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 1hgg_1_E DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGGSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGLSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 1.473 121.873 120.400 0.000 0.000 2.425 2 D HA 0.015 nan 4.640 nan 0.000 0.247 2 D C -0.701 175.599 176.300 0.000 0.000 1.147 2 D CA 0.941 54.941 54.000 0.000 0.000 0.879 2 D CB 0.449 41.249 40.800 0.000 0.000 1.179 2 D HN -0.190 8.181 8.370 0.000 0.000 0.456 3 L N 5.718 126.941 121.223 0.000 0.000 2.295 3 L HA 0.344 nan 4.340 nan 0.000 0.281 3 L C -0.682 176.188 176.870 0.000 0.000 1.018 3 L CA -1.231 53.609 54.840 0.000 0.000 0.841 3 L CB 0.607 42.666 42.059 0.000 0.000 1.218 3 L HN 0.060 8.290 8.230 0.000 0.000 0.424 4 P HA -0.154 nan 4.420 nan 0.000 0.217 4 P C 1.397 178.697 177.300 0.000 0.000 1.148 4 P CA 0.766 63.866 63.100 0.000 0.000 0.828 4 P CB 0.474 32.174 31.700 0.000 0.000 0.783 5 G N -2.119 106.681 108.800 0.000 0.000 4.825 5 G HA2 -0.341 nan 3.960 nan 0.000 0.224 5 G HA3 -0.341 nan 3.960 nan 0.000 0.224 5 G C 0.532 175.432 174.900 0.000 0.000 1.356 5 G CA 0.792 45.892 45.100 0.000 0.000 0.966 5 G HN 0.035 8.294 8.290 0.000 0.032 0.690 6 N N 1.543 120.243 118.700 0.000 0.000 2.406 6 N HA 0.036 nan 4.740 nan 0.000 0.271 6 N C -0.604 174.906 175.510 0.000 0.000 0.917 6 N CA -0.285 52.765 53.050 0.000 0.000 0.905 6 N CB 1.472 39.960 38.487 0.000 0.000 1.767 6 N HN 0.275 8.597 8.380 0.000 0.058 0.863 7 D N 1.259 121.659 120.400 0.000 0.000 2.414 7 D HA 0.030 nan 4.640 nan 0.000 0.242 7 D C -1.206 175.094 176.300 0.000 0.000 1.129 7 D CA 1.171 55.171 54.000 0.000 0.000 0.885 7 D CB 0.618 41.418 40.800 0.000 0.000 1.198 7 D HN -0.024 8.346 8.370 0.000 0.000 0.437 8 N N 1.713 120.413 118.700 0.000 0.000 2.573 8 N HA 0.131 nan 4.740 nan 0.000 0.262 8 N C -1.467 174.043 175.510 0.000 0.000 1.029 8 N CA 0.021 53.071 53.050 0.000 0.000 0.882 8 N CB 0.491 38.978 38.487 0.000 0.000 1.204 8 N HN 0.111 8.492 8.380 0.000 0.000 0.519 9 S N 1.163 116.863 115.700 0.000 0.000 2.727 9 S HA 0.409 nan 4.470 nan 0.000 0.278 9 S C -1.487 173.113 174.600 0.000 0.000 1.186 9 S CA -0.517 57.684 58.200 0.000 0.000 0.836 9 S CB 2.356 65.556 63.200 0.000 0.000 1.186 9 S HN 0.184 8.495 8.310 0.000 0.000 0.499 10 T N -2.861 111.693 114.554 0.000 0.000 2.888 10 T HA 0.895 nan 4.350 nan 0.000 0.288 10 T C -1.530 173.170 174.700 0.000 0.000 1.063 10 T CA -1.014 61.086 62.100 0.001 0.000 1.010 10 T CB 2.121 70.990 68.868 0.001 0.000 1.214 10 T HN 0.629 8.869 8.240 0.000 0.000 0.533 11 A N -0.691 122.129 122.820 0.001 0.000 2.532 11 A HA 0.433 nan 4.320 nan 0.000 0.290 11 A C -1.199 176.385 177.584 0.001 0.000 1.143 11 A CA -0.350 51.687 52.037 0.000 0.000 0.728 11 A CB 1.545 20.545 19.000 0.001 0.000 1.317 11 A HN -0.040 8.111 8.150 0.001 0.000 0.414 12 T N 1.188 115.743 114.554 0.000 0.000 2.861 12 T HA 0.266 nan 4.350 nan 0.000 0.287 12 T C -1.444 173.257 174.700 0.001 0.000 1.003 12 T CA 0.341 62.441 62.100 0.001 0.000 0.977 12 T CB 0.708 69.576 68.868 0.000 0.000 0.996 12 T HN -0.092 8.148 8.240 0.000 0.000 0.448 13 L N 4.378 125.602 121.223 0.001 0.000 2.381 13 L HA 0.388 nan 4.340 nan 0.000 0.274 13 L C -1.085 175.786 176.870 0.002 0.000 0.988 13 L CA -0.210 54.631 54.840 0.002 0.000 0.824 13 L CB 1.275 43.335 42.059 0.002 0.000 1.263 13 L HN 0.098 8.329 8.230 0.002 0.000 0.410 14 C N 5.205 124.505 119.300 0.001 0.000 2.455 14 C HA 0.397 nan 4.460 nan 0.000 0.320 14 C C -0.518 174.474 174.990 0.004 0.000 1.226 14 C CA -1.090 57.930 59.018 0.002 0.000 1.569 14 C CB 1.100 28.838 27.740 -0.002 0.000 2.200 14 C HN 0.142 8.372 8.230 0.000 0.000 0.491 15 L N 2.633 123.863 121.223 0.010 0.000 2.360 15 L HA 0.317 nan 4.340 nan 0.000 0.271 15 L C 0.421 177.303 176.870 0.020 0.000 1.057 15 L CA 0.206 55.056 54.840 0.017 0.000 0.803 15 L CB 0.849 42.923 42.059 0.025 0.000 1.207 15 L HN 0.364 8.602 8.230 0.013 0.000 0.445 16 G N -0.259 108.554 108.800 0.022 0.000 2.663 16 G HA2 0.142 nan 3.960 nan 0.000 0.299 16 G HA3 0.142 nan 3.960 nan 0.000 0.299 16 G C -2.175 172.753 174.900 0.048 0.000 1.372 16 G CA -0.188 44.910 45.100 -0.004 0.000 0.781 16 G HN 0.148 8.453 8.290 0.025 0.000 0.491 17 H N -2.487 116.610 119.070 0.045 0.000 2.946 17 H HA 0.426 nan 4.556 nan 0.000 0.365 17 H C -1.194 174.221 175.328 0.146 0.000 1.197 17 H CA -0.847 55.244 56.048 0.072 0.000 1.131 17 H CB 0.933 30.742 29.762 0.079 0.000 1.849 17 H HN 0.418 8.400 8.280 -0.496 0.000 0.555 18 H N 0.534 119.665 119.070 0.102 0.000 2.703 18 H HA 0.099 nan 4.556 nan 0.000 0.377 18 H C -1.621 173.757 175.328 0.083 0.000 1.392 18 H CA -0.645 55.431 56.048 0.046 0.000 1.458 18 H CB 0.625 30.417 29.762 0.050 0.000 1.529 18 H HN 0.362 8.854 8.280 0.353 0.000 0.619 19 A N -1.849 120.900 122.820 -0.118 0.000 2.604 19 A HA 0.255 nan 4.320 nan 0.000 0.295 19 A C -2.135 175.333 177.584 -0.193 0.000 1.067 19 A CA -0.585 51.357 52.037 -0.158 0.000 0.683 19 A CB 2.497 21.465 19.000 -0.053 0.000 1.281 19 A HN 0.002 8.103 8.150 -0.080 0.000 0.407 20 V N -3.311 116.502 119.914 -0.168 0.000 2.815 20 V HA 0.580 nan 4.120 nan 0.000 0.314 20 V C -1.788 174.268 176.094 -0.064 0.000 1.064 20 V CA -3.524 58.707 62.300 -0.115 0.000 0.952 20 V CB 0.933 32.687 31.823 -0.115 0.000 1.020 20 V HN 0.503 9.014 8.190 -0.140 -0.405 0.439 21 P HA -0.071 nan 4.420 nan 0.000 0.216 21 P C -0.445 176.841 177.300 -0.024 0.000 1.153 21 P CA 1.956 65.039 63.100 -0.028 0.000 0.844 21 P CB 0.418 32.106 31.700 -0.021 0.000 0.787 22 N N -0.688 117.998 118.700 -0.024 0.000 2.158 22 N HA -0.176 nan 4.740 nan 0.000 0.190 22 N C 0.410 175.909 175.510 -0.019 0.000 1.060 22 N CA 0.604 53.644 53.050 -0.018 0.000 0.872 22 N CB -0.262 38.217 38.487 -0.014 0.000 1.055 22 N HN -0.190 8.151 8.380 -0.028 0.022 0.452 23 G N -0.227 108.560 108.800 -0.022 0.000 2.758 23 G HA2 -0.378 nan 3.960 nan 0.000 0.686 23 G HA3 -0.378 nan 3.960 nan 0.000 0.686 23 G C -1.616 173.278 174.900 -0.009 0.000 1.389 23 G CA -0.257 44.831 45.100 -0.019 0.000 0.845 23 G HN -0.253 8.022 8.290 -0.025 0.000 0.572 24 T N 1.185 115.736 114.554 -0.005 0.000 2.933 24 T HA 0.197 nan 4.350 nan 0.000 0.305 24 T C -0.977 173.723 174.700 -0.000 0.000 1.092 24 T CA -0.728 61.371 62.100 -0.001 0.000 1.008 24 T CB 2.827 71.697 68.868 0.002 0.000 1.102 24 T HN 0.187 8.423 8.240 -0.006 0.000 0.469 25 L N 5.094 126.317 121.223 -0.000 0.000 2.326 25 L HA 0.697 nan 4.340 nan 0.000 0.278 25 L C -0.918 175.952 176.870 0.000 0.000 1.092 25 L CA -0.126 54.714 54.840 -0.001 0.000 0.810 25 L CB 0.392 42.450 42.059 -0.002 0.000 1.153 25 L HN 0.174 8.404 8.230 -0.000 0.000 0.439 26 V N -2.533 117.382 119.914 0.000 0.000 3.102 26 V HA 0.627 nan 4.120 nan 0.000 0.312 26 V C -1.852 174.241 176.094 -0.002 0.000 1.135 26 V CA -3.327 58.974 62.300 0.001 0.000 1.022 26 V CB 3.557 35.382 31.823 0.004 0.000 1.056 26 V HN 0.912 9.102 8.190 -0.000 0.000 0.436 27 K N 0.535 120.933 120.400 -0.004 0.000 2.098 27 K HA 0.663 nan 4.320 nan 0.000 0.257 27 K C -0.391 176.206 176.600 -0.005 0.000 0.999 27 K CA -0.172 56.111 56.287 -0.007 0.000 0.924 27 K CB 1.452 33.945 32.500 -0.012 0.000 1.028 27 K HN 0.354 8.603 8.250 -0.003 0.000 0.466 28 T N 0.922 115.472 114.554 -0.006 0.000 2.778 28 T HA 0.302 nan 4.350 nan 0.000 0.293 28 T C -0.274 174.422 174.700 -0.006 0.000 1.144 28 T CA -0.967 61.131 62.100 -0.005 0.000 1.010 28 T CB 1.952 70.818 68.868 -0.004 0.000 1.325 28 T HN 0.289 8.524 8.240 -0.007 0.000 0.515 29 I N 1.156 121.723 120.570 -0.005 0.000 2.202 29 I HA -0.081 nan 4.170 nan 0.000 0.242 29 I C 1.417 177.531 176.117 -0.006 0.000 1.091 29 I CA 2.165 63.462 61.300 -0.005 0.000 1.368 29 I CB -0.659 37.339 38.000 -0.004 0.000 1.058 29 I HN 0.212 8.420 8.210 -0.004 0.000 0.410 30 T N -5.578 108.973 114.554 -0.005 0.000 3.044 30 T HA 0.130 nan 4.350 nan 0.000 0.250 30 T C -0.339 174.358 174.700 -0.005 0.000 1.081 30 T CA 0.434 62.531 62.100 -0.004 0.000 1.040 30 T CB 0.480 69.346 68.868 -0.004 0.000 0.962 30 T HN -0.129 8.109 8.240 -0.004 0.000 0.506 31 D N 0.313 120.710 120.400 -0.005 0.000 2.581 31 D HA 0.226 nan 4.640 nan 0.000 0.232 31 D C -1.208 175.088 176.300 -0.006 0.000 1.143 31 D CA -1.042 52.956 54.000 -0.005 0.000 0.881 31 D CB 3.270 44.067 40.800 -0.004 0.000 1.500 31 D HN -0.461 7.907 8.370 -0.005 0.000 0.458 32 D N -3.175 117.221 120.400 -0.006 0.000 2.469 32 D HA -0.043 nan 4.640 nan 0.000 0.213 32 D C -0.903 175.393 176.300 -0.007 0.000 1.135 32 D CA 0.208 54.203 54.000 -0.008 0.000 0.834 32 D CB 1.366 42.160 40.800 -0.010 0.000 1.009 32 D HN 0.170 8.537 8.370 -0.006 0.000 0.507 33 Q N -0.807 118.990 119.800 -0.005 0.000 2.414 33 Q HA 0.167 nan 4.340 nan 0.000 0.256 33 Q C -1.724 174.275 176.000 -0.003 0.000 0.974 33 Q CA -0.803 54.998 55.803 -0.004 0.000 0.723 33 Q CB 2.202 30.938 28.738 -0.004 0.000 1.281 33 Q HN -0.504 7.763 8.270 -0.005 0.000 0.470 34 I N 3.191 123.760 120.570 -0.002 0.000 2.569 34 I HA 0.273 nan 4.170 nan 0.000 0.296 34 I C -2.597 173.520 176.117 -0.000 0.000 1.028 34 I CA -2.051 59.249 61.300 -0.001 0.000 1.082 34 I CB 4.093 42.092 38.000 -0.002 0.000 1.264 34 I HN 0.618 8.827 8.210 -0.002 0.000 0.429 35 E N 7.300 127.500 120.200 0.000 0.000 2.227 35 E HA 0.643 nan 4.350 nan 0.000 0.282 35 E C -1.373 175.227 176.600 0.000 0.000 1.015 35 E CA -1.121 55.279 56.400 -0.000 0.000 0.823 35 E CB 1.993 31.692 29.700 -0.001 0.000 1.081 35 E HN 0.069 8.430 8.360 0.001 0.000 0.396 36 V N 0.636 120.550 119.914 0.000 0.000 2.960 36 V HA 0.753 nan 4.120 nan 0.000 0.315 36 V C 0.217 176.310 176.094 -0.003 0.000 1.087 36 V CA -2.937 59.365 62.300 0.003 0.000 0.982 36 V CB 2.427 34.256 31.823 0.009 0.000 1.039 36 V HN 0.661 8.744 8.190 -0.000 0.106 0.437 37 T N 3.805 118.357 114.554 -0.003 0.000 2.685 37 T HA -0.310 nan 4.350 nan 0.000 0.268 37 T C -0.227 174.470 174.700 -0.005 0.000 1.034 37 T CA 4.546 66.630 62.100 -0.027 0.000 1.149 37 T CB 0.018 68.888 68.868 0.004 0.000 0.860 37 T HN 0.662 8.909 8.240 0.011 0.000 0.449 38 N N -2.972 115.738 118.700 0.017 0.000 2.935 38 N HA 0.090 nan 4.740 nan 0.000 0.248 38 N C -2.618 172.904 175.510 0.020 0.000 1.276 38 N CA -0.174 52.887 53.050 0.019 0.000 0.906 38 N CB 2.825 41.332 38.487 0.033 0.000 1.564 38 N HN -0.503 7.865 8.380 0.021 0.024 0.500 39 A N -0.199 122.631 122.820 0.017 0.000 2.583 39 A HA 0.664 nan 4.320 nan 0.000 0.289 39 A C -2.325 175.270 177.584 0.018 0.000 1.151 39 A CA -1.268 50.780 52.037 0.017 0.000 0.695 39 A CB 3.417 22.426 19.000 0.014 0.000 1.290 39 A HN 0.195 8.355 8.150 0.015 0.000 0.419 40 T N -1.428 113.138 114.554 0.020 0.000 2.909 40 T HA 0.260 nan 4.350 nan 0.000 0.299 40 T C -2.383 172.332 174.700 0.026 0.000 1.073 40 T CA -1.034 61.078 62.100 0.020 0.000 0.999 40 T CB 3.005 71.884 68.868 0.018 0.000 1.098 40 T HN 0.375 8.521 8.240 0.022 0.107 0.477 41 E N 5.382 125.597 120.200 0.026 0.000 2.259 41 E HA 0.403 nan 4.350 nan 0.000 0.281 41 E C -0.904 175.724 176.600 0.046 0.000 1.027 41 E CA -0.706 55.715 56.400 0.034 0.000 0.838 41 E CB 0.503 30.220 29.700 0.028 0.000 1.066 41 E HN 0.270 8.643 8.360 0.021 0.000 0.401 42 L N 4.809 126.079 121.223 0.078 0.000 2.664 42 L HA 0.248 nan 4.340 nan 0.000 0.233 42 L C -1.187 175.778 176.870 0.159 0.000 1.113 42 L CA 0.089 54.999 54.840 0.116 0.000 0.896 42 L CB 1.189 43.373 42.059 0.209 0.000 1.163 42 L HN 0.558 8.835 8.230 0.078 0.000 0.497 43 V N -0.884 119.101 119.914 0.119 0.000 2.328 43 V HA 0.172 nan 4.120 nan 0.000 0.278 43 V C -1.383 174.750 176.094 0.064 0.000 1.021 43 V CA -1.903 60.463 62.300 0.110 0.000 0.838 43 V CB -0.127 31.730 31.823 0.057 0.000 0.999 43 V