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_D 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 -0.107 0.000 0.885 33 N CB 0.000 38.438 38.487 -0.081 0.000 1.341 34 S N 0.692 116.083 115.700 -0.515 0.000 2.593 34 S HA 0.042 4.512 4.470 0.000 0.000 0.303 34 S C -2.411 171.766 174.600 -0.705 0.000 1.267 34 S CA -0.369 57.322 58.200 -0.848 0.000 1.047 34 S CB -0.047 62.924 63.200 -0.383 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 -0.274 0.000 1.238 35 P CA -0.679 62.102 63.100 -0.533 0.000 0.794 35 P CB 0.622 31.908 31.700 -0.690 0.000 0.955 36 K N 1.034 121.324 120.400 -0.184 0.000 2.057 36 K HA -0.035 4.285 4.320 0.000 0.000 0.206 36 K C 0.562 177.135 176.600 -0.044 0.000 1.050 36 K CA 1.609 57.834 56.287 -0.102 0.000 0.935 36 K CB -0.510 31.939 32.500 -0.084 0.000 0.715 36 K HN 0.688 nan 8.250 nan 0.000 0.439 37 D N -1.037 119.356 120.400 -0.012 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 53.210 54.000 0.051 0.000 1.090 37 D CB -0.057 40.764 40.800 0.034 0.000 1.408 37 D HN -0.137 nan 8.370 nan 0.000 0.554 38 N N -1.223 117.574 118.700 0.162 0.000 2.313 38 N HA -0.012 4.728 4.740 0.000 0.000 0.207 38 N C 0.467 176.049 175.510 0.120 0.000 1.141 38 N CA -0.063 53.105 53.050 0.196 0.000 0.830 38 N CB -0.395 38.124 38.487 0.055 0.000 1.008 38 N HN 0.366 nan 8.380 nan 0.000 0.481 39 T N 0.464 115.117 114.554 0.165 0.000 2.737 39 T HA -0.153 4.197 4.350 0.000 0.000 0.269 39 T C 1.383 176.146 174.700 0.105 0.000 1.040 39 T CA 1.679 63.835 62.100 0.095 0.000 1.142 39 T CB -0.378 68.534 68.868 0.074 0.000 0.861 39 T HN 0.659 nan 8.240 nan 0.000 0.456 40 W N 2.996 124.259 121.300 -0.061 0.000 2.364 40 W HA 0.002 4.662 4.660 0.000 0.000 0.281 40 W C 1.322 177.811 176.519 -0.051 0.000 1.219 40 W CA 0.722 58.022 57.345 -0.075 0.000 1.220 40 W CB -1.072 28.343 29.460 -0.075 0.000 1.127 40 W HN 0.432 nan 8.180 nan 0.000 0.556 41 I N -1.484 118.726 120.570 -0.601 0.000 3.936 41 I HA 0.273 4.443 4.170 0.000 0.000 0.330 41 I C 1.733 177.685 176.117 -0.275 0.000 1.509 41 I CA -0.316 60.647 61.300 -0.561 0.000 1.126 41 I CB -0.282 37.173 38.000 -0.909 0.000 1.115 41 I HN -0.105 nan 8.210 nan 0.000 0.424 42 Q N 1.733 121.436 119.800 -0.161 0.000 2.364 42 Q HA 0.028 4.368 4.340 0.000 0.000 0.207 42 Q C 2.221 178.183 176.000 -0.062 0.000 0.970 42 Q CA 1.402 57.149 55.803 -0.092 0.000 0.888 42 Q CB 0.184 28.887 28.738 -0.058 0.000 0.951 42 Q HN 0.782 nan 8.270 nan 0.000 0.469 43 A N 0.526 123.289 122.820 -0.095 0.000 2.208 43 A HA 0.308 4.628 4.320 0.000 0.000 0.209 43 A C 0.962 178.585 177.584 0.065 0.000 1.161 43 A CA 0.321 52.301 52.037 -0.096 0.000 0.782 43 A CB -0.163 18.683 19.000 -0.257 0.000 0.816 43 A HN 0.312 nan 8.150 nan 0.000 0.477 44 A N 0.065 122.871 122.820 -0.024 0.000 2.598 44 A HA 0.210 4.530 4.320 0.000 0.000 0.239 44 A C 1.446 178.987 177.584 -0.071 0.000 1.032 44 A CA 0.843 52.826 52.037 -0.091 0.000 0.760 44 A CB 0.008 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 1.702 117.349 115.700 -0.088 0.000 2.388 45 S HA 0.076 4.546 4.470 0.000 0.000 0.223 45 S C 0.863 175.373 174.600 -0.151 0.000 1.034 45 S CA 0.392 58.546 58.200 -0.077 0.000 0.963 45 S CB -0.334 62.836 63.200 -0.049 0.000 0.827 45 S HN 0.608 nan 8.310 nan 0.000 0.481 46 L N 3.501 124.547 121.223 -0.295 0.000 2.384 46 L HA 0.159 4.499 4.340 0.000 0.000 0.258 46 L C 1.709 178.129 176.870 -0.750 0.000 1.266 46 L CA -0.100 54.384 54.840 -0.594 0.000 1.162 46 L CB -0.053 41.482 42.059 -0.874 0.000 1.375 46 L HN 0.430 nan 8.230 nan 0.000 0.420 47 T N -2.614 111.714 114.554 -0.376 0.000 2.849 47 T HA -0.206 4.144 4.350 0.000 0.000 0.270 47 T C 1.560 176.161 174.700 -0.165 0.000 1.066 47 T CA 0.818 62.792 62.100 -0.210 0.000 1.130 47 T CB -0.254 68.585 68.868 -0.048 0.000 0.864 47 T HN 0.747 nan 8.240 nan 0.000 0.481 48 W N 1.269 122.551 121.300 -0.030 0.000 2.468 48 W HA 0.292 4.952 4.660 0.000 0.000 0.262 48 W C 0.733 177.229 176.519 -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 1.921 117.767 115.700 0.243 0.000 2.368 54 S HA 0.010 4.480 4.470 0.000 0.000 0.224 54 S C 1.717 176.448 174.600 0.218 0.000 1.029 54 S CA 1.606 59.925 58.200 0.198 0.000 0.988 54 S CB -0.487 62.776 63.200 0.105 0.000 0.838 54 S HN 0.516 nan 8.310 nan 0.000 0.462 55 L N 1.701 123.030 121.223 0.175 0.000 2.046 55 L HA -0.005 4.335 4.340 0.000 0.000 0.208 55 L C 2.018 178.997 176.870 0.181 0.000 1.077 55 L CA 1.539 56.468 54.840 0.149 0.000 0.747 55 L CB -0.847 41.282 42.059 0.117 0.000 0.896 55 L HN 0.296 nan 8.230 nan 0.000 0.432 56 L N -1.312 120.052 121.223 0.235 0.000 2.046 56 L HA -0.226 4.114 4.340 0.000 0.000 0.208 56 L C 2.430 179.511 176.870 0.353 0.000 1.077 56 L CA 1.955 56.953 54.840 0.264 0.000 0.747 56 L CB -1.031 41.165 42.059 0.228 0.000 0.896 56 L HN 0.468 nan 8.230 nan 0.000 0.432 57 Y N -0.312 120.190 120.300 0.336 0.000 2.224 57 Y HA -0.268 4.282 4.550 0.000 0.000 0.289 57 Y C 2.505 178.432 175.900 0.046 0.000 1.146 57 Y CA 1.939 60.118 58.100 0.132 0.000 1.182 57 Y CB -0.041 38.353 38.460 -0.110 0.000 0.983 57 Y HN 0.335 nan 8.280 nan 0.000 0.524 58 Q N -0.433 119.447 119.800 0.133 0.000 2.016 58 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 58 Q C 2.320 178.300 176.000 -0.035 0.000 0.978 58 Q CA 1.265 57.087 55.803 0.031 0.000 0.833 58 Q CB -0.851 27.937 28.738 0.084 0.000 0.895 58 Q HN 0.447 nan 8.270 nan 0.000 0.427 59 L N 0.942 122.180 121.223 0.025 0.000 2.043 59 L HA -0.194 4.146 4.340 0.000 0.000 0.212 59 L C 2.199 179.062 176.870 -0.012 0.000 1.075 59 L CA 1.605 56.458 54.840 0.021 0.000 0.752 59 L CB -0.741 41.358 42.059 0.066 0.000 0.891 59 L HN 0.178 nan 8.230 nan 0.000 0.432 60 I N -2.167 118.394 120.570 -0.015 0.000 2.277 60 I HA -0.230 3.940 4.170 0.000 0.000 0.243 60 I C 2.363 178.381 176.117 -0.164 0.000 1.094 60 I CA 0.997 62.283 61.300 -0.024 0.000 1.393 60 I CB -0.356 37.683 38.000 0.066 0.000 1.078 60 I HN 0.099 nan 8.210 nan 0.000 0.417 61 S N 0.336 115.833 115.700 -0.337 0.000 2.400 61 S HA -0.194 4.276 4.470 0.000 0.000 0.232 61 S C 2.082 176.558 174.600 -0.206 0.000 1.025 61 S CA 2.053 60.029 58.200 -0.372 0.000 0.993 61 S CB -0.486 62.368 63.200 -0.576 0.000 0.808 61 S HN 0.653 nan 8.310 nan 0.000 0.478 62 T N -0.399 114.064 114.554 -0.153 0.000 3.072 62 T HA 0.068 4.418 4.350 0.000 0.000 0.266 62 T C 1.343 175.970 174.700 -0.120 0.000 1.127 62 T CA 0.543 62.578 62.100 -0.108 0.000 1.107 62 T CB -0.096 68.731 68.868 -0.068 0.000 0.910 62 T HN 0.089 nan 8.240 nan 0.000 0.513 63 R N 0.689 121.091 120.500 -0.163 0.000 2.466 63 R HA 0.443 4.783 4.340 0.000 0.000 0.279 63 R C -0.170 176.018 176.300 -0.187 0.000 0.976 63 R CA -0.101 55.862 56.100 -0.228 0.000 1.081 63 R CB -0.057 29.972 30.300 -0.452 0.000 1.215 63 R HN 0.520 nan 8.270 nan 0.000 0.546 64 I N 2.497 122.979 120.570 -0.146 0.000 2.420 64 I HA 0.276 4.446 4.170 0.000 0.000 0.282 64 I C -2.267 173.723 176.117 -0.212 0.000 1.019 64 I CA -2.243 58.982 61.300 -0.125 0.000 1.130 64 I CB 1.866 39.832 38.000 -0.056 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 0.737 177.681 177.300 -0.594 0.000 1.195 65 P CA 0.105 62.864 63.100 -0.568 0.000 0.768 65 P CB 0.736 31.696 31.700 -1.234 0.000 0.838 66 S N 1.734 117.236 115.700 -0.330 0.000 2.420 66 S HA -0.189 4.281 4.470 0.000 0.000 0.237 66 S C 1.399 175.887 174.600 -0.186 0.000 1.023 66 S CA 1.541 59.633 58.200 -0.180 0.000 0.991 66 S