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 3nxk_1_E DATA FIRST_RESID 5 DATA SEQUENCE KSRIAILGTG GTIAGFXXXX XXXXXXXXXA IDIDVLIKAV PQIRDLADIS DATA SEQUENCE WEQIANIDSS NXCDEIWLRL AKKIAKLFAE GIDGVVITHG TDTXEETAYF DATA SEQUENCE LNLTIKSDKP VVLVGAXRPS TAISADGPKN LYNAVALVVN KEAKNKGVXV DATA SEQUENCE AINDKILSAR GVVKTHSLNV DAFSSPDFGD LGYIVDGKVF FYNNVIKAHT DATA SEQUENCE KNAPFDVSKL TSLPKVDILY SYSNDGSGVA AKALFEHGTK GIVVAGSGAG DATA SEQUENCE SIHKNQKDVL KELLKKGLKV VVSSRVVAGC VAVSDSDEKL GFISAEDLNP DATA SEQUENCE QKARVLLXLA LTKTSDPKKI QEYFLKY 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.604 176.600 0.007 0.000 0.988 5 K CA 0.000 56.290 56.287 0.006 0.000 0.838 5 K CB 0.000 32.505 32.500 0.009 0.000 1.064 6 S N 2.923 118.626 115.700 0.006 0.000 2.592 6 S HA 0.394 4.863 4.470 -0.001 0.000 0.271 6 S C -0.183 174.426 174.600 0.016 0.000 1.326 6 S CA -0.695 57.511 58.200 0.009 0.000 1.024 6 S CB 0.897 64.101 63.200 0.007 0.000 0.921 6 S HN 0.578 nan 8.310 nan 0.000 0.527 7 R N 1.591 122.105 120.500 0.023 0.000 2.204 7 R HA 0.413 4.752 4.340 -0.001 0.000 0.341 7 R C -0.760 175.562 176.300 0.037 0.000 1.035 7 R CA -0.394 55.721 56.100 0.026 0.000 0.887 7 R CB 0.340 30.654 30.300 0.023 0.000 1.114 7 R HN 0.527 nan 8.270 nan 0.000 0.473 8 I N 2.336 122.924 120.570 0.030 0.000 2.359 8 I HA 0.364 4.534 4.170 -0.001 0.000 0.294 8 I C 0.341 176.474 176.117 0.026 0.000 0.987 8 I CA -0.867 60.454 61.300 0.034 0.000 1.225 8 I CB 1.523 39.538 38.000 0.026 0.000 1.366 8 I HN 0.571 nan 8.210 nan 0.000 0.466 9 A N 7.971 130.799 122.820 0.013 0.000 2.287 9 A HA 0.764 5.083 4.320 -0.001 0.000 0.317 9 A C -0.379 177.214 177.584 0.014 0.000 1.220 9 A CA -0.505 51.532 52.037 -0.001 0.000 0.835 9 A CB 0.520 19.491 19.000 -0.047 0.000 1.180 9 A HN 0.627 nan 8.150 nan 0.000 0.500 10 I N 3.503 124.108 120.570 0.059 0.000 2.321 10 I HA 0.279 4.448 4.170 -0.001 0.000 0.291 10 I C -0.625 175.544 176.117 0.087 0.000 0.998 10 I CA -0.223 61.120 61.300 0.072 0.000 1.227 10 I CB 1.231 39.291 38.000 0.099 0.000 1.368 10 I HN 0.474 nan 8.210 nan 0.000 0.466 11 L N 5.984 127.239 121.223 0.054 0.000 2.282 11 L HA 0.562 4.902 4.340 -0.001 0.000 0.288 11 L C 0.658 177.566 176.870 0.064 0.000 1.033 11 L CA -0.560 54.313 54.840 0.056 0.000 0.807 11 L CB 1.473 43.546 42.059 0.024 0.000 1.209 11 L HN 0.651 nan 8.230 nan 0.000 0.423 12 G N 0.311 109.154 108.800 0.071 0.000 2.377 12 G HA2 0.446 4.405 3.960 -0.001 0.000 0.299 12 G HA3 0.446 4.405 3.960 -0.001 0.000 0.299 12 G C 0.613 175.532 174.900 0.032 0.000 1.150 12 G CA -0.031 45.100 45.100 0.051 0.000 0.847 12 G HN 0.720 nan 8.290 nan 0.000 0.501 13 T N -1.684 112.875 114.554 0.007 0.000 2.975 13 T HA 0.529 4.878 4.350 -0.001 0.000 0.261 13 T C 1.273 175.935 174.700 -0.062 0.000 0.984 13 T CA 1.013 63.092 62.100 -0.034 0.000 0.911 13 T CB 0.338 69.157 68.868 -0.081 0.000 1.127 13 T HN 2.088 nan 8.240 nan 0.000 0.514 14 G N 0.570 109.345 108.800 -0.041 0.000 2.456 14 G HA2 0.392 4.351 3.960 -0.001 0.000 0.204 14 G HA3 0.392 4.351 3.960 -0.001 0.000 0.204 14 G C 0.387 175.267 174.900 -0.032 0.000 1.193 14 G CA 0.129 45.208 45.100 -0.036 0.000 1.220 14 G HN 1.794 nan 8.290 nan 0.000 0.565 15 G N -2.682 106.099 108.800 -0.032 0.000 2.466 15 G HA2 0.224 4.184 3.960 -0.001 0.000 0.218 15 G HA3 0.224 4.184 3.960 -0.001 0.000 0.218 15 G C 0.812 175.730 174.900 0.029 0.000 1.237 15 G CA 1.185 46.285 45.100 0.000 0.000 0.954 15 G HN 1.952 nan 8.290 nan 0.000 0.580 16 T N 0.262 114.845 114.554 0.048 0.000 3.000 16 T HA 0.279 4.628 4.350 -0.001 0.000 0.248 16 T C 2.301 177.025 174.700 0.040 0.000 1.034 16 T CA 0.919 63.048 62.100 0.048 0.000 1.060 16 T CB 0.196 69.099 68.868 0.058 0.000 0.983 16 T HN 0.539 nan 8.240 nan 0.000 0.482 17 I N 1.376 121.971 120.570 0.042 0.000 2.756 17 I HA 0.022 4.191 4.170 -0.001 0.000 0.262 17 I C 1.653 177.784 176.117 0.023 0.000 1.225 17 I CA 0.603 61.922 61.300 0.031 0.000 1.472 17 I CB -0.035 37.986 38.000 0.034 0.000 1.094 17 I HN 0.159 nan 8.210 nan 0.000 0.454 18 A N 0.263 123.098 122.820 0.026 0.000 2.574 18 A HA 0.491 4.810 4.320 -0.001 0.000 0.283 18 A C 0.832 178.446 177.584 0.051 0.000 1.270 18 A CA -0.008 52.044 52.037 0.026 0.000 0.945 18 A CB -0.580 18.428 19.000 0.013 0.000 1.127 18 A HN 0.367 nan 8.150 nan 0.000 0.522 19 G N -0.848 107.984 108.800 0.055 0.000 2.476 19 G HA2 0.499 4.458 3.960 -0.001 0.000 0.269 19 G HA3 0.499 4.458 3.960 -0.001 0.000 0.269 19 G C -0.730 174.246 174.900 0.126 0.000 1.195 19 G CA -0.312 44.836 45.100 0.080 0.000 0.843 19 G HN 0.287 nan 8.290 nan 0.000 0.545 35 I N 1.079 121.658 120.570 0.015 0.000 2.689 35 I HA 0.370 4.539 4.170 -0.001 0.000 0.299 35 I C -1.356 174.744 176.117 -0.028 0.000 1.059 35 I CA -0.874 60.428 61.300 0.005 0.000 1.055 35 I CB 2.126 40.151 38.000 0.042 0.000 1.243 35 I HN 0.001 nan 8.210 nan 0.000 0.425 36 D N 4.084 124.448 120.400 -0.060 0.000 2.308 36 D HA 0.129 4.768 4.640 -0.001 0.000 0.251 36 D C 0.969 177.170 176.300 -0.166 0.000 1.127 36 D CA -0.157 53.782 54.000 -0.101 0.000 0.876 36 D CB 1.758 42.481 40.800 -0.128 0.000 1.176 36 D HN 0.371 nan 8.370 nan 0.000 0.446 37 I N 2.373 122.852 120.570 -0.151 0.000 2.300 37 I HA -0.306 3.863 4.170 -0.001 0.000 0.252 37 I C 1.580 177.453 176.117 -0.407 0.000 1.119 37 I CA 1.636 62.836 61.300 -0.167 0.000 1.384 37 I CB -0.034 37.962 38.000 -0.006 0.000 1.062 37 I HN 0.376 nan 8.210 nan 0.000 0.426 38 D N -0.612 119.321 120.400 -0.779 0.000 2.117 38 D HA -0.142 4.498 4.640 -0.001 0.000 0.198 38 D C 2.212 178.205 176.300 -0.512 0.000 0.982 38 D CA 1.495 54.825 54.000 -1.117 0.000 0.828 38 D CB -0.084 39.834 40.800 -1.470 0.000 0.967 38 D HN 0.235 nan 8.370 nan 0.000 0.464 39 V N 0.594 120.310 119.914 -0.331 0.000 2.255 39 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 39 V C 2.727 178.745 176.094 -0.128 0.000 1.051 39 V CA 1.474 63.667 62.300 -0.179 0.000 1.018 39 V CB -0.586 31.169 31.823 -0.113 0.000 0.641 39 V HN 0.293 nan 8.190 nan 0.000 0.445 40 L N -0.545 120.609 121.223 -0.115 0.000 2.261 40 L HA -0.161 4.179 4.340 -0.001 0.000 0.216 40 L C 2.016 178.852 176.870 -0.056 0.000 1.114 40 L CA 1.397 56.197 54.840 -0.066 0.000 0.777 40 L CB -0.402 41.628 42.059 -0.048 0.000 0.910 40 L HN 0.341 nan 8.230 nan 0.000 0.440 41 I N -1.121 119.394 120.570 -0.091 0.000 3.793 41 I HA -0.093 4.076 4.170 -0.001 0.000 0.315 41 I C 1.602 177.700 176.117 -0.032 0.000 1.275 41 I CA 0.496 61.766 61.300 -0.049 0.000 1.214 41 I CB -0.078 37.888 38.000 -0.057 0.000 1.018 41 I HN 0.174 nan 8.210 nan 0.000 0.439 42 K N 1.166 121.533 120.400 -0.054 0.000 2.361 42 K HA 0.262 4.582 4.320 -0.001 0.000 0.194 42 K C 1.684 178.272 176.600 -0.019 0.000 1.032 42 K CA 0.419 56.687 56.287 -0.032 0.000 1.048 42 K CB 0.376 32.847 32.500 -0.048 0.000 0.842 42 K HN 0.163 nan 8.250 nan 0.000 0.526 43 A N 0.956 123.763 122.820 -0.021 0.000 2.275 43 A HA 0.139 4.459 4.320 -0.001 0.000 0.212 43 A C 0.396 177.976 177.584 -0.008 0.000 1.201 43 A CA 0.143 52.171 52.037 -0.016 0.000 0.843 43 A CB 0.410 19.398 19.000 -0.019 0.000 0.873 43 A HN 0.027 nan 8.150 nan 0.000 0.492 44 V N 0.817 120.735 119.914 0.007 0.000 2.383 44 V HA 0.211 4.330 4.120 -0.001 0.000 0.261 44 V C -2.186 173.934 176.094 0.043 0.000 0.987 44 V CA -0.830 61.484 62.300 0.025 0.000 0.853 44 V CB 1.149 33.014 31.823 0.069 0.000 1.095 44 V HN 0.216 nan 8.190 nan 0.000 0.461 45 P HA -0.070 nan 4.420 nan 0.000 0.220 45 P C 1.404 178.733 177.300 0.049 0.000 1.152 45 P CA 0.665 63.781 63.100 0.026 0.000 0.812 45 P CB 0.500 32.205 31.700 0.007 0.000 0.792 46 Q N -0.527 119.299 119.800 0.043 0.000 2.541 46 Q HA 0.000 4.340 4.340 -0.001 0.000 0.215 46 Q C 1.843 177.968 176.000 0.209 0.000 0.977 46 Q CA 0.525 56.377 55.803 0.083 0.000 0.934 46 Q CB -1.030 27.702 28.738 -0.011 0.000 0.988 46 Q HN 0.197 nan 8.270 nan 0.000 0.521 47 I N -0.034 120.659 120.570 0.205 0.000 2.493 47 I HA -0.275 3.894 4.170 -0.001 0.000 0.254 47 I C 1.601 177.780 176.117 0.103 0.000 1.160 47 I CA 0.878 62.289 61.300 0.185 0.000 1.445 47 I CB 0.003 38.092 38.000 0.148 0.000 1.086 47 I HN 0.289 nan 8.210 nan 0.000 0.433 48 R N 0.269 120.822 120.500 0.089 0.000 2.148 48 R HA -0.128 4.211 4.340 -0.001 0.000 0.227 48 R C 1.407 177.743 176.300 0.059 0.000 1.103 48 R CA 1.234 57.374 56.100 0.067 0.000 0.983 48 R CB -0.510 29.826 30.300 0.060 0.000 0.874 48 R HN 0.337 nan 8.270 nan 0.000 0.451 49 D N 1.275 121.718 120.400 0.072 0.000 2.183 49 D HA -0.071 4.568 4.640 -0.001 0.000 0.203 49 D C 2.000 178.329 176.300 0.049 0.000 0.969 49 D CA 0.872 54.909 54.000 0.061 0.000 0.842 49 D CB -0.068 40.777 40.800 0.075 0.000 0.957 49 D HN 0.210 nan 8.370 nan 0.000 0.484 50 L N -0.102 121.149 121.223 0.047 0.000 2.056 50 L HA 0.065 4.404 4.340 -0.001 0.000 0.207 50 L C 1.123 177.991 176.870 -0.004 0.000 1.078 50 L CA 0.729 55.569 54.840 -0.000 0.000 0.749 50 L CB -0.106 41.911 42.059 -0.069 0.000 0.901 50 L HN -0.019 nan 8.230 nan 0.000 0.433 51 A N -1.524 121.301 122.820 0.009 0.000 2.581 51 A HA 0.367 4.686 4.320 -0.001 0.000 0.290 51 A C -1.691 175.908 177.584 0.025 0.000 1.119 51 A CA -0.606 51.438 52.037 0.011 0.000 0.670 51 A CB 0.980 19.981 19.000 0.002 0.000 1.280 51 A HN -0.033 nan 8.150 nan 0.000 0.425 52 D N 0.860 121.273 120.400 0.022 0.000 2.393 52 D HA 0.512 5.151 4.640 -0.001 0.000 0.232 52 D C -0.803 175.515 176.300 0.031 0.000 1.192 52 D CA 0.331 54.346 54.000 0.026 0.000 0.882 52 D CB -0.080 40.730 40.800 0.017 0.000 1.038 52 D HN 0.343 nan 8.370 nan 0.000 0.499 53 I N 2.486 123.086 120.570 0.050 0.000 2.392 53 I HA 0.290 4.459 4.170 -0.001 0.000 0.295 53 I C 0.315 176.479 176.117 0.079 0.000 0.985 53 I CA -0.220 61.124 61.300 0.074 0.000 1.221 53 I CB 1.610 39.674 38.000 0.107 0.000 1.366 53 I HN 0.364 nan 8.210 nan 0.000 0.467 54 S N 5.994 121.728 115.700 0.057 0.000 2.569 54 S HA 0.722 5.192 4.470 -0.001 0.000 0.280 54 S C -1.479 173.155 174.600 0.056 0.000 1.111 54 S CA -0.797 57.376 58.200 -0.044 0.000 0.887 54 S CB 1.781 64.898 63.200 -0.138 0.000 1.095 54 S HN 0.690 nan 8.310 nan 0.000 0.476 55 W N 0.702 121.998 121.300 -0.006 0.000 3.033 55 W HA 0.824 5.484 4.660 0.000 0.000 0.336 55 W C -1.161 175.352 176.519 -0.009 0.000 1.173 55 W CA -0.653 56.688 57.345 -0.007 0.000 1.185 55 W CB 1.098 30.558 29.460 -0.001 0.000 1.425 55 W HN 0.992 nan 8.180 nan 0.000 0.536 56 E N 1.670 122.038 120.200 0.280 0.000 2.347 56 E HA 0.140 4.489 4.350 -0.001 0.000 0.285 56 E C -1.743 174.960 176.600 0.172 0.000 0.925 56 E CA -0.556 55.947 56.400 