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 1e4i_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIFQFPQDFM WGTATAAYQI EGAYQEDGRG LSIWDTFAHT PGKVFNGDNG DATA SEQUENCE NVACDSYHRY EEDIRLMKEL GIRTYRFSVS WPRIFPNGDG EVNQKGLDYY DATA SEQUENCE HRVVDLLNDN GIEPFCTLYH WDLPQALQDA GGWGNRRTIQ AFVQFAETMF DATA SEQUENCE REFHGKIQHW LTFNEPWCIA FLSNMLGVHA PGLTNLQTAI DVGHHLLVAH DATA SEQUENCE GLSVRRFREL GTSGQIGIAP NVSWAVPYST SEEDKAACAR TISLHSDWFL DATA SEQUENCE QPIYQGSYPQ FLVDWFAEQG ATVPIQDGDM DIIGEPIDMI GINYYSMSVN DATA SEQUENCE RFNPEAGFLQ SEEINMGLPV TDIGWPVESR GLYEVLHYLQ KYGNIDIYIT DATA SEQUENCE ENGACINDEV VNGKVQDDRR ISYMQQHLVQ VHRTIHDGLH VKGYMAWSLL DATA SEQUENCE DNFEWAEGYN MRFGMIHVDF RTQVRTPKQS YYWYRNVVSN NWLETRR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.481 174.700 -0.366 0.000 1.109 2 T CA 0.000 61.934 62.100 -0.277 0.000 1.349 2 T CB 0.000 68.597 68.868 -0.452 0.000 0.612 3 I N 2.494 122.789 120.570 -0.459 0.000 2.395 3 I HA 0.436 4.605 4.170 -0.001 0.000 0.289 3 I C -0.634 175.093 176.117 -0.650 0.000 1.023 3 I CA -0.475 60.628 61.300 -0.328 0.000 1.350 3 I CB 0.247 38.065 38.000 -0.303 0.000 1.409 3 I HN 0.616 nan 8.210 nan 0.000 0.507 4 F N 4.212 124.091 119.950 -0.118 0.000 2.532 4 F HA 0.306 4.832 4.527 -0.001 0.000 0.365 4 F C 0.445 176.191 175.800 -0.091 0.000 1.112 4 F CA -0.918 56.816 58.000 -0.444 0.000 1.082 4 F CB 1.130 39.840 39.000 -0.484 0.000 1.319 4 F HN 0.394 nan 8.300 nan 0.000 0.457 5 Q N 2.986 122.811 119.800 0.041 0.000 2.288 5 Q HA 0.424 4.763 4.340 -0.001 0.000 0.258 5 Q C -1.320 174.804 176.000 0.207 0.000 0.957 5 Q CA 0.045 55.988 55.803 0.233 0.000 0.919 5 Q CB 0.549 29.332 28.738 0.076 0.000 1.185 5 Q HN 0.428 nan 8.270 nan 0.000 0.408 6 F N 4.689 124.811 119.950 0.287 0.000 2.380 6 F HA 0.490 5.016 4.527 -0.001 0.000 0.321 6 F C -1.618 174.263 175.800 0.136 0.000 1.103 6 F CA -2.270 55.813 58.000 0.138 0.000 1.067 6 F CB 0.561 39.585 39.000 0.040 0.000 1.265 6 F HN 0.576 nan 8.300 nan 0.000 0.517 7 P HA -0.016 nan 4.420 nan 0.000 0.267 7 P C 0.172 177.644 177.300 0.288 0.000 1.200 7 P CA 0.104 63.338 63.100 0.223 0.000 0.772 7 P CB 0.605 32.435 31.700 0.217 0.000 0.855 8 Q N 1.822 121.753 119.800 0.217 0.000 2.112 8 Q HA -0.214 4.125 4.340 -0.001 0.000 0.206 8 Q C 0.614 176.743 176.000 0.215 0.000 0.987 8 Q CA 1.971 57.899 55.803 0.207 0.000 0.858 8 Q CB -0.412 28.415 28.738 0.148 0.000 0.905 8 Q HN 0.378 nan 8.270 nan 0.000 0.420 9 D N -0.630 119.885 120.400 0.191 0.000 2.395 9 D HA 0.054 4.693 4.640 -0.001 0.000 0.226 9 D C -0.833 175.556 176.300 0.148 0.000 1.146 9 D CA -0.157 53.937 54.000 0.157 0.000 0.830 9 D CB -0.361 40.507 40.800 0.114 0.000 0.958 9 D HN 0.149 nan 8.370 nan 0.000 0.501 10 F N 1.675 121.650 119.950 0.041 0.000 2.578 10 F HA 0.095 4.621 4.527 -0.001 0.000 0.376 10 F C 0.533 176.214 175.800 -0.198 0.000 1.085 10 F CA -0.189 57.751 58.000 -0.100 0.000 1.260 10 F CB 0.575 39.495 39.000 -0.134 0.000 1.095 10 F HN -0.165 nan 8.300 nan 0.000 0.573 11 M N 7.652 126.759 119.600 -0.822 0.000 2.069 11 M HA 0.223 4.703 4.480 -0.001 0.000 0.349 11 M C -1.658 174.314 176.300 -0.548 0.000 1.194 11 M CA -0.281 54.756 55.300 -0.437 0.000 1.081 11 M CB 0.354 32.842 32.600 -0.186 0.000 1.500 11 M HN 0.641 nan 8.290 nan 0.000 0.438 12 W N 4.040 125.315 121.300 -0.041 0.000 2.365 12 W HA 0.675 5.335 4.660 -0.001 0.000 0.316 12 W C 0.430 176.995 176.519 0.076 0.000 1.164 12 W CA -0.125 57.255 57.345 0.057 0.000 1.204 12 W CB 1.532 30.974 29.460 -0.029 0.000 1.213 12 W HN 0.783 nan 8.180 nan 0.000 0.539 13 G N 0.668 109.714 108.800 0.410 0.000 2.782 13 G HA2 0.736 4.695 3.960 -0.001 0.000 0.304 13 G HA3 0.736 4.695 3.960 -0.001 0.000 0.304 13 G C -1.312 173.794 174.900 0.343 0.000 1.315 13 G CA -0.723 44.555 45.100 0.296 0.000 0.791 13 G HN 0.243 nan 8.290 nan 0.000 0.519 14 T N -0.856 113.849 114.554 0.251 0.000 2.841 14 T HA 0.800 5.149 4.350 -0.001 0.000 0.296 14 T C -0.808 173.956 174.700 0.107 0.000 1.166 14 T CA 0.089 62.298 62.100 0.182 0.000 1.007 14 T CB 1.840 70.834 68.868 0.210 0.000 1.253 14 T HN 1.563 nan 8.240 nan 0.000 0.511 15 A N 1.268 124.073 122.820 -0.025 0.000 2.486 15 A HA 0.909 5.229 4.320 -0.001 0.000 0.300 15 A C -0.137 177.218 177.584 -0.381 0.000 1.048 15 A CA -0.713 51.262 52.037 -0.103 0.000 0.696 15 A CB 1.499 20.572 19.000 0.122 0.000 1.278 15 A HN 1.015 nan 8.150 nan 0.000 0.405 16 T N -1.488 112.918 114.554 -0.246 0.000 2.742 16 T HA 0.934 5.283 4.350 -0.001 0.000 0.282 16 T C -0.232 174.490 174.700 0.038 0.000 1.025 16 T CA -0.212 61.731 62.100 -0.263 0.000 1.020 16 T CB 1.624 70.472 68.868 -0.034 0.000 1.317 16 T HN 2.199 nan 8.240 nan 0.000 0.538 17 A N -0.533 122.296 122.820 0.015 0.000 2.498 17 A HA 0.890 5.210 4.320 -0.001 0.000 0.298 17 A C 1.189 178.762 177.584 -0.017 0.000 1.075 17 A CA -0.415 51.516 52.037 -0.178 0.000 0.714 17 A CB 1.029 19.537 19.000 -0.819 0.000 1.299 17 A HN 1.457 nan 8.150 nan 0.000 0.407 18 A N 0.355 123.232 122.820 0.095 0.000 1.865 18 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 18 A C 1.833 179.509 177.584 0.152 0.000 1.191 18 A CA 2.291 54.464 52.037 0.227 0.000 0.623 18 A CB -1.026 18.179 19.000 0.341 0.000 0.826 18 A HN 1.386 nan 8.150 nan 0.000 0.444 19 Y N 0.757 121.079 120.300 0.038 0.000 2.421 19 Y HA -0.132 4.417 4.550 -0.001 0.000 0.292 19 Y C 2.411 178.201 175.900 -0.182 0.000 1.136 19 Y CA 1.844 59.931 58.100 -0.022 0.000 1.255 19 Y CB -0.215 38.291 38.460 0.076 0.000 0.991 19 Y HN 0.475 nan 8.280 nan 0.000 0.552 20 Q N -0.540 119.076 119.800 -0.307 0.000 2.311 20 Q HA -0.011 4.329 4.340 -0.001 0.000 0.203 20 Q C 1.819 177.725 176.000 -0.156 0.000 0.954 20 Q CA 1.700 57.288 55.803 -0.357 0.000 0.885 20 Q CB 0.135 28.636 28.738 -0.394 0.000 0.963 20 Q HN 0.743 nan 8.270 nan 0.000 0.471 21 I N -4.331 116.196 120.570 -0.072 0.000 4.338 21 I HA 0.155 4.325 4.170 -0.001 0.000 0.315 21 I C 1.631 177.775 176.117 0.046 0.000 1.262 21 I CA 0.001 61.320 61.300 0.031 0.000 1.298 21 I CB 0.147 38.197 38.000 0.083 0.000 1.257 21 I HN -0.146 nan 8.210 nan 0.000 0.444 22 E N 2.287 122.508 120.200 0.035 0.000 2.047 22 E HA 0.149 4.498 4.350 -0.001 0.000 0.191 22 E C 1.534 178.140 176.600 0.010 0.000 0.987 22 E CA 1.131 57.575 56.400 0.072 0.000 0.799 22 E CB -0.213 29.553 29.700 0.110 0.000 0.752 22 E HN 0.654 nan 8.360 nan 0.000 0.449 23 G N 0.567 109.330 108.800 -0.061 0.000 2.539 23 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.256 23 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.256 23 G C 0.388 175.245 174.900 -0.071 0.000 1.233 23 G CA 0.216 45.287 45.100 -0.049 0.000 0.936 23 G HN 0.987 nan 8.290 nan 0.000 0.571 24 A N -2.007 120.783 122.820 -0.049 0.000 2.550 24 A HA -0.045 4.274 4.320 -0.001 0.000 0.298 24 A C 1.134 178.598 177.584 -0.200 0.000 1.485 24 A CA 2.355 54.274 52.037 -0.196 0.000 0.780 24 A CB -1.943 16.657 19.000 -0.667 0.000 1.045 24 A HN 2.540 nan 8.150 nan 0.000 0.423 25 Y N -1.976 118.243 120.300 -0.135 0.000 2.421 25 Y HA 0.119 4.668 4.550 -0.001 0.000 0.292 25 Y C 1.629 177.507 175.900 -0.036 0.000 1.136 25 Y CA 1.814 59.885 58.100 -0.048 0.000 1.255 25 Y CB -0.119 38.377 38.460 0.060 0.000 0.991 25 Y HN 0.525 nan 8.280 nan 0.000 0.552 26 Q N 0.470 119.896 119.800 -0.624 0.000 2.217 26 Q HA 0.126 4.465 4.340 -0.001 0.000 0.217 26 Q C -0.249 175.573 176.000 -0.296 0.000 0.844 26 Q CA -0.168 55.299 55.803 -0.560 0.000 0.957 26 Q CB 0.604 28.902 28.738 -0.733 0.000 1.127 26 Q HN 0.544 nan 8.270 nan 0.000 0.503 27 E N 0.931 120.959 120.200 -0.286 0.000 2.343 27 E HA -0.005 4.345 4.350 -0.001 0.000 0.269 27 E C -0.632 175.856 176.600 -0.187 0.000 1.047 27 E CA -0.182 56.084 56.400 -0.224 0.000 0.874 27 E CB 0.544 30.069 29.700 -0.292 0.000 1.033 27 E HN 0.069 nan 8.360 nan 0.000 0.409 28 D N 2.822 123.181 120.400 -0.068 0.000 2.772 28 D HA -0.197 4.442 4.640 -0.001 0.000 0.233 28 D C 0.554 176.850 176.300 -0.006 0.000 1.143 28 D CA 1.459 55.459 54.000 -0.000 0.000 0.700 28 D CB -1.528 39.316 40.800 0.072 0.000 1.076 28 D HN 0.873 nan 8.370 nan 0.000 0.430 29 G N 0.047 108.829 108.800 -0.031 0.000 2.148 29 G HA2 -0.417 3.542 3.960 -0.001 0.000 0.254 29 G HA3 -0.417 3.542 3.960 -0.001 0.000 0.254 29 G C 0.367 175.260 174.900 -0.012 0.000 0.981 29 G CA 0.452 45.544 45.100 -0.013 0.000 0.670 29 G HN 0.666 nan 8.290 nan 0.000 0.528 30 R N 0.833 121.307 120.500 -0.044 0.000 2.502 30 R HA 0.402 4.742 4.340 -0.001 0.000 0.292 30 R C 1.238 177.530 176.300 -0.013 0.000 0.998 30 R CA 0.616 56.705 56.100 -0.019 0.000 1.056 30 R CB -0.088 30.177 30.300 -0.058 0.000 0.939 30 R HN 0.375 nan 8.270 nan 0.000 0.411 31 G N 3.688 112.499 108.800 0.018 0.000 2.599 31 G HA2 0.298 4.258 3.960 -0.001 0.000 0.264 31 G HA3 0.298 4.258 3.960 -0.001 0.000 0.264 31 G C -0.309 174.610 174.900 0.031 0.000 1.200 31 G CA -0.845 44.261 45.100 0.010 0.000 0.896 31 G HN 0.525 nan 8.290 nan 0.000 0.536 32 L N 0.678 121.919 121.223 0.031 0.000 2.371 32 L HA 0.375 4.714 4.340 -0.001 0.000 0.272 32 L C 1.103 177.976 176.870 0.005 0.000 1.124 32 L CA -0.513 54.364 54.840 0.061 0.000 0.816 32 L CB 1.355 43.458 42.059 0.073 0.000 1.129 32 L HN 0.657 nan 8.230 nan 0.000 0.448 33 S N 2.246 117.951 115.700 0.008 0.000 2.745 33 S HA 0.396 4.865 4.470 -0.001 0.000 0.292 33 S C 1.106 175.673 174.600 -0.055 0.000 1.133 33 S CA -0.810 57.372 58.200 -0.030 0.000 0.998 33 S CB 1.155 64.361 63.200 0.010 0.000 1.087 33 S HN 0.637 nan 8.310 nan 0.000 0.551 34 I N -2.925 117.609 120.570 -0.061 0.000 2.567 34 I HA 0.047 4.216 4.170 -0.001 0.000 0.257 34 I C 1.629 177.626 176.117 -0.200 0.000 1.184 34 I CA 0.937 62.163 61.300 -0.125 0.000 1.451 34 I CB -0.350 37.560 38.000 -0.149 0.000 1.089 34 I HN 0.630 nan 8.210 nan 0.000 0.441 35 W N 2.131 123.329 121.300 -0.170 0.000 2.576 35 W HA -0.003 4.657 4.660 -0.001 0.000 0.270 35 W C 1.942 178.271 176.519 -0.318 0.000 1.255 35 W CA 0.949 58.169 57.345 -0.209 0.000 1.314 35 W CB -0.019 29.209 29.460 -0.388 0.000 1.101 35 W HN 0.154 nan 8.180 nan 0.000 0.595 36 D N -0.811 119.458 120.400 -0.217 0.000 2.104 36 D HA -0.202 4.438 4.640 -0.001 0.000 0.194 36 D C 2.079 178.153 176.300 -0.378 0.000 0.994 36 D CA 2.357 56.178 54.000 -0.298 0.000 0.830 36 D CB -0.647 40.096 40.800 -0.095 0.000 0.959 36 D HN -0.063 nan 8.370 nan 0.000 0.452 37 T N -0.081 114.394 114.554 -0.130 0.000 2.746 37 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 37 T C 1.606 176.316 174.700 0.017 0.000 1.039 37 T CA 0.713 62.794 62.100 -0.032 0.000 1.142 37 T CB -0.421 68.439 68.868 -0.013 0.000 0.866 37 T HN 0.098 nan 8.240 nan 0.000 0.444 38 F N 1.987 121.827 119.950 -0.182 0.000 2.113 38 F HA 0.141 4.668 4.527 -0.001 0.000 0.297 38 F C 2.467 178.260 175.800 -0.011 0.000 1.103 38 F CA 0.874 58.760 58.000 -0.191 0.000 1.248 38 F CB -0.641 38.042 39.000 -0.527 0.000 0.999 38 F HN 0.129 nan 8.300 nan 0.000 0.475 39 A N -1.339 121.609 122.820 0.214 0.000 2.067 39 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 39 A C 1.449 179.156 177.584 0.205 0.000 1.158 39 A CA 1.373 53.578 52.037 0.279 0.000 0.661 39 A CB -1.017 18.266 19.000 0.472 0.000 0.801 39 A HN 0.538 nan 8.150 nan 0.000 0.452 40 H N -0.146 118.964 119.070 0.067 0.000 2.539 40 H HA 0.144 4.699 4.556 -0.001 0.000 0.267 40 H C -0.203 175.114 175.328 -0.018 0.000 0.982 40 H CA 0.387 56.447 56.048 0.021 0.000 1.146 40 H CB -0.276 29.506 29.762 0.034 0.000 1.382 40 H HN 0.238 nan 8.280 nan 0.000 0.577 41 T N 3.267 117.841 114.554 0.034 0.000 2.744 41 T HA 0.265 4.614 4.350 -0.001 0.000 0.291 41 T C -2.423 172.227 174.700 -0.083 0.000 0.957 41 T CA -1.526 60.544 62.100 -0.050 0.000 1.002 41 T CB 1.787 70.571 68.868 -0.141 0.000 0.919 41 T HN -0.013 nan 8.240 nan 0.000 0.468 42 P HA 0.262 nan 4.420 nan 0.000 0.264 42 P C 1.080 178.337 177.300 -0.071 0.000 1.193 42 P CA 0.786 63.858 63.100 -0.047 0.000 0.763 42 P CB 0.391 32.072 31.700 -0.031 0.000 0.810 43 G N 2.533 111.297 108.800 -0.060 0.000 2.213 43 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.236 43 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.236 43 G C 1.214 176.070 174.900 -0.073 0.000 0.991 43 G CA -0.050 45.022 45.100 -0.047 0.000 0.629 43 G HN 0.440 nan 8.290 nan 0.000 0.517 44 K N -0.187 120.102 120.400 -0.184 0.000 2.128 44 K HA 0.387 4.707 4.320 -0.001 0.000 0.202 44 K C 1.055 177.619 176.600 -0.060 0.000 1.050 44 K CA 0.991 57.059 56.287 -0.365 0.000 0.966 44 K CB 0.126 31.955 32.500 -1.119 0.000 0.759 44 K HN 0.440 nan 8.250 nan 0.000 0.454 45 V N 2.003 121.951 119.914 0.056 0.000 2.604 45 V HA 0.228 4.348 4.120 -0.001 0.000 0.305 45 V C -0.454 175.769 176.094 0.214 0.000 1.043 45 V CA -1.283 61.166 62.300 0.248 0.000 0.888 45 V CB 1.615 33.675 31.823 0.394 0.000 0.995 45 V HN 0.116 nan 8.190 nan 0.000 0.429 46 F N 5.069 125.089 119.950 0.117 0.000 2.623 46 F HA 0.077 4.603 4.527 -0.001 0.000 0.383 46 F C 1.459 177.316 175.800 0.095 0.000 1.077 46 F CA 1.443 59.496 58.000 0.088 0.000 1.268 46 F CB -0.237 38.806 39.000 0.070 0.000 1.053 46 F HN 0.875 nan 8.300 nan 0.000 0.571 47 N N 3.390 121.607 118.700 -0.805 0.000 2.863 47 N HA -0.228 4.511 4.740 -0.001 0.000 0.245 47 N C 0.957 176.359 175.510 -0.181 0.000 1.001 47 N CA 0.748 53.438 53.050 -0.600 0.000 0.901 47 N CB -1.333 36.783 38.487 -0.618 0.000 1.124 47 N HN 1.518 nan 8.380 nan 0.000 0.582 48 G N 0.184 108.942 108.800 -0.069 0.000 2.203 48 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.263 48 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.263 48 G C -0.168 174.800 174.900 0.113 0.000 1.012 48 G CA 0.733 45.851 45.100 0.030 0.000 0.749 48 G HN 0.669 nan 8.290 nan 0.000 0.512 49 D N 0.590 121.098 120.400 0.180 0.000 2.419 49 D HA 0.434 5.073 4.640 -0.001 0.000 0.236 49 D C 0.918 177.436 176.300 0.364 0.000 1.165 49 D CA 1.083 55.270 54.000 0.313 0.000 0.882 49 D CB 0.581 41.626 40.800 0.408 0.000 1.201 49 D HN 0.797 nan 8.370 nan 0.000 0.443 50 N N -2.416 116.398 118.700 0.191 0.000 2.934 50 N HA 0.461 5.201 4.740 -0.001 0.000 0.253 50 N C 0.096 175.204 175.510 -0.671 0.000 1.466 50 N CA -1.033 51.908 53.050 -0.181 0.000 0.858 50 N CB 0.732 39.270 38.487 0.085 0.000 1.459 50 N HN 0.184 nan 8.380 nan 0.000 0.532 51 G N -0.912 107.303 108.800 -0.975 0.000 3.448 51 G HA2 0.076 4.035 3.960 -0.001 0.000 0.261 51 G HA3 0.076 4.035 3.960 -0.001 0.000 0.261 51 G C -0.570 173.970 174.900 -0.601 0.000 1.173 51 G CA -0.414 43.986 45.100 -1.166 0.000 0.835 51 G HN 0.544 nan 8.290 nan 0.000 0.534 52 N N 0.762 119.210 118.700 -0.420 0.000 2.492 52 N HA 0.229 4.968 4.740 -0.001 0.000 0.262 52 N C 1.426 176.846 175.510 -0.151 0.000 1.202 52 N CA 0.201 53.047 53.050 -0.340 0.000 0.926 52 N CB 1.837 40.074 38.487 -0.416 0.000 1.078 52 N HN -0.007 nan 8.380 nan 0.000 0.454 53 V N -0.266 119.627 119.914 -0.035 0.000 0.558 53 V HA -0.437 3.682 4.120 -0.001 0.000 0.092 53 V C 1.489 177.566 176.094 -0.029 0.000 2.022 53 V CA 2.922 65.215 62.300 -0.011 0.000 3.478 53 V CB -2.014 29.796 31.823 -0.021 0.000 0.770 53 V HN 1.111 nan 8.190 nan 0.000 0.801 54 A N -1.465 121.314 122.820 -0.069 0.000 5.318 54 A HA -0.458 3.861 4.320 -0.001 0.000 0.329 54 A C 1.332 178.999 177.584 0.138 0.000 1.789 54 A CA 3.437 55.496 52.037 0.037 0.000 0.711 54 A CB -1.910 17.078 19.000 -0.020 0.000 1.398 54 A HN 1.883 nan 8.150 nan 0.000 0.392 55 C N -0.155 119.255 119.300 0.184 0.000 2.697 55 C HA 0.455 4.914 4.460 -0.001 0.000 0.267 55 C C 1.026 176.088 174.990 0.120 0.000 1.278 55 C CA 0.974 60.106 59.018 0.190 0.000 1.708 55 C CB -1.046 26.794 27.740 0.168 0.000 1.860 55 C HN 1.048 nan 8.230 nan 0.000 0.589 56 D N 0.710 121.175 120.400 0.108 0.000 2.772 56 D HA -0.165 4.474 4.640 -0.001 0.000 0.233 56 D C 1.074 177.460 176.300 0.143 0.000 1.143 56 D CA 0.932 55.012 54.000 0.133 0.000 0.700 56 D CB -1.199 39.697 40.800 0.160 0.000 1.076 56 D HN 0.427 nan 8.370 nan 0.000 0.430 57 S N -1.139 114.643 115.700 