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 3a5w_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 SGQYRcLDWW 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 0.000 177.236 177.300 -0.106 0.000 1.155 2 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 2 P CB 0.000 31.665 31.700 -0.058 0.000 0.726 3 G N -0.442 108.281 108.800 -0.127 0.000 2.711 3 G HA2 0.468 4.427 3.960 -0.000 0.000 0.288 3 G HA3 0.468 4.427 3.960 -0.000 0.000 0.288 3 G C -1.437 173.391 174.900 -0.121 0.000 1.451 3 G CA -0.423 44.582 45.100 -0.159 0.000 1.186 3 G HN 0.226 nan 8.290 nan 0.000 0.560 4 S N 1.663 117.314 115.700 -0.081 0.000 2.457 4 S HA 0.750 5.220 4.470 -0.000 0.000 0.289 4 S C 0.297 174.882 174.600 -0.024 0.000 1.163 4 S CA -0.668 57.503 58.200 -0.048 0.000 1.078 4 S CB 0.078 63.257 63.200 -0.035 0.000 0.987 4 S HN 0.907 nan 8.310 nan 0.000 0.482 5 I N 2.238 122.811 120.570 0.004 0.000 3.108 5 I HA 0.779 4.949 4.170 -0.000 0.000 0.312 5 I C -2.674 173.494 176.117 0.084 0.000 1.095 5 I CA -2.860 58.484 61.300 0.073 0.000 1.000 5 I CB 1.007 39.072 38.000 0.108 0.000 1.229 5 I HN 0.360 nan 8.210 nan 0.000 0.454 6 P HA 0.491 nan 4.420 nan 0.000 0.277 6 P C -1.293 176.090 177.300 0.139 0.000 1.276 6 P CA -0.412 62.743 63.100 0.092 0.000 0.788 6 P CB 0.485 32.207 31.700 0.037 0.000 1.114 7 L N -0.128 121.154 121.223 0.098 0.000 2.431 7 L HA 0.445 4.785 4.340 -0.000 0.000 0.266 7 L C 0.038 176.959 176.870 0.085 0.000 0.978 7 L CA -1.127 53.768 54.840 0.092 0.000 0.822 7 L CB 1.622 43.713 42.059 0.053 0.000 1.310 7 L HN 0.279 nan 8.230 nan 0.000 0.409 8 I N 2.802 123.423 120.570 0.084 0.000 2.996 8 I HA -0.085 4.085 4.170 -0.000 0.000 0.310 8 I C 1.394 177.533 176.117 0.036 0.000 1.225 8 I CA 1.686 63.022 61.300 0.060 0.000 1.442 8 I CB 0.031 38.059 38.000 0.047 0.000 1.334 8 I HN 1.022 nan 8.210 nan 0.000 0.550 9 G N 3.851 112.664 108.800 0.023 0.000 2.195 9 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.246 9 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.246 9 G C 0.111 175.016 174.900 0.009 0.000 0.984 9 G CA -0.310 44.795 45.100 0.009 0.000 0.633 9 G HN 0.644 nan 8.290 nan 0.000 0.525 10 E N 0.536 120.747 120.200 0.019 0.000 2.319 10 E HA 0.457 4.806 4.350 -0.000 0.000 0.268 10 E C 0.483 177.093 176.600 0.016 0.000 1.050 10 E CA -0.894 55.514 56.400 0.013 0.000 0.878 10 E CB 0.935 30.641 29.700 0.009 0.000 1.066 10 E HN 0.114 nan 8.360 nan 0.000 0.406 11 R N 1.845 122.353 120.500 0.013 0.000 2.537 11 R HA 0.064 4.404 4.340 -0.000 0.000 0.280 11 R C -0.493 175.840 176.300 0.055 0.000 1.058 11 R CA -0.106 56.016 56.100 0.036 0.000 1.057 11 R CB 0.173 30.490 30.300 0.029 0.000 0.973 11 R HN 0.445 nan 8.270 nan 0.000 0.438 12 F N 6.357 126.288 119.950 -0.032 0.000 2.578 12 F HA 0.097 4.623 4.527 -0.000 0.000 0.376 12 F C -1.491 174.300 175.800 -0.015 0.000 1.085 12 F CA -1.346 56.631 58.000 -0.038 0.000 1.260 12 F CB 0.490 39.479 39.000 -0.019 0.000 1.095 12 F HN 0.399 nan 8.300 nan 0.000 0.573 13 P HA -0.051 nan 4.420 nan 0.000 0.266 13 P C -0.795 176.443 177.300 -0.102 0.000 1.215 13 P CA 0.109 63.031 63.100 -0.297 0.000 0.763 13 P CB 0.387 31.854 31.700 -0.387 0.000 0.806 14 E N 4.260 124.467 120.200 0.012 0.000 2.558 14 E HA 0.143 4.492 4.350 -0.000 0.000 0.255 14 E C -0.072 176.553 176.600 0.041 0.000 0.968 14 E CA 0.392 56.831 56.400 0.066 0.000 0.939 14 E CB -0.014 29.712 29.700 0.044 0.000 0.921 14 E HN 0.416 nan 8.360 nan 0.000 0.477 15 M N 1.631 121.275 119.600 0.073 0.000 2.523 15 M HA 0.376 4.855 4.480 -0.000 0.000 0.287 15 M C -1.344 174.981 176.300 0.042 0.000 1.160 15 M CA -0.835 54.493 55.300 0.047 0.000 0.902 15 M CB 1.678 34.303 32.600 0.042 0.000 1.752 15 M HN 0.163 nan 8.290 nan 0.000 0.504 16 E N 2.146 122.356 120.200 0.017 0.000 2.227 16 E HA 0.632 4.982 4.350 -0.000 0.000 0.282 16 E C -1.087 175.509 176.600 -0.005 0.000 1.015 16 E CA -0.729 55.671 56.400 -0.001 0.000 0.823 16 E CB 2.083 31.779 29.700 -0.007 0.000 1.081 16 E HN 0.593 nan 8.360 nan 0.000 0.396 17 V N 0.523 120.424 119.914 -0.021 0.000 2.876 17 V HA 0.539 4.658 4.120 -0.000 0.000 0.312 17 V C -0.263 175.808 176.094 -0.039 0.000 1.085 17 V CA -0.856 61.432 62.300 -0.020 0.000 0.945 17 V CB 1.963 33.781 31.823 -0.007 0.000 1.017 17 V HN 0.505 nan 8.190 nan 0.000 0.428 18 T N 3.528 118.063 114.554 -0.033 0.000 2.738 18 T HA 0.593 4.943 4.350 -0.000 0.000 0.298 18 T C 0.380 175.061 174.700 -0.033 0.000 0.962 18 T CA 0.186 62.260 62.100 -0.043 0.000 0.972 18 T CB 0.686 69.523 68.868 -0.051 0.000 0.928 18 T HN 1.220 nan 8.240 nan 0.000 0.474 19 T N -0.703 113.831 114.554 -0.032 0.000 2.937 19 T HA 0.347 4.697 4.350 -0.000 0.000 0.283 19 T C 0.906 175.615 174.700 0.015 0.000 1.012 19 T CA -0.870 61.227 62.100 -0.005 0.000 0.997 19 T CB 1.132 69.970 68.868 -0.049 0.000 1.136 19 T HN 0.418 nan 8.240 nan 0.000 0.551 20 D N -1.386 119.053 120.400 0.064 0.000 2.378 20 D HA -0.069 4.570 4.640 -0.000 0.000 0.227 20 D C 1.086 177.508 176.300 0.204 0.000 1.012 20 D CA 0.868 54.927 54.000 0.099 0.000 0.905 20 D CB -0.648 40.242 40.800 0.149 0.000 0.895 20 D HN 0.856 nan 8.370 nan 0.000 0.532 21 H N -1.057 118.004 119.070 -0.015 0.000 2.705 21 H HA 0.453 5.009 4.556 -0.000 0.000 0.269 21 H C 0.912 176.214 175.328 -0.043 0.000 0.998 21 H CA -0.198 55.836 56.048 -0.023 0.000 1.193 21 H CB 1.071 30.822 29.762 -0.017 0.000 1.485 21 H HN 0.278 nan 8.280 nan 0.000 0.521 22 G N 0.473 109.307 108.800 0.058 0.000 2.359 22 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.303 22 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.303 22 G C -1.533 173.340 174.900 -0.045 0.000 1.293 22 G CA -0.816 44.281 45.100 -0.004 0.000 0.964 22 G HN 0.019 nan 8.290 nan 0.000 0.531 23 V N 0.839 120.718 119.914 -0.058 0.000 2.465 23 V HA 0.663 4.783 4.120 -0.000 0.000 0.279 23 V C 0.822 176.840 176.094 -0.127 0.000 1.045 23 V CA 0.153 62.408 62.300 -0.074 0.000 0.938 23 V CB 0.616 32.409 31.823 -0.050 0.000 0.986 23 V HN 1.029 nan 8.190 nan 0.000 0.467 24 I N 1.474 121.946 120.570 -0.164 0.000 3.108 24 I HA 0.831 5.001 4.170 -0.000 0.000 0.312 24 I C -0.678 175.352 176.117 -0.144 0.000 1.095 24 I CA -1.301 59.849 61.300 -0.252 0.000 1.000 24 I CB 2.136 39.798 38.000 -0.563 0.000 1.229 24 I HN 0.453 nan 8.210 nan 0.000 0.454 25 K N 3.095 123.427 120.400 -0.114 0.000 2.274 25 K HA 0.703 5.023 4.320 -0.000 0.000 0.262 25 K C -1.777 174.813 176.600 -0.016 0.000 0.961 25 K CA -0.368 55.898 56.287 -0.035 0.000 0.833 25 K CB 1.254 33.752 32.500 -0.004 0.000 1.102 25 K HN 0.754 nan 8.250 nan 0.000 0.436 26 L N 6.514 127.761 121.223 0.040 0.000 2.334 26 L HA 0.525 4.865 4.340 -0.000 0.000 0.276 26 L C -1.626 175.382 176.870 0.230 0.000 1.014 26 L CA -2.207 52.693 54.840 0.098 0.000 0.815 26 L CB 2.204 44.356 42.059 0.155 0.000 1.268 26 L HN 0.673 nan 8.230 nan 0.000 0.428 27 P HA 0.016 nan 4.420 nan 0.000 0.249 27 P C 0.097 177.507 177.300 0.183 0.000 1.229 27 P CA 0.271 63.540 63.100 0.281 0.000 0.788 27 P CB 0.377 32.308 31.700 0.384 0.000 1.072 28 D N -0.412 120.048 120.400 0.101 0.000 2.117 28 D HA -0.199 4.440 4.640 -0.000 0.000 0.197 28 D C 1.881 178.168 176.300 -0.023 0.000 0.987 28 D CA 1.206 55.234 54.000 0.046 0.000 0.829 28 D CB -1.127 39.693 40.800 0.034 0.000 0.961 28 D HN 0.257 nan 8.370 nan 0.000 0.460 29 H N -0.896 118.054 119.070 -0.199 0.000 2.368 29 H HA -0.243 4.313 4.556 -0.000 0.000 0.292 29 H C 1.450 176.483 175.328 -0.493 0.000 1.117 29 H CA 1.929 57.731 56.048 -0.410 0.000 1.231 29 H CB -0.220 29.157 29.762 -0.642 0.000 1.359 29 H HN 0.329 nan 8.280 nan 0.000 0.490 30 Y N -1.855 118.390 120.300 -0.091 0.000 2.262 30 Y HA -0.034 4.515 4.550 -0.001 0.000 0.295 30 Y C 2.710 178.615 175.900 0.009 0.000 1.121 30 Y CA 0.674 58.747 58.100 -0.046 0.000 1.144 30 Y CB -0.315 38.183 38.460 0.063 0.000 1.043 30 Y HN -0.011 nan 8.280 nan 0.000 0.528 31 V N 0.357 120.372 119.914 0.170 0.000 2.231 31 V HA -0.396 3.723 4.120 -0.000 0.000 0.250 31 V C 2.474 178.593 176.094 0.041 0.000 1.058 31 V CA 2.502 64.862 62.300 0.100 0.000 1.022 31 V CB -1.333 30.542 31.823 0.088 0.000 0.640 31 V HN 0.605 nan 8.190 nan 0.000 0.445 32 S N -0.155 115.542 115.700 -0.006 0.000 2.465 32 S HA -0.270 4.199 4.470 -0.000 0.000 0.241 32 S C 1.693 176.265 174.600 -0.047 0.000 1.000 32 S CA 1.712 59.892 58.200 -0.033 0.000 0.964 32 S CB -0.533 62.629 63.200 -0.063 0.000 0.763 32 S HN 0.783 nan 8.310 nan 0.000 0.512 33 Q N 0.387 120.151 119.800 -0.059 0.000 2.403 33 Q HA 0.296 4.636 4.340 -0.000 0.000 0.203 33 