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 2o1z_1_A DATA FIRST_RESID 17 DATA SEQUENCE KKFSDLQKSK EANEKILSKE TDRFTLYPIL YPDVWDFYKK AEASFWTAEE DATA SEQUENCE IDLSSDLKDF EKLNDNEKHF IKHVLAFFAA SXXXXXXXLA SKFLRQVKIT DATA SEQUENCE EAKKFYAFQI AVENIHSETY SLLIDNYIKD EKERMNLFHA IENIPAVKNK DATA SEQUENCE ALWAAKWIND TNSFAERIVA NACVEGILFS GSFCAIFWFK KQNKLHGLTF DATA SEQUENCE SNELISRDEG LHTDFNCLIY SLLENKLPEE VVQNIVKEAV EVERSFIcES DATA SEQUENCE LPcDLIGMNS RLMSQYIEFV ADRLLECLGS PKIFHAKNPF NWMDL 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.603 176.600 0.006 0.000 0.988 17 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 17 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 18 K N -0.424 119.982 120.400 0.010 0.000 2.057 18 K HA 0.326 4.700 4.320 0.091 0.000 0.206 18 K C 2.458 179.072 176.600 0.024 0.000 1.050 18 K CA 2.193 58.488 56.287 0.014 0.000 0.935 18 K CB -1.606 30.902 32.500 0.012 0.000 0.715 18 K HN 1.379 nan 8.250 nan 0.000 0.439 19 F N 0.894 120.864 119.950 0.034 0.000 2.502 19 F HA 0.108 4.689 4.527 0.091 0.000 0.298 19 F C 2.694 178.528 175.800 0.057 0.000 1.111 19 F CA 1.953 59.980 58.000 0.046 0.000 1.445 19 F CB -0.833 38.201 39.000 0.056 0.000 1.081 19 F HN 0.441 nan 8.300 nan 0.000 0.558 20 S N -1.068 114.665 115.700 0.054 0.000 2.421 20 S HA -0.091 4.433 4.470 0.091 0.000 0.224 20 S C 1.597 176.224 174.600 0.045 0.000 1.035 20 S CA 1.089 59.326 58.200 0.061 0.000 0.953 20 S CB -0.651 62.582 63.200 0.055 0.000 0.810 20 S HN 0.562 nan 8.310 nan 0.000 0.497 21 D N 1.360 121.778 120.400 0.030 0.000 2.183 21 D HA 0.040 4.734 4.640 0.091 0.000 0.203 21 D C 1.827 178.142 176.300 0.025 0.000 0.969 21 D CA 0.694 54.708 54.000 0.022 0.000 0.842 21 D CB -0.119 40.688 40.800 0.012 0.000 0.957 21 D HN 0.395 nan 8.370 nan 0.000 0.484 22 L N 0.422 121.661 121.223 0.028 0.000 2.217 22 L HA -0.137 4.258 4.340 0.091 0.000 0.211 22 L C 2.443 179.333 176.870 0.033 0.000 1.107 22 L CA 0.614 55.469 54.840 0.026 0.000 0.783 22 L CB -0.074 42.000 42.059 0.025 0.000 0.919 22 L HN -0.078 nan 8.230 nan 0.000 0.442 23 Q N 0.576 120.404 119.800 0.046 0.000 2.083 23 Q HA -0.171 4.223 4.340 0.091 0.000 0.198 23 Q C 2.123 178.159 176.000 0.061 0.000 0.969 23 Q CA 1.652 57.491 55.803 0.059 0.000 0.838 23 Q CB 0.055 28.841 28.738 0.080 0.000 0.900 23 Q HN 0.230 nan 8.270 nan 0.000 0.436 24 K N -0.628 119.807 120.400 0.057 0.000 2.057 24 K HA -0.038 4.336 4.320 0.091 0.000 0.206 24 K C 2.224 178.845 176.600 0.035 0.000 1.050 24 K CA 1.279 57.598 56.287 0.053 0.000 0.935 24 K CB -0.327 32.200 32.500 0.045 0.000 0.715 24 K HN 0.324 nan 8.250 nan 0.000 0.439 25 S N 1.149 116.865 115.700 0.027 0.000 2.500 25 S HA -0.131 4.393 4.470 0.091 0.000 0.239 25 S C 1.741 176.350 174.600 0.015 0.000 0.989 25 S CA 1.224 59.434 58.200 0.017 0.000 0.951 25 S CB -0.092 63.116 63.200 0.014 0.000 0.759 25 S HN 0.176 nan 8.310 nan 0.000 0.523 26 K N -0.239 120.173 120.400 0.021 0.000 2.348 26 K HA 0.106 4.481 4.320 0.091 0.000 0.194 26 K C 0.983 177.591 176.600 0.014 0.000 1.052 26 K CA 0.306 56.602 56.287 0.016 0.000 1.004 26 K CB 0.290 32.801 32.500 0.020 0.000 0.873 26 K HN 0.443 nan 8.250 nan 0.000 0.523 27 E N 0.739 120.953 120.200 0.023 0.000 2.489 27 E HA 0.038 4.443 4.350 0.091 0.000 0.193 27 E C 1.454 178.049 176.600 -0.007 0.000 1.057 27 E CA 0.009 56.418 56.400 0.016 0.000 0.866 27 E CB 0.258 29.987 29.700 0.049 0.000 0.916 27 E HN 0.233 nan 8.360 nan 0.000 0.500 28 A N 1.790 124.608 122.820 -0.003 0.000 1.929 28 A HA -0.329 4.046 4.320 0.091 0.000 0.221 28 A C 1.929 179.500 177.584 -0.021 0.000 1.211 28 A CA 2.377 54.408 52.037 -0.011 0.000 0.657 28 A CB -1.017 17.980 19.000 -0.006 0.000 0.827 28 A HN 0.426 nan 8.150 nan 0.000 0.462 29 N N 0.146 118.835 118.700 -0.019 0.000 2.553 29 N HA 0.361 5.155 4.740 0.091 0.000 0.298 29 N C -0.307 175.189 175.510 -0.024 0.000 1.596 29 N CA -0.247 52.791 53.050 -0.021 0.000 0.910 29 N CB 0.167 38.646 38.487 -0.013 0.000 1.336 29 N HN 0.467 nan 8.380 nan 0.000 0.497 30 E N 0.624 120.802 120.200 -0.037 0.000 2.384 30 E HA 0.035 4.440 4.350 0.091 0.000 0.266 30 E C 0.757 177.332 176.600 -0.042 0.000 1.012 30 E CA -0.243 56.132 56.400 -0.042 0.000 0.901 30 E CB 1.323 30.981 29.700 -0.069 0.000 0.967 30 E HN 0.381 nan 8.360 nan 0.000 0.435 31 K N 2.251 122.644 120.400 -0.012 0.000 2.034 31 K HA -0.177 4.198 4.320 0.091 0.000 0.214 31 K C 2.029 178.629 176.600 -0.000 0.000 1.051 31 K CA 1.877 58.175 56.287 0.019 0.000 0.931 31 K CB -0.844 31.699 32.500 0.072 0.000 0.715 31 K HN 0.725 nan 8.250 nan 0.000 0.446 32 I N -2.222 118.324 120.570 -0.039 0.000 3.428 32 I HA 0.146 4.370 4.170 0.091 0.000 0.286 32 I C 1.458 177.473 176.117 -0.170 0.000 1.287 32 I CA 1.213 62.450 61.300 -0.104 0.000 1.396 32 I CB -0.141 37.785 38.000 -0.123 0.000 1.062 32 I HN 0.016 nan 8.210 nan 0.000 0.471 33 L N 0.599 121.709 121.223 -0.190 0.000 2.667 33 L HA 0.334 4.728 4.340 0.091 0.000 0.232 33 L C 0.177 176.974 176.870 -0.122 0.000 1.138 33 L CA -0.066 54.638 54.840 -0.226 0.000 0.921 33 L CB 0.038 41.912 42.059 -0.308 0.000 1.180 33 L HN 0.112 nan 8.230 nan 0.000 0.487 34 S N 0.733 116.387 115.700 -0.077 0.000 2.454 34 S HA 0.487 5.012 4.470 0.091 0.000 0.306 34 S C 0.375 174.958 174.600 -0.028 0.000 1.100 34 S CA -0.703 57.471 58.200 -0.043 0.000 1.087 34 S CB 1.573 64.757 63.200 -0.026 0.000 1.019 34 S HN 0.252 nan 8.310 nan 0.000 0.480 35 K N 2.541 122.927 120.400 -0.023 0.000 2.530 35 K HA -0.005 4.369 4.320 0.091 0.000 0.280 35 K C 0.081 176.679 176.600 -0.003 0.000 1.004 35 K CA 0.443 56.722 56.287 -0.013 0.000 1.071 35 K CB -0.463 32.029 32.500 -0.012 0.000 0.876 35 K HN 0.754 nan 8.250 nan 0.000 0.487 36 E N 2.778 122.980 120.200 0.003 0.000 1.944 36 E HA 0.147 4.551 4.350 0.091 0.000 0.272 36 E C 1.284 177.886 176.600 0.004 0.000 1.195 36 E CA 0.449 56.856 56.400 0.012 0.000 0.926 36 E CB 0.098 29.810 29.700 0.019 0.000 1.051 36 E HN 0.856 nan 8.360 nan 0.000 0.404 37 T N 0.848 115.403 114.554 0.002 0.000 2.939 37 T HA -0.091 4.313 4.350 0.091 0.000 0.254 37 T C 1.623 176.322 174.700 -0.002 0.000 1.041 37 T CA 1.234 63.333 62.100 -0.001 0.000 1.142 37 T CB -0.224 68.643 68.868 -0.003 0.000 0.874 37 T HN 0.450 nan 8.240 nan 0.000 0.452 38 D N 0.542 120.942 120.400 -0.001 0.000 2.434 38 D HA 0.447 5.141 4.640 0.091 0.000 0.232 38 D C 0.691 176.988 176.300 -0.004 0.000 1.166 38 D CA -0.381 53.617 54.000 -0.003 0.000 0.830 38 D CB -0.178 40.619 40.800 -0.004 0.000 0.960 38 D HN 0.560 nan 8.370 nan 0.000 0.497 39 R N -2.104 118.393 120.500 -0.004 0.000 2.686 39 R HA 0.670 5.064 4.340 0.091 0.000 0.286 39 R C -0.249 176.045 176.300 -0.010 0.000 0.969 39 R CA -0.416 55.679 56.100 -0.008 0.000 0.898 39 R CB 1.609 31.905 30.300 -0.007 0.000 1.183 39 R HN 0.219 nan 8.270 nan 0.000 0.456 40 F N 0.615 120.558 119.950 -0.013 0.000 2.912 40 F HA 0.274 4.855 4.527 0.091 0.000 0.357 40 F C 0.224 176.017 175.800 -0.011 0.000 1.003 40 F CA 0.244 58.238 58.000 -0.009 0.000 1.132 40 F CB 1.425 40.423 39.000 -0.004 0.000 1.055 40 F HN 0.511 nan 8.300 nan 0.000 0.572 41 T N -0.603 113.939 114.554 -0.019 0.000 2.868 41 T HA 0.477 4.881 4.350 0.091 0.000 0.306 41 T C 0.490 175.145 174.700 -0.074 0.000 1.224 41 T CA 0.362 62.449 62.100 -0.022 0.000 1.012 41 T CB 1.441 70.317 68.868 0.014 0.000 1.221 41 T HN 0.579 nan 8.240 nan 0.000 0.499 42 L N 3.075 124.221 121.223 -0.129 0.000 2.083 42 L HA 0.278 4.673 4.340 0.091 0.000 0.209 42 L C -0.100 176.488 176.870 -0.470 0.000 1.083 42 L CA 1.644 56.282 54.840 -0.337 0.000 0.752 42 L CB -0.381 41.398 42.059 -0.466 0.000 0.899 42 L HN 0.663 nan 8.230 nan 0.000 0.433 43 Y N 1.211 121.424 120.300 -0.145 0.000 2.308 43 Y HA 0.427 5.031 4.550 0.091 0.000 0.329 43 Y C -1.753 174.096 175.900 -0.084 0.000 1.111 43 Y CA -2.589 55.435 58.100 -0.126 0.000 1.179 43 Y CB 0.091 38.497 38.460 -0.090 0.000 1.201 43 Y HN 0.116 nan 8.280 nan 0.000 0.483 44 P HA 0.150 nan 4.420 nan 0.000 0.277 44 P C -0.566 176.680 177.300 -0.089 0.000 1.240 44 P CA -0.327 62.820 63.100 0.078 0.000 0.798 44 P CB 1.163 32.886 31.700 0.039 0.000 0.979 45 I N 2.984 123.468 120.570 -0.143 0.000 2.598 45 I HA -0.010 4.215 4.170 0.091 0.000 0.284 45 I C 1.759 177.793 176.117 -0.139 0.000 1.140 45 I CA 0.208 61.337 61.300 -0.286 0.000 1.420 45 I CB 0.042 37.834 38.000 -0.347 0.000 1.387 45 I HN 0.366 nan 8.210 nan 0.000 0.553 46 L N 6.786 127.940 121.223 -0.115 0.000 2.477 46 L HA 0.028 4.422 4.340 0.091 0.000 0.220 46 L C -0.131 176.532 176.870 -0.345 0.000 1.106 46 L CA 0.587 55.320 54.840 -0.179 0.000 0.851 46 L CB -0.120 41.851 42.059 -0.147 0.000 0.994 46 L HN 0.518 nan 8.230 nan 0.000 0.462 47 Y N -0.892 119.398 120.300 -0.015 0.000 2.592 47 Y HA 0.275 4.880 4.550 0.091 0.000 0.354 47 Y C -1.882 174.094 175.900 0.128 0.000 1.063 47 Y CA -1.608 56.524 58.100 0.053 0.000 1.205 47 Y CB 0.687 39.188 38.460 0.067 0.000 1.106 47 Y HN -0.091 nan 8.280 nan 0.000 0.649 48 P HA -0.092 nan 4.420 nan 0.000 0.223 48 P C 0.726 178.202 177.300 0.295 0.000 1.151 48 P CA 1.447 64.695 63.100 0.246 0.000 0.787 48 P CB 0.570 32.359 31.700 0.148 0.000 0.788 49 D N -1.014 119.544 120.400 0.263 0.000 2.162 49 D HA -0.053 4.641 4.640 0.091 0.000 0.205 49 D C 2.067 178.603 176.300 0.394 0.000 0.964 49 D CA 0.825 54.980 54.000 0.258 0.000 0.847 49 D CB -0.720 40.208 40.800 0.213 0.000 0.988 49 D HN -0.042 nan 8.370 nan 0.000 0.480 50 V N 1.046 121.200 119.914 0.400 0.000 2.332 50 V HA -0.236 3.938 4.120 0.091 0.000 0.248 50 V C 2.240 178.681 176.094 0.578 0.000 1.055 50 V CA 1.486 64.061 62.300 0.460 0.000 1.038 50 V CB -0.632 31.377 31.823 0.310 0.000 0.651 50 V HN 0.388 nan 8.190 nan 0.000 0.450 51 W N 1.145 122.609 121.300 0.274 0.000 2.333 51 W HA -0.235 4.480 4.660 0.091 0.000 0.316 51 W C 2.338 179.014 176.519 0.261 0.000 1.215 51 W CA 1.781 59.273 57.345 0.245 0.000 1.278 51 W CB -0.157 29.397 29.460 0.156 0.000 1.154 51 W HN 0.340 nan 8.180 nan 0.000 0.486 52 D N -0.018 120.531 120.400 0.249 0.000 2.149 52 D HA -0.229 4.465 4.640 0.091 0.000 0.194 52 D C 1.826 178.098 