0.137 0.000 2.555 57 S HA -0.090 4.379 4.470 -0.001 0.000 0.230 57 S C 1.324 176.070 174.600 0.243 0.000 0.978 57 S CA 0.399 58.710 58.200 0.186 0.000 0.934 57 S CB -0.202 63.115 63.200 0.195 0.000 0.766 57 S HN 0.579 nan 8.310 nan 0.000 0.533 58 Y N 1.784 122.032 120.300 -0.087 0.000 2.274 58 Y HA -0.207 4.343 4.550 -0.001 0.000 0.290 58 Y C 1.888 177.665 175.900 -0.205 0.000 1.145 58 Y CA 1.740 59.580 58.100 -0.434 0.000 1.203 58 Y CB -0.158 37.862 38.460 -0.733 0.000 0.984 58 Y HN 0.444 nan 8.280 nan 0.000 0.533 59 H N -2.202 116.997 119.070 0.214 0.000 2.604 59 H HA 0.299 4.854 4.556 -0.001 0.000 0.273 59 H C 1.226 176.565 175.328 0.017 0.000 0.971 59 H CA 0.215 56.342 56.048 0.132 0.000 1.249 59 H CB 0.351 30.177 29.762 0.106 0.000 1.449 59 H HN 0.036 nan 8.280 nan 0.000 0.512 60 R N 1.111 121.690 120.500 0.133 0.000 2.552 60 R HA 0.050 4.390 4.340 -0.001 0.000 0.314 60 R C 0.480 176.735 176.300 -0.075 0.000 1.041 60 R CA -0.106 55.989 56.100 -0.009 0.000 1.076 60 R CB 0.048 30.367 30.300 0.032 0.000 1.290 60 R HN 0.497 nan 8.270 nan 0.000 0.563 61 Y N -0.048 120.262 120.300 0.018 0.000 2.352 61 Y HA -0.000 4.549 4.550 -0.001 0.000 0.292 61 Y C 1.366 177.226 175.900 -0.067 0.000 1.136 61 Y CA 0.680 58.765 58.100 -0.025 0.000 1.227 61 Y CB -0.315 38.126 38.460 -0.031 0.000 0.991 61 Y HN -0.002 nan 8.280 nan 0.000 0.545 62 E N 0.950 120.766 120.200 -0.640 0.000 2.106 62 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 62 E C 1.980 178.469 176.600 -0.185 0.000 0.984 62 E CA 1.252 57.429 56.400 -0.372 0.000 0.806 62 E CB -0.205 29.235 29.700 -0.434 0.000 0.750 62 E HN 0.752 nan 8.360 nan 0.000 0.458 63 E N 1.248 121.347 120.200 -0.168 0.000 2.047 63 E HA -0.215 4.134 4.350 -0.001 0.000 0.191 63 E C 1.459 178.010 176.600 -0.081 0.000 0.987 63 E CA 1.315 57.653 56.400 -0.103 0.000 0.799 63 E CB 0.117 29.764 29.700 -0.088 0.000 0.752 63 E HN 0.099 nan 8.360 nan 0.000 0.449 64 D N 0.656 121.009 120.400 -0.078 0.000 2.104 64 D HA -0.183 4.456 4.640 -0.001 0.000 0.194 64 D C 2.048 178.276 176.300 -0.120 0.000 0.994 64 D CA 1.158 55.110 54.000 -0.080 0.000 0.830 64 D CB -0.252 40.509 40.800 -0.065 0.000 0.959 64 D HN 0.332 nan 8.370 nan 0.000 0.452 65 I N 0.423 120.916 120.570 -0.128 0.000 2.315 65 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 65 I C 2.577 178.648 176.117 -0.077 0.000 1.117 65 I CA 0.642 61.860 61.300 -0.137 0.000 1.404 65 I CB -0.120 37.822 38.000 -0.097 0.000 1.071 65 I HN -0.070 nan 8.210 nan 0.000 0.419 66 R N 1.479 121.944 120.500 -0.059 0.000 2.081 66 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 66 R C 2.280 178.579 176.300 -0.001 0.000 1.131 66 R CA 1.492 57.573 56.100 -0.032 0.000 0.960 66 R CB -0.250 30.027 30.300 -0.038 0.000 0.856 66 R HN 0.301 nan 8.270 nan 0.000 0.436 67 L N 0.949 122.173 121.223 0.003 0.000 2.046 67 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 67 L C 2.814 179.769 176.870 0.142 0.000 1.077 67 L CA 1.763 56.649 54.840 0.076 0.000 0.747 67 L CB -0.431 41.646 42.059 0.030 0.000 0.896 67 L HN 0.425 nan 8.230 nan 0.000 0.432 68 M N -0.242 119.380 119.600 0.037 0.000 2.319 68 M HA -0.127 4.352 4.480 -0.001 0.000 0.265 68 M C 2.107 178.398 176.300 -0.016 0.000 1.068 68 M CA 1.714 57.016 55.300 0.004 0.000 1.118 68 M CB -0.342 32.206 32.600 -0.087 0.000 1.395 68 M HN -0.009 nan 8.290 nan 0.000 0.435 69 K N 2.192 122.584 120.400 -0.013 0.000 2.097 69 K HA -0.155 4.164 4.320 -0.001 0.000 0.205 69 K C 1.597 178.195 176.600 -0.005 0.000 1.050 69 K CA 2.180 58.461 56.287 -0.009 0.000 0.938 69 K CB -0.632 31.863 32.500 -0.009 0.000 0.718 69 K HN 0.751 nan 8.250 nan 0.000 0.442 70 E N 0.318 120.535 120.200 0.028 0.000 2.427 70 E HA -0.110 4.240 4.350 -0.001 0.000 0.196 70 E C 1.749 178.338 176.600 -0.017 0.000 1.028 70 E CA 0.495 56.922 56.400 0.044 0.000 0.864 70 E CB -0.243 29.526 29.700 0.116 0.000 0.813 70 E HN 0.264 nan 8.360 nan 0.000 0.514 71 L N 1.123 122.281 121.223 -0.109 0.000 2.291 71 L HA 0.161 4.500 4.340 -0.001 0.000 0.214 71 L C 1.486 178.185 176.870 -0.285 0.000 1.120 71 L CA 1.818 56.438 54.840 -0.366 0.000 0.799 71 L CB -0.271 41.541 42.059 -0.412 0.000 0.925 71 L HN 0.374 nan 8.230 nan 0.000 0.446 72 G N -0.521 108.182 108.800 -0.162 0.000 2.136 72 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.242 72 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.242 72 G C 0.249 175.076 174.900 -0.122 0.000 0.989 72 G CA 0.285 45.299 45.100 -0.144 0.000 0.682 72 G HN 0.261 nan 8.290 nan 0.000 0.522 73 I N -0.018 120.503 120.570 -0.082 0.000 2.720 73 I HA 0.421 4.591 4.170 -0.001 0.000 0.287 73 I C 1.618 177.783 176.117 0.080 0.000 1.090 73 I CA -0.547 60.762 61.300 0.015 0.000 1.384 73 I CB 1.104 39.139 38.000 0.058 0.000 1.420 73 I HN 0.164 nan 8.210 nan 0.000 0.575 74 R N 2.193 122.778 120.500 0.141 0.000 2.250 74 R HA 0.165 4.504 4.340 -0.001 0.000 0.194 74 R C -0.207 176.180 176.300 0.145 0.000 0.927 74 R CA 0.589 56.768 56.100 0.131 0.000 1.052 74 R CB 0.346 30.729 30.300 0.138 0.000 1.055 74 R HN 0.799 nan 8.270 nan 0.000 0.537 75 T N -1.385 113.269 114.554 0.166 0.000 2.942 75 T HA 0.389 4.738 4.350 -0.001 0.000 0.289 75 T C -1.387 173.482 174.700 0.282 0.000 1.044 75 T CA -0.583 61.639 62.100 0.203 0.000 1.023 75 T CB 1.823 70.789 68.868 0.163 0.000 1.123 75 T HN 0.083 nan 8.240 nan 0.000 0.512 76 Y N 0.840 121.236 120.300 0.161 0.000 2.331 76 Y HA 0.562 5.111 4.550 -0.001 0.000 0.326 76 Y C -0.505 175.554 175.900 0.264 0.000 1.020 76 Y CA -1.438 56.765 58.100 0.172 0.000 1.136 76 Y CB 1.444 39.996 38.460 0.154 0.000 1.157 76 Y HN 0.776 nan 8.280 nan 0.000 0.444 77 R N 6.755 127.124 120.500 -0.219 0.000 2.254 77 R HA 0.586 4.925 4.340 -0.001 0.000 0.318 77 R C -1.559 174.435 176.300 -0.511 0.000 1.031 77 R CA -0.248 55.684 56.100 -0.280 0.000 0.905 77 R CB 0.371 30.536 30.300 -0.224 0.000 1.050 77 R HN 0.579 nan 8.270 nan 0.000 0.456 78 F N 0.699 120.375 119.950 -0.458 0.000 2.664 78 F HA 0.656 5.182 4.527 -0.001 0.000 0.317 78 F C -1.059 174.683 175.800 -0.096 0.000 1.108 78 F CA -1.145 56.650 58.000 -0.341 0.000 0.957 78 F CB 1.277 40.075 39.000 -0.338 0.000 1.365 78 F HN 0.444 nan 8.300 nan 0.000 0.475 79 S N 0.384 116.078 115.700 -0.010 0.000 2.638 79 S HA 0.846 5.316 4.470 -0.001 0.000 0.302 79 S C -1.389 173.280 174.600 0.115 0.000 1.096 79 S CA -0.738 57.439 58.200 -0.038 0.000 0.953 79 S CB 1.686 64.948 63.200 0.103 0.000 1.107 79 S HN 0.765 nan 8.310 nan 0.000 0.503 80 V N 2.283 122.204 119.914 0.012 0.000 2.407 80 V HA 0.457 4.576 4.120 -0.001 0.000 0.278 80 V C 0.629 176.853 176.094 0.217 0.000 1.037 80 V CA -0.625 61.610 62.300 -0.108 0.000 0.900 80 V CB 1.283 33.000 31.823 -0.178 0.000 0.983 80 V HN 1.009 nan 8.190 nan 0.000 0.459 81 S N 5.814 121.720 115.700 0.343 0.000 2.465 81 S HA -0.016 4.453 4.470 -0.001 0.000 0.307 81 S C 0.881 175.681 174.600 0.333 0.000 1.187 81 S CA -0.368 58.059 58.200 0.379 0.000 1.141 81 S CB -0.300 63.162 63.200 0.436 0.000 1.108 81 S HN 0.803 nan 8.310 nan 0.000 0.525 82 W N 7.372 128.630 121.300 -0.072 0.000 2.304 82 W HA -0.073 4.586 4.660 -0.001 0.000 0.315 82 W C -1.422 175.010 176.519 -0.146 0.000 1.233 82 W CA 1.319 58.368 57.345 -0.493 0.000 1.261 82 W CB -1.703 27.411 29.460 -0.576 0.000 1.150 82 W HN 0.603 nan 8.180 nan 0.000 0.494 83 P HA -0.072 nan 4.420 nan 0.000 0.242 83 P C 1.370 178.752 177.300 0.136 0.000 1.197 83 P CA 1.236 64.379 63.100 0.072 0.000 0.765 83 P CB -0.266 31.437 31.700 0.004 0.000 0.936 84 R N -0.591 120.035 120.500 0.211 0.000 2.119 84 R HA 0.051 4.390 4.340 -0.001 0.000 0.222 84 R C 1.932 178.352 176.300 0.199 0.000 1.088 84 R CA 0.846 57.076 56.100 0.218 0.000 0.984 84 R CB -0.199 30.313 30.300 0.354 0.000 0.884 84 R HN 0.197 nan 8.270 nan 0.000 0.447 85 I N -0.709 119.990 120.570 0.216 0.000 2.429 85 I HA -0.007 4.163 4.170 -0.001 0.000 0.247 85 I C 0.380 176.331 176.117 -0.278 0.000 1.099 85 I CA 1.022 62.341 61.300 0.031 0.000 1.422 85 I CB -0.237 37.874 38.000 0.185 0.000 1.112 85 I HN -0.100 nan 8.210 nan 0.000 0.430 86 F N 1.575 121.700 119.950 0.292 0.000 2.564 86 F HA 0.393 4.920 4.527 -0.001 0.000 0.361 86 F C -1.750 174.095 175.800 0.074 0.000 1.161 86 F CA -2.206 55.922 58.000 0.214 0.000 1.198 86 F CB 0.634 39.835 39.000 0.334 0.000 1.424 86 F HN -0.172 nan 8.300 nan 0.000 0.517 87 P HA -0.166 nan 4.420 nan 0.000 0.217 87 P C 0.603 177.911 177.300 0.013 0.000 1.148 87 P CA 1.528 64.671 63.100 0.072 0.000 0.828 87 P CB 0.259 31.995 31.700 0.060 0.000 0.783 88 N N -1.705 117.018 118.700 0.038 0.000 2.251 88 N HA 0.140 4.879 4.740 -0.001 0.000 0.217 88 N C 0.661 176.124 175.510 -0.079 0.000 1.124 88 N CA 0.532 53.565 53.050 -0.029 0.000 0.843 88 N CB 0.032 38.517 38.487 -0.004 0.000 1.024 88 N HN 0.038 nan 8.380 nan 0.000 0.501 89 G N 1.951 110.701 108.800 -0.083 0.000 2.372 89 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.297 89 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.297 89 G C 0.200 175.089 174.900 -0.020 0.000 1.005 89 G CA 0.813 45.859 45.100 -0.089 0.000 1.173 89 G HN 0.354 nan 8.290 nan 0.000 0.511 90 D N -1.056 119.368 120.400 0.040 0.000 2.489 90 D HA 0.337 4.977 4.640 -0.001 0.000 0.231 90 D C 2.114 178.406 176.300 -0.014 0.000 1.114 90 D CA 1.503 55.522 54.000 0.032 0.000 0.842 90 D CB -0.247 40.625 40.800 0.119 0.000 1.133 90 D HN 1.300 nan 8.370 nan 0.000 0.506 91 G N 1.241 109.933 108.800 -0.181 0.000 2.234 91 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.260 91 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.260 91 G C 0.339 175.415 174.900 0.293 0.000 0.987 91 G CA 0.412 45.450 45.100 -0.104 0.000 0.625 91 G HN 0.441 nan 8.290 nan 0.000 0.532 92 E N 1.187 121.601 120.200 0.357 0.000 1.963 92 E HA 0.460 4.809 4.350 -0.001 0.000 0.274 92 E C 0.682 177.514 176.600 0.387 0.000 1.061 92 E CA -0.570 56.018 56.400 0.313 0.000 0.847 92 E CB 0.479 30.292 29.700 0.188 0.000 1.083 92 E HN 0.244 nan 8.360 nan 0.000 0.402 93 V N 4.158 124.246 119.914 0.291 0.000 2.811 93 V HA 0.014 4.133 4.120 -0.001 0.000 0.302 93 V C 0.665 176.741 176.094 -0.029 0.000 1.063 93 V CA -0.439 61.822 62.300 -0.066 0.000 1.088 93 V CB 0.984 32.768 31.823 -0.064 0.000 0.982 93 V HN 0.640 nan 8.190 nan 0.000 0.485 94 N N 2.649 121.293 118.700 -0.093 0.000 2.501 94 N HA 0.146 4.885 4.740 -0.001 0.000 0.245 94 N C 0.653 176.184 175.510 0.035 0.000 0.974 94 N CA -0.399 52.656 53.050 0.007 0.000 0.941 94 N CB 1.723 40.232 38.487 0.035 0.000 1.122 94 N HN 0.729 nan 8.380 nan 0.000 0.507 95 Q N 3.675 123.507 119.800 0.054 0.000 2.170 95 Q HA -0.026 4.313 4.340 -0.001 0.000 0.203 95 Q C 1.056 177.128 176.000 0.120 0.000 0.976 95 Q CA 1.649 57.502 55.803 0.082 0.000 0.858 95 Q CB 0.234 29.013 28.738 0.067 0.000 0.907 95 Q HN 0.501 nan 8.270 nan 0.000 0.433 96 K N -0.954 119.514 120.400 0.114 0.000 2.097 96 K HA -0.044 4.276 4.320 -0.001 0.000 0.205 96 K C 1.986 178.703 176.600 0.196 0.000 1.050 96 K CA 1.146 57.517 56.287 0.141 0.000 0.938 96 K CB -0.513 32.061 32.500 0.123 0.000 0.718 96 K HN 0.380 nan 8.250 nan 0.000 0.442 97 G N 1.989 110.910 108.800 0.202 0.000 2.421 97 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.216 97 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.216 97 G C 1.648 176.777 174.900 0.383 0.000 1.171 97 G CA 0.466 45.740 45.100 0.291 0.000 0.775 97 G HN 0.110 nan 8.290 nan 0.000 0.543 98 L N 0.512 121.931 121.223 0.327 0.000 2.042 98 L HA -0.095 4.244 4.340 -0.001 0.000 0.210 98 L C 2.520 179.622 176.870 0.386 0.000 1.076 98 L CA 1.254 56.326 54.840 0.387 0.000 0.749 98 L CB -0.379 41.855 42.059 0.291 0.000 0.893 98 L HN 0.126 nan 8.230 nan 0.000 0.432 99 D N -1.022 119.555 120.400 0.296 0.000 2.178 99 D HA -0.237 4.403 4.640 -0.001 0.000 0.201 99 D C 1.852 178.230 176.300 0.131 0.000 0.980 99 D CA 1.154 55.297 54.000 0.239 0.000 0.842 99 D CB -0.163 40.729 40.800 0.154 0.000 0.948 99 D HN 0.334 nan 8.370 nan 0.000 0.472 100 Y N 0.617 120.870 120.300 -0.079 0.000 2.145 100 Y HA -0.273 4.277 4.550 -0.001 0.000 0.286 100 Y C 1.858 177.469 175.900 -0.482 0.000 1.145 100 Y CA 1.432 59.288 58.100 -0.407 0.000 1.148 100 Y CB -0.706 37.420 38.460 -0.556 0.000 0.981 100 Y HN -0.057 nan 8.280 nan 0.000 0.507 101 Y N -0.745 119.420 120.300 -0.225 0.000 2.373 101 Y HA -0.129 4.420 4.550 -0.001 0.000 0.293 101 Y C 2.458 178.299 175.900 -0.099 0.000 1.129 101 Y CA 1.702 59.594 58.100 -0.347 0.000 1.226 101 Y CB -0.839 37.486 38.460 -0.225 0.000 1.000 101 Y HN 0.318 nan 8.280 nan 0.000 0.549 102 H N -0.911 118.348 119.070 0.314 0.000 2.389 102 H HA -0.052 4.503 4.556 -0.001 0.000 0.299 102 H C 2.214 177.537 175.328 -0.008 0.000 1.081 102 H CA 1.205 57.383 56.048 0.218 0.000 1.345 102 H CB 0.138 29.924 29.762 0.040 0.000 1.393 102 H HN 0.142 nan 8.280 nan 0.000 0.520 103 R N -0.017 120.450 120.500 -0.055 0.000 2.073 103 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 103 R C 2.273 178.404 176.300 -0.281 0.000 1.134 103 R CA 1.371 57.374 56.100 -0.161 0.000 0.952 103 R CB -0.402 29.744 30.300 -0.256 0.000 0.850 103 R HN 0.159 nan 8.270 nan 0.000 0.433 104 V N 0.655 120.199 119.914 -0.616 0.000 2.237 104 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 104 V C 2.432 178.360 176.094 -0.277 0.000 1.046 104 V CA 1.710 63.669 62.300 -0.568 0.000 1.007 104 V CB -0.432 30.869 31.823 -0.870 0.000 0.638 104 V HN 0.112 nan 8.190 nan 0.000 0.445 105 V N 0.372 120.160 119.914 -0.211 0.000 2.392 105 V HA -0.268 3.851 4.120 -0.001 0.000 0.249 105 V C 2.256 178.368 176.094 0.029 0.000 1.059 105 V CA 2.228 64.495 62.300 -0.055 0.000 1.051 105 V CB -0.736 31.153 31.823 0.110 0.000 0.658 105 V HN 0.586 nan 8.190 nan 0.000 0.455 106 D N -0.423 120.008 120.400 0.053 0.000 2.144 106 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 106 D C 1.990 178.310 176.300 0.033 0.000 0.978 106 D CA 0.771 54.805 54.000 0.057 0.000 0.833 106 D CB -0.234 40.603 40.800 0.062 0.000 0.961 106 D HN 0.241 nan 8.370 nan 0.000 0.470 107 L N 0.903 122.139 121.223 0.021 0.000 2.012 107 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 107 L C 2.327 179.203 176.870 0.010 0.000 1.073 107 L CA 1.277 56.133 54.840 0.027 0.000 0.748 107 L CB -0.934 41.163 42.059 0.064 0.000 0.891 107 L HN 0.046 nan 8.230 nan 0.000 0.431 108 L N -0.748 120.471 121.223 -0.006 0.000 1.989 108 L HA -0.275 4.064 4.340 -0.001 0.000 0.211 108 L C 2.343 179.233 176.870 0.033 0.000 1.071 108 L CA 1.490 56.336 54.840 0.010 0.000 0.749 108 L CB -0.780 41.293 42.059 0.024 0.000 0.890 108 L HN 0.347 nan 8.230 nan 0.000 0.431 109 N N -0.102 118.621 118.700 0.038 0.000 2.166 109 N HA -0.187 4.552 4.740 -0.001 0.000 0.186 109 N C 1.458 176.989 175.510 0.035 0.000 1.019 109 N CA 1.354 54.430 53.050 0.043 0.000 0.856 109 N CB -0.404 38.111 38.487 0.047 0.000 0.993 109 N HN 0.290 nan 8.380 nan 0.000 0.426 110 D N 0.535 120.952 120.400 0.029 0.000 2.221 110 D HA -0.061 4.578 4.640 -0.001 0.000 0.204 110 D C 0.926 177.238 176.300 0.020 0.000 0.982 110 D CA 0.803 54.816 54.000 0.023 0.000 0.857 110 D CB -0.237 40.575 40.800 0.020 0.000 0.934 110 D HN 0.290 nan 8.370 nan 0.000 0.475 111 N N -0.490 118.222 118.700 0.020 0.000 2.270 111 N HA 0.092 4.832 4.740 -0.001 0.000 0.198 111 N C 0.790 176.316 175.510 0.026 0.000 1.117 111 N CA 0.477 53.537 53.050 0.017 0.000 0.845 111 N CB 1.165 39.655 38.487 0.006 0.000 0.980 111 N HN 0.118 nan 8.380 nan 0.000 0.486 112 G N 1.601 110.422 108.800 0.035 0.000 2.198 112 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.260 112 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.260 112 G C -0.071 174.865 174.900 0.061 0.000 1.025 112 G CA 0.022 45.149 45.100 0.045 0.000 0.769 112 G HN 0.324 nan 8.290 nan 0.000 0.507 113 I N 0.545 121.155 120.570 0.067 0.000 2.362 113 I HA 0.281 4.450 4.170 -0.001 0.000 0.289 113 I C 0.285 176.476 176.117 0.123 0.000 0.994 113 I CA -0.718 60.640 61.300 0.096 0.000 1.158 113 