Q C 1.238 177.265 176.000 0.045 0.000 0.932 33 Q CA 0.170 55.957 55.803 -0.027 0.000 0.945 33 Q CB -0.071 28.633 28.738 -0.057 0.000 1.045 33 Q HN 0.758 nan 8.270 nan 0.000 0.511 34 G N 2.036 110.877 108.800 0.069 0.000 2.249 34 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 34 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 34 G C -0.216 174.791 174.900 0.180 0.000 1.036 34 G CA 0.286 45.452 45.100 0.109 0.000 0.824 34 G HN 0.158 nan 8.290 nan 0.000 0.504 35 K N -1.035 119.496 120.400 0.220 0.000 2.156 35 K HA 0.434 4.754 4.320 -0.000 0.000 0.254 35 K C -0.122 176.703 176.600 0.374 0.000 0.950 35 K CA -0.895 55.579 56.287 0.311 0.000 0.849 35 K CB 1.187 33.884 32.500 0.327 0.000 1.100 35 K HN 0.119 nan 8.250 nan 0.000 0.434 36 W N 2.941 124.297 121.300 0.094 0.000 2.170 36 W HA 0.175 4.835 4.660 -0.001 0.000 0.336 36 W C 0.273 176.794 176.519 0.002 0.000 1.283 36 W CA -0.042 57.320 57.345 0.029 0.000 1.224 36 W CB 0.064 29.522 29.460 -0.004 0.000 1.132 36 W HN 0.419 nan 8.180 nan 0.000 0.571 37 F N 0.099 119.998 119.950 -0.086 0.000 2.563 37 F HA 0.791 5.318 4.527 -0.001 0.000 0.316 37 F C -1.221 174.458 175.800 -0.203 0.000 1.076 37 F CA -1.739 56.055 58.000 -0.343 0.000 0.921 37 F CB 0.790 39.199 39.000 -0.985 0.000 1.209 37 F HN -0.080 nan 8.300 nan 0.000 0.462 38 V N 4.469 124.326 119.914 -0.094 0.000 2.328 38 V HA 0.332 4.452 4.120 -0.000 0.000 0.278 38 V C -0.410 175.667 176.094 -0.027 0.000 1.021 38 V CA -0.613 61.633 62.300 -0.090 0.000 0.838 38 V CB 1.244 32.990 31.823 -0.127 0.000 0.999 38 V HN 0.853 nan 8.190 nan 0.000 0.447 39 L N 7.490 128.746 121.223 0.055 0.000 2.257 39 L HA 0.660 5.000 4.340 -0.000 0.000 0.290 39 L C -0.609 176.369 176.870 0.181 0.000 1.044 39 L CA -0.354 54.543 54.840 0.095 0.000 0.810 39 L CB 0.471 42.628 42.059 0.164 0.000 1.193 39 L HN 0.695 nan 8.230 nan 0.000 0.425 40 F N 2.666 122.546 119.950 -0.115 0.000 2.579 40 F HA 0.873 5.400 4.527 -0.001 0.000 0.324 40 F C -0.252 175.582 175.800 0.058 0.000 1.058 40 F CA -0.699 57.262 58.000 -0.066 0.000 0.944 40 F CB 1.552 40.404 39.000 -0.248 0.000 1.245 40 F HN 0.385 nan 8.300 nan 0.000 0.477 41 S N 0.278 116.090 115.700 0.186 0.000 2.667 41 S HA 0.760 5.229 4.470 -0.000 0.000 0.292 41 S C -1.494 173.300 174.600 0.324 0.000 1.126 41 S CA -0.556 57.735 58.200 0.152 0.000 0.881 41 S CB 1.917 65.213 63.200 0.161 0.000 1.132 41 S HN 1.302 nan 8.310 nan 0.000 0.492 42 H N -1.429 117.769 119.070 0.213 0.000 3.085 42 H HA 0.403 4.959 4.556 -0.000 0.000 0.356 42 H C -3.199 172.210 175.328 0.136 0.000 1.178 42 H CA -1.515 54.672 56.048 0.232 0.000 1.214 42 H CB 0.720 30.715 29.762 0.389 0.000 1.881 42 H HN 0.335 nan 8.280 nan 0.000 0.538 43 P HA -0.080 nan 4.420 nan 0.000 0.215 43 P C 0.010 177.159 177.300 -0.253 0.000 1.163 43 P CA 2.824 65.908 63.100 -0.028 0.000 0.894 43 P CB 0.193 31.872 31.700 -0.035 0.000 0.791 44 A N -2.027 120.663 122.820 -0.217 0.000 2.582 44 A HA 0.372 4.692 4.320 -0.000 0.000 0.297 44 A C -1.443 175.900 177.584 -0.401 0.000 1.059 44 A CA -0.687 51.151 52.037 -0.331 0.000 0.705 44 A CB 0.370 19.008 19.000 -0.603 0.000 1.279 44 A HN -0.171 nan 8.150 nan 0.000 0.404 45 D N 0.317 120.410 120.400 -0.511 0.000 2.449 45 D HA 0.410 5.050 4.640 -0.000 0.000 0.236 45 D C 0.353 175.959 176.300 -1.157 0.000 1.149 45 D CA 1.047 54.276 54.000 -1.286 0.000 0.878 45 D CB -0.273 40.230 40.800 -0.495 0.000 1.198 45 D HN 0.578 nan 8.370 nan 0.000 0.446 46 F N -1.460 117.302 119.950 -1.980 0.000 3.074 46 F HA -0.264 4.263 4.527 -0.000 0.000 0.287 46 F C 0.563 175.990 175.800 -0.623 0.000 0.932 46 F CA 0.654 58.033 58.000 -1.034 0.000 0.995 46 F CB -1.891 36.719 39.000 -0.650 0.000 0.966 46 F HN 0.279 nan 8.300 nan 0.000 0.721 47 T N -2.856 111.422 114.554 -0.459 0.000 2.908 47 T HA 0.582 4.932 4.350 -0.000 0.000 0.290 47 T C -1.380 173.263 174.700 -0.094 0.000 1.034 47 T CA -1.579 60.389 62.100 -0.221 0.000 1.010 47 T CB 2.806 71.557 68.868 -0.194 0.000 1.068 47 T HN -0.184 nan 8.240 nan 0.000 0.481 48 P HA -0.003 nan 4.420 nan 0.000 0.217 48 P C 1.704 179.058 177.300 0.091 0.000 1.154 48 P CA 0.466 63.588 63.100 0.037 0.000 0.841 48 P CB -0.124 31.593 31.700 0.029 0.000 0.788 49 V N 0.667 120.630 119.914 0.082 0.000 2.295 49 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 49 V C 2.890 179.084 176.094 0.167 0.000 1.049 49 V CA 2.158 64.523 62.300 0.108 0.000 1.024 49 V CB -1.574 30.305 31.823 0.093 0.000 0.648 49 V HN 0.158 nan 8.190 nan 0.000 0.447 50 C N -0.400 119.012 119.300 0.187 0.000 2.413 50 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 50 C C 2.940 178.144 174.990 0.356 0.000 1.265 50 C CA 1.608 60.798 59.018 0.286 0.000 1.752 50 C CB -1.464 26.382 27.740 0.176 0.000 1.998 50 C HN 0.618 nan 8.230 nan 0.000 0.489 51 T N 1.104 115.848 114.554 0.317 0.000 2.777 51 T HA -0.172 4.177 4.350 -0.000 0.000 0.266 51 T C 2.036 176.874 174.700 0.231 0.000 1.040 51 T CA 2.291 64.553 62.100 0.269 0.000 1.141 51 T CB -0.666 68.372 68.868 0.283 0.000 0.868 51 T HN 0.839 nan 8.240 nan 0.000 0.444 52 T N 1.202 115.879 114.554 0.205 0.000 2.685 52 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 52 T C 1.727 176.524 174.700 0.162 0.000 1.034 52 T CA 1.714 63.910 62.100 0.160 0.000 1.149 52 T CB -0.479 68.457 68.868 0.113 0.000 0.860 52 T HN 0.498 nan 8.240 nan 0.000 0.449 53 E N 0.178 120.515 120.200 0.228 0.000 2.046 53 E HA 0.036 4.386 4.350 -0.000 0.000 0.190 53 E C 1.956 178.763 176.600 0.346 0.000 0.982 53 E CA 1.035 57.572 56.400 0.229 0.000 0.800 53 E CB -0.309 29.565 29.700 0.290 0.000 0.756 53 E HN 0.500 nan 8.360 nan 0.000 0.449 54 F N 0.683 120.752 119.950 0.198 0.000 2.115 54 F HA -0.258 4.268 4.527 -0.000 0.000 0.300 54 F C 2.297 178.208 175.800 0.185 0.000 1.092 54 F CA 0.938 59.065 58.000 0.213 0.000 1.245 54 F CB -0.835 38.107 39.000 -0.097 0.000 0.995 54 F HN -0.091 nan 8.300 nan 0.000 0.481 55 V N -1.195 118.875 119.914 0.262 0.000 2.307 55 V HA -0.277 3.842 4.120 -0.000 0.000 0.245 55 V C 2.509 178.680 176.094 0.128 0.000 1.045 55 V CA 1.994 64.388 62.300 0.158 0.000 1.024 55 V CB -0.934 30.965 31.823 0.127 0.000 0.651 55 V HN 0.449 nan 8.190 nan 0.000 0.449 56 S N -0.551 115.198 115.700 0.082 0.000 2.355 56 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 56 S C 1.947 176.520 174.600 -0.046 0.000 1.031 56 S CA 1.561 59.746 58.200 -0.026 0.000 0.993 56 S CB -0.477 62.650 63.200 -0.122 0.000 0.859 56 S HN 0.486 nan 8.310 nan 0.000 0.453 57 F N 1.984 121.904 119.950 -0.051 0.000 2.095 57 F HA -0.056 4.470 4.527 -0.001 0.000 0.298 57 F C 2.786 178.683 175.800 0.162 0.000 1.104 57 F CA 1.129 59.069 58.000 -0.099 0.000 1.232 57 F CB -0.749 37.935 39.000 -0.526 0.000 0.987 57 F HN 0.320 nan 8.300 nan 0.000 0.475 58 A N 0.355 123.454 122.820 0.466 0.000 1.883 58 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 58 A C 2.213 179.957 177.584 0.266 0.000 1.186 58 A CA 1.814 54.068 52.037 0.361 0.000 0.624 58 A CB -0.763 18.334 19.000 0.161 0.000 0.822 58 A HN 0.334 nan 8.150 nan 0.000 0.444 59 R N -1.023 119.586 120.500 0.181 0.000 2.152 59 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 59 R C 1.505 177.896 176.300 0.152 0.000 1.117 59 R CA 1.400 57.581 56.100 0.135 0.000 0.981 59 R CB -0.179 30.166 30.300 0.074 0.000 0.870 59 R HN 0.421 nan 8.270 nan 0.000 0.451 60 R N -0.718 119.896 120.500 0.191 0.000 2.427 60 R HA 0.033 4.373 4.340 -0.000 0.000 0.262 60 R C 0.969 177.461 176.300 0.321 0.000 0.943 60 R CA -0.174 56.023 56.100 0.160 0.000 1.081 60 R CB 0.136 30.476 30.300 0.066 0.000 1.166 60 R HN 0.194 nan 8.270 nan 0.000 0.534 61 Y N 1.419 121.869 120.300 0.250 0.000 2.181 61 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 61 Y C 2.088 178.129 175.900 0.235 0.000 1.146 61 Y CA 1.650 59.924 58.100 0.290 0.000 1.164 61 Y CB 0.253 38.860 38.460 0.246 0.000 0.982 61 Y HN 0.066 nan 8.280 nan 0.000 0.515 62 E N -0.130 120.151 120.200 0.135 0.000 2.072 62 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 62 E C 1.689 178.274 176.600 -0.026 0.000 0.985 62 E CA 1.300 57.713 56.400 0.023 0.000 0.801 62 E CB -0.124 29.630 29.700 0.090 0.000 0.750 62 E HN 0.517 nan 8.360 nan 0.000 0.452 63 D N 0.190 120.575 120.400 -0.025 0.000 2.192 63 D HA -0.223 4.417 4.640 -0.000 0.000 0.189 63 D C 1.692 177.849 176.300 -0.238 0.000 1.007 63 D CA 1.286 55.209 54.000 -0.129 0.000 0.859 63 D CB -0.623 40.039 40.800 -0.231 0.000 0.936 63 D HN 0.226 nan 8.370 nan 0.000 0.447 64 F N 0.774 120.632 119.950 -0.154 0.000 2.269 64 F HA -0.099 