176.300 -0.046 0.000 1.001 52 D CA 1.773 55.781 54.000 0.013 0.000 0.849 52 D CB -1.071 39.719 40.800 -0.017 0.000 0.939 52 D HN 0.157 nan 8.370 nan 0.000 0.449 53 F N -0.279 119.752 119.950 0.134 0.000 2.102 53 F HA -0.224 4.357 4.527 0.091 0.000 0.298 53 F C 2.357 178.292 175.800 0.225 0.000 1.105 53 F CA 1.004 59.120 58.000 0.193 0.000 1.239 53 F CB -0.463 38.659 39.000 0.203 0.000 0.991 53 F HN -0.018 nan 8.300 nan 0.000 0.474 54 Y N 1.267 121.723 120.300 0.260 0.000 2.165 54 Y HA -0.241 4.364 4.550 0.091 0.000 0.286 54 Y C 2.240 177.911 175.900 -0.381 0.000 1.155 54 Y CA 1.613 59.685 58.100 -0.047 0.000 1.164 54 Y CB -0.323 38.015 38.460 -0.202 0.000 0.978 54 Y HN -0.181 nan 8.280 nan 0.000 0.513 55 K N 0.382 120.417 120.400 -0.608 0.000 2.103 55 K HA -0.114 4.261 4.320 0.091 0.000 0.204 55 K C 2.458 178.805 176.600 -0.421 0.000 1.052 55 K CA 1.516 57.429 56.287 -0.623 0.000 0.945 55 K CB -0.531 31.681 32.500 -0.480 0.000 0.722 55 K HN 0.415 nan 8.250 nan 0.000 0.443 56 K N 1.355 121.603 120.400 -0.255 0.000 2.026 56 K HA -0.018 4.356 4.320 0.091 0.000 0.208 56 K C 2.317 178.842 176.600 -0.124 0.000 1.048 56 K CA 1.610 57.813 56.287 -0.140 0.000 0.929 56 K CB -1.164 31.293 32.500 -0.071 0.000 0.713 56 K HN 0.234 nan 8.250 nan 0.000 0.439 57 A N 1.690 124.430 122.820 -0.134 0.000 1.869 57 A HA -0.303 4.071 4.320 0.091 0.000 0.218 57 A C 2.304 179.692 177.584 -0.326 0.000 1.203 57 A CA 2.626 54.569 52.037 -0.157 0.000 0.638 57 A CB -0.730 18.084 19.000 -0.310 0.000 0.831 57 A HN 0.815 nan 8.150 nan 0.000 0.450 58 E N 0.001 119.653 120.200 -0.913 0.000 2.118 58 E HA -0.114 4.290 4.350 0.091 0.000 0.195 58 E C 1.888 178.321 176.600 -0.279 0.000 0.992 58 E CA 1.298 57.141 56.400 -0.928 0.000 0.804 58 E CB -0.356 28.572 29.700 -1.288 0.000 0.741 58 E HN 0.505 nan 8.360 nan 0.000 0.458 59 A N 0.433 123.117 122.820 -0.226 0.000 2.172 59 A HA -0.011 4.364 4.320 0.091 0.000 0.216 59 A C 2.094 179.709 177.584 0.051 0.000 1.154 59 A CA 1.147 53.144 52.037 -0.066 0.000 0.701 59 A CB -0.145 18.805 19.000 -0.083 0.000 0.789 59 A HN 0.257 nan 8.150 nan 0.000 0.465 60 S N -1.118 114.637 115.700 0.091 0.000 2.575 60 S HA 0.200 4.724 4.470 0.091 0.000 0.215 60 S C 0.238 175.033 174.600 0.324 0.000 0.966 60 S CA -0.668 57.645 58.200 0.188 0.000 0.911 60 S CB -0.413 62.894 63.200 0.178 0.000 0.780 60 S HN 0.550 nan 8.310 nan 0.000 0.514 61 F N 4.629 124.683 119.950 0.173 0.000 2.623 61 F HA 0.189 4.771 4.527 0.092 0.000 0.383 61 F C 0.109 176.029 175.800 0.200 0.000 1.077 61 F CA -0.094 58.000 58.000 0.157 0.000 1.268 61 F CB 0.275 39.374 39.000 0.164 0.000 1.053 61 F HN 0.258 nan 8.300 nan 0.000 0.571 62 W N 5.351 126.219 121.300 -0.719 0.000 3.118 62 W HA 0.587 5.301 4.660 0.089 0.000 0.328 62 W C -1.744 174.320 176.519 -0.757 0.000 1.239 62 W CA -0.598 56.419 57.345 -0.547 0.000 1.176 62 W CB 0.711 30.037 29.460 -0.222 0.000 1.433 62 W HN 0.721 nan 8.180 nan 0.000 0.562 63 T N -2.034 112.355 114.554 -0.275 0.000 2.916 63 T HA 0.571 4.975 4.350 0.091 0.000 0.292 63 T C 0.730 175.467 174.700 0.062 0.000 1.064 63 T CA 0.002 61.889 62.100 -0.355 0.000 1.011 63 T CB 1.785 70.506 68.868 -0.244 0.000 1.152 63 T HN 0.874 nan 8.240 nan 0.000 0.510 64 A N 0.351 123.156 122.820 -0.025 0.000 2.178 64 A HA 0.012 4.387 4.320 0.091 0.000 0.218 64 A C 1.953 179.592 177.584 0.092 0.000 1.157 64 A CA 0.886 52.995 52.037 0.120 0.000 0.689 64 A CB -0.834 18.176 19.000 0.017 0.000 0.787 64 A HN 0.825 nan 8.150 nan 0.000 0.465 65 E N 0.380 120.613 120.200 0.056 0.000 2.333 65 E HA -0.142 4.262 4.350 0.091 0.000 0.198 65 E C 1.205 177.840 176.600 0.057 0.000 1.007 65 E CA 0.950 57.377 56.400 0.045 0.000 0.845 65 E CB -0.164 29.556 29.700 0.034 0.000 0.766 65 E HN 0.814 nan 8.360 nan 0.000 0.507 66 E N -0.175 120.083 120.200 0.097 0.000 2.479 66 E HA 0.057 4.461 4.350 0.091 0.000 0.193 66 E C 0.146 176.770 176.600 0.040 0.000 1.049 66 E CA -0.095 56.349 56.400 0.074 0.000 0.870 66 E CB 0.630 30.404 29.700 0.124 0.000 0.944 66 E HN 0.042 nan 8.360 nan 0.000 0.492 67 I N 1.933 122.539 120.570 0.061 0.000 2.331 67 I HA 0.201 4.425 4.170 0.091 0.000 0.292 67 I C -0.073 176.059 176.117 0.025 0.000 0.998 67 I CA -0.433 60.890 61.300 0.038 0.000 1.267 67 I CB 0.939 38.971 38.000 0.053 0.000 1.386 67 I HN -0.066 nan 8.210 nan 0.000 0.476 68 D N 6.663 127.072 120.400 0.016 0.000 2.498 68 D HA 0.376 5.071 4.640 0.091 0.000 0.247 68 D C -0.051 176.270 176.300 0.034 0.000 1.070 68 D CA -0.407 53.602 54.000 0.014 0.000 0.842 68 D CB 2.265 43.058 40.800 -0.011 0.000 1.361 68 D HN 0.412 nan 8.370 nan 0.000 0.484 69 L N 2.655 123.896 121.223 0.030 0.000 2.857 69 L HA 0.188 4.583 4.340 0.091 0.000 0.249 69 L C 2.427 179.294 176.870 -0.005 0.000 1.172 69 L CA 0.007 54.868 54.840 0.036 0.000 0.980 69 L CB 0.076 42.170 42.059 0.058 0.000 1.299 69 L HN 0.445 nan 8.230 nan 0.000 0.535 70 S N 1.145 116.839 115.700 -0.010 0.000 2.356 70 S HA -0.212 4.312 4.470 0.091 0.000 0.223 70 S C 2.340 176.925 174.600 -0.025 0.000 1.032 70 S CA 2.215 60.401 58.200 -0.023 0.000 1.005 70 S CB -0.402 62.784 63.200 -0.023 0.000 0.867 70 S HN 0.462 nan 8.310 nan 0.000 0.449 71 S N 1.379 117.069 115.700 -0.017 0.000 2.383 71 S HA -0.130 4.395 4.470 0.091 0.000 0.229 71 S C 1.744 176.346 174.600 0.003 0.000 1.030 71 S CA 1.927 60.120 58.200 -0.010 0.000 1.002 71 S CB -0.644 62.547 63.200 -0.014 0.000 0.829 71 S HN 0.555 nan 8.310 nan 0.000 0.467 72 D N 0.896 121.300 120.400 0.007 0.000 2.123 72 D HA 0.007 4.702 4.640 0.091 0.000 0.196 72 D C 2.278 178.525 176.300 -0.089 0.000 0.992 72 D CA 1.553 55.548 54.000 -0.008 0.000 0.833 72 D CB -0.492 40.308 40.800 0.000 0.000 0.954 72 D HN 0.454 nan 8.370 nan 0.000 0.455 73 L N 0.510 121.660 121.223 -0.122 0.000 2.156 73 L HA 0.013 4.408 4.340 0.091 0.000 0.208 73 L C 2.314 179.173 176.870 -0.018 0.000 1.095 73 L CA 1.838 56.603 54.840 -0.126 0.000 0.770 73 L CB -1.388 40.601 42.059 -0.116 0.000 0.914 73 L HN 0.010 nan 8.230 nan 0.000 0.439 74 K N -0.773 119.620 120.400 -0.012 0.000 2.002 74 K HA -0.233 4.142 4.320 0.091 0.000 0.209 74 K C 2.104 178.717 176.600 0.021 0.000 1.048 74 K CA 1.716 58.005 56.287 0.004 0.000 0.930 74 K CB -0.288 32.210 32.500 -0.004 0.000 0.714 74 K HN 0.629 nan 8.250 nan 0.000 0.438 75 D N 0.343 120.763 120.400 0.034 0.000 2.106 75 D HA -0.211 4.484 4.640 0.091 0.000 0.191 75 D C 1.674 178.026 176.300 0.087 0.000 0.997 75 D CA 1.129 55.165 54.000 0.061 0.000 0.834 75 D CB -0.456 40.395 40.800 0.084 0.000 0.956 75 D HN 0.167 nan 8.370 nan 0.000 0.448 76 F N 1.652 121.552 119.950 -0.084 0.000 2.161 76 F HA -0.228 4.346 4.527 0.078 0.000 0.300 76 F C 2.586 178.359 175.800 -0.046 0.000 1.089 76 F CA 2.287 60.232 58.000 -0.092 0.000 1.282 76 F CB -0.485 38.357 39.000 -0.265 0.000 1.010 76 F HN 0.067 nan 8.300 nan 0.000 0.485 77 E N 0.289 120.496 120.200 0.010 0.000 2.274 77 E HA -0.163 4.242 4.350 0.091 0.000 0.194 77 E C 2.022 178.577 176.600 -0.076 0.000 0.996 77 E CA 1.371 57.739 56.400 -0.054 0.000 0.840 77 E CB -0.849 28.853 29.700 0.003 0.000 0.772 77 E HN 0.553 nan 8.360 nan 0.000 0.491 78 K N -0.855 119.515 120.400 -0.049 0.000 2.296 78 K HA 0.107 4.481 4.320 0.091 0.000 0.200 78 K C 0.231 176.800 176.600 -0.052 0.000 1.048 78 K CA -0.294 55.971 56.287 -0.037 0.000 0.966 78 K CB -0.066 32.428 32.500 -0.010 0.000 0.754 78 K HN 0.211 nan 8.250 nan 0.000 0.466 79 L N 2.442 123.609 121.223 -0.093 0.000 2.467 79 L HA -0.032 4.363 4.340 0.091 0.000 0.270 79 L C 0.549 177.365 176.870 -0.089 0.000 1.205 79 L CA 0.175 54.969 54.840 -0.076 0.000 0.828 79 L CB 0.057 42.029 42.059 -0.146 0.000 1.101 79 L HN 0.253 nan 8.230 nan 0.000 0.479 80 N N 0.407 119.090 118.700 -0.028 0.000 2.347 80 N HA 0.030 4.825 4.740 0.091 0.000 0.253 80 N C 0.361 175.852 175.510 -0.032 0.000 1.274 80 N CA -0.210 52.823 53.050 -0.029 0.000 0.941 80 N CB 0.293 38.776 38.487 -0.007 0.000 1.200 80 N HN 0.456 nan 8.380 nan 0.000 0.514 81 D N -0.614 119.774 120.400 -0.019 0.000 2.144 81 D HA -0.115 4.580 4.640 0.091 0.000 0.199 81 D C 1.072 177.407 176.300 0.059 0.000 0.984 81 D CA 1.049 55.051 54.000 0.003 0.000 0.834 81 D CB -0.358 40.444 40.800 0.003 0.000 0.955 81 D HN 0.503 nan 8.370 nan 0.000 0.465 82 N N 1.037 119.764 118.700 0.045 0.000 2.104 82 N HA -0.152 4.643 4.740 0.091 0.000 0.190 82 N C 1.619 177.249 175.510 0.201 0.000 1.024 82 N CA 0.908 54.004 53.050 0.076 0.000 0.853 82 N CB -0.225 38.272 38.487 0.016 0.000 1.008 82 N HN 0.453 nan 8.380 nan 0.000 0.424 83 E N 0.658 120.967 120.200 0.181 0.000 2.107 83 E HA -0.071 4.334 4.350 0.091 0.000 0.191 83 E C 1.823 178.609 176.600 0.311 0.000 0.982 83 E CA 0.779 57.362 56.400 0.305 0.000 0.809 83 E CB 0.024 29.904 29.700 0.300 0.000 0.756 83 E HN 0.390 nan 8.360 nan 0.000 0.459 84 K N 0.195 120.670 120.400 0.126 0.000 2.026 84 K HA -0.212 4.163 4.320 0.091 0.000 0.208 84 K C 2.221 179.024 176.600 0.338 0.000 1.048 84 K CA 1.638 57.980 56.287 0.090 0.000 0.929 84 K CB -0.353 32.027 32.500 -0.201 0.000 0.713 84 K HN 0.214 nan 8.250 nan 0.000 0.439 85 H N -0.028 119.172 119.070 0.217 0.000 2.387 85 H HA -0.178 4.411 4.556 0.055 0.000 0.299 85 H C 1.920 177.452 175.328 0.340 0.000 1.099 85 H CA 1.885 58.094 56.048 0.269 0.000 1.315 85 H CB -0.133 29.722 29.762 0.155 0.000 1.380 85 H HN 0.221 nan 8.280 nan 0.000 0.513 86 F N 0.387 120.506 119.950 0.280 0.000 2.113 86 F HA -0.100 4.479 4.527 0.086 0.000 0.297 86 F C 2.142 178.045 175.800 0.171 0.000 1.103 86 F CA 1.599 59.717 58.000 0.197 0.000 1.248 86 F CB -0.334 38.801 39.000 0.226 0.000 0.999 86 F HN 0.171 nan 8.300 nan 0.000 0.475 87 I N 0.501 121.295 120.570 0.373 0.000 2.163 87 I HA -0.339 3.886 4.170 0.091 0.000 0.243 87 I C 2.259 178.421 176.117 0.076 0.000 1.085 87 I CA 1.639 63.057 61.300 0.198 0.000 1.347 87 I CB -0.479 37.681 38.000 0.266 0.000 1.044 87 I HN 0.089 nan 8.210 nan 0.000 0.408 88 K N -0.386 120.098 120.400 0.141 0.000 2.097 88 K HA -0.198 4.176 4.320 0.091 0.000 0.206 88 K C 2.084 178.584 176.600 -0.168 0.000 1.049 88 K CA 1.536 57.814 56.287 -0.016 