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 2cb4_1_E DATA FIRST_RESID 33 DATA SEQUENCE NSPKDNTWIQ AASLTWLXDX SSLLYQLIST RIPSFASPNG LHXREQTIDS DATA SEQUENCE NTGQIQIDNE HRLLRWDRRP PNDIFLNGFI PRVTNQNLSP VEDTHLLNYL DATA SEQUENCE RTNSPSIFVS TTRARYNNLG LEITPWTPHS ANNNIIYRYE IFAPGGIDIN DATA SEQUENCE ASFSRNHNPF PNEDQITFPG GIRPEFIRST YEYHNGEIVR IWINPNFINP DATA SEQUENCE STLNDVSGPS NISKVFWHEN HSEGNNXDSX XXXXXXXYNQ DFDXFAPNGE DATA SEQUENCE IPNNNLLNNN SLNVIQ 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 33 N HA 0.000 nan 4.740 nan 0.000 0.220 33 N C 0.000 175.263 175.510 -0.412 0.000 1.280 33 N CA 0.000 52.986 53.050 -0.106 0.000 0.885 33 N CB 0.000 38.439 38.487 -0.080 0.000 1.341 34 S N 0.694 116.086 115.700 -0.514 0.000 2.593 34 S HA 0.041 4.511 4.470 0.000 0.000 0.303 34 S C -2.411 171.767 174.600 -0.705 0.000 1.267 34 S CA -0.369 57.323 58.200 -0.847 0.000 1.047 34 S CB -0.047 62.924 63.200 -0.382 0.000 0.777 34 S HN 0.182 nan 8.310 nan 0.000 0.498 35 P HA 0.328 nan 4.420 nan 0.000 0.278 35 P C 0.340 177.476 177.300 -0.273 0.000 1.238 35 P CA -0.678 62.102 63.100 -0.533 0.000 0.794 35 P CB 0.622 31.909 31.700 -0.689 0.000 0.955 36 K N 1.035 121.325 120.400 -0.183 0.000 2.057 36 K HA -0.035 4.285 4.320 0.000 0.000 0.206 36 K C 0.562 177.135 176.600 -0.044 0.000 1.050 36 K CA 1.609 57.834 56.287 -0.102 0.000 0.935 36 K CB -0.510 31.940 32.500 -0.084 0.000 0.715 36 K HN 0.688 nan 8.250 nan 0.000 0.439 37 D N -1.037 119.357 120.400 -0.011 0.000 2.585 37 D HA 0.041 4.681 4.640 0.000 0.000 0.254 37 D C 0.125 176.523 176.300 0.163 0.000 1.067 37 D CA -0.821 53.210 54.000 0.051 0.000 1.090 37 D CB -0.056 40.764 40.800 0.035 0.000 1.408 37 D HN -0.137 nan 8.370 nan 0.000 0.554 38 N N -1.224 117.574 118.700 0.163 0.000 2.313 38 N HA -0.012 4.728 4.740 0.000 0.000 0.207 38 N C 0.466 176.049 175.510 0.121 0.000 1.141 38 N CA -0.065 53.103 53.050 0.197 0.000 0.830 38 N CB -0.393 38.127 38.487 0.056 0.000 1.008 38 N HN 0.365 nan 8.380 nan 0.000 0.481 39 T N 0.463 115.117 114.554 0.166 0.000 2.737 39 T HA -0.153 4.197 4.350 0.000 0.000 0.269 39 T C 1.382 176.146 174.700 0.106 0.000 1.040 39 T CA 1.679 63.837 62.100 0.096 0.000 1.142 39 T CB -0.378 68.535 68.868 0.075 0.000 0.861 39 T HN 0.659 nan 8.240 nan 0.000 0.456 40 W N 2.996 124.260 121.300 -0.059 0.000 2.364 40 W HA 0.003 4.663 4.660 0.000 0.000 0.281 40 W C 1.322 177.812 176.519 -0.048 0.000 1.219 40 W CA 0.721 58.023 57.345 -0.072 0.000 1.220 40 W CB -1.073 28.343 29.460 -0.073 0.000 1.127 40 W HN 0.432 nan 8.180 nan 0.000 0.556 41 I N -1.484 118.727 120.570 -0.599 0.000 3.936 41 I HA 0.273 4.443 4.170 0.000 0.000 0.330 41 I C 1.733 177.686 176.117 -0.274 0.000 1.509 41 I CA -0.317 60.648 61.300 -0.559 0.000 1.126 41 I CB -0.282 37.173 38.000 -0.907 0.000 1.115 41 I HN -0.105 nan 8.210 nan 0.000 0.424 42 Q N 1.734 121.439 119.800 -0.159 0.000 2.364 42 Q HA 0.027 4.367 4.340 0.000 0.000 0.207 42 Q C 2.222 178.185 176.000 -0.061 0.000 0.970 42 Q CA 1.405 57.154 55.803 -0.091 0.000 0.888 42 Q CB 0.183 28.887 28.738 -0.057 0.000 0.951 42 Q HN 0.782 nan 8.270 nan 0.000 0.469 43 A N 0.527 123.291 122.820 -0.094 0.000 2.208 43 A HA 0.307 4.627 4.320 0.000 0.000 0.209 43 A C 0.963 178.586 177.584 0.066 0.000 1.161 43 A CA 0.322 52.302 52.037 -0.095 0.000 0.782 43 A CB -0.164 18.683 19.000 -0.255 0.000 0.816 43 A HN 0.312 nan 8.150 nan 0.000 0.477 44 A N 0.063 122.869 122.820 -0.023 0.000 2.598 44 A HA 0.212 4.532 4.320 0.000 0.000 0.239 44 A C 1.446 178.987 177.584 -0.071 0.000 1.032 44 A CA 0.842 52.825 52.037 -0.090 0.000 0.760 44 A CB 0.010 18.875 19.000 -0.224 0.000 0.946 44 A HN 0.449 nan 8.150 nan 0.000 0.512 45 S N 1.700 117.348 115.700 -0.088 0.000 2.388 45 S HA 0.076 4.546 4.470 0.000 0.000 0.223 45 S C 0.863 175.373 174.600 -0.151 0.000 1.034 45 S CA 0.391 58.545 58.200 -0.077 0.000 0.963 45 S CB -0.334 62.836 63.200 -0.049 0.000 0.827 45 S HN 0.608 nan 8.310 nan 0.000 0.481 46 L N 3.503 124.548 121.223 -0.295 0.000 2.384 46 L HA 0.159 4.499 4.340 0.000 0.000 0.258 46 L C 1.711 178.130 176.870 -0.750 0.000 1.266 46 L CA -0.099 54.385 54.840 -0.595 0.000 1.162 46 L CB -0.054 41.480 42.059 -0.875 0.000 1.375 46 L HN 0.431 nan 8.230 nan 0.000 0.420 47 T N -2.609 111.719 114.554 -0.376 0.000 2.849 47 T HA -0.206 4.144 4.350 0.000 0.000 0.270 47 T C 1.561 176.162 174.700 -0.165 0.000 1.066 47 T CA 0.825 62.799 62.100 -0.210 0.000 1.130 47 T CB -0.255 68.584 68.868 -0.048 0.000 0.864 47 T HN 0.748 nan 8.240 nan 0.000 0.481 48 W N 1.274 122.556 121.300 -0.030 0.000 2.468 48 W HA 0.290 4.950 4.660 -0.000 0.000 0.262 48 W C 0.735 177.231 176.519 -0.039 0.000 1.241 48 W CA -0.626 56.702 57.345 -0.029 0.000 1.232 48 W CB -1.070 28.375 29.460 -0.025 0.000 1.124 48 W HN 0.239 nan 8.180 nan 0.000 0.597 54 S N 1.923 117.769 115.700 0.244 0.000 2.368 54 S HA 0.009 4.479 4.470 0.000 0.000 0.224 54 S C 1.718 176.449 174.600 0.219 0.000 1.029 54 S CA 1.607 59.926 58.200 0.199 0.000 0.988 54 S CB -0.488 62.775 63.200 0.105 0.000 0.838 54 S HN 0.516 nan 8.310 nan 0.000 0.462 55 L N 1.704 123.032 121.223 0.176 0.000 2.046 55 L HA -0.006 4.334 4.340 0.000 0.000 0.208 55 L C 2.019 178.998 176.870 0.181 0.000 1.077 55 L CA 1.540 56.470 54.840 0.149 0.000 0.747 55 L CB -0.848 41.281 42.059 0.117 0.000 0.896 55 L HN 0.296 nan 8.230 nan 0.000 0.432 56 L N -1.314 120.050 121.223 0.236 0.000 2.046 56 L HA -0.226 4.114 4.340 0.000 0.000 0.208 56 L C 2.429 179.512 176.870 0.354 0.000 1.077 56 L CA 1.954 56.953 54.840 0.264 0.000 0.747 56 L CB -1.031 41.166 42.059 0.229 0.000 0.896 56 L HN 0.468 nan 8.230 nan 0.000 0.432 57 Y N -0.312 120.191 120.300 0.337 0.000 2.224 57 Y HA -0.268 4.282 4.550 0.000 0.000 0.289 57 Y C 2.505 178.433 175.900 0.047 0.000 1.146 57 Y CA 1.938 60.118 58.100 0.134 0.000 1.182 57 Y CB -0.041 38.354 38.460 -0.109 0.000 0.983 57 Y HN 0.335 nan 8.280 nan 0.000 0.524 58 Q N -0.431 119.449 119.800 0.134 0.000 2.016 58 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 58 Q C 2.320 178.300 176.000 -0.034 0.000 0.978 58 Q CA 1.268 57.090 55.803 0.032 0.000 0.833 58 Q CB -0.853 27.936 28.738 0.085 0.000 0.895 58 Q HN 0.447 nan 8.270 nan 0.000 0.427 59 L N 0.940 122.179 121.223 0.025 0.000 2.043 59 L HA -0.194 4.146 4.340 0.000 0.000 0.212 59 L C 2.199 179.062 176.870 -0.012 0.000 1.075 59 L CA 1.606 56.458 54.840 0.021 0.000 0.752 59 L CB -0.740 41.359 42.059 0.066 0.000 0.891 59 L HN 0.178 nan 8.230 nan 0.000 0.432 60 I N -2.171 118.391 120.570 -0.014 0.000 2.277 60 I HA -0.229 3.941 4.170 0.000 0.000 0.243 60 I C 2.362 178.381 176.117 -0.163 0.000 1.094 60 I CA 0.995 62.281 61.300 -0.022 0.000 1.393 60 I CB -0.355 37.686 38.000 0.068 0.000 1.078 60 I HN 0.099 nan 8.210 nan 0.000 0.417 61 S N 0.335 115.834 115.700 -0.335 0.000 2.400 61 S HA -0.193 4.277 4.470 0.000 0.000 0.232 61 S C 2.081 176.559 174.600 -0.205 0.000 1.025 61 S CA 2.051 60.029 58.200 -0.371 0.000 0.993 61 S CB -0.485 62.370 63.200 -0.575 0.000 0.808 61 S HN 0.652 nan 8.310 nan 0.000 0.478 62 T N -0.401 114.062 114.554 -0.152 0.000 3.072 62 T HA 0.069 4.419 4.350 0.000 0.000 0.266 62 T C 1.343 175.971 174.700 -0.119 0.000 1.127 62 T CA 0.542 62.578 62.100 -0.107 0.000 1.107 62 T CB -0.096 68.732 68.868 -0.068 0.000 0.910 62 T HN 0.089 nan 8.240 nan 0.000 0.513 63 R N 0.688 121.091 120.500 -0.162 0.000 2.466 63 R HA 0.443 4.783 4.340 0.000 0.000 0.279 63 R C -0.170 176.018 176.300 -0.186 0.000 0.976 63 R CA -0.101 55.863 56.100 -0.227 0.000 1.081 63 R CB -0.055 29.974 30.300 -0.451 0.000 1.215 63 R HN 0.520 nan 8.270 nan 0.000 0.546 64 I N 2.500 122.984 120.570 -0.144 0.000 2.420 64 I HA 0.275 4.445 4.170 0.000 0.000 0.282 64 I C -2.266 173.725 176.117 -0.209 0.000 1.019 64 I CA -2.243 58.984 61.300 -0.122 0.000 1.130 64 I CB 1.863 39.832 38.000 -0.053 0.000 1.262 64 I HN -0.327 nan 8.210 nan 0.000 0.454 65 P HA 0.106 nan 4.420 nan 0.000 0.266 65 P C 0.736 177.685 177.300 -0.586 0.000 1.195 65 P CA 0.106 62.867 63.100 -0.564 0.000 0.768 65 P CB 0.735 31.697 31.700 -1.230 0.000 0.838 66 S N 1.731 117.237 115.700 -0.324 0.000 2.420 66 S HA -0.189 4.281 4.470 0.000 0.000 0.237 66 S C 1.398 175.893 174.600 -0.174 0.000 1.023 66 S CA 1.536 59.632 58.200 -0.174 0.000 0.991 66 S CB -0.965 62.214 63.200 -0.035 0.000 0.792 66 S HN 0.670 nan 8.310 nan 0.000 0.488 67 F N 1.150 121.022 119.950 -0.131 0.000 2.407 67 F HA 0.379 4.906 4.527 0.000 0.000 0.299 67 F C 2.136 177.690 175.800 -0.411 0.000 1.097 67 F CA 0.183 58.045 58.000 -0.230 0.000 1.422 67 F CB -0.827 38.032 39.000 -0.235 0.000 1.067 67 F HN 0.133 nan 8.300 nan 0.000 0.539 68 A N -0.513 121.889 122.820 -0.696 0.000 1.898 68 A HA 0.090 4.410 4.320 0.000 0.000 0.214 68 A C 1.529 179.114 177.584 0.001 0.000 1.183 68 A CA 1.115 52.951 52.037 -0.334 0.000 0.622 68 A CB -0.677 18.186 19.000 -0.228 0.000 0.824 68 A HN 0.294 nan 8.150 nan 0.000 0.444 69 S N -0.374 115.260 115.700 -0.109 0.000 2.130 69 S HA 0.459 4.929 4.470 0.000 0.000 0.165 69 S C -2.098 172.427 174.600 -0.126 0.000 1.677 69 S CA -1.355 56.759 58.200 -0.142 0.000 1.227 69 S CB 0.563 63.611 63.200 -0.253 0.000 1.115 69 S HN 0.108 nan 8.310 nan 0.000 0.452 70 P HA -0.081 nan 4.420 nan 0.000 0.216 70 P C 0.313 177.581 177.300 -0.053 0.000 1.157 70 P CA 1.484 64.553 63.100 -0.051 0.000 0.880 70 P CB 0.017 31.703 31.700 -0.023 0.000 0.791 71 N N -1.459 117.204 118.700 -0.061 0.000 2.270 71 N HA 0.317 5.057 4.740 0.000 0.000 0.198 71 N C 0.646 176.120 175.510 -0.061 0.000 1.117 71 N CA 0.500 53.520 53.050 -0.051 0.000 0.845 71 N CB 0.261 38.727 38.487 -0.036 0.000 0.980 71 N HN 0.142 nan 8.380 nan 0.000 0.486 72 G N 0.538 109.282 108.800 -0.093 0.000 2.796 72 G HA2 -0.242 3.718 3.960 0.000 0.000 0.571 72 G HA3 -0.242 3.718 3.960 0.000 0.000 0.571 72 G C -0.583 174.230 174.900 -0.146 0.000 1.370 72 G CA -0.940 44.106 45.100 -0.089 0.000 0.856 72 G HN 0.122 nan 8.290 nan 0.000 0.538 73 L N 1.474 122.620 121.223 -0.128 0.000 2.453 73 L HA 0.302 4.642 4.340 0.000 0.000 0.272 73 L C 1.315 178.122 176.870 -0.104 0.000 1.182 73 L CA -0.477 54.257 54.840 -0.176 0.000 0.858 73 L CB 0.695 42.673 42.059 -0.134 0.000 1.120 73 L HN 0.766 nan 8.230 nan 0.000 0.474 77 E N 1.557 121.827 120.200 0.117 0.000 2.212 77 E HA 0.242 4.592 4.350 0.000 0.000 0.270 77 E C -0.715 175.981 176.600 0.159 0.000 0.956 77 E CA -0.671 55.785 56.400 0.093 0.000 0.825 77 E CB 1.594 31.346 29.700 0.087 0.000 1.167 77 E HN 0.450 nan 8.360 nan 0.000 0.400 78 Q N -0.117 119.714 119.800 0.051 0.000 2.468 78 Q HA -0.235 4.105 4.340 0.000 0.000 0.289 78 Q C 0.747 176.568 176.000 -0.297 0.000 1.299 78 Q CA 0.839 56.618 55.803 -0.040 0.000 0.838 78 Q CB -2.011 26.752 28.738 0.042 0.000 1.195 78 Q HN 0.797 nan 8.270 nan 0.000 0.456 79 T N -3.160 111.296 114.554 -0.164 0.000 3.014 79 T HA 0.207 4.557 4.350 0.000 0.000 0.263 79 T C 0.750 175.365 174.700 -0.141 0.000 1.078 79 T CA 0.439 62.433 62.100 -0.176 0.000 1.135 79 T CB 0.342 69.225 68.868 0.024 0.000 0.895 79 T HN 0.359 nan 8.240 nan 0.000 0.480 80 I N 2.171 122.683 120.570 -0.097 0.000 2.378 80 I HA 0.295 4.465 4.170 0.000 0.000 0.291 80 I C -0.476 175.604 176.117 -0.061 0.000 0.992 80 I CA -1.033 60.230 61.300 -0.061 0.000 1.154 80 I CB 1.747 39.728 38.000 -0.031 0.000 1.315 80 I HN 0.057 nan 8.210 nan 0.000 0.448 81 D N 4.443 124.812 120.400 -0.051 0.000 2.363 81 D HA 0.008 4.648 4.640 0.000 0.000 0.263 81 D C 0.949 177.234 176.300 -0.024 0.000 1.258 81 D CA 0.508 54.485 54.000 -0.039 0.000 0.907 81 D CB 1.108 41.889 40.800 -0.031 0.000 1.107 81 D HN 0.449 nan 8.370 nan 0.000 0.495 82 S N 3.400 119.088 115.700 -0.020 0.000 2.493 82 S HA -0.101 4.369 4.470 0.000 0.000 0.243 82 S C 1.471 176.065 174.600 -0.010 0.000 0.991 82 S CA 0.421 58.613 58.200 -0.014 0.000 0.957 82 S CB 0.046 63.240 63.200 -0.011 0.000 0.756 82 S HN 0.525 nan 8.310 nan 0.000 0.521 83 N N -0.007 118.686 118.700 -0.011 0.000 2.322 83 N HA 0.045 4.785 4.740 0.000 0.000 0.181 83 N C 1.365 176.869 175.510 -0.009 0.000 1.088 83 N CA 1.251 54.296 53.050 -0.008 0.000 0.885 83 N CB 0.567 39.049 38.487 -0.007 0.000 1.013 83 N HN 0.590 nan 8.380 nan 0.000 0.472 84 T N -5.068 109.479 114.554 -0.011 0.000 2.966 84 T HA 0.299 4.649 4.350 0.000 0.000 0.254 84 T C 1.334 176.028 174.700 -0.011 0.000 0.961 84 T CA 0.723 62.816 62.100 -0.012 0.000 0.915 84 T CB 1.077 69.936 68.868 -0.015 0.000 1.186 84 T HN 0.085 nan 8.240 nan 0.000 0.505 85 G N 1.589 110.383 108.800 -0.011 0.000 2.199 85 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 85 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 85 G C 0.098 174.995 174.900 -0.005 0.000 0.982 85 G CA 0.096 45.191 45.100 -0.007 0.000 0.632 85 G HN 0.658 nan 8.290 nan 0.000 0.529 86 Q N 0.213 120.006 119.800 -0.012 0.000 2.417 86 Q HA 0.405 4.745 4.340 0.000 0.000 0.241 86 Q C 0.743 176.736 176.000 -0.012 0.000 1.008 86 Q CA -0.452 55.343 55.803 -0.013 0.000 0.901 86 Q CB 0.902 29.625 28.738 -0.025 0.000 1.259 86 Q HN 0.280 nan 8.270 nan 0.000 0.489 87 I N 2.021 122.594 120.570 0.004 0.000 2.618 87 I HA -0.094 4.076 4.170 0.000 0.000 0.284 87 I C 0.668 176.786 176.117 0.002 0.000 1.146 87 I CA 0.077 61.392 61.300 0.025 0.000 1.425 87 I CB -0.213 37.853 38.000 0.110 0.000 1.383 87 I HN 0.508 nan 8.210 nan 0.000 0.562 88 Q N 6.619 126.401 119.800 -0.030 0.000 2.286 88 Q HA 0.284 4.624 4.340 0.000 0.000 0.265 88 Q C -0.783 175.234 176.000 0.028 0.000 1.080 88 Q CA 0.580 56.346 55.803 -0.063 0.000 0.906 88 Q CB 0.123 28.712 28.738 -0.248 0.000 1.227 88 Q HN 0.498 nan 8.270 nan 0.000 0.409 89 I N 5.285 125.821 120.570 -0.057 0.000 2.412 89 I HA 0.318 4.488 4.170 0.000 0.000 0.279 89 I C -0.892 175.160 176.117 -0.110 0.000 1.063 89 I CA -0.623 60.502 61.300 -0.290 0.000 1.193 89 I CB 0.380 38.073 38.000 -0.511 0.000 1.370 89 I HN 0.650 nan 8.210 nan 0.000 0.479 90 D N 2.479 122.985 120.400 0.177 0.000 2.583 90 D HA 0.236 4.876 4.640 0.000 0.000 0.248 90 D C 0.309 176.779 176.300 0.284 0.000 1.209 90 D CA -0.793 53.317 54.000 0.182 0.000 0.848 90 D CB 0.549 41.439 40.800 0.150 0.000 1.431 90 D HN -0.062 nan 8.370 nan 0.000 0.436 91 N N 0.257 119.004 118.700 0.078 0.000 2.132 91 N HA -0.211 4.529 4.740 0.000 0.000 0.191 91 N C 1.234 176.758 175.510 0.023 0.000 1.015 91 N CA 1.382 54.385 53.050 -0.078 0.000 0.864 91 N CB -0.156 37.923 38.487 -0.681 0.000 1.006 91 N HN 0.733 nan 8.380 nan 0.000 0.430 92 E N -0.103 120.094 120.200 -0.005 0.000 2.204 92 E HA -0.165 4.185 4.350 0.000 0.000 0.195 92 E C 0.414 176.878 176.600 -0.226 0.000 0.990 92 E CA 1.013 57.349 56.400 -0.106 0.000 0.821 92 E CB 0.023 29.637 29.700 -0.142 0.000 0.750 92 E HN 0.568 nan 8.360 nan 0.000 0.477 93 H N -0.972 118.211 119.070 0.187 0.000 2.594 93 H HA 0.229 4.785 4.556 0.000 0.000 0.279 93 H C -0.029 175.397 175.328 0.163 0.000 1.042 93 H CA -0.289 55.884 56.048 0.209 0.000 1.177 93 H CB 0.357 30.270 29.762 0.253 0.000 1.524 93 H HN -0.115 nan 8.280 nan 0.000 0.537 94 R N 1.830 122.432 120.500 0.171 0.000 2.296 94 R HA 0.223 4.563 4.340 0.000 0.000 0.323 94 R C -0.992 175.209 176.300 -0.165 0.000 1.067 94 R CA -0.080 55.887 56.100 -0.222 0.000 0.946 94 R CB 0.056 30.383 30.300 0.045 0.000 0.991 94 R HN 0.195 nan 8.270 nan 0.000 0.448 95 L N 5.556 126.601 121.223 -0.297 0.000 2.322 95 L HA 0.578 4.918 4.340 0.000 0.000 0.269 95 L C -0.496 176.272 176.870 -0.171 0.000 1.012 95 L CA -1.081 53.681 54.840 -0.130 0.000 0.815 95 L CB 1.655 43.696 42.059 -0.030 0.000 1.295 95 L HN 0.500 nan 8.230 nan 0.000 0.438 96 L N 1.708 122.865 121.223 -0.110 0.000 2.371 96 L HA 0.682 5.022 4.340 0.000 0.000 0.262 96 L C -0.660 176.130 176.870 -0.132 0.000 1.006 96 L CA -0.685 54.061 54.840 -0.156 0.000 0.818 96 L CB 2.458 44.401 42.059 -0.193 0.000 1.354 96 L HN 0.546 nan 8.230 nan 0.000 0.415 97 R N 1.125 121.530 120.500 -0.158 0.000 2.515 97 R HA 0.354 4.694 4.340 0.000 0.000 0.291 97 R C -2.080 174.219 176.300 -0.001 0.000 1.046 97 R CA -0.473 55.559 56.100 -0.114 0.000 0.914 97 R CB 1.298 31.378 30.300 -0.367 0.000 1.191 97 R HN 0.515 nan 8.270 nan 0.000 0.435 98 W N 3.817 125.225 121.300 0.180 0.000 2.322 98 W HA 0.344 5.004 4.660 -0.000 0.000 0.307 98 W C 0.111 176.797 176.519 0.279 0.000 1.220 98 W CA 0.146 57.641 57.345 0.251 0.000 1.210 98 W CB 1.038 30.636 29.460 0.230 0.000 1.223 98 W HN 0.320 nan 8.180 nan 0.000 0.511 99 D N 1.722 122.497 120.400 0.625 0.000 2.837 99 D HA 0.213 4.853 4.640 0.000 0.000 0.220 99 D C 0.676 177.347 176.300 0.618 0.000 1.236 99 D CA -0.532 53.807 54.000 0.564 0.000 0.838 99 D CB 1.843 42.984 40.800 0.568 0.000 1.647 99 D HN 0.289 nan 8.370 nan 0.000 0.486 100 R N 1.349 122.165 120.500 0.527 0.000 2.275 100 R HA 0.116 4.456 4.340 0.000 0.000 0.199 100 R C 0.429 176.987 176.300 