I CB 1.428 39.480 38.000 0.086 0.000 1.315 113 I HN 0.093 nan 8.210 nan 0.000 0.451 114 E N 7.934 128.223 120.200 0.149 0.000 2.217 114 E HA 0.172 4.522 4.350 -0.001 0.000 0.279 114 E C -2.306 174.422 176.600 0.214 0.000 1.068 114 E CA -1.724 54.777 56.400 0.168 0.000 0.882 114 E CB 0.210 30.034 29.700 0.207 0.000 1.039 114 E HN 0.242 nan 8.360 nan 0.000 0.418 115 P HA -0.077 nan 4.420 nan 0.000 0.265 115 P C -1.047 176.336 177.300 0.139 0.000 1.193 115 P CA 0.436 63.697 63.100 0.267 0.000 0.765 115 P CB 0.256 32.078 31.700 0.204 0.000 0.823 116 F N 3.769 123.699 119.950 -0.035 0.000 2.434 116 F HA 0.314 4.840 4.527 -0.001 0.000 0.367 116 F C -0.447 175.046 175.800 -0.512 0.000 1.093 116 F CA -0.759 57.102 58.000 -0.231 0.000 1.085 116 F CB 0.574 39.439 39.000 -0.224 0.000 1.322 116 F HN 0.238 nan 8.300 nan 0.000 0.452 117 C N 4.836 123.820 119.300 -0.527 0.000 2.281 117 C HA 0.541 5.000 4.460 -0.001 0.000 0.336 117 C C 0.293 175.055 174.990 -0.379 0.000 1.217 117 C CA -0.111 58.412 59.018 -0.824 0.000 1.730 117 C CB -0.992 26.224 27.740 -0.873 0.000 2.338 117 C HN 0.827 nan 8.230 nan 0.000 0.521 118 T N 8.168 122.503 114.554 -0.365 0.000 2.729 118 T HA 0.210 4.559 4.350 -0.001 0.000 0.296 118 T C 1.315 175.996 174.700 -0.031 0.000 0.928 118 T CA -0.221 61.832 62.100 -0.079 0.000 1.045 118 T CB 0.943 69.823 68.868 0.020 0.000 0.902 118 T HN 0.630 nan 8.240 nan 0.000 0.500 119 L N 1.932 123.204 121.223 0.083 0.000 2.068 119 L HA 0.129 4.468 4.340 -0.001 0.000 0.204 119 L C 0.510 177.635 176.870 0.425 0.000 1.076 119 L CA 0.963 55.899 54.840 0.160 0.000 0.753 119 L CB -0.035 42.054 42.059 0.051 0.000 0.910 119 L HN 0.598 nan 8.230 nan 0.000 0.439 120 Y N -0.109 120.330 120.300 0.231 0.000 2.464 120 Y HA 0.272 4.821 4.550 -0.001 0.000 0.326 120 Y C -0.081 176.025 175.900 0.343 0.000 0.969 120 Y CA -0.766 57.533 58.100 0.333 0.000 1.270 120 Y CB 0.230 38.752 38.460 0.104 0.000 1.103 120 Y HN 0.011 nan 8.280 nan 0.000 0.491 121 H N 6.593 125.593 119.070 -0.117 0.000 2.500 121 H HA 0.144 4.699 4.556 -0.001 0.000 0.243 121 H C -0.784 174.409 175.328 -0.225 0.000 1.318 121 H CA -0.129 55.788 56.048 -0.219 0.000 1.077 121 H CB -0.168 29.482 29.762 -0.187 0.000 1.748 121 H HN 0.994 nan 8.280 nan 0.000 0.556 122 W N -0.235 120.726 121.300 -0.565 0.000 0.993 122 W HA -0.197 4.463 4.660 -0.001 0.000 0.236 122 W C -0.093 176.439 176.519 0.022 0.000 0.980 122 W CA 0.503 57.715 57.345 -0.223 0.000 0.372 122 W CB -2.103 27.301 29.460 -0.093 0.000 1.986 122 W HN 0.484 nan 8.180 nan 0.000 1.080 123 D N 1.321 121.809 120.400 0.147 0.000 2.896 123 D HA 0.411 5.051 4.640 -0.001 0.000 0.240 123 D C 0.283 176.722 176.300 0.232 0.000 1.193 123 D CA -0.346 53.802 54.000 0.245 0.000 0.983 123 D CB -0.427 40.516 40.800 0.238 0.000 1.074 123 D HN 0.055 nan 8.370 nan 0.000 0.496 124 L N 1.068 122.492 121.223 0.335 0.000 2.559 124 L HA 0.195 4.535 4.340 -0.001 0.000 0.274 124 L C -2.275 174.478 176.870 -0.194 0.000 1.205 124 L CA -1.215 53.692 54.840 0.111 0.000 0.907 124 L CB 0.122 42.268 42.059 0.146 0.000 1.153 124 L HN 0.030 nan 8.230 nan 0.000 0.490 125 P HA -0.066 nan 4.420 nan 0.000 0.261 125 P C -0.156 176.980 177.300 -0.273 0.000 1.173 125 P CA 0.205 63.069 63.100 -0.392 0.000 0.760 125 P CB 0.548 31.904 31.700 -0.574 0.000 0.783 126 Q N 4.957 124.660 119.800 -0.162 0.000 2.181 126 Q HA -0.216 4.123 4.340 -0.001 0.000 0.205 126 Q C 1.944 177.865 176.000 -0.131 0.000 0.980 126 Q CA 2.351 58.081 55.803 -0.122 0.000 0.862 126 Q CB -1.095 27.602 28.738 -0.068 0.000 0.905 126 Q HN 0.509 nan 8.270 nan 0.000 0.429 127 A N 0.137 122.873 122.820 -0.140 0.000 1.917 127 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 127 A C 2.096 179.587 177.584 -0.155 0.000 1.182 127 A CA 1.635 53.596 52.037 -0.125 0.000 0.633 127 A CB -0.786 18.146 19.000 -0.114 0.000 0.819 127 A HN 0.473 nan 8.150 nan 0.000 0.448 128 L N -1.417 119.667 121.223 -0.232 0.000 2.109 128 L HA -0.172 4.168 4.340 -0.001 0.000 0.207 128 L C 2.818 179.557 176.870 -0.219 0.000 1.086 128 L CA 1.509 56.193 54.840 -0.260 0.000 0.760 128 L CB -0.393 41.418 42.059 -0.414 0.000 0.910 128 L HN 0.479 nan 8.230 nan 0.000 0.437 129 Q N 0.406 120.086 119.800 -0.201 0.000 2.119 129 Q HA -0.211 4.128 4.340 -0.001 0.000 0.201 129 Q C 1.643 177.578 176.000 -0.108 0.000 0.972 129 Q CA 1.582 57.297 55.803 -0.147 0.000 0.847 129 Q CB -0.102 28.559 28.738 -0.127 0.000 0.903 129 Q HN 0.343 nan 8.270 nan 0.000 0.433 130 D N -0.283 120.057 120.400 -0.100 0.000 2.190 130 D HA -0.152 4.488 4.640 -0.001 0.000 0.200 130 D C 1.021 177.279 176.300 -0.069 0.000 0.992 130 D CA 1.463 55.418 54.000 -0.074 0.000 0.854 130 D CB -0.176 40.584 40.800 -0.066 0.000 0.936 130 D HN 0.434 nan 8.370 nan 0.000 0.462 131 A N -0.920 121.850 122.820 -0.084 0.000 2.275 131 A HA 0.474 4.793 4.320 -0.001 0.000 0.212 131 A C 1.714 179.258 177.584 -0.068 0.000 1.201 131 A CA 1.040 53.033 52.037 -0.073 0.000 0.843 131 A CB 0.247 19.198 19.000 -0.081 0.000 0.873 131 A HN 0.267 nan 8.150 nan 0.000 0.492 132 G N -2.107 106.649 108.800 -0.073 0.000 2.296 132 G HA2 0.181 4.140 3.960 -0.001 0.000 0.188 132 G HA3 0.181 4.140 3.960 -0.001 0.000 0.188 132 G C 1.106 175.972 174.900 -0.056 0.000 1.000 132 G CA 0.209 45.277 45.100 -0.054 0.000 0.672 132 G HN 1.905 nan 8.290 nan 0.000 0.483 133 G N -0.475 108.256 108.800 -0.116 0.000 2.203 133 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.227 133 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.227 133 G C 1.032 175.899 174.900 -0.055 0.000 0.477 133 G CA 1.399 46.390 45.100 -0.182 0.000 1.025 133 G HN 1.800 nan 8.290 nan 0.000 0.388 134 W N -1.398 119.907 121.300 0.008 0.000 0.689 134 W HA -0.293 4.366 4.660 -0.001 0.000 0.220 134 W C 2.069 178.674 176.519 0.144 0.000 0.930 134 W CA 0.703 58.068 57.345 0.034 0.000 0.343 134 W CB -1.542 27.886 29.460 -0.054 0.000 1.926 134 W HN 1.044 nan 8.180 nan 0.000 1.185 135 G N -0.121 108.846 108.800 0.278 0.000 2.650 135 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.214 135 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.214 135 G C 0.276 175.325 174.900 0.248 0.000 1.136 135 G CA 0.956 46.203 45.100 0.246 0.000 0.789 135 G HN 0.110 nan 8.290 nan 0.000 0.536 136 N N 0.153 118.921 118.700 0.113 0.000 2.424 136 N HA 0.221 4.960 4.740 -0.001 0.000 0.271 136 N C 1.182 176.613 175.510 -0.132 0.000 0.985 136 N CA -0.577 52.463 53.050 -0.015 0.000 0.921 136 N CB 1.116 39.574 38.487 -0.048 0.000 1.149 136 N HN 0.007 nan 8.380 nan 0.000 0.492 137 R N 2.255 122.598 120.500 -0.261 0.000 2.241 137 R HA -0.024 4.315 4.340 -0.001 0.000 0.224 137 R C 1.244 177.461 176.300 -0.139 0.000 1.101 137 R CA 0.990 56.888 56.100 -0.337 0.000 0.995 137 R CB 0.182 30.306 30.300 -0.293 0.000 0.870 137 R HN 0.525 nan 8.270 nan 0.000 0.463 138 R N -0.548 119.892 120.500 -0.101 0.000 2.189 138 R HA -0.053 4.286 4.340 -0.001 0.000 0.223 138 R C 1.876 178.138 176.300 -0.062 0.000 1.092 138 R CA 1.372 57.433 56.100 -0.066 0.000 0.989 138 R CB -0.090 30.172 30.300 -0.063 0.000 0.876 138 R HN 0.138 nan 8.270 nan 0.000 0.457 139 T N 0.951 115.438 114.554 -0.111 0.000 2.867 139 T HA -0.047 4.302 4.350 -0.001 0.000 0.268 139 T C 1.752 176.427 174.700 -0.041 0.000 1.057 139 T CA 0.883 62.869 62.100 -0.189 0.000 1.136 139 T CB -0.068 68.511 68.868 -0.483 0.000 0.874 139 T HN 0.154 nan 8.240 nan 0.000 0.466 140 I N 1.115 121.734 120.570 0.082 0.000 2.118 140 I HA -0.278 3.891 4.170 -0.001 0.000 0.241 140 I C 2.877 179.123 176.117 0.215 0.000 1.070 140 I CA 1.604 63.056 61.300 0.253 0.000 1.327 140 I CB -0.428 37.663 38.000 0.152 0.000 1.034 140 I HN 0.283 nan 8.210 nan 0.000 0.405 141 Q N 0.850 120.710 119.800 0.100 0.000 2.124 141 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 141 Q C 2.300 178.335 176.000 0.058 0.000 0.977 141 Q CA 1.818 57.658 55.803 0.062 0.000 0.850 141 Q CB -0.078 28.669 28.738 0.016 0.000 0.901 141 Q HN 0.562 nan 8.270 nan 0.000 0.429 142 A N 0.227 123.100 122.820 0.089 0.000 1.902 142 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 142 A C 1.802 179.518 177.584 0.221 0.000 1.181 142 A CA 1.263 53.386 52.037 0.143 0.000 0.623 142 A CB -0.891 18.225 19.000 0.192 0.000 0.818 142 A HN 0.602 nan 8.150 nan 0.000 0.443 143 F N 0.704 120.723 119.950 0.116 0.000 2.146 143 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 143 F C 2.193 177.932 175.800 -0.101 0.000 1.096 143 F CA 1.780 59.723 58.000 -0.096 0.000 1.275 143 F CB -0.256 38.856 39.000 0.187 0.000 1.008 143 F HN 0.019 nan 8.300 nan 0.000 0.480 144 V N 0.644 120.540 119.914 -0.030 0.000 2.407 144 V HA -0.337 3.782 4.120 -0.001 0.000 0.248 144 V C 2.391 178.320 176.094 -0.275 0.000 1.055 144 V CA 2.216 64.421 62.300 -0.159 0.000 1.049 144 V CB -0.980 30.847 31.823 0.007 0.000 0.662 144 V HN 0.498 nan 8.190 nan 0.000 0.455 145 Q N -0.520 119.157 119.800 -0.204 0.000 2.079 145 Q HA -0.230 4.109 4.340 -0.001 0.000 0.200 145 Q C 2.172 178.039 176.000 -0.222 0.000 0.974 145 Q CA 1.952 57.630 55.803 -0.208 0.000 0.840 145 Q CB -0.261 28.338 28.738 -0.231 0.000 0.898 145 Q HN 0.584 nan 8.270 nan 0.000 0.430 146 F N 1.030 120.707 119.950 -0.456 0.000 2.069 146 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 146 F C 1.998 177.450 175.800 -0.580 0.000 1.113 146 F CA 1.686 59.446 58.000 -0.400 0.000 1.214 146 F CB -0.955 37.462 39.000 -0.972 0.000 0.978 146 F HN 0.157 nan 8.300 nan 0.000 0.474 147 A N 0.052 122.092 122.820 -1.299 0.000 1.883 147 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 147 A C 2.239 178.936 177.584 -1.479 0.000 1.186 147 A CA 1.884 52.981 52.037 -1.566 0.000 0.624 147 A CB -1.231 16.939 19.000 -1.383 0.000 0.822 147 A HN 0.603 nan 8.150 nan 0.000 0.444 148 E N -0.731 118.974 120.200 -0.824 0.000 2.058 148 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 148 E C 1.959 178.401 176.600 -0.263 0.000 0.997 148 E CA 1.916 58.068 56.400 -0.414 0.000 0.801 148 E CB -0.339 29.254 29.700 -0.177 0.000 0.746 148 E HN 0.522 nan 8.360 nan 0.000 0.450 149 T N 0.900 115.342 114.554 -0.186 0.000 2.720 149 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 149 T C 1.718 176.406 174.700 -0.019 0.000 1.037 149 T CA 1.697 63.798 62.100 0.000 0.000 1.144 149 T CB -0.111 68.896 68.868 0.231 0.000 0.864 149 T HN 0.198 nan 8.240 nan 0.000 0.444 150 M N 0.281 119.747 119.600 -0.224 0.000 2.132 150 M HA 0.071 4.550 4.480 -0.001 0.000 0.263 150 M C 1.994 178.428 176.300 0.224 0.000 1.065 150 M CA 1.236 56.528 55.300 -0.014 0.000 1.122 150 M CB -1.356 31.055 32.600 -0.315 0.000 1.365 150 M HN 0.209 nan 8.290 nan 0.000 0.411 151 F N 0.885 120.754 119.950 -0.135 0.000 2.134 151 F HA -0.129 4.397 4.527 -0.001 0.000 0.299 151 F C 2.557 178.377 175.800 0.032 0.000 1.097 151 F CA 1.136 59.000 58.000 -0.228 0.000 1.264 151 F CB -1.198 37.584 39.000 -0.363 0.000 1.001 151 F HN 0.217 nan 8.300 nan 0.000 0.479 152 R N -0.063 120.553 120.500 0.194 0.000 2.062 152 R HA -0.094 4.246 4.340 -0.001 0.000 0.229 152 R C 2.059 178.460 176.300 0.168 0.000 1.128 152 R CA 1.115 57.297 56.100 0.136 0.000 0.960 152 R CB -0.427 29.912 30.300 0.066 0.000 0.855 152 R HN 0.195 nan 8.270 nan 0.000 0.432 153 E N 0.193 120.501 120.200 0.180 0.000 2.077 153 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 153 E C 1.099 177.695 176.600 -0.007 0.000 0.989 153 E CA 1.246 57.695 56.400 0.082 0.000 0.800 153 E CB 0.053 29.789 29.700 0.059 0.000 0.746 153 E HN 0.283 nan 8.360 nan 0.000 0.452 154 F N -0.134 120.005 119.950 0.315 0.000 2.668 154 F HA 0.092 4.618 4.527 -0.001 0.000 0.301 154 F C 0.889 176.884 175.800 0.325 0.000 1.106 154 F CA -0.403 57.782 58.000 0.309 0.000 1.289 154 F CB -0.008 39.150 39.000 0.263 0.000 1.006 154 F HN -0.023 nan 8.300 nan 0.000 0.535 155 H N 0.766 120.045 119.070 0.350 0.000 3.125 155 H HA 0.134 4.689 4.556 -0.001 0.000 0.310 155 H C 1.354 176.788 175.328 0.175 0.000 0.980 155 H CA 1.547 57.735 56.048 0.234 0.000 1.422 155 H CB 0.559 30.374 29.762 0.088 0.000 1.432 155 H HN 0.619 nan 8.280 nan 0.000 0.577 156 G N 4.674 113.134 108.800 -0.566 0.000 2.225 156 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.254 156 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.254 156 G C 1.207 176.046 174.900 -0.101 0.000 0.988 156 G CA 0.600 45.454 45.100 -0.409 0.000 0.625 156 G HN 0.627 nan 8.290 nan 0.000 0.527 157 K N -0.529 119.887 120.400 0.026 0.000 2.334 157 K HA 0.452 4.771 4.320 -0.001 0.000 0.195 157 K C 0.745 177.370 176.600 0.042 0.000 1.045 157 K CA 0.461 56.801 56.287 0.087 0.000 1.004 157 K CB 0.728 33.361 32.500 0.221 0.000 0.837 157 K HN 0.439 nan 8.250 nan 0.000 0.510 158 I N 1.513 122.081 120.570 -0.004 0.000 2.436 158 I HA 0.135 4.304 4.170 -0.001 0.000 0.289 158 I C 0.328 176.289 176.117 -0.259 0.000 1.010 158 I CA -0.514 60.629 61.300 -0.261 0.000 1.098 158 I CB 2.024 39.585 38.000 -0.732 0.000 1.266 158 I HN -0.041 nan 8.210 nan 0.000 0.434 159 Q N 3.869 123.442 119.800 -0.377 0.000 2.246 159 Q HA 0.255 4.594 4.340 -0.001 0.000 0.222 159 Q C -0.303 175.230 176.000 -0.779 0.000 0.851 159 Q CA 0.396 55.940 55.803 -0.433 0.000 0.945 159 Q CB 0.951 29.402 28.738 -0.479 0.000 1.122 159 Q HN 0.568 nan 8.270 nan 0.000 0.508 160 H N -0.969 117.733 119.070 -0.612 0.000 2.658 160 H HA 0.308 4.863 4.556 -0.001 0.000 0.337 160 H C -1.117 173.671 175.328 -0.900 0.000 1.009 160 H CA -0.468 55.046 56.048 -0.891 0.000 1.231 160 H CB 0.647 29.334 29.762 -1.791 0.000 1.508 160 H HN -0.028 nan 8.280 nan 0.000 0.517 161 W N 2.953 124.020 121.300 -0.388 0.000 2.844 161 W HA 0.610 5.269 4.660 -0.001 0.000 0.340 161 W C -0.824 175.606 176.519 -0.148 0.000 1.093 161 W CA -0.643 56.562 57.345 -0.234 0.000 1.212 161 W CB 1.626 30.955 29.460 -0.218 0.000 1.422 161 W HN 0.265 nan 8.180 nan 0.000 0.515 162 L N 2.017 123.357 121.223 0.195 0.000 2.410 162 L HA 0.406 4.745 4.340 -0.001 0.000 0.270 162 L C 1.202 178.182 176.870 0.184 0.000 0.983 162 L CA -0.674 54.276 54.840 0.183 0.000 0.822 162 L CB 2.314 44.481 42.059 0.181 0.000 1.285 162 L HN 0.695 nan 8.230 nan 0.000 0.409 163 T N -0.741 113.939 114.554 0.209 0.000 2.698 163 T HA 0.083 4.433 4.350 -0.001 0.000 0.260 163 T C 0.335 174.939 174.700 -0.161 0.000 1.044 163 T CA 1.080 63.258 62.100 0.131 0.000 1.149 163 T CB -0.093 68.993 68.868 0.363 0.000 0.864 163 T HN 0.147 nan 8.240 nan 0.000 0.419 164 F N 1.584 121.638 119.950 0.173 0.000 2.540 164 F HA 0.443 4.969 4.527 -0.001 0.000 0.317 164 F C -0.000 175.848 175.800 0.081 0.000 1.104 164 F CA -1.518 56.556 58.000 0.124 0.000 0.913 164 F CB 1.643 40.592 39.000 -0.084 0.000 1.170 164 F HN 0.123 nan 8.300 nan 0.000 0.450 165 N N 3.415 122.274 118.700 0.265 0.000 2.426 165 N HA 0.122 4.861 4.740 -0.001 0.000 0.257 165 N C -0.961 174.677 175.510 0.213 0.000 1.002 165 N CA 0.082 53.171 53.050 0.065 0.000 0.942 165 N CB 0.553 38.802 38.487 -0.396 0.000 1.112 165 N HN 0.817 nan 8.380 nan 0.000 0.499 166 E N 1.685 121.957 120.200 0.119 0.000 2.414 166 E HA -0.141 4.209 4.350 -0.001 0.000 0.173 166 E C -2.066 174.496 176.600 -0.063 0.000 1.551 166 E CA -0.278 56.187 56.400 0.107 0.000 0.661 166 E CB -0.622 29.253 29.700 0.292 0.000 1.108 166 E HN 0.609 nan 8.360 nan 0.000 0.365 167 P HA -0.195 nan 4.420 nan 0.000 0.216 167 P C 1.184 178.111 177.300 -0.622 0.000 1.150 167 P CA 1.212 63.853 63.100 -0.765 0.000 0.837 167 P CB -0.013 30.766 31.700 -1.535 0.000 0.786 168 W N -0.153 120.825 121.300 -0.537 0.000 2.338 168 W HA -0.251 4.408 4.660 -0.001 0.000 0.304 168 W C 2.001 178.413 176.519 -0.179 0.000 1.212 168 W CA 1.450 58.734 57.345 -0.101 0.000 1.264 168 W CB -0.960 28.323 29.460 -0.295 0.000 1.142 168 W HN -0.062 nan 8.180 nan 0.000 0.512 169 C N 0.098 119.317 119.300 -0.135 0.000 2.446 169 C HA -0.158 4.302 4.460 -0.001 0.000 0.277 169 C C 2.671 177.250 174.990 -0.685 0.000 1.275 169 C CA 1.164 59.902 59.018 -0.467 0.000 1.727 169 C CB -1.468 