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_B 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 0.000 175.265 175.510 -0.409 0.000 1.280 33 N CA 0.000 52.988 53.050 -0.103 0.000 0.885 33 N CB 0.000 38.441 38.487 -0.078 0.000 1.341 34 S N 0.692 116.085 115.700 -0.512 0.000 2.593 34 S HA 0.042 4.512 4.470 0.000 0.000 0.303 34 S C -2.411 171.768 174.600 -0.702 0.000 1.267 34 S CA -0.368 57.325 58.200 -0.845 0.000 1.047 34 S CB -0.046 62.926 63.200 -0.380 0.000 0.777 34 S HN 0.183 nan 8.310 nan 0.000 0.498 35 P HA 0.329 nan 4.420 nan 0.000 0.278 35 P C 0.340 177.477 177.300 -0.271 0.000 1.238 35 P CA -0.679 62.103 63.100 -0.530 0.000 0.794 35 P CB 0.623 31.911 31.700 -0.687 0.000 0.955 36 K N 1.035 121.326 120.400 -0.182 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 -0.042 0.000 1.050 36 K CA 1.610 57.837 56.287 -0.100 0.000 0.935 36 K CB -0.511 31.940 32.500 -0.082 0.000 0.715 36 K HN 0.688 nan 8.250 nan 0.000 0.439 37 D N -1.034 119.361 120.400 -0.009 0.000 2.585 37 D HA 0.041 4.681 4.640 0.000 0.000 0.254 37 D C 0.126 176.525 176.300 0.165 0.000 1.067 37 D CA -0.821 53.211 54.000 0.053 0.000 1.090 37 D CB -0.055 40.766 40.800 0.036 0.000 1.408 37 D HN -0.136 nan 8.370 nan 0.000 0.554 38 N N -1.224 117.574 118.700 0.164 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 0.123 0.000 1.141 38 N CA -0.065 53.104 53.050 0.199 0.000 0.830 38 N CB -0.394 38.127 38.487 0.057 0.000 1.008 38 N HN 0.366 nan 8.380 nan 0.000 0.481 39 T N 0.465 115.119 114.554 0.168 0.000 2.737 39 T HA -0.153 4.197 4.350 0.000 0.000 0.269 39 T C 1.382 176.147 174.700 0.108 0.000 1.040 39 T CA 1.681 63.839 62.100 0.097 0.000 1.142 39 T CB -0.378 68.536 68.868 0.077 0.000 0.861 39 T HN 0.659 nan 8.240 nan 0.000 0.456 40 W N 2.994 124.260 121.300 -0.057 0.000 2.364 40 W HA 0.003 4.663 4.660 0.000 0.000 0.281 40 W C 1.322 177.814 176.519 -0.045 0.000 1.219 40 W CA 0.721 58.024 57.345 -0.070 0.000 1.220 40 W CB -1.072 28.346 29.460 -0.070 0.000 1.127 40 W HN 0.432 nan 8.180 nan 0.000 0.556 41 I N -1.483 118.729 120.570 -0.596 0.000 3.936 41 I HA 0.273 4.443 4.170 0.000 0.000 0.330 41 I C 1.731 177.685 176.117 -0.272 0.000 1.509 41 I CA -0.317 60.649 61.300 -0.556 0.000 1.126 41 I CB -0.282 37.175 38.000 -0.905 0.000 1.115 41 I HN -0.105 nan 8.210 nan 0.000 0.424 42 Q N 1.731 121.437 119.800 -0.158 0.000 2.364 42 Q HA 0.029 4.369 4.340 0.000 0.000 0.207 42 Q C 2.221 178.185 176.000 -0.060 0.000 0.970 42 Q CA 1.400 57.149 55.803 -0.090 0.000 0.888 42 Q CB 0.185 28.889 28.738 -0.056 0.000 0.951 42 Q HN 0.782 nan 8.270 nan 0.000 0.469 43 A N 0.527 123.291 122.820 -0.093 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 0.066 0.000 1.161 43 A CA 0.321 52.302 52.037 -0.094 0.000 0.782 43 A CB -0.163 18.684 19.000 -0.254 0.000 0.816 43 A HN 0.312 nan 8.150 nan 0.000 0.477 44 A N 0.064 122.871 122.820 -0.022 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 -0.071 0.000 1.032 44 A CA 0.842 52.825 52.037 -0.090 0.000 0.760 44 A CB 0.009 18.875 19.000 -0.224 0.000 0.946 44 A HN 0.449 nan 8.150 nan 0.000 0.512 45 S N 1.701 117.348 115.700 -0.089 0.000 2.388 45 S HA 0.076 4.546 4.470 0.000 0.000 0.223 45 S C 0.864 175.373 174.600 -0.153 0.000 1.034 45 S CA 0.392 58.545 58.200 -0.078 0.000 0.963 45 S CB -0.334 62.835 63.200 -0.051 0.000 0.827 45 S HN 0.608 nan 8.310 nan 0.000 0.481 46 L N 3.503 124.548 121.223 -0.297 0.000 2.384 46 L HA 0.159 4.499 4.340 0.000 0.000 0.258 46 L C 1.710 178.129 176.870 -0.751 0.000 1.266 46 L CA -0.098 54.384 54.840 -0.596 0.000 1.162 46 L CB -0.057 41.476 42.059 -0.876 0.000 1.375 46 L HN 0.431 nan 8.230 nan 0.000 0.420 47 T N -2.613 111.715 114.554 -0.377 0.000 2.849 47 T HA -0.206 4.144 4.350 0.000 0.000 0.270 47 T C 1.560 176.161 174.700 -0.165 0.000 1.066 47 T CA 0.823 62.797 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 0.748 nan 8.240 nan 0.000 0.481 48 W N 1.271 122.553 121.300 -0.031 0.000 2.468 48 W HA 0.291 4.951 4.660 -0.000 0.000 0.262 48 W C 0.736 177.231 176.519 -0.039 0.000 1.241 48 W CA -0.627 56.700 57.345 -0.029 0.000 1.232 48 W CB -1.070 28.375 29.460 -0.026 0.000 1.124 48 W HN 0.239 nan 8.180 nan 0.000 0.597 54 S N 1.924 117.772 115.700 0.245 0.000 2.368 54 S HA 0.009 4.479 4.470 0.000 0.000 0.224 54 S C 1.718 176.450 174.600 0.220 0.000 1.029 54 S CA 1.609 59.929 58.200 0.200 0.000 0.988 54 S CB -0.489 62.775 63.200 0.106 0.000 0.838 54 S HN 0.516 nan 8.310 nan 0.000 0.462 55 L N 1.702 123.031 121.223 0.177 0.000 2.046 55 L HA -0.006 4.334 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 0.117 0.000 0.896 55 L HN 0.297 nan 8.230 nan 0.000 0.432 56 L N -1.315 120.050 121.223 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 1.953 56.953 54.840 0.266 0.000 0.747 56 L CB -1.030 41.168 42.059 0.231 0.000 0.896 56 L HN 0.468 nan 8.230 nan 0.000 0.432 57 Y N -0.313 120.191 120.300 0.339 0.000 2.224 57 Y HA -0.268 4.282 4.550 0.000 0.000 0.289 57 Y C 2.504 178.434 175.900 0.049 0.000 1.146 57 Y CA 1.938 60.119 58.100 0.136 0.000 1.182 57 Y CB -0.041 38.355 38.460 -0.106 0.000 0.983 57 Y HN 0.334 nan 8.280 nan 0.000 0.524 58 Q N -0.431 119.450 119.800 0.135 0.000 2.016 58 Q HA -0.174 4.166 4.340 0.000 0.000 0.200 58 Q C 2.320 178.300 176.000 -0.034 0.000 0.978 58 Q CA 1.266 57.089 55.803 0.033 0.000 0.833 58 Q CB -0.852 27.938 28.738 0.085 0.000 0.895 58 Q HN 0.447 nan 8.270 nan 0.000 0.427 59 L N 0.942 122.181 121.223 0.026 0.000 2.051 59 L HA -0.194 4.146 4.340 0.000 0.000 0.214 59 L C 2.199 179.063 176.870 -0.011 0.000 1.076 59 L CA 1.607 56.460 54.840 0.022 0.000 0.758 59 L CB -0.741 41.358 42.059 0.067 0.000 0.890 59 L HN 0.178 nan 8.230 nan 0.000 0.433 60 I N -2.170 118.393 120.570 -0.012 0.000 2.277 60 I HA -0.229 3.941 4.170 0.000 0.000 0.243 60 I C 2.362 178.382 176.117 -0.162 0.000 1.094 60 I CA 0.995 62.283 61.300 -0.020 0.000 1.393 60 I CB -0.355 37.689 38.000 0.073 0.000 1.078 60 I HN 0.099 nan 8.210 nan 0.000 0.417 61 S N 0.337 115.836 115.700 -0.334 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 -0.207 0.000 1.025 61 S CA 2.053 60.031 58.200 -0.371 0.000 0.993 61 S CB -0.486 62.370 63.200 -0.574 0.000 0.808 61 S HN 0.653 nan 8.310 nan 0.000 0.478 62 T N -0.398 114.064 114.554 -0.154 0.000 3.072 62 T HA 0.068 4.418 4.350 0.000 0.000 0.266 62 T C 1.343 175.968 174.700 -0.124 0.000 1.127 62 T CA 0.544 62.578 62.100 -0.110 0.000 1.107 62 T CB -0.096 68.730 68.868 -0.070 0.000 0.910 62 T HN 0.089 nan 8.240 nan 0.000 0.513 63 R N 0.689 121.088 120.500 -0.167 0.000 2.466 63 R HA 0.443 4.783 4.340 0.000 0.000 0.279 63 R C -0.169 176.013 176.300 -0.197 0.000 0.976 63 R CA -0.101 55.859 56.100 -0.234 0.000 1.081 63 R CB -0.056 29.970 30.300 -0.456 0.000 1.215 63 R HN 0.520 nan 8.270 nan 0.000 0.546 64 I N 2.501 122.978 120.570 -0.156 0.000 2.420 64 I HA 0.275 4.445 4.170 0.000 0.000 0.282 64 I C -2.266 173.714 176.117 -0.227 0.000 1.019 64 I CA -2.243 58.974 61.300 -0.138 0.000 1.130 64 I CB 1.863 39.825 38.000 -0.064 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 0.737 177.674 177.300 -0.605 0.000 1.195 65 P CA 0.106 62.849 63.100 -0.595 0.000 0.768 65 P CB 0.735 31.663 31.700 -1.287 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 1.398 175.909 174.600 -0.149 0.000 1.023 66 S CA 1.537 59.638 58.200 -0.166 0.000 0.991 66 S CB -0.966 62.218 63.200 -0.027 0.000 0.792 66 S HN 0.670 nan 8.310 nan 0.000 0.488 67 F N 1.150 121.037 119.950 -0.104 0.000 2.407 67 F HA 0.379 4.906 4.527 -0.000 0.000 0.299 67 F C 2.136 177.794 175.800 -0.237 0.000 1.097 67 F CA 0.183 58.098 58.000 -0.141 0.000 1.422 67 F CB -0.825 38.084 39.000 -0.151 0.000 1.067 67 F HN 0.133 nan 8.300 nan 0.000 