4.428 4.527 -0.000 0.000 0.301 64 F C 2.642 178.331 175.800 -0.185 0.000 1.082 64 F CA 0.777 58.671 58.000 -0.176 0.000 1.360 64 F CB -0.049 38.842 39.000 -0.181 0.000 1.041 64 F HN -0.013 nan 8.300 nan 0.000 0.512 65 Q N -0.286 119.476 119.800 -0.062 0.000 2.269 65 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 65 Q C 2.253 178.231 176.000 -0.036 0.000 0.946 65 Q CA 0.538 56.288 55.803 -0.087 0.000 0.877 65 Q CB -0.117 28.525 28.738 -0.159 0.000 0.963 65 Q HN 0.437 nan 8.270 nan 0.000 0.472 66 R N 0.342 120.819 120.500 -0.038 0.000 2.096 66 R HA -0.079 4.260 4.340 -0.000 0.000 0.235 66 R C 1.903 178.182 176.300 -0.034 0.000 1.127 66 R CA 0.923 57.007 56.100 -0.027 0.000 0.968 66 R CB -0.081 30.206 30.300 -0.021 0.000 0.861 66 R HN 0.201 nan 8.270 nan 0.000 0.440 67 L N -0.725 120.465 121.223 -0.054 0.000 2.567 67 L HA 0.180 4.520 4.340 -0.000 0.000 0.225 67 L C 0.871 177.688 176.870 -0.088 0.000 1.119 67 L CA 0.289 55.072 54.840 -0.095 0.000 0.871 67 L CB 0.499 42.470 42.059 -0.148 0.000 1.036 67 L HN 0.396 nan 8.230 nan 0.000 0.459 68 G N 0.643 109.432 108.800 -0.019 0.000 2.212 68 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.255 68 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.255 68 G C -0.181 174.768 174.900 0.082 0.000 1.062 68 G CA 0.097 45.216 45.100 0.032 0.000 0.815 68 G HN 0.096 nan 8.290 nan 0.000 0.497 69 V N 0.255 120.220 119.914 0.084 0.000 2.459 69 V HA 0.556 4.676 4.120 -0.000 0.000 0.295 69 V C -0.060 176.084 176.094 0.083 0.000 1.029 69 V CA -1.164 61.224 62.300 0.146 0.000 0.874 69 V CB 1.908 33.860 31.823 0.215 0.000 0.985 69 V HN 0.257 nan 8.190 nan 0.000 0.438 70 D N 3.000 123.425 120.400 0.041 0.000 2.332 70 D HA 0.640 5.280 4.640 -0.000 0.000 0.252 70 D C -0.553 175.628 176.300 -0.197 0.000 1.050 70 D CA -0.185 53.800 54.000 -0.025 0.000 0.970 70 D CB 2.145 42.992 40.800 0.078 0.000 1.141 70 D HN 0.314 nan 8.370 nan 0.000 0.485 71 L N 1.494 122.592 121.223 -0.210 0.000 2.346 71 L HA 0.590 4.930 4.340 -0.000 0.000 0.276 71 L C -0.239 176.463 176.870 -0.279 0.000 1.006 71 L CA -0.741 53.845 54.840 -0.424 0.000 0.817 71 L CB 2.141 43.688 42.059 -0.852 0.000 1.272 71 L HN 0.173 nan 8.230 nan 0.000 0.421 72 I N 1.266 121.651 120.570 -0.308 0.000 2.534 72 I HA 0.622 4.791 4.170 -0.000 0.000 0.288 72 I C 0.036 175.820 176.117 -0.555 0.000 1.077 72 I CA -0.185 60.955 61.300 -0.267 0.000 1.051 72 I CB 1.860 39.753 38.000 -0.178 0.000 1.234 72 I HN 0.657 nan 8.210 nan 0.000 0.425 73 G N 7.057 115.533 108.800 -0.540 0.000 2.502 73 G HA2 0.610 4.569 3.960 -0.000 0.000 0.305 73 G HA3 0.610 4.569 3.960 -0.000 0.000 0.305 73 G C -1.486 173.207 174.900 -0.346 0.000 1.190 73 G CA -0.454 44.132 45.100 -0.857 0.000 0.933 73 G HN 0.454 nan 8.290 nan 0.000 0.503 74 L N 0.887 121.983 121.223 -0.211 0.000 2.562 74 L HA 0.668 5.007 4.340 -0.000 0.000 0.266 74 L C -0.434 176.349 176.870 -0.146 0.000 0.949 74 L CA -0.504 54.294 54.840 -0.071 0.000 0.879 74 L CB 1.027 43.065 42.059 -0.035 0.000 1.278 74 L HN 0.914 nan 8.230 nan 0.000 0.404 75 S N 3.270 118.906 115.700 -0.107 0.000 2.720 75 S HA 0.539 5.008 4.470 -0.000 0.000 0.287 75 S C 0.252 174.866 174.600 0.024 0.000 1.168 75 S CA -0.139 57.925 58.200 -0.228 0.000 0.832 75 S CB 1.947 64.825 63.200 -0.537 0.000 1.166 75 S HN 0.350 nan 8.310 nan 0.000 0.493 76 V N 1.086 121.023 119.914 0.037 0.000 3.306 76 V HA 0.117 4.236 4.120 -0.000 0.000 0.264 76 V C 0.464 176.603 176.094 0.074 0.000 1.149 76 V CA 0.993 63.339 62.300 0.077 0.000 1.143 76 V CB -0.830 31.066 31.823 0.123 0.000 0.767 76 V HN 0.750 nan 8.190 nan 0.000 0.476 77 D N 0.043 120.503 120.400 0.101 0.000 2.433 77 D HA 0.221 4.861 4.640 -0.000 0.000 0.255 77 D C 0.376 176.577 176.300 -0.166 0.000 1.226 77 D CA 0.447 54.465 54.000 0.030 0.000 1.015 77 D CB 1.342 42.187 40.800 0.075 0.000 1.091 77 D HN 0.403 nan 8.370 nan 0.000 0.527 78 S N -1.082 114.506 115.700 -0.186 0.000 2.669 78 S HA 0.133 4.603 4.470 -0.000 0.000 0.270 78 S C 1.456 175.753 174.600 -0.504 0.000 1.225 78 S CA -0.633 57.421 58.200 -0.244 0.000 0.991 78 S CB 1.281 64.470 63.200 -0.018 0.000 0.987 78 S HN 0.307 nan 8.310 nan 0.000 0.552 79 V N -0.845 118.735 119.914 -0.555 0.000 2.594 79 V HA -0.055 4.065 4.120 -0.000 0.000 0.253 79 V C 1.844 177.710 176.094 -0.381 0.000 1.069 79 V CA 1.395 63.377 62.300 -0.530 0.000 1.082 79 V CB -1.728 29.798 31.823 -0.494 0.000 0.680 79 V HN 0.815 nan 8.190 nan 0.000 0.469 80 F N 1.864 121.796 119.950 -0.030 0.000 2.113 80 F HA -0.081 4.445 4.527 -0.001 0.000 0.297 80 F C 2.806 178.663 175.800 0.096 0.000 1.103 80 F CA 1.738 59.760 58.000 0.038 0.000 1.248 80 F CB -0.956 38.062 39.000 0.031 0.000 0.999 80 F HN 0.073 nan 8.300 nan 0.000 0.475 81 S N -1.019 114.816 115.700 0.225 0.000 2.399 81 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 81 S C 1.692 176.502 174.600 0.350 0.000 1.022 81 S CA 1.178 59.560 58.200 0.304 0.000 0.983 81 S CB -0.547 62.813 63.200 0.267 0.000 0.803 81 S HN 0.365 nan 8.310 nan 0.000 0.480 82 H N 1.395 120.569 119.070 0.174 0.000 2.352 82 H HA 0.058 4.614 4.556 -0.001 0.000 0.299 82 H C 2.050 177.457 175.328 0.132 0.000 1.097 82 H CA 0.960 57.114 56.048 0.177 0.000 1.311 82 H CB -0.593 29.239 29.762 0.118 0.000 1.377 82 H HN 0.376 nan 8.280 nan 0.000 0.504 83 I N 0.197 120.919 120.570 0.252 0.000 2.286 83 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 83 I C 2.265 178.501 176.117 0.197 0.000 1.104 83 I CA 0.811 62.217 61.300 0.177 0.000 1.397 83 I CB -0.080 38.014 38.000 0.157 0.000 1.072 83 I HN 0.029 nan 8.210 nan 0.000 0.417 84 K N 0.201 120.766 120.400 0.275 0.000 2.032 84 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 84 K C 1.744 178.569 176.600 0.375 0.000 1.048 84 K CA 1.443 57.950 56.287 0.366 0.000 0.927 84 K CB -0.841 31.945 32.500 0.478 0.000 0.712 84 K HN 0.389 nan 8.250 nan 0.000 0.441 85 W N 2.424 123.665 121.300 -0.099 0.000 2.335 85 W HA -0.173 4.486 4.660 -0.000 0.000 0.311 85 W C 1.644 178.030 176.519 -0.222 0.000 1.213 85 W CA 1.621 58.603 57.345 -0.606 0.000 1.274 85 W CB -0.235 28.669 29.460 -0.928 0.000 1.148 85 W HN 0.063 nan 8.180 nan 0.000 0.498 86 K N -0.167 120.118 120.400 -0.192 0.000 2.217 86 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 86 K C 1.819 178.395 176.600 -0.041 0.000 1.051 86 K CA 1.599 57.744 56.287 -0.236 0.000 0.952 86 K CB -0.284 32.093 32.500 -0.204 0.000 0.736 86 K HN 0.250 nan 8.250 nan 0.000 0.453 87 E N 0.282 120.527 120.200 0.075 0.000 2.051 87 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 87 E C 1.762 178.486 176.600 0.207 0.000 0.991 87 E CA 1.222 57.696 56.400 0.123 0.000 0.799 87 E CB -0.210 29.588 29.700 0.162 0.000 0.748 87 E HN 0.391 nan 8.360 nan 0.000 0.449 88 W N 1.889 123.271 121.300 0.136 0.000 2.315 88 W HA -0.242 4.418 4.660 -0.000 0.000 0.323 88 W C 1.992 178.607 176.519 0.159 0.000 1.233 88 W CA 1.782 59.257 57.345 0.217 0.000 1.267 88 W CB -0.228 29.383 29.460 0.252 0.000 1.160 88 W HN -0.068 nan 8.180 nan 0.000 0.474 89 I N 0.340 121.158 120.570 0.413 0.000 2.151 89 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 89 I C 2.401 178.512 176.117 -0.010 0.000 1.080 89 I CA 2.136 63.555 61.300 0.197 0.000 1.339 89 I CB -0.950 37.025 38.000 -0.042 0.000 1.039 89 I HN 0.165 nan 8.210 nan 0.000 0.409 90 E N 1.117 121.303 120.200 -0.023 0.000 2.204 90 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 90 E C 2.346 178.886 176.600 -0.099 0.000 0.990 90 E CA 0.938 57.303 56.400 -0.059 0.000 0.821 90 E CB 0.063 29.733 29.700 -0.051 0.000 0.750 90 E HN 0.378 nan 8.360 nan 0.000 0.477 91 R N -1.030 119.395 120.500 -0.126 0.000 2.206 91 R HA -0.002 4.337 4.340 -0.000 0.000 0.198 91 R C 1.585 177.607 176.300 -0.464 0.000 0.986 91 R CA 0.689 56.637 56.100 -0.254 0.000 1.029 91 R CB 0.080 30.238 30.300 -0.237 0.000 0.966 91 R HN 0.341 nan 8.270 nan 0.000 0.487 92 H N -0.394 118.352 119.070 -0.540 0.000 2.516 92 H HA 0.130 4.686 4.556 -0.000 0.000 0.284 92 H C 1.577 176.678 175.328 -0.379 0.000 0.999 92 H CA 0.474 56.154 56.048 -0.613 0.000 1.303 92 H CB 0.769 29.798 29.762 -1.223 0.000 1.452 92 H HN 0.142 nan 8.280 nan 0.000 0.530 93 I N -0.021 120.448 120.570 -0.168 0.000 3.462 93 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 93 I C 1.417 177.500 176.117 -0.056 0.000 1.236 93 I CA 0.836 62.106 61.300 -0.051 0.000 1.418 93 I CB -0.628 37.395 38.000 0.039 0.000 1.102 93 I HN 0.299 nan 8.210 nan 0.000 0.441 94 G N 2.495 111.244 108.800 -0.086 0.000 2.225 94 