HN -0.693 7.799 8.190 0.083 -0.252 0.447 44 Q N 8.037 127.875 119.800 0.063 0.000 2.293 44 Q HA 0.073 nan 4.340 nan 0.000 0.263 44 Q C -0.318 175.712 176.000 0.050 0.000 1.002 44 Q CA -0.558 55.274 55.803 0.048 0.000 0.910 44 Q CB 0.827 29.592 28.738 0.046 0.000 1.185 44 Q HN 0.686 8.902 8.270 0.078 0.101 0.401 45 S N 5.315 121.040 115.700 0.042 0.000 2.843 45 S HA 0.320 nan 4.470 nan 0.000 0.249 45 S C -1.111 173.515 174.600 0.042 0.000 1.047 45 S CA -0.548 57.677 58.200 0.042 0.000 1.042 45 S CB -0.108 63.109 63.200 0.028 0.000 0.936 45 S HN 0.339 8.670 8.310 0.036 0.000 0.531 46 S N 0.381 116.107 115.700 0.043 0.000 2.543 46 S HA 0.065 nan 4.470 nan 0.000 0.273 46 S C -1.742 172.881 174.600 0.039 0.000 1.152 46 S CA -0.458 57.765 58.200 0.038 0.000 0.910 46 S CB 1.986 65.204 63.200 0.030 0.000 1.105 46 S HN -0.635 7.702 8.310 0.044 0.000 0.465 47 S N 1.343 117.066 115.700 0.039 0.000 2.687 47 S HA 0.329 nan 4.470 nan 0.000 0.283 47 S C 1.073 175.691 174.600 0.031 0.000 1.170 47 S CA -1.678 56.545 58.200 0.038 0.000 1.008 47 S CB 1.424 64.647 63.200 0.040 0.000 1.026 47 S HN -0.021 8.311 8.310 0.037 0.000 0.541 48 T N -0.268 114.304 114.554 0.030 0.000 3.035 48 T HA 0.055 nan 4.350 nan 0.000 0.268 48 T C 1.405 176.119 174.700 0.022 0.000 1.109 48 T CA 0.251 62.366 62.100 0.024 0.000 1.119 48 T CB 0.268 69.151 68.868 0.024 0.000 0.900 48 T HN 0.181 8.441 8.240 0.033 0.000 0.503 49 G N 2.251 111.065 108.800 0.024 0.000 2.176 49 G HA2 -0.409 nan 3.960 nan 0.000 0.253 49 G HA3 -0.409 nan 3.960 nan 0.000 0.253 49 G C -1.333 173.577 174.900 0.018 0.000 0.979 49 G CA -0.103 45.008 45.100 0.020 0.000 0.641 49 G HN -0.122 8.151 8.290 0.028 0.033 0.530 50 K N -0.860 119.552 120.400 0.020 0.000 2.464 50 K HA 0.323 nan 4.320 nan 0.000 0.253 50 K C -1.580 175.033 176.600 0.023 0.000 0.933 50 K CA -1.345 54.953 56.287 0.017 0.000 0.801 50 K CB 3.610 36.119 32.500 0.015 0.000 1.271 50 K HN -0.574 7.632 8.250 0.023 0.057 0.430 51 I N 3.385 123.967 120.570 0.020 0.000 2.322 51 I HA 0.093 nan 4.170 nan 0.000 0.292 51 I C -0.849 175.287 176.117 0.032 0.000 1.060 51 I CA -0.821 60.496 61.300 0.029 0.000 1.309 51 I CB 0.559 38.568 38.000 0.015 0.000 1.415 51 I HN 0.773 8.883 8.210 0.013 0.107 0.492 52 c N 9.344 127.970 118.600 0.044 0.000 2.653 52 c HA -0.107 nan 4.570 nan 0.000 0.421 52 c C 0.345 174.462 174.090 0.045 0.000 1.334 52 c CA 0.567 56.919 56.329 0.039 0.000 1.885 52 c CB -0.968 41.566 42.510 0.040 0.000 2.645 52 c HN 0.127 8.389 8.230 0.054 0.000 0.601 53 N N 3.195 121.913 118.700 0.030 0.000 2.362 53 N HA -0.213 nan 4.740 nan 0.000 0.211 53 N C -0.748 174.779 175.510 0.028 0.000 1.170 53 N CA -0.311 52.758 53.050 0.031 0.000 0.828 53 N CB 0.112 38.610 38.487 0.018 0.000 1.034 53 N HN 0.631 9.024 8.380 0.022 0.000 0.475 54 N N -1.770 116.941 118.700 0.020 0.000 2.446 54 N HA 0.269 nan 4.740 nan 0.000 0.272 54 N C -2.447 173.028 175.510 -0.058 0.000 1.127 54 N CA -1.329 51.711 53.050 -0.017 0.000 0.896 54 N CB 3.439 41.917 38.487 -0.015 0.000 1.658 54 N HN -0.843 7.453 8.380 0.032 0.102 0.483 55 P HA 0.022 nan 4.420 nan 0.000 0.249 55 P C -0.948 176.210 177.300 -0.236 0.000 1.229 55 P CA 0.748 63.724 63.100 -0.208 0.000 0.788 55 P CB 0.264 31.822 31.700 -0.237 0.000 1.072 56 H N -1.622 117.503 119.070 0.091 0.000 2.495 56 H HA 0.173 nan 4.556 nan 0.000 0.350 56 H C -0.795 174.580 175.328 0.078 0.000 1.202 56 H CA -0.988 55.130 56.048 0.117 0.000 1.322 56 H CB 1.395 31.282 29.762 0.209 0.000 1.544 56 H HN -0.177 7.980 8.280 -0.119 0.052 0.565 57 R N 2.141 122.762 120.500 0.202 0.000 2.308 57 R HA 0.065 nan 4.340 nan 0.000 0.325 57 R C -0.877 175.504 176.300 0.134 0.000 1.161 57 R CA -0.589 55.593 56.100 0.136 0.000 1.022 57 R CB -0.348 30.026 30.300 0.124 0.000 1.091 57 R HN 0.100 8.874 8.270 0.238 -0.361 0.497 58 I N 6.317 126.939 120.570 0.088 0.000 2.371 58 I HA 0.120 nan 4.170 nan 0.000 0.290 58 I C -1.147 174.977 176.117 0.011 0.000 1.028 58 I CA -0.687 60.632 61.300 0.032 0.000 1.345 58 I CB 0.770 38.775 38.000 0.009 0.000 1.407 58 I HN 0.062 8.319 8.210 0.077 0.000 0.501 59 L N 9.840 131.036 121.223 -0.044 0.000 2.276 59 L HA 0.324 nan 4.340 nan 0.000 0.286 59 L C -2.236 174.413 176.870 -0.368 0.000 1.024 59 L CA -1.527 53.243 54.840 -0.115 0.000 0.826 59 L CB 2.746 44.778 42.059 -0.044 0.000 1.211 59 L HN 0.624 8.811 8.230 -0.072 0.000 0.422 60 D N 6.618 126.884 120.400 -0.224 0.000 2.317 60 D HA 0.184 nan 4.640 nan 0.000 0.252 60 D C 0.558 176.693 176.300 -0.276 0.000 1.174 60 D CA -0.382 53.469 54.000 -0.248 0.000 0.866 60 D CB 1.332 42.069 40.800 -0.106 0.000 1.127 60 D HN 0.321 8.625 8.370 -0.109 0.000 0.467 61 G N 4.150 112.638 108.800 -0.520 0.000 2.744 61 G HA2 -0.082 nan 3.960 nan 0.000 0.211 61 G HA3 -0.082 nan 3.960 nan 0.000 0.211 61 G C 0.375 175.277 174.900 0.002 0.000 1.143 61 G CA 0.030 44.829 45.100 -0.503 0.000 0.788 61 G HN 0.371 8.350 8.290 -0.518 0.000 0.534 62 I N -0.256 120.333 120.570 0.032 0.000 4.907 62 I HA -0.681 nan 4.170 nan 0.000 0.038 62 I C -1.159 175.010 176.117 0.086 0.000 0.635 62 I CA 2.055 63.404 61.300 0.082 0.000 0.210 62 I CB -1.987 36.096 38.000 0.137 0.000 0.322 62 I HN 0.116 8.565 8.210 -0.044 -0.266 0.151 63 D N 0.883 121.364 120.400 0.135 0.000 2.491 63 D HA 0.078 nan 4.640 nan 0.000 0.228 63 D C -0.693 175.613 176.300 0.011 0.000 1.183 63 D CA -1.249 52.826 54.000 0.126 0.000 0.827 63 D CB -0.995 39.975 40.800 0.284 0.000 0.989 63 D HN -0.065 8.409 8.370 0.174 0.000 0.494 64 c N -0.377 118.195 118.600 -0.047 0.000 2.456 64 c HA 0.543 nan 4.570 nan 0.000 0.325 64 c C -0.193 173.818 174.090 -0.131 0.000 1.217 64 c CA -0.770 55.448 56.329 -0.185 0.000 1.687 64 c CB 2.182 44.510 42.510 -0.304 0.000 2.270 64 c HN -0.293 7.854 8.230 -0.001 0.083 0.499 65 T N -0.311 114.174 114.554 -0.114 