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_K 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 -0.411 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 0.693 116.084 115.700 -0.514 0.000 2.593 34 S HA 0.042 4.512 4.470 0.000 0.000 0.303 34 S C -2.411 171.767 174.600 -0.704 0.000 1.267 34 S CA -0.369 57.324 58.200 -0.846 0.000 1.047 34 S CB -0.047 62.925 63.200 -0.381 0.000 0.777 34 S HN 0.183 nan 8.310 nan 0.000 0.498 35 P HA 0.328 nan 4.420 nan 0.000 0.278 35 P C 0.339 177.475 177.300 -0.273 0.000 1.238 35 P CA -0.679 62.102 63.100 -0.532 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 0.562 177.136 176.600 -0.043 0.000 1.050 36 K CA 1.608 57.834 56.287 -0.102 0.000 0.935 36 K CB -0.510 31.940 32.500 -0.083 0.000 0.715 36 K HN 0.688 nan 8.250 nan 0.000 0.439 37 D N -1.036 119.358 120.400 -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 0.164 0.000 1.067 37 D CA -0.820 53.211 54.000 0.052 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 -1.226 117.572 118.700 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 0.122 0.000 1.141 38 N CA -0.065 53.104 53.050 0.198 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 0.464 115.118 114.554 0.167 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 0.107 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 0.076 0.000 0.861 39 T HN 0.659 nan 8.240 nan 0.000 0.456 40 W N 2.995 124.260 121.300 -0.059 0.000 2.364 40 W HA 0.003 4.663 4.660 0.000 0.000 0.281 40 W C 1.321 177.812 176.519 -0.047 0.000 1.219 40 W CA 0.721 58.023 57.345 -0.072 0.000 1.220 40 W CB -1.072 28.345 29.460 -0.072 0.000 1.127 40 W HN 0.432 nan 8.180 nan 0.000 0.556 41 I N -1.480 118.731 120.570 -0.599 0.000 3.936 41 I HA 0.273 4.444 4.170 0.000 0.000 0.330 41 I C 1.731 177.684 176.117 -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 37.174 38.000 -0.907 0.000 1.115 41 I HN -0.104 nan 8.210 nan 0.000 0.424 42 Q N 1.731 121.436 119.800 -0.159 0.000 2.364 42 Q HA 0.029 4.369 4.340 0.000 0.000 0.207 42 Q C 2.221 178.184 176.000 -0.062 0.000 0.970 42 Q CA 1.400 57.148 55.803 -0.091 0.000 0.888 42 Q CB 0.185 28.889 28.738 -0.057 0.000 0.951 42 Q HN 0.782 nan 8.270 nan 0.000 0.469 43 A N 0.527 123.290 122.820 -0.094 0.000 2.208 43 A HA 0.308 4.628 4.320 0.000 0.000 0.209 43 A C 0.963 178.586 177.584 0.065 0.000 1.161 43 A CA 0.321 52.301 52.037 -0.095 0.000 0.782 43 A CB -0.163 18.684 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 -0.091 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 1.701 117.347 115.700 -0.090 0.000 2.388 45 S HA 0.076 4.546 4.470 0.000 0.000 0.223 45 S C 0.864 175.372 174.600 -0.153 0.000 1.034 45 S CA 0.392 58.545 58.200 -0.079 0.000 0.963 45 S CB -0.334 62.835 63.200 -0.052 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 -0.752 0.000 1.266 46 L CA -0.099 54.383 54.840 -0.596 0.000 1.162 46 L CB -0.054 41.480 42.059 -0.876 0.000 1.375 46 L HN 0.431 nan 8.230 nan 0.000 0.420 47 T N -2.611 111.716 114.554 -0.377 0.000 2.849 47 T HA -0.206 4.144 4.350 0.000 0.000 0.270 47 T C 1.561 176.161 174.700 -0.166 0.000 1.066 47 T CA 0.821 62.794 62.100 -0.211 0.000 1.130 47 T CB -0.255 68.584 68.868 -0.049 0.000 0.864 47 T HN 0.747 nan 8.240 nan 0.000 0.481 48 W N 1.273 122.555 121.300 -0.031 0.000 2.468 48 W HA 0.290 4.950 4.660 0.000 0.000 0.262 48 W C 0.735 177.230 176.519 -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 28.374 29.460 -0.026 0.000 1.124 48 W HN 0.239 nan 8.180 nan 0.000 0.597 54 S N 1.922 117.769 115.700 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 59.926 58.200 0.200 0.000 0.988 54 S CB -0.487 62.776 63.200 0.106 0.000 0.838 54 S HN 0.516 nan 8.310 nan 0.000 0.462 55 L N 1.703 123.032 121.223 0.177 0.000 2.046 55 L HA -0.006 4.335 4.340 0.000 0.000 0.208 55 L C 2.019 178.998 176.870 0.182 0.000 1.077 55 L CA 1.540 56.470 54.840 0.150 0.000 0.747 55 L CB -0.847 41.282 42.059 0.118 0.000 0.896 55 L HN 0.297 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 0.357 0.000 1.077 56 L CA 1.955 56.954 54.840 0.266 0.000 0.747 56 L CB -1.031 41.167 42.059 0.231 0.000 0.896 56 L HN 0.468 nan 8.230 nan 0.000 0.432 57 Y N -0.310 120.194 120.300 0.339 0.000 2.224 57 Y HA -0.269 4.282 4.550 0.000 0.000 0.289 57 Y C 2.505 178.435 175.900 0.050 0.000 1.146 57 Y CA 1.940 60.122 58.100 0.136 0.000 1.182 57 Y CB -0.041 38.354 38.460 -0.107 0.000 0.983 57 Y HN 0.335 nan 8.280 nan 0.000 0.524 58 Q N -0.430 119.451 119.800 0.136 0.000 2.016 58 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 58 Q C 2.321 178.301 176.000 -0.032 0.000 0.978 58 Q CA 1.269 57.093 55.803 0.034 0.000 0.833 58 Q CB -0.854 27.936 28.738 0.086 0.000 0.895 58 Q HN 0.447 nan 8.270 nan 0.000 0.427 59 L N 0.941 122.181 121.223 0.028 0.000 2.051 59 L HA -0.194 4.146 4.340 0.000 0.000 0.214 59 L C 2.200 179.065 176.870 -0.008 0.000 1.076 59 L CA 1.606 56.461 54.840 0.024 0.000 0.758 59 L CB -0.741 41.360 42.059 0.069 0.000 0.890 59 L HN 0.178 nan 8.230 nan 0.000 0.433 60 I N -2.170 118.394 120.570 -0.010 0.000 2.277 60 I HA -0.229 3.941 4.170 0.000 0.000 0.243 60 I C 2.362 178.384 176.117 -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 37.689 38.000 0.074 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 2.081 176.560 174.600 -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 -0.572 0.000 0.808 61 S HN 0.652 nan 8.310 nan 0.000 0.478 62 T N -0.405 114.060 114.554 -0.149 0.000 3.072 62 T HA 0.070 4.420 4.350 0.000 0.000 0.266 62 T C 1.342 175.972 174.700 -0.116 0.000 1.127 62 T CA 0.540 62.578 62.100 -0.104 0.000 1.107 62 T CB -0.095 68.734 68.868 -0.065 0.000 0.910 62 T HN 0.088 nan 8.240 nan 0.000 0.513 63 R N 0.689 121.094 120.500 -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 -0.181 0.000 0.976 63 R CA -0.101 55.865 56.100 -0.223 0.000 1.081 63 R CB -0.056 29.976 30.300 -0.448 0.000 1.215 63 R HN 0.520 nan 8.270 nan 0.000 0.546 64 I N 2.499 122.985 120.570 -0.139 0.000 2.420 64 I HA 0.275 4.445 4.170 0.000 0.000 0.282 64 I C -2.267 173.730 176.117 -0.200 0.000 1.019 64 I CA -2.244 58.987 61.300 -0.115 0.000 1.130 64 I CB 1.866 39.837 38.000 -0.048 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 0.737 177.693 177.300 -0.574 0.000 1.195 65 P CA 0.107 62.878 63.100 -0.549 0.000 0.768 65 P CB 0.734 31.712 31.700 -1.203 0.000 0.838 66 S N 1.735 117.245 115.700 -0.317 0.000 2.420 66 S HA -0.189 4.281 4.470 0.000 0.000 0.237 66 S C 1.398 175.891 174.600 -0.178 0.000 1.023 66 S CA 1.540 59.637 58.200 -0.172 0.000 0.991 66 S CB -0.966 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 1.148 121.020 119.950 -0.131 0.000 2.407 67 F HA 0.380 4.907 4.527 0.000 0.000 0.299 67 F C 2.136 177.655 175.800 -0.468 0.000 1.097 67 F CA 0.181 58.031 58.000 -0.249 0.000 1.422 67 F CB -0.826 38.033 39.000 -0.234 0.000 1.067 67 F HN 0.133 nan 8.300 nan 0.000 0.539 68 A N -0.512 121.886 122.820 -0.704 0.000 1.898 68 A HA 0.090 4.410 4.320 0.000 0.000 0.214 68 A C 1.529 179.104 177.584 -0.015 0.000 1.183 68 A CA 1.114 52.952 52.037 -0.331 0.000 0.622 68 A CB -0.677 18.212 19.000 -0.185 0.000 0.824 