009 86 L HN 0.223 nan 8.230 nan 0.000 0.447 87 G N 0.171 109.012 108.800 0.069 0.000 2.141 87 G HA2 -0.252 3.709 3.960 0.000 0.000 0.242 87 G HA3 -0.252 3.709 3.960 0.000 0.000 0.242 87 G C 0.154 175.081 174.900 0.045 0.000 0.982 87 G CA -0.271 44.874 45.100 0.076 0.000 0.662 87 G HN 0.217 nan 8.290 nan 0.000 0.527 88 L N 0.280 121.483 121.223 -0.034 0.000 2.418 88 L HA 0.491 4.831 4.340 0.000 0.000 0.265 88 L C 1.211 178.007 176.870 -0.123 0.000 1.143 88 L CA -0.176 54.586 54.840 -0.131 0.000 0.809 88 L CB 0.905 42.793 42.059 -0.284 0.000 1.124 88 L HN 0.310 nan 8.230 nan 0.000 0.456 89 N N 0.616 119.239 118.700 -0.127 0.000 2.170 89 N HA 0.169 4.909 4.740 0.000 0.000 0.222 89 N C -0.628 174.837 175.510 -0.076 0.000 1.218 89 N CA -0.209 52.809 53.050 -0.054 0.000 0.889 89 N CB 0.609 39.133 38.487 0.062 0.000 1.083 89 N HN 0.426 nan 8.380 nan 0.000 0.520 90 F N 0.708 120.433 119.950 -0.374 0.000 2.672 90 F HA 0.583 5.111 4.527 0.000 0.000 0.311 90 F C -1.830 173.713 175.800 -0.428 0.000 1.113 90 F CA -1.032 56.699 58.000 -0.448 0.000 0.996 90 F CB 1.415 40.037 39.000 -0.630 0.000 1.286 90 F HN -0.030 nan 8.300 nan 0.000 0.441 91 V N 2.694 121.937 119.914 -1.119 0.000 2.876 91 V HA 0.722 4.842 4.120 0.000 0.000 0.312 91 V C -1.299 174.097 176.094 -1.163 0.000 1.085 91 V CA -0.994 60.773 62.300 -0.889 0.000 0.945 91 V CB 1.864 33.329 31.823 -0.596 0.000 1.017 91 V HN 1.046 nan 8.190 nan 0.000 0.428 92 R N 3.116 123.291 120.500 -0.542 0.000 2.393 92 R HA 0.753 5.093 4.340 0.000 0.000 0.310 92 R C -1.239 175.039 176.300 -0.038 0.000 0.968 92 R CA -0.737 55.255 56.100 -0.179 0.000 0.867 92 R CB 1.476 31.857 30.300 0.134 0.000 1.124 92 R HN 0.902 nan 8.270 nan 0.000 0.450 93 I N 6.972 127.569 120.570 0.044 0.000 2.405 93 I HA 0.324 4.494 4.170 0.000 0.000 0.280 93 I C -2.219 173.975 176.117 0.129 0.000 1.027 93 I CA -2.536 58.816 61.300 0.086 0.000 1.161 93 I CB 1.814 39.870 38.000 0.093 0.000 1.300 93 I HN 0.416 nan 8.210 nan 0.000 0.463 94 P HA 0.332 nan 4.420 nan 0.000 0.271 94 P C -0.657 176.704 177.300 0.102 0.000 1.216 94 P CA -0.008 63.125 63.100 0.056 0.000 0.771 94 P CB 1.214 32.749 31.700 -0.273 0.000 0.864 95 I N 1.346 121.959 120.570 0.072 0.000 2.827 95 I HA 0.601 4.772 4.170 0.000 0.000 0.298 95 I C -0.066 175.907 176.117 -0.240 0.000 1.235 95 I CA -0.763 60.493 61.300 -0.073 0.000 1.021 95 I CB 2.103 40.038 38.000 -0.109 0.000 1.259 95 I HN 0.408 nan 8.210 nan 0.000 0.427 96 G N 3.571 111.926 108.800 -0.742 0.000 2.504 96 G HA2 0.177 4.137 3.960 0.000 0.000 0.288 96 G HA3 0.177 4.137 3.960 0.000 0.000 0.288 96 G C 0.100 174.424 174.900 -0.959 0.000 1.182 96 G CA -0.129 44.168 45.100 -1.339 0.000 0.894 96 G HN 0.809 nan 8.290 nan 0.000 0.521 97 Y N -1.490 118.515 120.300 -0.492 0.000 2.274 97 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 97 Y C 2.215 178.098 175.900 -0.029 0.000 1.145 97 Y CA 1.483 59.541 58.100 -0.070 0.000 1.203 97 Y CB -0.665 37.847 38.460 0.087 0.000 0.984 97 Y HN 0.671 nan 8.280 nan 0.000 0.533 98 W N 0.859 121.610 121.300 -0.915 0.000 2.611 98 W HA 0.186 4.846 4.660 -0.000 0.000 0.251 98 W C 2.006 178.298 176.519 -0.379 0.000 1.265 98 W CA 0.749 57.661 57.345 -0.722 0.000 1.295 98 W CB -0.885 27.917 29.460 -1.096 0.000 1.129 98 W HN 0.121 nan 8.180 nan 0.000 0.630 99 A N 0.108 122.524 122.820 -0.674 0.000 2.070 99 A HA -0.014 4.306 4.320 0.000 0.000 0.220 99 A C 1.498 178.622 177.584 -0.766 0.000 1.159 99 A CA 1.318 52.885 52.037 -0.784 0.000 0.656 99 A CB -0.846 17.431 19.000 -1.205 0.000 0.800 99 A HN 0.427 nan 8.150 nan 0.000 0.453 100 F N -1.950 117.912 119.950 -0.146 0.000 2.592 100 F HA 0.312 4.840 4.527 0.000 0.000 0.280 100 F C 0.971 176.782 175.800 0.017 0.000 1.083 100 F CA 0.363 58.325 58.000 -0.064 0.000 1.365 100 F CB 0.446 39.409 39.000 -0.062 0.000 1.100 100 F HN 0.205 nan 8.300 nan 0.000 0.633 101 Q N 0.828 120.786 119.800 0.262 0.000 2.295 101 Q HA 0.512 4.853 4.340 0.000 0.000 0.268 101 Q C -1.849 174.359 176.000 0.346 0.000 1.010 101 Q CA -0.420 55.542 55.803 0.265 0.000 0.856 101 Q CB 2.015 30.914 28.738 0.267 0.000 1.349 101 Q HN 0.122 nan 8.270 nan 0.000 0.412 102 L N 3.914 125.303 121.223 0.277 0.000 2.322 102 L HA 0.516 4.856 4.340 0.000 0.000 0.279 102 L C -0.136 176.914 176.870 0.300 0.000 1.036 102 L CA -0.843 54.194 54.840 0.329 0.000 0.807 102 L CB 1.189 43.381 42.059 0.222 0.000 1.226 102 L HN 0.558 nan 8.230 nan 0.000 0.433 103 L N 1.420 122.860 121.223 0.360 0.000 2.472 103 L HA 0.090 4.430 4.340 0.000 0.000 0.260 103 L C 1.075 178.042 176.870 0.162 0.000 1.209 103 L CA -0.460 54.518 54.840 0.229 0.000 0.817 103 L CB 0.475 42.675 42.059 0.234 0.000 1.106 103 L HN 0.653 nan 8.230 nan 0.000 0.479 104 D N 0.272 120.738 120.400 0.109 0.000 2.116 104 D HA -0.170 4.470 4.640 0.000 0.000 0.193 104 D C 0.954 177.290 176.300 0.060 0.000 0.998 104 D CA 1.736 55.781 54.000 0.075 0.000 0.836 104 D CB -0.019 40.813 40.800 0.054 0.000 0.951 104 D HN 0.442 nan 8.370 nan 0.000 0.449 105 N N 1.363 120.101 118.700 0.062 0.000 2.380 105 N HA 0.016 4.756 4.740 0.000 0.000 0.255 105 N C -0.708 174.800 175.510 -0.003 0.000 1.158 105 N CA -0.118 52.948 53.050 0.026 0.000 0.878 105 N CB 0.599 39.100 38.487 0.023 0.000 1.138 105 N HN 0.082 nan 8.380 nan 0.000 0.509 106 D N 1.313 121.731 120.400 0.030 0.000 2.424 106 D HA 0.053 4.693 4.640 0.000 0.000 0.244 106 D C -1.038 175.109 176.300 -0.256 0.000 1.134 106 D CA -1.209 52.755 54.000 -0.059 0.000 0.881 106 D CB 1.506 42.416 40.800 0.184 0.000 1.191 106 D HN 0.143 nan 8.370 nan 0.000 0.445 107 P HA -0.049 nan 4.420 nan 0.000 0.240 107 P C -0.019 177.020 177.300 -0.436 0.000 1.190 107 P CA 0.142 62.895 63.100 -0.578 0.000 0.781 107 P CB 0.225 31.399 31.700 -0.876 0.000 0.931 108 Y N 1.251 121.334 120.300 -0.362 0.000 2.652 108 Y HA 0.106 4.656 4.550 0.000 0.000 0.344 108 Y C 1.556 177.413 175.900 -0.071 0.000 1.254 108 Y CA -0.366 57.557 58.100 -0.295 0.000 1.480 108 Y CB -0.123 38.057 38.460 -0.466 0.000 1.345 108 Y HN -0.188 nan 8.280 nan 0.000 0.617 109 V N 0.060 120.116 119.914 0.237 0.000 2.850 109 V HA 0.611 4.731 4.120 0.000 0.000 0.315 109 V C -0.515 175.787 176.094 0.347 0.000 1.064 109 V CA -1.214 61.232 62.300 0.244 0.000 0.979 109 V CB 1.738 33.689 31.823 0.212 0.000 1.039 109 V HN 0.789 nan 8.190 nan 0.000 0.452 110 Q N 0.805 120.755 119.800 0.250 0.000 2.385 110 Q HA 0.767 5.107 4.340 0.000 0.000 0.262 110 Q C 0.733 176.821 176.000 0.146 0.000 1.050 110 Q CA -0.355 55.526 55.803 0.131 0.000 0.903 110 Q CB 1.864 30.615 28.738 0.021 0.000 1.325 110 Q HN 1.440 nan 8.270 nan 0.000 0.485 111 G N -0.302 108.421 108.800 -0.128 0.000 2.318 111 G HA2 -0.199 3.761 3.960 0.000 0.000 0.172 111 G HA3 -0.199 3.761 3.960 0.000 0.000 0.172 111 G C 0.547 175.098 174.900 -0.581 0.000 1.002 111 G CA -0.012 44.998 45.100 -0.150 0.000 0.697 111 G HN 0.470 nan 8.290 nan 0.000 0.483 112 Q N 0.607 119.787 119.800 -1.033 0.000 2.167 112 Q HA 0.167 4.507 4.340 0.000 0.000 0.202 112 Q C 2.658 177.953 176.000 -1.176 0.000 0.970 112 Q CA 1.703 56.602 55.803 -1.507 0.000 0.855 112 Q CB -0.287 27.489 28.738 -1.603 0.000 0.911 112 Q HN 0.492 nan 8.270 nan 0.000 0.438 113 V N 0.920 120.326 119.914 -0.847 0.000 2.332 113 V HA -0.330 3.790 4.120 0.000 0.000 0.248 113 V C 2.380 178.185 176.094 -0.481 0.000 1.055 113 V CA 2.118 64.038 62.300 -0.633 0.000 1.038 113 V CB -0.676 30.875 31.823 -0.453 0.000 0.651 113 V HN 0.492 nan 8.190 nan 0.000 0.450 114 Q N -0.804 118.733 119.800 -0.439 0.000 2.112 114 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 114 Q C 2.190 177.865 176.000 -0.542 0.000 0.987 114 Q CA 2.441 57.977 55.803 -0.446 0.000 0.858 114 Q CB -0.211 28.238 28.738 -0.482 0.000 0.905 114 Q HN 0.755 nan 8.270 nan 0.000 0.420 115 Y N -0.149 119.899 120.300 -0.420 0.000 2.286 115 Y HA -0.153 4.397 4.550 0.000 0.000 0.293 115 Y C 2.076 177.734 175.900 -0.403 0.000 1.124 115 Y CA 0.689 58.598 58.100 -0.318 0.000 1.178 115 Y CB -0.247 38.103 38.460 -0.182 0.000 1.010 115 Y HN 0.191 nan 8.280 nan 0.000 0.536 116 L N 0.789 121.707 121.223 -0.509 0.000 2.013 116 L HA -0.240 4.101 4.340 0.000 0.000 0.212 116 L C 1.899 178.531 176.870 -0.398 0.000 1.073 116 L CA 1.979 56.548 54.840 -0.453 0.000 0.753 116 L CB -0.620 41.053 42.059 -0.643 0.000 0.890 116 L HN 0.219 nan 8.230 nan 0.000 0.432 117 E N -0.770 119.208 120.200 -0.371 0.000 2.152 117 E HA -0.206 4.144 4.350 0.000 0.000 0.192 117 E C 2.116 178.497 176.600 -0.365 0.000 0.983 117 E CA 1.010 57.239 56.400 -0.284 0.000 0.818 117 E CB -0.065 29.560 29.700 -0.125 0.000 0.758 117 E HN 0.524 nan 8.360 nan 0.000 0.467 118 K N 0.790 120.884 120.400 -0.509 0.000 2.057 118 K HA -0.126 4.194 4.320 0.000 0.000 0.207 118 K C 2.215 178.011 176.600 -1.341 0.000 1.049 118 K CA 1.180 56.934 56.287 -0.888 0.000 0.931 118 K CB -0.151 31.767 32.500 -0.969 0.000 0.714 118 K HN 0.038 nan 8.250 nan 0.000 0.440 119 A N 1.400 123.685 122.820 -0.892 0.000 1.933 119 A HA -0.142 4.178 4.320 0.000 0.000 0.218 119 A C 2.109 179.406 177.584 -0.479 0.000 1.175 119 A CA 1.285 52.993 52.037 -0.548 0.000 0.628 119 A CB -0.656 18.450 19.000 0.177 0.000 0.814 119 A HN 0.167 nan 8.150 nan 0.000 0.444 120 L N -0.830 120.172 121.223 -0.367 0.000 2.083 120 L HA -0.130 4.210 4.340 0.000 0.000 0.209 120 L C 2.803 179.580 176.870 -0.155 0.000 1.083 120 L CA 1.085 55.780 54.840 -0.242 0.000 0.752 120 L CB -0.794 41.060 42.059 -0.341 0.000 0.899 120 L HN 0.495 nan 8.230 nan 0.000 0.433 121 G N -0.764 107.896 108.800 -0.234 0.000 2.402 121 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 121 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 121 G C 1.146 175.983 174.900 -0.106 0.000 1.162 121 G CA 0.150 45.161 45.100 -0.147 0.000 0.777 121 G HN 0.264 nan 8.290 nan 0.000 0.539 122 W N 1.214 122.305 121.300 -0.348 0.000 2.363 122 W HA 0.131 4.791 4.660 0.000 0.000 0.296 122 W C 2.851 179.068 176.519 -0.503 0.000 1.212 122 W CA 0.564 57.593 57.345 -0.527 0.000 1.260 122 W CB -1.208 27.666 29.460 -0.976 0.000 1.131 122 W HN 0.328 nan 8.180 nan 0.000 0.530 123 A N 0.589 123.228 122.820 -0.301 0.000 1.877 123 A HA -0.221 4.099 4.320 0.000 0.000 0.216 123 A C 2.207 179.811 177.584 0.034 0.000 1.186 123 A CA 2.168 54.204 52.037 -0.003 0.000 0.620 123 A CB -0.987 18.035 19.000 0.037 0.000 0.822 123 A HN 0.257 nan 8.150 nan 0.000 0.443 124 R N -0.064 120.445 120.500 0.016 0.000 2.083 124 R HA -0.190 4.151 4.340 0.000 0.000 0.237 124 R C 2.271 178.596 176.300 0.042 0.000 1.137 124 R CA 2.059 58.184 56.100 0.042 0.000 0.951 124 R CB -0.281 30.047 30.300 0.046 0.000 0.851 124 R HN 0.538 nan 8.270 nan 0.000 0.434 125 K N -0.222 120.203 120.400 0.042 0.000 2.211 125 K HA -0.074 4.246 4.320 0.000 0.000 0.203 125 K C 0.718 177.344 176.600 0.044 0.000 1.050 125 K CA 1.459 57.773 56.287 0.046 0.000 0.945 125 K CB 0.142 32.678 32.500 0.061 0.000 0.732 125 K HN 0.244 nan 8.250 nan 0.000 0.451 126 N N 1.216 119.950 118.700 0.056 0.000 2.214 126 N HA 0.032 4.772 4.740 0.000 0.000 0.214 126 N C -0.842 