0.000 2.874 65 T HA 0.327 nan 4.350 nan 0.000 0.281 65 T C 0.722 175.245 174.700 -0.295 0.000 0.994 65 T CA -1.607 60.434 62.100 -0.100 0.000 1.015 65 T CB 1.551 70.407 68.868 -0.021 0.000 1.028 65 T HN 0.249 8.428 8.240 -0.103 0.000 0.523 66 L N 0.841 121.730 121.223 -0.556 0.000 2.046 66 L HA -0.180 nan 4.340 nan 0.000 0.208 66 L C 1.109 177.606 176.870 -0.621 0.000 1.077 66 L CA 3.299 57.534 54.840 -1.009 0.000 0.747 66 L CB 0.062 41.326 42.059 -1.325 0.000 0.896 66 L HN -0.090 8.138 8.230 -0.445 -0.265 0.432 67 I N -2.026 118.276 120.570 -0.446 0.000 2.226 67 I HA -0.496 nan 4.170 nan 0.000 0.245 67 I C 2.018 177.958 176.117 -0.294 0.000 1.100 67 I CA 2.653 63.721 61.300 -0.387 0.000 1.374 67 I CB -1.607 36.201 38.000 -0.320 0.000 1.057 67 I HN -0.134 7.844 8.210 -0.387 0.000 0.413 68 D N -0.076 120.224 120.400 -0.168 0.000 2.144 68 D HA -0.263 nan 4.640 nan 0.000 0.199 68 D C 2.349 178.547 176.300 -0.169 0.000 0.984 68 D CA 3.637 57.569 54.000 -0.113 0.000 0.834 68 D CB -0.410 40.366 40.800 -0.040 0.000 0.955 68 D HN -0.688 7.615 8.370 -0.112 0.000 0.465 69 A N -0.311 122.351 122.820 -0.263 0.000 1.933 69 A HA -0.209 nan 4.320 nan 0.000 0.218 69 A C 1.598 179.098 177.584 -0.140 0.000 1.175 69 A CA 2.940 54.847 52.037 -0.218 0.000 0.628 69 A CB -0.458 18.286 19.000 -0.426 0.000 0.814 69 A HN -0.302 7.579 8.150 -0.331 0.071 0.444 70 L N -1.954 119.113 121.223 -0.261 0.000 2.005 70 L HA -0.230 nan 4.340 nan 0.000 0.207 70 L C 1.468 178.247 176.870 -0.152 0.000 1.072 70 L CA 2.852 57.516 54.840 -0.292 0.000 0.744 70 L CB 0.037 41.787 42.059 -0.515 0.000 0.895 70 L HN -0.415 7.521 8.230 -0.353 0.083 0.433 71 L N -5.030 116.048 121.223 -0.242 0.000 2.141 71 L HA -0.276 nan 4.340 nan 0.000 0.209 71 L C 0.899 177.757 176.870 -0.020 0.000 1.094 71 L CA 1.887 56.571 54.840 -0.260 0.000 0.763 71 L CB 0.455 42.114 42.059 -0.668 0.000 0.908 71 L HN 0.155 8.201 8.230 -0.307 0.000 0.437 72 G N -5.210 103.612 108.800 0.038 0.000 2.288 72 G HA2 -0.465 nan 3.960 nan 0.000 0.205 72 G HA3 -0.465 nan 3.960 nan 0.000 0.205 72 G C -1.599 173.375 174.900 0.123 0.000 1.071 72 G CA -0.666 44.480 45.100 0.077 0.000 0.788 72 G HN -0.052 8.211 8.290 -0.024 0.013 0.491 73 D N 1.909 122.395 120.400 0.145 0.000 2.533 73 D HA 0.021 nan 4.640 nan 0.000 0.236 73 D C -0.228 176.078 176.300 0.010 0.000 1.137 73 D CA -0.786 53.245 54.000 0.052 0.000 0.867 73 D CB 0.783 41.636 40.800 0.089 0.000 1.170 73 D HN -0.627 7.816 8.370 0.122 0.000 0.474 74 P HA -0.334 nan 4.420 nan 0.000 0.219 74 P C 1.167 178.519 177.300 0.087 0.000 1.161 74 P CA 2.767 65.897 63.100 0.049 0.000 0.909 74 P CB -0.066 31.668 31.700 0.056 0.000 0.793 75 H N -4.761 114.325 119.070 0.026 0.000 2.559 75 H HA -0.010 nan 4.556 nan 0.000 0.273 75 H C 0.832 176.192 175.328 0.054 0.000 1.000 75 H CA 2.231 58.303 56.048 0.039 0.000 1.195 75 H CB -0.872 28.913 29.762 0.038 0.000 1.368 75 H HN -0.100 8.608 8.280 0.265 -0.269 0.592 76 c N 0.331 118.788 118.600 -0.239 0.000 2.884 76 c HA 0.283 nan 4.570 nan 0.000 0.287 76 c C 0.381 174.538 174.090 0.111 0.000 1.310 76 c CA -0.962 55.329 56.329 -0.064 0.000 1.725 76 c CB -0.855 41.559 42.510 -0.161 0.000 2.060 76 c HN 0.109 8.053 8.230 -0.165 0.186 0.618 77 D N 2.157 122.583 120.400 0.042 0.000 2.309 77 D HA -0.160 nan 4.640 nan 0.000 0.212 77 D C 1.711 178.020 176.300 0.015 0.000 0.968 77 D CA 3.310 57.337 54.000 0.045 0.000 0.882 77 D CB -0.369 40.449 40.800 0.030 0.000 0.918 77 D HN 0.154 8.373 8.370 0.022 0.164 0.503 78 V N -0.878 118.995 119.914 -0.069 0.000 2.380 78 V HA -0.316 nan 4.120 nan 0.000 0.251 78 V C 1.728 177.654 176.094 -0.279 0.000 1.063 78 V CA 2.869 65.017 62.300 -0.253 0.000 1.055 78 V CB -0.522 30.986 31.823 -0.524 0.000 0.657 78 V HN -0.274 7.836 8.190 -0.047 0.051 0.455 79 F N -4.012 115.949 119.950 0.019 0.000 2.804 79 F HA 0.074 nan 4.527 nan 0.000 0.303 79 F C 0.020 175.878 175.800 0.096 0.000 1.154 79 F CA 0.192 58.231 58.000 0.065 0.000 1.401 79 F CB -0.543 38.502 39.000 0.074 0.000 1.106 79 F HN -0.424 7.949 8.300 0.180 0.035 0.568 80 Q N 0.060 119.972 119.800 0.186 0.000 2.330 80 Q HA -0.290 nan 4.340 nan 0.000 0.279 80 Q C 0.053 176.155 176.000 0.170 0.000 1.024 80 Q CA 1.458 57.362 55.803 0.167 0.000 0.900 80 Q CB -0.050 28.747 28.738 0.098 0.000 1.221 80 Q HN -0.677 7.588 8.270 0.110 0.071 0.396 81 N N -1.481 117.339 118.700 0.200 0.000 2.713 81 N HA -0.463 nan 4.740 nan 0.000 0.251 81 N C -0.908 174.708 175.510 0.176 0.000 1.117 81 N CA 1.458 54.609 53.050 0.168 0.000 0.770 81 N CB -1.221 37.327 38.487 0.103 0.000 1.137 81 N HN 0.591 9.117 8.380 0.243 0.000 0.566 82 E N -1.656 118.703 120.200 0.265 0.000 2.369 82 E HA 0.127 nan 4.350 nan 0.000 0.255 82 E C -0.906 175.895 176.600 0.334 0.000 1.172 82 E CA -0.831 55.755 56.400 0.310 0.000 0.932 82 E CB 1.770 31.729 29.700 0.431 0.000 1.040 82 E HN -0.381 8.105 8.360 0.308 0.058 0.454 83 T N -4.339 110.395 114.554 0.300 0.000 2.841 83 T HA 0.905 nan 4.350 nan 0.000 0.296 83 T C -1.476 173.385 174.700 0.267 0.000 1.166 83 T CA -1.748 60.390 62.100 0.064 0.000 1.007 83 T CB 2.284 71.105 68.868 -0.078 0.000 1.253 83 T HN -0.166 8.257 8.240 0.305 0.000 0.511 84 W N -2.715 118.630 121.300 0.076 0.000 3.161 84 W HA 0.372 nan 4.660 nan 0.000 0.314 84 W C -2.070 174.473 176.519 0.040 0.000 1.245 84 W CA -0.358 57.025 57.345 0.063 0.000 1.191 84 W CB 1.271 30.789 29.460 0.096 0.000 1.392 84 W HN -0.034 7.692 8.180 -0.757 0.000 0.568 85 D N -0.715 119.803 120.400 0.196 0.000 2.277 85 D HA 0.180 nan 4.640 nan 0.000 0.209 85 D C -0.797 175.545 176.300 0.070 0.000 0.970 85 D CA 2.398 56.479 54.000 0.135 0.000 0.874 85 D CB 2.351 43.271 40.800 0.200 0.000 0.982 85 D HN 0.319 8.718 8.370 0.230 0.109 0.504 86 L N -2.664 118.638 121.223 0.132 0.000 2.541 86 L HA 0.324 nan 4.340 nan 0.000 