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_A 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 0.694 116.085 115.700 -0.514 0.000 2.593 34 S HA 0.042 4.512 4.470 0.000 0.000 0.303 34 S C -2.410 171.767 174.600 -0.704 0.000 1.267 34 S CA -0.369 57.322 58.200 -0.847 0.000 1.047 34 S CB -0.046 62.925 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 62.103 63.100 -0.532 0.000 0.794 35 P CB 0.621 31.908 31.700 -0.689 0.000 0.955 36 K N 1.033 121.323 120.400 -0.183 0.000 2.057 36 K HA -0.035 4.285 4.320 0.000 0.000 0.206 36 K C 0.561 177.135 176.600 -0.044 0.000 1.050 36 K CA 1.607 57.833 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 -1.036 119.357 120.400 -0.011 0.000 2.585 37 D HA 0.041 4.681 4.640 0.000 0.000 0.254 37 D C 0.126 176.524 176.300 0.163 0.000 1.067 37 D CA -0.820 53.211 54.000 0.051 0.000 1.090 37 D CB -0.057 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 -1.225 117.573 118.700 0.163 0.000 2.313 38 N HA -0.012 4.728 4.740 0.000 0.000 0.207 38 N C 0.467 176.050 175.510 0.121 0.000 1.141 38 N CA -0.065 53.104 53.050 0.197 0.000 0.830 38 N CB -0.394 38.126 38.487 0.055 0.000 1.008 38 N HN 0.366 nan 8.380 nan 0.000 0.481 39 T N 0.465 115.119 114.554 0.166 0.000 2.737 39 T HA -0.153 4.197 4.350 0.000 0.000 0.269 39 T C 1.383 176.147 174.700 0.106 0.000 1.040 39 T CA 1.682 63.840 62.100 0.096 0.000 1.142 39 T CB -0.379 68.534 68.868 0.075 0.000 0.861 39 T HN 0.660 nan 8.240 nan 0.000 0.456 40 W N 2.998 124.262 121.300 -0.060 0.000 2.364 40 W HA 0.002 4.662 4.660 0.000 0.000 0.281 40 W C 1.323 177.813 176.519 -0.049 0.000 1.219 40 W CA 0.723 58.025 57.345 -0.073 0.000 1.220 40 W CB -1.072 28.344 29.460 -0.073 0.000 1.127 40 W HN 0.433 nan 8.180 nan 0.000 0.556 41 I N -1.482 118.728 120.570 -0.600 0.000 3.936 41 I HA 0.273 4.443 4.170 0.000 0.000 0.330 41 I C 1.734 177.687 176.117 -0.274 0.000 1.509 41 I CA -0.316 60.648 61.300 -0.560 0.000 1.126 41 I CB -0.283 37.173 38.000 -0.908 0.000 1.115 41 I HN -0.104 nan 8.210 nan 0.000 0.424 42 Q N 1.734 121.439 119.800 -0.160 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 -0.062 0.000 0.970 42 Q CA 1.405 57.153 55.803 -0.092 0.000 0.888 42 Q CB 0.182 28.886 28.738 -0.057 0.000 0.951 42 Q HN 0.782 nan 8.270 nan 0.000 0.469 43 A N 0.528 123.291 122.820 -0.095 0.000 2.208 43 A HA 0.307 4.627 4.320 0.000 0.000 0.209 43 A C 0.962 178.585 177.584 0.064 0.000 1.161 43 A CA 0.322 52.302 52.037 -0.096 0.000 0.782 43 A CB -0.164 18.682 19.000 -0.256 0.000 0.816 43 A HN 0.312 nan 8.150 nan 0.000 0.477 44 A N 0.064 122.870 122.820 -0.024 0.000 2.598 44 A HA 0.211 4.531 4.320 0.000 0.000 0.239 44 A C 1.446 178.987 177.584 -0.072 0.000 1.032 44 A CA 0.842 52.824 52.037 -0.092 0.000 0.760 44 A CB 0.009 18.874 19.000 -0.225 0.000 0.946 44 A HN 0.449 nan 8.150 nan 0.000 0.512 45 S N 1.703 117.349 115.700 -0.090 0.000 2.388 45 S HA 0.076 4.546 4.470 0.000 0.000 0.223 45 S C 0.864 175.373 174.600 -0.152 0.000 1.034 45 S CA 0.393 58.546 58.200 -0.078 0.000 0.963 45 S CB -0.335 62.835 63.200 -0.051 0.000 0.827 45 S HN 0.608 nan 8.310 nan 0.000 0.481 46 L N 3.502 124.547 121.223 -0.297 0.000 2.384 46 L HA 0.159 4.499 4.340 0.000 0.000 0.258 46 L C 1.710 178.129 176.870 -0.751 0.000 1.266 46 L CA -0.098 54.384 54.840 -0.595 0.000 1.162 46 L CB -0.057 41.477 42.059 -0.875 0.000 1.375 46 L HN 0.431 nan 8.230 nan 0.000 0.420 47 T N -2.616 111.712 114.554 -0.377 0.000 2.849 47 T HA -0.206 4.144 4.350 0.000 0.000 0.270 47 T C 1.559 176.160 174.700 -0.165 0.000 1.066 47 T CA 0.819 62.792 62.100 -0.211 0.000 1.130 47 T CB -0.254 68.584 68.868 -0.049 0.000 0.864 47 T HN 0.748 nan 8.240 nan 0.000 0.481 48 W N 1.269 122.551 121.300 -0.031 0.000 2.468 48 W HA 0.292 4.952 4.660 -0.000 0.000 0.262 48 W C 0.733 177.228 176.519 -0.039 0.000 1.241 48 W CA -0.629 56.699 57.345 -0.029 0.000 1.232 48 W CB -1.069 28.376 29.460 -0.025 0.000 1.124 48 W HN 0.239 nan 8.180 nan 0.000 0.597 54 S N 1.921 117.768 115.700 0.245 0.000 2.368 54 S HA 0.010 4.480 4.470 0.000 0.000 0.224 54 S C 1.717 176.449 174.600 0.220 0.000 1.029 54 S CA 1.606 59.925 58.200 0.200 0.000 0.988 54 S CB -0.487 62.777 63.200 0.106 0.000 0.838 54 S HN 0.516 nan 8.310 nan 0.000 0.462 55 L N 1.702 123.031 121.223 0.177 0.000 2.046 55 L HA -0.005 4.335 4.340 0.000 0.000 0.208 55 L C 2.018 178.998 176.870 0.182 0.000 1.077 55 L CA 1.539 56.469 54.840 0.150 0.000 0.747 55 L CB -0.847 41.283 42.059 0.118 0.000 0.896 55 L HN 0.296 nan 8.230 nan 0.000 0.432 56 L N -1.314 120.051 121.223 0.237 0.000 2.046 56 L HA -0.226 4.114 4.340 0.000 0.000 0.208 56 L C 2.429 179.513 176.870 0.356 0.000 1.077 56 L CA 1.953 56.953 54.840 0.266 0.000 0.747 56 L CB -1.030 41.167 42.059 0.230 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 0.339 0.000 2.224 57 Y HA -0.268 4.282 4.550 0.000 0.000 0.289 57 Y C 2.505 178.434 175.900 0.049 0.000 1.146 57 Y CA 1.938 60.119 58.100 0.135 0.000 1.182 57 Y CB -0.041 38.355 38.460 -0.108 0.000 0.983 57 Y HN 0.334 nan 8.280 nan 0.000 0.524 58 Q N -0.433 119.448 119.800 0.135 0.000 2.016 58 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 58 Q C 2.320 178.301 176.000 -0.032 0.000 0.978 58 Q CA 1.266 57.089 55.803 0.034 0.000 0.833 58 Q CB -0.851 27.939 28.738 0.086 0.000 0.895 58 Q HN 0.447 nan 8.270 nan 0.000 0.427 59 L N 0.942 122.181 121.223 0.028 0.000 2.043 59 L HA -0.194 4.146 4.340 0.000 0.000 0.212 59 L C 2.200 179.064 176.870 -0.009 0.000 1.075 59 L CA 1.605 56.460 54.840 0.024 0.000 0.752 59 L CB -0.740 41.360 42.059 0.069 0.000 0.891 59 L HN 0.178 nan 8.230 nan 0.000 0.432 60 I N -2.168 118.396 120.570 -0.011 0.000 2.277 60 I HA -0.229 3.941 4.170 0.000 0.000 0.243 60 I C 2.363 178.384 176.117 -0.159 0.000 1.094 60 I CA 0.996 62.285 61.300 -0.018 0.000 1.393 60 I CB -0.356 37.687 38.000 0.073 0.000 1.078 60 I HN 0.099 nan 8.210 nan 0.000 0.417 61 S N 0.335 115.836 115.700 -0.332 0.000 2.400 61 S HA -0.193 4.277 4.470 0.000 0.000 0.232 61 S C 2.082 176.561 174.600 -0.202 0.000 1.025 61 S CA 2.051 60.031 58.200 -0.368 0.000 0.993 61 S CB -0.485 62.372 63.200 -0.573 0.000 0.808 61 S HN 0.653 nan 8.310 nan 0.000 0.478 62 T N -0.403 114.062 114.554 -0.149 0.000 3.072 62 T HA 0.069 4.419 4.350 0.000 0.000 0.266 62 T C 1.342 175.973 174.700 -0.116 0.000 1.127 62 T CA 0.542 62.580 62.100 -0.104 0.000 1.107 62 T CB -0.096 68.733 68.868 -0.065 0.000 0.910 62 T HN 0.088 nan 8.240 nan 0.000 0.513 63 R N 0.688 121.094 120.500 -0.158 0.000 2.466 63 R HA 0.443 4.783 4.340 0.000 0.000 0.279 63 R C -0.171 176.021 176.300 -0.180 0.000 0.976 63 R CA -0.101 55.865 56.100 -0.222 0.000 1.081 63 R CB -0.056 29.976 30.300 -0.447 0.000 1.215 63 R HN 0.520 nan 8.270 nan 0.000 0.546 64 I N 2.498 122.985 120.570 -0.138 0.000 2.420 64 I HA 0.276 4.446 4.170 0.000 0.000 0.282 64 I C -2.267 173.731 176.117 -0.199 0.000 1.019 64 I CA -2.243 58.989 61.300 -0.114 0.000 1.130 64 I CB 1.865 39.837 38.000 -0.047 0.000 1.262 64 I HN -0.327 nan 8.210 nan 0.000 0.454 65 P HA 0.107 nan 4.420 nan 0.000 0.266 65 P C 0.736 177.692 177.300 -0.573 0.000 1.195 65 P CA 0.105 62.876 63.100 -0.548 0.000 0.768 65 P CB 0.736 31.713 31.700 -1.205 0.000 0.838 66 S N 1.731 117.241 115.700 -0.317 0.000 2.420 66 S HA -0.189 4.281 4.470 0.000 0.000 0.237 66 S C 1.399 175.892 174.600 -0.177 0.000 1.023 66 S CA 1.539 59.636 58.200 -0.172 0.000 0.991 66 S CB -0.966 62.213 63.200 -0.035 0.000 0.792 66 S HN 0.670 nan 8.310 nan 0.000 0.488 67 F N 