174.699 175.510 0.051 0.000 1.132 126 N CA 0.065 53.149 53.050 0.057 0.000 0.856 126 N CB 0.584 39.124 38.487 0.090 0.000 1.020 126 N HN 0.188 nan 8.380 nan 0.000 0.509 127 N N 0.822 119.553 118.700 0.052 0.000 2.740 127 N HA -0.184 4.556 4.740 0.000 0.000 0.248 127 N C -0.680 174.862 175.510 0.053 0.000 1.062 127 N CA 0.735 53.818 53.050 0.054 0.000 0.704 127 N CB -1.443 37.072 38.487 0.047 0.000 0.968 127 N HN 0.415 nan 8.380 nan 0.000 0.547 128 I N 0.720 121.321 120.570 0.051 0.000 2.441 128 I HA 0.331 4.501 4.170 0.000 0.000 0.295 128 I C 0.723 176.834 176.117 -0.010 0.000 0.994 128 I CA -0.689 60.617 61.300 0.011 0.000 1.144 128 I CB 1.393 39.410 38.000 0.029 0.000 1.314 128 I HN -0.185 nan 8.210 nan 0.000 0.445 129 R N 4.366 124.825 120.500 -0.068 0.000 2.596 129 R HA 0.767 5.108 4.340 0.000 0.000 0.267 129 R C -0.932 175.177 176.300 -0.318 0.000 1.026 129 R CA -0.888 55.161 56.100 -0.085 0.000 1.087 129 R CB 1.672 31.935 30.300 -0.062 0.000 1.132 129 R HN 0.308 nan 8.270 nan 0.000 0.531 130 V N 1.014 120.785 119.914 -0.237 0.000 2.841 130 V HA 0.406 4.527 4.120 0.000 0.000 0.310 130 V C -1.090 174.985 176.094 -0.030 0.000 1.090 130 V CA -0.946 61.127 62.300 -0.379 0.000 0.930 130 V CB 2.425 34.148 31.823 -0.168 0.000 1.014 130 V HN 0.549 nan 8.190 nan 0.000 0.425 131 W N 3.569 124.690 121.300 -0.297 0.000 2.520 131 W HA 0.687 5.347 4.660 0.000 0.000 0.323 131 W C -0.269 176.213 176.519 -0.062 0.000 1.062 131 W CA -1.552 55.785 57.345 -0.013 0.000 1.215 131 W CB 1.137 30.706 29.460 0.181 0.000 1.340 131 W HN 0.322 nan 8.180 nan 0.000 0.516 132 I N 2.883 123.561 120.570 0.180 0.000 2.331 132 I HA 0.084 4.254 4.170 0.000 0.000 0.292 132 I C -0.213 175.980 176.117 0.127 0.000 0.998 132 I CA -0.261 61.085 61.300 0.076 0.000 1.267 132 I CB 1.139 39.112 38.000 -0.044 0.000 1.386 132 I HN 0.249 nan 8.210 nan 0.000 0.476 133 D N 6.935 127.431 120.400 0.159 0.000 2.481 133 D HA 0.249 4.889 4.640 0.000 0.000 0.246 133 D C -0.992 175.412 176.300 0.175 0.000 1.109 133 D CA -0.626 53.496 54.000 0.202 0.000 0.845 133 D CB 1.527 42.534 40.800 0.345 0.000 1.160 133 D HN 0.247 nan 8.370 nan 0.000 0.534 134 L N 4.729 126.023 121.223 0.119 0.000 2.433 134 L HA 0.241 4.582 4.340 0.000 0.000 0.284 134 L C 0.353 177.302 176.870 0.132 0.000 1.120 134 L CA 0.412 55.311 54.840 0.097 0.000 0.879 134 L CB 0.142 42.234 42.059 0.054 0.000 1.232 134 L HN 0.650 nan 8.230 nan 0.000 0.454 135 H N 2.620 121.710 119.070 0.034 0.000 2.547 135 H HA 0.429 4.985 4.556 0.000 0.000 0.272 135 H C 0.515 175.887 175.328 0.073 0.000 0.971 135 H CA 0.559 56.651 56.048 0.074 0.000 1.245 135 H CB 0.654 30.491 29.762 0.124 0.000 1.440 135 H HN 0.614 nan 8.280 nan 0.000 0.540 136 G N -0.426 108.450 108.800 0.128 0.000 2.732 136 G HA2 0.615 4.575 3.960 0.000 0.000 0.295 136 G HA3 0.615 4.575 3.960 0.000 0.000 0.295 136 G C -1.325 173.751 174.900 0.294 0.000 1.456 136 G CA -0.043 45.190 45.100 0.223 0.000 1.050 136 G HN 0.380 nan 8.290 nan 0.000 0.525 137 A N 3.713 126.638 122.820 0.176 0.000 2.320 137 A HA 0.977 5.297 4.320 0.000 0.000 0.334 137 A C -2.500 175.110 177.584 0.044 0.000 1.147 137 A CA -1.752 50.329 52.037 0.072 0.000 0.820 137 A CB 1.327 20.195 19.000 -0.221 0.000 1.218 137 A HN 0.486 nan 8.150 nan 0.000 0.482 138 P HA 0.195 nan 4.420 nan 0.000 0.264 138 P C 0.957 178.244 177.300 -0.022 0.000 1.193 138 P CA 1.828 64.697 63.100 -0.386 0.000 0.763 138 P CB 0.669 32.023 31.700 -0.576 0.000 0.810 139 G N 1.821 110.651 108.800 0.050 0.000 2.225 139 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 139 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 139 G C 0.170 175.078 174.900 0.013 0.000 0.988 139 G CA 0.357 45.473 45.100 0.027 0.000 0.625 139 G HN 0.982 nan 8.290 nan 0.000 0.527 140 S N -0.895 114.831 115.700 0.044 0.000 3.089 140 S HA -0.069 4.401 4.470 0.000 0.000 0.857 140 S C 1.101 175.666 174.600 -0.059 0.000 1.012 140 S CA 1.527 59.709 58.200 -0.030 0.000 1.286 140 S CB -0.503 62.620 63.200 -0.129 0.000 0.913 140 S HN 1.914 nan 8.310 nan 0.000 0.247 141 Q N 2.711 122.410 119.800 -0.168 0.000 2.403 141 Q HA 0.074 4.414 4.340 0.000 0.000 0.203 141 Q C 0.684 176.568 176.000 -0.193 0.000 0.932 141 Q CA 1.392 57.059 55.803 -0.226 0.000 0.945 141 Q CB -0.246 28.162 28.738 -0.550 0.000 1.045 141 Q HN 0.975 nan 8.270 nan 0.000 0.511 142 N N -1.710 116.799 118.700 -0.318 0.000 1.885 142 N HA 0.119 4.860 4.740 0.000 0.000 0.229 142 N C 0.938 176.033 175.510 -0.691 0.000 1.411 142 N CA 0.475 53.183 53.050 -0.571 0.000 0.790 142 N CB -0.157 37.679 38.487 -1.086 0.000 1.064 142 N HN 0.163 nan 8.380 nan 0.000 0.492 143 G N -0.139 108.261 108.800 -0.668 0.000 2.187 143 G HA2 -0.282 3.678 3.960 0.000 0.000 0.261 143 G HA3 -0.282 3.678 3.960 0.000 0.000 0.261 143 G C -0.555 174.241 174.900 -0.173 0.000 1.000 143 G CA 0.614 45.306 45.100 -0.680 0.000 0.718 143 G HN 0.279 nan 8.290 nan 0.000 0.519 144 F N 0.973 120.846 119.950 -0.128 0.000 2.371 144 F HA 0.413 4.940 4.527 0.000 0.000 0.329 144 F C 1.637 177.403 175.800 -0.057 0.000 1.107 144 F CA -1.517 56.425 58.000 -0.096 0.000 1.137 144 F CB 0.791 39.732 39.000 -0.099 0.000 1.214 144 F HN 0.120 nan 8.300 nan 0.000 0.536 145 D N 0.154 120.642 120.400 0.146 0.000 2.218 145 D HA -0.220 4.420 4.640 0.000 0.000 0.204 145 D C 1.004 177.403 176.300 0.165 0.000 0.976 145 D CA 1.476 55.532 54.000 0.094 0.000 0.853 145 D CB -0.980 39.818 40.800 -0.004 0.000 0.939 145 D HN 0.577 nan 8.370 nan 0.000 0.481 146 N N 0.365 119.183 118.700 0.198 0.000 2.550 146 N HA -0.132 4.608 4.740 0.000 0.000 0.186 146 N C 1.212 176.924 175.510 0.336 0.000 1.110 146 N CA 0.995 54.213 53.050 0.280 0.000 0.912 146 N CB -0.344 38.294 38.487 0.252 0.000 0.968 146 N HN 0.265 nan 8.380 nan 0.000 0.448 147 S N -2.103 113.747 115.700 0.251 0.000 2.562 147 S HA 0.298 4.768 4.470 0.000 0.000 0.221 147 S C 1.654 176.506 174.600 0.420 0.000 0.975 147 S CA 0.275 58.621 58.200 0.244 0.000 0.918 147 S CB -0.442 62.812 63.200 0.089 0.000 0.772 147 S HN 0.613 nan 8.310 nan 0.000 0.531 148 G N 0.223 109.261 108.800 0.397 0.000 2.254 148 G HA2 -0.189 3.771 3.960 0.000 0.000 0.225 148 G HA3 -0.189 3.771 3.960 0.000 0.000 0.225 148 G C -0.274 174.789 174.900 0.272 0.000 1.003 148 G CA 0.085 45.403 45.100 0.363 0.000 0.622 148 G HN 0.870 nan 8.290 nan 0.000 0.507 149 L N 1.313 122.651 121.223 0.192 0.000 2.518 149 L HA 0.707 5.047 4.340 0.000 0.000 0.262 149 L C 0.181 177.040 176.870 -0.018 0.000 0.982 149 L CA -0.790 54.092 54.840 0.070 0.000 0.873 149 L CB 1.339 43.395 42.059 -0.006 0.000 1.198 149 L HN 0.306 nan 8.230 nan 0.000 0.427 150 R N 3.258 123.755 120.500 -0.006 0.000 2.539 150 R HA 0.277 4.617 4.340 0.000 0.000 0.275 150 R C -0.233 175.987 176.300 -0.133 0.000 1.077 150 R CA 0.294 56.359 56.100 -0.057 0.000 1.097 150 R CB 0.505 30.785 30.300 -0.033 0.000 1.018 150 R HN 0.780 nan 8.270 nan 0.000 0.483 151 D N 0.348 120.628 120.400 -0.200 0.000 3.041 151 D HA -0.152 4.488 4.640 0.000 0.000 0.220 151 D C -1.090 175.035 176.300 -0.291 0.000 1.157 151 D CA 1.173 55.068 54.000 -0.174 0.000 0.876 151 D CB -0.952 39.832 40.800 -0.027 0.000 1.107 151 D HN 0.355 nan 8.370 nan 0.000 0.422 152 S N -1.034 114.326 115.700 -0.566 0.000 2.542 152 S HA 0.622 5.092 4.470 0.000 0.000 0.293 152 S C -0.598 173.564 174.600 -0.730 0.000 1.089 152 S CA -0.569 57.377 58.200 -0.422 0.000 0.961 152 S CB 1.456 64.525 63.200 -0.218 0.000 1.062 152 S HN 0.142 nan 8.310 nan 0.000 0.483 153 Y N 1.308 121.584 120.300 -0.038 0.000 2.555 153 Y HA 0.407 4.957 4.550 0.000 0.000 0.317 153 Y C 0.644 176.536 175.900 -0.013 0.000 0.928 153 Y CA -0.701 57.377 58.100 -0.037 0.000 1.116 153 Y CB 0.032 38.462 38.460 -0.051 0.000 1.169 153 Y HN 0.507 nan 8.280 nan 0.000 0.627 154 N N 0.128 118.868 118.700 0.067 0.000 2.234 154 N HA -0.008 4.732 4.740 0.000 0.000 0.227 154 N C 1.410 176.942 175.510 0.037 0.000 1.151 154 N CA 0.065 53.139 53.050 0.040 0.000 0.865 154 N CB 0.041 38.531 38.487 0.006 0.000 1.066 154 N HN 0.467 nan 8.380 nan 0.000 0.515 155 F N 2.153 122.049 119.950 -0.090 0.000 2.154 155 F HA -0.162 4.365 4.527 0.000 0.000 0.301 155 F C 1.636 177.345 175.800 -0.151 0.000 1.087 155 F CA 1.748 59.663 58.000 -0.141 0.000 1.274 155 F CB 0.116 39.012 39.000 -0.173 0.000 1.009 155 F HN 0.040 nan 8.300 nan 0.000 0.485 156 Q N 0.236 119.799 119.800 -0.396 0.000 2.320 156 Q HA 0.063 4.403 4.340 0.000 0.000 0.201 156 Q C -0.389 175.457 176.000 -0.257 0.000 0.910 156 Q CA -0.213 55.309 55.803 -0.470 0.000 0.946 156 Q CB -0.122 28.429 28.738 -0.311 0.000 1.062 156 Q HN 0.334 nan 8.270 nan 0.000 0.503 157 N N 0.089 118.683 118.700 -0.177 0.000 2.456 157 N HA 0.327 5.068 4.740 0.000 0.000 0.296 157 N C 0.571 176.018 175.510 -0.105 0.000 1.102 157 N CA 0.702 53.687 53.050 -0.109 0.000 0.924 157 N CB 1.460 39.911 38.487 -0.060 0.000 1.186 157 N HN 0.212 nan 8.380 nan 0.000 0.492 158 G N 1.741 110.494 108.800 -0.079 0.000 2.611 158 G HA2 -0.312 3.648 3.960 0.000 0.000 0.301 158 G HA3 -0.312 3.648 3.960 0.000 0.000 0.301 158 G C -0.106 174.748 174.900 -0.077 0.000 1.233 158 G CA 0.409 45.471 45.100 -0.062 0.000 0.993 158 G HN 0.617 nan 8.290 nan 0.000 0.553 159 D N 1.535 121.898 120.400 -0.062 0.000 2.342 159 D HA 0.121 4.761 4.640 0.000 0.000 0.221 159 D C 1.929 178.183 176.300 -0.077 0.000 1.101 159 D CA -0.064 53.901 54.000 -0.059 0.000 0.837 159 D CB -0.115 40.667 40.800 -0.030 0.000 0.938 159 D HN 0.289 nan 8.370 nan 0.000 0.508 160 N N 0.259 118.894 118.700 -0.109 0.000 2.188 160 N HA -0.095 4.645 4.740 0.000 0.000 0.184 160 N C 1.661 177.085 175.510 -0.142 0.000 1.018 160 N CA 0.971 53.953 53.050 -0.113 0.000 0.858 160 N CB -0.162 38.268 38.487 -0.095 0.000 0.989 160 N HN 0.122 nan 8.380 nan 0.000 0.426 161 T N 1.730 116.106 114.554 -0.297 0.000 2.777 161 T HA -0.080 4.270 4.350 0.000 0.000 0.266 161 T C 1.851 176.530 174.700 -0.034 0.000 1.040 161 T CA 0.921 62.819 62.100 -0.336 0.000 1.141 161 T CB -0.047 68.516 68.868 -0.507 0.000 0.868 161 T HN 0.190 nan 8.240 nan 0.000 0.444 162 Q N 0.617 120.397 119.800 -0.035 0.000 2.061 162 Q HA -0.056 4.285 4.340 0.000 0.000 0.204 162 Q C 2.659 178.679 176.000 0.033 0.000 0.984 162 Q CA 1.026 56.841 55.803 0.020 0.000 0.846 162 Q CB -0.931 27.806 28.738 -0.000 0.000 0.902 162 Q HN 0.398 nan 8.270 nan 0.000 0.421 163 V N 0.912 120.829 119.914 0.005 0.000 2.332 163 V HA -0.256 3.864 4.120 0.000 0.000 0.248 163 V C 2.295 178.407 176.094 0.030 0.000 1.055 163 V CA 2.173 64.477 62.300 0.006 0.000 1.038 163 V CB -1.025 30.777 31.823 -0.034 0.000 0.651 163 V HN 0.396 nan 8.190 nan 0.000 0.450 164 T N 0.353 114.948 114.554 0.067 0.000 2.746 164 T HA -0.136 4.214 4.350 0.000 0.000 0.267 164 T C 1.888 176.698 174.700 0.182 0.000 1.039 164 T CA 1.490 63.681 62.100 0.152 0.000 1.142 164 T CB -0.306 68.732 68.868 0.284 0.000 0.866 164 T HN 0.309 nan 8.240 nan 0.000 0.444 165 L N 1.045 122.401 121.223 0.221 0.000 2.083 165 L HA -0.091 4.249 4.340 0.000 0.000 0.209 165 L C 2.610 179.473 176.870 -0.011 0.000 