0.431 0.000 0.989 100 R CA 0.153 56.544 56.100 0.484 0.000 1.016 100 R CB 0.240 30.777 30.300 0.395 0.000 0.918 100 R HN 0.192 nan 8.270 nan 0.000 0.473 101 R N 1.992 122.697 120.500 0.341 0.000 2.438 101 R HA 0.168 4.508 4.340 0.000 0.000 0.287 101 R C -2.123 174.059 176.300 -0.196 0.000 1.077 101 R CA -1.470 54.688 56.100 0.096 0.000 1.034 101 R CB 0.349 30.698 30.300 0.081 0.000 0.993 101 R HN -0.002 nan 8.270 nan 0.000 0.459 102 P HA 0.180 nan 4.420 nan 0.000 0.278 102 P C -2.244 174.570 177.300 -0.810 0.000 1.266 102 P CA -1.841 60.708 63.100 -0.919 0.000 0.807 102 P CB 0.703 32.122 31.700 -0.468 0.000 1.094 103 P HA -0.180 nan 4.420 nan 0.000 0.216 103 P C 1.098 177.873 177.300 -0.876 0.000 1.150 103 P CA 1.584 63.848 63.100 -1.393 0.000 0.843 103 P CB -0.327 30.201 31.700 -1.952 0.000 0.787 104 N N -0.724 117.776 118.700 -0.333 0.000 2.364 104 N HA -0.141 4.599 4.740 0.000 0.000 0.183 104 N C 1.448 176.953 175.510 -0.009 0.000 1.022 104 N CA 1.125 54.246 53.050 0.119 0.000 0.883 104 N CB -0.702 37.855 38.487 0.116 0.000 0.965 104 N HN 0.237 nan 8.380 nan 0.000 0.438 105 D N 0.114 120.391 120.400 -0.205 0.000 2.394 105 D HA 0.037 4.677 4.640 0.000 0.000 0.237 105 D C 1.910 178.018 176.300 -0.320 0.000 1.028 105 D CA 0.209 54.095 54.000 -0.190 0.000 0.937 105 D CB 0.019 40.714 40.800 -0.175 0.000 1.072 105 D HN -0.138 nan 8.370 nan 0.000 0.457 106 I N 0.954 121.214 120.570 -0.517 0.000 2.163 106 I HA -0.218 3.952 4.170 0.000 0.000 0.243 106 I C 2.194 177.961 176.117 -0.583 0.000 1.085 106 I CA 0.922 61.781 61.300 -0.734 0.000 1.347 106 I CB -1.331 35.954 38.000 -1.192 0.000 1.044 106 I HN 0.065 nan 8.210 nan 0.000 0.408 107 F N 0.237 119.674 119.950 -0.854 0.000 2.604 107 F HA -0.069 4.458 4.527 0.000 0.000 0.298 107 F C 2.204 177.531 175.800 -0.789 0.000 1.131 107 F CA 0.434 57.809 58.000 -1.041 0.000 1.457 107 F CB -0.967 36.860 39.000 -1.956 0.000 1.095 107 F HN 0.071 nan 8.300 nan 0.000 0.574 108 L N -0.153 120.892 121.223 -0.297 0.000 2.221 108 L HA 0.125 4.465 4.340 0.000 0.000 0.202 108 L C 1.706 178.542 176.870 -0.056 0.000 1.074 108 L CA 1.581 56.431 54.840 0.017 0.000 0.795 108 L CB -0.440 41.724 42.059 0.175 0.000 0.960 108 L HN -0.139 nan 8.230 nan 0.000 0.458 109 N N -0.209 118.407 118.700 -0.140 0.000 2.294 109 N HA 0.243 4.983 4.740 0.000 0.000 0.186 109 N C 0.940 176.334 175.510 -0.193 0.000 1.107 109 N CA 0.848 53.820 53.050 -0.131 0.000 0.884 109 N CB 0.703 39.124 38.487 -0.110 0.000 1.030 109 N HN 0.427 nan 8.380 nan 0.000 0.482 110 G N 1.303 109.903 108.800 -0.334 0.000 2.593 110 G HA2 -0.268 3.692 3.960 0.000 0.000 0.237 110 G HA3 -0.268 3.692 3.960 0.000 0.000 0.237 110 G C -1.045 173.517 174.900 -0.563 0.000 1.312 110 G CA -0.596 44.239 45.100 -0.441 0.000 0.896 110 G HN 0.134 nan 8.290 nan 0.000 0.574 111 F N 0.739 120.605 119.950 -0.140 0.000 2.313 111 F HA 0.604 5.131 4.527 0.000 0.000 0.369 111 F C 1.022 176.773 175.800 -0.082 0.000 1.109 111 F CA -0.629 57.296 58.000 -0.126 0.000 1.132 111 F CB 0.906 39.824 39.000 -0.136 0.000 1.291 111 F HN 0.368 nan 8.300 nan 0.000 0.496 112 I N 5.499 126.120 120.570 0.086 0.000 2.396 112 I HA 0.311 4.481 4.170 0.000 0.000 0.292 112 I C -2.045 174.107 176.117 0.058 0.000 0.999 112 I CA -2.027 59.298 61.300 0.042 0.000 1.310 112 I CB 1.205 39.216 38.000 0.019 0.000 1.404 112 I HN 0.288 nan 8.210 nan 0.000 0.496 113 P HA 0.223 nan 4.420 nan 0.000 0.272 113 P C 0.157 177.469 177.300 0.020 0.000 1.240 113 P CA -0.400 62.703 63.100 0.005 0.000 0.791 113 P CB 0.600 32.257 31.700 -0.072 0.000 0.978 114 R N -0.108 120.407 120.500 0.024 0.000 2.120 114 R HA 0.006 4.346 4.340 0.000 0.000 0.234 114 R C 0.132 176.447 176.300 0.025 0.000 1.123 114 R CA 0.864 56.982 56.100 0.031 0.000 0.975 114 R CB -0.371 29.952 30.300 0.038 0.000 0.866 114 R HN 0.274 nan 8.270 nan 0.000 0.446 115 V N 1.012 120.930 119.914 0.007 0.000 2.370 115 V HA 0.107 4.227 4.120 0.000 0.000 0.283 115 V C 0.818 176.937 176.094 0.042 0.000 1.023 115 V CA -0.158 62.153 62.300 0.019 0.000 0.857 115 V CB 1.602 33.425 31.823 0.000 0.000 0.985 115 V HN 0.338 nan 8.190 nan 0.000 0.443 116 T N -0.326 114.280 114.554 0.087 0.000 3.003 116 T HA 0.119 4.469 4.350 0.000 0.000 0.261 116 T C 0.515 175.371 174.700 0.260 0.000 1.003 116 T CA -0.327 61.870 62.100 0.162 0.000 0.917 116 T CB -0.074 68.867 68.868 0.121 0.000 1.084 116 T HN 0.629 nan 8.240 nan 0.000 0.522 117 N N 1.511 120.298 118.700 0.145 0.000 2.509 117 N HA 0.160 4.900 4.740 0.000 0.000 0.287 117 N C -0.599 174.887 175.510 -0.039 0.000 1.121 117 N CA -0.593 52.473 53.050 0.026 0.000 0.977 117 N CB 1.492 39.965 38.487 -0.022 0.000 1.167 117 N HN 0.335 nan 8.380 nan 0.000 0.476 118 Q N 0.694 120.255 119.800 -0.398 0.000 2.313 118 Q HA 0.063 4.403 4.340 0.000 0.000 0.266 118 Q C -1.054 174.840 176.000 -0.177 0.000 0.989 118 Q CA 0.079 55.575 55.803 -0.511 0.000 0.890 118 Q CB 0.347 28.536 28.738 -0.915 0.000 1.200 118 Q HN 0.647 nan 8.270 nan 0.000 0.396 119 N N 4.846 123.518 118.700 -0.047 0.000 2.747 119 N HA 0.102 4.842 4.740 0.000 0.000 0.262 119 N C -0.975 174.551 175.510 0.026 0.000 1.261 119 N CA -0.175 52.867 53.050 -0.013 0.000 0.809 119 N CB 0.699 39.188 38.487 0.004 0.000 1.450 119 N HN 0.725 nan 8.380 nan 0.000 0.560 120 L N 0.980 122.213 121.223 0.016 0.000 2.682 120 L HA 0.207 4.547 4.340 0.000 0.000 0.240 120 L C 0.446 177.334 176.870 0.030 0.000 1.178 120 L CA 0.202 55.064 54.840 0.036 0.000 0.970 120 L CB -0.350 41.728 42.059 0.033 0.000 1.179 120 L HN 0.255 nan 8.230 nan 0.000 0.435 121 S N 0.607 116.322 115.700 0.026 0.000 2.654 121 S HA 0.313 4.783 4.470 0.000 0.000 0.283 121 S C -1.719 172.901 174.600 0.033 0.000 1.180 121 S CA -0.928 57.287 58.200 0.025 0.000 1.021 121 S CB 1.219 64.431 63.200 0.020 0.000 1.018 121 S HN 0.030 nan 8.310 nan 0.000 0.532 122 P HA 0.056 nan 4.420 nan 0.000 0.269 122 P C 0.488 177.820 177.300 0.055 0.000 1.461 122 P CA -0.037 63.080 63.100 0.029 0.000 0.809 122 P CB -0.940 30.767 31.700 0.013 0.000 1.503 123 V N -2.192 117.758 119.914 0.060 0.000 3.923 123 V HA 0.023 4.143 4.120 0.000 0.000 0.292 123 V C 1.746 177.913 176.094 0.121 0.000 1.070 123 V CA 0.231 62.577 62.300 0.077 0.000 1.103 123 V CB -0.080 31.776 31.823 0.056 0.000 1.175 123 V HN -0.105 nan 8.190 nan 0.000 0.471 124 E N 0.147 120.423 120.200 0.128 0.000 2.338 124 E HA -0.137 4.213 4.350 0.000 0.000 0.197 124 E C 1.691 178.393 176.600 0.170 0.000 1.007 124 E CA 1.180 57.684 56.400 0.174 0.000 0.849 124 E CB -0.454 29.314 29.700 0.113 0.000 0.774 124 E HN 0.840 nan 8.360 nan 0.000 0.506 125 D N 0.160 120.617 120.400 0.095 0.000 2.149 125 D HA -0.155 4.485 4.640 0.000 0.000 0.194 125 D C 1.788 178.069 176.300 -0.032 0.000 1.001 125 D CA 2.179 56.193 54.000 0.024 0.000 0.849 125 D CB -0.359 40.444 40.800 0.006 0.000 0.939 125 D HN 0.335 nan 8.370 nan 0.000 0.449 126 T N -3.702 110.895 114.554 0.072 0.000 3.092 126 T HA 0.047 4.397 4.350 0.000 0.000 0.258 126 T C 0.534 175.488 174.700 0.425 0.000 1.031 126 T CA -0.455 61.726 62.100 0.135 0.000 0.925 126 T CB -0.596 68.326 68.868 0.090 0.000 1.036 126 T HN 0.218 nan 8.240 nan 0.000 0.544 127 H N 1.643 120.886 119.070 0.288 0.000 3.330 127 H HA 0.288 4.844 4.556 0.000 0.000 0.260 127 H C 1.374 176.879 175.328 0.295 0.000 1.439 127 H CA -0.823 55.372 56.048 0.243 0.000 1.540 127 H CB 0.080 29.935 29.762 0.154 0.000 1.698 127 H HN 0.077 nan 8.280 nan 0.000 0.516 128 L N 4.097 125.562 121.223 0.403 0.000 2.013 128 L HA -0.232 4.108 4.340 0.000 0.000 0.212 128 L C 1.630 178.586 176.870 0.142 0.000 1.073 128 L CA 1.693 56.554 54.840 0.035 0.000 0.753 128 L CB -0.430 41.532 42.059 -0.163 0.000 0.890 128 L HN 0.680 nan 8.230 nan 0.000 0.432 129 L N -0.774 120.585 121.223 0.227 0.000 2.093 129 L HA -0.196 4.144 4.340 0.000 0.000 0.208 129 L C 2.283 179.142 176.870 -0.019 0.000 1.085 129 L CA 1.066 55.921 54.840 0.025 0.000 0.755 129 L CB -0.620 41.451 42.059 0.020 0.000 0.904 129 L HN 0.365 nan 8.230 nan 0.000 0.435 130 N N -0.636 118.001 118.700 -0.105 0.000 2.142 130 N HA -0.242 4.498 4.740 0.000 0.000 0.186 130 N C 1.672 177.164 175.510 -0.030 0.000 1.023 130 N CA 1.247 54.159 53.050 -0.230 0.000 0.852 130 N CB -0.469 37.697 38.487 -0.535 0.000 0.998 130 N HN 0.343 nan 8.380 nan 0.000 0.424 131 Y N 1.541 121.834 120.300 -0.011 0.000 2.128 131 