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.264 94 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.264 94 G C 0.120 174.994 174.900 -0.043 0.000 1.060 94 G CA 0.495 45.553 45.100 -0.070 0.000 0.833 94 G HN 0.468 nan 8.290 nan 0.000 0.498 95 V N -1.588 118.302 119.914 -0.040 0.000 2.686 95 V HA 0.843 4.963 4.120 -0.000 0.000 0.306 95 V C -0.054 176.006 176.094 -0.056 0.000 1.065 95 V CA -0.965 61.317 62.300 -0.030 0.000 0.894 95 V CB 1.730 33.554 31.823 0.002 0.000 1.004 95 V HN 0.648 nan 8.190 nan 0.000 0.424 96 R N 6.183 126.642 120.500 -0.069 0.000 2.297 96 R HA 0.574 4.913 4.340 -0.000 0.000 0.308 96 R C -0.671 175.524 176.300 -0.174 0.000 1.029 96 R CA -0.799 55.236 56.100 -0.108 0.000 0.929 96 R CB 1.117 31.360 30.300 -0.095 0.000 1.046 96 R HN 0.787 nan 8.270 nan 0.000 0.461 97 I N 7.916 128.335 120.570 -0.252 0.000 2.308 97 I HA 0.195 4.365 4.170 -0.000 0.000 0.293 97 I C -1.595 174.248 176.117 -0.457 0.000 1.078 97 I CA -2.554 58.472 61.300 -0.457 0.000 1.292 97 I CB 1.034 38.702 38.000 -0.554 0.000 1.423 97 I HN 0.615 nan 8.210 nan 0.000 0.493 98 P HA 0.078 nan 4.420 nan 0.000 0.255 98 P C -0.082 177.132 177.300 -0.143 0.000 1.248 98 P CA 0.288 63.201 63.100 -0.312 0.000 0.807 98 P CB 0.051 31.447 31.700 -0.506 0.000 1.150 99 F N 0.394 120.272 119.950 -0.120 0.000 2.440 99 F HA 0.777 5.304 4.527 -0.001 0.000 0.328 99 F C -2.564 173.028 175.800 -0.347 0.000 1.070 99 F CA -3.837 54.097 58.000 -0.109 0.000 1.011 99 F CB -0.470 38.501 39.000 -0.048 0.000 1.226 99 F HN -0.322 nan 8.300 nan 0.000 0.491 100 P HA 0.309 nan 4.420 nan 0.000 0.274 100 P C -0.813 176.400 177.300 -0.144 0.000 1.231 100 P CA -0.017 62.739 63.100 -0.574 0.000 0.790 100 P CB 1.685 33.112 31.700 -0.455 0.000 0.951 101 I N 2.439 122.945 120.570 -0.107 0.000 2.418 101 I HA 0.290 4.460 4.170 -0.000 0.000 0.287 101 I C 0.552 176.706 176.117 0.063 0.000 1.008 101 I CA -1.168 60.113 61.300 -0.031 0.000 1.104 101 I CB 1.415 39.339 38.000 -0.127 0.000 1.264 101 I HN 0.175 nan 8.210 nan 0.000 0.438 102 I N 5.458 126.049 120.570 0.035 0.000 2.683 102 I HA 0.076 4.246 4.170 -0.000 0.000 0.286 102 I C 0.872 177.118 176.117 0.215 0.000 1.175 102 I CA 0.515 61.861 61.300 0.077 0.000 1.429 102 I CB 0.611 38.629 38.000 0.029 0.000 1.371 102 I HN 0.628 nan 8.210 nan 0.000 0.569 103 A N 4.807 127.706 122.820 0.132 0.000 2.269 103 A HA 0.338 4.658 4.320 -0.000 0.000 0.302 103 A C -0.030 177.560 177.584 0.009 0.000 1.266 103 A CA -0.275 51.777 52.037 0.025 0.000 0.894 103 A CB 0.111 19.005 19.000 -0.177 0.000 1.147 103 A HN 0.727 nan 8.150 nan 0.000 0.537 104 D N 3.251 123.670 120.400 0.032 0.000 2.963 104 D HA 0.247 4.887 4.640 -0.000 0.000 0.361 104 D C -2.449 173.859 176.300 0.012 0.000 1.317 104 D CA -1.570 52.443 54.000 0.021 0.000 0.832 104 D CB 0.654 41.477 40.800 0.039 0.000 1.135 104 D HN 0.328 nan 8.370 nan 0.000 0.476 105 P HA 0.029 nan 4.420 nan 0.000 0.268 105 P C 0.210 177.510 177.300 0.001 0.000 1.205 105 P CA 0.407 63.508 63.100 0.001 0.000 0.771 105 P CB 1.315 33.014 31.700 -0.002 0.000 0.858 106 Q N 1.013 120.811 119.800 -0.003 0.000 2.476 106 Q HA -0.146 4.194 4.340 -0.000 0.000 0.154 106 Q C 0.983 176.982 176.000 -0.002 0.000 0.560 106 Q CA 1.095 56.895 55.803 -0.005 0.000 1.285 106 Q CB -2.288 26.449 28.738 -0.002 0.000 1.065 106 Q HN 0.981 nan 8.270 nan 0.000 1.065 107 G N 0.715 109.519 108.800 0.006 0.000 2.390 107 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.299 107 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.299 107 G C 0.654 175.563 174.900 0.015 0.000 1.002 107 G CA 1.394 46.505 45.100 0.017 0.000 0.979 107 G HN 0.405 nan 8.290 nan 0.000 0.513 108 T N -0.669 113.891 114.554 0.011 0.000 2.770 108 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 108 T C 2.644 177.349 174.700 0.007 0.000 1.039 108 T CA 1.502 63.605 62.100 0.005 0.000 1.142 108 T CB -0.028 68.840 68.868 0.001 0.000 0.868 108 T HN 0.278 nan 8.240 nan 0.000 0.435 109 V N 1.853 121.776 119.914 0.015 0.000 2.323 109 V HA -0.096 4.024 4.120 -0.000 0.000 0.244 109 V C 2.946 179.060 176.094 0.033 0.000 1.041 109 V CA 1.564 63.875 62.300 0.019 0.000 1.025 109 V CB -1.326 30.516 31.823 0.032 0.000 0.656 109 V HN 0.501 nan 8.190 nan 0.000 0.451 110 A N 0.198 123.051 122.820 0.055 0.000 1.892 110 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 110 A C 2.387 180.019 177.584 0.080 0.000 1.188 110 A CA 2.305 54.395 52.037 0.089 0.000 0.631 110 A CB -0.574 18.481 19.000 0.092 0.000 0.822 110 A HN 0.515 nan 8.150 nan 0.000 0.447 111 R N -1.212 119.315 120.500 0.045 0.000 2.073 111 R HA -0.083 4.256 4.340 -0.000 0.000 0.234 111 R C 2.549 178.858 176.300 0.016 0.000 1.134 111 R CA 1.540 57.658 56.100 0.029 0.000 0.952 111 R CB -0.311 29.995 30.300 0.010 0.000 0.850 111 R HN 0.485 nan 8.270 nan 0.000 0.433 112 R N 0.567 121.065 120.500 -0.003 0.000 2.105 112 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 112 R C 2.083 178.350 176.300 -0.054 0.000 1.135 112 R CA 1.226 57.304 56.100 -0.036 0.000 0.967 112 R CB -0.257 30.011 30.300 -0.053 0.000 0.861 112 R HN 0.218 nan 8.270 nan 0.000 0.442 113 L N -0.405 120.803 121.223 -0.025 0.000 2.610 113 L HA 0.080 4.420 4.340 -0.000 0.000 0.232 113 L C 1.135 178.125 176.870 0.200 0.000 1.149 113 L CA 0.509 55.368 54.840 0.031 0.000 0.872 113 L CB -0.132 41.958 42.059 0.052 0.000 0.992 113 L HN 0.478 nan 8.230 nan 0.000 0.447 114 G N 0.423 109.300 108.800 0.128 0.000 2.198 114 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 114 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 114 G C 0.672 175.689 174.900 0.195 0.000 1.025 114 G CA 0.245 45.413 45.100 0.113 0.000 0.769 114 G HN 0.384 nan 8.290 nan 0.000 0.507 115 L N -0.873 120.516 121.223 0.277 0.000 2.592 115 L HA 0.338 4.678 4.340 -0.000 0.000 0.227 115 L C 1.268 178.339 176.870 0.335 0.000 1.127 115 L CA 0.023 55.093 54.840 0.383 0.000 0.884 115 L CB 0.188 42.458 42.059 0.352 0.000 1.065 115 L HN 0.232 nan 8.230 nan 0.000 0.457 116 L N 0.241 121.592 121.223 0.213 0.000 2.268 116 L HA 0.221 4.560 4.340 -0.000 0.000 0.289 116 L C -0.462 176.488 176.870 0.133 0.000 1.064 116 L CA -0.195 54.739 54.840 0.157 0.000 0.824 116 L CB 0.304 42.408 42.059 0.076 0.000 1.202 116 L HN 0.079 nan 8.230 nan 0.000 0.433 117 H N 1.136 120.224 119.070 0.030 0.000 2.616 117 H HA 0.388 4.943 4.556 -0.001 0.000 0.353 117 H C 0.827 176.161 175.328 0.010 0.000 1.170 117 H CA -0.021 56.030 56.048 0.005 0.000 1.212 117 H CB 1.854 31.618 29.762 0.005 0.000 1.653 117 H HN 0.565 nan 8.280 nan 0.000 0.537 118 A N 1.161 124.037 122.820 0.093 0.000 2.042 118 A HA -0.242 4.078 4.320 -0.000 0.000 0.222 118 A C 1.949 179.574 177.584 0.069 0.000 1.167 118 A CA 1.964 54.035 52.037 0.056 0.000 0.649 118 A CB -0.589 18.427 19.000 0.027 0.000 0.809 118 A HN 0.884 nan 8.150 nan 0.000 0.457 119 E N -0.638 119.619 120.200 0.095 0.000 2.171 119 E HA -0.119 4.230 4.350 -0.000 0.000 0.197 119 E C 0.471 177.115 176.600 0.075 0.000 0.997 119 E CA 1.141 57.589 56.400 0.079 0.000 0.810 119 E CB -0.011 29.740 29.700 0.086 0.000 0.738 119 E HN 0.473 nan 8.360 nan 0.000 0.467 120 S N -2.676 113.074 115.700 0.083 0.000 2.543 120 S HA 0.480 4.950 4.470 -0.000 0.000 0.271 120 S C -0.103 174.522 174.600 0.043 0.000 1.148 120 S CA -0.160 58.081 58.200 0.067 0.000 0.914 120 S CB 1.734 64.993 63.200 0.098 0.000 1.096 120 S HN 0.076 nan 8.310 nan 0.000 0.471 121 A N 2.832 125.658 122.820 0.011 0.000 2.016 121 A HA 0.108 4.428 4.320 -0.000 0.000 0.217 121 A C 1.980 179.534 177.584 -0.049 0.000 1.162 121 A CA 1.837 53.867 52.037 -0.013 0.000 0.662 121 A CB -0.877 18.112 19.000 -0.018 0.000 0.812 121 A HN 1.111 nan 8.150 nan 0.000 0.450 122 T N -3.902 110.593 114.554 -0.097 0.000 3.021 122 T HA 0.160 4.510 4.350 -0.000 0.000 0.245 122 T C 0.728 175.233 174.700 -0.326 0.000 1.028 122 T CA 0.332 62.272 62.100 -0.268 0.000 1.139 122 T CB -0.215 68.398 68.868 -0.425 0.000 0.884 122 T HN 0.375 nan 8.240 nan 0.000 0.457 123 H N 2.066 121.152 119.070 0.028 0.000 2.524 123 H HA 0.481 5.036 4.556 -0.000 0.000 0.353 123 H C 0.106 175.465 175.328 0.052 0.000 1.136 123 H CA -0.399 55.666 56.048 0.027 0.000 1.193 123 H CB 1.701 31.474 29.762 0.019 0.000 1.558 123 H HN 0.444 nan 8.280 nan 0.000 0.515 124 T N -0.625 114.041 114.554 0.187 0.000 2.903 124 T HA 0.250 4.600 4.350 -0.000 0.000 0.314 124 T C 1.150 175.945 174.700 0.157 0.000 1.078 124 T CA -0.597 61.598 62.100 0.159 0.000 1.114 124 T CB 0.324 69.275 68.868 0.139 0.000 0.987 124 T HN 0.410 nan 8.240 nan 0.000 0.548 