26.014 27.740 -0.430 0.000 2.010 169 C HN 0.347 nan 8.230 nan 0.000 0.486 170 I N 1.339 121.529 120.570 -0.633 0.000 2.208 170 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 170 I C 2.617 178.415 176.117 -0.532 0.000 1.097 170 I CA 1.790 62.750 61.300 -0.567 0.000 1.363 170 I CB -0.479 37.263 38.000 -0.430 0.000 1.051 170 I HN 0.341 nan 8.210 nan 0.000 0.413 171 A N 0.386 122.860 122.820 -0.576 0.000 1.884 171 A HA 0.033 4.352 4.320 -0.001 0.000 0.212 171 A C 1.910 178.960 177.584 -0.889 0.000 1.265 171 A CA 0.810 52.425 52.037 -0.704 0.000 0.626 171 A CB -0.801 17.785 19.000 -0.690 0.000 0.943 171 A HN 0.231 nan 8.150 nan 0.000 0.466 172 F N -0.810 118.703 119.950 -0.727 0.000 2.262 172 F HA 0.106 4.632 4.527 -0.001 0.000 0.292 172 F C 1.979 177.249 175.800 -0.883 0.000 1.081 172 F CA 0.826 58.316 58.000 -0.850 0.000 1.355 172 F CB -0.450 37.973 39.000 -0.962 0.000 1.069 172 F HN 0.211 nan 8.300 nan 0.000 0.506 173 L N -0.540 120.081 121.223 -1.004 0.000 2.083 173 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 173 L C 2.190 178.760 176.870 -0.499 0.000 1.083 173 L CA 1.748 56.146 54.840 -0.736 0.000 0.752 173 L CB -0.820 40.774 42.059 -0.775 0.000 0.899 173 L HN -0.025 nan 8.230 nan 0.000 0.433 174 S N -0.639 114.749 115.700 -0.520 0.000 2.425 174 S HA 0.060 4.530 4.470 -0.001 0.000 0.225 174 S C 1.489 175.863 174.600 -0.377 0.000 1.024 174 S CA 0.866 58.809 58.200 -0.427 0.000 0.951 174 S CB -0.132 62.804 63.200 -0.440 0.000 0.796 174 S HN 0.550 nan 8.310 nan 0.000 0.498 175 N N -0.419 118.035 118.700 -0.409 0.000 2.210 175 N HA 0.247 4.986 4.740 -0.001 0.000 0.203 175 N C 1.137 176.435 175.510 -0.354 0.000 1.175 175 N CA 0.186 53.022 53.050 -0.356 0.000 0.894 175 N CB 0.498 38.760 38.487 -0.374 0.000 1.041 175 N HN 0.258 nan 8.380 nan 0.000 0.506 176 M N 0.276 119.640 119.600 -0.395 0.000 2.858 176 M HA 0.284 4.763 4.480 -0.001 0.000 0.255 176 M C 1.155 177.290 176.300 -0.275 0.000 1.336 176 M CA 1.221 56.283 55.300 -0.397 0.000 1.220 176 M CB 0.030 32.288 32.600 -0.570 0.000 1.252 176 M HN -0.108 nan 8.290 nan 0.000 0.538 177 L N -0.494 120.593 121.223 -0.227 0.000 2.567 177 L HA 0.376 4.716 4.340 -0.001 0.000 0.225 177 L C 1.239 178.057 176.870 -0.086 0.000 1.119 177 L CA 0.433 55.210 54.840 -0.106 0.000 0.871 177 L CB -0.568 41.465 42.059 -0.044 0.000 1.036 177 L HN 0.615 nan 8.230 nan 0.000 0.459 178 G N 0.298 109.016 108.800 -0.138 0.000 2.187 178 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.261 178 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.261 178 G C 0.775 175.678 174.900 0.005 0.000 1.000 178 G CA 0.571 45.623 45.100 -0.080 0.000 0.718 178 G HN 0.201 nan 8.290 nan 0.000 0.519 179 V N -0.751 119.144 119.914 -0.031 0.000 2.649 179 V HA 0.141 4.260 4.120 -0.001 0.000 0.248 179 V C 1.299 177.543 176.094 0.250 0.000 1.054 179 V CA 1.616 63.985 62.300 0.115 0.000 1.073 179 V CB -0.193 31.643 31.823 0.022 0.000 0.699 179 V HN 0.654 nan 8.190 nan 0.000 0.463 180 H N -1.360 117.556 119.070 -0.256 0.000 2.670 180 H HA 0.654 5.210 4.556 -0.001 0.000 0.361 180 H C 0.142 174.721 175.328 -1.249 0.000 1.169 180 H CA -0.667 55.083 56.048 -0.498 0.000 1.198 180 H CB 1.662 31.277 29.762 -0.244 0.000 1.700 180 H HN 0.326 nan 8.280 nan 0.000 0.542 181 A N 2.475 124.115 122.820 -1.968 0.000 2.540 181 A HA 0.032 4.351 4.320 -0.001 0.000 0.239 181 A C -1.702 175.399 177.584 -0.806 0.000 1.061 181 A CA -0.788 50.203 52.037 -1.744 0.000 0.758 181 A CB -0.120 17.744 19.000 -1.893 0.000 0.991 181 A HN 0.582 nan 8.150 nan 0.000 0.502 182 P HA 0.144 nan 4.420 nan 0.000 0.262 182 P C 0.687 177.774 177.300 -0.356 0.000 1.304 182 P CA 0.848 63.683 63.100 -0.441 0.000 0.859 182 P CB 0.067 31.630 31.700 -0.228 0.000 1.310 183 G N 0.467 108.990 108.800 -0.461 0.000 2.256 183 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.272 183 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.272 183 G C -0.251 174.593 174.900 -0.093 0.000 1.076 183 G CA -0.254 44.734 45.100 -0.187 0.000 0.882 183 G HN 0.290 nan 8.290 nan 0.000 0.497 184 L N -0.348 120.778 121.223 -0.162 0.000 2.387 184 L HA 0.801 5.140 4.340 -0.001 0.000 0.266 184 L C 0.981 177.758 176.870 -0.157 0.000 1.059 184 L CA -0.281 54.476 54.840 -0.138 0.000 0.801 184 L CB 1.827 43.792 42.059 -0.155 0.000 1.223 184 L HN 0.354 nan 8.230 nan 0.000 0.456 185 T N -1.633 112.838 114.554 -0.138 0.000 3.410 185 T HA 0.306 4.655 4.350 -0.001 0.000 0.328 185 T C -0.549 174.052 174.700 -0.165 0.000 1.567 185 T CA -0.673 61.336 62.100 -0.151 0.000 1.626 185 T CB -0.239 68.571 68.868 -0.097 0.000 0.939 185 T HN 0.531 nan 8.240 nan 0.000 0.656 186 N N 2.643 121.214 118.700 -0.215 0.000 2.549 186 N HA 0.208 4.947 4.740 -0.001 0.000 0.290 186 N C 0.535 175.876 175.510 -0.282 0.000 1.122 186 N CA -0.557 52.369 53.050 -0.207 0.000 0.885 186 N CB 2.113 40.500 38.487 -0.166 0.000 1.455 186 N HN 0.355 nan 8.380 nan 0.000 0.521 187 L N 2.370 123.415 121.223 -0.297 0.000 1.990 187 L HA -0.236 4.104 4.340 -0.001 0.000 0.213 187 L C 2.106 178.763 176.870 -0.356 0.000 1.072 187 L CA 1.996 56.608 54.840 -0.379 0.000 0.755 187 L CB -0.047 41.826 42.059 -0.310 0.000 0.889 187 L HN 0.661 nan 8.230 nan 0.000 0.432 188 Q N -0.737 118.912 119.800 -0.252 0.000 2.096 188 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 188 Q C 2.083 177.944 176.000 -0.231 0.000 0.982 188 Q CA 2.641 58.316 55.803 -0.214 0.000 0.850 188 Q CB -0.516 28.137 28.738 -0.142 0.000 0.901 188 Q HN 0.406 nan 8.270 nan 0.000 0.422 189 T N -0.988 113.429 114.554 -0.229 0.000 2.821 189 T HA -0.056 4.294 4.350 -0.001 0.000 0.267 189 T C 1.556 176.063 174.700 -0.321 0.000 1.046 189 T CA 1.425 63.392 62.100 -0.222 0.000 1.139 189 T CB -0.371 68.388 68.868 -0.181 0.000 0.871 189 T HN 0.428 nan 8.240 nan 0.000 0.454 190 A N 0.831 123.377 122.820 -0.456 0.000 1.898 190 A HA 0.098 4.417 4.320 -0.001 0.000 0.216 190 A C 2.277 179.385 177.584 -0.794 0.000 1.181 190 A CA 1.228 52.832 52.037 -0.722 0.000 0.620 190 A CB -0.640 17.800 19.000 -0.932 0.000 0.819 190 A HN 0.622 nan 8.150 nan 0.000 0.442 191 I N -0.120 120.095 120.570 -0.592 0.000 2.226 191 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 191 I C 1.888 177.891 176.117 -0.191 0.000 1.100 191 I CA 1.463 62.572 61.300 -0.318 0.000 1.374 191 I CB -0.539 37.313 38.000 -0.246 0.000 1.057 191 I HN 0.242 nan 8.210 nan 0.000 0.413 192 D N 0.691 120.934 120.400 -0.261 0.000 2.116 192 D HA -0.160 4.480 4.640 -0.001 0.000 0.193 192 D C 2.322 178.361 176.300 -0.434 0.000 0.998 192 D CA 1.216 55.009 54.000 -0.345 0.000 0.836 192 D CB -0.471 40.197 40.800 -0.219 0.000 0.951 192 D HN 0.113 nan 8.370 nan 0.000 0.449 193 V N 0.866 120.614 119.914 -0.277 0.000 2.261 193 V HA -0.186 3.933 4.120 -0.001 0.000 0.246 193 V C 2.571 178.489 176.094 -0.292 0.000 1.047 193 V CA 2.141 64.311 62.300 -0.217 0.000 1.015 193 V CB -1.171 30.494 31.823 -0.263 0.000 0.642 193 V HN 0.279 nan 8.190 nan 0.000 0.446 194 G N -1.003 107.663 108.800 -0.223 0.000 2.476 194 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.218 194 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.218 194 G C 1.478 176.428 174.900 0.082 0.000 1.164 194 G CA 1.557 46.708 45.100 0.084 0.000 0.768 194 G HN 0.649 nan 8.290 nan 0.000 0.560 195 H N 0.037 119.066 119.070 -0.067 0.000 2.321 195 H HA -0.026 4.529 4.556 -0.001 0.000 0.300 195 H C 2.351 177.667 175.328 -0.019 0.000 1.087 195 H CA 2.009 58.029 56.048 -0.047 0.000 1.319 195 H CB -0.434 29.251 29.762 -0.128 0.000 1.379 195 H HN 0.619 nan 8.280 nan 0.000 0.501 196 H N -0.611 118.395 119.070 -0.106 0.000 2.423 196 H HA -0.041 4.514 4.556 -0.001 0.000 0.297 196 H C 2.407 177.594 175.328 -0.236 0.000 1.075 196 H CA 0.683 56.677 56.048 -0.089 0.000 1.342 196 H CB 0.208 30.062 29.762 0.153 0.000 1.395 196 H HN 0.252 nan 8.280 nan 0.000 0.530 197 L N 0.468 121.386 121.223 -0.508 0.000 2.012 197 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 197 L C 2.301 178.766 176.870 -0.676 0.000 1.073 197 L CA 1.164 55.309 54.840 -1.159 0.000 0.748 197 L CB -0.434 40.760 42.059 -1.442 0.000 0.891 197 L HN 0.333 nan 8.230 nan 0.000 0.431 198 L N -0.981 120.021 121.223 -0.369 0.000 2.046 198 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 198 L C 2.511 179.339 176.870 -0.070 0.000 1.077 198 L CA 0.920 55.653 54.840 -0.179 0.000 0.747 198 L CB -0.475 41.491 42.059 -0.154 0.000 0.896 198 L HN 0.089 nan 8.230 nan 0.000 0.432 199 V N -0.050 119.779 119.914 -0.140 0.000 2.343 199 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 199 V C 2.728 178.867 176.094 0.076 0.000 1.051 199 V CA 1.761 64.031 62.300 -0.050 0.000 1.036 199 V CB -0.922 30.859 31.823 -0.069 0.000 0.654 199 V HN 0.479 nan 8.190 nan 0.000 0.451 200 A N -0.563 122.342 122.820 0.142 0.000 1.933 200 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 200 A C 2.255 180.080 177.584 0.403 0.000 1.175 200 A CA 1.898 54.136 52.037 0.335 0.000 0.628 200 A CB -0.856 18.439 19.000 0.491 0.000 0.814 200 A HN 0.736 nan 8.150 nan 0.000 0.444 201 H N -0.079 119.156 119.070 0.274 0.000 2.293 201 H HA -0.120 4.435 4.556 -0.001 0.000 0.300 201 H C 2.267 177.693 175.328 0.164 0.000 1.082 201 H CA 2.076 58.307 56.048 0.305 0.000 1.308 201 H CB -0.675 29.200 29.762 0.189 0.000 1.375 201 H HN 0.357 nan 8.280 nan 0.000 0.495 202 G N 1.430 110.183 108.800 -0.079 0.000 2.440 202 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 202 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 202 G C 2.144 176.995 174.900 -0.081 0.000 1.154 202 G CA 0.860 45.880 45.100 -0.132 0.000 0.767 202 G HN 0.391 nan 8.290 nan 0.000 0.552 203 L N 0.713 121.943 121.223 0.013 0.000 2.093 203 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 203 L C 3.180 180.081 176.870 0.051 0.000 1.085 203 L CA 1.198 56.062 54.840 0.041 0.000 0.755 203 L CB -0.351 41.756 42.059 0.080 0.000 0.904 203 L HN 0.202 nan 8.230 nan 0.000 0.435 204 S N -0.522 115.230 115.700 0.087 0.000 2.383 204 S HA -0.126 4.344 4.470 -0.001 0.000 0.227 204 S C 2.005 176.675 174.600 0.117 0.000 1.026 204 S CA 1.009 59.284 58.200 0.125 0.000 0.981 204 S CB -0.145 63.167 63.200 0.187 0.000 0.818 204 S HN 0.165 nan 8.310 nan 0.000 0.472 205 V N 1.820 121.689 119.914 -0.075 0.000 2.427 205 V HA -0.095 4.024 4.120 -0.001 0.000 0.248 205 V C 2.516 178.587 176.094 -0.038 0.000 1.051 205 V CA 1.452 63.665 62.300 -0.144 0.000 1.048 205 V CB -0.588 31.064 31.823 -0.284 0.000 0.666 205 V HN 0.372 nan 8.190 nan 0.000 0.456 206 R N -0.099 120.384 120.500 -0.028 0.000 2.073 206 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 206 R C 2.610 178.919 176.300 0.015 0.000 1.134 206 R CA 1.385 57.482 56.100 -0.006 0.000 0.952 206 R CB -0.141 30.154 30.300 -0.007 0.000 0.850 206 R HN 0.291 nan 8.270 nan 0.000 0.433 207 R N 0.008 120.537 120.500 0.049 0.000 2.081 207 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 207 R C 2.064 178.386 176.300 0.037 0.000 1.131 207 R CA 1.243 57.380 56.100 0.061 0.000 0.960 207 R CB -1.136 29.229 30.300 0.108 0.000 0.856 207 R HN 0.276 nan 8.270 nan 0.000 0.436 208 F N 2.181 122.016 119.950 -0.191 0.000 2.087 208 F HA -0.283 4.244 4.527 -0.001 0.000 0.299 208 F C 2.278 177.869 175.800 -0.348 0.000 1.100 208 F CA 1.755 59.410 58.000 -0.575 0.000 1.226 208 F CB 0.024 38.516 39.000 -0.847 0.000 0.983 208 F HN -0.109 nan 8.300 nan 0.000 0.479 209 R N 0.642 121.118 120.500 -0.039 0.000 2.075 209 R HA -0.120 4.219 4.340 -0.001 0.000 0.232 209 R C 2.138 178.363 176.300 -0.125 0.000 1.126 209 R CA 1.730 57.785 56.100 -0.075 0.000 0.963 209 R CB -1.112 29.185 30.300 -0.004 0.000 0.858 209 R HN 0.469 nan 8.270 nan 0.000 0.435 210 E N 0.604 120.748 120.200 -0.093 0.000 2.106 210 E HA -0.074 4.276 4.350 -0.001 0.000 0.192 210 E C 2.011 178.538 176.600 -0.122 0.000 0.984 210 E CA 0.720 57.069 56.400 -0.085 0.000 0.806 210 E CB -0.080 29.589 29.700 -0.051 0.000 0.750 210 E HN 0.208 nan 8.360 nan 0.000 0.458 211 L N -0.384 120.740 121.223 -0.165 0.000 2.376 211 L HA 0.026 4.365 4.340 -0.001 0.000 0.219 211 L C 1.463 178.172 176.870 -0.269 0.000 1.133 211 L CA 0.538 55.259 54.840 -0.199 0.000 0.816 211 L CB -0.332 41.612 42.059 -0.193 0.000 0.933 211 L HN 0.308 nan 8.230 nan 0.000 0.449 212 G N 0.557 109.173 108.800 -0.307 0.000 2.198 212 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.260 212 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.260 212 G C 0.309 174.983 174.900 -0.377 0.000 1.025 212 G CA 0.352 45.268 45.100 -0.306 0.000 0.769 212 G HN 0.293 nan 8.290 nan 0.000 0.507 213 T N 0.819 114.986 114.554 -0.644 0.000 2.937 213 T HA 0.361 4.711 4.350 -0.001 0.000 0.316 213 T C 1.044 175.446 174.700 -0.496 0.000 1.079 213 T CA 0.668 62.415 62.100 -0.588 0.000 1.131 213 T CB 1.176 69.254 68.868 -1.316 0.000 1.000 213 T HN 0.374 nan 8.240 nan 0.000 0.549 214 S N 1.648 117.313 115.700 -0.060 0.000 2.549 214 S HA 0.512 4.982 4.470 -0.001 0.000 0.283 214 S C 0.930 175.614 174.600 0.140 0.000 1.320 214 S CA 0.693 58.868 58.200 -0.042 0.000 1.058 214 S CB -0.148 62.939 63.200 -0.188 0.000 0.882 214 S HN 1.201 nan 8.310 nan 0.000 0.498 215 G N 2.830 111.700 108.800 0.117 0.000 2.472 215 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.205 215 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.205 215 G C -1.073 173.979 174.900 0.253 0.000 1.270 215 G CA -0.172 45.011 45.100 0.138 0.000 0.974 215 G HN 0.910 nan 8.290 nan 0.000 0.542 216 Q N -1.040 118.836 119.800 0.127 0.000 2.413 216 Q HA 0.835 5.175 4.340 -0.001 0.000 0.276 216 Q C -0.963 174.977 176.000 -0.100 0.000 1.099 216 Q CA -1.146 54.683 55.803 0.044 0.000 0.814 216 Q CB 2.831 31.592 28.738 0.038 0.000 1.379 216 Q HN 1.296 nan 8.270 nan 0.000 0.436 217 I N 0.806 121.220 120.570 -0.260 0.000 2.619 217 I HA 0.792 4.962 4.170 -0.001 0.000 0.292 217 I C -0.978 175.071 176.117 -0.113 0.000 1.100 217 I CA -0.463 60.621 61.300 -0.360 0.000 1.043 217 I CB 2.069 39.453 38.000 -1.026 0.000 1.239 217 I HN 0.929 nan 8.210 nan 0.000 0.420 218 G N 6.352 115.165 108.800 0.021 0.000 2.947 218 G HA2 0.626 4.585 3.960 -0.001 0.000 0.293 218 G HA3 0.626 4.585 3.960 -0.001 0.000 0.293 218 G C -1.947 173.070 174.900 0.196 0.000 1.243 218 G CA -0.585 44.594 45.100 0.131 0.000 0.802 218 G HN 0.671 nan 8.290 nan 0.000 0.560 219 I N -0.908 119.759 120.570 0.161 0.000 2.894 219 I HA 0.689 4.858 4.170 -0.001 0.000 0.302 219 I C -0.948 175.236 176.117 0.112 0.000 1.188 219 I CA -1.312 60.061 61.300 0.122 0.000 1.014 219 I CB 2.330 40.284 38.000 -0.077 0.000 1.242 219 I HN 0.738 nan 8.210 nan 0.000 0.430 220 A N 7.780 130.664 122.820 0.106 0.000 2.802 220 A HA 0.603 4.923 4.320 -0.001 0.000 0.344 220 A C -2.745 174.884 177.584 0.074 0.000 1.215 220 A CA -1.481 50.614 52.037 0.097 0.000 0.821 220 A CB -0.190 18.861 19.000 0.086 0.000 1.099 220 A HN 0.384 nan 8.150 nan 0.000 0.479 221 P HA 0.098 nan 4.420 nan 0.000 0.271 221 P C -0.618 176.757 177.300 0.125 0.000 1.218 221 P CA -0.164 62.987 63.100 0.085 0.000 0.780 221 P CB 0.887 32.672 31.700 0.142 0.000 0.901 222 N N 1.768 120.557 118.700 0.147 0.000 2.530 222 N HA 0.194 4.934 4.740 -0.001 0.000 0.277 222 N C -0.910 174.757 175.510 0.262 0.000 1.168 222 N CA -0.508 52.651 53.050 0.181 0.000 0.979 222 N CB 0.654 39.262 38.487 0.201 0.000 1.141 222 N HN 0.145 nan 8.380 nan 0.000 0.459 223 V N 0.872 120.899 119.914 0.188 0.000 2.443 223 V HA 0.261 4.380 4.120 -0.001 0.000 0.293 223 V C -0.206 175.901 176.094 0.023 0.000 1.021 223 V CA -0.644 61.762 62.300 0.177 0.000 0.848 223 V CB 1.468 33.426 31.823 0.225 0.000 0.998 223 V HN 0.851 nan 8.190 nan 0.000 0.424 224 S N 5.615 121.195 115.700 -0.200 0.000 2.586 224 S HA 0.565 5.035 4.470 -0.001 0.000 0.274 224 S C -1.126 173.506 174.600 0.053 0.000 1.281 224 S CA -0.438 57.528 58.200 -0.391 0.000 1.035 224 S CB 0.726 63.449 63.200 -0.795 0.000 0.962 224 S HN 0.740 nan 8.310 nan 0.000 0.512 