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_N DATA FIRST_RESID 33 DATA SEQUENCE NSPKDNTWIQ AASLTWLXDX SSLLYQLIST RIPSFASPNG LHXREQTIDS DATA SEQUENCE NTGQIQIDNE HRLLRWDRRP PNDIFLNGFI PRVTNQNLSP VEDTHLLNYL DATA SEQUENCE RTNSPSIFVS TTRARYNNLG LEITPWTPHS ANNNIIYRYE IFAPGGIDIN DATA SEQUENCE ASFSRNHNPF PNEDQITFPG GIRPEFIRST YEYHNGEIVR IWINPNFINP DATA SEQUENCE STLNDVSGPS NISKVFWHEN HSEGNNXDSX XXXXXXXYNQ DFDXFAPNGE DATA SEQUENCE IPNNNLLNNN SLNVIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 33 N HA 0.000 nan 4.740 nan 0.000 0.220 33 N C 0.000 175.263 175.510 -0.412 0.000 1.280 33 N CA 0.000 52.986 53.050 -0.106 0.000 0.885 33 N CB 0.000 38.439 38.487 -0.080 0.000 1.341 34 S N 0.692 116.083 115.700 -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 -0.368 57.323 58.200 -0.847 0.000 1.047 34 S CB -0.046 62.924 63.200 -0.382 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 0.339 177.475 177.300 -0.274 0.000 1.238 35 P CA -0.679 62.101 63.100 -0.533 0.000 0.794 35 P CB 0.622 31.909 31.700 -0.690 0.000 0.955 36 K N 1.031 121.321 120.400 -0.184 0.000 2.057 36 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 36 K C 0.561 177.134 176.600 -0.044 0.000 1.050 36 K CA 1.608 57.833 56.287 -0.102 0.000 0.935 36 K CB -0.510 31.940 32.500 -0.084 0.000 0.715 36 K HN 0.688 nan 8.250 nan 0.000 0.439 37 D N -1.036 119.358 120.400 -0.011 0.000 2.585 37 D HA 0.041 4.681 4.640 -0.000 0.000 0.254 37 D C 0.125 176.523 176.300 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 0.035 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 0.163 0.000 2.313 38 N HA -0.012 4.728 4.740 -0.000 0.000 0.207 38 N C 0.466 176.049 175.510 0.121 0.000 1.141 38 N CA -0.064 53.104 53.050 0.197 0.000 0.830 38 N CB -0.394 38.126 38.487 0.055 0.000 1.008 38 N HN 0.366 nan 8.380 nan 0.000 0.481 39 T N 0.464 115.118 114.554 0.166 0.000 2.737 39 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 39 T C 1.383 176.146 174.700 0.106 0.000 1.040 39 T CA 1.679 63.836 62.100 0.095 0.000 1.142 39 T CB -0.378 68.535 68.868 0.075 0.000 0.861 39 T HN 0.659 nan 8.240 nan 0.000 0.456 40 W N 2.998 124.262 121.300 -0.060 0.000 2.364 40 W HA 0.002 4.662 4.660 -0.000 0.000 0.281 40 W C 1.321 177.811 176.519 -0.049 0.000 1.219 40 W CA 0.722 58.023 57.345 -0.073 0.000 1.220 40 W CB -1.072 28.343 29.460 -0.074 0.000 1.127 40 W HN 0.432 nan 8.180 nan 0.000 0.556 41 I N -1.481 118.729 120.570 -0.601 0.000 3.936 41 I HA 0.273 4.443 4.170 -0.000 0.000 0.330 41 I C 1.732 177.684 176.117 -0.275 0.000 1.509 41 I CA -0.317 60.647 61.300 -0.560 0.000 1.126 41 I CB -0.282 37.173 38.000 -0.908 0.000 1.115 41 I HN -0.104 nan 8.210 nan 0.000 0.424 42 Q N 1.732 121.436 119.800 -0.160 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 57.150 55.803 -0.092 0.000 0.888 42 Q CB 0.184 28.888 28.738 -0.057 0.000 0.951 42 Q HN 0.782 nan 8.270 nan 0.000 0.469 43 A N 0.526 123.289 122.820 -0.095 0.000 2.208 43 A HA 0.308 4.628 4.320 -0.000 0.000 0.209 43 A C 0.962 178.584 177.584 0.064 0.000 1.161 43 A CA 0.321 52.300 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 0.311 nan 8.150 nan 0.000 0.477 44 A N 0.064 122.870 122.820 -0.024 0.000 2.598 44 A HA 0.211 4.531 4.320 -0.000 0.000 0.239 44 A C 1.446 178.987 177.584 -0.072 0.000 1.032 44 A CA 0.842 52.824 52.037 -0.091 0.000 0.760 44 A CB 0.009 18.874 19.000 -0.225 0.000 0.946 44 A HN 0.449 nan 8.150 nan 0.000 0.512 45 S N 1.702 117.349 115.700 -0.089 0.000 2.388 45 S HA 0.076 4.546 4.470 -0.000 0.000 0.223 45 S C 0.864 175.372 174.600 -0.152 0.000 1.034 45 S CA 0.392 58.545 58.200 -0.078 0.000 0.963 45 S CB -0.335 62.835 63.200 -0.051 0.000 0.827 45 S HN 0.608 nan 8.310 nan 0.000 0.481 46 L N 3.502 124.547 121.223 -0.296 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 -0.099 54.384 54.840 -0.595 0.000 1.162 46 L CB -0.055 41.479 42.059 -0.875 0.000 1.375 46 L HN 0.431 nan 8.230 nan 0.000 0.420 47 T N -2.615 111.712 114.554 -0.377 0.000 2.849 47 T HA -0.206 4.144 4.350 -0.000 0.000 0.270 47 T C 1.559 176.160 174.700 -0.165 0.000 1.066 47 T CA 0.820 62.794 62.100 -0.211 0.000 1.130 47 T CB -0.254 68.584 68.868 -0.049 0.000 0.864 47 T HN 0.748 nan 8.240 nan 0.000 0.481 48 W N 1.269 122.551 121.300 -0.031 0.000 2.468 48 W HA 0.292 4.952 4.660 -0.000 0.000 0.262 48 W C 0.733 177.229 176.519 -0.039 0.000 1.241 48 W CA -0.630 56.698 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 0.244 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 0.219 0.000 1.029 54 S CA 1.604 59.924 58.200 0.199 0.000 0.988 54 S CB -0.486 62.777 63.200 0.105 0.000 0.838 54 S HN 0.516 nan 8.310 nan 0.000 0.462 55 L N 1.704 123.033 121.223 0.176 0.000 2.046 55 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 55 L C 2.019 178.998 176.870 0.182 0.000 1.077 55 L CA 1.540 56.470 54.840 0.150 0.000 0.747 55 L CB -0.848 41.281 42.059 0.117 0.000 0.896 55 L HN 0.296 nan 8.230 nan 0.000 0.432 56 L N -1.312 120.053 121.223 0.236 0.000 2.046 56 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 56 L C 2.430 179.513 176.870 0.355 0.000 1.077 56 L CA 1.956 56.955 54.840 0.265 0.000 0.747 56 L CB -1.031 41.166 42.059 0.230 0.000 0.896 56 L HN 0.468 nan 8.230 nan 0.000 0.432 57 Y N -0.312 120.190 120.300 0.337 0.000 2.224 57 Y HA -0.268 4.282 4.550 -0.000 0.000 0.289 57 Y C 2.504 178.433 175.900 0.048 0.000 1.146 57 Y CA 1.937 60.118 58.100 0.134 0.000 1.182 57 Y CB -0.041 38.353 38.460 -0.109 0.000 0.983 57 Y HN 0.335 nan 8.280 nan 0.000 0.524 58 Q N -0.431 119.449 119.800 0.134 0.000 2.016 58 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 58 Q C 2.320 178.300 176.000 -0.033 0.000 0.978 58 Q CA 1.268 57.090 55.803 0.033 0.000 0.833 58 Q CB -0.853 27.936 28.738 0.085 0.000 0.895 58 Q HN 0.447 nan 8.270 nan 0.000 0.427 59 L N 0.942 122.181 121.223 0.026 0.000 2.051 59 L HA -0.194 4.146 4.340 -0.000 0.000 0.214 59 L C 2.200 179.064 176.870 -0.010 0.000 1.076 59 L CA 1.607 56.461 54.840 0.023 0.000 0.758 59 L CB -0.741 41.359 42.059 0.068 0.000 0.890 59 L HN 0.178 nan 8.230 nan 0.000 0.433 60 I N -2.170 118.392 120.570 -0.013 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 -0.161 0.000 1.094 60 I CA 0.995 62.283 61.300 -0.021 0.000 1.393 60 I CB -0.355 37.687 38.000 0.070 0.000 1.078 60 I HN 0.099 nan 8.210 nan 0.000 0.417 61 S N 0.335 115.835 115.700 -0.334 0.000 2.400 61 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 61 S C 2.081 176.559 174.600 -0.204 0.000 1.025 61 S CA 2.051 60.029 58.200 -0.370 0.000 0.993 61 S CB -0.485 62.371 63.200 -0.574 0.000 0.808 61 S HN 0.652 nan 8.310 nan 0.000 0.478 62 T N -0.404 114.060 114.554 -0.151 0.000 3.072 62 T HA 0.069 4.419 4.350 -0.000 0.000 0.266 62 T C 1.342 175.972 174.700 -0.118 0.000 1.127 62 T CA 0.541 62.578 62.100 -0.106 0.000 1.107 62 T CB -0.095 68.733 68.868 -0.067 0.000 0.910 62 T HN 0.088 nan 8.240 nan 0.000 0.513 63 R N 0.688 121.091 120.500 -0.161 0.000 2.466 63 R HA 0.443 4.783 4.340 -0.000 0.000 0.279 63 R C -0.171 176.019 176.300 -0.184 0.000 0.976 63 R CA -0.102 55.863 56.100 -0.225 0.000 1.081 63 R CB -0.055 29.975 30.300 -0.449 0.000 1.215 63 R HN 0.520 nan 8.270 nan 0.000 0.546 64 I N 2.499 122.984 120.570 -0.142 0.000 2.420 64 I HA 0.276 4.446 4.170 -0.000 0.000 0.282 64 I C -2.267 173.727 176.117 -0.206 0.000 1.019 64 I CA -2.243 58.985 61.300 -0.119 0.000 1.130 64 I CB 1.866 39.836 38.000 -0.051 0.000 1.262 64 I HN -0.327 nan 8.210 nan 0.000 0.454 65 P HA 0.107 nan 4.420 nan 0.000 0.266 65 P C 0.736 177.686 177.300 -0.584 0.000 1.195 65 P CA 0.105 62.870 63.100 -0.559 0.000 0.768 65 P CB 0.736 31.704 31.700 -1.220 0.000 0.838 66 S N 