0.000 0.933 88 K CB -0.288 32.218 32.500 0.011 0.000 0.717 88 K HN 0.376 nan 8.250 nan 0.000 0.442 89 H N -0.345 118.610 119.070 -0.192 0.000 2.395 89 H HA -0.023 4.571 4.556 0.063 0.000 0.299 89 H C 1.976 177.277 175.328 -0.044 0.000 1.070 89 H CA 0.916 56.867 56.048 -0.162 0.000 1.356 89 H CB -0.047 29.575 29.762 -0.232 0.000 1.401 89 H HN -0.107 nan 8.280 nan 0.000 0.524 90 V N 0.590 120.483 119.914 -0.035 0.000 2.295 90 V HA -0.227 3.947 4.120 0.091 0.000 0.246 90 V C 2.377 178.424 176.094 -0.078 0.000 1.049 90 V CA 1.560 63.814 62.300 -0.078 0.000 1.024 90 V CB -0.550 31.150 31.823 -0.206 0.000 0.648 90 V HN 0.355 nan 8.190 nan 0.000 0.447 91 L N -0.047 121.164 121.223 -0.020 0.000 2.042 91 L HA -0.188 4.207 4.340 0.091 0.000 0.210 91 L C 2.678 179.548 176.870 -0.001 0.000 1.076 91 L CA 1.750 56.606 54.840 0.027 0.000 0.749 91 L CB -0.744 41.272 42.059 -0.072 0.000 0.893 91 L HN 0.383 nan 8.230 nan 0.000 0.432 92 A N -0.772 122.001 122.820 -0.078 0.000 1.968 92 A HA -0.221 4.153 4.320 0.091 0.000 0.217 92 A C 2.113 179.732 177.584 0.059 0.000 1.169 92 A CA 1.026 53.007 52.037 -0.093 0.000 0.638 92 A CB -0.665 18.087 19.000 -0.414 0.000 0.812 92 A HN 0.355 nan 8.150 nan 0.000 0.446 93 F N -0.447 119.406 119.950 -0.161 0.000 2.102 93 F HA -0.128 4.451 4.527 0.086 0.000 0.298 93 F C 1.908 177.639 175.800 -0.115 0.000 1.105 93 F CA 1.547 59.393 58.000 -0.257 0.000 1.239 93 F CB -0.379 38.224 39.000 -0.662 0.000 0.991 93 F HN 0.238 nan 8.300 nan 0.000 0.474 94 F N 0.450 120.277 119.950 -0.205 0.000 2.095 94 F HA -0.180 4.401 4.527 0.091 0.000 0.298 94 F C 2.603 178.083 175.800 -0.533 0.000 1.104 94 F CA 1.260 58.834 58.000 -0.709 0.000 1.232 94 F CB -1.551 36.628 39.000 -1.368 0.000 0.987 94 F HN 0.041 nan 8.300 nan 0.000 0.475 95 A N -0.838 121.934 122.820 -0.080 0.000 1.902 95 A HA 0.099 4.474 4.320 0.091 0.000 0.217 95 A C 2.072 179.652 177.584 -0.007 0.000 1.181 95 A CA 2.191 54.252 52.037 0.039 0.000 0.623 95 A CB -0.930 18.209 19.000 0.232 0.000 0.818 95 A HN 0.331 nan 8.150 nan 0.000 0.443 96 A N -1.211 121.603 122.820 -0.010 0.000 2.653 96 A HA 0.471 4.846 4.320 0.091 0.000 0.248 96 A C 1.139 178.643 177.584 -0.133 0.000 1.211 96 A CA 0.870 52.869 52.037 -0.063 0.000 0.991 96 A CB -0.575 18.399 19.000 -0.043 0.000 1.252 96 A HN 0.840 nan 8.150 nan 0.000 0.593 106 A N -0.101 122.835 122.820 0.194 0.000 1.972 106 A HA -0.018 4.356 4.320 0.091 0.000 0.219 106 A C 2.575 180.207 177.584 0.080 0.000 1.169 106 A CA 2.352 54.496 52.037 0.178 0.000 0.635 106 A CB -0.164 18.951 19.000 0.192 0.000 0.810 106 A HN 1.968 nan 8.150 nan 0.000 0.446 107 S N -0.677 115.054 115.700 0.052 0.000 2.402 107 S HA -0.111 4.413 4.470 0.091 0.000 0.229 107 S C 2.232 176.810 174.600 -0.036 0.000 1.021 107 S CA 2.058 60.268 58.200 0.016 0.000 0.974 107 S CB -0.335 62.869 63.200 0.007 0.000 0.800 107 S HN 0.761 nan 8.310 nan 0.000 0.484 108 K N 0.152 120.495 120.400 -0.095 0.000 2.116 108 K HA 0.185 4.559 4.320 0.091 0.000 0.203 108 K C 1.663 178.071 176.600 -0.321 0.000 1.052 108 K CA 1.286 57.442 56.287 -0.218 0.000 0.952 108 K CB -1.163 31.153 32.500 -0.306 0.000 0.729 108 K HN 0.580 nan 8.250 nan 0.000 0.446 109 F N 0.713 120.544 119.950 -0.197 0.000 2.206 109 F HA 0.078 4.659 4.527 0.090 0.000 0.298 109 F C 2.193 177.813 175.800 -0.299 0.000 1.090 109 F CA 0.721 58.515 58.000 -0.343 0.000 1.323 109 F CB -0.267 38.219 39.000 -0.856 0.000 1.028 109 F HN 0.062 nan 8.300 nan 0.000 0.492 110 L N 0.562 121.739 121.223 -0.078 0.000 2.010 110 L HA -0.396 3.999 4.340 0.091 0.000 0.219 110 L C 2.996 179.916 176.870 0.083 0.000 1.077 110 L CA 2.385 57.293 54.840 0.113 0.000 0.773 110 L CB -0.519 41.608 42.059 0.113 0.000 0.892 110 L HN 0.243 nan 8.230 nan 0.000 0.436 111 R N -0.664 119.847 120.500 0.017 0.000 2.119 111 R HA -0.106 4.288 4.340 0.091 0.000 0.222 111 R C 1.869 178.168 176.300 -0.002 0.000 1.088 111 R CA 1.424 57.526 56.100 0.004 0.000 0.984 111 R CB -0.975 29.312 30.300 -0.021 0.000 0.884 111 R HN 0.618 nan 8.270 nan 0.000 0.447 112 Q N -0.304 119.494 119.800 -0.003 0.000 2.123 112 Q HA 0.123 4.518 4.340 0.091 0.000 0.196 112 Q C 0.406 176.380 176.000 -0.043 0.000 0.958 112 Q CA 0.701 56.498 55.803 -0.009 0.000 0.841 112 Q CB 0.270 29.035 28.738 0.045 0.000 0.915 112 Q HN 0.414 nan 8.270 nan 0.000 0.455 113 V N 2.195 122.149 119.914 0.066 0.000 2.614 113 V HA 0.024 4.199 4.120 0.091 0.000 0.291 113 V C 0.832 176.941 176.094 0.026 0.000 1.049 113 V CA 0.151 62.469 62.300 0.030 0.000 1.038 113 V CB 1.251 33.224 31.823 0.249 0.000 0.980 113 V HN 0.178 nan 8.190 nan 0.000 0.481 114 K N 3.122 123.499 120.400 -0.037 0.000 2.353 114 K HA 0.296 4.670 4.320 0.091 0.000 0.195 114 K C 0.368 176.954 176.600 -0.024 0.000 1.031 114 K CA 0.174 56.446 56.287 -0.026 0.000 1.079 114 K CB 0.322 32.796 32.500 -0.043 0.000 0.857 114 K HN 0.809 nan 8.250 nan 0.000 0.535 115 I N -1.003 119.530 120.570 -0.062 0.000 2.474 115 I HA 0.150 4.375 4.170 0.091 0.000 0.287 115 I C 1.096 177.185 176.117 -0.046 0.000 1.048 115 I CA -0.325 60.908 61.300 -0.112 0.000 1.383 115 I CB 1.240 38.990 38.000 -0.415 0.000 1.412 115 I HN -0.228 nan 8.210 nan 0.000 0.531 116 T N 3.264 117.800 114.554 -0.029 0.000 2.684 116 T HA -0.150 4.255 4.350 0.091 0.000 0.267 116 T C 1.442 176.147 174.700 0.008 0.000 1.036 116 T CA 2.249 64.338 62.100 -0.019 0.000 1.148 116 T CB -0.264 68.566 68.868 -0.065 0.000 0.863 116 T HN 0.776 nan 8.240 nan 0.000 0.436 117 E N 1.363 121.578 120.200 0.025 0.000 2.118 117 E HA -0.037 4.368 4.350 0.091 0.000 0.195 117 E C 2.333 179.073 176.600 0.233 0.000 0.992 117 E CA 1.195 57.709 56.400 0.190 0.000 0.804 117 E CB -0.411 29.466 29.700 0.295 0.000 0.741 117 E HN 0.522 nan 8.360 nan 0.000 0.458 118 A N 0.948 123.874 122.820 0.178 0.000 1.897 118 A HA -0.150 4.225 4.320 0.091 0.000 0.215 118 A C 1.884 179.663 177.584 0.325 0.000 1.181 118 A CA 1.215 53.435 52.037 0.304 0.000 0.620 118 A CB -0.222 18.957 19.000 0.298 0.000 0.821 118 A HN 0.050 nan 8.150 nan 0.000 0.443 119 K N 0.045 120.607 120.400 0.270 0.000 2.113 119 K HA -0.170 4.204 4.320 0.091 0.000 0.208 119 K C 2.011 178.721 176.600 0.182 0.000 1.047 119 K CA 1.686 58.129 56.287 0.259 0.000 0.928 119 K CB -0.158 32.431 32.500 0.148 0.000 0.716 119 K HN 0.418 nan 8.250 nan 0.000 0.446 120 K N -0.083 120.359 120.400 0.069 0.000 2.057 120 K HA -0.129 4.245 4.320 0.091 0.000 0.206 120 K C 2.020 178.636 176.600 0.026 0.000 1.050 120 K CA 1.143 57.369 56.287 -0.101 0.000 0.935 120 K CB -0.221 31.989 32.500 -0.483 0.000 0.715 120 K HN 0.058 nan 8.250 nan 0.000 0.439 121 F N 0.974 120.890 119.950 -0.056 0.000 2.069 121 F HA -0.274 4.308 4.527 0.091 0.000 0.298 121 F C 1.976 177.668 175.800 -0.181 0.000 1.113 121 F CA 1.555 59.473 58.000 -0.137 0.000 1.214 121 F CB -0.343 38.210 39.000 -0.746 0.000 0.978 121 F HN -0.022 nan 8.300 nan 0.000 0.474 122 Y N 0.301 120.717 120.300 0.193 0.000 2.181 122 Y HA -0.160 4.445 4.550 0.090 0.000 0.288 122 Y C 2.629 178.552 175.900 0.038 0.000 1.146 122 Y CA 1.122 59.299 58.100 0.129 0.000 1.164 122 Y CB -1.529 37.071 38.460 0.234 0.000 0.982 122 Y HN 0.156 nan 8.280 nan 0.000 0.515 123 A N -0.536 122.419 122.820 0.225 0.000 1.902 123 A HA -0.230 4.144 4.320 0.091 0.000 0.217 123 A C 2.153 179.783 177.584 0.077 0.000 1.181 123 A CA 1.548 53.664 52.037 0.131 0.000 0.623 123 A CB -1.340 17.734 19.000 0.122 0.000 0.818 123 A HN 0.445 nan 8.150 nan 0.000 0.443 124 F N 0.446 120.364 119.950 -0.053 0.000 2.171 124 F HA -0.194 4.388 4.527 0.092 0.000 0.300 124 F C 2.518 178.187 175.800 -0.219 0.000 1.090 124 F CA 2.115 60.044 58.000 -0.119 0.000 1.293 124 F CB -0.258 38.663 39.000 -0.131 0.000 1.013 124 F HN 0.399 nan 8.300 nan 0.000 0.486 125 Q N 0.319 119.987 119.800 -0.219 0.000 2.124 125 Q HA -0.203 4.192 4.340 0.091 0.000 0.202 125 Q C 2.288 178.141 176.000 -0.245 0.000 0.977 125 Q CA 2.059 57.657 55.803 -0.342 0.000 0.850 125 Q CB -0.245 28.248 28.738 -0.408 0.000 0.901 125 Q HN 0.533 nan 8.270 nan 0.000 0.429 126 I N 0.722 121.207 120.570 -0.142 0.000 2.127 126 I HA -0.316 3.909 4.170 0.091 0.000 0.241 126 I C 2.457 178.455 176.117 -0.197 0.000 1.075 126 I CA 1.269 62.499 61.300 -0.117 0.000 1.334 126 I CB -0.469 37.500 38.000 -0.051 0.000 1.040 126 I HN 0.248 nan 8.210 nan 0.000 0.405 127 A N 0.023 122.683 122.820 -0.267 0.000 1.978 127 A HA -0.141 4.233 4.320 0.091 0.000 0.220 127 A C 2.419 179.760 177.584 -0.406 0.000 1.170 127 A CA 1.803 53.648 52.037 -0.319 0.000 0.636 127 A CB -0.827 17.940 19.000 -0.387 0.000 0.810 127 A HN 0.278 nan 8.150 nan 0.000 0.448 128 V N -0.311 119.304 119.914 -0.498 0.000 2.407 128 V HA -0.179 3.996 4.120 0.091 0.000 0.245 128 V C 2.325 177.988 176.094 -0.718 0.000 1.041 128 V CA 1.945 63.900 62.300 -0.576 0.000 1.040 128 V CB -0.665 30.906 31.823 -0.420 0.000 0.671 128 V HN 0.626 nan 8.190 nan 0.000 0.455 129 E N 0.389 120.271 120.200 -0.530 0.000 2.110 129 E HA -0.217 4.188 4.350 0.091 0.000 0.193 129 E C 2.046 178.499 176.600 -0.245 0.000 0.988 129 E CA 1.295 57.444 56.400 -0.419 0.000 0.804 129 E CB -0.209 29.411 29.700 -0.134 0.000 0.745 129 E HN 0.538 nan 8.360 nan 0.000 0.458 130 N N 0.890 119.455 118.700 -0.224 0.000 2.149 130 N HA -0.156 4.639 4.740 0.091 0.000 0.188 130 N C 1.798 177.188 175.510 -0.199 0.000 1.019 130 N CA 0.973 53.924 53.050 -0.166 0.000 0.857 130 N CB -0.202 38.194 38.487 -0.153 0.000 0.997 130 N HN 0.185 nan 8.380 nan 0.000 0.426 131 I N 0.243 120.615 120.570 -0.331 0.000 2.315 131 I HA -0.245 3.979 4.170 0.091 0.000 0.248 131 I C 1.945 177.896 176.117 -0.276 0.000 1.117 131 I CA 1.025 62.080 61.300 -0.410 0.000 1.404 131 I CB -0.239 37.322 38.000 -0.733 0.000 1.071 131 I HN 0.295 nan 8.210 nan 0.000 0.419 132 H N -1.028 117.867 119.070 -0.291 0.000 2.293 132 H HA -0.178 4.432 4.556 0.091 0.000 0.300 132 H C 2.588 177.802 175.328 -0.190 0.000 1.082 132 H CA 1.304 57.220 56.048 -0.221 0.000 1.308 132 H CB -0.120 29.611 29.762 -0.052 0.000 1.375 132 H HN 0.233 nan 8.280 nan 0.000 0.495 133 S N 0.387 116.156 115.700 0.114 0.000 