225 W N 2.542 123.737 121.300 -0.175 0.000 2.968 225 W HA 0.580 5.240 4.660 -0.001 0.000 0.337 225 W C -1.215 175.235 176.519 -0.115 0.000 1.060 225 W CA -0.753 56.520 57.345 -0.119 0.000 1.240 225 W CB 1.464 30.929 29.460 0.008 0.000 1.370 225 W HN 0.730 nan 8.180 nan 0.000 0.459 226 A N 4.237 126.605 122.820 -0.754 0.000 2.386 226 A HA 0.796 5.116 4.320 -0.001 0.000 0.311 226 A C -2.029 175.167 177.584 -0.646 0.000 1.068 226 A CA -0.536 51.188 52.037 -0.522 0.000 0.743 226 A CB 2.198 20.962 19.000 -0.394 0.000 1.258 226 A HN 0.317 nan 8.150 nan 0.000 0.429 227 V N 3.883 123.596 119.914 -0.335 0.000 2.656 227 V HA 0.582 4.702 4.120 -0.001 0.000 0.307 227 V C -2.375 173.651 176.094 -0.114 0.000 1.051 227 V CA -1.868 60.295 62.300 -0.227 0.000 0.893 227 V CB 2.691 34.468 31.823 -0.078 0.000 0.999 227 V HN 0.852 nan 8.190 nan 0.000 0.426 228 P HA 0.112 nan 4.420 nan 0.000 0.275 228 P C -0.096 177.220 177.300 0.027 0.000 1.227 228 P CA 0.033 63.113 63.100 -0.034 0.000 0.781 228 P CB 0.956 32.624 31.700 -0.053 0.000 0.906 229 Y N 2.803 123.077 120.300 -0.044 0.000 2.114 229 Y HA -0.160 4.389 4.550 -0.001 0.000 0.284 229 Y C 1.082 176.973 175.900 -0.016 0.000 1.143 229 Y CA 1.817 59.902 58.100 -0.024 0.000 1.135 229 Y CB -0.128 38.321 38.460 -0.018 0.000 0.980 229 Y HN 0.289 nan 8.280 nan 0.000 0.499 230 S N -1.122 114.615 115.700 0.062 0.000 2.738 230 S HA 0.171 4.641 4.470 -0.001 0.000 0.284 230 S C 1.015 175.597 174.600 -0.029 0.000 1.146 230 S CA -0.056 58.136 58.200 -0.012 0.000 0.997 230 S CB 1.188 64.425 63.200 0.062 0.000 1.081 230 S HN 0.400 nan 8.310 nan 0.000 0.553 231 T N -1.486 113.048 114.554 -0.033 0.000 3.144 231 T HA 0.136 4.485 4.350 -0.001 0.000 0.249 231 T C 0.744 175.430 174.700 -0.023 0.000 1.089 231 T CA -0.164 61.916 62.100 -0.033 0.000 0.989 231 T CB -0.612 68.235 68.868 -0.036 0.000 0.992 231 T HN 0.535 nan 8.240 nan 0.000 0.540 232 S N 0.626 116.322 115.700 -0.006 0.000 2.585 232 S HA 0.241 4.710 4.470 -0.001 0.000 0.273 232 S C 1.079 175.662 174.600 -0.028 0.000 1.339 232 S CA -0.509 57.687 58.200 -0.006 0.000 1.028 232 S CB 1.272 64.486 63.200 0.023 0.000 0.906 232 S HN 0.117 nan 8.310 nan 0.000 0.528 233 E N 1.190 121.365 120.200 -0.042 0.000 2.153 233 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 233 E C 2.125 178.670 176.600 -0.091 0.000 0.988 233 E CA 1.824 58.182 56.400 -0.069 0.000 0.811 233 E CB -0.313 29.344 29.700 -0.071 0.000 0.746 233 E HN 0.944 nan 8.360 nan 0.000 0.466 234 E N -0.043 120.105 120.200 -0.087 0.000 2.072 234 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 234 E C 1.222 177.804 176.600 -0.029 0.000 0.985 234 E CA 1.403 57.722 56.400 -0.136 0.000 0.801 234 E CB -0.264 29.336 29.700 -0.167 0.000 0.750 234 E HN 0.081 nan 8.360 nan 0.000 0.452 235 D N 1.173 121.591 120.400 0.031 0.000 2.144 235 D HA -0.124 4.515 4.640 -0.001 0.000 0.200 235 D C 1.781 178.056 176.300 -0.041 0.000 0.978 235 D CA 1.076 55.100 54.000 0.040 0.000 0.833 235 D CB -0.147 40.689 40.800 0.059 0.000 0.961 235 D HN 0.202 nan 8.370 nan 0.000 0.470 236 K N 0.458 120.815 120.400 -0.072 0.000 2.057 236 K HA -0.085 4.234 4.320 -0.001 0.000 0.207 236 K C 1.993 178.497 176.600 -0.160 0.000 1.049 236 K CA 1.157 57.373 56.287 -0.118 0.000 0.931 236 K CB -0.024 32.411 32.500 -0.108 0.000 0.714 236 K HN 0.032 nan 8.250 nan 0.000 0.440 237 A N 1.123 123.848 122.820 -0.158 0.000 1.883 237 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 237 A C 2.315 179.782 177.584 -0.196 0.000 1.186 237 A CA 1.994 53.913 52.037 -0.196 0.000 0.624 237 A CB -0.807 18.079 19.000 -0.190 0.000 0.822 237 A HN 0.474 nan 8.150 nan 0.000 0.444 238 A N -1.153 121.583 122.820 -0.141 0.000 1.933 238 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 238 A C 2.282 179.752 177.584 -0.191 0.000 1.175 238 A CA 1.700 53.655 52.037 -0.137 0.000 0.628 238 A CB -1.202 17.802 19.000 0.007 0.000 0.814 238 A HN 0.611 nan 8.150 nan 0.000 0.444 239 C N -1.164 118.019 119.300 -0.195 0.000 2.440 239 C HA 0.135 4.594 4.460 -0.001 0.000 0.278 239 C C 3.293 178.108 174.990 -0.293 0.000 1.295 239 C CA 0.561 59.417 59.018 -0.270 0.000 1.738 239 C CB -1.265 26.292 27.740 -0.305 0.000 1.987 239 C HN 0.708 nan 8.230 nan 0.000 0.492 240 A N 0.793 123.470 122.820 -0.239 0.000 1.902 240 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 240 A C 2.248 179.848 177.584 0.027 0.000 1.181 240 A CA 1.372 53.308 52.037 -0.168 0.000 0.623 240 A CB -0.494 18.332 19.000 -0.290 0.000 0.818 240 A HN 0.658 nan 8.150 nan 0.000 0.443 241 R N -1.025 119.454 120.500 -0.035 0.000 2.073 241 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 241 R C 2.319 178.479 176.300 -0.234 0.000 1.134 241 R CA 1.822 57.816 56.100 -0.178 0.000 0.952 241 R CB -0.893 29.093 30.300 -0.524 0.000 0.850 241 R HN 0.515 nan 8.270 nan 0.000 0.433 242 T N 1.514 115.916 114.554 -0.253 0.000 2.684 242 T HA -0.131 4.219 4.350 -0.001 0.000 0.267 242 T C 1.937 176.503 174.700 -0.224 0.000 1.036 242 T CA 1.353 63.303 62.100 -0.250 0.000 1.148 242 T CB -0.167 68.537 68.868 -0.274 0.000 0.863 242 T HN 0.147 nan 8.240 nan 0.000 0.436 243 I N 0.744 121.173 120.570 -0.236 0.000 2.202 243 I HA -0.137 4.032 4.170 -0.001 0.000 0.242 243 I C 2.669 178.794 176.117 0.013 0.000 1.091 243 I CA 1.008 62.185 61.300 -0.205 0.000 1.368 243 I CB -0.259 37.501 38.000 -0.399 0.000 1.058 243 I HN 0.153 nan 8.210 nan 0.000 0.410 244 S N 0.567 116.323 115.700 0.093 0.000 2.428 244 S HA -0.095 4.375 4.470 -0.001 0.000 0.230 244 S C 1.842 176.590 174.600 0.247 0.000 1.014 244 S CA 0.803 59.155 58.200 0.253 0.000 0.957 244 S CB -0.234 63.186 63.200 0.366 0.000 0.784 244 S HN 0.254 nan 8.310 nan 0.000 0.499 245 L N 0.966 122.253 121.223 0.108 0.000 2.201 245 L HA 0.003 4.342 4.340 -0.001 0.000 0.212 245 L C 1.813 178.942 176.870 0.432 0.000 1.105 245 L CA 1.783 56.692 54.840 0.115 0.000 0.775 245 L CB -0.517 41.473 42.059 -0.114 0.000 0.913 245 L HN 0.236 nan 8.230 nan 0.000 0.440 246 H N -1.664 117.506 119.070 0.166 0.000 2.333 246 H HA -0.026 4.530 4.556 -0.001 0.000 0.302 246 H C 2.272 177.876 175.328 0.460 0.000 1.075 246 H CA 1.775 57.936 56.048 0.187 0.000 1.348 246 H CB 0.106 29.773 29.762 -0.159 0.000 1.393 246 H HN 0.511 nan 8.280 nan 0.000 0.509 247 S N -0.809 115.208 115.700 0.528 0.000 2.738 247 S HA -0.020 4.449 4.470 -0.001 0.000 0.216 247 S C 1.651 176.559 174.600 0.513 0.000 0.968 247 S CA 0.292 58.794 58.200 0.503 0.000 0.879 247 S CB -0.040 63.437 63.200 0.461 0.000 0.837 247 S HN 0.202 nan 8.310 nan 0.000 0.622 248 D N 0.688 121.394 120.400 0.512 0.000 2.149 248 D HA -0.109 4.530 4.640 -0.001 0.000 0.198 248 D C 1.368 177.868 176.300 0.333 0.000 0.990 248 D CA 0.944 55.232 54.000 0.479 0.000 0.839 248 D CB -0.387 40.710 40.800 0.496 0.000 0.948 248 D HN 0.522 nan 8.370 nan 0.000 0.460 249 W N 0.115 121.498 121.300 0.138 0.000 2.421 249 W HA -0.138 4.521 4.660 -0.001 0.000 0.270 249 W C 1.570 177.898 176.519 -0.317 0.000 1.233 249 W CA 0.992 58.308 57.345 -0.049 0.000 1.226 249 W CB -0.291 29.089 29.460 -0.133 0.000 1.121 249 W HN -0.082 nan 8.180 nan 0.000 0.579 250 F N -2.083 118.003 119.950 0.227 0.000 2.553 250 F HA 0.129 4.655 4.527 -0.001 0.000 0.282 250 F C 1.950 177.677 175.800 -0.121 0.000 1.089 250 F CA 0.580 58.587 58.000 0.013 0.000 1.411 250 F CB -0.794 38.255 39.000 0.083 0.000 1.125 250 F HN -0.333 nan 8.300 nan 0.000 0.610 251 L N -0.317 120.970 121.223 0.107 0.000 2.209 251 L HA -0.082 4.257 4.340 -0.001 0.000 0.207 251 L C 2.407 179.142 176.870 -0.224 0.000 1.094 251 L CA 0.956 55.737 54.840 -0.097 0.000 0.790 251 L CB -0.458 41.511 42.059 -0.149 0.000 0.932 251 L HN 0.213 nan 8.230 nan 0.000 0.447 252 Q N 0.380 120.157 119.800 -0.037 0.000 2.079 252 Q HA -0.145 4.194 4.340 -0.001 0.000 0.200 252 Q C -0.546 175.381 176.000 -0.121 0.000 0.974 252 Q CA 1.310 57.144 55.803 0.052 0.000 0.840 252 Q CB -0.448 28.381 28.738 0.152 0.000 0.898 252 Q HN 0.275 nan 8.270 nan 0.000 0.430 253 P HA -0.184 nan 4.420 nan 0.000 0.215 253 P C 0.957 178.104 177.300 -0.255 0.000 1.157 253 P CA 1.337 64.191 63.100 -0.410 0.000 0.874 253 P CB -0.042 31.235 31.700 -0.706 0.000 0.790 254 I N -3.096 117.311 120.570 -0.271 0.000 2.252 254 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 254 I C 2.056 177.947 176.117 -0.378 0.000 1.102 254 I CA 1.618 62.724 61.300 -0.325 0.000 1.385 254 I CB -0.417 37.317 38.000 -0.443 0.000 1.064 254 I HN -0.044 nan 8.210 nan 0.000 0.414 255 Y N 0.021 120.224 120.300 -0.161 0.000 2.389 255 Y HA 0.019 4.568 4.550 -0.001 0.000 0.292 255 Y C 2.169 178.067 175.900 -0.003 0.000 1.117 255 Y CA 0.699 58.745 58.100 -0.089 0.000 1.195 255 Y CB 0.128 38.487 38.460 -0.169 0.000 1.076 255 Y HN 0.119 nan 8.280 nan 0.000 0.548 256 Q N -1.595 118.286 119.800 0.135 0.000 2.185 256 Q HA 0.275 4.614 4.340 -0.001 0.000 0.234 256 Q C 0.998 177.024 176.000 0.044 0.000 0.819 256 Q CA 0.440 56.318 55.803 0.124 0.000 0.961 256 Q CB 1.462 30.311 28.738 0.186 0.000 1.140 256 Q HN 0.444 nan 8.270 nan 0.000 0.492 257 G N 1.722 110.512 108.800 -0.017 0.000 2.136 257 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.242 257 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.242 257 G C 0.028 174.894 174.900 -0.056 0.000 0.989 257 G CA 0.395 45.469 45.100 -0.042 0.000 0.682 257 G HN 0.435 nan 8.290 nan 0.000 0.522 258 S N -1.559 114.087 115.700 -0.089 0.000 2.565 258 S HA 0.694 5.163 4.470 -0.001 0.000 0.269 258 S C -0.651 173.851 174.600 -0.164 0.000 1.153 258 S CA -1.160 56.997 58.200 -0.072 0.000 0.835 258 S CB 1.571 64.785 63.200 0.023 0.000 1.122 258 S HN 0.570 nan 8.310 nan 0.000 0.462 259 Y N 1.200 121.409 120.300 -0.151 0.000 2.326 259 Y HA 0.391 4.941 4.550 -0.001 0.000 0.333 259 Y C -2.240 173.616 175.900 -0.074 0.000 1.240 259 Y CA -1.435 56.507 58.100 -0.264 0.000 1.365 259 Y CB 0.304 38.523 38.460 -0.403 0.000 1.289 259 Y HN 0.427 nan 8.280 nan 0.000 0.548 260 P HA -0.062 nan 4.420 nan 0.000 0.261 260 P C 0.014 177.420 177.300 0.176 0.000 1.203 260 P CA 0.254 63.483 63.100 0.214 0.000 0.767 260 P CB 0.768 32.604 31.700 0.227 0.000 0.785 261 Q N 5.237 125.169 119.800 0.220 0.000 2.050 261 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 261 Q C 0.413 176.518 176.000 0.176 0.000 0.980 261 Q CA 1.236 57.147 55.803 0.180 0.000 0.840 261 Q CB -0.790 28.047 28.738 0.165 0.000 0.898 261 Q HN 0.503 nan 8.270 nan 0.000 0.424 262 F N -0.379 119.612 119.950 0.069 0.000 2.563 262 F HA 0.292 4.818 4.527 -0.001 0.000 0.363 262 F C 0.703 176.518 175.800 0.025 0.000 1.123 262 F CA -0.017 58.005 58.000 0.038 0.000 1.307 262 F CB 0.400 39.397 39.000 -0.004 0.000 1.115 262 F HN 0.225 nan 8.300 nan 0.000 0.592 263 L N 1.118 122.022 121.223 -0.531 0.000 2.213 263 L HA -0.352 3.987 4.340 -0.001 0.000 0.474 263 L C 1.703 178.394 176.870 -0.298 0.000 0.889 263 L CA 0.922 55.333 54.840 -0.715 0.000 3.341 263 L CB -1.804 39.764 42.059 -0.818 0.000 0.678 263 L HN 0.583 nan 8.230 nan 0.000 0.808 264 V N 0.745 120.679 119.914 0.033 0.000 2.255 264 V HA -0.301 3.819 4.120 -0.001 0.000 0.247 264 V C 2.033 178.196 176.094 0.114 0.000 1.051 264 V CA 2.696 65.096 62.300 0.167 0.000 1.018 264 V CB -0.499 31.409 31.823 0.141 0.000 0.641 264 V HN 0.470 nan 8.190 nan 0.000 0.445 265 D N -1.267 119.185 120.400 0.085 0.000 2.117 265 D HA -0.201 4.438 4.640 -0.001 0.000 0.197 265 D C 1.832 178.187 176.300 0.091 0.000 0.987 265 D CA 1.192 55.247 54.000 0.092 0.000 0.829 265 D CB -0.358 40.510 40.800 0.113 0.000 0.961 265 D HN 0.637 nan 8.370 nan 0.000 0.460 266 W N 0.628 121.824 121.300 -0.173 0.000 2.338 266 W HA -0.237 4.423 4.660 -0.000 0.000 0.304 266 W C 1.451 177.900 176.519 -0.116 0.000 1.212 266 W CA 0.876 58.085 57.345 -0.227 0.000 1.264 266 W CB -0.310 28.867 29.460 -0.472 0.000 1.142 266 W HN -0.084 nan 8.180 nan 0.000 0.512 267 F N 0.715 120.758 119.950 0.155 0.000 2.367 267 F HA 0.027 4.554 4.527 -0.001 0.000 0.298 267 F C 2.642 178.432 175.800 -0.016 0.000 1.094 267 F CA 1.247 59.283 58.000 0.060 0.000 1.409 267 F CB -1.569 37.478 39.000 0.079 0.000 1.064 267 F HN -0.120 nan 8.300 nan 0.000 0.528 268 A N 0.007 122.925 122.820 0.163 0.000 1.930 268 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 268 A C 2.151 179.739 177.584 0.005 0.000 1.175 268 A CA 1.339 53.419 52.037 0.071 0.000 0.627 268 A CB -0.451 18.584 19.000 0.058 0.000 0.815 268 A HN 0.212 nan 8.150 nan 0.000 0.443 269 E N 0.363 120.534 120.200 -0.049 0.000 2.153 269 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 269 E C 1.552 178.080 176.600 -0.120 0.000 0.988 269 E CA 1.145 57.473 56.400 -0.120 0.000 0.811 269 E CB -0.390 29.164 29.700 -0.243 0.000 0.746 269 E HN 0.793 nan 8.360 nan 0.000 0.466 270 Q N -0.534 119.212 119.800 -0.089 0.000 2.320 270 Q HA 0.190 4.530 4.340 -0.001 0.000 0.201 270 Q C 0.590 176.578 176.000 -0.019 0.000 0.910 270 Q CA 0.354 56.128 55.803 -0.048 0.000 0.946 270 Q CB 0.594 29.340 28.738 0.014 0.000 1.062 270 Q HN 0.363 nan 8.270 nan 0.000 0.503 271 G N 0.638 109.430 108.800 -0.013 0.000 2.143 271 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.248 271 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.248 271 G C -0.009 174.881 174.900 -0.017 0.000 0.991 271 G CA 0.166 45.255 45.100 -0.017 0.000 0.689 271 G HN 0.484 nan 8.290 nan 0.000 0.522 272 A N -0.085 122.737 122.820 0.004 0.000 2.342 272 A HA 0.967 5.287 4.320 -0.001 0.000 0.323 272 A C 0.253 177.845 177.584 0.013 0.000 1.125 272 A CA 0.506 52.528 52.037 -0.025 0.000 0.785 272 A CB 1.427 20.373 19.000 -0.089 0.000 1.221 272 A HN 1.634 nan 8.150 nan 0.000 0.463 273 T N -0.896 113.643 114.554 -0.025 0.000 2.893 273 T HA 0.594 4.944 4.350 -0.001 0.000 0.291 273 T C -0.403 174.249 174.700 -0.080 0.000 1.028 273 T CA -0.691 61.395 62.100 -0.024 0.000 0.995 273 T CB 1.158 70.009 68.868 -0.028 0.000 1.051 273 T HN 0.591 nan 8.240 nan 0.000 0.470 274 V N 4.227 124.066 119.914 -0.124 0.000 2.479 274 V HA 0.245 4.364 4.120 -0.001 0.000 0.281 274 V C -1.506 174.413 176.094 -0.292 0.000 1.031 274 V CA -1.332 60.806 62.300 -0.270 0.000 1.038 274 V CB 0.188 31.703 31.823 -0.513 0.000 0.981 274 V HN 0.816 nan 8.190 nan 0.000 0.478 275 P HA 0.205 nan 4.420 nan 0.000 0.231 275 P C -0.104 177.051 177.300 -0.242 0.000 1.756 275 P CA 0.050 63.048 63.100 -0.171 0.000 0.990 275 P CB -0.191 31.494 31.700 -0.024 0.000 1.973 276 I N 1.217 121.605 120.570 -0.303 0.000 2.452 276 I HA 0.079 4.249 4.170 -0.001 0.000 0.287 276 I C 1.000 177.128 176.117 0.018 0.000 1.079 276 I CA 0.041 61.226 61.300 -0.191 0.000 1.387 276 I CB 0.353 38.281 38.000 -0.119 0.000 1.404 276 I HN 0.092 nan 8.210 nan 0.000 0.522 277 Q N 4.415 124.294 119.800 0.131 0.000 2.248 277 Q HA 0.263 4.603 4.340 -0.001 0.000 0.263 277 Q C -0.900 175.154 176.000 0.090 0.000 1.007 277 Q CA -1.107 54.756 55.803 0.101 0.000 0.877 277 Q CB 1.648 30.455 28.738 0.115 0.000 1.315 277 Q HN 0.440 nan 8.270 nan 0.000 0.454 278 D N 0.444 120.880 120.400 0.061 0.000 2.583 278 D HA 0.061 4.700 4.640 -0.001 0.000 0.232 278 D C 1.055 177.387 176.300 0.055 0.000 1.128 278 D CA 1.832 55.862 54.000 0.050 0.000 0.859 278 D CB 0.631 41.453 40.800 0.036 0.000 1.169 278 D HN 0.850 nan 8.370 nan 0.000 0.481 279 G N 3.037 111.867 108.800 0.050 0.000 2.268 279 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.240 279 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.240 279 G C 1.073 176.006 174.900 0.054 0.000 1.010 279 G CA 0.404 45.530 45.100 0.044 0.000 0.618 279 G HN 0.490 nan 8.290 nan 0.000 0.516 280 D N 0.341 120.793 120.400 0.087 0.000 2.104 280 D HA -0.049 4.590 4.640 -0.001 0.000 0.194 280 D C 2.643 178.989 176.300 0.077 0.000 0.994 280 D CA 1.536 55.602 54.000 0.111 0.000 0.830 280 D CB -0.177 40.775 40.800 0.253 0.000 0.959 280 D HN 0.353 nan 8.370 nan 0.000 0.452 281 M N 0.739 120.387 119.600 0.080 0.000 2.229 281 M HA -0.080 4.399 4.480 -0.001 0.000 0.264 281 M