1.736 117.242 115.700 -0.323 0.000 2.420 66 S HA -0.189 4.281 4.470 -0.000 0.000 0.237 66 S C 1.398 175.891 174.600 -0.180 0.000 1.023 66 S CA 1.540 59.635 58.200 -0.175 0.000 0.991 66 S CB -0.966 62.212 63.200 -0.037 0.000 0.792 66 S HN 0.670 nan 8.310 nan 0.000 0.488 67 F N 1.152 121.019 119.950 -0.138 0.000 2.407 67 F HA 0.379 4.906 4.527 -0.000 0.000 0.299 67 F C 2.137 177.660 175.800 -0.461 0.000 1.097 67 F CA 0.182 58.032 58.000 -0.250 0.000 1.422 67 F CB -0.827 38.027 39.000 -0.244 0.000 1.067 67 F HN 0.133 nan 8.300 nan 0.000 0.539 68 A N -0.512 121.875 122.820 -0.722 0.000 1.898 68 A HA 0.089 4.409 4.320 -0.000 0.000 0.214 68 A C 1.530 179.109 177.584 -0.008 0.000 1.183 68 A CA 1.115 52.945 52.037 -0.345 0.000 0.622 68 A CB -0.678 18.196 19.000 -0.210 0.000 0.824 68 A HN 0.294 nan 8.150 nan 0.000 0.444 69 S N -0.374 115.257 115.700 -0.115 0.000 2.130 69 S HA 0.459 4.929 4.470 -0.000 0.000 0.165 69 S C -2.098 172.424 174.600 -0.131 0.000 1.677 69 S CA -1.356 56.756 58.200 -0.146 0.000 1.227 69 S CB 0.563 63.611 63.200 -0.255 0.000 1.115 69 S HN 0.108 nan 8.310 nan 0.000 0.452 70 P HA -0.080 nan 4.420 nan 0.000 0.215 70 P C 0.312 177.579 177.300 -0.056 0.000 1.157 70 P CA 1.482 64.548 63.100 -0.057 0.000 0.874 70 P CB 0.018 31.700 31.700 -0.029 0.000 0.790 71 N N -1.459 117.203 118.700 -0.064 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 0.500 53.518 53.050 -0.053 0.000 0.845 71 N CB 0.262 38.726 38.487 -0.037 0.000 0.980 71 N HN 0.141 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 -0.582 174.230 174.900 -0.147 0.000 1.370 72 G CA -0.941 44.105 45.100 -0.090 0.000 0.856 72 G HN 0.122 nan 8.290 nan 0.000 0.538 73 L N 1.477 122.622 121.223 -0.129 0.000 2.453 73 L HA 0.300 4.640 4.340 -0.000 0.000 0.272 73 L C 1.316 178.123 176.870 -0.105 0.000 1.182 73 L CA -0.474 54.260 54.840 -0.177 0.000 0.858 73 L CB 0.691 42.670 42.059 -0.134 0.000 1.120 73 L HN 0.766 nan 8.230 nan 0.000 0.474 77 E N 1.589 121.857 120.200 0.115 0.000 2.212 77 E HA 0.250 4.600 4.350 -0.000 0.000 0.270 77 E C -0.730 175.971 176.600 0.168 0.000 0.956 77 E CA -0.691 55.765 56.400 0.093 0.000 0.825 77 E CB 1.582 31.331 29.700 0.082 0.000 1.167 77 E HN 0.447 nan 8.360 nan 0.000 0.400 78 Q N -0.172 119.660 119.800 0.052 0.000 2.468 78 Q HA -0.220 4.120 4.340 -0.000 0.000 0.289 78 Q C 0.612 176.416 176.000 -0.327 0.000 1.299 78 Q CA 0.829 56.602 55.803 -0.050 0.000 0.838 78 Q CB -2.101 26.660 28.738 0.039 0.000 1.195 78 Q HN 0.778 nan 8.270 nan 0.000 0.456 79 T N -3.307 111.141 114.554 -0.177 0.000 3.067 79 T HA 0.318 4.668 4.350 -0.000 0.000 0.257 79 T C 0.612 175.229 174.700 -0.138 0.000 1.105 79 T CA 0.334 62.323 62.100 -0.185 0.000 1.104 79 T CB 0.371 69.254 68.868 0.025 0.000 0.925 79 T HN 0.294 nan 8.240 nan 0.000 0.498 80 I N 1.588 122.095 120.570 -0.105 0.000 2.603 80 I HA 0.414 4.584 4.170 -0.000 0.000 0.300 80 I C -0.767 175.309 176.117 -0.068 0.000 1.017 80 I CA -1.017 60.244 61.300 -0.066 0.000 1.098 80 I CB 2.021 40.001 38.000 -0.035 0.000 1.279 80 I HN -0.047 nan 8.210 nan 0.000 0.437 81 D N 2.838 123.208 120.400 -0.050 0.000 2.316 81 D HA 0.154 4.794 4.640 -0.000 0.000 0.245 81 D C 0.953 177.239 176.300 -0.024 0.000 1.171 81 D CA -0.041 53.936 54.000 -0.038 0.000 0.856 81 D CB 1.262 42.043 40.800 -0.032 0.000 1.090 81 D HN 0.551 nan 8.370 nan 0.000 0.476 82 S N 3.841 119.529 115.700 -0.020 0.000 2.383 82 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 82 S C 1.593 176.186 174.600 -0.010 0.000 1.030 82 S CA 0.563 58.755 58.200 -0.013 0.000 1.002 82 S CB -0.125 63.068 63.200 -0.010 0.000 0.829 82 S HN 0.540 nan 8.310 nan 0.000 0.467 83 N N 1.714 120.408 118.700 -0.010 0.000 2.084 83 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 83 N C 2.056 177.560 175.510 -0.009 0.000 1.030 83 N CA 2.152 55.197 53.050 -0.008 0.000 0.849 83 N CB -0.596 37.887 38.487 -0.007 0.000 1.012 83 N HN 0.782 nan 8.380 nan 0.000 0.423 84 T N -3.849 110.698 114.554 -0.012 0.000 3.039 84 T HA 0.305 4.655 4.350 -0.000 0.000 0.250 84 T C 1.506 176.199 174.700 -0.011 0.000 1.052 84 T CA 0.936 63.028 62.100 -0.012 0.000 1.125 84 T CB 0.444 69.302 68.868 -0.015 0.000 0.908 84 T HN 0.288 nan 8.240 nan 0.000 0.473 85 G N 1.150 109.943 108.800 -0.012 0.000 2.175 85 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 85 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 85 G C -0.070 174.826 174.900 -0.006 0.000 0.982 85 G CA 0.011 45.106 45.100 -0.008 0.000 0.641 85 G HN 0.669 nan 8.290 nan 0.000 0.527 86 Q N 0.199 119.991 119.800 -0.012 0.000 2.260 86 Q HA 0.524 4.864 4.340 -0.000 0.000 0.242 86 Q C 0.616 176.608 176.000 -0.013 0.000 0.932 86 Q CA -0.987 54.808 55.803 -0.013 0.000 0.891 86 Q CB 1.263 29.986 28.738 -0.025 0.000 1.222 86 Q HN 0.241 nan 8.270 nan 0.000 0.453 87 I N 2.169 122.742 120.570 0.004 0.000 2.752 87 I HA -0.130 4.040 4.170 -0.000 0.000 0.289 87 I C 0.540 176.658 176.117 0.000 0.000 1.197 87 I CA 0.417 61.731 61.300 0.024 0.000 1.432 87 I CB -0.505 37.560 38.000 0.108 0.000 1.359 87 I HN 0.593 nan 8.210 nan 0.000 0.571 88 Q N 6.584 126.365 119.800 -0.030 0.000 2.281 88 Q HA 0.303 4.643 4.340 -0.000 0.000 0.267 88 Q C -0.735 175.281 176.000 0.028 0.000 1.053 88 Q CA 0.494 56.258 55.803 -0.064 0.000 0.905 88 Q CB 0.162 28.751 28.738 -0.248 0.000 1.195 88 Q HN 0.507 nan 8.270 nan 0.000 0.398 89 I N 5.273 125.809 120.570 -0.057 0.000 2.412 89 I HA 0.319 4.489 4.170 -0.000 0.000 0.279 89 I C -0.896 175.155 176.117 -0.110 0.000 1.063 89 I CA -0.622 60.504 61.300 -0.291 0.000 1.193 89 I CB 0.382 38.075 38.000 -0.512 0.000 1.370 89 I HN 0.649 nan 8.210 nan 0.000 0.479 90 D N 2.475 122.980 120.400 0.176 0.000 2.583 90 D HA 0.235 4.875 4.640 -0.000 0.000 0.248 90 D C 0.309 176.779 176.300 0.284 0.000 1.209 90 D CA -0.794 53.316 54.000 0.182 0.000 0.848 90 D CB 0.547 41.437 40.800 0.150 0.000 1.431 90 D HN -0.063 nan 8.370 nan 0.000 0.436 91 N N 0.196 118.942 118.700 0.078 0.000 2.132 91 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 91 N C 1.018 176.542 175.510 0.023 0.000 1.015 91 N CA 1.347 54.350 53.050 -0.078 0.000 0.864 91 N CB -0.186 37.892 38.487 -0.681 0.000 1.006 91 N HN 0.551 nan 8.380 nan 0.000 0.430 92 E N -0.611 119.587 120.200 -0.003 0.000 2.153 92 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 92 E C 0.895 177.361 176.600 -0.224 0.000 0.988 92 E CA 1.109 57.441 56.400 -0.114 0.000 0.811 92 E CB -0.146 29.434 29.700 -0.200 0.000 0.746 92 E HN 0.619 nan 8.360 nan 0.000 0.466 93 H N -1.303 117.879 119.070 0.187 0.000 2.594 93 H HA 0.245 4.801 4.556 -0.000 0.000 0.279 93 H C 0.027 175.452 175.328 0.163 0.000 1.042 93 H CA -0.313 55.860 56.048 0.209 0.000 1.177 93 H CB 0.384 30.298 29.762 0.252 0.000 1.524 93 H HN -0.156 nan 8.280 nan 0.000 0.537 94 R N 1.826 122.428 120.500 0.170 0.000 2.296 94 R HA 0.222 4.562 4.340 -0.000 0.000 0.323 94 R C -0.992 175.208 176.300 -0.165 0.000 1.067 94 R CA -0.081 55.885 56.100 -0.223 0.000 0.946 94 R CB 0.056 30.382 30.300 0.045 0.000 0.991 94 R HN 0.195 nan 8.270 nan 0.000 0.448 95 L N 5.559 126.604 121.223 -0.297 0.000 2.330 95 L HA 0.577 4.917 4.340 -0.000 0.000 0.271 95 L C -0.495 176.272 176.870 -0.171 0.000 1.013 95 L CA -1.079 53.682 54.840 -0.130 0.000 0.816 95 L CB 1.653 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 1.712 122.869 121.223 -0.111 0.000 2.371 96 L HA 0.682 5.022 4.340 -0.000 0.000 0.262 96 L C -0.659 176.132 176.870 -0.132 0.000 1.006 96 L CA -0.686 54.060 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 1.123 121.528 120.500 -0.158 0.000 2.515 97 R HA 0.354 4.694 4.340 -0.000 0.000 0.291 97 R C -2.080 174.220 