2.372 133 S HA -0.276 4.248 4.470 0.091 0.000 0.227 133 S C 2.121 176.752 174.600 0.052 0.000 1.044 133 S CA 1.892 60.171 58.200 0.132 0.000 1.050 133 S CB -0.270 62.965 63.200 0.059 0.000 0.901 133 S HN 0.515 nan 8.310 nan 0.000 0.447 134 E N -0.699 119.484 120.200 -0.028 0.000 2.110 134 E HA -0.139 4.266 4.350 0.091 0.000 0.193 134 E C 1.878 178.455 176.600 -0.037 0.000 0.988 134 E CA 1.603 57.980 56.400 -0.038 0.000 0.804 134 E CB -0.313 29.342 29.700 -0.076 0.000 0.745 134 E HN 0.560 nan 8.360 nan 0.000 0.458 135 T N 0.006 114.504 114.554 -0.093 0.000 2.777 135 T HA -0.146 4.258 4.350 0.091 0.000 0.266 135 T C 1.299 175.907 174.700 -0.153 0.000 1.040 135 T CA 1.325 63.350 62.100 -0.125 0.000 1.141 135 T CB -0.366 68.413 68.868 -0.148 0.000 0.868 135 T HN 0.286 nan 8.240 nan 0.000 0.444 136 Y N 1.660 121.944 120.300 -0.027 0.000 2.224 136 Y HA -0.061 4.544 4.550 0.091 0.000 0.289 136 Y C 2.978 178.877 175.900 -0.003 0.000 1.146 136 Y CA 0.431 58.507 58.100 -0.039 0.000 1.182 136 Y CB -0.876 37.562 38.460 -0.036 0.000 0.983 136 Y HN 0.138 nan 8.280 nan 0.000 0.524 137 S N 0.073 115.858 115.700 0.141 0.000 2.356 137 S HA -0.183 4.341 4.470 0.091 0.000 0.223 137 S C 2.086 176.728 174.600 0.070 0.000 1.032 137 S CA 1.302 59.560 58.200 0.097 0.000 1.005 137 S CB -0.766 62.465 63.200 0.051 0.000 0.867 137 S HN 0.359 nan 8.310 nan 0.000 0.449 138 L N 1.433 122.682 121.223 0.043 0.000 2.042 138 L HA -0.086 4.309 4.340 0.091 0.000 0.210 138 L C 1.955 178.857 176.870 0.053 0.000 1.076 138 L CA 1.520 56.383 54.840 0.038 0.000 0.749 138 L CB -0.558 41.514 42.059 0.022 0.000 0.893 138 L HN 0.191 nan 8.230 nan 0.000 0.432 139 L N -0.597 120.645 121.223 0.032 0.000 2.027 139 L HA -0.176 4.219 4.340 0.091 0.000 0.206 139 L C 2.463 179.345 176.870 0.019 0.000 1.074 139 L CA 1.806 56.640 54.840 -0.009 0.000 0.745 139 L CB -0.905 41.066 42.059 -0.145 0.000 0.898 139 L HN 0.276 nan 8.230 nan 0.000 0.433 140 I N -0.579 120.005 120.570 0.023 0.000 2.286 140 I HA -0.298 3.926 4.170 0.091 0.000 0.248 140 I C 2.054 178.213 176.117 0.070 0.000 1.115 140 I CA 1.368 62.691 61.300 0.039 0.000 1.392 140 I CB -0.215 37.845 38.000 0.100 0.000 1.065 140 I HN 0.256 nan 8.210 nan 0.000 0.418 141 D N 0.609 121.055 120.400 0.076 0.000 2.219 141 D HA -0.174 4.520 4.640 0.091 0.000 0.205 141 D C 1.804 178.136 176.300 0.053 0.000 0.970 141 D CA 1.182 55.219 54.000 0.061 0.000 0.851 141 D CB 0.045 40.876 40.800 0.050 0.000 0.943 141 D HN 0.162 nan 8.370 nan 0.000 0.488 142 N N -1.746 117.002 118.700 0.081 0.000 2.409 142 N HA 0.005 4.800 4.740 0.091 0.000 0.174 142 N C 0.656 176.140 175.510 -0.043 0.000 1.037 142 N CA 0.492 53.566 53.050 0.039 0.000 0.898 142 N CB 0.115 38.636 38.487 0.057 0.000 1.010 142 N HN 0.182 nan 8.380 nan 0.000 0.445 143 Y N 0.030 120.200 120.300 -0.218 0.000 2.476 143 Y HA 0.346 4.946 4.550 0.084 0.000 0.283 143 Y C 0.313 176.080 175.900 -0.222 0.000 1.109 143 Y CA 0.462 58.304 58.100 -0.430 0.000 1.246 143 Y CB 0.545 38.666 38.460 -0.565 0.000 1.068 143 Y HN -0.064 nan 8.280 nan 0.000 0.552 144 I N 0.019 120.609 120.570 0.033 0.000 2.833 144 I HA 0.164 4.388 4.170 0.091 0.000 0.286 144 I C 0.574 176.709 176.117 0.029 0.000 1.287 144 I CA -0.221 61.098 61.300 0.032 0.000 1.046 144 I CB 0.942 38.936 38.000 -0.010 0.000 1.612 144 I HN -0.044 nan 8.210 nan 0.000 0.585 145 K N 0.788 121.206 120.400 0.030 0.000 2.209 145 K HA -0.083 4.292 4.320 0.091 0.000 0.204 145 K C 0.816 177.433 176.600 0.028 0.000 1.048 145 K CA 0.852 57.155 56.287 0.026 0.000 0.940 145 K CB 0.123 32.635 32.500 0.021 0.000 0.729 145 K HN 0.480 nan 8.250 nan 0.000 0.451 146 D N 0.629 121.047 120.400 0.031 0.000 2.358 146 D HA -0.022 4.672 4.640 0.091 0.000 0.258 146 D C 0.981 177.297 176.300 0.026 0.000 1.223 146 D CA 0.243 54.260 54.000 0.029 0.000 0.886 146 D CB 1.237 42.056 40.800 0.031 0.000 1.120 146 D HN 0.313 nan 8.370 nan 0.000 0.482 147 E N 3.591 123.808 120.200 0.028 0.000 2.150 147 E HA -0.198 4.207 4.350 0.091 0.000 0.193 147 E C 2.018 178.635 176.600 0.028 0.000 0.985 147 E CA 1.907 58.326 56.400 0.032 0.000 0.814 147 E CB -0.638 29.081 29.700 0.032 0.000 0.752 147 E HN 0.664 nan 8.360 nan 0.000 0.466 148 K N 1.351 121.767 120.400 0.027 0.000 2.031 148 K HA -0.129 4.246 4.320 0.091 0.000 0.205 148 K C 2.101 178.710 176.600 0.016 0.000 1.049 148 K CA 1.731 58.035 56.287 0.028 0.000 0.939 148 K CB -0.738 31.783 32.500 0.034 0.000 0.717 148 K HN 0.797 nan 8.250 nan 0.000 0.438 149 E N 0.242 120.448 120.200 0.010 0.000 2.153 149 E HA -0.215 4.189 4.350 0.091 0.000 0.194 149 E C 2.297 178.855 176.600 -0.070 0.000 0.988 149 E CA 0.857 57.251 56.400 -0.011 0.000 0.811 149 E CB -0.210 29.494 29.700 0.006 0.000 0.746 149 E HN 0.521 nan 8.360 nan 0.000 0.466 150 R N 0.109 120.571 120.500 -0.063 0.000 2.080 150 R HA -0.104 4.291 4.340 0.091 0.000 0.236 150 R C 2.563 178.810 176.300 -0.088 0.000 1.137 150 R CA 2.041 58.074 56.100 -0.112 0.000 0.943 150 R CB -0.382 29.936 30.300 0.030 0.000 0.846 150 R HN 0.309 nan 8.270 nan 0.000 0.431 151 M N 0.788 120.374 119.600 -0.022 0.000 2.082 151 M HA -0.225 4.309 4.480 0.091 0.000 0.258 151 M C 1.470 177.639 176.300 -0.219 0.000 1.069 151 M CA 1.751 56.985 55.300 -0.110 0.000 1.102 151 M CB -0.260 32.309 32.600 -0.052 0.000 1.336 151 M HN 0.153 nan 8.290 nan 0.000 0.404 152 N N 0.578 119.238 118.700 -0.067 0.000 2.188 152 N HA -0.139 4.656 4.740 0.091 0.000 0.184 152 N C 1.612 177.093 175.510 -0.048 0.000 1.018 152 N CA 1.011 54.066 53.050 0.009 0.000 0.858 152 N CB -0.585 37.927 38.487 0.042 0.000 0.989 152 N HN 0.258 nan 8.380 nan 0.000 0.426 153 L N 0.442 121.555 121.223 -0.183 0.000 1.989 153 L HA -0.110 4.285 4.340 0.091 0.000 0.211 153 L C 1.866 178.563 176.870 -0.289 0.000 1.071 153 L CA 1.588 56.226 54.840 -0.338 0.000 0.749 153 L CB -0.820 40.895 42.059 -0.574 0.000 0.890 153 L HN -0.038 nan 8.230 nan 0.000 0.431 154 F N -0.530 119.337 119.950 -0.138 0.000 2.134 154 F HA -0.193 4.399 4.527 0.109 0.000 0.299 154 F C 2.570 178.355 175.800 -0.025 0.000 1.097 154 F CA 1.821 59.752 58.000 -0.115 0.000 1.264 154 F CB -1.050 37.850 39.000 -0.166 0.000 1.001 154 F HN 0.293 nan 8.300 nan 0.000 0.479 155 H N -0.991 118.180 119.070 0.168 0.000 2.352 155 H HA -0.109 4.498 4.556 0.086 0.000 0.299 155 H C 2.332 177.710 175.328 0.084 0.000 1.097 155 H CA 0.736 56.847 56.048 0.106 0.000 1.311 155 H CB -0.190 29.620 29.762 0.080 0.000 1.377 155 H HN 0.261 nan 8.280 nan 0.000 0.504 156 A N 1.209 124.140 122.820 0.185 0.000 1.902 156 A HA -0.169 4.206 4.320 0.091 0.000 0.217 156 A C 2.346 180.015 177.584 0.143 0.000 1.181 156 A CA 1.855 53.977 52.037 0.141 0.000 0.623 156 A CB -0.642 18.431 19.000 0.121 0.000 0.818 156 A HN 0.542 nan 8.150 nan 0.000 0.443 157 I N -1.862 118.786 120.570 0.130 0.000 2.500 157 I HA 0.170 4.395 4.170 0.091 0.000 0.252 157 I C 2.057 178.260 176.117 0.144 0.000 1.142 157 I CA 1.824 63.218 61.300 0.155 0.000 1.451 157 I CB -1.134 36.956 38.000 0.150 0.000 1.093 157 I HN 0.246 nan 8.210 nan 0.000 0.430 158 E N 1.473 121.757 120.200 0.140 0.000 2.333 158 E HA -0.224 4.181 4.350 0.091 0.000 0.200 158 E C 1.848 178.504 176.600 0.093 0.000 1.010 158 E CA 1.852 58.317 56.400 0.109 0.000 0.841 158 E CB -1.877 27.898 29.700 0.126 0.000 0.757 158 E HN 0.862 nan 8.360 nan 0.000 0.508 159 N N 0.138 118.901 118.700 0.105 0.000 2.463 159 N HA 0.280 5.074 4.740 0.091 0.000 0.183 159 N C 1.392 176.958 175.510 0.093 0.000 1.064 159 N CA 0.300 53.403 53.050 0.088 0.000 0.879 159 N CB -0.267 38.270 38.487 0.085 0.000 1.148 159 N HN 0.798 nan 8.380 nan 0.000 0.451 160 I N -1.495 119.145 120.570 0.116 0.000 2.880 160 I HA 0.144 4.369 4.170 0.091 0.000 0.296 160 I C -1.899 174.281 176.117 0.106 0.000 1.220 160 I CA -0.995 60.377 61.300 0.119 0.000 1.435 160 I CB 0.513 38.609 38.000 0.159 0.000 1.339 160 I HN -0.069 nan 8.210 nan 0.000 0.583 161 P HA -0.262 nan 4.420 nan 0.000 0.217 161 P C 1.546 178.897 177.300 0.085 0.000 1.151 161 P CA 2.389 65.533 63.100 0.074 0.000 0.849 161 P CB 0.066 31.802 31.700 0.059 0.000 0.787 162 A N -0.956 121.925 122.820 0.102 0.000 1.978 162 A HA -0.173 4.201 4.320 0.091 0.000 0.220 162 A C 2.294 179.965 177.584 0.145 0.000 1.170 162 A CA 1.880 53.981 52.037 0.105 0.000 0.636 162 A CB -1.607 17.451 19.000 0.095 0.000 0.810 162 A HN 0.081 nan 8.150 nan 0.000 0.448 163 V N -0.313 119.702 119.914 0.168 0.000 2.407 163 V HA -0.193 3.981 4.120 0.091 0.000 0.245 163 V C 2.362 178.498 176.094 0.070 0.000 1.041 163 V CA 2.155 64.522 62.300 0.112 0.000 1.040 163 V CB -0.564 31.311 31.823 0.086 0.000 0.671 163 V HN 0.532 nan 8.190 nan 0.000 0.455 164 K N 0.304 120.749 120.400 0.076 0.000 2.097 164 K HA -0.117 4.258 4.320 0.091 0.000 0.205 164 K C 2.046 178.692 176.600 0.077 0.000 1.050 164 K CA 1.369 57.696 56.287 0.066 0.000 0.938 164 K CB -0.255 32.281 32.500 0.060 0.000 0.718 164 K HN 0.392 nan 8.250 nan 0.000 0.442 165 N N 1.370 120.119 118.700 0.082 0.000 2.120 165 N HA -0.184 4.611 4.740 0.091 0.000 0.188 165 N C 1.636 177.219 175.510 0.120 0.000 1.024 165 N CA 1.227 54.333 53.050 0.094 0.000 0.852 165 N CB -0.114 38.416 38.487 0.072 0.000 1.003 165 N HN 0.129 nan 8.380 nan 0.000 0.424 166 K N 0.918 121.371 120.400 0.087 0.000 2.057 166 K HA 0.013 4.387 4.320 0.091 0.000 0.207 166 K C 1.834 178.537 176.600 0.171 0.000 1.049 166 K CA 1.353 57.688 56.287 0.080 0.000 0.931 166 K CB -0.212 32.283 32.500 -0.008 0.000 0.714 166 K HN 0.127 nan 8.250 nan 0.000 0.440 167 A N 0.465 123.358 122.820 0.122 0.000 1.929 167 A HA 0.029 4.404 4.320 0.091 0.000 0.216 167 A C 2.607 180.264 177.584 0.122 0.000 1.176 167 A CA 1.626 53.729 52.037 0.111 0.000 0.628 167 A CB -1.111 17.926 19.000 0.062 0.000 0.816 167 A HN 0.297 nan 8.150 nan 0.000 0.444 168 L N -2.151 119.148 121.223 0.127 0.000 2.056 168 L HA -0.042 4.352 4.340 0.091 0.000 0.207 168 L C 2.519 179.475 176.870 0.143 0.000 1.078 168 L CA 2.312 57.212 54.840 0.100 0.000 0.749 168 L CB -2.185 39.927 42.059 0.088 0.000 0.901 168 L HN 0.831 nan 8.230 nan 0.000 0.433 169 W N 0.350 