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 3a2x_1_D DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVST 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 YEE 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 0.000 177.232 177.300 -0.113 0.000 1.155 2 P CA 0.000 63.050 63.100 -0.083 0.000 0.800 2 P CB 0.000 31.658 31.700 -0.070 0.000 0.726 3 G N -0.637 108.078 108.800 -0.141 0.000 2.690 3 G HA2 0.553 4.514 3.960 0.000 0.000 0.293 3 G HA3 0.553 4.514 3.960 0.000 0.000 0.293 3 G C -1.556 173.277 174.900 -0.111 0.000 1.399 3 G CA -0.506 44.505 45.100 -0.148 0.000 0.890 3 G HN 0.016 nan 8.290 nan 0.000 0.485 4 S N -0.343 115.315 115.700 -0.069 0.000 2.437 4 S HA 0.725 5.195 4.470 0.000 0.000 0.305 4 S C -0.068 174.537 174.600 0.008 0.000 1.109 4 S CA -0.744 57.438 58.200 -0.031 0.000 1.099 4 S CB 0.151 63.338 63.200 -0.021 0.000 1.004 4 S HN 0.858 nan 8.310 nan 0.000 0.475 5 I N 2.545 123.138 120.570 0.039 0.000 2.740 5 I HA 0.746 4.916 4.170 0.000 0.000 0.303 5 I C -2.511 173.687 176.117 0.135 0.000 1.044 5 I CA -2.696 58.686 61.300 0.137 0.000 1.064 5 I CB 1.753 39.872 38.000 0.198 0.000 1.249 5 I HN 0.373 nan 8.210 nan 0.000 0.433 6 P HA 0.364 nan 4.420 nan 0.000 0.274 6 P C -1.109 176.304 177.300 0.188 0.000 1.260 6 P CA -0.265 62.911 63.100 0.127 0.000 0.793 6 P CB 0.882 32.623 31.700 0.069 0.000 1.048 7 L N -0.230 121.073 121.223 0.133 0.000 2.354 7 L HA 0.463 4.804 4.340 0.000 0.000 0.264 7 L C 0.548 177.483 176.870 0.107 0.000 1.008 7 L CA -1.354 53.555 54.840 0.115 0.000 0.819 7 L CB 1.615 43.715 42.059 0.069 0.000 1.339 7 L HN 0.248 nan 8.230 nan 0.000 0.420 8 I N 1.954 122.578 120.570 0.090 0.000 2.752 8 I HA -0.003 4.167 4.170 0.000 0.000 0.289 8 I C 1.350 177.492 176.117 0.043 0.000 1.197 8 I CA 1.434 62.772 61.300 0.063 0.000 1.432 8 I CB 0.276 38.303 38.000 0.045 0.000 1.359 8 I HN 0.987 nan 8.210 nan 0.000 0.571 9 G N 4.089 112.906 108.800 0.029 0.000 2.225 9 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 9 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 9 G C 0.192 175.103 174.900 0.019 0.000 0.988 9 G CA -0.260 44.849 45.100 0.015 0.000 0.625 9 G HN 0.640 nan 8.290 nan 0.000 0.527 10 E N 0.353 120.575 120.200 0.036 0.000 2.349 10 E HA 0.434 4.784 4.350 0.000 0.000 0.265 10 E C 0.718 177.345 176.600 0.044 0.000 1.064 10 E CA -0.753 55.667 56.400 0.034 0.000 0.886 10 E CB 0.738 30.460 29.700 0.037 0.000 1.036 10 E HN 0.338 nan 8.360 nan 0.000 0.413 11 R N 2.098 122.621 120.500 0.039 0.000 2.491 11 R HA 0.037 4.377 4.340 0.000 0.000 0.283 11 R C -0.491 175.867 176.300 0.097 0.000 1.072 11 R CA -0.304 55.837 56.100 0.067 0.000 1.048 11 R CB 0.292 30.625 30.300 0.055 0.000 0.983 11 R HN 0.412 nan 8.270 nan 0.000 0.450 12 F N 6.678 126.635 119.950 0.012 0.000 2.607 12 F HA 0.133 4.660 4.527 0.000 0.000 0.374 12 F C -1.752 174.059 175.800 0.019 0.000 1.104 12 F CA -1.521 56.489 58.000 0.017 0.000 1.296 12 F CB 0.430 39.474 39.000 0.072 0.000 1.085 12 F HN 0.516 nan 8.300 nan 0.000 0.584 13 P HA -0.063 nan 4.420 nan 0.000 0.261 13 P C -1.029 176.146 177.300 -0.209 0.000 1.183 13 P CA 0.195 63.035 63.100 -0.434 0.000 0.761 13 P CB 0.348 31.732 31.700 -0.527 0.000 0.785 14 E N 4.211 124.379 120.200 -0.052 0.000 2.324 14 E HA 0.296 4.647 4.350 0.000 0.000 0.271 14 E C -0.312 176.291 176.600 0.005 0.000 1.028 14 E CA -0.104 56.314 56.400 0.029 0.000 0.890 14 E CB 0.083 29.799 29.700 0.027 0.000 1.004 14 E HN 0.381 nan 8.360 nan 0.000 0.431 15 M N 1.756 121.383 119.600 0.045 0.000 2.490 15 M HA 0.371 4.851 4.480 0.000 0.000 0.286 15 M C -1.321 174.997 176.300 0.031 0.000 1.185 15 M CA -0.984 54.330 55.300 0.023 0.000 0.912 15 M CB 1.722 34.328 32.600 0.009 0.000 1.744 15 M HN 0.247 nan 8.290 nan 0.000 0.494 16 E N 2.215 122.420 120.200 0.009 0.000 2.174 16 E HA 0.632 4.982 4.350 0.000 0.000 0.282 16 E C -1.207 175.388 176.600 -0.009 0.000 0.992 16 E CA -0.791 55.606 56.400 -0.004 0.000 0.803 16 E CB 1.593 31.288 29.700 -0.010 0.000 1.090 16 E HN 0.654 nan 8.360 nan 0.000 0.396 17 V N 1.204 121.105 119.914 -0.022 0.000 2.823 17 V HA 0.594 4.714 4.120 0.000 0.000 0.312 17 V C -0.234 175.838 176.094 -0.037 0.000 1.072 17 V CA -0.834 61.454 62.300 -0.019 0.000 0.937 17 V CB 1.917 33.738 31.823 -0.004 0.000 1.013 17 V HN 0.609 nan 8.190 nan 0.000 0.430 18 T N 3.582 118.120 114.554 -0.027 0.000 2.728 18 T HA 0.569 4.919 4.350 0.000 0.000 0.296 18 T C 0.353 175.041 174.700 -0.019 0.000 0.940 18 T CA 0.297 62.376 62.100 -0.034 0.000 1.013 18 T CB 0.619 69.462 68.868 -0.043 0.000 0.912 18 T HN 1.236 nan 8.240 nan 0.000 0.484 19 T N -0.629 113.910 114.554 -0.024 0.000 2.950 19 T HA 0.347 4.697 4.350 0.000 0.000 0.288 19 T C 0.930 175.649 174.700 0.032 0.000 1.035 19 T CA -0.933 61.171 62.100 0.006 0.000 1.028 19 T CB 1.287 70.128 68.868 -0.045 0.000 1.109 19 T HN 0.444 nan 8.240 nan 0.000 0.514 20 D N -0.867 119.584 120.400 0.085 0.000 2.392 20 D HA -0.112 4.528 4.640 0.000 0.000 0.228 20 D C 1.048 177.484 176.300 0.225 0.000 1.003 20 D CA 0.964 55.031 54.000 0.111 0.000 0.917 20 D CB -0.715 40.178 40.800 0.155 0.000 0.890 20 D HN 0.865 nan 8.370 nan 0.000 0.532 21 H N -0.866 118.199 119.070 -0.008 0.000 2.586 21 H HA 0.425 4.981 4.556 0.001 0.000 0.273 21 H C 0.944 176.249 175.328 -0.038 0.000 0.997 21 H CA -0.201 55.836 56.048 -0.018 0.000 1.177 21 H CB 0.798 30.555 29.762 -0.009 0.000 1.471 21 H HN 0.301 nan 8.280 nan 0.000 0.538 22 G N 0.476 109.314 108.800 0.064 0.000 2.354 22 G HA2 -0.133 3.828 3.960 0.000 0.000 0.582 22 G HA3 -0.133 3.828 3.960 0.000 0.000 0.582 22 G C -1.253 173.623 174.900 -0.040 0.000 1.316 22 G CA -0.806 44.295 45.100 0.001 0.000 0.995 22 G HN 0.043 nan 8.290 nan 0.000 0.573 23 V N 1.072 120.956 119.914 -0.051 0.000 2.498 23 V HA 0.646 4.767 4.120 0.000 0.000 0.279 23 V C 1.037 177.063 176.094 -0.113 0.000 1.048 23 V CA 0.466 62.725 62.300 -0.067 0.000 0.967 23 V CB 0.620 32.418 31.823 -0.042 0.000 0.988 23 V HN 1.058 nan 8.190 nan 0.000 0.473 24 I N 1.221 121.697 120.570 -0.156 0.000 3.174 24 I HA 0.690 4.860 4.170 0.000 0.000 0.313 24 I C -0.748 175.290 176.117 -0.131 0.000 1.155 24 I CA -1.161 60.004 61.300 -0.226 0.000 0.977 24 I CB 2.342 39.995 38.000 -0.578 0.000 1.248 24 I HN 0.431 nan 8.210 nan 0.000 0.453 25 K N 3.161 123.507 120.400 -0.089 0.000 2.206 25 K HA 0.663 4.983 4.320 0.000 0.000 0.264 25 K C -1.638 174.955 176.600 -0.011 0.000 0.967 25 K CA -0.632 55.641 56.287 -0.023 0.000 0.844 25 K CB 1.542 34.044 32.500 0.005 0.000 1.099 25 K HN 0.666 nan 8.250 nan 0.000 0.441 26 L N 5.856 127.108 121.223 0.048 0.000 2.334 26 L HA 0.439 4.780 4.340 0.000 0.000 0.273 26 L C -1.570 175.457 176.870 0.261 0.000 1.013 26 L CA -2.083 52.825 54.840 0.113 0.000 0.816 26 L CB 1.944 44.110 42.059 0.179 0.000 1.278 26 L HN 0.569 nan 8.230 nan 0.000 0.431 27 P HA -0.009 nan 4.420 nan 0.000 0.240 27 P C 0.340 177.744 177.300 0.173 0.000 1.190 27 P CA 0.411 63.691 63.100 0.300 0.000 0.781 27 P CB 0.336 32.296 31.700 0.434 0.000 0.931 28 D N -0.050 120.419 120.400 0.115 0.000 2.157 28 D HA -0.246 4.395 4.640 0.000 0.000 0.191 28 D C 1.881 178.178 176.300 -0.005 0.000 1.004 28 D CA 1.518 55.553 54.000 0.057 0.000 0.854 28 D CB -1.254 39.571 40.800 0.041 0.000 0.936 28 D HN 0.339 nan 8.370 nan 0.000 0.446 29 H N -1.417 117.543 119.070 -0.182 0.000 2.426 29 H HA -0.177 4.380 4.556 0.000 0.000 0.298 29 H C 1.419 176.492 175.328 -0.424 0.000 1.107 29 H CA 1.704 57.536 56.048 -0.359 0.000 1.298 29 H CB -0.100 29.319 29.762 -0.572 0.000 1.377 29 H HN 0.334 nan 8.280 nan 0.000 0.519 30 Y N -2.043 118.212 120.300 -0.076 0.000 2.441 30 Y HA 0.021 4.571 4.550 0.000 0.000 0.288 30 Y C 2.595 178.510 175.900 0.025 0.000 1.118 30 Y CA 0.520 58.598 58.100 -0.038 0.000 1.215 30 Y CB -0.034 38.448 38.460 0.036 0.000 1.118 30 Y HN 0.004 nan 8.280 nan 0.000 0.547 31 V N 0.292 120.318 119.914 0.188 0.000 2.252 31 V HA -0.365 3.756 4.120 0.000 0.000 0.249 31 V C 2.445 178.572 176.094 0.055 0.000 1.056 31 V CA 2.481 64.851 62.300 0.117 0.000 1.022 31 V CB -1.074 30.809 31.823 0.099 0.000 0.641 31 V HN 0.594 nan 8.190 nan 0.000 0.445 32 S N -0.117 115.585 115.700 0.004 0.000 2.500 32 S HA -0.220 4.250 4.470 0.000 0.000 0.239 32 S C 1.591 176.171 174.600 -0.034 0.000 0.989 32 S CA 1.435 59.620 58.200 -0.026 0.000 0.951 32 S CB -0.404 62.761 63.200 -0.059 0.000 0.759 32 S HN 0.800 