CB -0.966 62.210 63.200 -0.039 0.000 0.792 66 S HN 0.670 nan 8.310 nan 0.000 0.488 67 F N 1.153 121.014 119.950 -0.148 0.000 2.407 67 F HA 0.379 4.906 4.527 0.000 0.000 0.299 67 F C 2.136 177.634 175.800 -0.504 0.000 1.097 67 F CA 0.182 58.024 58.000 -0.263 0.000 1.422 67 F CB -0.827 38.025 39.000 -0.248 0.000 1.067 67 F HN 0.133 nan 8.300 nan 0.000 0.539 68 A N -0.512 121.847 122.820 -0.769 0.000 1.898 68 A HA 0.090 4.410 4.320 0.000 0.000 0.214 68 A C 1.530 179.105 177.584 -0.016 0.000 1.183 68 A CA 1.115 52.920 52.037 -0.386 0.000 0.622 68 A CB -0.678 18.175 19.000 -0.244 0.000 0.824 68 A HN 0.294 nan 8.150 nan 0.000 0.444 69 S N -0.372 115.255 115.700 -0.122 0.000 2.130 69 S HA 0.459 4.929 4.470 0.000 0.000 0.165 69 S C -2.096 172.425 174.600 -0.131 0.000 1.677 69 S CA -1.355 56.756 58.200 -0.148 0.000 1.227 69 S CB 0.560 63.606 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 0.216 70 P C 0.313 177.580 177.300 -0.054 0.000 1.157 70 P CA 1.483 64.551 63.100 -0.054 0.000 0.880 70 P CB 0.018 31.704 31.700 -0.023 0.000 0.791 71 N N -1.461 117.202 118.700 -0.062 0.000 2.270 71 N HA 0.317 5.057 4.740 0.000 0.000 0.198 71 N C 0.646 176.119 175.510 -0.062 0.000 1.117 71 N CA 0.501 53.520 53.050 -0.051 0.000 0.845 71 N CB 0.263 38.728 38.487 -0.036 0.000 0.980 71 N HN 0.142 nan 8.380 nan 0.000 0.486 72 G N 0.538 109.282 108.800 -0.094 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 44.105 45.100 -0.091 0.000 0.856 72 G HN 0.122 nan 8.290 nan 0.000 0.538 73 L N 1.475 122.620 121.223 -0.130 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 -0.106 0.000 1.182 73 L CA -0.475 54.258 54.840 -0.178 0.000 0.858 73 L CB 0.693 42.671 42.059 -0.136 0.000 1.120 73 L HN 0.766 nan 8.230 nan 0.000 0.474 77 E N 1.417 121.686 120.200 0.116 0.000 2.235 77 E HA 0.274 4.624 4.350 0.000 0.000 0.265 77 E C -0.652 176.055 176.600 0.178 0.000 0.940 77 E CA -0.648 55.810 56.400 0.097 0.000 0.819 77 E CB 1.639 31.394 29.700 0.091 0.000 1.206 77 E HN 0.477 nan 8.360 nan 0.000 0.409 78 Q N -0.404 119.431 119.800 0.057 0.000 2.503 78 Q HA -0.225 4.115 4.340 0.000 0.000 0.267 78 Q C 0.838 176.647 176.000 -0.318 0.000 1.030 78 Q CA 0.862 56.638 55.803 -0.044 0.000 1.041 78 Q CB -2.085 26.701 28.738 0.081 0.000 1.406 78 Q HN 0.803 nan 8.270 nan 0.000 0.524 79 T N -2.666 111.789 114.554 -0.164 0.000 3.085 79 T HA 0.194 4.544 4.350 0.000 0.000 0.263 79 T C 0.676 175.294 174.700 -0.136 0.000 1.127 79 T CA 0.516 62.512 62.100 -0.173 0.000 1.103 79 T CB 0.180 69.058 68.868 0.017 0.000 0.921 79 T HN 0.343 nan 8.240 nan 0.000 0.510 80 I N 2.090 122.595 120.570 -0.109 0.000 2.389 80 I HA 0.291 4.461 4.170 0.000 0.000 0.288 80 I C -0.462 175.614 176.117 -0.068 0.000 0.999 80 I CA -1.080 60.180 61.300 -0.067 0.000 1.129 80 I CB 1.746 39.725 38.000 -0.035 0.000 1.288 80 I HN 0.027 nan 8.210 nan 0.000 0.444 81 D N 4.636 125.002 120.400 -0.056 0.000 2.389 81 D HA -0.037 4.603 4.640 0.000 0.000 0.263 81 D C 1.259 177.543 176.300 -0.026 0.000 1.255 81 D CA 0.256 54.232 54.000 -0.041 0.000 0.914 81 D CB 1.104 41.884 40.800 -0.033 0.000 1.116 81 D HN 0.644 nan 8.370 nan 0.000 0.502 82 S N 3.324 119.012 115.700 -0.021 0.000 2.507 82 S HA -0.095 4.375 4.470 0.000 0.000 0.235 82 S C 1.129 175.723 174.600 -0.010 0.000 0.988 82 S CA 0.280 58.471 58.200 -0.014 0.000 0.944 82 S CB 0.063 63.257 63.200 -0.010 0.000 0.762 82 S HN 0.463 nan 8.310 nan 0.000 0.526 83 N N 1.460 120.154 118.700 -0.010 0.000 2.409 83 N HA 0.026 4.766 4.740 0.000 0.000 0.174 83 N C 1.660 177.164 175.510 -0.009 0.000 1.037 83 N CA 1.642 54.687 53.050 -0.008 0.000 0.898 83 N CB -0.024 38.459 38.487 -0.006 0.000 1.010 83 N HN 0.810 nan 8.380 nan 0.000 0.445 84 T N -4.173 110.374 114.554 -0.012 0.000 2.969 84 T HA 0.312 4.662 4.350 0.000 0.000 0.250 84 T C 1.411 176.104 174.700 -0.013 0.000 1.021 84 T CA 0.739 62.831 62.100 -0.013 0.000 1.003 84 T CB 0.649 69.507 68.868 -0.016 0.000 1.040 84 T HN 0.174 nan 8.240 nan 0.000 0.492 85 G N 1.288 110.080 108.800 -0.013 0.000 2.159 85 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 85 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 85 G C -0.133 174.762 174.900 -0.008 0.000 0.977 85 G CA 0.334 45.428 45.100 -0.010 0.000 0.652 85 G HN 0.708 nan 8.290 nan 0.000 0.531 86 Q N -0.603 119.188 119.800 -0.014 0.000 2.180 86 Q HA 0.621 4.961 4.340 0.000 0.000 0.241 86 Q C 0.564 176.557 176.000 -0.012 0.000 0.970 86 Q CA -1.250 54.545 55.803 -0.013 0.000 0.919 86 Q CB 1.004 29.726 28.738 -0.028 0.000 1.222 86 Q HN 0.178 nan 8.270 nan 0.000 0.482 87 I N 2.142 122.716 120.570 0.007 0.000 2.668 87 I HA -0.087 4.083 4.170 0.000 0.000 0.285 87 I C 0.354 176.474 176.117 0.005 0.000 1.168 87 I CA 0.286 61.602 61.300 0.026 0.000 1.424 87 I CB -0.310 37.758 38.000 0.114 0.000 1.377 87 I HN 0.566 nan 8.210 nan 0.000 0.560 88 Q N 6.640 126.422 119.800 -0.031 0.000 2.262 88 Q HA 0.244 4.584 4.340 0.000 0.000 0.272 88 Q C -0.731 175.286 176.000 0.027 0.000 1.076 88 Q CA 0.646 56.411 55.803 -0.064 0.000 0.905 88 Q CB 0.072 28.660 28.738 -0.249 0.000 1.182 88 Q HN 0.508 nan 8.270 nan 0.000 0.390 89 I N 5.312 125.848 120.570 -0.058 0.000 2.412 89 I HA 0.314 4.484 4.170 0.000 0.000 0.279 89 I C -0.881 175.170 176.117 -0.110 0.000 1.063 89 I CA -0.627 60.498 61.300 -0.291 0.000 1.193 89 I CB 0.378 38.070 38.000 -0.512 0.000 1.370 89 I HN 0.654 nan 8.210 nan 0.000 0.479 90 D N 2.472 122.978 120.400 0.176 0.000 2.583 90 D HA 0.236 4.876 4.640 0.000 0.000 0.248 90 D C 0.309 176.780 176.300 0.284 0.000 1.209 90 D CA -0.793 53.316 54.000 0.182 0.000 0.848 90 D CB 0.548 41.438 40.800 0.150 0.000 1.431 90 D HN -0.063 nan 8.370 nan 0.000 0.436 91 N N 0.185 118.931 118.700 0.078 0.000 2.132 91 N HA -0.201 4.539 4.740 0.000 0.000 0.191 91 N C 1.162 176.686 175.510 0.023 0.000 1.015 91 N CA 1.187 54.191 53.050 -0.078 0.000 0.864 91 N CB -0.130 37.949 38.487 -0.682 0.000 1.006 91 N HN 0.677 nan 8.380 nan 0.000 0.430 92 E N -0.323 119.874 120.200 -0.004 0.000 2.268 92 E HA -0.139 4.211 4.350 0.000 0.000 0.195 92 E C 0.320 176.764 176.600 -0.260 0.000 0.995 92 E CA 0.837 57.173 56.400 -0.107 0.000 0.836 92 E CB 0.066 29.680 29.700 -0.144 0.000 0.763 92 E HN 0.575 nan 8.360 nan 0.000 0.491 93 H N -1.286 117.896 119.070 0.187 0.000 2.672 93 H HA 0.215 4.771 4.556 0.000 0.000 0.277 93 H C -0.056 175.370 175.328 0.163 0.000 1.074 93 H CA -0.307 55.866 56.048 0.209 0.000 1.173 93 H CB 0.450 30.363 29.762 0.252 0.000 1.558 93 H HN -0.146 nan 8.280 nan 0.000 0.539 94 R N 1.886 122.488 120.500 0.170 0.000 2.296 94 R HA 0.232 4.572 4.340 0.000 0.000 0.323 94 R C -0.991 175.210 176.300 -0.165 0.000 1.067 94 R CA -0.075 55.891 56.100 -0.223 0.000 0.946 94 R CB 0.064 30.391 30.300 0.045 0.000 0.991 94 R HN 0.189 nan 8.270 nan 0.000 0.448 95 L N 5.562 126.606 121.223 -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 -0.172 0.000 1.013 95 L CA -1.079 53.682 54.840 -0.131 0.000 0.816 95 L CB 1.654 43.694 42.059 -0.031 0.000 1.287 95 L HN 0.500 nan 8.230 nan 0.000 0.435 96 L N 1.717 122.874 121.223 -0.111 0.000 2.371 96 L HA 0.682 5.022 4.340 0.000 0.000 0.262 96 L C -0.659 176.132 176.870 -0.132 0.000 1.006 96 L CA -0.685 54.061 54.840 -0.156 0.000 0.818 96 L CB 2.457 44.400 42.059 -0.193 0.000 1.354 96 L HN 0.546 nan 8.230 nan 0.000 0.415 97 R N 1.127 121.532 120.500 -0.158 0.000 2.515 97 R HA 0.354 4.694 4.340 0.000 0.000 0.291 97 R C -2.079 