C 1.352 177.652 176.300 0.001 0.000 1.063 281 M CA 1.019 56.338 55.300 0.031 0.000 1.114 281 M CB -0.780 31.838 32.600 0.030 0.000 1.387 281 M HN -0.034 nan 8.290 nan 0.000 0.420 282 D N 0.504 120.912 120.400 0.013 0.000 2.117 282 D HA -0.065 4.574 4.640 -0.001 0.000 0.197 282 D C 2.205 178.503 176.300 -0.003 0.000 0.987 282 D CA 1.093 55.095 54.000 0.004 0.000 0.829 282 D CB -0.193 40.614 40.800 0.011 0.000 0.961 282 D HN 0.343 nan 8.370 nan 0.000 0.460 283 I N 0.852 121.425 120.570 0.004 0.000 2.163 283 I HA -0.258 3.912 4.170 -0.001 0.000 0.243 283 I C 2.356 178.466 176.117 -0.012 0.000 1.085 283 I CA 0.952 62.251 61.300 -0.001 0.000 1.347 283 I CB -0.194 37.812 38.000 0.009 0.000 1.044 283 I HN -0.048 nan 8.210 nan 0.000 0.408 284 I N 0.544 121.103 120.570 -0.018 0.000 2.493 284 I HA -0.161 4.008 4.170 -0.001 0.000 0.254 284 I C 2.221 178.315 176.117 -0.040 0.000 1.160 284 I CA 1.218 62.505 61.300 -0.021 0.000 1.445 284 I CB -0.583 37.366 38.000 -0.084 0.000 1.086 284 I HN 0.246 nan 8.210 nan 0.000 0.433 285 G N 0.315 109.083 108.800 -0.054 0.000 3.124 285 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.212 285 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.212 285 G C 0.423 175.286 174.900 -0.062 0.000 1.181 285 G CA -0.242 44.815 45.100 -0.073 0.000 0.803 285 G HN 0.209 nan 8.290 nan 0.000 0.529 286 E N 1.719 121.891 120.200 -0.047 0.000 2.558 286 E HA 0.128 4.477 4.350 -0.001 0.000 0.255 286 E C -2.055 174.509 176.600 -0.061 0.000 0.968 286 E CA -1.403 54.967 56.400 -0.049 0.000 0.939 286 E CB 0.414 30.073 29.700 -0.068 0.000 0.921 286 E HN 0.073 nan 8.360 nan 0.000 0.477 287 P HA 0.059 nan 4.420 nan 0.000 0.265 287 P C -0.703 176.577 177.300 -0.032 0.000 1.193 287 P CA 0.386 63.467 63.100 -0.032 0.000 0.765 287 P CB 0.252 31.956 31.700 0.006 0.000 0.823 288 I N -0.967 119.586 120.570 -0.029 0.000 2.957 288 I HA 0.482 4.652 4.170 -0.001 0.000 0.310 288 I C 0.227 176.387 176.117 0.071 0.000 1.063 288 I CA -0.817 60.487 61.300 0.006 0.000 1.033 288 I CB 2.148 40.164 38.000 0.028 0.000 1.230 288 I HN 0.045 nan 8.210 nan 0.000 0.447 289 D N 2.584 123.027 120.400 0.072 0.000 2.271 289 D HA 0.113 4.752 4.640 -0.001 0.000 0.206 289 D C 0.532 176.939 176.300 0.178 0.000 0.967 289 D CA 1.267 55.333 54.000 0.110 0.000 0.867 289 D CB 0.512 41.361 40.800 0.081 0.000 0.960 289 D HN 0.594 nan 8.370 nan 0.000 0.509 290 M N -0.177 119.547 119.600 0.206 0.000 3.012 290 M HA 0.371 4.850 4.480 -0.001 0.000 0.272 290 M C -1.960 174.504 176.300 0.273 0.000 1.187 290 M CA -0.989 54.481 55.300 0.283 0.000 0.813 290 M CB 2.039 34.891 32.600 0.420 0.000 1.626 290 M HN -0.144 nan 8.290 nan 0.000 0.507 291 I N -0.818 119.928 120.570 0.294 0.000 2.785 291 I HA 0.943 5.112 4.170 -0.001 0.000 0.302 291 I C -0.069 176.213 176.117 0.274 0.000 1.069 291 I CA -0.870 60.582 61.300 0.253 0.000 1.045 291 I CB 2.339 40.476 38.000 0.228 0.000 1.236 291 I HN 0.819 nan 8.210 nan 0.000 0.429 292 G N 4.739 113.668 108.800 0.216 0.000 2.367 292 G HA2 0.622 4.582 3.960 -0.001 0.000 0.314 292 G HA3 0.622 4.582 3.960 -0.001 0.000 0.314 292 G C -0.788 174.194 174.900 0.137 0.000 1.130 292 G CA -0.445 44.756 45.100 0.168 0.000 0.864 292 G HN 0.397 nan 8.290 nan 0.000 0.486 293 I N 1.923 122.566 120.570 0.122 0.000 2.406 293 I HA 0.314 4.483 4.170 -0.001 0.000 0.290 293 I C -0.870 175.299 176.117 0.087 0.000 0.999 293 I CA -1.626 59.746 61.300 0.121 0.000 1.124 293 I CB 1.592 39.669 38.000 0.128 0.000 1.289 293 I HN 0.282 nan 8.210 nan 0.000 0.441 294 N N 6.495 125.238 118.700 0.072 0.000 2.424 294 N HA 0.363 5.102 4.740 -0.001 0.000 0.271 294 N C -1.253 174.247 175.510 -0.018 0.000 0.985 294 N CA -0.305 52.733 53.050 -0.020 0.000 0.921 294 N CB 1.490 39.952 38.487 -0.043 0.000 1.149 294 N HN 0.430 nan 8.380 nan 0.000 0.492 295 Y N 2.037 122.194 120.300 -0.238 0.000 2.457 295 Y HA 0.370 4.920 4.550 -0.001 0.000 0.343 295 Y C -0.858 174.851 175.900 -0.318 0.000 0.994 295 Y CA -0.564 57.442 58.100 -0.157 0.000 1.031 295 Y CB 0.906 39.375 38.460 0.015 0.000 1.246 295 Y HN 0.511 nan 8.280 nan 0.000 0.449 296 Y N 1.512 121.361 120.300 -0.752 0.000 2.723 296 Y HA 0.427 4.977 4.550 -0.001 0.000 0.272 296 Y C 0.800 176.416 175.900 -0.474 0.000 1.142 296 Y CA 0.384 58.271 58.100 -0.354 0.000 1.217 296 Y CB 0.855 39.246 38.460 -0.114 0.000 1.391 296 Y HN 0.508 nan 8.280 nan 0.000 0.479 297 S N -0.540 114.758 115.700 -0.671 0.000 2.656 297 S HA 0.724 5.194 4.470 -0.001 0.000 0.273 297 S C -1.579 173.002 174.600 -0.033 0.000 1.168 297 S CA -0.622 57.496 58.200 -0.138 0.000 0.817 297 S CB 1.413 64.572 63.200 -0.068 0.000 1.146 297 S HN 0.074 nan 8.310 nan 0.000 0.475 298 M N 2.058 121.748 119.600 0.150 0.000 2.520 298 M HA 0.550 5.029 4.480 -0.001 0.000 0.283 298 M C -1.554 174.809 176.300 0.105 0.000 1.237 298 M CA -0.394 55.044 55.300 0.230 0.000 0.885 298 M CB 2.159 34.974 32.600 0.358 0.000 1.727 298 M HN 0.856 nan 8.290 nan 0.000 0.468 299 S N 1.425 117.151 115.700 0.044 0.000 2.588 299 S HA 0.813 5.282 4.470 -0.001 0.000 0.275 299 S C -1.431 173.161 174.600 -0.015 0.000 1.130 299 S CA -0.775 57.427 58.200 0.002 0.000 0.855 299 S CB 2.023 65.189 63.200 -0.057 0.000 1.116 299 S HN 0.455 nan 8.310 nan 0.000 0.472 300 V N 2.536 122.458 119.914 0.013 0.000 2.370 300 V HA 0.553 4.672 4.120 -0.001 0.000 0.283 300 V C -0.747 175.356 176.094 0.014 0.000 1.023 300 V CA -0.559 61.760 62.300 0.032 0.000 0.857 300 V CB 0.803 32.697 31.823 0.118 0.000 0.985 300 V HN 0.893 nan 8.190 nan 0.000 0.443 301 N N 3.445 122.135 118.700 -0.017 0.000 2.292 301 N HA 0.802 5.542 4.740 -0.001 0.000 0.303 301 N C -0.630 174.879 175.510 -0.002 0.000 1.140 301 N CA -0.940 52.083 53.050 -0.045 0.000 0.788 301 N CB 2.135 40.560 38.487 -0.103 0.000 1.361 301 N HN 0.789 nan 8.380 nan 0.000 0.489 302 R N -0.252 120.234 120.500 -0.024 0.000 2.837 302 R HA 0.528 4.867 4.340 -0.001 0.000 0.271 302 R C -1.156 175.155 176.300 0.020 0.000 0.993 302 R CA -0.808 55.304 56.100 0.020 0.000 0.931 302 R CB 0.802 31.101 30.300 -0.002 0.000 1.206 302 R HN 0.337 nan 8.270 nan 0.000 0.474 303 F N 2.637 122.564 119.950 -0.040 0.000 2.578 303 F HA 0.240 4.767 4.527 -0.001 0.000 0.381 303 F C -0.639 175.153 175.800 -0.014 0.000 1.069 303 F CA 0.214 58.197 58.000 -0.029 0.000 1.231 303 F CB 0.480 39.475 39.000 -0.009 0.000 1.086 303 F HN 0.674 nan 8.300 nan 0.000 0.564 304 N N 7.690 125.870 118.700 -0.866 0.000 2.519 304 N HA 0.326 5.065 4.740 -0.001 0.000 0.291 304 N C -2.517 172.557 175.510 -0.727 0.000 1.107 304 N CA -1.962 50.613 53.050 -0.791 0.000 0.904 304 N CB 2.331 40.611 38.487 -0.344 0.000 1.500 304 N HN 0.146 nan 8.380 nan 0.000 0.510 305 P HA -0.028 nan 4.420 nan 0.000 0.221 305 P C 0.083 177.331 177.300 -0.087 0.000 1.145 305 P CA 1.294 64.254 63.100 -0.233 0.000 0.795 305 P CB 0.433 32.079 31.700 -0.089 0.000 0.775 306 E N -1.201 118.926 120.200 -0.122 0.000 2.474 306 E HA 0.218 4.567 4.350 -0.001 0.000 0.195 306 E C 0.552 177.132 176.600 -0.034 0.000 1.039 306 E CA -0.243 56.126 56.400 -0.051 0.000 0.881 306 E CB 0.136 29.804 29.700 -0.052 0.000 0.970 306 E HN 0.073 nan 8.360 nan 0.000 0.486 307 A N 1.701 124.484 122.820 -0.061 0.000 3.126 307 A HA 0.525 4.845 4.320 -0.001 0.000 0.268 307 A C 0.794 178.389 177.584 0.019 0.000 1.605 307 A CA 0.402 52.417 52.037 -0.036 0.000 1.305 307 A CB -0.818 18.130 19.000 -0.086 0.000 1.160 307 A HN 0.217 nan 8.150 nan 0.000 0.609 308 G N 0.114 108.959 108.800 0.074 0.000 2.750 308 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.228 308 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.228 308 G C 0.340 175.376 174.900 0.226 0.000 1.367 308 G CA 0.142 45.336 45.100 0.157 0.000 0.871 308 G HN 1.637 nan 8.290 nan 0.000 0.560 309 F N -1.786 118.257 119.950 0.155 0.000 2.604 309 F HA 0.437 4.963 4.527 -0.001 0.000 0.298 309 F C 1.880 177.946 175.800 0.444 0.000 1.131 309 F CA 1.059 59.207 58.000 0.246 0.000 1.457 309 F CB -0.163 38.958 39.000 0.202 0.000 1.095 309 F HN 0.274 nan 8.300 nan 0.000 0.574 310 L N 0.747 121.834 121.223 -0.225 0.000 2.640 310 L HA 0.234 4.574 4.340 -0.001 0.000 0.230 310 L C 0.668 177.518 176.870 -0.033 0.000 1.123 310 L CA 0.103 54.776 54.840 -0.280 0.000 0.900 310 L CB -1.245 40.453 42.059 -0.603 0.000 1.146 310 L HN 0.275 nan 8.230 nan 0.000 0.484 311 Q N -0.074 119.817 119.800 0.152 0.000 2.423 311 Q HA -0.227 4.112 4.340 -0.001 0.000 0.332 311 Q C 0.136 176.152 176.000 0.026 0.000 1.355 311 Q CA 0.774 56.664 55.803 0.145 0.000 0.947 311 Q CB -1.640 27.370 28.738 0.454 0.000 1.189 311 Q HN 0.297 nan 8.270 nan 0.000 0.418 312 S N 0.083 115.743 115.700 -0.067 0.000 2.779 312 S HA 0.323 4.793 4.470 -0.001 0.000 0.293 312 S C -0.995 173.546 174.600 -0.099 0.000 1.150 312 S CA -0.731 57.414 58.200 -0.091 0.000 1.057 312 S CB 1.424 64.533 63.200 -0.151 0.000 1.021 312 S HN 0.362 nan 8.310 nan 0.000 0.485 313 E N 3.357 123.496 120.200 -0.102 0.000 2.197 313 E HA 0.246 4.596 4.350 -0.001 0.000 0.281 313 E C -0.517 176.029 176.600 -0.091 0.000 0.995 313 E CA -0.411 55.929 56.400 -0.099 0.000 0.808 313 E CB 0.911 30.535 29.700 -0.125 0.000 1.093 313 E HN 0.715 nan 8.360 nan 0.000 0.394 314 E N 4.430 124.586 120.200 -0.074 0.000 2.227 314 E HA 0.205 4.554 4.350 -0.001 0.000 0.282 314 E C -0.824 175.738 176.600 -0.063 0.000 1.015 314 E CA -0.656 55.707 56.400 -0.062 0.000 0.823 314 E CB 0.777 30.449 29.700 -0.046 0.000 1.081 314 E HN 0.446 nan 8.360 nan 0.000 0.396 315 I N 4.212 124.744 120.570 -0.063 0.000 2.342 315 I HA 0.068 4.238 4.170 -0.001 0.000 0.291 315 I C 0.609 176.718 176.117 -0.013 0.000 1.010 315 I CA -0.083 61.168 61.300 -0.081 0.000 1.308 315 I CB 1.025 38.933 38.000 -0.154 0.000 1.400 315 I HN 0.504 nan 8.210 nan 0.000 0.488 316 N N 6.511 125.204 118.700 -0.011 0.000 2.400 316 N HA 0.045 4.785 4.740 -0.001 0.000 0.267 316 N C 0.671 176.204 175.510 0.038 0.000 1.208 316 N CA -0.365 52.699 53.050 0.022 0.000 0.951 316 N CB 0.477 38.976 38.487 0.019 0.000 1.227 316 N HN 0.562 nan 8.380 nan 0.000 0.488 317 M N 2.437 122.075 119.600 0.063 0.000 2.561 317 M HA 0.107 4.586 4.480 -0.001 0.000 0.238 317 M C 1.429 177.772 176.300 0.072 0.000 1.131 317 M CA 0.345 55.696 55.300 0.085 0.000 1.046 317 M CB -0.687 31.973 32.600 0.101 0.000 1.532 317 M HN 0.836 nan 8.290 nan 0.000 0.497 318 G N 0.947 109.784 108.800 0.061 0.000 2.176 318 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.253 318 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.253 318 G C 0.248 175.183 174.900 0.059 0.000 0.979 318 G CA -0.265 44.867 45.100 0.054 0.000 0.641 318 G HN 0.417 nan 8.290 nan 0.000 0.530 319 L N 1.660 122.925 121.223 0.071 0.000 2.483 319 L HA 0.231 4.570 4.340 -0.001 0.000 0.276 319 L C -0.986 175.931 176.870 0.077 0.000 1.213 319 L CA -1.247 53.640 54.840 0.079 0.000 0.843 319 L CB -0.101 42.017 42.059 0.098 0.000 1.107 319 L HN 0.024 nan 8.230 nan 0.000 0.487 320 P HA 0.117 nan 4.420 nan 0.000 0.269 320 P C -0.779 176.577 177.300 0.092 0.000 1.215 320 P CA -0.137 63.006 63.100 0.071 0.000 0.780 320 P CB 0.757 32.496 31.700 0.065 0.000 0.898 321 V N -1.909 118.049 119.914 0.073 0.000 3.001 321 V HA 0.712 4.831 4.120 -0.001 0.000 0.314 321 V C 0.354 176.465 176.094 0.028 0.000 1.099 321 V CA -0.767 61.583 62.300 0.083 0.000 0.989 321 V CB 1.205 33.075 31.823 0.077 0.000 1.040 321 V HN 0.726 nan 8.190 nan 0.000 0.434 322 T N -0.969 113.585 114.554 0.001 0.000 2.689 322 T HA 0.185 4.534 4.350 -0.001 0.000 0.308 322 T C 0.516 175.096 174.700 -0.201 0.000 1.021 322 T CA 0.509 62.533 62.100 -0.127 0.000 0.973 322 T CB 0.206 68.926 68.868 -0.246 0.000 1.113 322 T HN 0.750 nan 8.240 nan 0.000 0.522 323 D N -0.585 119.648 120.400 -0.279 0.000 2.363 323 D HA 0.100 4.740 4.640 -0.001 0.000 0.220 323 D C 1.372 177.475 176.300 -0.330 0.000 0.994 323 D CA 0.297 54.142 54.000 -0.258 0.000 0.890 323 D CB -0.177 40.483 40.800 -0.233 0.000 0.906 323 D HN 0.564 nan 8.370 nan 0.000 0.530 324 I N -0.968 119.297 120.570 -0.508 0.000 3.860 324 I HA 0.124 4.294 4.170 -0.001 0.000 0.319 324 I C 0.977 176.824 176.117 -0.450 0.000 1.279 324 I CA 0.396 61.351 61.300 -0.576 0.000 1.220 324 I CB 0.377 37.787 38.000 -0.983 0.000 1.027 324 I HN 0.095 nan 8.210 nan 0.000 0.428 325 G N 0.112 108.730 108.800 -0.303 0.000 2.148 325 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.203 325 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.203 325 G C -0.441 174.579 174.900 0.199 0.000 0.993 325 G CA -0.470 44.611 45.100 -0.033 0.000 0.661 325 G HN 0.187 nan 8.290 nan 0.000 0.518 326 W N 1.397 122.697 121.300 -0.000 0.000 2.390 326 W HA 0.564 5.223 4.660 -0.001 0.000 0.312 326 W C -1.894 174.667 176.519 0.069 0.000 1.123 326 W CA -3.376 53.989 57.345 0.033 0.000 1.202 326 W CB 0.508 29.985 29.460 0.027 0.000 1.251 326 W HN 0.014 nan 8.180 nan 0.000 0.511 327 P HA 0.100 nan 4.420 nan 0.000 0.275 327 P C -0.512 176.971 177.300 0.304 0.000 1.228 327 P CA -0.081 63.162 63.100 0.238 0.000 0.786 327 P CB 1.741 33.548 31.700 0.179 0.000 0.927 328 V N 0.936 121.029 119.914 0.298 0.000 2.350 328 V HA 0.476 4.596 4.120 -0.001 0.000 0.276 328 V C -0.381 175.871 176.094 0.263 0.000 1.028 328 V CA -0.317 62.209 62.300 0.377 0.000 0.860 328 V CB 0.621 32.731 31.823 0.479 0.000 0.990 328 V HN 0.631 nan 8.190 nan 0.000 0.453 329 E N 3.821 124.193 120.200 0.287 0.000 2.642 329 E HA 0.276 4.626 4.350 -0.001 0.000 0.284 329 E C 0.759 177.471 176.600 0.187 0.000 1.039 329 E CA 0.373 56.888 56.400 0.191 0.000 0.777 329 E CB 1.503 31.320 29.700 0.195 0.000 1.473 329 E HN 0.998 nan 8.360 nan 0.000 0.388 330 S N 3.638 119.308 115.700 -0.050 0.000 2.481 330 S HA -0.194 4.275 4.470 -0.001 0.000 0.231 330 S C 1.810 176.316 174.600 -0.157 0.000 0.996 330 S CA 0.678 58.675 58.200 -0.339 0.000 0.942 330 S CB -0.246 62.432 63.200 -0.870 0.000 0.768 330 S HN 0.643 nan 8.310 nan 0.000 0.520 331 R N 1.386 121.851 120.500 -0.057 0.000 2.159 331 R HA 0.013 4.352 4.340 -0.001 0.000 0.237 331 R C 2.269 178.552 176.300 -0.029 0.000 1.131 331 R CA 1.436 57.525 56.100 -0.019 0.000 0.982 331 R CB -1.506 28.810 30.300 0.027 0.000 0.868 331 R HN 0.425 nan 8.270 nan 0.000 0.453 332 G N 1.793 110.611 108.800 0.029 0.000 2.450 332 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.220 332 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.220 332 G C 1.439 176.039 174.900 -0.501 0.000 1.130 332 G CA 0.551 45.635 45.100 -0.026 0.000 0.760 332 G HN 0.256 nan 8.290 nan 0.000 0.557 333 L N -1.054 119.730 121.223 -0.732 0.000 2.044 333 L HA -0.017 4.323 4.340 -0.001 0.000 0.205 333 L C 2.561 179.204 176.870 -0.377 0.000 1.075 333 L CA 1.466 55.799 54.840 -0.846 0.000 0.747 333 L CB -0.336 41.366 42.059 -0.595 0.000 0.903 333 L HN 0.360 nan 8.230 nan 0.000 0.435 334 Y N 1.060 121.165 120.300 -0.326 0.000 2.128 334 Y HA -0.296 4.253 4.550 -0.001 0.000 0.284 334 Y C 2.589 178.356 175.900 -0.222 0.000 1.154 334 Y CA 1.852 59.841 58.100 -0.185 0.000 1.149 334 Y CB -0.095 38.294 38.460 -0.117 0.000 0.976 334 Y HN 0.200 nan 8.280 nan 0.000 0.505 335 E N -0.378 119.567 120.200 -0.425 0.000 2.031 335 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 335 E C 2.445 178.413 176.600 -1.053 0.000 0.994 335 E CA 1.462 57.406 56.400 -0.759 0.000 0.800 335 E CB -1.026 28.074 29.700 -1.000 0.000 0.752 335 E HN 0.439 nan 8.360 nan 0.000 0.447 336 V N 1.088 120.333 119.914 -1.116 0.000 2.548 336 V HA -0.163 3.956 4.120 -0.001 0.000 0.249 336 V C 2.323 178.250 176.094 -0.278 0.000 1.055 336 V CA 0.967 62.825 62.300 -0.737 0.000 1.065 336 V CB -0.265 31.352 31.823 -0.342 0.000 0.681 336 V HN 0.172 nan 8.190 nan 0.000 0.462 337 L N -0.684 120.358 121.223 -0.302 0.000 2.046 337 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 337 L C 2.445 179.135 176.870 -0.301 0.000 1.077 337 L CA 2.114 56.812 54.840 -0.235 0.000 0.747 337 L CB -0.685 41.227 42.059 -0.245 0.000 0.896 337 L