176.300 -0.001 0.000 1.046 97 R CA -0.473 55.558 56.100 -0.114 0.000 0.914 97 R CB 1.297 31.376 30.300 -0.367 0.000 1.191 97 R HN 0.515 nan 8.270 nan 0.000 0.435 98 W N 3.820 125.228 121.300 0.180 0.000 2.322 98 W HA 0.343 5.003 4.660 -0.000 0.000 0.307 98 W C 0.112 176.799 176.519 0.280 0.000 1.220 98 W CA 0.145 57.642 57.345 0.252 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 1.721 122.497 120.400 0.626 0.000 2.837 99 D HA 0.214 4.854 4.640 -0.000 0.000 0.220 99 D C 0.677 177.348 176.300 0.618 0.000 1.236 99 D CA -0.532 53.807 54.000 0.565 0.000 0.838 99 D CB 1.844 42.985 40.800 0.568 0.000 1.647 99 D HN 0.289 nan 8.370 nan 0.000 0.486 100 R N 1.347 122.163 120.500 0.527 0.000 2.275 100 R HA 0.116 4.456 4.340 -0.000 0.000 0.199 100 R C 0.429 176.988 176.300 0.431 0.000 0.989 100 R CA 0.154 56.545 56.100 0.485 0.000 1.016 100 R CB 0.239 30.777 30.300 0.396 0.000 0.918 100 R HN 0.192 nan 8.270 nan 0.000 0.473 101 R N 1.992 122.697 120.500 0.341 0.000 2.438 101 R HA 0.169 4.509 4.340 -0.000 0.000 0.287 101 R C -2.124 174.059 176.300 -0.196 0.000 1.077 101 R CA -1.471 54.687 56.100 0.097 0.000 1.034 101 R CB 0.351 30.700 30.300 0.081 0.000 0.993 101 R HN -0.002 nan 8.270 nan 0.000 0.459 102 P HA 0.180 nan 4.420 nan 0.000 0.278 102 P C -2.244 174.570 177.300 -0.810 0.000 1.266 102 P CA -1.840 60.708 63.100 -0.919 0.000 0.807 102 P CB 0.703 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 -0.327 30.201 31.700 -1.953 0.000 0.787 104 N N -0.725 117.775 118.700 -0.333 0.000 2.364 104 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 104 N C 1.448 176.953 175.510 -0.009 0.000 1.022 104 N CA 1.126 54.247 53.050 0.119 0.000 0.883 104 N CB -0.702 37.854 38.487 0.116 0.000 0.965 104 N HN 0.237 nan 8.380 nan 0.000 0.438 105 D N 0.112 120.389 120.400 -0.205 0.000 2.394 105 D HA 0.037 4.677 4.640 -0.000 0.000 0.237 105 D C 1.910 178.018 176.300 -0.320 0.000 1.028 105 D CA 0.209 54.095 54.000 -0.190 0.000 0.937 105 D CB 0.019 40.714 40.800 -0.175 0.000 1.072 105 D HN -0.138 nan 8.370 nan 0.000 0.457 106 I N 0.955 121.215 120.570 -0.517 0.000 2.163 106 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 106 I C 2.196 177.962 176.117 -0.584 0.000 1.085 106 I CA 0.921 61.781 61.300 -0.734 0.000 1.347 106 I CB -1.332 35.953 38.000 -1.192 0.000 1.044 106 I HN 0.065 nan 8.210 nan 0.000 0.408 107 F N 0.239 119.676 119.950 -0.855 0.000 2.604 107 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 107 F C 2.206 177.532 175.800 -0.790 0.000 1.131 107 F CA 0.438 57.813 58.000 -1.042 0.000 1.457 107 F CB -0.968 36.859 39.000 -1.956 0.000 1.095 107 F HN 0.071 nan 8.300 nan 0.000 0.574 108 L N -0.155 120.889 121.223 -0.298 0.000 2.221 108 L HA 0.125 4.465 4.340 -0.000 0.000 0.202 108 L C 1.705 178.542 176.870 -0.056 0.000 1.074 108 L CA 1.579 56.429 54.840 0.017 0.000 0.795 108 L CB -0.440 41.724 42.059 0.175 0.000 0.960 108 L HN -0.139 nan 8.230 nan 0.000 0.458 109 N N -0.208 118.408 118.700 -0.140 0.000 2.294 109 N HA 0.243 4.983 4.740 -0.000 0.000 0.186 109 N C 0.940 176.334 175.510 -0.193 0.000 1.107 109 N CA 0.848 53.819 53.050 -0.131 0.000 0.884 109 N CB 0.702 39.123 38.487 -0.110 0.000 1.030 109 N HN 0.427 nan 8.380 nan 0.000 0.482 110 G N 1.304 109.903 108.800 -0.334 0.000 2.593 110 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.237 110 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.237 110 G C -1.045 173.517 174.900 -0.564 0.000 1.312 110 G CA -0.595 44.239 45.100 -0.442 0.000 0.896 110 G HN 0.135 nan 8.290 nan 0.000 0.574 111 F N 0.740 120.605 119.950 -0.141 0.000 2.313 111 F HA 0.604 5.131 4.527 -0.000 0.000 0.369 111 F C 1.022 176.772 175.800 -0.084 0.000 1.109 111 F CA -0.629 57.294 58.000 -0.127 0.000 1.132 111 F CB 0.904 39.821 39.000 -0.139 0.000 1.291 111 F HN 0.368 nan 8.300 nan 0.000 0.496 112 I N 5.499 126.119 120.570 0.084 0.000 2.396 112 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 112 I C -2.042 174.108 176.117 0.055 0.000 0.999 112 I CA -2.027 59.297 61.300 0.040 0.000 1.310 112 I CB 1.201 39.212 38.000 0.018 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 0.158 177.469 177.300 0.018 0.000 1.240 113 P CA -0.399 62.702 63.100 0.001 0.000 0.791 113 P CB 0.600 32.254 31.700 -0.076 0.000 0.978 114 R N -0.108 120.406 120.500 0.023 0.000 2.120 114 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 114 R C 0.132 176.448 176.300 0.026 0.000 1.123 114 R CA 0.864 56.983 56.100 0.032 0.000 0.975 114 R CB -0.371 29.954 30.300 0.041 0.000 0.866 114 R HN 0.274 nan 8.270 nan 0.000 0.446 115 V N 1.014 120.932 119.914 0.008 0.000 2.370 115 V HA 0.107 4.227 4.120 -0.000 0.000 0.283 115 V C 0.819 176.938 176.094 0.043 0.000 1.023 115 V CA -0.158 62.154 62.300 0.020 0.000 0.857 115 V CB 1.602 33.426 31.823 0.003 0.000 0.985 115 V HN 0.338 nan 8.190 nan 0.000 0.443 116 T N -0.324 114.282 114.554 0.087 0.000 3.003 116 T HA 0.119 4.469 4.350 -0.000 0.000 0.261 116 T C 0.515 175.371 174.700 0.260 0.000 1.003 116 T CA -0.327 61.870 62.100 0.163 0.000 0.917 116 T CB -0.073 68.867 68.868 0.121 0.000 1.084 116 T HN 0.629 nan 8.240 nan 0.000 0.522 117 N N 1.510 120.297 118.700 0.145 0.000 2.509 117 N HA 0.160 4.900 4.740 -0.000 0.000 0.287 117 N C -0.600 174.887 175.510 -0.039 0.000 1.121 117 N CA -0.593 52.472 53.050 0.026 0.000 0.977 117 N CB 1.492 39.966 38.487 -0.022 0.000 1.167 117 N HN 0.335 nan 8.380 nan 0.000 0.476 118 Q N 0.694 120.256 119.800 -0.398 0.000 2.313 118 Q HA 0.063 4.403 4.340 -0.000 0.000 0.266 118 Q C -1.054 174.840 176.000 -0.176 0.000 0.989 118 Q CA 0.081 55.578 55.803 -0.511 0.000 0.890 118 Q CB 0.346 28.535 28.738 -0.915 0.000 1.200 118 Q HN 0.646 nan 8.270 nan 0.000 0.396 119 N N 4.850 123.522 118.700 -0.046 0.000 2.747 119 N HA 0.102 4.842 4.740 -0.000 0.000 0.262 119 N C -0.973 174.553 175.510 0.027 0.000 1.261 119 N CA -0.176 52.867 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 0.982 122.215 121.223 0.017 0.000 2.682 120 L HA 0.207 4.547 4.340 -0.000 0.000 0.240 120 L C 0.446 177.334 176.870 0.031 0.000 1.178 120 L CA 0.203 55.065 54.840 0.037 0.000 0.970 120 L CB -0.351 41.728 42.059 0.033 0.000 1.179 120 L HN 0.255 nan 8.230 nan 0.000 0.435 121 S N 0.606 116.322 115.700 0.027 0.000 2.654 121 S HA 0.313 4.783 4.470 -0.000 0.000 0.283 121 S C -1.718 172.902 174.600 0.034 0.000 1.180 121 S CA -0.928 57.288 58.200 0.026 0.000 1.021 121 S CB 1.221 64.434 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 0.031 0.000 0.809 122 P CB -0.941 30.768 31.700 0.014 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 0.231 62.578 62.300 0.079 0.000 1.103 123 V CB -0.080 31.778 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 -0.137 4.213 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 1.177 57.684 56.400 0.178 0.000 0.849 124 E CB -0.453 29.317 29.700 0.116 0.000 0.774 124 E HN 0.840 nan 8.360 nan 0.000 0.506 125 D N 0.162 120.623 120.400 0.101 0.000 2.149 125 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 125 D C 1.789 178.074 176.300 -0.024 0.000 1.001 125 D CA 2.179 56.197 54.000 0.030 0.000 0.849 125 D CB -0.358 40.447 40.800 0.010 0.000 0.939 125 D HN 0.334 nan 8.370 nan 0.000 0.449 126 T N -3.701 110.901 114.554 0.079 0.000 3.092 126 T HA 0.047 4.397 4.350 -0.000 0.000 0.258 126 T C 0.534 175.493 174.700 0.432 0.000 1.031 126 T CA -0.455 61.730 62.100 0.142 0.000 0.925 126 T CB -0.596 68.328 68.868 0.094 0.000 1.036 126 T HN 0.218 nan 8.240 nan 0.000 0.544 127 H N 1.642 120.890 119.070 0.296 0.000 3.330 127 H HA 0.288 4.844 4.556 0.000 0.000 0.260 127 H C 1.373 176.883 175.328 0.302 0.000 1.439 127 H CA -0.823 55.375 