121.686 121.300 0.060 0.000 2.358 169 W HA -0.043 4.672 4.660 0.092 0.000 0.303 169 W C 2.502 179.125 176.519 0.174 0.000 1.208 169 W CA 2.418 59.851 57.345 0.146 0.000 1.274 169 W CB -0.002 29.564 29.460 0.176 0.000 1.138 169 W HN 0.384 nan 8.180 nan 0.000 0.515 170 A N 0.387 123.440 122.820 0.388 0.000 1.929 170 A HA 0.025 4.399 4.320 0.091 0.000 0.216 170 A C 2.030 179.621 177.584 0.012 0.000 1.176 170 A CA 1.961 54.126 52.037 0.213 0.000 0.628 170 A CB -1.419 17.758 19.000 0.294 0.000 0.816 170 A HN 0.378 nan 8.150 nan 0.000 0.444 171 A N -0.049 122.775 122.820 0.005 0.000 1.969 171 A HA -0.114 4.261 4.320 0.091 0.000 0.218 171 A C 2.091 179.588 177.584 -0.145 0.000 1.169 171 A CA 1.870 53.875 52.037 -0.053 0.000 0.635 171 A CB -0.357 18.624 19.000 -0.032 0.000 0.810 171 A HN 0.590 nan 8.150 nan 0.000 0.445 172 K N -1.658 118.595 120.400 -0.245 0.000 2.044 172 K HA -0.126 4.248 4.320 0.091 0.000 0.204 172 K C 1.640 177.918 176.600 -0.537 0.000 1.049 172 K CA 1.368 57.376 56.287 -0.465 0.000 0.945 172 K CB -0.251 31.835 32.500 -0.690 0.000 0.724 172 K HN 0.626 nan 8.250 nan 0.000 0.440 173 W N 0.737 121.783 121.300 -0.423 0.000 2.872 173 W HA 0.312 5.025 4.660 0.090 0.000 0.266 173 W C 0.110 176.432 176.519 -0.328 0.000 1.276 173 W CA -0.521 56.541 57.345 -0.472 0.000 1.471 173 W CB 0.683 29.611 29.460 -0.887 0.000 1.071 173 W HN -0.129 nan 8.180 nan 0.000 0.619 174 I N 2.996 123.529 120.570 -0.062 0.000 2.503 174 I HA 0.211 4.435 4.170 0.091 0.000 0.277 174 I C -0.552 175.539 176.117 -0.043 0.000 1.078 174 I CA -0.357 60.927 61.300 -0.026 0.000 1.184 174 I CB -0.570 37.443 38.000 0.021 0.000 1.353 174 I HN 0.002 nan 8.210 nan 0.000 0.490 175 N N 1.384 120.054 118.700 -0.050 0.000 2.455 175 N HA 0.293 5.088 4.740 0.091 0.000 0.278 175 N C 0.268 175.748 175.510 -0.049 0.000 1.291 175 N CA -0.406 52.611 53.050 -0.054 0.000 0.780 175 N CB 1.639 40.087 38.487 -0.066 0.000 1.520 175 N HN 0.232 nan 8.380 nan 0.000 0.486 176 D N -0.810 119.562 120.400 -0.048 0.000 2.403 176 D HA -0.043 4.651 4.640 0.091 0.000 0.227 176 D C 1.613 177.897 176.300 -0.027 0.000 0.995 176 D CA 1.935 55.911 54.000 -0.041 0.000 0.928 176 D CB -0.904 39.873 40.800 -0.039 0.000 0.887 176 D HN 0.782 nan 8.370 nan 0.000 0.529 177 T N -1.252 113.284 114.554 -0.030 0.000 3.031 177 T HA 0.198 4.602 4.350 0.091 0.000 0.254 177 T C 1.448 176.144 174.700 -0.008 0.000 1.060 177 T CA 0.299 62.385 62.100 -0.023 0.000 1.135 177 T CB -0.094 68.751 68.868 -0.039 0.000 0.896 177 T HN 0.254 nan 8.240 nan 0.000 0.472 178 N N 2.061 120.758 118.700 -0.005 0.000 2.178 178 N HA 0.199 4.994 4.740 0.091 0.000 0.217 178 N C 0.405 175.951 175.510 0.060 0.000 1.342 178 N CA 0.585 53.651 53.050 0.027 0.000 0.884 178 N CB 0.422 38.932 38.487 0.039 0.000 1.105 178 N HN 0.527 nan 8.380 nan 0.000 0.444 179 S N -0.250 115.505 115.700 0.091 0.000 2.562 179 S HA 0.190 4.715 4.470 0.091 0.000 0.275 179 S C 1.086 175.785 174.600 0.165 0.000 1.281 179 S CA -0.742 57.536 58.200 0.130 0.000 1.045 179 S CB 0.386 63.663 63.200 0.130 0.000 0.962 179 S HN 0.513 nan 8.310 nan 0.000 0.503 180 F N 3.146 123.141 119.950 0.075 0.000 2.115 180 F HA -0.206 4.376 4.527 0.091 0.000 0.300 180 F C 2.337 178.245 175.800 0.180 0.000 1.092 180 F CA 2.115 60.184 58.000 0.115 0.000 1.245 180 F CB -0.868 38.190 39.000 0.097 0.000 0.995 180 F HN 0.800 nan 8.300 nan 0.000 0.481 181 A N -0.196 122.750 122.820 0.211 0.000 1.908 181 A HA -0.239 4.136 4.320 0.091 0.000 0.218 181 A C 2.101 179.738 177.584 0.089 0.000 1.181 181 A CA 1.956 54.111 52.037 0.196 0.000 0.627 181 A CB -0.958 18.200 19.000 0.264 0.000 0.818 181 A HN 0.573 nan 8.150 nan 0.000 0.445 182 E N -0.628 119.613 120.200 0.070 0.000 2.051 182 E HA -0.182 4.223 4.350 0.091 0.000 0.192 182 E C 2.348 178.926 176.600 -0.037 0.000 0.991 182 E CA 1.294 57.710 56.400 0.026 0.000 0.799 182 E CB -0.132 29.657 29.700 0.149 0.000 0.748 182 E HN 0.530 nan 8.360 nan 0.000 0.449 183 R N 0.126 120.615 120.500 -0.020 0.000 2.115 183 R HA -0.056 4.338 4.340 0.091 0.000 0.230 183 R C 2.228 178.584 176.300 0.093 0.000 1.111 183 R CA 0.613 56.738 56.100 0.042 0.000 0.976 183 R CB -0.085 30.226 30.300 0.018 0.000 0.870 183 R HN 0.219 nan 8.270 nan 0.000 0.445 184 I N 0.535 121.022 120.570 -0.138 0.000 2.500 184 I HA -0.142 4.083 4.170 0.091 0.000 0.252 184 I C 1.964 177.933 176.117 -0.246 0.000 1.142 184 I CA 1.040 62.154 61.300 -0.309 0.000 1.451 184 I CB -0.022 37.713 38.000 -0.441 0.000 1.093 184 I HN -0.055 nan 8.210 nan 0.000 0.430 185 V N 1.225 120.984 119.914 -0.258 0.000 2.379 185 V HA -0.179 3.996 4.120 0.091 0.000 0.245 185 V C 2.785 178.773 176.094 -0.177 0.000 1.044 185 V CA 1.506 63.610 62.300 -0.328 0.000 1.036 185 V CB -1.000 30.552 31.823 -0.451 0.000 0.664 185 V HN 0.435 nan 8.190 nan 0.000 0.453 186 A N 0.549 123.288 122.820 -0.134 0.000 1.883 186 A HA -0.299 4.076 4.320 0.091 0.000 0.217 186 A C 2.102 179.820 177.584 0.224 0.000 1.186 186 A CA 2.352 54.414 52.037 0.041 0.000 0.624 186 A CB -0.885 18.034 19.000 -0.136 0.000 0.822 186 A HN 0.558 nan 8.150 nan 0.000 0.444 187 N N 0.324 119.091 118.700 0.113 0.000 2.094 187 N HA -0.151 4.644 4.740 0.091 0.000 0.191 187 N C 1.751 177.307 175.510 0.077 0.000 1.023 187 N CA 1.959 55.070 53.050 0.101 0.000 0.857 187 N CB -0.467 37.947 38.487 -0.122 0.000 1.013 187 N HN 0.406 nan 8.380 nan 0.000 0.426 188 A N -0.226 122.590 122.820 -0.007 0.000 1.940 188 A HA -0.162 4.213 4.320 0.091 0.000 0.219 188 A C 2.680 180.291 177.584 0.045 0.000 1.176 188 A CA 1.615 53.651 52.037 -0.001 0.000 0.631 188 A CB -1.072 17.871 19.000 -0.095 0.000 0.814 188 A HN 0.557 nan 8.150 nan 0.000 0.446 189 C N -1.419 117.918 119.300 0.061 0.000 2.440 189 C HA -0.014 4.500 4.460 0.091 0.000 0.278 189 C C 2.676 177.680 174.990 0.023 0.000 1.295 189 C CA 0.741 59.781 59.018 0.038 0.000 1.738 189 C CB -1.294 26.486 27.740 0.067 0.000 1.987 189 C HN 0.453 nan 8.230 nan 0.000 0.492 190 V N 0.935 120.922 119.914 0.122 0.000 2.287 190 V HA -0.240 3.934 4.120 0.091 0.000 0.248 190 V C 2.408 178.628 176.094 0.211 0.000 1.053 190 V CA 2.248 64.629 62.300 0.136 0.000 1.027 190 V CB -0.603 31.369 31.823 0.249 0.000 0.646 190 V HN 0.534 nan 8.190 nan 0.000 0.447 191 E N -0.174 120.171 120.200 0.241 0.000 2.158 191 E HA -0.014 4.391 4.350 0.091 0.000 0.191 191 E C 2.218 178.991 176.600 0.288 0.000 0.982 191 E CA 1.005 57.595 56.400 0.316 0.000 0.823 191 E CB -0.342 29.552 29.700 0.324 0.000 0.766 191 E HN 0.582 nan 8.360 nan 0.000 0.468 192 G N -0.506 108.404 108.800 0.183 0.000 2.492 192 G HA2 -0.024 3.991 3.960 0.091 0.000 0.214 192 G HA3 -0.024 3.991 3.960 0.091 0.000 0.214 192 G C 1.426 176.403 174.900 0.129 0.000 1.147 192 G CA 0.278 45.464 45.100 0.143 0.000 0.809 192 G HN 0.131 nan 8.290 nan 0.000 0.533 193 I N -0.203 120.414 120.570 0.077 0.000 3.673 193 I HA 0.274 4.498 4.170 0.091 0.000 0.281 193 I C 0.380 176.498 176.117 0.002 0.000 1.182 193 I CA -0.138 61.168 61.300 0.010 0.000 1.391 193 I CB 0.239 38.189 38.000 -0.083 0.000 1.383 193 I HN -0.107 nan 8.210 nan 0.000 0.456 194 L N 2.087 123.274 121.223 -0.061 0.000 2.453 194 L HA 0.081 4.475 4.340 0.091 0.000 0.272 194 L C 0.326 177.213 176.870 0.028 0.000 1.182 194 L CA 0.416 55.154 54.840 -0.171 0.000 0.858 194 L CB 0.038 41.897 42.059 -0.334 0.000 1.120 194 L HN 0.329 nan 8.230 nan 0.000 0.474 195 F N -0.506 119.445 119.950 0.002 0.000 2.705 195 F HA -0.384 4.195 4.527 0.088 0.000 0.413 195 F C 2.269 177.961 175.800 -0.180 0.000 0.588 195 F CA 0.689 58.594 58.000 -0.157 0.000 1.187 195 F CB -1.243 37.607 39.000 -0.250 0.000 1.737 195 F HN 0.717 nan 8.300 nan 0.000 0.285 196 S N 0.628 116.491 115.700 0.270 0.000 2.365 196 S HA -0.192 4.333 4.470 0.091 0.000 0.225 196 S C 2.239 177.146 174.600 0.512 0.000 1.039 196 S CA 1.565 60.047 58.200 0.469 0.000 1.033 196 S CB -1.249 62.162 63.200 0.351 0.000 0.887 196 S HN 0.609 nan 8.310 nan 0.000 0.447 197 G N 1.099 110.108 108.800 0.349 0.000 2.440 197 G HA2 -0.137 3.878 3.960 0.091 0.000 0.218 197 G HA3 -0.137 3.878 3.960 0.091 0.000 0.218 197 G C 1.615 176.686 174.900 0.286 0.000 1.154 197 G CA 1.103 46.394 45.100 0.317 0.000 0.767 197 G HN 0.630 nan 8.290 nan 0.000 0.552 198 S N 0.688 116.514 115.700 0.210 0.000 2.395 198 S HA 0.037 4.562 4.470 0.091 0.000 0.225 198 S C 1.971 176.835 174.600 0.440 0.000 1.027 198 S CA 0.597 58.900 58.200 0.172 0.000 0.965 198 S CB -0.324 62.736 63.200 -0.233 0.000 0.812 198 S HN 0.255 nan 8.310 nan 0.000 0.482 199 F N 1.576 121.870 119.950 0.574 0.000 2.069 199 F HA -0.180 4.402 4.527 0.092 0.000 0.298 199 F C 2.900 179.014 175.800 0.524 0.000 1.113 199 F CA 0.171 58.478 58.000 0.512 0.000 1.214 199 F CB -1.514 37.783 39.000 0.495 0.000 0.978 199 F HN 0.312 nan 8.300 nan 0.000 0.474 200 C N 0.337 120.052 119.300 0.692 0.000 2.429 200 C HA -0.072 4.443 4.460 0.091 0.000 0.277 200 C C 3.061 178.389 174.990 0.564 0.000 1.262 200 C CA 1.209 60.537 59.018 0.517 0.000 1.733 200 C CB -1.544 26.255 27.740 0.098 0.000 2.010 200 C HN 0.455 nan 8.230 nan 0.000 0.483 201 A N 0.367 123.474 122.820 0.479 0.000 1.933 201 A HA -0.047 4.328 4.320 0.091 0.000 0.218 201 A C 2.091 180.060 177.584 0.641 0.000 1.175 201 A CA 1.907 54.236 52.037 0.486 0.000 0.628 201 A CB -0.689 18.630 19.000 0.531 0.000 0.814 201 A HN 0.692 nan 8.150 nan 0.000 0.444 202 I N -2.047 118.875 120.570 0.587 0.000 2.315 202 I HA -0.202 4.022 4.170 0.091 0.000 0.248 202 I C 2.103 178.444 176.117 0.373 0.000 1.117 202 I CA 1.073 62.671 61.300 0.498 0.000 1.404 202 I CB -0.360 37.831 38.000 0.319 0.000 1.071 202 I HN 0.253 nan 8.210 nan 0.000 0.419 203 F N 0.463 120.638 119.950 0.375 0.000 2.234 203 F HA -0.232 4.351 4.527 0.092 0.000 0.299 203 F C 2.304 178.141 175.800 0.061 0.000 1.087 203 F CA 1.299 59.465 58.000 0.276 0.000 1.340 203 F CB -0.619 38.620 39.000 0.399 0.000 1.031 203 F HN 0.293 nan 8.300 nan 0.000 0.500 204 W N 0.270 121.551 121.300 -0.032 0.000 2.325 204 W HA -0.305 4.408 4.660 0.089 0.000 0.299 204 W C 1.544 177.790 176.519 -0.454 0.000 1.215 204 W CA 