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 3a2v_1_F DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRSLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.229 177.300 -0.119 0.000 1.155 2 P CA 0.000 63.039 63.100 -0.102 0.000 0.800 2 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 3 G N -0.805 107.906 108.800 -0.147 0.000 2.698 3 G HA2 0.543 4.503 3.960 -0.000 0.000 0.293 3 G HA3 0.543 4.503 3.960 -0.000 0.000 0.293 3 G C -1.530 173.302 174.900 -0.113 0.000 1.437 3 G CA -0.347 44.671 45.100 -0.136 0.000 0.852 3 G HN 0.489 nan 8.290 nan 0.000 0.499 4 S N -0.591 115.068 115.700 -0.069 0.000 2.537 4 S HA 0.718 5.188 4.470 -0.000 0.000 0.275 4 S C 0.124 174.720 174.600 -0.008 0.000 1.272 4 S CA -0.626 57.552 58.200 -0.037 0.000 1.050 4 S CB 0.029 63.214 63.200 -0.024 0.000 0.961 4 S HN 0.959 nan 8.310 nan 0.000 0.496 5 I N 1.871 122.453 120.570 0.020 0.000 2.828 5 I HA 0.711 4.881 4.170 -0.000 0.000 0.302 5 I C -2.812 173.372 176.117 0.110 0.000 1.101 5 I CA -2.934 58.429 61.300 0.106 0.000 1.031 5 I CB 1.533 39.621 38.000 0.147 0.000 1.231 5 I HN 0.356 nan 8.210 nan 0.000 0.427 6 P HA 0.380 nan 4.420 nan 0.000 0.271 6 P C -1.111 176.286 177.300 0.163 0.000 1.233 6 P CA -0.178 62.987 63.100 0.108 0.000 0.789 6 P CB 0.517 32.259 31.700 0.069 0.000 0.951 7 L N 0.685 121.974 121.223 0.110 0.000 2.341 7 L HA 0.483 4.823 4.340 -0.000 0.000 0.267 7 L C 0.393 177.321 176.870 0.097 0.000 1.009 7 L CA -1.251 53.650 54.840 0.102 0.000 0.819 7 L CB 1.291 43.386 42.059 0.060 0.000 1.323 7 L HN 0.249 nan 8.230 nan 0.000 0.425 8 I N 1.617 122.238 120.570 0.086 0.000 2.683 8 I HA 0.050 4.220 4.170 -0.000 0.000 0.286 8 I C 1.281 177.424 176.117 0.042 0.000 1.175 8 I CA 1.481 62.819 61.300 0.064 0.000 1.429 8 I CB 0.507 38.537 38.000 0.051 0.000 1.371 8 I HN 0.970 nan 8.210 nan 0.000 0.569 9 G N 4.124 112.942 108.800 0.030 0.000 2.241 9 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 9 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 9 G C 0.175 175.085 174.900 0.017 0.000 0.998 9 G CA -0.364 44.745 45.100 0.015 0.000 0.621 9 G HN 0.616 nan 8.290 nan 0.000 0.519 10 E N 0.614 120.832 120.200 0.030 0.000 2.343 10 E HA 0.431 4.781 4.350 -0.000 0.000 0.269 10 E C 0.703 177.325 176.600 0.037 0.000 1.047 10 E CA -0.765 55.652 56.400 0.028 0.000 0.874 10 E CB 0.872 30.588 29.700 0.026 0.000 1.033 10 E HN 0.358 nan 8.360 nan 0.000 0.409 11 R N 2.367 122.889 120.500 0.035 0.000 2.570 11 R HA -0.001 4.339 4.340 -0.000 0.000 0.277 11 R C -0.498 175.861 176.300 0.099 0.000 1.039 11 R CA -0.223 55.917 56.100 0.067 0.000 1.065 11 R CB 0.270 30.605 30.300 0.057 0.000 0.964 11 R HN 0.438 nan 8.270 nan 0.000 0.428 12 F N 6.707 126.661 119.950 0.006 0.000 2.608 12 F HA 0.118 4.645 4.527 -0.000 0.000 0.380 12 F C -1.674 174.136 175.800 0.016 0.000 1.083 12 F CA -1.438 56.568 58.000 0.009 0.000 1.266 12 F CB 0.458 39.495 39.000 0.062 0.000 1.076 12 F HN 0.528 nan 8.300 nan 0.000 0.574 13 P HA -0.123 nan 4.420 nan 0.000 0.256 13 P C -0.836 176.415 177.300 -0.082 0.000 1.173 13 P CA 0.388 63.301 63.100 -0.312 0.000 0.768 13 P CB 0.236 31.651 31.700 -0.476 0.000 0.758 14 E N 4.535 124.747 120.200 0.019 0.000 2.417 14 E HA 0.194 4.543 4.350 -0.000 0.000 0.261 14 E C -0.201 176.429 176.600 0.049 0.000 1.000 14 E CA 0.133 56.579 56.400 0.077 0.000 0.919 14 E CB 0.081 29.812 29.700 0.052 0.000 0.955 14 E HN 0.382 nan 8.360 nan 0.000 0.455 15 M N 1.871 121.522 119.600 0.086 0.000 2.426 15 M HA 0.402 4.882 4.480 -0.000 0.000 0.289 15 M C -1.316 175.015 176.300 0.051 0.000 1.168 15 M CA -0.870 54.464 55.300 0.056 0.000 0.933 15 M CB 1.821 34.453 32.600 0.053 0.000 1.750 15 M HN 0.132 nan 8.290 nan 0.000 0.494 16 E N 2.361 122.576 120.200 0.024 0.000 2.229 16 E HA 0.557 4.906 4.350 -0.000 0.000 0.283 16 E C -0.876 175.727 176.600 0.005 0.000 1.030 16 E CA -0.575 55.829 56.400 0.007 0.000 0.836 16 E CB 2.258 31.958 29.700 0.001 0.000 1.068 16 E HN 0.594 nan 8.360 nan 0.000 0.401 17 V N 0.416 120.325 119.914 -0.008 0.000 2.735 17 V HA 0.519 4.639 4.120 -0.000 0.000 0.310 17 V C -0.173 175.906 176.094 -0.025 0.000 1.061 17 V CA -0.848 61.448 62.300 -0.007 0.000 0.913 17 V CB 1.956 33.782 31.823 0.005 0.000 1.005 17 V HN 0.472 nan 8.190 nan 0.000 0.428 18 T N 3.748 118.291 114.554 -0.018 0.000 2.744 18 T HA 0.614 4.963 4.350 -0.000 0.000 0.291 18 T C 0.350 175.042 174.700 -0.015 0.000 0.957 18 T CA 0.229 62.313 62.100 -0.027 0.000 1.002 18 T CB 0.830 69.677 68.868 -0.034 0.000 0.919 18 T HN 1.238 nan 8.240 nan 0.000 0.468 19 T N -0.795 113.749 114.554 -0.017 0.000 2.949 19 T HA 0.369 4.719 4.350 -0.000 0.000 0.287 19 T C 0.803 175.521 174.700 0.029 0.000 1.034 19 T CA -0.897 61.209 62.100 0.010 0.000 1.018 19 T CB 1.338 70.182 68.868 -0.040 0.000 1.135 19 T HN 0.435 nan 8.240 nan 0.000 0.532 20 D N -1.164 119.281 120.400 0.076 0.000 2.378 20 D HA -0.068 4.571 4.640 -0.000 0.000 0.227 20 D C 1.015 177.442 176.300 0.212 0.000 1.012 20 D CA 0.770 54.830 54.000 0.100 0.000 0.905 20 D CB -0.641 40.244 40.800 0.141 0.000 0.895 20 D HN 0.847 nan 8.370 nan 0.000 0.532 21 H N -0.932 118.127 119.070 -0.018 0.000 2.705 21 H HA 0.418 4.973 4.556 -0.000 0.000 0.269 21 H C 0.955 176.260 175.328 -0.039 0.000 0.998 21 H CA -0.138 55.895 56.048 -0.024 0.000 1.193 21 H CB 1.027 30.778 29.762 -0.018 0.000 1.485 21 H HN 0.300 nan 8.280 nan 0.000 0.521 22 G N 0.576 109.418 108.800 0.069 0.000 2.353 22 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.615 22 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.615 22 G C -1.252 173.632 174.900 -0.027 0.000 1.280 22 G CA -0.741 44.364 45.100 0.008 0.000 1.000 22 G HN 0.037 nan 8.290 nan 0.000 0.516 23 V N 1.089 120.982 119.914 -0.035 0.000 2.488 23 V HA 0.598 4.718 4.120 -0.000 0.000 0.277 23 V C 0.975 177.021 176.094 -0.080 0.000 1.046 23 V CA 0.608 62.879 62.300 -0.048 0.000 0.986 23 V CB 0.434 32.240 31.823 -0.029 0.000 0.989 23 V HN 1.050 nan 8.190 nan 0.000 0.475 24 I N 1.692 122.189 120.570 -0.122 0.000 3.145 24 I HA 0.704 4.873 4.170 -0.000 0.000 0.313 24 I C -0.693 175.358 176.117 -0.110 0.000 1.122 24 I CA -1.238 59.956 61.300 -0.177 0.000 0.987 24 I CB 2.270 39.975 38.000 -0.492 0.000 1.236 24 I HN 0.401 nan 8.210 nan 0.000 0.453 25 K N 3.321 123.677 120.400 -0.074 0.000 2.265 25 K HA 0.640 4.960 4.320 -0.000 0.000 0.267 25 K C -1.495 175.087 176.600 -0.030 0.000 0.994 25 K CA -0.553 55.719 56.287 -0.026 0.000 0.860 25 K CB 1.183 33.685 32.500 0.002 0.000 1.099 25 K HN 0.641 nan 8.250 nan 0.000 0.448 26 L N 6.386 127.619 121.223 0.017 0.000 2.322 26 L HA 0.429 4.769 4.340 -0.000 0.000 0.279 26 L C -1.509 175.486 176.870 0.208 0.000 1.036 26 L CA -2.068 52.800 54.840 0.048 0.000 0.807 26 L CB 1.770 43.880 42.059 0.085 0.000 1.226 26 L HN 0.616 nan 8.230 nan 0.000 0.433 27 P HA 0.013 nan 4.420 nan 0.000 0.249 27 P C 0.195 177.561 177.300 0.111 0.000 1.229 27 P CA 0.219 63.431 63.100 0.186 0.000 0.788 27 P CB 0.344 32.268 31.700 0.374 0.000 1.072 28 D N -0.038 120.404 120.400 0.069 0.000 2.149 28 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 28 D C 1.868 178.140 176.300 -0.045 0.000 1.001 28 D CA 1.437 55.452 54.000 0.025 0.000 0.849 28 D CB -1.271 39.539 40.800 0.016 0.000 0.939 28 D HN 0.343 nan 8.370 nan 0.000 0.449 29 H N -1.254 117.670 119.070 -0.243 0.000 2.390 29 H HA -0.181 4.375 4.556 -0.000 0.000 0.298 29 H C 1.435 176.460 175.328 -0.506 0.000 1.106 29 H CA 1.734 57.519 56.048 -0.438 0.000 1.297 29 H CB -0.108 29.234 29.762 -0.701 0.000 1.375 29 H HN 0.314 nan 8.280 nan 0.000 0.509 30 Y N -1.939 118.324 120.300 -0.061 0.000 2.343 30 Y HA 0.005 4.555 4.550 -0.000 0.000 0.294 30 Y C 2.615 178.530 175.900 0.024 0.000 1.122 30 Y CA 0.534 58.620 58.100 -0.023 0.000 1.173 30 Y CB 0.006 38.458 38.460 -0.012 0.000 1.077 30 Y HN 0.009 nan 8.280 nan 0.000 0.542 31 V N -0.604 119.409 119.914 0.166 0.000 2.332 31 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 31 V C 2.230 178.350 176.094 0.044 0.000 1.055 31 V CA 2.266 64.629 62.300 0.105 0.000 1.038 31 V CB -0.867 31.007 31.823 0.085 0.000 0.651 31 V HN 0.344 nan 8.190 nan 0.000 0.450 32 S N -0.445 115.247 115.700 -0.012 0.000 2.402 32 S HA -0.267 4.203 4.470 -0.000 0.000 0.233 32 S C 1.769 176.346 174.600 -0.040 0.000 1.030 32 S CA 1.609 59.781 58.200 -0.047 0.000 1.003 32 S CB -0.294 62.840 63.200 -0.111 0.000 0.813 32 S HN 0.773 nan 8.310 nan 0.000 0.477 33 Q N -0.383 119.398 119.800 -0.032 0.000 2.319 33 Q HA 0.339 4.679 4.340 -0.000 0.000 0.202 33 Q C 1.142 177.183 176.000 