68 A HN 0.294 nan 8.150 nan 0.000 0.444 69 S N -0.373 115.255 115.700 -0.119 0.000 2.130 69 S HA 0.459 4.929 4.470 0.000 0.000 0.165 69 S C -2.097 172.422 174.600 -0.135 0.000 1.677 69 S CA -1.355 56.754 58.200 -0.151 0.000 1.227 69 S CB 0.562 63.608 63.200 -0.257 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 0.215 70 P C 0.312 177.576 177.300 -0.060 0.000 1.157 70 P CA 1.483 64.546 63.100 -0.062 0.000 0.874 70 P CB 0.017 31.695 31.700 -0.037 0.000 0.790 71 N N -1.458 117.202 118.700 -0.067 0.000 2.270 71 N HA 0.318 5.058 4.740 0.000 0.000 0.198 71 N C 0.645 176.117 175.510 -0.064 0.000 1.117 71 N CA 0.499 53.516 53.050 -0.055 0.000 0.845 71 N CB 0.262 38.725 38.487 -0.040 0.000 0.980 71 N HN 0.142 nan 8.380 nan 0.000 0.486 72 G N 0.539 109.282 108.800 -0.096 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 -0.581 174.230 174.900 -0.148 0.000 1.370 72 G CA -0.940 44.105 45.100 -0.091 0.000 0.856 72 G HN 0.122 nan 8.290 nan 0.000 0.538 73 L N 1.476 122.622 121.223 -0.129 0.000 2.453 73 L HA 0.300 4.641 4.340 0.000 0.000 0.272 73 L C 1.315 178.123 176.870 -0.104 0.000 1.182 73 L CA -0.473 54.261 54.840 -0.176 0.000 0.858 73 L CB 0.691 42.671 42.059 -0.133 0.000 1.120 73 L HN 0.766 nan 8.230 nan 0.000 0.474 77 E N 1.166 121.440 120.200 0.124 0.000 2.263 77 E HA 0.278 4.628 4.350 0.000 0.000 0.264 77 E C -0.829 175.878 176.600 0.177 0.000 0.923 77 E CA -0.715 55.747 56.400 0.103 0.000 0.802 77 E CB 1.812 31.568 29.700 0.093 0.000 1.228 77 E HN 0.485 nan 8.360 nan 0.000 0.417 78 Q N -0.222 119.613 119.800 0.059 0.000 2.487 78 Q HA -0.222 4.118 4.340 0.000 0.000 0.279 78 Q C 0.760 176.571 176.000 -0.314 0.000 1.228 78 Q CA 0.887 56.665 55.803 -0.042 0.000 0.873 78 Q CB -1.841 26.932 28.738 0.057 0.000 1.260 78 Q HN 0.776 nan 8.270 nan 0.000 0.471 79 T N -3.179 111.277 114.554 -0.164 0.000 3.067 79 T HA 0.253 4.603 4.350 0.000 0.000 0.261 79 T C 0.608 175.226 174.700 -0.137 0.000 1.110 79 T CA 0.478 62.470 62.100 -0.180 0.000 1.113 79 T CB 0.324 69.198 68.868 0.010 0.000 0.917 79 T HN 0.251 nan 8.240 nan 0.000 0.499 80 I N 1.428 121.937 120.570 -0.102 0.000 2.603 80 I HA 0.415 4.585 4.170 0.000 0.000 0.300 80 I C -0.817 175.260 176.117 -0.066 0.000 1.017 80 I CA -0.980 60.282 61.300 -0.064 0.000 1.098 80 I CB 2.101 40.081 38.000 -0.033 0.000 1.279 80 I HN -0.060 nan 8.210 nan 0.000 0.437 81 D N 2.545 122.916 120.400 -0.047 0.000 2.456 81 D HA 0.128 4.769 4.640 0.000 0.000 0.219 81 D C 1.194 177.481 176.300 -0.023 0.000 1.126 81 D CA -0.150 53.828 54.000 -0.037 0.000 0.890 81 D CB 0.903 41.684 40.800 -0.032 0.000 1.025 81 D HN 0.546 nan 8.370 nan 0.000 0.511 82 S N 3.514 119.202 115.700 -0.020 0.000 2.428 82 S HA -0.278 4.192 4.470 0.000 0.000 0.240 82 S C 1.465 176.059 174.600 -0.010 0.000 1.036 82 S CA 0.893 59.085 58.200 -0.013 0.000 1.009 82 S CB -0.173 63.021 63.200 -0.010 0.000 0.803 82 S HN 0.493 nan 8.310 nan 0.000 0.486 83 N N 1.164 119.858 118.700 -0.010 0.000 2.416 83 N HA 0.012 4.752 4.740 0.000 0.000 0.177 83 N C 1.763 177.267 175.510 -0.009 0.000 1.036 83 N CA 1.705 54.751 53.050 -0.008 0.000 0.901 83 N CB -0.036 38.447 38.487 -0.007 0.000 0.976 83 N HN 0.897 nan 8.380 nan 0.000 0.444 84 T N -5.284 109.263 114.554 -0.011 0.000 2.989 84 T HA 0.319 4.670 4.350 0.000 0.000 0.250 84 T C 1.364 176.057 174.700 -0.011 0.000 0.981 84 T CA 0.819 62.912 62.100 -0.012 0.000 0.980 84 T CB 0.827 69.686 68.868 -0.015 0.000 1.133 84 T HN 0.126 nan 8.240 nan 0.000 0.489 85 G N 1.352 110.145 108.800 -0.011 0.000 2.175 85 G HA2 -0.223 3.738 3.960 0.000 0.000 0.244 85 G HA3 -0.223 3.738 3.960 0.000 0.000 0.244 85 G C -0.087 174.810 174.900 -0.006 0.000 0.982 85 G CA 0.147 45.242 45.100 -0.008 0.000 0.641 85 G HN 0.723 nan 8.290 nan 0.000 0.527 86 Q N 0.035 119.827 119.800 -0.012 0.000 2.260 86 Q HA 0.546 4.887 4.340 0.000 0.000 0.238 86 Q C 0.718 176.710 176.000 -0.013 0.000 0.948 86 Q CA -0.930 54.865 55.803 -0.013 0.000 0.895 86 Q CB 1.053 29.777 28.738 -0.024 0.000 1.218 86 Q HN 0.259 nan 8.270 nan 0.000 0.470 87 I N 2.074 122.646 120.570 0.003 0.000 2.683 87 I HA -0.076 4.094 4.170 0.000 0.000 0.286 87 I C 0.386 176.502 176.117 -0.002 0.000 1.175 87 I CA 0.258 61.571 61.300 0.022 0.000 1.429 87 I CB -0.127 37.935 38.000 0.104 0.000 1.371 87 I HN 0.600 nan 8.210 nan 0.000 0.569 88 Q N 6.478 126.260 119.800 -0.030 0.000 2.296 88 Q HA 0.325 4.665 4.340 0.000 0.000 0.263 88 Q C -0.780 175.237 176.000 0.028 0.000 1.026 88 Q CA 0.427 56.192 55.803 -0.063 0.000 0.912 88 Q CB 0.229 28.818 28.738 -0.248 0.000 1.198 88 Q HN 0.511 nan 8.270 nan 0.000 0.407 89 I N 5.250 125.786 120.570 -0.057 0.000 2.412 89 I HA 0.322 4.492 4.170 0.000 0.000 0.279 89 I C -0.901 175.150 176.117 -0.109 0.000 1.063 89 I CA -0.619 60.507 61.300 -0.290 0.000 1.193 89 I CB 0.383 38.076 38.000 -0.512 0.000 1.370 89 I HN 0.646 nan 8.210 nan 0.000 0.479 90 D N 2.482 122.988 120.400 0.177 0.000 2.583 90 D HA 0.238 4.878 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 -0.791 53.318 54.000 0.182 0.000 0.848 90 D CB 0.551 41.441 40.800 0.150 0.000 1.431 90 D HN -0.062 nan 8.370 nan 0.000 0.436 91 N N 0.166 118.913 118.700 0.078 0.000 2.132 91 N HA -0.203 4.537 4.740 0.000 0.000 0.191 91 N C 1.258 176.782 175.510 0.024 0.000 1.015 91 N CA 1.515 54.519 53.050 -0.077 0.000 0.864 91 N CB -0.201 37.878 38.487 -0.681 0.000 1.006 91 N HN 0.694 nan 8.380 nan 0.000 0.430 92 E N 0.002 120.198 120.200 -0.007 0.000 2.268 92 E HA -0.119 4.231 4.350 0.000 0.000 0.195 92 E C 0.572 177.025 176.600 -0.245 0.000 0.995 92 E CA 1.268 57.605 56.400 -0.105 0.000 0.836 92 E CB -0.053 29.557 29.700 -0.150 0.000 0.763 92 E HN 0.561 nan 8.360 nan 0.000 0.491 93 H N -1.407 117.775 119.070 0.188 0.000 2.672 93 H HA 0.314 4.870 4.556 0.000 0.000 0.277 93 H C -0.071 175.355 175.328 0.163 0.000 1.074 93 H CA -0.281 55.892 56.048 0.209 0.000 1.173 93 H CB 0.334 30.248 29.762 0.253 0.000 1.558 93 H HN -0.126 nan 8.280 nan 0.000 0.539 94 R N 1.860 122.462 120.500 0.170 0.000 2.296 94 R HA 0.228 4.568 4.340 0.000 0.000 0.323 94 R C -0.992 175.210 176.300 -0.165 0.000 1.067 94 R CA -0.077 55.889 56.100 -0.222 0.000 0.946 94 R CB 0.060 30.387 30.300 0.045 0.000 0.991 94 R HN 0.192 nan 8.270 nan 0.000 0.448 95 L N 5.559 126.605 121.223 -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 -0.170 0.000 1.013 95 L CA -1.080 53.683 54.840 -0.129 0.000 0.816 95 L CB 1.655 43.696 42.059 -0.029 0.000 1.287 95 L HN 0.500 nan 8.230 nan 0.000 0.435 96 L N 1.715 122.872 121.223 -0.109 0.000 2.371 96 L HA 0.682 5.022 4.340 0.000 0.000 0.262 96 L C -0.659 176.132 176.870 -0.131 0.000 1.006 96 L CA -0.685 54.062 54.840 -0.155 0.000 0.818 96 L CB 2.458 44.401 42.059 -0.192 0.000 1.354 96 L HN 0.546 nan 8.230 nan 0.000 0.415 97 R N 1.126 121.532 120.500 -0.157 0.000 2.515 97 R HA 0.354 4.694 4.340 0.000 0.000 0.291 97 R C -2.080 174.220 176.300 0.001 0.000 1.046 97 R CA -0.473 55.559 56.100 -0.113 0.000 0.914 97 R CB 1.298 31.379 30.300 -0.365 0.000 1.191 97 R HN 0.514 nan 8.270 nan 0.000 0.435 98 W N 3.819 125.228 121.300 0.182 0.000 2.322 98 W HA 0.344 