174.220 176.300 -0.001 0.000 1.046 97 R CA -0.473 55.558 56.100 -0.115 0.000 0.914 97 R CB 1.297 31.377 30.300 -0.367 0.000 1.191 97 R HN 0.515 nan 8.270 nan 0.000 0.435 98 W N 3.818 125.226 121.300 0.180 0.000 2.322 98 W HA 0.343 5.003 4.660 0.000 0.000 0.307 98 W C 0.112 176.798 176.519 0.279 0.000 1.220 98 W CA 0.146 57.642 57.345 0.251 0.000 1.210 98 W CB 1.036 30.635 29.460 0.231 0.000 1.223 98 W HN 0.320 nan 8.180 nan 0.000 0.511 99 D N 1.722 122.497 120.400 0.625 0.000 2.837 99 D HA 0.214 4.854 4.640 0.000 0.000 0.220 99 D C 0.676 177.347 176.300 0.618 0.000 1.236 99 D CA -0.532 53.806 54.000 0.564 0.000 0.838 99 D CB 1.843 42.984 40.800 0.567 0.000 1.647 99 D HN 0.289 nan 8.370 nan 0.000 0.486 100 R N 1.348 122.164 120.500 0.526 0.000 2.275 100 R HA 0.116 4.456 4.340 0.000 0.000 0.199 100 R C 0.429 176.987 176.300 0.431 0.000 0.989 100 R CA 0.153 56.544 56.100 0.484 0.000 1.016 100 R CB 0.239 30.776 30.300 0.395 0.000 0.918 100 R HN 0.192 nan 8.270 nan 0.000 0.473 101 R N 1.991 122.696 120.500 0.341 0.000 2.438 101 R HA 0.168 4.508 4.340 0.000 0.000 0.287 101 R C -2.124 174.059 176.300 -0.196 0.000 1.077 101 R CA -1.469 54.688 56.100 0.096 0.000 1.034 101 R CB 0.350 30.698 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 -2.244 174.570 177.300 -0.810 0.000 1.266 102 P CA -1.841 60.708 63.100 -0.919 0.000 0.807 102 P CB 0.705 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 1.099 177.874 177.300 -0.875 0.000 1.150 103 P CA 1.585 63.849 63.100 -1.393 0.000 0.843 103 P CB -0.328 30.200 31.700 -1.953 0.000 0.787 104 N N -0.724 117.776 118.700 -0.332 0.000 2.364 104 N HA -0.141 4.599 4.740 0.000 0.000 0.183 104 N C 1.449 176.953 175.510 -0.009 0.000 1.022 104 N CA 1.127 54.249 53.050 0.119 0.000 0.883 104 N CB -0.703 37.854 38.487 0.116 0.000 0.965 104 N HN 0.238 nan 8.380 nan 0.000 0.438 105 D N 0.111 120.388 120.400 -0.205 0.000 2.394 105 D HA 0.037 4.677 4.640 0.000 0.000 0.237 105 D C 1.910 178.018 176.300 -0.320 0.000 1.028 105 D CA 0.208 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 -0.517 0.000 2.163 106 I HA -0.219 3.951 4.170 0.000 0.000 0.243 106 I C 2.195 177.962 176.117 -0.584 0.000 1.085 106 I CA 0.922 61.782 61.300 -0.734 0.000 1.347 106 I CB -1.331 35.953 38.000 -1.193 0.000 1.044 106 I HN 0.065 nan 8.210 nan 0.000 0.408 107 F N 0.237 119.675 119.950 -0.854 0.000 2.604 107 F HA -0.069 4.458 4.527 0.000 0.000 0.298 107 F C 2.205 177.532 175.800 -0.789 0.000 1.131 107 F CA 0.436 57.811 58.000 -1.041 0.000 1.457 107 F CB -0.967 36.860 39.000 -1.955 0.000 1.095 107 F HN 0.071 nan 8.300 nan 0.000 0.574 108 L N -0.154 120.891 121.223 -0.297 0.000 2.221 108 L HA 0.125 4.465 4.340 0.000 0.000 0.202 108 L C 1.706 178.542 176.870 -0.056 0.000 1.074 108 L CA 1.580 56.430 54.840 0.017 0.000 0.795 108 L CB -0.441 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 -0.207 118.408 118.700 -0.140 0.000 2.294 109 N HA 0.243 4.983 4.740 0.000 0.000 0.186 109 N C 0.941 176.335 175.510 -0.193 0.000 1.107 109 N CA 0.848 53.820 53.050 -0.131 0.000 0.884 109 N CB 0.700 39.121 38.487 -0.110 0.000 1.030 109 N HN 0.427 nan 8.380 nan 0.000 0.482 110 G N 1.303 109.903 108.800 -0.334 0.000 2.593 110 G HA2 -0.268 3.692 3.960 0.000 0.000 0.237 110 G HA3 -0.268 3.692 3.960 0.000 0.000 0.237 110 G C -1.044 173.518 174.900 -0.563 0.000 1.312 110 G CA -0.595 44.240 45.100 -0.442 0.000 0.896 110 G HN 0.135 nan 8.290 nan 0.000 0.574 111 F N 0.738 120.603 119.950 -0.141 0.000 2.313 111 F HA 0.604 5.131 4.527 0.000 0.000 0.369 111 F C 1.022 176.773 175.800 -0.082 0.000 1.109 111 F CA -0.627 57.297 58.000 -0.126 0.000 1.132 111 F CB 0.904 39.821 39.000 -0.138 0.000 1.291 111 F HN 0.368 nan 8.300 nan 0.000 0.496 112 I N 5.499 126.121 120.570 0.086 0.000 2.396 112 I HA 0.312 4.482 4.170 0.000 0.000 0.292 112 I C -2.044 174.108 176.117 0.059 0.000 0.999 112 I CA -2.029 59.297 61.300 0.042 0.000 1.310 112 I CB 1.206 39.218 38.000 0.020 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 0.158 177.473 177.300 0.024 0.000 1.240 113 P CA -0.399 62.706 63.100 0.009 0.000 0.791 113 P CB 0.600 32.261 31.700 -0.065 0.000 0.978 114 R N -0.104 120.414 120.500 0.030 0.000 2.120 114 R HA 0.006 4.346 4.340 0.000 0.000 0.234 114 R C 0.133 176.452 176.300 0.030 0.000 1.123 114 R CA 0.865 56.987 56.100 0.036 0.000 0.975 114 R CB -0.372 29.953 30.300 0.043 0.000 0.866 114 R HN 0.274 nan 8.270 nan 0.000 0.446 115 V N 1.014 120.937 119.914 0.014 0.000 2.370 115 V HA 0.106 4.226 4.120 0.000 0.000 0.283 115 V C 0.819 176.941 176.094 0.047 0.000 1.023 115 V CA -0.157 62.158 62.300 0.024 0.000 0.857 115 V CB 1.601 33.429 31.823 0.008 0.000 0.985 115 V HN 0.339 nan 8.190 nan 0.000 0.443 116 T N -0.323 114.285 114.554 0.090 0.000 3.003 116 T HA 0.119 4.469 4.350 0.000 0.000 0.261 116 T C 0.516 175.373 174.700 0.262 0.000 1.003 116 T CA -0.327 61.872 62.100 0.165 0.000 0.917 116 T CB -0.073 68.869 68.868 0.123 0.000 1.084 116 T HN 0.629 nan 8.240 nan 0.000 0.522 117 N N 1.510 120.298 118.700 0.147 0.000 2.509 117 N HA 0.160 4.900 4.740 0.000 0.000 0.287 117 N C -0.600 174.888 175.510 -0.038 0.000 1.121 117 N CA -0.593 52.474 53.050 0.027 0.000 0.977 117 N CB 1.492 39.967 38.487 -0.021 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 0.079 55.576 55.803 -0.510 0.000 0.890 118 Q CB 0.347 28.536 28.738 -0.914 0.000 1.200 118 Q HN 0.646 nan 8.270 nan 0.000 0.396 119 N N 4.848 123.520 118.700 -0.045 0.000 2.747 119 N HA 0.102 4.842 4.740 0.000 0.000 0.262 119 N C -0.971 174.555 175.510 0.027 0.000 1.261 119 N CA -0.176 52.868 53.050 -0.012 0.000 0.809 119 N CB 0.700 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 0.980 122.213 121.223 0.017 0.000 2.682 120 L HA 0.206 4.546 4.340 0.000 0.000 0.240 120 L C 0.447 177.336 176.870 0.031 0.000 1.178 120 L CA 0.204 55.067 54.840 0.037 0.000 0.970 120 L CB -0.352 41.727 42.059 0.033 0.000 1.179 120 L HN 0.255 nan 8.230 nan 0.000 0.435 121 S N 0.604 116.321 115.700 0.027 0.000 2.654 121 S HA 0.313 4.783 4.470 0.000 0.000 0.283 121 S C -1.718 172.903 174.600 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 0.055 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 0.030 0.000 0.809 122 P CB -0.941 30.767 31.700 0.013 0.000 1.503 123 V N -2.191 117.760 119.914 0.062 0.000 3.923 123 V HA 0.023 4.143 4.120 0.000 0.000 0.292 123 V C 1.745 177.913 176.094 0.124 0.000 1.070 123 V CA 0.232 62.579 62.300 0.078 0.000 1.103 123 V CB -0.081 31.777 31.823 0.058 0.000 1.175 123 V HN -0.105 nan 8.190 nan 0.000 0.471 124 E N 0.144 120.423 120.200 0.131 0.000 2.338 124 E HA -0.136 4.214 4.350 0.000 0.000 0.197 124 E C 1.691 178.396 176.600 0.176 0.000 1.007 124 E CA 1.175 57.681 56.400 0.178 0.000 0.849 124 E CB -0.453 29.316 29.700 0.116 0.000 0.774 124 E HN 0.839 nan 8.360 nan 0.000 0.506 125 D N 0.160 120.621 120.400 0.101 0.000 2.149 125 D HA -0.154 4.486 4.640 0.000 0.000 0.194 125 D C 1.788 178.074 176.300 -0.023 0.000 1.001 125 D CA 2.176 56.195 54.000 0.032 0.000 0.849 125 D CB -0.358 40.449 40.800 0.011 0.000 0.939 125 D HN 0.334 nan 8.370 nan 0.000 0.449 126 T N -3.701 110.900 114.554 0.078 0.000 3.092 126 T HA 0.047 4.397 4.350 0.000 0.000 0.258 126 T C 0.533 175.490 174.700 0.428 0.000 1.031 126 T CA -0.455 61.728 62.100 0.139 0.000 0.925 126 T CB -0.596 68.327 68.868 0.092 0.000 1.036 126 T HN 0.218 nan 8.240 nan 0.000 0.544 127 H N 1.642 120.888 