0.173 0.000 0.779 56 E CB 2.520 32.232 29.700 0.021 0.000 1.233 56 E HN 0.400 nan 8.360 nan 0.000 0.414 57 Q N 4.649 124.552 119.800 0.171 0.000 2.295 57 Q HA 0.210 4.549 4.340 -0.001 0.000 0.259 57 Q C 0.409 176.447 176.000 0.063 0.000 0.976 57 Q CA 0.036 55.902 55.803 0.106 0.000 0.923 57 Q CB 0.772 29.567 28.738 0.096 0.000 1.185 57 Q HN 0.644 nan 8.270 nan 0.000 0.410 58 I N 1.710 122.308 120.570 0.046 0.000 2.494 58 I HA 0.275 4.445 4.170 -0.001 0.000 0.250 58 I C 0.589 176.718 176.117 0.020 0.000 1.112 58 I CA 0.793 62.112 61.300 0.031 0.000 1.438 58 I CB -0.927 37.093 38.000 0.034 0.000 1.111 58 I HN 0.620 nan 8.210 nan 0.000 0.431 59 A N 0.377 123.205 122.820 0.013 0.000 2.602 59 A HA 0.675 4.995 4.320 -0.001 0.000 0.290 59 A C -1.041 176.537 177.584 -0.009 0.000 1.114 59 A CA -0.444 51.591 52.037 -0.003 0.000 0.683 59 A CB 1.492 20.483 19.000 -0.014 0.000 1.281 59 A HN 0.122 nan 8.150 nan 0.000 0.416 60 N N 0.333 119.023 118.700 -0.017 0.000 2.648 60 N HA 0.581 5.320 4.740 -0.001 0.000 0.261 60 N C -1.079 174.413 175.510 -0.030 0.000 1.138 60 N CA -0.167 52.870 53.050 -0.021 0.000 0.804 60 N CB 0.603 39.082 38.487 -0.012 0.000 1.237 60 N HN 0.770 nan 8.380 nan 0.000 0.532 61 I N -2.277 118.267 120.570 -0.044 0.000 3.095 61 I HA 0.661 4.831 4.170 -0.001 0.000 0.310 61 I C -0.863 175.224 176.117 -0.050 0.000 1.196 61 I CA -0.981 60.292 61.300 -0.046 0.000 0.985 61 I CB 2.067 40.034 38.000 -0.055 0.000 1.250 61 I HN -0.070 nan 8.210 nan 0.000 0.446 62 D N 2.358 122.738 120.400 -0.034 0.000 2.372 62 D HA 0.098 4.737 4.640 -0.001 0.000 0.243 62 D C 1.183 177.462 176.300 -0.036 0.000 1.121 62 D CA 0.234 54.220 54.000 -0.023 0.000 0.898 62 D CB 1.865 42.663 40.800 -0.005 0.000 1.202 62 D HN 0.730 nan 8.370 nan 0.000 0.428 63 S N 0.093 115.778 115.700 -0.025 0.000 2.481 63 S HA -0.150 4.320 4.470 -0.001 0.000 0.231 63 S C 1.691 176.323 174.600 0.053 0.000 0.996 63 S CA 0.917 59.110 58.200 -0.012 0.000 0.942 63 S CB -0.203 63.027 63.200 0.049 0.000 0.768 63 S HN 0.417 nan 8.310 nan 0.000 0.520 64 S N 1.509 117.234 115.700 0.042 0.000 2.500 64 S HA 0.056 4.525 4.470 -0.001 0.000 0.239 64 S C 0.633 175.234 174.600 0.001 0.000 0.989 64 S CA 0.011 58.231 58.200 0.034 0.000 0.951 64 S CB -0.562 62.653 63.200 0.026 0.000 0.759 64 S HN 0.535 nan 8.310 nan 0.000 0.523 68 D N 0.730 120.770 120.400 -0.600 0.000 2.133 68 D HA -0.118 4.521 4.640 -0.001 0.000 0.195 68 D C 1.791 177.940 176.300 -0.252 0.000 0.997 68 D CA 2.063 55.780 54.000 -0.472 0.000 0.840 68 D CB -0.076 40.578 40.800 -0.244 0.000 0.947 68 D HN 0.786 nan 8.370 nan 0.000 0.452 69 E N 0.013 120.104 120.200 -0.182 0.000 2.033 69 E HA -0.184 4.165 4.350 -0.001 0.000 0.199 69 E C 2.353 178.924 176.600 -0.049 0.000 1.011 69 E CA 0.778 57.126 56.400 -0.087 0.000 0.815 69 E CB -0.221 29.433 29.700 -0.077 0.000 0.755 69 E HN 0.279 nan 8.360 nan 0.000 0.451 70 I N 0.029 120.556 120.570 -0.071 0.000 2.286 70 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 70 I C 2.103 178.299 176.117 0.131 0.000 1.115 70 I CA 0.957 62.267 61.300 0.016 0.000 1.392 70 I CB -0.263 37.744 38.000 0.011 0.000 1.065 70 I HN 0.235 nan 8.210 nan 0.000 0.418 71 W N 0.653 121.834 121.300 -0.198 0.000 2.333 71 W HA -0.185 4.473 4.660 -0.002 0.000 0.316 71 W C 2.449 178.858 176.519 -0.184 0.000 1.215 71 W CA 1.000 58.125 57.345 -0.366 0.000 1.278 71 W CB -1.417 27.475 29.460 -0.946 0.000 1.154 71 W HN 0.102 nan 8.180 nan 0.000 0.486 72 L N -0.321 120.968 121.223 0.109 0.000 2.042 72 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 72 L C 2.644 179.590 176.870 0.127 0.000 1.076 72 L CA 1.549 56.484 54.840 0.158 0.000 0.749 72 L CB -0.788 41.335 42.059 0.107 0.000 0.893 72 L HN -0.064 nan 8.230 nan 0.000 0.432 73 R N -0.263 120.289 120.500 0.087 0.000 2.073 73 R HA -0.132 4.207 4.340 -0.001 0.000 0.234 73 R C 2.319 178.659 176.300 0.067 0.000 1.134 73 R CA 1.185 57.322 56.100 0.063 0.000 0.952 73 R CB -0.457 29.867 30.300 0.040 0.000 0.850 73 R HN 0.263 nan 8.270 nan 0.000 0.433 74 L N 0.261 121.538 121.223 0.090 0.000 1.978 74 L HA -0.280 4.059 4.340 -0.001 0.000 0.218 74 L C 2.679 179.592 176.870 0.071 0.000 1.075 74 L CA 1.636 56.524 54.840 0.079 0.000 0.767 74 L CB -0.690 41.435 42.059 0.109 0.000 0.890 74 L HN 0.314 nan 8.230 nan 0.000 0.434 75 A N -0.296 122.608 122.820 0.139 0.000 1.940 75 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 75 A C 2.280 179.901 177.584 0.062 0.000 1.176 75 A CA 2.008 54.119 52.037 0.124 0.000 0.631 75 A CB -0.350 18.785 19.000 0.224 0.000 0.814 75 A HN 0.397 nan 8.150 nan 0.000 0.446 76 K N -0.768 119.669 120.400 0.062 0.000 2.076 76 K HA -0.061 4.258 4.320 -0.001 0.000 0.204 76 K C 2.138 178.740 176.600 0.002 0.000 1.051 76 K CA 1.238 57.546 56.287 0.035 0.000 0.949 76 K CB -0.080 32.444 32.500 0.040 0.000 0.726 76 K HN 0.297 nan 8.250 nan 0.000 0.443 77 K N 1.886 122.282 120.400 -0.008 0.000 2.063 77 K HA -0.098 4.221 4.320 -0.001 0.000 0.208 77 K C 1.686 178.227 176.600 -0.098 0.000 1.048 77 K CA 1.429 57.691 56.287 -0.041 0.000 0.928 77 K CB -0.312 32.168 32.500 -0.033 0.000 0.713 77 K HN 0.084 nan 8.250 nan 0.000 0.442 78 I N 0.254 120.750 120.570 -0.124 0.000 2.252 78 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 78 I C 2.287 178.265 176.117 -0.232 0.000 1.102 78 I CA 1.128 62.260 61.300 -0.281 0.000 1.385 78 I CB -0.458 37.400 38.000 -0.237 0.000 1.064 78 I HN 0.260 nan 8.210 nan 0.000 0.414 79 A N 0.690 123.484 122.820 -0.043 0.000 1.940 79 A HA -0.274 4.045 4.320 -0.001 0.000 0.219 79 A C 2.414 180.024 177.584 0.043 0.000 1.176 79 A CA 1.965 54.034 52.037 0.053 0.000 0.631 79 A CB -0.515 18.513 19.000 0.047 0.000 0.814 79 A HN 0.358 nan 8.150 nan 0.000 0.446 80 K N -0.365 120.031 120.400 -0.007 0.000 1.991 80 K HA -0.023 4.296 4.320 -0.001 0.000 0.207 80 K C 1.991 178.583 176.600 -0.014 0.000 1.045 80 K CA 1.198 57.483 56.287 -0.004 0.000 0.937 80 K CB -0.377 32.113 32.500 -0.016 0.000 0.720 80 K HN 0.443 nan 8.250 nan 0.000 0.438 81 L N 0.534 121.707 121.223 -0.083 0.000 2.034 81 L HA -0.260 4.079 4.340 -0.001 0.000 0.217 81 L C 2.577 179.449 176.870 0.003 0.000 1.077 81 L CA 1.525 56.303 54.840 -0.104 0.000 0.769 81 L CB -0.586 41.333 42.059 -0.234 0.000 0.890 81 L HN 0.175 nan 8.230 nan 0.000 0.435 82 F N -0.088 119.856 119.950 -0.009 0.000 2.171 82 F HA -0.164 4.363 4.527 -0.001 0.000 0.300 82 F C 2.589 178.382 175.800 -0.012 0.000 1.090 82 F CA 0.868 58.861 58.000 -0.012 0.000 1.293 82 F CB -1.218 37.775 39.000 -0.012 0.000 1.013 82 F HN 0.029 nan 8.300 nan 0.000 0.486 83 A N -0.317 122.610 122.820 0.177 0.000 1.972 83 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 83 A C 1.892 179.513 177.584 0.062 0.000 1.169 83 A CA 1.518 53.610 52.037 0.091 0.000 0.635 83 A CB -0.739 18.297 19.000 0.060 0.000 0.810 83 A HN 0.449 nan 8.150 nan 0.000 0.446 84 E N -1.557 118.678 120.200 0.058 0.000 2.476 84 E HA 0.294 4.643 4.350 -0.001 0.000 0.191 84 E C 1.021 177.644 176.600 0.039 0.000 1.064 84 E CA 0.253 56.672 56.400 0.032 0.000 0.866 84 E CB -0.066 29.640 29.700 0.011 0.000 0.952 84 E HN 0.727 nan 8.360 nan 0.000 0.492 85 G N 1.103 109.943 108.800 0.066 0.000 2.179 85 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.220 85 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.220 85 G C 0.154 175.104 174.900 0.083 0.000 0.990 85 G CA -0.491 44.643 45.100 0.058 0.000 0.646 85 G HN 0.126 nan 8.290 nan 0.000 0.517 86 I N 2.181 122.828 120.570 0.129 0.000 2.710 86 I HA 0.189 4.358 4.170 -0.001 0.000 0.286 86 I C 1.242 177.503 176.117 0.241 0.000 1.181 86 I CA -0.317 61.074 61.300 0.152 0.000 1.430 86 I CB 0.777 38.842 38.000 0.108 0.000 1.367 86 I HN 0.119 nan 8.210 nan 0.000 0.577 87 D N 4.105 124.599 120.400 0.156 0.000 2.333 87 D HA 0.174 4.813 4.640 -0.001 0.000 0.208 87 D C 0.714 177.119 176.300 0.175 0.000 0.984 87 D CA 0.605 54.670 54.000 0.109 0.000 0.873 87 D CB 0.664 41.492 40.800 0.047 0.000 0.935 87 D HN 0.681 nan 8.370 nan 0.000 0.521 88 G N -0.244 108.725 108.800 0.282 0.000 2.556 88 G HA2 0.415 4.374 3.960 -0.001 0.000 0.294 88 G HA3 0.415 4.374 3.960 -0.001 0.000 0.294 88 G C -1.724 173.274 174.900 0.162 0.000 1.516 88 G CA -0.500 44.768 45.100 0.280 0.000 0.824 88 G HN -0.065 nan 8.290 nan 0.000 0.535 89 V N 0.380 120.366 119.914 0.119 0.000 2.638 89 V HA 0.681 4.800 4.120 -0.001 0.000 0.306 89 V C -0.298 175.802 176.094 0.011 0.000 1.052 89 V CA -0.796 61.499 62.300 -0.008 0.000 0.885 89 V CB 1.844 33.575 31.823 -0.152 0.000 0.999 89 V HN 0.712 nan 8.190 nan 0.000 0.424 90 V N 5.734 125.650 119.914 0.003 0.000 2.417 90 V HA 0.534 4.653 4.120 -0.001 0.000 0.291 90 V C -0.299 175.802 176.094 0.013 0.000 1.024 90 V CA -0.407 61.896 62.300 0.005 0.000 0.861 90 V CB 1.755 33.581 31.823 0.006 0.000 0.985 90 V HN 0.696 nan 8.190 nan 0.000 0.436 91 I N 4.314 124.895 120.570 0.017 0.000 2.354 91 I HA 0.335 4.504 4.170 -0.001 0.000 0.286 91 I C 0.581 176.739 176.117 0.067 0.000 1.007 91 I CA -0.368 60.961 61.300 0.048 0.000 1.167 91 I CB 1.821 39.859 38.000 0.063 0.000 1.320 91 I HN 0.680 nan 8.210 nan 0.000 0.458 92 T N 2.319 116.914 114.554 0.069 0.000 2.794 92 T HA 0.319 4.668 4.350 -0.001 0.000 0.296 92 T C -0.382 174.391 174.700 0.121 0.000 0.949 92 T CA -0.308 61.836 62.100 0.074 0.000 1.101 92 T CB 0.995 69.890 68.868 0.045 0.000 0.905 92 T HN 0.558 nan 8.240 nan 0.000 0.516 93 H N 1.051 120.132 119.070 0.018 0.000 3.012 93 H HA 0.480 5.035 4.556 -0.001 0.000 0.367 93 H C 0.171 175.530 175.328 0.052 0.000 1.211 93 H CA -0.406 55.665 56.048 0.038 0.000 1.139 93 H CB 1.819 31.601 29.762 0.034 0.000 1.838 93 H HN 1.001 nan 8.280 nan 0.000 0.550 94 G N 0.610 109.444 108.800 0.056 0.000 2.491 94 G HA2 0.145 4.104 3.960 -0.001 0.000 0.242 94 G HA3 0.145 4.104 3.960 -0.001 0.000 0.242 94 G C 1.120 176.256 174.900 0.393 0.000 1.266 94 G CA 0.294 45.497 45.100 0.172 0.000 0.844 94 G HN 0.682 nan 8.290 nan 0.000 0.571 95 T N -0.919 113.818 114.554 0.305 0.000 2.995 95 T HA -0.089 4.260 4.350 -0.001 0.000 0.269 95 T C 1.473 176.407 174.700 0.390 0.000 1.091 95 T CA 1.424 63.784 62.100 0.433 0.000 1.128 95 T CB -0.049 69.100 68.868 0.469 0.000 0.891 95 T HN 0.353 nan 8.240 nan 0.000 0.492 96 D N 2.371 122.926 120.400 0.258 0.000 2.123 96 D HA -0.022 4.617 4.640 -0.001 0.000 0.196 96 D C 1.554 177.983 176.300 0.214 0.000 0.992 96 D CA 1.788 55.897 54.000 0.183 0.000 0.833 96 D CB -0.339 40.537 40.800 0.126 0.000 0.954 96 D HN 0.720 nan 8.370 nan 0.000 0.455 100 E N 1.721 122.010 120.200 0.148 