0.266 86 L C -2.831 174.034 176.870 -0.008 0.000 0.966 86 L CA 0.290 55.065 54.840 -0.108 0.000 0.871 86 L CB 2.785 44.555 42.059 -0.482 0.000 1.232 86 L HN -0.573 7.793 8.230 0.227 0.000 0.408 87 F N 8.822 128.567 119.950 -0.341 0.000 2.420 87 F HA 0.459 nan 4.527 nan 0.000 0.352 87 F C -1.903 173.687 175.800 -0.350 0.000 1.108 87 F CA -1.105 56.545 58.000 -0.584 0.000 1.162 87 F CB 1.959 40.261 39.000 -1.164 0.000 1.118 87 F HN 0.353 8.641 8.300 -0.019 0.000 0.510 88 V N 8.911 128.575 119.914 -0.415 0.000 2.383 88 V HA 0.218 nan 4.120 nan 0.000 0.275 88 V C -1.492 174.480 176.094 -0.203 0.000 1.036 88 V CA -1.010 61.157 62.300 -0.222 0.000 0.889 88 V CB 0.012 31.721 31.823 -0.191 0.000 0.985 88 V HN 0.845 8.625 8.190 -0.685 0.000 0.459 89 E N 7.791 127.971 120.200 -0.034 0.000 2.197 89 E HA 0.418 nan 4.350 nan 0.000 0.281 89 E C -1.241 175.348 176.600 -0.017 0.000 0.995 89 E CA -0.774 55.632 56.400 0.011 0.000 0.808 89 E CB 2.405 32.133 29.700 0.048 0.000 1.093 89 E HN 0.556 8.798 8.360 -0.017 0.108 0.394 90 R N 3.066 123.558 120.500 -0.012 0.000 2.598 90 R HA 0.376 nan 4.340 nan 0.000 0.279 90 R C 1.734 178.046 176.300 0.019 0.000 0.984 90 R CA -2.853 53.247 56.100 -0.000 0.000 0.999 90 R CB 1.205 31.509 30.300 0.007 0.000 1.114 90 R HN 0.639 8.904 8.270 -0.008 0.000 0.493 91 S N 4.089 119.800 115.700 0.019 0.000 2.442 91 S HA -0.211 nan 4.470 nan 0.000 0.236 91 S C 0.799 175.425 174.600 0.044 0.000 1.007 91 S CA 3.063 61.277 58.200 0.023 0.000 0.965 91 S CB -0.234 62.976 63.200 0.016 0.000 0.773 91 S HN 0.609 9.406 8.310 0.012 -0.480 0.504 92 K N -0.859 119.579 120.400 0.062 0.000 2.459 92 K HA 0.058 nan 4.320 nan 0.000 0.193 92 K C -0.096 176.610 176.600 0.177 0.000 1.030 92 K CA -1.107 55.242 56.287 0.103 0.000 1.026 92 K CB -0.259 32.301 32.500 0.100 0.000 0.809 92 K HN -0.149 8.082 8.250 0.051 0.050 0.504 93 A N 0.557 123.455 122.820 0.131 0.000 2.483 93 A HA -0.020 nan 4.320 nan 0.000 0.238 93 A C -1.254 176.439 177.584 0.182 0.000 1.070 93 A CA 0.857 52.967 52.037 0.121 0.000 0.770 93 A CB 0.546 19.571 19.000 0.042 0.000 1.008 93 A HN -0.599 7.532 8.150 0.084 0.070 0.497 94 F N 1.066 121.086 119.950 0.117 0.000 2.613 94 F HA 0.335 nan 4.527 nan 0.000 0.310 94 F C -2.125 173.766 175.800 0.151 0.000 1.085 94 F CA -1.977 56.062 58.000 0.064 0.000 0.945 94 F CB 2.777 41.764 39.000 -0.021 0.000 1.298 94 F HN 0.039 8.152 8.300 -0.311 0.000 0.455 95 S N -0.564 115.245 115.700 0.181 0.000 2.608 95 S HA 0.104 nan 4.470 nan 0.000 0.291 95 S C -1.507 173.243 174.600 0.251 0.000 1.146 95 S CA -0.415 57.900 58.200 0.191 0.000 1.043 95 S CB 1.599 64.916 63.200 0.194 0.000 1.037 95 S HN -0.134 8.307 8.310 0.219 0.000 0.520 96 N N 1.788 120.619 118.700 0.218 0.000 2.581 96 N HA 0.117 nan 4.740 nan 0.000 0.274 96 N C -2.583 172.986 175.510 0.100 0.000 1.629 96 N CA 0.352 53.511 53.050 0.182 0.000 0.884 96 N CB 0.801 39.433 38.487 0.242 0.000 1.423 96 N HN 0.251 9.119 8.380 0.240 -0.343 0.507 97 c N -3.250 115.388 118.600 0.062 0.000 3.299 97 c HA 0.304 nan 4.570 nan 0.000 0.366 97 c C -1.701 172.377 174.090 -0.020 0.000 3.078 97 c CA -2.115 54.155 56.329 -0.099 0.000 1.335 97 c CB 2.774 45.030 42.510 -0.423 0.000 3.510 97 c HN -0.292 8.019 8.230 0.135 0.000 0.476 98 Y N 2.278 122.449 120.300 -0.216 0.000 2.717 98 Y HA -0.074 nan 4.550 nan 0.000 0.330 98 Y C -2.049 173.981 175.900 0.216 0.000 1.217 98 Y CA -0.513 57.608 58.100 0.035 0.000 1.506 98 Y CB 0.119 38.618 38.460 0.065 0.000 1.268 98 Y HN 0.137 8.181 8.280 -0.392 0.000 0.561 99 P HA -0.027 nan 4.420 nan 0.000 0.262 99 P C -2.166 175.328 177.300 0.324 0.000 1.199 99 P CA 0.374 63.546 63.100 0.120 0.000 0.763 99 P CB -0.021 31.640 31.700 -0.065 0.000 0.790 100 Y N 0.808 121.199 120.300 0.151 0.000 2.605 100 Y HA 0.743 nan 4.550 nan 0.000 0.343 100 Y C -2.254 173.657 175.900 0.018 0.000 1.036 100 Y CA -2.885 55.268 58.100 0.088 0.000 1.065 100 Y CB 3.377 41.834 38.460 -0.005 0.000 1.288 100 Y HN -0.368 7.852 8.280 -0.100 0.000 0.481 101 D N -2.497 117.953 120.400 0.084 0.000 2.581 101 D HA 0.145 nan 4.640 nan 0.000 0.232 101 D C -2.246 174.102 176.300 0.081 0.000 1.143 101 D CA -1.432 52.549 54.000 -0.031 0.000 0.881 101 D CB 3.815 44.581 40.800 -0.057 0.000 1.500 101 D HN 0.257 8.734 8.370 0.180 0.000 0.458 102 V N -0.597 119.363 119.914 0.077 0.000 2.409 102 V HA 0.346 nan 4.120 nan 0.000 0.290 102 V C -0.719 175.362 176.094 -0.022 0.000 1.017 102 V CA -2.938 59.375 62.300 0.021 0.000 0.841 102 V CB 1.302 33.226 31.823 0.168 0.000 1.003 102 V HN 0.326 8.540 8.190 0.040 0.000 0.426 103 P HA -0.182 nan 4.420 nan 0.000 0.214 103 P C -0.455 176.856 177.300 0.019 0.000 1.169 103 P CA 2.274 65.335 63.100 -0.066 0.000 0.908 103 P CB 0.457 32.093 31.700 -0.108 0.000 0.791 104 D N -3.927 116.506 120.400 0.055 0.000 2.736 104 D HA 0.147 nan 4.640 nan 0.000 0.293 104 D C -0.069 176.292 176.300 0.101 0.000 1.241 104 D CA -2.329 51.733 54.000 0.103 0.000 0.965 104 D CB -0.798 40.092 40.800 0.150 0.000 0.992 104 D HN -0.244 8.149 8.370 0.037 0.000 0.510 105 Y N 5.841 126.119 120.300 -0.036 0.000 2.102 105 Y HA -0.626 nan 4.550 nan 0.000 0.280 105 Y C 0.139 175.992 175.900 -0.079 0.000 1.178 105 Y CA 4.442 62.503 58.100 -0.065 0.000 1.146 105 Y CB 0.099 38.520 38.460 -0.065 0.000 0.968 105 Y HN -0.574 7.769 8.280 0.196 0.054 0.504 106 A N -3.475 119.432 122.820 0.146 0.000 1.917 106 A HA -0.414 nan 4.320 nan 0.000 0.219 106 A C 2.387 179.936 177.584 -0.059 0.000 1.182 106 A CA 3.169 55.235 52.037 0.050 0.000 0.633 106 A CB -1.330 17.710 19.000 0.067 0.000 0.819 106 A HN 0.466 8.737 8.150 0.205 0.003 0.448 107 S N -0.499 115.175 115.700 -0.044 0.000 2.395 107 S HA -0.151 nan 4.470 nan 0.000 0.225 107 S C 1.748 176.183 174.600 -0.274 0.000 1.027 107 S CA 3.391 61.537 58.200 -0.090 0.000 0.965 107 