0.068 0.000 0.896 33 Q CA 0.291 56.096 55.803 0.002 0.000 0.942 33 Q CB 0.474 29.207 28.738 -0.009 0.000 1.083 33 Q HN 0.497 nan 8.270 nan 0.000 0.510 34 G N 1.727 110.581 108.800 0.090 0.000 2.176 34 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.252 34 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.252 34 G C -0.155 174.867 174.900 0.203 0.000 1.024 34 G CA 0.084 45.259 45.100 0.125 0.000 0.755 34 G HN 0.073 nan 8.290 nan 0.000 0.507 35 K N -0.798 119.747 120.400 0.241 0.000 2.164 35 K HA 0.428 4.748 4.320 -0.000 0.000 0.258 35 K C 0.040 176.884 176.600 0.407 0.000 0.951 35 K CA -0.802 55.681 56.287 0.327 0.000 0.844 35 K CB 1.107 33.803 32.500 0.327 0.000 1.099 35 K HN 0.137 nan 8.250 nan 0.000 0.435 36 W N 2.928 124.292 121.300 0.107 0.000 2.129 36 W HA 0.236 4.896 4.660 -0.000 0.000 0.349 36 W C 0.483 177.037 176.519 0.059 0.000 1.279 36 W CA -0.076 57.301 57.345 0.054 0.000 1.306 36 W CB 0.062 29.521 29.460 -0.001 0.000 1.140 36 W HN 0.442 nan 8.180 nan 0.000 0.613 37 F N -1.097 118.834 119.950 -0.032 0.000 2.613 37 F HA 0.748 5.275 4.527 -0.000 0.000 0.310 37 F C -1.440 174.240 175.800 -0.200 0.000 1.085 37 F CA -1.688 56.128 58.000 -0.307 0.000 0.945 37 F CB 0.742 39.212 39.000 -0.884 0.000 1.298 37 F HN -0.070 nan 8.300 nan 0.000 0.455 38 V N 4.062 123.904 119.914 -0.121 0.000 2.334 38 V HA 0.363 4.483 4.120 -0.000 0.000 0.281 38 V C -0.450 175.621 176.094 -0.038 0.000 1.016 38 V CA -0.614 61.606 62.300 -0.133 0.000 0.832 38 V CB 1.324 33.029 31.823 -0.196 0.000 0.999 38 V HN 0.850 nan 8.190 nan 0.000 0.439 39 L N 7.528 128.791 121.223 0.067 0.000 2.264 39 L HA 0.719 5.058 4.340 -0.000 0.000 0.289 39 L C -0.686 176.324 176.870 0.234 0.000 1.044 39 L CA -0.230 54.691 54.840 0.136 0.000 0.807 39 L CB 0.602 42.777 42.059 0.193 0.000 1.192 39 L HN 0.675 nan 8.230 nan 0.000 0.425 40 F N 2.661 122.574 119.950 -0.061 0.000 2.577 40 F HA 0.854 5.381 4.527 -0.000 0.000 0.318 40 F C -0.507 175.349 175.800 0.094 0.000 1.065 40 F CA -0.686 57.297 58.000 -0.027 0.000 0.929 40 F CB 1.446 40.309 39.000 -0.229 0.000 1.237 40 F HN 0.437 nan 8.300 nan 0.000 0.468 41 S N 0.858 116.678 115.700 0.201 0.000 2.648 41 S HA 0.739 5.209 4.470 -0.000 0.000 0.305 41 S C -1.360 173.451 174.600 0.351 0.000 1.094 41 S CA -0.559 57.742 58.200 0.168 0.000 0.983 41 S CB 1.654 64.966 63.200 0.187 0.000 1.101 41 S HN 1.193 nan 8.310 nan 0.000 0.514 42 H N -1.026 118.170 119.070 0.210 0.000 2.930 42 H HA 0.473 5.029 4.556 -0.000 0.000 0.371 42 H C -2.952 172.474 175.328 0.163 0.000 1.169 42 H CA -1.889 54.313 56.048 0.258 0.000 1.157 42 H CB 1.075 31.096 29.762 0.432 0.000 1.789 42 H HN 0.384 nan 8.280 nan 0.000 0.547 43 P HA -0.030 nan 4.420 nan 0.000 0.215 43 P C 0.165 177.388 177.300 -0.129 0.000 1.157 43 P CA 1.750 64.859 63.100 0.016 0.000 0.868 43 P CB 0.353 32.069 31.700 0.027 0.000 0.788 44 A N -0.739 122.003 122.820 -0.129 0.000 2.513 44 A HA 0.400 4.719 4.320 -0.000 0.000 0.296 44 A C -1.189 176.205 177.584 -0.317 0.000 1.052 44 A CA -0.661 51.234 52.037 -0.237 0.000 0.714 44 A CB 0.702 19.469 19.000 -0.388 0.000 1.279 44 A HN -0.157 nan 8.150 nan 0.000 0.397 45 D N 0.600 120.678 120.400 -0.536 0.000 2.419 45 D HA 0.332 4.971 4.640 -0.000 0.000 0.236 45 D C 0.418 176.109 176.300 -1.014 0.000 1.165 45 D CA 0.991 54.109 54.000 -1.470 0.000 0.882 45 D CB -0.224 40.030 40.800 -0.910 0.000 1.201 45 D HN 0.581 nan 8.370 nan 0.000 0.443 46 F N -1.929 117.137 119.950 -1.472 0.000 3.074 46 F HA -0.263 4.263 4.527 -0.000 0.000 0.289 46 F C 0.668 176.224 175.800 -0.406 0.000 0.863 46 F CA 0.791 58.383 58.000 -0.681 0.000 1.121 46 F CB -2.017 36.694 39.000 -0.481 0.000 1.169 46 F HN 0.327 nan 8.300 nan 0.000 0.570 47 T N -3.043 111.368 114.554 -0.238 0.000 2.907 47 T HA 0.590 4.940 4.350 -0.000 0.000 0.292 47 T C -1.502 173.220 174.700 0.036 0.000 1.043 47 T CA -1.539 60.513 62.100 -0.081 0.000 1.003 47 T CB 3.048 71.865 68.868 -0.086 0.000 1.084 47 T HN -0.206 nan 8.240 nan 0.000 0.483 48 P HA 0.012 nan 4.420 nan 0.000 0.217 48 P C 1.675 179.059 177.300 0.141 0.000 1.154 48 P CA 0.462 63.619 63.100 0.096 0.000 0.841 48 P CB -0.076 31.665 31.700 0.069 0.000 0.788 49 V N 0.519 120.511 119.914 0.129 0.000 2.358 49 V HA -0.227 3.892 4.120 -0.000 0.000 0.246 49 V C 2.914 179.141 176.094 0.222 0.000 1.047 49 V CA 1.958 64.347 62.300 0.148 0.000 1.035 49 V CB -1.556 30.343 31.823 0.127 0.000 0.658 49 V HN 0.154 nan 8.190 nan 0.000 0.452 50 C N -0.250 119.213 119.300 0.271 0.000 2.413 50 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 50 C C 2.970 178.286 174.990 0.543 0.000 1.248 50 C CA 1.726 61.002 59.018 0.430 0.000 1.742 50 C CB -1.421 26.553 27.740 0.390 0.000 2.017 50 C HN 0.611 nan 8.230 nan 0.000 0.481 51 T N 1.103 115.946 114.554 0.480 0.000 2.708 51 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 51 T C 1.965 176.809 174.700 0.239 0.000 1.037 51 T CA 2.423 64.725 62.100 0.337 0.000 1.146 51 T CB -0.692 68.356 68.868 0.300 0.000 0.865 51 T HN 0.845 nan 8.240 nan 0.000 0.435 52 T N 0.831 115.515 114.554 0.217 0.000 2.788 52 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 52 T C 1.748 176.531 174.700 0.139 0.000 1.044 52 T CA 1.332 63.525 62.100 0.154 0.000 1.139 52 T CB -0.358 68.578 68.868 0.114 0.000 0.867 52 T HN 0.476 nan 8.240 nan 0.000 0.454 53 E N -0.019 120.300 120.200 0.198 0.000 2.107 53 E HA 0.053 4.402 4.350 -0.000 0.000 0.191 53 E C 1.802 178.539 176.600 0.228 0.000 0.982 53 E CA 0.789 57.276 56.400 0.144 0.000 0.809 53 E CB -0.243 29.585 29.700 0.213 0.000 0.756 53 E HN 0.514 nan 8.360 nan 0.000 0.459 54 F N 0.500 120.571 119.950 0.201 0.000 2.134 54 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 54 F C 2.271 178.157 175.800 0.143 0.000 1.097 54 F CA 0.833 58.949 58.000 0.194 0.000 1.264 54 F CB -0.399 38.491 39.000 -0.184 0.000 1.001 54 F HN -0.115 nan 8.300 nan 0.000 0.479 55 V N -1.438 118.597 119.914 0.201 0.000 2.427 55 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 55 V C 2.487 178.640 176.094 0.099 0.000 1.051 55 V CA 1.935 64.307 62.300 0.119 0.000 1.048 55 V CB -0.792 31.084 31.823 0.089 0.000 0.666 55 V HN 0.394 nan 8.190 nan 0.000 0.456 56 S N -0.525 115.201 115.700 0.044 0.000 2.356 56 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 56 S C 1.892 176.443 174.600 -0.080 0.000 1.032 56 S CA 1.736 59.893 58.200 -0.072 0.000 1.005 56 S CB -0.415 62.660 63.200 -0.208 0.000 0.867 56 S HN 0.527 nan 8.310 nan 0.000 0.449 57 F N 1.628 121.540 119.950 -0.063 0.000 2.186 57 F HA 0.037 4.564 4.527 -0.000 0.000 0.299 57 F C 2.595 178.497 175.800 0.170 0.000 1.090 57 F CA 0.894 58.845 58.000 -0.082 0.000 1.307 57 F CB -0.499 38.253 39.000 -0.412 0.000 1.019 57 F HN 0.295 nan 8.300 nan 0.000 0.489 58 A N 0.212 123.294 122.820 0.436 0.000 1.902 58 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 58 A C 2.247 179.988 177.584 0.263 0.000 1.181 58 A CA 1.332 53.582 52.037 0.355 0.000 0.623 58 A CB -0.565 18.541 19.000 0.178 0.000 0.818 58 A HN 0.271 nan 8.150 nan 0.000 0.443 59 R N -0.778 119.827 120.500 0.175 0.000 2.120 59 R HA -0.041 4.299 4.340 -0.000 0.000 0.234 59 R C 1.637 178.022 176.300 0.142 0.000 1.123 59 R CA 1.331 57.505 56.100 0.123 0.000 0.975 59 R CB -0.179 30.158 30.300 0.062 0.000 0.866 59 R HN 0.437 nan 8.270 nan 0.000 0.446 60 R N -0.711 119.894 120.500 0.175 0.000 2.359 60 R HA 0.012 4.352 4.340 -0.000 0.000 0.231 60 R C 1.228 177.725 176.300 0.329 0.000 0.913 60 R CA -0.077 56.115 56.100 0.152 0.000 1.075 60 R CB 0.034 30.359 30.300 0.042 0.000 1.087 60 R HN 0.203 nan 8.270 nan 0.000 0.515 61 Y N 1.678 122.135 120.300 0.261 0.000 2.181 61 Y HA -0.252 4.297 4.550 -0.000 0.000 0.288 61 Y C 2.256 178.292 175.900 0.227 0.000 1.146 61 Y CA 1.813 60.090 58.100 0.295 0.000 1.164 61 Y CB 0.139 38.762 38.460 0.271 0.000 0.982 61 Y HN -0.026 nan 8.280 nan 0.000 0.515 62 E N 0.554 120.856 120.200 0.171 0.000 2.077 62 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 62 E C 1.679 178.269 176.600 -0.016 0.000 0.989 62 E CA 1.891 58.317 56.400 0.043 0.000 0.800 62 E CB -0.446 29.308 29.700 0.090 0.000 0.746 62 E HN 0.498 nan 8.360 nan 0.000 0.452 63 D N -0.835 119.553 120.400 -0.020 0.000 2.117 63 D HA -0.135 4.504 4.640 -0.000 0.000 0.197 63 D C 1.767 177.948 176.300 -0.197 0.000 0.987 63 D CA 0.867 54.804 54.000 -0.104 0.000 0.829 63 D CB -0.396 40.295 40.800 -0.182 0.000 0.961 63 D HN 0.254 nan 8.370 nan 0.000 0.460 64 F N 1.068 120.931 119.950 -0.146 0.000 2.102 64 F HA -0.145 4.381 4.527 -0.000 0.000 0.298 