1.152 121.023 119.950 -0.132 0.000 2.407 67 F HA 0.379 4.906 4.527 0.000 0.000 0.299 67 F C 2.137 177.661 175.800 -0.460 0.000 1.097 67 F CA 0.181 58.031 58.000 -0.251 0.000 1.422 67 F CB -0.828 38.025 39.000 -0.245 0.000 1.067 67 F HN 0.133 nan 8.300 nan 0.000 0.539 68 A N -0.512 121.889 122.820 -0.698 0.000 1.898 68 A HA 0.089 4.409 4.320 0.000 0.000 0.214 68 A C 1.530 179.113 177.584 -0.002 0.000 1.183 68 A CA 1.116 52.966 52.037 -0.312 0.000 0.622 68 A CB -0.678 18.216 19.000 -0.176 0.000 0.824 68 A HN 0.294 nan 8.150 nan 0.000 0.444 69 S N -0.375 115.258 115.700 -0.112 0.000 2.130 69 S HA 0.459 4.929 4.470 0.000 0.000 0.165 69 S C -2.097 172.424 174.600 -0.132 0.000 1.677 69 S CA -1.356 56.756 58.200 -0.146 0.000 1.227 69 S CB 0.562 63.610 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 0.313 177.578 177.300 -0.059 0.000 1.157 70 P CA 1.485 64.549 63.100 -0.060 0.000 0.880 70 P CB 0.017 31.696 31.700 -0.035 0.000 0.791 71 N N -1.461 117.200 118.700 -0.066 0.000 2.270 71 N HA 0.317 5.057 4.740 0.000 0.000 0.198 71 N C 0.647 176.119 175.510 -0.063 0.000 1.117 71 N CA 0.501 53.519 53.050 -0.054 0.000 0.845 71 N CB 0.261 38.725 38.487 -0.039 0.000 0.980 71 N HN 0.142 nan 8.380 nan 0.000 0.486 72 G N 0.537 109.280 108.800 -0.095 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 -0.583 174.229 174.900 -0.147 0.000 1.370 72 G CA -0.940 44.106 45.100 -0.090 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 0.301 4.641 4.340 0.000 0.000 0.272 73 L C 1.315 178.122 176.870 -0.105 0.000 1.182 73 L CA -0.476 54.258 54.840 -0.176 0.000 0.858 73 L CB 0.694 42.673 42.059 -0.133 0.000 1.120 73 L HN 0.766 nan 8.230 nan 0.000 0.474 77 E N 1.440 121.712 120.200 0.121 0.000 2.207 77 E HA 0.273 4.623 4.350 0.000 0.000 0.270 77 E C -0.785 175.921 176.600 0.176 0.000 0.927 77 E CA -0.650 55.812 56.400 0.102 0.000 0.799 77 E CB 1.737 31.490 29.700 0.088 0.000 1.172 77 E HN 0.467 nan 8.360 nan 0.000 0.404 78 Q N -0.063 119.769 119.800 0.053 0.000 2.487 78 Q HA -0.215 4.125 4.340 0.000 0.000 0.279 78 Q C 0.716 176.515 176.000 -0.334 0.000 1.228 78 Q CA 0.869 56.641 55.803 -0.052 0.000 0.873 78 Q CB -1.940 26.830 28.738 0.053 0.000 1.260 78 Q HN 0.791 nan 8.270 nan 0.000 0.471 79 T N -3.041 111.411 114.554 -0.170 0.000 3.067 79 T HA 0.259 4.609 4.350 0.000 0.000 0.261 79 T C 0.645 175.261 174.700 -0.140 0.000 1.110 79 T CA 0.359 62.351 62.100 -0.179 0.000 1.113 79 T CB 0.404 69.288 68.868 0.028 0.000 0.917 79 T HN 0.327 nan 8.240 nan 0.000 0.499 80 I N 1.640 122.145 120.570 -0.109 0.000 2.465 80 I HA 0.326 4.496 4.170 0.000 0.000 0.291 80 I C -0.737 175.340 176.117 -0.067 0.000 1.014 80 I CA -1.066 60.193 61.300 -0.068 0.000 1.093 80 I CB 2.050 40.028 38.000 -0.036 0.000 1.267 80 I HN 0.021 nan 8.210 nan 0.000 0.431 81 D N 3.769 124.138 120.400 -0.052 0.000 2.383 81 D HA 0.049 4.689 4.640 0.000 0.000 0.252 81 D C 1.077 177.362 176.300 -0.025 0.000 1.166 81 D CA 0.186 54.163 54.000 -0.038 0.000 0.879 81 D CB 1.334 42.116 40.800 -0.030 0.000 1.164 81 D HN 0.595 nan 8.370 nan 0.000 0.462 82 S N 3.568 119.256 115.700 -0.020 0.000 2.402 82 S HA -0.125 4.345 4.470 0.000 0.000 0.229 82 S C 1.398 175.992 174.600 -0.010 0.000 1.021 82 S CA 0.395 58.587 58.200 -0.013 0.000 0.974 82 S CB 0.027 63.221 63.200 -0.010 0.000 0.800 82 S HN 0.518 nan 8.310 nan 0.000 0.484 83 N N 1.580 120.274 118.700 -0.010 0.000 2.354 83 N HA -0.028 4.712 4.740 0.000 0.000 0.179 83 N C 1.825 177.329 175.510 -0.009 0.000 1.021 83 N CA 1.845 54.890 53.050 -0.008 0.000 0.887 83 N CB -0.239 38.243 38.487 -0.007 0.000 0.974 83 N HN 0.805 nan 8.380 nan 0.000 0.437 84 T N -4.305 110.242 114.554 -0.012 0.000 2.999 84 T HA 0.322 4.672 4.350 0.000 0.000 0.247 84 T C 1.434 176.127 174.700 -0.011 0.000 1.012 84 T CA 0.835 62.928 62.100 -0.012 0.000 1.048 84 T CB 0.701 69.560 68.868 -0.016 0.000 1.020 84 T HN 0.194 nan 8.240 nan 0.000 0.478 85 G N 1.348 110.141 108.800 -0.011 0.000 2.176 85 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 85 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 85 G C -0.136 174.760 174.900 -0.006 0.000 0.979 85 G CA 0.113 45.209 45.100 -0.008 0.000 0.641 85 G HN 0.711 nan 8.290 nan 0.000 0.530 86 Q N 0.098 119.890 119.800 -0.012 0.000 2.214 86 Q HA 0.570 4.910 4.340 0.000 0.000 0.251 86 Q C 0.649 176.641 176.000 -0.014 0.000 0.936 86 Q CA -1.135 54.660 55.803 -0.013 0.000 0.894 86 Q CB 1.430 30.154 28.738 -0.025 0.000 1.252 86 Q HN 0.223 nan 8.270 nan 0.000 0.448 87 I N 2.168 122.740 120.570 0.004 0.000 2.826 87 I HA -0.140 4.030 4.170 0.000 0.000 0.295 87 I C 0.515 176.630 176.117 -0.002 0.000 1.213 87 I CA 0.509 61.823 61.300 0.023 0.000 1.436 87 I CB -0.394 37.668 38.000 0.103 0.000 1.348 87 I HN 0.626 nan 8.210 nan 0.000 0.570 88 Q N 6.635 126.416 119.800 -0.030 0.000 2.307 88 Q HA 0.329 4.669 4.340 0.000 0.000 0.261 88 Q C -0.739 175.277 176.000 0.028 0.000 1.051 88 Q CA 0.389 56.154 55.803 -0.064 0.000 0.911 88 Q CB 0.237 28.826 28.738 -0.248 0.000 1.227 88 Q HN 0.495 nan 8.270 nan 0.000 0.418 89 I N 5.245 125.781 120.570 -0.057 0.000 2.412 89 I HA 0.323 4.493 4.170 0.000 0.000 0.279 89 I C -0.903 175.149 176.117 -0.110 0.000 1.063 89 I CA -0.618 60.507 61.300 -0.291 0.000 1.193 89 I CB 0.383 38.075 38.000 -0.512 0.000 1.370 89 I HN 0.646 nan 8.210 nan 0.000 0.479 90 D N 2.478 122.984 120.400 0.176 0.000 2.583 90 D HA 0.237 4.877 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 -0.792 53.317 54.000 0.182 0.000 0.848 90 D CB 0.550 41.440 40.800 0.150 0.000 1.431 90 D HN -0.063 nan 8.370 nan 0.000 0.436 91 N N 0.214 118.960 118.700 0.078 0.000 2.132 91 N HA -0.205 4.535 4.740 0.000 0.000 0.191 91 N C 1.184 176.708 175.510 0.023 0.000 1.015 91 N CA 1.270 54.273 53.050 -0.078 0.000 0.864 91 N CB -0.139 37.939 38.487 -0.681 0.000 1.006 91 N HN 0.704 nan 8.380 nan 0.000 0.430 92 E N -0.249 119.948 120.200 -0.005 0.000 2.268 92 E HA -0.144 4.206 4.350 0.000 0.000 0.195 92 E C 0.352 176.809 176.600 -0.238 0.000 0.995 92 E CA 0.865 57.203 56.400 -0.103 0.000 0.836 92 E CB 0.055 29.666 29.700 -0.149 0.000 0.763 92 E HN 0.571 nan 8.360 nan 0.000 0.491 93 H N -1.109 118.074 119.070 0.187 0.000 2.672 93 H HA 0.218 4.774 4.556 0.000 0.000 0.277 93 H C -0.031 175.395 175.328 0.163 0.000 1.074 93 H CA -0.291 55.882 56.048 0.209 0.000 1.173 93 H CB 0.395 30.309 29.762 0.252 0.000 1.558 93 H HN -0.134 nan 8.280 nan 0.000 0.539 94 R N 1.852 122.454 120.500 0.170 0.000 2.296 94 R HA 0.226 4.566 4.340 0.000 0.000 0.323 94 R C -0.992 175.209 176.300 -0.166 0.000 1.067 94 R CA -0.078 55.888 56.100 -0.223 0.000 0.946 94 R CB 0.059 30.386 30.300 0.044 0.000 0.991 94 R HN 0.192 nan 8.270 nan 0.000 0.448 95 L N 5.560 126.604 121.223 -0.297 0.000 2.330 95 L HA 0.577 4.917 4.340 0.000 0.000 0.271 95 L C -0.496 176.271 176.870 -0.171 0.000 1.013 95 L CA -1.080 53.682 54.840 -0.130 0.000 0.816 95 L CB 1.654 43.695 42.059 -0.031 0.000 1.287 95 L HN 0.500 nan 8.230 nan 0.000 0.435 96 L N 1.713 122.869 121.223 -0.111 0.000 2.371 96 L HA 0.682 5.022 4.340 0.000 0.000 0.262 96 L C -0.660 176.131 176.870 -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 1.124 121.529 120.500 -0.158 0.000 2.515 97 R HA 0.354 4.694 4.340 0.000 0.000 0.291 97 R C -2.081 174.219 176.300 -0.001 0.000 1.046 97 R CA -0.473 55.559 56.100 -0.114 0.000 0.914 97 R CB 1.299 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 3.816 125.224 121.300 0.181 0.000 2.322 98 W HA 0.344 5.004 4.660 0.000 