S CB 0.153 63.373 63.200 0.033 0.000 0.812 107 S HN -0.518 8.010 8.310 0.018 -0.207 0.482 108 L N 2.596 123.611 121.223 -0.347 0.000 2.046 108 L HA -0.317 nan 4.340 nan 0.000 0.208 108 L C 0.736 177.286 176.870 -0.533 0.000 1.077 108 L CA 3.135 57.623 54.840 -0.585 0.000 0.747 108 L CB -0.329 41.428 42.059 -0.504 0.000 0.896 108 L HN 0.026 8.130 8.230 -0.210 0.000 0.432 109 R N -1.637 118.548 120.500 -0.525 0.000 2.091 109 R HA -0.487 nan 4.340 nan 0.000 0.238 109 R C 2.087 178.192 176.300 -0.326 0.000 1.136 109 R CA 3.840 59.653 56.100 -0.478 0.000 0.959 109 R CB -0.323 29.701 30.300 -0.459 0.000 0.856 109 R HN 0.481 8.418 8.270 -0.555 0.000 0.437 110 S N -0.424 115.125 115.700 -0.251 0.000 2.348 110 S HA -0.287 nan 4.470 nan 0.000 0.221 110 S C 1.987 176.478 174.600 -0.181 0.000 1.033 110 S CA 3.273 61.371 58.200 -0.170 0.000 1.010 110 S CB -0.206 62.921 63.200 -0.121 0.000 0.891 110 S HN -0.672 7.412 8.310 -0.248 0.077 0.442 111 L N 1.159 122.219 121.223 -0.271 0.000 1.997 111 L HA -0.459 nan 4.340 nan 0.000 0.216 111 L C 2.032 178.755 176.870 -0.244 0.000 1.074 111 L CA 3.694 58.350 54.840 -0.308 0.000 0.763 111 L CB 0.126 41.850 42.059 -0.558 0.000 0.890 111 L HN 0.032 8.070 8.230 -0.321 0.000 0.434 112 V N -2.320 117.422 119.914 -0.286 0.000 2.307 112 V HA -0.486 nan 4.120 nan 0.000 0.245 112 V C 1.702 177.792 176.094 -0.006 0.000 1.045 112 V CA 4.167 66.349 62.300 -0.197 0.000 1.024 112 V CB -0.998 30.637 31.823 -0.314 0.000 0.651 112 V HN -0.290 7.677 8.190 -0.370 0.000 0.449 113 A N -1.119 121.675 122.820 -0.043 0.000 1.892 113 A HA -0.375 nan 4.320 nan 0.000 0.218 113 A C 2.062 179.775 177.584 0.214 0.000 1.188 113 A CA 3.596 55.700 52.037 0.112 0.000 0.631 113 A CB -0.599 18.380 19.000 -0.035 0.000 0.822 113 A HN 0.238 8.220 8.150 -0.167 0.068 0.447 114 S N -4.313 111.419 115.700 0.053 0.000 2.501 114 S HA -0.154 nan 4.470 nan 0.000 0.220 114 S C 1.781 176.358 174.600 -0.040 0.000 0.997 114 S CA 2.636 60.853 58.200 0.029 0.000 0.919 114 S CB -0.255 62.948 63.200 0.006 0.000 0.778 114 S HN 0.145 8.448 8.310 -0.012 0.000 0.523 115 S N 1.769 117.426 115.700 -0.072 0.000 2.368 115 S HA -0.223 nan 4.470 nan 0.000 0.225 115 S C 1.421 175.865 174.600 -0.259 0.000 1.030 115 S CA 1.740 59.865 58.200 -0.126 0.000 0.999 115 S CB -0.129 63.004 63.200 -0.113 0.000 0.844 115 S HN -0.738 7.441 8.310 -0.055 0.098 0.459 116 G N -0.343 108.200 108.800 -0.428 0.000 2.143 116 G HA2 -0.317 nan 3.960 nan 0.000 0.249 116 G HA3 -0.317 nan 3.960 nan 0.000 0.249 116 G C -2.432 171.630 174.900 -1.397 0.000 0.981 116 G CA 0.451 44.865 45.100 -1.144 0.000 0.665 116 G HN -0.230 7.949 8.290 -0.185 0.000 0.528 117 T N -1.470 112.609 114.554 -0.791 0.000 2.933 117 T HA 0.535 nan 4.350 nan 0.000 0.305 117 T C -1.575 173.110 174.700 -0.024 0.000 1.092 117 T CA -0.972 60.884 62.100 -0.408 0.000 1.008 117 T CB 1.840 70.578 68.868 -0.217 0.000 1.102 117 T HN -0.944 6.962 8.240 -0.489 0.040 0.469 118 L N 3.976 125.316 121.223 0.196 0.000 2.910 118 L HA 0.344 nan 4.340 nan 0.000 0.252 118 L C -0.424 176.703 176.870 0.428 0.000 1.195 118 L CA -1.089 53.983 54.840 0.388 0.000 1.003 118 L CB 0.642 42.944 42.059 0.406 0.000 1.328 118 L HN 0.588 8.922 8.230 0.173 0.000 0.540 119 E N 0.955 121.295 120.200 0.233 0.000 2.606 119 E HA -0.301 nan 4.350 nan 0.000 0.248 119 E C -1.695 174.960 176.600 0.091 0.000 1.005 119 E CA 1.349 57.822 56.400 0.121 0.000 0.946 119 E CB -0.032 29.674 29.700 0.010 0.000 0.928 119 E HN -0.545 7.834 8.360 0.150 0.071 0.494 120 F N 6.805 126.640 119.950 -0.191 0.000 2.469 120 F HA 0.580 nan 4.527 nan 0.000 0.332 120 F C -1.332 174.228 175.800 -0.400 0.000 1.103 120 F CA -1.184 56.543 58.000 -0.455 0.000 0.979 120 F CB 2.544 41.228 39.000 -0.527 0.000 1.137 120 F HN -0.175 8.498 8.300 0.115 -0.304 0.463 121 I N 7.133 126.964 120.570 -1.230 0.000 2.441 121 I HA 0.245 nan 4.170 nan 0.000 0.295 121 I C -1.131 174.333 176.117 -1.089 0.000 0.994 121 I CA -2.343 58.365 61.300 -0.988 0.000 1.144 121 I CB 2.148 39.391 38.000 -1.262 0.000 1.314 121 I HN 0.826 7.989 8.210 -1.746 0.000 0.445 122 T N 7.751 122.020 114.554 -0.475 0.000 2.845 122 T HA 0.223 nan 4.350 nan 0.000 0.288 122 T C -1.069 173.577 174.700 -0.091 0.000 0.980 122 T CA -0.553 61.432 62.100 -0.191 0.000 1.071 122 T CB 0.599 69.503 68.868 0.060 0.000 0.941 122 T HN 0.216 8.279 8.240 -0.295 0.000 0.487 123 E N 5.347 125.581 120.200 0.058 0.000 2.263 123 E HA 0.305 nan 4.350 nan 0.000 0.264 123 E C -0.052 176.558 176.600 0.016 0.000 0.923 123 E CA -1.542 54.868 56.400 0.016 0.000 0.802 123 E CB 3.075 32.771 29.700 -0.007 0.000 1.228 123 E HN 0.339 8.714 8.360 0.201 0.106 0.417 124 G N 1.701 110.431 108.800 -0.117 0.000 3.213 124 G HA2 0.112 nan 3.960 nan 0.000 0.263 124 G HA3 0.112 nan 3.960 nan 0.000 0.263 124 G C -0.784 173.991 174.900 -0.208 0.000 0.829 124 G CA -0.389 44.654 45.100 -0.094 0.000 1.983 124 G HN 0.503 8.699 8.290 -0.157 0.000 0.616 125 F N 2.616 122.523 119.950 -0.072 0.000 2.484 125 F HA -0.098 nan 4.527 nan 0.000 0.360 125 F C -0.055 175.440 175.800 -0.508 0.000 1.101 125 F CA 0.852 58.655 58.000 -0.328 0.000 1.251 125 F CB 1.008 39.867 39.000 -0.235 0.000 1.132 125 F HN -0.590 7.842 8.300 0.290 0.042 0.570 126 T N 5.867 120.115 114.554 -0.509 0.000 2.821 126 T HA 0.167 nan 4.350 nan 0.000 0.307 126 T C -0.895 173.495 174.700 -0.516 0.000 1.034 126 T CA -0.459 61.413 62.100 -0.381 0.000 0.953 126 T CB 0.095 68.835 68.868 -0.213 0.000 0.968 126 T HN 0.065 7.986 8.240 -0.532 0.000 0.462 127 W N 7.293 128.629 121.300 0.059 0.000 2.317 127 W HA 0.148 nan 4.660 nan 0.000 0.327 127 W C -0.170 176.336 176.519 -0.021 0.000 1.036 127 W CA -1.355 55.998 57.345 0.013 0.000 1.419 127 W CB 0.044 29.501 29.460 -0.005 0.000 1.253 127 W HN 0.289 8.440 8.180 -0.050 0.000 0.392 128 