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 131 Y C 2.005 177.934 175.900 0.049 0.000 1.154 131 Y CA 1.543 59.668 58.100 0.042 0.000 1.149 131 Y CB -0.551 38.013 38.460 0.174 0.000 0.976 131 Y HN -0.006 nan 8.280 nan 0.000 0.505 132 L N -0.032 121.088 121.223 -0.171 0.000 2.093 132 L HA -0.153 4.187 4.340 0.000 0.000 0.208 132 L C 2.789 179.767 176.870 0.181 0.000 1.085 132 L CA 1.722 56.475 54.840 -0.144 0.000 0.755 132 L CB -0.483 41.535 42.059 -0.069 0.000 0.904 132 L HN 0.168 nan 8.230 nan 0.000 0.435 133 R N -0.405 120.174 120.500 0.131 0.000 2.127 133 R HA -0.089 4.251 4.340 0.000 0.000 0.217 133 R C 2.089 178.667 176.300 0.464 0.000 1.074 133 R CA 1.644 57.923 56.100 0.300 0.000 0.991 133 R CB 0.145 30.455 30.300 0.018 0.000 0.895 133 R HN 0.426 nan 8.270 nan 0.000 0.450 134 T N -3.831 110.794 114.554 0.119 0.000 2.959 134 T HA 0.108 4.458 4.350 0.000 0.000 0.254 134 T C 0.428 174.745 174.700 -0.637 0.000 1.003 134 T CA 0.271 62.311 62.100 -0.101 0.000 0.950 134 T CB 0.256 69.077 68.868 -0.078 0.000 1.090 134 T HN 0.278 nan 8.240 nan 0.000 0.503 135 N N 1.541 119.838 118.700 -0.672 0.000 2.818 135 N HA -0.161 4.579 4.740 0.000 0.000 0.250 135 N C -0.144 175.197 175.510 -0.281 0.000 1.108 135 N CA 0.765 53.380 53.050 -0.724 0.000 0.745 135 N CB -1.829 35.871 38.487 -1.312 0.000 1.104 135 N HN 0.874 nan 8.380 nan 0.000 0.557 136 S N -0.884 114.745 115.700 -0.119 0.000 2.573 136 S HA 0.467 4.937 4.470 0.000 0.000 0.277 136 S C -2.319 172.350 174.600 0.115 0.000 1.346 136 S CA -0.979 57.218 58.200 -0.004 0.000 1.034 136 S CB 0.883 64.091 63.200 0.015 0.000 0.879 136 S HN 0.150 nan 8.310 nan 0.000 0.528 137 P HA 0.242 nan 4.420 nan 0.000 0.268 137 P C -0.240 177.121 177.300 0.102 0.000 1.204 137 P CA 0.010 63.164 63.100 0.090 0.000 0.768 137 P CB 0.720 32.449 31.700 0.048 0.000 0.842 138 S N 1.657 117.397 115.700 0.067 0.000 2.727 138 S HA 0.405 4.875 4.470 0.000 0.000 0.278 138 S C 0.662 175.138 174.600 -0.207 0.000 1.186 138 S CA -0.759 57.411 58.200 -0.050 0.000 0.836 138 S CB 0.261 63.485 63.200 0.041 0.000 1.186 138 S HN 0.341 nan 8.310 nan 0.000 0.499 139 I N -1.322 118.962 120.570 -0.477 0.000 3.684 139 I HA 0.439 4.609 4.170 0.000 0.000 0.304 139 I C -0.718 175.048 176.117 -0.586 0.000 1.278 139 I CA -0.231 60.772 61.300 -0.496 0.000 1.272 139 I CB -0.496 37.181 38.000 -0.538 0.000 1.029 139 I HN 0.280 nan 8.210 nan 0.000 0.458 140 F N 1.209 120.963 119.950 -0.327 0.000 2.379 140 F HA 0.617 5.144 4.527 0.000 0.000 0.332 140 F C 0.220 175.856 175.800 -0.273 0.000 1.096 140 F CA -0.934 56.820 58.000 -0.410 0.000 1.105 140 F CB 1.217 39.696 39.000 -0.868 0.000 1.189 140 F HN -0.340 nan 8.300 nan 0.000 0.515 141 V N 1.696 121.686 119.914 0.126 0.000 2.577 141 V HA 0.358 4.478 4.120 0.000 0.000 0.303 141 V C -0.491 175.738 176.094 0.224 0.000 1.042 141 V CA -0.795 61.590 62.300 0.142 0.000 0.872 141 V CB 1.888 33.764 31.823 0.088 0.000 0.998 141 V HN 0.819 nan 8.190 nan 0.000 0.423 142 S N 3.051 118.876 115.700 0.208 0.000 2.585 142 S HA 0.784 5.254 4.470 0.000 0.000 0.277 142 S C 0.207 174.831 174.600 0.039 0.000 1.241 142 S CA -0.444 57.856 58.200 0.167 0.000 1.041 142 S CB 1.600 64.885 63.200 0.142 0.000 0.987 142 S HN 1.004 nan 8.310 nan 0.000 0.512 143 T N -1.081 113.519 114.554 0.076 0.000 2.865 143 T HA 0.748 5.098 4.350 0.000 0.000 0.294 143 T C -0.554 174.149 174.700 0.005 0.000 1.119 143 T CA -0.764 61.347 62.100 0.018 0.000 1.007 143 T CB 1.809 70.726 68.868 0.081 0.000 1.225 143 T HN 0.466 nan 8.240 nan 0.000 0.515 144 T N -0.107 114.448 114.554 0.002 0.000 2.906 144 T HA 0.548 4.898 4.350 0.000 0.000 0.295 144 T C -0.738 173.983 174.700 0.036 0.000 1.061 144 T CA -0.854 61.247 62.100 0.001 0.000 1.000 144 T CB 1.169 70.049 68.868 0.021 0.000 1.103 144 T HN 0.714 nan 8.240 nan 0.000 0.486 145 R N 1.883 122.409 120.500 0.044 0.000 2.490 145 R HA 0.585 4.925 4.340 0.000 0.000 0.280 145 R C 0.414 176.746 176.300 0.053 0.000 1.077 145 R CA -0.538 55.593 56.100 0.051 0.000 1.065 145 R CB 0.540 30.874 30.300 0.058 0.000 1.003 145 R HN 0.713 nan 8.270 nan 0.000 0.470 146 A N 3.376 126.223 122.820 0.045 0.000 2.445 146 A HA 0.160 4.481 4.320 0.000 0.000 0.242 146 A C -0.002 177.553 177.584 -0.048 0.000 1.075 146 A CA -0.034 51.995 52.037 -0.014 0.000 0.777 146 A CB 0.350 19.381 19.000 0.051 0.000 1.013 146 A HN 0.684 nan 8.150 nan 0.000 0.493 147 R N 0.347 120.699 120.500 -0.248 0.000 2.514 147 R HA 0.579 4.919 4.340 0.000 0.000 0.301 147 R C -1.717 174.273 176.300 -0.516 0.000 0.962 147 R CA -0.241 55.744 56.100 -0.192 0.000 0.882 147 R CB 1.495 31.759 30.300 -0.060 0.000 1.143 147 R HN 0.750 nan 8.270 nan 0.000 0.452 148 Y N 0.729 121.060 120.300 0.052 0.000 2.545 148 Y HA 0.240 4.790 4.550 0.000 0.000 0.348 148 Y C 0.368 176.294 175.900 0.043 0.000 1.002 148 Y CA -1.144 56.986 58.100 0.050 0.000 1.039 148 Y CB 1.456 39.945 38.460 0.048 0.000 1.271 148 Y HN 0.669 nan 8.280 nan 0.000 0.467 149 N N -0.014 118.795 118.700 0.182 0.000 2.431 149 N HA 0.095 4.835 4.740 0.000 0.000 0.289 149 N C 0.184 175.765 175.510 0.118 0.000 1.277 149 N CA -0.339 52.780 53.050 0.116 0.000 0.972 149 N CB 0.255 38.791 38.487 0.081 0.000 1.143 149 N HN 0.530 nan 8.380 nan 0.000 0.578 150 N N -0.618 118.129 118.700 0.079 0.000 2.289 150 N HA -0.023 4.717 4.740 0.000 0.000 0.184 150 N C 1.168 176.714 175.510 0.059 0.000 1.016 150 N CA 0.639 53.727 53.050 0.063 0.000 0.872 150 N CB -0.311 38.203 38.487 0.046 0.000 0.973 150 N HN 0.509 nan 8.380 nan 0.000 0.433 151 L N -0.474 120.788 121.223 0.066 0.000 2.599 151 L HA 0.161 4.501 4.340 0.000 0.000 0.230 151 L C 1.129 178.041 176.870 0.070 0.000 1.141 151 L CA 0.149 55.025 54.840 0.059 0.000 0.877 151 L CB -0.416 41.678 42.059 0.058 0.000 1.009 151 L HN 0.155 nan 8.230 nan 0.000 0.447 152 G N 0.678 109.536 108.800 0.097 0.000 2.143 152 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 152 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 152 G C 0.130 175.161 174.900 0.219 0.000 0.991 152 G CA -0.116 45.042 45.100 0.097 0.000 0.689 152 G HN 0.249 nan 8.290 nan 0.000 0.522 153 L N 0.183 121.551 121.223 0.241 0.000 2.334 153 L HA 0.459 4.799 4.340 0.000 0.000 0.277 153 L C 0.936 177.971 176.870 0.275 0.000 1.075 153 L CA -0.746 54.240 54.840 0.245 0.000 0.804 153 L CB 1.328 43.467 42.059 0.133 0.000 1.174 153 L HN 0.269 nan 8.230 nan 0.000 0.438 154 E N 3.395 123.707 120.200 0.187 0.000 2.376 154 E HA 0.255 4.605 4.350 0.000 0.000 0.266 154 E C -0.754 175.794 176.600 -0.088 0.000 1.009 154 E CA -0.210 56.092 56.400 -0.163 0.000 0.902 154 E CB 0.791 30.395 29.700 -0.159 0.000 0.972 154 E HN 0.444 nan 8.360 nan 0.000 0.439 155 I N -0.076 120.405 120.570 -0.148 0.000 3.067 155 I HA 0.432 4.602 4.170 0.000 0.000 0.312 155 I C -0.136 175.956 176.117 -0.042 0.000 1.073 155 I CA -1.152 60.117 61.300 -0.051 0.000 1.016 155 I CB 1.767 39.756 38.000 -0.018 0.000 1.227 155 I HN 0.197 nan 8.210 nan 0.000 0.456 156 T N 4.191 118.747 114.554 0.003 0.000 2.866 156 T HA 0.138 4.488 4.350 0.000 0.000 0.293 156 T C -2.128 172.603 174.700 0.051 0.000 1.005 156 T CA -0.187 61.934 62.100 0.034 0.000 1.162 156 T CB -0.437 68.440 68.868 0.016 0.000 0.968 156 T HN 0.510 nan 8.240 nan 0.000 0.530 157 P HA 0.183 nan 4.420 nan 0.000 0.284 157 P C -0.486 176.953 177.300 0.231 0.000 1.292 157 P CA -1.109 62.099 63.100 0.179 0.000 0.800 157 P CB 0.701 32.544 31.700 0.240 0.000 1.188 158 W N 1.038 122.392 121.300 0.091 0.000 2.347 158 W HA 0.171 4.831 4.660 0.000 0.000 0.333 158 W C -0.854 175.703 176.519 0.064 0.000 1.383 158 W CA 1.202 58.564 57.345 0.029 0.000 1.283 158 W CB 0.002 29.474 29.460 0.019 0.000 1.253 158 W HN 0.164 nan 8.180 nan 0.000 0.563 159 T N 8.533 122.656 114.554 -0.719 0.000 2.876 159 T HA 0.348 4.698 4.350 0.000 0.000 0.289 159 T C -2.538 171.242 174.700 -1.533 0.000 1.014 159 T CA -1.396 60.095 62.100 -1.014 0.000 0.986 159 T CB 1.739 70.204 68.868 -0.671 0.000 1.021 159 T HN 0.129 nan 8.240 nan 0.000 0.458 160 P HA 0.229 nan 4.420 nan 0.000 0.271 160 P C 0.382 177.248 177.300 -0.723 0.000 1.218 160 P CA -0.121 62.361 63.100 -1.030 0.000 0.780 160 P CB 0.466 31.802 31.700 -0.606 0.000 0.901 161 H N 0.174 118.954 119.070 -0.484 0.000 2.421 161 H HA -0.109 4.447 4.556 0.000 0.000 0.298 161 H C 1.640 176.821 175.328 -0.246 0.000 1.087 161 H CA 1.637 57.484 56.048 -0.335 0.000 1.330 