0.000 0.307 98 W C 0.110 176.797 176.519 0.280 0.000 1.220 98 W CA 0.145 57.641 57.345 0.253 0.000 1.210 98 W CB 1.040 30.639 29.460 0.232 0.000 1.223 98 W HN 0.320 nan 8.180 nan 0.000 0.511 99 D N 1.723 122.499 120.400 0.626 0.000 2.837 99 D HA 0.213 4.853 4.640 0.000 0.000 0.220 99 D C 0.677 177.348 176.300 0.618 0.000 1.236 99 D CA -0.531 53.808 54.000 0.565 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 1.350 122.166 120.500 0.527 0.000 2.275 100 R HA 0.115 4.456 4.340 0.000 0.000 0.199 100 R C 0.430 176.989 176.300 0.431 0.000 0.989 100 R CA 0.155 56.546 56.100 0.485 0.000 1.016 100 R CB 0.238 30.776 30.300 0.396 0.000 0.918 100 R HN 0.192 nan 8.270 nan 0.000 0.473 101 R N 1.991 122.696 120.500 0.341 0.000 2.438 101 R HA 0.169 4.509 4.340 0.000 0.000 0.287 101 R C -2.124 174.059 176.300 -0.196 0.000 1.077 101 R CA -1.471 54.687 56.100 0.096 0.000 1.034 101 R CB 0.351 30.699 30.300 0.080 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 -2.245 174.570 177.300 -0.810 0.000 1.266 102 P CA -1.842 60.707 63.100 -0.919 0.000 0.807 102 P CB 0.705 32.124 31.700 -0.468 0.000 1.094 103 P HA -0.181 nan 4.420 nan 0.000 0.216 103 P C 1.099 177.873 177.300 -0.876 0.000 1.150 103 P CA 1.585 63.848 63.100 -1.394 0.000 0.843 103 P CB -0.327 30.201 31.700 -1.953 0.000 0.787 104 N N -0.726 117.774 118.700 -0.333 0.000 2.364 104 N HA -0.140 4.600 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 37.854 38.487 0.116 0.000 0.965 104 N HN 0.237 nan 8.380 nan 0.000 0.438 105 D N 0.113 120.390 120.400 -0.205 0.000 2.394 105 D HA 0.037 4.677 4.640 0.000 0.000 0.237 105 D C 1.910 178.017 176.300 -0.320 0.000 1.028 105 D CA 0.209 54.094 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 0.955 121.215 120.570 -0.518 0.000 2.163 106 I HA -0.218 3.952 4.170 0.000 0.000 0.243 106 I C 2.195 177.961 176.117 -0.584 0.000 1.085 106 I CA 0.922 61.781 61.300 -0.734 0.000 1.347 106 I CB -1.332 35.952 38.000 -1.193 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 -0.855 0.000 2.604 107 F HA -0.069 4.458 4.527 0.000 0.000 0.298 107 F C 2.205 177.531 175.800 -0.790 0.000 1.131 107 F CA 0.435 57.810 58.000 -1.041 0.000 1.457 107 F CB -0.968 36.859 39.000 -1.956 0.000 1.095 107 F HN 0.071 nan 8.300 nan 0.000 0.574 108 L N -0.153 120.891 121.223 -0.298 0.000 2.221 108 L HA 0.125 4.465 4.340 0.000 0.000 0.202 108 L C 1.706 178.543 176.870 -0.056 0.000 1.074 108 L CA 1.580 56.429 54.840 0.016 0.000 0.795 108 L CB -0.441 41.723 42.059 0.174 0.000 0.960 108 L HN -0.139 nan 8.230 nan 0.000 0.458 109 N N -0.208 118.408 118.700 -0.141 0.000 2.294 109 N HA 0.243 4.983 4.740 0.000 0.000 0.186 109 N C 0.941 176.335 175.510 -0.194 0.000 1.107 109 N CA 0.849 53.819 53.050 -0.132 0.000 0.884 109 N CB 0.700 39.121 38.487 -0.111 0.000 1.030 109 N HN 0.427 nan 8.380 nan 0.000 0.482 110 G N 1.304 109.903 108.800 -0.335 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 -0.564 0.000 1.312 110 G CA -0.596 44.239 45.100 -0.443 0.000 0.896 110 G HN 0.135 nan 8.290 nan 0.000 0.574 111 F N 0.739 120.604 119.950 -0.142 0.000 2.313 111 F HA 0.604 5.131 4.527 -0.000 0.000 0.369 111 F C 1.023 176.771 175.800 -0.085 0.000 1.109 111 F CA -0.628 57.295 58.000 -0.128 0.000 1.132 111 F CB 0.904 39.820 39.000 -0.140 0.000 1.291 111 F HN 0.368 nan 8.300 nan 0.000 0.496 112 I N 5.500 126.120 120.570 0.083 0.000 2.396 112 I HA 0.312 4.482 4.170 0.000 0.000 0.292 112 I C -2.046 174.104 176.117 0.054 0.000 0.999 112 I CA -2.030 59.293 61.300 0.039 0.000 1.310 112 I CB 1.209 39.219 38.000 0.017 0.000 1.404 112 I HN 0.288 nan 8.210 nan 0.000 0.496 113 P HA 0.222 nan 4.420 nan 0.000 0.272 113 P C 0.157 177.466 177.300 0.015 0.000 1.240 113 P CA -0.399 62.700 63.100 -0.002 0.000 0.791 113 P CB 0.600 32.253 31.700 -0.078 0.000 0.978 114 R N -0.105 120.406 120.500 0.020 0.000 2.120 114 R HA 0.006 4.346 4.340 0.000 0.000 0.234 114 R C 0.133 176.447 176.300 0.025 0.000 1.123 114 R CA 0.865 56.982 56.100 0.029 0.000 0.975 114 R CB -0.372 29.951 30.300 0.037 0.000 0.866 114 R HN 0.274 nan 8.270 nan 0.000 0.446 115 V N 1.013 120.931 119.914 0.006 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 62.154 62.300 0.019 0.000 0.857 115 V CB 1.602 33.426 31.823 0.002 0.000 0.985 115 V HN 0.338 nan 8.190 nan 0.000 0.443 116 T N -0.324 114.282 114.554 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 -0.328 61.870 62.100 0.162 0.000 0.917 116 T CB -0.073 68.867 68.868 0.120 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 -0.600 174.887 175.510 -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 39.966 38.487 -0.022 0.000 1.167 117 N HN 0.335 nan 8.380 nan 0.000 0.476 118 Q N 0.693 120.255 119.800 -0.397 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 -0.176 0.000 0.989 118 Q CA 0.078 55.574 55.803 -0.511 0.000 0.890 118 Q CB 0.346 28.535 28.738 -0.915 0.000 1.200 118 Q HN 0.646 nan 8.270 nan 0.000 0.396 119 N N 4.851 123.524 118.700 -0.046 0.000 2.747 119 N HA 0.103 4.843 4.740 0.000 0.000 0.262 119 N C -0.972 174.554 175.510 0.028 0.000 1.261 119 N CA -0.176 52.868 53.050 -0.012 0.000 0.809 119 N CB 0.699 39.190 38.487 0.005 0.000 1.450 119 N HN 0.725 nan 8.380 nan 0.000 0.560 120 L N 0.980 122.214 121.223 0.017 0.000 2.682 120 L HA 0.207 4.547 4.340 0.000 0.000 0.240 120 L C 0.446 177.335 176.870 0.032 0.000 1.178 120 L CA 0.203 55.066 54.840 0.038 0.000 0.970 120 L CB -0.353 41.727 42.059 0.034 0.000 1.179 120 L HN 0.255 nan 8.230 nan 0.000 0.435 121 S N 0.606 116.323 115.700 0.028 0.000 2.654 121 S HA 0.313 4.783 4.470 0.000 0.000 0.283 121 S C -1.718 172.903 174.600 0.035 0.000 1.180 121 S CA -0.928 57.288 58.200 0.027 0.000 1.021 121 S CB 1.220 64.433 63.200 0.022 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 0.488 177.822 177.300 0.057 0.000 1.461 122 P CA -0.037 63.082 63.100 0.032 0.000 0.809 122 P CB -0.941 30.768 31.700 0.015 0.000 1.503 123 V N -2.194 117.758 119.914 0.063 0.000 3.923 123 V HA 0.024 4.144 4.120 0.000 0.000 0.292 123 V C 1.745 177.914 176.094 0.125 0.000 1.070 123 V CA 0.230 62.578 62.300 0.080 0.000 1.103 123 V CB -0.079 31.779 31.823 0.058 0.000 1.175 123 V HN -0.105 nan 8.190 nan 0.000 0.471 124 E N 0.146 120.425 120.200 0.132 0.000 2.338 124 E HA -0.137 4.213 4.350 0.000 0.000 0.197 124 E C 1.691 178.398 176.600 0.178 0.000 1.007 124 E CA 1.177 57.685 56.400 0.179 0.000 0.849 124 E CB -0.454 29.317 29.700 0.118 0.000 0.774 124 E HN 0.840 nan 8.360 nan 0.000 0.506 125 D N 0.162 120.623 120.400 0.102 0.000 2.149 125 D HA -0.155 4.485 4.640 0.000 0.000 0.194 125 D C 1.789 178.076 176.300 -0.022 0.000 1.001 125 D CA 2.181 56.200 54.000 0.032 0.000 0.849 125 D CB -0.360 40.446 40.800 0.011 0.000 0.939 125 D HN 0.335 nan 8.370 nan 0.000 0.449 126 T N -3.701 110.902 114.554 0.081 0.000 3.092 126 T HA 0.047 4.397 4.350 0.000 0.000 0.258 126 T C 0.534 175.496 174.700 0.437 0.000 1.031 126 T CA -0.455 61.732 62.100 0.145 0.000 0.925 126 T CB -0.596 68.330 68.868 0.096 0.000 1.036 126 T HN 0.219 nan 8.240 nan 0.000 0.544 127 H N 1.642 120.892 119.070 0.301 0.000 3.330 127 H HA 0.288 4.844 4.556 0.000 0.000 0.260 127 H C 1.373 176.887 175.328 0.311 0.000 1.439 127 H CA -0.823 55.378 56.048 0.254 0.000 1.540 127 H CB 0.082 29.940 29.762 0.161 0.000 1.698 127 H HN 0.076 nan 8.280 nan 0.000 0.516 128 L N 4.087 125.561 121.223 0.417 0.000 2.013 128 L HA -0.230 4.110 4.340 0.000 0.000 0.212 128 L C 1.639 178.594 176.870 0.142 0.000 1.073 128 L CA 1.695 