HN 0.419 nan 8.230 nan 0.000 0.432 338 H N -2.235 116.618 119.070 -0.362 0.000 2.389 338 H HA -0.208 4.347 4.556 -0.001 0.000 0.299 338 H C 1.914 177.120 175.328 -0.203 0.000 1.081 338 H CA 1.817 57.671 56.048 -0.323 0.000 1.345 338 H CB -0.043 29.451 29.762 -0.448 0.000 1.393 338 H HN 0.259 nan 8.280 nan 0.000 0.520 339 Y N 1.033 121.212 120.300 -0.202 0.000 2.128 339 Y HA -0.225 4.324 4.550 -0.001 0.000 0.284 339 Y C 1.755 177.597 175.900 -0.096 0.000 1.154 339 Y CA 1.469 59.508 58.100 -0.101 0.000 1.149 339 Y CB -0.441 37.986 38.460 -0.055 0.000 0.976 339 Y HN 0.126 nan 8.280 nan 0.000 0.505 340 L N 0.697 121.889 121.223 -0.051 0.000 2.622 340 L HA -0.147 4.192 4.340 -0.001 0.000 0.233 340 L C 1.824 178.576 176.870 -0.197 0.000 1.156 340 L CA 0.361 55.157 54.840 -0.073 0.000 0.866 340 L CB -0.444 41.687 42.059 0.120 0.000 0.980 340 L HN 0.291 nan 8.230 nan 0.000 0.448 341 Q N 0.829 120.483 119.800 -0.243 0.000 2.488 341 Q HA -0.147 4.192 4.340 -0.001 0.000 0.211 341 Q C 1.955 177.782 176.000 -0.289 0.000 0.967 341 Q CA 0.674 56.337 55.803 -0.233 0.000 0.926 341 Q CB -0.180 28.432 28.738 -0.209 0.000 0.992 341 Q HN 0.644 nan 8.270 nan 0.000 0.506 342 K N -0.674 119.451 120.400 -0.458 0.000 2.281 342 K HA -0.153 4.166 4.320 -0.001 0.000 0.203 342 K C 0.535 176.813 176.600 -0.537 0.000 1.046 342 K CA 1.134 57.096 56.287 -0.542 0.000 0.938 342 K CB -0.180 31.853 32.500 -0.778 0.000 0.737 342 K HN 0.143 nan 8.250 nan 0.000 0.458 343 Y N 1.212 121.357 120.300 -0.257 0.000 2.468 343 Y HA 0.295 4.845 4.550 -0.001 0.000 0.268 343 Y C 1.089 176.789 175.900 -0.333 0.000 1.177 343 Y CA 0.124 58.011 58.100 -0.356 0.000 1.265 343 Y CB 0.423 38.489 38.460 -0.656 0.000 1.103 343 Y HN 0.394 nan 8.280 nan 0.000 0.522 344 G N 0.748 109.470 108.800 -0.131 0.000 2.663 344 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.686 344 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.686 344 G C -0.658 174.182 174.900 -0.100 0.000 1.288 344 G CA -0.897 44.147 45.100 -0.094 0.000 0.836 344 G HN 0.167 nan 8.290 nan 0.000 0.584 345 N N 0.832 119.488 118.700 -0.073 0.000 3.050 345 N HA 0.242 4.981 4.740 -0.001 0.000 0.289 345 N C 1.112 176.644 175.510 0.037 0.000 1.209 345 N CA 0.089 53.083 53.050 -0.093 0.000 1.154 345 N CB -0.918 37.461 38.487 -0.180 0.000 1.444 345 N HN 0.760 nan 8.380 nan 0.000 0.529 346 I N -1.952 118.625 120.570 0.012 0.000 2.823 346 I HA 0.294 4.463 4.170 -0.001 0.000 0.290 346 I C -0.044 176.148 176.117 0.125 0.000 1.091 346 I CA -0.733 60.614 61.300 0.079 0.000 1.365 346 I CB 0.580 38.598 38.000 0.029 0.000 1.427 346 I HN -0.045 nan 8.210 nan 0.000 0.583 347 D N 5.121 125.614 120.400 0.154 0.000 2.383 347 D HA 0.436 5.076 4.640 -0.001 0.000 0.252 347 D C -0.261 176.118 176.300 0.132 0.000 1.166 347 D CA 0.523 54.599 54.000 0.126 0.000 0.879 347 D CB 0.951 41.842 40.800 0.152 0.000 1.164 347 D HN 0.388 nan 8.370 nan 0.000 0.462 348 I N 2.714 123.300 120.570 0.026 0.000 2.466 348 I HA 0.222 4.392 4.170 -0.001 0.000 0.289 348 I C -0.845 175.230 176.117 -0.069 0.000 1.026 348 I CA -0.961 60.380 61.300 0.069 0.000 1.078 348 I CB 1.228 39.259 38.000 0.051 0.000 1.249 348 I HN 0.156 nan 8.210 nan 0.000 0.429 349 Y N 5.665 126.000 120.300 0.059 0.000 2.360 349 Y HA 0.453 5.002 4.550 -0.001 0.000 0.337 349 Y C 0.091 175.980 175.900 -0.019 0.000 1.039 349 Y CA -0.778 57.310 58.100 -0.020 0.000 1.109 349 Y CB 1.479 39.879 38.460 -0.101 0.000 1.201 349 Y HN 0.357 nan 8.280 nan 0.000 0.458 350 I N 2.812 123.452 120.570 0.117 0.000 2.347 350 I HA 0.037 4.207 4.170 -0.001 0.000 0.294 350 I C 1.012 177.100 176.117 -0.048 0.000 1.090 350 I CA 0.377 61.727 61.300 0.083 0.000 1.314 350 I CB 0.446 38.564 38.000 0.197 0.000 1.423 350 I HN 0.755 nan 8.210 nan 0.000 0.503 351 T N 1.355 115.876 114.554 -0.054 0.000 3.086 351 T HA 0.188 4.537 4.350 -0.001 0.000 0.250 351 T C 0.441 175.107 174.700 -0.057 0.000 1.074 351 T CA -0.202 61.820 62.100 -0.130 0.000 0.988 351 T CB -0.019 68.774 68.868 -0.125 0.000 0.988 351 T HN 0.605 nan 8.240 nan 0.000 0.530 352 E N 0.753 120.917 120.200 -0.060 0.000 2.406 352 E HA 0.271 4.620 4.350 -0.001 0.000 0.297 352 E C -2.013 174.500 176.600 -0.145 0.000 0.917 352 E CA -0.594 55.798 56.400 -0.013 0.000 0.795 352 E CB 1.138 30.807 29.700 -0.051 0.000 1.285 352 E HN 0.268 nan 8.360 nan 0.000 0.400 353 N N 3.334 122.002 118.700 -0.052 0.000 2.406 353 N HA 0.606 5.345 4.740 -0.001 0.000 0.283 353 N C -1.203 174.533 175.510 0.377 0.000 1.074 353 N CA -0.067 53.017 53.050 0.057 0.000 0.916 353 N CB 2.051 40.666 38.487 0.212 0.000 1.639 353 N HN 0.652 nan 8.380 nan 0.000 0.485 354 G N 0.825 110.000 108.800 0.625 0.000 2.430 354 G HA2 0.681 4.641 3.960 -0.001 0.000 0.300 354 G HA3 0.681 4.641 3.960 -0.001 0.000 0.300 354 G C -2.129 172.844 174.900 0.122 0.000 1.330 354 G CA -0.182 45.224 45.100 0.509 0.000 0.813 354 G HN 0.670 nan 8.290 nan 0.000 0.487 355 A N -1.352 121.368 122.820 -0.167 0.000 2.449 355 A HA 0.621 4.940 4.320 -0.001 0.000 0.302 355 A C -0.359 176.727 177.584 -0.830 0.000 1.048 355 A CA -0.161 51.514 52.037 -0.604 0.000 0.708 355 A CB 1.390 19.878 19.000 -0.854 0.000 1.274 355 A HN 2.049 nan 8.150 nan 0.000 0.410 356 C N 4.507 122.983 119.300 -1.373 0.000 2.520 356 C HA 0.614 5.073 4.460 -0.001 0.000 0.369 356 C C -0.603 173.995 174.990 -0.653 0.000 1.244 356 C CA -0.197 57.998 59.018 -1.373 0.000 1.677 356 C CB -2.149 24.732 27.740 -1.432 0.000 2.324 356 C HN 0.487 nan 8.230 nan 0.000 0.557 357 I N 7.428 127.737 120.570 -0.434 0.000 2.468 357 I HA 0.294 4.463 4.170 -0.001 0.000 0.285 357 I C 0.116 176.140 176.117 -0.156 0.000 1.039 357 I CA -0.082 61.074 61.300 -0.240 0.000 1.074 357 I CB 1.479 39.381 38.000 -0.163 0.000 1.228 357 I HN 0.601 nan 8.210 nan 0.000 0.436 358 N N 3.351 121.978 118.700 -0.121 0.000 2.295 358 N HA 0.050 4.790 4.740 -0.001 0.000 0.221 358 N C -0.391 175.117 175.510 -0.003 0.000 1.129 358 N CA -0.106 52.908 53.050 -0.060 0.000 0.836 358 N CB 0.202 38.649 38.487 -0.068 0.000 1.040 358 N HN 0.454 nan 8.380 nan 0.000 0.494 359 D N 1.177 121.573 120.400 -0.007 0.000 2.455 359 D HA 0.024 4.663 4.640 -0.001 0.000 0.241 359 D C 0.843 177.160 176.300 0.029 0.000 1.138 359 D CA 0.701 54.702 54.000 0.002 0.000 0.877 359 D CB 1.272 42.066 40.800 -0.010 0.000 1.187 359 D HN 0.075 nan 8.370 nan 0.000 0.451 360 E N 0.290 120.482 120.200 -0.013 0.000 2.446 360 E HA 0.345 4.695 4.350 -0.001 0.000 0.251 360 E C -0.283 176.180 176.600 -0.228 0.000 1.087 360 E CA -0.925 55.416 56.400 -0.098 0.000 0.937 360 E CB 0.984 30.664 29.700 -0.032 0.000 1.254 360 E HN 0.051 nan 8.360 nan 0.000 0.479 361 V N 1.355 121.031 119.914 -0.396 0.000 2.470 361 V HA 0.152 4.271 4.120 -0.001 0.000 0.276 361 V C -0.037 175.967 176.094 -0.150 0.000 1.040 361 V CA -0.148 61.975 62.300 -0.295 0.000 1.008 361 V CB 0.769 32.388 31.823 -0.339 0.000 0.990 361 V HN 0.242 nan 8.190 nan 0.000 0.477 362 V N 4.784 124.637 119.914 -0.101 0.000 2.569 362 V HA 0.427 4.546 4.120 -0.001 0.000 0.301 362 V C 0.385 176.449 176.094 -0.050 0.000 1.044 362 V CA -0.736 61.526 62.300 -0.063 0.000 0.874 362 V CB 1.367 33.162 31.823 -0.046 0.000 1.002 362 V HN 1.003 nan 8.190 nan 0.000 0.424 363 N N 3.942 122.616 118.700 -0.044 0.000 2.740 363 N HA -0.194 4.545 4.740 -0.001 0.000 0.248 363 N C 1.003 176.488 175.510 -0.041 0.000 1.062 363 N CA 1.830 54.858 53.050 -0.036 0.000 0.704 363 N CB -0.999 37.471 38.487 -0.028 0.000 0.968 363 N HN 1.867 nan 8.380 nan 0.000 0.547 364 G N -1.291 107.479 108.800 -0.052 0.000 2.179 364 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.260 364 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.260 364 G C -0.085 174.787 174.900 -0.047 0.000 0.977 364 G CA 1.035 46.104 45.100 -0.051 0.000 0.641 364 G HN 1.012 nan 8.290 nan 0.000 0.533 365 K N -1.316 119.056 120.400 -0.048 0.000 2.495 365 K HA 0.779 5.098 4.320 -0.001 0.000 0.268 365 K C -1.112 175.461 176.600 -0.044 0.000 1.008 365 K CA -1.059 55.214 56.287 -0.025 0.000 0.882 365 K CB 2.420 34.923 32.500 0.005 0.000 1.443 365 K HN 0.293 nan 8.250 nan 0.000 0.447 366 V N 1.872 121.778 119.914 -0.013 0.000 2.304 366 V HA 0.144 4.263 4.120 -0.001 0.000 0.278 366 V C -0.512 175.595 176.094 0.023 0.000 1.018 366 V CA -0.512 61.775 62.300 -0.023 0.000 0.814 366 V CB 0.774 32.584 31.823 -0.022 0.000 1.021 366 V HN 0.765 nan 8.190 nan 0.000 0.440 367 Q N 3.815 123.621 119.800 0.009 0.000 3.247 367 Q HA 0.127 4.467 4.340 -0.001 0.000 0.326 367 Q C 0.341 176.350 176.000 0.015 0.000 1.402 367 Q CA -0.255 55.560 55.803 0.021 0.000 0.994 367 Q CB -0.155 28.587 28.738 0.007 0.000 1.647 367 Q HN 0.838 nan 8.270 nan 0.000 0.523 368 D N -0.215 120.201 120.400 0.025 0.000 2.845 368 D HA -0.015 4.624 4.640 -0.001 0.000 0.235 368 D C -0.304 175.992 176.300 -0.007 0.000 1.158 368 D CA -0.203 53.801 54.000 0.008 0.000 0.990 368 D CB 0.448 41.257 40.800 0.015 0.000 1.094 368 D HN 0.216 nan 8.370 nan 0.000 0.486 369 D N 0.990 121.381 120.400 -0.015 0.000 2.182 369 D HA -0.160 4.479 4.640 -0.001 0.000 0.201 369 D C 1.691 177.959 176.300 -0.053 0.000 0.986 369 D CA 0.837 54.813 54.000 -0.040 0.000 0.847 369 D CB 0.111 40.896 40.800 -0.025 0.000 0.942 369 D HN 0.382 nan 8.370 nan 0.000 0.467 370 R N 0.177 120.661 120.500 -0.028 0.000 2.189 370 R HA 0.006 4.346 4.340 -0.001 0.000 0.218 370 R C 2.270 178.579 176.300 0.014 0.000 1.074 370 R CA 0.583 56.680 56.100 -0.006 0.000 0.991 370 R CB -0.011 30.286 30.300 -0.005 0.000 0.883 370 R HN 0.055 nan 8.270 nan 0.000 0.457 371 R N 0.831 121.322 120.500 -0.015 0.000 2.075 371 R HA 0.012 4.351 4.340 -0.001 0.000 0.226 371 R C 1.875 178.164 176.300 -0.019 0.000 1.114 371 R CA 1.082 57.188 56.100 0.011 0.000 0.972 371 R CB -0.130 30.168 30.300 -0.002 0.000 0.869 371 R HN 0.115 nan 8.270 nan 0.000 0.437 372 I N 0.340 120.806 120.570 -0.173 0.000 2.163 372 I HA -0.309 3.860 4.170 -0.001 0.000 0.243 372 I C 2.495 178.310 176.117 -0.504 0.000 1.085 372 I CA 1.633 62.592 61.300 -0.568 0.000 1.347 372 I CB -0.399 37.196 38.000 -0.676 0.000 1.044 372 I HN 0.302 nan 8.210 nan 0.000 0.408 373 S N 0.115 115.682 115.700 -0.222 0.000 2.359 373 S HA -0.291 4.178 4.470 -0.001 0.000 0.224 373 S C 2.208 176.820 174.600 0.019 0.000 1.035 373 S CA 1.469 59.608 58.200 -0.102 0.000 1.018 373 S CB -0.541 62.645 63.200 -0.023 0.000 0.876 373 S HN 0.495 nan 8.310 nan 0.000 0.448 374 Y N 1.568 121.874 120.300 0.010 0.000 2.097 374 Y HA -0.141 4.408 4.550 -0.001 0.000 0.282 374 Y C 2.330 178.394 175.900 0.273 0.000 1.152 374 Y CA 2.366 60.568 58.100 0.170 0.000 1.136 374 Y CB -0.406 38.136 38.460 0.138 0.000 0.975 374 Y HN 0.294 nan 8.280 nan 0.000 0.498 375 M N -0.358 119.436 119.600 0.323 0.000 2.175 375 M HA -0.256 4.223 4.480 -0.001 0.000 0.264 375 M C 2.324 178.776 176.300 0.252 0.000 1.063 375 M CA 1.658 57.170 55.300 0.354 0.000 1.119 375 M CB -0.444 32.381 32.600 0.375 0.000 1.377 375 M HN 0.378 nan 8.290 nan 0.000 0.415 376 Q N 0.441 120.273 119.800 0.054 0.000 2.030 376 Q HA -0.254 4.085 4.340 -0.001 0.000 0.204 376 Q C 2.065 178.085 176.000 0.034 0.000 0.986 376 Q CA 1.877 57.744 55.803 0.106 0.000 0.843 376 Q CB -0.155 28.562 28.738 -0.035 0.000 0.904 376 Q HN 0.586 nan 8.270 nan 0.000 0.420 377 Q N -0.837 118.946 119.800 -0.030 0.000 2.112 377 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 377 Q C 1.765 177.618 176.000 -0.246 0.000 0.987 377 Q CA 1.776 57.488 55.803 -0.151 0.000 0.858 377 Q CB -0.146 28.478 28.738 -0.191 0.000 0.905 377 Q HN 0.526 nan 8.270 nan 0.000 0.420 378 H N -0.534 118.487 119.070 -0.083 0.000 2.470 378 H HA 0.049 4.605 4.556 -0.001 0.000 0.289 378 H C 1.722 177.075 175.328 0.041 0.000 1.033 378 H CA 0.730 56.776 56.048 -0.003 0.000 1.331 378 H CB 0.185 29.992 29.762 0.075 0.000 1.414 378 H HN 0.112 nan 8.280 nan 0.000 0.545 379 L N -0.584 120.704 121.223 0.109 0.000 2.179 379 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 379 L C 2.020 178.951 176.870 0.101 0.000 1.096 379 L CA 0.297 55.204 54.840 0.111 0.000 0.779 379 L CB -0.121 42.026 42.059 0.146 0.000 0.922 379 L HN 0.163 nan 8.230 nan 0.000 0.443 380 V N -0.292 119.526 119.914 -0.159 0.000 2.287 380 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 380 V C 2.582 178.547 176.094 -0.216 0.000 1.053 380 V CA 1.619 63.623 62.300 -0.493 0.000 1.027 380 V CB -0.488 30.952 31.823 -0.638 0.000 0.646 380 V HN 0.505 nan 8.190 nan 0.000 0.447 381 Q N -0.511 119.215 119.800 -0.124 0.000 2.124 381 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 381 Q C 2.379 178.419 176.000 0.067 0.000 0.977 381 Q CA 1.487 57.267 55.803 -0.040 0.000 0.850 381 Q CB -0.744 27.960 28.738 -0.055 0.000 0.901 381 Q HN 0.575 nan 8.270 nan 0.000 0.429 382 V N 1.256 121.230 119.914 0.101 0.000 2.255 382 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 382 V C 2.488 178.610 176.094 0.047 0.000 1.051 382 V CA 2.097 64.486 62.300 0.149 0.000 1.018 382 V CB -0.895 31.087 31.823 0.265 0.000 0.641 382 V HN 0.489 nan 8.190 nan 0.000 0.445 383 H N 0.746 119.743 119.070 -0.123 0.000 2.353 383 H HA -0.221 4.335 4.556 -0.001 0.000 0.298 383 H C 2.536 177.791 175.328 -0.122 0.000 1.103 383 H CA 2.439 58.258 56.048 -0.382 0.000 1.293 383 H CB -0.032 29.421 29.762 -0.515 0.000 1.372 383 H HN 0.308 nan 8.280 nan 0.000 0.501 384 R N 0.118 120.650 120.500 0.053 0.000 2.081 384 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 384 R C 2.582 179.014 176.300 0.221 0.000 1.131 384 R CA 2.186 58.373 56.100 0.145 0.000 0.960 384 R CB -0.223 30.100 30.300 0.039 0.000 0.856 384 R HN 0.539 nan 8.270 nan 0.000 0.436 385 T N -1.314 113.349 114.554 0.182 0.000 2.812 385 T HA -0.048 4.302 4.350 -0.001 0.000 0.264 385 T C 2.006 176.695 174.700 -0.019 0.000 1.042 385 T CA 1.153 63.319 62.100 0.110 0.000 1.140 385 T CB -0.355 68.512 68.868 -0.002 0.000 0.870 385 T HN 0.204 nan 8.240 nan 0.000 0.445 386 I N 1.711 122.242 120.570 -0.066 0.000 2.264 386 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 386 I C 2.671 178.739 176.117 -0.083 0.000 1.111 386 I CA 2.037 63.277 61.300 -0.100 0.000 1.382 386 I CB -0.499 37.391 38.000 -0.183 0.000 1.060 386 I HN 0.438 nan 8.210 nan 0.000 0.418 387 H N 0.130 119.058 119.070 -0.238 0.000 2.529 387 H HA -0.079 4.476 4.556 -0.001 0.000 0.277 387 H C 1.389 176.683 175.328 -0.057 0.000 0.999 387 H CA 1.099 57.039 56.048 -0.179 0.000 1.256 387 H CB -0.067 29.555 29.762 -0.232 0.000 1.402 387 H HN 0.180 nan 8.280 nan 0.000 0.566 388 D N -0.320 120.044 120.400 -0.060 0.000 2.340 388 D HA 0.116 4.755 4.640 -0.001 0.000 0.220 388 D C 1.374 177.611 176.300 -0.104 0.000 1.039 388 D CA 0.979 54.936 54.000 -0.071 0.000 0.866 388 D CB 0.150 41.039 40.800 0.148 0.000 0.913 388 D HN 0.682 nan 8.370 nan 0.000 0.523 389 G N 0.446 109.174 108.800 -0.120 0.000 2.141 389 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.231 389 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.231 389 G C 0.255 174.997 174.900 -0.264 0.000 0.984 389 G CA -0.178 44.833 45.100 -0.148 0.000 0.660 389 G HN 0.301 nan 8.290 nan 0.000 0.525 390 L N 0.912 121.986 121.223 -0.250 0.000 2.371 390 L HA 0.384 4.724 4.340 -0.001 0.000 0.272 390 L C 0.707 177.452 176.870 -0.209 0.000 1.124 390 L CA -0.999 53.649 54.840 -0.320 0.000 0.816 390 L CB 0.561 42.432 42.059 -0.313 0.000 1.129 390 L HN 0.055 nan 8.230 nan 0.000 0.448 391 H N 2.610 121.634 119.070 -0.076 0.000 2.966 391 H HA 0.152 4.708 4.556 -0.001 0.000 0.217 391 H C -0.421 174.860 175.328 -0.078 0.000 1.906 391 H CA -0.172 55.842 56.048 -0.058 0.000 1.351 391 H CB -0.430 29.306 29.762 -0.043 0.000 1.722 391 H HN 0.139 nan 8.280 nan 0.000 0.562 392 V N 2.808 122.751 119.914 0.048 0.000 2.408 392 V HA 0.057 4.176 4.120 -0.001 0.000 0.267 392 V C 1.223 177.339 176.094 0.036 0.000 1.047 392 V CA -0.356 61.959 62.300 0.025 0.000 0.937 392 V CB 1.429 33.308 31.823 0.093 0.000 0.999 392 V HN 0.396 nan 8.190 nan 