5.004 4.660 0.000 0.000 0.307 98 W C 0.111 176.799 176.519 0.281 0.000 1.220 98 W CA 0.145 57.642 57.345 0.253 0.000 1.210 98 W CB 1.037 30.636 29.460 0.233 0.000 1.223 98 W HN 0.320 nan 8.180 nan 0.000 0.511 99 D N 1.721 122.497 120.400 0.627 0.000 2.837 99 D HA 0.214 4.854 4.640 0.000 0.000 0.220 99 D C 0.676 177.348 176.300 0.619 0.000 1.236 99 D CA -0.532 53.808 54.000 0.566 0.000 0.838 99 D CB 1.844 42.986 40.800 0.569 0.000 1.647 99 D HN 0.289 nan 8.370 nan 0.000 0.486 100 R N 1.347 122.163 120.500 0.528 0.000 2.275 100 R HA 0.116 4.456 4.340 0.000 0.000 0.199 100 R C 0.429 176.988 176.300 0.432 0.000 0.989 100 R CA 0.153 56.544 56.100 0.485 0.000 1.016 100 R CB 0.240 30.778 30.300 0.397 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 0.342 0.000 2.438 101 R HA 0.168 4.509 4.340 0.000 0.000 0.287 101 R C -2.124 174.059 176.300 -0.195 0.000 1.077 101 R CA -1.470 54.688 56.100 0.097 0.000 1.034 101 R CB 0.350 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 -0.918 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 1.584 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 -0.725 117.775 118.700 -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 54.247 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 0.112 120.389 120.400 -0.205 0.000 2.394 105 D HA 0.037 4.677 4.640 0.000 0.000 0.237 105 D C 1.909 178.018 176.300 -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 0.954 121.214 120.570 -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 -0.584 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 -0.855 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 -0.966 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 -0.153 120.891 121.223 -0.298 0.000 2.221 108 L HA 0.125 4.465 4.340 0.000 0.000 0.202 108 L C 1.705 178.542 176.870 -0.056 0.000 1.074 108 L CA 1.580 56.430 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 -0.210 118.406 118.700 -0.141 0.000 2.294 109 N HA 0.243 4.983 4.740 0.000 0.000 0.186 109 N C 0.941 176.334 175.510 -0.194 0.000 1.107 109 N CA 0.848 53.819 53.050 -0.132 0.000 0.884 109 N CB 0.702 39.122 38.487 -0.111 0.000 1.030 109 N HN 0.427 nan 8.380 nan 0.000 0.482 110 G N 1.305 109.904 108.800 -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 -1.044 173.517 174.900 -0.564 0.000 1.312 110 G CA -0.595 44.240 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 1.022 176.771 175.800 -0.086 0.000 1.109 111 F CA -0.628 57.295 58.000 -0.129 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 5.499 126.118 120.570 0.082 0.000 2.396 112 I HA 0.311 4.481 4.170 0.000 0.000 0.292 112 I C -2.045 174.103 176.117 0.051 0.000 0.999 112 I CA -2.028 59.294 61.300 0.037 0.000 1.310 112 I CB 1.206 39.215 38.000 0.015 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 0.157 177.462 177.300 0.010 0.000 1.240 113 P CA -0.399 62.696 63.100 -0.007 0.000 0.791 113 P CB 0.600 32.249 31.700 -0.085 0.000 0.978 114 R N -0.106 120.401 120.500 0.012 0.000 2.120 114 R HA 0.006 4.346 4.340 0.000 0.000 0.234 114 R C 0.133 176.444 176.300 0.019 0.000 1.123 114 R CA 0.865 56.979 56.100 0.023 0.000 0.975 114 R CB -0.372 29.945 30.300 0.030 0.000 0.866 114 R HN 0.274 nan 8.270 nan 0.000 0.446 115 V N 1.014 120.928 119.914 -0.000 0.000 2.370 115 V HA 0.107 4.227 4.120 0.000 0.000 0.283 115 V C 0.819 176.935 176.094 0.038 0.000 1.023 115 V CA -0.157 62.151 62.300 0.014 0.000 0.857 115 V CB 1.601 33.422 31.823 -0.004 0.000 0.985 115 V HN 0.338 nan 8.190 nan 0.000 0.443 116 T N -0.324 114.280 114.554 0.083 0.000 3.003 116 T HA 0.119 4.469 4.350 0.000 0.000 0.261 116 T C 0.515 175.370 174.700 0.258 0.000 1.003 116 T CA -0.328 61.868 62.100 0.160 0.000 0.917 116 T CB -0.074 68.865 68.868 0.118 0.000 1.084 116 T HN 0.629 nan 8.240 nan 0.000 0.522 117 N N 1.510 120.295 118.700 0.143 0.000 2.509 117 N HA 0.160 4.900 4.740 0.000 0.000 0.287 117 N C -0.600 174.886 175.510 -0.041 0.000 1.121 117 N CA -0.593 52.472 53.050 0.025 0.000 0.977 117 N CB 1.492 39.965 38.487 -0.023 0.000 1.167 117 N HN 0.335 nan 8.380 nan 0.000 0.476 118 Q N 0.693 120.254 119.800 -0.399 0.000 2.313 118 Q HA 0.063 4.404 4.340 0.000 0.000 0.266 118 Q C -1.054 174.839 176.000 -0.177 0.000 0.989 118 Q CA 0.078 55.574 55.803 -0.512 0.000 0.890 118 Q CB 0.347 28.535 28.738 -0.916 0.000 1.200 118 Q HN 0.646 nan 8.270 nan 0.000 0.396 119 N N 4.849 123.521 118.700 -0.047 0.000 2.747 119 N HA 0.103 4.843 4.740 0.000 0.000 0.262 119 N C -0.974 174.552 175.510 0.027 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 0.017 0.000 2.682 120 L HA 0.207 4.547 4.340 0.000 0.000 0.240 120 L C 0.446 177.334 176.870 0.031 0.000 1.178 120 L CA 0.203 55.065 54.840 0.037 0.000 0.970 120 L CB -0.351 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 0.606 116.322 115.700 0.027 0.000 2.654 121 S HA 0.313 4.783 4.470 0.000 0.000 0.283 121 S C -1.719 172.902 174.600 0.034 0.000 1.180 121 S CA -0.928 57.287 58.200 0.026 0.000 1.021 121 S CB 1.220 64.433 63.200 0.021 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 0.056 0.000 1.461 122 P CA -0.037 63.081 63.100 0.031 0.000 0.809 122 P CB -0.941 30.768 31.700 0.015 0.000 1.503 123 V N -2.192 117.759 119.914 0.062 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 0.123 0.000 1.070 123 V CA 0.232 62.578 62.300 0.078 0.000 1.103 123 V CB -0.080 31.777 31.823 0.057 0.000 1.175 123 V HN -0.105 nan 8.190 nan 0.000 0.471 124 E N 0.146 120.424 120.200 0.130 0.000 2.338 124 E HA -0.137 4.213 4.350 0.000 0.000 0.197 124 E C 1.691 178.395 176.600 0.173 0.000 1.007 124 E CA 1.179 57.684 56.400 0.176 0.000 0.849 124 E CB -0.454 29.314 29.700 0.114 0.000 0.774 124 E HN 0.840 nan 8.360 nan 0.000 0.506 125 D N 0.160 120.618 120.400 0.097 0.000 2.149 125 D HA -0.155 4.485 4.640 0.000 0.000 0.194 125 D C 1.788 178.073 176.300 -0.026 0.000 1.001 125 D CA 2.179 56.195 54.000 0.027 0.000 0.849 125 D CB -0.359 40.445 40.800 0.007 0.000 0.939 125 D HN 0.335 nan 8.370 nan 0.000 0.449 126 T N -3.703 110.898 114.554 0.078 0.000 3.092 126 T HA 0.047 4.397 4.350 0.000 0.000 0.258 126 T C 0.534 175.495 174.700 0.436 0.000 1.031 126 T CA -0.455 61.731 62.100 0.144 0.000 0.925 126 T CB -0.595 68.330 68.868 0.096 0.000 1.036 126 T HN 0.218 nan 8.240 nan 0.000 0.544 127 H N 1.642 120.891 119.070 0.298 0.000 3.330 127 H HA 0.289 4.845 4.556 0.000 0.000 0.260 127 H C 1.373 176.885 175.328 0.306 0.000 1.439 127 H CA -0.822 55.376 56.048 0.251 0.000 1.540 127 H CB 0.081 29.938 29.762 0.158 0.000 1.698 127 H HN 0.077 nan 8.280 nan 0.000 0.516 128 L N 4.092 125.565 121.223 0.417 0.000 2.013 128 L HA -0.231 4.109 4.340 0.000 0.000 0.212 128 L C 1.634 178.588 176.870 0.139 0.000 1.073 128 L CA 1.694 56.565 54.840 0.050 0.000 0.753 128 L CB -0.426 41.544 42.059 -0.149 0.000 0.890 128 L HN 0.681 nan 8.230 nan 0.000 0.432 129 L N -0.772 120.584 121.223 0.221 0.000 2.093 129 L HA -0.193 4.147 4.340 0.000 0.000 0.208 129 L C 2.262 179.110 176.870 -0.036 0.000 1.085 129 L CA 1.027 55.874 54.840 0.012 0.000 0.755 129 L CB -0.604 41.462 42.059 0.013 0.000 0.904 129 L HN 0.363 nan 8.230 nan 