56.563 54.840 0.048 0.000 0.753 128 L CB -0.420 41.547 42.059 -0.154 0.000 0.890 128 L HN 0.682 nan 8.230 nan 0.000 0.432 129 L N -0.751 120.607 121.223 0.224 0.000 2.093 129 L HA -0.187 4.153 4.340 0.000 0.000 0.208 129 L C 2.204 179.053 176.870 -0.034 0.000 1.085 129 L CA 0.984 55.833 54.840 0.016 0.000 0.755 129 L CB -0.575 41.493 42.059 0.015 0.000 0.904 129 L HN 0.366 nan 8.230 nan 0.000 0.435 130 N N -0.840 117.801 118.700 -0.098 0.000 2.216 130 N HA -0.215 4.525 4.740 0.000 0.000 0.183 130 N C 1.643 177.118 175.510 -0.057 0.000 1.017 130 N CA 0.981 53.887 53.050 -0.240 0.000 0.861 130 N CB -0.320 37.817 38.487 -0.583 0.000 0.986 130 N HN 0.333 nan 8.380 nan 0.000 0.428 131 Y N 1.529 121.825 120.300 -0.007 0.000 2.097 131 Y HA -0.119 4.431 4.550 0.000 0.000 0.282 131 Y C 1.940 177.867 175.900 0.046 0.000 1.152 131 Y CA 1.527 59.657 58.100 0.049 0.000 1.136 131 Y CB -0.529 38.044 38.460 0.188 0.000 0.975 131 Y HN -0.023 nan 8.280 nan 0.000 0.498 132 L N -0.007 121.042 121.223 -0.291 0.000 2.093 132 L HA -0.157 4.183 4.340 0.000 0.000 0.208 132 L C 2.784 179.750 176.870 0.160 0.000 1.085 132 L CA 1.768 56.496 54.840 -0.186 0.000 0.755 132 L CB -0.540 41.469 42.059 -0.082 0.000 0.904 132 L HN 0.149 nan 8.230 nan 0.000 0.435 133 R N -0.262 120.300 120.500 0.102 0.000 2.119 133 R HA -0.106 4.234 4.340 0.000 0.000 0.222 133 R C 2.103 178.678 176.300 0.458 0.000 1.088 133 R CA 1.728 57.992 56.100 0.272 0.000 0.984 133 R CB 0.099 30.390 30.300 -0.014 0.000 0.884 133 R HN 0.458 nan 8.270 nan 0.000 0.447 134 T N -3.942 110.673 114.554 0.102 0.000 2.959 134 T HA 0.107 4.457 4.350 0.000 0.000 0.254 134 T C 0.434 174.742 174.700 -0.654 0.000 1.003 134 T CA 0.272 62.304 62.100 -0.113 0.000 0.950 134 T CB 0.260 69.073 68.868 -0.092 0.000 1.090 134 T HN 0.286 nan 8.240 nan 0.000 0.503 135 N N 1.542 119.817 118.700 -0.707 0.000 2.818 135 N HA -0.161 4.579 4.740 0.000 0.000 0.250 135 N C -0.145 175.182 175.510 -0.306 0.000 1.108 135 N CA 0.765 53.358 53.050 -0.761 0.000 0.745 135 N CB -1.828 35.866 38.487 -1.322 0.000 1.104 135 N HN 0.874 nan 8.380 nan 0.000 0.557 136 S N -0.888 114.727 115.700 -0.141 0.000 2.573 136 S HA 0.467 4.937 4.470 0.000 0.000 0.277 136 S C -2.325 172.349 174.600 0.124 0.000 1.346 136 S CA -0.981 57.214 58.200 -0.009 0.000 1.034 136 S CB 0.892 64.098 63.200 0.011 0.000 0.879 136 S HN 0.149 nan 8.310 nan 0.000 0.528 137 P HA 0.241 nan 4.420 nan 0.000 0.268 137 P C -0.239 177.131 177.300 0.116 0.000 1.204 137 P CA 0.014 63.174 63.100 0.100 0.000 0.768 137 P CB 0.720 32.451 31.700 0.052 0.000 0.842 138 S N 1.667 117.413 115.700 0.077 0.000 2.727 138 S HA 0.405 4.875 4.470 0.000 0.000 0.278 138 S C 0.663 175.137 174.600 -0.209 0.000 1.186 138 S CA -0.759 57.416 58.200 -0.042 0.000 0.836 138 S CB 0.260 63.495 63.200 0.059 0.000 1.186 138 S HN 0.340 nan 8.310 nan 0.000 0.499 139 I N -1.343 118.941 120.570 -0.478 0.000 3.684 139 I HA 0.441 4.611 4.170 0.000 0.000 0.304 139 I C -0.745 175.017 176.117 -0.592 0.000 1.278 139 I CA -0.229 60.772 61.300 -0.498 0.000 1.272 139 I CB -0.498 37.181 38.000 -0.537 0.000 1.029 139 I HN 0.278 nan 8.210 nan 0.000 0.458 140 F N 1.280 121.027 119.950 -0.337 0.000 2.379 140 F HA 0.592 5.119 4.527 0.000 0.000 0.332 140 F C 0.224 175.842 175.800 -0.304 0.000 1.096 140 F CA -0.910 56.838 58.000 -0.420 0.000 1.105 140 F CB 1.184 39.679 39.000 -0.842 0.000 1.189 140 F HN -0.331 nan 8.300 nan 0.000 0.515 141 V N 1.992 121.967 119.914 0.101 0.000 2.540 141 V HA 0.407 4.527 4.120 0.000 0.000 0.302 141 V C -0.299 175.907 176.094 0.187 0.000 1.035 141 V CA -0.704 61.662 62.300 0.110 0.000 0.873 141 V CB 1.866 33.728 31.823 0.065 0.000 0.992 141 V HN 0.839 nan 8.190 nan 0.000 0.428 142 S N 2.750 118.548 115.700 0.163 0.000 2.646 142 S HA 0.831 5.301 4.470 0.000 0.000 0.276 142 S C 0.117 174.740 174.600 0.038 0.000 1.222 142 S CA -0.470 57.820 58.200 0.150 0.000 1.014 142 S CB 1.737 65.012 63.200 0.124 0.000 0.991 142 S HN 1.015 nan 8.310 nan 0.000 0.533 143 T N -1.440 113.159 114.554 0.076 0.000 2.864 143 T HA 0.705 5.055 4.350 0.000 0.000 0.299 143 T C -0.682 174.024 174.700 0.010 0.000 1.166 143 T CA -0.745 61.367 62.100 0.021 0.000 1.007 143 T CB 1.725 70.638 68.868 0.075 0.000 1.219 143 T HN 0.471 nan 8.240 nan 0.000 0.506 144 T N 0.078 114.634 114.554 0.003 0.000 2.907 144 T HA 0.563 4.913 4.350 0.000 0.000 0.292 144 T C -0.628 174.094 174.700 0.036 0.000 1.043 144 T CA -0.856 61.245 62.100 0.002 0.000 1.003 144 T CB 1.111 69.992 68.868 0.022 0.000 1.084 144 T HN 0.714 nan 8.240 nan 0.000 0.483 145 R N 1.901 122.428 120.500 0.044 0.000 2.490 145 R HA 0.578 4.918 4.340 0.000 0.000 0.280 145 R C 0.406 176.738 176.300 0.053 0.000 1.077 145 R CA -0.546 55.585 56.100 0.051 0.000 1.065 145 R CB 0.534 30.869 30.300 0.058 0.000 1.003 145 R HN 0.715 nan 8.270 nan 0.000 0.470 146 A N 3.375 126.222 122.820 0.045 0.000 2.445 146 A HA 0.160 4.480 4.320 0.000 0.000 0.242 146 A C -0.002 177.552 177.584 -0.049 0.000 1.075 146 A CA -0.032 51.996 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 0.578 4.918 4.340 0.000 0.000 0.301 147 R C -1.717 174.273 176.300 -0.517 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 0.733 121.064 120.300 0.053 0.000 2.545 148 Y HA 0.240 4.790 4.550 0.000 0.000 0.348 148 Y C 0.376 176.302 175.900 0.043 0.000 1.002 148 Y CA -1.139 56.991 58.100 0.050 0.000 1.039 148 Y CB 1.453 39.942 38.460 0.048 0.000 1.271 148 Y HN 0.670 nan 8.280 nan 0.000 0.467 149 N N -0.040 118.770 118.700 0.182 0.000 2.431 149 N HA 0.098 4.838 4.740 0.000 0.000 0.289 149 N C 0.150 175.731 175.510 0.118 0.000 1.277 149 N CA -0.329 52.791 53.050 0.116 0.000 0.972 149 N CB 0.252 38.788 38.487 0.081 0.000 1.143 149 N HN 0.526 nan 8.380 nan 0.000 0.578 150 N N -0.666 118.081 118.700 0.079 0.000 2.381 150 N HA 0.003 4.743 4.740 0.000 0.000 0.182 150 N C 1.173 176.718 175.510 0.059 0.000 1.025 150 N CA 0.565 53.653 53.050 0.063 0.000 0.888 150 N CB -0.302 38.212 38.487 0.046 0.000 0.965 150 N HN 0.501 nan 8.380 nan 0.000 0.438 151 L N -0.407 120.856 121.223 0.066 0.000 2.599 151 L HA 0.149 4.489 4.340 0.000 0.000 0.230 151 L C 1.120 178.032 176.870 0.070 0.000 1.141 151 L CA 0.170 55.046 54.840 0.059 0.000 0.877 151 L CB -0.463 41.631 42.059 0.058 0.000 1.009 151 L HN 0.159 nan 8.230 nan 0.000 0.447 152 G N 0.636 109.494 108.800 0.097 0.000 2.143 152 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 152 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 152 G C 0.132 175.163 174.900 0.219 0.000 0.991 152 G CA -0.120 45.038 45.100 0.097 0.000 0.689 152 G HN 0.251 nan 8.290 nan 0.000 0.522 153 L N 0.184 121.552 121.223 0.241 0.000 2.334 153 L HA 0.460 4.800 4.340 0.000 0.000 0.277 153 L C 0.935 177.970 176.870 0.275 0.000 1.075 153 L CA -0.747 54.240 54.840 0.245 0.000 0.804 153 L CB 1.330 43.469 42.059 0.133 0.000 1.174 153 L HN 0.268 nan 8.230 nan 0.000 0.438 154 E N 3.397 123.709 120.200 0.188 0.000 2.376 154 E HA 0.255 4.605 4.350 0.000 0.000 0.266 154 E C -0.754 175.793 176.600 -0.088 0.000 1.009 154 E CA -0.211 56.091 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 -0.075 120.406 120.570 -0.147 0.000 3.067 155 I HA 0.432 4.602 4.170 0.000 0.000 0.312 155 I C -0.134 175.958 176.117 -0.041 0.000 1.073 155 I CA -1.152 60.117 61.300 -0.051 0.000 1.016 155 I CB 1.766 39.755 38.000 -0.018 0.000 1.227 155 I HN 0.197 nan 8.210 nan 0.000 0.456 156 T N 4.187 118.744 114.554 0.004 0.000 2.866 156 T HA 