56.048 0.249 0.000 1.540 127 H CB 0.080 29.937 29.762 0.158 0.000 1.698 127 H HN 0.077 nan 8.280 nan 0.000 0.516 128 L N 4.082 125.550 121.223 0.408 0.000 2.013 128 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 128 L C 1.640 178.592 176.870 0.135 0.000 1.073 128 L CA 1.698 56.559 54.840 0.035 0.000 0.753 128 L CB -0.422 41.540 42.059 -0.163 0.000 0.890 128 L HN 0.682 nan 8.230 nan 0.000 0.432 129 L N -0.759 120.597 121.223 0.223 0.000 2.093 129 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 129 L C 2.195 179.050 176.870 -0.026 0.000 1.085 129 L CA 0.991 55.843 54.840 0.020 0.000 0.755 129 L CB -0.566 41.504 42.059 0.018 0.000 0.904 129 L HN 0.366 nan 8.230 nan 0.000 0.435 130 N N -0.856 117.788 118.700 -0.094 0.000 2.216 130 N HA -0.211 4.529 4.740 -0.000 0.000 0.183 130 N C 1.653 177.138 175.510 -0.042 0.000 1.017 130 N CA 0.972 53.886 53.050 -0.228 0.000 0.861 130 N CB -0.270 37.898 38.487 -0.532 0.000 0.986 130 N HN 0.351 nan 8.380 nan 0.000 0.428 131 Y N 1.324 121.620 120.300 -0.006 0.000 2.181 131 Y HA -0.048 4.502 4.550 -0.000 0.000 0.288 131 Y C 1.903 177.831 175.900 0.047 0.000 1.146 131 Y CA 1.339 59.467 58.100 0.047 0.000 1.164 131 Y CB -0.401 38.175 38.460 0.192 0.000 0.982 131 Y HN -0.035 nan 8.280 nan 0.000 0.515 132 L N 0.085 121.235 121.223 -0.121 0.000 2.027 132 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 132 L C 2.791 179.765 176.870 0.174 0.000 1.074 132 L CA 1.864 56.635 54.840 -0.116 0.000 0.745 132 L CB -0.558 41.468 42.059 -0.055 0.000 0.898 132 L HN 0.134 nan 8.230 nan 0.000 0.433 133 R N -0.317 120.264 120.500 0.136 0.000 2.119 133 R HA -0.116 4.224 4.340 -0.000 0.000 0.222 133 R C 2.095 178.685 176.300 0.482 0.000 1.088 133 R CA 1.773 58.056 56.100 0.305 0.000 0.984 133 R CB 0.075 30.374 30.300 -0.002 0.000 0.884 133 R HN 0.480 nan 8.270 nan 0.000 0.447 134 T N -3.999 110.625 114.554 0.117 0.000 2.959 134 T HA 0.106 4.456 4.350 -0.000 0.000 0.254 134 T C 0.437 174.746 174.700 -0.652 0.000 1.003 134 T CA 0.272 62.308 62.100 -0.107 0.000 0.950 134 T CB 0.263 69.079 68.868 -0.086 0.000 1.090 134 T HN 0.291 nan 8.240 nan 0.000 0.503 135 N N 1.542 119.820 118.700 -0.704 0.000 2.818 135 N HA -0.161 4.579 4.740 -0.000 0.000 0.250 135 N C -0.144 175.179 175.510 -0.313 0.000 1.108 135 N CA 0.765 53.352 53.050 -0.771 0.000 0.745 135 N CB -1.828 35.856 38.487 -1.337 0.000 1.104 135 N HN 0.874 nan 8.380 nan 0.000 0.557 136 S N -0.889 114.726 115.700 -0.142 0.000 2.573 136 S HA 0.467 4.937 4.470 -0.000 0.000 0.277 136 S C -2.325 172.349 174.600 0.123 0.000 1.346 136 S CA -0.980 57.214 58.200 -0.010 0.000 1.034 136 S CB 0.891 64.098 63.200 0.011 0.000 0.879 136 S HN 0.149 nan 8.310 nan 0.000 0.528 137 P HA 0.241 nan 4.420 nan 0.000 0.268 137 P C -0.239 177.132 177.300 0.118 0.000 1.204 137 P CA 0.013 63.174 63.100 0.102 0.000 0.768 137 P CB 0.721 32.454 31.700 0.054 0.000 0.842 138 S N 1.667 117.416 115.700 0.082 0.000 2.727 138 S HA 0.405 4.875 4.470 -0.000 0.000 0.278 138 S C 0.663 175.138 174.600 -0.207 0.000 1.186 138 S CA -0.759 57.417 58.200 -0.040 0.000 0.836 138 S CB 0.260 63.496 63.200 0.061 0.000 1.186 138 S HN 0.340 nan 8.310 nan 0.000 0.499 139 I N -1.345 118.939 120.570 -0.477 0.000 3.684 139 I HA 0.441 4.611 4.170 -0.000 0.000 0.304 139 I C -0.747 175.014 176.117 -0.592 0.000 1.278 139 I CA -0.230 60.772 61.300 -0.498 0.000 1.272 139 I CB -0.498 37.180 38.000 -0.537 0.000 1.029 139 I HN 0.277 nan 8.210 nan 0.000 0.458 140 F N 1.285 121.031 119.950 -0.341 0.000 2.379 140 F HA 0.598 5.125 4.527 -0.000 0.000 0.332 140 F C 0.218 175.832 175.800 -0.310 0.000 1.096 140 F CA -0.906 56.838 58.000 -0.427 0.000 1.105 140 F CB 1.197 39.687 39.000 -0.850 0.000 1.189 140 F HN -0.330 nan 8.300 nan 0.000 0.515 141 V N 1.967 121.941 119.914 0.099 0.000 2.588 141 V HA 0.406 4.526 4.120 -0.000 0.000 0.304 141 V C -0.389 175.822 176.094 0.195 0.000 1.042 141 V CA -0.746 61.623 62.300 0.115 0.000 0.877 141 V CB 1.937 33.800 31.823 0.068 0.000 0.996 141 V HN 0.831 nan 8.190 nan 0.000 0.425 142 S N 2.855 118.664 115.700 0.181 0.000 2.616 142 S HA 0.810 5.280 4.470 -0.000 0.000 0.277 142 S C 0.146 174.766 174.600 0.034 0.000 1.234 142 S CA -0.487 57.806 58.200 0.155 0.000 1.028 142 S CB 1.717 64.993 63.200 0.127 0.000 0.988 142 S HN 1.012 nan 8.310 nan 0.000 0.522 143 T N -1.304 113.293 114.554 0.073 0.000 2.865 143 T HA 0.739 5.089 4.350 -0.000 0.000 0.294 143 T C -0.625 174.079 174.700 0.006 0.000 1.119 143 T CA -0.745 61.365 62.100 0.017 0.000 1.007 143 T CB 1.789 70.700 68.868 0.072 0.000 1.225 143 T HN 0.475 nan 8.240 nan 0.000 0.515 144 T N -0.056 114.499 114.554 0.002 0.000 2.906 144 T HA 0.557 4.907 4.350 -0.000 0.000 0.295 144 T C -0.719 174.003 174.700 0.036 0.000 1.061 144 T CA -0.848 61.253 62.100 0.001 0.000 1.000 144 T CB 1.169 70.049 68.868 0.021 0.000 1.103 144 T HN 0.721 nan 8.240 nan 0.000 0.486 145 R N 1.886 122.412 120.500 0.044 0.000 2.490 145 R HA 0.584 4.924 4.340 -0.000 0.000 0.280 145 R C 0.412 176.744 176.300 0.053 0.000 1.077 145 R CA -0.540 55.591 56.100 0.051 0.000 1.065 145 R CB 0.540 30.875 30.300 0.058 0.000 1.003 145 R HN 0.713 nan 8.270 nan 0.000 0.470 146 A N 3.374 126.221 122.820 0.045 0.000 2.445 146 A HA 0.160 4.480 4.320 -0.000 0.000 0.242 146 A C -0.003 177.552 177.584 -0.049 0.000 1.075 146 A CA -0.034 51.995 52.037 -0.014 0.000 0.777 146 A CB 0.350 19.381 19.000 0.051 0.000 1.013 146 A HN 0.684 nan 8.150 nan 0.000 0.493 147 R N 0.349 120.700 120.500 -0.248 0.000 2.514 147 R HA 0.578 4.918 4.340 -0.000 0.000 0.301 147 R C -1.717 174.273 176.300 -0.516 0.000 0.962 147 R CA -0.241 55.744 56.100 -0.192 0.000 0.882 147 R CB 1.495 31.758 30.300 -0.060 0.000 1.143 147 R HN 0.750 nan 8.270 nan 0.000 0.452 148 Y N 0.733 121.064 120.300 0.052 0.000 2.545 148 Y HA 0.240 4.790 4.550 -0.000 0.000 0.348 148 Y C 0.366 176.291 175.900 0.043 0.000 1.002 148 Y CA -1.146 56.984 58.100 0.050 0.000 1.039 148 Y CB 1.458 39.946 38.460 0.048 0.000 1.271 148 Y HN 0.669 nan 8.280 nan 0.000 0.467 149 N N 0.001 118.810 118.700 0.182 0.000 2.431 149 N HA 0.096 4.836 4.740 -0.000 0.000 0.289 149 N C 0.178 175.759 175.510 0.118 0.000 1.277 149 N CA -0.344 52.775 53.050 0.116 0.000 0.972 149 N CB 0.279 38.815 38.487 0.081 0.000 1.143 149 N HN 0.541 nan 8.380 nan 0.000 0.578 150 N N -0.608 118.140 118.700 0.079 0.000 2.381 150 N HA -0.016 4.724 4.740 -0.000 0.000 0.182 150 N C 1.168 176.714 175.510 0.059 0.000 1.025 150 N CA 0.593 53.681 53.050 0.063 0.000 0.888 150 N CB -0.253 38.262 38.487 0.047 0.000 0.965 150 N HN 0.505 nan 8.380 nan 0.000 0.438 151 L N -0.293 120.970 121.223 0.066 0.000 2.599 151 L HA 0.143 4.483 4.340 -0.000 0.000 0.230 151 L C 1.149 178.062 176.870 0.070 0.000 1.141 151 L CA 0.144 55.020 54.840 0.059 0.000 0.877 151 L CB -0.426 41.668 42.059 0.058 0.000 1.009 151 L HN 0.146 nan 8.230 nan 0.000 0.447 152 G N 0.652 109.510 108.800 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 0.131 175.162 174.900 0.219 0.000 0.991 152 G CA -0.118 45.040 45.100 0.097 0.000 0.689 152 G HN 0.250 nan 8.290 nan 0.000 0.522 153 L N 0.182 121.549 121.223 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 3.394 123.707 120.200 0.187 0.000 2.376 154 E HA 0.255 4.605 4.350 -0.000 0.000 0.266 154 E C -0.754 175.793 176.600 -0.088 0.000 1.009 154 E CA -0.211 56.091 56.400 -0.163 0.000 0.902 154 E CB 0.791 30.395 29.700 -0.159 0.000 0.972 154 E HN 0.444 nan 8.360 nan 0.000 0.439 155 I N -0.075 120.407 120.570 -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 -0.041 0.000 1.073 155 I CA -1.152 60.117 61.300 -0.051 0.000 1.016 155 I CB 1.766 39.755 