0.539 68 A N -0.511 121.917 122.820 -0.653 0.000 1.898 68 A HA 0.090 4.410 4.320 0.000 0.000 0.214 68 A C 1.530 179.141 177.584 0.046 0.000 1.183 68 A CA 1.114 52.960 52.037 -0.318 0.000 0.622 68 A CB -0.677 18.125 19.000 -0.330 0.000 0.824 68 A HN 0.294 nan 8.150 nan 0.000 0.444 69 S N -0.372 115.279 115.700 -0.082 0.000 2.130 69 S HA 0.459 4.929 4.470 0.000 0.000 0.165 69 S C -2.094 172.444 174.600 -0.103 0.000 1.677 69 S CA -1.354 56.774 58.200 -0.120 0.000 1.227 69 S CB 0.560 63.613 63.200 -0.245 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 0.313 177.592 177.300 -0.036 0.000 1.157 70 P CA 1.483 64.569 63.100 -0.023 0.000 0.880 70 P CB 0.017 31.723 31.700 0.009 0.000 0.791 71 N N -1.457 117.215 118.700 -0.046 0.000 2.270 71 N HA 0.317 5.057 4.740 0.000 0.000 0.198 71 N C 0.647 176.126 175.510 -0.052 0.000 1.117 71 N CA 0.501 53.527 53.050 -0.040 0.000 0.845 71 N CB 0.261 38.732 38.487 -0.027 0.000 0.980 71 N HN 0.143 nan 8.380 nan 0.000 0.486 72 G N 0.537 109.287 108.800 -0.084 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 -0.583 174.233 174.900 -0.140 0.000 1.370 72 G CA -0.940 44.110 45.100 -0.083 0.000 0.856 72 G HN 0.122 nan 8.290 nan 0.000 0.538 73 L N 1.475 122.624 121.223 -0.123 0.000 2.453 73 L HA 0.301 4.641 4.340 0.000 0.000 0.272 73 L C 1.315 178.126 176.870 -0.099 0.000 1.182 73 L CA -0.476 54.261 54.840 -0.171 0.000 0.858 73 L CB 0.693 42.675 42.059 -0.129 0.000 1.120 73 L HN 0.766 nan 8.230 nan 0.000 0.474 77 E N 1.517 121.788 120.200 0.117 0.000 2.235 77 E HA 0.273 4.623 4.350 0.000 0.000 0.265 77 E C -0.717 175.976 176.600 0.155 0.000 0.940 77 E CA -0.763 55.691 56.400 0.091 0.000 0.819 77 E CB 1.680 31.426 29.700 0.077 0.000 1.206 77 E HN 0.479 nan 8.360 nan 0.000 0.409 78 Q N -0.280 119.548 119.800 0.047 0.000 2.487 78 Q HA -0.216 4.124 4.340 0.000 0.000 0.279 78 Q C 0.796 176.624 176.000 -0.286 0.000 1.228 78 Q CA 0.857 56.635 55.803 -0.042 0.000 0.873 78 Q CB -1.964 26.807 28.738 0.054 0.000 1.260 78 Q HN 0.801 nan 8.270 nan 0.000 0.471 79 T N -3.004 111.454 114.554 -0.159 0.000 3.055 79 T HA 0.226 4.576 4.350 0.000 0.000 0.265 79 T C 0.706 175.320 174.700 -0.143 0.000 1.111 79 T CA 0.463 62.455 62.100 -0.180 0.000 1.118 79 T CB 0.365 69.243 68.868 0.017 0.000 0.909 79 T HN 0.341 nan 8.240 nan 0.000 0.501 80 I N 1.522 122.028 120.570 -0.107 0.000 2.509 80 I HA 0.335 4.505 4.170 0.000 0.000 0.293 80 I C -0.797 175.280 176.117 -0.066 0.000 1.020 80 I CA -1.148 60.112 61.300 -0.066 0.000 1.088 80 I CB 2.085 40.064 38.000 -0.035 0.000 1.267 80 I HN -0.014 nan 8.210 nan 0.000 0.430 81 D N 3.516 123.885 120.400 -0.051 0.000 2.371 81 D HA 0.052 4.692 4.640 0.000 0.000 0.256 81 D C 1.101 177.386 176.300 -0.024 0.000 1.193 81 D CA 0.151 54.129 54.000 -0.037 0.000 0.881 81 D CB 1.279 42.062 40.800 -0.029 0.000 1.143 81 D HN 0.579 nan 8.370 nan 0.000 0.473 82 S N 3.560 119.248 115.700 -0.019 0.000 2.402 82 S HA -0.131 4.339 4.470 0.000 0.000 0.229 82 S C 1.454 176.048 174.600 -0.010 0.000 1.021 82 S CA 0.344 58.536 58.200 -0.013 0.000 0.974 82 S CB -0.009 63.186 63.200 -0.010 0.000 0.800 82 S HN 0.508 nan 8.310 nan 0.000 0.484 83 N N 1.699 120.394 118.700 -0.009 0.000 2.270 83 N HA -0.050 4.690 4.740 0.000 0.000 0.181 83 N C 1.879 177.384 175.510 -0.008 0.000 1.016 83 N CA 1.934 54.980 53.050 -0.007 0.000 0.870 83 N CB -0.313 38.170 38.487 -0.006 0.000 0.979 83 N HN 0.816 nan 8.380 nan 0.000 0.431 84 T N -4.407 110.140 114.554 -0.011 0.000 2.978 84 T HA 0.325 4.675 4.350 0.000 0.000 0.248 84 T C 1.412 176.105 174.700 -0.011 0.000 1.018 84 T CA 0.850 62.943 62.100 -0.011 0.000 1.026 84 T CB 0.742 69.602 68.868 -0.014 0.000 1.032 84 T HN 0.209 nan 8.240 nan 0.000 0.485 85 G N 1.374 110.167 108.800 -0.011 0.000 2.176 85 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 85 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 85 G C -0.066 174.830 174.900 -0.006 0.000 0.979 85 G CA 0.176 45.272 45.100 -0.007 0.000 0.641 85 G HN 0.717 nan 8.290 nan 0.000 0.530 86 Q N -0.007 119.785 119.800 -0.012 0.000 2.256 86 Q HA 0.566 4.906 4.340 0.000 0.000 0.232 86 Q C 0.607 176.599 176.000 -0.013 0.000 0.965 86 Q CA -0.956 54.839 55.803 -0.013 0.000 0.908 86 Q CB 1.126 29.849 28.738 -0.024 0.000 1.209 86 Q HN 0.224 nan 8.270 nan 0.000 0.489 87 I N 1.971 122.541 120.570 0.001 0.000 2.683 87 I HA -0.081 4.089 4.170 0.000 0.000 0.286 87 I C 0.420 176.535 176.117 -0.003 0.000 1.175 87 I CA 0.276 61.589 61.300 0.021 0.000 1.429 87 I CB -0.153 37.907 38.000 0.099 0.000 1.371 87 I HN 0.598 nan 8.210 nan 0.000 0.569 88 Q N 6.554 126.336 119.800 -0.030 0.000 2.296 88 Q HA 0.331 4.671 4.340 0.000 0.000 0.263 88 Q C -0.784 175.233 176.000 0.028 0.000 1.026 88 Q CA 0.416 56.181 55.803 -0.063 0.000 0.912 88 Q CB 0.235 28.825 28.738 -0.248 0.000 1.198 88 Q HN 0.501 nan 8.270 nan 0.000 0.407 89 I N 5.241 125.777 120.570 -0.057 0.000 2.412 89 I HA 0.323 4.493 4.170 0.000 0.000 0.279 89 I C -0.904 175.147 176.117 -0.110 0.000 1.063 89 I CA -0.618 60.508 61.300 -0.291 0.000 1.193 89 I CB 0.383 38.075 38.000 -0.512 0.000 1.370 89 I HN 0.645 nan 8.210 nan 0.000 0.479 90 D N 2.473 122.979 120.400 0.177 0.000 2.583 90 D HA 0.236 4.876 4.640 0.000 0.000 0.248 90 D C 0.310 176.780 176.300 0.284 0.000 1.209 90 D CA -0.793 53.316 54.000 0.182 0.000 0.848 90 D CB 0.549 41.439 40.800 0.150 0.000 1.431 90 D HN -0.063 nan 8.370 nan 0.000 0.436 91 N N 0.245 118.991 118.700 0.078 0.000 2.132 91 N HA -0.209 4.531 4.740 0.000 0.000 0.191 91 N C 1.218 176.742 175.510 0.023 0.000 1.015 91 N CA 1.336 54.339 53.050 -0.078 0.000 0.864 91 N CB -0.145 37.933 38.487 -0.682 0.000 1.006 91 N HN 0.719 nan 8.380 nan 0.000 0.430 92 E N -0.216 119.981 120.200 -0.004 0.000 2.204 92 E HA -0.159 4.191 4.350 0.000 0.000 0.195 92 E C 0.429 176.896 176.600 -0.221 0.000 0.990 92 E CA 0.983 57.322 56.400 -0.103 0.000 0.821 92 E CB 0.036 29.643 29.700 -0.154 0.000 0.750 92 E HN 0.572 nan 8.360 nan 0.000 0.477 93 H N -1.094 118.089 119.070 0.187 0.000 2.594 93 H HA 0.220 4.776 4.556 0.000 0.000 0.279 93 H C -0.037 175.389 175.328 0.163 0.000 1.042 93 H CA -0.282 55.892 56.048 0.209 0.000 1.177 93 H CB 0.368 30.282 29.762 0.253 0.000 1.524 93 H HN -0.125 nan 8.280 nan 0.000 0.537 94 R N 1.832 122.434 120.500 0.170 0.000 2.296 94 R HA 0.223 4.563 4.340 0.000 0.000 0.323 94 R C -0.992 175.208 176.300 -0.166 0.000 1.067 94 R CA -0.080 55.886 56.100 -0.223 0.000 0.946 94 R CB 0.056 30.383 30.300 0.045 0.000 0.991 94 R HN 0.194 nan 8.270 nan 0.000 0.448 95 L N 5.561 126.605 121.223 -0.298 0.000 2.330 95 L HA 0.577 4.917 4.340 0.000 0.000 0.271 95 L C -0.495 176.272 176.870 -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 -0.030 0.000 1.287 95 L HN 0.500 nan 8.230 nan 0.000 0.435 96 L N 1.714 122.870 121.223 -0.112 0.000 2.371 96 L HA 0.682 5.022 4.340 0.000 0.000 0.262 96 L C -0.659 176.131 176.870 -0.134 0.000 1.006 96 L CA -0.686 54.060 54.840 -0.158 0.000 0.818 96 L CB 2.457 44.399 42.059 -0.194 0.000 1.354 96 L HN 0.546 nan 8.230 nan 0.000 0.415 97 R N 1.124 121.528 120.500 -0.160 0.000 2.515 97 R HA 0.354 4.694 4.340 0.000 0.000 0.291 97 R C -2.080 174.218 176.300 -0.003 0.000 1.046 97 R CA -0.473 55.557 56.100 -0.117 0.000 0.914 97 R CB 1.297 31.376 30.300 -0.369 0.000 1.191 97 R HN 0.515 nan 8.270 nan 0.000 0.435 98 W N 3.820 125.226 121.300 0.177 0.000 2.322 98 W HA 0.343 5.003 4.660 -0.000 0.000 0.307 98 W C 0.111 176.796 176.519 0.277 0.000 1.220 98 W CA 0.145 57.640 57.345 0.249 0.000 1.210 98 W CB 1.037 30.634 29.460 0.228 0.000 1.223 98 W HN 0.320 nan 8.180 nan 0.000 0.511 99 D N 1.723 122.497 120.400 0.624 0.000 2.837 99 D HA 0.214 4.854 4.640 0.000 0.000 0.220 99 