nan 8.310 nan 0.000 0.523 33 Q N 0.219 120.001 119.800 -0.030 0.000 2.282 33 Q HA 0.386 4.726 4.340 0.000 0.000 0.206 33 Q C 1.233 177.274 176.000 0.068 0.000 0.878 33 Q CA 0.152 55.955 55.803 0.001 0.000 0.944 33 Q CB 0.254 28.979 28.738 -0.021 0.000 1.100 33 Q HN 0.670 nan 8.270 nan 0.000 0.509 34 G N 1.652 110.506 108.800 0.090 0.000 2.153 34 G HA2 -0.237 3.723 3.960 0.000 0.000 0.252 34 G HA3 -0.237 3.723 3.960 0.000 0.000 0.252 34 G C -0.127 174.894 174.900 0.202 0.000 0.994 34 G CA 0.082 45.257 45.100 0.125 0.000 0.698 34 G HN 0.048 nan 8.290 nan 0.000 0.521 35 K N -0.702 119.842 120.400 0.240 0.000 2.138 35 K HA 0.474 4.794 4.320 0.000 0.000 0.263 35 K C 0.083 176.919 176.600 0.393 0.000 0.965 35 K CA -0.859 55.624 56.287 0.327 0.000 0.868 35 K CB 1.042 33.744 32.500 0.335 0.000 1.083 35 K HN 0.153 nan 8.250 nan 0.000 0.443 36 W N 2.681 124.033 121.300 0.087 0.000 2.129 36 W HA 0.284 4.945 4.660 0.000 0.000 0.349 36 W C 0.479 177.002 176.519 0.008 0.000 1.279 36 W CA -0.167 57.188 57.345 0.016 0.000 1.306 36 W CB 0.088 29.530 29.460 -0.031 0.000 1.140 36 W HN 0.479 nan 8.180 nan 0.000 0.613 37 F N -1.059 118.835 119.950 -0.093 0.000 2.613 37 F HA 0.776 5.304 4.527 0.001 0.000 0.314 37 F C -1.252 174.413 175.800 -0.224 0.000 1.075 37 F CA -1.757 56.035 58.000 -0.347 0.000 0.945 37 F CB 0.686 39.119 39.000 -0.945 0.000 1.310 37 F HN -0.088 nan 8.300 nan 0.000 0.467 38 V N 3.635 123.463 119.914 -0.144 0.000 2.347 38 V HA 0.363 4.483 4.120 0.000 0.000 0.280 38 V C -0.425 175.634 176.094 -0.059 0.000 1.021 38 V CA -0.611 61.595 62.300 -0.157 0.000 0.847 38 V CB 1.303 32.986 31.823 -0.234 0.000 0.990 38 V HN 0.829 nan 8.190 nan 0.000 0.444 39 L N 7.474 128.719 121.223 0.038 0.000 2.275 39 L HA 0.748 5.088 4.340 0.000 0.000 0.288 39 L C -0.726 176.254 176.870 0.182 0.000 1.046 39 L CA -0.275 54.622 54.840 0.096 0.000 0.805 39 L CB 0.740 42.881 42.059 0.136 0.000 1.193 39 L HN 0.691 nan 8.230 nan 0.000 0.426 40 F N 2.605 122.486 119.950 -0.116 0.000 2.603 40 F HA 0.859 5.387 4.527 0.000 0.000 0.317 40 F C -0.656 175.170 175.800 0.044 0.000 1.066 40 F CA -0.662 57.292 58.000 -0.076 0.000 0.941 40 F CB 1.564 40.397 39.000 -0.278 0.000 1.291 40 F HN 0.431 nan 8.300 nan 0.000 0.472 41 S N 0.590 116.384 115.700 0.156 0.000 2.599 41 S HA 0.780 5.250 4.470 0.000 0.000 0.294 41 S C -1.533 173.262 174.600 0.325 0.000 1.094 41 S CA -0.546 57.732 58.200 0.129 0.000 0.931 41 S CB 1.858 65.147 63.200 0.149 0.000 1.093 41 S HN 1.239 nan 8.310 nan 0.000 0.488 42 H N -1.079 118.104 119.070 0.190 0.000 2.980 42 H HA 0.522 5.078 4.556 0.000 0.000 0.367 42 H C -2.976 172.439 175.328 0.144 0.000 1.206 42 H CA -1.890 54.298 56.048 0.233 0.000 1.126 42 H CB 0.725 30.716 29.762 0.382 0.000 1.838 42 H HN 0.394 nan 8.280 nan 0.000 0.552 43 P HA 0.038 nan 4.420 nan 0.000 0.216 43 P C 0.109 177.349 177.300 -0.099 0.000 1.153 43 P CA 1.763 64.870 63.100 0.011 0.000 0.848 43 P CB 0.380 32.076 31.700 -0.007 0.000 0.787 44 A N -0.953 121.773 122.820 -0.157 0.000 2.555 44 A HA 0.403 4.723 4.320 0.000 0.000 0.297 44 A C -1.304 176.077 177.584 -0.338 0.000 1.060 44 A CA -0.665 51.242 52.037 -0.217 0.000 0.710 44 A CB 0.541 19.349 19.000 -0.320 0.000 1.282 44 A HN -0.170 nan 8.150 nan 0.000 0.399 45 D N 0.445 120.534 120.400 -0.517 0.000 2.443 45 D HA 0.341 4.981 4.640 0.000 0.000 0.234 45 D C 0.334 176.025 176.300 -1.016 0.000 1.172 45 D CA 1.144 54.337 54.000 -1.344 0.000 0.878 45 D CB -0.264 40.085 40.800 -0.751 0.000 1.204 45 D HN 0.601 nan 8.370 nan 0.000 0.453 46 F N -1.864 117.123 119.950 -1.605 0.000 3.058 46 F HA -0.251 4.276 4.527 0.000 0.000 0.295 46 F C 0.576 176.114 175.800 -0.436 0.000 0.875 46 F CA 0.664 58.222 58.000 -0.736 0.000 1.150 46 F CB -2.074 36.630 39.000 -0.493 0.000 1.175 46 F HN 0.291 nan 8.300 nan 0.000 0.599 47 T N -2.684 111.708 114.554 -0.269 0.000 2.887 47 T HA 0.596 4.946 4.350 0.000 0.000 0.288 47 T C -1.425 173.291 174.700 0.027 0.000 1.021 47 T CA -1.587 60.456 62.100 -0.096 0.000 1.000 47 T CB 3.002 71.811 68.868 -0.098 0.000 1.034 47 T HN -0.175 nan 8.240 nan 0.000 0.467 48 P HA 0.009 nan 4.420 nan 0.000 0.215 48 P C 1.718 179.101 177.300 0.137 0.000 1.157 48 P CA 0.430 63.582 63.100 0.087 0.000 0.856 48 P CB -0.098 31.634 31.700 0.054 0.000 0.786 49 V N 0.954 120.944 119.914 0.125 0.000 2.287 49 V HA -0.225 3.895 4.120 0.000 0.000 0.248 49 V C 2.719 178.950 176.094 0.229 0.000 1.053 49 V CA 2.499 64.890 62.300 0.151 0.000 1.027 49 V CB -1.560 30.343 31.823 0.133 0.000 0.646 49 V HN 0.155 nan 8.190 nan 0.000 0.447 50 S N -0.325 115.539 115.700 0.273 0.000 2.374 50 S HA -0.245 4.225 4.470 0.000 0.000 0.227 50 S C 2.032 176.950 174.600 0.530 0.000 1.037 50 S CA 2.086 60.540 58.200 0.424 0.000 1.024 50 S CB -0.507 62.912 63.200 0.365 0.000 0.861 50 S HN 0.711 nan 8.310 nan 0.000 0.456 51 T N 2.038 116.864 114.554 0.453 0.000 2.777 51 T HA -0.118 4.232 4.350 0.000 0.000 0.266 51 T C 2.444 177.290 174.700 0.244 0.000 1.040 51 T CA 1.783 64.084 62.100 0.336 0.000 1.141 51 T CB -0.877 68.168 68.868 0.294 0.000 0.868 51 T HN 0.788 nan 8.240 nan 0.000 0.444 52 T N 1.285 115.972 114.554 0.221 0.000 2.720 52 T HA -0.143 4.208 4.350 0.000 0.000 0.268 52 T C 1.746 176.545 174.700 0.165 0.000 1.037 52 T CA 1.419 63.620 62.100 0.167 0.000 1.144 52 T CB -0.459 68.486 68.868 0.128 0.000 0.864 52 T HN 0.489 nan 8.240 nan 0.000 0.444 53 E N 0.221 120.555 120.200 0.223 0.000 2.106 53 E HA 0.003 4.353 4.350 0.000 0.000 0.192 53 E C 1.853 178.628 176.600 0.291 0.000 0.984 53 E CA 0.988 57.503 56.400 0.192 0.000 0.806 53 E CB -0.313 29.542 29.700 0.258 0.000 0.750 53 E HN 0.514 nan 8.360 nan 0.000 0.458 54 F N 0.464 120.560 119.950 0.244 0.000 2.171 54 F HA -0.184 4.343 4.527 0.000 0.000 0.300 54 F C 2.248 178.156 175.800 0.179 0.000 1.090 54 F CA 0.773 58.925 58.000 0.253 0.000 1.293 54 F CB -0.340 38.589 39.000 -0.117 0.000 1.013 54 F HN -0.124 nan 8.300 nan 0.000 0.486 55 V N -1.472 118.584 119.914 0.237 0.000 2.358 55 V HA -0.264 3.856 4.120 0.000 0.000 0.246 55 V C 2.494 178.658 176.094 0.116 0.000 1.047 55 V CA 1.921 64.305 62.300 0.140 0.000 1.035 55 V CB -0.781 31.103 31.823 0.102 0.000 0.658 55 V HN 0.389 nan 8.190 nan 0.000 0.452 56 S N -0.492 115.247 115.700 0.064 0.000 2.359 56 S HA -0.203 4.267 4.470 0.000 0.000 0.224 56 S C 1.912 176.477 174.600 -0.060 0.000 1.035 56 S CA 1.801 59.970 58.200 -0.051 0.000 1.018 56 S CB -0.451 62.644 63.200 -0.175 0.000 0.876 56 S HN 0.508 nan 8.310 nan 0.000 0.448 57 F N 1.787 121.710 119.950 -0.046 0.000 2.095 57 F HA -0.106 4.421 4.527 0.000 0.000 0.298 57 F C 2.689 178.605 175.800 0.193 0.000 1.104 57 F CA 1.193 59.156 58.000 -0.062 0.000 1.232 57 F CB -0.676 38.084 39.000 -0.399 0.000 0.987 57 F HN 0.308 nan 8.300 nan 0.000 0.475 58 A N 0.031 123.130 122.820 0.465 0.000 1.902 58 A HA -0.261 4.059 4.320 0.000 0.000 0.217 58 A C 2.064 179.812 177.584 0.272 0.000 1.181 58 A CA 1.932 54.197 52.037 0.380 0.000 0.623 58 A CB -0.779 18.329 19.000 0.180 0.000 0.818 58 A HN 0.330 nan 8.150 nan 0.000 0.443 59 R N -0.045 120.562 120.500 0.179 0.000 2.159 59 R HA -0.058 4.282 4.340 0.000 0.000 0.237 59 R C 1.502 177.882 176.300 0.132 0.000 1.131 59 R CA 1.755 57.928 56.100 0.120 0.000 0.982 59 R CB -0.302 30.034 30.300 0.059 0.000 0.868 59 R HN 0.484 nan 8.270 nan 0.000 0.453 60 R N -1.121 119.482 120.500 0.172 0.000 2.468 60 R HA 0.073 4.413 4.340 0.000 0.000 0.280 60 R C 0.754 177.228 176.300 0.290 0.000 0.963 60 R CA -0.027 56.145 56.100 0.119 0.000 1.083 60 R CB 0.007 30.301 30.300 -0.010 0.000 1.200 60 R HN 0.224 nan 8.270 nan 0.000 0.541 61 Y N 2.108 122.555 120.300 0.245 0.000 2.128 61 Y HA -0.246 4.305 4.550 0.000 0.000 0.284 61 Y C 1.708 177.736 175.900 0.213 0.000 1.154 61 Y CA 1.840 60.110 58.100 0.283 0.000 1.149 61 Y CB 0.151 38.770 38.460 0.266 0.000 0.976 61 Y HN 0.054 nan 8.280 nan 0.000 0.505 62 E N -0.205 120.076 120.200 0.135 0.000 2.097 62 E HA -0.245 4.105 4.350 0.000 0.000 0.196 62 E C 1.773 178.348 176.600 -0.041 0.000 1.000 62 E CA 1.414 57.820 56.400 0.010 0.000 0.804 62 E CB -0.173 29.575 29.700 0.081 0.000 0.740 62 E HN 0.562 nan 8.360 nan 0.000 0.454 63 D N -0.029 120.345 120.400 -0.042 0.000 2.097 63 D HA -0.139 4.501 4.640 0.000 0.000 0.195 63 D C 1.715 177.884 176.300 -0.219 0.000 0.989 63 D CA 0.947 54.869 54.000 -0.129 0.000 0.827 63 D CB -0.381 40.281 