125 V N 1.470 121.473 119.914 0.149 0.000 3.766 125 V HA 0.359 4.479 4.120 -0.000 0.000 0.286 125 V C 0.855 177.045 176.094 0.159 0.000 1.055 125 V CA -0.841 61.519 62.300 0.100 0.000 1.060 125 V CB -0.218 31.553 31.823 -0.087 0.000 1.210 125 V HN 0.928 nan 8.190 nan 0.000 0.457 126 R N 1.145 121.748 120.500 0.171 0.000 4.390 126 R HA 0.384 4.724 4.340 -0.000 0.000 0.229 126 R C 0.588 176.985 176.300 0.163 0.000 1.674 126 R CA 0.293 56.519 56.100 0.211 0.000 1.526 126 R CB -0.076 30.359 30.300 0.226 0.000 1.418 126 R HN 0.996 nan 8.270 nan 0.000 0.790 127 G N 0.310 109.187 108.800 0.127 0.000 2.483 127 G HA2 0.310 4.270 3.960 -0.000 0.000 0.248 127 G HA3 0.310 4.270 3.960 -0.000 0.000 0.248 127 G C -0.389 174.442 174.900 -0.116 0.000 1.248 127 G CA -0.178 44.842 45.100 -0.133 0.000 0.838 127 G HN 0.163 nan 8.290 nan 0.000 0.566 128 V N 2.292 121.965 119.914 -0.402 0.000 2.482 128 V HA 0.365 4.484 4.120 -0.000 0.000 0.295 128 V C -1.044 174.759 176.094 -0.485 0.000 1.026 128 V CA -0.672 61.509 62.300 -0.198 0.000 0.856 128 V CB 1.194 32.973 31.823 -0.074 0.000 1.001 128 V HN 0.587 nan 8.190 nan 0.000 0.424 129 F N 4.844 124.779 119.950 -0.025 0.000 2.404 129 F HA 0.626 5.153 4.527 -0.001 0.000 0.354 129 F C 0.211 175.951 175.800 -0.100 0.000 1.122 129 F CA -0.657 57.324 58.000 -0.030 0.000 1.080 129 F CB 1.294 40.333 39.000 0.065 0.000 1.131 129 F HN 0.257 nan 8.300 nan 0.000 0.471 130 I N 4.156 124.759 120.570 0.054 0.000 2.315 130 I HA 0.406 4.575 4.170 -0.000 0.000 0.291 130 I C -0.734 175.304 176.117 -0.131 0.000 1.006 130 I CA -0.554 60.752 61.300 0.008 0.000 1.265 130 I CB 1.172 39.244 38.000 0.121 0.000 1.387 130 I HN 0.230 nan 8.210 nan 0.000 0.475 131 V N 5.518 125.203 119.914 -0.380 0.000 2.483 131 V HA 0.271 4.391 4.120 -0.000 0.000 0.297 131 V C -0.391 175.240 176.094 -0.773 0.000 1.027 131 V CA -0.828 61.091 62.300 -0.635 0.000 0.855 131 V CB 1.750 32.864 31.823 -1.183 0.000 0.995 131 V HN 0.804 nan 8.190 nan 0.000 0.424 132 D N 4.396 124.176 120.400 -1.034 0.000 2.433 132 D HA 0.370 5.010 4.640 -0.000 0.000 0.255 132 D C 1.143 176.890 176.300 -0.921 0.000 1.226 132 D CA -0.044 52.861 54.000 -1.825 0.000 1.015 132 D CB 1.393 41.179 40.800 -1.689 0.000 1.091 132 D HN 0.496 nan 8.370 nan 0.000 0.527 133 A N -0.310 122.064 122.820 -0.742 0.000 2.216 133 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 133 A C 1.839 179.373 177.584 -0.083 0.000 1.160 133 A CA 0.582 52.516 52.037 -0.172 0.000 0.725 133 A CB -0.539 18.506 19.000 0.076 0.000 0.784 133 A HN 0.516 nan 8.150 nan 0.000 0.472 134 R N -1.537 118.878 120.500 -0.141 0.000 2.334 134 R HA 0.228 4.568 4.340 -0.000 0.000 0.216 134 R C 1.115 177.385 176.300 -0.050 0.000 0.905 134 R CA 0.513 56.573 56.100 -0.067 0.000 1.064 134 R CB 0.180 30.440 30.300 -0.066 0.000 1.046 134 R HN 0.608 nan 8.270 nan 0.000 0.508 135 G N 0.988 109.739 108.800 -0.081 0.000 2.132 135 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.234 135 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.234 135 G C -0.003 174.885 174.900 -0.020 0.000 0.989 135 G CA -0.072 45.026 45.100 -0.002 0.000 0.676 135 G HN 0.132 nan 8.290 nan 0.000 0.522 136 V N 1.483 121.327 119.914 -0.117 0.000 2.472 136 V HA 0.516 4.636 4.120 -0.000 0.000 0.290 136 V C 1.080 177.105 176.094 -0.114 0.000 1.037 136 V CA -0.835 61.416 62.300 -0.081 0.000 0.908 136 V CB 1.701 33.468 31.823 -0.092 0.000 0.985 136 V HN 0.307 nan 8.190 nan 0.000 0.454 137 I N 5.962 126.526 120.570 -0.010 0.000 2.517 137 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 137 I C 1.260 177.375 176.117 -0.002 0.000 1.106 137 I CA 0.024 61.345 61.300 0.036 0.000 1.402 137 I CB 0.416 38.513 38.000 0.161 0.000 1.399 137 I HN 0.614 nan 8.210 nan 0.000 0.535 138 R N 3.361 123.844 120.500 -0.027 0.000 2.225 138 R HA 0.293 4.633 4.340 -0.000 0.000 0.194 138 R C -0.024 176.300 176.300 0.040 0.000 0.957 138 R CA 0.405 56.501 56.100 -0.006 0.000 1.042 138 R CB 0.504 30.786 30.300 -0.031 0.000 1.004 138 R HN 0.560 nan 8.270 nan 0.000 0.509 139 T N 0.760 115.339 114.554 0.041 0.000 2.957 139 T HA 0.512 4.862 4.350 -0.000 0.000 0.336 139 T C -1.098 173.584 174.700 -0.031 0.000 1.462 139 T CA -0.566 61.547 62.100 0.023 0.000 1.073 139 T CB 2.400 71.293 68.868 0.042 0.000 1.319 139 T HN -0.115 nan 8.240 nan 0.000 0.485 140 M N 3.133 122.678 119.600 -0.092 0.000 2.326 140 M HA 0.599 5.078 4.480 -0.000 0.000 0.292 140 M C -1.568 174.550 176.300 -0.303 0.000 1.081 140 M CA -0.727 54.386 55.300 -0.311 0.000 0.919 140 M CB 2.173 34.568 32.600 -0.342 0.000 1.634 140 M HN 0.311 nan 8.290 nan 0.000 0.451 141 L N 2.311 123.281 121.223 -0.422 0.000 2.362 141 L HA 0.617 4.957 4.340 -0.000 0.000 0.271 141 L C -1.577 175.064 176.870 -0.381 0.000 1.002 141 L CA -0.766 53.954 54.840 -0.200 0.000 0.818 141 L CB 1.685 43.792 42.059 0.081 0.000 1.298 141 L HN 0.597 nan 8.230 nan 0.000 0.420 142 Y N 1.497 121.806 120.300 0.014 0.000 2.526 142 Y HA 0.455 5.005 4.550 -0.000 0.000 0.328 142 Y C -0.722 175.170 175.900 -0.013 0.000 0.995 142 Y CA -0.558 57.533 58.100 -0.016 0.000 1.304 142 Y CB 0.983 39.386 38.460 -0.096 0.000 1.096 142 Y HN 0.334 nan 8.280 nan 0.000 0.499 143 Y N 4.325 124.654 120.300 0.049 0.000 2.335 143 Y HA 0.435 4.985 4.550 -0.001 0.000 0.323 143 Y C -2.002 173.925 175.900 0.046 0.000 1.224 143 Y CA -2.583 55.544 58.100 0.046 0.000 1.241 143 Y CB 0.792 39.279 38.460 0.045 0.000 1.235 143 Y HN 0.347 nan 8.280 nan 0.000 0.492 144 P HA 0.168 nan 4.420 nan 0.000 0.278 144 P C 0.324 177.711 177.300 0.144 0.000 1.258 144 P CA -0.415 62.759 63.100 0.123 0.000 0.811 144 P CB 0.952 32.700 31.700 0.080 0.000 1.063 145 M N 0.558 120.226 119.600 0.114 0.000 2.152 145 M HA -0.262 4.217 4.480 -0.000 0.000 0.251 145 M C 1.664 178.022 176.300 0.097 0.000 1.080 145 M CA 2.309 57.671 55.300 0.103 0.000 1.079 145 M CB -0.759 31.890 32.600 0.081 0.000 1.317 145 M HN 0.509 nan 8.290 nan 0.000 0.404 146 E N -0.353 119.901 120.200 0.089 0.000 2.489 146 E HA 0.037 4.386 4.350 -0.000 0.000 0.193 146 E C -0.249 176.405 176.600 0.089 0.000 1.057 146 E CA 0.260 56.706 56.400 0.077 0.000 0.866 146 E CB 0.112 29.847 29.700 0.059 0.000 0.916 146 E HN 0.397 nan 8.360 nan 0.000 0.500 147 L N 0.767 122.064 121.223 0.124 0.000 2.482 147 L HA 0.581 4.920 4.340 -0.000 0.000 0.269 147 L C -0.260 176.707 176.870 0.161 0.000 0.967 147 L CA -0.430 54.498 54.840 0.146 0.000 0.851 147 L CB 1.950 44.122 42.059 0.190 0.000 1.242 147 L HN 0.017 nan 8.230 nan 0.000 0.404 148 G N 3.677 112.530 108.800 0.089 0.000 2.539 148 G HA2 0.421 4.381 3.960 -0.000 0.000 0.258 148 G HA3 0.421 4.381 3.960 -0.000 0.000 0.258 148 G C -0.219 174.595 174.900 -0.143 0.000 1.202 148 G CA -0.632 44.469 45.100 0.003 0.000 0.851 148 G HN 0.713 nan 8.290 nan 0.000 0.556 149 R N -0.827 119.438 120.500 -0.392 0.000 2.707 149 R HA 0.257 4.596 4.340 -0.000 0.000 0.270 149 R C -0.500 175.584 176.300 -0.359 0.000 1.083 149 R CA -0.643 55.032 56.100 -0.708 0.000 1.182 149 R CB 0.577 30.451 30.300 -0.711 0.000 1.084 149 R HN 0.300 nan 8.270 nan 0.000 0.528 150 L N 2.331 123.380 121.223 -0.289 0.000 2.264 150 L HA 0.128 4.468 4.340 -0.000 0.000 0.287 150 L C 0.538 177.253 176.870 -0.258 0.000 1.039 150 L CA 0.141 54.870 54.840 -0.185 0.000 0.829 150 L CB 1.616 43.632 42.059 -0.071 0.000 1.211 150 L HN 0.519 nan 8.230 nan 0.000 0.427 151 V N 3.261 122.967 119.914 -0.347 0.000 2.626 151 V HA -0.148 3.971 4.120 -0.000 0.000 0.252 151 V C 1.592 177.487 176.094 -0.333 0.000 1.067 151 V CA 1.402 63.411 62.300 -0.485 0.000 1.081 151 V CB -0.651 30.719 31.823 -0.756 0.000 0.686 151 V HN 0.744 nan 8.190 nan 0.000 0.468 152 D N 0.228 120.476 120.400 -0.254 0.000 2.178 152 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 152 D C 2.175 178.365 176.300 -0.183 0.000 0.980 152 D CA 1.533 55.399 54.000 -0.223 0.000 0.842 152 D CB 0.065 40.805 40.800 -0.099 0.000 0.948 152 D HN 0.583 nan 8.370 nan 0.000 0.472 153 E N 0.956 121.085 120.200 -0.119 0.000 2.107 153 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 153 E C 2.162 178.719 176.600 -0.072 0.000 0.982 153 E CA 0.562 56.928 56.400 -0.057 0.000 0.809 153 E CB -0.288 29.406 29.700 -0.010 0.000 0.756 153 E HN 0.258 nan 8.360 nan 0.000 0.459 154 I N 0.492 121.004 120.570 -0.097 0.000 2.163 154 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 154 I C 2.361 178.415 176.117 -0.105 0.000 1.085 154 I CA 1.037 62.314 61.300 -0.038 0.000 1.347 154 I CB -0.447 37.568 38.000 0.026 0.000 1.044 154 I HN 0.176 