161 H CB 0.056 29.677 29.762 -0.235 0.000 1.388 161 H HN 0.426 nan 8.280 nan 0.000 0.526 162 S N 0.094 115.745 115.700 -0.081 0.000 2.631 162 S HA 0.221 4.691 4.470 0.000 0.000 0.217 162 S C 2.075 176.603 174.600 -0.120 0.000 0.958 162 S CA 0.137 58.307 58.200 -0.050 0.000 0.920 162 S CB 0.285 63.513 63.200 0.046 0.000 0.776 162 S HN 0.431 nan 8.310 nan 0.000 0.517 163 A N 2.815 125.474 122.820 -0.268 0.000 1.986 163 A HA -0.155 4.165 4.320 0.000 0.000 0.220 163 A C 1.972 179.427 177.584 -0.215 0.000 1.171 163 A CA 1.728 53.556 52.037 -0.348 0.000 0.640 163 A CB -0.981 17.588 19.000 -0.718 0.000 0.811 163 A HN 0.747 nan 8.150 nan 0.000 0.451 164 N N -0.510 118.093 118.700 -0.163 0.000 2.461 164 N HA -0.006 4.734 4.740 0.000 0.000 0.188 164 N C -0.649 174.837 175.510 -0.041 0.000 1.134 164 N CA -0.131 52.863 53.050 -0.094 0.000 0.878 164 N CB 0.003 38.437 38.487 -0.088 0.000 0.972 164 N HN 0.587 nan 8.380 nan 0.000 0.456 165 N N 0.835 119.513 118.700 -0.036 0.000 2.419 165 N HA 0.236 4.976 4.740 0.000 0.000 0.277 165 N C -0.506 175.008 175.510 0.006 0.000 1.006 165 N CA -0.528 52.516 53.050 -0.010 0.000 0.923 165 N CB 1.042 39.525 38.487 -0.007 0.000 1.140 165 N HN 0.090 nan 8.380 nan 0.000 0.488 166 N N 0.298 119.000 118.700 0.003 0.000 1.220 166 N HA -0.261 4.479 4.740 0.000 0.000 0.114 166 N C -1.018 174.488 175.510 -0.006 0.000 0.835 166 N CA 0.895 53.937 53.050 -0.012 0.000 0.863 166 N CB -0.472 38.009 38.487 -0.010 0.000 0.992 166 N HN 0.395 nan 8.380 nan 0.000 0.632 167 I N 0.969 121.521 120.570 -0.029 0.000 2.339 167 I HA 0.571 4.741 4.170 0.000 0.000 0.290 167 I C -0.427 175.708 176.117 0.030 0.000 0.994 167 I CA -0.353 60.927 61.300 -0.034 0.000 1.191 167 I CB 1.011 38.940 38.000 -0.118 0.000 1.343 167 I HN 0.322 nan 8.210 nan 0.000 0.458 168 I N 5.704 126.289 120.570 0.026 0.000 2.894 168 I HA 0.455 4.625 4.170 0.000 0.000 0.302 168 I C -1.535 174.607 176.117 0.043 0.000 1.188 168 I CA -0.556 60.839 61.300 0.158 0.000 1.014 168 I CB 2.529 40.694 38.000 0.275 0.000 1.242 168 I HN 0.359 nan 8.210 nan 0.000 0.430 169 Y N 4.671 125.192 120.300 0.368 0.000 2.468 169 Y HA 0.564 5.114 4.550 -0.000 0.000 0.342 169 Y C -0.153 175.804 175.900 0.095 0.000 1.021 169 Y CA -0.676 57.511 58.100 0.145 0.000 1.079 169 Y CB 1.613 39.976 38.460 -0.162 0.000 1.226 169 Y HN 0.334 nan 8.280 nan 0.000 0.460 170 R N 3.062 123.538 120.500 -0.040 0.000 2.310 170 R HA 0.351 4.691 4.340 0.000 0.000 0.316 170 R C -1.780 174.290 176.300 -0.382 0.000 1.004 170 R CA -0.583 55.255 56.100 -0.437 0.000 0.900 170 R CB 0.338 30.200 30.300 -0.730 0.000 1.152 170 R HN 0.715 nan 8.270 nan 0.000 0.513 171 Y N 1.485 121.717 120.300 -0.114 0.000 2.309 171 Y HA 0.108 4.658 4.550 0.000 0.000 0.327 171 Y C 0.633 176.449 175.900 -0.139 0.000 1.172 171 Y CA 0.033 58.121 58.100 -0.021 0.000 1.280 171 Y CB 0.978 39.582 38.460 0.239 0.000 1.234 171 Y HN 0.434 nan 8.280 nan 0.000 0.512 172 E N 4.144 124.342 120.200 -0.004 0.000 2.133 172 E HA 0.516 4.866 4.350 0.000 0.000 0.274 172 E C -1.496 175.040 176.600 -0.107 0.000 0.930 172 E CA -0.372 55.938 56.400 -0.149 0.000 0.770 172 E CB 0.648 30.225 29.700 -0.206 0.000 1.104 172 E HN 0.615 nan 8.360 nan 0.000 0.403 173 I N 3.925 124.360 120.570 -0.226 0.000 2.689 173 I HA 0.405 4.575 4.170 0.000 0.000 0.299 173 I C -1.112 174.784 176.117 -0.368 0.000 1.059 173 I CA -0.867 60.360 61.300 -0.122 0.000 1.055 173 I CB 1.601 39.570 38.000 -0.051 0.000 1.243 173 I HN 0.478 nan 8.210 nan 0.000 0.425 174 F N 4.214 124.318 119.950 0.257 0.000 2.716 174 F HA 0.722 5.249 4.527 -0.000 0.000 0.354 174 F C 0.057 176.008 175.800 0.253 0.000 1.168 174 F CA -0.394 57.778 58.000 0.288 0.000 1.045 174 F CB 1.730 40.977 39.000 0.413 0.000 1.311 174 F HN 0.440 nan 8.300 nan 0.000 0.477 175 A N 4.015 126.945 122.820 0.184 0.000 2.469 175 A HA 0.973 5.293 4.320 0.000 0.000 0.299 175 A C -2.976 174.543 177.584 -0.109 0.000 1.098 175 A CA -1.913 49.995 52.037 -0.216 0.000 0.737 175 A CB 2.090 20.876 19.000 -0.357 0.000 1.312 175 A HN 0.274 nan 8.150 nan 0.000 0.414 176 P HA 0.485 nan 4.420 nan 0.000 0.282 176 P C 0.678 177.995 177.300 0.027 0.000 1.249 176 P CA 1.377 64.406 63.100 -0.118 0.000 0.806 176 P CB 1.192 32.778 31.700 -0.191 0.000 0.984 177 G N 1.212 110.044 108.800 0.054 0.000 2.553 177 G HA2 0.301 4.261 3.960 0.000 0.000 0.242 177 G HA3 0.301 4.261 3.960 0.000 0.000 0.242 177 G C -0.038 174.799 174.900 -0.105 0.000 1.277 177 G CA 0.383 45.507 45.100 0.040 0.000 0.910 177 G HN 1.249 nan 8.290 nan 0.000 0.576 178 G N -1.946 106.646 108.800 -0.345 0.000 2.712 178 G HA2 0.344 4.304 3.960 0.000 0.000 0.686 178 G HA3 0.344 4.304 3.960 0.000 0.000 0.686 178 G C -0.433 174.298 174.900 -0.281 0.000 1.181 178 G CA -0.015 44.573 45.100 -0.852 0.000 0.762 178 G HN 1.591 nan 8.290 nan 0.000 0.641 179 I N 1.462 121.907 120.570 -0.208 0.000 2.342 179 I HA 0.209 4.379 4.170 0.000 0.000 0.291 179 I C 0.134 176.221 176.117 -0.050 0.000 1.010 179 I CA -0.507 60.767 61.300 -0.044 0.000 1.308 179 I CB 1.500 39.511 38.000 0.018 0.000 1.400 179 I HN 0.494 nan 8.210 nan 0.000 0.488 180 D N 7.618 128.026 120.400 0.014 0.000 2.402 180 D HA 0.088 4.728 4.640 0.000 0.000 0.235 180 D C 1.151 177.472 176.300 0.035 0.000 1.226 180 D CA -0.220 53.809 54.000 0.050 0.000 0.918 180 D CB 0.786 41.677 40.800 0.151 0.000 1.043 180 D HN 0.313 nan 8.370 nan 0.000 0.506 181 I N 3.492 124.093 120.570 0.052 0.000 2.127 181 I HA -0.287 3.883 4.170 0.000 0.000 0.241 181 I C 1.765 177.977 176.117 0.157 0.000 1.075 181 I CA 0.908 62.291 61.300 0.137 0.000 1.334 181 I CB -0.956 37.136 38.000 0.152 0.000 1.040 181 I HN 0.389 nan 8.210 nan 0.000 0.405 182 N N 1.126 119.877 118.700 0.084 0.000 2.289 182 N HA -0.091 4.649 4.740 0.000 0.000 0.184 182 N C 1.678 177.194 175.510 0.011 0.000 1.016 182 N CA 1.410 54.498 53.050 0.065 0.000 0.872 182 N CB -0.222 38.282 38.487 0.030 0.000 0.973 182 N HN 0.402 nan 8.380 nan 0.000 0.433 183 A N -0.753 122.035 122.820 -0.054 0.000 2.218 183 A HA 0.178 4.498 4.320 0.000 0.000 0.209 183 A C 1.927 179.417 177.584 -0.157 0.000 1.168 183 A CA 0.408 52.346 52.037 -0.166 0.000 0.804 183 A CB 0.071 18.845 19.000 -0.377 0.000 0.834 183 A HN 0.156 nan 8.150 nan 0.000 0.482 184 S N -0.989 114.600 115.700 -0.184 0.000 2.503 184 S HA 0.370 4.840 4.470 0.000 0.000 0.215 184 S C -0.263 173.901 174.600 -0.727 0.000 1.003 184 S CA 0.068 57.989 58.200 -0.464 0.000 0.910 184 S CB -0.048 62.739 63.200 -0.688 0.000 0.790 184 S HN 0.418 nan 8.310 nan 0.000 0.514 185 F N 1.399 121.335 119.950 -0.024 0.000 2.563 185 F HA 0.446 4.973 4.527 0.000 0.000 0.316 185 F C 0.260 176.064 175.800 0.007 0.000 1.076 185 F CA -1.276 56.715 58.000 -0.016 0.000 0.921 185 F CB 1.180 40.173 39.000 -0.011 0.000 1.209 185 F HN -0.280 nan 8.300 nan 0.000 0.462 186 S N 2.394 118.238 115.700 0.239 0.000 2.516 186 S HA 0.115 4.585 4.470 0.000 0.000 0.282 186 S C 1.330 176.052 174.600 0.203 0.000 1.286 186 S CA -0.621 57.697 58.200 0.197 0.000 1.066 186 S CB 0.553 63.908 63.200 0.259 0.000 0.884 186 S HN 0.625 nan 8.310 nan 0.000 0.491 187 R N 2.580 123.149 120.500 0.114 0.000 2.208 187 R HA -0.218 4.122 4.340 0.000 0.000 0.262 187 R C 0.800 177.103 176.300 0.005 0.000 1.166 187 R CA 1.634 57.767 56.100 0.055 0.000 0.987 187 R CB -0.389 29.927 30.300 0.027 0.000 0.887 187 R HN 0.536 nan 8.270 nan 0.000 0.459 188 N N -0.322 118.377 118.700 -0.000 0.000 2.398 188 N HA -0.018 4.722 4.740 0.000 0.000 0.188 188 N C 0.166 175.412 175.510 -0.441 0.000 1.122 188 N CA 0.740 53.678 53.050 -0.187 0.000 0.866 188 N CB 0.376 38.745 38.487 -0.197 0.000 0.970 188 N HN 0.443 nan 8.380 nan 0.000 0.462 189 H N -2.048 117.021 119.070 -0.002 0.000 3.233 189 H HA 0.234 4.790 4.556 0.000 0.000 0.263 189 H C -0.295 174.934 175.328 -0.165 0.000 1.168 189 H CA -0.420 55.608 56.048 -0.033 0.000 1.159 189 H CB 0.330 30.129 29.762 0.063 0.000 1.593 189 H HN -0.035 nan 8.280 nan 0.000 0.580 190 N N 2.025 120.685 118.700 -0.066 0.000 2.439 190 N HA 0.100 4.840 4.740 0.000 0.000 0.249 190 N C -1.875 173.454 175.510 -0.301 0.000 1.003 190 N CA -2.267 50.675 53.050 -0.180 0.000 0.942 190 N CB 1.469 39.966 38.487 0.017 0.000 1.115 190 N HN -0.087 nan 8.380 nan 0.000 0.505 191 P HA -0.091 nan 4.420 nan 0.000 0.213 191 P C -0.632 176.081 177.300 -0.978 0.000 1.176 191 P CA 1.609 64.253 63.100 -0.760 