D C 0.678 177.348 176.300 0.617 0.000 1.236 99 D CA -0.532 53.806 54.000 0.563 0.000 0.838 99 D CB 1.844 42.984 40.800 0.566 0.000 1.647 99 D HN 0.289 nan 8.370 nan 0.000 0.486 100 R N 1.348 122.163 120.500 0.526 0.000 2.275 100 R HA 0.116 4.456 4.340 0.000 0.000 0.199 100 R C 0.430 176.988 176.300 0.430 0.000 0.989 100 R CA 0.154 56.544 56.100 0.483 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 1.991 122.695 120.500 0.340 0.000 2.438 101 R HA 0.169 4.509 4.340 0.000 0.000 0.287 101 R C -2.124 174.058 176.300 -0.197 0.000 1.077 101 R CA -1.471 54.686 56.100 0.095 0.000 1.034 101 R CB 0.351 30.698 30.300 0.079 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 -2.244 174.569 177.300 -0.811 0.000 1.266 102 P CA -1.841 60.707 63.100 -0.919 0.000 0.807 102 P CB 0.704 32.123 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 -0.328 30.200 31.700 -1.954 0.000 0.787 104 N N -0.725 117.775 118.700 -0.334 0.000 2.364 104 N HA -0.141 4.599 4.740 0.000 0.000 0.183 104 N C 1.448 176.953 175.510 -0.010 0.000 1.022 104 N CA 1.126 54.247 53.050 0.118 0.000 0.883 104 N CB -0.703 37.854 38.487 0.116 0.000 0.965 104 N HN 0.237 nan 8.380 nan 0.000 0.438 105 D N 0.112 120.389 120.400 -0.206 0.000 2.394 105 D HA 0.037 4.677 4.640 0.000 0.000 0.237 105 D C 1.909 178.017 176.300 -0.321 0.000 1.028 105 D CA 0.209 54.094 54.000 -0.191 0.000 0.937 105 D CB 0.019 40.713 40.800 -0.176 0.000 1.072 105 D HN -0.138 nan 8.370 nan 0.000 0.457 106 I N 0.954 121.213 120.570 -0.518 0.000 2.163 106 I HA -0.218 3.952 4.170 0.000 0.000 0.243 106 I C 2.194 177.960 176.117 -0.585 0.000 1.085 106 I CA 0.920 61.779 61.300 -0.735 0.000 1.347 106 I CB -1.331 35.952 38.000 -1.194 0.000 1.044 106 I HN 0.065 nan 8.210 nan 0.000 0.408 107 F N 0.238 119.675 119.950 -0.856 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 0.436 57.810 58.000 -1.042 0.000 1.457 107 F CB -0.967 36.859 39.000 -1.956 0.000 1.095 107 F HN 0.071 nan 8.300 nan 0.000 0.574 108 L N -0.156 120.888 121.223 -0.298 0.000 2.286 108 L HA 0.126 4.466 4.340 0.000 0.000 0.203 108 L C 1.705 178.541 176.870 -0.057 0.000 1.068 108 L CA 1.578 56.428 54.840 0.016 0.000 0.811 108 L CB -0.439 41.724 42.059 0.174 0.000 0.989 108 L HN -0.139 nan 8.230 nan 0.000 0.467 109 N N -0.208 118.407 118.700 -0.141 0.000 2.294 109 N HA 0.243 4.983 4.740 0.000 0.000 0.186 109 N C 0.940 176.334 175.510 -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 -0.112 0.000 1.030 109 N HN 0.427 nan 8.380 nan 0.000 0.482 110 G N 1.304 109.903 108.800 -0.335 0.000 2.593 110 G HA2 -0.268 3.692 3.960 0.000 0.000 0.237 110 G HA3 -0.268 3.692 3.960 0.000 0.000 0.237 110 G C -1.045 173.517 174.900 -0.565 0.000 1.312 110 G CA -0.596 44.238 45.100 -0.443 0.000 0.896 110 G HN 0.135 nan 8.290 nan 0.000 0.574 111 F N 0.738 120.602 119.950 -0.143 0.000 2.313 111 F HA 0.604 5.131 4.527 -0.000 0.000 0.369 111 F C 1.023 176.771 175.800 -0.086 0.000 1.109 111 F CA -0.627 57.296 58.000 -0.129 0.000 1.132 111 F CB 0.904 39.819 39.000 -0.140 0.000 1.291 111 F HN 0.368 nan 8.300 nan 0.000 0.496 112 I N 5.501 126.119 120.570 0.081 0.000 2.396 112 I HA 0.312 4.482 4.170 0.000 0.000 0.292 112 I C -2.045 174.102 176.117 0.050 0.000 0.999 112 I CA -2.030 59.292 61.300 0.036 0.000 1.310 112 I CB 1.209 39.218 38.000 0.014 0.000 1.404 112 I HN 0.288 nan 8.210 nan 0.000 0.496 113 P HA 0.222 nan 4.420 nan 0.000 0.272 113 P C 0.157 177.461 177.300 0.006 0.000 1.240 113 P CA -0.399 62.696 63.100 -0.009 0.000 0.791 113 P CB 0.600 32.249 31.700 -0.085 0.000 0.978 114 R N -0.107 120.397 120.500 0.006 0.000 2.120 114 R HA 0.006 4.346 4.340 0.000 0.000 0.234 114 R C 0.133 176.441 176.300 0.013 0.000 1.123 114 R CA 0.865 56.975 56.100 0.016 0.000 0.975 114 R CB -0.372 29.940 30.300 0.021 0.000 0.866 114 R HN 0.274 nan 8.270 nan 0.000 0.446 115 V N 1.013 120.923 119.914 -0.006 0.000 2.370 115 V HA 0.106 4.226 4.120 0.000 0.000 0.283 115 V C 0.819 176.933 176.094 0.034 0.000 1.023 115 V CA -0.157 62.148 62.300 0.009 0.000 0.857 115 V CB 1.602 33.419 31.823 -0.010 0.000 0.985 115 V HN 0.338 nan 8.190 nan 0.000 0.443 116 T N -0.323 114.279 114.554 0.081 0.000 3.003 116 T HA 0.119 4.469 4.350 0.000 0.000 0.261 116 T C 0.516 175.369 174.700 0.256 0.000 1.003 116 T CA -0.327 61.867 62.100 0.158 0.000 0.917 116 T CB -0.073 68.865 68.868 0.117 0.000 1.084 116 T HN 0.629 nan 8.240 nan 0.000 0.522 117 N N 1.511 120.296 118.700 0.141 0.000 2.509 117 N HA 0.160 4.900 4.740 0.000 0.000 0.287 117 N C -0.599 174.885 175.510 -0.042 0.000 1.121 117 N CA -0.593 52.471 53.050 0.023 0.000 0.977 117 N CB 1.491 39.964 38.487 -0.025 0.000 1.167 117 N HN 0.335 nan 8.380 nan 0.000 0.476 118 Q N 0.693 120.253 119.800 -0.400 0.000 2.313 118 Q HA 0.064 4.404 4.340 0.000 0.000 0.266 118 Q C -1.054 174.838 176.000 -0.179 0.000 0.989 118 Q CA 0.077 55.572 55.803 -0.513 0.000 0.890 118 Q CB 0.347 28.535 28.738 -0.917 0.000 1.200 118 Q HN 0.646 nan 8.270 nan 0.000 0.396 119 N N 4.849 123.520 118.700 -0.049 0.000 2.747 119 N HA 0.102 4.842 4.740 0.000 0.000 0.262 119 N C -0.973 174.552 175.510 0.025 0.000 1.261 119 N CA -0.175 52.866 53.050 -0.014 0.000 0.809 119 N CB 0.698 39.186 38.487 0.002 0.000 1.450 119 N HN 0.725 nan 8.380 nan 0.000 0.560 120 L N 0.978 122.210 121.223 0.015 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 0.029 0.000 1.178 120 L CA 0.203 55.065 54.840 0.036 0.000 0.970 120 L CB -0.352 41.727 42.059 0.032 0.000 1.179 120 L HN 0.255 nan 8.230 nan 0.000 0.435 121 S N 0.607 116.322 115.700 0.025 0.000 2.654 121 S HA 0.312 4.782 4.470 0.000 0.000 0.283 121 S C -1.718 172.901 174.600 0.032 0.000 1.180 121 S CA -0.928 57.286 58.200 0.024 0.000 1.021 121 S CB 1.218 64.430 63.200 0.019 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 0.488 177.820 177.300 0.053 0.000 1.461 122 P CA -0.037 63.080 63.100 0.028 0.000 0.809 122 P CB -0.941 30.765 31.700 0.011 0.000 1.503 123 V N -2.194 117.755 119.914 0.059 0.000 3.923 123 V HA 0.023 4.143 4.120 0.000 0.000 0.292 123 V C 1.746 177.912 176.094 0.119 0.000 1.070 123 V CA 0.230 62.575 62.300 0.075 0.000 1.103 123 V CB -0.080 31.776 31.823 0.054 0.000 1.175 123 V HN -0.105 nan 8.190 nan 0.000 0.471 124 E N 0.146 120.421 120.200 0.126 0.000 2.338 124 E HA -0.137 4.213 4.350 0.000 0.000 0.197 124 E C 1.691 178.391 176.600 0.166 0.000 1.007 124 E CA 1.179 57.682 56.400 0.171 0.000 0.849 124 E CB -0.454 29.312 29.700 0.110 0.000 0.774 124 E HN 0.840 nan 8.360 nan 0.000 0.506 125 D N 0.161 120.616 120.400 0.091 0.000 2.149 125 D HA -0.155 4.485 4.640 0.000 0.000 0.194 125 D C 1.788 178.067 176.300 -0.035 0.000 1.001 125 D CA 2.180 56.192 54.000 0.019 0.000 0.849 125 D CB -0.360 40.441 40.800 0.001 0.000 0.939 125 D HN 0.335 nan 8.370 nan 0.000 0.449 126 T N -3.701 110.897 114.554 0.072 0.000 3.092 126 T HA 0.048 4.398 4.350 0.000 0.000 0.258 126 T C 0.533 175.491 174.700 0.430 0.000 1.031 126 T CA -0.455 61.728 62.100 0.138 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 1.642 120.887 119.070 0.292 0.000 3.330 127 H HA 0.289 4.845 4.556 0.000 0.000 0.260 127 H C 1.373 176.883 175.328 0.304 0.000 1.439 127 H CA -0.823 55.373 56.048 0.247 0.000 1.540 127 H CB 0.081 29.936 29.762 0.154 0.000 1.698 127 H HN 0.077 nan 8.280 nan 0.000 0.516 128 L N 4.089 125.561 121.223 0.416 0.000 2.013 128 L HA -0.231 4.109 4.340 0.000 0.000 0.212 128 L C 1.636 178.593 176.870 0.145 0.000 1.073 128 L CA 1.695 56.568 54.840 0.055 0.000 0.753 128 L CB -0.424 41.549 42.059 -0.143 0.000 0.890 128 L HN 0.681 nan 8.230 nan 0.000 0.432 129 L N -0.736 120.621 121.223 0.224 0.000 2.093 129 L HA -0.191 4.149 4.340 0.000 0.000 0.208 129 L C 2.252 179.107 176.870 -0.024 