119.070 0.293 0.000 3.330 127 H HA 0.289 4.845 4.556 0.000 0.000 0.260 127 H C 1.373 176.881 175.328 0.300 0.000 1.439 127 H CA -0.823 55.373 56.048 0.247 0.000 1.540 127 H CB 0.082 29.938 29.762 0.157 0.000 1.698 127 H HN 0.077 nan 8.280 nan 0.000 0.516 128 L N 4.096 125.561 121.223 0.404 0.000 2.013 128 L HA -0.231 4.109 4.340 0.000 0.000 0.212 128 L C 1.633 178.591 176.870 0.146 0.000 1.073 128 L CA 1.693 56.551 54.840 0.031 0.000 0.753 128 L CB -0.427 41.530 42.059 -0.171 0.000 0.890 128 L HN 0.681 nan 8.230 nan 0.000 0.432 129 L N -0.782 120.579 121.223 0.229 0.000 2.093 129 L HA -0.195 4.145 4.340 0.000 0.000 0.208 129 L C 2.235 179.096 176.870 -0.016 0.000 1.085 129 L CA 1.076 55.932 54.840 0.028 0.000 0.755 129 L CB -0.593 41.479 42.059 0.021 0.000 0.904 129 L HN 0.358 nan 8.230 nan 0.000 0.435 130 N N -0.804 117.839 118.700 -0.096 0.000 2.188 130 N HA -0.229 4.511 4.740 0.000 0.000 0.184 130 N C 1.642 177.125 175.510 -0.045 0.000 1.018 130 N CA 1.050 53.960 53.050 -0.233 0.000 0.858 130 N CB -0.347 37.801 38.487 -0.566 0.000 0.989 130 N HN 0.330 nan 8.380 nan 0.000 0.426 131 Y N 1.376 121.668 120.300 -0.013 0.000 2.145 131 Y HA -0.090 4.460 4.550 0.000 0.000 0.286 131 Y C 1.908 177.839 175.900 0.052 0.000 1.145 131 Y CA 1.485 59.610 58.100 0.041 0.000 1.148 131 Y CB -0.499 38.050 38.460 0.148 0.000 0.981 131 Y HN -0.011 nan 8.280 nan 0.000 0.507 132 L N -0.094 121.028 121.223 -0.169 0.000 2.141 132 L HA -0.129 4.211 4.340 0.000 0.000 0.209 132 L C 2.740 179.722 176.870 0.187 0.000 1.094 132 L CA 1.614 56.384 54.840 -0.115 0.000 0.763 132 L CB -0.466 41.570 42.059 -0.038 0.000 0.908 132 L HN 0.149 nan 8.230 nan 0.000 0.437 133 R N -0.317 120.263 120.500 0.133 0.000 2.140 133 R HA -0.082 4.258 4.340 0.000 0.000 0.213 133 R C 2.095 178.681 176.300 0.476 0.000 1.059 133 R CA 1.612 57.895 56.100 0.305 0.000 1.000 133 R CB 0.168 30.475 30.300 0.011 0.000 0.910 133 R HN 0.412 nan 8.270 nan 0.000 0.455 134 T N -3.793 110.828 114.554 0.112 0.000 2.959 134 T HA 0.109 4.459 4.350 0.000 0.000 0.254 134 T C 0.425 174.731 174.700 -0.657 0.000 1.003 134 T CA 0.272 62.305 62.100 -0.111 0.000 0.950 134 T CB 0.256 69.071 68.868 -0.088 0.000 1.090 134 T HN 0.275 nan 8.240 nan 0.000 0.503 135 N N 1.540 119.814 118.700 -0.710 0.000 2.818 135 N HA -0.161 4.579 4.740 0.000 0.000 0.250 135 N C -0.144 175.175 175.510 -0.318 0.000 1.108 135 N CA 0.765 53.352 53.050 -0.772 0.000 0.745 135 N CB -1.828 35.856 38.487 -1.338 0.000 1.104 135 N HN 0.874 nan 8.380 nan 0.000 0.557 136 S N -0.883 114.728 115.700 -0.148 0.000 2.573 136 S HA 0.468 4.938 4.470 0.000 0.000 0.277 136 S C -2.318 172.348 174.600 0.109 0.000 1.346 136 S CA -0.980 57.210 58.200 -0.017 0.000 1.034 136 S CB 0.882 64.086 63.200 0.007 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 -0.241 177.130 177.300 0.118 0.000 1.204 137 P CA 0.009 63.167 63.100 0.097 0.000 0.768 137 P CB 0.721 32.452 31.700 0.052 0.000 0.842 138 S N 1.653 117.409 115.700 0.092 0.000 2.727 138 S HA 0.405 4.875 4.470 0.000 0.000 0.278 138 S C 0.662 175.153 174.600 -0.182 0.000 1.186 138 S CA -0.759 57.429 58.200 -0.020 0.000 0.836 138 S CB 0.261 63.516 63.200 0.091 0.000 1.186 138 S HN 0.341 nan 8.310 nan 0.000 0.499 139 I N -1.338 118.957 120.570 -0.457 0.000 3.684 139 I HA 0.441 4.611 4.170 0.000 0.000 0.304 139 I C -0.738 175.036 176.117 -0.572 0.000 1.278 139 I CA -0.229 60.781 61.300 -0.483 0.000 1.272 139 I CB -0.497 37.186 38.000 -0.530 0.000 1.029 139 I HN 0.278 nan 8.210 nan 0.000 0.458 140 F N 1.263 121.034 119.950 -0.299 0.000 2.379 140 F HA 0.602 5.129 4.527 0.000 0.000 0.332 140 F C 0.214 175.859 175.800 -0.258 0.000 1.096 140 F CA -0.921 56.846 58.000 -0.388 0.000 1.105 140 F CB 1.213 39.710 39.000 -0.839 0.000 1.189 140 F HN -0.335 nan 8.300 nan 0.000 0.515 141 V N 1.925 121.909 119.914 0.117 0.000 2.531 141 V HA 0.394 4.514 4.120 0.000 0.000 0.301 141 V C -0.465 175.751 176.094 0.204 0.000 1.034 141 V CA -0.747 61.629 62.300 0.127 0.000 0.865 141 V CB 1.879 33.749 31.823 0.079 0.000 0.995 141 V HN 0.826 nan 8.190 nan 0.000 0.424 142 S N 2.977 118.788 115.700 0.184 0.000 2.617 142 S HA 0.809 5.279 4.470 0.000 0.000 0.283 142 S C 0.147 174.771 174.600 0.040 0.000 1.189 142 S CA -0.526 57.771 58.200 0.162 0.000 1.036 142 S CB 1.721 65.009 63.200 0.145 0.000 1.014 142 S HN 0.993 nan 8.310 nan 0.000 0.522 143 T N -1.185 113.417 114.554 0.079 0.000 2.883 143 T HA 0.731 5.081 4.350 0.000 0.000 0.296 143 T C -0.561 174.145 174.700 0.011 0.000 1.117 143 T CA -0.756 61.357 62.100 0.021 0.000 1.006 143 T CB 1.799 70.718 68.868 0.085 0.000 1.191 143 T HN 0.456 nan 8.240 nan 0.000 0.508 144 T N 0.110 114.665 114.554 0.003 0.000 2.907 144 T HA 0.549 4.899 4.350 0.000 0.000 0.292 144 T C -0.560 174.162 174.700 0.036 0.000 1.043 144 T CA -0.869 61.232 62.100 0.002 0.000 1.003 144 T CB 1.050 69.932 68.868 0.022 0.000 1.084 144 T HN 0.700 nan 8.240 nan 0.000 0.483 145 R N 1.912 122.439 120.500 0.045 0.000 2.543 145 R HA 0.574 4.914 4.340 0.000 0.000 0.277 145 R C 0.403 176.735 176.300 0.053 0.000 1.074 145 R CA -0.548 55.583 56.100 0.051 0.000 1.076 145 R CB 0.530 30.864 30.300 0.058 0.000 0.993 145 R HN 0.715 nan 8.270 nan 0.000 0.459 146 A N 3.380 126.227 122.820 0.045 0.000 2.445 146 A HA 0.160 4.480 4.320 0.000 0.000 0.242 146 A C -0.002 177.553 177.584 -0.049 0.000 1.075 146 A CA -0.034 51.995 52.037 -0.014 0.000 0.777 146 A CB 0.351 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 0.347 120.698 120.500 -0.248 0.000 2.514 147 R HA 0.578 4.918 4.340 0.000 0.000 0.301 147 R C -1.718 174.272 176.300 -0.516 0.000 0.962 147 R CA -0.241 55.744 56.100 -0.192 0.000 0.882 147 R CB 1.495 31.759 30.300 -0.060 0.000 1.143 147 R HN 0.750 nan 8.270 nan 0.000 0.452 148 Y N 0.735 121.066 120.300 0.053 0.000 2.545 148 Y HA 0.240 4.790 4.550 0.000 0.000 0.348 148 Y C 0.369 176.295 175.900 0.043 0.000 1.002 148 Y CA -1.144 56.986 58.100 0.050 0.000 1.039 148 Y CB 1.456 39.945 38.460 0.048 0.000 1.271 148 Y HN 0.669 nan 8.280 nan 0.000 0.467 149 N N -0.042 118.767 118.700 0.182 0.000 2.431 149 N HA 0.098 4.838 4.740 0.000 0.000 0.289 149 N C 0.152 175.733 175.510 0.118 0.000 1.277 149 N CA -0.332 52.788 53.050 0.116 0.000 0.972 149 N CB 0.284 38.820 38.487 0.081 0.000 1.143 149 N HN 0.542 nan 8.380 nan 0.000 0.578 150 N N -0.672 118.076 118.700 0.079 0.000 2.381 150 N HA 0.011 4.751 4.740 0.000 0.000 0.182 150 N C 1.152 176.698 175.510 0.059 0.000 1.025 150 N CA 0.497 53.585 53.050 0.064 0.000 0.888 150 N CB -0.237 38.278 38.487 0.046 0.000 0.965 150 N HN 0.500 nan 8.380 nan 0.000 0.438 151 L N -0.272 120.990 121.223 0.066 0.000 2.599 151 L HA 0.127 4.467 4.340 0.000 0.000 0.230 151 L C 1.154 178.066 176.870 0.070 0.000 1.141 151 L CA 0.169 55.044 54.840 0.059 0.000 0.877 151 L CB -0.453 41.641 42.059 0.058 0.000 1.009 151 L HN 0.143 nan 8.230 nan 0.000 0.447 152 G N 0.612 109.470 108.800 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 0.132 175.164 174.900 0.220 0.000 0.991 152 G CA -0.122 45.036 45.100 0.097 0.000 0.689 152 G HN 0.252 nan 8.290 nan 0.000 0.522 153 L N 0.182 121.550 121.223 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 -0.748 54.239 54.840 0.245 0.000 0.804 153 L CB 1.331 43.470 42.059 0.133 0.000 1.174 153 L HN 0.269 nan 8.230 nan 0.000 0.438 154 E N 3.393 123.706 120.200 0.187 0.000 2.376 154 E HA 0.256 4.606 4.350 0.000 0.000 0.266 