40.800 -0.230 0.000 0.966 63 D HN 0.132 nan 8.370 nan 0.000 0.456 64 F N 1.118 120.972 119.950 -0.160 0.000 2.134 64 F HA -0.163 4.364 4.527 0.000 0.000 0.299 64 F C 2.662 178.348 175.800 -0.189 0.000 1.097 64 F CA 0.866 58.758 58.000 -0.179 0.000 1.264 64 F CB -0.063 38.839 39.000 -0.164 0.000 1.001 64 F HN -0.123 nan 8.300 nan 0.000 0.479 65 Q N 0.065 119.814 119.800 -0.083 0.000 2.135 65 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 65 Q C 2.264 178.224 176.000 -0.066 0.000 0.981 65 Q CA 1.336 57.050 55.803 -0.149 0.000 0.856 65 Q CB -0.527 28.023 28.738 -0.313 0.000 0.902 65 Q HN 0.377 nan 8.270 nan 0.000 0.425 66 R N 0.243 120.706 120.500 -0.062 0.000 2.148 66 R HA -0.019 4.321 4.340 0.000 0.000 0.227 66 R C 1.901 178.173 176.300 -0.046 0.000 1.103 66 R CA 0.577 56.653 56.100 -0.040 0.000 0.983 66 R CB -0.006 30.276 30.300 -0.029 0.000 0.874 66 R HN 0.184 nan 8.270 nan 0.000 0.451 67 L N -0.644 120.539 121.223 -0.066 0.000 2.591 67 L HA 0.246 4.586 4.340 0.000 0.000 0.228 67 L C 0.912 177.709 176.870 -0.123 0.000 1.133 67 L CA 0.386 55.159 54.840 -0.112 0.000 0.880 67 L CB 0.249 42.214 42.059 -0.156 0.000 1.033 67 L HN 0.475 nan 8.230 nan 0.000 0.450 68 G N 0.852 109.626 108.800 -0.043 0.000 2.198 68 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 68 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 68 G C -0.157 174.788 174.900 0.074 0.000 1.042 68 G CA 0.030 45.142 45.100 0.019 0.000 0.791 68 G HN 0.129 nan 8.290 nan 0.000 0.502 69 V N 0.674 120.629 119.914 0.069 0.000 2.409 69 V HA 0.485 4.605 4.120 0.000 0.000 0.291 69 V C -0.211 175.924 176.094 0.068 0.000 1.020 69 V CA -1.071 61.305 62.300 0.126 0.000 0.848 69 V CB 1.807 33.740 31.823 0.183 0.000 0.990 69 V HN 0.277 nan 8.190 nan 0.000 0.430 70 D N 3.467 123.889 120.400 0.037 0.000 2.332 70 D HA 0.653 5.294 4.640 0.000 0.000 0.252 70 D C -0.482 175.711 176.300 -0.178 0.000 1.050 70 D CA -0.153 53.846 54.000 -0.003 0.000 0.970 70 D CB 2.212 43.061 40.800 0.082 0.000 1.141 70 D HN 0.291 nan 8.370 nan 0.000 0.485 71 L N 1.347 122.460 121.223 -0.183 0.000 2.354 71 L HA 0.626 4.967 4.340 0.000 0.000 0.269 71 L C -0.422 176.282 176.870 -0.276 0.000 1.005 71 L CA -0.837 53.740 54.840 -0.440 0.000 0.819 71 L CB 2.317 43.825 42.059 -0.917 0.000 1.311 71 L HN 0.216 nan 8.230 nan 0.000 0.423 72 I N 0.900 121.302 120.570 -0.280 0.000 2.610 72 I HA 0.585 4.755 4.170 0.000 0.000 0.289 72 I C -0.173 175.707 176.117 -0.394 0.000 1.163 72 I CA -0.104 61.088 61.300 -0.180 0.000 1.044 72 I CB 1.772 39.707 38.000 -0.109 0.000 1.251 72 I HN 0.618 nan 8.210 nan 0.000 0.424 73 G N 5.971 114.518 108.800 -0.421 0.000 2.535 73 G HA2 0.690 4.651 3.960 0.000 0.000 0.303 73 G HA3 0.690 4.651 3.960 0.000 0.000 0.303 73 G C -1.614 173.110 174.900 -0.294 0.000 1.237 73 G CA -0.491 44.134 45.100 -0.790 0.000 0.986 73 G HN 0.612 nan 8.290 nan 0.000 0.494 74 L N 0.086 121.209 121.223 -0.166 0.000 2.611 74 L HA 0.678 5.018 4.340 0.000 0.000 0.260 74 L C -0.298 176.519 176.870 -0.089 0.000 0.924 74 L CA -0.391 54.420 54.840 -0.049 0.000 0.901 74 L CB 1.596 43.641 42.059 -0.024 0.000 1.369 74 L HN 1.068 nan 8.230 nan 0.000 0.415 75 S N 2.126 117.792 115.700 -0.058 0.000 2.656 75 S HA 0.555 5.025 4.470 0.000 0.000 0.273 75 S C 0.497 175.095 174.600 -0.004 0.000 1.168 75 S CA -0.123 57.974 58.200 -0.171 0.000 0.817 75 S CB 1.103 63.979 63.200 -0.540 0.000 1.146 75 S HN 1.644 nan 8.310 nan 0.000 0.475 76 V N -1.364 118.539 119.914 -0.018 0.000 3.510 76 V HA 0.233 4.353 4.120 0.000 0.000 0.270 76 V C 0.144 176.222 176.094 -0.027 0.000 1.201 76 V CA 0.332 62.623 62.300 -0.015 0.000 1.166 76 V CB -1.470 30.325 31.823 -0.047 0.000 0.825 76 V HN 0.709 nan 8.190 nan 0.000 0.484 77 D N 2.126 122.514 120.400 -0.020 0.000 2.344 77 D HA 0.277 4.918 4.640 0.000 0.000 0.244 77 D C 0.714 176.840 176.300 -0.290 0.000 1.134 77 D CA 0.748 54.693 54.000 -0.093 0.000 0.930 77 D CB 1.686 42.456 40.800 -0.050 0.000 1.175 77 D HN 0.584 nan 8.370 nan 0.000 0.437 78 S N -0.519 115.038 115.700 -0.238 0.000 2.641 78 S HA 0.100 4.571 4.470 0.000 0.000 0.261 78 S C 1.307 175.569 174.600 -0.562 0.000 1.257 78 S CA -0.802 57.224 58.200 -0.290 0.000 0.983 78 S CB 0.921 64.111 63.200 -0.017 0.000 0.990 78 S HN 0.241 nan 8.310 nan 0.000 0.572 79 V N 0.626 120.204 119.914 -0.559 0.000 2.626 79 V HA -0.103 4.017 4.120 0.000 0.000 0.252 79 V C 1.888 177.753 176.094 -0.382 0.000 1.067 79 V CA 1.753 63.752 62.300 -0.503 0.000 1.081 79 V CB -1.306 30.202 31.823 -0.525 0.000 0.686 79 V HN 0.815 nan 8.190 nan 0.000 0.468 80 F N 0.086 120.020 119.950 -0.026 0.000 2.186 80 F HA -0.109 4.418 4.527 0.001 0.000 0.299 80 F C 2.636 178.490 175.800 0.090 0.000 1.090 80 F CA 1.404 59.427 58.000 0.039 0.000 1.307 80 F CB -0.827 38.189 39.000 0.026 0.000 1.019 80 F HN 0.011 nan 8.300 nan 0.000 0.489 81 S N -0.975 114.845 115.700 0.199 0.000 2.368 81 S HA -0.182 4.288 4.470 0.000 0.000 0.224 81 S C 1.785 176.564 174.600 0.300 0.000 1.029 81 S CA 1.110 59.464 58.200 0.256 0.000 0.988 81 S CB -0.477 62.824 63.200 0.168 0.000 0.838 81 S HN 0.347 nan 8.310 nan 0.000 0.462 82 H N 1.561 120.709 119.070 0.131 0.000 2.289 82 H HA -0.070 4.486 4.556 0.000 0.000 0.294 82 H C 2.086 177.495 175.328 0.136 0.000 1.095 82 H CA 1.420 57.548 56.048 0.133 0.000 1.256 82 H CB -0.816 28.986 29.762 0.066 0.000 1.359 82 H HN 0.373 nan 8.280 nan 0.000 0.487 83 I N 0.416 121.136 120.570 0.250 0.000 2.252 83 I HA -0.215 3.956 4.170 0.000 0.000 0.245 83 I C 2.250 178.500 176.117 0.221 0.000 1.102 83 I CA 1.025 62.438 61.300 0.188 0.000 1.385 83 I CB -0.157 37.937 38.000 0.156 0.000 1.064 83 I HN 0.073 nan 8.210 nan 0.000 0.414 84 K N -0.094 120.489 120.400 0.304 0.000 2.147 84 K HA -0.227 4.093 4.320 0.000 0.000 0.205 84 K C 1.770 178.642 176.600 0.453 0.000 1.049 84 K CA 1.247 57.773 56.287 0.399 0.000 0.936 84 K CB -0.529 32.261 32.500 0.484 0.000 0.722 84 K HN 0.445 nan 8.250 nan 0.000 0.446 85 W N 2.499 123.782 121.300 -0.029 0.000 2.409 85 W HA -0.045 4.615 4.660 0.000 0.000 0.299 85 W C 1.700 178.116 176.519 -0.173 0.000 1.203 85 W CA 0.977 58.013 57.345 -0.515 0.000 1.298 85 W CB -0.106 28.860 29.460 -0.823 0.000 1.127 85 W HN -0.042 nan 8.180 nan 0.000 0.528 86 K N 0.098 120.443 120.400 -0.092 0.000 2.063 86 K HA -0.208 4.112 4.320 0.000 0.000 0.208 86 K C 1.910 178.487 176.600 -0.039 0.000 1.048 86 K CA 1.960 58.138 56.287 -0.182 0.000 0.928 86 K CB -0.365 32.057 32.500 -0.129 0.000 0.713 86 K HN 0.210 nan 8.250 nan 0.000 0.442 87 E N -0.206 120.045 120.200 0.086 0.000 2.058 87 E HA -0.233 4.117 4.350 0.000 0.000 0.194 87 E C 1.763 178.465 176.600 0.170 0.000 0.997 87 E CA 1.256 57.725 56.400 0.115 0.000 0.801 87 E CB -0.167 29.637 29.700 0.173 0.000 0.746 87 E HN 0.393 nan 8.360 nan 0.000 0.450 88 W N 1.464 122.846 121.300 0.136 0.000 2.333 88 W HA -0.222 4.438 4.660 0.001 0.000 0.316 88 W C 1.954 178.573 176.519 0.167 0.000 1.215 88 W CA 1.657 59.159 57.345 0.260 0.000 1.278 88 W CB -0.244 29.415 29.460 0.332 0.000 1.154 88 W HN -0.035 nan 8.180 nan 0.000 0.486 89 I N 0.246 120.998 120.570 0.304 0.000 2.226 89 I HA -0.326 3.844 4.170 0.000 0.000 0.245 89 I C 2.446 178.514 176.117 -0.083 0.000 1.100 89 I CA 2.087 63.441 61.300 0.089 0.000 1.374 89 I CB -0.750 37.160 38.000 -0.150 0.000 1.057 89 I HN 0.136 nan 8.210 nan 0.000 0.413 90 E N 1.160 121.307 120.200 -0.088 0.000 2.072 90 E HA -0.269 4.081 4.350 0.000 0.000 0.191 90 E C 2.408 178.916 176.600 -0.154 0.000 0.985 90 E CA 1.112 57.449 56.400 -0.105 0.000 0.801 90 E CB -0.027 29.623 29.700 -0.083 0.000 0.750 90 E HN 0.261 nan 8.360 nan 0.000 0.452 91 R N -0.804 119.577 120.500 -0.198 0.000 2.081 91 R HA -0.132 4.208 4.340 0.000 0.000 0.235 91 R C 2.072 178.055 176.300 -0.528 0.000 1.131 91 R CA 1.773 57.663 56.100 -0.350 0.000 0.960 91 R CB -0.058 29.998 30.300 -0.407 0.000 0.856 91 R HN 0.411 nan 8.270 nan 0.000 0.436 92 H N -1.507 117.229 119.070 -0.557 0.000 2.604 92 H HA 0.126 4.683 4.556 0.000 0.000 0.273 92 H C 1.717 176.822 175.328 -0.372 0.000 0.971 92 H CA 0.853 56.532 56.048 -0.615 0.000 1.249 92 H CB 0.682 29.658 29.762 -1.311 0.000 1.449 92 H HN 0.217 nan 8.280 nan 0.000 0.512 93 I N -0.738 119.722 120.570 -0.183 0.000 4.035 93 I HA 0.136 4.306 4.170 0.000 0.000 0.321 93 I C 1.390 177.471 176.117 -0.060 0.000 1.289 93 I CA 0.569 61.837 61.300 -0.054 0.000 1.236 93 I CB 