T N -0.683 113.928 114.554 0.095 0.000 2.744 128 T HA 0.264 nan 4.350 nan 0.000 0.291 128 T C 0.544 175.261 174.700 0.030 0.000 0.957 128 T CA -0.738 61.389 62.100 0.045 0.000 1.002 128 T CB 0.030 68.904 68.868 0.010 0.000 0.919 128 T HN 0.210 8.492 8.240 0.070 0.000 0.468 129 G N 4.151 112.954 108.800 0.006 0.000 2.179 129 G HA2 -0.302 nan 3.960 nan 0.000 0.220 129 G HA3 -0.302 nan 3.960 nan 0.000 0.220 129 G C -2.267 172.582 174.900 -0.084 0.000 0.990 129 G CA 0.112 45.198 45.100 -0.024 0.000 0.646 129 G HN 0.583 8.881 8.290 0.013 0.000 0.517 130 V N -5.940 113.912 119.914 -0.104 0.000 3.074 130 V HA 0.730 nan 4.120 nan 0.000 0.314 130 V C -0.883 175.146 176.094 -0.108 0.000 1.117 130 V CA -3.216 58.964 62.300 -0.200 0.000 1.014 130 V CB 2.312 33.897 31.823 -0.397 0.000 1.057 130 V HN -0.761 7.409 8.190 -0.034 0.000 0.438 131 T N 4.208 118.685 114.554 -0.128 0.000 2.806 131 T HA 0.325 nan 4.350 nan 0.000 0.290 131 T C -0.807 173.826 174.700 -0.112 0.000 0.966 131 T CA 0.019 62.057 62.100 -0.103 0.000 1.060 131 T CB 0.547 69.338 68.868 -0.127 0.000 0.927 131 T HN 0.375 8.413 8.240 -0.155 0.109 0.485 132 Q N 4.410 124.171 119.800 -0.064 0.000 2.194 132 Q HA 0.331 nan 4.340 nan 0.000 0.245 132 Q C -0.055 175.905 176.000 -0.067 0.000 0.993 132 Q CA -0.612 55.161 55.803 -0.050 0.000 0.930 132 Q CB 2.004 30.769 28.738 0.045 0.000 1.238 132 Q HN 0.242 8.489 8.270 -0.039 0.000 0.486 133 N N -4.072 114.606 118.700 -0.037 0.000 2.741 133 N HA -0.404 nan 4.740 nan 0.000 0.250 133 N C -0.182 175.273 175.510 -0.091 0.000 1.115 133 N CA 0.677 53.716 53.050 -0.017 0.000 0.724 133 N CB -1.168 37.327 38.487 0.013 0.000 1.090 133 N HN 0.295 8.971 8.380 -0.025 -0.310 0.558 134 G N -0.802 107.864 108.800 -0.223 0.000 2.484 134 G HA2 -0.145 nan 3.960 nan 0.000 0.235 134 G HA3 -0.145 nan 3.960 nan 0.000 0.235 134 G C -0.894 173.848 174.900 -0.263 0.000 1.282 134 G CA 0.242 45.076 45.100 -0.445 0.000 0.857 134 G HN -0.453 7.676 8.290 -0.214 0.033 0.571 135 G N -0.653 108.034 108.800 -0.188 0.000 2.827 135 G HA2 0.514 nan 3.960 nan 0.000 0.296 135 G HA3 0.514 nan 3.960 nan 0.000 0.296 135 G C -2.528 172.520 174.900 0.247 0.000 1.362 135 G CA -0.547 44.651 45.100 0.164 0.000 0.809 135 G HN -0.405 7.690 8.290 -0.326 0.000 0.522 136 S N -3.510 112.423 115.700 0.387 0.000 2.570 136 S HA 0.302 nan 4.470 nan 0.000 0.270 136 S C -0.630 174.101 174.600 0.218 0.000 1.149 136 S CA -1.550 56.869 58.200 0.365 0.000 0.837 136 S CB 1.825 65.441 63.200 0.694 0.000 1.124 136 S HN 0.262 8.758 8.310 0.388 0.046 0.465 137 N N 2.606 121.388 118.700 0.137 0.000 2.512 137 N HA -0.121 nan 4.740 nan 0.000 0.183 137 N C 0.432 175.970 175.510 0.046 0.000 1.073 137 N CA 1.672 54.766 53.050 0.073 0.000 0.911 137 N CB -0.351 38.161 38.487 0.042 0.000 0.964 137 N HN 0.524 8.987 8.380 0.139 0.000 0.447 138 A N -2.430 120.416 122.820 0.043 0.000 2.169 138 A HA 0.008 nan 4.320 nan 0.000 0.212 138 A C -0.508 177.081 177.584 0.008 0.000 1.153 138 A CA 0.834 52.856 52.037 -0.025 0.000 0.756 138 A CB 0.316 19.228 19.000 -0.146 0.000 0.813 138 A HN -0.237 7.929 8.150 0.091 0.038 0.471 139 c N -1.928 116.709 118.600 0.061 0.000 3.276 139 c HA 0.250 nan 4.570 nan 0.000 0.226 139 c C -1.411 172.701 174.090 0.037 0.000 1.502 139 c CA -2.064 54.266 56.329 0.002 0.000 1.488 139 c CB -1.554 40.918 42.510 -0.063 0.000 2.014 139 c HN -0.519 7.606 8.230 0.119 0.176 0.492 140 K N 2.981 123.405 120.400 0.040 0.000 2.436 140 K HA -0.196 nan 4.320 nan 0.000 0.282 140 K C -0.978 175.650 176.600 0.048 0.000 1.044 140 K CA 0.498 56.814 56.287 0.048 0.000 1.028 140 K CB 0.165 32.690 32.500 0.041 0.000 0.919 140 K HN 0.006 8.276 8.250 0.033 0.000 0.474 141 R N 7.970 128.501 120.500 0.052 0.000 2.239 141 R HA 0.082 nan 4.340 nan 0.000 0.332 141 R C -0.126 176.202 176.300 0.046 0.000 0.988 141 R CA -1.055 55.075 56.100 0.050 0.000 0.859 141 R CB 0.700 31.032 30.300 0.054 0.000 1.148 141 R HN -0.146 8.062 8.270 0.057 0.096 0.482 142 G N 8.101 116.928 108.800 0.045 0.000 2.591 142 G HA2 -0.359 nan 3.960 nan 0.000 0.298 142 G HA3 -0.359 nan 3.960 nan 0.000 0.298 142 G C -1.686 173.235 174.900 0.035 0.000 1.195 142 G CA 0.409 45.532 45.100 0.038 0.000 0.989 142 G HN 0.067 8.386 8.290 0.050 0.000 0.551 143 P HA -0.016 nan 4.420 nan 0.000 0.220 143 P C -0.464 176.853 177.300 0.029 0.000 1.152 143 P CA 0.615 63.731 63.100 0.027 0.000 0.812 143 P CB 0.606 32.319 31.700 0.022 0.000 0.792 144 G N -1.484 107.335 108.800 0.032 0.000 2.547 144 G HA2 0.082 nan 3.960 nan 0.000 0.291 144 G HA3 0.082 nan 3.960 nan 0.000 0.291 144 G C -0.767 174.160 174.900 0.045 0.000 1.211 144 G CA -1.577 43.544 45.100 0.034 0.000 0.950 144 G HN -0.596 7.671 8.290 0.033 0.043 0.504 145 S N -0.105 115.624 115.700 0.048 0.000 2.585 145 S HA 0.258 nan 4.470 nan 0.000 0.273 145 S C -0.479 174.175 174.600 0.090 0.000 1.339 145 S CA 1.371 59.615 58.200 0.072 0.000 1.028 145 S CB 0.710 63.948 63.200 0.064 0.000 0.906 145 S HN 0.112 8.444 8.310 0.037 0.000 0.528 146 G N 0.715 109.596 108.800 0.134 0.000 2.706 146 G HA2 0.222 nan 3.960 nan 0.000 0.307 146 G HA3 0.222 nan 3.960 nan 0.000 0.307 146 G C -2.997 172.073 174.900 0.283 0.000 1.307 146 G CA -0.250 44.945 45.100 0.158 0.000 0.790 146 G HN 0.176 8.557 8.290 0.152 0.000 0.503 147 F N -2.586 117.365 119.950 0.002 0.000 2.923 147 F HA 0.462 nan 4.527 nan 0.000 0.323 147 F C -1.680 174.031 175.800 -0.148 0.000 1.189 147 F CA -2.213 55.746 58.000 -0.068 0.000 0.930 147 F CB 4.540 43.614 39.000 0.123 0.000 1.414 147 F HN -0.099 8.327 8.300 0.210 0.000 0.496 148 F N 0.755 120.513 119.950 -0.321 0.000 2.578 148 F HA -0.094 nan 4.527 nan 0.000 0.376 148 F C 1.445 177.238 175.800 -0.012 0.000 1.085 148 F CA 0.880 58.755 58.000 -0.207 0.000 1.260 148 F CB -0.143 38.632 39.000 -0.375 0.000 1.095 148 F HN 