0.000 1.085 129 L CA 0.994 55.845 54.840 0.019 0.000 0.755 129 L CB -0.607 41.460 42.059 0.013 0.000 0.904 129 L HN 0.371 nan 8.230 nan 0.000 0.435 130 N N -0.679 117.963 118.700 -0.097 0.000 2.142 130 N HA -0.233 4.507 4.740 0.000 0.000 0.186 130 N C 1.691 177.183 175.510 -0.030 0.000 1.023 130 N CA 1.144 54.058 53.050 -0.225 0.000 0.852 130 N CB -0.404 37.759 38.487 -0.540 0.000 0.998 130 N HN 0.343 nan 8.380 nan 0.000 0.424 131 Y N 1.393 121.690 120.300 -0.005 0.000 2.165 131 Y HA -0.073 4.477 4.550 0.000 0.000 0.286 131 Y C 1.934 177.864 175.900 0.051 0.000 1.155 131 Y CA 1.372 59.501 58.100 0.049 0.000 1.164 131 Y CB -0.490 38.077 38.460 0.179 0.000 0.978 131 Y HN -0.016 nan 8.280 nan 0.000 0.513 132 L N -0.165 120.912 121.223 -0.244 0.000 2.109 132 L HA -0.089 4.251 4.340 0.000 0.000 0.207 132 L C 2.783 179.758 176.870 0.175 0.000 1.086 132 L CA 1.520 56.232 54.840 -0.214 0.000 0.760 132 L CB -0.445 41.543 42.059 -0.119 0.000 0.910 132 L HN 0.104 nan 8.230 nan 0.000 0.437 133 R N -0.392 120.198 120.500 0.151 0.000 2.127 133 R HA -0.096 4.244 4.340 0.000 0.000 0.217 133 R C 2.058 178.660 176.300 0.504 0.000 1.074 133 R CA 1.697 58.005 56.100 0.345 0.000 0.991 133 R CB 0.134 30.456 30.300 0.035 0.000 0.895 133 R HN 0.424 nan 8.270 nan 0.000 0.450 134 T N -3.878 110.760 114.554 0.140 0.000 2.959 134 T HA 0.108 4.458 4.350 0.000 0.000 0.254 134 T C 0.430 174.760 174.700 -0.617 0.000 1.003 134 T CA 0.270 62.320 62.100 -0.083 0.000 0.950 134 T CB 0.258 69.087 68.868 -0.066 0.000 1.090 134 T HN 0.281 nan 8.240 nan 0.000 0.503 135 N N 1.541 119.858 118.700 -0.637 0.000 2.818 135 N HA -0.161 4.579 4.740 0.000 0.000 0.250 135 N C -0.144 175.224 175.510 -0.238 0.000 1.108 135 N CA 0.765 53.415 53.050 -0.666 0.000 0.745 135 N CB -1.828 35.892 38.487 -1.278 0.000 1.104 135 N HN 0.874 nan 8.380 nan 0.000 0.557 136 S N -0.880 114.767 115.700 -0.088 0.000 2.573 136 S HA 0.468 4.938 4.470 0.000 0.000 0.277 136 S C -2.317 172.351 174.600 0.114 0.000 1.346 136 S CA -0.980 57.224 58.200 0.007 0.000 1.034 136 S CB 0.881 64.093 63.200 0.020 0.000 0.879 136 S HN 0.150 nan 8.310 nan 0.000 0.528 137 P HA 0.242 nan 4.420 nan 0.000 0.268 137 P C -0.240 177.105 177.300 0.075 0.000 1.204 137 P CA 0.011 63.154 63.100 0.072 0.000 0.768 137 P CB 0.716 32.438 31.700 0.037 0.000 0.842 138 S N 1.658 117.373 115.700 0.025 0.000 2.727 138 S HA 0.405 4.875 4.470 0.000 0.000 0.278 138 S C 0.662 175.120 174.600 -0.237 0.000 1.186 138 S CA -0.758 57.390 58.200 -0.086 0.000 0.836 138 S CB 0.262 63.457 63.200 -0.009 0.000 1.186 138 S HN 0.340 nan 8.310 nan 0.000 0.499 139 I N -1.355 118.918 120.570 -0.495 0.000 3.684 139 I HA 0.442 4.612 4.170 0.000 0.000 0.304 139 I C -0.758 175.002 176.117 -0.596 0.000 1.278 139 I CA -0.229 60.767 61.300 -0.507 0.000 1.272 139 I CB -0.497 37.177 38.000 -0.542 0.000 1.029 139 I HN 0.277 nan 8.210 nan 0.000 0.458 140 F N 1.343 121.089 119.950 -0.340 0.000 2.385 140 F HA 0.587 5.114 4.527 -0.000 0.000 0.336 140 F C 0.204 175.829 175.800 -0.292 0.000 1.100 140 F CA -0.906 56.848 58.000 -0.410 0.000 1.116 140 F CB 1.208 39.711 39.000 -0.828 0.000 1.166 140 F HN -0.328 nan 8.300 nan 0.000 0.511 141 V N 2.092 122.075 119.914 0.115 0.000 2.531 141 V HA 0.376 4.496 4.120 0.000 0.000 0.301 141 V C -0.322 175.907 176.094 0.225 0.000 1.034 141 V CA -0.702 61.674 62.300 0.127 0.000 0.865 141 V CB 1.860 33.730 31.823 0.079 0.000 0.995 141 V HN 0.818 nan 8.190 nan 0.000 0.424 142 S N 2.981 118.799 115.700 0.196 0.000 2.585 142 S HA 0.777 5.247 4.470 0.000 0.000 0.277 142 S C 0.144 174.771 174.600 0.044 0.000 1.241 142 S CA -0.432 57.870 58.200 0.170 0.000 1.041 142 S CB 1.525 64.813 63.200 0.146 0.000 0.987 142 S HN 1.007 nan 8.310 nan 0.000 0.512 143 T N -0.709 113.898 114.554 0.088 0.000 2.883 143 T HA 0.720 5.070 4.350 0.000 0.000 0.296 143 T C -0.520 174.185 174.700 0.008 0.000 1.117 143 T CA -0.747 61.371 62.100 0.029 0.000 1.006 143 T CB 1.792 70.719 68.868 0.099 0.000 1.191 143 T HN 0.443 nan 8.240 nan 0.000 0.508 144 T N 0.187 114.740 114.554 -0.001 0.000 2.907 144 T HA 0.549 4.899 4.350 0.000 0.000 0.292 144 T C -0.525 174.195 174.700 0.033 0.000 1.043 144 T CA -0.870 61.228 62.100 -0.002 0.000 1.003 144 T CB 1.035 69.913 68.868 0.017 0.000 1.084 144 T HN 0.703 nan 8.240 nan 0.000 0.483 145 R N 1.915 122.440 120.500 0.042 0.000 2.490 145 R HA 0.574 4.914 4.340 0.000 0.000 0.280 145 R C 0.400 176.731 176.300 0.051 0.000 1.077 145 R CA -0.551 55.578 56.100 0.050 0.000 1.065 145 R CB 0.530 30.864 30.300 0.057 0.000 1.003 145 R HN 0.716 nan 8.270 nan 0.000 0.470 146 A N 3.377 126.223 122.820 0.044 0.000 2.445 146 A HA 0.160 4.480 4.320 0.000 0.000 0.242 146 A C -0.002 177.552 177.584 -0.050 0.000 1.075 146 A CA -0.032 51.996 52.037 -0.015 0.000 0.777 146 A CB 0.350 19.380 19.000 0.050 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 -0.249 0.000 2.514 147 R HA 0.578 4.918 4.340 0.000 0.000 0.301 147 R C -1.717 174.273 176.300 -0.517 0.000 0.962 147 R CA -0.241 55.743 56.100 -0.193 0.000 0.882 147 R CB 1.495 31.758 30.300 -0.061 0.000 1.143 147 R HN 0.750 nan 8.270 nan 0.000 0.452 148 Y N 0.734 121.065 120.300 0.052 0.000 2.545 148 Y HA 0.240 4.790 4.550 0.000 0.000 0.348 148 Y C 0.372 176.298 175.900 0.042 0.000 1.002 148 Y CA -1.142 56.988 58.100 0.049 0.000 1.039 148 Y CB 1.454 39.943 38.460 0.048 0.000 1.271 148 Y HN 0.670 nan 8.280 nan 0.000 0.467 149 N N -0.072 118.737 118.700 0.182 0.000 2.431 149 N HA 0.096 4.836 4.740 0.000 0.000 0.289 149 N C 0.113 175.694 175.510 0.117 0.000 1.277 149 N CA -0.345 52.775 53.050 0.116 0.000 0.972 149 N CB 0.233 38.769 38.487 0.080 0.000 1.143 149 N HN 0.519 nan 8.380 nan 0.000 0.578 150 N N -0.780 117.967 118.700 0.079 0.000 2.381 150 N HA 0.006 4.746 4.740 0.000 0.000 0.182 150 N C 1.049 176.594 175.510 0.058 0.000 1.025 150 N CA 0.591 53.678 53.050 0.062 0.000 0.888 150 N CB -0.312 38.202 38.487 0.046 0.000 0.965 150 N HN 0.504 nan 8.380 nan 0.000 0.438 151 L N -0.852 120.410 121.223 0.066 0.000 2.591 151 L HA 0.206 4.546 4.340 0.000 0.000 0.228 151 L C 1.084 177.997 176.870 0.070 0.000 1.133 151 L CA 0.108 54.983 54.840 0.059 0.000 0.880 151 L CB -0.352 41.742 42.059 0.058 0.000 1.033 151 L HN 0.160 nan 8.230 nan 0.000 0.450 152 G N 0.755 109.612 108.800 0.096 0.000 2.143 152 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 152 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 152 G C 0.126 175.158 174.900 0.219 0.000 0.991 152 G CA -0.107 45.051 45.100 0.097 0.000 0.689 152 G HN 0.245 nan 8.290 nan 0.000 0.522 153 L N 0.183 121.550 121.223 0.241 0.000 2.334 153 L HA 0.459 4.799 4.340 0.000 0.000 0.277 153 L C 0.936 177.971 176.870 0.274 0.000 1.075 153 L CA -0.747 54.240 54.840 0.245 0.000 0.804 153 L CB 1.330 43.469 42.059 0.133 0.000 1.174 153 L HN 0.268 nan 8.230 nan 0.000 0.438 154 E N 3.396 123.709 120.200 0.187 0.000 2.376 154 E HA 0.254 4.604 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 -0.209 56.093 56.400 -0.163 0.000 0.902 154 E CB 0.789 30.393 29.700 -0.160 0.000 0.972 154 E HN 0.443 nan 8.360 nan 0.000 0.439 155 I N -0.075 120.406 120.570 -0.148 0.000 3.067 155 I HA 0.432 4.602 4.170 0.000 0.000 0.312 155 I C -0.135 175.957 176.117 -0.042 0.000 1.073 155 I CA -1.152 60.117 61.300 -0.052 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 4.189 118.745 114.554 0.003 0.000 2.866 156 T HA 0.138 4.488 4.350 0.000 0.000 0.293 156 T C -2.127 172.603 174.700 0.051 0.000 1.005 156 T CA -0.187 61.933 62.100 0.034 0.000 1.162 156 T CB -0.437 68.440 68.868 0.016 0.000 0.968 156 T HN 0.509 nan 8.240 nan 0.000 0.530 157 P HA 0.182 nan 4.420 nan 0.000 0.284 157 P C -0.485 176.953 