154 E C -0.755 175.793 176.600 -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 30.396 29.700 -0.159 0.000 0.972 154 E HN 0.444 nan 8.360 nan 0.000 0.439 155 I N -0.077 120.404 120.570 -0.147 0.000 3.067 155 I HA 0.432 4.602 4.170 0.000 0.000 0.312 155 I C -0.136 175.956 176.117 -0.041 0.000 1.073 155 I CA -1.152 60.117 61.300 -0.051 0.000 1.016 155 I CB 1.768 39.757 38.000 -0.018 0.000 1.227 155 I HN 0.197 nan 8.210 nan 0.000 0.456 156 T N 4.190 118.746 114.554 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 -0.186 61.934 62.100 0.034 0.000 1.162 156 T CB -0.437 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 0.183 nan 4.420 nan 0.000 0.284 157 P C -0.487 176.953 177.300 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 0.240 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 -0.854 175.705 176.519 0.065 0.000 1.383 158 W CA 1.203 58.567 57.345 0.031 0.000 1.283 158 W CB 0.001 29.474 29.460 0.021 0.000 1.253 158 W HN 0.164 nan 8.180 nan 0.000 0.563 159 T N 8.535 122.659 114.554 -0.717 0.000 2.876 159 T HA 0.348 4.698 4.350 0.000 0.000 0.289 159 T C -2.539 171.243 174.700 -1.531 0.000 1.014 159 T CA -1.397 60.096 62.100 -1.012 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 0.381 177.248 177.300 -0.722 0.000 1.218 160 P CA -0.121 62.361 63.100 -1.029 0.000 0.780 160 P CB 0.467 31.803 31.700 -0.605 0.000 0.901 161 H N 0.177 118.957 119.070 -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 1.638 57.486 56.048 -0.334 0.000 1.330 161 H CB 0.056 29.678 29.762 -0.233 0.000 1.388 161 H HN 0.427 nan 8.280 nan 0.000 0.526 162 S N 0.097 115.748 115.700 -0.081 0.000 2.631 162 S HA 0.220 4.690 4.470 0.000 0.000 0.217 162 S C 2.076 176.604 174.600 -0.120 0.000 0.958 162 S CA 0.137 58.308 58.200 -0.049 0.000 0.920 162 S CB 0.283 63.511 63.200 0.046 0.000 0.776 162 S HN 0.431 nan 8.310 nan 0.000 0.517 163 A N 2.816 125.475 122.820 -0.268 0.000 1.986 163 A HA -0.155 4.165 4.320 0.000 0.000 0.220 163 A C 1.972 179.427 177.584 -0.215 0.000 1.171 163 A CA 1.731 53.559 52.037 -0.348 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 -0.511 118.092 118.700 -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 -0.131 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 0.834 119.513 118.700 -0.036 0.000 2.419 165 N HA 0.236 4.976 4.740 0.000 0.000 0.277 165 N C -0.505 175.009 175.510 0.007 0.000 1.006 165 N CA -0.528 52.515 53.050 -0.010 0.000 0.923 165 N CB 1.043 39.526 38.487 -0.007 0.000 1.140 165 N HN 0.090 nan 8.380 nan 0.000 0.488 166 N N 0.299 119.001 118.700 0.004 0.000 1.220 166 N HA -0.261 4.479 4.740 0.000 0.000 0.114 166 N C -1.017 174.489 175.510 -0.006 0.000 0.835 166 N CA 0.896 53.939 53.050 -0.012 0.000 0.863 166 N CB -0.472 38.009 38.487 -0.010 0.000 0.992 166 N HN 0.395 nan 8.380 nan 0.000 0.632 167 I N 0.968 121.521 120.570 -0.029 0.000 2.339 167 I HA 0.571 4.741 4.170 0.000 0.000 0.290 167 I C -0.428 175.707 176.117 0.030 0.000 0.994 167 I CA -0.353 60.927 61.300 -0.034 0.000 1.191 167 I CB 1.011 38.940 38.000 -0.119 0.000 1.343 167 I HN 0.322 nan 8.210 nan 0.000 0.458 168 I N 5.704 126.289 120.570 0.026 0.000 2.894 168 I HA 0.455 4.625 4.170 0.000 0.000 0.302 168 I C -1.535 174.607 176.117 0.043 0.000 1.188 168 I CA -0.556 60.839 61.300 0.158 0.000 1.014 168 I CB 2.530 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 4.672 125.193 120.300 0.368 0.000 2.468 169 Y HA 0.564 5.114 4.550 0.000 0.000 0.342 169 Y C -0.153 175.804 175.900 0.094 0.000 1.021 169 Y CA -0.676 57.511 58.100 0.145 0.000 1.079 169 Y CB 1.613 39.976 38.460 -0.162 0.000 1.226 169 Y HN 0.334 nan 8.280 nan 0.000 0.460 170 R N 3.061 123.537 120.500 -0.040 0.000 2.310 170 R HA 0.351 4.691 4.340 0.000 0.000 0.316 170 R C -1.781 174.290 176.300 -0.383 0.000 1.004 170 R CA -0.583 55.254 56.100 -0.437 0.000 0.900 170 R CB 0.338 30.200 30.300 -0.730 0.000 1.152 170 R HN 0.714 nan 8.270 nan 0.000 0.513 171 Y N 1.485 121.717 120.300 -0.114 0.000 2.309 171 Y HA 0.108 4.658 4.550 0.000 0.000 0.327 171 Y C 0.633 176.449 175.900 -0.140 0.000 1.172 171 Y CA 0.033 58.120 58.100 -0.022 0.000 1.280 171 Y CB 0.979 39.582 38.460 0.238 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 -0.005 0.000 2.133 172 E HA 0.515 4.865 4.350 0.000 0.000 0.274 172 E C -1.494 175.041 176.600 -0.107 0.000 0.930 172 E CA -0.371 55.939 56.400 -0.150 0.000 0.770 172 E CB 0.646 30.222 29.700 -0.207 0.000 1.104 172 E HN 0.614 nan 8.360 nan 0.000 0.403 173 I N 3.926 124.360 120.570 -0.226 0.000 2.689 173 I HA 0.405 4.575 4.170 0.000 0.000 0.299 173 I C -1.110 174.785 176.117 -0.370 0.000 1.059 173 I CA -0.867 60.359 61.300 -0.123 0.000 1.055 173 I CB 1.598 39.567 38.000 -0.053 0.000 1.243 173 I HN 0.478 nan 8.210 nan 0.000 0.425 174 F N 4.210 124.314 119.950 0.256 0.000 2.716 174 F HA 0.722 5.249 4.527 0.000 0.000 0.354 174 F C 0.056 176.007 175.800 0.251 0.000 1.168 174 F CA -0.394 57.778 58.000 0.287 0.000 1.045 174 F CB 1.729 40.976 39.000 0.412 0.000 1.311 174 F HN 0.440 nan 8.300 nan 0.000 0.477 175 A N 4.023 126.952 122.820 0.182 0.000 2.469 175 A HA 0.974 5.294 4.320 0.000 0.000 0.299 175 A C -2.979 174.539 177.584 -0.110 0.000 1.098 175 A CA -1.919 49.988 52.037 -0.217 0.000 0.737 175 A CB 2.101 20.885 19.000 -0.359 0.000 1.312 175 A HN 0.273 nan 8.150 nan 0.000 0.414 176 P HA 0.485 nan 4.420 nan 0.000 0.282 176 P C 0.679 177.995 177.300 0.026 0.000 1.249 176 P CA 1.381 64.409 63.100 -0.119 0.000 0.806 176 P CB 1.194 32.779 31.700 -0.192 0.000 0.984 177 G N 1.219 110.050 108.800 0.052 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 -0.039 174.797 174.900 -0.107 0.000 1.277 177 G CA 0.383 45.505 45.100 0.038 0.000 0.910 177 G HN 1.246 nan 8.290 nan 0.000 0.576 178 G N -1.947 106.643 108.800 -0.349 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 -0.433 174.295 174.900 -0.286 0.000 1.181 178 G CA -0.016 44.570 45.100 -0.857 0.000 0.762 178 G HN 1.591 nan 8.290 nan 0.000 0.641 179 I N 1.461 121.902 120.570 -0.214 0.000 2.342 179 I HA 0.209 4.379 4.170 0.000 0.000 0.291 179 I C 0.134 176.219 176.117 -0.054 0.000 1.010 179 I CA -0.506 60.764 61.300 -0.050 0.000 1.308 179 I CB 1.500 39.506 38.000 0.011 0.000 1.400 179 I HN 0.494 nan 8.210 nan 0.000 0.488 180 D N 7.617 128.024 120.400 0.011 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 -0.220 53.808 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 3.494 124.095 120.570 0.051 0.000 2.127 181 I HA -0.288 3.882 4.170 0.000 0.000 0.241 181 I C 1.766 177.978 176.117 0.159 0.000 1.075 181 I CA 0.910 62.293 61.300 0.138 0.000 1.334 181 I CB -0.957 37.136 38.000 0.155 0.000 1.040 181 I HN 0.389 nan 8.210 nan 0.000 0.405 182 N N 1.124 119.875 118.700 0.086 0.000 2.289 182 N HA -0.091 4.649 4.740 0.000 0.000 0.184 182 N C 1.677 177.195 175.510 0.013 0.000 1.016 182 N CA 1.409 54.499 53.050 0.067 0.000 0.872 182 N CB -0.222 38.284 38.487 0.032 0.000 0.973 182 N HN 0.402 nan 8.380 nan 0.000 0.433 183 A N -0.754 122.034 122.820 -0.053 0.000 2.218 183 A HA 0.178 4.498 4.320 0.000 0.000 0.209 183 A C 1.927 179.417 177.584 -0.156 0.000 1.168 183 A CA 0.409 52.347 52.037 -0.165 0.000 0.804 183 A CB 0.071 18.845 19.000 -0.377 0.000 0.834 183 A HN 0.155 nan 8.150 nan 0.000 0.482 184 S N -0.987 114.602 115.700 -0.184 0.000 2.503 184 S HA 0.367 4.837 4.470 0.000 0.000 0.215 184 S C -0.278 173.886 174.600 -0.726 0.000 1.003 184 S CA 0.068 57.990 