0.831 38.851 38.000 0.034 0.000 1.076 93 I HN 0.239 nan 8.210 nan 0.000 0.418 94 G N 1.985 110.727 108.800 -0.098 0.000 2.136 94 G HA2 -0.207 3.753 3.960 0.000 0.000 0.242 94 G HA3 -0.207 3.753 3.960 0.000 0.000 0.242 94 G C 0.041 174.908 174.900 -0.056 0.000 0.989 94 G CA -0.012 45.040 45.100 -0.080 0.000 0.682 94 G HN 0.171 nan 8.290 nan 0.000 0.522 95 V N 0.789 120.670 119.914 -0.055 0.000 2.409 95 V HA 0.515 4.635 4.120 0.000 0.000 0.291 95 V C 0.749 176.798 176.094 -0.075 0.000 1.020 95 V CA -0.919 61.354 62.300 -0.044 0.000 0.848 95 V CB 1.652 33.465 31.823 -0.016 0.000 0.990 95 V HN 0.408 nan 8.190 nan 0.000 0.430 96 R N 4.902 125.356 120.500 -0.078 0.000 2.234 96 R HA 0.385 4.726 4.340 0.000 0.000 0.324 96 R C -0.686 175.518 176.300 -0.160 0.000 1.054 96 R CA -0.677 55.356 56.100 -0.111 0.000 0.912 96 R CB 0.544 30.789 30.300 -0.093 0.000 1.030 96 R HN 0.507 nan 8.270 nan 0.000 0.455 97 I N 8.510 128.941 120.570 -0.232 0.000 2.379 97 I HA 0.139 4.309 4.170 0.000 0.000 0.290 97 I C -1.426 174.423 176.117 -0.447 0.000 1.063 97 I CA -2.674 58.385 61.300 -0.402 0.000 1.351 97 I CB 1.030 38.735 38.000 -0.491 0.000 1.410 97 I HN 0.593 nan 8.210 nan 0.000 0.505 98 P HA 0.075 nan 4.420 nan 0.000 0.257 98 P C -0.105 177.121 177.300 -0.124 0.000 1.241 98 P CA 0.358 63.259 63.100 -0.332 0.000 0.816 98 P CB 0.146 31.492 31.700 -0.591 0.000 1.150 99 F N 0.125 120.039 119.950 -0.061 0.000 2.450 99 F HA 0.813 5.340 4.527 0.001 0.000 0.328 99 F C -2.664 172.962 175.800 -0.290 0.000 1.068 99 F CA -3.810 54.163 58.000 -0.043 0.000 1.007 99 F CB -0.622 38.386 39.000 0.014 0.000 1.251 99 F HN -0.339 nan 8.300 nan 0.000 0.492 100 P HA 0.365 nan 4.420 nan 0.000 0.274 100 P C -0.845 176.379 177.300 -0.126 0.000 1.237 100 P CA -0.068 62.673 63.100 -0.598 0.000 0.793 100 P CB 1.627 33.040 31.700 -0.477 0.000 0.977 101 I N 1.858 122.342 120.570 -0.142 0.000 2.466 101 I HA 0.364 4.535 4.170 0.000 0.000 0.289 101 I C 0.473 176.572 176.117 -0.030 0.000 1.026 101 I CA -1.113 60.111 61.300 -0.127 0.000 1.078 101 I CB 1.743 39.500 38.000 -0.404 0.000 1.249 101 I HN 0.141 nan 8.210 nan 0.000 0.429 102 I N 4.948 125.520 120.570 0.003 0.000 2.496 102 I HA 0.259 4.429 4.170 0.000 0.000 0.285 102 I C 0.712 176.983 176.117 0.256 0.000 1.080 102 I CA 0.077 61.423 61.300 0.077 0.000 1.404 102 I CB 1.019 39.036 38.000 0.028 0.000 1.403 102 I HN 0.650 nan 8.210 nan 0.000 0.539 103 A N 4.608 127.542 122.820 0.190 0.000 2.260 103 A HA 0.310 4.631 4.320 0.000 0.000 0.312 103 A C -0.199 177.393 177.584 0.013 0.000 1.321 103 A CA -0.316 51.763 52.037 0.070 0.000 0.928 103 A CB 0.150 19.054 19.000 -0.160 0.000 1.158 103 A HN 0.718 nan 8.150 nan 0.000 0.542 104 D N 3.390 123.801 120.400 0.018 0.000 3.068 104 D HA 0.312 4.952 4.640 0.000 0.000 0.327 104 D C -2.559 173.730 176.300 -0.019 0.000 1.361 104 D CA -1.734 52.267 54.000 0.002 0.000 0.877 104 D CB 0.538 41.348 40.800 0.017 0.000 1.088 104 D HN 0.254 nan 8.370 nan 0.000 0.489 105 P HA 0.154 nan 4.420 nan 0.000 0.275 105 P C 0.142 177.424 177.300 -0.029 0.000 1.227 105 P CA 0.139 63.218 63.100 -0.035 0.000 0.781 105 P CB 1.230 32.911 31.700 -0.031 0.000 0.906 106 Q N 1.473 121.252 119.800 -0.035 0.000 2.676 106 Q HA -0.153 4.187 4.340 0.000 0.000 0.154 106 Q C 1.091 177.075 176.000 -0.027 0.000 0.594 106 Q CA 1.603 57.388 55.803 -0.030 0.000 1.222 106 Q CB -2.546 26.180 28.738 -0.020 0.000 1.001 106 Q HN 0.947 nan 8.270 nan 0.000 1.091 107 G N -0.390 108.395 108.800 -0.024 0.000 2.160 107 G HA2 -0.373 3.587 3.960 0.000 0.000 0.251 107 G HA3 -0.373 3.587 3.960 0.000 0.000 0.251 107 G C 0.744 175.641 174.900 -0.005 0.000 1.008 107 G CA 1.505 46.597 45.100 -0.014 0.000 0.724 107 G HN 0.380 nan 8.290 nan 0.000 0.514 108 T N -0.155 114.394 114.554 -0.008 0.000 2.737 108 T HA -0.074 4.276 4.350 0.000 0.000 0.265 108 T C 2.612 177.307 174.700 -0.009 0.000 1.038 108 T CA 1.795 63.889 62.100 -0.010 0.000 1.144 108 T CB -0.100 68.760 68.868 -0.013 0.000 0.866 108 T HN 0.316 nan 8.240 nan 0.000 0.434 109 V N 1.706 121.619 119.914 -0.002 0.000 2.323 109 V HA -0.100 4.020 4.120 0.000 0.000 0.244 109 V C 2.908 179.011 176.094 0.015 0.000 1.041 109 V CA 1.508 63.809 62.300 0.000 0.000 1.025 109 V CB -1.299 30.537 31.823 0.021 0.000 0.656 109 V HN 0.503 nan 8.190 nan 0.000 0.451 110 A N 0.260 123.102 122.820 0.037 0.000 1.892 110 A HA -0.304 4.016 4.320 0.000 0.000 0.218 110 A C 2.370 179.999 177.584 0.075 0.000 1.188 110 A CA 2.372 54.453 52.037 0.074 0.000 0.631 110 A CB -0.576 18.463 19.000 0.064 0.000 0.822 110 A HN 0.511 nan 8.150 nan 0.000 0.447 111 R N -1.442 119.081 120.500 0.037 0.000 2.083 111 R HA -0.143 4.197 4.340 0.000 0.000 0.237 111 R C 2.479 178.788 176.300 0.015 0.000 1.137 111 R CA 1.753 57.868 56.100 0.025 0.000 0.951 111 R CB -0.282 30.020 30.300 0.003 0.000 0.851 111 R HN 0.461 nan 8.270 nan 0.000 0.434 112 R N 0.730 121.222 120.500 -0.014 0.000 2.127 112 R HA -0.050 4.291 4.340 0.000 0.000 0.238 112 R C 1.488 177.757 176.300 -0.052 0.000 1.134 112 R CA 1.318 57.386 56.100 -0.053 0.000 0.975 112 R CB -0.092 30.147 30.300 -0.102 0.000 0.865 112 R HN 0.227 nan 8.270 nan 0.000 0.447 113 L N -1.362 119.862 121.223 0.002 0.000 2.640 113 L HA 0.328 4.668 4.340 0.000 0.000 0.230 113 L C 0.820 177.895 176.870 0.342 0.000 1.123 113 L CA 0.278 55.166 54.840 0.081 0.000 0.900 113 L CB 0.304 42.357 42.059 -0.010 0.000 1.146 113 L HN 0.475 nan 8.230 nan 0.000 0.484 114 G N 1.068 109.998 108.800 0.216 0.000 2.246 114 G HA2 -0.275 3.685 3.960 0.000 0.000 0.273 114 G HA3 -0.275 3.685 3.960 0.000 0.000 0.273 114 G C 0.550 175.647 174.900 0.330 0.000 1.055 114 G CA 0.174 45.392 45.100 0.197 0.000 0.851 114 G HN 0.352 nan 8.290 nan 0.000 0.500 115 L N -1.089 120.341 121.223 0.346 0.000 2.592 115 L HA 0.358 4.698 4.340 0.000 0.000 0.227 115 L C 1.227 178.302 176.870 0.341 0.000 1.127 115 L CA 0.142 55.218 54.840 0.393 0.000 0.884 115 L CB 0.193 42.447 42.059 0.326 0.000 1.065 115 L HN 0.246 nan 8.230 nan 0.000 0.457 116 L N 0.181 121.573 121.223 0.282 0.000 2.262 116 L HA 0.330 4.670 4.340 0.000 0.000 0.288 116 L C 0.167 177.181 176.870 0.240 0.000 1.035 116 L CA -0.195 54.771 54.840 0.210 0.000 0.820 116 L CB 0.714 42.831 42.059 0.096 0.000 1.204 116 L HN 0.150 nan 8.230 nan 0.000 0.424 117 H N 1.081 120.172 119.070 0.035 0.000 2.994 117 H HA 0.364 4.920 4.556 0.001 0.000 0.276 117 H C 0.683 176.019 175.328 0.013 0.000 1.575 117 H CA -0.446 55.607 56.048 0.009 0.000 1.583 117 H CB 1.652 31.420 29.762 0.009 0.000 1.735 117 H HN 0.629 nan 8.280 nan 0.000 0.901 118 A N 0.098 122.995 122.820 0.129 0.000 2.016 118 A HA -0.078 4.242 4.320 0.000 0.000 0.217 118 A C 1.897 179.526 177.584 0.074 0.000 1.162 118 A CA 0.856 52.932 52.037 0.065 0.000 0.662 118 A CB -0.395 18.625 19.000 0.032 0.000 0.812 118 A HN 0.733 nan 8.150 nan 0.000 0.450 119 E N -0.247 120.012 120.200 0.098 0.000 2.147 119 E HA -0.139 4.211 4.350 0.000 0.000 0.199 119 E C 0.244 176.892 176.600 0.081 0.000 1.005 119 E CA 1.289 57.738 56.400 0.082 0.000 0.810 119 E CB -0.014 29.738 29.700 0.086 0.000 0.736 119 E HN 0.412 nan 8.360 nan 0.000 0.460 120 S N -2.573 113.184 115.700 0.095 0.000 2.652 120 S HA 0.457 4.928 4.470 0.000 0.000 0.273 120 S C -0.022 174.624 174.600 0.077 0.000 1.172 120 S CA 0.119 58.375 58.200 0.093 0.000 1.009 120 S CB 1.081 64.365 63.200 0.141 0.000 1.094 120 S HN 0.309 nan 8.310 nan 0.000 0.471 121 A N 3.973 126.819 122.820 0.044 0.000 1.280 121 A HA -0.353 3.967 4.320 0.000 0.000 0.322 121 A C 1.768 179.336 177.584 -0.027 0.000 1.411 121 A CA 3.525 55.570 52.037 0.013 0.000 1.093 121 A CB -2.911 16.097 19.000 0.015 0.000 1.471 121 A HN 1.940 nan 8.150 nan 0.000 0.723 122 T N -4.910 109.608 114.554 -0.059 0.000 2.964 122 T HA 0.476 4.826 4.350 0.000 0.000 0.249 122 T C 0.599 175.055 174.700 -0.406 0.000 1.000 122 T CA 0.973 62.923 62.100 -0.251 0.000 0.992 122 T CB 0.049 68.704 68.868 -0.355 0.000 1.087 122 T HN 0.839 nan 8.240 nan 0.000 0.489 123 H N 1.985 121.063 119.070 0.015 0.000 2.572 123 H HA 0.572 5.129 4.556 0.000 0.000 0.359 123 H C 0.029 175.377 175.328 0.033 0.000 1.134 123 H CA -0.580 55.473 56.048 0.007 0.000 1.187 123 H CB 1.567 31.327 29.762 -0.003 0.000 1.597 123 H HN 0.218 nan 8.280 nan 0.000 0.524 124 T N -0.372 114.269 114.554 0.145 0.000 2.898 124 T HA 0.298 4.648 4.350 0.000 0.000 0.301 124 T C 1.022 