0.000 0.435 130 N N -0.705 117.933 118.700 -0.103 0.000 2.142 130 N HA -0.234 4.506 4.740 0.000 0.000 0.186 130 N C 1.671 177.156 175.510 -0.042 0.000 1.023 130 N CA 1.180 54.082 53.050 -0.247 0.000 0.852 130 N CB -0.362 37.760 38.487 -0.609 0.000 0.998 130 N HN 0.355 nan 8.380 nan 0.000 0.424 131 Y N 1.389 121.685 120.300 -0.007 0.000 2.145 131 Y HA -0.079 4.471 4.550 0.000 0.000 0.286 131 Y C 1.985 177.913 175.900 0.046 0.000 1.145 131 Y CA 1.417 59.545 58.100 0.047 0.000 1.148 131 Y CB -0.566 38.006 38.460 0.187 0.000 0.981 131 Y HN -0.024 nan 8.280 nan 0.000 0.507 132 L N 0.090 121.176 121.223 -0.229 0.000 2.083 132 L HA -0.167 4.173 4.340 0.000 0.000 0.209 132 L C 2.802 179.754 176.870 0.138 0.000 1.083 132 L CA 1.808 56.523 54.840 -0.207 0.000 0.752 132 L CB -0.481 41.505 42.059 -0.121 0.000 0.899 132 L HN 0.170 nan 8.230 nan 0.000 0.433 133 R N -0.501 120.060 120.500 0.101 0.000 2.127 133 R HA -0.088 4.252 4.340 0.000 0.000 0.217 133 R C 2.086 178.664 176.300 0.463 0.000 1.074 133 R CA 1.628 57.891 56.100 0.272 0.000 0.991 133 R CB 0.144 30.437 30.300 -0.012 0.000 0.895 133 R HN 0.432 nan 8.270 nan 0.000 0.450 134 T N -3.818 110.805 114.554 0.115 0.000 2.959 134 T HA 0.109 4.459 4.350 0.000 0.000 0.254 134 T C 0.428 174.748 174.700 -0.632 0.000 1.003 134 T CA 0.272 62.312 62.100 -0.100 0.000 0.950 134 T CB 0.256 69.076 68.868 -0.080 0.000 1.090 134 T HN 0.277 nan 8.240 nan 0.000 0.503 135 N N 1.540 119.842 118.700 -0.664 0.000 2.818 135 N HA -0.161 4.579 4.740 0.000 0.000 0.250 135 N C -0.144 175.210 175.510 -0.260 0.000 1.108 135 N CA 0.764 53.394 53.050 -0.701 0.000 0.745 135 N CB -1.829 35.884 38.487 -1.291 0.000 1.104 135 N HN 0.874 nan 8.380 nan 0.000 0.557 136 S N -0.883 114.754 115.700 -0.106 0.000 2.573 136 S HA 0.468 4.938 4.470 0.000 0.000 0.277 136 S C -2.318 172.354 174.600 0.121 0.000 1.346 136 S CA -0.980 57.222 58.200 0.003 0.000 1.034 136 S CB 0.884 64.094 63.200 0.017 0.000 0.879 136 S HN 0.150 nan 8.310 nan 0.000 0.528 137 P HA 0.243 nan 4.420 nan 0.000 0.268 137 P C -0.240 177.116 177.300 0.095 0.000 1.204 137 P CA 0.009 63.162 63.100 0.087 0.000 0.768 137 P CB 0.720 32.447 31.700 0.045 0.000 0.842 138 S N 1.654 117.384 115.700 0.050 0.000 2.727 138 S HA 0.405 4.875 4.470 0.000 0.000 0.278 138 S C 0.661 175.128 174.600 -0.222 0.000 1.186 138 S CA -0.759 57.405 58.200 -0.061 0.000 0.836 138 S CB 0.260 63.482 63.200 0.036 0.000 1.186 138 S HN 0.341 nan 8.310 nan 0.000 0.499 139 I N -1.338 118.941 120.570 -0.485 0.000 3.684 139 I HA 0.441 4.611 4.170 0.000 0.000 0.304 139 I C -0.741 175.018 176.117 -0.598 0.000 1.278 139 I CA -0.231 60.767 61.300 -0.504 0.000 1.272 139 I CB -0.497 37.179 38.000 -0.539 0.000 1.029 139 I HN 0.278 nan 8.210 nan 0.000 0.458 140 F N 1.310 121.053 119.950 -0.345 0.000 2.379 140 F HA 0.600 5.127 4.527 0.000 0.000 0.332 140 F C 0.215 175.814 175.800 -0.335 0.000 1.096 140 F CA -0.921 56.816 58.000 -0.438 0.000 1.105 140 F CB 1.202 39.681 39.000 -0.868 0.000 1.189 140 F HN -0.333 nan 8.300 nan 0.000 0.515 141 V N 1.845 121.812 119.914 0.088 0.000 2.531 141 V HA 0.385 4.505 4.120 0.000 0.000 0.301 141 V C -0.347 175.874 176.094 0.211 0.000 1.034 141 V CA -0.762 61.606 62.300 0.113 0.000 0.865 141 V CB 1.824 33.688 31.823 0.069 0.000 0.995 141 V HN 0.820 nan 8.190 nan 0.000 0.424 142 S N 2.918 118.734 115.700 0.193 0.000 2.616 142 S HA 0.817 5.287 4.470 0.000 0.000 0.277 142 S C 0.137 174.768 174.600 0.051 0.000 1.234 142 S CA -0.478 57.826 58.200 0.173 0.000 1.028 142 S CB 1.578 64.865 63.200 0.145 0.000 0.988 142 S HN 0.999 nan 8.310 nan 0.000 0.522 143 T N -1.061 113.543 114.554 0.084 0.000 2.864 143 T HA 0.702 5.052 4.350 0.000 0.000 0.299 143 T C -0.615 174.093 174.700 0.013 0.000 1.166 143 T CA -0.785 61.332 62.100 0.029 0.000 1.007 143 T CB 1.742 70.676 68.868 0.111 0.000 1.219 143 T HN 0.454 nan 8.240 nan 0.000 0.506 144 T N 0.096 114.653 114.554 0.005 0.000 2.907 144 T HA 0.551 4.901 4.350 0.000 0.000 0.292 144 T C -0.615 174.108 174.700 0.037 0.000 1.043 144 T CA -0.872 61.230 62.100 0.003 0.000 1.003 144 T CB 1.063 69.945 68.868 0.023 0.000 1.084 144 T HN 0.687 nan 8.240 nan 0.000 0.483 145 R N 1.904 122.431 120.500 0.045 0.000 2.490 145 R HA 0.577 4.917 4.340 0.000 0.000 0.280 145 R C 0.403 176.735 176.300 0.053 0.000 1.077 145 R CA -0.548 55.583 56.100 0.052 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 3.378 126.225 122.820 0.046 0.000 2.445 146 A HA 0.160 4.480 4.320 0.000 0.000 0.242 146 A C -0.002 177.553 177.584 -0.048 0.000 1.075 146 A CA -0.032 51.997 52.037 -0.013 0.000 0.777 146 A CB 0.350 19.380 19.000 0.051 0.000 1.013 146 A HN 0.684 nan 8.150 nan 0.000 0.493 147 R N 0.350 120.701 120.500 -0.247 0.000 2.514 147 R HA 0.578 4.919 4.340 0.000 0.000 0.301 147 R C -1.717 174.274 176.300 -0.516 0.000 0.962 147 R CA -0.241 55.744 56.100 -0.192 0.000 0.882 147 R CB 1.494 31.758 30.300 -0.060 0.000 1.143 147 R HN 0.750 nan 8.270 nan 0.000 0.452 148 Y N 0.722 121.054 120.300 0.053 0.000 2.545 148 Y HA 0.242 4.792 4.550 0.000 0.000 0.348 148 Y C 0.337 176.263 175.900 0.043 0.000 1.002 148 Y CA -1.161 56.969 58.100 0.050 0.000 1.039 148 Y CB 1.470 39.959 38.460 0.048 0.000 1.271 148 Y HN 0.665 nan 8.280 nan 0.000 0.467 149 N N 0.051 118.860 118.700 0.182 0.000 2.418 149 N HA 0.099 4.839 4.740 0.000 0.000 0.283 149 N C 0.207 175.787 175.510 0.118 0.000 1.267 149 N CA -0.364 52.756 53.050 0.116 0.000 0.975 149 N CB 0.317 38.853 38.487 0.081 0.000 1.167 149 N HN 0.545 nan 8.380 nan 0.000 0.581 150 N N -0.438 118.309 118.700 0.079 0.000 2.289 150 N HA -0.046 4.694 4.740 0.000 0.000 0.184 150 N C 1.245 176.792 175.510 0.061 0.000 1.016 150 N CA 0.702 53.791 53.050 0.064 0.000 0.872 150 N CB -0.324 38.190 38.487 0.046 0.000 0.973 150 N HN 0.514 nan 8.380 nan 0.000 0.433 151 L N -0.149 121.114 121.223 0.066 0.000 2.610 151 L HA 0.098 4.438 4.340 0.000 0.000 0.232 151 L C 1.173 178.086 176.870 0.071 0.000 1.149 151 L CA 0.243 55.119 54.840 0.059 0.000 0.872 151 L CB -0.566 41.528 42.059 0.058 0.000 0.992 151 L HN 0.179 nan 8.230 nan 0.000 0.447 152 G N 0.539 109.397 108.800 0.097 0.000 2.143 152 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 152 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 152 G C 0.135 175.166 174.900 0.220 0.000 0.991 152 G CA -0.127 45.031 45.100 0.097 0.000 0.689 152 G HN 0.256 nan 8.290 nan 0.000 0.522 153 L N 0.181 121.549 121.223 0.241 0.000 2.334 153 L HA 0.459 4.800 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 -0.747 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 0.269 nan 8.230 nan 0.000 0.438 154 E N 3.396 123.709 120.200 0.188 0.000 2.376 154 E HA 0.255 4.605 4.350 0.000 0.000 0.266 154 E C -0.753 175.794 176.600 -0.088 0.000 1.009 154 E CA -0.210 56.093 56.400 -0.162 0.000 0.902 154 E CB 0.790 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 -0.135 175.957 176.117 -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 4.188 118.744 114.554 0.004 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 -0.436 68.441 68.868 0.016 0.000 0.968 156 T HN 0.509 