177.300 0.231 0.000 1.292 157 P CA -1.108 62.099 63.100 0.179 0.000 0.800 157 P CB 0.700 32.544 31.700 0.239 0.000 1.188 158 W N 1.039 122.393 121.300 0.090 0.000 2.347 158 W HA 0.171 4.832 4.660 0.000 0.000 0.333 158 W C -0.854 175.703 176.519 0.063 0.000 1.383 158 W CA 1.201 58.563 57.345 0.028 0.000 1.283 158 W CB 0.003 29.473 29.460 0.017 0.000 1.253 158 W HN 0.165 nan 8.180 nan 0.000 0.563 159 T N 8.532 122.654 114.554 -0.719 0.000 2.876 159 T HA 0.348 4.698 4.350 0.000 0.000 0.289 159 T C -2.539 171.242 174.700 -1.533 0.000 1.014 159 T CA -1.397 60.095 62.100 -1.014 0.000 0.986 159 T CB 1.739 70.204 68.868 -0.671 0.000 1.021 159 T HN 0.130 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 -0.721 0.000 1.218 160 P CA -0.121 62.361 63.100 -1.030 0.000 0.780 160 P CB 0.466 31.803 31.700 -0.606 0.000 0.901 161 H N 0.177 118.958 119.070 -0.481 0.000 2.421 161 H HA -0.109 4.447 4.556 0.000 0.000 0.298 161 H C 1.641 176.823 175.328 -0.243 0.000 1.087 161 H CA 1.638 57.487 56.048 -0.332 0.000 1.330 161 H CB 0.056 29.680 29.762 -0.230 0.000 1.388 161 H HN 0.427 nan 8.280 nan 0.000 0.526 162 S N 0.095 115.747 115.700 -0.079 0.000 2.631 162 S HA 0.221 4.691 4.470 0.000 0.000 0.217 162 S C 2.075 176.604 174.600 -0.119 0.000 0.958 162 S CA 0.137 58.308 58.200 -0.048 0.000 0.920 162 S CB 0.285 63.513 63.200 0.048 0.000 0.776 162 S HN 0.431 nan 8.310 nan 0.000 0.517 163 A N 2.815 125.475 122.820 -0.267 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 53.556 52.037 -0.348 0.000 0.640 163 A CB -0.981 17.589 19.000 -0.717 0.000 0.811 163 A HN 0.747 nan 8.150 nan 0.000 0.451 164 N N -0.509 118.094 118.700 -0.162 0.000 2.461 164 N HA -0.006 4.734 4.740 0.000 0.000 0.188 164 N C -0.650 174.836 175.510 -0.040 0.000 1.134 164 N CA -0.132 52.862 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 0.834 119.513 118.700 -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 -0.528 52.516 53.050 -0.010 0.000 0.923 165 N CB 1.042 39.526 38.487 -0.006 0.000 1.140 165 N HN 0.090 nan 8.380 nan 0.000 0.488 166 N N 0.298 119.000 118.700 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 -0.006 0.000 0.835 166 N CA 0.895 53.937 53.050 -0.012 0.000 0.863 166 N CB -0.472 38.010 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 -0.029 0.000 2.339 167 I HA 0.571 4.741 4.170 0.000 0.000 0.290 167 I C -0.427 175.708 176.117 0.030 0.000 0.994 167 I CA -0.353 60.927 61.300 -0.034 0.000 1.191 167 I CB 1.011 38.940 38.000 -0.119 0.000 1.343 167 I HN 0.322 nan 8.210 nan 0.000 0.458 168 I N 5.704 126.290 120.570 0.026 0.000 2.894 168 I HA 0.455 4.625 4.170 0.000 0.000 0.302 168 I C -1.535 174.607 176.117 0.043 0.000 1.188 168 I CA -0.556 60.839 61.300 0.158 0.000 1.014 168 I CB 2.529 40.694 38.000 0.275 0.000 1.242 168 I HN 0.359 nan 8.210 nan 0.000 0.430 169 Y N 4.672 125.192 120.300 0.367 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 0.094 0.000 1.021 169 Y CA -0.676 57.511 58.100 0.144 0.000 1.079 169 Y CB 1.614 39.977 38.460 -0.163 0.000 1.226 169 Y HN 0.334 nan 8.280 nan 0.000 0.460 170 R N 3.058 123.534 120.500 -0.040 0.000 2.310 170 R HA 0.351 4.691 4.340 0.000 0.000 0.316 170 R C -1.781 174.289 176.300 -0.383 0.000 1.004 170 R CA -0.584 55.254 56.100 -0.438 0.000 0.900 170 R CB 0.340 30.201 30.300 -0.731 0.000 1.152 170 R HN 0.715 nan 8.270 nan 0.000 0.513 171 Y N 1.486 121.717 120.300 -0.115 0.000 2.309 171 Y HA 0.108 4.658 4.550 0.000 0.000 0.327 171 Y C 0.632 176.448 175.900 -0.140 0.000 1.172 171 Y CA 0.032 58.118 58.100 -0.022 0.000 1.280 171 Y CB 0.980 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 4.147 124.344 120.200 -0.005 0.000 2.133 172 E HA 0.515 4.865 4.350 0.000 0.000 0.274 172 E C -1.495 175.041 176.600 -0.107 0.000 0.930 172 E CA -0.371 55.939 56.400 -0.150 0.000 0.770 172 E CB 0.646 30.221 29.700 -0.207 0.000 1.104 172 E HN 0.615 nan 8.360 nan 0.000 0.403 173 I N 3.928 124.362 120.570 -0.226 0.000 2.689 173 I HA 0.405 4.575 4.170 0.000 0.000 0.299 173 I C -1.110 174.786 176.117 -0.369 0.000 1.059 173 I CA -0.867 60.359 61.300 -0.123 0.000 1.055 173 I CB 1.599 39.568 38.000 -0.052 0.000 1.243 173 I HN 0.478 nan 8.210 nan 0.000 0.425 174 F N 4.212 124.316 119.950 0.257 0.000 2.716 174 F HA 0.722 5.249 4.527 0.000 0.000 0.354 174 F C 0.056 176.008 175.800 0.252 0.000 1.168 174 F CA -0.394 57.778 58.000 0.287 0.000 1.045 174 F CB 1.729 40.977 39.000 0.413 0.000 1.311 174 F HN 0.440 nan 8.300 nan 0.000 0.477 175 A N 4.007 126.937 122.820 0.184 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 -0.108 0.000 1.098 175 A CA -1.907 50.001 52.037 -0.216 0.000 0.737 175 A CB 2.078 20.863 19.000 -0.357 0.000 1.312 175 A HN 0.276 nan 8.150 nan 0.000 0.414 176 P HA 0.486 nan 4.420 nan 0.000 0.282 176 P C 0.676 177.994 177.300 0.029 0.000 1.249 176 P CA 1.372 64.402 63.100 -0.117 0.000 0.806 176 P CB 1.190 32.776 31.700 -0.190 0.000 0.984 177 G N 1.204 110.037 108.800 0.055 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 -0.038 174.801 174.900 -0.102 0.000 1.277 177 G CA 0.383 45.508 45.100 0.042 0.000 0.910 177 G HN 1.252 nan 8.290 nan 0.000 0.576 178 G N -1.948 106.647 108.800 -0.342 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 -0.433 174.301 174.900 -0.276 0.000 1.181 178 G CA -0.016 44.576 45.100 -0.848 0.000 0.762 178 G HN 1.591 nan 8.290 nan 0.000 0.641 179 I N 1.461 121.910 120.570 -0.202 0.000 2.342 179 I HA 0.209 4.379 4.170 0.000 0.000 0.291 179 I C 0.134 176.224 176.117 -0.045 0.000 1.010 179 I CA -0.507 60.771 61.300 -0.038 0.000 1.308 179 I CB 1.500 39.516 38.000 0.027 0.000 1.400 179 I HN 0.494 nan 8.210 nan 0.000 0.488 180 D N 7.619 128.029 120.400 0.018 0.000 2.402 180 D HA 0.088 4.728 4.640 0.000 0.000 0.235 180 D C 1.151 177.473 176.300 0.037 0.000 1.226 180 D CA -0.220 53.811 54.000 0.052 0.000 0.918 180 D CB 0.787 41.678 40.800 0.153 0.000 1.043 180 D HN 0.313 nan 8.370 nan 0.000 0.506 181 I N 3.495 124.096 120.570 0.053 0.000 2.127 181 I HA -0.288 3.882 4.170 0.000 0.000 0.241 181 I C 1.765 177.977 176.117 0.158 0.000 1.075 181 I CA 0.909 62.292 61.300 0.137 0.000 1.334 181 I CB -0.956 37.133 38.000 0.150 0.000 1.040 181 I HN 0.389 nan 8.210 nan 0.000 0.405 182 N N 1.125 119.875 118.700 0.084 0.000 2.289 182 N HA -0.091 4.649 4.740 0.000 0.000 0.184 182 N C 1.678 177.194 175.510 0.011 0.000 1.016 182 N CA 1.409 54.497 53.050 0.064 0.000 0.872 182 N CB -0.222 38.282 38.487 0.028 0.000 0.973 182 N HN 0.402 nan 8.380 nan 0.000 0.433 183 A N -0.753 122.035 122.820 -0.053 0.000 2.218 183 A HA 0.178 4.498 4.320 0.000 0.000 0.209 183 A C 1.928 179.420 177.584 -0.154 0.000 1.168 183 A CA 0.409 52.348 52.037 -0.164 0.000 0.804 183 A CB 0.071 18.846 19.000 -0.376 0.000 0.834 183 A HN 0.156 nan 8.150 nan 0.000 0.482 184 S N -0.990 114.602 115.700 -0.181 0.000 2.503 184 S HA 0.374 4.844 4.470 0.000 0.000 0.215 184 S C -0.239 173.928 174.600 -0.721 0.000 1.003 184 S CA 0.069 57.993 58.200 -0.460 0.000 0.910 184 S CB -0.051 62.738 63.200 -0.684 0.000 0.790 184 S HN 0.419 nan 8.310 nan 0.000 0.514 185 F N 1.451 121.390 119.950 -0.019 0.000 2.577 185 F HA 0.466 4.993 4.527 0.000 0.000 0.318 185 F C 0.328 176.134 175.800 0.011 0.000 1.065 185 F CA -1.310 56.684 58.000 -0.009 0.000 0.929 185 F CB 1.130 40.124 39.000 -0.009 0.000 1.237 185 F HN -0.250 nan 8.300 nan 0.000 0.468 186 S N 1.365 117.219 115.700 0.256 0.000 2.562 186 S HA 0.193 4.663 4.470 0.000 0.000 0.281 186 S C 1.294 175.989 174.600 0.160 0.000 1.333 186 S CA -0.721 57.591 58.200 0.187 0.000 1.052 186 S CB 0.943 64.303 63.200 0.268 0.000 0.884 186 S HN 0.658 nan 8.310 nan 0.000 0.506 187 R N 1.702 122.248 120.500 0.076 0.000 2.139 187 R HA -0.128 4.212 