1.083 165 L CA 1.011 55.932 54.840 0.135 0.000 0.752 165 L CB -0.525 41.633 42.059 0.166 0.000 0.899 165 L HN 0.243 nan 8.230 nan 0.000 0.433 166 N N -0.254 118.446 118.700 0.001 0.000 2.120 166 N HA -0.157 4.583 4.740 0.000 0.000 0.188 166 N C 1.724 177.176 175.510 -0.097 0.000 1.024 166 N CA 1.210 54.239 53.050 -0.034 0.000 0.852 166 N CB -0.054 38.435 38.487 0.003 0.000 1.003 166 N HN 0.007 nan 8.380 nan 0.000 0.424 167 V N 0.871 120.737 119.914 -0.079 0.000 2.295 167 V HA -0.203 3.917 4.120 0.000 0.000 0.246 167 V C 2.337 178.196 176.094 -0.392 0.000 1.049 167 V CA 1.360 63.566 62.300 -0.156 0.000 1.024 167 V CB -0.605 31.210 31.823 -0.014 0.000 0.648 167 V HN 0.346 nan 8.190 nan 0.000 0.447 168 L N -0.024 120.959 121.223 -0.401 0.000 2.079 168 L HA -0.227 4.113 4.340 0.000 0.000 0.210 168 L C 2.330 178.476 176.870 -1.207 0.000 1.081 168 L CA 1.871 56.223 54.840 -0.813 0.000 0.752 168 L CB -0.694 40.944 42.059 -0.701 0.000 0.896 168 L HN 0.390 nan 8.230 nan 0.000 0.433 169 N N -1.030 117.276 118.700 -0.657 0.000 2.223 169 N HA -0.145 4.595 4.740 0.000 0.000 0.185 169 N C 1.715 177.062 175.510 -0.272 0.000 1.016 169 N CA 1.538 54.369 53.050 -0.365 0.000 0.863 169 N CB -0.095 38.327 38.487 -0.108 0.000 0.983 169 N HN 0.194 nan 8.380 nan 0.000 0.429 170 T N 0.498 114.862 114.554 -0.317 0.000 2.708 170 T HA -0.017 4.333 4.350 0.000 0.000 0.266 170 T C 1.895 176.377 174.700 -0.363 0.000 1.037 170 T CA 0.778 62.710 62.100 -0.281 0.000 1.146 170 T CB -0.217 68.499 68.868 -0.254 0.000 0.865 170 T HN 0.184 nan 8.240 nan 0.000 0.435 171 I N 0.388 120.637 120.570 -0.535 0.000 2.226 171 I HA -0.151 4.019 4.170 0.000 0.000 0.245 171 I C 2.047 178.122 176.117 -0.071 0.000 1.100 171 I CA 1.217 62.301 61.300 -0.360 0.000 1.374 171 I CB -0.376 37.361 38.000 -0.439 0.000 1.057 171 I HN 0.151 nan 8.210 nan 0.000 0.413 172 F N 1.375 121.234 119.950 -0.151 0.000 2.134 172 F HA -0.170 4.357 4.527 0.000 0.000 0.299 172 F C 2.458 178.187 175.800 -0.119 0.000 1.097 172 F CA 1.215 59.146 58.000 -0.116 0.000 1.264 172 F CB -1.084 37.842 39.000 -0.124 0.000 1.001 172 F HN -0.021 nan 8.300 nan 0.000 0.479 173 K N 0.116 120.542 120.400 0.043 0.000 2.103 173 K HA -0.112 4.208 4.320 0.000 0.000 0.204 173 K C 2.056 178.585 176.600 -0.117 0.000 1.052 173 K CA 1.000 57.267 56.287 -0.033 0.000 0.945 173 K CB -0.095 32.374 32.500 -0.051 0.000 0.722 173 K HN 0.193 nan 8.250 nan 0.000 0.443 174 K N -0.277 119.958 120.400 -0.274 0.000 2.031 174 K HA -0.086 4.234 4.320 0.000 0.000 0.205 174 K C 1.303 177.597 176.600 -0.509 0.000 1.049 174 K CA 1.319 57.270 56.287 -0.561 0.000 0.939 174 K CB 0.121 31.943 32.500 -1.129 0.000 0.717 174 K HN 0.173 nan 8.250 nan 0.000 0.438 175 Y N -1.505 118.842 120.300 0.078 0.000 2.453 175 Y HA 0.244 4.794 4.550 0.000 0.000 0.247 175 Y C 1.718 177.686 175.900 0.113 0.000 1.124 175 Y CA -0.261 57.886 58.100 0.079 0.000 1.243 175 Y CB 0.665 39.080 38.460 -0.076 0.000 1.213 175 Y HN 0.011 nan 8.280 nan 0.000 0.523 176 G N -0.293 108.615 108.800 0.179 0.000 3.233 176 G HA2 0.375 4.335 3.960 0.000 0.000 0.234 176 G HA3 0.375 4.335 3.960 0.000 0.000 0.234 176 G C 0.731 175.671 174.900 0.066 0.000 1.137 176 G CA 0.398 45.563 45.100 0.107 0.000 0.763 176 G HN 0.379 nan 8.290 nan 0.000 0.549 177 G N 0.418 109.270 108.800 0.087 0.000 2.671 177 G HA2 0.344 4.304 3.960 0.000 0.000 0.275 177 G HA3 0.344 4.304 3.960 0.000 0.000 0.275 177 G C 0.905 175.837 174.900 0.054 0.000 1.368 177 G CA 0.035 45.163 45.100 0.047 0.000 1.044 177 G HN 0.218 nan 8.290 nan 0.000 0.543 178 N N -0.619 118.090 118.700 0.015 0.000 2.289 178 N HA -0.098 4.642 4.740 0.000 0.000 0.184 178 N C 1.452 176.936 175.510 -0.044 0.000 1.016 178 N CA 1.816 54.866 53.050 -0.000 0.000 0.872 178 N CB -0.086 38.393 38.487 -0.014 0.000 0.973 178 N HN 0.521 nan 8.380 nan 0.000 0.433 179 E N -0.759 119.381 120.200 -0.100 0.000 2.153 179 E HA -0.146 4.204 4.350 0.000 0.000 0.194 179 E C 0.318 176.632 176.600 -0.477 0.000 0.988 179 E CA 1.153 57.365 56.400 -0.313 0.000 0.811 179 E CB -0.177 29.275 29.700 -0.412 0.000 0.746 179 E HN 0.622 nan 8.360 nan 0.000 0.466 180 Y N -0.796 119.536 120.300 0.052 0.000 2.682 180 Y HA 0.196 4.746 4.550 0.000 0.000 0.251 180 Y C 1.450 177.392 175.900 0.070 0.000 1.172 180 Y CA -0.125 58.016 58.100 0.068 0.000 1.186 180 Y CB 0.310 38.839 38.460 0.114 0.000 1.216 180 Y HN 0.020 nan 8.280 nan 0.000 0.540 181 S N -0.926 114.864 115.700 0.150 0.000 2.474 181 S HA -0.161 4.309 4.470 0.000 0.000 0.235 181 S C 1.351 176.029 174.600 0.131 0.000 0.997 181 S CA 1.308 59.589 58.200 0.135 0.000 0.949 181 S CB -0.213 63.043 63.200 0.094 0.000 0.766 181 S HN 0.563 nan 8.310 nan 0.000 0.517 182 D N 0.811 121.280 120.400 0.116 0.000 2.349 182 D HA 0.068 4.708 4.640 0.000 0.000 0.215 182 D C 1.413 177.789 176.300 0.126 0.000 1.016 182 D CA 0.209 54.274 54.000 0.108 0.000 0.870 182 D CB 0.062 40.906 40.800 0.074 0.000 0.917 182 D HN 0.480 nan 8.370 nan 0.000 0.524 183 V N -0.176 119.830 119.914 0.154 0.000 3.058 183 V HA 0.085 4.205 4.120 0.000 0.000 0.233 183 V C 0.864 177.029 176.094 0.117 0.000 1.255 183 V CA -0.049 62.329 62.300 0.131 0.000 1.267 183 V CB 0.981 32.895 31.823 0.151 0.000 1.049 183 V HN -0.052 nan 8.190 nan 0.000 0.486 184 V N 3.818 123.824 119.914 0.153 0.000 2.427 184 V HA 0.216 4.336 4.120 0.000 0.000 0.268 184 V C 0.778 176.991 176.094 0.199 0.000 1.046 184 V CA 0.370 62.760 62.300 0.149 0.000 0.970 184 V CB 0.831 32.738 31.823 0.140 0.000 1.001 184 V HN 0.557 nan 8.190 nan 0.000 0.476 185 I N 2.049 122.781 120.570 0.271 0.000 3.974 185 I HA 0.754 4.924 4.170 0.000 0.000 0.334 185 I C 0.599 176.978 176.117 0.436 0.000 1.437 185 I CA -0.062 61.448 61.300 0.349 0.000 1.113 185 I CB 0.510 38.678 38.000 0.281 0.000 1.063 185 I HN 0.592 nan 8.210 nan 0.000 0.400 186 G N 1.483 110.461 108.800 0.295 0.000 2.473 186 G HA2 0.511 4.471 3.960 0.000 0.000 0.298 186 G HA3 0.511 4.471 3.960 0.000 0.000 0.298 186 G C -1.639 173.193 174.900 -0.112 0.000 1.575 186 G CA -0.644 44.407 45.100 -0.083 0.000 0.846 186 G HN 0.120 nan 8.290 nan 0.000 0.585 187 I N 0.964 121.423 120.570 -0.185 0.000 2.410 187 I HA 0.347 4.517 4.170 0.000 0.000 0.286 187 I C -0.071 175.932 176.117 -0.190 0.000 1.009 187 I CA -0.606 60.643 61.300 -0.085 0.000 1.111 187 I CB 2.213 40.251 38.000 0.064 0.000 1.262 187 I HN 0.567 nan 8.210 nan 0.000 0.443 188 E N 6.131 126.236 120.200 -0.158 0.000 2.130 188 E HA 0.273 4.624 4.350 0.000 0.000 0.284 188 E C 0.566 177.128 176.600 -0.063 0.000 1.018 188 E CA -0.393 55.895 56.400 -0.188 0.000 0.817 188 E CB 1.062 30.696 29.700 -0.109 0.000 1.078 188 E HN 0.644 nan 8.360 nan 0.000 0.396 189 L N 3.955 125.120 121.223 -0.096 0.000 2.083 189 L HA -0.021 4.320 4.340 0.000 0.000 0.209 189 L C 0.467 177.437 176.870 0.166 0.000 1.083 189 L CA 0.711 55.566 54.840 0.026 0.000 0.752 189 L CB -0.133 41.899 42.059 -0.045 0.000 0.899 189 L HN 0.487 nan 8.230 nan 0.000 0.433 190 L N -0.550 120.753 121.223 0.134 0.000 2.751 190 L HA 0.306 4.646 4.340 0.000 0.000 0.261 190 L C -0.770 176.107 176.870 0.012 0.000 0.927 190 L CA -0.389 54.518 54.840 0.112 0.000 0.968 190 L CB 1.162 43.344 42.059 0.205 0.000 1.432 190 L HN -0.122 nan 8.230 nan 0.000 0.439 191 N N 3.523 122.182 118.700 -0.069 0.000 2.497 191 N HA 0.204 4.944 4.740 0.000 0.000 0.268 191 N C -0.345 174.962 175.510 -0.338 0.000 1.171 191 N CA 0.727 53.655 53.050 -0.203 0.000 0.948 191 N CB 0.449 38.737 38.487 -0.331 0.000 1.069 191 N HN 0.641 nan 8.380 nan 0.000 0.460 192 E N 0.096 119.872 120.200 -0.707 0.000 2.199 192 E HA -0.195 4.155 4.350 0.000 0.000 0.208 192 E C -2.160 174.393 176.600 -0.078 0.000 1.310 192 E CA 0.031 56.078 56.400 -0.589 0.000 0.709 192 E CB -1.235 28.383 29.700 -0.137 0.000 1.127 192 E HN 0.585 nan 8.360 nan 0.000 0.354 193 P HA -0.031 nan 4.420 nan 0.000 0.267 193 P C -0.098 177.330 177.300 0.213 0.000 1.205 193 P CA -0.196 62.911 63.100 0.012 0.000 0.765 193 P CB 0.624 32.331 31.700 0.011 0.000 0.828 194 L N 4.565 125.870 121.223 0.137 0.000 2.395 194 L HA 0.272 4.612 4.340 0.000 0.000 0.268 194 L C 1.690 178.654 176.870 0.156 0.000 1.223 194 L CA 0.356 55.307 54.840 0.184 0.000 1.093 194 L CB -0.776 41.250 42.059 -0.055 0.000 1.349 194 L HN 0.553 nan 8.230 nan 0.000 0.427 195 G N 4.338 113.289 108.800 0.253 0.000 2.574 195 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 195 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 195 G C -0.707 174.219 174.900 0.043 0.000 1.173 195 G CA 0.964 46.139 45.100 0.125 0.000 0.772 195 G HN 0.604 nan 8.290 nan 0.000 0.585 196 P HA -0.049 nan 4.420 nan 0.000 0.219 196 P C 1.874 179.148 177.300 -0.044 0.000 1.146 196 P CA 1.650 64.740 63.100 -0.016 0.000 0.808 196 P CB -0.119 31.566 31.700 -0.025 0.000 0.779 197 V N -5.714 114.168 119.914 -0.053 0.000 3.621 197 V HA 0.231 4.351 4.120 0.000 0.000 0.285 197 V C 0.579 176.646 176.094 -0.045 0.000 1.346 197 V CA 0.183 62.427 62.300 -0.093 0.000 1.104 197 V CB -0.741 30.959 31.823 -0.206 0.000 0.913 197 V HN -0.135 nan 8.190 nan 0.000 0.432 198 L N 1.054 122.273 121.223 -0.007 0.000 2.358 198 L HA 0.517 4.858 4.340 0.000 0.000 0.268 198 L C 0.241 177.105 176.870 -0.011 0.000 1.032 198 L CA -0.625 54.220 54.840 0.008 0.000 0.805 198 L CB 1.020 43.108 42.059 0.048 0.000 1.253 198 L HN 0.100 nan 8.230 nan 0.000 0.452 199 N N 1.817 120.505 118.700 -0.020 0.000 2.402 199 N HA 0.057 4.797 4.740 0.000 0.000 0.252 199 N C 0.564 176.064 175.510 -0.018 0.000 1.118 199 N CA -0.168 52.868 53.050 -0.024 0.000 0.945 199 N CB 1.034 39.499 38.487 -0.037 0.000 1.147 199 N HN 0.564 nan 8.380 nan 0.000 0.495 200 M N 1.783 121.377 119.600 -0.011 0.000 2.229 200 M HA -0.092 4.388 4.480 0.000 0.000 0.264 200 M C 0.773 177.070 176.300 -0.005 0.000 1.063 200 M CA 0.961 56.258 55.300 -0.005 0.000 1.114 200 M CB -0.524 32.072 32.600 -0.007 0.000 1.387 200 M HN 0.455 nan 8.290 nan 0.000 0.420 201 D N 0.578 120.977 120.400 -0.002 0.000 2.117 201 D HA -0.120 4.520 4.640 0.000 0.000 0.197 201 D C 1.993 178.304 176.300 0.018 0.000 0.987 201 D CA 1.147 55.152 54.000 0.009 0.000 0.829 201 D CB -0.077 40.729 40.800 0.010 0.000 0.961 201 D HN 0.378 nan 8.370 nan 0.000 0.460 202 K N 0.027 120.426 120.400 -0.002 0.000 2.103 202 K HA -0.069 4.251 4.320 0.000 0.000 0.204 202 K C 2.043 178.649 176.600 0.010 0.000 1.052 202 K CA 0.193 56.476 56.287 -0.006 0.000 0.945 202 K CB -0.078 32.387 32.500 -0.059 0.000 0.722 202 K HN 0.020 nan 8.250 nan 0.000 0.443 203 L N 2.110 123.319 121.223 -0.023 0.000 2.046 203 L HA -0.174 4.166 4.340 0.000 0.000 0.208 203 L C 1.805 178.583 176.870 -0.153 0.000 1.077 203 L CA 1.835 56.624 54.840 -0.085 0.000 0.747 203 L CB -0.210 41.772 42.059 -0.129 0.000 0.896 203 L HN -0.016 nan 8.230 nan 0.000 0.432 204 K N -1.089 119.283 120.400 -0.046 0.000 2.057 204 K HA -0.243 4.077 4.320 0.000 0.000 0.207 204 K C 2.167 178.941 176.600 0.290 0.000 1.049 204 K CA 1.544 57.858 56.287 0.046 0.000 0.931 204 K CB -0.199 32.267 32.500 -0.056 0.000 0.714 204 K HN 