175.802 174.700 0.134 0.000 1.049 124 T CA -0.647 61.532 62.100 0.133 0.000 1.095 124 T CB 0.578 69.516 68.868 0.117 0.000 0.976 124 T HN 0.464 nan 8.240 nan 0.000 0.539 125 V N 0.914 120.893 119.914 0.108 0.000 3.857 125 V HA 0.342 4.462 4.120 0.000 0.000 0.275 125 V C 0.669 176.854 176.094 0.153 0.000 0.992 125 V CA -0.888 61.461 62.300 0.083 0.000 0.998 125 V CB -0.254 31.522 31.823 -0.078 0.000 1.234 125 V HN 0.902 nan 8.190 nan 0.000 0.438 126 R N 1.052 121.657 120.500 0.176 0.000 3.570 126 R HA 0.449 4.790 4.340 0.000 0.000 0.233 126 R C 0.358 176.768 176.300 0.183 0.000 1.492 126 R CA 0.231 56.465 56.100 0.223 0.000 1.504 126 R CB 0.314 30.759 30.300 0.242 0.000 1.314 126 R HN 0.984 nan 8.270 nan 0.000 0.687 127 G N 0.434 109.333 108.800 0.166 0.000 2.507 127 G HA2 0.420 4.380 3.960 0.000 0.000 0.271 127 G HA3 0.420 4.380 3.960 0.000 0.000 0.271 127 G C -0.563 174.332 174.900 -0.009 0.000 1.189 127 G CA -0.228 44.867 45.100 -0.008 0.000 0.859 127 G HN 0.195 nan 8.290 nan 0.000 0.542 128 V N 0.922 120.671 119.914 -0.274 0.000 2.655 128 V HA 0.400 4.520 4.120 0.000 0.000 0.301 128 V C -1.330 174.563 176.094 -0.334 0.000 1.082 128 V CA -0.608 61.620 62.300 -0.120 0.000 0.899 128 V CB 1.477 33.244 31.823 -0.093 0.000 1.014 128 V HN 0.615 nan 8.190 nan 0.000 0.429 129 F N 4.680 124.597 119.950 -0.055 0.000 2.449 129 F HA 0.639 5.166 4.527 0.000 0.000 0.342 129 F C 0.145 175.846 175.800 -0.166 0.000 1.127 129 F CA -0.551 57.408 58.000 -0.068 0.000 0.975 129 F CB 1.704 40.727 39.000 0.039 0.000 1.146 129 F HN 0.254 nan 8.300 nan 0.000 0.444 130 I N 4.702 125.265 120.570 -0.012 0.000 2.321 130 I HA 0.487 4.657 4.170 0.000 0.000 0.291 130 I C -0.932 175.074 176.117 -0.186 0.000 0.998 130 I CA -0.825 60.438 61.300 -0.062 0.000 1.227 130 I CB 1.370 39.401 38.000 0.051 0.000 1.368 130 I HN 0.189 nan 8.210 nan 0.000 0.466 131 V N 5.166 124.804 119.914 -0.460 0.000 2.577 131 V HA 0.248 4.369 4.120 0.000 0.000 0.303 131 V C -0.444 175.184 176.094 -0.777 0.000 1.042 131 V CA -0.790 61.084 62.300 -0.710 0.000 0.872 131 V CB 1.962 32.941 31.823 -1.407 0.000 0.998 131 V HN 0.795 nan 8.190 nan 0.000 0.423 132 D N 4.224 124.041 120.400 -0.972 0.000 2.478 132 D HA 0.442 5.082 4.640 0.000 0.000 0.269 132 D C 1.005 176.735 176.300 -0.951 0.000 1.232 132 D CA -0.158 52.734 54.000 -1.846 0.000 1.059 132 D CB 1.458 41.174 40.800 -1.808 0.000 1.104 132 D HN 0.515 nan 8.370 nan 0.000 0.566 133 A N -0.665 121.669 122.820 -0.811 0.000 2.235 133 A HA 0.008 4.328 4.320 0.000 0.000 0.208 133 A C 1.585 179.110 177.584 -0.099 0.000 1.172 133 A CA 0.186 52.110 52.037 -0.189 0.000 0.786 133 A CB -0.595 18.441 19.000 0.061 0.000 0.804 133 A HN 0.489 nan 8.150 nan 0.000 0.479 134 R N -1.138 119.262 120.500 -0.168 0.000 2.359 134 R HA 0.258 4.598 4.340 0.000 0.000 0.231 134 R C 1.157 177.431 176.300 -0.042 0.000 0.913 134 R CA 0.476 56.531 56.100 -0.076 0.000 1.075 134 R CB 0.118 30.373 30.300 -0.075 0.000 1.087 134 R HN 0.557 nan 8.270 nan 0.000 0.515 135 G N 0.894 109.663 108.800 -0.053 0.000 2.143 135 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 135 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 135 G C 0.041 174.943 174.900 0.003 0.000 0.991 135 G CA 0.008 45.133 45.100 0.042 0.000 0.689 135 G HN 0.149 nan 8.290 nan 0.000 0.522 136 V N 1.618 121.461 119.914 -0.119 0.000 2.439 136 V HA 0.472 4.592 4.120 0.000 0.000 0.282 136 V C 1.149 177.170 176.094 -0.123 0.000 1.039 136 V CA -0.823 61.426 62.300 -0.086 0.000 0.913 136 V CB 1.640 33.403 31.823 -0.101 0.000 0.983 136 V HN 0.313 nan 8.190 nan 0.000 0.460 137 I N 6.246 126.814 120.570 -0.002 0.000 2.587 137 I HA 0.152 4.322 4.170 0.000 0.000 0.284 137 I C 1.234 177.346 176.117 -0.007 0.000 1.134 137 I CA 0.027 61.351 61.300 0.040 0.000 1.410 137 I CB 0.435 38.550 38.000 0.192 0.000 1.392 137 I HN 0.634 nan 8.210 nan 0.000 0.545 138 R N 3.434 123.911 120.500 -0.037 0.000 2.279 138 R HA 0.294 4.634 4.340 0.000 0.000 0.195 138 R C -0.025 176.289 176.300 0.023 0.000 0.905 138 R CA 0.362 56.455 56.100 -0.012 0.000 1.044 138 R CB 0.436 30.734 30.300 -0.002 0.000 1.056 138 R HN 0.550 nan 8.270 nan 0.000 0.535 139 T N 0.625 115.189 114.554 0.015 0.000 2.886 139 T HA 0.539 4.889 4.350 0.000 0.000 0.330 139 T C -1.068 173.584 174.700 -0.081 0.000 1.488 139 T CA -0.537 61.559 62.100 -0.007 0.000 1.054 139 T CB 2.448 71.324 68.868 0.013 0.000 1.348 139 T HN -0.124 nan 8.240 nan 0.000 0.489 140 M N 2.768 122.282 119.600 -0.142 0.000 2.378 140 M HA 0.597 5.078 4.480 0.000 0.000 0.289 140 M C -1.688 174.413 176.300 -0.332 0.000 1.136 140 M CA -0.637 54.428 55.300 -0.392 0.000 0.917 140 M CB 2.268 34.599 32.600 -0.448 0.000 1.669 140 M HN 0.312 nan 8.290 nan 0.000 0.461 141 L N 2.481 123.421 121.223 -0.472 0.000 2.386 141 L HA 0.609 4.949 4.340 0.000 0.000 0.271 141 L C -1.690 174.962 176.870 -0.363 0.000 0.993 141 L CA -0.798 53.932 54.840 -0.183 0.000 0.819 141 L CB 1.932 44.024 42.059 0.055 0.000 1.294 141 L HN 0.622 nan 8.230 nan 0.000 0.414 142 Y N 1.477 121.837 120.300 0.099 0.000 2.426 142 Y HA 0.456 5.006 4.550 0.000 0.000 0.325 142 Y C -0.687 175.275 175.900 0.104 0.000 0.989 142 Y CA -0.554 57.585 58.100 0.064 0.000 1.284 142 Y CB 1.201 39.652 38.460 -0.015 0.000 1.104 142 Y HN 0.313 nan 8.280 nan 0.000 0.481 143 Y N 4.995 125.336 120.300 0.068 0.000 2.376 143 Y HA 0.482 5.032 4.550 0.001 0.000 0.325 143 Y C -2.056 173.876 175.900 0.053 0.000 1.199 143 Y CA -2.466 55.669 58.100 0.058 0.000 1.206 143 Y CB 1.239 39.732 38.460 0.055 0.000 1.229 143 Y HN 0.338 nan 8.280 nan 0.000 0.480 144 P HA 0.129 nan 4.420 nan 0.000 0.287 144 P C 0.299 177.677 177.300 0.129 0.000 1.296 144 P CA -0.408 62.754 63.100 0.103 0.000 0.811 144 P CB 1.000 32.736 31.700 0.061 0.000 1.211 145 M N 0.210 119.870 119.600 0.100 0.000 2.082 145 M HA -0.167 4.313 4.480 0.000 0.000 0.258 145 M C 1.592 177.951 176.300 0.099 0.000 1.069 145 M CA 2.032 57.391 55.300 0.098 0.000 1.102 145 M CB -1.824 30.818 32.600 0.070 0.000 1.336 145 M HN 0.495 nan 8.290 nan 0.000 0.404 146 E N 0.000 120.252 120.200 0.086 0.000 2.476 146 E HA 0.089 4.440 4.350 0.000 0.000 0.191 146 E C 0.260 176.914 176.600 0.090 0.000 1.064 146 E CA 0.132 56.577 56.400 0.075 0.000 0.866 146 E CB 0.029 29.762 29.700 0.055 0.000 0.952 146 E HN 0.414 nan 8.360 nan 0.000 0.492 147 L N 1.226 122.525 121.223 0.127 0.000 2.441 147 L HA 0.494 4.834 4.340 0.000 0.000 0.270 147 L C -0.078 176.919 176.870 0.212 0.000 0.973 147 L CA -0.663 54.271 54.840 0.156 0.000 0.842 147 L CB 1.804 43.962 42.059 0.166 0.000 1.239 147 L HN 0.077 nan 8.230 nan 0.000 0.406 148 G N 3.357 112.250 108.800 0.155 0.000 2.572 148 G HA2 0.436 4.396 3.960 0.000 0.000 0.261 148 G HA3 0.436 4.396 3.960 0.000 0.000 0.261 148 G C -0.183 174.748 174.900 0.053 0.000 1.197 148 G CA -0.457 44.708 45.100 0.108 0.000 0.870 148 G HN 0.624 nan 8.290 nan 0.000 0.548 149 R N -1.113 119.284 120.500 -0.171 0.000 2.583 149 R HA 0.411 4.751 4.340 0.000 0.000 0.268 149 R C -0.235 175.907 176.300 -0.262 0.000 1.101 149 R CA -0.682 55.113 56.100 -0.509 0.000 1.180 149 R CB 0.604 30.503 30.300 -0.668 0.000 1.128 149 R HN 0.316 nan 8.270 nan 0.000 0.568 150 L N 2.020 123.103 121.223 -0.233 0.000 2.270 150 L HA 0.187 4.527 4.340 0.000 0.000 0.286 150 L C 0.250 176.965 176.870 -0.258 0.000 1.059 150 L CA 0.177 54.922 54.840 -0.159 0.000 0.839 150 L CB 1.365 43.394 42.059 -0.050 0.000 1.221 150 L HN 0.551 nan 8.230 nan 0.000 0.431 151 V N 3.498 123.201 119.914 -0.351 0.000 2.667 151 V HA -0.123 3.997 4.120 0.000 0.000 0.252 151 V C 1.540 177.419 176.094 -0.359 0.000 1.065 151 V CA 1.362 63.361 62.300 -0.501 0.000 1.083 151 V CB -0.593 30.750 31.823 -0.800 0.000 0.692 151 V HN 0.743 nan 8.190 nan 0.000 0.468 152 D N 0.216 120.450 120.400 -0.278 0.000 2.218 152 D HA -0.183 4.458 4.640 0.000 0.000 0.204 152 D C 2.138 178.322 176.300 -0.194 0.000 0.976 152 D CA 1.252 55.098 54.000 -0.257 0.000 0.853 152 D CB 0.087 40.807 40.800 -0.134 0.000 0.939 152 D HN 0.508 nan 8.370 nan 0.000 0.481 153 E N 1.057 121.180 120.200 -0.129 0.000 2.204 153 E HA -0.085 4.265 4.350 0.000 0.000 0.194 153 E C 2.063 178.619 176.600 -0.073 0.000 0.989 153 E CA 0.510 56.873 56.400 -0.061 0.000 0.824 153 E CB -0.286 29.407 29.700 -0.012 0.000 0.756 153 E HN 0.296 nan 8.360 nan 0.000 0.477 154 I N 0.025 120.528 120.570 -0.112 0.000 