nan 8.240 nan 0.000 0.530 157 P HA 0.182 nan 4.420 nan 0.000 0.284 157 P C -0.486 176.953 177.300 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 32.544 31.700 0.241 0.000 1.188 158 W N 1.042 122.396 121.300 0.091 0.000 2.347 158 W HA 0.171 4.831 4.660 0.000 0.000 0.333 158 W C -0.853 175.704 176.519 0.065 0.000 1.383 158 W CA 1.204 58.567 57.345 0.030 0.000 1.283 158 W CB 0.002 29.474 29.460 0.020 0.000 1.253 158 W HN 0.165 nan 8.180 nan 0.000 0.563 159 T N 8.534 122.657 114.554 -0.718 0.000 2.876 159 T HA 0.348 4.698 4.350 0.000 0.000 0.289 159 T C -2.539 171.242 174.700 -1.531 0.000 1.014 159 T CA -1.397 60.096 62.100 -1.013 0.000 0.986 159 T CB 1.739 70.205 68.868 -0.670 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 0.382 177.249 177.300 -0.722 0.000 1.218 160 P CA -0.120 62.363 63.100 -1.028 0.000 0.780 160 P CB 0.466 31.804 31.700 -0.603 0.000 0.901 161 H N 0.180 118.961 119.070 -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 1.641 57.488 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 2.075 176.604 174.600 -0.119 0.000 0.958 162 S CA 0.137 58.308 58.200 -0.048 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 2.814 125.474 122.820 -0.267 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 53.557 52.037 -0.347 0.000 0.640 163 A CB -0.982 17.588 19.000 -0.717 0.000 0.811 163 A HN 0.747 nan 8.150 nan 0.000 0.451 164 N N -0.510 118.093 118.700 -0.162 0.000 2.461 164 N HA -0.006 4.734 4.740 0.000 0.000 0.188 164 N C -0.648 174.837 175.510 -0.040 0.000 1.134 164 N CA -0.130 52.864 53.050 -0.093 0.000 0.878 164 N CB 0.003 38.438 38.487 -0.087 0.000 0.972 164 N HN 0.587 nan 8.380 nan 0.000 0.456 165 N N 0.832 119.510 118.700 -0.036 0.000 2.419 165 N HA 0.237 4.977 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 -0.529 52.515 53.050 -0.010 0.000 0.923 165 N CB 1.045 39.528 38.487 -0.006 0.000 1.140 165 N HN 0.090 nan 8.380 nan 0.000 0.488 166 N N 0.298 119.000 118.700 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 -0.005 0.000 0.835 166 N CA 0.896 53.939 53.050 -0.012 0.000 0.863 166 N CB -0.472 38.010 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 -0.028 0.000 2.339 167 I HA 0.571 4.741 4.170 0.000 0.000 0.290 167 I C -0.428 175.707 176.117 0.031 0.000 0.994 167 I CA -0.353 60.927 61.300 -0.033 0.000 1.191 167 I CB 1.014 38.943 38.000 -0.118 0.000 1.343 167 I HN 0.322 nan 8.210 nan 0.000 0.458 168 I N 5.702 126.288 120.570 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 -0.557 60.839 61.300 0.159 0.000 1.014 168 I CB 2.530 40.696 38.000 0.277 0.000 1.242 168 I HN 0.359 nan 8.210 nan 0.000 0.430 169 Y N 4.669 125.191 120.300 0.369 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 0.146 0.000 1.079 169 Y CB 1.614 39.977 38.460 -0.161 0.000 1.226 169 Y HN 0.333 nan 8.280 nan 0.000 0.460 170 R N 3.063 123.540 120.500 -0.039 0.000 2.310 170 R HA 0.351 4.691 4.340 0.000 0.000 0.316 170 R C -1.781 174.290 176.300 -0.382 0.000 1.004 170 R CA -0.584 55.254 56.100 -0.436 0.000 0.900 170 R CB 0.340 30.203 30.300 -0.729 0.000 1.152 170 R HN 0.715 nan 8.270 nan 0.000 0.513 171 Y N 1.486 121.718 120.300 -0.113 0.000 2.309 171 Y HA 0.108 4.659 4.550 0.000 0.000 0.327 171 Y C 0.632 176.448 175.900 -0.139 0.000 1.172 171 Y CA 0.031 58.118 58.100 -0.021 0.000 1.280 171 Y CB 0.981 39.585 38.460 0.239 0.000 1.234 171 Y HN 0.434 nan 8.280 nan 0.000 0.512 172 E N 4.146 124.343 120.200 -0.004 0.000 2.133 172 E HA 0.515 4.865 4.350 0.000 0.000 0.274 172 E C -1.495 175.042 176.600 -0.107 0.000 0.930 172 E CA -0.371 55.940 56.400 -0.149 0.000 0.770 172 E CB 0.646 30.222 29.700 -0.206 0.000 1.104 172 E HN 0.615 nan 8.360 nan 0.000 0.403 173 I N 3.928 124.362 120.570 -0.225 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 -0.867 60.359 61.300 -0.122 0.000 1.055 173 I CB 1.599 39.568 38.000 -0.051 0.000 1.243 173 I HN 0.478 nan 8.210 nan 0.000 0.425 174 F N 4.213 124.317 119.950 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 0.252 0.000 1.168 174 F CA -0.394 57.778 58.000 0.287 0.000 1.045 174 F CB 1.728 40.976 39.000 0.413 0.000 1.311 174 F HN 0.440 nan 8.300 nan 0.000 0.477 175 A N 4.004 126.934 122.820 0.183 0.000 2.469 175 A HA 0.974 5.294 4.320 0.000 0.000 0.299 175 A C -2.972 174.547 177.584 -0.109 0.000 1.098 175 A CA -1.906 50.001 52.037 -0.216 0.000 0.737 175 A CB 2.078 20.864 19.000 -0.358 0.000 1.312 175 A HN 0.276 nan 8.150 nan 0.000 0.414 176 P HA 0.487 nan 4.420 nan 0.000 0.282 176 P C 0.676 177.992 177.300 0.027 0.000 1.249 176 P CA 1.370 64.399 63.100 -0.118 0.000 0.806 176 P CB 1.192 32.777 31.700 -0.191 0.000 0.984 177 G N 1.203 110.036 108.800 0.054 0.000 2.553 177 G HA2 0.302 4.262 3.960 0.000 0.000 0.242 177 G HA3 0.302 4.262 3.960 0.000 0.000 0.242 177 G C -0.039 174.799 174.900 -0.104 0.000 1.277 177 G CA 0.383 45.507 45.100 0.040 0.000 0.910 177 G HN 1.252 nan 8.290 nan 0.000 0.576 178 G N -1.947 106.646 108.800 -0.344 0.000 2.712 178 G HA2 0.345 4.305 3.960 0.000 0.000 0.686 178 G HA3 0.345 4.305 3.960 0.000 0.000 0.686 178 G C -0.434 174.299 174.900 -0.280 0.000 1.181 178 G CA -0.016 44.573 45.100 -0.852 0.000 0.762 178 G HN 1.590 nan 8.290 nan 0.000 0.641 179 I N 1.461 121.907 120.570 -0.206 0.000 2.342 179 I HA 0.209 4.380 4.170 0.000 0.000 0.291 179 I C 0.133 176.221 176.117 -0.048 0.000 1.010 179 I CA -0.507 60.768 61.300 -0.042 0.000 1.308 179 I CB 1.501 39.514 38.000 0.022 0.000 1.400 179 I HN 0.494 nan 8.210 nan 0.000 0.488 180 D N 7.616 128.025 120.400 0.015 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 0.035 0.000 1.226 180 D CA -0.221 53.809 54.000 0.050 0.000 0.918 180 D CB 0.787 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 3.493 124.093 120.570 0.051 0.000 2.127 181 I HA -0.288 3.883 4.170 0.000 0.000 0.241 181 I C 1.765 177.975 176.117 0.155 0.000 1.075 181 I CA 0.909 62.290 61.300 0.135 0.000 1.334 181 I CB -0.956 37.133 38.000 0.149 0.000 1.040 181 I HN 0.389 nan 8.210 nan 0.000 0.405 182 N N 1.127 119.876 118.700 0.082 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 0.009 0.000 1.016 182 N CA 1.411 54.498 53.050 0.063 0.000 0.872 182 N CB -0.223 38.281 38.487 0.029 0.000 0.973 182 N HN 0.402 nan 8.380 nan 0.000 0.433 183 A N -0.752 122.035 122.820 -0.055 0.000 2.218 183 A HA 0.178 4.498 4.320 0.000 0.000 0.209 183 A C 1.927 179.415 177.584 -0.159 0.000 1.168 183 A CA 0.410 52.346 52.037 -0.168 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 -0.990 114.598 115.700 -0.187 0.000 2.503 184 S HA 0.370 4.840 4.470 0.000 0.000 0.215 184 S C -0.265 173.896 174.600 -0.732 0.000 1.003 184 S CA 0.068 57.987 58.200 -0.467 0.000 0.910 184 S CB -0.048 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 1.152 121.084 119.950 -0.030 0.000 2.563 185 F HA 0.448 4.975 4.527 0.000 0.000 0.316 185 F C 0.328 176.126 175.800 -0.003 0.000 1.076 185 F CA -1.203 56.782 58.000 -0.024 0.000 0.921 185 F CB 1.221 40.210 39.000 -0.018 0.000 1.209 185 F HN -0.304 nan 8.300 nan 0.000 0.462 186 S N 2.778 118.610 115.700 0.221 0.000 2.481 186 S HA 0.084 4.554 4.470 0.000 0.000 0.282 186 S C 