0.000 0.472 393 K N 3.190 123.408 120.400 -0.303 0.000 2.348 393 K HA 0.357 4.677 4.320 -0.001 0.000 0.194 393 K C 0.704 176.814 176.600 -0.815 0.000 1.052 393 K CA 0.589 56.562 56.287 -0.524 0.000 1.004 393 K CB 1.299 33.200 32.500 -0.998 0.000 0.873 393 K HN 0.800 nan 8.250 nan 0.000 0.523 394 G N -0.054 108.251 108.800 -0.825 0.000 2.559 394 G HA2 0.406 4.365 3.960 -0.001 0.000 0.291 394 G HA3 0.406 4.365 3.960 -0.001 0.000 0.291 394 G C -2.263 172.424 174.900 -0.355 0.000 1.424 394 G CA -0.618 43.851 45.100 -1.051 0.000 0.786 394 G HN 0.011 nan 8.290 nan 0.000 0.485 395 Y N 0.015 120.094 120.300 -0.370 0.000 2.362 395 Y HA 0.723 5.272 4.550 -0.001 0.000 0.326 395 Y C -1.018 174.966 175.900 0.140 0.000 1.083 395 Y CA -0.947 57.181 58.100 0.046 0.000 1.073 395 Y CB 1.962 40.582 38.460 0.266 0.000 1.211 395 Y HN 0.521 nan 8.280 nan 0.000 0.433 396 M N 6.117 125.547 119.600 -0.285 0.000 2.125 396 M HA 0.625 5.104 4.480 -0.001 0.000 0.321 396 M C -0.256 175.852 176.300 -0.320 0.000 0.983 396 M CA -0.603 54.597 55.300 -0.167 0.000 0.934 396 M CB 1.683 34.188 32.600 -0.158 0.000 1.542 396 M HN 0.798 nan 8.290 nan 0.000 0.424 397 A N 3.655 126.402 122.820 -0.123 0.000 2.488 397 A HA 0.079 4.398 4.320 -0.001 0.000 0.249 397 A C -0.815 176.772 177.584 0.005 0.000 1.083 397 A CA -0.122 51.867 52.037 -0.080 0.000 0.768 397 A CB 0.167 19.087 19.000 -0.134 0.000 1.017 397 A HN 0.962 nan 8.150 nan 0.000 0.496 398 W N 4.146 125.465 121.300 0.031 0.000 2.253 398 W HA 0.546 5.206 4.660 -0.001 0.000 0.348 398 W C -0.525 176.103 176.519 0.182 0.000 0.920 398 W CA -0.141 57.258 57.345 0.090 0.000 1.518 398 W CB 0.681 30.208 29.460 0.112 0.000 1.446 398 W HN 0.740 nan 8.180 nan 0.000 0.361 399 S N 3.699 119.191 115.700 -0.346 0.000 2.578 399 S HA 0.136 4.605 4.470 -0.001 0.000 0.272 399 S C 0.055 174.485 174.600 -0.283 0.000 1.145 399 S CA -0.634 57.116 58.200 -0.751 0.000 0.835 399 S CB 0.992 63.457 63.200 -1.225 0.000 1.104 399 S HN 0.337 nan 8.310 nan 0.000 0.458 400 L N 3.127 124.229 121.223 -0.202 0.000 2.013 400 L HA 0.304 4.643 4.340 -0.001 0.000 0.212 400 L C 0.014 176.866 176.870 -0.030 0.000 1.073 400 L CA 2.072 56.894 54.840 -0.029 0.000 0.753 400 L CB -0.377 41.709 42.059 0.045 0.000 0.890 400 L HN 0.645 nan 8.230 nan 0.000 0.432 401 L N -0.478 120.697 121.223 -0.079 0.000 2.370 401 L HA 0.361 4.700 4.340 -0.001 0.000 0.266 401 L C -0.674 176.187 176.870 -0.015 0.000 1.002 401 L CA -1.247 53.571 54.840 -0.037 0.000 0.818 401 L CB 1.463 43.517 42.059 -0.008 0.000 1.325 401 L HN -0.163 nan 8.230 nan 0.000 0.418 402 D N 2.126 122.538 120.400 0.019 0.000 2.488 402 D HA 0.181 4.820 4.640 -0.001 0.000 0.238 402 D C -0.451 176.042 176.300 0.322 0.000 1.138 402 D CA 0.637 54.721 54.000 0.139 0.000 0.873 402 D CB 0.620 41.448 40.800 0.047 0.000 1.183 402 D HN 0.655 nan 8.370 nan 0.000 0.458 403 N N -0.470 118.428 118.700 0.331 0.000 3.344 403 N HA 0.285 5.024 4.740 -0.001 0.000 0.296 403 N C -1.361 174.155 175.510 0.010 0.000 1.571 403 N CA -0.931 52.272 53.050 0.256 0.000 0.844 403 N CB 0.265 38.795 38.487 0.072 0.000 1.718 403 N HN 0.197 nan 8.380 nan 0.000 0.589 404 F N 0.899 120.595 119.950 -0.424 0.000 2.487 404 F HA 0.289 4.815 4.527 -0.001 0.000 0.364 404 F C 0.633 175.963 175.800 -0.783 0.000 1.126 404 F CA -0.314 57.120 58.000 -0.942 0.000 1.135 404 F CB 0.548 38.968 39.000 -0.966 0.000 1.127 404 F HN 0.655 nan 8.300 nan 0.000 0.559 405 E N 7.301 126.921 120.200 -0.967 0.000 2.364 405 E HA 0.188 4.537 4.350 -0.001 0.000 0.270 405 E C -0.211 175.976 176.600 -0.688 0.000 1.398 405 E CA -0.232 55.773 56.400 -0.659 0.000 1.721 405 E CB -0.534 29.061 29.700 -0.176 0.000 1.525 405 E HN 0.739 nan 8.360 nan 0.000 0.446 406 W N 0.395 121.062 121.300 -1.055 0.000 2.152 406 W HA -0.470 4.189 4.660 -0.001 0.000 0.285 406 W C 1.766 178.048 176.519 -0.394 0.000 1.275 406 W CA 0.787 57.638 57.345 -0.823 0.000 1.220 406 W CB -1.668 27.529 29.460 -0.438 0.000 0.889 406 W HN 0.276 nan 8.180 nan 0.000 0.529 407 A N 0.186 123.288 122.820 0.470 0.000 2.172 407 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 407 A C 1.578 179.317 177.584 0.259 0.000 1.154 407 A CA 1.902 54.231 52.037 0.486 0.000 0.701 407 A CB -0.572 18.794 19.000 0.610 0.000 0.789 407 A HN 0.480 nan 8.150 nan 0.000 0.465 408 E N -0.622 119.641 120.200 0.106 0.000 2.442 408 E HA 0.213 4.562 4.350 -0.001 0.000 0.195 408 E C 1.464 178.051 176.600 -0.021 0.000 1.030 408 E CA 0.569 56.990 56.400 0.035 0.000 0.869 408 E CB -0.333 29.359 29.700 -0.012 0.000 0.857 408 E HN 0.634 nan 8.360 nan 0.000 0.505 409 G N 1.348 109.987 108.800 -0.268 0.000 2.564 409 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.273 409 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.273 409 G C 0.340 174.973 174.900 -0.444 0.000 1.242 409 G CA 0.434 45.308 45.100 -0.377 0.000 0.951 409 G HN 0.307 nan 8.290 nan 0.000 0.564 410 Y N 1.119 121.398 120.300 -0.036 0.000 2.490 410 Y HA 0.141 4.691 4.550 -0.001 0.000 0.281 410 Y C 2.537 178.439 175.900 0.003 0.000 1.174 410 Y CA 0.798 58.805 58.100 -0.154 0.000 1.295 410 Y CB -0.118 38.081 38.460 -0.434 0.000 1.062 410 Y HN 0.454 nan 8.280 nan 0.000 0.522 411 N N 0.102 118.878 118.700 0.127 0.000 2.289 411 N HA -0.084 4.655 4.740 -0.001 0.000 0.184 411 N C 0.078 175.589 175.510 0.002 0.000 1.016 411 N CA 1.016 54.113 53.050 0.079 0.000 0.872 411 N CB 0.043 38.511 38.487 -0.032 0.000 0.973 411 N HN -0.016 nan 8.380 nan 0.000 0.433 412 M N 1.436 121.022 119.600 -0.022 0.000 2.047 412 M HA 0.279 4.759 4.480 -0.001 0.000 0.342 412 M C -0.723 175.594 176.300 0.028 0.000 1.058 412 M CA -0.120 55.141 55.300 -0.065 0.000 0.991 412 M CB 1.206 33.754 32.600 -0.087 0.000 1.474 412 M HN -0.084 nan 8.290 nan 0.000 0.419 413 R N 2.001 122.479 120.500 -0.038 0.000 2.229 413 R HA 0.398 4.737 4.340 -0.001 0.000 0.328 413 R C -0.174 176.091 176.300 -0.059 0.000 1.009 413 R CA -0.114 56.012 56.100 0.044 0.000 0.864 413 R CB 1.031 31.355 30.300 0.040 0.000 1.085 413 R HN 0.519 nan 8.270 nan 0.000 0.453 414 F N 0.242 120.198 119.950 0.010 0.000 2.682 414 F HA 0.234 4.761 4.527 -0.001 0.000 0.308 414 F C 1.570 177.354 175.800 -0.027 0.000 1.093 414 F CA -0.331 57.681 58.000 0.021 0.000 1.244 414 F CB 0.849 39.964 39.000 0.191 0.000 1.052 414 F HN 0.641 nan 8.300 nan 0.000 0.573 415 G N 0.165 109.035 108.800 0.115 0.000 2.527 415 G HA2 0.194 4.153 3.960 -0.001 0.000 0.248 415 G HA3 0.194 4.153 3.960 -0.001 0.000 0.248 415 G C 0.739 175.666 174.900 0.046 0.000 1.231 415 G CA -0.415 44.705 45.100 0.034 0.000 0.838 415 G HN 0.160 nan 8.290 nan 0.000 0.570 416 M N 0.383 120.012 119.600 0.048 0.000 2.541 416 M HA 0.252 4.731 4.480 -0.001 0.000 0.252 416 M C 0.133 176.497 176.300 0.107 0.000 1.125 416 M CA 0.820 56.179 55.300 0.099 0.000 1.091 416 M CB 0.134 32.808 32.600 0.124 0.000 1.420 416 M HN 0.274 nan 8.290 nan 0.000 0.486 417 I N -0.222 120.381 120.570 0.054 0.000 2.418 417 I HA 0.190 4.360 4.170 -0.001 0.000 0.287 417 I C 0.040 176.156 176.117 -0.002 0.000 1.008 417 I CA -0.820 60.475 61.300 -0.008 0.000 1.104 417 I CB 1.318 39.293 38.000 -0.042 0.000 1.264 417 I HN 0.036 nan 8.210 nan 0.000 0.438 418 H N 6.549 125.564 119.070 -0.090 0.000 2.764 418 H HA 0.317 4.873 4.556 -0.001 0.000 0.341 418 H C -1.336 173.883 175.328 -0.182 0.000 1.072 418 H CA 0.032 56.013 56.048 -0.112 0.000 1.444 418 H CB 1.299 31.003 29.762 -0.096 0.000 1.458 418 H HN 0.278 nan 8.280 nan 0.000 0.572 419 V N 6.192 125.691 119.914 -0.692 0.000 2.409 419 V HA 0.014 4.133 4.120 -0.001 0.000 0.291 419 V C 0.163 175.610 176.094 -1.078 0.000 1.020 419 V CA -0.884 60.991 62.300 -0.708 0.000 0.848 419 V CB 1.530 32.953 31.823 -0.668 0.000 0.990 419 V HN 0.759 nan 8.190 nan 0.000 0.430 420 D N 3.786 123.871 120.400 -0.524 0.000 2.336 420 D HA 0.205 4.844 4.640 -0.001 0.000 0.249 420 D C 0.567 176.616 176.300 -0.417 0.000 1.213 420 D CA -0.178 53.608 54.000 -0.356 0.000 0.870 420 D CB 0.896 41.666 40.800 -0.051 0.000 1.076 420 D HN 0.387 nan 8.370 nan 0.000 0.483 421 F N 2.664 122.541 119.950 -0.122 0.000 2.699 421 F HA 0.007 4.533 4.527 -0.001 0.000 0.298 421 F C 2.208 177.932 175.800 -0.127 0.000 1.154 421 F CA 0.249 58.144 58.000 -0.176 0.000 1.457 421 F CB -0.018 38.792 39.000 -0.317 0.000 1.106 421 F HN 0.287 nan 8.300 nan 0.000 0.585 422 R N -0.599 119.911 120.500 0.017 0.000 2.173 422 R HA 0.066 4.405 4.340 -0.001 0.000 0.208 422 R C 1.638 177.933 176.300 -0.008 0.000 1.035 422 R CA 1.633 57.739 56.100 0.011 0.000 1.004 422 R CB -1.117 29.191 30.300 0.013 0.000 0.917 422 R HN 0.389 nan 8.270 nan 0.000 0.462 423 T N -3.401 111.135 114.554 -0.029 0.000 2.958 423 T HA 0.078 4.428 4.350 -0.001 0.000 0.256 423 T C 0.632 175.309 174.700 -0.039 0.000 0.983 423 T CA -0.327 61.755 62.100 -0.030 0.000 0.924 423 T CB 0.478 69.328 68.868 -0.031 0.000 1.136 423 T HN -0.073 nan 8.240 nan 0.000 0.506 424 Q N 0.100 119.861 119.800 -0.066 0.000 2.416 424 Q HA -0.123 4.216 4.340 -0.001 0.000 0.235 424 Q C -0.041 175.908 176.000 -0.085 0.000 0.773 424 Q CA 0.453 56.211 55.803 -0.076 0.000 1.286 424 Q CB -2.629 26.097 28.738 -0.021 0.000 1.556 424 Q HN 0.588 nan 8.270 nan 0.000 0.650 425 V N 1.894 121.759 119.914 -0.081 0.000 2.529 425 V HA 0.045 4.164 4.120 -0.001 0.000 0.292 425 V C 0.958 177.008 176.094 -0.074 0.000 1.028 425 V CA 0.422 62.684 62.300 -0.063 0.000 1.074 425 V CB 0.717 32.515 31.823 -0.042 0.000 0.958 425 V HN 0.108 nan 8.190 nan 0.000 0.481 426 R N 3.000 123.459 120.500 -0.069 0.000 2.349 426 R HA 0.577 4.916 4.340 -0.001 0.000 0.299 426 R C -0.199 176.065 176.300 -0.059 0.000 1.027 426 R CA -0.079 55.975 56.100 -0.075 0.000 0.958 426 R CB 1.235 31.482 30.300 -0.087 0.000 1.047 426 R HN 0.765 nan 8.270 nan 0.000 0.468 427 T N 5.543 120.076 114.554 -0.035 0.000 2.963 427 T HA 0.324 4.674 4.350 -0.001 0.000 0.328 427 T C -2.596 172.047 174.700 -0.094 0.000 1.048 427 T CA -1.564 60.504 62.100 -0.054 0.000 1.033 427 T CB 1.626 70.470 68.868 -0.040 0.000 1.010 427 T HN 0.278 nan 8.240 nan 0.000 0.469 428 P HA 0.105 nan 4.420 nan 0.000 0.262 428 P C 0.045 177.245 177.300 -0.167 0.000 1.182 428 P CA -0.034 62.788 63.100 -0.463 0.000 0.761 428 P CB 0.567 31.544 31.700 -1.204 0.000 0.795 429 K N 2.503 122.871 120.400 -0.053 0.000 2.117 429 K HA 0.159 4.478 4.320 -0.001 0.000 0.240 429 K C 1.520 178.226 176.600 0.177 0.000 1.031 429 K CA -0.633 55.698 56.287 0.075 0.000 0.909 429 K CB 0.312 32.863 32.500 0.084 0.000 1.097 429 K HN 0.330 nan 8.250 nan 0.000 0.492 430 Q N 0.504 120.437 119.800 0.221 0.000 2.226 430 Q HA -0.132 4.208 4.340 -0.001 0.000 0.204 430 Q C 1.989 178.188 176.000 0.332 0.000 0.975 430 Q CA 1.809 57.804 55.803 0.321 0.000 0.866 430 Q CB -0.331 28.526 28.738 0.199 0.000 0.915 430 Q HN 0.756 nan 8.270 nan 0.000 0.440 431 S N -0.726 115.121 115.700 0.246 0.000 2.428 431 S HA -0.152 4.317 4.470 -0.001 0.000 0.230 431 S C 1.896 176.715 174.600 0.364 0.000 1.014 431 S CA 0.667 59.050 58.200 0.304 0.000 0.957 431 S CB -0.559 62.753 63.200 0.188 0.000 0.784 431 S HN 0.436 nan 8.310 nan 0.000 0.499 432 Y N 1.837 122.171 120.300 0.057 0.000 2.181 432 Y HA -0.133 4.417 4.550 -0.001 0.000 0.288 432 Y C 1.866 177.682 175.900 -0.140 0.000 1.146 432 Y CA 1.392 59.436 58.100 -0.093 0.000 1.164 432 Y CB -0.646 37.604 38.460 -0.349 0.000 0.982 432 Y HN 0.239 nan 8.280 nan 0.000 0.515 433 Y N -2.092 118.455 120.300 0.413 0.000 2.314 433 Y HA -0.156 4.393 4.550 -0.001 0.000 0.293 433 Y C 2.233 178.202 175.900 0.114 0.000 1.129 433 Y CA 1.125 59.365 58.100 0.234 0.000 1.201 433 Y CB -1.225 37.364 38.460 0.215 0.000 0.999 433 Y HN 0.370 nan 8.280 nan 0.000 0.541 434 W N -0.396 121.009 121.300 0.174 0.000 2.355 434 W HA -0.299 4.360 4.660 -0.001 0.000 0.309 434 W C 2.223 178.762 176.519 0.033 0.000 1.206 434 W CA 1.750 59.149 57.345 0.090 0.000 1.284 434 W CB -0.924 28.599 29.460 0.105 0.000 1.145 434 W HN 0.160 nan 8.180 nan 0.000 0.502 435 Y N 1.501 121.689 120.300 -0.187 0.000 2.242 435 Y HA -0.136 4.413 4.550 -0.001 0.000 0.291 435 Y C 2.805 178.358 175.900 -0.578 0.000 1.137 435 Y CA 2.409 60.222 58.100 -0.480 0.000 1.181 435 Y CB -0.950 37.439 38.460 -0.117 0.000 0.989 435 Y HN -0.018 nan 8.280 nan 0.000 0.527 436 R N 0.352 120.590 120.500 -0.437 0.000 2.091 436 R HA -0.219 4.120 4.340 -0.001 0.000 0.238 436 R C 2.032 178.030 176.300 -0.503 0.000 1.136 436 R CA 1.823 57.630 56.100 -0.489 0.000 0.959 436 R CB -0.525 29.581 30.300 -0.324 0.000 0.856 436 R HN 0.468 nan 8.270 nan 0.000 0.437 437 N N -0.217 118.200 118.700 -0.472 0.000 2.106 437 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 437 N C 1.861 176.936 175.510 -0.724 0.000 1.029 437 N CA 1.601 54.345 53.050 -0.511 0.000 0.848 437 N CB 0.076 38.307 38.487 -0.426 0.000 1.007 437 N HN 0.053 nan 8.380 nan 0.000 0.423 438 V N 1.729 121.083 119.914 -0.934 0.000 2.255 438 V HA -0.219 3.900 4.120 -0.001 0.000 0.247 438 V C 2.612 178.005 176.094 -1.167 0.000 1.051 438 V CA 1.903 63.579 62.300 -1.040 0.000 1.018 438 V CB -0.832 30.262 31.823 -1.216 0.000 0.641 438 V HN 0.299 nan 8.190 nan 0.000 0.445 439 V N -1.754 117.308 119.914 -1.420 0.000 2.407 439 V HA -0.181 3.939 4.120 -0.001 0.000 0.248 439 V C 2.212 177.845 176.094 -0.768 0.000 1.055 439 V CA 2.392 63.757 62.300 -1.559 0.000 1.049 439 V CB -0.847 30.175 31.823 -1.335 0.000 0.662 439 V HN 0.481 nan 8.190 nan 0.000 0.455 440 S N 1.258 116.599 115.700 -0.598 0.000 2.371 440 S HA -0.084 4.386 4.470 -0.001 0.000 0.224 440 S C 1.886 176.304 174.600 -0.304 0.000 1.029 440 S CA 1.598 59.584 58.200 -0.356 0.000 0.978 440 S CB -0.563 62.452 63.200 -0.308 0.000 0.833 440 S HN 0.681 nan 8.310 nan 0.000 0.466 441 N N 1.476 119.893 118.700 -0.471 0.000 2.300 441 N HA 0.002 4.741 4.740 -0.001 0.000 0.179 441 N C 0.516 175.866 175.510 -0.267 0.000 1.016 441 N CA 0.331 53.062 53.050 -0.531 0.000 0.876 441 N CB -0.543 37.200 38.487 -1.240 0.000 0.979 441 N HN 0.504 nan 8.380 nan 0.000 0.432 442 N N -0.408 118.153 118.700 -0.232 0.000 2.776 442 N HA -0.144 4.596 4.740 -0.001 0.000 0.249 442 N C -1.283 174.483 175.510 0.427 0.000 1.111 442 N CA 0.353 53.500 53.050 0.161 0.000 0.711 442 N CB -0.770 37.923 38.487 0.344 0.000 1.065 442 N HN 0.403 nan 8.380 nan 0.000 0.556 443 W N -0.596 120.768 121.300 0.108 0.000 3.137 443 W HA 0.645 5.304 4.660 -0.001 0.000 0.324 443 W C -1.660 174.927 176.519 0.114 0.000 1.253 443 W CA -0.927 56.557 57.345 0.231 0.000 1.183 443 W CB 0.431 29.985 29.460 0.157 0.000 1.424 443 W HN -0.084 nan 8.180 nan 0.000 0.566 444 L N 1.827 123.390 121.223 0.567 0.000 2.346 444 L HA 0.598 4.937 4.340 -0.001 0.000 0.276 444 L C -0.612 176.586 176.870 0.547 0.000 1.006 444 L CA -0.513 54.572 54.840 0.408 0.000 0.817 444 L CB 1.959 44.293 42.059 0.458 0.000 1.272 444 L HN 0.554 nan 8.230 nan 0.000 0.421 445 E N 2.189 122.655 120.200 0.444 0.000 2.199 445 E HA 0.463 4.812 4.350 -0.001 0.000 0.265 445 E C -1.244 175.571 176.600 0.359 0.000 0.882 445 E CA -0.629 56.011 56.400 0.398 0.000 0.759 445 E CB 1.301 31.215 29.700 0.356 0.000 1.148 445 E HN 0.753 nan 8.360 nan 0.000 0.412 446 T N 2.327 117.096 114.554 0.358 0.000 2.806 446 T HA 0.554 4.903 4.350 -0.001 0.000 0.290 446 T C 0.088 174.893 174.700 0.175 0.000 0.966 446 T CA -0.777 61.484 62.100 0.267 0.000 1.060 446 T CB 1.184 70.231 68.868 0.297 0.000 0.927 446 T HN 0.390 nan 8.240 nan 0.000 0.485 447 R N 1.066 121.648 120.500 0.137 0.000 2.837 447 R HA 0.556 4.896 4.340 -0.001 0.000 0.271 447 R C -0.034 176.309 176.300 0.072 0.000 0.993 447 R CA -1.101 55.057 56.100 0.097 0.000 0.931 447 R CB 2.691 33.051 30.300 0.101 0.000 1.206 447 R HN 0.689 nan 8.270 nan 0.000 0.474 448 R N 0.000 120.532 120.500 0.053 0.000 2.786 448 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 448 R CA 0.000 56.124 56.100 0.040 0.000 0.921 448 R CB 0.000 30.318 30.300 0.030 0.000 0.687 448 R HN 0.000 nan 8.270 nan 0.000 0.535