0.000 2.028 100 E HA -0.032 4.317 4.350 -0.001 0.000 0.190 100 E C 1.700 178.260 176.600 -0.066 0.000 0.984 100 E CA 1.826 58.352 56.400 0.210 0.000 0.800 100 E CB -0.086 29.897 29.700 0.472 0.000 0.758 100 E HN 0.192 nan 8.360 nan 0.000 0.448 101 T N 1.431 115.946 114.554 -0.065 0.000 2.665 101 T HA -0.225 4.124 4.350 -0.001 0.000 0.268 101 T C 2.076 176.576 174.700 -0.334 0.000 1.035 101 T CA 1.455 63.300 62.100 -0.424 0.000 1.151 101 T CB -0.358 68.434 68.868 -0.126 0.000 0.862 101 T HN 0.276 nan 8.240 nan 0.000 0.438 102 A N 0.535 123.237 122.820 -0.196 0.000 1.908 102 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 102 A C 2.143 179.695 177.584 -0.053 0.000 1.181 102 A CA 1.653 53.615 52.037 -0.124 0.000 0.627 102 A CB -1.025 17.911 19.000 -0.107 0.000 0.818 102 A HN 0.547 nan 8.150 nan 0.000 0.445 103 Y N -0.848 119.346 120.300 -0.176 0.000 2.200 103 Y HA -0.159 4.390 4.550 -0.001 0.000 0.290 103 Y C 1.990 177.768 175.900 -0.202 0.000 1.137 103 Y CA 1.149 59.156 58.100 -0.156 0.000 1.163 103 Y CB -0.827 37.569 38.460 -0.106 0.000 0.988 103 Y HN 0.367 nan 8.280 nan 0.000 0.518 104 F N 0.111 119.752 119.950 -0.515 0.000 2.069 104 F HA -0.277 4.248 4.527 -0.002 0.000 0.298 104 F C 2.048 177.575 175.800 -0.454 0.000 1.113 104 F CA 1.959 59.569 58.000 -0.651 0.000 1.214 104 F CB -0.636 37.702 39.000 -1.104 0.000 0.978 104 F HN 0.005 nan 8.300 nan 0.000 0.474 105 L N 0.158 121.250 121.223 -0.218 0.000 2.079 105 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 105 L C 2.134 178.873 176.870 -0.218 0.000 1.081 105 L CA 1.755 56.489 54.840 -0.176 0.000 0.752 105 L CB -0.997 41.021 42.059 -0.068 0.000 0.896 105 L HN 0.245 nan 8.230 nan 0.000 0.433 106 N N 0.136 118.717 118.700 -0.199 0.000 2.364 106 N HA -0.150 4.589 4.740 -0.001 0.000 0.183 106 N C 1.517 176.921 175.510 -0.176 0.000 1.022 106 N CA 0.974 53.946 53.050 -0.130 0.000 0.883 106 N CB 0.064 38.531 38.487 -0.033 0.000 0.965 106 N HN 0.286 nan 8.380 nan 0.000 0.438 107 L N -1.618 119.386 121.223 -0.365 0.000 2.664 107 L HA 0.206 4.546 4.340 -0.001 0.000 0.233 107 L C 1.063 177.753 176.870 -0.300 0.000 1.113 107 L CA 0.689 55.322 54.840 -0.345 0.000 0.896 107 L CB 0.287 42.018 42.059 -0.546 0.000 1.163 107 L HN 0.273 nan 8.230 nan 0.000 0.497 108 T N -4.126 110.199 114.554 -0.381 0.000 3.058 108 T HA 0.350 4.699 4.350 -0.001 0.000 0.278 108 T C 0.424 175.023 174.700 -0.168 0.000 0.974 108 T CA -0.145 61.755 62.100 -0.333 0.000 0.893 108 T CB 0.218 68.718 68.868 -0.613 0.000 1.138 108 T HN -0.054 nan 8.240 nan 0.000 0.529 109 I N 2.654 123.155 120.570 -0.114 0.000 2.312 109 I HA 0.375 4.545 4.170 -0.001 0.000 0.290 109 I C 0.480 176.600 176.117 0.006 0.000 1.008 109 I CA -0.905 60.387 61.300 -0.013 0.000 1.226 109 I CB 1.505 39.529 38.000 0.040 0.000 1.371 109 I HN -0.135 nan 8.210 nan 0.000 0.468 110 K N 4.121 124.532 120.400 0.018 0.000 2.627 110 K HA 0.190 4.509 4.320 -0.001 0.000 0.212 110 K C 0.114 176.712 176.600 -0.005 0.000 1.041 110 K CA 0.035 56.321 56.287 -0.003 0.000 1.205 110 K CB 0.130 32.624 32.500 -0.010 0.000 0.936 110 K HN 0.476 nan 8.250 nan 0.000 0.489 111 S N 0.273 115.973 115.700 0.000 0.000 2.566 111 S HA 0.289 4.758 4.470 -0.001 0.000 0.298 111 S C -0.059 174.465 174.600 -0.126 0.000 1.083 111 S CA -0.636 57.498 58.200 -0.109 0.000 0.978 111 S CB 1.349 64.402 63.200 -0.244 0.000 1.073 111 S HN 0.061 nan 8.310 nan 0.000 0.491 112 D N 1.823 122.118 120.400 -0.175 0.000 2.339 112 D HA 0.172 4.811 4.640 -0.001 0.000 0.217 112 D C -0.128 176.052 176.300 -0.201 0.000 1.050 112 D CA 0.335 54.259 54.000 -0.126 0.000 0.856 112 D CB 0.287 41.030 40.800 -0.095 0.000 0.922 112 D HN 0.426 nan 8.370 nan 0.000 0.518 113 K N 2.068 122.228 120.400 -0.401 0.000 2.270 113 K HA 0.180 4.499 4.320 -0.001 0.000 0.276 113 K C -2.345 174.139 176.600 -0.194 0.000 1.023 113 K CA -1.401 54.611 56.287 -0.460 0.000 0.955 113 K CB 0.653 32.520 32.500 -1.055 0.000 0.975 113 K HN -0.058 nan 8.250 nan 0.000 0.471 114 P HA 0.020 nan 4.420 nan 0.000 0.271 114 P C -0.851 176.552 177.300 0.172 0.000 1.220 114 P CA -0.139 62.986 63.100 0.042 0.000 0.768 114 P CB 0.717 32.435 31.700 0.029 0.000 0.848 115 V N 4.663 124.654 119.914 0.127 0.000 2.483 115 V HA 0.289 4.408 4.120 -0.001 0.000 0.297 115 V C 0.085 176.197 176.094 0.029 0.000 1.027 115 V CA -0.664 61.701 62.300 0.109 0.000 0.855 115 V CB 2.252 34.139 31.823 0.108 0.000 0.995 115 V HN 0.260 nan 8.190 nan 0.000 0.424 116 V N 6.345 126.266 119.914 0.011 0.000 2.487 116 V HA 0.507 4.626 4.120 -0.001 0.000 0.298 116 V C -0.466 175.606 176.094 -0.038 0.000 1.028 116 V CA -0.599 61.688 62.300 -0.021 0.000 0.860 116 V CB 1.784 33.594 31.823 -0.022 0.000 0.991 116 V HN 0.624 nan 8.190 nan 0.000 0.427 117 L N 5.332 126.512 121.223 -0.071 0.000 2.334 117 L HA 0.737 5.076 4.340 -0.001 0.000 0.277 117 L C -0.107 176.696 176.870 -0.111 0.000 1.075 117 L CA 0.070 54.860 54.840 -0.084 0.000 0.804 117 L CB 1.658 43.631 42.059 -0.143 0.000 1.174 117 L HN 0.498 nan 8.230 nan 0.000 0.438 118 V N 1.646 121.518 119.914 -0.070 0.000 3.087 118 V HA 0.994 5.113 4.120 -0.001 0.000 0.306 118 V C -0.368 175.709 176.094 -0.028 0.000 1.187 118 V CA 0.257 62.507 62.300 -0.083 0.000 0.999 118 V CB 1.993 33.786 31.823 -0.051 0.000 1.049 118 V HN 0.797 nan 8.190 nan 0.000 0.431 119 G N 2.542 111.322 108.800 -0.034 0.000 2.976 119 G HA2 1.038 4.997 3.960 -0.001 0.000 0.276 119 G HA3 1.038 4.997 3.960 -0.001 0.000 0.276 119 G C -0.739 174.189 174.900 0.047 0.000 1.207 119 G CA 0.010 45.133 45.100 0.038 0.000 0.803 119 G HN 1.815 nan 8.290 nan 0.000 0.572 123 P HA -0.079 nan 4.420 nan 0.000 0.266 123 P C 0.678 177.951 177.300 -0.044 0.000 1.195 123 P CA 0.148 63.235 63.100 -0.021 0.000 0.768 123 P CB 1.017 32.691 31.700 -0.042 0.000 0.838 124 S N 1.498 117.177 115.700 -0.035 0.000 2.420 124 S HA -0.180 4.289 4.470 -0.001 0.000 0.237 124 S C 1.458 176.005 174.600 -0.088 0.000 1.023 124 S CA 1.892 60.068 58.200 -0.042 0.000 0.991 124 S CB -1.672 61.518 63.200 -0.016 0.000 0.792 124 S HN 0.644 nan 8.310 nan 0.000 0.488 125 T N -1.055 113.402 114.554 -0.163 0.000 3.129 125 T HA 0.615 4.965 4.350 -0.001 0.000 0.251 125 T C 0.620 175.213 174.700 -0.180 0.000 1.117 125 T CA 0.143 62.096 62.100 -0.245 0.000 1.034 125 T CB -0.207 68.338 68.868 -0.538 0.000 0.968 125 T HN 0.617 nan 8.240 nan 0.000 0.526 126 A N 2.107 124.854 122.820 -0.122 0.000 2.271 126 A HA 0.709 5.028 4.320 -0.001 0.000 0.288 126 A C 0.467 178.013 177.584 -0.064 0.000 1.094 126 A CA -1.163 50.821 52.037 -0.088 0.000 0.828 126 A CB 0.136 19.098 19.000 -0.064 0.000 1.091 126 A HN 0.700 nan 8.150 nan 0.000 0.493 127 I N -1.765 118.775 120.570 -0.051 0.000 2.529 127 I HA 0.390 4.559 4.170 -0.001 0.000 0.284 127 I C 0.285 176.384 176.117 -0.030 0.000 1.082 127 I CA 0.242 61.519 61.300 -0.039 0.000 1.406 127 I CB 0.592 38.572 38.000 -0.033 0.000 1.405 127 I HN 0.663 nan 8.210 nan 0.000 0.548 128 S N 2.499 118.183 115.700 -0.026 0.000 3.641 128 S HA -0.180 4.289 4.470 -0.001 0.000 0.346 128 S C 0.535 175.125 174.600 -0.017 0.000 1.074 128 S CA 0.552 58.740 58.200 -0.020 0.000 1.026 128 S CB -1.840 61.351 63.200 -0.016 0.000 0.908 128 S HN 1.237 nan 8.310 nan 0.000 0.479 129 A N 1.506 124.312 122.820 -0.022 0.000 2.546 129 A HA 0.325 4.644 4.320 -0.001 0.000 0.243 129 A C 1.323 178.903 177.584 -0.007 0.000 1.063 129 A CA 0.411 52.438 52.037 -0.017 0.000 0.757 129 A CB 0.253 19.237 19.000 -0.026 0.000 0.991 129 A HN 0.561 nan 8.150 nan 0.000 0.503 130 D N 2.881 123.283 120.400 0.003 0.000 2.305 130 D HA -0.037 4.602 4.640 -0.001 0.000 0.206 130 D C 1.528 177.837 176.300 0.014 0.000 0.974 130 D CA 1.047 55.053 54.000 0.010 0.000 0.871 130 D CB -0.665 40.147 40.800 0.019 0.000 0.947 130 D HN 0.568 nan 8.370 nan 0.000 0.516 131 G N 2.119 110.928 108.800 0.014 0.000 2.446 131 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 131 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 131 G C -0.543 174.370 174.900 0.022 0.000 1.168 131 G CA 0.680 45.791 45.100 0.018 0.000 0.771 131 G HN 0.328 nan 8.290 nan 0.000 0.551 132 P HA -0.114 nan 4.420 nan 0.000 0.215 132 P C 1.745 179.076 177.300 0.052 0.000 1.157 132 P CA 1.793 64.908 63.100 0.025 0.000 0.874 132 P CB 0.016 31.717 31.700 0.002 0.000 0.790 133 K N -0.478 119.944 120.400 0.036 0.000 2.097 133 K HA -0.115 4.205 4.320 -0.001 0.000 0.206 133 K C 1.869 178.520 176.600 0.085 0.000 1.049 133 K CA 1.520 57.843 56.287 0.060 0.000 0.933 133 K CB -0.964 31.550 32.500 0.024 0.000 0.717 133 K HN -0.065 nan 8.250 nan 0.000 0.442 134 N N 0.551 119.276 118.700 0.042 0.000 2.120 134 N HA -0.164 4.575 4.740 -0.001 0.000 0.188 134 N C 1.575 177.097 175.510 0.020 0.000 1.024 134 N CA 1.312 54.372 53.050 0.017 0.000 0.852 134 N CB -0.386 38.103 38.487 0.004 0.000 1.003 134 N HN 0.192 nan 8.380 nan 0.000 0.424 135 L N 0.071 121.319 121.223 0.041 0.000 2.027 135 L HA -0.122 4.217 4.340 -0.001 0.000 0.206 135 L C 2.161 179.057 176.870 0.045 0.000 1.074 135 L CA 1.489 56.350 54.840 0.036 0.000 0.745 135 L CB -1.026 41.059 42.059 0.043 0.000 0.898 135 L HN 0.142 nan 8.230 nan 0.000 0.433 136 Y N 0.617 120.906 120.300 -0.018 0.000 2.114 136 Y HA -0.330 4.219 4.550 -0.001 0.000 0.282 136 Y C 2.435 178.319 175.900 -0.027 0.000 1.165 136 Y CA 2.295 60.385 58.100 -0.017 0.000 1.148 136 Y CB -0.383 38.067 38.460 -0.016 0.000 0.972 136 Y HN 0.367 nan 8.280 nan 0.000 0.504 137 N N 0.140 118.841 118.700 0.002 0.000 2.244 137 N HA -0.135 4.604 4.740 -0.001 0.000 0.183 137 N C 1.923 177.340 175.510 -0.154 0.000 1.016 137 N CA 1.291 54.286 53.050 -0.093 0.000 0.866 137 N CB -0.673 37.793 38.487 -0.036 0.000 0.980 137 N HN 0.529 nan 8.380 nan 0.000 0.430 138 A N 0.430 123.183 122.820 -0.111 0.000 1.898 138 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 138 A C 2.442 179.958 177.584 -0.113 0.000 1.181 138 A CA 1.173 53.153 52.037 -0.096 0.000 0.620 138 A CB -0.656 18.308 19.000 -0.061 0.000 0.819 138 A HN 0.100 nan 8.150 nan 0.000 0.442 139 V N -0.157 119.666 119.914 -0.151 0.000 2.427 139 V HA -0.202 3.918 4.120 -0.001 0.000 0.248 139 V C 3.025 178.998 176.094 -0.203 0.000 1.051 139 V CA 1.751 63.960 62.300 -0.152 0.000 1.048 139 V CB -1.165 30.568 31.823 -0.151 0.000 0.666 139 V HN 0.598 nan 8.190 nan 0.000 0.456 140 A N -0.084 122.537 122.820 -0.333 0.000 1.933 140 A HA -0.195 4.124 4.320 -0.001 0.000 0.218 140 A C 2.156 179.639 177.584 -0.168 0.000 1.175 140 A CA 2.086 53.944 52.037 -0.298 0.000 0.628 140 A CB -0.502 18.266 19.000 -0.387 