1.427 176.149 174.600 0.204 0.000 1.243 186 S CA -0.434 57.872 58.200 0.176 0.000 1.078 186 S CB 0.360 63.686 63.200 0.210 0.000 0.916 186 S HN 0.608 nan 8.310 nan 0.000 0.495 187 R N 3.019 123.592 120.500 0.121 0.000 2.270 187 R HA -0.258 4.082 4.340 0.000 0.000 0.260 187 R C 0.849 177.172 176.300 0.039 0.000 1.127 187 R CA 1.879 58.022 56.100 0.071 0.000 0.969 187 R CB -0.429 29.896 30.300 0.042 0.000 0.918 187 R HN 0.524 nan 8.270 nan 0.000 0.455 188 N N -0.403 118.332 118.700 0.059 0.000 2.461 188 N HA -0.025 4.715 4.740 0.000 0.000 0.188 188 N C 0.208 175.527 175.510 -0.318 0.000 1.134 188 N CA 0.759 53.753 53.050 -0.094 0.000 0.878 188 N CB 0.253 38.684 38.487 -0.093 0.000 0.972 188 N HN 0.424 nan 8.380 nan 0.000 0.456 189 H N -2.301 116.769 119.070 0.001 0.000 3.058 189 H HA 0.262 4.818 4.556 0.000 0.000 0.266 189 H C -0.298 174.927 175.328 -0.172 0.000 1.135 189 H CA -0.386 55.645 56.048 -0.028 0.000 1.174 189 H CB 0.344 30.149 29.762 0.072 0.000 1.581 189 H HN -0.049 nan 8.280 nan 0.000 0.553 190 N N 2.157 120.815 118.700 -0.069 0.000 2.420 190 N HA 0.084 4.824 4.740 0.000 0.000 0.249 190 N C -1.778 173.544 175.510 -0.313 0.000 1.033 190 N CA -2.204 50.731 53.050 -0.192 0.000 0.944 190 N CB 1.432 39.915 38.487 -0.007 0.000 1.113 190 N HN -0.012 nan 8.380 nan 0.000 0.502 191 P HA -0.062 nan 4.420 nan 0.000 0.214 191 P C -0.539 176.112 177.300 -1.082 0.000 1.163 191 P CA 1.467 64.092 63.100 -0.792 0.000 0.889 191 P CB 0.096 31.346 31.700 -0.750 0.000 0.790 192 F N -1.809 118.050 119.950 -0.152 0.000 2.769 192 F HA 0.320 4.847 4.527 0.000 0.000 0.358 192 F C -1.634 174.097 175.800 -0.115 0.000 1.285 192 F CA -2.143 55.771 58.000 -0.144 0.000 1.199 192 F CB 0.675 39.548 39.000 -0.211 0.000 1.558 192 F HN -0.079 nan 8.300 nan 0.000 0.583 193 P HA -0.181 nan 4.420 nan 0.000 0.215 193 P C 1.026 178.354 177.300 0.046 0.000 1.153 193 P CA 1.471 64.594 63.100 0.037 0.000 0.853 193 P CB 0.368 32.082 31.700 0.024 0.000 0.788 194 N N 0.605 119.353 118.700 0.080 0.000 2.184 194 N HA -0.209 4.531 4.740 0.000 0.000 0.190 194 N C 1.756 177.343 175.510 0.129 0.000 1.011 194 N CA 1.278 54.396 53.050 0.113 0.000 0.867 194 N CB -0.801 37.775 38.487 0.149 0.000 0.993 194 N HN 0.488 nan 8.380 nan 0.000 0.433 195 E N 1.140 121.320 120.200 -0.034 0.000 2.358 195 E HA -0.108 4.242 4.350 0.000 0.000 0.195 195 E C -0.737 175.734 176.600 -0.216 0.000 1.010 195 E CA 0.089 56.253 56.400 -0.394 0.000 0.856 195 E CB 0.027 29.239 29.700 -0.813 0.000 0.795 195 E HN 0.168 nan 8.360 nan 0.000 0.504 196 D N 1.944 122.298 120.400 -0.075 0.000 2.890 196 D HA -0.217 4.423 4.640 0.000 0.000 0.226 196 D C -0.676 175.594 176.300 -0.050 0.000 1.207 196 D CA 0.755 54.738 54.000 -0.028 0.000 0.764 196 D CB -1.070 39.740 40.800 0.016 0.000 0.948 196 D HN 0.480 nan 8.370 nan 0.000 0.404 197 Q N 0.034 119.795 119.800 -0.065 0.000 2.259 197 Q HA 0.425 4.765 4.340 0.000 0.000 0.249 197 Q C 0.292 176.297 176.000 0.008 0.000 0.914 197 Q CA -0.499 55.275 55.803 -0.049 0.000 0.904 197 Q CB 1.345 30.049 28.738 -0.057 0.000 1.213 197 Q HN 0.266 nan 8.270 nan 0.000 0.428 198 I N 2.893 123.484 120.570 0.035 0.000 2.382 198 I HA 0.222 4.392 4.170 0.000 0.000 0.285 198 I C -0.143 175.985 176.117 0.019 0.000 1.007 198 I CA -0.359 60.944 61.300 0.005 0.000 1.142 198 I CB 1.165 39.199 38.000 0.057 0.000 1.289 198 I HN 0.467 nan 8.210 nan 0.000 0.453 199 T N 6.675 121.183 114.554 -0.077 0.000 2.845 199 T HA 0.550 4.900 4.350 0.000 0.000 0.288 199 T C -0.347 174.238 174.700 -0.191 0.000 0.980 199 T CA -0.085 62.022 62.100 0.011 0.000 1.071 199 T CB 0.623 69.511 68.868 0.034 0.000 0.941 199 T HN 0.143 nan 8.240 nan 0.000 0.487 200 F N 3.841 123.848 119.950 0.095 0.000 2.366 200 F HA 0.356 4.883 4.527 0.000 0.000 0.366 200 F C -2.281 173.549 175.800 0.049 0.000 1.096 200 F CA -2.664 55.367 58.000 0.052 0.000 1.060 200 F CB 1.509 40.510 39.000 0.001 0.000 1.282 200 F HN 0.293 nan 8.300 nan 0.000 0.450 201 P HA 0.219 nan 4.420 nan 0.000 0.271 201 P C 0.769 177.954 177.300 -0.191 0.000 1.233 201 P CA 0.566 63.651 63.100 -0.026 0.000 0.764 201 P CB 1.005 32.673 31.700 -0.054 0.000 0.825 202 G N 2.379 111.022 108.800 -0.261 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 -0.150 0.000 0.982 202 G CA 0.210 45.134 45.100 -0.293 0.000 0.641 202 G HN 0.986 nan 8.290 nan 0.000 0.527 203 G N -0.884 107.896 108.800 -0.033 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 -0.350 174.564 174.900 0.022 0.000 1.353 203 G CA -0.064 45.052 45.100 0.027 0.000 0.872 203 G HN 1.409 nan 8.290 nan 0.000 0.557 204 I N 0.483 121.072 120.570 0.032 0.000 2.499 204 I HA 0.407 4.578 4.170 0.000 0.000 0.288 204 I C 0.720 176.891 176.117 0.092 0.000 1.048 204 I CA -0.833 60.486 61.300 0.031 0.000 1.062 204 I CB 1.980 39.949 38.000 -0.052 0.000 1.238 204 I HN 0.515 nan 8.210 nan 0.000 0.426 205 R N 6.257 126.863 120.500 0.177 0.000 2.641 205 R HA 0.180 4.520 4.340 0.000 0.000 0.269 205 R C -1.397 174.860 176.300 -0.071 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 0.375 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 -0.216 0.000 1.148 206 P CA 1.319 64.295 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 -0.398 119.588 120.200 -0.357 0.000 2.409 207 E HA -0.133 4.217 4.350 0.000 0.000 0.198 207 E C 0.785 177.128 176.600 -0.430 0.000 1.024 207 E CA 0.807 56.938 56.400 -0.448 0.000 0.861 207 E CB -0.849 28.501 29.700 -0.583 0.000 0.788 207 E HN 0.254 nan 8.360 nan 0.000 0.521 208 F N 1.047 121.044 119.950 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 -0.394 57.739 58.000 0.221 0.000 1.330 208 F CB 0.197 39.245 39.000 0.082 0.000 1.084 208 F HN -0.134 nan 8.300 nan 0.000 0.578 209 I N 0.384 121.148 120.570 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 -0.373 61.025 61.300 0.164 0.000 1.197 209 I CB 1.643 39.700 38.000 0.095 0.000 1.358 209 I HN -0.018 nan 8.210 nan 0.000 0.467 210 R N 4.034 124.398 120.500 -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 -1.036 0.000 0.879 210 R HN 0.842 nan 8.270 nan 0.000 0.439 211 S N -2.551 113.095 115.700 -0.090 0.000 2.703 211 S HA 0.394 4.864 4.470 0.000 0.000 0.273 211 S C -0.877 173.833 174.600 0.183 0.000 1.178 211 S CA -0.757 57.495 58.200 0.088 0.000 0.838 211 S CB 2.008 65.186 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 0.131 0.000 2.942 212 T HA 0.589 4.939 4.350 0.000 0.000 0.327 212 T C -2.333 172.383 174.700 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 69.340 68.868 -0.742 0.000 1.261 212 T HN 0.520 nan 8.240 nan 0.000 0.485 213 Y N 2.183 122.394 120.300 -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 -0.239 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 -1.750 174.675 176.600 -0.292 0.000 0.954 214 E CA -0.399 55.909 56.400 -0.154 0.000 0.779 214 E CB 0.519 30.310 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 -0.543 57.565 58.100 0.013 0.000 1.114 215 Y CB 1.602 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 -0.506 174.860 175.328 0.064 0.000 0.986 216 H CA -1.123 54.958 56.048 0.054 0.000 1.251 216 H CB 0.896 30.674 