38.000 -0.018 0.000 1.227 155 I HN 0.197 nan 8.210 nan 0.000 0.456 156 T N 4.189 118.745 114.554 0.004 0.000 2.866 156 T HA 0.137 4.487 4.350 -0.000 0.000 0.293 156 T C -2.128 172.603 174.700 0.051 0.000 1.005 156 T CA -0.187 61.934 62.100 0.034 0.000 1.162 156 T CB -0.438 68.439 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 -0.486 176.953 177.300 0.232 0.000 1.292 157 P CA -1.109 62.099 63.100 0.180 0.000 0.800 157 P CB 0.700 32.544 31.700 0.240 0.000 1.188 158 W N 1.041 122.396 121.300 0.091 0.000 2.347 158 W HA 0.171 4.831 4.660 0.000 0.000 0.333 158 W C -0.854 175.704 176.519 0.065 0.000 1.383 158 W CA 1.203 58.566 57.345 0.030 0.000 1.283 158 W CB 0.001 29.474 29.460 0.020 0.000 1.253 158 W HN 0.165 nan 8.180 nan 0.000 0.563 159 T N 8.536 122.660 114.554 -0.717 0.000 2.876 159 T HA 0.348 4.698 4.350 -0.000 0.000 0.289 159 T C -2.538 171.243 174.700 -1.531 0.000 1.014 159 T CA -1.397 60.096 62.100 -1.012 0.000 0.986 159 T CB 1.738 70.204 68.868 -0.670 0.000 1.021 159 T HN 0.130 nan 8.240 nan 0.000 0.458 160 P HA 0.228 nan 4.420 nan 0.000 0.271 160 P C 0.382 177.249 177.300 -0.722 0.000 1.218 160 P CA -0.120 62.363 63.100 -1.028 0.000 0.780 160 P CB 0.466 31.803 31.700 -0.605 0.000 0.901 161 H N 0.176 118.956 119.070 -0.482 0.000 2.421 161 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 161 H C 1.642 176.823 175.328 -0.245 0.000 1.087 161 H CA 1.637 57.485 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 0.096 115.748 115.700 -0.080 0.000 2.631 162 S HA 0.220 4.690 4.470 -0.000 0.000 0.217 162 S C 2.076 176.604 174.600 -0.119 0.000 0.958 162 S CA 0.137 58.308 58.200 -0.049 0.000 0.920 162 S CB 0.284 63.511 63.200 0.047 0.000 0.776 162 S HN 0.431 nan 8.310 nan 0.000 0.517 163 A N 2.815 125.475 122.820 -0.268 0.000 1.986 163 A HA -0.155 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 1.730 53.559 52.037 -0.347 0.000 0.640 163 A CB -0.982 17.588 19.000 -0.717 0.000 0.811 163 A HN 0.747 nan 8.150 nan 0.000 0.451 164 N N -0.511 118.092 118.700 -0.162 0.000 2.461 164 N HA -0.006 4.734 4.740 -0.000 0.000 0.188 164 N C -0.650 174.836 175.510 -0.041 0.000 1.134 164 N CA -0.132 52.862 53.050 -0.094 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 0.831 119.510 118.700 -0.036 0.000 2.419 165 N HA 0.237 4.977 4.740 -0.000 0.000 0.277 165 N C -0.506 175.008 175.510 0.007 0.000 1.006 165 N CA -0.529 52.515 53.050 -0.010 0.000 0.923 165 N CB 1.044 39.527 38.487 -0.007 0.000 1.140 165 N HN 0.090 nan 8.380 nan 0.000 0.488 166 N N 0.298 119.000 118.700 0.004 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 0.896 53.939 53.050 -0.012 0.000 0.863 166 N CB -0.472 38.009 38.487 -0.009 0.000 0.992 166 N HN 0.395 nan 8.380 nan 0.000 0.632 167 I N 0.968 121.521 120.570 -0.029 0.000 2.339 167 I HA 0.571 4.741 4.170 -0.000 0.000 0.290 167 I C -0.428 175.707 176.117 0.030 0.000 0.994 167 I CA -0.353 60.927 61.300 -0.033 0.000 1.191 167 I CB 1.013 38.942 38.000 -0.118 0.000 1.343 167 I HN 0.322 nan 8.210 nan 0.000 0.458 168 I N 5.704 126.289 120.570 0.026 0.000 2.894 168 I HA 0.455 4.625 4.170 -0.000 0.000 0.302 168 I C -1.536 174.607 176.117 0.043 0.000 1.188 168 I CA -0.556 60.839 61.300 0.159 0.000 1.014 168 I CB 2.529 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 4.673 125.194 120.300 0.368 0.000 2.468 169 Y HA 0.564 5.114 4.550 -0.000 0.000 0.342 169 Y C -0.153 175.804 175.900 0.095 0.000 1.021 169 Y CA -0.676 57.511 58.100 0.145 0.000 1.079 169 Y CB 1.614 39.977 38.460 -0.162 0.000 1.226 169 Y HN 0.334 nan 8.280 nan 0.000 0.460 170 R N 3.065 123.541 120.500 -0.039 0.000 2.310 170 R HA 0.351 4.691 4.340 -0.000 0.000 0.316 170 R C -1.780 174.291 176.300 -0.382 0.000 1.004 170 R CA -0.583 55.255 56.100 -0.437 0.000 0.900 170 R CB 0.338 30.201 30.300 -0.730 0.000 1.152 170 R HN 0.715 nan 8.270 nan 0.000 0.513 171 Y N 1.485 121.716 120.300 -0.114 0.000 2.309 171 Y HA 0.108 4.658 4.550 -0.000 0.000 0.327 171 Y C 0.633 176.449 175.900 -0.140 0.000 1.172 171 Y CA 0.032 58.119 58.100 -0.021 0.000 1.280 171 Y CB 0.978 39.582 38.460 0.239 0.000 1.234 171 Y HN 0.434 nan 8.280 nan 0.000 0.512 172 E N 4.145 124.342 120.200 -0.005 0.000 2.133 172 E HA 0.515 4.865 4.350 -0.000 0.000 0.274 172 E C -1.495 175.041 176.600 -0.107 0.000 0.930 172 E CA -0.371 55.939 56.400 -0.149 0.000 0.770 172 E CB 0.646 30.222 29.700 -0.206 0.000 1.104 172 E HN 0.615 nan 8.360 nan 0.000 0.403 173 I N 3.925 124.359 120.570 -0.226 0.000 2.689 173 I HA 0.405 4.575 4.170 -0.000 0.000 0.299 173 I C -1.110 174.786 176.117 -0.369 0.000 1.059 173 I CA -0.867 60.359 61.300 -0.123 0.000 1.055 173 I CB 1.600 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 4.209 124.313 119.950 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 0.252 0.000 1.168 174 F CA -0.394 57.778 58.000 0.287 0.000 1.045 174 F CB 1.728 40.976 39.000 0.412 0.000 1.311 174 F HN 0.440 nan 8.300 nan 0.000 0.477 175 A N 4.020 126.949 122.820 0.183 0.000 2.469 175 A HA 0.974 5.294 4.320 -0.000 0.000 0.299 175 A C -2.978 174.540 177.584 -0.110 0.000 1.098 175 A CA -1.917 49.989 52.037 -0.217 0.000 0.737 175 A CB 2.099 20.884 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 1.380 64.408 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 1.216 110.048 108.800 0.053 0.000 2.553 177 G HA2 0.300 4.260 3.960 -0.000 0.000 0.242 177 G HA3 0.300 4.260 3.960 -0.000 0.000 0.242 177 G C -0.038 174.798 174.900 -0.106 0.000 1.277 177 G CA 0.383 45.507 45.100 0.039 0.000 0.910 177 G HN 1.247 nan 8.290 nan 0.000 0.576 178 G N -1.947 106.645 108.800 -0.347 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 -0.432 174.298 174.900 -0.283 0.000 1.181 178 G CA -0.016 44.572 45.100 -0.855 0.000 0.762 178 G HN 1.591 nan 8.290 nan 0.000 0.641 179 I N 1.462 121.905 120.570 -0.211 0.000 2.342 179 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 179 I C 0.136 176.221 176.117 -0.052 0.000 1.010 179 I CA -0.505 60.767 61.300 -0.046 0.000 1.308 179 I CB 1.498 39.508 38.000 0.015 0.000 1.400 179 I HN 0.494 nan 8.210 nan 0.000 0.488 180 D N 7.618 128.026 120.400 0.013 0.000 2.402 180 D HA 0.088 4.728 4.640 -0.000 0.000 0.235 180 D C 1.151 177.471 176.300 0.034 0.000 1.226 180 D CA -0.220 53.809 54.000 0.048 0.000 0.918 180 D CB 0.786 41.676 40.800 0.150 0.000 1.043 180 D HN 0.313 nan 8.370 nan 0.000 0.506 181 I N 3.493 124.093 120.570 0.050 0.000 2.127 181 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 181 I C 1.765 177.977 176.117 0.157 0.000 1.075 181 I CA 0.908 62.290 61.300 0.136 0.000 1.334 181 I CB -0.956 37.135 38.000 0.151 0.000 1.040 181 I HN 0.389 nan 8.210 nan 0.000 0.405 182 N N 1.127 119.878 118.700 0.084 0.000 2.289 182 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 182 N C 1.678 177.195 175.510 0.011 0.000 1.016 182 N CA 1.410 54.499 53.050 0.065 0.000 0.872 182 N CB -0.223 38.282 38.487 0.031 0.000 0.973 182 N HN 0.402 nan 8.380 nan 0.000 0.433 183 A N -0.751 122.037 122.820 -0.054 0.000 2.218 183 A HA 0.178 4.498 4.320 -0.000 0.000 0.209 183 A C 1.927 179.417 177.584 -0.157 0.000 1.168 183 A CA 0.411 52.348 52.037 -0.166 0.000 0.804 183 A CB 0.071 18.844 19.000 -0.378 0.000 0.834 183 A HN 0.156 nan 8.150 nan 0.000 0.482 184 S N -0.991 114.598 115.700 -0.185 0.000 2.503 184 S HA 0.373 4.843 4.470 -0.000 0.000 0.215 184 S C -0.249 173.914 174.600 -0.728 0.000 1.003 184 S CA 0.068 57.989 58.200 -0.465 0.000 0.910 184 S CB -0.050 62.737 63.200 -0.688 0.000 0.790 184 S HN 0.418 nan 8.310 nan 0.000 0.514 185 F N 1.444 121.379 119.950 -0.024 0.000 2.563 185 F HA 0.455 4.982 4.527 0.000 0.000 0.316 185 F C 0.231 176.035 175.800 0.006 0.000 