0.000 0.814 140 A HN 0.467 nan 8.150 nan 0.000 0.444 141 L N 0.633 121.770 121.223 -0.143 0.000 2.005 141 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 141 L C 2.512 179.371 176.870 -0.019 0.000 1.072 141 L CA 2.534 57.325 54.840 -0.082 0.000 0.744 141 L CB -0.659 41.351 42.059 -0.082 0.000 0.895 141 L HN 0.359 nan 8.230 nan 0.000 0.433 142 V N -2.009 117.890 119.914 -0.024 0.000 2.594 142 V HA -0.154 3.965 4.120 -0.001 0.000 0.253 142 V C 2.286 178.380 176.094 -0.000 0.000 1.069 142 V CA 1.619 63.922 62.300 0.005 0.000 1.082 142 V CB -1.746 30.087 31.823 0.017 0.000 0.680 142 V HN 0.433 nan 8.190 nan 0.000 0.469 143 V N -0.997 118.902 119.914 -0.026 0.000 3.129 143 V HA 0.161 4.280 4.120 -0.001 0.000 0.259 143 V C 1.178 177.260 176.094 -0.021 0.000 1.116 143 V CA 0.807 63.092 62.300 -0.024 0.000 1.127 143 V CB -1.550 30.249 31.823 -0.040 0.000 0.742 143 V HN 0.594 nan 8.190 nan 0.000 0.474 144 N N 1.038 119.728 118.700 -0.017 0.000 2.454 144 N HA 0.054 4.793 4.740 -0.001 0.000 0.254 144 N C 0.887 176.407 175.510 0.016 0.000 1.228 144 N CA 0.186 53.235 53.050 -0.000 0.000 0.900 144 N CB 0.720 39.220 38.487 0.021 0.000 1.089 144 N HN 0.287 nan 8.380 nan 0.000 0.449 145 K N 1.156 121.558 120.400 0.005 0.000 2.217 145 K HA -0.024 4.296 4.320 -0.001 0.000 0.202 145 K C 0.585 177.173 176.600 -0.020 0.000 1.051 145 K CA 0.769 57.049 56.287 -0.010 0.000 0.952 145 K CB 0.223 32.713 32.500 -0.016 0.000 0.736 145 K HN 0.582 nan 8.250 nan 0.000 0.453 146 E N 0.297 120.504 120.200 0.012 0.000 2.511 146 E HA -0.050 4.299 4.350 -0.001 0.000 0.196 146 E C 1.376 177.841 176.600 -0.225 0.000 1.066 146 E CA 0.352 56.710 56.400 -0.071 0.000 0.871 146 E CB 0.134 29.855 29.700 0.036 0.000 0.863 146 E HN 0.274 nan 8.360 nan 0.000 0.520 147 A N 1.099 123.882 122.820 -0.063 0.000 2.208 147 A HA -0.037 4.282 4.320 -0.001 0.000 0.209 147 A C 0.928 178.441 177.584 -0.118 0.000 1.161 147 A CA 0.198 52.203 52.037 -0.054 0.000 0.782 147 A CB -0.082 18.968 19.000 0.082 0.000 0.816 147 A HN 0.003 nan 8.150 nan 0.000 0.477 148 K N 0.188 120.512 120.400 -0.127 0.000 2.237 148 K HA 0.189 4.508 4.320 -0.001 0.000 0.270 148 K C 0.191 176.717 176.600 -0.123 0.000 1.015 148 K CA -0.173 56.043 56.287 -0.118 0.000 0.949 148 K CB 0.336 32.773 32.500 -0.104 0.000 0.976 148 K HN 0.170 nan 8.250 nan 0.000 0.472 149 N N 1.077 119.726 118.700 -0.085 0.000 2.747 149 N HA -0.152 4.587 4.740 -0.001 0.000 0.249 149 N C -0.275 175.227 175.510 -0.014 0.000 1.107 149 N CA 0.747 53.791 53.050 -0.011 0.000 0.707 149 N CB -0.392 38.087 38.487 -0.013 0.000 1.054 149 N HN 0.525 nan 8.380 nan 0.000 0.555 150 K N 0.086 120.401 120.400 -0.142 0.000 2.358 150 K HA 0.358 4.677 4.320 -0.001 0.000 0.197 150 K C 1.102 177.452 176.600 -0.417 0.000 1.025 150 K CA 0.723 56.878 56.287 -0.219 0.000 1.104 150 K CB 0.078 32.432 32.500 -0.245 0.000 0.855 150 K HN 0.541 nan 8.250 nan 0.000 0.531 151 G N 1.086 109.523 108.800 -0.605 0.000 2.746 151 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.685 151 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.685 151 G C -0.048 174.694 174.900 -0.263 0.000 1.350 151 G CA -0.501 44.168 45.100 -0.719 0.000 0.837 151 G HN -0.067 nan 8.290 nan 0.000 0.564 155 A N 5.693 128.420 122.820 -0.155 0.000 2.291 155 A HA 0.970 5.289 4.320 -0.001 0.000 0.311 155 A C -0.958 176.535 177.584 -0.153 0.000 1.224 155 A CA -0.468 51.485 52.037 -0.141 0.000 0.821 155 A CB 0.935 19.864 19.000 -0.118 0.000 1.172 155 A HN 1.132 nan 8.150 nan 0.000 0.494 156 I N 2.320 122.803 120.570 -0.144 0.000 2.722 156 I HA 0.384 4.553 4.170 -0.001 0.000 0.292 156 I C -0.185 175.898 176.117 -0.056 0.000 1.267 156 I CA -0.300 60.938 61.300 -0.104 0.000 1.036 156 I CB 1.984 39.889 38.000 -0.159 0.000 1.281 156 I HN 0.792 nan 8.210 nan 0.000 0.423 157 N N 4.922 123.601 118.700 -0.036 0.000 2.727 157 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 157 N C -0.114 175.318 175.510 -0.130 0.000 1.048 157 N CA 1.583 54.613 53.050 -0.032 0.000 0.714 157 N CB -0.736 37.770 38.487 0.032 0.000 0.959 157 N HN 0.851 nan 8.380 nan 0.000 0.544 158 D N -3.131 117.134 120.400 -0.225 0.000 2.946 158 D HA -0.213 4.427 4.640 -0.001 0.000 0.202 158 D C -0.406 175.429 176.300 -0.775 0.000 1.068 158 D CA 1.514 55.207 54.000 -0.513 0.000 1.011 158 D CB -1.082 39.352 40.800 -0.610 0.000 1.105 158 D HN 0.723 nan 8.370 nan 0.000 0.425 159 K N 0.179 120.358 120.400 -0.369 0.000 2.156 159 K HA 0.709 5.029 4.320 -0.001 0.000 0.254 159 K C 0.250 176.765 176.600 -0.142 0.000 0.950 159 K CA -0.639 55.528 56.287 -0.200 0.000 0.849 159 K CB 1.915 34.413 32.500 -0.003 0.000 1.100 159 K HN -0.009 nan 8.250 nan 0.000 0.434 160 I N 4.115 124.629 120.570 -0.094 0.000 2.382 160 I HA 0.313 4.483 4.170 -0.001 0.000 0.286 160 I C -0.760 175.363 176.117 0.011 0.000 1.002 160 I CA -0.731 60.525 61.300 -0.074 0.000 1.135 160 I CB 0.836 38.753 38.000 -0.139 0.000 1.288 160 I HN 0.287 nan 8.210 nan 0.000 0.448 161 L N 5.124 126.348 121.223 0.003 0.000 2.342 161 L HA 0.535 4.875 4.340 -0.001 0.000 0.271 161 L C 0.384 177.255 176.870 0.001 0.000 1.008 161 L CA -0.704 54.153 54.840 0.028 0.000 0.818 161 L CB 2.107 44.183 42.059 0.027 0.000 1.296 161 L HN 0.623 nan 8.230 nan 0.000 0.427 162 S N 0.769 116.468 115.700 -0.002 0.000 2.584 162 S HA 0.442 4.912 4.470 -0.001 0.000 0.273 162 S C 1.053 175.599 174.600 -0.090 0.000 1.311 162 S CA -0.109 58.063 58.200 -0.048 0.000 1.034 162 S CB 1.733 64.901 63.200 -0.052 0.000 0.939 162 S HN 0.743 nan 8.310 nan 0.000 0.513 163 A N 2.348 125.122 122.820 -0.078 0.000 1.940 163 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 163 A C 2.177 179.700 177.584 -0.102 0.000 1.176 163 A CA 1.801 53.811 52.037 -0.046 0.000 0.631 163 A CB -0.856 18.156 19.000 0.020 0.000 0.814 163 A HN 0.877 nan 8.150 nan 0.000 0.446 164 R N -0.092 120.312 120.500 -0.160 0.000 2.189 164 R HA -0.023 4.316 4.340 -0.001 0.000 0.223 164 R C 1.677 177.577 176.300 -0.666 0.000 1.092 164 R CA 1.703 57.585 56.100 -0.363 0.000 0.989 164 R CB -0.714 29.420 30.300 -0.277 0.000 0.876 164 R HN 0.396 nan 8.270 nan 0.000 0.457 165 G N -1.174 107.289 108.800 -0.562 0.000 2.944 165 G HA2 0.107 4.066 3.960 -0.001 0.000 0.220 165 G HA3 0.107 4.066 3.960 -0.001 0.000 0.220 165 G C -0.365 174.443 174.900 -0.154 0.000 1.100 165 G CA 0.097 44.904 45.100 -0.489 0.000 0.780 165 G HN 0.175 nan 8.290 nan 0.000 0.539 166 V N 1.288 121.141 119.914 -0.101 0.000 2.811 166 V HA 0.559 4.678 4.120 -0.001 0.000 0.302 166 V C -0.555 175.585 176.094 0.076 0.000 1.063 166 V CA 0.011 62.332 62.300 0.034 0.000 1.088 166 V CB 1.548 33.397 31.823 0.043 0.000 0.982 166 V HN -0.011 nan 8.190 nan 0.000 0.485 167 V N 6.053 126.063 119.914 0.161 0.000 2.891 167 V HA 0.353 4.473 4.120 -0.001 0.000 0.304 167 V C -0.339 175.795 176.094 0.068 0.000 1.171 167 V CA -1.113 61.257 62.300 0.117 0.000 0.943 167 V CB 1.971 33.828 31.823 0.057 0.000 1.037 167 V HN 0.929 nan 8.190 nan 0.000 0.427 168 K N 1.806 122.146 120.400 -0.099 0.000 2.349 168 K HA 0.332 4.651 4.320 -0.001 0.000 0.288 168 K C 0.752 177.202 176.600 -0.251 0.000 1.058 168 K CA 0.512 56.476 56.287 -0.537 0.000 0.953 168 K CB 0.879 33.013 32.500 -0.611 0.000 0.997 168 K HN 0.957 nan 8.250 nan 0.000 0.477 169 T N 0.369 114.794 114.554 -0.215 0.000 3.040 169 T HA 0.099 4.448 4.350 -0.001 0.000 0.266 169 T C 0.121 174.795 174.700 -0.043 0.000 1.005 169 T CA -0.239 61.813 62.100 -0.078 0.000 0.906 169 T CB -0.030 68.833 68.868 -0.009 0.000 1.082 169 T HN 0.520 nan 8.240 nan 0.000 0.531 170 H N 1.154 120.131 119.070 -0.154 0.000 2.771 170 H HA 0.467 5.022 4.556 -0.001 0.000 0.361 170 H C 0.400 175.656 175.328 -0.120 0.000 1.108 170 H CA -0.125 55.862 56.048 -0.102 0.000 1.201 170 H CB 2.693 32.417 29.762 -0.062 0.000 1.681 170 H HN 0.134 nan 8.280 nan 0.000 0.534 171 S N 3.250 118.941 115.700 -0.015 0.000 2.528 171 S HA 0.104 4.573 4.470 -0.001 0.000 0.219 171 S C 1.250 175.938 174.600 0.145 0.000 0.985 171 S CA 0.042 58.256 58.200 0.023 0.000 0.914 171 S CB 0.369 63.533 63.200 -0.061 0.000 0.776 171 S HN 0.563 nan 8.310 nan 0.000 0.526 172 L N 0.016 121.472 121.223 0.390 0.000 2.641 172 L HA 0.333 4.672 4.340 -0.001 0.000 0.207 172 L C 0.917 177.812 176.870 0.041 0.000 1.049 172 L CA -0.165 54.788 54.840 0.189 0.000 0.866 172 L CB -0.407 41.772 42.059 0.199 0.000 1.264 172 L HN 0.238 nan 8.230 nan 0.000 0.483 173 N N 1.154 119.739 118.700 -0.192 0.000 2.441 173 N HA -0.033 4.706 4.740 -0.001 0.000 0.251 173 N C 1.211 176.655 175.510 -0.110 0.000 1.242 173 N CA 0.321 53.180 53.050 -0.319 0.000 0.898 173 N CB 2.104 40.166 38.487 -0.709 0.000 1.100 173 N HN 0.037 nan 8.380 nan 0.000 0.443 174 V N -0.218 119.659 119.914 -0.061 0.000 2.594 174 V HA -0.100 4.019 4.120 -0.001 0.000 0.253 174 V C 0.801 176.916 176.094 0.035 0.000 1.069 174 V CA 1.351 63.656 62.300 0.007 0.000 1.082 174 V CB -0.459 31.370 31.823 0.010 0.000 0.680 174 V HN 0.544 nan 8.190 nan 0.000 0.469 175 D N 0.904 121.301 120.400 -0.005 0.000 2.517 175 D HA 0.566 5.205 4.640 -0.001 0.000 0.220 175 D C 0.808 177.133 176.300 0.041 0.000 1.158 175 D CA 0.597 54.619 54.000 0.038 0.000 0.992 175 D CB 0.746 41.558 40.800 0.020 0.000 1.058 175 D HN 0.426 nan 8.370 nan 0.000 0.516 176 A N 3.069 125.949 122.820 0.100 0.000 2.324 176 A HA 0.248 4.567 4.320 -0.001 0.000 0.220 176 A C 0.114 177.556 177.584 -0.237 0.000 1.209 176 A CA -0.081 51.932 52.037 -0.040 0.000 0.918 176 A CB 0.234 19.174 19.000 -0.101 0.000 0.959 176 A HN 0.377 nan 8.150 nan 0.000 0.507 177 F N 0.083 120.069 119.950 0.059 0.000 2.522 177 F HA 0.607 5.133 4.527 -0.001 0.000 0.324 177 F C 0.601 176.434 175.800 0.055 0.000 1.077 177 F CA 0.071 58.101 58.000 0.051 0.000 0.944 177 F CB 2.313 41.332 39.000 0.031 0.000 1.175 177 F HN 0.131 nan 8.300 nan 0.000 0.468 178 S N -0.218 115.618 115.700 0.226 0.000 2.672 178 S HA 0.679 5.149 4.470 -0.001 0.000 0.271 178 S C -1.468 173.221 174.600 0.148 0.000 1.171 178 S CA -0.988 57.311 58.200 0.166 0.000 0.817 178 S CB 1.562 64.837 63.200 0.124 0.000 1.150 178 S HN 0.361 nan 8.310 nan 0.000 0.478 179 S N 1.967 117.751 115.700 0.139 0.000 2.399 179 S HA 0.430 4.900 4.470 -0.001 0.000 0.215 179 S C -2.353 172.344 174.600 0.161 0.000 1.456 179 S CA -1.113 57.172 58.200 0.142 0.000 1.199 179 S CB 0.989 64.287 63.200 0.164 0.000 1.063 179 S HN 0.546 nan 8.310 nan 0.000 0.476 180 P HA -0.179 nan 4.420 nan 0.000 0.218 180 P C 0.563 177.943 177.300 0.133 0.000 1.150 180 P CA 1.498 64.667 63.100 0.114 0.000 