64 F C 2.646 178.330 175.800 -0.193 0.000 1.105 64 F CA 0.825 58.717 58.000 -0.179 0.000 1.239 64 F CB -0.098 38.792 39.000 -0.183 0.000 0.991 64 F HN -0.120 nan 8.300 nan 0.000 0.474 65 Q N 0.164 119.907 119.800 -0.094 0.000 2.084 65 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 65 Q C 2.284 178.251 176.000 -0.054 0.000 0.978 65 Q CA 1.360 57.082 55.803 -0.135 0.000 0.844 65 Q CB -0.651 27.937 28.738 -0.250 0.000 0.898 65 Q HN 0.432 nan 8.270 nan 0.000 0.426 66 R N 0.609 121.080 120.500 -0.048 0.000 2.127 66 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 66 R C 2.020 178.300 176.300 -0.033 0.000 1.134 66 R CA 0.928 57.011 56.100 -0.029 0.000 0.975 66 R CB -0.131 30.156 30.300 -0.022 0.000 0.865 66 R HN 0.208 nan 8.270 nan 0.000 0.447 67 L N -0.268 120.924 121.223 -0.052 0.000 2.554 67 L HA 0.178 4.518 4.340 -0.000 0.000 0.226 67 L C 0.941 177.763 176.870 -0.080 0.000 1.137 67 L CA 0.509 55.298 54.840 -0.084 0.000 0.863 67 L CB 0.169 42.150 42.059 -0.131 0.000 0.985 67 L HN 0.603 nan 8.230 nan 0.000 0.451 68 G N 0.831 109.620 108.800 -0.019 0.000 2.212 68 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.255 68 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.255 68 G C -0.218 174.735 174.900 0.088 0.000 1.062 68 G CA 0.042 45.164 45.100 0.037 0.000 0.815 68 G HN 0.116 nan 8.290 nan 0.000 0.497 69 V N 0.460 120.423 119.914 0.082 0.000 2.444 69 V HA 0.505 4.625 4.120 -0.000 0.000 0.294 69 V C -0.248 175.892 176.094 0.077 0.000 1.022 69 V CA -1.154 61.230 62.300 0.140 0.000 0.850 69 V CB 1.860 33.805 31.823 0.204 0.000 0.992 69 V HN 0.264 nan 8.190 nan 0.000 0.426 70 D N 3.366 123.795 120.400 0.049 0.000 2.340 70 D HA 0.658 5.298 4.640 -0.000 0.000 0.251 70 D C -0.429 175.752 176.300 -0.198 0.000 1.080 70 D CA -0.142 53.846 54.000 -0.020 0.000 0.971 70 D CB 2.067 42.913 40.800 0.076 0.000 1.137 70 D HN 0.304 nan 8.370 nan 0.000 0.475 71 L N 1.270 122.364 121.223 -0.214 0.000 2.342 71 L HA 0.630 4.970 4.340 -0.000 0.000 0.271 71 L C -0.383 176.327 176.870 -0.267 0.000 1.008 71 L CA -0.851 53.714 54.840 -0.458 0.000 0.818 71 L CB 2.212 43.686 42.059 -0.974 0.000 1.296 71 L HN 0.210 nan 8.230 nan 0.000 0.427 72 I N 0.793 121.205 120.570 -0.265 0.000 2.610 72 I HA 0.603 4.773 4.170 -0.000 0.000 0.289 72 I C -0.181 175.725 176.117 -0.352 0.000 1.163 72 I CA -0.119 61.087 61.300 -0.155 0.000 1.044 72 I CB 1.881 39.810 38.000 -0.118 0.000 1.251 72 I HN 0.627 nan 8.210 nan 0.000 0.424 73 G N 5.840 114.423 108.800 -0.363 0.000 2.531 73 G HA2 0.702 4.662 3.960 -0.000 0.000 0.313 73 G HA3 0.702 4.662 3.960 -0.000 0.000 0.313 73 G C -1.614 173.134 174.900 -0.253 0.000 1.238 73 G CA -0.540 44.121 45.100 -0.732 0.000 0.994 73 G HN 0.663 nan 8.290 nan 0.000 0.493 74 L N 0.119 121.268 121.223 -0.123 0.000 2.641 74 L HA 0.629 4.969 4.340 -0.000 0.000 0.261 74 L C -0.288 176.558 176.870 -0.039 0.000 0.926 74 L CA -0.271 54.564 54.840 -0.008 0.000 0.917 74 L CB 1.617 43.680 42.059 0.007 0.000 1.361 74 L HN 1.000 nan 8.230 nan 0.000 0.417 75 S N 2.222 117.900 115.700 -0.036 0.000 2.685 75 S HA 0.594 5.064 4.470 -0.000 0.000 0.282 75 S C 0.591 175.193 174.600 0.003 0.000 1.159 75 S CA -0.133 57.963 58.200 -0.174 0.000 0.833 75 S CB 1.221 64.074 63.200 -0.578 0.000 1.151 75 S HN 1.587 nan 8.310 nan 0.000 0.485 76 V N -1.477 118.433 119.914 -0.007 0.000 3.510 76 V HA 0.215 4.335 4.120 -0.000 0.000 0.270 76 V C 0.109 176.199 176.094 -0.008 0.000 1.201 76 V CA 0.296 62.596 62.300 0.000 0.000 1.166 76 V CB -1.474 30.333 31.823 -0.027 0.000 0.825 76 V HN 0.709 nan 8.190 nan 0.000 0.484 77 D N 2.135 122.536 120.400 0.000 0.000 2.358 77 D HA 0.264 4.904 4.640 -0.000 0.000 0.244 77 D C 0.683 176.817 176.300 -0.276 0.000 1.163 77 D CA 0.754 54.712 54.000 -0.070 0.000 0.945 77 D CB 1.602 42.392 40.800 -0.015 0.000 1.152 77 D HN 0.574 nan 8.370 nan 0.000 0.451 78 S N -0.598 114.959 115.700 -0.239 0.000 2.624 78 S HA 0.095 4.565 4.470 -0.000 0.000 0.263 78 S C 1.295 175.562 174.600 -0.554 0.000 1.287 78 S CA -0.825 57.218 58.200 -0.261 0.000 0.990 78 S CB 1.108 64.329 63.200 0.035 0.000 0.950 78 S HN 0.245 nan 8.310 nan 0.000 0.561 79 V N 1.069 120.673 119.914 -0.515 0.000 2.490 79 V HA -0.124 3.996 4.120 -0.000 0.000 0.250 79 V C 1.926 177.786 176.094 -0.390 0.000 1.061 79 V CA 1.865 63.871 62.300 -0.490 0.000 1.064 79 V CB -1.320 30.212 31.823 -0.484 0.000 0.670 79 V HN 0.842 nan 8.190 nan 0.000 0.461 80 F N 0.048 119.982 119.950 -0.027 0.000 2.134 80 F HA -0.153 4.373 4.527 -0.000 0.000 0.299 80 F C 2.713 178.567 175.800 0.090 0.000 1.097 80 F CA 1.597 59.618 58.000 0.035 0.000 1.264 80 F CB -0.901 38.111 39.000 0.019 0.000 1.001 80 F HN 0.000 nan 8.300 nan 0.000 0.479 81 S N -0.951 114.873 115.700 0.208 0.000 2.356 81 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 81 S C 1.863 176.657 174.600 0.323 0.000 1.032 81 S CA 1.283 59.636 58.200 0.255 0.000 1.005 81 S CB -0.437 62.851 63.200 0.147 0.000 0.867 81 S HN 0.355 nan 8.310 nan 0.000 0.449 82 H N 1.340 120.491 119.070 0.135 0.000 2.319 82 H HA -0.025 4.530 4.556 -0.000 0.000 0.297 82 H C 2.115 177.520 175.328 0.129 0.000 1.097 82 H CA 1.317 57.444 56.048 0.132 0.000 1.285 82 H CB -0.820 28.976 29.762 0.057 0.000 1.368 82 H HN 0.381 nan 8.280 nan 0.000 0.495 83 I N 0.444 121.159 120.570 0.241 0.000 2.179 83 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 83 I C 2.308 178.554 176.117 0.215 0.000 1.088 83 I CA 1.091 62.497 61.300 0.176 0.000 1.357 83 I CB -0.177 37.906 38.000 0.138 0.000 1.051 83 I HN 0.071 nan 8.210 nan 0.000 0.409 84 K N -0.005 120.577 120.400 0.303 0.000 2.097 84 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 84 K C 1.782 178.667 176.600 0.476 0.000 1.049 84 K CA 1.345 57.872 56.287 0.401 0.000 0.933 84 K CB -0.668 32.120 32.500 0.480 0.000 0.717 84 K HN 0.424 nan 8.250 nan 0.000 0.442 85 W N 2.544 123.860 121.300 0.027 0.000 2.381 85 W HA -0.106 4.553 4.660 -0.000 0.000 0.301 85 W C 1.742 178.158 176.519 -0.171 0.000 1.205 85 W CA 1.233 58.269 57.345 -0.516 0.000 1.285 85 W CB -0.234 28.769 29.460 -0.762 0.000 1.133 85 W HN 0.006 nan 8.180 nan 0.000 0.521 86 K N -0.017 120.351 120.400 -0.053 0.000 2.057 86 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 86 K C 1.914 178.495 176.600 -0.032 0.000 1.049 86 K CA 1.904 58.086 56.287 -0.176 0.000 0.931 86 K CB -0.383 32.035 32.500 -0.138 0.000 0.714 86 K HN 0.210 nan 8.250 nan 0.000 0.440 87 E N -0.211 120.045 120.200 0.093 0.000 2.058 87 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 87 E C 1.756 178.468 176.600 0.187 0.000 0.997 87 E CA 1.359 57.836 56.400 0.129 0.000 0.801 87 E CB -0.167 29.643 29.700 0.184 0.000 0.746 87 E HN 0.417 nan 8.360 nan 0.000 0.450 88 W N 1.296 122.673 121.300 0.129 0.000 2.358 88 W HA -0.144 4.516 4.660 -0.000 0.000 0.303 88 W C 1.872 178.479 176.519 0.146 0.000 1.208 88 W CA 1.310 58.798 57.345 0.239 0.000 1.274 88 W CB -0.104 29.539 29.460 0.305 0.000 1.138 88 W HN -0.051 nan 8.180 nan 0.000 0.515 89 I N 0.232 120.977 120.570 0.292 0.000 2.252 89 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 89 I C 2.424 178.488 176.117 -0.088 0.000 1.102 89 I CA 1.892 63.246 61.300 0.090 0.000 1.385 89 I CB -0.704 37.218 38.000 -0.130 0.000 1.064 89 I HN 0.063 nan 8.210 nan 0.000 0.414 90 E N 1.125 121.273 120.200 -0.088 0.000 2.051 90 E HA -0.285 4.065 4.350 -0.000 0.000 0.192 90 E C 2.387 178.893 176.600 -0.156 0.000 0.991 90 E CA 1.280 57.617 56.400 -0.105 0.000 0.799 90 E CB 0.012 29.664 29.700 -0.079 0.000 0.748 90 E HN 0.270 nan 8.360 nan 0.000 0.449 91 R N -0.683 119.699 120.500 -0.196 0.000 2.066 91 R HA -0.130 4.209 4.340 -0.000 0.000 0.232 91 R C 2.186 178.174 176.300 -0.520 0.000 1.131 91 R CA 1.736 57.636 56.100 -0.333 0.000 0.955 91 R CB -0.127 29.963 30.300 -0.350 0.000 0.851 91 R HN 0.380 nan 8.270 nan 0.000 0.432 92 H N -0.932 117.774 119.070 -0.607 0.000 2.486 92 H HA 0.093 4.648 4.556 -0.000 0.000 0.287 92 H C 1.901 176.979 175.328 -0.418 0.000 1.010 92 H CA 1.151 56.797 56.048 -0.669 0.000 1.324 92 H CB 0.540 29.502 29.762 -1.334 0.000 1.446 92 H HN 0.264 nan 8.280 nan 0.000 0.537 93 I N -0.723 119.713 120.570 -0.225 0.000 3.708 93 I HA 0.119 4.289 4.170 -0.000 0.000 0.302 93 I C 1.417 177.486 176.117 -0.081 0.000 1.255 93 I CA 0.579 61.827 61.300 -0.087 0.000 1.362 93 I CB 0.618 38.623 38.000 0.008 0.000 1.100 93 I HN 0.238 nan 8.210 nan 0.000 0.434 94 G N 2.119 110.852 108.800 -0.113 0.000 2.147 94 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.244 94 