nan 8.210 nan 0.000 0.408 155 L N 0.329 121.344 121.223 -0.345 0.000 1.990 155 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 155 L C 2.860 179.447 176.870 -0.471 0.000 1.072 155 L CA 1.588 55.988 54.840 -0.734 0.000 0.755 155 L CB -0.719 40.440 42.059 -1.499 0.000 0.889 155 L HN 0.261 nan 8.230 nan 0.000 0.432 156 R N 0.458 120.823 120.500 -0.226 0.000 2.103 156 R HA -0.209 4.130 4.340 -0.000 0.000 0.242 156 R C 2.282 178.627 176.300 0.076 0.000 1.142 156 R CA 1.763 57.923 56.100 0.101 0.000 0.960 156 R CB -0.330 30.061 30.300 0.152 0.000 0.858 156 R HN 0.335 nan 8.270 nan 0.000 0.439 157 I N -0.050 120.532 120.570 0.020 0.000 2.179 157 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 157 I C 2.261 178.384 176.117 0.010 0.000 1.088 157 I CA 1.004 62.327 61.300 0.038 0.000 1.357 157 I CB -0.080 37.948 38.000 0.047 0.000 1.051 157 I HN 0.018 nan 8.210 nan 0.000 0.409 158 V N 0.480 120.369 119.914 -0.042 0.000 2.307 158 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 158 V C 2.550 178.493 176.094 -0.251 0.000 1.045 158 V CA 1.563 63.766 62.300 -0.162 0.000 1.024 158 V CB -0.686 31.050 31.823 -0.145 0.000 0.651 158 V HN 0.334 nan 8.190 nan 0.000 0.449 159 K N 0.533 120.861 120.400 -0.120 0.000 2.009 159 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 159 K C 2.272 178.844 176.600 -0.046 0.000 1.049 159 K CA 1.903 58.168 56.287 -0.037 0.000 0.929 159 K CB -0.661 31.953 32.500 0.189 0.000 0.714 159 K HN 0.427 nan 8.250 nan 0.000 0.440 160 A N 1.311 124.135 122.820 0.007 0.000 1.908 160 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 160 A C 2.392 179.893 177.584 -0.139 0.000 1.181 160 A CA 1.316 53.292 52.037 -0.102 0.000 0.627 160 A CB -0.568 18.410 19.000 -0.037 0.000 0.818 160 A HN 0.303 nan 8.150 nan 0.000 0.445 161 L N -1.018 120.165 121.223 -0.068 0.000 2.093 161 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 161 L C 2.567 179.443 176.870 0.011 0.000 1.085 161 L CA 1.521 56.371 54.840 0.017 0.000 0.755 161 L CB -0.348 41.812 42.059 0.169 0.000 0.904 161 L HN 0.381 nan 8.230 nan 0.000 0.435 162 K N -0.257 120.056 120.400 -0.144 0.000 2.155 162 K HA -0.088 4.231 4.320 -0.000 0.000 0.203 162 K C 2.093 178.646 176.600 -0.078 0.000 1.052 162 K CA 0.815 57.011 56.287 -0.152 0.000 0.948 162 K CB 0.078 32.361 32.500 -0.360 0.000 0.728 162 K HN 0.269 nan 8.250 nan 0.000 0.448 163 L N 0.003 121.160 121.223 -0.109 0.000 2.044 163 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 163 L C 2.445 179.248 176.870 -0.112 0.000 1.075 163 L CA 1.320 56.094 54.840 -0.111 0.000 0.747 163 L CB -0.816 41.137 42.059 -0.175 0.000 0.903 163 L HN 0.327 nan 8.230 nan 0.000 0.435 164 G N -0.266 108.449 108.800 -0.141 0.000 2.505 164 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.220 164 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.220 164 G C 1.087 175.969 174.900 -0.031 0.000 1.145 164 G CA 1.160 46.200 45.100 -0.100 0.000 0.761 164 G HN 0.326 nan 8.290 nan 0.000 0.571 165 D N 0.576 120.982 120.400 0.009 0.000 2.084 165 D HA -0.088 4.552 4.640 -0.000 0.000 0.196 165 D C 3.073 179.394 176.300 0.036 0.000 0.985 165 D CA 1.686 55.715 54.000 0.049 0.000 0.826 165 D CB -0.528 40.344 40.800 0.120 0.000 0.978 165 D HN 0.434 nan 8.370 nan 0.000 0.456 166 S N 0.309 116.024 115.700 0.026 0.000 2.383 166 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 166 S C 2.117 176.725 174.600 0.014 0.000 1.026 166 S CA 0.639 58.852 58.200 0.022 0.000 0.981 166 S CB -0.583 62.628 63.200 0.018 0.000 0.818 166 S HN 0.229 nan 8.310 nan 0.000 0.472 167 L N 0.526 121.749 121.223 -0.001 0.000 2.558 167 L HA 0.217 4.556 4.340 -0.000 0.000 0.225 167 L C 0.180 177.054 176.870 0.006 0.000 1.128 167 L CA 0.011 54.852 54.840 0.003 0.000 0.868 167 L CB -0.558 41.496 42.059 -0.008 0.000 1.006 167 L HN 0.168 nan 8.230 nan 0.000 0.454 168 K N 1.125 121.526 120.400 0.002 0.000 3.244 168 K HA -0.137 4.182 4.320 -0.000 0.000 0.270 168 K C -0.590 176.001 176.600 -0.014 0.000 1.016 168 K CA 0.576 56.865 56.287 0.003 0.000 0.754 168 K CB -1.442 31.069 32.500 0.019 0.000 1.326 168 K HN 0.264 nan 8.250 nan 0.000 0.465 169 R N -0.580 119.897 120.500 -0.038 0.000 2.673 169 R HA 0.611 4.951 4.340 -0.000 0.000 0.281 169 R C -0.197 176.052 176.300 -0.084 0.000 0.991 169 R CA -0.391 55.674 56.100 -0.059 0.000 0.896 169 R CB 2.029 32.286 30.300 -0.071 0.000 1.201 169 R HN 0.290 nan 8.270 nan 0.000 0.457 170 A N 1.617 124.388 122.820 -0.083 0.000 2.286 170 A HA 0.631 4.951 4.320 -0.000 0.000 0.286 170 A C -0.428 177.065 177.584 -0.152 0.000 1.097 170 A CA -0.464 51.513 52.037 -0.100 0.000 0.821 170 A CB 0.877 19.830 19.000 -0.078 0.000 1.076 170 A HN 0.327 nan 8.150 nan 0.000 0.490 171 V N 3.189 123.002 119.914 -0.167 0.000 2.444 171 V HA 0.394 4.513 4.120 -0.000 0.000 0.294 171 V C -2.080 173.953 176.094 -0.102 0.000 1.022 171 V CA -1.225 60.930 62.300 -0.242 0.000 0.850 171 V CB 1.261 32.884 31.823 -0.333 0.000 0.992 171 V HN 0.926 nan 8.190 nan 0.000 0.426 172 P HA 0.252 nan 4.420 nan 0.000 0.269 172 P C -0.074 177.277 177.300 0.085 0.000 1.215 172 P CA -0.121 62.994 63.100 0.025 0.000 0.780 172 P CB 0.697 32.435 31.700 0.064 0.000 0.898 173 A N 2.470 125.317 122.820 0.044 0.000 2.603 173 A HA -0.048 4.272 4.320 -0.000 0.000 0.235 173 A C 0.912 178.547 177.584 0.084 0.000 1.035 173 A CA 0.863 52.931 52.037 0.052 0.000 0.755 173 A CB -0.787 18.229 19.000 0.026 0.000 0.954 173 A HN 0.775 nan 8.150 nan 0.000 0.511 174 D N -0.860 119.591 120.400 0.085 0.000 3.079 174 D HA -0.182 4.457 4.640 -0.000 0.000 0.214 174 D C -0.225 176.119 176.300 0.074 0.000 1.145 174 D CA 1.515 55.551 54.000 0.060 0.000 0.958 174 D CB -1.842 38.969 40.800 0.018 0.000 1.117 174 D HN 0.803 nan 8.370 nan 0.000 0.416 175 W N 3.137 124.424 121.300 -0.023 0.000 2.257 175 W HA 0.175 4.834 4.660 -0.001 0.000 0.337 175 W C -1.451 175.058 176.519 -0.017 0.000 1.321 175 W CA -0.617 56.715 57.345 -0.023 0.000 1.267 175 W CB 0.534 29.984 29.460 -0.017 0.000 1.187 175 W HN -0.091 nan 8.180 nan 0.000 0.565 176 P HA 0.095 nan 4.420 nan 0.000 0.254 176 P C -0.562 176.347 177.300 -0.652 0.000 1.620 176 P CA 0.315 62.483 63.100 -1.553 0.000 1.050 176 P CB 0.303 30.967 31.700 -1.726 0.000 1.539 177 N N 0.786 119.276 118.700 -0.350 0.000 2.541 177 N HA 0.053 4.793 4.740 -0.000 0.000 0.297 177 N C 0.038 175.483 175.510 -0.108 0.000 1.503 177 N CA -0.188 52.745 53.050 -0.195 0.000 0.919 177 N CB -0.080 38.315 38.487 -0.153 0.000 1.305 177 N HN 0.259 nan 8.380 nan 0.000 0.501 178 N N 1.027 119.680 118.700 -0.078 0.000 2.454 178 N HA -0.041 4.699 4.740 -0.000 0.000 0.254 178 N C 0.402 175.877 175.510 -0.058 0.000 1.228 178 N CA 0.382 53.414 53.050 -0.030 0.000 0.900 178 N CB 1.115 39.612 38.487 0.016 0.000 1.089 178 N HN 0.100 nan 8.380 nan 0.000 0.449 179 E N 2.680 122.854 120.200 -0.043 0.000 2.358 179 E HA -0.001 4.348 4.350 -0.000 0.000 0.195 179 E C 1.152 177.711 176.600 -0.067 0.000 1.010 179 E CA 0.793 57.164 56.400 -0.048 0.000 0.856 179 E CB 0.223 29.905 29.700 -0.030 0.000 0.795 179 E HN 0.649 nan 8.360 nan 0.000 0.504 180 I N 0.163 120.681 120.570 -0.087 0.000 2.512 180 I HA -0.005 4.165 4.170 -0.000 0.000 0.247 180 I C 1.909 177.849 176.117 -0.295 0.000 1.094 180 I CA 0.696 61.906 61.300 -0.150 0.000 1.427 180 I CB 0.075 38.009 38.000 -0.110 0.000 1.149 180 I HN 0.072 nan 8.210 nan 0.000 0.438 181 I N -1.851 118.488 120.570 -0.384 0.000 4.050 181 I HA 0.543 4.713 4.170 -0.000 0.000 0.327 181 I C 1.212 177.130 176.117 -0.331 0.000 1.473 181 I CA 0.080 60.936 61.300 -0.740 0.000 1.124 181 I CB 0.021 37.108 38.000 -1.523 0.000 1.129 181 I HN 0.301 nan 8.210 nan 0.000 0.428 182 G N 3.987 112.691 108.800 -0.161 0.000 2.686 182 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.329 182 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.329 182 G C 0.708 175.569 174.900 -0.064 0.000 1.187 182 G CA 0.999 46.044 45.100 -0.092 0.000 0.965 182 G HN 0.783 nan 8.290 nan 0.000 0.549 183 E N 1.700 121.899 120.200 -0.003 0.000 2.476 183 E HA 0.431 4.781 4.350 -0.000 0.000 0.196 183 E C 1.182 178.044 176.600 0.436 0.000 1.029 183 E CA 0.268 56.724 56.400 0.092 0.000 0.896 183 E CB 0.120 29.795 29.700 -0.042 0.000 1.012 183 E HN 0.867 nan 8.360 nan 0.000 0.475 184 G N 1.492 110.490 108.800 0.328 0.000 2.544 184 G HA2 0.346 4.306 3.960 -0.000 0.000 0.242 184 G HA3 0.346 4.306 3.960 -0.000 0.000 0.242 184 G C -0.424 174.683 174.900 0.345 0.000 1.247 184 G CA -0.368 44.999 45.100 0.446 0.000 0.840 184 G HN 0.134 nan 8.290 