0.841 180 P CB 0.202 31.959 31.700 0.094 0.000 0.784 181 D N -3.175 117.350 120.400 0.209 0.000 2.514 181 D HA 0.124 4.763 4.640 -0.001 0.000 0.249 181 D C 1.748 178.144 176.300 0.160 0.000 1.036 181 D CA 0.578 54.691 54.000 0.189 0.000 0.911 181 D CB -0.391 40.557 40.800 0.246 0.000 1.145 181 D HN 0.221 nan 8.370 nan 0.000 0.495 182 F N 1.179 121.159 119.950 0.050 0.000 2.374 182 F HA 0.264 4.790 4.527 -0.001 0.000 0.291 182 F C 1.743 177.586 175.800 0.071 0.000 1.084 182 F CA 0.628 58.663 58.000 0.058 0.000 1.413 182 F CB 0.367 39.402 39.000 0.059 0.000 1.099 182 F HN 0.009 nan 8.300 nan 0.000 0.534 183 G N 0.664 109.629 108.800 0.274 0.000 2.725 183 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.220 183 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.220 183 G C -1.421 173.607 174.900 0.214 0.000 1.357 183 G CA -0.724 44.497 45.100 0.202 0.000 0.866 183 G HN 0.087 nan 8.290 nan 0.000 0.548 184 D N 0.092 120.618 120.400 0.210 0.000 2.302 184 D HA 0.443 5.082 4.640 -0.001 0.000 0.248 184 D C 1.766 178.207 176.300 0.236 0.000 1.094 184 D CA -0.535 53.592 54.000 0.212 0.000 0.897 184 D CB 1.319 42.261 40.800 0.238 0.000 1.200 184 D HN 0.368 nan 8.370 nan 0.000 0.429 185 L N 0.634 121.972 121.223 0.192 0.000 2.141 185 L HA 0.081 4.421 4.340 -0.001 0.000 0.209 185 L C 1.374 178.357 176.870 0.188 0.000 1.094 185 L CA 1.167 56.145 54.840 0.230 0.000 0.763 185 L CB -0.126 42.077 42.059 0.239 0.000 0.908 185 L HN 0.594 nan 8.230 nan 0.000 0.437 186 G N -2.969 105.839 108.800 0.013 0.000 2.348 186 G HA2 0.264 4.224 3.960 -0.001 0.000 0.296 186 G HA3 0.264 4.224 3.960 -0.001 0.000 0.296 186 G C -2.403 172.377 174.900 -0.200 0.000 1.258 186 G CA -0.466 44.418 45.100 -0.361 0.000 0.868 186 G HN -0.219 nan 8.290 nan 0.000 0.488 187 Y N -0.580 119.455 120.300 -0.442 0.000 2.534 187 Y HA 0.716 5.265 4.550 -0.001 0.000 0.345 187 Y C -0.728 175.117 175.900 -0.091 0.000 1.031 187 Y CA -0.996 57.004 58.100 -0.167 0.000 1.022 187 Y CB 1.921 40.359 38.460 -0.037 0.000 1.292 187 Y HN 0.513 nan 8.280 nan 0.000 0.459 188 I N 6.005 126.397 120.570 -0.297 0.000 2.362 188 I HA 0.426 4.595 4.170 -0.001 0.000 0.289 188 I C -1.129 175.026 176.117 0.065 0.000 0.994 188 I CA -1.039 60.212 61.300 -0.081 0.000 1.158 188 I CB 1.452 39.350 38.000 -0.171 0.000 1.315 188 I HN 0.254 nan 8.210 nan 0.000 0.451 189 V N 5.449 125.546 119.914 0.306 0.000 2.304 189 V HA 0.246 4.365 4.120 -0.001 0.000 0.278 189 V C -0.263 175.972 176.094 0.236 0.000 1.018 189 V CA -0.325 62.162 62.300 0.312 0.000 0.814 189 V CB 0.886 32.907 31.823 0.328 0.000 1.021 189 V HN 0.827 nan 8.190 nan 0.000 0.440 190 D N 4.300 124.799 120.400 0.165 0.000 2.870 190 D HA -0.181 4.458 4.640 -0.001 0.000 0.228 190 D C 1.340 177.749 176.300 0.181 0.000 1.147 190 D CA 1.957 56.042 54.000 0.142 0.000 0.757 190 D CB -1.207 39.667 40.800 0.123 0.000 1.091 190 D HN 1.313 nan 8.370 nan 0.000 0.429 191 G N -1.491 107.427 108.800 0.196 0.000 2.195 191 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.246 191 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.246 191 G C 0.214 175.140 174.900 0.044 0.000 0.984 191 G CA 0.441 45.658 45.100 0.195 0.000 0.633 191 G HN 0.306 nan 8.290 nan 0.000 0.525 192 K N 0.825 121.262 120.400 0.061 0.000 2.183 192 K HA 0.615 4.934 4.320 -0.001 0.000 0.274 192 K C 0.210 176.702 176.600 -0.180 0.000 1.009 192 K CA -0.541 55.700 56.287 -0.076 0.000 0.888 192 K CB 2.294 34.775 32.500 -0.032 0.000 1.078 192 K HN 0.129 nan 8.250 nan 0.000 0.459 193 V N 4.334 124.013 119.914 -0.392 0.000 2.465 193 V HA 0.377 4.496 4.120 -0.001 0.000 0.279 193 V C -0.438 175.230 176.094 -0.711 0.000 1.045 193 V CA -0.562 61.477 62.300 -0.435 0.000 0.938 193 V CB 0.115 31.713 31.823 -0.376 0.000 0.986 193 V HN 0.474 nan 8.190 nan 0.000 0.467 194 F N 4.373 124.107 119.950 -0.361 0.000 2.499 194 F HA 0.588 5.114 4.527 -0.001 0.000 0.333 194 F C -0.298 175.142 175.800 -0.599 0.000 1.138 194 F CA -0.507 57.301 58.000 -0.320 0.000 0.945 194 F CB 1.315 40.205 39.000 -0.182 0.000 1.181 194 F HN 0.281 nan 8.300 nan 0.000 0.435 195 F N 2.757 122.665 119.950 -0.071 0.000 2.394 195 F HA 0.309 4.835 4.527 -0.001 0.000 0.340 195 F C 0.303 176.111 175.800 0.012 0.000 1.105 195 F CA -0.270 57.668 58.000 -0.104 0.000 1.124 195 F CB 0.736 39.721 39.000 -0.025 0.000 1.145 195 F HN 0.456 nan 8.300 nan 0.000 0.505 196 Y N 0.210 120.690 120.300 0.299 0.000 2.559 196 Y HA 0.234 4.783 4.550 -0.001 0.000 0.279 196 Y C 0.295 176.298 175.900 0.172 0.000 1.117 196 Y CA -0.601 57.617 58.100 0.197 0.000 1.263 196 Y CB -0.354 38.195 38.460 0.148 0.000 1.230 196 Y HN 0.414 nan 8.280 nan 0.000 0.528 197 N N -0.431 118.476 118.700 0.344 0.000 2.321 197 N HA 0.257 4.997 4.740 -0.001 0.000 0.290 197 N C -1.374 174.242 175.510 0.178 0.000 1.212 197 N CA -0.782 52.407 53.050 0.233 0.000 0.767 197 N CB 1.370 39.992 38.487 0.223 0.000 1.494 197 N HN -0.106 nan 8.380 nan 0.000 0.479 198 N N 0.854 119.630 118.700 0.127 0.000 2.417 198 N HA 0.228 4.967 4.740 -0.001 0.000 0.274 198 N C -1.064 174.530 175.510 0.141 0.000 0.987 198 N CA -0.295 52.814 53.050 0.098 0.000 0.912 198 N CB 2.044 40.569 38.487 0.063 0.000 1.177 198 N HN 0.218 nan 8.380 nan 0.000 0.490 199 V N 4.249 124.264 119.914 0.167 0.000 2.763 199 V HA 0.048 4.168 4.120 -0.001 0.000 0.306 199 V C 1.395 177.623 176.094 0.223 0.000 1.059 199 V CA 0.595 63.038 62.300 0.238 0.000 1.138 199 V CB 0.372 32.334 31.823 0.231 0.000 0.940 199 V HN 0.595 nan 8.190 nan 0.000 0.489 200 I N 4.418 125.119 120.570 0.218 0.000 3.228 200 I HA 0.112 4.281 4.170 -0.001 0.000 0.279 200 I C 1.030 177.229 176.117 0.136 0.000 1.221 200 I CA -0.071 61.314 61.300 0.142 0.000 1.458 200 I CB -0.215 37.838 38.000 0.089 0.000 1.105 200 I HN 0.508 nan 8.210 nan 0.000 0.445 201 K N 2.904 123.432 120.400 0.214 0.000 2.451 201 K HA 0.192 4.511 4.320 -0.001 0.000 0.280 201 K C 0.142 176.832 176.600 0.149 0.000 1.020 201 K CA 0.008 56.401 56.287 0.176 0.000 1.008 201 K CB 0.558 33.213 32.500 0.257 0.000 0.917 201 K HN 0.080 nan 8.250 nan 0.000 0.478 202 A N 3.817 126.650 122.820 0.021 0.000 2.531 202 A HA 0.131 4.450 4.320 -0.001 0.000 0.236 202 A C 0.010 177.681 177.584 0.145 0.000 1.062 202 A CA 0.300 52.317 52.037 -0.032 0.000 0.760 202 A CB -0.404 18.552 19.000 -0.072 0.000 0.995 202 A HN 0.914 nan 8.150 nan 0.000 0.501 203 H N -1.493 117.645 119.070 0.114 0.000 2.990 203 H HA 0.685 5.240 4.556 -0.001 0.000 0.343 203 H C 0.544 175.876 175.328 0.007 0.000 1.270 203 H CA 0.052 56.140 56.048 0.067 0.000 1.118 203 H CB -0.011 29.777 29.762 0.044 0.000 1.861 203 H HN 1.423 nan 8.280 nan 0.000 0.544 204 T N -1.274 113.371 114.554 0.152 0.000 13.879 204 T HA -0.426 3.923 4.350 -0.001 0.000 0.418 204 T C 1.473 176.167 174.700 -0.010 0.000 1.442 204 T CA 1.784 63.924 62.100 0.066 0.000 2.336 204 T CB -1.540 67.406 68.868 0.130 0.000 2.768 204 T HN 0.809 nan 8.240 nan 0.000 0.395 205 K N 1.765 122.158 120.400 -0.011 0.000 2.113 205 K HA -0.073 4.247 4.320 -0.001 0.000 0.208 205 K C 2.040 178.602 176.600 -0.065 0.000 1.047 205 K CA 1.917 58.177 56.287 -0.045 0.000 0.928 205 K CB -0.414 32.059 32.500 -0.045 0.000 0.716 205 K HN 0.547 nan 8.250 nan 0.000 0.446 206 N N 0.134 118.791 118.700 -0.070 0.000 2.322 206 N HA 0.049 4.788 4.740 -0.001 0.000 0.194 206 N C -0.406 175.114 175.510 0.017 0.000 1.126 206 N CA 0.098 53.116 53.050 -0.053 0.000 0.845 206 N CB 0.674 39.105 38.487 -0.093 0.000 0.976 206 N HN 0.086 nan 8.380 nan 0.000 0.475 207 A N 1.620 124.400 122.820 -0.067 0.000 2.312 207 A HA 0.488 4.807 4.320 -0.001 0.000 0.328 207 A C -1.840 175.472 177.584 -0.454 0.000 1.158 207 A CA -1.294 50.569 52.037 -0.290 0.000 0.821 207 A CB 1.225 20.034 19.000 -0.319 0.000 1.170 207 A HN -0.082 nan 8.150 nan 0.000 0.490 208 P HA 0.229 nan 4.420 nan 0.000 0.263 208 P C -0.778 176.057 177.300 -0.776 0.000 1.448 208 P CA 0.049 62.734 63.100 -0.692 0.000 0.983 208 P CB -0.150 31.157 31.700 -0.656 0.000 1.481 209 F N 1.095 120.827 119.950 -0.363 0.000 2.410 209 F HA 0.446 4.972 4.527 -0.002 0.000 0.349 209 F C 0.752 176.417 175.800 -0.225 0.000 1.117 209 F CA -0.798 57.015 58.000 -0.312 0.000 1.104 209 F CB 0.748 39.501 39.000 -0.412 0.000 1.122 209 F HN -0.216 nan 8.300 nan 0.000 0.483 210 D N 2.465 122.873 120.400 0.015 0.000 2.481 210 D HA 0.347 4.986 4.640 -0.001 0.000 0.246 210 D C 0.065 176.379 176.300 0.024 0.000 1.109 210 D CA -0.507 53.489 54.000 -0.006 0.000 0.845 210 D CB 1.688 42.479 40.800 -0.015 0.000 1.160 210 D HN 0.328 nan 8.370 nan 0.000 0.534 211 V N 1.804 121.731 119.914 0.023 0.000 3.376 211 V HA 0.165 4.284 4.120 -0.001 0.000 0.313 211 V C 1.551 177.687 176.094 0.070 0.000 1.393 211 V CA 0.608 62.949 62.300 0.068 0.000 1.125 211 V CB -0.321 31.581 31.823 0.132 0.000 1.037 211 V HN 0.473 nan 8.190 nan 0.000 0.440 212 S N 1.186 116.912 115.700 0.044 0.000 2.419 212 S HA -0.094 4.375 4.470 -0.001 0.000 0.233 212 S C 1.552 176.176 174.600 0.040 0.000 1.016 212 S CA 1.337 59.561 58.200 0.041 0.000 0.974 212 S CB -0.489 62.726 63.200 0.026 0.000 0.786 212 S HN 0.728 nan 8.310 nan 0.000 0.492 213 K N 0.646 121.069 120.400 0.039 0.000 2.440 213 K HA 0.410 4.729 4.320 -0.001 0.000 0.206 213 K C -0.562 176.063 176.600 0.042 0.000 1.025 213 K CA -0.149 56.159 56.287 0.036 0.000 1.135 213 K CB 0.316 32.833 32.500 0.029 0.000 0.856 213 K HN 0.373 nan 8.250 nan 0.000 0.502 214 L N 0.692 121.948 121.223 0.056 0.000 2.322 214 L HA 0.270 4.609 4.340 -0.001 0.000 0.279 214 L C 1.172 178.075 176.870 0.056 0.000 1.036 214 L CA -0.451 54.425 54.840 0.060 0.000 0.807 214 L CB 1.646 43.753 42.059 0.079 0.000 1.226 214 L HN 0.093 nan 8.230 nan 0.000 0.433 215 T N -3.478 111.101 114.554 0.042 0.000 3.010 215 T HA 0.201 4.550 4.350 -0.001 0.000 0.257 215 T C 0.406 175.120 174.700 0.023 0.000 1.020 215 T CA 0.161 62.279 62.100 0.030 0.000 0.938 215 T CB 0.246 69.126 68.868 0.020 0.000 1.049 215 T HN 0.621 nan 8.240 nan 0.000 0.522 216 S N 0.157 115.876 115.700 0.032 0.000 2.615 216 S HA 0.767 5.236 4.470 -0.001 0.000 0.269 216 S C -1.663 172.963 174.600 0.044 0.000 1.161 216 S CA -1.083 57.130 58.200 0.023 0.000 0.817 216 S CB 1.369 64.576 63.200 0.010 0.000 1.131 216 S HN 0.253 nan 8.310 nan 0.000 0.467 217 L N 0.629 121.874 121.223 0.038 0.000 2.333 217 L HA 0.653 4.992 4.340 -0.001 0.000 0.263 217 L C -2.516 174.383 176.870 0.050 0.000 1.014 217 L CA -2.417 52.461 54.840 0.063 0.000 0.820 217 L CB 1.808 43.921 42.059 0.091 0.000 1.352 217 L HN 0.533 nan 8.230 nan 0.000 0.421 