1.750 58.719 57.345 -0.628 0.000 1.244 204 W CB -1.032 28.104 29.460 -0.539 0.000 1.140 204 W HN 0.112 nan 8.180 nan 0.000 0.523 205 F N 1.061 120.958 119.950 -0.088 0.000 2.259 205 F HA -0.088 4.494 4.527 0.090 0.000 0.298 205 F C 2.660 178.367 175.800 -0.155 0.000 1.088 205 F CA 2.005 59.928 58.000 -0.129 0.000 1.358 205 F CB -0.727 38.335 39.000 0.102 0.000 1.040 205 F HN -0.226 nan 8.300 nan 0.000 0.505 206 K N 1.155 121.601 120.400 0.077 0.000 2.057 206 K HA -0.256 4.119 4.320 0.091 0.000 0.207 206 K C 2.205 178.763 176.600 -0.070 0.000 1.049 206 K CA 1.587 57.899 56.287 0.042 0.000 0.931 206 K CB -0.174 32.394 32.500 0.113 0.000 0.714 206 K HN 0.131 nan 8.250 nan 0.000 0.440 207 K N 0.728 120.989 120.400 -0.231 0.000 2.152 207 K HA -0.173 4.201 4.320 0.091 0.000 0.206 207 K C 1.705 178.066 176.600 -0.398 0.000 1.048 207 K CA 1.558 57.617 56.287 -0.380 0.000 0.933 207 K CB 0.080 32.133 32.500 -0.744 0.000 0.721 207 K HN 0.264 nan 8.250 nan 0.000 0.447 208 Q N 0.245 119.776 119.800 -0.448 0.000 2.482 208 Q HA -0.045 4.350 4.340 0.091 0.000 0.209 208 Q C -0.224 175.689 176.000 -0.145 0.000 0.961 208 Q CA 0.082 55.683 55.803 -0.336 0.000 0.945 208 Q CB 0.035 28.551 28.738 -0.370 0.000 1.012 208 Q HN 0.335 nan 8.270 nan 0.000 0.515 209 N N 1.138 119.784 118.700 -0.090 0.000 2.738 209 N HA -0.173 4.622 4.740 0.091 0.000 0.249 209 N C -1.464 174.065 175.510 0.032 0.000 1.047 209 N CA 0.916 53.957 53.050 -0.014 0.000 0.707 209 N CB -0.678 37.791 38.487 -0.030 0.000 0.937 209 N HN 0.198 nan 8.380 nan 0.000 0.545 210 K N -0.062 120.382 120.400 0.073 0.000 2.443 210 K HA 0.583 4.957 4.320 0.091 0.000 0.251 210 K C 0.081 176.772 176.600 0.152 0.000 0.972 210 K CA -0.850 55.510 56.287 0.122 0.000 0.833 210 K CB 1.102 33.709 32.500 0.178 0.000 1.317 210 K HN 0.146 nan 8.250 nan 0.000 0.441 211 L N 2.819 124.132 121.223 0.151 0.000 3.755 211 L HA -0.264 4.131 4.340 0.091 0.000 0.587 211 L C 0.841 177.800 176.870 0.149 0.000 1.235 211 L CA 0.175 55.112 54.840 0.161 0.000 0.876 211 L CB -1.574 40.582 42.059 0.161 0.000 1.431 211 L HN 0.884 nan 8.230 nan 0.000 0.840 212 H N 0.816 119.925 119.070 0.065 0.000 2.299 212 H HA -0.071 4.539 4.556 0.090 0.000 0.302 212 H C 1.862 177.231 175.328 0.068 0.000 1.078 212 H CA 2.263 58.344 56.048 0.055 0.000 1.323 212 H CB 0.129 29.897 29.762 0.010 0.000 1.381 212 H HN 0.517 nan 8.280 nan 0.000 0.498 213 G N 0.924 109.797 108.800 0.121 0.000 2.529 213 G HA2 -0.342 3.673 3.960 0.091 0.000 0.219 213 G HA3 -0.342 3.673 3.960 0.091 0.000 0.219 213 G C 1.718 176.610 174.900 -0.013 0.000 1.177 213 G CA 1.180 46.313 45.100 0.056 0.000 0.773 213 G HN 0.462 nan 8.290 nan 0.000 0.573 214 L N 1.351 122.586 121.223 0.021 0.000 2.012 214 L HA -0.064 4.331 4.340 0.091 0.000 0.210 214 L C 3.150 179.955 176.870 -0.109 0.000 1.073 214 L CA 3.113 57.923 54.840 -0.049 0.000 0.748 214 L CB -0.880 41.166 42.059 -0.022 0.000 0.891 214 L HN 0.410 nan 8.230 nan 0.000 0.431 215 T N -3.924 110.564 114.554 -0.110 0.000 2.978 215 T HA -0.139 4.266 4.350 0.091 0.000 0.262 215 T C 1.838 176.349 174.700 -0.314 0.000 1.063 215 T CA 0.993 62.979 62.100 -0.190 0.000 1.140 215 T CB -0.943 67.866 68.868 -0.099 0.000 0.886 215 T HN 0.295 nan 8.240 nan 0.000 0.470 216 F N 3.228 122.903 119.950 -0.459 0.000 2.113 216 F HA -0.041 4.540 4.527 0.090 0.000 0.297 216 F C 2.738 178.245 175.800 -0.488 0.000 1.103 216 F CA 1.664 59.359 58.000 -0.508 0.000 1.248 216 F CB -0.319 38.267 39.000 -0.690 0.000 0.999 216 F HN 0.309 nan 8.300 nan 0.000 0.475 217 S N -0.337 115.169 115.700 -0.325 0.000 2.419 217 S HA -0.241 4.283 4.470 0.091 0.000 0.233 217 S C 1.849 176.106 174.600 -0.572 0.000 1.016 217 S CA 1.346 59.240 58.200 -0.511 0.000 0.974 217 S CB -1.029 61.974 63.200 -0.328 0.000 0.786 217 S HN 0.549 nan 8.310 nan 0.000 0.492 218 N N 2.842 121.266 118.700 -0.461 0.000 2.084 218 N HA -0.203 4.592 4.740 0.091 0.000 0.190 218 N C 1.810 176.969 175.510 -0.585 0.000 1.030 218 N CA 1.997 54.780 53.050 -0.445 0.000 0.849 218 N CB -0.412 37.861 38.487 -0.356 0.000 1.012 218 N HN 0.814 nan 8.380 nan 0.000 0.423 219 E N 0.079 119.889 120.200 -0.651 0.000 2.150 219 E HA -0.151 4.253 4.350 0.091 0.000 0.193 219 E C 2.059 178.346 176.600 -0.522 0.000 0.985 219 E CA 0.752 56.857 56.400 -0.491 0.000 0.814 219 E CB -0.425 29.070 29.700 -0.343 0.000 0.752 219 E HN 0.400 nan 8.360 nan 0.000 0.466 220 L N 0.682 121.452 121.223 -0.754 0.000 2.056 220 L HA -0.125 4.270 4.340 0.091 0.000 0.207 220 L C 2.610 179.195 176.870 -0.476 0.000 1.078 220 L CA 1.062 55.431 54.840 -0.785 0.000 0.749 220 L CB -0.296 40.869 42.059 -1.490 0.000 0.901 220 L HN 0.142 nan 8.230 nan 0.000 0.433 221 I N -1.353 118.896 120.570 -0.535 0.000 2.286 221 I HA -0.247 3.977 4.170 0.091 0.000 0.245 221 I C 2.814 178.591 176.117 -0.568 0.000 1.104 221 I CA 0.917 61.873 61.300 -0.574 0.000 1.397 221 I CB -0.240 37.338 38.000 -0.704 0.000 1.072 221 I HN 0.159 nan 8.210 nan 0.000 0.417 222 S N 0.848 116.100 115.700 -0.746 0.000 2.365 222 S HA -0.277 4.247 4.470 0.091 0.000 0.225 222 S C 2.315 176.716 174.600 -0.333 0.000 1.039 222 S CA 1.707 59.421 58.200 -0.810 0.000 1.033 222 S CB -0.319 62.522 63.200 -0.598 0.000 0.887 222 S HN 0.304 nan 8.310 nan 0.000 0.447 223 R N 0.463 120.828 120.500 -0.225 0.000 2.091 223 R HA -0.133 4.262 4.340 0.091 0.000 0.238 223 R C 1.594 177.848 176.300 -0.075 0.000 1.136 223 R CA 2.041 58.077 56.100 -0.106 0.000 0.959 223 R CB -0.634 29.604 30.300 -0.104 0.000 0.856 223 R HN 0.418 nan 8.270 nan 0.000 0.437 224 D N 0.615 120.961 120.400 -0.090 0.000 2.104 224 D HA -0.167 4.528 4.640 0.091 0.000 0.194 224 D C 1.895 177.946 176.300 -0.415 0.000 0.994 224 D CA 1.155 55.071 54.000 -0.140 0.000 0.830 224 D CB -0.278 40.585 40.800 0.106 0.000 0.959 224 D HN 0.290 nan 8.370 nan 0.000 0.452 225 E N 0.544 120.633 120.200 -0.185 0.000 2.118 225 E HA -0.131 4.274 4.350 0.091 0.000 0.195 225 E C 2.274 178.935 176.600 0.102 0.000 0.992 225 E CA 1.055 57.474 56.400 0.032 0.000 0.804 225 E CB -0.708 29.125 29.700 0.221 0.000 0.741 225 E HN 0.365 nan 8.360 nan 0.000 0.458 226 G N 1.626 110.461 108.800 0.059 0.000 2.476 226 G HA2 -0.271 3.743 3.960 0.091 0.000 0.218 226 G HA3 -0.271 3.743 3.960 0.091 0.000 0.218 226 G C 1.675 176.680 174.900 0.174 0.000 1.164 226 G CA 0.969 46.137 45.100 0.113 0.000 0.768 226 G HN 0.250 nan 8.290 nan 0.000 0.560 227 L N -0.134 121.193 121.223 0.173 0.000 2.093 227 L HA 0.037 4.431 4.340 0.091 0.000 0.208 227 L C 2.716 179.866 176.870 0.467 0.000 1.085 227 L CA 1.904 56.958 54.840 0.357 0.000 0.755 227 L CB -0.511 41.763 42.059 0.357 0.000 0.904 227 L HN 0.448 nan 8.230 nan 0.000 0.435 228 H N -2.042 117.237 119.070 0.349 0.000 2.353 228 H HA -0.140 4.470 4.556 0.090 0.000 0.300 228 H C 1.964 177.421 175.328 0.214 0.000 1.090 228 H CA 1.325 57.581 56.048 0.347 0.000 1.327 228 H CB -0.147 29.812 29.762 0.328 0.000 1.383 228 H HN 0.344 nan 8.280 nan 0.000 0.508 229 T N 0.790 115.519 114.554 0.292 0.000 2.652 229 T HA -0.155 4.250 4.350 0.091 0.000 0.267 229 T C 1.434 176.175 174.700 0.068 0.000 1.039 229 T CA 1.646 63.843 62.100 0.162 0.000 1.153 229 T CB -0.343 68.614 68.868 0.148 0.000 0.863 229 T HN 0.377 nan 8.240 nan 0.000 0.428 230 D N 0.454 120.906 120.400 0.088 0.000 2.149 230 D HA -0.059 4.636 4.640 0.091 0.000 0.198 230 D C 1.675 177.785 176.300 -0.317 0.000 0.990 230 D CA 0.686 54.704 54.000 0.030 0.000 0.839 230 D CB -0.467 40.508 40.800 0.293 0.000 0.948 230 D HN 0.371 nan 8.370 nan 0.000 0.460 231 F N 1.869 121.367 119.950 -0.754 0.000 2.146 231 F HA -0.125 4.457 4.527 0.091 0.000 0.298 231 F C 1.888 177.314 175.800 -0.623 0.000 1.096 231 F CA 1.087 58.343 58.000 -1.239 0.000 1.275 231 F CB -0.139 37.965 39.000 -1.494 0.000 1.008 231 F HN -0.153 nan 8.300 nan 0.000 0.480 232 N N 0.118 118.648 118.700 -0.285 0.000 2.205 232 N HA -0.203 4.591 4.740 0.091 0.000 0.186 232 N C 1.991 177.365 175.510 -0.227 0.000 1.015 232 N CA 1.675 54.578 53.050 -0.245 0.000 0.862 232 N CB -0.883 37.541 38.487 -0.105 0.000 0.986 232 N HN 0.365 nan 8.380 nan 0.000 0.429 233 C N 0.697 119.887 119.300 -0.185 0.000 2.453 233 C HA -0.032 4.482 4.460 0.091 0.000 0.277 233 C C 2.797 177.737 174.990 -0.084 0.000 1.262 233 C CA -0.088 58.876 59.018 -0.090 0.000 1.718 233 C CB -1.201 26.511 27.740 -0.046 0.000 2.031 233 C HN 0.394 nan 8.230 nan 0.000 0.480 234 L N 1.289 122.381 121.223 -0.219 0.000 1.990 234 L HA -0.144 4.250 4.340 0.091 0.000 0.213 234 L C 2.290 179.012 176.870 -0.247 0.000 1.072 234 L CA 2.122 56.829 54.840 -0.221 0.000 0.755 234 L CB -0.795 41.073 42.059 -0.318 0.000 0.889 234 L HN 0.191 nan 8.230 nan 0.000 0.432 235 I N -0.985 119.321 120.570 -0.439 0.000 2.208 235 I HA -0.336 3.889 4.170 0.091 0.000 0.245 235 I C 2.530 178.632 176.117 -0.025 0.000 1.097 235 I CA 1.658 62.792 61.300 -0.277 0.000 1.363 235 I CB -1.573 36.232 38.000 -0.326 0.000 1.051 235 I HN 0.412 nan 8.210 nan 0.000 0.413 236 Y N 2.271 122.495 120.300 -0.126 0.000 2.165 236 Y HA -0.293 4.312 4.550 0.091 0.000 0.286 236 Y C 2.969 178.854 175.900 -0.025 0.000 1.155 236 Y CA 1.975 60.044 58.100 -0.053 0.000 1.164 236 Y CB -0.398 38.012 38.460 -0.083 0.000 0.978 236 Y HN 0.302 nan 8.280 nan 0.000 0.513 237 S N -0.464 115.229 115.700 -0.011 0.000 2.469 237 S HA -0.159 4.366 4.470 0.091 0.000 0.238 237 S C 1.654 176.211 174.600 -0.071 0.000 0.998 237 S CA 1.389 59.553 58.200 -0.060 0.000 0.957 237 S CB -0.898 62.305 63.200 0.005 0.000 0.764 237 S HN 0.529 nan 8.310 nan 0.000 0.514 238 L N 0.482 121.674 121.223 -0.053 0.000 2.591 238 L HA 0.363 4.758 4.340 0.091 0.000 0.228 238 L C 0.328 177.184 176.870 -0.022 0.000 1.133 238 L CA -0.050 54.785 54.840 -0.008 0.000 0.880 238 L CB -0.215 41.856 42.059 0.021 0.000 1.033 238 L HN 0.273 nan 8.230 nan 0.000 0.450 239 L N 0.393 121.565 121.223 -0.084 0.000 2.319 239 L HA 0.177 4.572 4.340 0.091 0.000 0.280 239 L C 1.695 178.502 176.870 -0.105 0.000 1.099 239 L CA -0.152 54.636 54.840 -0.087 0.000 0.828 239 L CB 1.116 43.097 42.059 -0.130 0.000 1.150 239 L HN 