0.273 nan 8.250 nan 0.000 0.440 205 Q N 0.550 120.473 119.800 0.206 0.000 2.084 205 Q HA -0.173 4.168 4.340 0.000 0.000 0.202 205 Q C 1.758 177.910 176.000 0.254 0.000 0.978 205 Q CA 1.502 57.437 55.803 0.220 0.000 0.844 205 Q CB -0.335 28.489 28.738 0.143 0.000 0.898 205 Q HN 0.331 nan 8.270 nan 0.000 0.426 206 F N -0.355 119.653 119.950 0.098 0.000 2.095 206 F HA -0.199 4.328 4.527 0.000 0.000 0.298 206 F C 1.454 177.440 175.800 0.309 0.000 1.104 206 F CA 1.305 59.390 58.000 0.142 0.000 1.232 206 F CB -0.428 38.630 39.000 0.097 0.000 0.987 206 F HN 0.097 nan 8.300 nan 0.000 0.475 207 F N 0.209 120.196 119.950 0.062 0.000 2.126 207 F HA -0.166 4.361 4.527 0.000 0.000 0.299 207 F C 2.301 178.127 175.800 0.045 0.000 1.096 207 F CA 1.148 59.139 58.000 -0.015 0.000 1.255 207 F CB -1.571 37.584 39.000 0.260 0.000 0.997 207 F HN 0.111 nan 8.300 nan 0.000 0.479 208 L N 0.463 121.915 121.223 0.382 0.000 2.046 208 L HA -0.196 4.144 4.340 0.000 0.000 0.208 208 L C 1.994 178.947 176.870 0.138 0.000 1.077 208 L CA 1.887 56.846 54.840 0.198 0.000 0.747 208 L CB -1.067 41.115 42.059 0.206 0.000 0.896 208 L HN -0.033 nan 8.230 nan 0.000 0.432 209 D N -0.504 119.962 120.400 0.110 0.000 2.123 209 D HA -0.144 4.496 4.640 0.000 0.000 0.196 209 D C 2.102 178.425 176.300 0.038 0.000 0.992 209 D CA 1.428 55.471 54.000 0.071 0.000 0.833 209 D CB -0.526 40.324 40.800 0.084 0.000 0.954 209 D HN 0.505 nan 8.370 nan 0.000 0.455 210 G N -0.278 108.503 108.800 -0.031 0.000 2.421 210 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 210 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 210 G C 1.613 176.492 174.900 -0.035 0.000 1.171 210 G CA 0.789 45.906 45.100 0.028 0.000 0.775 210 G HN 0.309 nan 8.290 nan 0.000 0.543 211 Y N 2.143 122.342 120.300 -0.167 0.000 2.070 211 Y HA -0.210 4.340 4.550 0.000 0.000 0.280 211 Y C 2.752 178.499 175.900 -0.255 0.000 1.148 211 Y CA 2.286 60.226 58.100 -0.267 0.000 1.125 211 Y CB -0.318 37.988 38.460 -0.257 0.000 0.975 211 Y HN 0.133 nan 8.280 nan 0.000 0.492 212 N N -0.307 118.346 118.700 -0.078 0.000 2.104 212 N HA -0.208 4.532 4.740 0.000 0.000 0.190 212 N C 2.182 177.579 175.510 -0.190 0.000 1.024 212 N CA 1.486 54.466 53.050 -0.116 0.000 0.853 212 N CB -0.819 37.691 38.487 0.038 0.000 1.008 212 N HN 0.403 nan 8.380 nan 0.000 0.424 213 S N 0.590 116.222 115.700 -0.112 0.000 2.370 213 S HA -0.082 4.388 4.470 0.000 0.000 0.226 213 S C 1.863 176.339 174.600 -0.207 0.000 1.033 213 S CA 0.686 58.858 58.200 -0.045 0.000 1.011 213 S CB -0.312 62.985 63.200 0.163 0.000 0.852 213 S HN 0.231 nan 8.310 nan 0.000 0.457 214 L N 2.217 123.068 121.223 -0.619 0.000 2.017 214 L HA 0.033 4.374 4.340 0.000 0.000 0.208 214 L C 2.472 178.996 176.870 -0.578 0.000 1.073 214 L CA 1.802 56.045 54.840 -0.994 0.000 0.745 214 L CB -0.753 40.413 42.059 -1.488 0.000 0.894 214 L HN 0.178 nan 8.230 nan 0.000 0.432 215 R N -0.418 119.722 120.500 -0.600 0.000 2.096 215 R HA -0.126 4.214 4.340 0.000 0.000 0.235 215 R C 2.168 178.335 176.300 -0.223 0.000 1.127 215 R CA 1.443 57.278 56.100 -0.442 0.000 0.968 215 R CB -0.594 29.376 30.300 -0.550 0.000 0.861 215 R HN 0.615 nan 8.270 nan 0.000 0.440 216 Q N -0.146 119.540 119.800 -0.190 0.000 2.291 216 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 216 Q C 1.723 177.680 176.000 -0.072 0.000 0.970 216 Q CA 1.775 57.521 55.803 -0.094 0.000 0.876 216 Q CB -0.079 28.621 28.738 -0.065 0.000 0.935 216 Q HN 0.458 nan 8.270 nan 0.000 0.455 217 T N -3.728 110.767 114.554 -0.097 0.000 3.113 217 T HA 0.116 4.466 4.350 0.000 0.000 0.263 217 T C 1.388 176.056 174.700 -0.054 0.000 1.143 217 T CA 0.649 62.712 62.100 -0.062 0.000 1.090 217 T CB 0.183 69.018 68.868 -0.055 0.000 0.922 217 T HN 0.431 nan 8.240 nan 0.000 0.521 218 G N 0.673 109.435 108.800 -0.063 0.000 2.157 218 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 218 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 218 G C 0.161 175.043 174.900 -0.031 0.000 0.979 218 G CA 0.260 45.343 45.100 -0.029 0.000 0.650 218 G HN 0.976 nan 8.290 nan 0.000 0.529 219 S N -0.405 115.239 115.700 -0.094 0.000 2.565 219 S HA 0.490 4.960 4.470 0.000 0.000 0.276 219 S C 1.508 176.041 174.600 -0.111 0.000 1.326 219 S CA 0.399 58.537 58.200 -0.103 0.000 1.045 219 S CB 1.487 64.580 63.200 -0.179 0.000 0.918 219 S HN 1.573 nan 8.310 nan 0.000 0.505 220 V N 2.086 121.988 119.914 -0.020 0.000 3.483 220 V HA 0.339 4.460 4.120 0.000 0.000 0.301 220 V C 0.545 176.615 176.094 -0.040 0.000 1.389 220 V CA -0.321 62.004 62.300 0.042 0.000 1.101 220 V CB -0.744 31.252 31.823 0.289 0.000 0.971 220 V HN 0.750 nan 8.190 nan 0.000 0.434 221 T N 4.270 118.772 114.554 -0.087 0.000 2.902 221 T HA 0.242 4.592 4.350 0.000 0.000 0.301 221 T C -2.338 172.277 174.700 -0.142 0.000 1.012 221 T CA -0.052 62.017 62.100 -0.053 0.000 1.151 221 T CB 0.604 69.440 68.868 -0.053 0.000 0.946 221 T HN 0.354 nan 8.240 nan 0.000 0.542 222 P HA 0.125 nan 4.420 nan 0.000 0.265 222 P C -0.681 176.481 177.300 -0.229 0.000 1.193 222 P CA -0.240 62.798 63.100 -0.103 0.000 0.765 222 P CB 0.379 32.083 31.700 0.008 0.000 0.823 223 V N 5.530 125.281 119.914 -0.271 0.000 2.407 223 V HA 0.215 4.335 4.120 0.000 0.000 0.278 223 V C 0.351 176.207 176.094 -0.396 0.000 1.037 223 V CA -0.327 61.788 62.300 -0.308 0.000 0.900 223 V CB 0.778 32.468 31.823 -0.221 0.000 0.983 223 V HN 0.348 nan 8.190 nan 0.000 0.459 224 I N 6.609 126.881 120.570 -0.498 0.000 2.339 224 I HA 0.469 4.639 4.170 0.000 0.000 0.290 224 I C 0.007 175.772 176.117 -0.586 0.000 0.994 224 I CA -0.548 60.374 61.300 -0.629 0.000 1.191 224 I CB 1.353 38.766 38.000 -0.979 0.000 1.343 224 I HN 0.565 nan 8.210 nan 0.000 0.458 225 I N 3.046 123.216 120.570 -0.667 0.000 2.404 225 I HA 0.465 4.635 4.170 0.000 0.000 0.293 225 I C 0.208 175.890 176.117 -0.725 0.000 0.992 225 I CA -0.604 60.159 61.300 -0.896 0.000 1.149 225 I CB 1.779 39.013 38.000 -1.277 0.000 1.315 225 I HN 0.517 nan 8.210 nan 0.000 0.446 226 H N 5.766 124.465 119.070 -0.619 0.000 2.629 226 H HA 0.049 4.605 4.556 0.000 0.000 0.357 226 H C 0.093 175.096 175.328 -0.542 0.000 1.121 226 H CA 0.248 55.989 56.048 -0.512 0.000 1.406 226 H CB 1.702 31.221 29.762 -0.404 0.000 1.456 226 H HN 0.924 nan 8.280 nan 0.000 0.579 227 D N 2.846 122.443 120.400 -1.339 0.000 2.378 227 D HA -0.031 4.609 4.640 0.000 0.000 0.227 227 D C 1.101 177.332 176.300 -0.115 0.000 1.012 227 D CA 0.646 54.273 54.000 -0.621 0.000 0.905 227 D CB -0.374 40.222 40.800 -0.340 0.000 0.895 227 D HN 0.681 nan 8.370 nan 0.000 0.532 228 A N -0.821 121.842 122.820 -0.262 0.000 2.798 228 A HA -0.235 4.085 4.320 0.000 0.000 0.282 228 A C 0.818 178.489 177.584 0.146 0.000 1.464 228 A CA 0.772 52.869 52.037 0.099 0.000 0.844 228 A CB -2.787 16.399 19.000 0.309 0.000 1.006 228 A HN 0.497 nan 8.150 nan 0.000 0.577 229 F N -3.534 116.469 119.950 0.087 0.000 3.057 229 F HA -0.250 4.277 4.527 0.000 0.000 0.287 229 F C 0.924 176.717 175.800 -0.011 0.000 0.834 229 F CA 1.353 59.391 58.000 0.063 0.000 1.147 229 F CB -2.041 37.032 39.000 0.122 0.000 1.245 229 F HN 0.634 nan 8.300 nan 0.000 0.509 230 Q N 0.600 120.420 119.800 0.034 0.000 2.317 230 Q HA 0.593 4.933 4.340 0.000 0.000 0.229 230 Q C 0.716 176.707 176.000 -0.014 0.000 0.984 230 Q CA -0.201 55.526 55.803 -0.126 0.000 0.911 230 Q CB 1.241 29.635 28.738 -0.573 0.000 1.217 230 Q HN 0.261 nan 8.270 nan 0.000 0.501 231 V N -1.345 118.582 119.914 0.022 0.000 2.999 231 V HA 0.142 4.262 4.120 0.000 0.000 0.307 231 V C 0.258 176.460 176.094 0.181 0.000 1.084 231 V CA -0.612 61.754 62.300 0.109 0.000 1.155 231 V CB -0.302 31.620 31.823 0.165 0.000 0.975 231 V HN 0.463 nan 8.190 nan 0.000 0.490 232 F N 3.002 123.073 119.950 0.203 0.000 2.629 232 F HA 0.440 4.967 4.527 0.000 0.000 0.377 232 F C 1.720 177.660 175.800 0.234 0.000 1.101 232 F CA 1.909 60.034 58.000 0.208 0.000 1.301 232 F CB 0.029 39.129 39.000 0.166 0.000 1.062 232 F HN 1.137 nan 8.300 nan 0.000 0.583 233 G N 2.321 111.424 108.800 0.505 0.000 2.199 233 G HA2 -0.427 3.533 3.960 0.000 0.000 0.254 233 G HA3 -0.427 3.533 3.960 0.000 0.000 0.254 233 G C 1.005 176.059 174.900 0.258 0.000 0.982 233 G CA 0.464 45.774 45.100 0.349 0.000 0.632 233 G HN 0.760 nan 8.290 nan 0.000 0.529 234 Y N 0.062 120.421 120.300 0.098 0.000 2.207 234 Y HA -0.022 4.528 4.550 0.000 0.000 0.287 234 Y C 2.207 177.946 175.900 -0.269 0.000 1.156 234 Y CA 2.531 60.530 58.100 -0.169 0.000 1.182 234 Y CB -0.143 38.097 38.460 -0.366 0.000 0.979 234 Y HN 0.391 nan 8.280 nan 0.000 0.521 235 W N 0.364 121.818 121.300 0.256 0.000 3.353 235 W HA 0.192 4.852 4.660 0.000 0.000 0.304 235 W C 1.698 178.391 176.519 0.290 0.000 1.273 235 W CA 0.087 57.569 57.345 0.229 0.000 1.773 235 W CB -0.454 29.142 29.460 0.226 0.000 1.095 235 W HN 0.049 nan 8.180 nan 0.000 0.676 236 N N 1.458 120.363 118.700 0.341 0.000 2.149 236 N HA -0.201 4.539 4.740 0.000 0.000 0.188 236 N C 1.418 177.023 175.510 0.158 0.000 1.019 236 N CA 1.380 54.572 53.050 0.236 0.000 0.857 236 N CB -0.220 38.343 38.487 0.126 0.000 0.997 236 N HN 0.177 nan 8.380 nan 0.000 0.426 237 N N -0.029 118.756 118.700 0.141 0.000 2.268 237 N HA -0.039 4.702 4.740 0.000 0.000 0.204 237 N C -0.724 174.911 175.510 0.209 0.000 1.124 237 N CA -0.097 53.013 53.050 0.100 0.000 0.838 237 N CB -0.221 38.277 38.487 0.019 0.000 0.994 237 N HN 0.089 nan 8.380 nan 0.000 0.489 238 F N 1.242 121.294 119.950 0.170 0.000 2.495 238 F HA 0.465 4.992 4.527 0.000 0.000 0.327 238 F C 0.261 176.173 175.800 0.186 0.000 1.103 238 F CA -1.338 56.777 58.000 0.192 0.000 0.949 238 F CB 0.955 40.171 39.000 0.359 0.000 1.142 238 F HN -0.039 nan 8.300 nan 0.000 0.457 239 L N 4.083 124.942 121.223 -0.608 0.000 3.755 239 L HA -0.210 4.130 4.340 0.000 0.000 0.587 239 L C -0.372 176.403 176.870 -0.159 0.000 1.235 239 L CA 0.739 55.240 54.840 -0.566 0.000 0.876 239 L CB -1.863 39.764 42.059 -0.720 0.000 1.431 239 L HN 0.829 nan 8.230 nan 0.000 0.840 240 T N -4.178 110.283 114.554 -0.155 0.000 2.918 240 T HA 0.586 4.936 4.350 0.000 0.000 0.286 240 T C 1.100 175.742 174.700 -0.097 0.000 1.026 240 T CA -0.531 61.506 62.100 -0.104 0.000 1.031 240 T CB 2.410 71.225 68.868 -0.087 0.000 1.046 240 T HN -0.071 nan 8.240 nan 0.000 0.479 241 V N 1.831 121.691 119.914 -0.091 0.000 2.392 241 V HA -0.145 3.975 4.120 0.000 0.000 0.249 241 V C 3.070 179.139 176.094 -0.041 0.000 1.059 241 V CA 2.401 64.672 62.300 -0.047 0.000 1.051 241 V CB -1.487 30.292 31.823 -0.073 0.000 0.658 241 V HN 1.097 nan 8.190 nan 0.000 0.455 242 A N -0.520 122.267 122.820 -0.055 0.000 2.032 242 A HA -0.246 4.074 4.320 0.000 0.000 0.221 242 A C 1.976 179.541 177.584 -0.032 0.000 1.165 242 A CA 1.912 53.925 52.037 -0.041 0.000 0.645 242 A CB -0.353 18.622 19.000 -0.041 0.000 0.807 242 A HN 0.676 nan 8.150 nan 0.000 0.453 243 E N -1.782 118.394 120.200 -0.041 0.000 2.465 243 E HA 0.337 4.687 4.350 0.000 0.000 0.195 243 E C 0.828 177.420 176.600 -0.014 0.000 1.028 243 E CA 0.147 56.525 56.400 -0.037 0.000 0.899 243 E CB 0.078 29.736 29.700 -0.069 