58.200 -0.464 0.000 0.910 184 S CB -0.047 62.740 63.200 -0.688 0.000 0.790 184 S HN 0.417 nan 8.310 nan 0.000 0.514 185 F N 1.145 121.082 119.950 -0.022 0.000 2.551 185 F HA 0.468 4.995 4.527 0.000 0.000 0.316 185 F C 0.423 176.230 175.800 0.012 0.000 1.089 185 F CA -1.150 56.843 58.000 -0.012 0.000 0.915 185 F CB 1.238 40.234 39.000 -0.007 0.000 1.186 185 F HN -0.284 nan 8.300 nan 0.000 0.456 186 S N 2.235 118.080 115.700 0.242 0.000 2.549 186 S HA 0.100 4.570 4.470 0.000 0.000 0.286 186 S C 1.504 176.224 174.600 0.200 0.000 1.314 186 S CA -0.435 57.887 58.200 0.202 0.000 1.062 186 S CB 0.607 63.981 63.200 0.290 0.000 0.865 186 S HN 0.621 nan 8.310 nan 0.000 0.498 187 R N 2.565 123.132 120.500 0.112 0.000 2.165 187 R HA -0.197 4.143 4.340 0.000 0.000 0.254 187 R C 0.881 177.185 176.300 0.005 0.000 1.153 187 R CA 1.612 57.744 56.100 0.054 0.000 0.971 187 R CB -0.308 30.009 30.300 0.027 0.000 0.878 187 R HN 0.550 nan 8.270 nan 0.000 0.449 188 N N -0.220 118.470 118.700 -0.016 0.000 2.449 188 N HA -0.030 4.710 4.740 0.000 0.000 0.191 188 N C 0.234 175.507 175.510 -0.395 0.000 1.161 188 N CA 0.747 53.685 53.050 -0.186 0.000 0.863 188 N CB 0.306 38.661 38.487 -0.219 0.000 0.980 188 N HN 0.439 nan 8.380 nan 0.000 0.458 189 H N -1.869 117.207 119.070 0.010 0.000 3.058 189 H HA 0.212 4.768 4.556 0.000 0.000 0.266 189 H C -0.142 175.095 175.328 -0.151 0.000 1.135 189 H CA -0.360 55.680 56.048 -0.013 0.000 1.174 189 H CB 0.424 30.236 29.762 0.083 0.000 1.581 189 H HN -0.034 nan 8.280 nan 0.000 0.553 190 N N 2.074 120.746 118.700 -0.047 0.000 2.420 190 N HA 0.066 4.806 4.740 0.000 0.000 0.249 190 N C -1.844 173.495 175.510 -0.286 0.000 1.033 190 N CA -2.152 50.794 53.050 -0.175 0.000 0.944 190 N CB 1.330 39.824 38.487 0.012 0.000 1.113 190 N HN -0.041 nan 8.380 nan 0.000 0.502 191 P HA -0.107 nan 4.420 nan 0.000 0.213 191 P C -0.504 176.255 177.300 -0.902 0.000 1.176 191 P CA 1.596 64.273 63.100 -0.705 0.000 0.919 191 P CB 0.077 31.389 31.700 -0.647 0.000 0.791 192 F N -2.421 117.446 119.950 -0.139 0.000 2.660 192 F HA 0.308 4.835 4.527 0.000 0.000 0.352 192 F C -1.656 174.083 175.800 -0.101 0.000 1.257 192 F CA -2.056 55.866 58.000 -0.131 0.000 1.200 192 F CB 0.771 39.653 39.000 -0.197 0.000 1.473 192 F HN -0.032 nan 8.300 nan 0.000 0.561 193 P HA -0.165 nan 4.420 nan 0.000 0.218 193 P C 1.029 178.358 177.300 0.048 0.000 1.148 193 P CA 1.331 64.453 63.100 0.037 0.000 0.822 193 P CB 0.401 32.116 31.700 0.024 0.000 0.784 194 N N 0.668 119.416 118.700 0.080 0.000 2.137 194 N HA -0.200 4.540 4.740 0.000 0.000 0.190 194 N C 1.731 177.302 175.510 0.101 0.000 1.017 194 N CA 1.194 54.308 53.050 0.108 0.000 0.859 194 N CB -0.918 37.660 38.487 0.151 0.000 1.002 194 N HN 0.419 nan 8.380 nan 0.000 0.428 195 E N 1.061 121.223 120.200 -0.064 0.000 2.409 195 E HA -0.121 4.229 4.350 0.000 0.000 0.198 195 E C -0.763 175.699 176.600 -0.229 0.000 1.024 195 E CA 0.114 56.259 56.400 -0.426 0.000 0.861 195 E CB -0.076 29.152 29.700 -0.787 0.000 0.788 195 E HN 0.238 nan 8.360 nan 0.000 0.521 196 D N 1.765 122.123 120.400 -0.070 0.000 2.810 196 D HA -0.236 4.404 4.640 0.000 0.000 0.224 196 D C -0.504 175.771 176.300 -0.042 0.000 1.222 196 D CA 0.756 54.743 54.000 -0.022 0.000 0.698 196 D CB -1.120 39.693 40.800 0.021 0.000 0.961 196 D HN 0.464 nan 8.370 nan 0.000 0.403 197 Q N -0.103 119.662 119.800 -0.059 0.000 2.259 197 Q HA 0.422 4.762 4.340 0.000 0.000 0.246 197 Q C 0.216 176.219 176.000 0.006 0.000 0.920 197 Q CA -0.433 55.341 55.803 -0.047 0.000 0.895 197 Q CB 1.219 29.927 28.738 -0.050 0.000 1.220 197 Q HN 0.271 nan 8.270 nan 0.000 0.439 198 I N 2.827 123.416 120.570 0.032 0.000 2.411 198 I HA 0.233 4.403 4.170 0.000 0.000 0.284 198 I C -0.272 175.848 176.117 0.005 0.000 1.012 198 I CA -0.391 60.908 61.300 -0.001 0.000 1.119 198 I CB 1.302 39.330 38.000 0.046 0.000 1.261 198 I HN 0.469 nan 8.210 nan 0.000 0.448 199 T N 6.535 121.039 114.554 -0.083 0.000 2.837 199 T HA 0.555 4.905 4.350 0.000 0.000 0.285 199 T C -0.365 174.232 174.700 -0.172 0.000 0.984 199 T CA -0.099 61.999 62.100 -0.002 0.000 1.049 199 T CB 0.674 69.535 68.868 -0.011 0.000 0.947 199 T HN 0.149 nan 8.240 nan 0.000 0.472 200 F N 4.007 124.005 119.950 0.080 0.000 2.325 200 F HA 0.354 4.881 4.527 0.000 0.000 0.369 200 F C -2.235 173.591 175.800 0.044 0.000 1.095 200 F CA -2.663 55.364 58.000 0.044 0.000 1.082 200 F CB 1.399 40.397 39.000 -0.004 0.000 1.289 200 F HN 0.289 nan 8.300 nan 0.000 0.462 201 P HA 0.215 nan 4.420 nan 0.000 0.271 201 P C 0.767 177.952 177.300 -0.192 0.000 1.233 201 P CA 0.553 63.635 63.100 -0.030 0.000 0.764 201 P CB 1.004 32.667 31.700 -0.062 0.000 0.825 202 G N 2.378 111.023 108.800 -0.258 0.000 2.175 202 G HA2 0.039 3.999 3.960 0.000 0.000 0.244 202 G HA3 0.039 3.999 3.960 0.000 0.000 0.244 202 G C 0.550 175.362 174.900 -0.146 0.000 0.982 202 G CA 0.210 45.137 45.100 -0.289 0.000 0.641 202 G HN 0.986 nan 8.290 nan 0.000 0.527 203 G N -0.885 107.898 108.800 -0.029 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 -0.350 174.565 174.900 0.024 0.000 1.353 203 G CA -0.065 45.054 45.100 0.032 0.000 0.872 203 G HN 1.409 nan 8.290 nan 0.000 0.557 204 I N 0.484 121.074 120.570 0.034 0.000 2.499 204 I HA 0.408 4.578 4.170 0.000 0.000 0.288 204 I C 0.720 176.892 176.117 0.092 0.000 1.048 204 I CA -0.833 60.486 61.300 0.032 0.000 1.062 204 I CB 1.981 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 6.255 126.862 120.500 0.178 0.000 2.641 205 R HA 0.181 4.521 4.340 0.000 0.000 0.269 205 R C -1.398 174.859 176.300 -0.071 0.000 1.074 205 R CA -1.288 54.829 56.100 0.028 0.000 1.133 205 R CB 0.531 30.832 30.300 0.002 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 1.318 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 -0.396 119.590 120.200 -0.357 0.000 2.409 207 E HA -0.134 4.217 4.350 0.000 0.000 0.198 207 E C 0.785 177.127 176.600 -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 -0.583 0.000 0.788 207 E HN 0.254 nan 8.360 nan 0.000 0.521 208 F N 1.047 121.045 119.950 0.079 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 -0.392 57.740 58.000 0.221 0.000 1.330 208 F CB 0.196 39.245 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 0.322 0.000 2.330 209 I HA 0.285 4.455 4.170 0.000 0.000 0.286 209 I C 1.340 177.450 176.117 -0.012 0.000 1.025 209 I CA -0.374 61.024 61.300 0.163 0.000 1.197 209 I CB 1.646 39.702 38.000 0.094 0.000 1.358 209 I HN -0.018 nan 8.210 nan 0.000 0.467 210 R N 4.033 124.397 120.500 -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 1.152 56.883 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 -2.550 113.095 115.700 -0.090 0.000 2.703 211 S HA 0.393 4.863 4.470 0.000 0.000 0.273 211 S C -0.877 173.832 174.600 0.182 0.000 1.178 211 S CA -0.757 57.496 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 0.233 114.865 114.554 0.130 0.000 2.942 212 T HA 0.589 4.939 4.350 0.000 0.000 0.327 212 T C -2.334 172.383 174.700 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 69.339 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 -0.150 0.000 2.330 213 Y HA 0.493 5.043 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 1.313 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 3.617 123.802 120.200 -0.025 0.000 2.109 214 E HA 0.313 4.663 4.350 0.000 0.000 0.278 214 E C -1.751 174.674 176.600 -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 