0.137 4.487 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 -0.186 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 -0.487 176.952 177.300 0.232 0.000 1.292 157 P CA -1.109 62.099 63.100 0.180 0.000 0.800 157 P CB 0.700 32.545 31.700 0.240 0.000 1.188 158 W N 1.040 122.395 121.300 0.092 0.000 2.347 158 W HA 0.171 4.831 4.660 0.000 0.000 0.333 158 W C -0.854 175.704 176.519 0.065 0.000 1.383 158 W CA 1.203 58.566 57.345 0.030 0.000 1.283 158 W CB 0.002 29.475 29.460 0.021 0.000 1.253 158 W HN 0.164 nan 8.180 nan 0.000 0.563 159 T N 8.536 122.659 114.554 -0.717 0.000 2.876 159 T HA 0.348 4.698 4.350 0.000 0.000 0.289 159 T C -2.538 171.243 174.700 -1.531 0.000 1.014 159 T CA -1.396 60.096 62.100 -1.012 0.000 0.986 159 T CB 1.738 70.204 68.868 -0.670 0.000 1.021 159 T HN 0.130 nan 8.240 nan 0.000 0.458 160 P HA 0.228 nan 4.420 nan 0.000 0.271 160 P C 0.382 177.249 177.300 -0.722 0.000 1.218 160 P CA -0.120 62.364 63.100 -1.028 0.000 0.780 160 P CB 0.466 31.804 31.700 -0.604 0.000 0.901 161 H N 0.175 118.956 119.070 -0.483 0.000 2.421 161 H HA -0.109 4.447 4.556 0.000 0.000 0.298 161 H C 1.642 176.823 175.328 -0.245 0.000 1.087 161 H CA 1.637 57.484 56.048 -0.334 0.000 1.330 161 H CB 0.055 29.677 29.762 -0.234 0.000 1.388 161 H HN 0.427 nan 8.280 nan 0.000 0.526 162 S N 0.097 115.749 115.700 -0.080 0.000 2.631 162 S HA 0.220 4.690 4.470 0.000 0.000 0.217 162 S C 2.076 176.605 174.600 -0.119 0.000 0.958 162 S CA 0.138 58.309 58.200 -0.049 0.000 0.920 162 S CB 0.283 63.511 63.200 0.047 0.000 0.776 162 S HN 0.431 nan 8.310 nan 0.000 0.517 163 A N 2.815 125.475 122.820 -0.268 0.000 1.986 163 A HA -0.156 4.164 4.320 0.000 0.000 0.220 163 A C 1.973 179.428 177.584 -0.215 0.000 1.171 163 A CA 1.731 53.560 52.037 -0.348 0.000 0.640 163 A CB -0.982 17.587 19.000 -0.717 0.000 0.811 163 A HN 0.747 nan 8.150 nan 0.000 0.451 164 N N -0.511 118.092 118.700 -0.162 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 -0.130 52.863 53.050 -0.094 0.000 0.878 164 N CB 0.003 38.438 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 0.007 0.000 1.006 165 N CA -0.528 52.516 53.050 -0.010 0.000 0.923 165 N CB 1.043 39.526 38.487 -0.006 0.000 1.140 165 N HN 0.090 nan 8.380 nan 0.000 0.488 166 N N 0.298 119.001 118.700 0.004 0.000 1.220 166 N HA -0.261 4.479 4.740 0.000 0.000 0.114 166 N C -1.018 174.489 175.510 -0.006 0.000 0.835 166 N CA 0.895 53.938 53.050 -0.012 0.000 0.863 166 N CB -0.472 38.009 38.487 -0.009 0.000 0.992 166 N HN 0.395 nan 8.380 nan 0.000 0.632 167 I N 0.968 121.521 120.570 -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 -0.033 0.000 1.191 167 I CB 1.012 38.941 38.000 -0.118 0.000 1.343 167 I HN 0.322 nan 8.210 nan 0.000 0.458 168 I N 5.703 126.289 120.570 0.026 0.000 2.894 168 I HA 0.455 4.625 4.170 0.000 0.000 0.302 168 I C -1.536 174.607 176.117 0.043 0.000 1.188 168 I CA -0.556 60.839 61.300 0.159 0.000 1.014 168 I CB 2.530 40.695 38.000 0.276 0.000 1.242 168 I HN 0.359 nan 8.210 nan 0.000 0.430 169 Y N 4.670 125.191 120.300 0.368 0.000 2.468 169 Y HA 0.564 5.114 4.550 0.000 0.000 0.342 169 Y C -0.154 175.803 175.900 0.095 0.000 1.021 169 Y CA -0.676 57.511 58.100 0.145 0.000 1.079 169 Y CB 1.615 39.978 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 -1.780 174.291 176.300 -0.382 0.000 1.004 170 R CA -0.583 55.255 56.100 -0.437 0.000 0.900 170 R CB 0.337 30.199 30.300 -0.730 0.000 1.152 170 R HN 0.715 nan 8.270 nan 0.000 0.513 171 Y N 1.485 121.716 120.300 -0.114 0.000 2.309 171 Y HA 0.108 4.658 4.550 0.000 0.000 0.327 171 Y C 0.633 176.450 175.900 -0.140 0.000 1.172 171 Y CA 0.033 58.120 58.100 -0.021 0.000 1.280 171 Y CB 0.977 39.580 38.460 0.239 0.000 1.234 171 Y HN 0.434 nan 8.280 nan 0.000 0.512 172 E N 4.145 124.342 120.200 -0.005 0.000 2.133 172 E HA 0.515 4.865 4.350 0.000 0.000 0.274 172 E C -1.495 175.041 176.600 -0.107 0.000 0.930 172 E CA -0.372 55.938 56.400 -0.150 0.000 0.770 172 E CB 0.647 30.223 29.700 -0.207 0.000 1.104 172 E HN 0.615 nan 8.360 nan 0.000 0.403 173 I N 3.925 124.359 120.570 -0.226 0.000 2.689 173 I HA 0.405 4.575 4.170 0.000 0.000 0.299 173 I C -1.110 174.786 176.117 -0.369 0.000 1.059 173 I CA -0.868 60.359 61.300 -0.123 0.000 1.055 173 I CB 1.599 39.568 38.000 -0.052 0.000 1.243 173 I HN 0.478 nan 8.210 nan 0.000 0.425 174 F N 4.208 124.311 119.950 0.256 0.000 2.716 174 F HA 0.722 5.249 4.527 0.000 0.000 0.354 174 F C 0.055 176.006 175.800 0.251 0.000 1.168 174 F CA -0.394 57.778 58.000 0.287 0.000 1.045 174 F CB 1.730 40.977 39.000 0.412 0.000 1.311 174 F HN 0.440 nan 8.300 nan 0.000 0.477 175 A N 4.016 126.945 122.820 0.182 0.000 2.469 175 A HA 0.973 5.293 4.320 0.000 0.000 0.299 175 A C -2.976 174.541 177.584 -0.110 0.000 1.098 175 A CA -1.915 49.992 52.037 -0.217 0.000 0.737 175 A CB 2.093 20.877 19.000 -0.359 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 0.278 176 P C 0.678 177.994 177.300 0.026 0.000 1.238 176 P CA 1.379 64.407 63.100 -0.119 0.000 0.794 176 P CB 1.192 32.777 31.700 -0.192 0.000 0.955 177 G N 1.216 110.048 108.800 0.053 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 -0.039 174.798 174.900 -0.106 0.000 1.277 177 G CA 0.383 45.506 45.100 0.039 0.000 0.910 177 G HN 1.248 nan 8.290 nan 0.000 0.576 178 G N -1.947 106.646 108.800 -0.346 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 -0.433 174.297 174.900 -0.282 0.000 1.181 178 G CA -0.015 44.572 45.100 -0.854 0.000 0.762 178 G HN 1.591 nan 8.290 nan 0.000 0.641 179 I N 1.459 121.903 120.570 -0.210 0.000 2.342 179 I HA 0.210 4.380 4.170 0.000 0.000 0.291 179 I C 0.133 176.219 176.117 -0.051 0.000 1.010 179 I CA -0.507 60.766 61.300 -0.046 0.000 1.308 179 I CB 1.502 39.512 38.000 0.017 0.000 1.400 179 I HN 0.494 nan 8.210 nan 0.000 0.488 180 D N 7.615 128.023 120.400 0.013 0.000 2.402 180 D HA 0.088 4.728 4.640 0.000 0.000 0.235 180 D C 1.151 177.471 176.300 0.034 0.000 1.226 180 D CA -0.221 53.809 54.000 0.048 0.000 0.918 180 D CB 0.786 41.676 40.800 0.150 0.000 1.043 180 D HN 0.313 nan 8.370 nan 0.000 0.506 181 I N 3.492 124.092 120.570 0.050 0.000 2.127 181 I HA -0.288 3.882 4.170 0.000 0.000 0.241 181 I C 1.765 177.976 176.117 0.157 0.000 1.075 181 I CA 0.909 62.291 61.300 0.136 0.000 1.334 181 I CB -0.956 37.134 38.000 0.151 0.000 1.040 181 I HN 0.389 nan 8.210 nan 0.000 0.405 182 N N 1.125 119.876 118.700 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 1.409 54.498 53.050 0.065 0.000 0.872 182 N CB -0.223 38.283 38.487 0.031 0.000 0.973 182 N HN 0.402 nan 8.380 nan 0.000 0.433 183 A N -0.752 122.036 122.820 -0.054 0.000 2.218 183 A HA 0.178 4.498 4.320 0.000 0.000 0.209 183 A C 1.928 179.417 177.584 -0.158 0.000 1.168 183 A CA 0.410 52.347 52.037 -0.167 0.000 0.804 183 A CB 0.071 18.844 19.000 -0.378 0.000 0.834 183 A HN 0.156 nan 8.150 nan 0.000 0.482 184 S N -0.988 114.601 115.700 -0.186 0.000 2.503 184 S HA 0.369 4.839 4.470 0.000 0.000 0.215 184 S C -0.265 173.898 174.600 -0.729 0.000 1.003 184 S CA 0.070 57.990 58.200 -0.466 0.000 0.910 184 S CB -0.049 62.738 63.200 -0.689 0.000 0.790 184 S HN 0.417 nan 8.310 nan 0.000 0.514 185 F N 1.511 121.445 119.950 -0.027 0.000 2.563 185 F HA 0.446 4.973 4.527 0.000 0.000 0.316 185 F C 0.240 176.040 175.800 0.000 0.000 1.076 185 F CA -1.302 56.685 58.000 -0.020 0.000 0.921 185 F CB 1.196 40.188 39.000 -0.013 0.000 1.209 185 F HN -0.263 nan 8.300 nan 0.000 0.462 186 S N 2.284 118.117 115.700 0.222 0.000 2.516 186 S HA 0.155 4.625 