0.000 1.032 243 E HN 0.692 nan 8.360 nan 0.000 0.468 244 G N 2.027 110.838 108.800 0.017 0.000 2.147 244 G HA2 -0.323 3.637 3.960 0.000 0.000 0.244 244 G HA3 -0.323 3.637 3.960 0.000 0.000 0.244 244 G C -0.046 174.984 174.900 0.216 0.000 1.005 244 G CA 0.079 45.238 45.100 0.097 0.000 0.713 244 G HN 0.271 nan 8.290 nan 0.000 0.515 245 Q N -0.132 119.710 119.800 0.071 0.000 2.307 245 Q HA 0.648 4.988 4.340 0.000 0.000 0.262 245 Q C 0.168 176.180 176.000 0.019 0.000 0.961 245 Q CA -0.802 54.939 55.803 -0.103 0.000 0.882 245 Q CB 1.552 29.951 28.738 -0.565 0.000 1.264 245 Q HN 0.591 nan 8.270 nan 0.000 0.446 246 W N 1.130 122.430 121.300 0.000 0.000 3.118 246 W HA 0.473 5.133 4.660 0.000 0.000 0.328 246 W C -0.875 175.694 176.519 0.083 0.000 1.239 246 W CA -1.183 56.158 57.345 -0.006 0.000 1.176 246 W CB 0.497 29.959 29.460 0.004 0.000 1.433 246 W HN 0.621 nan 8.180 nan 0.000 0.562 247 N N 0.503 119.290 118.700 0.144 0.000 2.726 247 N HA -0.155 4.585 4.740 0.000 0.000 0.253 247 N C -1.359 174.128 175.510 -0.039 0.000 1.059 247 N CA 0.684 53.812 53.050 0.129 0.000 0.701 247 N CB -1.313 37.184 38.487 0.015 0.000 0.899 247 N HN 0.395 nan 8.380 nan 0.000 0.548 248 V N 0.390 120.270 119.914 -0.056 0.000 2.540 248 V HA 0.678 4.798 4.120 0.000 0.000 0.302 248 V C 0.317 176.344 176.094 -0.112 0.000 1.035 248 V CA -0.751 61.452 62.300 -0.162 0.000 0.873 248 V CB 2.393 34.066 31.823 -0.249 0.000 0.992 248 V HN 0.001 nan 8.190 nan 0.000 0.428 249 V N 4.894 124.670 119.914 -0.229 0.000 2.656 249 V HA 0.531 4.652 4.120 0.000 0.000 0.307 249 V C -0.396 175.510 176.094 -0.313 0.000 1.051 249 V CA -0.725 61.475 62.300 -0.165 0.000 0.893 249 V CB 2.317 34.008 31.823 -0.220 0.000 0.999 249 V HN 0.583 nan 8.190 nan 0.000 0.426 250 V N 2.698 122.469 119.914 -0.238 0.000 2.427 250 V HA 0.399 4.519 4.120 0.000 0.000 0.286 250 V C -0.436 175.446 176.094 -0.352 0.000 1.034 250 V CA -0.382 61.673 62.300 -0.409 0.000 0.893 250 V CB 1.788 33.373 31.823 -0.395 0.000 0.982 250 V HN 0.953 nan 8.190 nan 0.000 0.452 251 D N 3.174 123.327 120.400 -0.411 0.000 2.329 251 D HA 0.262 4.902 4.640 0.000 0.000 0.232 251 D C -0.451 175.603 176.300 -0.408 0.000 1.088 251 D CA -0.248 53.649 54.000 -0.171 0.000 0.835 251 D CB 0.446 41.279 40.800 0.054 0.000 1.078 251 D HN 0.527 nan 8.370 nan 0.000 0.495 252 H N 3.033 122.030 119.070 -0.121 0.000 2.458 252 H HA 0.315 4.871 4.556 0.000 0.000 0.330 252 H C -0.137 175.022 175.328 -0.281 0.000 1.111 252 H CA -0.264 55.563 56.048 -0.368 0.000 1.245 252 H CB 0.910 30.473 29.762 -0.333 0.000 1.456 252 H HN 0.524 nan 8.280 nan 0.000 0.488 253 H N 2.229 121.050 119.070 -0.415 0.000 2.499 253 H HA 0.343 4.899 4.556 0.000 0.000 0.340 253 H C -0.232 174.595 175.328 -0.835 0.000 1.148 253 H CA -0.747 55.030 56.048 -0.452 0.000 1.215 253 H CB 1.587 31.270 29.762 -0.131 0.000 1.529 253 H HN 0.535 nan 8.280 nan 0.000 0.510 254 H N 2.639 121.399 119.070 -0.516 0.000 2.934 254 H HA 0.179 4.735 4.556 0.000 0.000 0.340 254 H C -1.270 173.789 175.328 -0.448 0.000 1.008 254 H CA -0.454 55.198 56.048 -0.661 0.000 1.317 254 H CB 0.918 29.940 29.762 -1.232 0.000 1.670 254 H HN 0.635 nan 8.280 nan 0.000 0.516 255 Y N -0.052 120.532 120.300 0.474 0.000 2.638 255 Y HA 0.344 4.894 4.550 0.000 0.000 0.339 255 Y C 0.539 176.827 175.900 0.647 0.000 1.084 255 Y CA -0.859 57.589 58.100 0.580 0.000 1.068 255 Y CB 1.905 40.709 38.460 0.574 0.000 1.294 255 Y HN 0.384 nan 8.280 nan 0.000 0.480 256 Q N 1.014 121.226 119.800 0.687 0.000 2.215 256 Q HA 0.267 4.607 4.340 0.000 0.000 0.337 256 Q C 0.009 176.179 176.000 0.283 0.000 0.887 256 Q CA -0.055 56.063 55.803 0.524 0.000 1.134 256 Q CB 1.173 30.242 28.738 0.552 0.000 1.303 256 Q HN 0.682 nan 8.270 nan 0.000 0.421 257 V N -4.438 115.545 119.914 0.116 0.000 3.382 257 V HA 0.306 4.426 4.120 0.000 0.000 0.296 257 V C 0.397 176.329 176.094 -0.269 0.000 1.529 257 V CA 0.020 62.227 62.300 -0.155 0.000 1.048 257 V CB -0.124 31.497 31.823 -0.336 0.000 0.878 257 V HN 0.149 nan 8.190 nan 0.000 0.442 258 F N 2.951 123.014 119.950 0.190 0.000 2.668 258 F HA 0.667 5.194 4.527 0.000 0.000 0.297 258 F C 0.934 176.807 175.800 0.121 0.000 1.124 258 F CA 0.116 58.187 58.000 0.118 0.000 1.353 258 F CB 0.281 39.309 39.000 0.045 0.000 0.992 258 F HN 0.405 nan 8.300 nan 0.000 0.524 259 S N -2.378 113.468 115.700 0.244 0.000 2.570 259 S HA 0.572 5.042 4.470 0.000 0.000 0.270 259 S C 0.824 175.504 174.600 0.133 0.000 1.149 259 S CA -0.365 57.940 58.200 0.176 0.000 0.837 259 S CB 1.106 64.404 63.200 0.165 0.000 1.124 259 S HN 0.087 nan 8.310 nan 0.000 0.465 260 G N 0.936 109.793 108.800 0.095 0.000 2.440 260 G HA2 0.057 4.017 3.960 0.000 0.000 0.218 260 G HA3 0.057 4.017 3.960 0.000 0.000 0.218 260 G C 1.306 176.240 174.900 0.057 0.000 1.154 260 G CA 0.935 46.074 45.100 0.065 0.000 0.767 260 G HN 1.257 nan 8.290 nan 0.000 0.552 261 G N 0.610 109.447 108.800 0.062 0.000 2.440 261 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 261 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 261 G C 1.638 176.570 174.900 0.052 0.000 1.154 261 G CA 1.152 46.281 45.100 0.049 0.000 0.767 261 G HN 0.533 nan 8.290 nan 0.000 0.552 262 E N -0.036 120.227 120.200 0.105 0.000 2.072 262 E HA 0.011 4.361 4.350 0.000 0.000 0.191 262 E C 2.550 179.231 176.600 0.134 0.000 0.985 262 E CA 0.424 56.906 56.400 0.136 0.000 0.801 262 E CB -0.177 29.664 29.700 0.234 0.000 0.750 262 E HN 0.367 nan 8.360 nan 0.000 0.452 263 L N 1.003 122.312 121.223 0.142 0.000 2.141 263 L HA -0.134 4.206 4.340 0.000 0.000 0.209 263 L C 2.446 179.387 176.870 0.118 0.000 1.094 263 L CA 1.167 56.112 54.840 0.176 0.000 0.763 263 L CB -0.302 41.863 42.059 0.176 0.000 0.908 263 L HN 0.180 nan 8.230 nan 0.000 0.437 264 S N -1.070 114.645 115.700 0.025 0.000 2.562 264 S HA 0.018 4.488 4.470 0.000 0.000 0.221 264 S C 0.951 175.500 174.600 -0.085 0.000 0.975 264 S CA -0.307 57.876 58.200 -0.028 0.000 0.918 264 S CB -0.241 62.938 63.200 -0.036 0.000 0.772 264 S HN 0.273 nan 8.310 nan 0.000 0.531 265 R N 3.101 123.485 120.500 -0.193 0.000 2.570 265 R HA 0.168 4.508 4.340 0.000 0.000 0.277 265 R C 0.210 176.326 176.300 -0.307 0.000 1.039 265 R CA 0.009 55.892 56.100 -0.362 0.000 1.065 265 R CB 0.114 29.979 30.300 -0.725 0.000 0.964 265 R HN 0.611 nan 8.270 nan 0.000 0.428 266 N N 1.881 120.464 118.700 -0.195 0.000 2.326 266 N HA -0.079 4.661 4.740 0.000 0.000 0.239 266 N C 0.769 176.228 175.510 -0.085 0.000 1.301 266 N CA -0.345 52.644 53.050 -0.102 0.000 0.909 266 N CB 0.394 38.835 38.487 -0.077 0.000 1.156 266 N HN 0.530 nan 8.380 nan 0.000 0.462 267 I N 0.104 120.661 120.570 -0.022 0.000 2.264 267 I HA -0.248 3.922 4.170 0.000 0.000 0.248 267 I C 1.292 177.375 176.117 -0.057 0.000 1.111 267 I CA 1.407 62.695 61.300 -0.021 0.000 1.382 267 I CB -0.778 37.167 38.000 -0.092 0.000 1.060 267 I HN 0.519 nan 8.210 nan 0.000 0.418 268 N N 0.808 119.461 118.700 -0.078 0.000 2.120 268 N HA -0.174 4.566 4.740 0.000 0.000 0.188 268 N C 1.494 176.949 175.510 -0.091 0.000 1.024 268 N CA 1.667 54.667 53.050 -0.083 0.000 0.852 268 N CB -0.491 37.951 38.487 -0.074 0.000 1.003 268 N HN 0.414 nan 8.380 nan 0.000 0.424 269 D N -0.019 120.309 120.400 -0.119 0.000 2.144 269 D HA -0.087 4.554 4.640 0.000 0.000 0.200 269 D C 1.792 177.992 176.300 -0.168 0.000 0.978 269 D CA 0.783 54.692 54.000 -0.151 0.000 0.833 269 D CB -0.324 40.365 40.800 -0.184 0.000 0.961 269 D HN 0.363 nan 8.370 nan 0.000 0.470 270 H N 0.265 119.245 119.070 -0.150 0.000 2.352 270 H HA -0.035 4.521 4.556 0.000 0.000 0.299 270 H C 2.360 177.601 175.328 -0.144 0.000 1.097 270 H CA 0.758 56.692 56.048 -0.189 0.000 1.311 270 H CB -0.176 29.372 29.762 -0.357 0.000 1.377 270 H HN 0.225 nan 8.280 nan 0.000 0.504 271 I N 0.055 120.625 120.570 -0.001 0.000 2.252 271 I HA -0.223 3.947 4.170 0.000 0.000 0.245 271 I C 2.501 178.537 176.117 -0.135 0.000 1.102 271 I CA 0.842 62.109 61.300 -0.056 0.000 1.385 271 I CB -0.191 37.761 38.000 -0.080 0.000 1.064 271 I HN 0.056 nan 8.210 nan 0.000 0.414 272 S N 0.401 116.027 115.700 -0.123 0.000 2.370 272 S HA -0.161 4.309 4.470 0.000 0.000 0.226 272 S C 2.120 176.617 174.600 -0.172 0.000 1.033 272 S CA 1.355 59.483 58.200 -0.121 0.000 1.011 272 S CB -0.352 62.793 63.200 -0.092 0.000 0.852 272 S HN 0.224 nan 8.310 nan 0.000 0.457 273 V N 1.952 121.724 119.914 -0.237 0.000 2.295 273 V HA -0.223 3.897 4.120 0.000 0.000 0.246 273 V C 2.646 178.192 176.094 -0.914 0.000 1.049 273 V CA 1.717 63.767 62.300 -0.417 0.000 1.024 273 V CB -1.259 30.371 31.823 -0.321 0.000 0.648 273 V HN 0.549 nan 8.190 nan 0.000 0.447 274 A N -0.833 121.471 122.820 -0.860 0.000 1.883 274 A HA -0.281 4.039 4.320 0.000 0.000 0.217 274 A C 2.377 179.724 177.584 -0.397 0.000 1.186 274 A CA 2.351 53.859 52.037 -0.882 0.000 0.624 274 A CB -1.216 17.510 19.000 -0.456 0.000 0.822 274 A HN 0.602 nan 8.150 nan 0.000 0.444 275 c N -0.195 118.250 118.600 -0.259 0.000 2.413 275 c HA -0.121 4.449 4.570 0.000 0.000 0.276 275 c C 2.719 176.860 174.090 0.085 0.000 1.248 275 c CA 1.180 57.436 56.329 -0.121 0.000 1.742 275 c CB -1.598 40.801 42.510 -0.186 0.000 2.017 275 c HN 0.781 nan 8.230 nan 0.000 0.481 276 N N -0.414 118.336 118.700 0.083 0.000 2.244 276 N HA -0.153 4.587 4.740 0.000 0.000 0.183 276 N C 1.722 177.383 175.510 0.253 0.000 1.016 276 N CA 1.264 54.464 53.050 0.251 0.000 0.866 276 N CB -0.188 38.373 38.487 0.124 0.000 0.980 276 N HN 0.605 nan 8.380 nan 0.000 0.430 277 W N 1.210 122.575 121.300 0.108 0.000 2.321 277 W HA -0.018 4.642 4.660 0.000 0.000 0.306 277 W C 2.567 179.069 176.519 -0.028 0.000 1.217 277 W CA 1.195 58.572 57.345 0.054 0.000 1.257 277 W CB -1.449 27.977 29.460 -0.056 0.000 1.145 277 W HN 0.152 nan 8.180 nan 0.000 0.509 278 G N -0.926 108.014 108.800 0.233 0.000 2.404 278 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 278 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 278 G C 1.435 176.383 174.900 0.080 0.000 1.174 278 G CA 0.878 45.998 45.100 0.034 0.000 0.780 278 G HN 0.261 nan 8.290 nan 0.000 0.537 279 W N 1.113 122.557 121.300 0.239 0.000 2.335 279 W HA -0.018 4.642 4.660 0.000 0.000 0.311 279 W C 2.370 178.904 176.519 0.025 0.000 1.213 279 W CA 0.795 58.264 57.345 0.207 0.000 1.274 279 W CB 0.024 29.578 29.460 0.157 0.000 1.148 279 W HN 0.124 nan 8.180 nan 0.000 0.498 280 D N -0.391 120.037 120.400 0.048 0.000 2.162 280 D HA -0.069 4.572 4.640 0.000 0.000 0.203 280 D C 2.197 178.208 176.300 -0.482 0.000 0.967 280 D CA 1.522 55.344 54.000 -0.296 0.000 0.840 280 D CB -0.772 39.663 40.800 -0.609 0.000 0.972 280 D HN 0.101 nan 8.370 nan 0.000 0.482 281 A N 0.866 123.367 122.820 -0.532 0.000 1.972 281 A HA -0.184 4.136 4.320 0.000 0.000 0.219 281 A C 2.080 179.699 177.584 0.057 0.000 1.169 281 A CA 1.541 53.511 52.037 -0.112 0.000 0.635 281 A CB -0.319 18.776 19.000 0.158 0.000 0.810 281 A HN 0.044 nan 8.150 nan 0.000 0.446 282 K N 0.479 120.892 120.400 0.020 0.000 2.152 282 K HA -0.097 4.223 4.320 0.000 0.000 0.206 282 K C 1.690 178.321 176.600 0.051 