29.762 0.027 0.000 1.493 216 H HN 0.819 nan 8.280 nan 0.000 0.515 217 N N 2.288 121.077 118.700 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 -0.736 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 -1.373 107.483 108.800 0.093 0.000 2.159 218 G HA2 -0.311 3.650 3.960 0.000 0.000 0.256 218 G HA3 -0.311 3.650 3.960 0.000 0.000 0.256 218 G C -0.358 174.656 174.900 0.189 0.000 0.977 218 G CA 0.478 45.605 45.100 0.045 0.000 0.652 218 G HN 0.424 nan 8.290 nan 0.000 0.531 219 E N -0.039 120.310 120.200 0.248 0.000 2.199 219 E HA 0.534 4.884 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 55.645 56.400 0.186 0.000 0.772 219 E CB 1.494 31.236 29.700 0.071 0.000 1.155 219 E HN 0.368 nan 8.360 nan 0.000 0.408 220 I N 2.471 123.000 120.570 -0.069 0.000 2.533 220 I HA -0.053 4.117 4.170 0.000 0.000 0.284 220 I C 1.516 177.450 176.117 -0.304 0.000 1.109 220 I CA 0.020 61.077 61.300 -0.406 0.000 1.412 220 I CB 0.415 38.069 38.000 -0.578 0.000 1.396 220 I HN 0.350 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 0.416 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 62.003 62.300 -0.339 0.000 1.034 221 V CB 0.074 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 -0.293 120.024 120.500 -0.306 0.000 2.664 222 R HA 0.648 4.988 4.340 0.000 0.000 0.260 222 R C -2.273 173.871 176.300 -0.260 0.000 1.062 222 R CA -0.688 55.224 56.100 -0.313 0.000 0.902 222 R CB 2.032 32.119 30.300 -0.355 0.000 1.258 222 R HN 0.291 nan 8.270 nan 0.000 0.465 223 I N 2.810 123.206 120.570 -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 1.450 39.422 38.000 -0.047 0.000 1.288 223 I HN 0.470 nan 8.210 nan 0.000 0.444 224 W N 7.007 128.303 121.300 -0.007 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 30.721 29.460 0.083 0.000 1.325 224 W HN 0.090 nan 8.180 nan 0.000 0.496 225 I N 3.625 124.268 120.570 0.122 0.000 2.377 225 I HA 0.123 4.293 4.170 0.000 0.000 0.293 225 I C -0.194 175.939 176.117 0.026 0.000 0.987 225 I CA -1.133 60.111 61.300 -0.095 0.000 1.185 225 I CB 1.313 38.952 38.000 -0.601 0.000 1.341 225 I HN 0.391 nan 8.210 nan 0.000 0.455 226 N N 8.539 127.091 118.700 -0.247 0.000 2.469 226 N HA 0.296 5.036 4.740 0.000 0.000 0.239 226 N C -1.998 173.518 175.510 0.009 0.000 1.053 226 N CA -2.065 50.727 53.050 -0.430 0.000 0.937 226 N CB 1.423 39.290 38.487 -1.034 0.000 1.163 226 N HN 0.208 nan 8.380 nan 0.000 0.509 227 P HA -0.016 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 0.914 64.180 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 -1.057 117.725 118.700 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 0.013 0.000 1.135 228 N CA -0.150 52.939 53.050 0.066 0.000 0.835 228 N CB -0.473 38.055 38.487 0.067 0.000 0.989 228 N HN 0.159 nan 8.380 nan 0.000 0.478 229 F N 1.657 121.552 119.950 -0.091 0.000 2.607 229 F HA -0.040 4.488 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 3.939 123.966 120.570 -0.906 0.000 2.290 230 I HA -0.311 3.859 4.170 0.000 0.000 0.253 230 I C 0.827 176.613 176.117 -0.551 0.000 1.112 230 I CA 1.600 62.490 61.300 -0.683 0.000 1.377 230 I CB -0.947 36.700 38.000 -0.588 0.000 1.060 230 I HN 0.710 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 -2.071 173.480 175.510 0.068 0.000 1.250 231 N CA -1.279 51.639 53.050 -0.221 0.000 0.820 231 N CB 1.055 39.467 38.487 -0.125 0.000 1.156 231 N HN -0.100 nan 8.380 nan 0.000 0.512 232 P HA -0.128 nan 4.420 nan 0.000 0.225 232 P C 1.119 178.497 177.300 0.130 0.000 1.148 232 P CA 0.920 64.107 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 -1.263 114.488 115.700 0.085 0.000 2.481 233 S HA -0.084 4.386 4.470 0.000 0.000 0.231 233 S C 1.674 176.321 174.600 0.078 0.000 0.996 233 S CA 1.406 59.646 58.200 0.067 0.000 0.942 233 S CB -1.742 61.480 63.200 0.036 0.000 0.768 233 S HN 0.316 nan 8.310 nan 0.000 0.520 234 T N -0.365 114.254 114.554 0.108 0.000 3.107 234 T HA 0.334 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 -0.125 62.025 62.100 0.083 0.000 1.012 234 T CB -0.632 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 2.271 179.205 176.870 0.106 0.000 1.087 235 L CA 1.605 56.518 54.840 0.122 0.000 0.757 235 L CB -0.841 41.346 42.059 0.212 0.000 0.896 235 L HN 0.373 nan 8.230 nan 0.000 0.434 236 N N -0.474 118.293 118.700 0.111 0.000 2.512 236 N HA -0.129 4.611 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 0.444 53.554 53.050 0.100 0.000 0.911 236 N CB 0.085 38.626 38.487 0.092 0.000 0.964 236 N HN 0.291 nan 8.380 nan 0.000 0.447 237 D N 0.036 120.469 120.400 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 40.968 40.800 0.034 0.000 0.911 237 D HN -0.017 nan 8.370 nan 0.000 0.528 238 V N 2.229 122.171 119.914 0.046 0.000 2.493 238 V HA 0.023 4.143 4.120 0.000 0.000 0.292 238 V C 0.897 177.036 176.094 0.076 0.000 1.016 238 V CA -0.111 62.217 62.300 0.047 0.000 1.097 238 V CB 0.525 32.351 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 0.083 174.793 174.600 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 65.382 63.200 0.141 0.000 1.026 239 S HN 1.407 nan 8.310 nan 0.000 0.541 240 G N -0.004 108.856 108.800 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 -3.439 171.431 174.900 -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 0.305 177.565 177.300 -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 32.105 31.700 -0.117 0.000 0.984 242 S N 0.296 115.969 115.700 -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 -0.046 0.000 1.281 242 S CA -0.442 57.737 58.200 -0.035 0.000 1.035 242 S CB 0.304 63.493 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 -1.147 174.321 175.510 -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 0.330 120.845 120.570 -0.091 0.000 2.392 244 I HA 0.180 4.350 4.170 0.000 0.000 0.295 244 I C 0.706 176.743 176.117 -0.132 0.000 0.985 244 I CA -0.604 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 6.331 121.941 115.700 -0.150 0.000 2.673 245 S HA -0.046 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 0.206 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 -1.515 174.949 176.600 -0.225 0.000 0.956 246 K CA -0.745 55.415 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 5.174 124.842 119.914 -0.410 0.000 2.604 247 V HA 0.437 4.558 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 1.394 32.730 31.823 -0.813 0.000 0.995 247 V HN 0.628 nan 8.190 nan 0.000 0.429 248 F N 3.098 123.116 119.950 0.113 0.000 2.404 248 F HA 0.326 4.853 4.527 0.000 0.000 0.358 248 F C 0.221 176.261 175.800 0.399 0.000 1.120 248 F CA -0.064 58.091 58.000 0.259 0.000 1.144 248 F CB 0.667 39.787 39.000 0.199 0.000 1.133 248 F HN 0.614 nan 8.300 nan 0.000 0.495 249 W N 5.823 127.380 121.300 0.428 0.000 2.150 249 W HA 0.351 5.012 4.660 0.000 0.000 0.341 249 W C -0.422 176.343 176.519 0.409 0.000 1.276 249 W CA 0.154 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 0.587 119.213 119.070 -0.741 0.000 3.037 250 H HA 0.387 4.943 4.556 0.000 0.000 0.355 250 H C -1.030 173.293 175.328 -1.674 0.000 1.263 250 H CA -1.269 54.189 56.048 -0.984 0.000 1.129 250 H CB 0.675 30.253 29.762 -0.306 0.000 1.861 250 H HN 0.483 