4.340 0.000 0.000 0.243 187 R C 1.166 177.441 176.300 -0.041 0.000 1.145 187 R CA 1.188 57.301 56.100 0.021 0.000 0.976 187 R CB -0.256 30.044 30.300 0.001 0.000 0.866 187 R HN 0.595 nan 8.270 nan 0.000 0.449 188 N N -0.299 118.357 118.700 -0.073 0.000 2.453 188 N HA -0.109 4.631 4.740 0.000 0.000 0.183 188 N C 0.407 175.630 175.510 -0.480 0.000 1.041 188 N CA 1.188 54.081 53.050 -0.261 0.000 0.900 188 N CB 0.048 38.349 38.487 -0.310 0.000 0.961 188 N HN 0.477 nan 8.380 nan 0.000 0.443 189 H N -1.841 117.230 119.070 0.000 0.000 3.078 189 H HA 0.218 4.774 4.556 0.000 0.000 0.263 189 H C -0.313 174.906 175.328 -0.181 0.000 1.177 189 H CA -0.480 55.544 56.048 -0.041 0.000 1.128 189 H CB 0.342 30.130 29.762 0.044 0.000 1.623 189 H HN -0.038 nan 8.280 nan 0.000 0.592 190 N N 2.111 120.762 118.700 -0.082 0.000 2.406 190 N HA 0.063 4.803 4.740 0.000 0.000 0.251 190 N C -1.817 173.511 175.510 -0.304 0.000 1.069 190 N CA -2.232 50.698 53.050 -0.200 0.000 0.947 190 N CB 1.341 39.819 38.487 -0.016 0.000 1.111 190 N HN -0.034 nan 8.380 nan 0.000 0.497 191 P HA -0.112 nan 4.420 nan 0.000 0.217 191 P C -0.619 176.045 177.300 -1.060 0.000 1.162 191 P CA 1.622 64.289 63.100 -0.721 0.000 0.901 191 P CB 0.074 31.441 31.700 -0.555 0.000 0.793 192 F N -3.666 116.194 119.950 -0.149 0.000 2.949 192 F HA 0.301 4.828 4.527 0.000 0.000 0.376 192 F C -1.953 173.779 175.800 -0.113 0.000 1.205 192 F CA -1.819 56.097 58.000 -0.141 0.000 1.155 192 F CB 1.234 40.109 39.000 -0.208 0.000 1.495 192 F HN -0.130 nan 8.300 nan 0.000 0.551 193 P HA -0.081 nan 4.420 nan 0.000 0.217 193 P C 1.186 178.511 177.300 0.043 0.000 1.151 193 P CA 1.186 64.305 63.100 0.033 0.000 0.828 193 P CB 0.356 32.066 31.700 0.017 0.000 0.788 194 N N 0.305 119.050 118.700 0.075 0.000 2.192 194 N HA -0.204 4.536 4.740 0.000 0.000 0.188 194 N C 1.658 177.230 175.510 0.103 0.000 1.013 194 N CA 1.089 54.203 53.050 0.106 0.000 0.863 194 N CB -0.796 37.783 38.487 0.153 0.000 0.990 194 N HN 0.392 nan 8.380 nan 0.000 0.430 195 E N 0.902 121.074 120.200 -0.046 0.000 2.338 195 E HA -0.125 4.225 4.350 0.000 0.000 0.197 195 E C -0.682 175.786 176.600 -0.218 0.000 1.007 195 E CA 0.142 56.306 56.400 -0.395 0.000 0.849 195 E CB 0.020 29.235 29.700 -0.808 0.000 0.774 195 E HN 0.175 nan 8.360 nan 0.000 0.506 196 D N 1.874 122.229 120.400 -0.076 0.000 2.802 196 D HA -0.208 4.432 4.640 0.000 0.000 0.229 196 D C -0.596 175.673 176.300 -0.052 0.000 1.203 196 D CA 0.849 54.831 54.000 -0.030 0.000 0.712 196 D CB -0.963 39.845 40.800 0.012 0.000 0.973 196 D HN 0.458 nan 8.370 nan 0.000 0.407 197 Q N -0.177 119.581 119.800 -0.070 0.000 2.260 197 Q HA 0.455 4.795 4.340 0.000 0.000 0.242 197 Q C 0.353 176.354 176.000 0.002 0.000 0.932 197 Q CA -0.444 55.326 55.803 -0.056 0.000 0.891 197 Q CB 1.356 30.053 28.738 -0.069 0.000 1.222 197 Q HN 0.238 nan 8.270 nan 0.000 0.453 198 I N 2.479 123.068 120.570 0.032 0.000 2.411 198 I HA 0.234 4.404 4.170 0.000 0.000 0.284 198 I C -0.300 175.828 176.117 0.018 0.000 1.012 198 I CA -0.342 60.961 61.300 0.005 0.000 1.119 198 I CB 1.312 39.345 38.000 0.055 0.000 1.261 198 I HN 0.491 nan 8.210 nan 0.000 0.448 199 T N 6.684 121.194 114.554 -0.073 0.000 2.837 199 T HA 0.557 4.907 4.350 0.000 0.000 0.285 199 T C -0.381 174.222 174.700 -0.161 0.000 0.984 199 T CA -0.103 62.012 62.100 0.026 0.000 1.049 199 T CB 0.651 69.551 68.868 0.054 0.000 0.947 199 T HN 0.139 nan 8.240 nan 0.000 0.472 200 F N 4.079 124.094 119.950 0.107 0.000 2.366 200 F HA 0.354 4.881 4.527 0.000 0.000 0.366 200 F C -2.241 173.595 175.800 0.060 0.000 1.096 200 F CA -2.650 55.386 58.000 0.062 0.000 1.060 200 F CB 1.436 40.441 39.000 0.007 0.000 1.282 200 F HN 0.287 nan 8.300 nan 0.000 0.450 201 P HA 0.216 nan 4.420 nan 0.000 0.271 201 P C 0.768 177.956 177.300 -0.187 0.000 1.233 201 P CA 0.557 63.646 63.100 -0.019 0.000 0.764 201 P CB 1.006 32.677 31.700 -0.049 0.000 0.825 202 G N 2.378 111.023 108.800 -0.257 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 0.550 175.361 174.900 -0.147 0.000 0.982 202 G CA 0.211 45.136 45.100 -0.290 0.000 0.641 202 G HN 0.986 nan 8.290 nan 0.000 0.527 203 G N -0.885 107.898 108.800 -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 0.025 0.000 1.353 203 G CA -0.065 45.053 45.100 0.031 0.000 0.872 203 G HN 1.408 nan 8.290 nan 0.000 0.557 204 I N 0.485 121.075 120.570 0.033 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 -0.832 60.487 61.300 0.032 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 6.258 126.864 120.500 0.178 0.000 2.641 205 R HA 0.181 4.521 4.340 0.000 0.000 0.269 205 R C -1.397 174.860 176.300 -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 0.374 nan 8.270 nan 0.000 0.488 206 P HA -0.206 nan 4.420 nan 0.000 0.220 206 P C 0.658 177.829 177.300 -0.216 0.000 1.148 206 P CA 1.320 64.295 63.100 -0.208 0.000 0.803 206 P CB 0.087 31.662 31.700 -0.209 0.000 0.782 207 E N -0.394 119.592 120.200 -0.357 0.000 2.409 207 E HA -0.134 4.216 4.350 0.000 0.000 0.198 207 E C 0.787 177.129 176.600 -0.430 0.000 1.024 207 E CA 0.810 56.941 56.400 -0.448 0.000 0.861 207 E CB -0.851 28.499 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 -0.392 57.741 58.000 0.221 0.000 1.330 208 F CB 0.196 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 0.383 121.146 120.570 0.322 0.000 2.330 209 I HA 0.285 4.455 4.170 0.000 0.000 0.286 209 I C 1.340 177.449 176.117 -0.012 0.000 1.025 209 I CA -0.374 61.024 61.300 0.163 0.000 1.197 209 I CB 1.644 39.700 38.000 0.094 0.000 1.358 209 I HN -0.018 nan 8.210 nan 0.000 0.467 210 R N 4.033 124.396 120.500 -0.228 0.000 2.080 210 R HA 0.023 4.363 4.340 0.000 0.000 0.222 210 R C 0.567 176.682 176.300 -0.309 0.000 1.107 210 R CA 1.153 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 -2.554 113.092 115.700 -0.091 0.000 2.703 211 S HA 0.393 4.863 4.470 0.000 0.000 0.273 211 S C -0.877 173.832 174.600 0.182 0.000 1.178 211 S CA -0.757 57.495 58.200 0.087 0.000 0.838 211 S CB 2.007 65.184 63.200 -0.037 0.000 1.178 211 S HN -0.001 nan 8.310 nan 0.000 0.494 212 T N 0.232 114.864 114.554 0.130 0.000 2.942 212 T HA 0.589 4.939 4.350 0.000 0.000 0.327 212 T C -2.334 172.382 174.700 0.027 0.000 1.360 212 T CA -0.388 61.613 62.100 -0.165 0.000 1.055 212 T CB 0.917 69.339 68.868 -0.743 0.000 1.261 212 T HN 0.520 nan 8.240 nan 0.000 0.485 213 Y N 2.186 122.396 120.300 -0.150 0.000 2.330 213 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 213 Y C 0.587 176.356 175.900 -0.218 0.000 1.036 213 Y CA -1.596 56.360 58.100 -0.240 0.000 1.125 213 Y CB 1.312 39.498 38.460 -0.456 0.000 1.194 213 Y HN 0.629 nan 8.280 nan 0.000 0.469 214 E N 3.620 123.805 120.200 -0.025 0.000 2.109 214 E HA 0.313 4.663 4.350 0.000 0.000 0.278 214 E C -1.750 174.674 176.600 -0.293 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 0.151 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 -0.127 175.874 175.900 0.168 0.000 1.067 215 Y CA -0.543 57.565 58.100 0.013 0.000 1.114 215 Y CB 1.603 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 2.142 121.276 119.070 0.107 0.000 2.727 216 H HA 0.250 4.806 4.556 -0.000 0.000 0.330 216 H C -0.506 174.861 175.328 0.064 0.000 0.986 216 H CA -1.124 54.957 56.048 0.054 0.000 1.251 216 H CB 0.899 30.677 29.762 0.026 0.000 1.493 216 H HN 0.819 nan 8.280 nan 0.000 0.515 217 N N 2.287 121.075 118.700 0.148 0.000 2.725 217 N HA -0.248 4.492 4.740 0.000 0.000 0.249 217 N C 1.008 176.561 175.510 0.072 0.000 1.103 217 N CA 0.368 53.466 53.050 0.080 0.000 0.707 217 N CB -0.735 37.791 38.487 0.066 0.000 1.043 217 N HN 1.094 nan 8.380 nan 0.000 0.553 218 G N -1.374 107.482 108.800 0.093 0.000 2.159 218 G HA2 -0.311 3.649 3.960 0.000 0.000 