2.356 122.598 120.300 -0.097 0.000 2.387 215 Y HA 0.325 4.875 4.550 0.000 0.000 0.336 215 Y C -0.128 175.873 175.900 0.168 0.000 1.067 215 Y CA -0.542 57.566 58.100 0.013 0.000 1.114 215 Y CB 1.603 40.118 38.460 0.092 0.000 1.208 215 Y HN 0.498 nan 8.280 nan 0.000 0.458 216 H N 2.146 121.280 119.070 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 0.897 30.674 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 0.368 53.466 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 3.649 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 -0.358 174.656 174.900 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 0.581 177.252 176.600 0.118 0.000 0.899 219 E CA -0.867 55.644 56.400 0.185 0.000 0.772 219 E CB 1.493 31.235 29.700 0.071 0.000 1.155 219 E HN 0.368 nan 8.360 nan 0.000 0.408 220 I N 2.470 122.998 120.570 -0.070 0.000 2.533 220 I HA -0.053 4.117 4.170 0.000 0.000 0.284 220 I C 1.516 177.450 176.117 -0.304 0.000 1.109 220 I CA 0.021 61.078 61.300 -0.405 0.000 1.412 220 I CB 0.414 38.067 38.000 -0.578 0.000 1.396 220 I HN 0.350 nan 8.210 nan 0.000 0.543 221 V N 2.778 122.476 119.914 -0.360 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 -0.095 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 -0.293 120.023 120.500 -0.306 0.000 2.664 222 R HA 0.648 4.988 4.340 0.000 0.000 0.260 222 R C -2.274 173.870 176.300 -0.261 0.000 1.062 222 R CA -0.687 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 2.809 123.205 120.570 -0.291 0.000 2.389 223 I HA 0.400 4.570 4.170 0.000 0.000 0.288 223 I C -1.034 174.950 176.117 -0.221 0.000 0.999 223 I CA -0.481 60.757 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 7.005 128.301 121.300 -0.008 0.000 2.478 224 W HA 0.550 5.210 4.660 0.000 0.000 0.318 224 W C -0.484 176.062 176.519 0.045 0.000 1.062 224 W CA -0.550 56.813 57.345 0.030 0.000 1.210 224 W CB 1.214 30.724 29.460 0.083 0.000 1.325 224 W HN 0.089 nan 8.180 nan 0.000 0.496 225 I N 3.625 124.268 120.570 0.121 0.000 2.377 225 I HA 0.123 4.293 4.170 0.000 0.000 0.293 225 I C -0.195 175.938 176.117 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 8.544 127.096 118.700 -0.248 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 -2.065 50.727 53.050 -0.430 0.000 0.937 226 N CB 1.422 39.289 38.487 -1.033 0.000 1.163 226 N HN 0.208 nan 8.380 nan 0.000 0.509 227 P HA -0.017 nan 4.420 nan 0.000 0.222 227 P C 0.068 177.478 177.300 0.184 0.000 1.147 227 P CA 0.915 64.181 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 -1.058 117.725 118.700 0.137 0.000 2.314 228 N HA 0.018 4.758 4.740 0.000 0.000 0.200 228 N C 0.161 175.678 175.510 0.013 0.000 1.135 228 N CA -0.151 52.939 53.050 0.066 0.000 0.835 228 N CB -0.472 38.055 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 -0.039 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 -0.726 57.216 58.000 -0.097 0.000 1.296 229 F CB 0.607 39.575 39.000 -0.052 0.000 1.085 229 F HN -0.127 nan 8.300 nan 0.000 0.584 230 I N 3.939 123.966 120.570 -0.906 0.000 2.290 230 I HA -0.310 3.860 4.170 0.000 0.000 0.253 230 I C 0.825 176.611 176.117 -0.551 0.000 1.112 230 I CA 1.598 62.488 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 0.709 nan 8.210 nan 0.000 0.428 231 N N -0.368 117.886 118.700 -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 1.056 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 1.121 178.498 177.300 0.130 0.000 1.148 232 P CA 0.921 64.107 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 1.675 176.322 174.600 0.078 0.000 0.996 233 S CA 1.408 59.648 58.200 0.067 0.000 0.942 233 S CB -1.744 61.478 63.200 0.036 0.000 0.768 233 S HN 0.317 nan 8.310 nan 0.000 0.520 234 T N -0.363 114.255 114.554 0.108 0.000 3.107 234 T HA 0.334 4.684 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 -0.123 62.026 62.100 0.082 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 1.068 122.369 121.223 0.129 0.000 2.129 235 L HA -0.119 4.221 4.340 0.000 0.000 0.212 235 L C 2.271 179.204 176.870 0.105 0.000 1.087 235 L CA 1.605 56.518 54.840 0.122 0.000 0.757 235 L CB -0.841 41.345 42.059 0.212 0.000 0.896 235 L HN 0.373 nan 8.230 nan 0.000 0.434 236 N N -0.474 118.292 118.700 0.111 0.000 2.512 236 N HA -0.129 4.611 4.740 0.000 0.000 0.183 236 N C 0.864 176.415 175.510 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 0.091 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 0.003 4.643 4.640 0.000 0.000 0.218 237 D C -0.012 176.323 176.300 0.058 0.000 1.004 237 D CA 0.245 54.275 54.000 0.050 0.000 0.880 237 D CB 0.148 40.968 40.800 0.033 0.000 0.911 237 D HN -0.017 nan 8.370 nan 0.000 0.528 238 V N 2.226 122.168 119.914 0.046 0.000 2.493 238 V HA 0.024 4.144 4.120 0.000 0.000 0.292 238 V C 0.896 177.035 176.094 0.075 0.000 1.016 238 V CA -0.112 62.216 62.300 0.047 0.000 1.097 238 V CB 0.529 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 3.852 119.619 115.700 0.112 0.000 2.687 239 S HA 0.970 5.440 4.470 0.000 0.000 0.283 239 S C 0.082 174.793 174.600 0.184 0.000 1.170 239 S CA -0.045 58.233 58.200 0.129 0.000 1.008 239 S CB 2.097 65.381 63.200 0.141 0.000 1.026 239 S HN 1.407 nan 8.310 nan 0.000 0.541 240 G N -0.001 108.858 108.800 0.099 0.000 2.328 240 G HA2 0.512 4.472 3.960 0.000 0.000 0.295 240 G HA3 0.512 4.472 3.960 0.000 0.000 0.295 240 G C -3.435 171.435 174.900 -0.050 0.000 1.413 240 G CA -0.957 44.140 45.100 -0.005 0.000 0.817 240 G HN 0.660 nan 8.290 nan 0.000 0.546 241 P HA 0.357 nan 4.420 nan 0.000 0.271 241 P C 0.304 177.564 177.300 -0.067 0.000 1.244 241 P CA -0.243 62.807 63.100 -0.083 0.000 0.793 241 P CB 0.475 32.104 31.700 -0.117 0.000 0.984 242 S N 0.291 115.964 115.700 -0.046 0.000 2.586 242 S HA 0.281 4.751 4.470 0.000 0.000 0.274 242 S C 0.424 174.996 174.600 -0.047 0.000 1.281 242 S CA -0.444 57.735 58.200 -0.035 0.000 1.035 242 S CB 0.311 63.499 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 -1.147 174.322 175.510 -0.069 0.000 1.111 243 N CA 0.552 53.575 53.050 -0.045 0.000 0.711 243 N CB -1.671 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 0.328 120.844 120.570 -0.091 0.000 2.392 244 I HA 0.180 4.350 4.170 0.000 0.000 0.295 244 I C 0.707 176.745 176.117 -0.133 0.000 0.985 244 I CA -0.604 60.618 61.300 -0.129 0.000 1.221 244 I CB 1.534 39.428 38.000 -0.176 0.000 1.366 244 I HN 0.168 nan 8.210 nan 0.000 0.467 245 S N 6.329 121.939 115.700 -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 58.306 58.200 -0.166 0.000 1.077 245 S CB -0.103 62.982 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 -0.226 0.000 0.956 246 K CA -0.745 55.414 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 5.176 124.844 119.914 -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 1.392 32.728 31.823 -0.813 0.000 0.995 247 V HN 0.628 nan 8.190 nan 0.000 0.429 248 F N 3.102 123.119 119.950 0.113 0.000 2.404 248 F HA 0.326 4.853 4.527 0.000 0.000 0.358 248 F C 0.222 176.262 175.800 0.400 0.000 1.120 248 F CA -0.064 58.092 58.000 0.259 0.000 1.144 248 F CB 0.666 39.785 39.000 0.199 0.000 1.133 248 F HN 0.614 nan 8.300 nan 0.000 0.495 249 W N 5.824 127.381 121.300 0.429 0.000 2.150 249 W HA 0.351 5.011 4.660 0.000 0.000 0.341 249 W C -0.422 176.343 176.519 0.409 0.000 1.276 249 W CA 0.154 57.768 57.345 0.449 0.000 1.238 249 W CB 0.345 30.144 29.460 0.565 0.000 1.128 249 W HN 0.639 nan 8.180 nan 0.000 0.581 250 H N 0.593 119.219 119.070 -0.740 0.000 3.037 250 H HA 