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.244 94 G C 0.011 174.875 174.900 -0.060 0.000 1.005 94 G CA -0.000 45.046 45.100 -0.090 0.000 0.713 94 G HN 0.179 nan 8.290 nan 0.000 0.515 95 V N 0.660 120.539 119.914 -0.058 0.000 2.448 95 V HA 0.546 4.665 4.120 -0.000 0.000 0.295 95 V C 0.733 176.784 176.094 -0.072 0.000 1.025 95 V CA -0.962 61.312 62.300 -0.043 0.000 0.859 95 V CB 1.711 33.523 31.823 -0.018 0.000 0.988 95 V HN 0.437 nan 8.190 nan 0.000 0.431 96 R N 4.850 125.308 120.500 -0.071 0.000 2.308 96 R HA 0.430 4.770 4.340 -0.000 0.000 0.305 96 R C -0.793 175.417 176.300 -0.149 0.000 1.053 96 R CA -0.653 55.386 56.100 -0.102 0.000 0.957 96 R CB 0.670 30.922 30.300 -0.080 0.000 1.022 96 R HN 0.536 nan 8.270 nan 0.000 0.461 97 I N 8.352 128.786 120.570 -0.228 0.000 2.301 97 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 97 I C -1.420 174.437 176.117 -0.433 0.000 1.046 97 I CA -2.555 58.510 61.300 -0.393 0.000 1.282 97 I CB 1.153 38.852 38.000 -0.501 0.000 1.409 97 I HN 0.599 nan 8.210 nan 0.000 0.484 98 P HA 0.030 nan 4.420 nan 0.000 0.239 98 P C 0.059 177.264 177.300 -0.157 0.000 1.188 98 P CA 0.495 63.393 63.100 -0.336 0.000 0.794 98 P CB 0.186 31.529 31.700 -0.595 0.000 0.937 99 F N 0.511 120.364 119.950 -0.161 0.000 2.440 99 F HA 0.792 5.319 4.527 -0.000 0.000 0.328 99 F C -2.658 172.953 175.800 -0.314 0.000 1.070 99 F CA -3.803 54.133 58.000 -0.107 0.000 1.011 99 F CB -0.515 38.467 39.000 -0.030 0.000 1.226 99 F HN -0.317 nan 8.300 nan 0.000 0.491 100 P HA 0.350 nan 4.420 nan 0.000 0.274 100 P C -0.832 176.378 177.300 -0.149 0.000 1.237 100 P CA -0.078 62.645 63.100 -0.628 0.000 0.793 100 P CB 1.733 33.120 31.700 -0.522 0.000 0.977 101 I N 1.982 122.463 120.570 -0.148 0.000 2.466 101 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 101 I C 0.594 176.712 176.117 0.003 0.000 1.026 101 I CA -1.152 60.085 61.300 -0.105 0.000 1.078 101 I CB 1.688 39.464 38.000 -0.373 0.000 1.249 101 I HN 0.150 nan 8.210 nan 0.000 0.429 102 I N 4.992 125.579 120.570 0.029 0.000 2.618 102 I HA 0.196 4.365 4.170 -0.000 0.000 0.284 102 I C 0.757 177.031 176.117 0.261 0.000 1.146 102 I CA 0.182 61.537 61.300 0.092 0.000 1.425 102 I CB 0.792 38.818 38.000 0.043 0.000 1.383 102 I HN 0.642 nan 8.210 nan 0.000 0.562 103 A N 4.663 127.586 122.820 0.172 0.000 2.260 103 A HA 0.385 4.705 4.320 -0.000 0.000 0.314 103 A C -0.260 177.329 177.584 0.009 0.000 1.257 103 A CA -0.317 51.747 52.037 0.045 0.000 0.871 103 A CB 0.412 19.307 19.000 -0.175 0.000 1.166 103 A HN 0.731 nan 8.150 nan 0.000 0.522 104 D N 3.054 123.461 120.400 0.012 0.000 2.938 104 D HA 0.275 4.915 4.640 -0.000 0.000 0.369 104 D C -2.614 173.679 176.300 -0.012 0.000 1.301 104 D CA -1.529 52.475 54.000 0.006 0.000 0.805 104 D CB 0.761 41.576 40.800 0.025 0.000 1.161 104 D HN 0.288 nan 8.370 nan 0.000 0.474 105 P HA 0.101 nan 4.420 nan 0.000 0.271 105 P C 0.363 177.650 177.300 -0.022 0.000 1.216 105 P CA 0.312 63.397 63.100 -0.026 0.000 0.771 105 P CB 1.473 33.161 31.700 -0.021 0.000 0.864 106 Q N 1.732 121.514 119.800 -0.029 0.000 2.676 106 Q HA -0.159 4.181 4.340 -0.000 0.000 0.154 106 Q C 1.008 176.995 176.000 -0.023 0.000 0.594 106 Q CA 1.382 57.170 55.803 -0.025 0.000 1.222 106 Q CB -2.172 26.556 28.738 -0.016 0.000 1.001 106 Q HN 0.958 nan 8.270 nan 0.000 1.091 107 G N 0.056 108.844 108.800 -0.019 0.000 2.198 107 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.260 107 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.260 107 G C 0.637 175.538 174.900 0.002 0.000 1.025 107 G CA 1.493 46.588 45.100 -0.008 0.000 0.769 107 G HN 0.401 nan 8.290 nan 0.000 0.507 108 T N -0.317 114.237 114.554 -0.000 0.000 2.737 108 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 108 T C 2.571 177.272 174.700 0.002 0.000 1.038 108 T CA 1.654 63.753 62.100 -0.001 0.000 1.144 108 T CB -0.122 68.744 68.868 -0.004 0.000 0.866 108 T HN 0.309 nan 8.240 nan 0.000 0.434 109 V N 1.811 121.731 119.914 0.010 0.000 2.358 109 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 109 V C 2.953 179.063 176.094 0.027 0.000 1.047 109 V CA 1.462 63.770 62.300 0.013 0.000 1.035 109 V CB -1.334 30.507 31.823 0.030 0.000 0.658 109 V HN 0.525 nan 8.190 nan 0.000 0.452 110 A N 0.029 122.878 122.820 0.047 0.000 1.892 110 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 110 A C 2.406 180.041 177.584 0.084 0.000 1.188 110 A CA 2.455 54.542 52.037 0.083 0.000 0.631 110 A CB -0.627 18.416 19.000 0.072 0.000 0.822 110 A HN 0.472 nan 8.150 nan 0.000 0.447 111 R N -1.217 119.311 120.500 0.046 0.000 2.073 111 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 111 R C 2.487 178.801 176.300 0.023 0.000 1.134 111 R CA 1.791 57.911 56.100 0.033 0.000 0.952 111 R CB -0.210 30.097 30.300 0.011 0.000 0.850 111 R HN 0.498 nan 8.270 nan 0.000 0.433 112 R N 0.436 120.934 120.500 -0.002 0.000 2.120 112 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 112 R C 1.589 177.859 176.300 -0.050 0.000 1.123 112 R CA 1.281 57.356 56.100 -0.040 0.000 0.975 112 R CB -0.090 30.166 30.300 -0.073 0.000 0.866 112 R HN 0.248 nan 8.270 nan 0.000 0.446 113 L N -0.854 120.366 121.223 -0.004 0.000 2.592 113 L HA 0.325 4.665 4.340 -0.000 0.000 0.227 113 L C 0.877 177.939 176.870 0.321 0.000 1.127 113 L CA 0.276 55.158 54.840 0.070 0.000 0.884 113 L CB 0.172 42.223 42.059 -0.013 0.000 1.065 113 L HN 0.500 nan 8.230 nan 0.000 0.457 114 G N 1.038 109.960 108.800 0.204 0.000 2.246 114 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.273 114 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.273 114 G C 0.555 175.655 174.900 0.334 0.000 1.055 114 G CA 0.188 45.403 45.100 0.192 0.000 0.851 114 G HN 0.370 nan 8.290 nan 0.000 0.500 115 L N -1.074 120.357 121.223 0.347 0.000 2.592 115 L HA 0.350 4.690 4.340 -0.000 0.000 0.227 115 L C 1.199 178.272 176.870 0.339 0.000 1.127 115 L CA 0.098 55.173 54.840 0.393 0.000 0.884 115 L CB 0.198 42.457 42.059 0.334 0.000 1.065 115 L HN 0.243 nan 8.230 nan 0.000 0.457 116 L N 0.226 121.621 121.223 0.286 0.000 2.259 116 L HA 0.296 4.636 4.340 -0.000 0.000 0.288 116 L C 0.269 177.293 176.870 0.256 0.000 1.051 116 L CA -0.155 54.815 54.840 0.217 0.000 0.824 116 L CB 0.440 42.560 42.059 0.103 0.000 1.206 116 L HN 0.147 nan 8.230 nan 0.000 0.429 117 H N 1.252 120.344 119.070 0.036 0.000 2.889 117 H HA 0.343 4.899 4.556 -0.000 0.000 0.279 117 H C 0.748 176.083 175.328 0.013 0.000 1.553 117 H CA -0.502 55.551 56.048 0.009 0.000 1.593 117 H CB 1.474 31.238 29.762 0.005 0.000 1.718 117 H HN 0.620 nan 8.280 nan 0.000 0.901 118 A N 0.096 122.991 122.820 0.125 0.000 2.119 118 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 118 A C 1.895 179.522 177.584 0.071 0.000 1.152 118 A CA 0.839 52.914 52.037 0.064 0.000 0.708 118 A CB -0.390 18.629 19.000 0.033 0.000 0.805 118 A HN 0.703 nan 8.150 nan 0.000 0.460 119 E N -0.292 119.967 120.200 0.097 0.000 2.085 119 E HA -0.087 4.262 4.350 -0.000 0.000 0.194 119 E C 0.374 177.020 176.600 0.077 0.000 0.994 119 E CA 1.185 57.633 56.400 0.080 0.000 0.801 119 E CB 0.013 29.764 29.700 0.086 0.000 0.743 119 E HN 0.408 nan 8.360 nan 0.000 0.453 120 S N -2.458 113.296 115.700 0.089 0.000 2.546 120 S HA 0.481 4.951 4.470 -0.000 0.000 0.272 120 S C -0.111 174.527 174.600 0.064 0.000 1.140 120 S CA -0.179 58.072 58.200 0.085 0.000 0.920 120 S CB 1.746 65.020 63.200 0.124 0.000 1.083 120 S HN 0.127 nan 8.310 nan 0.000 0.476 121 A N 2.635 125.476 122.820 0.034 0.000 2.021 121 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 121 A C 1.883 179.450 177.584 -0.030 0.000 1.163 121 A CA 1.722 53.764 52.037 0.008 0.000 0.676 121 A CB -0.742 18.257 19.000 -0.003 0.000 0.818 121 A HN 1.025 nan 8.150 nan 0.000 0.453 122 T N -4.071 110.442 114.554 -0.068 0.000 3.023 122 T HA 0.203 4.553 4.350 -0.000 0.000 0.249 122 T C 0.606 175.042 174.700 -0.440 0.000 1.050 122 T CA 0.162 62.110 62.100 -0.253 0.000 1.088 122 T CB -0.131 68.542 68.868 -0.326 0.000 0.946 122 T HN 0.440 nan 8.240 nan 0.000 0.480 123 H N 1.906 120.987 119.070 0.017 0.000 2.690 123 H HA 0.450 5.006 4.556 -0.000 0.000 0.368 123 H C -0.083 175.265 175.328 0.034 0.000 1.150 123 H CA -0.516 55.538 56.048 0.009 0.000 1.174 123 H CB 1.858 31.619 29.762 -0.002 0.000 1.684 123 H HN 0.331 nan 8.280 nan 0.000 0.538 124 T N -0.757 113.887 114.554 0.150 0.000 2.900 124 T HA 0.292 4.642 4.350 -0.000 0.000 0.307 124 T C 1.153 175.933 174.700 0.134 0.000 1.065 124 T CA -0.729 61.452 62.100 0.134 0.000 1.105 124 T CB 0.485 69.427 68.868 0.123 0.000 0.979 124 T HN 0.400 nan 