2.252 154 I HA -0.233 3.937 4.170 0.000 0.000 0.245 154 I C 2.246 178.319 176.117 -0.074 0.000 1.102 154 I CA 0.717 61.995 61.300 -0.036 0.000 1.385 154 I CB -0.229 37.788 38.000 0.030 0.000 1.064 154 I HN 0.150 nan 8.210 nan 0.000 0.414 155 L N 0.270 121.281 121.223 -0.353 0.000 1.994 155 L HA -0.224 4.116 4.340 0.000 0.000 0.208 155 L C 2.832 179.477 176.870 -0.375 0.000 1.071 155 L CA 1.417 55.796 54.840 -0.767 0.000 0.745 155 L CB -0.549 40.586 42.059 -1.540 0.000 0.892 155 L HN 0.193 nan 8.230 nan 0.000 0.431 156 R N 0.383 120.808 120.500 -0.125 0.000 2.105 156 R HA -0.191 4.150 4.340 0.000 0.000 0.239 156 R C 2.278 178.633 176.300 0.092 0.000 1.135 156 R CA 1.575 57.767 56.100 0.153 0.000 0.967 156 R CB -0.281 30.119 30.300 0.167 0.000 0.861 156 R HN 0.326 nan 8.270 nan 0.000 0.442 157 I N 0.424 121.011 120.570 0.028 0.000 2.142 157 I HA -0.282 3.888 4.170 0.000 0.000 0.240 157 I C 2.410 178.533 176.117 0.011 0.000 1.078 157 I CA 1.465 62.786 61.300 0.034 0.000 1.343 157 I CB -0.287 37.735 38.000 0.037 0.000 1.046 157 I HN 0.129 nan 8.210 nan 0.000 0.405 158 V N -0.702 119.198 119.914 -0.023 0.000 2.358 158 V HA -0.236 3.885 4.120 0.000 0.000 0.246 158 V C 2.522 178.480 176.094 -0.226 0.000 1.047 158 V CA 1.929 64.153 62.300 -0.126 0.000 1.035 158 V CB -0.912 30.847 31.823 -0.105 0.000 0.658 158 V HN 0.289 nan 8.190 nan 0.000 0.452 159 K N 2.088 122.430 120.400 -0.095 0.000 2.032 159 K HA -0.040 4.280 4.320 0.000 0.000 0.209 159 K C 2.119 178.676 176.600 -0.071 0.000 1.048 159 K CA 2.259 58.528 56.287 -0.030 0.000 0.927 159 K CB -1.123 31.506 32.500 0.215 0.000 0.712 159 K HN 0.554 nan 8.250 nan 0.000 0.441 160 A N 0.471 123.264 122.820 -0.043 0.000 1.898 160 A HA -0.042 4.278 4.320 0.000 0.000 0.216 160 A C 2.286 179.763 177.584 -0.178 0.000 1.181 160 A CA 1.496 53.422 52.037 -0.184 0.000 0.620 160 A CB -0.649 18.281 19.000 -0.118 0.000 0.819 160 A HN 0.323 nan 8.150 nan 0.000 0.442 161 L N -0.758 120.412 121.223 -0.089 0.000 2.046 161 L HA -0.206 4.134 4.340 0.000 0.000 0.208 161 L C 2.594 179.462 176.870 -0.004 0.000 1.077 161 L CA 1.748 56.594 54.840 0.010 0.000 0.747 161 L CB -0.394 41.777 42.059 0.186 0.000 0.896 161 L HN 0.339 nan 8.230 nan 0.000 0.432 162 K N -0.129 120.159 120.400 -0.187 0.000 2.057 162 K HA -0.142 4.178 4.320 0.000 0.000 0.207 162 K C 2.126 178.670 176.600 -0.094 0.000 1.049 162 K CA 1.103 57.273 56.287 -0.195 0.000 0.931 162 K CB -0.114 32.139 32.500 -0.412 0.000 0.714 162 K HN 0.226 nan 8.250 nan 0.000 0.440 163 L N 0.008 121.150 121.223 -0.135 0.000 2.056 163 L HA -0.116 4.224 4.340 0.000 0.000 0.207 163 L C 2.456 179.250 176.870 -0.127 0.000 1.078 163 L CA 1.352 56.114 54.840 -0.130 0.000 0.749 163 L CB -0.728 41.212 42.059 -0.200 0.000 0.901 163 L HN 0.375 nan 8.230 nan 0.000 0.433 164 G N -0.472 108.235 108.800 -0.156 0.000 2.446 164 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 164 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 164 G C 1.097 175.974 174.900 -0.037 0.000 1.168 164 G CA 0.946 45.976 45.100 -0.116 0.000 0.771 164 G HN 0.305 nan 8.290 nan 0.000 0.551 165 D N 0.202 120.608 120.400 0.010 0.000 2.104 165 D HA -0.117 4.523 4.640 0.000 0.000 0.194 165 D C 2.734 179.056 176.300 0.038 0.000 0.994 165 D CA 1.452 55.485 54.000 0.056 0.000 0.830 165 D CB -0.523 40.362 40.800 0.141 0.000 0.959 165 D HN 0.289 nan 8.370 nan 0.000 0.452 166 S N -0.532 115.182 115.700 0.024 0.000 2.359 166 S HA -0.122 4.348 4.470 0.000 0.000 0.224 166 S C 1.537 176.144 174.600 0.011 0.000 1.035 166 S CA 0.779 58.990 58.200 0.018 0.000 1.018 166 S CB -0.018 63.184 63.200 0.003 0.000 0.876 166 S HN 0.054 nan 8.310 nan 0.000 0.448 167 L N 0.955 122.174 121.223 -0.006 0.000 2.585 167 L HA 0.434 4.774 4.340 0.000 0.000 0.226 167 L C 0.714 177.586 176.870 0.003 0.000 1.113 167 L CA 0.662 55.502 54.840 -0.000 0.000 0.876 167 L CB -0.771 41.280 42.059 -0.013 0.000 1.072 167 L HN 0.303 nan 8.230 nan 0.000 0.468 168 K N 0.428 120.826 120.400 -0.003 0.000 3.162 168 K HA -0.176 4.145 4.320 0.000 0.000 0.268 168 K C -0.233 176.355 176.600 -0.019 0.000 1.062 168 K CA 0.318 56.605 56.287 -0.001 0.000 0.769 168 K CB -0.891 31.619 32.500 0.016 0.000 1.274 168 K HN 0.121 nan 8.250 nan 0.000 0.478 169 R N -0.367 120.107 120.500 -0.044 0.000 2.795 169 R HA 0.663 5.003 4.340 0.000 0.000 0.275 169 R C -0.292 175.952 176.300 -0.093 0.000 0.981 169 R CA -0.455 55.605 56.100 -0.066 0.000 0.917 169 R CB 1.874 32.131 30.300 -0.072 0.000 1.202 169 R HN 0.232 nan 8.270 nan 0.000 0.469 170 A N 1.355 124.120 122.820 -0.093 0.000 2.279 170 A HA 0.623 4.943 4.320 0.000 0.000 0.303 170 A C -0.458 177.032 177.584 -0.157 0.000 1.108 170 A CA -0.514 51.457 52.037 -0.110 0.000 0.830 170 A CB 0.967 19.913 19.000 -0.089 0.000 1.106 170 A HN 0.328 nan 8.150 nan 0.000 0.493 171 V N 3.418 123.229 119.914 -0.172 0.000 2.409 171 V HA 0.411 4.531 4.120 0.000 0.000 0.291 171 V C -1.911 174.123 176.094 -0.101 0.000 1.020 171 V CA -1.113 61.041 62.300 -0.245 0.000 0.848 171 V CB 1.277 32.907 31.823 -0.321 0.000 0.990 171 V HN 0.941 nan 8.190 nan 0.000 0.430 172 P HA 0.333 nan 4.420 nan 0.000 0.274 172 P C -0.262 177.080 177.300 0.070 0.000 1.256 172 P CA -0.309 62.802 63.100 0.018 0.000 0.795 172 P CB 0.849 32.579 31.700 0.051 0.000 1.038 173 A N 1.285 124.132 122.820 0.045 0.000 2.587 173 A HA 0.010 4.331 4.320 0.000 0.000 0.235 173 A C 0.789 178.423 177.584 0.083 0.000 1.044 173 A CA 0.772 52.842 52.037 0.055 0.000 0.754 173 A CB -0.954 18.066 19.000 0.032 0.000 0.968 173 A HN 0.751 nan 8.150 nan 0.000 0.509 174 D N -0.975 119.477 120.400 0.086 0.000 3.079 174 D HA -0.184 4.457 4.640 0.000 0.000 0.214 174 D C -0.199 176.153 176.300 0.088 0.000 1.145 174 D CA 1.559 55.598 54.000 0.066 0.000 0.958 174 D CB -1.883 38.929 40.800 0.020 0.000 1.117 174 D HN 0.802 nan 8.370 nan 0.000 0.416 175 W N 3.063 124.345 121.300 -0.030 0.000 2.193 175 W HA 0.193 4.854 4.660 0.001 0.000 0.338 175 W C -1.431 175.070 176.519 -0.031 0.000 1.310 175 W CA -0.844 56.481 57.345 -0.034 0.000 1.243 175 W CB 0.512 29.955 29.460 -0.029 0.000 1.165 175 W HN -0.152 nan 8.180 nan 0.000 0.566 176 P HA 0.001 nan 4.420 nan 0.000 0.255 176 P C -0.446 176.457 177.300 -0.663 0.000 1.357 176 P CA 0.693 62.845 63.100 -1.581 0.000 0.839 176 P CB 0.277 31.038 31.700 -1.565 0.000 1.356 177 N N 0.605 119.097 118.700 -0.346 0.000 2.535 177 N HA 0.054 4.794 4.740 0.000 0.000 0.294 177 N C 0.006 175.451 175.510 -0.109 0.000 1.408 177 N CA -0.190 52.742 53.050 -0.197 0.000 0.927 177 N CB -0.271 38.123 38.487 -0.154 0.000 1.276 177 N HN 0.217 nan 8.380 nan 0.000 0.505 178 N N 1.008 119.658 118.700 -0.084 0.000 2.492 178 N HA -0.014 4.726 4.740 0.000 0.000 0.262 178 N C 0.543 176.009 175.510 -0.073 0.000 1.202 178 N CA 0.314 53.340 53.050 -0.040 0.000 0.926 178 N CB 1.176 39.663 38.487 0.000 0.000 1.078 178 N HN 0.146 nan 8.380 nan 0.000 0.454 179 E N 2.759 122.926 120.200 -0.055 0.000 2.268 179 E HA -0.071 4.279 4.350 0.000 0.000 0.195 179 E C 1.310 177.858 176.600 -0.086 0.000 0.995 179 E CA 1.010 57.374 56.400 -0.060 0.000 0.836 179 E CB 0.266 29.944 29.700 -0.037 0.000 0.763 179 E HN 0.664 nan 8.360 nan 0.000 0.491 180 I N 0.123 120.627 120.570 -0.110 0.000 2.512 180 I HA -0.033 4.137 4.170 0.000 0.000 0.247 180 I C 2.014 177.943 176.117 -0.313 0.000 1.094 180 I CA 0.775 61.971 61.300 -0.173 0.000 1.427 180 I CB 0.127 38.038 38.000 -0.147 0.000 1.149 180 I HN 0.105 nan 8.210 nan 0.000 0.438 181 I N -2.384 117.945 120.570 -0.402 0.000 4.147 181 I HA 0.539 4.710 4.170 0.000 0.000 0.329 181 I C 1.203 177.067 176.117 -0.421 0.000 1.424 181 I CA 0.037 60.870 61.300 -0.777 0.000 1.127 181 I CB 0.254 37.411 38.000 -1.405 0.000 1.128 181 I HN 0.244 nan 8.210 nan 0.000 0.417 182 G N 3.872 112.548 108.800 -0.206 0.000 2.634 182 G HA2 -0.414 3.546 3.960 0.000 0.000 0.318 182 G HA3 -0.414 3.546 3.960 0.000 0.000 0.318 182 G C 0.720 175.559 174.900 -0.101 0.000 1.207 182 G CA 0.960 45.985 45.100 -0.126 0.000 0.987 182 G HN 0.796 nan 8.290 nan 0.000 0.547 183 E N 1.807 121.971 120.200 -0.060 0.000 2.463 183 E HA 0.419 4.769 4.350 0.000 0.000 0.193 183 E C 1.242 178.099 176.600 0.428 0.000 1.041 183 E CA 0.313 56.706 56.400 -0.012 0.000 0.879 183 E CB -0.132 29.494 29.700 -0.123 0.000 0.997 183 E HN 0.911 nan 8.360 nan 0.000 0.478 184 G N 1.400 110.379 108.800 0.298 0.000 