0.386 4.942 4.556 0.000 0.000 0.355 250 H C -1.029 173.295 175.328 -1.673 0.000 1.263 250 H CA -1.269 54.189 56.048 -0.984 0.000 1.129 250 H CB 0.675 30.254 29.762 -0.306 0.000 1.861 250 H HN 0.482 nan 8.280 nan 0.000 0.546 251 E N 0.817 120.394 120.200 -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 0.859 56.976 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 1.264 119.940 118.700 -0.040 0.000 2.725 252 N HA -0.240 4.500 4.740 0.000 0.000 0.249 252 N C -0.322 175.178 175.510 -0.018 0.000 1.103 252 N CA 0.113 53.174 53.050 0.018 0.000 0.707 252 N CB -0.957 37.551 38.487 0.035 0.000 1.043 252 N HN 0.491 nan 8.380 nan 0.000 0.553 253 H N 1.145 120.051 119.070 -0.273 0.000 3.001 253 H HA 0.042 4.598 4.556 0.000 0.000 0.334 253 H C 1.529 176.862 175.328 0.008 0.000 1.034 253 H CA 1.466 57.325 56.048 -0.316 0.000 1.420 253 H CB 0.898 30.468 29.762 -0.320 0.000 1.405 253 H HN 0.382 nan 8.280 nan 0.000 0.593 254 S N 2.907 118.602 115.700 -0.010 0.000 2.419 254 S HA -0.165 4.305 4.470 0.000 0.000 0.235 254 S C 1.125 175.908 174.600 0.304 0.000 1.019 254 S CA 1.603 59.887 58.200 0.140 0.000 0.982 254 S CB 0.045 63.283 63.200 0.063 0.000 0.789 254 S HN 0.750 nan 8.310 nan 0.000 0.490 255 E N 0.362 120.919 120.200 0.594 0.000 2.501 255 E HA 0.288 4.638 4.350 0.000 0.000 0.200 255 E C 1.156 178.081 176.600 0.542 0.000 1.016 255 E CA 0.080 56.782 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 0.625 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 0.599 175.443 174.900 -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 -0.014 118.719 118.700 0.054 0.000 2.197 257 N HA 0.095 4.835 4.740 0.000 0.000 0.228 257 N C 0.253 175.809 175.510 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 5.240 123.659 118.700 -0.467 0.000 2.527 271 N HA 0.160 4.900 4.740 0.000 0.000 0.236 271 N C 0.590 175.645 175.510 -0.757 0.000 0.999 271 N CA -0.039 52.758 53.050 -0.422 0.000 0.935 271 N CB 1.253 39.682 38.487 -0.096 0.000 1.132 271 N HN 0.890 nan 8.380 nan 0.000 0.511 272 Q N 1.230 120.546 119.800 -0.808 0.000 2.364 272 Q HA -0.099 4.241 4.340 0.000 0.000 0.209 272 Q C -0.616 175.342 176.000 -0.070 0.000 0.977 272 Q CA 1.183 56.699 55.803 -0.478 0.000 0.885 272 Q CB 0.160 28.846 28.738 -0.086 0.000 0.941 272 Q HN 0.377 nan 8.270 nan 0.000 0.464 273 D N -0.242 120.140 120.400 -0.031 0.000 2.363 273 D HA 0.068 4.708 4.640 0.000 0.000 0.214 273 D C 0.795 177.162 176.300 0.112 0.000 1.093 273 D CA -0.243 53.798 54.000 0.068 0.000 0.837 273 D CB -0.151 40.696 40.800 0.078 0.000 0.948 273 D HN 0.164 nan 8.370 nan 0.000 0.507 274 F N 1.745 121.684 119.950 -0.019 0.000 2.126 274 F HA -0.160 4.367 4.527 0.000 0.000 0.299 274 F C 0.968 176.844 175.800 0.127 0.000 1.096 274 F CA 1.156 59.179 58.000 0.039 0.000 1.255 274 F CB 0.264 39.276 39.000 0.019 0.000 0.997 274 F HN -0.185 nan 8.300 nan 0.000 0.479 278 A N 5.348 127.646 122.820 -0.870 0.000 1.896 278 A HA -0.090 4.230 4.320 0.000 0.000 0.220 278 A C -1.049 176.070 177.584 -0.774 0.000 1.206 278 A CA 2.464 54.000 52.037 -0.835 0.000 0.647 278 A CB -1.870 16.607 19.000 -0.871 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 0.257 177.300 177.300 -0.428 0.000 1.151 279 P CA 0.902 63.528 63.100 -0.791 0.000 0.770 279 P CB -0.191 30.993 31.700 -0.860 0.000 0.786 280 N N -0.635 117.789 118.700 -0.460 0.000 2.370 280 N HA 0.171 4.911 4.740 0.000 0.000 0.198 280 N C 0.965 176.065 175.510 -0.683 0.000 1.156 280 N CA 0.424 53.256 53.050 -0.364 0.000 0.839 280 N CB 0.266 38.509 38.487 -0.407 0.000 0.989 280 N HN 0.152 nan 8.380 nan 0.000 0.468 281 G N -0.436 107.792 108.800 -0.954 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 -1.710 172.432 174.900 -1.262 0.000 1.292 281 G CA -0.638 43.470 45.100 -1.653 0.000 0.811 281 G HN 0.151 nan 8.290 nan 0.000 0.482 282 E N -1.858 117.459 120.200 -1.471 0.000 2.421 282 E HA 0.291 4.641 4.350 0.000 0.000 0.278 282 E C -1.627 174.587 176.600 -0.643 0.000 1.141 282 E CA -0.985 54.971 56.400 -0.741 0.000 0.880 282 E CB 0.823 30.349 29.700 -0.291 0.000 1.381 282 E HN 0.442 nan 8.360 nan 0.000 0.436 283 I N 2.515 122.957 120.570 -0.213 0.000 2.308 283 I HA 0.177 4.347 4.170 0.000 0.000 0.293 283 I C -1.425 174.624 176.117 -0.113 0.000 1.078 283 I CA -1.866 59.373 61.300 -0.101 0.000 1.292 283 I CB 0.842 38.862 38.000 0.033 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 -0.458 176.804 177.300 -0.063 0.000 1.150 284 P CA 1.280 64.312 63.100 -0.112 0.000 0.814 284 P CB 0.068 31.687 31.700 -0.136 0.000 0.787 285 N N -2.727 115.947 118.700 -0.043 0.000 3.395 285 N HA 0.112 4.852 4.740 0.000 0.000 0.293 285 N C -0.739 174.766 175.510 -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 -1.004 174.511 175.510 0.009 0.000 1.199 286 N CA -0.306 52.748 53.050 0.007 0.000 0.879 286 N CB -0.335 38.160 38.487 0.013 0.000 1.159 286 N HN 0.415 nan 8.380 nan 0.000 0.514 287 N N 0.706 119.409 118.700 0.006 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 0.010 0.000 0.933 287 N CB 1.175 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 0.053 4.393 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 0.269 42.347 42.059 0.033 0.000 1.120 288 L HN 0.295 nan 8.230 nan 0.000 0.474 289 L N 4.747 125.992 121.223 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 -0.879 41.222 42.059 0.069 0.000 1.499 289 L HN 0.694 nan 8.230 nan 0.000 0.411 290 N N -1.361 117.364 118.700 0.042 0.000 2.200 290 N HA 0.084 4.824 4.740 0.000 0.000 0.224 290 N C -0.181 175.339 175.510 0.016 0.000 1.179 290 N CA -0.378 52.691 53.050 0.033 0.000 0.877 290 N CB -0.110 38.397 38.487 0.033 0.000 1.072 290 N HN 0.408 nan 8.380 nan 0.000 0.519 291 N N -0.124 118.585 118.700 0.016 0.000 2.813 291 N HA 0.287 5.027 4.740 0.000 0.000 0.320 291 N C -0.171 175.333 175.510 -0.010 0.000 1.315 291 N CA -0.783 52.269 53.050 0.004 0.000 0.871 291 N CB -0.081 38.412 38.487 0.012 0.000 1.241 291 N HN -0.161 nan 8.380 nan 0.000 0.602 292 N N -1.653 117.039 118.700 -0.013 0.000 2.398 292 N HA 0.066 4.806 4.740 0.000 0.000 0.188 292 N C -0.307 175.225 175.510 0.038 0.000 1.122 292 N CA -0.060 52.971 53.050 -0.031 0.000 0.866 292 N CB 0.084 38.544 38.487 -0.045 0.000 0.970 292 N HN 0.631 nan 8.380 nan 0.000 0.462 293 S N -0.136 115.608 115.700 0.074 0.000 2.758 293 S HA 0.399 4.869 4.470 0.000 0.000 0.292 293 S C 0.498 175.204 174.600 0.175 0.000 1.131 293 S CA -0.805 57.467 58.200 0.120 0.000 0.997 293 S CB 0.899 64.128 63.200 0.049 0.000 1.111 293 S HN 0.091 nan 8.310 nan 0.000 0.552 294 L N -1.210 120.062 121.223 0.080 0.000 2.741 294 L HA 0.542 4.882 4.340 0.000 0.000 0.237 294 L C 0.255 177.123 176.870 -0.003 0.000 1.178 294 L CA -0.281 54.574 54.840 0.024 0.000 0.973 294 L CB -1.850 40.038 42.059 -0.285 0.000 1.255 294 L HN 0.874 nan 8.230 nan 0.000 0.498 295 N N -1.160 117.542 118.700 0.004 0.000 2.747 295 N HA -0.143 4.597 4.740 0.000 0.000 0.249 295 N C -0.637 174.841 175.510 -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 1.536 121.402 119.914 -0.080 0.000 2.487 296 V HA 0.411 4.531 4.120 0.000 0.000 0.298 296 V C 0.617 176.665 176.094 -0.077 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 4.839 125.368 120.570 -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 38.306 38.000 -0.048 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 28.723 28.738 -0.026 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481