8.240 nan 0.000 0.544 125 V N 0.656 120.635 119.914 0.107 0.000 3.751 125 V HA 0.424 4.544 4.120 -0.000 0.000 0.279 125 V C 0.642 176.824 176.094 0.146 0.000 1.010 125 V CA -1.119 61.226 62.300 0.075 0.000 1.015 125 V CB -0.165 31.596 31.823 -0.105 0.000 1.240 125 V HN 0.895 nan 8.190 nan 0.000 0.438 126 R N 1.036 121.637 120.500 0.167 0.000 3.171 126 R HA 0.467 4.807 4.340 -0.000 0.000 0.241 126 R C 0.341 176.743 176.300 0.170 0.000 1.421 126 R CA 0.200 56.428 56.100 0.215 0.000 1.444 126 R CB 0.389 30.823 30.300 0.224 0.000 1.247 126 R HN 1.007 nan 8.270 nan 0.000 0.636 127 G N 0.534 109.414 108.800 0.135 0.000 2.476 127 G HA2 0.452 4.412 3.960 -0.000 0.000 0.286 127 G HA3 0.452 4.412 3.960 -0.000 0.000 0.286 127 G C -0.643 174.218 174.900 -0.064 0.000 1.177 127 G CA -0.269 44.774 45.100 -0.096 0.000 0.870 127 G HN 0.201 nan 8.290 nan 0.000 0.528 128 V N 0.922 120.633 119.914 -0.338 0.000 2.623 128 V HA 0.460 4.579 4.120 -0.000 0.000 0.304 128 V C -1.283 174.571 176.094 -0.399 0.000 1.054 128 V CA -0.634 61.575 62.300 -0.152 0.000 0.882 128 V CB 1.541 33.319 31.823 -0.075 0.000 1.002 128 V HN 0.607 nan 8.190 nan 0.000 0.424 129 F N 4.554 124.487 119.950 -0.028 0.000 2.449 129 F HA 0.639 5.166 4.527 -0.000 0.000 0.342 129 F C 0.073 175.801 175.800 -0.120 0.000 1.127 129 F CA -0.561 57.418 58.000 -0.034 0.000 0.975 129 F CB 1.666 40.720 39.000 0.089 0.000 1.146 129 F HN 0.252 nan 8.300 nan 0.000 0.444 130 I N 4.553 125.143 120.570 0.034 0.000 2.312 130 I HA 0.424 4.593 4.170 -0.000 0.000 0.290 130 I C -0.859 175.175 176.117 -0.139 0.000 1.008 130 I CA -0.690 60.596 61.300 -0.024 0.000 1.226 130 I CB 1.148 39.196 38.000 0.080 0.000 1.371 130 I HN 0.212 nan 8.210 nan 0.000 0.468 131 V N 5.475 125.138 119.914 -0.418 0.000 2.487 131 V HA 0.272 4.392 4.120 -0.000 0.000 0.298 131 V C -0.287 175.391 176.094 -0.693 0.000 1.028 131 V CA -0.821 61.091 62.300 -0.648 0.000 0.860 131 V CB 1.785 32.823 31.823 -1.307 0.000 0.991 131 V HN 0.778 nan 8.190 nan 0.000 0.427 132 D N 4.360 124.223 120.400 -0.896 0.000 2.447 132 D HA 0.372 5.012 4.640 -0.000 0.000 0.265 132 D C 1.172 176.939 176.300 -0.888 0.000 1.250 132 D CA -0.042 52.941 54.000 -1.694 0.000 1.046 132 D CB 1.227 40.906 40.800 -1.868 0.000 1.095 132 D HN 0.492 nan 8.370 nan 0.000 0.555 133 A N -0.583 121.735 122.820 -0.836 0.000 2.172 133 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 133 A C 1.861 179.382 177.584 -0.104 0.000 1.154 133 A CA 0.656 52.575 52.037 -0.196 0.000 0.701 133 A CB -0.558 18.466 19.000 0.040 0.000 0.789 133 A HN 0.518 nan 8.150 nan 0.000 0.465 134 R N -1.376 119.019 120.500 -0.175 0.000 2.317 134 R HA 0.241 4.581 4.340 -0.000 0.000 0.208 134 R C 1.188 177.459 176.300 -0.049 0.000 0.914 134 R CA 0.484 56.535 56.100 -0.082 0.000 1.060 134 R CB 0.067 30.317 30.300 -0.083 0.000 1.015 134 R HN 0.587 nan 8.270 nan 0.000 0.498 135 G N 0.908 109.669 108.800 -0.065 0.000 2.143 135 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.249 135 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.249 135 G C 0.088 174.988 174.900 -0.001 0.000 0.981 135 G CA 0.008 45.127 45.100 0.032 0.000 0.665 135 G HN 0.141 nan 8.290 nan 0.000 0.528 136 V N 1.529 121.376 119.914 -0.112 0.000 2.509 136 V HA 0.494 4.614 4.120 -0.000 0.000 0.284 136 V C 1.165 177.195 176.094 -0.107 0.000 1.047 136 V CA -0.750 61.504 62.300 -0.077 0.000 0.952 136 V CB 1.612 33.380 31.823 -0.092 0.000 0.988 136 V HN 0.313 nan 8.190 nan 0.000 0.469 137 I N 5.922 126.494 120.570 0.005 0.000 2.533 137 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 137 I C 1.215 177.335 176.117 0.005 0.000 1.109 137 I CA 0.053 61.380 61.300 0.045 0.000 1.412 137 I CB 0.505 38.615 38.000 0.184 0.000 1.396 137 I HN 0.606 nan 8.210 nan 0.000 0.543 138 R N 3.086 123.580 120.500 -0.010 0.000 2.287 138 R HA 0.317 4.656 4.340 -0.000 0.000 0.197 138 R C -0.184 176.140 176.300 0.041 0.000 0.900 138 R CA 0.334 56.437 56.100 0.005 0.000 1.052 138 R CB 0.674 30.979 30.300 0.008 0.000 1.117 138 R HN 0.572 nan 8.270 nan 0.000 0.568 139 T N 0.744 115.322 114.554 0.039 0.000 2.957 139 T HA 0.522 4.872 4.350 -0.000 0.000 0.336 139 T C -1.110 173.567 174.700 -0.039 0.000 1.462 139 T CA -0.523 61.589 62.100 0.019 0.000 1.073 139 T CB 2.383 71.272 68.868 0.034 0.000 1.319 139 T HN -0.125 nan 8.240 nan 0.000 0.485 140 M N 3.080 122.623 119.600 -0.095 0.000 2.386 140 M HA 0.610 5.090 4.480 -0.000 0.000 0.293 140 M C -1.559 174.559 176.300 -0.303 0.000 1.120 140 M CA -0.652 54.455 55.300 -0.321 0.000 0.909 140 M CB 2.203 34.606 32.600 -0.329 0.000 1.661 140 M HN 0.301 nan 8.290 nan 0.000 0.452 141 L N 2.611 123.556 121.223 -0.463 0.000 2.386 141 L HA 0.605 4.944 4.340 -0.000 0.000 0.271 141 L C -1.653 174.965 176.870 -0.420 0.000 0.993 141 L CA -0.809 53.903 54.840 -0.214 0.000 0.819 141 L CB 1.772 43.864 42.059 0.055 0.000 1.294 141 L HN 0.614 nan 8.230 nan 0.000 0.414 142 Y N 1.548 121.881 120.300 0.057 0.000 2.426 142 Y HA 0.459 5.009 4.550 -0.000 0.000 0.325 142 Y C -0.631 175.302 175.900 0.055 0.000 0.989 142 Y CA -0.603 57.515 58.100 0.030 0.000 1.284 142 Y CB 1.005 39.436 38.460 -0.047 0.000 1.104 142 Y HN 0.312 nan 8.280 nan 0.000 0.481 143 Y N 4.681 125.016 120.300 0.057 0.000 2.403 143 Y HA 0.483 5.033 4.550 -0.000 0.000 0.323 143 Y C -2.052 173.877 175.900 0.048 0.000 1.226 143 Y CA -2.513 55.618 58.100 0.051 0.000 1.235 143 Y CB 1.045 39.532 38.460 0.044 0.000 1.248 143 Y HN 0.331 nan 8.280 nan 0.000 0.489 144 P HA 0.125 nan 4.420 nan 0.000 0.284 144 P C 0.209 177.590 177.300 0.135 0.000 1.287 144 P CA -0.433 62.736 63.100 0.115 0.000 0.824 144 P CB 0.982 32.726 31.700 0.074 0.000 1.180 145 M N 0.325 119.988 119.600 0.105 0.000 2.106 145 M HA -0.164 4.315 4.480 -0.000 0.000 0.259 145 M C 1.608 177.968 176.300 0.100 0.000 1.068 145 M CA 1.980 57.342 55.300 0.102 0.000 1.100 145 M CB -1.802 30.844 32.600 0.077 0.000 1.351 145 M HN 0.493 nan 8.290 nan 0.000 0.404 146 E N 0.245 120.498 120.200 0.089 0.000 2.489 146 E HA 0.067 4.416 4.350 -0.000 0.000 0.193 146 E C -0.004 176.651 176.600 0.092 0.000 1.057 146 E CA 0.186 56.632 56.400 0.078 0.000 0.866 146 E CB -0.057 29.679 29.700 0.059 0.000 0.916 146 E HN 0.346 nan 8.360 nan 0.000 0.500 147 L N 0.905 122.204 121.223 0.126 0.000 2.441 147 L HA 0.581 4.921 4.340 -0.000 0.000 0.270 147 L C -0.191 176.788 176.870 0.183 0.000 0.973 147 L CA -0.484 54.448 54.840 0.153 0.000 0.842 147 L CB 1.914 44.082 42.059 0.181 0.000 1.239 147 L HN 0.011 nan 8.230 nan 0.000 0.406 148 G N 3.766 112.636 108.800 0.116 0.000 2.527 148 G HA2 0.393 4.353 3.960 -0.000 0.000 0.248 148 G HA3 0.393 4.353 3.960 -0.000 0.000 0.248 148 G C -0.155 174.710 174.900 -0.059 0.000 1.231 148 G CA -0.576 44.552 45.100 0.047 0.000 0.838 148 G HN 0.716 nan 8.290 nan 0.000 0.570 149 R N -0.782 119.555 120.500 -0.272 0.000 2.637 149 R HA 0.302 4.642 4.340 -0.000 0.000 0.269 149 R C -0.404 175.686 176.300 -0.350 0.000 1.089 149 R CA -0.666 55.061 56.100 -0.622 0.000 1.177 149 R CB 0.669 30.546 30.300 -0.704 0.000 1.091 149 R HN 0.324 nan 8.270 nan 0.000 0.540 150 L N 2.397 123.427 121.223 -0.322 0.000 2.287 150 L HA 0.153 4.493 4.340 -0.000 0.000 0.280 150 L C 0.403 177.106 176.870 -0.279 0.000 1.055 150 L CA 0.107 54.826 54.840 -0.202 0.000 0.863 150 L CB 1.441 43.458 42.059 -0.070 0.000 1.245 150 L HN 0.518 nan 8.230 nan 0.000 0.432 151 V N 3.173 122.859 119.914 -0.379 0.000 2.515 151 V HA -0.152 3.967 4.120 -0.000 0.000 0.250 151 V C 1.578 177.462 176.094 -0.349 0.000 1.058 151 V CA 1.567 63.556 62.300 -0.519 0.000 1.064 151 V CB -0.595 30.720 31.823 -0.846 0.000 0.675 151 V HN 0.740 nan 8.190 nan 0.000 0.461 152 D N 0.021 120.259 120.400 -0.269 0.000 2.218 152 D HA -0.175 4.465 4.640 -0.000 0.000 0.204 152 D C 2.154 178.337 176.300 -0.194 0.000 0.976 152 D CA 1.235 55.089 54.000 -0.243 0.000 0.853 152 D CB 0.070 40.798 40.800 -0.119 0.000 0.939 152 D HN 0.530 nan 8.370 nan 0.000 0.481 153 E N 1.034 121.154 120.200 -0.133 0.000 2.152 153 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 153 E C 2.099 178.653 176.600 -0.076 0.000 0.983 153 E CA 0.508 56.868 56.400 -0.065 0.000 0.818 153 E CB -0.279 29.412 29.700 -0.016 0.000 0.758 153 E HN 0.282 nan 8.360 nan 0.000 0.467 154 I N 0.182 120.687 120.570 -0.110 0.000 2.179 154 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 154 I C 2.297 178.360 176.117 -0.091 0.000 1.088 154 I CA 0.943 62.224 61.300 -0.031 0.000 1.357 154 I CB -0.328 37.704 38.000 0.052 0.000 1.051 154 I HN 0.157 nan 8.210 nan 0.000 