0.000 1.048 282 K CA 1.700 57.973 56.287 -0.023 0.000 0.933 282 K CB -0.198 32.252 32.500 -0.084 0.000 0.721 282 K HN 0.526 nan 8.250 nan 0.000 0.447 283 K N 0.529 120.982 120.400 0.088 0.000 2.365 283 K HA -0.016 4.304 4.320 0.000 0.000 0.199 283 K C 0.036 176.706 176.600 0.117 0.000 1.045 283 K CA 0.437 56.786 56.287 0.103 0.000 0.962 283 K CB 0.096 32.661 32.500 0.109 0.000 0.759 283 K HN 0.291 nan 8.250 nan 0.000 0.469 284 E N 0.540 120.834 120.200 0.156 0.000 2.392 284 E HA -0.002 4.349 4.350 0.000 0.000 0.259 284 E C 0.718 177.398 176.600 0.134 0.000 1.108 284 E CA -0.015 56.510 56.400 0.207 0.000 0.916 284 E CB 1.060 30.968 29.700 0.347 0.000 0.989 284 E HN 0.096 nan 8.360 nan 0.000 0.432 285 S N 0.732 116.482 115.700 0.084 0.000 2.535 285 S HA 0.033 4.503 4.470 0.000 0.000 0.214 285 S C 0.451 174.922 174.600 -0.214 0.000 0.980 285 S CA -0.145 58.011 58.200 -0.073 0.000 0.907 285 S CB 0.109 63.224 63.200 -0.141 0.000 0.790 285 S HN 0.410 nan 8.310 nan 0.000 0.510 286 H N 0.094 119.191 119.070 0.045 0.000 2.533 286 H HA 0.253 4.810 4.556 0.000 0.000 0.343 286 H C -0.273 175.115 175.328 0.101 0.000 1.160 286 H CA -0.815 55.220 56.048 -0.022 0.000 1.218 286 H CB 0.456 30.218 29.762 0.000 0.000 1.566 286 H HN 0.296 nan 8.280 nan 0.000 0.522 287 W N 2.559 123.956 121.300 0.161 0.000 2.293 287 W HA -0.067 4.593 4.660 0.000 0.000 0.342 287 W C 0.551 177.134 176.519 0.108 0.000 1.274 287 W CA 0.273 57.687 57.345 0.114 0.000 1.290 287 W CB -0.744 28.727 29.460 0.018 0.000 1.176 287 W HN 0.682 nan 8.180 nan 0.000 0.570 288 N N -0.114 118.815 118.700 0.382 0.000 2.331 288 N HA 0.693 5.433 4.740 0.000 0.000 0.280 288 N C -2.110 173.573 175.510 0.288 0.000 1.155 288 N CA -0.889 52.331 53.050 0.283 0.000 0.822 288 N CB 2.023 40.716 38.487 0.343 0.000 1.619 288 N HN -0.026 nan 8.380 nan 0.000 0.476 289 V N -0.143 119.923 119.914 0.254 0.000 2.808 289 V HA 0.780 4.900 4.120 0.000 0.000 0.308 289 V C -0.411 175.778 176.094 0.158 0.000 1.099 289 V CA -1.035 61.390 62.300 0.208 0.000 0.920 289 V CB 1.799 33.754 31.823 0.219 0.000 1.014 289 V HN 1.014 nan 8.190 nan 0.000 0.425 290 A N 2.562 125.386 122.820 0.006 0.000 2.671 290 A HA 0.549 4.869 4.320 0.000 0.000 0.306 290 A C 1.346 178.981 177.584 0.084 0.000 1.473 290 A CA 0.420 52.349 52.037 -0.179 0.000 1.155 290 A CB -0.129 18.168 19.000 -1.172 0.000 1.123 290 A HN 1.240 nan 8.150 nan 0.000 0.545 291 G N 1.162 110.104 108.800 0.236 0.000 2.623 291 G HA2 0.204 4.164 3.960 0.000 0.000 0.214 291 G HA3 0.204 4.164 3.960 0.000 0.000 0.214 291 G C 0.518 175.520 174.900 0.170 0.000 1.138 291 G CA 0.297 45.576 45.100 0.299 0.000 0.794 291 G HN 0.701 nan 8.290 nan 0.000 0.535 292 Q N -0.441 119.333 119.800 -0.044 0.000 2.284 292 Q HA 0.473 4.813 4.340 0.000 0.000 0.269 292 Q C -1.414 174.642 176.000 0.093 0.000 1.026 292 Q CA -1.028 54.746 55.803 -0.047 0.000 0.831 292 Q CB 2.517 30.970 28.738 -0.475 0.000 1.322 292 Q HN 0.486 nan 8.270 nan 0.000 0.419 293 W N 0.345 121.657 121.300 0.021 0.000 2.982 293 W HA 0.695 5.355 4.660 0.000 0.000 0.344 293 W C -1.523 174.971 176.519 -0.042 0.000 1.215 293 W CA -0.606 56.755 57.345 0.026 0.000 1.182 293 W CB 0.439 30.010 29.460 0.185 0.000 1.437 293 W HN 0.771 nan 8.180 nan 0.000 0.570 294 S N -0.523 115.160 115.700 -0.029 0.000 2.790 294 S HA 0.711 5.181 4.470 0.000 0.000 0.292 294 S C -0.031 174.544 174.600 -0.042 0.000 1.197 294 S CA -0.036 57.764 58.200 -0.666 0.000 0.851 294 S CB 1.160 63.827 63.200 -0.888 0.000 1.217 294 S HN 1.442 nan 8.310 nan 0.000 0.526 295 A N -0.068 122.762 122.820 0.016 0.000 2.251 295 A HA 0.710 5.030 4.320 0.000 0.000 0.209 295 A C 1.172 178.810 177.584 0.090 0.000 1.187 295 A CA 0.433 52.577 52.037 0.177 0.000 0.823 295 A CB -1.179 17.962 19.000 0.236 0.000 0.846 295 A HN 1.520 nan 8.150 nan 0.000 0.486 296 A N -0.149 122.534 122.820 -0.229 0.000 2.524 296 A HA 0.481 4.801 4.320 0.000 0.000 0.250 296 A C 0.630 178.142 177.584 -0.121 0.000 1.078 296 A CA 0.020 51.894 52.037 -0.270 0.000 0.761 296 A CB -0.111 18.562 19.000 -0.546 0.000 1.012 296 A HN 0.449 nan 8.150 nan 0.000 0.500 297 L N 2.226 123.313 121.223 -0.226 0.000 2.693 297 L HA 0.177 4.517 4.340 0.000 0.000 0.235 297 L C 1.016 177.717 176.870 -0.282 0.000 1.127 297 L CA 0.625 55.237 54.840 -0.380 0.000 0.914 297 L CB 0.097 41.869 42.059 -0.477 0.000 1.193 297 L HN 0.914 nan 8.230 nan 0.000 0.502 298 T N -4.943 109.443 114.554 -0.281 0.000 2.865 298 T HA 0.283 4.633 4.350 0.000 0.000 0.294 298 T C -0.447 174.156 174.700 -0.163 0.000 1.119 298 T CA -0.665 61.213 62.100 -0.369 0.000 1.007 298 T CB 2.007 70.412 68.868 -0.771 0.000 1.225 298 T HN 0.075 nan 8.240 nan 0.000 0.515 299 D N -0.235 120.102 120.400 -0.105 0.000 2.738 299 D HA 0.174 4.815 4.640 0.000 0.000 0.246 299 D C 1.056 177.356 176.300 0.001 0.000 1.270 299 D CA -0.489 53.483 54.000 -0.048 0.000 0.833 299 D CB -0.988 39.778 40.800 -0.056 0.000 1.040 299 D HN 0.482 nan 8.370 nan 0.000 0.487 300 c N 0.438 119.026 118.600 -0.021 0.000 2.468 300 c HA 0.343 4.914 4.570 0.000 0.000 0.277 300 c C 1.569 175.685 174.090 0.042 0.000 1.400 300 c CA 0.150 56.480 56.329 0.001 0.000 1.770 300 c CB -1.119 41.353 42.510 -0.063 0.000 1.905 300 c HN 0.589 nan 8.230 nan 0.000 0.519 301 A N 1.530 124.408 122.820 0.096 0.000 2.567 301 A HA 0.144 4.464 4.320 0.000 0.000 0.240 301 A C 0.446 178.039 177.584 0.017 0.000 1.053 301 A CA 0.306 52.407 52.037 0.106 0.000 0.755 301 A CB 0.049 19.152 19.000 0.172 0.000 0.978 301 A HN 0.630 nan 8.150 nan 0.000 0.507 302 K N 2.671 123.058 120.400 -0.021 0.000 2.472 302 K HA 0.019 4.339 4.320 0.000 0.000 0.280 302 K C -0.502 176.078 176.600 -0.034 0.000 1.028 302 K CA 0.122 56.308 56.287 -0.168 0.000 1.045 302 K CB -0.017 32.250 32.500 -0.388 0.000 0.902 302 K HN 0.753 nan 8.250 nan 0.000 0.478 303 W N 2.452 123.726 121.300 -0.043 0.000 2.869 303 W HA -0.268 4.392 4.660 0.000 0.000 0.285 303 W C 0.784 177.218 176.519 -0.141 0.000 1.098 303 W CA 0.430 57.722 57.345 -0.088 0.000 0.571 303 W CB -2.336 27.080 29.460 -0.073 0.000 2.131 303 W HN 0.693 nan 8.180 nan 0.000 1.367 304 L N 1.765 122.953 121.223 -0.059 0.000 2.081 304 L HA -0.175 4.165 4.340 0.000 0.000 0.212 304 L C 1.937 178.644 176.870 -0.272 0.000 1.080 304 L CA 2.646 57.219 54.840 -0.445 0.000 0.754 304 L CB -0.599 41.175 42.059 -0.476 0.000 0.893 304 L HN -0.036 nan 8.230 nan 0.000 0.433 305 N N 0.053 118.659 118.700 -0.158 0.000 2.467 305 N HA 0.199 4.939 4.740 0.000 0.000 0.184 305 N C 0.660 176.039 175.510 -0.218 0.000 1.106 305 N CA 0.907 53.838 53.050 -0.198 0.000 0.892 305 N CB 0.374 38.650 38.487 -0.352 0.000 0.969 305 N HN 0.477 nan 8.380 nan 0.000 0.454 306 G N -0.481 108.224 108.800 -0.157 0.000 2.335 306 G HA2 -0.089 3.871 3.960 0.000 0.000 0.592 306 G HA3 -0.089 3.871 3.960 0.000 0.000 0.592 306 G C -0.908 173.859 174.900 -0.221 0.000 1.442 306 G CA -0.956 44.040 45.100 -0.173 0.000 0.976 306 G HN -0.054 nan 8.290 nan 0.000 0.652 307 V N 1.819 121.444 119.914 -0.481 0.000 2.720 307 V HA 0.189 4.309 4.120 0.000 0.000 0.307 307 V C 1.470 177.335 176.094 -0.382 0.000 1.071 307 V CA 1.607 63.370 62.300 -0.895 0.000 1.199 307 V CB 0.976 32.232 31.823 -0.945 0.000 0.900 307 V HN 1.704 nan 8.190 nan 0.000 0.494 308 N N 2.570 121.170 118.700 -0.166 0.000 2.741 308 N HA -0.191 4.549 4.740 0.000 0.000 0.250 308 N C -0.097 175.429 175.510 0.027 0.000 1.115 308 N CA 1.186 54.259 53.050 0.038 0.000 0.724 308 N CB -0.537 37.939 38.487 -0.019 0.000 1.090 308 N HN 0.827 nan 8.380 nan 0.000 0.558 309 R N -0.866 119.631 120.500 -0.004 0.000 2.686 309 R HA 0.701 5.041 4.340 0.000 0.000 0.286 309 R C 0.896 177.127 176.300 -0.114 0.000 0.969 309 R CA -0.317 55.688 56.100 -0.158 0.000 0.898 309 R CB 1.453 31.448 30.300 -0.510 0.000 1.183 309 R HN 0.122 nan 8.270 nan 0.000 0.456 310 G N 0.458 109.205 108.800 -0.089 0.000 2.543 310 G HA2 0.562 4.522 3.960 0.000 0.000 0.267 310 G HA3 0.562 4.522 3.960 0.000 0.000 0.267 310 G C -0.983 173.916 174.900 -0.002 0.000 1.406 310 G CA -0.567 44.544 45.100 0.018 0.000 1.048 310 G HN 0.593 nan 8.290 nan 0.000 0.548 311 A N -1.006 121.874 122.820 0.101 0.000 2.292 311 A HA 0.548 4.868 4.320 0.000 0.000 0.319 311 A C 1.256 178.968 177.584 0.214 0.000 1.206 311 A CA -0.569 51.551 52.037 0.139 0.000 0.835 311 A CB 1.047 20.120 19.000 0.122 0.000 1.164 311 A HN 0.657 nan 8.150 nan 0.000 0.505 312 R N 0.990 121.640 120.500 0.250 0.000 2.120 312 R HA -0.173 4.167 4.340 0.000 0.000 0.234 312 R C 1.319 177.705 176.300 0.144 0.000 1.123 312 R CA 1.855 58.080 56.100 0.208 0.000 0.975 312 R CB -0.332 30.086 30.300 0.198 0.000 0.866 312 R HN 0.875 nan 8.270 nan 0.000 0.446 313 Y N 2.503 122.809 120.300 0.011 0.000 2.207 313 Y HA -0.236 4.314 4.550 0.000 0.000 0.287 313 Y C 1.612 177.429 175.900 -0.139 0.000 1.156 313 Y CA 1.925 59.983 58.100 -0.070 0.000 1.182 313 Y CB 0.068 38.477 38.460 -0.086 0.000 0.979 313 Y HN 0.177 nan 8.280 nan 0.000 0.521 314 E N -1.157 119.065 120.200 0.037 0.000 2.496 314 E HA 0.281 4.631 4.350 0.000 0.000 0.200 314 E C 1.038 177.753 176.600 0.191 0.000 1.016 314 E CA 0.292 56.712 56.400 0.033 0.000 0.962 314 E CB -0.065 29.735 29.700 0.167 0.000 1.071 314 E HN 0.338 nan 8.360 nan 0.000 0.457 315 G N 0.711 109.579 108.800 0.114 0.000 2.249 315 G HA2 -0.313 3.647 3.960 0.000 0.000 0.273 315 G HA3 -0.313 3.647 3.960 0.000 0.000 0.273 315 G C 0.611 175.594 174.900 0.139 0.000 1.036 315 G CA 0.221 45.400 45.100 0.132 0.000 0.824 315 G HN 0.641 nan 8.290 nan 0.000 0.504 316 A N -1.206 121.712 122.820 0.163 0.000 2.503 316 A HA 0.692 5.012 4.320 0.000 0.000 0.263 316 A C -0.026 177.713 177.584 0.258 0.000 1.258 316 A CA 0.436 52.577 52.037 0.174 0.000 0.936 316 A CB 0.600 19.694 19.000 0.156 0.000 1.070 316 A HN 1.487 nan 8.150 nan 0.000 0.522 317 Y N -1.575 118.767 120.300 0.070 0.000 2.565 317 Y HA 0.416 4.966 4.550 0.000 0.000 0.330 317 Y C -0.435 175.502 175.900 0.061 0.000 1.150 317 Y CA -0.673 57.466 58.100 0.067 0.000 1.055 317 Y CB 1.218 39.723 38.460 0.076 0.000 1.337 317 Y HN 0.253 nan 8.280 nan 0.000 0.457 318 D N 3.094 123.128 120.400 -0.611 0.000 2.945 318 D HA -0.236 4.404 4.640 0.000 0.000 0.225 318 D C -0.163 176.028 176.300 -0.181 0.000 1.158 318 D CA 1.689 55.382 54.000 -0.511 0.000 0.805 318 D CB -1.045 39.472 40.800 -0.472 0.000 1.098 318 D HN 0.734 nan 8.370 nan 0.000 0.426 319 N N -2.454 116.181 118.700 -0.108 0.000 2.678 319 N HA -0.226 4.514 4.740 0.000 0.000 0.249 319 N C 0.119 175.622 175.510 -0.012 0.000 1.119 319 N CA 1.309 54.335 53.050 -0.039 0.000 0.718 319 N CB -1.561 36.902 38.487 -0.041 0.000 1.060 319 N HN 0.673 nan 8.380 nan 0.000 0.552 320 A N 0.519 123.342 122.820 0.004 0.000 2.322 320 A HA 0.552 4.872 4.320 0.000 0.000 0.269 320 A C -1.576 176.024 177.584 0.028 0.000 1.094 320 A CA -0.879 51.171 52.037 0.021 0.000 0.807 320 A CB 0.391 19.417 19.000 0.043 0.000 1.047 320 A HN 0.055 nan 8.150 nan 0.000 0.487 321 P HA 0.098 nan 4.420 nan 0.000 0.274 321 P C -0.831 176.480 177.300 0.018 0.000 1.231 321 