0.000 0.919 191 P CB 0.067 31.328 31.700 -0.732 0.000 0.791 192 F N -2.695 117.168 119.950 -0.145 0.000 2.676 192 F HA 0.331 4.858 4.527 0.000 0.000 0.371 192 F C -1.742 173.993 175.800 -0.109 0.000 1.141 192 F CA -2.032 55.887 58.000 -0.134 0.000 1.133 192 F CB 1.118 40.002 39.000 -0.193 0.000 1.376 192 F HN -0.072 nan 8.300 nan 0.000 0.491 193 P HA -0.101 nan 4.420 nan 0.000 0.216 193 P C 0.959 178.286 177.300 0.046 0.000 1.153 193 P CA 1.182 64.305 63.100 0.037 0.000 0.844 193 P CB 0.335 32.049 31.700 0.023 0.000 0.787 194 N N 0.630 119.377 118.700 0.078 0.000 2.322 194 N HA -0.211 4.529 4.740 0.000 0.000 0.189 194 N C 1.669 177.250 175.510 0.118 0.000 1.012 194 N CA 1.088 54.203 53.050 0.107 0.000 0.880 194 N CB -0.738 37.836 38.487 0.144 0.000 0.967 194 N HN 0.466 nan 8.380 nan 0.000 0.439 195 E N 0.928 121.106 120.200 -0.037 0.000 2.285 195 E HA -0.100 4.250 4.350 0.000 0.000 0.194 195 E C -0.702 175.770 176.600 -0.213 0.000 0.997 195 E CA 0.104 56.285 56.400 -0.366 0.000 0.845 195 E CB 0.102 29.383 29.700 -0.698 0.000 0.782 195 E HN 0.168 nan 8.360 nan 0.000 0.491 196 D N 1.858 122.214 120.400 -0.073 0.000 2.803 196 D HA -0.210 4.430 4.640 0.000 0.000 0.233 196 D C -0.675 175.598 176.300 -0.045 0.000 1.182 196 D CA 0.731 54.716 54.000 -0.025 0.000 0.726 196 D CB -1.156 39.655 40.800 0.019 0.000 0.987 196 D HN 0.458 nan 8.370 nan 0.000 0.412 197 Q N -0.041 119.723 119.800 -0.061 0.000 2.261 197 Q HA 0.399 4.739 4.340 0.000 0.000 0.252 197 Q C 0.266 176.270 176.000 0.006 0.000 0.915 197 Q CA -0.432 55.342 55.803 -0.048 0.000 0.915 197 Q CB 1.285 29.987 28.738 -0.059 0.000 1.204 197 Q HN 0.249 nan 8.270 nan 0.000 0.421 198 I N 2.833 123.423 120.570 0.033 0.000 2.382 198 I HA 0.246 4.416 4.170 0.000 0.000 0.286 198 I C -0.092 176.040 176.117 0.026 0.000 1.002 198 I CA -0.337 60.967 61.300 0.006 0.000 1.135 198 I CB 1.373 39.410 38.000 0.062 0.000 1.288 198 I HN 0.456 nan 8.210 nan 0.000 0.448 199 T N 6.879 121.388 114.554 -0.075 0.000 2.795 199 T HA 0.561 4.911 4.350 0.000 0.000 0.282 199 T C -0.428 174.170 174.700 -0.170 0.000 0.980 199 T CA -0.135 61.974 62.100 0.015 0.000 1.012 199 T CB 0.625 69.512 68.868 0.031 0.000 0.936 199 T HN 0.135 nan 8.240 nan 0.000 0.457 200 F N 4.345 124.352 119.950 0.095 0.000 2.366 200 F HA 0.355 4.882 4.527 0.000 0.000 0.366 200 F C -2.224 173.607 175.800 0.052 0.000 1.096 200 F CA -2.624 55.408 58.000 0.054 0.000 1.060 200 F CB 1.429 40.431 39.000 0.003 0.000 1.282 200 F HN 0.284 nan 8.300 nan 0.000 0.450 201 P HA 0.215 nan 4.420 nan 0.000 0.271 201 P C 0.768 177.954 177.300 -0.190 0.000 1.233 201 P CA 0.555 63.639 63.100 -0.027 0.000 0.764 201 P CB 1.003 32.669 31.700 -0.057 0.000 0.825 202 G N 2.374 111.020 108.800 -0.258 0.000 2.175 202 G HA2 0.040 4.000 3.960 0.000 0.000 0.244 202 G HA3 0.040 4.000 3.960 0.000 0.000 0.244 202 G C 0.550 175.362 174.900 -0.146 0.000 0.982 202 G CA 0.209 45.136 45.100 -0.290 0.000 0.641 202 G HN 0.986 nan 8.290 nan 0.000 0.527 203 G N -0.885 107.899 108.800 -0.028 0.000 2.681 203 G HA2 0.119 4.079 3.960 0.000 0.000 0.220 203 G HA3 0.119 4.079 3.960 0.000 0.000 0.220 203 G C -0.351 174.565 174.900 0.026 0.000 1.353 203 G CA -0.065 45.055 45.100 0.033 0.000 0.872 203 G HN 1.409 nan 8.290 nan 0.000 0.557 204 I N 0.484 121.075 120.570 0.035 0.000 2.499 204 I HA 0.408 4.578 4.170 0.000 0.000 0.288 204 I C 0.719 176.892 176.117 0.094 0.000 1.048 204 I CA -0.832 60.488 61.300 0.033 0.000 1.062 204 I CB 1.980 39.950 38.000 -0.050 0.000 1.238 204 I HN 0.515 nan 8.210 nan 0.000 0.426 205 R N 6.256 126.863 120.500 0.178 0.000 2.641 205 R HA 0.181 4.521 4.340 0.000 0.000 0.269 205 R C -1.398 174.859 176.300 -0.070 0.000 1.074 205 R CA -1.289 54.828 56.100 0.029 0.000 1.133 205 R CB 0.532 30.834 30.300 0.003 0.000 1.029 205 R HN 0.374 nan 8.270 nan 0.000 0.488 206 P HA -0.206 nan 4.420 nan 0.000 0.220 206 P C 0.657 177.827 177.300 -0.215 0.000 1.148 206 P CA 1.317 64.293 63.100 -0.206 0.000 0.803 206 P CB 0.088 31.663 31.700 -0.207 0.000 0.782 207 E N -0.396 119.590 120.200 -0.356 0.000 2.409 207 E HA -0.134 4.216 4.350 0.000 0.000 0.198 207 E C 0.785 177.127 176.600 -0.429 0.000 1.024 207 E CA 0.808 56.940 56.400 -0.447 0.000 0.861 207 E CB -0.850 28.500 29.700 -0.583 0.000 0.788 207 E HN 0.254 nan 8.360 nan 0.000 0.521 208 F N 1.047 121.045 119.950 0.080 0.000 2.727 208 F HA 0.354 4.881 4.527 0.000 0.000 0.302 208 F C 0.872 176.879 175.800 0.345 0.000 1.097 208 F CA -0.392 57.741 58.000 0.222 0.000 1.330 208 F CB 0.197 39.246 39.000 0.082 0.000 1.084 208 F HN -0.134 nan 8.300 nan 0.000 0.578 209 I N 0.385 121.148 120.570 0.322 0.000 2.330 209 I HA 0.285 4.455 4.170 0.000 0.000 0.286 209 I C 1.340 177.450 176.117 -0.012 0.000 1.025 209 I CA -0.374 61.024 61.300 0.164 0.000 1.197 209 I CB 1.645 39.702 38.000 0.095 0.000 1.358 209 I HN -0.018 nan 8.210 nan 0.000 0.467 210 R N 4.033 124.396 120.500 -0.227 0.000 2.080 210 R HA 0.024 4.364 4.340 0.000 0.000 0.222 210 R C 0.567 176.682 176.300 -0.308 0.000 1.107 210 R CA 1.151 56.882 56.100 -0.615 0.000 0.980 210 R CB 0.398 30.076 30.300 -1.037 0.000 0.879 210 R HN 0.842 nan 8.270 nan 0.000 0.439 211 S N -2.552 113.094 115.700 -0.090 0.000 2.703 211 S HA 0.393 4.863 4.470 0.000 0.000 0.273 211 S C -0.877 173.832 174.600 0.182 0.000 1.178 211 S CA -0.757 57.495 58.200 0.088 0.000 0.838 211 S CB 2.007 65.185 63.200 -0.037 0.000 1.178 211 S HN -0.001 nan 8.310 nan 0.000 0.494 212 T N 0.233 114.866 114.554 0.131 0.000 2.942 212 T HA 0.589 4.939 4.350 0.000 0.000 0.327 212 T C -2.333 172.384 174.700 0.027 0.000 1.360 212 T CA -0.388 61.613 62.100 -0.165 0.000 1.055 212 T CB 0.916 69.339 68.868 -0.742 0.000 1.261 212 T HN 0.519 nan 8.240 nan 0.000 0.485 213 Y N 2.186 122.396 120.300 -0.149 0.000 2.330 213 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 213 Y C 0.588 176.357 175.900 -0.218 0.000 1.036 213 Y CA -1.595 56.361 58.100 -0.240 0.000 1.125 213 Y CB 1.310 39.497 38.460 -0.456 0.000 1.194 213 Y HN 0.629 nan 8.280 nan 0.000 0.469 214 E N 3.618 123.803 120.200 -0.025 0.000 2.109 214 E HA 0.313 4.663 4.350 0.000 0.000 0.278 214 E C -1.750 174.674 176.600 -0.293 0.000 0.954 214 E CA -0.400 55.907 56.400 -0.154 0.000 0.779 214 E CB 0.520 30.311 29.700 0.152 0.000 1.093 214 E HN 0.532 nan 8.360 nan 0.000 0.401 215 Y N 2.353 122.595 120.300 -0.097 0.000 2.387 215 Y HA 0.325 4.875 4.550 0.000 0.000 0.336 215 Y C -0.127 175.874 175.900 0.168 0.000 1.067 215 Y CA -0.542 57.566 58.100 0.013 0.000 1.114 215 Y CB 1.603 40.118 38.460 0.092 0.000 1.208 215 Y HN 0.498 nan 8.280 nan 0.000 0.458 216 H N 2.140 121.275 119.070 0.107 0.000 2.727 216 H HA 0.250 4.806 4.556 0.000 0.000 0.330 216 H C -0.507 174.860 175.328 0.064 0.000 0.986 216 H CA -1.123 54.957 56.048 0.054 0.000 1.251 216 H CB 0.897 30.675 29.762 0.026 0.000 1.493 216 H HN 0.819 nan 8.280 nan 0.000 0.515 217 N N 2.286 121.075 118.700 0.148 0.000 2.725 217 N HA -0.248 4.492 4.740 0.000 0.000 0.249 217 N C 1.008 176.561 175.510 0.072 0.000 1.103 217 N CA 0.368 53.466 53.050 0.080 0.000 0.707 217 N CB -0.736 37.791 38.487 0.065 0.000 1.043 217 N HN 1.094 nan 8.380 nan 0.000 0.553 218 G N -1.375 107.481 108.800 0.093 0.000 2.159 218 G HA2 -0.311 3.649 3.960 0.000 0.000 0.256 218 G HA3 -0.311 3.649 3.960 0.000 0.000 0.256 218 G C -0.357 174.656 174.900 0.188 0.000 0.977 218 G CA 0.480 45.607 45.100 0.045 0.000 0.652 218 G HN 0.425 nan 8.290 nan 0.000 0.531 219 E N -0.043 120.305 120.200 0.247 0.000 2.199 219 E HA 0.535 4.885 4.350 0.000 0.000 0.269 219 E C 0.580 177.250 176.600 0.118 0.000 0.899 219 E CA -0.867 55.644 56.400 0.185 0.000 0.772 219 E CB 1.493 31.236 29.700 0.070 0.000 1.155 219 E HN 0.367 nan 8.360 nan 0.000 0.408 220 I N 2.470 122.998 120.570 -0.070 0.000 2.533 220 I HA -0.052 4.118 4.170 0.000 0.000 0.284 220 I C 1.515 177.450 176.117 -0.304 0.000 1.109 220 I CA 0.019 61.076 61.300 -0.405 0.000 1.412 220 I CB 0.416 38.069 38.000 -0.578 0.000 1.396 220 I HN 0.349 nan 8.210 nan 0.000 0.543 221 V N 2.778 122.476 119.914 -0.360 0.000 3.604 221 V HA 0.416 4.536 4.120 0.000 0.000 0.277 221 V C 0.450 176.362 176.094 -0.303 0.000 1.399 221 V CA -0.094 62.003 62.300 -0.339 0.000 1.034 221 V CB 0.075 31.580 31.823 -0.528 0.000 0.824 221 V HN 0.878 nan 8.190 nan 0.000 0.439 222 R N -0.294 120.023 120.500 -0.306 0.000 2.664 222 R HA 0.648 