1.076 185 F CA -1.301 56.689 58.000 -0.016 0.000 0.921 185 F CB 1.184 40.178 39.000 -0.010 0.000 1.209 185 F HN -0.267 nan 8.300 nan 0.000 0.462 186 S N 2.068 117.915 115.700 0.244 0.000 2.531 186 S HA 0.185 4.655 4.470 -0.000 0.000 0.279 186 S C 1.304 176.033 174.600 0.216 0.000 1.305 186 S CA -0.743 57.576 58.200 0.198 0.000 1.058 186 S CB 0.815 64.156 63.200 0.235 0.000 0.899 186 S HN 0.632 nan 8.310 nan 0.000 0.493 187 R N 2.234 122.809 120.500 0.125 0.000 2.208 187 R HA -0.200 4.140 4.340 -0.000 0.000 0.262 187 R C 0.665 176.978 176.300 0.021 0.000 1.166 187 R CA 1.538 57.677 56.100 0.066 0.000 0.987 187 R CB -0.335 29.988 30.300 0.038 0.000 0.887 187 R HN 0.563 nan 8.270 nan 0.000 0.459 188 N N -0.323 118.393 118.700 0.028 0.000 2.314 188 N HA -0.003 4.736 4.740 -0.000 0.000 0.200 188 N C 0.061 175.310 175.510 -0.434 0.000 1.135 188 N CA 0.593 53.548 53.050 -0.158 0.000 0.835 188 N CB 0.488 38.879 38.487 -0.160 0.000 0.989 188 N HN 0.417 nan 8.380 nan 0.000 0.478 189 H N -1.998 117.075 119.070 0.005 0.000 3.233 189 H HA 0.220 4.776 4.556 0.000 0.000 0.263 189 H C -0.188 175.034 175.328 -0.177 0.000 1.168 189 H CA -0.377 55.655 56.048 -0.028 0.000 1.159 189 H CB 0.339 30.141 29.762 0.067 0.000 1.593 189 H HN -0.048 nan 8.280 nan 0.000 0.580 190 N N 2.450 121.106 118.700 -0.073 0.000 2.415 190 N HA 0.071 4.811 4.740 -0.000 0.000 0.246 190 N C -1.802 173.526 175.510 -0.304 0.000 1.078 190 N CA -2.082 50.850 53.050 -0.196 0.000 0.942 190 N CB 1.259 39.741 38.487 -0.009 0.000 1.140 190 N HN -0.025 nan 8.380 nan 0.000 0.501 191 P HA -0.109 nan 4.420 nan 0.000 0.213 191 P C -0.626 176.102 177.300 -0.953 0.000 1.176 191 P CA 1.594 64.240 63.100 -0.757 0.000 0.919 191 P CB 0.079 31.325 31.700 -0.756 0.000 0.791 192 F N -3.321 116.543 119.950 -0.143 0.000 2.676 192 F HA 0.354 4.881 4.527 -0.000 0.000 0.371 192 F C -1.938 173.798 175.800 -0.107 0.000 1.141 192 F CA -2.004 55.917 58.000 -0.133 0.000 1.133 192 F CB 1.159 40.043 39.000 -0.193 0.000 1.376 192 F HN -0.117 nan 8.300 nan 0.000 0.491 193 P HA -0.075 nan 4.420 nan 0.000 0.219 193 P C 1.104 178.431 177.300 0.045 0.000 1.150 193 P CA 1.089 64.212 63.100 0.038 0.000 0.814 193 P CB 0.317 32.033 31.700 0.027 0.000 0.787 194 N N 0.225 118.971 118.700 0.077 0.000 2.348 194 N HA -0.189 4.551 4.740 -0.000 0.000 0.185 194 N C 1.647 177.223 175.510 0.110 0.000 1.019 194 N CA 0.896 54.011 53.050 0.108 0.000 0.880 194 N CB -0.403 38.173 38.487 0.148 0.000 0.965 194 N HN 0.429 nan 8.380 nan 0.000 0.437 195 E N 1.122 121.287 120.200 -0.058 0.000 2.274 195 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 195 E C -0.569 175.868 176.600 -0.271 0.000 0.996 195 E CA 0.209 56.339 56.400 -0.451 0.000 0.840 195 E CB 0.132 29.363 29.700 -0.782 0.000 0.772 195 E HN 0.026 nan 8.360 nan 0.000 0.491 196 D N 1.639 121.983 120.400 -0.094 0.000 2.737 196 D HA -0.185 4.455 4.640 -0.000 0.000 0.238 196 D C -0.916 175.353 176.300 -0.052 0.000 1.157 196 D CA 0.811 54.790 54.000 -0.035 0.000 0.694 196 D CB -1.068 39.739 40.800 0.011 0.000 1.021 196 D HN 0.455 nan 8.370 nan 0.000 0.420 197 Q N -0.165 119.596 119.800 -0.065 0.000 2.259 197 Q HA 0.422 4.762 4.340 -0.000 0.000 0.249 197 Q C 0.270 176.274 176.000 0.006 0.000 0.914 197 Q CA -0.509 55.267 55.803 -0.045 0.000 0.904 197 Q CB 1.338 30.045 28.738 -0.051 0.000 1.213 197 Q HN 0.180 nan 8.270 nan 0.000 0.428 198 I N 2.948 123.538 120.570 0.033 0.000 2.382 198 I HA 0.221 4.391 4.170 -0.000 0.000 0.285 198 I C -0.134 175.988 176.117 0.008 0.000 1.007 198 I CA -0.320 60.978 61.300 -0.003 0.000 1.142 198 I CB 1.135 39.163 38.000 0.046 0.000 1.289 198 I HN 0.470 nan 8.210 nan 0.000 0.453 199 T N 6.764 121.272 114.554 -0.075 0.000 2.837 199 T HA 0.543 4.893 4.350 -0.000 0.000 0.285 199 T C -0.332 174.271 174.700 -0.161 0.000 0.984 199 T CA -0.084 62.029 62.100 0.022 0.000 1.049 199 T CB 0.621 69.501 68.868 0.019 0.000 0.947 199 T HN 0.124 nan 8.240 nan 0.000 0.472 200 F N 3.991 123.993 119.950 0.088 0.000 2.366 200 F HA 0.353 4.880 4.527 -0.000 0.000 0.366 200 F C -2.229 173.599 175.800 0.047 0.000 1.096 200 F CA -2.645 55.384 58.000 0.048 0.000 1.060 200 F CB 1.409 40.408 39.000 -0.002 0.000 1.282 200 F HN 0.286 nan 8.300 nan 0.000 0.450 201 P HA 0.216 nan 4.420 nan 0.000 0.271 201 P C 0.768 177.953 177.300 -0.192 0.000 1.233 201 P CA 0.554 63.637 63.100 -0.028 0.000 0.764 201 P CB 1.004 32.669 31.700 -0.058 0.000 0.825 202 G N 2.377 111.021 108.800 -0.261 0.000 2.175 202 G HA2 0.040 4.000 3.960 -0.000 0.000 0.244 202 G HA3 0.040 4.000 3.960 -0.000 0.000 0.244 202 G C 0.550 175.361 174.900 -0.148 0.000 0.982 202 G CA 0.209 45.134 45.100 -0.292 0.000 0.641 202 G HN 0.986 nan 8.290 nan 0.000 0.527 203 G N -0.883 107.898 108.800 -0.032 0.000 2.681 203 G HA2 0.118 4.078 3.960 -0.000 0.000 0.220 203 G HA3 0.118 4.078 3.960 -0.000 0.000 0.220 203 G C -0.349 174.564 174.900 0.023 0.000 1.353 203 G CA -0.064 45.054 45.100 0.029 0.000 0.872 203 G HN 1.409 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 0.407 4.577 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 0.031 0.000 1.062 204 I CB 1.980 39.948 38.000 -0.053 0.000 1.238 204 I HN 0.515 nan 8.210 nan 0.000 0.426 205 R N 6.258 126.865 120.500 0.177 0.000 2.641 205 R HA 0.180 4.520 4.340 -0.000 0.000 0.269 205 R C -1.397 174.860 176.300 -0.071 0.000 1.074 205 R CA -1.287 54.830 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 0.657 177.828 177.300 -0.216 0.000 1.148 206 P CA 1.319 64.295 63.100 -0.207 0.000 0.803 206 P CB 0.088 31.663 31.700 -0.208 0.000 0.782 207 E N -0.395 119.591 120.200 -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 -0.429 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 -0.584 0.000 0.788 207 E HN 0.254 nan 8.360 nan 0.000 0.521 208 F N 1.046 121.043 119.950 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 0.344 0.000 1.097 208 F CA -0.392 57.740 58.000 0.221 0.000 1.330 208 F CB 0.197 39.246 39.000 0.081 0.000 1.084 208 F HN -0.134 nan 8.300 nan 0.000 0.578 209 I N 0.384 121.147 120.570 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 61.025 61.300 0.164 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 -0.227 0.000 2.080 210 R HA 0.024 4.364 4.340 -0.000 0.000 0.222 210 R C 0.566 176.681 176.300 -0.308 0.000 1.107 210 R CA 1.151 56.882 56.100 -0.615 0.000 0.980 210 R CB 0.398 30.076 30.300 -1.037 0.000 0.879 210 R HN 0.842 nan 8.270 nan 0.000 0.439 211 S N -2.551 113.095 115.700 -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 -0.758 57.495 58.200 0.088 0.000 0.838 211 S CB 2.008 65.186 63.200 -0.037 0.000 1.178 211 S HN -0.001 nan 8.310 nan 0.000 0.494 212 T N 0.233 114.865 114.554 0.131 0.000 2.942 212 T HA 0.589 4.939 4.350 -0.000 0.000 0.327 212 T C -2.333 172.383 174.700 0.027 0.000 1.360 212 T CA -0.388 61.613 62.100 -0.165 0.000 1.055 212 T CB 0.917 69.340 68.868 -0.743 0.000 1.261 212 T HN 0.520 nan 8.240 nan 0.000 0.485 213 Y N 2.184 122.394 120.300 -0.149 0.000 2.330 213 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 213 Y C 0.586 176.355 175.900 -0.218 0.000 1.036 213 Y CA -1.597 56.359 58.100 -0.239 0.000 1.125 213 Y CB 1.313 39.500 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 -0.399 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 0.533 nan 8.360 nan 0.000 0.401 215 Y N 2.355 122.596 120.300 -0.097 0.000 2.387 215 Y HA 0.325 4.875 4.550 -0.000 0.000 0.336 215 Y C -0.128 175.872 175.900 0.168 0.000 1.067 215 Y CA -0.543 57.564 58.100 0.013 0.000 1.114 215 Y CB 1.605 40.120 38.460 0.092 0.000 1.208 215 Y HN 0.498 nan 8.280 nan 0.000 0.458 216 H N 2.145 121.280 119.070 0.108 