0.151 nan 8.230 nan 0.000 0.442 240 E N 3.341 123.508 120.200 -0.056 0.000 2.072 240 E HA -0.154 4.250 4.350 0.091 0.000 0.191 240 E C 0.636 177.202 176.600 -0.055 0.000 0.985 240 E CA 1.199 57.572 56.400 -0.046 0.000 0.801 240 E CB -0.613 29.073 29.700 -0.024 0.000 0.750 240 E HN 0.820 nan 8.360 nan 0.000 0.452 241 N N 1.272 119.944 118.700 -0.048 0.000 2.469 241 N HA 0.191 4.986 4.740 0.091 0.000 0.239 241 N C -0.655 174.815 175.510 -0.067 0.000 1.053 241 N CA -0.475 52.554 53.050 -0.036 0.000 0.937 241 N CB 1.239 39.725 38.487 -0.002 0.000 1.163 241 N HN 0.054 nan 8.380 nan 0.000 0.509 242 K N 1.625 121.974 120.400 -0.085 0.000 2.154 242 K HA 0.248 4.622 4.320 0.091 0.000 0.264 242 K C 0.116 176.735 176.600 0.033 0.000 1.008 242 K CA -0.778 55.449 56.287 -0.100 0.000 0.937 242 K CB 1.179 33.625 32.500 -0.091 0.000 1.002 242 K HN 0.238 nan 8.250 nan 0.000 0.469 243 L N 3.185 124.493 121.223 0.142 0.000 2.483 243 L HA 0.112 4.507 4.340 0.091 0.000 0.276 243 L C -1.905 175.026 176.870 0.102 0.000 1.213 243 L CA -1.472 53.454 54.840 0.144 0.000 0.843 243 L CB -0.772 41.399 42.059 0.187 0.000 1.107 243 L HN 0.436 nan 8.230 nan 0.000 0.487 244 P HA 0.050 nan 4.420 nan 0.000 0.265 244 P C 0.323 177.649 177.300 0.043 0.000 1.193 244 P CA -0.055 63.075 63.100 0.050 0.000 0.765 244 P CB 0.368 32.095 31.700 0.044 0.000 0.823 245 E N 1.316 121.534 120.200 0.031 0.000 2.219 245 E HA -0.263 4.142 4.350 0.091 0.000 0.198 245 E C 1.495 178.089 176.600 -0.009 0.000 0.998 245 E CA 0.979 57.386 56.400 0.011 0.000 0.818 245 E CB 0.017 29.719 29.700 0.003 0.000 0.741 245 E HN 0.621 nan 8.360 nan 0.000 0.477 246 E N 0.404 120.607 120.200 0.005 0.000 2.152 246 E HA -0.120 4.284 4.350 0.091 0.000 0.192 246 E C 1.959 178.567 176.600 0.013 0.000 0.983 246 E CA 0.636 57.039 56.400 0.005 0.000 0.818 246 E CB 0.371 30.083 29.700 0.020 0.000 0.758 246 E HN 0.109 nan 8.360 nan 0.000 0.467 247 V N 0.400 120.327 119.914 0.022 0.000 2.407 247 V HA -0.172 4.003 4.120 0.091 0.000 0.245 247 V C 2.445 178.485 176.094 -0.089 0.000 1.041 247 V CA 0.922 63.239 62.300 0.029 0.000 1.040 247 V CB -0.149 31.715 31.823 0.070 0.000 0.671 247 V HN 0.118 nan 8.190 nan 0.000 0.455 248 V N 0.080 119.937 119.914 -0.094 0.000 2.332 248 V HA -0.352 3.823 4.120 0.091 0.000 0.248 248 V C 2.493 178.487 176.094 -0.167 0.000 1.055 248 V CA 2.210 64.409 62.300 -0.168 0.000 1.038 248 V CB -0.843 30.904 31.823 -0.127 0.000 0.651 248 V HN 0.581 nan 8.190 nan 0.000 0.450 249 Q N -0.168 119.566 119.800 -0.112 0.000 2.119 249 Q HA -0.179 4.215 4.340 0.091 0.000 0.201 249 Q C 2.229 178.184 176.000 -0.075 0.000 0.972 249 Q CA 1.538 57.276 55.803 -0.110 0.000 0.847 249 Q CB -0.260 28.412 28.738 -0.110 0.000 0.903 249 Q HN 0.633 nan 8.270 nan 0.000 0.433 250 N N 0.809 119.489 118.700 -0.033 0.000 2.084 250 N HA -0.114 4.681 4.740 0.091 0.000 0.190 250 N C 1.811 177.344 175.510 0.038 0.000 1.030 250 N CA 1.074 54.165 53.050 0.068 0.000 0.849 250 N CB -0.237 38.367 38.487 0.195 0.000 1.012 250 N HN 0.243 nan 8.380 nan 0.000 0.423 251 I N 0.415 120.797 120.570 -0.313 0.000 2.151 251 I HA -0.263 3.961 4.170 0.091 0.000 0.243 251 I C 2.062 178.146 176.117 -0.055 0.000 1.080 251 I CA 1.059 61.981 61.300 -0.630 0.000 1.339 251 I CB -0.395 37.034 38.000 -0.952 0.000 1.039 251 I HN -0.062 nan 8.210 nan 0.000 0.409 252 V N 0.573 120.449 119.914 -0.063 0.000 2.379 252 V HA -0.204 3.970 4.120 0.091 0.000 0.245 252 V C 2.393 178.543 176.094 0.093 0.000 1.044 252 V CA 1.651 63.954 62.300 0.005 0.000 1.036 252 V CB -0.590 31.209 31.823 -0.040 0.000 0.664 252 V HN 0.367 nan 8.190 nan 0.000 0.453 253 K N 0.031 120.496 120.400 0.108 0.000 2.057 253 K HA -0.201 4.174 4.320 0.091 0.000 0.207 253 K C 2.145 178.858 176.600 0.189 0.000 1.049 253 K CA 1.705 58.104 56.287 0.187 0.000 0.931 253 K CB -0.179 32.388 32.500 0.112 0.000 0.714 253 K HN 0.508 nan 8.250 nan 0.000 0.440 254 E N 0.524 120.871 120.200 0.245 0.000 2.110 254 E HA -0.174 4.231 4.350 0.091 0.000 0.193 254 E C 2.008 178.684 176.600 0.128 0.000 0.988 254 E CA 1.048 57.650 56.400 0.338 0.000 0.804 254 E CB -0.071 30.034 29.700 0.675 0.000 0.745 254 E HN 0.343 nan 8.360 nan 0.000 0.458 255 A N 0.626 123.426 122.820 -0.033 0.000 1.933 255 A HA -0.136 4.239 4.320 0.091 0.000 0.218 255 A C 2.436 179.846 177.584 -0.289 0.000 1.175 255 A CA 1.004 52.723 52.037 -0.530 0.000 0.628 255 A CB -0.527 18.174 19.000 -0.499 0.000 0.814 255 A HN 0.124 nan 8.150 nan 0.000 0.444 256 V N 0.325 120.175 119.914 -0.108 0.000 2.295 256 V HA -0.217 3.957 4.120 0.091 0.000 0.246 256 V C 2.584 178.631 176.094 -0.078 0.000 1.049 256 V CA 2.159 64.404 62.300 -0.092 0.000 1.024 256 V CB -0.671 31.125 31.823 -0.044 0.000 0.648 256 V HN 0.512 nan 8.190 nan 0.000 0.447 257 E N -0.004 120.183 120.200 -0.021 0.000 2.118 257 E HA -0.168 4.237 4.350 0.091 0.000 0.195 257 E C 2.296 178.878 176.600 -0.031 0.000 0.992 257 E CA 1.214 57.615 56.400 0.000 0.000 0.804 257 E CB -0.626 29.109 29.700 0.059 0.000 0.741 257 E HN 0.478 nan 8.360 nan 0.000 0.458 258 V N 1.228 121.089 119.914 -0.088 0.000 2.295 258 V HA -0.259 3.916 4.120 0.091 0.000 0.246 258 V C 2.470 178.497 176.094 -0.112 0.000 1.049 258 V CA 2.152 64.381 62.300 -0.119 0.000 1.024 258 V CB -0.438 31.223 31.823 -0.270 0.000 0.648 258 V HN 0.207 nan 8.190 nan 0.000 0.447 259 E N 0.287 120.399 120.200 -0.146 0.000 2.106 259 E HA -0.172 4.232 4.350 0.091 0.000 0.192 259 E C 2.344 178.914 176.600 -0.050 0.000 0.984 259 E CA 1.289 57.628 56.400 -0.102 0.000 0.806 259 E CB -0.228 29.407 29.700 -0.108 0.000 0.750 259 E HN 0.421 nan 8.360 nan 0.000 0.458 260 R N -0.043 120.424 120.500 -0.055 0.000 2.120 260 R HA -0.084 4.311 4.340 0.091 0.000 0.234 260 R C 2.464 178.741 176.300 -0.039 0.000 1.123 260 R CA 1.364 57.438 56.100 -0.044 0.000 0.975 260 R CB -0.401 29.872 30.300 -0.046 0.000 0.866 260 R HN 0.302 nan 8.270 nan 0.000 0.446 261 S N -0.271 115.415 115.700 -0.023 0.000 2.507 261 S HA -0.124 4.400 4.470 0.091 0.000 0.235 261 S C 1.452 176.056 174.600 0.007 0.000 0.988 261 S CA 0.714 58.910 58.200 -0.006 0.000 0.944 261 S CB -0.169 63.040 63.200 0.015 0.000 0.762 261 S HN 0.333 nan 8.310 nan 0.000 0.526 262 F N 1.126 120.944 119.950 -0.220 0.000 2.387 262 F HA 0.506 5.083 4.527 0.084 0.000 0.278 262 F C 0.439 176.065 175.800 -0.290 0.000 1.010 262 F CA -0.927 56.855 58.000 -0.363 0.000 1.236 262 F CB -0.334 38.233 39.000 -0.722 0.000 1.137 262 F HN 0.161 nan 8.300 nan 0.000 0.604 263 I N 1.444 121.785 120.570 -0.381 0.000 2.436 263 I HA 0.127 4.352 4.170 0.091 0.000 0.289 263 I C 0.021 176.004 176.117 -0.222 0.000 1.083 263 I CA -0.018 61.016 61.300 -0.444 0.000 1.372 263 I CB -0.371 37.526 38.000 -0.171 0.000 1.408 263 I HN 0.531 nan 8.210 nan 0.000 0.516 264 c N 4.317 122.787 118.600 -0.218 0.000 4.529 264 c HA -0.091 4.533 4.570 0.091 0.000 0.296 264 c C 1.076 175.096 174.090 -0.116 0.000 1.353 264 c CA 1.031 57.290 56.329 -0.117 0.000 2.011 264 c CB -3.180 39.293 42.510 -0.062 0.000 1.235 264 c HN 1.022 nan 8.230 nan 0.000 0.784 265 E N -2.415 117.689 120.200 -0.160 0.000 3.151 265 E HA 0.180 4.584 4.350 0.091 0.000 0.246 265 E C 1.354 177.890 176.600 -0.108 0.000 1.150 265 E CA 0.703 57.039 56.400 -0.106 0.000 1.806 265 E CB -0.758 28.898 29.700 -0.072 0.000 2.295 265 E HN 0.375 nan 8.360 nan 0.000 1.000 266 S N -0.642 114.966 115.700 -0.153 0.000 2.478 266 S HA 0.318 4.843 4.470 0.091 0.000 0.222 266 S C 0.176 174.661 174.600 -0.193 0.000 1.008 266 S CA 0.687 58.826 58.200 -0.102 0.000 0.928 266 S CB 0.207 63.427 63.200 0.033 0.000 0.781 266 S HN 0.335 nan 8.310 nan 0.000 0.518 267 L N 2.450 123.451 121.223 -0.370 0.000 2.490 267 L HA 0.478 4.872 4.340 0.091 0.000 0.256 267 L C -3.071 173.702 176.870 -0.161 0.000 1.089 267 L CA -2.162 52.466 54.840 -0.352 0.000 0.916 267 L CB 1.276 42.855 42.059 -0.799 0.000 1.188 267 L HN -0.204 nan 8.230 nan 0.000 0.476 268 P HA 0.194 nan 4.420 nan 0.000 0.271 268 P C 0.073 177.381 177.300 0.013 0.000 1.220 268 P CA -0.177 62.903 63.100 -0.034 0.000 0.768 268 P CB 0.798 32.465 31.700 -0.054 0.000 0.848 269 c N 0.669 119.224 118.600 -0.075 0.000 3.019 269 c HA 0.112 4.737 4.570 0.091 0.000 0.295 269 c C 1.881 175.770 174.090 -0.335 0.000 1.256 269 c CA 0.052 56.221 56.329 -0.266 0.000 1.706 269 c CB -0.899 41.447 42.510 -0.273 0.000 2.153 269 c HN 0.530 nan 8.230 nan 0.000 0.618 270 D N 2.274 122.549 120.400 -0.209 0.000 2.097 270 D HA -0.079 4.615 4.640 0.091 0.000 0.195 270 D C 2.534 178.734 176.300 -0.167 0.000 0.989 270 D CA 1.923 55.812 54.000 -0.184 0.000 0.827 270 D CB -0.195 40.536 40.800 -0.115 0.000 0.966 270 D HN 0.383 nan 8.370 nan 0.000 0.456 271 L N -0.017 121.125 121.223 -0.136 0.000 2.189 271 L HA -0.079 4.316 4.340 0.091 0.000 0.214 271 L C 2.219 179.015 176.870 -0.125 0.000 1.097 271 L CA 1.613 56.388 54.840 -0.107 0.000 0.764 271 L CB -1.154 40.854 42.059 -0.086 0.000 0.900 271 L HN 0.126 nan 8.230 nan 0.000 0.436 272 I N -0.460 119.986 120.570 -0.207 0.000 3.728 272 I HA 0.410 4.635 4.170 0.091 0.000 0.307 272 I C 1.841 177.826 176.117 -0.220 0.000 1.276 272 I CA 1.011 62.170 61.300 -0.236 0.000 1.285 272 I CB 0.303 38.050 38.000 -0.422 0.000 1.038 272 I HN 0.499 nan 8.210 nan 0.000 0.445 273 G N -0.496 108.161 108.800 -0.240 0.000 2.231 273 G HA2 -0.210 3.804 3.960 0.091 0.000 0.206 273 G HA3 -0.210 3.804 3.960 0.091 0.000 0.206 273 G C 0.622 175.249 174.900 -0.454 0.000 0.996 273 G CA -0.158 44.862 45.100 -0.135 0.000 0.645 273 G HN 0.175 nan 8.290 nan 0.000 0.498 274 M N 0.347 119.408 119.600 -0.898 0.000 2.114 274 M HA 0.370 4.904 4.480 0.091 0.000 0.293 274 M C 0.234 176.257 176.300 -0.462 0.000 1.201 274 M CA -0.292 54.348 55.300 -1.100 0.000 1.107 274 M CB 0.538 32.440 32.600 -1.165 0.000 1.405 274 M HN 0.147 nan 8.290 nan 0.000 0.486 275 N N 0.181 118.721 118.700 -0.268 0.000 2.483 275 N HA 0.142 4.936 4.740 0.091 0.000 0.267 275 N C 0.185 175.691 175.510 -0.008 0.000 0.998 275 N CA 0.012 53.022 53.050 -0.067 0.000 0.918 275 N CB 1.556 40.075 38.487 0.054 0.000 1.215 275 N HN 