4.988 4.340 0.000 0.000 0.260 222 R C -2.273 173.870 176.300 -0.261 0.000 1.062 222 R CA -0.688 55.224 56.100 -0.313 0.000 0.902 222 R CB 2.033 32.120 30.300 -0.355 0.000 1.258 222 R HN 0.291 nan 8.270 nan 0.000 0.465 223 I N 2.810 123.205 120.570 -0.291 0.000 2.389 223 I HA 0.400 4.570 4.170 0.000 0.000 0.288 223 I C -1.034 174.950 176.117 -0.221 0.000 0.999 223 I CA -0.481 60.756 61.300 -0.104 0.000 1.129 223 I CB 1.453 39.424 38.000 -0.047 0.000 1.288 223 I HN 0.471 nan 8.210 nan 0.000 0.444 224 W N 7.005 128.301 121.300 -0.008 0.000 2.478 224 W HA 0.549 5.209 4.660 0.000 0.000 0.318 224 W C -0.483 176.063 176.519 0.045 0.000 1.062 224 W CA -0.550 56.813 57.345 0.030 0.000 1.210 224 W CB 1.212 30.722 29.460 0.083 0.000 1.325 224 W HN 0.089 nan 8.180 nan 0.000 0.496 225 I N 3.624 124.267 120.570 0.121 0.000 2.377 225 I HA 0.123 4.293 4.170 0.000 0.000 0.293 225 I C -0.193 175.939 176.117 0.026 0.000 0.987 225 I CA -1.132 60.111 61.300 -0.095 0.000 1.185 225 I CB 1.312 38.951 38.000 -0.602 0.000 1.341 225 I HN 0.391 nan 8.210 nan 0.000 0.455 226 N N 8.543 127.095 118.700 -0.247 0.000 2.469 226 N HA 0.296 5.036 4.740 0.000 0.000 0.239 226 N C -1.997 173.519 175.510 0.009 0.000 1.053 226 N CA -2.065 50.727 53.050 -0.430 0.000 0.937 226 N CB 1.421 39.289 38.487 -1.033 0.000 1.163 226 N HN 0.208 nan 8.380 nan 0.000 0.509 227 P HA -0.017 nan 4.420 nan 0.000 0.222 227 P C 0.068 177.479 177.300 0.184 0.000 1.147 227 P CA 0.916 64.182 63.100 0.277 0.000 0.790 227 P CB 0.309 32.212 31.700 0.339 0.000 0.780 228 N N -1.059 117.723 118.700 0.137 0.000 2.314 228 N HA 0.019 4.759 4.740 0.000 0.000 0.200 228 N C 0.161 175.679 175.510 0.013 0.000 1.135 228 N CA -0.151 52.939 53.050 0.066 0.000 0.835 228 N CB -0.473 38.054 38.487 0.067 0.000 0.989 228 N HN 0.159 nan 8.380 nan 0.000 0.478 229 F N 1.655 121.551 119.950 -0.091 0.000 2.607 229 F HA -0.040 4.487 4.527 0.000 0.000 0.374 229 F C 1.690 177.451 175.800 -0.066 0.000 1.104 229 F CA -0.726 57.216 58.000 -0.097 0.000 1.296 229 F CB 0.607 39.575 39.000 -0.052 0.000 1.085 229 F HN -0.127 nan 8.300 nan 0.000 0.584 230 I N 3.936 123.962 120.570 -0.906 0.000 2.290 230 I HA -0.310 3.860 4.170 0.000 0.000 0.253 230 I C 0.825 176.611 176.117 -0.551 0.000 1.112 230 I CA 1.599 62.489 61.300 -0.683 0.000 1.377 230 I CB -0.946 36.702 38.000 -0.588 0.000 1.060 230 I HN 0.709 nan 8.210 nan 0.000 0.428 231 N N -0.366 117.888 118.700 -0.743 0.000 2.804 231 N HA 0.237 4.977 4.740 0.000 0.000 0.251 231 N C -2.070 173.481 175.510 0.068 0.000 1.250 231 N CA -1.280 51.637 53.050 -0.220 0.000 0.820 231 N CB 1.056 39.468 38.487 -0.125 0.000 1.156 231 N HN -0.100 nan 8.380 nan 0.000 0.512 232 P HA -0.129 nan 4.420 nan 0.000 0.225 232 P C 1.120 178.498 177.300 0.130 0.000 1.148 232 P CA 0.921 64.108 63.100 0.145 0.000 0.779 232 P CB 0.137 31.890 31.700 0.087 0.000 0.780 233 S N -1.259 114.492 115.700 0.085 0.000 2.481 233 S HA -0.084 4.386 4.470 0.000 0.000 0.231 233 S C 1.675 176.322 174.600 0.078 0.000 0.996 233 S CA 1.408 59.648 58.200 0.067 0.000 0.942 233 S CB -1.744 61.478 63.200 0.036 0.000 0.768 233 S HN 0.317 nan 8.310 nan 0.000 0.520 234 T N -0.365 114.253 114.554 0.108 0.000 3.107 234 T HA 0.335 4.685 4.350 0.000 0.000 0.249 234 T C 1.552 176.303 174.700 0.085 0.000 1.096 234 T CA -0.124 62.025 62.100 0.083 0.000 1.012 234 T CB -0.631 68.275 68.868 0.065 0.000 0.977 234 T HN 0.354 nan 8.240 nan 0.000 0.527 235 L N 1.069 122.370 121.223 0.130 0.000 2.129 235 L HA -0.119 4.221 4.340 0.000 0.000 0.212 235 L C 2.272 179.205 176.870 0.106 0.000 1.087 235 L CA 1.604 56.517 54.840 0.122 0.000 0.757 235 L CB -0.841 41.345 42.059 0.212 0.000 0.896 235 L HN 0.373 nan 8.230 nan 0.000 0.434 236 N N -0.472 118.295 118.700 0.111 0.000 2.512 236 N HA -0.130 4.610 4.740 0.000 0.000 0.183 236 N C 0.865 176.417 175.510 0.070 0.000 1.073 236 N CA 0.447 53.557 53.050 0.100 0.000 0.911 236 N CB 0.084 38.626 38.487 0.091 0.000 0.964 236 N HN 0.291 nan 8.380 nan 0.000 0.447 237 D N 0.036 120.470 120.400 0.056 0.000 2.355 237 D HA 0.002 4.642 4.640 0.000 0.000 0.218 237 D C -0.010 176.325 176.300 0.058 0.000 1.004 237 D CA 0.245 54.275 54.000 0.050 0.000 0.880 237 D CB 0.147 40.967 40.800 0.034 0.000 0.911 237 D HN -0.017 nan 8.370 nan 0.000 0.528 238 V N 2.227 122.169 119.914 0.046 0.000 2.493 238 V HA 0.024 4.144 4.120 0.000 0.000 0.292 238 V C 0.897 177.037 176.094 0.076 0.000 1.016 238 V CA -0.112 62.217 62.300 0.047 0.000 1.097 238 V CB 0.527 32.353 31.823 0.004 0.000 0.947 238 V HN 0.133 nan 8.190 nan 0.000 0.479 239 S N 3.851 119.618 115.700 0.112 0.000 2.687 239 S HA 0.970 5.440 4.470 0.000 0.000 0.283 239 S C 0.082 174.793 174.600 0.184 0.000 1.170 239 S CA -0.045 58.233 58.200 0.129 0.000 1.008 239 S CB 2.097 65.381 63.200 0.141 0.000 1.026 239 S HN 1.408 nan 8.310 nan 0.000 0.541 240 G N -0.004 108.856 108.800 0.099 0.000 2.328 240 G HA2 0.512 4.472 3.960 0.000 0.000 0.295 240 G HA3 0.512 4.472 3.960 0.000 0.000 0.295 240 G C -3.435 171.435 174.900 -0.050 0.000 1.413 240 G CA -0.957 44.140 45.100 -0.005 0.000 0.817 240 G HN 0.660 nan 8.290 nan 0.000 0.546 241 P HA 0.357 nan 4.420 nan 0.000 0.271 241 P C 0.306 177.566 177.300 -0.067 0.000 1.244 241 P CA -0.242 62.808 63.100 -0.083 0.000 0.793 241 P CB 0.474 32.104 31.700 -0.117 0.000 0.984 242 S N 0.296 115.968 115.700 -0.046 0.000 2.586 242 S HA 0.280 4.750 4.470 0.000 0.000 0.274 242 S C 0.425 174.997 174.600 -0.047 0.000 1.281 242 S CA -0.443 57.736 58.200 -0.035 0.000 1.035 242 S CB 0.309 63.498 63.200 -0.018 0.000 0.962 242 S HN 0.550 nan 8.310 nan 0.000 0.512 243 N N -0.411 118.264 118.700 -0.041 0.000 2.776 243 N HA -0.155 4.585 4.740 0.000 0.000 0.249 243 N C -1.146 174.322 175.510 -0.069 0.000 1.111 243 N CA 0.553 53.576 53.050 -0.045 0.000 0.711 243 N CB -1.672 36.794 38.487 -0.036 0.000 1.065 243 N HN 0.772 nan 8.380 nan 0.000 0.556 244 I N 0.330 120.846 120.570 -0.091 0.000 2.392 244 I HA 0.179 4.349 4.170 0.000 0.000 0.295 244 I C 0.708 176.745 176.117 -0.133 0.000 0.985 244 I CA -0.603 60.620 61.300 -0.129 0.000 1.221 244 I CB 1.534 39.428 38.000 -0.176 0.000 1.366 244 I HN 0.168 nan 8.210 nan 0.000 0.467 245 S N 6.330 121.941 115.700 -0.150 0.000 2.673 245 S HA -0.045 4.425 4.470 0.000 0.000 0.308 245 S C -0.176 174.290 174.600 -0.223 0.000 1.246 245 S CA 0.205 58.306 58.200 -0.166 0.000 1.077 245 S CB -0.102 62.983 63.200 -0.191 0.000 0.814 245 S HN 0.532 nan 8.310 nan 0.000 0.503 246 K N 4.772 125.065 120.400 -0.180 0.000 2.358 246 K HA 0.589 4.909 4.320 0.000 0.000 0.260 246 K C -1.516 174.949 176.600 -0.226 0.000 0.956 246 K CA -0.746 55.414 56.287 -0.212 0.000 0.834 246 K CB 1.166 33.598 32.500 -0.113 0.000 1.102 246 K HN 0.466 nan 8.250 nan 0.000 0.431 247 V N 5.175 124.843 119.914 -0.410 0.000 2.604 247 V HA 0.437 4.557 4.120 0.000 0.000 0.305 247 V C -0.808 175.161 176.094 -0.209 0.000 1.043 247 V CA -0.836 61.264 62.300 -0.333 0.000 0.888 247 V CB 1.392 32.727 31.823 -0.813 0.000 0.995 247 V HN 0.628 nan 8.190 nan 0.000 0.429 248 F N 3.102 123.120 119.950 0.112 0.000 2.404 248 F HA 0.326 4.853 4.527 0.000 0.000 0.358 248 F C 0.222 176.262 175.800 0.399 0.000 1.120 248 F CA -0.064 58.091 58.000 0.259 0.000 1.144 248 F CB 0.665 39.785 39.000 0.199 0.000 1.133 248 F HN 0.614 nan 8.300 nan 0.000 0.495 249 W N 5.825 127.383 121.300 0.429 0.000 2.150 249 W HA 0.351 5.011 4.660 0.000 0.000 0.341 249 W C -0.421 176.344 176.519 0.409 0.000 1.276 249 W CA 0.154 57.768 57.345 0.449 0.000 1.238 249 W CB 0.345 30.144 29.460 0.565 0.000 1.128 249 W HN 0.639 nan 8.180 nan 0.000 0.581 250 H N 0.592 119.218 119.070 -0.740 0.000 3.037 250 H HA 0.387 4.943 4.556 0.000 0.000 0.355 250 H C -1.029 173.294 175.328 -1.674 0.000 1.263 250 H CA -1.269 54.188 56.048 -0.984 0.000 1.129 250 H CB 0.675 30.254 29.762 -0.306 0.000 1.861 250 H HN 0.482 nan 8.280 nan 0.000 0.546 251 E N 0.812 120.390 120.200 -1.038 0.000 2.568 251 E HA -0.098 4.252 4.350 0.000 0.000 0.262 251 E C -0.316 176.176 176.600 -0.179 0.000 0.961 251 E CA 0.858 56.975 56.400 -0.472 0.000 0.945 251 E CB -0.024 29.616 29.700 -0.100 0.000 0.924 251 E HN 0.827 nan 8.360 nan 0.000 0.467 252 N N 1.262 119.939 118.700 -0.039 0.000 2.725 252 N HA -0.240 4.500 4.740 0.000 0.000 0.249 252 N C -0.322 175.177 175.510 -0.017 0.000 1.103 252 N CA 0.114 53.175 53.050 0.019 0.000 0.707 