nan 0.000 0.578 185 L N 0.769 122.171 121.223 0.298 0.000 2.334 185 L HA 0.491 4.830 4.340 -0.000 0.000 0.273 185 L C -0.036 176.927 176.870 0.155 0.000 1.013 185 L CA -0.861 54.040 54.840 0.101 0.000 0.816 185 L CB 2.169 44.230 42.059 0.002 0.000 1.278 185 L HN 0.330 nan 8.230 nan 0.000 0.431 186 I N 2.059 122.659 120.570 0.050 0.000 2.331 186 I HA 0.201 4.370 4.170 -0.000 0.000 0.292 186 I C -0.215 175.894 176.117 -0.014 0.000 0.998 186 I CA -0.737 60.600 61.300 0.062 0.000 1.267 186 I CB 1.881 39.862 38.000 -0.031 0.000 1.386 186 I HN 0.205 nan 8.210 nan 0.000 0.476 187 V N 8.577 128.456 119.914 -0.058 0.000 2.521 187 V HA 0.104 4.224 4.120 -0.000 0.000 0.286 187 V C -1.992 174.060 176.094 -0.070 0.000 1.034 187 V CA -1.420 60.784 62.300 -0.159 0.000 1.045 187 V CB -0.039 31.512 31.823 -0.454 0.000 0.974 187 V HN 0.608 nan 8.190 nan 0.000 0.480 188 P HA 0.141 nan 4.420 nan 0.000 0.262 188 P C -2.459 174.863 177.300 0.037 0.000 1.182 188 P CA -0.611 62.487 63.100 -0.004 0.000 0.761 188 P CB -0.270 31.431 31.700 0.003 0.000 0.795 189 P HA 0.241 nan 4.420 nan 0.000 0.272 189 P C -2.397 175.021 177.300 0.197 0.000 1.230 189 P CA -1.378 61.820 63.100 0.165 0.000 0.788 189 P CB -0.827 30.991 31.700 0.196 0.000 0.949 190 P HA 0.060 nan 4.420 nan 0.000 0.269 190 P C 0.588 178.022 177.300 0.223 0.000 1.209 190 P CA 0.202 63.443 63.100 0.236 0.000 0.776 190 P CB 0.139 32.005 31.700 0.276 0.000 0.876 191 T N -3.283 111.348 114.554 0.127 0.000 3.044 191 T HA 0.209 4.559 4.350 -0.000 0.000 0.260 191 T C 0.386 175.112 174.700 0.042 0.000 1.019 191 T CA -0.030 62.130 62.100 0.099 0.000 0.921 191 T CB -0.517 68.394 68.868 0.071 0.000 1.053 191 T HN 0.532 nan 8.240 nan 0.000 0.533 192 T N -1.865 112.692 114.554 0.006 0.000 2.903 192 T HA 0.496 4.846 4.350 -0.000 0.000 0.299 192 T C 0.566 175.201 174.700 -0.108 0.000 1.093 192 T CA -0.746 61.330 62.100 -0.040 0.000 1.002 192 T CB 2.427 71.283 68.868 -0.021 0.000 1.127 192 T HN -0.020 nan 8.240 nan 0.000 0.488 193 E N 0.645 120.761 120.200 -0.141 0.000 2.058 193 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 193 E C 1.158 177.673 176.600 -0.143 0.000 0.997 193 E CA 1.705 57.985 56.400 -0.199 0.000 0.801 193 E CB -0.039 29.570 29.700 -0.152 0.000 0.746 193 E HN 0.669 nan 8.360 nan 0.000 0.450 194 D N 0.348 120.700 120.400 -0.080 0.000 2.117 194 D HA -0.161 4.478 4.640 -0.000 0.000 0.197 194 D C 1.944 178.225 176.300 -0.032 0.000 0.987 194 D CA 0.857 54.828 54.000 -0.049 0.000 0.829 194 D CB -0.233 40.551 40.800 -0.027 0.000 0.961 194 D HN 0.163 nan 8.370 nan 0.000 0.460 195 Q N 0.070 119.857 119.800 -0.021 0.000 2.030 195 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 195 Q C 2.210 178.224 176.000 0.023 0.000 0.986 195 Q CA 1.590 57.402 55.803 0.015 0.000 0.843 195 Q CB -0.201 28.556 28.738 0.033 0.000 0.904 195 Q HN 0.238 nan 8.270 nan 0.000 0.420 196 A N 1.748 124.541 122.820 -0.044 0.000 1.927 196 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 196 A C 2.014 179.591 177.584 -0.013 0.000 1.185 196 A CA 2.168 54.167 52.037 -0.064 0.000 0.639 196 A CB -0.729 17.941 19.000 -0.552 0.000 0.820 196 A HN 0.492 nan 8.150 nan 0.000 0.451 197 R N -0.837 119.628 120.500 -0.059 0.000 2.127 197 R HA 0.257 4.596 4.340 -0.000 0.000 0.217 197 R C 2.081 178.395 176.300 0.022 0.000 1.074 197 R CA 1.208 57.299 56.100 -0.014 0.000 0.991 197 R CB -0.505 29.773 30.300 -0.036 0.000 0.895 197 R HN 0.300 nan 8.270 nan 0.000 0.450 198 A N 1.606 124.440 122.820 0.024 0.000 2.019 198 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 198 A C 2.232 179.855 177.584 0.066 0.000 1.164 198 A CA 1.192 53.251 52.037 0.036 0.000 0.644 198 A CB -0.516 18.502 19.000 0.031 0.000 0.805 198 A HN 0.423 nan 8.150 nan 0.000 0.449 199 R N -1.052 119.512 120.500 0.106 0.000 2.073 199 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 199 R C 1.928 178.310 176.300 0.137 0.000 1.120 199 R CA 1.455 57.651 56.100 0.160 0.000 0.967 199 R CB -0.223 30.213 30.300 0.228 0.000 0.862 199 R HN 0.400 nan 8.270 nan 0.000 0.436 200 M N 0.351 120.028 119.600 0.129 0.000 2.446 200 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 200 M C 1.083 177.417 176.300 0.056 0.000 1.066 200 M CA 1.512 56.874 55.300 0.104 0.000 1.087 200 M CB -0.301 32.372 32.600 0.122 0.000 1.406 200 M HN 0.220 nan 8.290 nan 0.000 0.459 201 E N -0.363 119.861 120.200 0.040 0.000 2.447 201 E HA -0.016 4.333 4.350 -0.000 0.000 0.195 201 E C 1.826 178.426 176.600 -0.001 0.000 1.028 201 E CA 0.593 57.003 56.400 0.017 0.000 0.876 201 E CB 0.279 29.986 29.700 0.012 0.000 0.885 201 E HN 0.482 nan 8.360 nan 0.000 0.500 202 S N -0.735 114.962 115.700 -0.004 0.000 2.478 202 S HA 0.078 4.548 4.470 -0.000 0.000 0.222 202 S C 1.895 176.451 174.600 -0.073 0.000 1.008 202 S CA 0.339 58.515 58.200 -0.040 0.000 0.928 202 S CB 0.096 63.266 63.200 -0.050 0.000 0.781 202 S HN 0.281 nan 8.310 nan 0.000 0.518 203 G N 1.683 110.446 108.800 -0.060 0.000 2.244 203 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.274 203 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.274 203 G C 0.632 175.433 174.900 -0.165 0.000 1.002 203 G CA 0.839 45.888 45.100 -0.086 0.000 0.740 203 G HN 0.619 nan 8.290 nan 0.000 0.516 204 Q N -1.527 118.111 119.800 -0.269 0.000 2.364 204 Q HA 0.057 4.397 4.340 -0.000 0.000 0.209 204 Q C 0.198 175.781 176.000 -0.695 0.000 0.977 204 Q CA 0.891 56.360 55.803 -0.558 0.000 0.885 204 Q CB 0.022 28.271 28.738 -0.815 0.000 0.941 204 Q HN 0.744 nan 8.270 nan 0.000 0.464 205 Y N -1.499 118.746 120.300 -0.092 0.000 2.597 205 Y HA 0.407 4.957 4.550 -0.000 0.000 0.340 205 Y C -0.562 175.199 175.900 -0.231 0.000 1.097 205 Y CA -1.435 56.576 58.100 -0.148 0.000 1.037 205 Y CB 1.275 39.688 38.460 -0.078 0.000 1.305 205 Y HN -0.256 nan 8.280 nan 0.000 0.463 206 R N 0.946 121.286 120.500 -0.267 0.000 2.491 206 R HA 0.500 4.840 4.340 -0.000 0.000 0.283 206 R C -1.481 174.686 176.300 -0.221 0.000 1.072 206 R CA 0.159 56.011 56.100 -0.413 0.000 1.048 206 R CB 0.282 29.991 30.300 -0.985 0.000 0.983 206 R HN 0.591 nan 8.270 nan 0.000 0.450 207 c N 3.997 122.545 118.600 -0.086 0.000 2.609 207 c HA 0.338 4.908 4.570 -0.000 0.000 0.313 207 c C 1.035 175.064 174.090 -0.102 0.000 1.175 207 c CA -0.843 55.465 56.329 -0.035 0.000 1.434 207 c CB 1.645 44.154 42.510 -0.001 0.000 2.005 207 c HN 0.777 nan 8.230 nan 0.000 0.471 208 L N 1.077 122.160 121.223 -0.233 0.000 2.463 208 L HA 0.271 4.611 4.340 -0.000 0.000 0.219 208 L C 0.428 177.094 176.870 -0.341 0.000 1.088 208 L CA 1.425 56.073 54.840 -0.320 0.000 0.849 208 L CB -0.490 41.242 42.059 -0.546 0.000 1.012 208 L HN 0.723 nan 8.230 nan 0.000 0.468 209 D N -1.985 118.153 120.400 -0.437 0.000 2.692 209 D HA 0.089 4.729 4.640 -0.000 0.000 0.290 209 D C 0.556 176.637 176.300 -0.364 0.000 1.281 209 D CA -0.521 53.194 54.000 -0.474 0.000 0.804 209 D CB 0.684 40.936 40.800 -0.913 0.000 1.331 209 D HN 0.015 nan 8.370 nan 0.000 0.432 210 W N 1.124 122.375 121.300 -0.081 0.000 2.387 210 W HA -0.073 4.587 4.660 -0.000 0.000 0.272 210 W C 1.192 177.779 176.519 0.114 0.000 1.224 210 W CA 0.650 58.024 57.345 0.048 0.000 1.210 210 W CB -0.929 28.607 29.460 0.126 0.000 1.125 210 W HN 0.524 nan 8.180 nan 0.000 0.572 211 W N -1.543 119.471 121.300 -0.477 0.000 3.197 211 W HA 0.319 4.979 4.660 -0.000 0.000 0.274 211 W C -0.182 176.289 176.519 -0.081 0.000 1.297 211 W CA -0.670 56.443 57.345 -0.387 0.000 1.662 211 W CB -1.481 27.439 29.460 -0.901 0.000 1.106 211 W HN -0.145 nan 8.180 nan 0.000 0.663 212 F N 2.449 122.065 119.950 -0.558 0.000 2.686 212 F HA 0.440 4.967 4.527 -0.000 0.000 0.365 212 F C -0.830 174.879 175.800 -0.151 0.000 1.196 212 F CA -0.512 57.252 58.000 -0.393 0.000 1.198 212 F CB 0.234 38.779 39.000 -0.757 0.000 1.454 212 F HN -0.342 nan 8.300 nan 0.000 0.539 213 c N 4.263 123.023 118.600 0.266 0.000 2.435 213 c HA 0.652 5.221 4.570 -0.000 0.000 0.333 213 c C -0.770 173.500 174.090 0.300 0.000 1.202 213 c CA -0.515 55.940 56.329 0.210 0.000 1.830 213 c CB 1.015 43.539 42.510 0.023 0.000 2.326 213 c HN 0.871 nan 8.230 nan 0.000 0.507 214 W N 1.694 123.009 121.300 0.025 0.000 3.066 214 W HA 0.665 5.324 4.660 -0.000 0.000 0.330 214 W C -1.693 174.873 176.519 0.079 0.000 1.253 214 W CA -0.839 56.528 57.345 0.037 0.000 1.187 214 W CB 0.723 30.248 29.460 0.109 0.000 1.434 214 W HN 0.719 nan 8.180 nan 0.000 0.572 215 D N -0.618 119.948 120.400 0.277 0.000 2.759 215 D HA 0.445 5.085 4.640 -0.000 0.000 0.321 215 D C -0.754 175.700 176.300 0.256 