218 P HA 0.058 nan 4.420 nan 0.000 0.266 218 P C -0.944 176.392 177.300 0.060 0.000 1.195 218 P CA -0.250 62.888 63.100 0.063 0.000 0.768 218 P CB 0.429 32.175 31.700 0.077 0.000 0.838 219 K N 2.161 122.594 120.400 0.055 0.000 2.383 219 K HA 0.300 4.620 4.320 -0.001 0.000 0.286 219 K C -1.039 175.608 176.600 0.077 0.000 1.051 219 K CA -0.139 56.180 56.287 0.053 0.000 0.974 219 K CB 0.123 32.652 32.500 0.048 0.000 0.968 219 K HN 0.180 nan 8.250 nan 0.000 0.475 220 V N 4.683 124.643 119.914 0.076 0.000 2.623 220 V HA 0.293 4.412 4.120 -0.001 0.000 0.304 220 V C -0.694 175.455 176.094 0.091 0.000 1.054 220 V CA -0.956 61.403 62.300 0.098 0.000 0.882 220 V CB 1.982 33.876 31.823 0.119 0.000 1.002 220 V HN 0.840 nan 8.190 nan 0.000 0.424 221 D N 3.295 123.755 120.400 0.099 0.000 2.497 221 D HA 0.689 5.328 4.640 -0.001 0.000 0.243 221 D C -0.872 175.492 176.300 0.107 0.000 1.039 221 D CA -0.368 53.688 54.000 0.093 0.000 1.052 221 D CB 3.011 43.863 40.800 0.086 0.000 1.344 221 D HN 0.318 nan 8.370 nan 0.000 0.553 222 I N 1.064 121.699 120.570 0.107 0.000 2.498 222 I HA 0.383 4.552 4.170 -0.001 0.000 0.290 222 I C -0.485 175.715 176.117 0.139 0.000 1.032 222 I CA -0.613 60.763 61.300 0.126 0.000 1.073 222 I CB 2.039 40.120 38.000 0.135 0.000 1.251 222 I HN 0.031 nan 8.210 nan 0.000 0.426 223 L N 4.614 125.930 121.223 0.156 0.000 2.279 223 L HA 0.571 4.911 4.340 -0.001 0.000 0.262 223 L C -1.421 175.602 176.870 0.255 0.000 1.019 223 L CA -0.998 53.957 54.840 0.191 0.000 0.823 223 L CB 2.476 44.627 42.059 0.154 0.000 1.358 223 L HN 0.430 nan 8.230 nan 0.000 0.432 224 Y N -0.422 119.967 120.300 0.149 0.000 2.536 224 Y HA 0.499 5.048 4.550 -0.001 0.000 0.347 224 Y C -0.198 175.851 175.900 0.249 0.000 1.000 224 Y CA -0.309 57.901 58.100 0.183 0.000 1.051 224 Y CB 2.348 40.912 38.460 0.173 0.000 1.259 224 Y HN 0.435 nan 8.280 nan 0.000 0.468 225 S N 3.813 119.548 115.700 0.057 0.000 2.532 225 S HA 0.810 5.279 4.470 -0.001 0.000 0.301 225 S C -1.690 173.042 174.600 0.219 0.000 1.083 225 S CA -0.231 58.003 58.200 0.056 0.000 1.025 225 S CB 0.533 63.705 63.200 -0.046 0.000 1.056 225 S HN 0.621 nan 8.310 nan 0.000 0.494 226 Y N -0.229 120.110 120.300 0.064 0.000 2.788 226 Y HA 0.620 5.169 4.550 -0.001 0.000 0.335 226 Y C -0.239 175.693 175.900 0.053 0.000 1.287 226 Y CA -1.290 56.860 58.100 0.083 0.000 1.068 226 Y CB 0.451 38.992 38.460 0.135 0.000 1.340 226 Y HN 0.435 nan 8.280 nan 0.000 0.449 227 S N 0.879 116.709 115.700 0.217 0.000 2.562 227 S HA 0.128 4.597 4.470 -0.001 0.000 0.281 227 S C 0.351 174.932 174.600 -0.032 0.000 1.333 227 S CA 0.760 59.035 58.200 0.125 0.000 1.052 227 S CB -0.585 62.701 63.200 0.144 0.000 0.884 227 S HN 0.896 nan 8.310 nan 0.000 0.506 228 N N 1.935 120.533 118.700 -0.170 0.000 2.735 228 N HA -0.198 4.541 4.740 -0.001 0.000 0.248 228 N C -1.004 174.198 175.510 -0.514 0.000 1.083 228 N CA 0.784 53.672 53.050 -0.270 0.000 0.703 228 N CB -0.877 37.592 38.487 -0.029 0.000 1.005 228 N HN 0.732 nan 8.380 nan 0.000 0.550 229 D N -0.608 119.142 120.400 -1.082 0.000 2.533 229 D HA 0.128 4.767 4.640 -0.001 0.000 0.236 229 D C 1.142 177.120 176.300 -0.538 0.000 1.137 229 D CA 1.329 54.666 54.000 -1.104 0.000 0.867 229 D CB 0.459 40.666 40.800 -0.987 0.000 1.170 229 D HN 0.414 nan 8.370 nan 0.000 0.474 230 G N 1.789 110.418 108.800 -0.285 0.000 3.735 230 G HA2 0.035 3.994 3.960 -0.001 0.000 0.283 230 G HA3 0.035 3.994 3.960 -0.001 0.000 0.283 230 G C 1.137 176.048 174.900 0.018 0.000 1.007 230 G CA -0.242 44.822 45.100 -0.059 0.000 0.821 230 G HN 0.422 nan 8.290 nan 0.000 0.505 231 S N 0.526 116.227 115.700 0.001 0.000 2.447 231 S HA -0.035 4.434 4.470 -0.001 0.000 0.233 231 S C 2.570 177.204 174.600 0.056 0.000 1.006 231 S CA 0.830 59.075 58.200 0.075 0.000 0.957 231 S CB -0.078 63.183 63.200 0.103 0.000 0.773 231 S HN 0.523 nan 8.310 nan 0.000 0.507 232 G N 2.112 110.927 108.800 0.025 0.000 2.556 232 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.220 232 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.220 232 G C 1.425 176.355 174.900 0.051 0.000 1.156 232 G CA 1.453 46.574 45.100 0.036 0.000 0.766 232 G HN 0.451 nan 8.290 nan 0.000 0.583 233 V N 1.365 121.309 119.914 0.051 0.000 2.343 233 V HA -0.134 3.985 4.120 -0.001 0.000 0.247 233 V C 3.303 179.444 176.094 0.080 0.000 1.051 233 V CA 2.192 64.529 62.300 0.061 0.000 1.036 233 V CB -0.858 30.998 31.823 0.055 0.000 0.654 233 V HN 0.539 nan 8.190 nan 0.000 0.451 234 A N -0.213 122.658 122.820 0.086 0.000 1.930 234 A HA -0.021 4.299 4.320 -0.001 0.000 0.217 234 A C 2.443 180.096 177.584 0.115 0.000 1.175 234 A CA 1.776 53.873 52.037 0.100 0.000 0.627 234 A CB -0.738 18.321 19.000 0.099 0.000 0.815 234 A HN 0.552 nan 8.150 nan 0.000 0.443 235 A N 0.287 123.169 122.820 0.104 0.000 1.892 235 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 235 A C 2.120 179.788 177.584 0.139 0.000 1.188 235 A CA 2.024 54.125 52.037 0.107 0.000 0.631 235 A CB -0.522 18.522 19.000 0.073 0.000 0.822 235 A HN 0.559 nan 8.150 nan 0.000 0.447 236 K N -0.471 120.002 120.400 0.122 0.000 2.026 236 K HA -0.085 4.234 4.320 -0.001 0.000 0.208 236 K C 2.382 179.070 176.600 0.148 0.000 1.048 236 K CA 1.198 57.570 56.287 0.141 0.000 0.929 236 K CB -0.412 32.146 32.500 0.096 0.000 0.713 236 K HN 0.445 nan 8.250 nan 0.000 0.439 237 A N 1.687 124.595 122.820 0.147 0.000 1.883 237 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 237 A C 2.193 179.981 177.584 0.340 0.000 1.186 237 A CA 1.432 53.599 52.037 0.218 0.000 0.624 237 A CB -0.761 18.392 19.000 0.255 0.000 0.822 237 A HN 0.170 nan 8.150 nan 0.000 0.444 238 L N -2.248 119.130 121.223 0.258 0.000 2.017 238 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 238 L C 2.509 179.514 176.870 0.225 0.000 1.073 238 L CA 1.645 56.629 54.840 0.239 0.000 0.745 238 L CB -0.565 41.601 42.059 0.178 0.000 0.894 238 L HN 0.495 nan 8.230 nan 0.000 0.432 239 F N 1.071 121.057 119.950 0.060 0.000 2.134 239 F HA -0.237 4.289 4.527 -0.001 0.000 0.299 239 F C 2.551 178.346 175.800 -0.009 0.000 1.097 239 F CA 1.926 59.941 58.000 0.024 0.000 1.264 239 F CB -0.283 38.722 39.000 0.010 0.000 1.001 239 F HN 0.121 nan 8.300 nan 0.000 0.479 240 E N -0.945 119.141 120.200 -0.191 0.000 2.110 240 E HA -0.255 4.094 4.350 -0.001 0.000 0.193 240 E C 1.528 177.899 176.600 -0.382 0.000 0.988 240 E CA 1.531 57.705 56.400 -0.377 0.000 0.804 240 E CB -0.317 29.182 29.700 -0.336 0.000 0.745 240 E HN 0.641 nan 8.360 nan 0.000 0.458 241 H N -1.821 117.196 119.070 -0.088 0.000 2.547 241 H HA 0.219 4.774 4.556 -0.001 0.000 0.266 241 H C 0.970 176.254 175.328 -0.073 0.000 0.988 241 H CA 0.609 56.619 56.048 -0.064 0.000 1.147 241 H CB 0.951 30.698 29.762 -0.024 0.000 1.365 241 H HN 0.365 nan 8.280 nan 0.000 0.589 242 G N -0.138 108.636 108.800 -0.043 0.000 2.205 242 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.180 242 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.180 242 G C 0.359 175.266 174.900 0.012 0.000 1.004 242 G CA -0.130 44.939 45.100 -0.051 0.000 0.670 242 G HN 0.300 nan 8.290 nan 0.000 0.496 243 T N 2.225 116.825 114.554 0.076 0.000 2.871 243 T HA 0.262 4.612 4.350 -0.001 0.000 0.296 243 T C 1.399 176.220 174.700 0.203 0.000 0.998 243 T CA 0.441 62.625 62.100 0.140 0.000 1.162 243 T CB 1.099 70.075 68.868 0.179 0.000 0.947 243 T HN 0.119 nan 8.240 nan 0.000 0.536 244 K N 1.704 122.199 120.400 0.159 0.000 2.323 244 K HA 0.200 4.520 4.320 -0.001 0.000 0.197 244 K C 1.104 177.798 176.600 0.157 0.000 1.043 244 K CA 0.236 56.627 56.287 0.173 0.000 0.997 244 K CB 0.580 33.152 32.500 0.120 0.000 0.807 244 K HN 0.744 nan 8.250 nan 0.000 0.497 245 G N 0.628 109.509 108.800 0.135 0.000 2.746 245 G HA2 0.590 4.549 3.960 -0.001 0.000 0.297 245 G HA3 0.590 4.549 3.960 -0.001 0.000 0.297 245 G C -1.313 173.649 174.900 0.103 0.000 1.426 245 G CA -0.594 44.568 45.100 0.104 0.000 0.989 245 G HN -0.035 nan 8.290 nan 0.000 0.520 246 I N 1.347 121.963 120.570 0.078 0.000 2.465 246 I HA 0.376 4.546 4.170 -0.001 0.000 0.291 246 I C -0.346 175.824 176.117 0.088 0.000 1.014 246 I CA -1.127 60.225 61.300 0.086 0.000 1.093 246 I CB 2.342 40.387 38.000 0.075 0.000 1.267 246 I HN 0.115 nan 8.210 nan 0.000 0.431 247 V N 6.822 126.800 119.914 0.107 0.000 2.439 247 V HA 0.338 4.457 4.120 -0.001 0.000 0.282 247 V C -0.004 176.150 176.094 0.099 0.000 1.039 247 V CA -0.643 61.721 62.300 0.105 0.000 0.913 247 V CB 1.793 33.696 31.823 0.133 0.000 0.983 247 V HN 0.378 nan 8.190 nan 0.000 0.460 248 V N 3.919 123.882 119.914 0.081 0.000 2.370 248 V HA 0.518 4.637 4.120 -0.001 0.000 0.283 248 V C 0.666 176.774 176.094 0.023 0.000 1.023 248 V CA -0.626 61.715 62.300 0.067 0.000 0.857 248 V CB 1.558 33.422 31.823 0.069 0.000 0.985 248 V HN 0.981 nan 8.190 nan 0.000 0.443 249 A N 4.506 127.324 122.820 -0.003 0.000 2.906 249 A HA 0.554 4.873 4.320 -0.001 0.000 0.289 249 A C 1.044 178.496 177.584 -0.219 0.000 1.675 249 A CA 0.296 52.260 52.037 -0.122 0.000 1.372 249 A CB -0.785 18.089 19.000 -0.210 0.000 1.091 249 A HN 1.031 nan 8.150 nan 0.000 0.579 250 G N 1.252 109.980 108.800 -0.120 0.000 2.667 250 G HA2 0.397 4.356 3.960 -0.001 0.000 0.250 250 G HA3 0.397 4.356 3.960 -0.001 0.000 0.250 250 G C 0.536 175.354 174.900 -0.137 0.000 1.212 250 G CA 0.334 45.366 45.100 -0.114 0.000 0.874 250 G HN 1.136 nan 8.290 nan 0.000 0.561 251 S N -0.145 115.496 115.700 -0.097 0.000 2.586 251 S HA 0.629 5.098 4.470 -0.001 0.000 0.274 251 S C 1.242 175.812 174.600 -0.050 0.000 1.281 251 S CA 0.411 58.570 58.200 -0.070 0.000 1.035 251 S CB 1.005 64.189 63.200 -0.026 0.000 0.962 251 S HN 2.387 nan 8.310 nan 0.000 0.512 252 G N 2.140 110.920 108.800 -0.034 0.000 2.651 252 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.315 252 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.315 252 G C 0.556 175.439 174.900 -0.029 0.000 1.258 252 G CA 0.469 45.554 45.100 -0.025 0.000 1.002 252 G HN 2.106 nan 8.290 nan 0.000 0.551 253 A N 0.629 123.430 122.820 -0.031 0.000 3.197 253 A HA 0.654 4.973 4.320 -0.001 0.000 0.263 253 A C 1.827 179.385 177.584 -0.043 0.000 1.524 253 A CA 1.362 53.382 52.037 -0.028 0.000 1.176 253 A CB -1.146 17.840 19.000 -0.023 0.000 1.096 253 A HN 2.831 nan 8.150 nan 0.000 0.655 254 G N -0.358 108.412 108.800 -0.051 0.000 2.143 254 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.249 254 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.249 254 G C 0.354 175.198 174.900 -0.094 0.000 0.981 254 G CA 0.226 45.286 45.100 -0.066 0.000 0.665 