0.256 218 G HA3 -0.311 3.649 3.960 0.000 0.000 0.256 218 G C -0.357 174.656 174.900 0.189 0.000 0.977 218 G CA 0.479 45.606 45.100 0.045 0.000 0.652 218 G HN 0.424 nan 8.290 nan 0.000 0.531 219 E N -0.039 120.310 120.200 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 -0.868 55.644 56.400 0.185 0.000 0.772 219 E CB 1.492 31.234 29.700 0.071 0.000 1.155 219 E HN 0.368 nan 8.360 nan 0.000 0.408 220 I N 2.473 123.002 120.570 -0.070 0.000 2.533 220 I HA -0.053 4.117 4.170 0.000 0.000 0.284 220 I C 1.516 177.451 176.117 -0.304 0.000 1.109 220 I CA 0.022 61.079 61.300 -0.406 0.000 1.412 220 I CB 0.412 38.065 38.000 -0.578 0.000 1.396 220 I HN 0.350 nan 8.210 nan 0.000 0.543 221 V N 2.782 122.480 119.914 -0.360 0.000 3.604 221 V HA 0.416 4.536 4.120 0.000 0.000 0.277 221 V C 0.449 176.361 176.094 -0.303 0.000 1.399 221 V CA -0.094 62.003 62.300 -0.339 0.000 1.034 221 V CB 0.075 31.581 31.823 -0.529 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 0.647 4.987 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 -0.314 0.000 0.902 222 R CB 2.030 32.116 30.300 -0.355 0.000 1.258 222 R HN 0.291 nan 8.270 nan 0.000 0.465 223 I N 2.813 123.208 120.570 -0.291 0.000 2.389 223 I HA 0.399 4.569 4.170 0.000 0.000 0.288 223 I C -1.033 174.951 176.117 -0.221 0.000 0.999 223 I CA -0.481 60.756 61.300 -0.105 0.000 1.129 223 I CB 1.449 39.421 38.000 -0.047 0.000 1.288 223 I HN 0.470 nan 8.210 nan 0.000 0.444 224 W N 7.007 128.302 121.300 -0.008 0.000 2.478 224 W HA 0.549 5.209 4.660 0.000 0.000 0.318 224 W C -0.483 176.063 176.519 0.044 0.000 1.062 224 W CA -0.550 56.813 57.345 0.029 0.000 1.210 224 W CB 1.211 30.720 29.460 0.082 0.000 1.325 224 W HN 0.090 nan 8.180 nan 0.000 0.496 225 I N 3.626 124.268 120.570 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 -1.133 60.110 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 8.543 127.094 118.700 -0.247 0.000 2.469 226 N HA 0.296 5.036 4.740 0.000 0.000 0.239 226 N C -1.997 173.518 175.510 0.008 0.000 1.053 226 N CA -2.065 50.727 53.050 -0.430 0.000 0.937 226 N CB 1.423 39.291 38.487 -1.033 0.000 1.163 226 N HN 0.208 nan 8.380 nan 0.000 0.509 227 P HA -0.017 nan 4.420 nan 0.000 0.222 227 P C 0.069 177.479 177.300 0.183 0.000 1.147 227 P CA 0.915 64.181 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 38.054 38.487 0.067 0.000 0.989 228 N HN 0.159 nan 8.380 nan 0.000 0.478 229 F N 1.657 121.552 119.950 -0.092 0.000 2.607 229 F HA -0.040 4.487 4.527 0.000 0.000 0.374 229 F C 1.690 177.451 175.800 -0.066 0.000 1.104 229 F CA -0.726 57.215 58.000 -0.097 0.000 1.296 229 F CB 0.606 39.575 39.000 -0.052 0.000 1.085 229 F HN -0.127 nan 8.300 nan 0.000 0.584 230 I N 3.940 123.966 120.570 -0.905 0.000 2.290 230 I HA -0.311 3.859 4.170 0.000 0.000 0.253 230 I C 0.826 176.613 176.117 -0.551 0.000 1.112 230 I CA 1.599 62.490 61.300 -0.683 0.000 1.377 230 I CB -0.946 36.702 38.000 -0.588 0.000 1.060 230 I HN 0.709 nan 8.210 nan 0.000 0.428 231 N N -0.368 117.886 118.700 -0.743 0.000 2.804 231 N HA 0.237 4.977 4.740 0.000 0.000 0.251 231 N C -2.070 173.480 175.510 0.068 0.000 1.250 231 N CA -1.279 51.639 53.050 -0.220 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 0.920 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 -1.259 114.492 115.700 0.085 0.000 2.481 233 S HA -0.084 4.386 4.470 0.000 0.000 0.231 233 S C 1.674 176.321 174.600 0.078 0.000 0.996 233 S CA 1.408 59.648 58.200 0.067 0.000 0.942 233 S CB -1.743 61.479 63.200 0.036 0.000 0.768 233 S HN 0.317 nan 8.310 nan 0.000 0.520 234 T N -0.369 114.249 114.554 0.108 0.000 3.107 234 T HA 0.335 4.685 4.350 0.000 0.000 0.249 234 T C 1.551 176.302 174.700 0.085 0.000 1.096 234 T CA -0.126 62.023 62.100 0.083 0.000 1.012 234 T CB -0.631 68.276 68.868 0.065 0.000 0.977 234 T HN 0.354 nan 8.240 nan 0.000 0.527 235 L N 1.069 122.369 121.223 0.130 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 0.105 0.000 1.087 235 L CA 1.604 56.517 54.840 0.122 0.000 0.757 235 L CB -0.841 41.345 42.059 0.212 0.000 0.896 235 L HN 0.373 nan 8.230 nan 0.000 0.434 236 N N -0.473 118.294 118.700 0.111 0.000 2.512 236 N HA -0.130 4.610 4.740 0.000 0.000 0.183 236 N C 0.865 176.417 175.510 0.070 0.000 1.073 236 N CA 0.448 53.558 53.050 0.100 0.000 0.911 236 N CB 0.084 38.626 38.487 0.091 0.000 0.964 236 N HN 0.291 nan 8.380 nan 0.000 0.447 237 D N 0.037 120.470 120.400 0.056 0.000 2.355 237 D HA 0.002 4.642 4.640 0.000 0.000 0.218 237 D C -0.011 176.323 176.300 0.058 0.000 1.004 237 D CA 0.245 54.275 54.000 0.050 0.000 0.880 237 D CB 0.147 40.967 40.800 0.033 0.000 0.911 237 D HN -0.017 nan 8.370 nan 0.000 0.528 238 V N 2.226 122.168 119.914 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 0.530 32.355 31.823 0.004 0.000 0.947 238 V HN 0.133 nan 8.190 nan 0.000 0.479 239 S N 3.851 119.618 115.700 0.111 0.000 2.687 239 S HA 0.970 5.440 4.470 0.000 0.000 0.283 239 S C 0.082 174.793 174.600 0.184 0.000 1.170 239 S CA -0.045 58.232 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 -0.002 108.857 108.800 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 0.358 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 -0.244 62.806 63.100 -0.083 0.000 0.793 241 P CB 0.476 32.106 31.700 -0.117 0.000 0.984 242 S N 0.293 115.965 115.700 -0.046 0.000 2.586 242 S HA 0.280 4.750 4.470 0.000 0.000 0.274 242 S C 0.425 174.997 174.600 -0.047 0.000 1.281 242 S CA -0.443 57.735 58.200 -0.035 0.000 1.035 242 S CB 0.307 63.496 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 0.553 53.575 53.050 -0.045 0.000 0.711 243 N CB -1.670 36.795 38.487 -0.036 0.000 1.065 243 N HN 0.771 nan 8.380 nan 0.000 0.556 244 I N 0.326 120.841 120.570 -0.091 0.000 2.392 244 I HA 0.180 4.350 4.170 0.000 0.000 0.295 244 I C 0.706 176.744 176.117 -0.133 0.000 0.985 244 I CA -0.605 60.617 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 6.328 121.938 115.700 -0.150 0.000 2.673 245 S HA -0.045 4.425 4.470 0.000 0.000 0.308 245 S C -0.177 174.289 174.600 -0.223 0.000 1.246 245 S CA 0.206 58.306 58.200 -0.166 0.000 1.077 245 S CB -0.102 62.983 63.200 -0.191 0.000 0.814 245 S HN 0.532 nan 8.310 nan 0.000 0.503 246 K N 4.775 125.067 120.400 -0.180 0.000 2.358 246 K HA 0.589 4.909 4.320 0.000 0.000 0.260 246 K C -1.516 174.948 176.600 -0.226 0.000 0.956 246 K CA -0.745 55.414 56.287 -0.212 0.000 0.834 246 K CB 1.166 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 5.176 124.844 119.914 -0.410 0.000 2.604 247 V HA 0.437 4.557 4.120 0.000 0.000 0.305 247 V C -0.807 175.162 176.094 -0.208 0.000 1.043 247 V CA -0.836 61.264 62.300 -0.333 0.000 0.888 247 V CB 1.393 32.728 31.823 -0.813 0.000 0.995 247 V HN 0.628 nan 8.190 nan 0.000 0.429 248 F N 3.101 123.118 119.950 0.112 0.000 2.404 248 F HA 0.326 4.853 4.527 -0.000 0.000 0.358 248 F C 0.222 176.261 175.800 0.399 0.000 1.120 248 F CA -0.063 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 5.823 127.381 121.300 0.428 0.000 2.150 249 W HA 0.351 5.011 4.660 -0.000 0.000 0.341 249 W C -0.421 176.343 176.519 0.409 0.000 1.276 249 W CA 0.153 57.767 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 0.590 119.216 119.070 -0.740 0.000 3.016 250 H HA 0.387 4.943 4.556 0.000 0.000 0.362 250 H C -1.029 173.294 175.328 -1.674 0.000 1.233 250 H CA -1.269 54.188 56.048 -0.984 0.000 1.124 250 H CB 0.676 30.254 29.762 -0.306 0.000 1.850 250 H HN 0.482 nan 8.280 nan 0.000 0.549 251 E N 0.813 120.391 120.200 -1.038 0.000 2.568 251 E HA -0.098 4.252 4.350 0.000 0.000 0.262 251 E C -0.316 176.176 176.600 -0.180 0.000 0.961 251 E CA 0.858 56.974 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 -0.323 175.176 175.510 -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 