nan 8.280 nan 0.000 0.546 251 E N 0.816 120.393 120.200 -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 0.861 56.977 56.400 -0.472 0.000 0.945 251 E CB -0.025 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 1.261 119.937 118.700 -0.039 0.000 2.725 252 N HA -0.240 4.500 4.740 0.000 0.000 0.249 252 N C -0.322 175.178 175.510 -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 1.145 120.051 119.070 -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 1.467 57.326 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 2.909 118.604 115.700 -0.010 0.000 2.419 254 S HA -0.165 4.305 4.470 0.000 0.000 0.235 254 S C 1.126 175.909 174.600 0.304 0.000 1.019 254 S CA 1.604 59.888 58.200 0.140 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 0.364 120.921 120.200 0.593 0.000 2.501 255 E HA 0.288 4.638 4.350 0.000 0.000 0.200 255 E C 1.154 178.079 176.600 0.542 0.000 1.016 255 E CA 0.080 56.781 56.400 0.502 0.000 0.921 255 E CB 0.422 30.400 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 -0.032 3.928 3.960 0.000 0.000 0.238 256 G HA3 -0.032 3.928 3.960 0.000 0.000 0.238 256 G C 0.597 175.441 174.900 -0.094 0.000 1.184 256 G CA -0.178 44.855 45.100 -0.113 0.000 0.806 256 G HN 0.088 nan 8.290 nan 0.000 0.536 257 N N -0.012 118.720 118.700 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 -0.528 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 -0.464 0.000 2.527 271 N HA 0.160 4.900 4.740 0.000 0.000 0.236 271 N C 0.589 175.648 175.510 -0.752 0.000 0.999 271 N CA -0.039 52.761 53.050 -0.417 0.000 0.935 271 N CB 1.253 39.686 38.487 -0.090 0.000 1.132 271 N HN 0.890 nan 8.380 nan 0.000 0.511 272 Q N 1.230 120.548 119.800 -0.803 0.000 2.364 272 Q HA -0.099 4.241 4.340 0.000 0.000 0.209 272 Q C -0.615 175.346 176.000 -0.065 0.000 0.977 272 Q CA 1.181 56.699 55.803 -0.474 0.000 0.885 272 Q CB 0.161 28.848 28.738 -0.085 0.000 0.941 272 Q HN 0.377 nan 8.270 nan 0.000 0.464 273 D N -0.240 120.146 120.400 -0.023 0.000 2.363 273 D HA 0.068 4.708 4.640 0.000 0.000 0.214 273 D C 0.795 177.170 176.300 0.126 0.000 1.093 273 D CA -0.242 53.807 54.000 0.082 0.000 0.837 273 D CB -0.151 40.710 40.800 0.102 0.000 0.948 273 D HN 0.164 nan 8.370 nan 0.000 0.507 274 F N 1.745 121.690 119.950 -0.008 0.000 2.126 274 F HA -0.161 4.367 4.527 0.000 0.000 0.299 274 F C 0.968 176.849 175.800 0.136 0.000 1.096 274 F CA 1.156 59.185 58.000 0.049 0.000 1.255 274 F CB 0.264 39.280 39.000 0.026 0.000 0.997 274 F HN -0.185 nan 8.300 nan 0.000 0.479 278 A N 5.343 127.655 122.820 -0.847 0.000 1.896 278 A HA -0.090 4.231 4.320 0.000 0.000 0.220 278 A C -1.049 176.074 177.584 -0.767 0.000 1.206 278 A CA 2.463 54.010 52.037 -0.816 0.000 0.647 278 A CB -1.869 16.624 19.000 -0.846 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 0.259 177.299 177.300 -0.433 0.000 1.151 279 P CA 0.903 63.522 63.100 -0.801 0.000 0.770 279 P CB -0.191 30.986 31.700 -0.873 0.000 0.786 280 N N -0.636 117.789 118.700 -0.458 0.000 2.370 280 N HA 0.171 4.911 4.740 0.000 0.000 0.198 280 N C 0.964 176.065 175.510 -0.683 0.000 1.156 280 N CA 0.425 53.257 53.050 -0.363 0.000 0.839 280 N CB 0.265 38.511 38.487 -0.402 0.000 0.989 280 N HN 0.152 nan 8.380 nan 0.000 0.468 281 G N -0.438 107.789 108.800 -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 -1.709 172.431 174.900 -1.265 0.000 1.292 281 G CA -0.638 43.469 45.100 -1.654 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 -1.474 0.000 2.421 282 E HA 0.291 4.642 4.350 0.000 0.000 0.278 282 E C -1.626 174.587 176.600 -0.645 0.000 1.141 282 E CA -0.985 54.969 56.400 -0.744 0.000 0.880 282 E CB 0.825 30.348 29.700 -0.295 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 -1.426 174.622 176.117 -0.114 0.000 1.078 283 I CA -1.866 59.372 61.300 -0.103 0.000 1.292 283 I CB 0.842 38.861 38.000 0.031 0.000 1.423 283 I HN 0.453 nan 8.210 nan 0.000 0.493 284 P HA -0.077 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 1.279 64.311 63.100 -0.113 0.000 0.814 284 P CB 0.068 31.686 31.700 -0.137 0.000 0.787 285 N N -2.725 115.949 118.700 -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 -0.009 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 -0.890 117.809 118.700 -0.001 0.000 2.338 286 N HA 0.233 4.973 4.740 0.000 0.000 0.251 286 N C -1.005 174.510 175.510 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 38.159 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 0.005 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 -0.057 52.999 53.050 0.009 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 1.092 122.327 121.223 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 -0.433 54.423 54.840 0.027 0.000 0.858 288 L CB 0.270 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 4.744 125.989 121.223 0.036 0.000 2.648 289 L HA 0.136 4.476 4.340 0.000 0.000 0.238 289 L C 0.647 177.551 176.870 0.058 0.000 1.316 289 L CA 0.310 55.184 54.840 0.056 0.000 1.241 289 L CB -0.878 41.222 42.059 0.069 0.000 1.499 289 L HN 0.693 nan 8.230 nan 0.000 0.411 290 N N -1.344 117.381 118.700 0.042 0.000 2.200 290 N HA 0.085 4.825 4.740 0.000 0.000 0.224 290 N C -0.209 175.311 175.510 0.016 0.000 1.179 290 N CA -0.386 52.684 53.050 0.033 0.000 0.877 290 N CB -0.114 38.393 38.487 0.033 0.000 1.072 290 N HN 0.406 nan 8.380 nan 0.000 0.519 291 N N -0.205 118.505 118.700 0.016 0.000 2.813 291 N HA 0.263 5.003 4.740 0.000 0.000 0.320 291 N C -0.132 175.373 175.510 -0.010 0.000 1.315 291 N CA -0.841 52.211 53.050 0.004 0.000 0.871 291 N CB -0.013 38.480 38.487 0.012 0.000 1.241 291 N HN -0.043 nan 8.380 nan 0.000 0.602 292 N N -1.571 117.120 118.700 -0.015 0.000 2.398 292 N HA 0.013 4.753 4.740 0.000 0.000 0.188 292 N C -0.137 175.397 175.510 0.040 0.000 1.122 292 N CA -0.004 53.027 53.050 -0.033 0.000 0.866 292 N CB 0.133 38.592 38.487 -0.046 0.000 0.970 292 N HN 0.627 nan 8.380 nan 0.000 0.462 293 S N 0.206 115.951 115.700 0.074 0.000 2.738 293 S HA 0.348 4.818 4.470 0.000 0.000 0.284 293 S C 0.478 175.183 174.600 0.175 0.000 1.146 293 S CA -0.844 57.428 58.200 0.120 0.000 0.997 293 S CB 0.928 64.157 63.200 0.049 0.000 1.081 293 S HN 0.125 nan 8.310 nan 0.000 0.553 294 L N -1.246 120.025 121.223 0.080 0.000 2.741 294 L HA 0.540 4.880 4.340 0.000 0.000 0.237 294 L C 0.258 177.126 176.870 -0.003 0.000 1.178 294 L CA -0.283 54.571 54.840 0.024 0.000 0.973 294 L CB -1.854 40.034 42.059 -0.285 0.000 1.255 294 L HN 0.874 nan 8.230 nan 0.000 0.498 295 N N -1.157 117.545 118.700 0.004 0.000 2.747 295 N HA -0.143 4.598 4.740 0.000 0.000 0.249 295 N C -0.637 174.840 175.510 -0.055 0.000 1.107 295 N CA 0.418 53.459 53.050 -0.014 0.000 0.707 295 N CB -0.812 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 0.618 176.665 176.094 -0.077 0.000 1.028 296 V CA -0.671 61.566 62.300 -0.105 0.000 0.860 296 V CB 1.841 33.565 31.823 -0.164 0.000 0.991 296 V HN 0.114 nan 8.190 nan 0.000 0.427 297 I N 4.841 125.371 120.570 -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 0.257 61.525 61.300 -0.053 0.000 1.429 297 I CB 0.335 38.305 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