0.409 155 L N 0.285 121.282 121.223 -0.376 0.000 2.046 155 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 155 L C 2.835 179.428 176.870 -0.462 0.000 1.077 155 L CA 1.367 55.726 54.840 -0.801 0.000 0.747 155 L CB -0.550 40.537 42.059 -1.620 0.000 0.896 155 L HN 0.215 nan 8.230 nan 0.000 0.432 156 R N 0.512 120.890 120.500 -0.203 0.000 2.081 156 R HA -0.175 4.164 4.340 -0.000 0.000 0.235 156 R C 2.304 178.654 176.300 0.084 0.000 1.131 156 R CA 1.508 57.682 56.100 0.124 0.000 0.960 156 R CB -0.259 30.135 30.300 0.156 0.000 0.856 156 R HN 0.302 nan 8.270 nan 0.000 0.436 157 I N 0.647 121.230 120.570 0.020 0.000 2.127 157 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 157 I C 2.429 178.546 176.117 -0.000 0.000 1.075 157 I CA 1.588 62.906 61.300 0.030 0.000 1.334 157 I CB -0.308 37.716 38.000 0.039 0.000 1.040 157 I HN 0.143 nan 8.210 nan 0.000 0.405 158 V N -0.724 119.165 119.914 -0.041 0.000 2.358 158 V HA -0.238 3.881 4.120 -0.000 0.000 0.246 158 V C 2.530 178.464 176.094 -0.267 0.000 1.047 158 V CA 1.949 64.156 62.300 -0.156 0.000 1.035 158 V CB -0.939 30.816 31.823 -0.114 0.000 0.658 158 V HN 0.282 nan 8.190 nan 0.000 0.452 159 K N 2.021 122.346 120.400 -0.125 0.000 2.032 159 K HA -0.058 4.261 4.320 -0.000 0.000 0.209 159 K C 2.110 178.656 176.600 -0.089 0.000 1.048 159 K CA 2.274 58.533 56.287 -0.046 0.000 0.927 159 K CB -1.099 31.531 32.500 0.217 0.000 0.712 159 K HN 0.569 nan 8.250 nan 0.000 0.441 160 A N 0.349 123.135 122.820 -0.058 0.000 1.929 160 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 160 A C 2.269 179.727 177.584 -0.209 0.000 1.176 160 A CA 1.357 53.264 52.037 -0.216 0.000 0.628 160 A CB -0.588 18.334 19.000 -0.129 0.000 0.816 160 A HN 0.316 nan 8.150 nan 0.000 0.444 161 L N -0.663 120.492 121.223 -0.113 0.000 2.046 161 L HA -0.204 4.135 4.340 -0.000 0.000 0.208 161 L C 2.596 179.443 176.870 -0.039 0.000 1.077 161 L CA 1.684 56.516 54.840 -0.013 0.000 0.747 161 L CB -0.417 41.737 42.059 0.159 0.000 0.896 161 L HN 0.352 nan 8.230 nan 0.000 0.432 162 K N 0.032 120.282 120.400 -0.250 0.000 2.032 162 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 162 K C 2.113 178.642 176.600 -0.119 0.000 1.048 162 K CA 1.243 57.381 56.287 -0.249 0.000 0.927 162 K CB -0.223 32.003 32.500 -0.457 0.000 0.712 162 K HN 0.223 nan 8.250 nan 0.000 0.441 163 L N 0.044 121.173 121.223 -0.156 0.000 2.046 163 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 163 L C 2.537 179.325 176.870 -0.137 0.000 1.077 163 L CA 1.472 56.222 54.840 -0.150 0.000 0.747 163 L CB -0.819 41.091 42.059 -0.248 0.000 0.896 163 L HN 0.396 nan 8.230 nan 0.000 0.432 164 G N -0.559 108.146 108.800 -0.159 0.000 2.418 164 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.217 164 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.217 164 G C 1.105 175.983 174.900 -0.037 0.000 1.158 164 G CA 0.918 45.948 45.100 -0.116 0.000 0.771 164 G HN 0.296 nan 8.290 nan 0.000 0.545 165 D N 0.776 121.184 120.400 0.013 0.000 2.084 165 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 165 D C 3.044 179.369 176.300 0.042 0.000 0.990 165 D CA 1.771 55.808 54.000 0.062 0.000 0.826 165 D CB -0.487 40.407 40.800 0.156 0.000 0.971 165 D HN 0.439 nan 8.370 nan 0.000 0.453 166 S N -0.070 115.647 115.700 0.028 0.000 2.402 166 S HA -0.061 4.409 4.470 -0.000 0.000 0.229 166 S C 1.993 176.602 174.600 0.014 0.000 1.021 166 S CA 0.609 58.823 58.200 0.024 0.000 0.974 166 S CB -0.456 62.752 63.200 0.014 0.000 0.800 166 S HN 0.235 nan 8.310 nan 0.000 0.484 167 L N 0.370 121.590 121.223 -0.004 0.000 2.607 167 L HA 0.322 4.662 4.340 -0.000 0.000 0.228 167 L C 0.183 177.054 176.870 0.002 0.000 1.123 167 L CA -0.145 54.695 54.840 -0.001 0.000 0.890 167 L CB -0.429 41.621 42.059 -0.014 0.000 1.103 167 L HN 0.192 nan 8.230 nan 0.000 0.468 168 K N 1.454 121.854 120.400 -0.000 0.000 3.244 168 K HA -0.150 4.170 4.320 -0.000 0.000 0.270 168 K C -0.542 176.046 176.600 -0.019 0.000 1.016 168 K CA 0.434 56.721 56.287 0.001 0.000 0.754 168 K CB -0.998 31.513 32.500 0.018 0.000 1.326 168 K HN 0.224 nan 8.250 nan 0.000 0.465 169 R N -0.504 119.970 120.500 -0.044 0.000 2.771 169 R HA 0.624 4.964 4.340 -0.000 0.000 0.274 169 R C -0.367 175.878 176.300 -0.091 0.000 0.987 169 R CA -0.496 55.563 56.100 -0.068 0.000 0.908 169 R CB 1.861 32.115 30.300 -0.077 0.000 1.213 169 R HN 0.243 nan 8.270 nan 0.000 0.468 170 A N 1.391 124.156 122.820 -0.093 0.000 2.286 170 A HA 0.613 4.933 4.320 -0.000 0.000 0.286 170 A C -0.374 177.119 177.584 -0.152 0.000 1.097 170 A CA -0.478 51.496 52.037 -0.106 0.000 0.821 170 A CB 0.870 19.815 19.000 -0.091 0.000 1.076 170 A HN 0.324 nan 8.150 nan 0.000 0.490 171 V N 3.344 123.160 119.914 -0.164 0.000 2.448 171 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 171 V C -1.969 174.071 176.094 -0.090 0.000 1.025 171 V CA -1.173 60.990 62.300 -0.228 0.000 0.859 171 V CB 1.316 32.951 31.823 -0.314 0.000 0.988 171 V HN 0.938 nan 8.190 nan 0.000 0.431 172 P HA 0.307 nan 4.420 nan 0.000 0.274 172 P C -0.242 177.105 177.300 0.079 0.000 1.246 172 P CA -0.262 62.853 63.100 0.025 0.000 0.795 172 P CB 0.805 32.541 31.700 0.059 0.000 1.006 173 A N 1.554 124.402 122.820 0.048 0.000 2.587 173 A HA 0.007 4.327 4.320 -0.000 0.000 0.235 173 A C 0.823 178.457 177.584 0.082 0.000 1.044 173 A CA 0.680 52.749 52.037 0.054 0.000 0.754 173 A CB -0.910 18.109 19.000 0.032 0.000 0.968 173 A HN 0.753 nan 8.150 nan 0.000 0.509 174 D N -0.836 119.616 120.400 0.086 0.000 3.059 174 D HA -0.190 4.450 4.640 -0.000 0.000 0.220 174 D C -0.169 176.183 176.300 0.087 0.000 1.169 174 D CA 1.551 55.591 54.000 0.067 0.000 0.902 174 D CB -1.878 38.934 40.800 0.020 0.000 1.116 174 D HN 0.810 nan 8.370 nan 0.000 0.417 175 W N 2.979 124.263 121.300 -0.026 0.000 2.231 175 W HA 0.151 4.810 4.660 -0.000 0.000 0.341 175 W C -1.438 175.067 176.519 -0.024 0.000 1.298 175 W CA -0.664 56.664 57.345 -0.029 0.000 1.266 175 W CB 0.532 29.978 29.460 -0.024 0.000 1.172 175 W HN -0.114 nan 8.180 nan 0.000 0.568 176 P HA 0.039 nan 4.420 nan 0.000 0.256 176 P C -0.448 176.468 177.300 -0.641 0.000 1.384 176 P CA 0.555 62.719 63.100 -1.560 0.000 0.879 176 P CB 0.306 30.993 31.700 -1.688 0.000 1.403 177 N N 0.543 119.040 118.700 -0.340 0.000 2.467 177 N HA 0.045 4.785 4.740 -0.000 0.000 0.278 177 N C 0.122 175.568 175.510 -0.108 0.000 1.306 177 N CA -0.187 52.747 53.050 -0.194 0.000 0.905 177 N CB -0.221 38.173 38.487 -0.156 0.000 1.236 177 N HN 0.226 nan 8.380 nan 0.000 0.509 178 N N 1.607 120.259 118.700 -0.079 0.000 2.458 178 N HA -0.084 4.656 4.740 -0.000 0.000 0.258 178 N C 1.060 176.530 175.510 -0.067 0.000 1.219 178 N CA 0.374 53.403 53.050 -0.035 0.000 0.902 178 N CB 1.175 39.665 38.487 0.005 0.000 1.076 178 N HN 0.361 nan 8.380 nan 0.000 0.455 179 E N 4.072 124.241 120.200 -0.052 0.000 2.358 179 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 179 E C 1.130 177.680 176.600 -0.084 0.000 1.010 179 E CA 0.732 57.096 56.400 -0.060 0.000 0.856 179 E CB 0.082 29.758 29.700 -0.040 0.000 0.795 179 E HN 0.692 nan 8.360 nan 0.000 0.504 180 I N 1.035 121.541 120.570 -0.106 0.000 2.556 180 I HA -0.006 4.164 4.170 -0.000 0.000 0.251 180 I C 2.389 178.322 176.117 -0.307 0.000 1.105 180 I CA 0.793 61.991 61.300 -0.170 0.000 1.436 180 I CB 0.063 37.977 38.000 -0.143 0.000 1.139 180 I HN 0.245 nan 8.210 nan 0.000 0.438 181 I N -2.447 117.889 120.570 -0.391 0.000 4.240 181 I HA 0.539 4.708 4.170 -0.000 0.000 0.331 181 I C 1.157 177.046 176.117 -0.379 0.000 1.381 181 I CA 0.123 60.980 61.300 -0.738 0.000 1.136 181 I CB 0.368 37.541 38.000 -1.378 0.000 1.137 181 I HN 0.263 nan 8.210 nan 0.000 0.411 182 G N 3.887 112.575 108.800 -0.186 0.000 2.574 182 G HA2 -0.407 3.552 3.960 -0.000 0.000 0.301 182 G HA3 -0.407 3.552 3.960 -0.000 0.000 0.301 182 G C 0.703 175.554 174.900 -0.082 0.000 1.166 182 G CA 0.829 45.863 45.100 -0.111 0.000 0.971 182 G HN 0.771 nan 8.290 nan 0.000 0.542 183 E N 1.872 122.049 120.200 -0.038 0.000 2.479 183 E HA 0.394 4.744 4.350 -0.000 0.000 0.193 183 E C 1.312 178.167 176.600 0.424 0.000 1.049 183 E CA 0.390 56.802 56.400 0.019 0.000 0.870 183 E CB -0.195 29.467 29.700 -0.063 0.000 0.944 183 E HN 1.007 nan 8.360 nan 0.000 0.492 184 G N 1.573 110.561 108.800 0.313 0.000 2.474 184 G HA2 0.231 4.191 3.960 -0.000 0.000 0.233 184 G HA3 0.231 4.191 3.960 -0.000 0.000 0.233 184 G C -0.431 174.688 174.900 0.365 0.000 1.278 184 G CA -0.145 45.216 45.100 0.435 0.000 0.861 184 G HN 0.172 nan 8.290 nan 0.000 0.567 185 L N 0.870 122.289 121.223 