252 N CB -0.958 37.550 38.487 0.035 0.000 1.043 252 N HN 0.491 nan 8.380 nan 0.000 0.553 253 H N 1.145 120.051 119.070 -0.273 0.000 3.001 253 H HA 0.041 4.597 4.556 0.000 0.000 0.334 253 H C 1.530 176.863 175.328 0.008 0.000 1.034 253 H CA 1.466 57.325 56.048 -0.315 0.000 1.420 253 H CB 0.898 30.468 29.762 -0.320 0.000 1.405 253 H HN 0.383 nan 8.280 nan 0.000 0.593 254 S N 2.910 118.604 115.700 -0.010 0.000 2.419 254 S HA -0.165 4.305 4.470 0.000 0.000 0.235 254 S C 1.127 175.909 174.600 0.304 0.000 1.019 254 S CA 1.605 59.889 58.200 0.140 0.000 0.982 254 S CB 0.045 63.282 63.200 0.063 0.000 0.789 254 S HN 0.751 nan 8.310 nan 0.000 0.490 255 E N 0.363 120.919 120.200 0.594 0.000 2.501 255 E HA 0.288 4.638 4.350 0.000 0.000 0.200 255 E C 1.156 178.082 176.600 0.542 0.000 1.016 255 E CA 0.081 56.782 56.400 0.502 0.000 0.921 255 E CB 0.422 30.399 29.700 0.462 0.000 1.034 255 E HN 0.626 nan 8.360 nan 0.000 0.468 256 G N 0.352 109.362 108.800 0.350 0.000 3.314 256 G HA2 -0.033 3.927 3.960 0.000 0.000 0.238 256 G HA3 -0.033 3.927 3.960 0.000 0.000 0.238 256 G C 0.599 175.442 174.900 -0.094 0.000 1.184 256 G CA -0.176 44.856 45.100 -0.113 0.000 0.806 256 G HN 0.089 nan 8.290 nan 0.000 0.536 257 N N -0.013 118.719 118.700 0.054 0.000 2.197 257 N HA 0.095 4.835 4.740 0.000 0.000 0.228 257 N C 0.255 175.810 175.510 0.076 0.000 1.212 257 N CA -0.529 52.539 53.050 0.029 0.000 0.883 257 N CB 0.562 39.078 38.487 0.050 0.000 1.107 257 N HN 0.076 nan 8.380 nan 0.000 0.519 271 N N 5.242 123.662 118.700 -0.466 0.000 2.527 271 N HA 0.160 4.900 4.740 0.000 0.000 0.236 271 N C 0.590 175.647 175.510 -0.756 0.000 0.999 271 N CA -0.039 52.759 53.050 -0.420 0.000 0.935 271 N CB 1.253 39.683 38.487 -0.094 0.000 1.132 271 N HN 0.890 nan 8.380 nan 0.000 0.511 272 Q N 1.230 120.546 119.800 -0.806 0.000 2.364 272 Q HA -0.099 4.241 4.340 0.000 0.000 0.209 272 Q C -0.615 175.344 176.000 -0.069 0.000 0.977 272 Q CA 1.182 56.699 55.803 -0.477 0.000 0.885 272 Q CB 0.161 28.847 28.738 -0.086 0.000 0.941 272 Q HN 0.377 nan 8.270 nan 0.000 0.464 273 D N -0.242 120.140 120.400 -0.030 0.000 2.363 273 D HA 0.068 4.708 4.640 0.000 0.000 0.214 273 D C 0.794 177.162 176.300 0.114 0.000 1.093 273 D CA -0.243 53.799 54.000 0.070 0.000 0.837 273 D CB -0.150 40.699 40.800 0.082 0.000 0.948 273 D HN 0.163 nan 8.370 nan 0.000 0.507 274 F N 1.745 121.684 119.950 -0.017 0.000 2.126 274 F HA -0.161 4.366 4.527 0.000 0.000 0.299 274 F C 0.968 176.845 175.800 0.129 0.000 1.096 274 F CA 1.157 59.182 58.000 0.041 0.000 1.255 274 F CB 0.264 39.276 39.000 0.021 0.000 0.997 274 F HN -0.185 nan 8.300 nan 0.000 0.479 278 A N 5.343 127.646 122.820 -0.862 0.000 1.896 278 A HA -0.090 4.230 4.320 0.000 0.000 0.220 278 A C -1.049 176.066 177.584 -0.781 0.000 1.206 278 A CA 2.462 53.998 52.037 -0.835 0.000 0.647 278 A CB -1.868 16.599 19.000 -0.887 0.000 0.828 278 A HN 0.610 nan 8.150 nan 0.000 0.455 279 P HA -0.050 nan 4.420 nan 0.000 0.228 279 P C 0.258 177.298 177.300 -0.433 0.000 1.151 279 P CA 0.900 63.520 63.100 -0.800 0.000 0.770 279 P CB -0.189 30.992 31.700 -0.865 0.000 0.786 280 N N -0.636 117.788 118.700 -0.460 0.000 2.370 280 N HA 0.172 4.912 4.740 0.000 0.000 0.198 280 N C 0.964 176.063 175.510 -0.685 0.000 1.156 280 N CA 0.423 53.254 53.050 -0.365 0.000 0.839 280 N CB 0.268 38.511 38.487 -0.406 0.000 0.989 280 N HN 0.152 nan 8.380 nan 0.000 0.468 281 G N -0.435 107.791 108.800 -0.956 0.000 2.561 281 G HA2 0.554 4.514 3.960 0.000 0.000 0.310 281 G HA3 0.554 4.514 3.960 0.000 0.000 0.310 281 G C -1.709 172.431 174.900 -1.266 0.000 1.292 281 G CA -0.638 43.468 45.100 -1.656 0.000 0.811 281 G HN 0.151 nan 8.290 nan 0.000 0.482 282 E N -1.858 117.457 120.200 -1.475 0.000 2.421 282 E HA 0.290 4.640 4.350 0.000 0.000 0.278 282 E C -1.627 174.586 176.600 -0.645 0.000 1.141 282 E CA -0.985 54.969 56.400 -0.744 0.000 0.880 282 E CB 0.821 30.345 29.700 -0.294 0.000 1.381 282 E HN 0.442 nan 8.360 nan 0.000 0.436 283 I N 2.514 122.955 120.570 -0.215 0.000 2.308 283 I HA 0.177 4.347 4.170 0.000 0.000 0.293 283 I C -1.426 174.623 176.117 -0.114 0.000 1.078 283 I CA -1.865 59.373 61.300 -0.103 0.000 1.292 283 I CB 0.840 38.859 38.000 0.032 0.000 1.423 283 I HN 0.453 nan 8.210 nan 0.000 0.493 284 P HA -0.076 nan 4.420 nan 0.000 0.219 284 P C -0.458 176.803 177.300 -0.064 0.000 1.150 284 P CA 1.277 64.309 63.100 -0.113 0.000 0.814 284 P CB 0.069 31.687 31.700 -0.137 0.000 0.787 285 N N -2.720 115.954 118.700 -0.044 0.000 3.395 285 N HA 0.112 4.852 4.740 0.000 0.000 0.293 285 N C -0.739 174.765 175.510 -0.009 0.000 1.489 285 N CA -0.720 52.316 53.050 -0.023 0.000 0.871 285 N CB -0.606 37.867 38.487 -0.024 0.000 1.649 285 N HN -0.380 nan 8.380 nan 0.000 0.501 286 N N -0.891 117.809 118.700 -0.001 0.000 2.338 286 N HA 0.233 4.973 4.740 0.000 0.000 0.251 286 N C -1.005 174.511 175.510 0.009 0.000 1.199 286 N CA -0.306 52.748 53.050 0.007 0.000 0.879 286 N CB -0.335 38.160 38.487 0.013 0.000 1.159 286 N HN 0.415 nan 8.380 nan 0.000 0.514 287 N N 0.705 119.408 118.700 0.005 0.000 2.444 287 N HA 0.151 4.891 4.740 0.000 0.000 0.255 287 N C 0.422 175.941 175.510 0.015 0.000 1.255 287 N CA -0.056 52.999 53.050 0.009 0.000 0.933 287 N CB 1.174 39.665 38.487 0.005 0.000 1.143 287 N HN 0.122 nan 8.380 nan 0.000 0.453 288 L N 1.091 122.326 121.223 0.020 0.000 2.453 288 L HA 0.054 4.394 4.340 0.000 0.000 0.272 288 L C 0.767 177.655 176.870 0.030 0.000 1.182 288 L CA -0.433 54.423 54.840 0.027 0.000 0.858 288 L CB 0.269 42.347 42.059 0.032 0.000 1.120 288 L HN 0.295 nan 8.230 nan 0.000 0.474 289 L N 4.749 125.993 121.223 0.036 0.000 2.648 289 L HA 0.136 4.476 4.340 0.000 0.000 0.238 289 L C 0.647 177.552 176.870 0.057 0.000 1.316 289 L CA 0.310 55.184 54.840 0.056 0.000 1.241 289 L CB -0.879 41.221 42.059 0.069 0.000 1.499 289 L HN 0.694 nan 8.230 nan 0.000 0.411 290 N N -1.333 117.391 118.700 0.042 0.000 2.200 290 N HA 0.085 4.825 4.740 0.000 0.000 0.224 290 N C -0.223 175.296 175.510 0.016 0.000 1.179 290 N CA -0.389 52.680 53.050 0.032 0.000 0.877 290 N CB -0.115 38.392 38.487 0.033 0.000 1.072 290 N HN 0.405 nan 8.380 nan 0.000 0.519 291 N N -0.242 118.467 118.700 0.016 0.000 2.813 291 N HA 0.271 5.011 4.740 0.000 0.000 0.320 291 N C -0.152 175.352 175.510 -0.010 0.000 1.315 291 N CA -0.833 52.219 53.050 0.003 0.000 0.871 291 N CB -0.022 38.472 38.487 0.011 0.000 1.241 291 N HN -0.109 nan 8.380 nan 0.000 0.602 292 N N -1.609 117.082 118.700 -0.016 0.000 2.461 292 N HA 0.021 4.761 4.740 0.000 0.000 0.188 292 N C -0.195 175.336 175.510 0.035 0.000 1.134 292 N CA 0.051 53.080 53.050 -0.035 0.000 0.878 292 N CB 0.109 38.569 38.487 -0.044 0.000 0.972 292 N HN 0.631 nan 8.380 nan 0.000 0.456 293 S N -0.050 115.694 115.700 0.074 0.000 2.758 293 S HA 0.366 4.836 4.470 0.000 0.000 0.292 293 S C 0.476 175.181 174.600 0.175 0.000 1.131 293 S CA -0.830 57.441 58.200 0.119 0.000 0.997 293 S CB 0.924 64.153 63.200 0.048 0.000 1.111 293 S HN 0.111 nan 8.310 nan 0.000 0.552 294 L N -1.226 120.044 121.223 0.080 0.000 2.741 294 L HA 0.542 4.882 4.340 0.000 0.000 0.237 294 L C 0.255 177.123 176.870 -0.003 0.000 1.178 294 L CA -0.283 54.571 54.840 0.023 0.000 0.973 294 L CB -1.851 40.036 42.059 -0.286 0.000 1.255 294 L HN 0.874 nan 8.230 nan 0.000 0.498 295 N N -1.155 117.547 118.700 0.003 0.000 2.747 295 N HA -0.143 4.597 4.740 0.000 0.000 0.249 295 N C -0.637 174.839 175.510 -0.055 0.000 1.107 295 N CA 0.419 53.460 53.050 -0.015 0.000 0.707 295 N CB -0.811 37.678 38.487 0.004 0.000 1.054 295 N HN 0.282 nan 8.380 nan 0.000 0.555 296 V N 1.536 121.402 119.914 -0.080 0.000 2.487 296 V HA 0.411 4.531 4.120 0.000 0.000 0.298 296 V C 0.617 176.665 176.094 -0.078 0.000 1.028 296 V CA -0.671 61.566 62.300 -0.105 0.000 0.860 296 V CB 1.841 33.566 31.823 -0.165 0.000 0.991 296 V HN 0.114 nan 8.190 nan 0.000 0.427 297 I N 4.841 125.370 120.570 -0.068 0.000 2.683 297 I HA 0.056 4.226 4.170 0.000 0.000 0.286 297 I C 0.866 176.950 176.117 -0.055 0.000 1.175 297 I CA 0.256 61.524 61.300 -0.053 0.000 1.429 297 I CB 0.336 38.306 38.000 -0.049 0.000 1.371 297 I HN 0.616 nan 8.210 nan 0.000 0.569 298 Q N 0.000 119.775 119.800 -0.042 0.000 2.315 298 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 298 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 298 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481