P CA -0.060 63.055 63.100 0.025 0.000 0.790 321 P CB 0.285 31.989 31.700 0.007 0.000 0.951 322 Y N 2.383 122.640 120.300 -0.071 0.000 2.632 322 Y HA 0.026 4.576 4.550 0.000 0.000 0.329 322 Y C 1.078 176.863 175.900 -0.192 0.000 1.174 322 Y CA 0.515 58.545 58.100 -0.117 0.000 1.469 322 Y CB -0.001 38.410 38.460 -0.081 0.000 1.242 322 Y HN 0.238 nan 8.280 nan 0.000 0.540 323 I N 4.084 124.129 120.570 -0.876 0.000 3.136 323 I HA 0.327 4.497 4.170 0.000 0.000 0.262 323 I C 1.157 176.529 176.117 -1.240 0.000 1.132 323 I CA 0.509 61.263 61.300 -0.911 0.000 1.450 323 I CB 0.212 37.618 38.000 -0.989 0.000 1.315 323 I HN 0.737 nan 8.210 nan 0.000 0.460 324 G N -0.152 107.643 108.800 -1.675 0.000 2.623 324 G HA2 0.398 4.358 3.960 0.000 0.000 0.290 324 G HA3 0.398 4.358 3.960 0.000 0.000 0.290 324 G C -1.383 173.216 174.900 -0.501 0.000 1.437 324 G CA -0.335 44.181 45.100 -0.974 0.000 0.798 324 G HN -0.074 nan 8.290 nan 0.000 0.488 325 S N -0.784 114.918 115.700 0.003 0.000 2.548 325 S HA 0.237 4.707 4.470 0.000 0.000 0.277 325 S C 0.969 175.653 174.600 0.140 0.000 1.315 325 S CA -0.533 57.765 58.200 0.164 0.000 1.050 325 S CB 1.276 64.591 63.200 0.190 0.000 0.918 325 S HN 0.647 nan 8.310 nan 0.000 0.497 326 c N 2.309 120.992 118.600 0.138 0.000 2.467 326 c HA -0.005 4.565 4.570 0.000 0.000 0.279 326 c C 2.762 176.881 174.090 0.049 0.000 1.347 326 c CA 0.111 56.486 56.329 0.077 0.000 1.748 326 c CB -0.904 41.653 42.510 0.078 0.000 1.977 326 c HN 0.911 nan 8.230 nan 0.000 0.501 327 Q N 1.428 121.267 119.800 0.064 0.000 2.077 327 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 327 Q C -0.500 175.537 176.000 0.062 0.000 0.989 327 Q CA 2.269 58.105 55.803 0.056 0.000 0.853 327 Q CB -1.169 27.602 28.738 0.054 0.000 0.907 327 Q HN 0.462 nan 8.270 nan 0.000 0.418 328 P HA -0.104 nan 4.420 nan 0.000 0.225 328 P C 0.276 177.637 177.300 0.103 0.000 1.148 328 P CA 1.089 64.228 63.100 0.065 0.000 0.779 328 P CB 0.061 31.780 31.700 0.032 0.000 0.780 329 L N -2.098 119.156 121.223 0.051 0.000 2.607 329 L HA 0.136 4.476 4.340 0.000 0.000 0.228 329 L C 1.836 178.908 176.870 0.336 0.000 1.123 329 L CA 0.051 54.927 54.840 0.059 0.000 0.890 329 L CB -0.341 41.544 42.059 -0.290 0.000 1.103 329 L HN -0.047 nan 8.230 nan 0.000 0.468 330 L N -0.582 120.768 121.223 0.212 0.000 2.313 330 L HA 0.005 4.345 4.340 0.000 0.000 0.214 330 L C 0.412 177.382 176.870 0.167 0.000 1.119 330 L CA 0.658 55.605 54.840 0.178 0.000 0.809 330 L CB -0.095 42.019 42.059 0.092 0.000 0.933 330 L HN 0.194 nan 8.230 nan 0.000 0.449 331 D N -0.395 120.099 120.400 0.157 0.000 2.408 331 D HA 0.153 4.793 4.640 0.000 0.000 0.243 331 D C 0.651 176.862 176.300 -0.148 0.000 1.075 331 D CA -0.334 53.675 54.000 0.016 0.000 0.832 331 D CB 1.706 42.517 40.800 0.017 0.000 1.162 331 D HN -0.010 nan 8.370 nan 0.000 0.515 332 I N 2.587 122.877 120.570 -0.466 0.000 2.454 332 I HA -0.207 3.963 4.170 0.000 0.000 0.254 332 I C 1.388 177.180 176.117 -0.541 0.000 1.156 332 I CA 0.854 61.508 61.300 -1.076 0.000 1.433 332 I CB 0.279 37.704 38.000 -0.958 0.000 1.082 332 I HN 0.286 nan 8.210 nan 0.000 0.432 333 S N 0.151 115.704 115.700 -0.244 0.000 2.447 333 S HA -0.146 4.324 4.470 0.000 0.000 0.233 333 S C 1.610 176.208 174.600 -0.002 0.000 1.006 333 S CA 0.912 59.052 58.200 -0.099 0.000 0.957 333 S CB -0.122 63.040 63.200 -0.064 0.000 0.773 333 S HN 0.585 nan 8.310 nan 0.000 0.507 334 Q N -0.751 119.080 119.800 0.052 0.000 2.319 334 Q HA 0.055 4.395 4.340 0.000 0.000 0.202 334 Q C -0.623 175.548 176.000 0.285 0.000 0.896 334 Q CA -0.183 55.706 55.803 0.145 0.000 0.942 334 Q CB 0.245 29.067 28.738 0.139 0.000 1.083 334 Q HN 0.462 nan 8.270 nan 0.000 0.510 335 W N 2.609 123.922 121.300 0.022 0.000 2.181 335 W HA 0.055 4.716 4.660 0.000 0.000 0.335 335 W C 1.006 177.553 176.519 0.047 0.000 1.310 335 W CA -1.026 56.343 57.345 0.039 0.000 1.226 335 W CB 0.237 29.750 29.460 0.088 0.000 1.155 335 W HN -0.044 nan 8.180 nan 0.000 0.565 336 S N 1.515 117.355 115.700 0.234 0.000 2.584 336 S HA -0.018 4.452 4.470 0.000 0.000 0.270 336 S C 0.910 175.616 174.600 0.177 0.000 1.346 336 S CA -0.245 58.047 58.200 0.154 0.000 1.018 336 S CB 1.087 64.339 63.200 0.087 0.000 0.899 336 S HN 0.492 nan 8.310 nan 0.000 0.542 337 D N 1.204 121.678 120.400 0.123 0.000 2.123 337 D HA -0.125 4.516 4.640 0.000 0.000 0.196 337 D C 1.808 178.165 176.300 0.096 0.000 0.992 337 D CA 1.679 55.744 54.000 0.108 0.000 0.833 337 D CB -0.276 40.571 40.800 0.077 0.000 0.954 337 D HN 0.795 nan 8.370 nan 0.000 0.455 338 E N -0.524 119.722 120.200 0.077 0.000 2.077 338 E HA -0.193 4.157 4.350 0.000 0.000 0.193 338 E C 1.983 178.601 176.600 0.030 0.000 0.989 338 E CA 0.765 57.193 56.400 0.045 0.000 0.800 338 E CB -0.068 29.653 29.700 0.034 0.000 0.746 338 E HN 0.357 nan 8.360 nan 0.000 0.452 339 H N 0.983 120.022 119.070 -0.051 0.000 2.389 339 H HA -0.012 4.544 4.556 0.000 0.000 0.299 339 H C 1.736 177.040 175.328 -0.040 0.000 1.081 339 H CA 1.440 57.396 56.048 -0.154 0.000 1.345 339 H CB 0.279 29.827 29.762 -0.357 0.000 1.393 339 H HN -0.047 nan 8.280 nan 0.000 0.520 340 K N -1.024 119.471 120.400 0.159 0.000 2.057 340 K HA -0.095 4.225 4.320 0.000 0.000 0.207 340 K C 2.118 178.754 176.600 0.061 0.000 1.049 340 K CA 1.718 58.129 56.287 0.208 0.000 0.931 340 K CB -0.028 32.610 32.500 0.230 0.000 0.714 340 K HN 0.235 nan 8.250 nan 0.000 0.440 341 T N 1.469 116.042 114.554 0.031 0.000 2.708 341 T HA -0.127 4.224 4.350 0.000 0.000 0.266 341 T C 1.242 175.841 174.700 -0.169 0.000 1.037 341 T CA 1.593 63.694 62.100 0.002 0.000 1.146 341 T CB -0.315 68.579 68.868 0.044 0.000 0.865 341 T HN 0.169 nan 8.240 nan 0.000 0.435 342 D N 0.896 121.172 120.400 -0.208 0.000 2.123 342 D HA -0.077 4.563 4.640 0.000 0.000 0.196 342 D C 2.342 178.478 176.300 -0.275 0.000 0.992 342 D CA 1.258 55.086 54.000 -0.285 0.000 0.833 342 D CB -0.646 39.961 40.800 -0.321 0.000 0.954 342 D HN 0.320 nan 8.370 nan 0.000 0.455 343 T N 0.315 114.708 114.554 -0.269 0.000 2.708 343 T HA -0.176 4.174 4.350 0.000 0.000 0.266 343 T C 1.971 176.642 174.700 -0.048 0.000 1.037 343 T CA 1.428 63.452 62.100 -0.127 0.000 1.146 343 T CB -0.076 68.779 68.868 -0.021 0.000 0.865 343 T HN 0.030 nan 8.240 nan 0.000 0.435 344 R N 1.154 121.621 120.500 -0.055 0.000 2.073 344 R HA 0.019 4.359 4.340 0.000 0.000 0.234 344 R C 2.474 178.708 176.300 -0.111 0.000 1.134 344 R CA 1.463 57.542 56.100 -0.034 0.000 0.952 344 R CB -0.214 30.153 30.300 0.112 0.000 0.850 344 R HN 0.299 nan 8.270 nan 0.000 0.433 345 R N -1.319 118.985 120.500 -0.328 0.000 2.091 345 R HA -0.199 4.142 4.340 0.000 0.000 0.238 345 R C 2.159 178.351 176.300 -0.181 0.000 1.136 345 R CA 1.788 57.607 56.100 -0.469 0.000 0.959 345 R CB -0.595 29.286 30.300 -0.699 0.000 0.856 345 R HN 0.300 nan 8.270 nan 0.000 0.437 346 Y N 1.285 121.428 120.300 -0.261 0.000 2.220 346 Y HA -0.084 4.466 4.550 0.000 0.000 0.291 346 Y C 1.902 177.718 175.900 -0.140 0.000 1.129 346 Y CA 0.951 58.935 58.100 -0.192 0.000 1.161 346 Y CB -0.219 38.130 38.460 -0.186 0.000 0.997 346 Y HN -0.065 nan 8.280 nan 0.000 0.522 347 I N 0.022 120.499 120.570 -0.156 0.000 2.179 347 I HA -0.307 3.864 4.170 0.000 0.000 0.242 347 I C 2.251 178.157 176.117 -0.352 0.000 1.088 347 I CA 1.813 62.961 61.300 -0.253 0.000 1.357 347 I CB -0.402 37.391 38.000 -0.345 0.000 1.051 347 I HN 0.244 nan 8.210 nan 0.000 0.409 348 E N 0.912 120.953 120.200 -0.266 0.000 2.077 348 E HA -0.213 4.137 4.350 0.000 0.000 0.193 348 E C 2.352 178.803 176.600 -0.249 0.000 0.989 348 E CA 1.271 57.536 56.400 -0.224 0.000 0.800 348 E CB -0.197 29.458 29.700 -0.075 0.000 0.746 348 E HN 0.519 nan 8.360 nan 0.000 0.452 349 A N 1.362 124.035 122.820 -0.245 0.000 1.902 349 A HA -0.269 4.051 4.320 0.000 0.000 0.217 349 A C 2.076 179.411 177.584 -0.414 0.000 1.181 349 A CA 1.488 53.366 52.037 -0.265 0.000 0.623 349 A CB -0.461 18.414 19.000 -0.208 0.000 0.818 349 A HN 0.183 nan 8.150 nan 0.000 0.443 350 Q N -0.519 118.925 119.800 -0.593 0.000 2.050 350 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 350 Q C 2.134 177.404 176.000 -1.217 0.000 0.980 350 Q CA 1.431 56.600 55.803 -1.056 0.000 0.840 350 Q CB -0.338 27.784 28.738 -1.028 0.000 0.898 350 Q HN 0.688 nan 8.270 nan 0.000 0.424 351 L N 0.807 121.536 121.223 -0.823 0.000 2.012 351 L HA -0.256 4.084 4.340 0.000 0.000 0.210 351 L C 1.897 178.594 176.870 -0.288 0.000 1.073 351 L CA 1.102 55.575 54.840 -0.612 0.000 0.748 351 L CB -0.487 41.293 42.059 -0.466 0.000 0.891 351 L HN 0.215 nan 8.230 nan 0.000 0.431 352 D N 0.065 120.330 120.400 -0.225 0.000 2.097 352 D HA -0.151 4.489 4.640 0.000 0.000 0.195 352 D C 2.244 178.505 176.300 -0.064 0.000 0.989 352 D CA 1.526 55.497 54.000 -0.048 0.000 0.827 352 D CB -0.125 40.686 40.800 0.019 0.000 0.966 352 D HN 0.316 nan 8.370 nan 0.000 0.456 353 A N 0.519 123.243 122.820 -0.160 0.000 1.883 353 A HA -0.177 4.143 4.320 0.000 0.000 0.217 353 A C 1.937 179.470 177.584 -0.085 0.000 1.186 353 A CA 1.187 53.089 52.037 -0.226 0.000 0.624 353 A CB -0.842 17.994 19.000 -0.273 0.000 0.822 353 A HN 0.137 nan 8.150 nan 0.000 0.444 354 F N 0.173 120.099 119.950 -0.039 0.000 2.293 354 F HA 0.039 4.566 4.527 0.000 0.000 0.297 354 F C 2.273 178.171 175.800 0.164 0.000 1.089 354 F CA 0.672 58.714 58.000 0.070 0.000 1.377 354 F CB -0.888 38.137 39.000 0.042 0.000 1.051 354 F HN 0.319 nan 8.300 nan 0.000 0.511 355 E N -1.112 119.294 120.200 0.343 0.000 2.338 355 E HA -0.227 4.123 4.350 0.000 0.000 0.197 355 E C 1.692 178.389 176.600 0.161 0.000 1.007 355 E CA 0.548 57.114 56.400 0.277 0.000 0.849 355 E CB -0.370 29.499 29.700 0.281 0.000 0.774 355 E HN 0.405 nan 8.360 nan 0.000 0.506 356 Y N 1.890 122.105 120.300 -0.143 0.000 2.421 356 Y HA -0.178 4.372 4.550 0.000 0.000 0.292 356 Y C 1.901 177.724 175.900 -0.129 0.000 1.136 356 Y CA 1.380 59.294 58.100 -0.309 0.000 1.255 356 Y CB -0.085 37.859 38.460 -0.861 0.000 0.991 356 Y HN 0.051 nan 8.280 nan 0.000 0.552 357 T N -4.682 109.888 114.554 0.026 0.000 1.744 357 T HA 0.356 4.706 4.350 0.000 0.000 0.186 357 T C 1.821 176.601 174.700 0.133 0.000 0.723 357 T CA 0.083 62.214 62.100 0.051 0.000 1.264 357 T CB -0.309 68.631 68.868 0.119 0.000 3.334 357 T HN -0.004 nan 8.240 nan 0.000 0.421 358 G N -0.053 108.861 108.800 0.190 0.000 2.744 358 G HA2 0.474 4.434 3.960 0.000 0.000 0.211 358 G HA3 0.474 4.434 3.960 0.000 0.000 0.211 358 G C 0.907 175.882 174.900 0.124 0.000 1.143 358 G CA 0.366 45.579 45.100 0.187 0.000 0.788 358 G HN 1.473 nan 8.290 nan 0.000 0.534 359 G N -0.861 108.035 108.800 0.159 0.000 2.396 359 G HA2 0.114 4.074 3.960 0.000 0.000 0.254 359 G HA3 0.114 4.074 3.960 0.000 0.000 0.254 359 G C -0.712 174.296 174.900 0.180 0.000 1.248 359 G CA -0.332 44.836 45.100 0.114 0.000 1.033 359 G HN 0.984 nan 8.290 nan 0.000 0.502 360 W N -1.550 119.797 121.300 0.079 0.000 3.213 360 W HA 0.658 5.318 4.660 0.000 0.000 0.318 360 W C -1.183 175.520 176.519 0.307 0.000 1.248 360 W CA -0.988 56.472 57.345 0.192 0.000 1.187 360 W CB 1.317 