4.470 0.000 0.000 0.282 186 S C 1.333 176.054 174.600 0.202 0.000 1.286 186 S CA -0.702 57.603 58.200 0.175 0.000 1.066 186 S CB 0.713 64.024 63.200 0.184 0.000 0.884 186 S HN 0.645 nan 8.310 nan 0.000 0.491 187 R N 2.300 122.873 120.500 0.122 0.000 2.208 187 R HA -0.219 4.121 4.340 0.000 0.000 0.262 187 R C 0.792 177.112 176.300 0.034 0.000 1.166 187 R CA 1.703 57.846 56.100 0.071 0.000 0.987 187 R CB -0.360 29.965 30.300 0.042 0.000 0.887 187 R HN 0.547 nan 8.270 nan 0.000 0.459 188 N N -0.580 118.153 118.700 0.055 0.000 2.398 188 N HA -0.013 4.727 4.740 0.000 0.000 0.188 188 N C 0.141 175.453 175.510 -0.330 0.000 1.122 188 N CA 0.711 53.701 53.050 -0.100 0.000 0.866 188 N CB 0.409 38.840 38.487 -0.093 0.000 0.970 188 N HN 0.400 nan 8.380 nan 0.000 0.462 189 H N -2.119 116.952 119.070 0.002 0.000 3.233 189 H HA 0.242 4.798 4.556 0.000 0.000 0.263 189 H C -0.299 174.930 175.328 -0.165 0.000 1.168 189 H CA -0.384 55.648 56.048 -0.026 0.000 1.159 189 H CB 0.369 30.176 29.762 0.075 0.000 1.593 189 H HN -0.036 nan 8.280 nan 0.000 0.580 190 N N 2.035 120.698 118.700 -0.060 0.000 2.420 190 N HA 0.093 4.833 4.740 0.000 0.000 0.249 190 N C -1.817 173.515 175.510 -0.298 0.000 1.033 190 N CA -2.189 50.750 53.050 -0.185 0.000 0.944 190 N CB 1.390 39.884 38.487 0.012 0.000 1.113 190 N HN -0.085 nan 8.380 nan 0.000 0.502 191 P HA -0.085 nan 4.420 nan 0.000 0.215 191 P C -0.668 176.028 177.300 -1.007 0.000 1.163 191 P CA 1.536 64.189 63.100 -0.745 0.000 0.894 191 P CB 0.083 31.344 31.700 -0.730 0.000 0.791 192 F N -2.889 116.976 119.950 -0.142 0.000 2.902 192 F HA 0.304 4.831 4.527 0.000 0.000 0.368 192 F C -1.939 173.798 175.800 -0.106 0.000 1.202 192 F CA -1.936 55.984 58.000 -0.133 0.000 1.109 192 F CB 1.292 40.173 39.000 -0.198 0.000 1.418 192 F HN -0.125 nan 8.300 nan 0.000 0.527 193 P HA -0.030 nan 4.420 nan 0.000 0.221 193 P C 1.013 178.343 177.300 0.050 0.000 1.155 193 P CA 0.983 64.109 63.100 0.043 0.000 0.812 193 P CB 0.401 32.118 31.700 0.029 0.000 0.801 194 N N 0.359 119.108 118.700 0.082 0.000 2.430 194 N HA -0.174 4.566 4.740 0.000 0.000 0.186 194 N C 1.585 177.171 175.510 0.127 0.000 1.032 194 N CA 0.825 53.942 53.050 0.113 0.000 0.893 194 N CB -0.564 38.014 38.487 0.151 0.000 0.957 194 N HN 0.440 nan 8.380 nan 0.000 0.442 195 E N 0.877 121.050 120.200 -0.045 0.000 2.435 195 E HA -0.078 4.272 4.350 0.000 0.000 0.195 195 E C -0.712 175.742 176.600 -0.243 0.000 1.029 195 E CA 0.000 56.151 56.400 -0.415 0.000 0.865 195 E CB 0.135 29.360 29.700 -0.792 0.000 0.833 195 E HN 0.103 nan 8.360 nan 0.000 0.510 196 D N 2.165 122.518 120.400 -0.079 0.000 2.802 196 D HA -0.204 4.436 4.640 0.000 0.000 0.229 196 D C -0.671 175.600 176.300 -0.049 0.000 1.203 196 D CA 0.875 54.859 54.000 -0.027 0.000 0.712 196 D CB -0.999 39.813 40.800 0.020 0.000 0.973 196 D HN 0.463 nan 8.370 nan 0.000 0.407 197 Q N -0.160 119.602 119.800 -0.063 0.000 2.227 197 Q HA 0.506 4.846 4.340 0.000 0.000 0.245 197 Q C 0.374 176.377 176.000 0.005 0.000 0.926 197 Q CA -0.557 55.218 55.803 -0.047 0.000 0.895 197 Q CB 1.531 30.238 28.738 -0.051 0.000 1.230 197 Q HN 0.232 nan 8.270 nan 0.000 0.450 198 I N 2.246 122.836 120.570 0.033 0.000 2.410 198 I HA 0.259 4.429 4.170 0.000 0.000 0.286 198 I C -0.231 175.892 176.117 0.011 0.000 1.009 198 I CA -0.375 60.927 61.300 0.003 0.000 1.111 198 I CB 1.316 39.348 38.000 0.053 0.000 1.262 198 I HN 0.478 nan 8.210 nan 0.000 0.443 199 T N 6.498 121.000 114.554 -0.087 0.000 2.875 199 T HA 0.595 4.945 4.350 0.000 0.000 0.284 199 T C -0.454 174.130 174.700 -0.192 0.000 0.995 199 T CA -0.127 61.976 62.100 0.006 0.000 1.060 199 T CB 0.820 69.697 68.868 0.016 0.000 0.967 199 T HN 0.158 nan 8.240 nan 0.000 0.476 200 F N 3.658 123.660 119.950 0.087 0.000 2.366 200 F HA 0.357 4.884 4.527 0.000 0.000 0.366 200 F C -2.278 173.550 175.800 0.047 0.000 1.096 200 F CA -2.589 55.440 58.000 0.048 0.000 1.060 200 F CB 1.529 40.527 39.000 -0.002 0.000 1.282 200 F HN 0.277 nan 8.300 nan 0.000 0.450 201 P HA 0.221 nan 4.420 nan 0.000 0.271 201 P C 0.769 177.954 177.300 -0.192 0.000 1.233 201 P CA 0.566 63.650 63.100 -0.027 0.000 0.764 201 P CB 1.006 32.672 31.700 -0.056 0.000 0.825 202 G N 2.375 111.019 108.800 -0.260 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 0.550 175.360 174.900 -0.149 0.000 0.982 202 G CA 0.209 45.134 45.100 -0.292 0.000 0.641 202 G HN 0.986 nan 8.290 nan 0.000 0.527 203 G N -0.885 107.896 108.800 -0.032 0.000 2.681 203 G HA2 0.118 4.079 3.960 0.000 0.000 0.220 203 G HA3 0.118 4.079 3.960 0.000 0.000 0.220 203 G C -0.350 174.564 174.900 0.022 0.000 1.353 203 G CA -0.065 45.052 45.100 0.028 0.000 0.872 203 G HN 1.408 nan 8.290 nan 0.000 0.557 204 I N 0.485 121.075 120.570 0.032 0.000 2.499 204 I HA 0.407 4.577 4.170 0.000 0.000 0.288 204 I C 0.720 176.892 176.117 0.091 0.000 1.048 204 I CA -0.832 60.487 61.300 0.031 0.000 1.062 204 I CB 1.979 39.947 38.000 -0.053 0.000 1.238 204 I HN 0.515 nan 8.210 nan 0.000 0.426 205 R N 6.259 126.865 120.500 0.177 0.000 2.641 205 R HA 0.181 4.521 4.340 0.000 0.000 0.269 205 R C -1.397 174.860 176.300 -0.072 0.000 1.074 205 R CA -1.287 54.829 56.100 0.027 0.000 1.133 205 R CB 0.531 30.832 30.300 0.001 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 0.656 177.827 177.300 -0.216 0.000 1.148 206 P CA 1.318 64.294 63.100 -0.207 0.000 0.803 206 P CB 0.088 31.663 31.700 -0.208 0.000 0.782 207 E N -0.396 119.589 120.200 -0.357 0.000 2.409 207 E HA -0.134 4.216 4.350 0.000 0.000 0.198 207 E C 0.786 177.128 176.600 -0.430 0.000 1.024 207 E CA 0.808 56.939 56.400 -0.448 0.000 0.861 207 E CB -0.850 28.500 29.700 -0.584 0.000 0.788 207 E HN 0.254 nan 8.360 nan 0.000 0.521 208 F N 1.047 121.044 119.950 0.079 0.000 2.727 208 F HA 0.354 4.881 4.527 0.000 0.000 0.302 208 F C 0.872 176.878 175.800 0.344 0.000 1.097 208 F CA -0.393 57.739 58.000 0.221 0.000 1.330 208 F CB 0.196 39.244 39.000 0.081 0.000 1.084 208 F HN -0.134 nan 8.300 nan 0.000 0.578 209 I N 0.383 121.146 120.570 0.321 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 1.643 39.700 38.000 0.094 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 0.023 4.363 4.340 0.000 0.000 0.222 210 R C 0.567 176.683 176.300 -0.308 0.000 1.107 210 R CA 1.153 56.884 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 -2.554 113.092 115.700 -0.091 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 0.231 114.863 114.554 0.130 0.000 2.942 212 T HA 0.589 4.939 4.350 0.000 0.000 0.327 212 T C -2.334 172.382 174.700 0.027 0.000 1.360 212 T CA -0.388 61.613 62.100 -0.165 0.000 1.055 212 T CB 0.917 69.339 68.868 -0.743 0.000 1.261 212 T HN 0.520 nan 8.240 nan 0.000 0.485 213 Y N 2.185 122.395 120.300 -0.149 0.000 2.330 213 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 213 Y C 0.587 176.356 175.900 -0.218 0.000 1.036 213 Y CA -1.596 56.360 58.100 -0.240 0.000 1.125 213 Y CB 1.312 39.499 38.460 -0.456 0.000 1.194 213 Y HN 0.629 nan 8.280 nan 0.000 0.469 214 E N 3.620 123.805 120.200 -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 -0.292 0.000 0.954 214 E CA -0.400 55.908 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 2.355 122.597 120.300 -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 0.093 0.000 1.208 215 Y HN 0.498 nan 8.280 nan 0.000 0.458 216 H N 2.143 121.278 119.070 0.108 0.000 2.727 216 H HA 0.250 4.806 4.556 0.000 0.000 0.330 216 H C -0.506 174.861 175.328 0.064 0.000 0.986 216 H CA -1.123 54.958 56.048 0.054 0.000 