0.000 1.267 215 D CA -0.457 53.599 54.000 0.095 0.000 0.933 215 D CB 1.288 42.162 40.800 0.123 0.000 1.431 215 D HN 0.308 nan 8.370 nan 0.000 0.504 216 T N -2.350 112.301 114.554 0.162 0.000 3.466 216 T HA 0.449 4.799 4.350 -0.000 0.000 0.297 216 T C -1.920 172.863 174.700 0.137 0.000 1.640 216 T CA -0.891 61.329 62.100 0.200 0.000 1.631 216 T CB 0.631 69.614 68.868 0.191 0.000 0.928 216 T HN 0.327 nan 8.240 nan 0.000 0.688 217 P HA 0.384 nan 4.420 nan 0.000 0.255 217 P C 0.407 177.761 177.300 0.090 0.000 1.248 217 P CA -0.217 62.939 63.100 0.092 0.000 0.807 217 P CB 0.044 31.793 31.700 0.081 0.000 1.150 218 A N 1.031 123.927 122.820 0.127 0.000 2.354 218 A HA 0.465 4.785 4.320 -0.000 0.000 0.269 218 A C 0.772 178.423 177.584 0.111 0.000 1.109 218 A CA -0.233 51.887 52.037 0.138 0.000 0.800 218 A CB 0.163 19.319 19.000 0.259 0.000 1.045 218 A HN 0.314 nan 8.150 nan 0.000 0.489 219 S N 1.891 117.639 115.700 0.082 0.000 2.593 219 S HA 0.166 4.635 4.470 -0.000 0.000 0.269 219 S C 1.147 175.776 174.600 0.048 0.000 1.334 219 S CA -0.026 58.206 58.200 0.053 0.000 1.015 219 S CB 0.696 63.917 63.200 0.034 0.000 0.912 219 S HN 0.794 nan 8.310 nan 0.000 0.541 220 R N 0.846 121.361 120.500 0.024 0.000 2.120 220 R HA -0.137 4.202 4.340 -0.000 0.000 0.234 220 R C 1.064 177.354 176.300 -0.017 0.000 1.123 220 R CA 2.186 58.287 56.100 0.002 0.000 0.975 220 R CB -0.641 29.654 30.300 -0.008 0.000 0.866 220 R HN 0.852 nan 8.270 nan 0.000 0.446 221 D N 0.118 120.512 120.400 -0.011 0.000 2.097 221 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 221 D C 1.429 177.712 176.300 -0.029 0.000 0.984 221 D CA 1.355 55.339 54.000 -0.027 0.000 0.826 221 D CB -0.151 40.638 40.800 -0.018 0.000 0.973 221 D HN 0.196 nan 8.370 nan 0.000 0.460 222 D N 0.232 120.641 120.400 0.015 0.000 2.104 222 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 222 D C 2.262 178.603 176.300 0.068 0.000 0.994 222 D CA 0.632 54.670 54.000 0.063 0.000 0.830 222 D CB -0.481 40.396 40.800 0.129 0.000 0.959 222 D HN 0.080 nan 8.370 nan 0.000 0.452 223 V N 1.450 121.389 119.914 0.041 0.000 2.295 223 V HA -0.209 3.910 4.120 -0.000 0.000 0.246 223 V C 2.278 178.248 176.094 -0.207 0.000 1.049 223 V CA 1.703 63.947 62.300 -0.093 0.000 1.024 223 V CB -0.410 31.371 31.823 -0.071 0.000 0.648 223 V HN 0.234 nan 8.190 nan 0.000 0.447 224 E N -0.359 119.748 120.200 -0.155 0.000 2.152 224 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 224 E C 2.146 178.594 176.600 -0.253 0.000 0.983 224 E CA 1.011 57.300 56.400 -0.184 0.000 0.818 224 E CB -0.066 29.555 29.700 -0.131 0.000 0.758 224 E HN 0.706 nan 8.360 nan 0.000 0.467 225 E N 1.216 121.257 120.200 -0.266 0.000 2.038 225 E HA -0.228 4.121 4.350 -0.000 0.000 0.195 225 E C 2.112 178.254 176.600 -0.763 0.000 1.000 225 E CA 1.238 57.374 56.400 -0.440 0.000 0.803 225 E CB -0.070 29.461 29.700 -0.282 0.000 0.750 225 E HN 0.204 nan 8.360 nan 0.000 0.448 226 A N 1.221 123.758 122.820 -0.472 0.000 1.877 226 A HA -0.214 4.105 4.320 -0.000 0.000 0.216 226 A C 2.211 179.598 177.584 -0.329 0.000 1.186 226 A CA 1.722 53.554 52.037 -0.343 0.000 0.620 226 A CB -0.621 18.334 19.000 -0.076 0.000 0.822 226 A HN 0.244 nan 8.150 nan 0.000 0.443 227 R N -0.403 119.892 120.500 -0.341 0.000 2.096 227 R HA -0.168 4.171 4.340 -0.000 0.000 0.235 227 R C 2.479 178.644 176.300 -0.224 0.000 1.127 227 R CA 1.643 57.585 56.100 -0.263 0.000 0.968 227 R CB -0.299 29.848 30.300 -0.255 0.000 0.861 227 R HN 0.605 nan 8.270 nan 0.000 0.440 228 R N -0.169 120.154 120.500 -0.295 0.000 2.091 228 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 228 R C 1.840 178.061 176.300 -0.131 0.000 1.136 228 R CA 2.006 57.967 56.100 -0.231 0.000 0.959 228 R CB -0.648 29.495 30.300 -0.263 0.000 0.856 228 R HN 0.416 nan 8.270 nan 0.000 0.437 229 Y N 0.759 120.995 120.300 -0.106 0.000 2.139 229 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 229 Y C 2.359 178.200 175.900 -0.098 0.000 1.179 229 Y CA 1.094 59.124 58.100 -0.115 0.000 1.161 229 Y CB -0.197 38.187 38.460 -0.128 0.000 0.970 229 Y HN 0.110 nan 8.280 nan 0.000 0.511 230 L N -0.753 120.499 121.223 0.047 0.000 2.249 230 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 230 L C 2.595 179.451 176.870 -0.023 0.000 1.090 230 L CA 0.514 55.356 54.840 0.004 0.000 0.802 230 L CB -0.389 41.657 42.059 -0.022 0.000 0.947 230 L HN 0.098 nan 8.230 nan 0.000 0.453 231 R N 0.771 121.244 120.500 -0.046 0.000 2.096 231 R HA -0.244 4.096 4.340 -0.000 0.000 0.240 231 R C 2.440 178.722 176.300 -0.030 0.000 1.139 231 R CA 1.908 57.980 56.100 -0.047 0.000 0.952 231 R CB -0.167 30.094 30.300 -0.066 0.000 0.854 231 R HN 0.188 nan 8.270 nan 0.000 0.436 232 R N -0.091 120.398 120.500 -0.018 0.000 2.070 232 R HA -0.127 4.213 4.340 -0.000 0.000 0.233 232 R C 2.194 178.486 176.300 -0.014 0.000 1.137 232 R CA 1.707 57.801 56.100 -0.010 0.000 0.945 232 R CB -0.418 29.885 30.300 0.006 0.000 0.845 232 R HN 0.341 nan 8.270 nan 0.000 0.430 233 A N 0.472 123.284 122.820 -0.014 0.000 1.948 233 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 233 A C 2.213 179.785 177.584 -0.019 0.000 1.177 233 A CA 1.844 53.867 52.037 -0.024 0.000 0.636 233 A CB -0.684 18.302 19.000 -0.024 0.000 0.815 233 A HN 0.560 nan 8.150 nan 0.000 0.449 234 A N -0.520 122.289 122.820 -0.018 0.000 2.208 234 A HA 0.146 4.466 4.320 -0.000 0.000 0.209 234 A C 0.656 178.231 177.584 -0.015 0.000 1.161 234 A CA -0.021 52.006 52.037 -0.017 0.000 0.782 234 A CB -0.127 18.861 19.000 -0.020 0.000 0.816 234 A HN 0.621 nan 8.150 nan 0.000 0.477 235 E N 0.917 121.108 120.200 -0.015 0.000 2.259 235 E HA 0.228 4.578 4.350 -0.000 0.000 0.281 235 E C -0.345 176.250 176.600 -0.007 0.000 1.027 235 E CA -0.591 55.801 56.400 -0.012 0.000 0.838 235 E CB 0.971 30.664 29.700 -0.012 0.000 1.066 235 E HN 0.376 nan 8.360 nan 0.000 0.401 236 K N 4.361 124.758 120.400 -0.005 0.000 2.451 236 K HA 0.077 4.397 4.320 -0.000 0.000 0.280 236 K C -2.187 174.415 176.600 0.002 0.000 1.020 236 K CA -1.048 55.238 56.287 -0.001 0.000 1.008 236 K CB 0.120 32.620 32.500 0.000 0.000 0.917 236 K HN 0.105 nan 8.250 nan 0.000 0.478 237 P HA -0.069 nan 4.420 nan 0.000 0.264 237 P C -0.310 176.998 177.300 0.013 0.000 1.183 237 P CA 0.019 63.126 63.100 0.012 0.000 0.763 237 P CB 1.079 32.791 31.700 0.020 0.000 0.807 238 A N 3.419 126.246 122.820 0.012 0.000 1.854 238 A HA -0.072 4.247 4.320 -0.000 0.000 0.214 238 A C 0.948 178.542 177.584 0.018 0.000 1.192 238 A CA 1.365 53.409 52.037 0.012 0.000 0.611 238 A CB -0.322 18.683 19.000 0.009 0.000 0.832 238 A HN 0.557 nan 8.150 nan 0.000 0.442 239 K N 0.369 120.783 120.400 0.023 0.000 2.427 239 K HA 0.515 4.835 4.320 -0.000 0.000 0.252 239 K C -1.669 174.957 176.600 0.044 0.000 0.931 239 K CA -0.552 55.753 56.287 0.031 0.000 0.793 239 K CB 1.132 33.647 32.500 0.025 0.000 1.211 239 K HN 0.248 nan 8.250 nan 0.000 0.426 240 L N 5.491 126.751 121.223 0.063 0.000 2.331 240 L HA 0.226 4.566 4.340 -0.000 0.000 0.278 240 L C 1.744 178.673 176.870 0.099 0.000 1.106 240 L CA -0.560 54.334 54.840 0.089 0.000 0.824 240 L CB 0.606 42.737 42.059 0.120 0.000 1.142 240 L HN 0.630 nan 8.230 nan 0.000 0.443 241 L N 2.575 123.854 121.223 0.094 0.000 2.263 241 L HA -0.280 4.060 4.340 -0.000 0.000 0.216 241 L C 2.165 179.095 176.870 0.099 0.000 1.111 241 L CA 1.497 56.385 54.840 0.079 0.000 0.773 241 L CB -0.490 41.614 42.059 0.075 0.000 0.906 241 L HN 0.680 nan 8.230 nan 0.000 0.439 242 Y N 1.117 121.439 120.300 0.037 0.000 2.145 242 Y HA -0.275 4.275 4.550 -0.000 0.000 0.286 242 Y C 2.341 178.260 175.900 0.030 0.000 1.145 242 Y CA 1.821 59.947 58.100 0.044 0.000 1.148 242 Y CB -0.134 38.358 38.460 0.053 0.000 0.981 242 Y HN 0.191 nan 8.280 nan 0.000 0.507 243 E N 0.181 120.415 120.200 0.056 0.000 2.035 243 E HA -0.245 4.105 4.350 -0.000 0.000 0.204 243 E C 0.955 177.475 176.600 -0.134 0.000 1.025 243 E CA 1.470 57.849 56.400 -0.034 0.000 0.835 243 E CB -0.409 29.335 29.700 0.073 0.000 0.764 243 E HN 0.493 nan 8.360 nan 0.000 0.457 244 E N 1.257 121.407 120.200 -0.083 0.000 2.232 244 E HA 0.440 4.789 4.350 -0.000 0.000 0.296 244 E C -0.615 175.915 176.600 -0.116 0.000 1.372 244 E CA -0.298 56.046 56.400 -0.093 0.000 1.527 244 E CB 0.396 30.064 29.700 -0.054 0.000 1.424 244 E HN 0.227 nan 8.360 nan 0.000 0.485 245 A N 0.000 122.710 122.820 -0.183 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 51.928 52.037 -0.182 0.000 0.836 245 A CB 0.000 18.917 19.000 -0.139 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486