254 G HN 0.742 nan 8.290 nan 0.000 0.528 255 S N 0.083 115.732 115.700 -0.086 0.000 2.533 255 S HA 0.503 4.972 4.470 -0.001 0.000 0.282 255 S C 0.621 175.166 174.600 -0.092 0.000 1.304 255 S CA 0.209 58.350 58.200 -0.099 0.000 1.063 255 S CB 0.664 63.817 63.200 -0.079 0.000 0.881 255 S HN 0.409 nan 8.310 nan 0.000 0.493 256 I N 3.411 123.913 120.570 -0.112 0.000 2.378 256 I HA 0.217 4.386 4.170 -0.001 0.000 0.291 256 I C 0.569 176.659 176.117 -0.045 0.000 0.992 256 I CA -0.764 60.496 61.300 -0.067 0.000 1.154 256 I CB 1.011 38.972 38.000 -0.065 0.000 1.315 256 I HN 0.609 nan 8.210 nan 0.000 0.448 257 H N 6.454 125.462 119.070 -0.104 0.000 3.001 257 H HA -0.027 4.528 4.556 -0.001 0.000 0.334 257 H C 0.921 176.199 175.328 -0.083 0.000 1.034 257 H CA 1.066 57.052 56.048 -0.103 0.000 1.420 257 H CB 1.034 30.707 29.762 -0.149 0.000 1.405 257 H HN 0.674 nan 8.280 nan 0.000 0.593 258 K N 3.831 124.104 120.400 -0.211 0.000 2.034 258 K HA -0.284 4.036 4.320 -0.001 0.000 0.214 258 K C 1.545 178.205 176.600 0.100 0.000 1.051 258 K CA 1.926 58.175 56.287 -0.064 0.000 0.931 258 K CB 0.083 32.499 32.500 -0.141 0.000 0.715 258 K HN 0.602 nan 8.250 nan 0.000 0.446 259 N N 0.855 119.726 118.700 0.286 0.000 2.064 259 N HA -0.297 4.442 4.740 -0.001 0.000 0.200 259 N C 1.774 177.332 175.510 0.081 0.000 1.028 259 N CA 2.064 55.211 53.050 0.162 0.000 0.880 259 N CB -0.548 37.984 38.487 0.075 0.000 1.062 259 N HN 0.433 nan 8.380 nan 0.000 0.454 260 Q N 0.493 120.336 119.800 0.071 0.000 2.083 260 Q HA -0.057 4.282 4.340 -0.001 0.000 0.198 260 Q C 2.011 178.052 176.000 0.067 0.000 0.969 260 Q CA 1.202 57.029 55.803 0.040 0.000 0.838 260 Q CB 0.021 28.766 28.738 0.012 0.000 0.900 260 Q HN 0.305 nan 8.270 nan 0.000 0.436 261 K N 0.335 120.779 120.400 0.073 0.000 2.057 261 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 261 K C 1.292 177.963 176.600 0.119 0.000 1.049 261 K CA 1.859 58.203 56.287 0.096 0.000 0.931 261 K CB 0.004 32.512 32.500 0.014 0.000 0.714 261 K HN 0.403 nan 8.250 nan 0.000 0.440 262 D N -0.273 120.169 120.400 0.071 0.000 2.347 262 D HA -0.098 4.542 4.640 -0.001 0.000 0.215 262 D C 1.699 178.026 176.300 0.046 0.000 0.976 262 D CA 0.327 54.364 54.000 0.063 0.000 0.884 262 D CB -0.148 40.676 40.800 0.039 0.000 0.915 262 D HN 0.009 nan 8.370 nan 0.000 0.526 263 V N 0.726 120.666 119.914 0.044 0.000 2.358 263 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 263 V C 2.526 178.621 176.094 0.002 0.000 1.047 263 V CA 1.250 63.565 62.300 0.025 0.000 1.035 263 V CB -0.508 31.333 31.823 0.031 0.000 0.658 263 V HN 0.247 nan 8.190 nan 0.000 0.452 264 L N -0.646 120.595 121.223 0.030 0.000 2.046 264 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 264 L C 2.537 179.352 176.870 -0.092 0.000 1.077 264 L CA 1.626 56.455 54.840 -0.018 0.000 0.747 264 L CB -0.660 41.457 42.059 0.096 0.000 0.896 264 L HN 0.247 nan 8.230 nan 0.000 0.432 265 K N 0.493 120.903 120.400 0.017 0.000 2.020 265 K HA -0.234 4.085 4.320 -0.001 0.000 0.212 265 K C 2.004 178.562 176.600 -0.070 0.000 1.050 265 K CA 1.922 58.201 56.287 -0.014 0.000 0.929 265 K CB -0.176 32.369 32.500 0.074 0.000 0.714 265 K HN 0.314 nan 8.250 nan 0.000 0.443 266 E N 0.386 120.557 120.200 -0.047 0.000 2.085 266 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 266 E C 1.966 178.494 176.600 -0.121 0.000 0.994 266 E CA 1.333 57.698 56.400 -0.058 0.000 0.801 266 E CB -0.162 29.522 29.700 -0.027 0.000 0.743 266 E HN 0.228 nan 8.360 nan 0.000 0.453 267 L N 0.485 121.598 121.223 -0.183 0.000 2.156 267 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 267 L C 2.384 179.022 176.870 -0.387 0.000 1.095 267 L CA 0.494 55.117 54.840 -0.362 0.000 0.770 267 L CB -0.315 41.485 42.059 -0.431 0.000 0.914 267 L HN 0.159 nan 8.230 nan 0.000 0.439 268 L N 0.054 121.095 121.223 -0.304 0.000 2.043 268 L HA -0.270 4.069 4.340 -0.001 0.000 0.212 268 L C 2.490 179.243 176.870 -0.195 0.000 1.075 268 L CA 1.610 56.279 54.840 -0.286 0.000 0.752 268 L CB -0.429 41.431 42.059 -0.332 0.000 0.891 268 L HN 0.259 nan 8.230 nan 0.000 0.432 269 K N -0.125 120.186 120.400 -0.148 0.000 2.365 269 K HA -0.114 4.205 4.320 -0.001 0.000 0.199 269 K C 1.548 178.108 176.600 -0.066 0.000 1.045 269 K CA 0.802 57.037 56.287 -0.087 0.000 0.962 269 K CB 0.060 32.526 32.500 -0.057 0.000 0.759 269 K HN 0.295 nan 8.250 nan 0.000 0.469 270 K N -0.525 119.813 120.400 -0.104 0.000 2.374 270 K HA 0.103 4.422 4.320 -0.001 0.000 0.196 270 K C 0.657 177.257 176.600 0.001 0.000 1.023 270 K CA 0.403 56.677 56.287 -0.023 0.000 1.103 270 K CB 1.046 33.567 32.500 0.034 0.000 0.848 270 K HN 0.267 nan 8.250 nan 0.000 0.528 271 G N 1.616 110.360 108.800 -0.093 0.000 2.179 271 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.220 271 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.220 271 G C -0.148 174.718 174.900 -0.057 0.000 0.990 271 G CA -0.335 44.751 45.100 -0.024 0.000 0.646 271 G HN 0.197 nan 8.290 nan 0.000 0.517 272 L N 0.773 121.818 121.223 -0.297 0.000 2.485 272 L HA 0.701 5.040 4.340 -0.001 0.000 0.275 272 L C 0.291 177.064 176.870 -0.162 0.000 1.207 272 L CA -0.255 54.411 54.840 -0.289 0.000 0.855 272 L CB 0.585 42.277 42.059 -0.612 0.000 1.114 272 L HN 0.009 nan 8.230 nan 0.000 0.485 273 K N 3.390 123.752 120.400 -0.063 0.000 2.211 273 K HA 0.552 4.871 4.320 -0.001 0.000 0.275 273 K C -1.316 175.247 176.600 -0.062 0.000 1.024 273 K CA -0.292 55.968 56.287 -0.046 0.000 0.887 273 K CB 1.416 33.936 32.500 0.033 0.000 1.084 273 K HN 0.439 nan 8.250 nan 0.000 0.463 274 V N 3.986 123.832 119.914 -0.114 0.000 2.444 274 V HA 0.418 4.537 4.120 -0.001 0.000 0.294 274 V C -0.606 175.477 176.094 -0.018 0.000 1.022 274 V CA -1.026 61.223 62.300 -0.085 0.000 0.850 274 V CB 1.856 33.554 31.823 -0.209 0.000 0.992 274 V HN 0.363 nan 8.190 nan 0.000 0.426 275 V N 5.611 125.533 119.914 0.012 0.000 2.417 275 V HA 0.416 4.535 4.120 -0.001 0.000 0.291 275 V C -0.088 176.011 176.094 0.008 0.000 1.024 275 V CA -0.634 61.638 62.300 -0.046 0.000 0.861 275 V CB 2.077 33.840 31.823 -0.100 0.000 0.985 275 V HN 0.625 nan 8.190 nan 0.000 0.436 276 V N 4.545 124.456 119.914 -0.004 0.000 2.385 276 V HA 0.469 4.588 4.120 -0.001 0.000 0.269 276 V C 0.429 176.510 176.094 -0.022 0.000 1.043 276 V CA 0.306 62.612 62.300 0.009 0.000 0.906 276 V CB 1.124 32.944 31.823 -0.004 0.000 0.995 276 V HN 0.921 nan 8.190 nan 0.000 0.467 277 S N 3.387 119.088 115.700 0.002 0.000 2.801 277 S HA 0.790 5.259 4.470 -0.001 0.000 0.312 277 S C -0.298 174.297 174.600 -0.008 0.000 1.112 277 S CA -0.344 57.866 58.200 0.017 0.000 0.943 277 S CB 2.043 65.278 63.200 0.057 0.000 1.269 277 S HN 0.791 nan 8.310 nan 0.000 0.558 278 S N -0.612 115.087 115.700 -0.002 0.000 2.548 278 S HA 0.428 4.898 4.470 -0.001 0.000 0.286 278 S C 0.439 175.011 174.600 -0.047 0.000 1.098 278 S CA -0.770 57.409 58.200 -0.035 0.000 0.930 278 S CB 1.176 64.368 63.200 -0.013 0.000 1.070 278 S HN 0.763 nan 8.310 nan 0.000 0.480 279 R N 1.827 122.255 120.500 -0.121 0.000 2.313 279 R HA 0.240 4.580 4.340 -0.001 0.000 0.199 279 R C -0.292 176.011 176.300 0.005 0.000 0.958 279 R CA 0.058 56.099 56.100 -0.100 0.000 1.047 279 R CB -0.501 29.599 30.300 -0.333 0.000 0.955 279 R HN 0.323 nan 8.270 nan 0.000 0.481 280 V N 2.039 121.953 119.914 0.000 0.000 2.439 280 V HA 0.022 4.141 4.120 -0.001 0.000 0.282 280 V C 1.748 177.861 176.094 0.032 0.000 1.039 280 V CA -0.634 61.678 62.300 0.019 0.000 0.913 280 V CB 1.808 33.636 31.823 0.009 0.000 0.983 280 V HN 0.068 nan 8.190 nan 0.000 0.460 281 V N 2.330 122.267 119.914 0.037 0.000 2.332 281 V HA -0.019 4.100 4.120 -0.001 0.000 0.248 281 V C 1.006 177.131 176.094 0.051 0.000 1.055 281 V CA 1.623 63.949 62.300 0.043 0.000 1.038 281 V CB -0.981 30.865 31.823 0.039 0.000 0.651 281 V HN 0.890 nan 8.190 nan 0.000 0.450 282 A N -0.960 121.888 122.820 0.047 0.000 2.380 282 A HA 0.821 5.141 4.320 -0.001 0.000 0.315 282 A C 0.254 177.865 177.584 0.045 0.000 1.101 282 A CA 0.064 52.133 52.037 0.055 0.000 0.771 282 A CB 1.222 20.252 19.000 0.050 0.000 1.287 282 A HN 1.768 nan 8.150 nan 0.000 0.436 283 G N -1.159 107.671 108.800 0.051 0.000 2.525 283 G HA2 0.205 4.164 3.960 -0.001 0.000 0.685 283 G HA3 0.205 4.164 3.960 -0.001 0.000 0.685 283 G C -0.509 174.420 174.900 0.048 0.000 1.290 283 G CA -0.337 44.786 45.100 0.039 0.000 0.915 283 G HN 1.491 nan 8.290 nan 0.000 0.548 284 C N -0.262 119.060 119.300 0.036 0.000 2.454 284 C HA 0.829 5.288 4.460 -0.001 0.000 0.336 284 C C 1.028 176.033 174.990 0.024 0.000 1.189 284 C CA 0.050 59.094 59.018 0.043 0.000 1.877 284 C CB 0.872 28.637 27.740 0.042 0.000 2.348 284 C HN 1.480 nan 8.230 nan 0.000 0.508 285 V N 1.339 121.266 119.914 0.022 0.000 2.686 285 V HA 0.812 4.931 4.120 -0.001 0.000 0.295 285 V C 0.166 176.255 176.094 -0.009 0.000 1.057 285 V CA -0.349 61.950 62.300 -0.002 0.000 1.012 285 V CB 1.030 32.846 31.823 -0.011 0.000 1.006 285 V HN 1.073 nan 8.190 nan 0.000 0.477 286 A N 4.337 127.142 122.820 -0.025 0.000 2.271 286 A HA 0.775 5.094 4.320 -0.001 0.000 0.317 286 A C -0.493 177.060 177.584 -0.051 0.000 1.245 286 A CA -0.581 51.439 52.037 -0.029 0.000 0.857 286 A CB 1.025 20.007 19.000 -0.030 0.000 1.175 286 A HN 1.201 nan 8.150 nan 0.000 0.512 287 V N 3.019 122.908 119.914 -0.043 0.000 2.417 287 V HA 0.464 4.583 4.120 -0.001 0.000 0.291 287 V C 0.804 176.872 176.094 -0.045 0.000 1.024 287 V CA -0.359 61.903 62.300 -0.063 0.000 0.861 287 V CB 1.495 33.295 31.823 -0.039 0.000 0.985 287 V HN 1.092 nan 8.190 nan 0.000 0.436 288 S N 2.190 117.852 115.700 -0.064 0.000 2.589 288 S HA 0.092 4.561 4.470 -0.001 0.000 0.265 288 S C 0.716 175.308 174.600 -0.014 0.000 1.342 288 S CA -0.186 57.990 58.200 -0.040 0.000 1.005 288 S CB 0.737 63.905 63.200 -0.053 0.000 0.909 288 S HN 0.689 nan 8.310 nan 0.000 0.555 289 D N 1.469 121.865 120.400 -0.006 0.000 2.104 289 D HA -0.116 4.523 4.640 -0.001 0.000 0.194 289 D C 2.338 178.648 176.300 0.017 0.000 0.994 289 D CA 2.109 56.113 54.000 0.007 0.000 0.830 289 D CB -0.738 40.064 40.800 0.004 0.000 0.959 289 D HN 0.734 nan 8.370 nan 0.000 0.452 290 S N 0.203 115.909 115.700 0.010 0.000 2.399 290 S HA -0.161 4.309 4.470 -0.001 0.000 0.231 290 S C 1.567 176.200 174.600 0.055 0.000 1.022 290 S CA 1.113 59.326 58.200 0.022 0.000 0.983 290 S CB -0.207 62.998 63.200 0.010 0.000 0.803 290 S HN 0.015 nan 8.310 nan 0.000 0.480 291 D N 1.659 122.087 120.400 0.046 0.000 2.117 291 D HA -0.011 4.628 4.640 -0.001 0.000 0.198 291 D C 2.092 178.534 176.300 0.238 0.000 