0.000 2.727 216 H HA 0.250 4.806 4.556 -0.000 0.000 0.330 216 H C -0.506 174.861 175.328 0.064 0.000 0.986 216 H CA -1.122 54.958 56.048 0.054 0.000 1.251 216 H CB 0.897 30.675 29.762 0.026 0.000 1.493 216 H HN 0.819 nan 8.280 nan 0.000 0.515 217 N N 2.288 121.077 118.700 0.148 0.000 2.725 217 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 217 N C 1.008 176.561 175.510 0.072 0.000 1.103 217 N CA 0.368 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 -1.374 107.481 108.800 0.093 0.000 2.159 218 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.256 218 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.256 218 G C -0.357 174.656 174.900 0.189 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 -0.040 120.309 120.200 0.248 0.000 2.199 219 E HA 0.534 4.884 4.350 -0.000 0.000 0.269 219 E C 0.580 177.251 176.600 0.118 0.000 0.899 219 E CA -0.867 55.644 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 2.473 123.001 120.570 -0.069 0.000 2.533 220 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 220 I C 1.516 177.450 176.117 -0.304 0.000 1.109 220 I CA 0.021 61.078 61.300 -0.405 0.000 1.412 220 I CB 0.413 38.066 38.000 -0.578 0.000 1.396 220 I HN 0.349 nan 8.210 nan 0.000 0.543 221 V N 2.780 122.478 119.914 -0.360 0.000 3.604 221 V HA 0.416 4.536 4.120 -0.000 0.000 0.277 221 V C 0.449 176.362 176.094 -0.303 0.000 1.399 221 V CA -0.094 62.002 62.300 -0.339 0.000 1.034 221 V CB 0.074 31.580 31.823 -0.528 0.000 0.824 221 V HN 0.878 nan 8.190 nan 0.000 0.439 222 R N -0.292 120.024 120.500 -0.306 0.000 2.664 222 R HA 0.648 4.988 4.340 -0.000 0.000 0.260 222 R C -2.273 173.870 176.300 -0.261 0.000 1.062 222 R CA -0.687 55.225 56.100 -0.313 0.000 0.902 222 R CB 2.032 32.119 30.300 -0.355 0.000 1.258 222 R HN 0.291 nan 8.270 nan 0.000 0.465 223 I N 2.810 123.205 120.570 -0.291 0.000 2.389 223 I HA 0.400 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 -0.482 60.756 61.300 -0.104 0.000 1.129 223 I CB 1.452 39.424 38.000 -0.047 0.000 1.288 223 I HN 0.471 nan 8.210 nan 0.000 0.444 224 W N 7.006 128.301 121.300 -0.008 0.000 2.478 224 W HA 0.549 5.209 4.660 -0.000 0.000 0.318 224 W C -0.482 176.064 176.519 0.045 0.000 1.062 224 W CA -0.550 56.813 57.345 0.030 0.000 1.210 224 W CB 1.210 30.720 29.460 0.083 0.000 1.325 224 W HN 0.089 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 -0.194 175.939 176.117 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 8.542 127.094 118.700 -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 0.009 0.000 1.053 226 N CA -2.065 50.728 53.050 -0.429 0.000 0.937 226 N CB 1.420 39.287 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 0.067 177.478 177.300 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 -1.057 117.725 118.700 0.137 0.000 2.314 228 N HA 0.018 4.758 4.740 -0.000 0.000 0.200 228 N C 0.161 175.678 175.510 0.013 0.000 1.135 228 N CA -0.151 52.938 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 0.159 nan 8.380 nan 0.000 0.478 229 F N 1.657 121.552 119.950 -0.091 0.000 2.607 229 F HA -0.039 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 -0.727 57.215 58.000 -0.097 0.000 1.296 229 F CB 0.606 39.575 39.000 -0.052 0.000 1.085 229 F HN -0.127 nan 8.300 nan 0.000 0.584 230 I N 3.939 123.966 120.570 -0.906 0.000 2.290 230 I HA -0.310 3.860 4.170 -0.000 0.000 0.253 230 I C 0.825 176.611 176.117 -0.552 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 -0.368 117.885 118.700 -0.744 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 51.638 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 -0.101 nan 8.380 nan 0.000 0.512 232 P HA -0.129 nan 4.420 nan 0.000 0.225 232 P C 1.121 178.499 177.300 0.130 0.000 1.148 232 P CA 0.921 64.108 63.100 0.145 0.000 0.779 232 P CB 0.137 31.889 31.700 0.087 0.000 0.780 233 S N -1.260 114.491 115.700 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 61.478 63.200 0.036 0.000 0.768 233 S HN 0.317 nan 8.310 nan 0.000 0.520 234 T N -0.366 114.253 114.554 0.108 0.000 3.107 234 T HA 0.335 4.685 4.350 -0.000 0.000 0.249 234 T C 1.552 176.303 174.700 0.085 0.000 1.096 234 T CA -0.125 62.025 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 1.068 122.369 121.223 0.130 0.000 2.129 235 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 235 L C 2.270 179.204 176.870 0.105 0.000 1.087 235 L CA 1.602 56.515 54.840 0.122 0.000 0.757 235 L CB -0.840 41.346 42.059 0.212 0.000 0.896 235 L HN 0.373 nan 8.230 nan 0.000 0.434 236 N N -0.472 118.295 118.700 0.111 0.000 2.512 236 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 236 N C 0.865 176.417 175.510 0.070 0.000 1.073 236 N CA 0.446 53.556 53.050 0.100 0.000 0.911 236 N CB 0.084 38.626 38.487 0.091 0.000 0.964 236 N HN 0.291 nan 8.380 nan 0.000 0.447 237 D N 0.036 120.470 120.400 0.056 0.000 2.355 237 D HA 0.002 4.642 4.640 -0.000 0.000 0.218 237 D C -0.011 176.324 176.300 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 0.529 32.354 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 0.111 0.000 2.687 239 S HA 0.970 5.440 4.470 -0.000 0.000 0.283 239 S C 0.083 174.793 174.600 0.184 0.000 1.170 239 S CA -0.045 58.233 58.200 0.129 0.000 1.008 239 S CB 2.096 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 -0.004 108.856 108.800 0.099 0.000 2.328 240 G HA2 0.512 4.472 3.960 -0.000 0.000 0.295 240 G HA3 0.512 4.472 3.960 -0.000 0.000 0.295 240 G C -3.437 171.433 174.900 -0.050 0.000 1.413 240 G CA -0.957 44.141 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 0.305 177.565 177.300 -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 32.105 31.700 -0.117 0.000 0.984 242 S N 0.295 115.967 115.700 -0.046 0.000 2.586 242 S HA 0.280 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 -0.442 57.737 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 -1.146 174.323 175.510 -0.069 0.000 1.111 243 N CA 0.553 53.576 53.050 -0.045 0.000 0.711 243 N CB -1.672 36.794 38.487 -0.036 0.000 1.065 243 N HN 0.772 nan 8.380 nan 0.000 0.556 244 I N 0.330 120.845 120.570 -0.091 0.000 2.392 244 I HA 0.180 4.350 4.170 -0.000 0.000 0.295 244 I C 0.707 176.745 176.117 -0.133 0.000 0.985 244 I CA -0.604 60.619 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 0.207 58.307 58.200 -0.166 0.000 1.077 245 S CB -0.102 62.983 63.200 -0.191 0.000 0.814 245 S HN 0.532 nan 8.310 nan 0.000 0.503 246 K N 4.773 125.065 120.400 -0.180 0.000 2.358 246 K HA 0.589 4.909 4.320 -0.000 0.000 0.260 246 K C -1.517 174.948 176.600 -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 5.177 124.845 119.914 -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 32.727 31.823 -0.813 0.000 0.995 247 V HN 0.628 nan 8.190 nan 0.000 0.429 248 F N 3.103 123.121 119.950 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 58.091 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 5.825 127.382 121.300 0.429 0.000 2.150 249 W HA 0.351 5.011 4.660 -0.000 0.000 0.341 249 W C -0.421 176.344 176.519 0.409 0.000 1.276 249 W CA 0.154 57.768 57.345 0.449 0.000 1.238 249 W CB 0.344 30.143 29.460 0.565 0.000 1.128 249 W HN 0.639 nan 8.180 nan 0.000 0.581 250 H N 0.595 119.220 119.070 -0.740 0.000 3.037 250 H HA 0.387 4.943 4.556 -0.000 0.000 0.355 250 H C -1.028 173.295 175.328 -1.674 0.000 1.263 250 H CA -1.269 54.188 56.048 -0.984 0.000 1.129 250 H CB 0.676 30.254 29.762 -0.306 0.000 1.861 250 H HN 0.482 nan 8.280 nan 0.000 0.546 251 E N 0.815 120.393 120.200 -1.038 0.000 2.568 251 E HA -0.098 4.252 4.350 -0.000 0.000 0.262 251 E C -0.316 176.177 176.600 -0.179 0.000 0.961 251 E CA 0.861 56.978 56.400 -0.472 0.000 0.945 251 E CB -0.025 29.616 29.700 -0.100 0.000 