1.251 216 H CB 0.898 30.676 29.762 0.026 0.000 1.493 216 H HN 0.819 nan 8.280 nan 0.000 0.515 217 N N 2.287 121.076 118.700 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 0.367 53.465 53.050 0.080 0.000 0.707 217 N CB -0.735 37.791 38.487 0.066 0.000 1.043 217 N HN 1.094 nan 8.380 nan 0.000 0.553 218 G N -1.374 107.482 108.800 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 -0.357 174.657 174.900 0.189 0.000 0.977 218 G CA 0.479 45.606 45.100 0.045 0.000 0.652 218 G HN 0.424 nan 8.290 nan 0.000 0.531 219 E N -0.041 120.308 120.200 0.248 0.000 2.199 219 E HA 0.535 4.885 4.350 0.000 0.000 0.269 219 E C 0.580 177.251 176.600 0.118 0.000 0.899 219 E CA -0.867 55.644 56.400 0.185 0.000 0.772 219 E CB 1.494 31.236 29.700 0.071 0.000 1.155 219 E HN 0.367 nan 8.360 nan 0.000 0.408 220 I N 2.469 122.997 120.570 -0.070 0.000 2.533 220 I HA -0.053 4.117 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 0.020 61.077 61.300 -0.405 0.000 1.412 220 I CB 0.415 38.068 38.000 -0.578 0.000 1.396 220 I HN 0.349 nan 8.210 nan 0.000 0.543 221 V N 2.779 122.477 119.914 -0.359 0.000 3.604 221 V HA 0.417 4.537 4.120 0.000 0.000 0.277 221 V C 0.449 176.361 176.094 -0.303 0.000 1.399 221 V CA -0.094 62.002 62.300 -0.339 0.000 1.034 221 V CB 0.075 31.581 31.823 -0.528 0.000 0.824 221 V HN 0.878 nan 8.190 nan 0.000 0.439 222 R N -0.294 120.022 120.500 -0.306 0.000 2.664 222 R HA 0.648 4.988 4.340 0.000 0.000 0.260 222 R C -2.274 173.870 176.300 -0.261 0.000 1.062 222 R CA -0.687 55.225 56.100 -0.313 0.000 0.902 222 R CB 2.031 32.118 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 0.399 4.569 4.170 0.000 0.000 0.288 223 I C -1.034 174.951 176.117 -0.221 0.000 0.999 223 I CA -0.481 60.757 61.300 -0.104 0.000 1.129 223 I CB 1.451 39.423 38.000 -0.047 0.000 1.288 223 I HN 0.470 nan 8.210 nan 0.000 0.444 224 W N 7.008 128.303 121.300 -0.008 0.000 2.478 224 W HA 0.549 5.209 4.660 -0.000 0.000 0.318 224 W C -0.482 176.064 176.519 0.045 0.000 1.062 224 W CA -0.550 56.813 57.345 0.030 0.000 1.210 224 W CB 1.210 30.720 29.460 0.083 0.000 1.325 224 W HN 0.090 nan 8.180 nan 0.000 0.496 225 I N 3.626 124.269 120.570 0.121 0.000 2.377 225 I HA 0.123 4.293 4.170 0.000 0.000 0.293 225 I C -0.194 175.938 176.117 0.026 0.000 0.987 225 I CA -1.132 60.111 61.300 -0.095 0.000 1.185 225 I CB 1.313 38.952 38.000 -0.602 0.000 1.341 225 I HN 0.391 nan 8.210 nan 0.000 0.455 226 N N 8.540 127.092 118.700 -0.247 0.000 2.469 226 N HA 0.296 5.036 4.740 0.000 0.000 0.239 226 N C -1.997 173.518 175.510 0.009 0.000 1.053 226 N CA -2.066 50.726 53.050 -0.430 0.000 0.937 226 N CB 1.424 39.291 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 0.069 177.479 177.300 0.184 0.000 1.147 227 P CA 0.916 64.183 63.100 0.277 0.000 0.790 227 P CB 0.308 32.212 31.700 0.339 0.000 0.780 228 N N -1.057 117.725 118.700 0.137 0.000 2.314 228 N HA 0.018 4.758 4.740 0.000 0.000 0.200 228 N C 0.161 175.679 175.510 0.012 0.000 1.135 228 N CA -0.150 52.940 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 0.160 nan 8.380 nan 0.000 0.478 229 F N 1.657 121.552 119.950 -0.091 0.000 2.607 229 F HA -0.040 4.487 4.527 0.000 0.000 0.374 229 F C 1.690 177.450 175.800 -0.066 0.000 1.104 229 F CA -0.727 57.215 58.000 -0.097 0.000 1.296 229 F CB 0.606 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 3.940 123.966 120.570 -0.906 0.000 2.290 230 I HA -0.311 3.859 4.170 0.000 0.000 0.253 230 I C 0.826 176.612 176.117 -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 36.701 38.000 -0.588 0.000 1.060 230 I HN 0.709 nan 8.210 nan 0.000 0.428 231 N N -0.369 117.885 118.700 -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 -1.279 51.638 53.050 -0.220 0.000 0.820 231 N CB 1.055 39.467 38.487 -0.126 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 1.122 178.499 177.300 0.130 0.000 1.148 232 P CA 0.923 64.110 63.100 0.145 0.000 0.779 232 P CB 0.137 31.889 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 1.675 176.321 174.600 0.078 0.000 0.996 233 S CA 1.409 59.649 58.200 0.067 0.000 0.942 233 S CB -1.744 61.477 63.200 0.036 0.000 0.768 233 S HN 0.317 nan 8.310 nan 0.000 0.520 234 T N -0.368 114.251 114.554 0.108 0.000 3.107 234 T HA 0.335 4.685 4.350 0.000 0.000 0.249 234 T C 1.552 176.302 174.700 0.085 0.000 1.096 234 T CA -0.125 62.025 62.100 0.082 0.000 1.012 234 T CB -0.631 68.276 68.868 0.065 0.000 0.977 234 T HN 0.354 nan 8.240 nan 0.000 0.527 235 L N 1.069 122.369 121.223 0.129 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 0.105 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 -0.473 118.294 118.700 0.111 0.000 2.512 236 N HA -0.130 4.611 4.740 0.000 0.000 0.183 236 N C 0.865 176.416 175.510 0.070 0.000 1.073 236 N CA 0.445 53.555 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 0.033 0.000 0.911 237 D HN -0.017 nan 8.370 nan 0.000 0.528 238 V N 2.225 122.167 119.914 0.046 0.000 2.493 238 V HA 0.024 4.144 4.120 0.000 0.000 0.292 238 V C 0.897 177.036 176.094 0.075 0.000 1.016 238 V CA -0.112 62.217 62.300 0.047 0.000 1.097 238 V CB 0.530 32.355 31.823 0.004 0.000 0.947 238 V HN 0.133 nan 8.190 nan 0.000 0.479 239 S N 3.850 119.617 115.700 0.111 0.000 2.687 239 S HA 0.970 5.440 4.470 0.000 0.000 0.283 239 S C 0.082 174.792 174.600 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 65.382 63.200 0.141 0.000 1.026 239 S HN 1.407 nan 8.310 nan 0.000 0.541 240 G N -0.006 108.853 108.800 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 -3.440 171.430 174.900 -0.050 0.000 1.413 240 G CA -0.956 44.141 45.100 -0.005 0.000 0.817 240 G HN 0.659 nan 8.290 nan 0.000 0.546 241 P HA 0.356 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 -0.241 62.809 63.100 -0.083 0.000 0.793 241 P CB 0.476 32.106 31.700 -0.117 0.000 0.984 242 S N 0.295 115.967 115.700 -0.046 0.000 2.586 242 S HA 0.281 4.751 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 -0.442 57.737 58.200 -0.035 0.000 1.035 242 S CB 0.303 63.492 63.200 -0.018 0.000 0.962 242 S HN 0.550 nan 8.310 nan 0.000 0.512 243 N N -0.413 118.262 118.700 -0.041 0.000 2.776 243 N HA -0.155 4.585 4.740 0.000 0.000 0.249 243 N C -1.148 174.321 175.510 -0.069 0.000 1.111 243 N CA 0.552 53.575 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 0.329 120.845 120.570 -0.091 0.000 2.392 244 I HA 0.180 4.350 4.170 0.000 0.000 0.295 244 I C 0.706 176.744 176.117 -0.133 0.000 0.985 244 I CA -0.605 60.618 61.300 -0.129 0.000 1.221 244 I CB 1.535 39.429 38.000 -0.176 0.000 1.366 244 I HN 0.168 nan 8.210 nan 0.000 0.467 245 S N 6.330 121.940 115.700 -0.150 0.000 2.673 245 S HA -0.046 4.424 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 0.206 58.307 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 4.775 125.067 120.400 -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 -0.745 55.415 56.287 -0.212 0.000 0.834 246 K CB 1.165 33.597 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 -0.208 0.000 1.043 247 V CA -0.836 61.264 62.300 -0.333 0.000 0.888 247 V CB 1.393 32.729 31.823 -0.813 0.000 0.995 247 V HN 0.628 nan 8.190 nan 0.000 0.429 248 F N 3.100 123.117 119.950 0.113 0.000 2.404 248 F HA 0.326 4.853 4.527 0.000 0.000 0.358 248 F C 0.222 176.261 175.800 0.399 0.000 1.120 248 F CA -0.065 58.091 58.000 0.259 0.000 1.144 248 F CB 0.666 39.786 39.000 0.199 0.000 1.133 248 F HN 0.614 nan 8.300 nan 0.000 0.495 249 W N 5.825 127.382 121.300 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 0.155 57.769 