0.685 nan 8.380 nan 0.000 0.500 276 S N 3.711 119.384 115.700 -0.045 0.000 2.370 276 S HA -0.203 4.321 4.470 0.091 0.000 0.226 276 S C 1.846 176.447 174.600 0.001 0.000 1.033 276 S CA 1.638 59.823 58.200 -0.026 0.000 1.011 276 S CB 0.016 63.188 63.200 -0.047 0.000 0.852 276 S HN 0.703 nan 8.310 nan 0.000 0.457 277 R N 0.893 121.391 120.500 -0.004 0.000 2.092 277 R HA 0.141 4.536 4.340 0.091 0.000 0.231 277 R C 2.177 178.465 176.300 -0.019 0.000 1.119 277 R CA 1.689 57.783 56.100 -0.011 0.000 0.970 277 R CB -0.781 29.511 30.300 -0.013 0.000 0.864 277 R HN 0.527 nan 8.270 nan 0.000 0.440 278 L N -0.227 120.996 121.223 0.001 0.000 2.156 278 L HA -0.014 4.380 4.340 0.091 0.000 0.208 278 L C 2.395 179.244 176.870 -0.035 0.000 1.095 278 L CA 0.811 55.599 54.840 -0.086 0.000 0.770 278 L CB -0.442 41.584 42.059 -0.055 0.000 0.914 278 L HN 0.269 nan 8.230 nan 0.000 0.439 279 M N 0.538 120.238 119.600 0.168 0.000 2.082 279 M HA -0.210 4.325 4.480 0.091 0.000 0.258 279 M C 2.477 178.853 176.300 0.128 0.000 1.069 279 M CA 2.096 57.533 55.300 0.229 0.000 1.102 279 M CB -0.392 32.307 32.600 0.166 0.000 1.336 279 M HN 0.169 nan 8.290 nan 0.000 0.404 280 S N -0.626 115.089 115.700 0.025 0.000 2.399 280 S HA -0.215 4.310 4.470 0.091 0.000 0.231 280 S C 1.883 176.424 174.600 -0.098 0.000 1.022 280 S CA 1.418 59.591 58.200 -0.046 0.000 0.983 280 S CB -0.639 62.525 63.200 -0.061 0.000 0.803 280 S HN 0.667 nan 8.310 nan 0.000 0.480 281 Q N -0.201 119.546 119.800 -0.088 0.000 2.172 281 Q HA -0.126 4.268 4.340 0.091 0.000 0.200 281 Q C 1.947 177.876 176.000 -0.118 0.000 0.964 281 Q CA 1.008 56.736 55.803 -0.125 0.000 0.855 281 Q CB -0.169 28.485 28.738 -0.140 0.000 0.918 281 Q HN 0.723 nan 8.270 nan 0.000 0.444 282 Y N 0.603 120.790 120.300 -0.188 0.000 2.263 282 Y HA -0.130 4.474 4.550 0.091 0.000 0.292 282 Y C 1.703 177.633 175.900 0.050 0.000 1.130 282 Y CA 1.365 59.401 58.100 -0.107 0.000 1.179 282 Y CB -0.098 38.310 38.460 -0.087 0.000 0.998 282 Y HN 0.062 nan 8.280 nan 0.000 0.532 283 I N 0.326 120.801 120.570 -0.159 0.000 2.252 283 I HA -0.266 3.959 4.170 0.091 0.000 0.245 283 I C 2.230 178.138 176.117 -0.349 0.000 1.102 283 I CA 1.632 62.795 61.300 -0.228 0.000 1.385 283 I CB -0.458 37.488 38.000 -0.089 0.000 1.064 283 I HN 0.256 nan 8.210 nan 0.000 0.414 284 E N 0.567 120.502 120.200 -0.441 0.000 2.085 284 E HA -0.280 4.125 4.350 0.091 0.000 0.194 284 E C 2.091 178.505 176.600 -0.310 0.000 0.994 284 E CA 1.621 57.598 56.400 -0.704 0.000 0.801 284 E CB -0.291 28.948 29.700 -0.768 0.000 0.743 284 E HN 0.475 nan 8.360 nan 0.000 0.453 285 F N 1.276 121.025 119.950 -0.335 0.000 2.095 285 F HA -0.225 4.356 4.527 0.090 0.000 0.298 285 F C 2.151 177.804 175.800 -0.246 0.000 1.104 285 F CA 1.141 58.991 58.000 -0.250 0.000 1.232 285 F CB -0.325 38.511 39.000 -0.274 0.000 0.987 285 F HN -0.218 nan 8.300 nan 0.000 0.475 286 V N 0.586 120.213 119.914 -0.479 0.000 2.358 286 V HA -0.274 3.900 4.120 0.091 0.000 0.246 286 V C 2.751 178.656 176.094 -0.316 0.000 1.047 286 V CA 1.765 63.790 62.300 -0.458 0.000 1.035 286 V CB -1.317 30.314 31.823 -0.320 0.000 0.658 286 V HN 0.529 nan 8.190 nan 0.000 0.452 287 A N -0.486 122.198 122.820 -0.226 0.000 1.902 287 A HA -0.244 4.130 4.320 0.091 0.000 0.217 287 A C 2.003 179.561 177.584 -0.043 0.000 1.181 287 A CA 1.983 53.974 52.037 -0.077 0.000 0.623 287 A CB -0.591 18.434 19.000 0.042 0.000 0.818 287 A HN 0.521 nan 8.150 nan 0.000 0.443 288 D N -0.924 119.443 120.400 -0.055 0.000 2.178 288 D HA -0.121 4.573 4.640 0.091 0.000 0.202 288 D C 2.072 178.265 176.300 -0.179 0.000 0.974 288 D CA 1.013 54.965 54.000 -0.079 0.000 0.841 288 D CB -0.246 40.515 40.800 -0.065 0.000 0.953 288 D HN 0.508 nan 8.370 nan 0.000 0.478 289 R N 0.033 120.341 120.500 -0.320 0.000 2.115 289 R HA -0.093 4.302 4.340 0.091 0.000 0.230 289 R C 2.144 178.342 176.300 -0.170 0.000 1.111 289 R CA 0.559 56.477 56.100 -0.303 0.000 0.976 289 R CB -0.243 29.761 30.300 -0.493 0.000 0.870 289 R HN 0.109 nan 8.270 nan 0.000 0.445 290 L N 1.125 122.259 121.223 -0.149 0.000 2.027 290 L HA -0.120 4.274 4.340 0.091 0.000 0.206 290 L C 2.018 178.832 176.870 -0.093 0.000 1.074 290 L CA 1.609 56.391 54.840 -0.097 0.000 0.745 290 L CB -0.470 41.541 42.059 -0.080 0.000 0.898 290 L HN 0.208 nan 8.230 nan 0.000 0.433 291 L N -0.202 120.964 121.223 -0.095 0.000 2.013 291 L HA -0.262 4.132 4.340 0.091 0.000 0.212 291 L C 2.640 179.468 176.870 -0.070 0.000 1.073 291 L CA 2.079 56.863 54.840 -0.093 0.000 0.753 291 L CB -0.810 41.190 42.059 -0.099 0.000 0.890 291 L HN 0.530 nan 8.230 nan 0.000 0.432 292 E N -0.855 119.306 120.200 -0.066 0.000 2.208 292 E HA -0.234 4.171 4.350 0.091 0.000 0.193 292 E C 2.314 178.902 176.600 -0.022 0.000 0.988 292 E CA 1.244 57.621 56.400 -0.039 0.000 0.828 292 E CB -0.440 29.237 29.700 -0.038 0.000 0.763 292 E HN 0.493 nan 8.360 nan 0.000 0.478 293 C N 0.643 119.923 119.300 -0.033 0.000 2.435 293 C HA 0.069 4.584 4.460 0.091 0.000 0.279 293 C C 2.220 177.210 174.990 -0.001 0.000 1.321 293 C CA 0.358 59.369 59.018 -0.012 0.000 1.752 293 C CB -0.975 26.753 27.740 -0.020 0.000 1.959 293 C HN 0.521 nan 8.230 nan 0.000 0.500 294 L N 0.728 121.932 121.223 -0.032 0.000 2.612 294 L HA 0.223 4.617 4.340 0.091 0.000 0.230 294 L C 1.794 178.705 176.870 0.069 0.000 1.140 294 L CA 0.876 55.701 54.840 -0.024 0.000 0.896 294 L CB -0.733 41.212 42.059 -0.190 0.000 1.065 294 L HN 0.577 nan 8.230 nan 0.000 0.447 295 G N -0.324 108.503 108.800 0.045 0.000 2.147 295 G HA2 -0.259 3.755 3.960 0.091 0.000 0.244 295 G HA3 -0.259 3.755 3.960 0.091 0.000 0.244 295 G C 0.217 175.137 174.900 0.034 0.000 1.005 295 G CA 0.334 45.465 45.100 0.052 0.000 0.713 295 G HN 0.338 nan 8.290 nan 0.000 0.515 296 S N 1.199 116.901 115.700 0.003 0.000 2.651 296 S HA 0.729 5.253 4.470 0.091 0.000 0.291 296 S C -1.974 172.610 174.600 -0.027 0.000 1.141 296 S CA -1.004 57.186 58.200 -0.016 0.000 1.027 296 S CB 2.125 65.297 63.200 -0.046 0.000 1.043 296 S HN 0.273 nan 8.310 nan 0.000 0.530 297 P HA 0.146 nan 4.420 nan 0.000 0.268 297 P C -0.854 176.400 177.300 -0.076 0.000 1.205 297 P CA -0.283 62.802 63.100 -0.026 0.000 0.771 297 P CB 0.286 31.982 31.700 -0.008 0.000 0.858 298 K N 1.893 122.244 120.400 -0.081 0.000 2.469 298 K HA 0.055 4.430 4.320 0.091 0.000 0.274 298 K C 1.255 177.630 176.600 -0.375 0.000 0.983 298 K CA 0.378 56.545 56.287 -0.199 0.000 0.974 298 K CB 0.022 32.419 32.500 -0.171 0.000 0.913 298 K HN 0.506 nan 8.250 nan 0.000 0.493 299 I N -2.910 117.336 120.570 -0.541 0.000 4.526 299 I HA 0.160 4.385 4.170 0.091 0.000 0.330 299 I C 0.492 176.185 176.117 -0.706 0.000 1.323 299 I CA -0.048 60.888 61.300 -0.607 0.000 1.218 299 I CB 0.349 38.004 38.000 -0.576 0.000 1.233 299 I HN 0.360 nan 8.210 nan 0.000 0.430 300 F N 1.135 120.802 119.950 -0.471 0.000 2.514 300 F HA 0.299 4.881 4.527 0.092 0.000 0.281 300 F C 1.302 176.999 175.800 -0.171 0.000 1.060 300 F CA 0.388 58.249 58.000 -0.232 0.000 1.397 300 F CB -0.172 38.744 39.000 -0.141 0.000 1.129 300 F HN 0.070 nan 8.300 nan 0.000 0.620 301 H N -1.595 117.582 119.070 0.179 0.000 3.366 301 H HA -0.159 4.452 4.556 0.091 0.000 0.233 301 H C 0.737 176.132 175.328 0.112 0.000 1.102 301 H CA 0.432 56.545 56.048 0.110 0.000 1.184 301 H CB -2.062 27.739 29.762 0.065 0.000 1.216 301 H HN 0.234 nan 8.280 nan 0.000 0.317 302 A N 1.916 124.847 122.820 0.185 0.000 2.511 302 A HA 0.300 4.675 4.320 0.091 0.000 0.242 302 A C 0.826 178.505 177.584 0.159 0.000 1.069 302 A CA 0.180 52.286 52.037 0.115 0.000 0.763 302 A CB 0.516 19.534 19.000 0.030 0.000 1.001 302 A HN 0.302 nan 8.150 nan 0.000 0.498 303 K N 1.482 121.927 120.400 0.075 0.000 2.106 303 K HA 0.188 4.563 4.320 0.091 0.000 0.246 303 K C -0.202 176.277 176.600 -0.202 0.000 0.987 303 K CA -0.936 55.366 56.287 0.024 0.000 0.904 303 K CB 0.732 33.213 32.500 -0.032 0.000 1.071 303 K HN 0.730 nan 8.250 nan 0.000 0.453 304 N N 2.917 121.257 118.700 -0.600 0.000 2.431 304 N HA 0.026 4.821 4.740 0.091 0.000 0.265 304 N C -1.688 173.506 175.510 -0.526 0.000 1.184 304 N CA -1.656 50.868 53.050 -0.876 0.000 0.943 304 N CB 0.677 38.251 38.487 -1.521 0.000 1.080 304 N HN 0.303 nan 8.380 nan 0.000 0.477 305 P HA 0.048 nan 4.420 nan 0.000 0.233 305 P C -0.689 176.330 177.300 -0.469 0.000 1.167 305 P CA 0.573 63.339 63.100 -0.557 0.000 0.770 305 P CB 0.108 31.346 31.700 -0.770 0.000 0.837 306 F N 0.187 119.907 119.950 -0.383 0.000 2.375 306 F HA 0.375 4.957 4.527 0.091 0.000 0.361 306 F C 1.791 177.235 175.800 -0.593 0.000 1.117 306 F CA -1.136 56.466 58.000 -0.663 0.000 1.037 306 F CB -0.656 37.509 39.000 -1.393 0.000 1.192 306 F HN -0.168 nan 8.300 nan 0.000 0.452 307 N N 3.481 122.115 118.700 -0.111 0.000 2.453 307 N HA -0.146 4.649 4.740 0.091 0.000 0.183 307 N C 1.269 176.776 175.510 -0.004 0.000 1.041 307 N CA 1.317 54.345 53.050 -0.037 0.000 0.900 307 N CB -0.679 37.848 38.487 0.066 0.000 0.961 307 N HN 0.757 nan 8.380 nan 0.000 0.443 308 W N -2.387 118.921 121.300 0.013 0.000 3.256 308 W HA 0.383 5.098 4.660 0.090 0.000 0.269 308 W C 0.456 176.897 176.519 -0.130 0.000 1.310 308 W CA -0.027 57.284 57.345 -0.057 0.000 1.673 308 W CB -0.383 29.032 29.460 -0.075 0.000 1.115 308 W HN 0.092 nan 8.180 nan 0.000 0.686 309 M N 0.880 120.227 119.600 -0.422 0.000 2.428 309 M HA 0.057 4.591 4.480 0.091 0.000 0.239 309 M C 0.895 177.071 176.300 -0.206 0.000 1.121 309 M CA 0.805 55.855 55.300 -0.417 0.000 1.019 309 M CB -0.524 31.747 32.600 -0.548 0.000 1.485 309 M HN -0.051 nan 8.290 nan 0.000 0.484 310 D N -0.230 120.089 120.400 -0.135 0.000 2.457 310 D HA 0.196 4.891 4.640 0.091 0.000 0.254 310 D C 0.934 177.200 176.300 -0.056 0.000 1.097 310 D CA 0.294 54.256 54.000 -0.063 0.000 0.870 310 D CB 0.747 41.551 40.800 0.007 0.000 1.253 310 D HN 0.144 nan 8.370 nan 0.000 0.500 311 L N 0.000 121.197 121.223 -0.044 0.000 2.949 311 L HA 0.000 4.394 4.340 0.091 0.000 0.249 311 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 311 L CB 0.000 42.071 42.059 0.019 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502