2.559 184 G HA2 0.304 4.264 3.960 0.000 0.000 0.235 184 G HA3 0.304 4.264 3.960 0.000 0.000 0.235 184 G C -0.425 174.692 174.900 0.362 0.000 1.266 184 G CA -0.244 45.108 45.100 0.420 0.000 0.847 184 G HN 0.165 nan 8.290 nan 0.000 0.583 185 L N 0.174 121.591 121.223 0.323 0.000 2.323 185 L HA 0.519 4.859 4.340 0.000 0.000 0.265 185 L C -0.120 176.843 176.870 0.155 0.000 1.012 185 L CA -0.944 53.963 54.840 0.113 0.000 0.820 185 L CB 2.267 44.307 42.059 -0.031 0.000 1.334 185 L HN 0.335 nan 8.230 nan 0.000 0.427 186 I N 1.351 121.943 120.570 0.035 0.000 2.353 186 I HA 0.233 4.403 4.170 0.000 0.000 0.293 186 I C -0.302 175.790 176.117 -0.041 0.000 0.992 186 I CA -0.772 60.546 61.300 0.031 0.000 1.268 186 I CB 1.885 39.839 38.000 -0.077 0.000 1.387 186 I HN 0.171 nan 8.210 nan 0.000 0.478 187 V N 8.213 128.073 119.914 -0.091 0.000 2.470 187 V HA 0.135 4.256 4.120 0.000 0.000 0.276 187 V C -2.047 173.993 176.094 -0.089 0.000 1.040 187 V CA -1.507 60.687 62.300 -0.177 0.000 1.008 187 V CB 0.156 31.713 31.823 -0.443 0.000 0.990 187 V HN 0.599 nan 8.190 nan 0.000 0.477 188 P HA 0.098 nan 4.420 nan 0.000 0.262 188 P C -2.318 175.002 177.300 0.034 0.000 1.182 188 P CA -0.596 62.496 63.100 -0.013 0.000 0.761 188 P CB -0.218 31.480 31.700 -0.003 0.000 0.795 189 P HA 0.166 nan 4.420 nan 0.000 0.269 189 P C -2.484 174.946 177.300 0.216 0.000 1.209 189 P CA -1.335 61.867 63.100 0.171 0.000 0.776 189 P CB -0.668 31.146 31.700 0.192 0.000 0.876 190 P HA 0.037 nan 4.420 nan 0.000 0.267 190 P C 0.746 178.195 177.300 0.249 0.000 1.200 190 P CA 0.366 63.618 63.100 0.254 0.000 0.772 190 P CB -0.003 31.868 31.700 0.286 0.000 0.855 191 T N -3.165 111.469 114.554 0.133 0.000 3.084 191 T HA 0.234 4.584 4.350 0.000 0.000 0.270 191 T C 0.374 175.096 174.700 0.038 0.000 1.008 191 T CA -0.134 62.028 62.100 0.102 0.000 0.900 191 T CB -0.529 68.384 68.868 0.074 0.000 1.084 191 T HN 0.541 nan 8.240 nan 0.000 0.538 192 T N -2.140 112.412 114.554 -0.002 0.000 2.896 192 T HA 0.502 4.853 4.350 0.000 0.000 0.297 192 T C 0.584 175.201 174.700 -0.137 0.000 1.108 192 T CA -0.758 61.311 62.100 -0.052 0.000 1.004 192 T CB 2.411 71.261 68.868 -0.030 0.000 1.159 192 T HN -0.062 nan 8.240 nan 0.000 0.499 193 E N 0.319 120.424 120.200 -0.158 0.000 2.085 193 E HA -0.187 4.163 4.350 0.000 0.000 0.194 193 E C 1.073 177.568 176.600 -0.175 0.000 0.994 193 E CA 1.648 57.914 56.400 -0.224 0.000 0.801 193 E CB -0.014 29.591 29.700 -0.157 0.000 0.743 193 E HN 0.649 nan 8.360 nan 0.000 0.453 194 D N 0.047 120.387 120.400 -0.101 0.000 2.117 194 D HA -0.160 4.480 4.640 0.000 0.000 0.198 194 D C 1.857 178.129 176.300 -0.046 0.000 0.982 194 D CA 0.802 54.764 54.000 -0.064 0.000 0.828 194 D CB -0.252 40.525 40.800 -0.038 0.000 0.967 194 D HN 0.163 nan 8.370 nan 0.000 0.464 195 Q N 0.208 119.988 119.800 -0.034 0.000 2.084 195 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 195 Q C 2.006 178.015 176.000 0.015 0.000 0.978 195 Q CA 1.507 57.314 55.803 0.007 0.000 0.844 195 Q CB -0.048 28.706 28.738 0.028 0.000 0.898 195 Q HN 0.205 nan 8.270 nan 0.000 0.426 196 A N 1.290 124.071 122.820 -0.066 0.000 1.883 196 A HA -0.239 4.081 4.320 0.000 0.000 0.217 196 A C 2.126 179.686 177.584 -0.042 0.000 1.186 196 A CA 1.682 53.663 52.037 -0.092 0.000 0.624 196 A CB -0.693 17.932 19.000 -0.624 0.000 0.822 196 A HN 0.423 nan 8.150 nan 0.000 0.444 197 R N -0.513 119.930 120.500 -0.096 0.000 2.081 197 R HA -0.079 4.261 4.340 0.000 0.000 0.235 197 R C 2.281 178.588 176.300 0.012 0.000 1.131 197 R CA 1.388 57.464 56.100 -0.041 0.000 0.960 197 R CB -0.405 29.861 30.300 -0.057 0.000 0.856 197 R HN 0.440 nan 8.270 nan 0.000 0.436 198 A N 0.780 123.608 122.820 0.014 0.000 2.019 198 A HA -0.177 4.143 4.320 0.000 0.000 0.219 198 A C 2.148 179.767 177.584 0.059 0.000 1.164 198 A CA 1.409 53.464 52.037 0.030 0.000 0.644 198 A CB -0.471 18.544 19.000 0.025 0.000 0.805 198 A HN 0.383 nan 8.150 nan 0.000 0.449 199 R N -1.500 119.060 120.500 0.100 0.000 2.075 199 R HA -0.036 4.304 4.340 0.000 0.000 0.226 199 R C 1.973 178.356 176.300 0.139 0.000 1.114 199 R CA 1.283 57.476 56.100 0.155 0.000 0.972 199 R CB -0.233 30.204 30.300 0.229 0.000 0.869 199 R HN 0.347 nan 8.270 nan 0.000 0.437 200 M N 0.653 120.333 119.600 0.133 0.000 2.108 200 M HA -0.163 4.317 4.480 0.000 0.000 0.261 200 M C 1.705 178.041 176.300 0.060 0.000 1.066 200 M CA 1.705 57.072 55.300 0.111 0.000 1.107 200 M CB -0.726 31.946 32.600 0.119 0.000 1.356 200 M HN 0.161 nan 8.290 nan 0.000 0.406 201 E N -0.314 119.911 120.200 0.042 0.000 2.427 201 E HA -0.074 4.276 4.350 0.000 0.000 0.196 201 E C 1.915 178.516 176.600 0.002 0.000 1.028 201 E CA 0.923 57.334 56.400 0.018 0.000 0.864 201 E CB 0.143 29.850 29.700 0.012 0.000 0.813 201 E HN 0.553 nan 8.360 nan 0.000 0.514 202 S N -1.213 114.488 115.700 0.002 0.000 2.446 202 S HA 0.039 4.509 4.470 0.000 0.000 0.225 202 S C 1.878 176.438 174.600 -0.068 0.000 1.016 202 S CA 0.549 58.728 58.200 -0.035 0.000 0.943 202 S CB 0.038 63.213 63.200 -0.043 0.000 0.786 202 S HN 0.317 nan 8.310 nan 0.000 0.508 203 G N 1.319 110.087 108.800 -0.052 0.000 2.180 203 G HA2 -0.391 3.569 3.960 0.000 0.000 0.263 203 G HA3 -0.391 3.569 3.960 0.000 0.000 0.263 203 G C 0.659 175.470 174.900 -0.149 0.000 0.989 203 G CA 0.741 45.796 45.100 -0.074 0.000 0.692 203 G HN 0.614 nan 8.290 nan 0.000 0.526 204 Q N -1.384 118.265 119.800 -0.253 0.000 2.297 204 Q HA 0.098 4.438 4.340 0.000 0.000 0.204 204 Q C 0.197 175.809 176.000 -0.646 0.000 0.962 204 Q CA 0.771 56.272 55.803 -0.503 0.000 0.879 204 Q CB 0.092 28.395 28.738 -0.725 0.000 0.947 204 Q HN 0.708 nan 8.270 nan 0.000 0.462 205 Y N -0.854 119.391 120.300 -0.091 0.000 2.576 205 Y HA 0.418 4.968 4.550 0.000 0.000 0.346 205 Y C -0.299 175.456 175.900 -0.242 0.000 1.018 205 Y CA -1.389 56.614 58.100 -0.162 0.000 1.050 205 Y CB 1.146 39.544 38.460 -0.103 0.000 1.280 205 Y HN -0.204 nan 8.280 nan 0.000 0.474 206 R N 0.577 120.910 120.500 -0.279 0.000 2.679 206 R HA 0.380 4.720 4.340 0.000 0.000 0.268 206 R C -1.041 175.110 176.300 -0.248 0.000 1.044 206 R CA 0.095 55.923 56.100 -0.452 0.000 1.105 206 R CB 0.431 30.087 30.300 -1.074 0.000 0.989 206 R HN 0.651 nan 8.270 nan 0.000 0.447 207 C N 4.147 123.393 119.300 -0.090 0.000 2.716 207 C HA 0.310 4.771 4.460 0.000 0.000 0.366 207 C C 0.756 175.701 174.990 -0.074 0.000 1.073 207 C CA -0.648 58.361 59.018 -0.014 0.000 1.260 207 C CB 0.194 27.936 27.740 0.004 0.000 1.755 207 C HN 0.983 nan 8.230 nan 0.000 0.475 208 L N 2.468 123.577 121.223 -0.191 0.000 2.298 208 L HA 0.354 4.694 4.340 0.000 0.000 0.209 208 L C 0.709 177.376 176.870 -0.338 0.000 1.084 208 L CA 0.973 55.615 54.840 -0.331 0.000 0.816 208 L CB 0.015 41.694 42.059 -0.633 0.000 0.967 208 L HN 0.716 nan 8.230 nan 0.000 0.460 209 D N -2.344 117.793 120.400 -0.439 0.000 2.692 209 D HA 0.040 4.680 4.640 0.000 0.000 0.303 209 D C 0.167 176.256 176.300 -0.351 0.000 1.278 209 D CA -0.592 53.123 54.000 -0.475 0.000 0.852 209 D CB 0.573 40.844 40.800 -0.882 0.000 1.375 209 D HN 0.049 nan 8.370 nan 0.000 0.453 210 W N 1.033 122.287 121.300 -0.076 0.000 2.364 210 W HA -0.050 4.610 4.660 0.000 0.000 0.281 210 W C 1.101 177.691 176.519 0.118 0.000 1.219 210 W CA 0.582 57.962 57.345 0.057 0.000 1.220 210 W CB -0.829 28.709 29.460 0.130 0.000 1.127 210 W HN 0.515 nan 8.180 nan 0.000 0.556 211 W N -1.600 119.423 121.300 -0.460 0.000 3.278 211 W HA 0.339 4.999 4.660 0.001 0.000 0.308 211 W C -0.323 176.120 176.519 -0.126 0.000 1.253 211 W CA -0.782 56.320 57.345 -0.404 0.000 1.759 211 W CB -1.466 27.421 29.460 -0.954 0.000 1.093 211 W HN -0.156 nan 8.180 nan 0.000 0.648 212 F N 2.430 122.025 119.950 -0.593 0.000 2.550 212 F HA 0.458 4.985 4.527 0.000 0.000 0.348 212 F C -0.693 175.013 175.800 -0.157 0.000 1.219 212 F CA -0.388 57.358 58.000 -0.423 0.000 1.203 212 F CB 0.182 38.685 39.000 -0.828 0.000 1.436 212 F HN -0.323 nan 8.300 nan 0.000 0.541 213 C N 4.104 123.571 119.300 0.278 0.000 2.454 213 C HA 0.639 5.099 4.460 0.000 0.000 0.336 213 C C -0.761 174.411 174.990 0.304 0.000 1.189 213 C CA -0.479 58.675 59.018 0.227 0.000 1.877 213 C CB 1.227 28.982 27.740 0.025 0.000 2.348 213 C HN 0.889 nan 8.230 nan 0.000 0.508 214 W N 1.686 123.006 121.300 0.034 0.000 3.005 214 W HA 0.657 5.317 4.660 -0.000 0.000 0.343 214 W C -1.705 174.863 176.519 0.082 0.000 1.243 214 W CA -0.764 