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 -0.739 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 0.676 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 0.815 120.392 120.200 -1.038 0.000 2.568 251 E HA -0.098 4.252 4.350 0.000 0.000 0.262 251 E C -0.316 176.177 176.600 -0.179 0.000 0.961 251 E CA 0.860 56.977 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 0.828 nan 8.360 nan 0.000 0.467 252 N N 1.259 119.936 118.700 -0.040 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 -0.018 0.000 1.103 252 N CA 0.114 53.175 53.050 0.018 0.000 0.707 252 N CB -0.958 37.550 38.487 0.035 0.000 1.043 252 N HN 0.492 nan 8.380 nan 0.000 0.553 253 H N 1.147 120.053 119.070 -0.273 0.000 3.001 253 H HA 0.042 4.598 4.556 0.000 0.000 0.334 253 H C 1.530 176.862 175.328 0.008 0.000 1.034 253 H CA 1.465 57.324 56.048 -0.316 0.000 1.420 253 H CB 0.899 30.469 29.762 -0.320 0.000 1.405 253 H HN 0.382 nan 8.280 nan 0.000 0.593 254 S N 2.909 118.603 115.700 -0.010 0.000 2.419 254 S HA -0.165 4.305 4.470 0.000 0.000 0.235 254 S C 1.126 175.908 174.600 0.304 0.000 1.019 254 S CA 1.605 59.889 58.200 0.141 0.000 0.982 254 S CB 0.044 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 0.362 120.918 120.200 0.593 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 0.352 109.363 108.800 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 -0.014 118.718 118.700 0.054 0.000 2.197 257 N HA 0.095 4.835 4.740 0.000 0.000 0.228 257 N C 0.253 175.809 175.510 0.076 0.000 1.212 257 N CA -0.529 52.539 53.050 0.030 0.000 0.883 257 N CB 0.562 39.079 38.487 0.050 0.000 1.107 257 N HN 0.076 nan 8.380 nan 0.000 0.519 271 N N 5.241 123.662 118.700 -0.465 0.000 2.527 271 N HA 0.160 4.900 4.740 0.000 0.000 0.236 271 N C 0.591 175.648 175.510 -0.754 0.000 0.999 271 N CA -0.038 52.761 53.050 -0.418 0.000 0.935 271 N CB 1.251 39.683 38.487 -0.092 0.000 1.132 271 N HN 0.890 nan 8.380 nan 0.000 0.511 272 Q N 1.229 120.546 119.800 -0.805 0.000 2.364 272 Q HA -0.099 4.241 4.340 0.000 0.000 0.209 272 Q C -0.615 175.345 176.000 -0.067 0.000 0.977 272 Q CA 1.182 56.700 55.803 -0.476 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 -0.242 120.142 120.400 -0.026 0.000 2.363 273 D HA 0.068 4.708 4.640 0.000 0.000 0.214 273 D C 0.795 177.168 176.300 0.122 0.000 1.093 273 D CA -0.242 53.804 54.000 0.077 0.000 0.837 273 D CB -0.151 40.705 40.800 0.093 0.000 0.948 273 D HN 0.164 nan 8.370 nan 0.000 0.507 274 F N 1.744 121.687 119.950 -0.012 0.000 2.126 274 F HA -0.160 4.367 4.527 0.000 0.000 0.299 274 F C 0.967 176.847 175.800 0.134 0.000 1.096 274 F CA 1.155 59.183 58.000 0.046 0.000 1.255 274 F CB 0.264 39.279 39.000 0.024 0.000 0.997 274 F HN -0.186 nan 8.300 nan 0.000 0.479 278 A N 5.346 127.663 122.820 -0.838 0.000 1.896 278 A HA -0.089 4.231 4.320 0.000 0.000 0.220 278 A C -1.049 176.072 177.584 -0.771 0.000 1.206 278 A CA 2.462 54.012 52.037 -0.811 0.000 0.647 278 A CB -1.868 16.629 19.000 -0.839 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 0.258 177.296 177.300 -0.435 0.000 1.151 279 P CA 0.902 63.517 63.100 -0.809 0.000 0.770 279 P CB -0.190 30.981 31.700 -0.882 0.000 0.786 280 N N -0.634 117.790 118.700 -0.459 0.000 2.370 280 N HA 0.172 4.912 4.740 0.000 0.000 0.198 280 N C 0.963 176.063 175.510 -0.683 0.000 1.156 280 N CA 0.423 53.255 53.050 -0.363 0.000 0.839 280 N CB 0.265 38.511 38.487 -0.403 0.000 0.989 280 N HN 0.152 nan 8.380 nan 0.000 0.468 281 G N -0.436 107.791 108.800 -0.955 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 -1.710 172.431 174.900 -1.265 0.000 1.292 281 G CA -0.639 43.469 45.100 -1.655 0.000 0.811 281 G HN 0.151 nan 8.290 nan 0.000 0.482 282 E N -1.857 117.458 120.200 -1.474 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 0.823 30.346 29.700 -0.294 0.000 1.381 282 E HN 0.442 nan 8.360 nan 0.000 0.436 283 I N 2.515 122.956 120.570 -0.215 0.000 2.308 283 I HA 0.176 4.346 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 -1.866 59.373 61.300 -0.102 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 -0.459 176.803 177.300 -0.064 0.000 1.150 284 P CA 1.279 64.311 63.100 -0.113 0.000 0.814 284 P CB 0.068 31.686 31.700 -0.136 0.000 0.787 285 N N -2.726 115.948 118.700 -0.044 0.000 3.395 285 N HA 0.112 4.852 4.740 0.000 0.000 0.293 285 N C -0.740 174.765 175.510 -0.008 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 -0.890 117.810 118.700 -0.001 0.000 2.338 286 N HA 0.233 4.973 4.740 0.000 0.000 0.251 286 N C -1.005 174.510 175.510 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 0.704 119.407 118.700 0.006 0.000 2.444 287 N HA 0.152 4.892 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 -0.058 52.998 53.050 0.010 0.000 0.933 287 N CB 1.176 39.666 38.487 0.006 0.000 1.143 287 N HN 0.122 nan 8.380 nan 0.000 0.453 288 L N 1.091 122.327 121.223 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 0.031 0.000 1.182 288 L CA -0.434 54.422 54.840 0.027 0.000 0.858 288 L CB 0.269 42.348 42.059 0.033 0.000 1.120 288 L HN 0.295 nan 8.230 nan 0.000 0.474 289 L N 4.746 125.991 121.223 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 0.058 0.000 1.316 289 L CA 0.311 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 -1.359 117.366 118.700 0.042 0.000 2.200 290 N HA 0.084 4.824 4.740 0.000 0.000 0.224 290 N C -0.185 175.334 175.510 0.016 0.000 1.179 290 N CA -0.380 52.690 53.050 0.033 0.000 0.877 290 N CB -0.111 38.396 38.487 0.033 0.000 1.072 290 N HN 0.407 nan 8.380 nan 0.000 0.519 291 N N -0.210 118.500 118.700 0.016 0.000 2.813 291 N HA 0.253 4.993 4.740 0.000 0.000 0.320 291 N C -0.148 175.356 175.510 -0.010 0.000 1.315 291 N CA -0.837 52.215 53.050 0.004 0.000 0.871 291 N CB -0.007 38.487 38.487 0.012 0.000 1.241 291 N HN -0.022 nan 8.380 nan 0.000 0.602 292 N N -1.640 117.052 118.700 -0.013 0.000 2.398 292 N HA 0.035 4.775 4.740 0.000 0.000 0.188 292 N C -0.233 175.300 175.510 0.038 0.000 1.122 292 N CA -0.113 52.919 53.050 -0.030 0.000 0.866 292 N CB 0.171 38.632 38.487 -0.044 0.000 0.970 292 N HN 0.618 nan 8.380 nan 0.000 0.462 293 S N 0.125 115.869 115.700 0.074 0.000 2.767 293 S HA 0.363 4.833 4.470 0.000 0.000 0.300 293 S C 0.412 175.117 174.600 0.175 0.000 1.123 293 S CA -0.844 57.428 58.200 0.120 0.000 0.992 293 S CB 1.002 64.231 63.200 0.049 0.000 1.138 293 S HN 0.111 nan 8.310 nan 0.000 0.550 294 L N -1.172 120.099 121.223 0.080 0.000 2.741 294 L HA 0.546 4.886 4.340 0.000 0.000 0.237 294 L C 0.252 177.120 176.870 -0.003 0.000 1.178 294 L CA -0.278 54.576 54.840 0.024 0.000 0.973 294 L CB -1.843 40.045 42.059 -0.285 0.000 1.255 294 L HN 0.875 nan 8.230 nan 0.000 0.498 295 N N -1.158 117.544 118.700 0.004 0.000 2.747 295 N HA -0.143 4.597 4.740 0.000 0.000 0.249 295 N C -0.636 174.841 175.510 -0.055 0.000 1.107 295 N CA 0.419 53.460 53.050 -0.014 0.000 0.707 295 N CB -0.812 37.677 38.487 0.004 0.000 1.054 295 N HN 0.282 nan 8.380 nan 0.000 0.555 296 V N 1.535 121.401 119.914 -0.080 0.000 2.487 296 V HA 0.411 4.531 4.120 0.000 0.000 0.298 296 V C 0.617 176.664 176.094 -0.077 0.000 1.028 296 V CA -0.672 61.566 62.300 -0.104 0.000 0.860 296 V CB 1.842 33.567 31.823 -0.164 0.000 0.991 296 V HN 0.114 nan 8.190 nan 0.000 0.427 297 I N 4.836 125.366 120.570 -0.068 0.000 2.683 297 I HA 0.056 4.226 4.170 0.000 0.000 0.286 297 I C 0.865 176.950 176.117 -0.055 0.000 1.175 297 I CA 0.255 61.524 61.300 -0.053 0.000 1.429 297 I CB 0.336 38.307 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