0.326 0.000 2.341 185 L HA 0.507 4.847 4.340 -0.000 0.000 0.267 185 L C -0.015 176.941 176.870 0.143 0.000 1.009 185 L CA -0.921 53.988 54.840 0.116 0.000 0.819 185 L CB 2.225 44.279 42.059 -0.009 0.000 1.323 185 L HN 0.347 nan 8.230 nan 0.000 0.425 186 I N 1.759 122.346 120.570 0.028 0.000 2.353 186 I HA 0.232 4.402 4.170 -0.000 0.000 0.293 186 I C -0.228 175.855 176.117 -0.057 0.000 0.992 186 I CA -0.803 60.507 61.300 0.017 0.000 1.268 186 I CB 1.921 39.870 38.000 -0.084 0.000 1.387 186 I HN 0.186 nan 8.210 nan 0.000 0.478 187 V N 8.021 127.869 119.914 -0.111 0.000 2.508 187 V HA 0.126 4.245 4.120 -0.000 0.000 0.281 187 V C -2.065 173.972 176.094 -0.095 0.000 1.041 187 V CA -1.461 60.723 62.300 -0.193 0.000 1.016 187 V CB 0.069 31.609 31.823 -0.471 0.000 0.984 187 V HN 0.595 nan 8.190 nan 0.000 0.478 188 P HA 0.137 nan 4.420 nan 0.000 0.264 188 P C -2.313 175.007 177.300 0.034 0.000 1.193 188 P CA -0.719 62.373 63.100 -0.014 0.000 0.763 188 P CB -0.201 31.498 31.700 -0.001 0.000 0.810 189 P HA 0.170 nan 4.420 nan 0.000 0.269 189 P C -2.523 174.911 177.300 0.222 0.000 1.215 189 P CA -1.330 61.868 63.100 0.163 0.000 0.780 189 P CB -0.680 31.122 31.700 0.170 0.000 0.898 190 P HA 0.059 nan 4.420 nan 0.000 0.269 190 P C 0.792 178.262 177.300 0.284 0.000 1.209 190 P CA 0.299 63.572 63.100 0.290 0.000 0.776 190 P CB 0.060 31.961 31.700 0.334 0.000 0.876 191 T N -3.137 111.509 114.554 0.153 0.000 3.040 191 T HA 0.197 4.547 4.350 -0.000 0.000 0.266 191 T C 0.471 175.202 174.700 0.051 0.000 1.005 191 T CA -0.013 62.157 62.100 0.115 0.000 0.906 191 T CB -0.444 68.474 68.868 0.082 0.000 1.082 191 T HN 0.528 nan 8.240 nan 0.000 0.531 192 T N -1.879 112.683 114.554 0.014 0.000 2.901 192 T HA 0.511 4.861 4.350 -0.000 0.000 0.293 192 T C 0.703 175.328 174.700 -0.125 0.000 1.084 192 T CA -0.721 61.354 62.100 -0.041 0.000 1.008 192 T CB 2.599 71.453 68.868 -0.023 0.000 1.170 192 T HN 0.004 nan 8.240 nan 0.000 0.509 193 E N 0.236 120.347 120.200 -0.149 0.000 2.077 193 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 193 E C 1.011 177.509 176.600 -0.170 0.000 0.989 193 E CA 1.629 57.899 56.400 -0.218 0.000 0.800 193 E CB -0.060 29.546 29.700 -0.157 0.000 0.746 193 E HN 0.689 nan 8.360 nan 0.000 0.452 194 D N 0.099 120.441 120.400 -0.096 0.000 2.144 194 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 194 D C 1.829 178.102 176.300 -0.045 0.000 0.984 194 D CA 0.885 54.848 54.000 -0.062 0.000 0.834 194 D CB -0.270 40.509 40.800 -0.035 0.000 0.955 194 D HN 0.279 nan 8.370 nan 0.000 0.465 195 Q N 0.111 119.890 119.800 -0.034 0.000 2.119 195 Q HA -0.095 4.245 4.340 -0.000 0.000 0.201 195 Q C 2.004 178.017 176.000 0.022 0.000 0.972 195 Q CA 1.315 57.125 55.803 0.011 0.000 0.847 195 Q CB -0.001 28.759 28.738 0.036 0.000 0.903 195 Q HN 0.199 nan 8.270 nan 0.000 0.433 196 A N 1.189 123.970 122.820 -0.065 0.000 1.877 196 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 196 A C 2.119 179.671 177.584 -0.053 0.000 1.186 196 A CA 1.560 53.536 52.037 -0.101 0.000 0.620 196 A CB -0.627 17.959 19.000 -0.689 0.000 0.822 196 A HN 0.385 nan 8.150 nan 0.000 0.443 197 R N -0.600 119.835 120.500 -0.109 0.000 2.081 197 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 197 R C 2.297 178.600 176.300 0.005 0.000 1.131 197 R CA 1.378 57.446 56.100 -0.053 0.000 0.960 197 R CB -0.353 29.908 30.300 -0.066 0.000 0.856 197 R HN 0.467 nan 8.270 nan 0.000 0.436 198 A N 0.429 123.256 122.820 0.011 0.000 1.969 198 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 198 A C 2.088 179.705 177.584 0.055 0.000 1.169 198 A CA 1.288 53.341 52.037 0.027 0.000 0.635 198 A CB -0.372 18.642 19.000 0.023 0.000 0.810 198 A HN 0.276 nan 8.150 nan 0.000 0.445 199 R N -0.917 119.641 120.500 0.098 0.000 2.081 199 R HA -0.064 4.275 4.340 -0.000 0.000 0.235 199 R C 2.019 178.400 176.300 0.135 0.000 1.131 199 R CA 1.851 58.044 56.100 0.153 0.000 0.960 199 R CB -0.307 30.134 30.300 0.235 0.000 0.856 199 R HN 0.396 nan 8.270 nan 0.000 0.436 200 M N 0.219 119.897 119.600 0.129 0.000 2.200 200 M HA -0.073 4.407 4.480 -0.000 0.000 0.265 200 M C 1.736 178.069 176.300 0.055 0.000 1.066 200 M CA 1.592 56.957 55.300 0.108 0.000 1.127 200 M CB -0.680 31.997 32.600 0.129 0.000 1.379 200 M HN 0.219 nan 8.290 nan 0.000 0.420 201 E N 0.285 120.508 120.200 0.038 0.000 2.208 201 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 201 E C 2.026 178.624 176.600 -0.003 0.000 0.988 201 E CA 1.378 57.787 56.400 0.015 0.000 0.828 201 E CB -0.021 29.685 29.700 0.010 0.000 0.763 201 E HN 0.551 nan 8.360 nan 0.000 0.478 202 S N -0.162 115.534 115.700 -0.007 0.000 2.423 202 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 202 S C 1.872 176.429 174.600 -0.072 0.000 1.014 202 S CA 0.650 58.824 58.200 -0.044 0.000 0.965 202 S CB -0.358 62.805 63.200 -0.061 0.000 0.785 202 S HN 0.346 nan 8.310 nan 0.000 0.495 203 G N 1.364 110.133 108.800 -0.053 0.000 2.296 203 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.282 203 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.282 203 G C 0.545 175.361 174.900 -0.139 0.000 1.014 203 G CA 0.793 45.853 45.100 -0.068 0.000 0.812 203 G HN 0.668 nan 8.290 nan 0.000 0.508 204 Q N -1.514 118.140 119.800 -0.244 0.000 2.123 204 Q HA 0.067 4.407 4.340 -0.000 0.000 0.199 204 Q C 0.442 176.126 176.000 -0.528 0.000 0.966 204 Q CA 0.888 56.398 55.803 -0.487 0.000 0.845 204 Q CB 0.087 28.334 28.738 -0.818 0.000 0.907 204 Q HN 0.714 nan 8.270 nan 0.000 0.439 205 Y N -0.563 119.688 120.300 -0.081 0.000 2.562 205 Y HA 0.447 4.997 4.550 -0.000 0.000 0.343 205 Y C -0.258 175.510 175.900 -0.220 0.000 1.025 205 Y CA -1.550 56.461 58.100 -0.148 0.000 1.082 205 Y CB 1.132 39.537 38.460 -0.092 0.000 1.264 205 Y HN -0.155 nan 8.280 nan 0.000 0.478 206 R N 0.924 121.274 120.500 -0.250 0.000 2.679 206 R HA 0.396 4.736 4.340 -0.000 0.000 0.268 206 R C -0.515 175.652 176.300 -0.223 0.000 1.044 206 R CA 0.069 55.919 56.100 -0.417 0.000 1.105 206 R CB 0.494 30.171 30.300 -1.040 0.000 0.989 206 R HN 0.572 nan 8.270 nan 0.000 0.447 207 S N 1.256 116.921 115.700 -0.057 0.000 2.535 207 S HA 0.348 4.818 4.470 -0.000 0.000 0.272 207 S C -0.109 174.454 174.600 -0.063 0.000 1.149 207 S CA -0.783 57.427 58.200 0.016 0.000 0.888 207 S CB 0.861 64.074 63.200 0.022 0.000 1.110 207 S HN 0.562 nan 8.310 nan 0.000 0.463 208 L N 1.990 123.085 121.223 -0.214 0.000 2.470 208 L HA 0.493 4.833 4.340 -0.000 0.000 0.219 208 L C 0.326 176.984 176.870 -0.353 0.000 1.071 208 L CA 0.279 54.909 54.840 -0.349 0.000 0.850 208 L CB 0.253 41.909 42.059 -0.672 0.000 1.040 208 L HN 0.587 nan 8.230 nan 0.000 0.475 209 D N -2.165 117.961 120.400 -0.456 0.000 2.665 209 D HA 0.042 4.681 4.640 -0.000 0.000 0.287 209 D C 0.115 176.196 176.300 -0.365 0.000 1.266 209 D CA -0.570 53.147 54.000 -0.472 0.000 0.830 209 D CB 0.650 40.926 40.800 -0.873 0.000 1.356 209 D HN 0.037 nan 8.370 nan 0.000 0.437 210 W N 1.126 122.386 121.300 -0.067 0.000 2.364 210 W HA -0.074 4.586 4.660 -0.000 0.000 0.281 210 W C 1.153 177.742 176.519 0.115 0.000 1.219 210 W CA 0.680 58.061 57.345 0.061 0.000 1.220 210 W CB -0.897 28.645 29.460 0.137 0.000 1.127 210 W HN 0.519 nan 8.180 nan 0.000 0.556 211 W N -1.543 119.393 121.300 -0.607 0.000 3.290 211 W HA 0.330 4.990 4.660 -0.000 0.000 0.287 211 W C -0.355 176.069 176.519 -0.158 0.000 1.288 211 W CA -0.780 56.253 57.345 -0.520 0.000 1.725 211 W CB -1.545 27.277 29.460 -1.062 0.000 1.103 211 W HN -0.145 nan 8.180 nan 0.000 0.670 212 F N 2.280 121.854 119.950 -0.626 0.000 2.686 212 F HA 0.446 4.973 4.527 -0.000 0.000 0.365 212 F C -0.791 174.903 175.800 -0.177 0.000 1.196 212 F CA -0.388 57.337 58.000 -0.458 0.000 1.198 212 F CB 0.232 38.693 39.000 -0.898 0.000 1.454 212 F HN -0.326 nan 8.300 nan 0.000 0.539 213 C N 4.190 123.650 119.300 0.267 0.000 2.529 213 C HA 0.657 5.117 4.460 -0.000 0.000 0.329 213 C C -0.875 174.279 174.990 0.272 0.000 1.194 213 C CA -0.558 58.592 59.018 0.220 0.000 1.779 213 C CB 1.303 29.068 27.740 0.042 0.000 2.322 213 C HN 0.880 nan 8.230 nan 0.000 0.500 214 W N 1.887 123.190 121.300 0.005 0.000 3.074 214 W HA 0.665 5.325 4.660 -0.000 0.000 0.332 214 W C -1.682 174.870 176.519 0.056 0.000 1.253 214 W CA -0.789 56.559 57.345 0.004 0.000 1.180 214 W CB 0.733 30.260 29.460 0.113 0.000 1.445 214 W HN 0.727 nan 8.180 nan 0.000 0.573 215 D N -0.522 119.991 120.400 0.188 0.000 2.895 215 D HA 0.487 5.127 4.640 -0.000 0.000 0.320 215 D C -0.626 175.817 176.300 0.238 0.000 1.249 215 D CA -0.409 53.614 54.000 0.039 