37.550 38.487 0.035 0.000 1.043 252 N HN 0.491 nan 8.380 nan 0.000 0.553 253 H N 1.145 120.051 119.070 -0.273 0.000 3.001 253 H HA 0.041 4.597 4.556 -0.000 0.000 0.334 253 H C 1.530 176.862 175.328 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 0.383 nan 8.280 nan 0.000 0.593 254 S N 2.909 118.603 115.700 -0.010 0.000 2.419 254 S HA -0.165 4.305 4.470 0.000 0.000 0.235 254 S C 1.126 175.908 174.600 0.304 0.000 1.019 254 S CA 1.603 59.887 58.200 0.140 0.000 0.982 254 S CB 0.045 63.282 63.200 0.063 0.000 0.789 254 S HN 0.750 nan 8.310 nan 0.000 0.490 255 E N 0.363 120.919 120.200 0.593 0.000 2.501 255 E HA 0.288 4.638 4.350 0.000 0.000 0.200 255 E C 1.156 178.082 176.600 0.542 0.000 1.016 255 E CA 0.081 56.782 56.400 0.502 0.000 0.921 255 E CB 0.422 30.399 29.700 0.462 0.000 1.034 255 E HN 0.626 nan 8.360 nan 0.000 0.468 256 G N 0.353 109.363 108.800 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 -0.095 0.000 1.184 256 G CA -0.177 44.856 45.100 -0.113 0.000 0.806 256 G HN 0.089 nan 8.290 nan 0.000 0.536 257 N N -0.013 118.720 118.700 0.054 0.000 2.197 257 N HA 0.095 4.835 4.740 0.000 0.000 0.228 257 N C 0.254 175.809 175.510 0.076 0.000 1.212 257 N CA -0.529 52.539 53.050 0.029 0.000 0.883 257 N CB 0.562 39.078 38.487 0.049 0.000 1.107 257 N HN 0.076 nan 8.380 nan 0.000 0.519 271 N N 5.239 123.659 118.700 -0.466 0.000 2.527 271 N HA 0.160 4.900 4.740 0.000 0.000 0.236 271 N C 0.590 175.646 175.510 -0.756 0.000 0.999 271 N CA -0.039 52.759 53.050 -0.420 0.000 0.935 271 N CB 1.251 39.683 38.487 -0.093 0.000 1.132 271 N HN 0.890 nan 8.380 nan 0.000 0.511 272 Q N 1.229 120.544 119.800 -0.808 0.000 2.364 272 Q HA -0.099 4.241 4.340 0.000 0.000 0.209 272 Q C -0.615 175.343 176.000 -0.071 0.000 0.977 272 Q CA 1.183 56.699 55.803 -0.479 0.000 0.885 272 Q CB 0.160 28.844 28.738 -0.090 0.000 0.941 272 Q HN 0.377 nan 8.270 nan 0.000 0.464 273 D N -0.242 120.140 120.400 -0.030 0.000 2.363 273 D HA 0.068 4.708 4.640 0.000 0.000 0.214 273 D C 0.796 177.166 176.300 0.118 0.000 1.093 273 D CA -0.242 53.801 54.000 0.072 0.000 0.837 273 D CB -0.151 40.701 40.800 0.087 0.000 0.948 273 D HN 0.164 nan 8.370 nan 0.000 0.507 274 F N 1.745 121.686 119.950 -0.015 0.000 2.126 274 F HA -0.161 4.366 4.527 0.000 0.000 0.299 274 F C 0.968 176.846 175.800 0.130 0.000 1.096 274 F CA 1.157 59.184 58.000 0.044 0.000 1.255 274 F CB 0.264 39.278 39.000 0.023 0.000 0.997 274 F HN -0.185 nan 8.300 nan 0.000 0.479 278 A N 5.349 127.602 122.820 -0.946 0.000 1.896 278 A HA -0.090 4.230 4.320 0.000 0.000 0.220 278 A C -1.050 176.055 177.584 -0.798 0.000 1.206 278 A CA 2.463 53.957 52.037 -0.906 0.000 0.647 278 A CB -1.869 16.532 19.000 -0.998 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 0.257 177.310 177.300 -0.413 0.000 1.151 279 P CA 0.903 63.550 63.100 -0.756 0.000 0.770 279 P CB -0.191 31.026 31.700 -0.805 0.000 0.786 280 N N -0.637 117.789 118.700 -0.456 0.000 2.370 280 N HA 0.172 4.912 4.740 0.000 0.000 0.198 280 N C 0.964 176.065 175.510 -0.681 0.000 1.156 280 N CA 0.423 53.256 53.050 -0.361 0.000 0.839 280 N CB 0.266 38.510 38.487 -0.406 0.000 0.989 280 N HN 0.152 nan 8.380 nan 0.000 0.468 281 G N -0.436 107.793 108.800 -0.952 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 -1.710 172.435 174.900 -1.259 0.000 1.292 281 G CA -0.638 43.471 45.100 -1.652 0.000 0.811 281 G HN 0.151 nan 8.290 nan 0.000 0.482 282 E N -1.858 117.460 120.200 -1.470 0.000 2.421 282 E HA 0.290 4.640 4.350 0.000 0.000 0.278 282 E C -1.627 174.588 176.600 -0.642 0.000 1.141 282 E CA -0.985 54.972 56.400 -0.738 0.000 0.880 282 E CB 0.821 30.349 29.700 -0.287 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 0.176 4.346 4.170 0.000 0.000 0.293 283 I C -1.426 174.624 176.117 -0.113 0.000 1.078 283 I CA -1.865 59.374 61.300 -0.102 0.000 1.292 283 I CB 0.839 38.859 38.000 0.032 0.000 1.423 283 I HN 0.453 nan 8.210 nan 0.000 0.493 284 P HA -0.076 nan 4.420 nan 0.000 0.219 284 P C -0.459 176.803 177.300 -0.063 0.000 1.150 284 P CA 1.278 64.311 63.100 -0.112 0.000 0.814 284 P CB 0.068 31.687 31.700 -0.135 0.000 0.787 285 N N -2.724 115.950 118.700 -0.043 0.000 3.395 285 N HA 0.112 4.852 4.740 0.000 0.000 0.293 285 N C -0.740 174.765 175.510 -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 -0.890 117.810 118.700 -0.001 0.000 2.338 286 N HA 0.233 4.973 4.740 0.000 0.000 0.251 286 N C -1.005 174.510 175.510 0.008 0.000 1.199 286 N CA -0.306 52.748 53.050 0.007 0.000 0.879 286 N CB -0.336 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 0.014 0.000 1.255 287 N CA -0.058 52.998 53.050 0.009 0.000 0.933 287 N CB 1.176 39.666 38.487 0.005 0.000 1.143 287 N HN 0.122 nan 8.380 nan 0.000 0.453 288 L N 1.091 122.326 121.223 0.020 0.000 2.453 288 L HA 0.053 4.393 4.340 0.000 0.000 0.272 288 L C 0.766 177.655 176.870 0.030 0.000 1.182 288 L CA -0.432 54.423 54.840 0.026 0.000 0.858 288 L CB 0.268 42.346 42.059 0.032 0.000 1.120 288 L HN 0.294 nan 8.230 nan 0.000 0.474 289 L N 4.748 125.993 121.223 0.036 0.000 2.648 289 L HA 0.136 4.476 4.340 0.000 0.000 0.238 289 L C 0.646 177.550 176.870 0.057 0.000 1.316 289 L CA 0.311 55.184 54.840 0.056 0.000 1.241 289 L CB -0.879 41.221 42.059 0.069 0.000 1.499 289 L HN 0.694 nan 8.230 nan 0.000 0.411 290 N N -1.359 117.366 118.700 0.042 0.000 2.200 290 N HA 0.084 4.824 4.740 0.000 0.000 0.224 290 N C -0.184 175.335 175.510 0.016 0.000 1.179 290 N CA -0.380 52.690 53.050 0.032 0.000 0.877 290 N CB -0.110 38.397 38.487 0.033 0.000 1.072 290 N HN 0.407 nan 8.380 nan 0.000 0.519 291 N N -0.122 118.588 118.700 0.016 0.000 2.813 291 N HA 0.293 5.033 4.740 0.000 0.000 0.320 291 N C -0.070 175.434 175.510 -0.010 0.000 1.315 291 N CA -0.767 52.285 53.050 0.003 0.000 0.871 291 N CB -0.067 38.426 38.487 0.011 0.000 1.241 291 N HN -0.188 nan 8.380 nan 0.000 0.602 292 N N -1.512 117.180 118.700 -0.013 0.000 2.412 292 N HA 0.037 4.777 4.740 0.000 0.000 0.184 292 N C -0.148 175.385 175.510 0.040 0.000 1.101 292 N CA 0.080 53.111 53.050 -0.031 0.000 0.881 292 N CB -0.005 38.456 38.487 -0.044 0.000 0.969 292 N HN 0.647 nan 8.380 nan 0.000 0.459 293 S N -0.030 115.714 115.700 0.074 0.000 2.738 293 S HA 0.386 4.856 4.470 0.000 0.000 0.284 293 S C 0.555 175.260 174.600 0.175 0.000 1.146 293 S CA -0.788 57.484 58.200 0.120 0.000 0.997 293 S CB 0.878 64.107 63.200 0.049 0.000 1.081 293 S HN 0.096 nan 8.310 nan 0.000 0.553 294 L N -1.265 120.006 121.223 0.080 0.000 2.741 294 L HA 0.538 4.878 4.340 0.000 0.000 0.237 294 L C 0.260 177.128 176.870 -0.003 0.000 1.178 294 L CA -0.284 54.570 54.840 0.024 0.000 0.973 294 L CB -1.858 40.030 42.059 -0.285 0.000 1.255 294 L HN 0.873 nan 8.230 nan 0.000 0.498 295 N N -1.158 117.544 118.700 0.004 0.000 2.747 295 N HA -0.143 4.597 4.740 0.000 0.000 0.249 295 N C -0.637 174.840 175.510 -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 37.678 38.487 0.004 0.000 1.054 295 N HN 0.282 nan 8.380 nan 0.000 0.555 296 V N 1.536 121.402 119.914 -0.080 0.000 2.487 296 V HA 0.411 4.531 4.120 0.000 0.000 0.298 296 V C 0.617 176.665 176.094 -0.077 0.000 1.028 296 V CA -0.672 61.566 62.300 -0.104 0.000 0.860 296 V CB 1.842 33.566 31.823 -0.164 0.000 0.991 296 V HN 0.114 nan 8.190 nan 0.000 0.427 297 I N 4.838 125.368 120.570 -0.067 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 -0.054 0.000 1.175 297 I CA 0.256 61.525 61.300 -0.052 0.000 1.429 297 I CB 0.335 38.307 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 -0.041 0.000 2.315 298 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 298 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 298 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481