31.003 29.460 0.377 0.000 1.403 360 W HN 0.984 nan 8.180 nan 0.000 0.556 361 V N 2.993 123.390 119.914 0.805 0.000 2.445 361 V HA 0.180 4.300 4.120 0.000 0.000 0.283 361 V C -0.609 175.859 176.094 0.623 0.000 1.014 361 V CA -0.560 62.074 62.300 0.556 0.000 0.852 361 V CB 1.057 33.022 31.823 0.236 0.000 1.021 361 V HN 0.493 nan 8.190 nan 0.000 0.435 362 F N 4.675 124.868 119.950 0.405 0.000 2.484 362 F HA 0.330 4.857 4.527 0.000 0.000 0.360 362 F C 0.091 175.899 175.800 0.013 0.000 1.101 362 F CA 0.070 57.942 58.000 -0.212 0.000 1.251 362 F CB 0.670 39.613 39.000 -0.095 0.000 1.132 362 F HN 0.622 nan 8.300 nan 0.000 0.570 363 W N 8.514 129.468 121.300 -0.577 0.000 2.288 363 W HA 0.459 5.119 4.660 0.000 0.000 0.325 363 W C -1.102 175.362 176.519 -0.091 0.000 1.019 363 W CA -0.358 56.920 57.345 -0.111 0.000 1.403 363 W CB 1.063 30.599 29.460 0.127 0.000 1.226 363 W HN 0.561 nan 8.180 nan 0.000 0.391 364 S N 4.699 120.446 115.700 0.079 0.000 2.720 364 S HA 0.259 4.729 4.470 0.000 0.000 0.287 364 S C 0.503 175.192 174.600 0.149 0.000 1.168 364 S CA -0.735 57.327 58.200 -0.231 0.000 0.832 364 S CB 0.477 63.145 63.200 -0.886 0.000 1.166 364 S HN 0.640 nan 8.310 nan 0.000 0.493 365 W N 2.703 123.868 121.300 -0.225 0.000 2.318 365 W HA -0.022 4.638 4.660 0.000 0.000 0.313 365 W C 0.412 176.801 176.519 -0.217 0.000 1.221 365 W CA 1.691 58.881 57.345 -0.259 0.000 1.266 365 W CB -0.033 29.170 29.460 -0.427 0.000 1.150 365 W HN 0.697 nan 8.180 nan 0.000 0.496 366 K N -0.049 120.138 120.400 -0.354 0.000 2.551 366 K HA 0.457 4.777 4.320 0.000 0.000 0.269 366 K C -1.001 175.521 176.600 -0.130 0.000 0.949 366 K CA -0.509 55.485 56.287 -0.488 0.000 0.849 366 K CB 1.957 33.917 32.500 -0.901 0.000 1.411 366 K HN -0.091 nan 8.250 nan 0.000 0.432 367 T N -2.090 112.447 114.554 -0.029 0.000 2.883 367 T HA 0.302 4.652 4.350 0.000 0.000 0.296 367 T C 0.512 175.325 174.700 0.188 0.000 1.117 367 T CA -0.832 61.391 62.100 0.205 0.000 1.006 367 T CB 1.897 70.889 68.868 0.207 0.000 1.191 367 T HN 0.671 nan 8.240 nan 0.000 0.508 368 E N 1.109 121.478 120.200 0.283 0.000 2.051 368 E HA -0.098 4.252 4.350 0.000 0.000 0.192 368 E C 0.502 177.164 176.600 0.104 0.000 0.991 368 E CA 1.632 58.152 56.400 0.201 0.000 0.799 368 E CB -0.049 29.764 29.700 0.189 0.000 0.748 368 E HN 0.802 nan 8.360 nan 0.000 0.449 369 N N -1.679 117.085 118.700 0.107 0.000 2.423 369 N HA 0.135 4.875 4.740 0.000 0.000 0.262 369 N C -1.131 174.451 175.510 0.120 0.000 1.467 369 N CA 0.003 53.101 53.050 0.080 0.000 0.847 369 N CB 0.408 38.927 38.487 0.054 0.000 1.394 369 N HN 0.018 nan 8.380 nan 0.000 0.495 370 A N 1.439 124.372 122.820 0.188 0.000 2.508 370 A HA 0.588 4.908 4.320 0.000 0.000 0.336 370 A C -1.637 176.143 177.584 0.326 0.000 1.360 370 A CA -1.272 50.951 52.037 0.309 0.000 0.841 370 A CB 1.192 20.457 19.000 0.441 0.000 1.136 370 A HN 0.104 nan 8.150 nan 0.000 0.489 371 P HA -0.178 nan 4.420 nan 0.000 0.218 371 P C 0.769 178.181 177.300 0.187 0.000 1.149 371 P CA 1.215 64.376 63.100 0.102 0.000 0.817 371 P CB 0.345 31.994 31.700 -0.085 0.000 0.785 372 E N -1.309 119.070 120.200 0.299 0.000 2.333 372 E HA -0.144 4.206 4.350 0.000 0.000 0.198 372 E C 0.794 177.349 176.600 -0.076 0.000 1.007 372 E CA 0.913 57.382 56.400 0.115 0.000 0.845 372 E CB -0.376 29.292 29.700 -0.053 0.000 0.766 372 E HN 0.449 nan 8.360 nan 0.000 0.507 373 W N 0.024 121.528 121.300 0.340 0.000 2.846 373 W HA 0.271 4.931 4.660 0.000 0.000 0.391 373 W C 0.193 176.932 176.519 0.367 0.000 1.011 373 W CA -0.379 57.192 57.345 0.378 0.000 1.832 373 W CB 0.953 30.697 29.460 0.472 0.000 1.151 373 W HN -0.242 nan 8.180 nan 0.000 0.582 374 S N 0.638 116.583 115.700 0.408 0.000 2.707 374 S HA 0.189 4.659 4.470 0.000 0.000 0.312 374 S C 0.327 174.874 174.600 -0.088 0.000 1.116 374 S CA -0.703 57.578 58.200 0.134 0.000 1.078 374 S CB 0.240 63.418 63.200 -0.037 0.000 0.997 374 S HN 0.187 nan 8.310 nan 0.000 0.477 375 F N 4.727 124.473 119.950 -0.340 0.000 2.126 375 F HA -0.118 4.409 4.527 0.000 0.000 0.299 375 F C 2.246 177.583 175.800 -0.771 0.000 1.096 375 F CA 1.919 59.472 58.000 -0.745 0.000 1.255 375 F CB -0.074 38.579 39.000 -0.578 0.000 0.997 375 F HN 0.723 nan 8.300 nan 0.000 0.479 376 Q N -0.618 118.750 119.800 -0.721 0.000 2.030 376 Q HA -0.202 4.139 4.340 0.000 0.000 0.204 376 Q C 2.143 177.430 176.000 -1.187 0.000 0.986 376 Q CA 2.431 57.542 55.803 -1.153 0.000 0.843 376 Q CB -0.645 27.383 28.738 -1.184 0.000 0.904 376 Q HN 0.368 nan 8.270 nan 0.000 0.420 377 T N 1.577 115.725 114.554 -0.677 0.000 2.746 377 T HA -0.106 4.244 4.350 0.000 0.000 0.267 377 T C 1.926 176.392 174.700 -0.390 0.000 1.039 377 T CA 0.923 62.768 62.100 -0.426 0.000 1.142 377 T CB -0.202 68.517 68.868 -0.248 0.000 0.866 377 T HN 0.153 nan 8.240 nan 0.000 0.444 378 L N 0.580 121.557 121.223 -0.410 0.000 2.093 378 L HA -0.092 4.248 4.340 0.000 0.000 0.208 378 L C 2.925 179.601 176.870 -0.323 0.000 1.085 378 L CA 1.090 55.743 54.840 -0.312 0.000 0.755 378 L CB -0.953 40.951 42.059 -0.258 0.000 0.904 378 L HN 0.263 nan 8.230 nan 0.000 0.435 379 T N -1.312 112.917 114.554 -0.543 0.000 2.737 379 T HA -0.172 4.178 4.350 0.000 0.000 0.265 379 T C 1.725 176.343 174.700 -0.137 0.000 1.038 379 T CA 1.286 63.143 62.100 -0.406 0.000 1.144 379 T CB -0.275 68.246 68.868 -0.578 0.000 0.866 379 T HN 0.173 nan 8.240 nan 0.000 0.434 380 Y N 1.812 122.001 120.300 -0.186 0.000 2.333 380 Y HA 0.069 4.619 4.550 0.000 0.000 0.290 380 Y C 2.208 178.035 175.900 -0.123 0.000 1.144 380 Y CA -0.203 57.813 58.100 -0.139 0.000 1.228 380 Y CB -0.743 37.626 38.460 -0.152 0.000 0.985 380 Y HN 0.277 nan 8.280 nan 0.000 0.542 381 N N -0.652 118.041 118.700 -0.012 0.000 2.270 381 N HA 0.090 4.830 4.740 0.000 0.000 0.198 381 N C 1.318 176.804 175.510 -0.040 0.000 1.117 381 N CA 0.818 53.837 53.050 -0.052 0.000 0.845 381 N CB 0.417 38.825 38.487 -0.133 0.000 0.980 381 N HN 0.446 nan 8.380 nan 0.000 0.486 382 G N 1.104 109.889 108.800 -0.025 0.000 2.143 382 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 382 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 382 G C 0.773 175.668 174.900 -0.008 0.000 0.991 382 G CA 0.178 45.274 45.100 -0.007 0.000 0.689 382 G HN 0.348 nan 8.290 nan 0.000 0.522 383 L N -1.744 119.461 121.223 -0.031 0.000 2.408 383 L HA 0.446 4.787 4.340 0.000 0.000 0.215 383 L C 1.142 177.971 176.870 -0.068 0.000 1.081 383 L CA -0.090 54.737 54.840 -0.021 0.000 0.840 383 L CB 0.151 42.209 42.059 -0.001 0.000 1.002 383 L HN 0.208 nan 8.230 nan 0.000 0.468 384 F N 2.481 122.289 119.950 -0.236 0.000 2.411 384 F HA 0.393 4.920 4.527 0.000 0.000 0.350 384 F C -1.995 173.686 175.800 -0.198 0.000 1.114 384 F CA -3.231 54.584 58.000 -0.308 0.000 1.135 384 F CB 0.685 39.282 39.000 -0.672 0.000 1.120 384 F HN -0.263 nan 8.300 nan 0.000 0.495 385 P HA -0.005 nan 4.420 nan 0.000 0.262 385 P C -1.448 175.982 177.300 0.216 0.000 1.182 385 P CA 0.258 63.409 63.100 0.084 0.000 0.761 385 P CB 0.552 32.267 31.700 0.025 0.000 0.795 386 Q N 4.240 124.123 119.800 0.138 0.000 2.269 386 Q HA 0.393 4.733 4.340 0.000 0.000 0.263 386 Q C -2.598 173.467 176.000 0.107 0.000 0.983 386 Q CA -2.153 53.738 55.803 0.147 0.000 0.777 386 Q CB 0.818 29.626 28.738 0.118 0.000 1.273 386 Q HN 0.239 nan 8.270 nan 0.000 0.440 387 P HA -0.010 nan 4.420 nan 0.000 0.269 387 P C 0.785 178.205 177.300 0.199 0.000 1.217 387 P CA -0.168 63.024 63.100 0.153 0.000 0.783 387 P CB 0.642 32.416 31.700 0.122 0.000 0.898 388 V N -0.992 119.093 119.914 0.285 0.000 3.078 388 V HA -0.151 3.969 4.120 0.000 0.000 0.265 388 V C 1.725 177.986 176.094 0.279 0.000 1.122 388 V CA 2.036 64.571 62.300 0.391 0.000 1.141 388 V CB -2.222 29.985 31.823 0.640 0.000 0.735 388 V HN 0.734 nan 8.190 nan 0.000 0.498 389 T N -2.754 111.924 114.554 0.207 0.000 3.088 389 T HA 0.039 4.389 4.350 0.000 0.000 0.259 389 T C 0.653 175.406 174.700 0.089 0.000 1.122 389 T CA 0.429 62.616 62.100 0.146 0.000 1.095 389 T CB -0.547 68.398 68.868 0.129 0.000 0.930 389 T HN 0.542 nan 8.240 nan 0.000 0.508 390 D N 2.002 122.451 120.400 0.082 0.000 2.488 390 D HA 0.092 4.732 4.640 0.000 0.000 0.238 390 D C -0.133 176.177 176.300 0.017 0.000 1.138 390 D CA 0.207 54.233 54.000 0.043 0.000 0.873 390 D CB 0.496 41.322 40.800 0.043 0.000 1.183 390 D HN 0.071 nan 8.370 nan 0.000 0.458 391 R N 3.501 123.998 120.500 -0.006 0.000 2.502 391 R HA 0.165 4.505 4.340 0.000 0.000 0.300 391 R C 0.277 176.529 176.300 -0.081 0.000 0.984 391 R CA -0.444 55.643 56.100 -0.021 0.000 0.882 391 R CB 1.320 31.615 30.300 -0.009 0.000 1.180 391 R HN 0.611 nan 8.270 nan 0.000 0.444 392 Q N 0.921 120.647 119.800 -0.125 0.000 2.389 392 Q HA 0.155 4.495 4.340 0.000 0.000 0.204 392 Q C -0.343 175.211 176.000 -0.743 0.000 0.944 392 Q CA 1.070 56.631 55.803 -0.403 0.000 0.908 392 Q CB 0.336 28.803 28.738 -0.450 0.000 1.002 392 Q HN 0.347 nan 8.270 nan 0.000 0.493 393 F N 1.090 121.008 119.950 -0.053 0.000 2.622 393 F HA 0.332 4.859 4.527 0.000 0.000 0.338 393 F C -2.293 173.469 175.800 -0.065 0.000 1.334 393 F CA -2.622 55.344 58.000 -0.057 0.000 1.179 393 F CB 0.931 39.892 39.000 -0.065 0.000 1.471 393 F HN -0.150 nan 8.300 nan 0.000 0.576 394 P HA 0.040 nan 4.420 nan 0.000 0.271 394 P C 0.275 177.573 177.300 -0.003 0.000 1.216 394 P CA 0.141 63.242 63.100 0.003 0.000 0.776 394 P CB 0.704 32.393 31.700 -0.019 0.000 0.881 395 N N 1.213 119.895 118.700 -0.029 0.000 2.738 395 N HA -0.186 4.554 4.740 0.000 0.000 0.249 395 N C 0.708 176.158 175.510 -0.100 0.000 1.047 395 N CA 0.692 53.700 53.050 -0.070 0.000 0.707 395 N CB -1.306 37.154 38.487 -0.044 0.000 0.937 395 N HN 0.488 nan 8.380 nan 0.000 0.545 396 Q N -1.321 118.412 119.800 -0.113 0.000 2.224 396 Q HA -0.007 4.333 4.340 0.000 0.000 0.203 396 Q C 1.509 177.374 176.000 -0.225 0.000 0.970 396 Q CA 1.784 57.508 55.803 -0.130 0.000 0.865 396 Q CB 0.122 28.790 28.738 -0.116 0.000 0.922 396 Q HN 0.701 nan 8.270 nan 0.000 0.445 397 c N -1.291 117.072 118.600 -0.395 0.000 2.611 397 c HA 0.282 4.852 4.570 0.000 0.000 0.282 397 c C 1.457 175.167 174.090 -0.632 0.000 1.321 397 c CA 0.234 56.158 56.329 -0.676 0.000 1.747 397 c CB -0.308 41.362 42.510 -1.400 0.000 2.124 397 c HN 0.718 nan 8.230 nan 0.000 0.531 398 G N 1.208 109.720 108.800 -0.481 0.000 2.225 398 G HA2 -0.239 3.721 3.960 0.000 0.000 0.264 398 G HA3 -0.239 3.721 3.960 0.000 0.000 0.264 398 G C -0.226 174.526 174.900 -0.246 0.000 1.060 398 G CA -0.327 44.640 45.100 -0.222 0.000 0.833 398 G HN 0.347 nan 8.290 nan 0.000 0.498 399 F N 0.753 120.458 119.950 -0.408 0.000 2.496 399 F HA 0.601 5.128 4.527 0.000 0.000 0.344 399 F C 1.253 176.878 175.800 -0.290 0.000 1.155 399 F CA 0.449 57.953 58.000 -0.827 0.000 1.302 399 F CB 0.693 38.886 39.000 -1.345 0.000 1.159 399 F HN 0.575 nan 8.300 nan 0.000 0.595 400 H N 0.000 119.242 119.070 0.287 0.000 2.539 400 H HA 0.000 4.556 4.556 0.000 0.000 0.296 400 H CA 0.000 56.225 56.048 0.295 0.000 1.023 400 H CB 0.000 29.917 29.762 0.258 0.000 1.292 400 H HN 0.000 nan 8.280 nan 0.000 0.496