0.924 251 E HN 0.828 nan 8.360 nan 0.000 0.467 252 N N 1.261 119.937 118.700 -0.039 0.000 2.725 252 N HA -0.240 4.500 4.740 -0.000 0.000 0.249 252 N C -0.322 175.178 175.510 -0.017 0.000 1.103 252 N CA 0.114 53.175 53.050 0.019 0.000 0.707 252 N CB -0.958 37.550 38.487 0.035 0.000 1.043 252 N HN 0.492 nan 8.380 nan 0.000 0.553 253 H N 1.146 120.052 119.070 -0.273 0.000 3.001 253 H HA 0.041 4.597 4.556 -0.000 0.000 0.334 253 H C 1.530 176.863 175.328 0.008 0.000 1.034 253 H CA 1.467 57.325 56.048 -0.315 0.000 1.420 253 H CB 0.898 30.468 29.762 -0.320 0.000 1.405 253 H HN 0.383 nan 8.280 nan 0.000 0.593 254 S N 2.910 118.604 115.700 -0.010 0.000 2.419 254 S HA -0.165 4.305 4.470 -0.000 0.000 0.235 254 S C 1.127 175.909 174.600 0.304 0.000 1.019 254 S CA 1.604 59.889 58.200 0.141 0.000 0.982 254 S CB 0.044 63.282 63.200 0.063 0.000 0.789 254 S HN 0.751 nan 8.310 nan 0.000 0.490 255 E N 0.365 120.921 120.200 0.594 0.000 2.501 255 E HA 0.288 4.638 4.350 -0.000 0.000 0.200 255 E C 1.158 178.083 176.600 0.542 0.000 1.016 255 E CA 0.081 56.783 56.400 0.502 0.000 0.921 255 E CB 0.420 30.398 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 -0.094 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 -0.015 118.718 118.700 0.054 0.000 2.197 257 N HA 0.095 4.835 4.740 -0.000 0.000 0.228 257 N C 0.254 175.809 175.510 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 39.078 38.487 0.050 0.000 1.107 257 N HN 0.076 nan 8.380 nan 0.000 0.519 271 N N 5.244 123.664 118.700 -0.466 0.000 2.527 271 N HA 0.160 4.900 4.740 -0.000 0.000 0.236 271 N C 0.591 175.648 175.510 -0.755 0.000 0.999 271 N CA -0.038 52.760 53.050 -0.419 0.000 0.935 271 N CB 1.252 39.683 38.487 -0.094 0.000 1.132 271 N HN 0.890 nan 8.380 nan 0.000 0.511 272 Q N 1.231 120.548 119.800 -0.805 0.000 2.364 272 Q HA -0.099 4.241 4.340 -0.000 0.000 0.209 272 Q C -0.615 175.345 176.000 -0.067 0.000 0.977 272 Q CA 1.183 56.700 55.803 -0.476 0.000 0.885 272 Q CB 0.160 28.847 28.738 -0.085 0.000 0.941 272 Q HN 0.377 nan 8.270 nan 0.000 0.464 273 D N -0.241 120.142 120.400 -0.027 0.000 2.363 273 D HA 0.068 4.708 4.640 -0.000 0.000 0.214 273 D C 0.795 177.165 176.300 0.116 0.000 1.093 273 D CA -0.243 53.802 54.000 0.074 0.000 0.837 273 D CB -0.151 40.703 40.800 0.089 0.000 0.948 273 D HN 0.164 nan 8.370 nan 0.000 0.507 274 F N 1.745 121.685 119.950 -0.016 0.000 2.126 274 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 274 F C 0.967 176.845 175.800 0.129 0.000 1.096 274 F CA 1.156 59.181 58.000 0.041 0.000 1.255 274 F CB 0.264 39.277 39.000 0.021 0.000 0.997 274 F HN -0.185 nan 8.300 nan 0.000 0.479 278 A N 5.343 127.649 122.820 -0.857 0.000 1.896 278 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 278 A C -1.050 176.083 177.584 -0.753 0.000 1.206 278 A CA 2.461 54.011 52.037 -0.813 0.000 0.647 278 A CB -1.868 16.627 19.000 -0.841 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 0.257 177.302 177.300 -0.425 0.000 1.151 279 P CA 0.901 63.532 63.100 -0.783 0.000 0.770 279 P CB -0.190 30.994 31.700 -0.860 0.000 0.786 280 N N -0.634 117.792 118.700 -0.455 0.000 2.370 280 N HA 0.171 4.911 4.740 -0.000 0.000 0.198 280 N C 0.964 176.065 175.510 -0.682 0.000 1.156 280 N CA 0.424 53.257 53.050 -0.362 0.000 0.839 280 N CB 0.265 38.509 38.487 -0.404 0.000 0.989 280 N HN 0.152 nan 8.380 nan 0.000 0.468 281 G N -0.437 107.792 108.800 -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 -1.710 172.433 174.900 -1.262 0.000 1.292 281 G CA -0.639 43.470 45.100 -1.652 0.000 0.811 281 G HN 0.151 nan 8.290 nan 0.000 0.482 282 E N -1.858 117.459 120.200 -1.472 0.000 2.421 282 E HA 0.291 4.641 4.350 -0.000 0.000 0.278 282 E C -1.626 174.587 176.600 -0.644 0.000 1.141 282 E CA -0.985 54.970 56.400 -0.742 0.000 0.880 282 E CB 0.823 30.348 29.700 -0.292 0.000 1.381 282 E HN 0.442 nan 8.360 nan 0.000 0.436 283 I N 2.514 122.955 120.570 -0.214 0.000 2.308 283 I HA 0.176 4.346 4.170 -0.000 0.000 0.293 283 I C -1.426 174.623 176.117 -0.113 0.000 1.078 283 I CA -1.865 59.374 61.300 -0.102 0.000 1.292 283 I CB 0.841 38.860 38.000 0.032 0.000 1.423 283 I HN 0.453 nan 8.210 nan 0.000 0.493 284 P HA -0.076 nan 4.420 nan 0.000 0.219 284 P C -0.458 176.804 177.300 -0.064 0.000 1.150 284 P CA 1.278 64.310 63.100 -0.113 0.000 0.814 284 P CB 0.069 31.687 31.700 -0.136 0.000 0.787 285 N N -2.722 115.952 118.700 -0.044 0.000 3.395 285 N HA 0.112 4.852 4.740 -0.000 0.000 0.293 285 N C -0.739 174.766 175.510 -0.009 0.000 1.489 285 N CA -0.720 52.316 53.050 -0.023 0.000 0.871 285 N CB -0.605 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 -0.892 117.808 118.700 -0.001 0.000 2.338 286 N HA 0.233 4.973 4.740 -0.000 0.000 0.251 286 N C -1.005 174.510 175.510 0.009 0.000 1.199 286 N CA -0.306 52.748 53.050 0.007 0.000 0.879 286 N CB -0.335 38.160 38.487 0.013 0.000 1.159 286 N HN 0.415 nan 8.380 nan 0.000 0.514 287 N N 0.705 119.408 118.700 0.005 0.000 2.444 287 N HA 0.151 4.891 4.740 -0.000 0.000 0.255 287 N C 0.422 175.940 175.510 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 0.054 4.394 4.340 -0.000 0.000 0.272 288 L C 0.767 177.656 176.870 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 42.348 42.059 0.032 0.000 1.120 288 L HN 0.295 nan 8.230 nan 0.000 0.474 289 L N 4.748 125.993 121.223 0.036 0.000 2.648 289 L HA 0.136 4.475 4.340 -0.000 0.000 0.238 289 L C 0.648 177.552 176.870 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 41.221 42.059 0.069 0.000 1.499 289 L HN 0.694 nan 8.230 nan 0.000 0.411 290 N N -1.355 117.370 118.700 0.042 0.000 2.200 290 N HA 0.084 4.824 4.740 -0.000 0.000 0.224 290 N C -0.191 175.328 175.510 0.016 0.000 1.179 290 N CA -0.381 52.688 53.050 0.032 0.000 0.877 290 N CB -0.112 38.395 38.487 0.033 0.000 1.072 290 N HN 0.407 nan 8.380 nan 0.000 0.519 291 N N -0.090 118.620 118.700 0.016 0.000 2.813 291 N HA 0.279 5.019 4.740 -0.000 0.000 0.320 291 N C -0.182 175.322 175.510 -0.010 0.000 1.315 291 N CA -0.806 52.246 53.050 0.004 0.000 0.871 291 N CB -0.095 38.399 38.487 0.011 0.000 1.241 291 N HN -0.113 nan 8.380 nan 0.000 0.602 292 N N -1.592 117.100 118.700 -0.014 0.000 2.398 292 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 292 N C -0.226 175.307 175.510 0.038 0.000 1.122 292 N CA -0.047 52.984 53.050 -0.031 0.000 0.866 292 N CB 0.092 38.550 38.487 -0.048 0.000 0.970 292 N HN 0.629 nan 8.380 nan 0.000 0.462 293 S N 0.044 115.789 115.700 0.074 0.000 2.758 293 S HA 0.400 4.870 4.470 -0.000 0.000 0.292 293 S C 0.477 175.183 174.600 0.175 0.000 1.131 293 S CA -0.850 57.421 58.200 0.120 0.000 0.997 293 S CB 0.886 64.115 63.200 0.049 0.000 1.111 293 S HN 0.111 nan 8.310 nan 0.000 0.552 294 L N -1.221 120.050 121.223 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 -0.282 54.572 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 -1.156 117.546 118.700 0.004 0.000 2.747 295 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 295 N C -0.638 174.840 175.510 -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 1.537 121.403 119.914 -0.080 0.000 2.487 296 V HA 0.410 4.530 4.120 -0.000 0.000 0.298 296 V C 0.617 176.664 176.094 -0.077 0.000 1.028 296 V CA -0.672 61.566 62.300 -0.104 0.000 0.860 296 V CB 1.841 33.565 31.823 -0.164 0.000 0.991 296 V HN 0.114 nan 8.190 nan 0.000 0.427 297 I N 4.844 125.373 120.570 -0.068 0.000 2.683 297 I HA 0.055 4.225 4.170 -0.000 0.000 0.286 297 I C 0.866 176.951 176.117 -0.055 0.000 1.175 297 I CA 0.258 61.526 61.300 -0.053 0.000 1.429 297 I CB 0.333 38.304 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 28.722 28.738 -0.026 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481