56.598 57.345 0.029 0.000 1.186 214 W CB 0.708 30.250 29.460 0.137 0.000 1.453 214 W HN 0.717 nan 8.180 nan 0.000 0.575 215 D N -0.621 119.943 120.400 0.273 0.000 2.812 215 D HA 0.446 5.086 4.640 0.000 0.000 0.318 215 D C -0.726 175.758 176.300 0.307 0.000 1.234 215 D CA -0.437 53.622 54.000 0.099 0.000 0.989 215 D CB 1.159 42.034 40.800 0.124 0.000 1.442 215 D HN 0.289 nan 8.370 nan 0.000 0.537 216 T N -2.188 112.482 114.554 0.193 0.000 3.390 216 T HA 0.445 4.796 4.350 0.000 0.000 0.351 216 T C -1.903 172.893 174.700 0.160 0.000 1.759 216 T CA -0.936 61.307 62.100 0.239 0.000 1.561 216 T CB 0.768 69.773 68.868 0.228 0.000 1.011 216 T HN 0.293 nan 8.240 nan 0.000 0.689 217 P HA 0.322 nan 4.420 nan 0.000 0.251 217 P C 0.525 177.884 177.300 0.099 0.000 1.223 217 P CA -0.129 63.033 63.100 0.104 0.000 0.796 217 P CB 0.105 31.858 31.700 0.088 0.000 1.068 218 A N 1.185 124.089 122.820 0.140 0.000 2.388 218 A HA 0.433 4.753 4.320 0.000 0.000 0.257 218 A C 0.794 178.448 177.584 0.116 0.000 1.095 218 A CA -0.189 51.935 52.037 0.145 0.000 0.791 218 A CB 0.018 19.186 19.000 0.280 0.000 1.029 218 A HN 0.305 nan 8.150 nan 0.000 0.489 219 S N 1.869 117.618 115.700 0.081 0.000 2.573 219 S HA 0.085 4.555 4.470 0.000 0.000 0.277 219 S C 1.310 175.937 174.600 0.045 0.000 1.346 219 S CA 0.312 58.542 58.200 0.051 0.000 1.034 219 S CB 0.587 63.805 63.200 0.031 0.000 0.879 219 S HN 0.924 nan 8.310 nan 0.000 0.528 220 R N 1.175 121.687 120.500 0.020 0.000 2.091 220 R HA -0.171 4.169 4.340 0.000 0.000 0.238 220 R C 0.924 177.209 176.300 -0.025 0.000 1.136 220 R CA 2.081 58.179 56.100 -0.004 0.000 0.959 220 R CB -0.904 29.389 30.300 -0.012 0.000 0.856 220 R HN 0.736 nan 8.270 nan 0.000 0.437 221 D N 0.894 121.282 120.400 -0.021 0.000 2.133 221 D HA -0.170 4.470 4.640 0.000 0.000 0.195 221 D C 1.479 177.752 176.300 -0.046 0.000 0.997 221 D CA 1.507 55.486 54.000 -0.037 0.000 0.840 221 D CB -0.369 40.416 40.800 -0.025 0.000 0.947 221 D HN 0.331 nan 8.370 nan 0.000 0.452 222 D N -0.409 119.988 120.400 -0.005 0.000 2.123 222 D HA -0.069 4.571 4.640 0.000 0.000 0.200 222 D C 2.324 178.639 176.300 0.024 0.000 0.976 222 D CA 0.345 54.360 54.000 0.025 0.000 0.831 222 D CB -0.129 40.723 40.800 0.087 0.000 0.974 222 D HN 0.059 nan 8.370 nan 0.000 0.469 223 V N 1.501 121.423 119.914 0.015 0.000 2.255 223 V HA -0.246 3.874 4.120 0.000 0.000 0.247 223 V C 2.276 178.223 176.094 -0.244 0.000 1.051 223 V CA 1.773 63.985 62.300 -0.148 0.000 1.018 223 V CB -0.522 31.228 31.823 -0.122 0.000 0.641 223 V HN 0.197 nan 8.190 nan 0.000 0.445 224 E N -0.195 119.900 120.200 -0.176 0.000 2.110 224 E HA -0.286 4.064 4.350 0.000 0.000 0.193 224 E C 2.242 178.684 176.600 -0.262 0.000 0.988 224 E CA 1.417 57.701 56.400 -0.194 0.000 0.804 224 E CB -0.166 29.453 29.700 -0.135 0.000 0.745 224 E HN 0.725 nan 8.360 nan 0.000 0.458 225 E N 0.756 120.791 120.200 -0.275 0.000 2.058 225 E HA -0.239 4.111 4.350 0.000 0.000 0.194 225 E C 2.035 178.114 176.600 -0.868 0.000 0.997 225 E CA 1.175 57.304 56.400 -0.451 0.000 0.801 225 E CB -0.075 29.428 29.700 -0.328 0.000 0.746 225 E HN 0.243 nan 8.360 nan 0.000 0.450 226 A N 1.121 123.573 122.820 -0.614 0.000 1.877 226 A HA -0.175 4.145 4.320 0.000 0.000 0.216 226 A C 2.222 179.548 177.584 -0.431 0.000 1.186 226 A CA 1.583 53.301 52.037 -0.532 0.000 0.620 226 A CB -0.553 18.326 19.000 -0.201 0.000 0.822 226 A HN 0.219 nan 8.150 nan 0.000 0.443 227 R N -0.687 119.581 120.500 -0.387 0.000 2.120 227 R HA -0.105 4.235 4.340 0.000 0.000 0.234 227 R C 2.395 178.569 176.300 -0.210 0.000 1.123 227 R CA 1.422 57.357 56.100 -0.275 0.000 0.975 227 R CB -0.220 29.924 30.300 -0.259 0.000 0.866 227 R HN 0.572 nan 8.270 nan 0.000 0.446 228 R N -0.578 119.763 120.500 -0.265 0.000 2.096 228 R HA -0.162 4.179 4.340 0.000 0.000 0.235 228 R C 1.719 177.984 176.300 -0.059 0.000 1.127 228 R CA 1.707 57.702 56.100 -0.176 0.000 0.968 228 R CB -0.282 29.884 30.300 -0.223 0.000 0.861 228 R HN 0.389 nan 8.270 nan 0.000 0.440 229 Y N 0.350 120.582 120.300 -0.114 0.000 2.145 229 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 229 Y C 2.288 178.125 175.900 -0.106 0.000 1.145 229 Y CA 0.668 58.693 58.100 -0.125 0.000 1.148 229 Y CB -0.103 38.272 38.460 -0.141 0.000 0.981 229 Y HN 0.063 nan 8.280 nan 0.000 0.507 230 L N -0.351 120.910 121.223 0.062 0.000 2.056 230 L HA -0.189 4.151 4.340 0.000 0.000 0.207 230 L C 2.588 179.445 176.870 -0.021 0.000 1.078 230 L CA 1.076 55.917 54.840 0.002 0.000 0.749 230 L CB -0.558 41.482 42.059 -0.031 0.000 0.901 230 L HN 0.162 nan 8.230 nan 0.000 0.433 231 R N -0.049 120.427 120.500 -0.039 0.000 2.096 231 R HA -0.239 4.101 4.340 0.000 0.000 0.240 231 R C 2.446 178.732 176.300 -0.024 0.000 1.139 231 R CA 1.887 57.963 56.100 -0.039 0.000 0.952 231 R CB -0.387 29.880 30.300 -0.054 0.000 0.854 231 R HN 0.308 nan 8.270 nan 0.000 0.436 232 R N 0.465 120.958 120.500 -0.012 0.000 2.073 232 R HA -0.136 4.204 4.340 0.000 0.000 0.234 232 R C 2.223 178.513 176.300 -0.017 0.000 1.134 232 R CA 1.598 57.692 56.100 -0.010 0.000 0.952 232 R CB -0.342 29.958 30.300 -0.000 0.000 0.850 232 R HN 0.228 nan 8.270 nan 0.000 0.433 233 A N 0.753 123.562 122.820 -0.019 0.000 1.903 233 A HA -0.220 4.100 4.320 0.000 0.000 0.219 233 A C 2.337 179.911 177.584 -0.018 0.000 1.191 233 A CA 2.148 54.170 52.037 -0.025 0.000 0.638 233 A CB -0.921 18.064 19.000 -0.025 0.000 0.823 233 A HN 0.594 nan 8.150 nan 0.000 0.451 234 A N -1.190 121.620 122.820 -0.016 0.000 2.067 234 A HA 0.115 4.436 4.320 0.000 0.000 0.217 234 A C 1.074 178.651 177.584 -0.011 0.000 1.156 234 A CA 0.396 52.424 52.037 -0.014 0.000 0.683 234 A CB -0.129 18.859 19.000 -0.019 0.000 0.808 234 A HN 0.603 nan 8.150 nan 0.000 0.455 235 E N 0.517 120.710 120.200 -0.012 0.000 2.283 235 E HA 0.228 4.579 4.350 0.000 0.000 0.278 235 E C -0.506 176.093 176.600 -0.003 0.000 1.027 235 E CA -0.420 55.975 56.400 -0.009 0.000 0.843 235 E CB 0.657 30.351 29.700 -0.011 0.000 1.062 235 E HN 0.240 nan 8.360 nan 0.000 0.401 236 K N 4.340 124.740 120.400 0.001 0.000 2.379 236 K HA 0.146 4.466 4.320 0.000 0.000 0.284 236 K C -2.244 174.362 176.600 0.010 0.000 1.044 236 K CA -1.518 54.774 56.287 0.008 0.000 0.974 236 K CB 0.465 32.971 32.500 0.010 0.000 0.962 236 K HN 0.222 nan 8.250 nan 0.000 0.474 237 P HA 0.001 nan 4.420 nan 0.000 0.268 237 P C -1.343 175.966 177.300 0.016 0.000 1.204 237 P CA -0.211 62.899 63.100 0.017 0.000 0.768 237 P CB 0.974 32.691 31.700 0.028 0.000 0.842 238 A N 4.591 127.416 122.820 0.008 0.000 2.376 238 A HA 0.372 4.693 4.320 0.000 0.000 0.298 238 A C 0.279 177.862 177.584 -0.001 0.000 1.271 238 A CA -0.358 51.681 52.037 0.003 0.000 0.926 238 A CB -0.607 18.391 19.000 -0.002 0.000 1.141 238 A HN 0.721 nan 8.150 nan 0.000 0.539 239 K N 2.854 123.252 120.400 -0.002 0.000 6.865 239 K HA -0.137 4.183 4.320 0.000 0.000 0.761 239 K C -1.437 175.156 176.600 -0.012 0.000 2.274 239 K CA 0.377 56.652 56.287 -0.020 0.000 1.700 239 K CB -1.903 30.574 32.500 -0.039 0.000 1.937 239 K HN 0.503 nan 8.250 nan 0.000 0.307 240 L N 3.742 124.961 121.223 -0.006 0.000 2.464 240 L HA 0.105 4.446 4.340 0.000 0.000 0.264 240 L C 2.024 178.878 176.870 -0.026 0.000 1.199 240 L CA -0.616 54.252 54.840 0.047 0.000 0.818 240 L CB 0.210 42.404 42.059 0.225 0.000 1.102 240 L HN 0.625 nan 8.230 nan 0.000 0.473 241 L N 0.758 122.011 121.223 0.050 0.000 2.509 241 L HA -0.127 4.214 4.340 0.000 0.000 0.222 241 L C 1.948 178.845 176.870 0.046 0.000 1.123 241 L CA 0.374 55.230 54.840 0.026 0.000 0.856 241 L CB -0.252 41.841 42.059 0.056 0.000 0.985 241 L HN 0.694 nan 8.230 nan 0.000 0.456 242 Y N -0.284 120.041 120.300 0.042 0.000 2.439 242 Y HA -0.088 4.463 4.550 0.000 0.000 0.292 242 Y C 1.979 177.900 175.900 0.036 0.000 1.130 242 Y CA 0.630 58.760 58.100 0.050 0.000 1.254 242 Y CB -0.599 37.898 38.460 0.061 0.000 1.000 242 Y HN 0.207 nan 8.280 nan 0.000 0.554 243 E N 0.667 120.376 120.200 -0.819 0.000 2.077 243 E HA -0.105 4.245 4.350 0.000 0.000 0.193 243 E C 0.161 176.603 176.600 -0.263 0.000 0.989 243 E CA 1.130 57.131 56.400 -0.665 0.000 0.800 243 E CB -0.217 29.177 29.700 -0.510 0.000 0.746 243 E HN 0.611 nan 8.360 nan 0.000 0.452 244 E N 0.000 120.096 120.200 -0.173 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.344 56.400 -0.092 0.000 0.976 244 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440