0.000 0.997 215 D CB 1.083 41.940 40.800 0.094 0.000 1.430 215 D HN 0.284 nan 8.370 nan 0.000 0.558 216 T N -2.437 112.207 114.554 0.150 0.000 3.466 216 T HA 0.441 4.791 4.350 -0.000 0.000 0.297 216 T C -2.019 172.765 174.700 0.139 0.000 1.640 216 T CA -0.911 61.311 62.100 0.203 0.000 1.631 216 T CB 0.770 69.756 68.868 0.196 0.000 0.928 216 T HN 0.277 nan 8.240 nan 0.000 0.688 217 P HA 0.334 nan 4.420 nan 0.000 0.251 217 P C 0.538 177.890 177.300 0.088 0.000 1.223 217 P CA -0.124 63.031 63.100 0.091 0.000 0.796 217 P CB 0.060 31.805 31.700 0.075 0.000 1.068 218 A N 1.170 124.065 122.820 0.125 0.000 2.401 218 A HA 0.428 4.748 4.320 -0.000 0.000 0.259 218 A C 0.823 178.475 177.584 0.113 0.000 1.103 218 A CA -0.178 51.942 52.037 0.138 0.000 0.789 218 A CB -0.027 19.131 19.000 0.265 0.000 1.035 218 A HN 0.312 nan 8.150 nan 0.000 0.491 219 S N 2.333 118.081 115.700 0.080 0.000 2.593 219 S HA 0.172 4.642 4.470 -0.000 0.000 0.269 219 S C 1.262 175.889 174.600 0.044 0.000 1.334 219 S CA -0.122 58.109 58.200 0.051 0.000 1.015 219 S CB 0.725 63.944 63.200 0.031 0.000 0.912 219 S HN 0.792 nan 8.310 nan 0.000 0.541 220 R N 0.625 121.138 120.500 0.021 0.000 2.103 220 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 220 R C 1.127 177.415 176.300 -0.021 0.000 1.142 220 R CA 2.262 58.361 56.100 -0.002 0.000 0.960 220 R CB -0.775 29.519 30.300 -0.010 0.000 0.858 220 R HN 0.788 nan 8.270 nan 0.000 0.439 221 D N 0.351 120.741 120.400 -0.017 0.000 2.123 221 D HA -0.153 4.486 4.640 -0.000 0.000 0.196 221 D C 1.503 177.781 176.300 -0.037 0.000 0.992 221 D CA 1.307 55.288 54.000 -0.032 0.000 0.833 221 D CB -0.301 40.486 40.800 -0.023 0.000 0.954 221 D HN 0.243 nan 8.370 nan 0.000 0.455 222 D N -0.360 120.042 120.400 0.004 0.000 2.097 222 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 222 D C 2.291 178.620 176.300 0.048 0.000 0.984 222 D CA 0.438 54.464 54.000 0.042 0.000 0.826 222 D CB -0.268 40.596 40.800 0.105 0.000 0.973 222 D HN 0.064 nan 8.370 nan 0.000 0.460 223 V N 1.362 121.295 119.914 0.032 0.000 2.295 223 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 223 V C 2.297 178.255 176.094 -0.227 0.000 1.049 223 V CA 1.704 63.932 62.300 -0.120 0.000 1.024 223 V CB -0.437 31.325 31.823 -0.102 0.000 0.648 223 V HN 0.200 nan 8.190 nan 0.000 0.447 224 E N -0.383 119.719 120.200 -0.165 0.000 2.106 224 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 224 E C 2.268 178.712 176.600 -0.259 0.000 0.984 224 E CA 1.201 57.487 56.400 -0.189 0.000 0.806 224 E CB -0.118 29.503 29.700 -0.131 0.000 0.750 224 E HN 0.686 nan 8.360 nan 0.000 0.458 225 E N 0.719 120.760 120.200 -0.266 0.000 2.058 225 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 225 E C 2.034 178.133 176.600 -0.834 0.000 0.997 225 E CA 1.179 57.323 56.400 -0.426 0.000 0.801 225 E CB -0.059 29.472 29.700 -0.282 0.000 0.746 225 E HN 0.220 nan 8.360 nan 0.000 0.450 226 A N 1.295 123.766 122.820 -0.582 0.000 1.873 226 A HA -0.147 4.172 4.320 -0.000 0.000 0.215 226 A C 2.177 179.492 177.584 -0.448 0.000 1.186 226 A CA 1.252 52.973 52.037 -0.526 0.000 0.616 226 A CB -0.459 18.441 19.000 -0.167 0.000 0.823 226 A HN 0.165 nan 8.150 nan 0.000 0.442 227 R N -0.856 119.406 120.500 -0.398 0.000 2.117 227 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 227 R C 2.391 178.547 176.300 -0.240 0.000 1.143 227 R CA 1.706 57.630 56.100 -0.292 0.000 0.968 227 R CB -0.311 29.831 30.300 -0.263 0.000 0.863 227 R HN 0.471 nan 8.270 nan 0.000 0.444 228 R N -0.339 119.977 120.500 -0.307 0.000 2.096 228 R HA -0.137 4.202 4.340 -0.000 0.000 0.235 228 R C 2.027 178.256 176.300 -0.119 0.000 1.127 228 R CA 1.586 57.554 56.100 -0.221 0.000 0.968 228 R CB -0.230 29.922 30.300 -0.246 0.000 0.861 228 R HN 0.397 nan 8.270 nan 0.000 0.440 229 Y N -0.154 120.078 120.300 -0.113 0.000 2.181 229 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 229 Y C 2.090 177.927 175.900 -0.105 0.000 1.146 229 Y CA 0.571 58.597 58.100 -0.122 0.000 1.164 229 Y CB -0.134 38.243 38.460 -0.137 0.000 0.982 229 Y HN 0.022 nan 8.280 nan 0.000 0.515 230 L N -0.291 120.960 121.223 0.048 0.000 2.072 230 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 230 L C 2.488 179.342 176.870 -0.027 0.000 1.079 230 L CA 1.049 55.888 54.840 -0.002 0.000 0.752 230 L CB -0.514 41.525 42.059 -0.034 0.000 0.906 230 L HN 0.156 nan 8.230 nan 0.000 0.436 231 R N -0.021 120.449 120.500 -0.049 0.000 2.091 231 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 231 R C 2.407 178.688 176.300 -0.031 0.000 1.136 231 R CA 1.572 57.644 56.100 -0.048 0.000 0.959 231 R CB -0.396 29.867 30.300 -0.063 0.000 0.856 231 R HN 0.310 nan 8.270 nan 0.000 0.437 232 R N 0.805 121.293 120.500 -0.020 0.000 2.066 232 R HA -0.106 4.233 4.340 -0.000 0.000 0.232 232 R C 2.246 178.534 176.300 -0.020 0.000 1.131 232 R CA 1.489 57.580 56.100 -0.014 0.000 0.955 232 R CB -0.302 29.998 30.300 -0.000 0.000 0.851 232 R HN 0.216 nan 8.270 nan 0.000 0.432 233 A N 0.726 123.533 122.820 -0.021 0.000 1.917 233 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 233 A C 2.306 179.875 177.584 -0.025 0.000 1.182 233 A CA 2.002 54.021 52.037 -0.031 0.000 0.633 233 A CB -0.814 18.168 19.000 -0.030 0.000 0.819 233 A HN 0.578 nan 8.150 nan 0.000 0.448 234 A N -0.935 121.871 122.820 -0.023 0.000 2.123 234 A HA 0.120 4.440 4.320 -0.000 0.000 0.214 234 A C 1.092 178.665 177.584 -0.019 0.000 1.152 234 A CA 0.662 52.687 52.037 -0.021 0.000 0.728 234 A CB -0.207 18.779 19.000 -0.024 0.000 0.814 234 A HN 0.626 nan 8.150 nan 0.000 0.464 235 E N 0.889 121.078 120.200 -0.019 0.000 2.289 235 E HA 0.231 4.580 4.350 -0.000 0.000 0.278 235 E C -0.331 176.262 176.600 -0.012 0.000 1.032 235 E CA -0.510 55.880 56.400 -0.016 0.000 0.854 235 E CB 0.444 30.134 29.700 -0.017 0.000 1.046 235 E HN 0.260 nan 8.360 nan 0.000 0.409 236 K N 5.417 125.812 120.400 -0.009 0.000 2.339 236 K HA 0.212 4.532 4.320 -0.000 0.000 0.286 236 K C -2.241 174.359 176.600 -0.001 0.000 1.050 236 K CA -1.719 54.565 56.287 -0.004 0.000 0.956 236 K CB 0.584 33.083 32.500 -0.002 0.000 0.990 236 K HN 0.344 nan 8.250 nan 0.000 0.475 237 P HA -0.080 nan 4.420 nan 0.000 0.264 237 P C -0.329 176.977 177.300 0.009 0.000 1.183 237 P CA 0.134 63.237 63.100 0.006 0.000 0.763 237 P CB 0.943 32.651 31.700 0.012 0.000 0.807 238 A N 3.505 126.330 122.820 0.008 0.000 2.015 238 A HA -0.089 4.230 4.320 -0.000 0.000 0.219 238 A C 0.966 178.559 177.584 0.015 0.000 1.163 238 A CA 1.326 53.369 52.037 0.009 0.000 0.646 238 A CB -0.396 18.607 19.000 0.006 0.000 0.806 238 A HN 0.539 nan 8.150 nan 0.000 0.448 239 K N -0.127 120.284 120.400 0.019 0.000 2.507 239 K HA 0.599 4.919 4.320 -0.000 0.000 0.251 239 K C -1.424 175.198 176.600 0.036 0.000 0.943 239 K CA -0.529 55.774 56.287 0.027 0.000 0.794 239 K CB 1.121 33.634 32.500 0.021 0.000 1.188 239 K HN 0.213 nan 8.250 nan 0.000 0.428 240 L N 5.988 127.243 121.223 0.053 0.000 2.334 240 L HA 0.299 4.639 4.340 -0.000 0.000 0.277 240 L C 1.208 178.133 176.870 0.092 0.000 1.075 240 L CA -0.627 54.258 54.840 0.075 0.000 0.804 240 L CB 1.117 43.231 42.059 0.091 0.000 1.174 240 L HN 0.726 nan 8.230 nan 0.000 0.438 241 L N 1.945 123.224 121.223 0.094 0.000 2.275 241 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 241 L C 2.061 178.994 176.870 0.105 0.000 1.119 241 L CA 1.148 56.036 54.840 0.081 0.000 0.790 241 L CB -0.406 41.695 42.059 0.070 0.000 0.919 241 L HN 0.648 nan 8.230 nan 0.000 0.443 242 Y N 1.280 121.604 120.300 0.040 0.000 2.274 242 Y HA -0.269 4.280 4.550 -0.000 0.000 0.290 242 Y C 2.347 178.267 175.900 0.034 0.000 1.145 242 Y CA 1.632 59.761 58.100 0.049 0.000 1.203 242 Y CB -0.043 38.452 38.460 0.057 0.000 0.984 242 Y HN 0.230 nan 8.280 nan 0.000 0.533 243 E N 0.087 120.356 120.200 0.116 0.000 2.058 243 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 243 E C 1.201 177.767 176.600 -0.058 0.000 0.997 243 E CA 1.401 57.825 56.400 0.039 0.000 0.801 243 E CB -0.242 29.500 29.700 0.071 0.000 0.746 243 E HN 0.647 nan 8.360 nan 0.000 0.450 244 E N 0.887 121.056 120.200 -0.051 0.000 2.349 244 E HA 0.329 4.678 4.350 -0.000 0.000 0.201 244 E C 0.024 176.565 176.600 -0.099 0.000 1.087 244 E CA -0.195 56.167 56.400 -0.063 0.000 1.128 244 E CB 0.368 30.046 29.700 -0.037 0.000 1.188 244 E HN 0.064 nan 8.360 nan 0.000 0.445 245 A N 0.000 122.729 122.820 -0.151 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 51.938 52.037 -0.164 0.000 0.836 245 A CB 0.000 18.873 19.000 -0.212 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486