0.982 291 D CA 1.135 55.216 54.000 0.134 0.000 0.828 291 D CB -0.361 40.385 40.800 -0.091 0.000 0.967 291 D HN 0.629 nan 8.370 nan 0.000 0.464 292 E N 0.265 120.539 120.200 0.122 0.000 2.204 292 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 292 E C 1.862 178.506 176.600 0.074 0.000 0.989 292 E CA 0.599 57.062 56.400 0.103 0.000 0.824 292 E CB 0.096 29.831 29.700 0.058 0.000 0.756 292 E HN 0.150 nan 8.360 nan 0.000 0.477 293 K N 1.042 121.480 120.400 0.063 0.000 2.097 293 K HA -0.076 4.243 4.320 -0.001 0.000 0.205 293 K C 1.928 178.548 176.600 0.033 0.000 1.050 293 K CA 0.672 56.982 56.287 0.039 0.000 0.938 293 K CB 0.056 32.575 32.500 0.031 0.000 0.718 293 K HN 0.053 nan 8.250 nan 0.000 0.442 294 L N -0.832 120.429 121.223 0.063 0.000 2.362 294 L HA 0.021 4.360 4.340 -0.001 0.000 0.219 294 L C 1.318 178.146 176.870 -0.070 0.000 1.134 294 L CA 0.976 55.830 54.840 0.025 0.000 0.807 294 L CB -0.113 42.008 42.059 0.103 0.000 0.927 294 L HN 0.673 nan 8.230 nan 0.000 0.447 295 G N -1.438 107.339 108.800 -0.037 0.000 2.205 295 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.180 295 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.180 295 G C 0.056 174.876 174.900 -0.134 0.000 1.004 295 G CA -0.760 44.278 45.100 -0.104 0.000 0.670 295 G HN 0.074 nan 8.290 nan 0.000 0.496 296 F N 1.186 121.114 119.950 -0.037 0.000 2.538 296 F HA 0.518 5.044 4.527 -0.001 0.000 0.371 296 F C 1.204 176.968 175.800 -0.061 0.000 1.087 296 F CA 0.149 58.120 58.000 -0.049 0.000 1.250 296 F CB 0.573 39.545 39.000 -0.047 0.000 1.110 296 F HN -0.029 nan 8.300 nan 0.000 0.570 297 I N 2.680 123.295 120.570 0.074 0.000 2.354 297 I HA 0.162 4.332 4.170 -0.001 0.000 0.292 297 I C 0.112 176.153 176.117 -0.126 0.000 0.989 297 I CA -0.612 60.659 61.300 -0.048 0.000 1.188 297 I CB 1.588 39.512 38.000 -0.126 0.000 1.342 297 I HN 0.490 nan 8.210 nan 0.000 0.457 298 S N 4.580 120.215 115.700 -0.110 0.000 2.531 298 S HA 0.330 4.799 4.470 -0.001 0.000 0.279 298 S C 1.058 175.506 174.600 -0.253 0.000 1.305 298 S CA -0.310 57.822 58.200 -0.114 0.000 1.058 298 S CB 1.118 64.302 63.200 -0.026 0.000 0.899 298 S HN 0.741 nan 8.310 nan 0.000 0.493 299 A N 4.286 126.984 122.820 -0.203 0.000 2.238 299 A HA 0.212 4.531 4.320 -0.001 0.000 0.208 299 A C 1.186 178.875 177.584 0.175 0.000 1.177 299 A CA 0.524 52.482 52.037 -0.131 0.000 0.804 299 A CB -0.607 18.396 19.000 0.006 0.000 0.823 299 A HN 0.980 nan 8.150 nan 0.000 0.482 300 E N 0.138 120.406 120.200 0.114 0.000 3.211 300 E HA -0.264 4.085 4.350 -0.001 0.000 0.393 300 E C 0.401 177.081 176.600 0.133 0.000 1.515 300 E CA 1.802 58.290 56.400 0.146 0.000 1.385 300 E CB -1.478 28.357 29.700 0.225 0.000 1.616 300 E HN 0.810 nan 8.360 nan 0.000 0.489 301 D N 1.774 122.277 120.400 0.171 0.000 2.369 301 D HA 0.100 4.739 4.640 -0.001 0.000 0.211 301 D C 0.786 177.171 176.300 0.142 0.000 1.077 301 D CA -0.038 54.054 54.000 0.153 0.000 0.842 301 D CB -0.004 40.911 40.800 0.193 0.000 0.947 301 D HN 0.148 nan 8.370 nan 0.000 0.509 302 L N 2.757 124.076 121.223 0.161 0.000 2.410 302 L HA 0.062 4.401 4.340 -0.001 0.000 0.273 302 L C 0.868 177.807 176.870 0.115 0.000 1.144 302 L CA -0.649 54.262 54.840 0.118 0.000 0.863 302 L CB 0.358 42.544 42.059 0.210 0.000 1.140 302 L HN 0.057 nan 8.230 nan 0.000 0.463 303 N N 4.785 123.530 118.700 0.076 0.000 2.288 303 N HA 0.128 4.867 4.740 -0.001 0.000 0.237 303 N C -2.178 173.403 175.510 0.117 0.000 1.311 303 N CA -1.516 51.585 53.050 0.085 0.000 0.909 303 N CB -0.179 38.351 38.487 0.072 0.000 1.167 303 N HN 0.144 nan 8.380 nan 0.000 0.476 304 P HA -0.187 nan 4.420 nan 0.000 0.215 304 P C 1.424 178.825 177.300 0.168 0.000 1.157 304 P CA 1.864 65.047 63.100 0.139 0.000 0.868 304 P CB -0.038 31.744 31.700 0.137 0.000 0.788 305 Q N 0.414 120.311 119.800 0.161 0.000 2.167 305 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 305 Q C 1.593 177.729 176.000 0.227 0.000 0.970 305 Q CA 1.672 57.587 55.803 0.187 0.000 0.855 305 Q CB -0.837 28.005 28.738 0.173 0.000 0.911 305 Q HN 0.275 nan 8.270 nan 0.000 0.438 306 K N 0.783 121.294 120.400 0.186 0.000 2.116 306 K HA 0.128 4.447 4.320 -0.001 0.000 0.203 306 K C 2.274 179.056 176.600 0.303 0.000 1.052 306 K CA 0.842 57.248 56.287 0.198 0.000 0.952 306 K CB -0.089 32.375 32.500 -0.060 0.000 0.729 306 K HN 0.266 nan 8.250 nan 0.000 0.446 307 A N 1.952 124.949 122.820 0.294 0.000 1.933 307 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 307 A C 2.112 179.946 177.584 0.416 0.000 1.175 307 A CA 1.516 53.825 52.037 0.453 0.000 0.628 307 A CB -0.495 18.747 19.000 0.403 0.000 0.814 307 A HN 0.254 nan 8.150 nan 0.000 0.444 308 R N -0.196 120.488 120.500 0.306 0.000 2.094 308 R HA -0.142 4.197 4.340 -0.001 0.000 0.239 308 R C 1.890 178.348 176.300 0.263 0.000 1.137 308 R CA 2.138 58.397 56.100 0.265 0.000 0.943 308 R CB -0.656 29.781 30.300 0.228 0.000 0.850 308 R HN 0.255 nan 8.270 nan 0.000 0.433 309 V N 1.363 121.458 119.914 0.302 0.000 2.282 309 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 309 V C 2.312 178.424 176.094 0.031 0.000 1.057 309 V CA 1.933 64.386 62.300 0.256 0.000 1.032 309 V CB -0.572 31.402 31.823 0.253 0.000 0.645 309 V HN 0.417 nan 8.190 nan 0.000 0.447 310 L N -0.992 120.238 121.223 0.011 0.000 2.179 310 L HA 0.168 4.507 4.340 -0.001 0.000 0.208 310 L C 1.192 177.965 176.870 -0.162 0.000 1.096 310 L CA 1.149 55.827 54.840 -0.271 0.000 0.779 310 L CB -0.329 41.503 42.059 -0.379 0.000 0.922 310 L HN 0.295 nan 8.230 nan 0.000 0.443 314 A N 0.247 122.921 122.820 -0.243 0.000 1.930 314 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 314 A C 1.822 179.556 177.584 0.250 0.000 1.175 314 A CA 1.308 53.478 52.037 0.222 0.000 0.627 314 A CB -0.263 19.000 19.000 0.439 0.000 0.815 314 A HN 0.237 nan 8.150 nan 0.000 0.443 315 L N 0.728 122.039 121.223 0.146 0.000 2.456 315 L HA -0.071 4.268 4.340 -0.001 0.000 0.224 315 L C 2.570 179.513 176.870 0.121 0.000 1.148 315 L CA 2.172 57.094 54.840 0.137 0.000 0.825 315 L CB -1.159 40.969 42.059 0.115 0.000 0.937 315 L HN 0.664 nan 8.230 nan 0.000 0.450 316 T N -5.438 109.184 114.554 0.112 0.000 3.113 316 T HA -0.031 4.319 4.350 -0.001 0.000 0.256 316 T C 1.616 176.401 174.700 0.142 0.000 1.131 316 T CA 0.631 62.797 62.100 0.111 0.000 1.074 316 T CB 0.085 69.008 68.868 0.092 0.000 0.944 316 T HN 0.305 nan 8.240 nan 0.000 0.516 317 K N -0.365 120.153 120.400 0.197 0.000 2.403 317 K HA 0.269 4.588 4.320 -0.001 0.000 0.199 317 K C 0.573 177.275 176.600 0.171 0.000 1.199 317 K CA 0.208 56.616 56.287 0.201 0.000 0.924 317 K CB 1.131 33.806 32.500 0.292 0.000 1.137 317 K HN 0.268 nan 8.250 nan 0.000 0.510 318 T N -1.443 113.221 114.554 0.183 0.000 2.802 318 T HA 0.235 4.584 4.350 -0.001 0.000 0.311 318 T C -0.803 173.967 174.700 0.117 0.000 1.405 318 T CA -0.564 61.612 62.100 0.128 0.000 1.016 318 T CB 1.892 70.822 68.868 0.102 0.000 1.352 318 T HN -0.132 nan 8.240 nan 0.000 0.498 319 S N 1.335 117.084 115.700 0.082 0.000 2.578 319 S HA 0.236 4.706 4.470 -0.001 0.000 0.231 319 S C -0.259 174.373 174.600 0.053 0.000 0.994 319 S CA -0.341 57.903 58.200 0.073 0.000 0.956 319 S CB 0.118 63.354 63.200 0.061 0.000 0.870 319 S HN 0.710 nan 8.310 nan 0.000 0.494 320 D N 2.440 122.867 120.400 0.044 0.000 2.339 320 D HA 0.255 4.895 4.640 -0.001 0.000 0.241 320 D C -1.769 174.543 176.300 0.019 0.000 1.183 320 D CA -2.186 51.826 54.000 0.021 0.000 0.859 320 D CB 1.351 42.155 40.800 0.007 0.000 1.067 320 D HN -0.037 nan 8.370 nan 0.000 0.484 321 P HA -0.179 nan 4.420 nan 0.000 0.216 321 P C 1.016 178.326 177.300 0.017 0.000 1.153 321 P CA 1.492 64.602 63.100 0.016 0.000 0.858 321 P CB 0.265 31.961 31.700 -0.008 0.000 0.789 322 K N -0.116 120.286 120.400 0.004 0.000 2.044 322 K HA -0.181 4.139 4.320 -0.001 0.000 0.210 322 K C 2.055 178.640 176.600 -0.024 0.000 1.049 322 K CA 1.651 57.937 56.287 -0.002 0.000 0.927 322 K CB -0.262 32.234 32.500 -0.006 0.000 0.713 322 K HN 0.141 nan 8.250 nan 0.000 0.443 323 K N 0.569 120.933 120.400 -0.059 0.000 2.057 323 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 323 K C 2.115 178.564 176.600 -0.251 0.000 1.050 323 K CA 1.197 57.381 56.287 -0.172 0.000 0.935 323 K CB -0.131 32.260 32.500 -0.182 0.000 0.715 323 K HN 0.103 nan 8.250 nan 0.000 0.439 324 I N 1.217 121.751 120.570 -0.061 0.000 2.151 324 I HA -0.339 3.830 4.170 -0.001 0.000 0.243 324 I C 2.670 178.967 176.117 0.300 0.000 1.080 324 I CA 1.287 62.680 61.300 0.155 0.000 1.339 324 I CB -0.371 37.778 38.000 0.248 0.000 1.039 324 I HN 0.211 nan 8.210 nan 0.000 0.409 325 Q N 1.414 121.322 119.800 0.182 0.000 2.096 325 Q HA -0.259 4.081 4.340 -0.001 0.000 0.204 325 Q C 1.914 178.047 176.000 0.221 0.000 0.982 325 Q CA 1.865 57.787 55.803 0.199 0.000 0.850 325 Q CB -0.204 28.588 28.738 0.090 0.000 0.901 325 Q HN 0.455 nan 8.270 nan 0.000 0.422 326 E N -1.401 118.858 120.200 0.098 0.000 2.118 326 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 326 E C 1.631 178.370 176.600 0.231 0.000 0.992 326 E CA 1.236 57.685 56.400 0.082 0.000 0.804 326 E CB -0.151 29.527 29.700 -0.037 0.000 0.741 326 E HN 0.431 nan 8.360 nan 0.000 0.458 327 Y N -0.800 119.673 120.300 0.288 0.000 2.181 327 Y HA -0.158 4.392 4.550 -0.001 0.000 0.288 327 Y C 1.899 177.984 175.900 0.307 0.000 1.146 327 Y CA 0.741 59.069 58.100 0.380 0.000 1.164 327 Y CB -0.674 38.008 38.460 0.370 0.000 0.982 327 Y HN 0.091 nan 8.280 nan 0.000 0.515 328 F N -1.428 118.763 119.950 0.401 0.000 2.365 328 F HA -0.129 4.397 4.527 -0.001 0.000 0.300 328 F C 1.858 177.786 175.800 0.213 0.000 1.090 328 F CA 0.610 58.787 58.000 0.295 0.000 1.408 328 F CB -0.249 38.886 39.000 0.225 0.000 1.060 328 F HN -0.010 nan 8.300 nan 0.000 0.534 329 L N -0.449 120.966 121.223 0.321 0.000 2.418 329 L HA -0.019 4.320 4.340 -0.001 0.000 0.218 329 L C 2.011 178.943 176.870 0.103 0.000 1.125 329 L CA 1.387 56.339 54.840 0.187 0.000 0.835 329 L CB -0.591 41.546 42.059 0.129 0.000 0.953 329 L HN 0.013 nan 8.230 nan 0.000 0.454 330 K N -2.478 117.953 120.400 0.052 0.000 2.387 330 K HA 0.087 4.406 4.320 -0.001 0.000 0.197 330 K C 0.017 176.428 176.600 -0.315 0.000 1.127 330 K CA 0.145 56.307 56.287 -0.208 0.000 0.950 330 K CB 0.361 32.598 32.500 -0.438 0.000 1.017 330 K HN -0.013 nan 8.250 nan 0.000 0.519 331 Y N 0.000 120.388 120.300 0.147 0.000 2.660 331 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 331 Y CA 0.000 58.181 58.100 0.135 0.000 1.940 331 Y CB 0.000 38.512 38.460 0.086 0.000 1.050 331 Y HN 0.000 nan 8.280 nan 0.000 0.758