0.058 7.628 8.300 -1.217 0.000 0.573 149 S N 5.901 121.672 115.700 0.119 0.000 2.399 149 S HA -0.367 nan 4.470 nan 0.000 0.231 149 S C 1.270 175.876 174.600 0.010 0.000 1.022 149 S CA 2.743 60.984 58.200 0.070 0.000 0.983 149 S CB -0.003 63.210 63.200 0.021 0.000 0.803 149 S HN 0.591 8.844 8.310 0.097 0.116 0.480 150 R N -0.893 119.576 120.500 -0.051 0.000 2.359 150 R HA 0.201 nan 4.340 nan 0.000 0.231 150 R C -1.725 174.586 176.300 0.018 0.000 0.913 150 R CA -0.647 55.314 56.100 -0.230 0.000 1.075 150 R CB 0.231 30.269 30.300 -0.436 0.000 1.087 150 R HN -0.669 7.587 8.270 0.013 0.021 0.515 151 L N -2.835 118.488 121.223 0.166 0.000 2.309 151 L HA 0.515 nan 4.340 nan 0.000 0.261 151 L C -2.366 174.687 176.870 0.304 0.000 1.021 151 L CA -1.453 53.532 54.840 0.243 0.000 0.823 151 L CB 3.836 46.051 42.059 0.260 0.000 1.366 151 L HN -0.537 7.759 8.230 0.214 0.062 0.423 152 N N -0.509 118.315 118.700 0.207 0.000 2.577 152 N HA 0.259 nan 4.740 nan 0.000 0.275 152 N C -2.039 173.477 175.510 0.010 0.000 1.091 152 N CA -0.869 52.248 53.050 0.111 0.000 0.843 152 N CB 1.837 40.364 38.487 0.066 0.000 1.295 152 N HN 0.338 8.810 8.380 0.154 0.000 0.530 153 W N 6.951 128.078 121.300 -0.287 0.000 2.485 153 W HA 0.214 nan 4.660 nan 0.000 0.315 153 W C -1.983 174.365 176.519 -0.286 0.000 1.304 153 W CA -1.551 55.551 57.345 -0.406 0.000 1.345 153 W CB -0.010 28.938 29.460 -0.853 0.000 1.368 153 W HN 0.432 8.620 8.180 0.012 0.000 0.497 154 L N 8.202 129.502 121.223 0.129 0.000 2.322 154 L HA 0.591 nan 4.340 nan 0.000 0.279 154 L C -1.069 175.900 176.870 0.166 0.000 1.036 154 L CA -0.800 54.024 54.840 -0.027 0.000 0.807 154 L CB 1.093 43.038 42.059 -0.190 0.000 1.226 154 L HN -0.432 7.942 8.230 0.240 0.000 0.433 155 T N -2.704 111.838 114.554 -0.020 0.000 2.831 155 T HA 0.627 nan 4.350 nan 0.000 0.287 155 T C -0.793 173.905 174.700 -0.003 0.000 1.070 155 T CA -2.045 60.068 62.100 0.021 0.000 1.010 155 T CB 2.927 71.621 68.868 -0.290 0.000 1.264 155 T HN 0.405 8.565 8.240 -0.133 0.000 0.532 156 K N -0.732 119.714 120.400 0.076 0.000 2.276 156 K HA 0.179 nan 4.320 nan 0.000 0.259 156 K C -1.100 175.472 176.600 -0.046 0.000 1.001 156 K CA 0.074 56.392 56.287 0.053 0.000 0.927 156 K CB 0.597 33.166 32.500 0.114 0.000 0.969 156 K HN 0.069 8.344 8.250 0.043 0.000 0.490 157 S N 0.893 116.568 115.700 -0.042 0.000 2.474 157 S HA 0.155 nan 4.470 nan 0.000 0.321 157 S C 0.403 174.993 174.600 -0.017 0.000 1.080 157 S CA -1.347 56.829 58.200 -0.040 0.000 1.106 157 S CB 0.582 63.758 63.200 -0.040 0.000 0.984 157 S HN -0.131 8.159 8.310 -0.032 0.000 0.464 158 G N 7.495 116.282 108.800 -0.021 0.000 2.846 158 G HA2 -0.414 nan 3.960 nan 0.000 0.317 158 G HA3 -0.414 nan 3.960 nan 0.000 0.317 158 G C -0.053 174.847 174.900 -0.001 0.000 1.210 158 G CA 1.587 46.680 45.100 -0.012 0.000 0.972 158 G HN 0.421 8.691 8.290 -0.033 0.000 0.567 159 S N 4.545 120.252 115.700 0.011 0.000 2.855 159 S HA 0.229 nan 4.470 nan 0.000 0.249 159 S C -1.936 172.690 174.600 0.044 0.000 1.033 159 S CA -0.404 57.809 58.200 0.022 0.000 1.038 159 S CB 1.085 64.295 63.200 0.017 0.000 0.960 159 S HN 0.207 8.524 8.310 0.011 0.000 0.548 160 T N 0.528 115.115 114.554 0.056 0.000 2.956 160 T HA 0.370 nan 4.350 nan 0.000 0.312 160 T C -2.799 171.986 174.700 0.141 0.000 1.151 160 T CA -0.706 61.449 62.100 0.091 0.000 1.024 160 T CB 2.492 71.398 68.868 0.063 0.000 1.140 160 T HN -0.529 7.735 8.240 0.039 0.000 0.473 161 Y N 4.086 124.413 120.300 0.046 0.000 2.376 161 Y HA 0.417 nan 4.550 nan 0.000 0.326 161 Y C -2.696 173.240 175.900 0.060 0.000 0.970 161 Y CA -3.854 54.285 58.100 0.065 0.000 1.248 161 Y CB 1.793 40.313 38.460 0.102 0.000 1.117 161 Y HN 0.399 8.833 8.280 0.257 0.000 0.476 162 P HA 0.038 nan 4.420 nan 0.000 0.277 162 P C -1.554 175.875 177.300 0.215 0.000 1.276 162 P CA -0.859 62.332 63.100 0.152 0.000 0.788 162 P CB 1.020 32.763 31.700 0.072 0.000 1.114 163 V N -0.682 119.318 119.914 0.143 0.000 2.372 163 V HA -0.020 nan 4.120 nan 0.000 0.261 163 V C -0.097 176.074 176.094 0.129 0.000 1.055 163 V CA -0.230 62.153 62.300 0.138 0.000 0.930 163 V CB -0.663 31.210 31.823 0.082 0.000 1.031 163 V HN -0.021 8.232 8.190 0.104 0.000 0.479 164 L N 8.574 129.902 121.223 0.176 0.000 2.416 164 L HA 0.034 nan 4.340 nan 0.000 0.272 164 L C -0.524 176.427 176.870 0.135 0.000 1.161 164 L CA 0.415 55.369 54.840 0.189 0.000 0.845 164 L CB 0.731 42.971 42.059 0.300 0.000 1.119 164 L HN 0.600 8.970 8.230 0.233 0.000 0.464 165 N N 3.167 121.925 118.700 0.096 0.000 2.685 165 N HA 0.205 nan 4.740 nan 0.000 0.252 165 N C -1.363 174.154 175.510 0.012 0.000 1.261 165 N CA -0.138 52.939 53.050 0.045 0.000 0.768 165 N CB 1.118 39.618 38.487 0.021 0.000 1.304 165 N HN -0.116 8.317 8.380 0.089 0.000 0.536 166 V N 0.131 120.053 119.914 0.014 0.000 2.994 166 V HA 0.740 nan 4.120 nan 0.000 0.318 166 V C -2.416 173.665 176.094 -0.022 0.000 1.085 166 V CA -2.672 59.597 62.300 -0.051 0.000 0.998 166 V CB 4.038 35.764 31.823 -0.162 0.000 1.063 166 V HN 0.581 8.807 8.190 0.060 0.000 0.447 167 T N 2.148 116.668 114.554 -0.056 0.000 2.909 167 T HA 0.570 nan 4.350 nan 0.000 0.299 167 T C -1.833 172.805 174.700 -0.103 0.000 1.073 167 T CA -0.022 62.045 62.100 -0.055 0.000 0.999 167 T CB 1.413 70.242 68.868 -0.065 0.000 1.098 167 T HN -0.094 8.084 8.240 -0.103 0.000 0.477 168 M N 5.955 125.503 119.600 -0.087 0.000 2.122 168 M HA 0.605 nan 4.480 nan 0.000 0.269 168 M C -2.901 173.361 176.300 -0.063 0.000 0.954 168 M CA -2.899 52.321 55.300 -0.133 0.000 0.998 168 M CB 3.931 36.443 32.600 -0.147 0.000 1.755 168 M HN 0.596 8.851 8.290 -0.058 0.000 0.459 169 P HA 0.169 nan 4.420 nan 0.000 0.276 169 P C -1.691 175.572 177.300 -0.061 0.000 1.230 169 P CA -0.641 62.423 63.100 -0.059 0.000 0.776 169 P CB 0.349 32.007 31.700 -0.070 0.000 0.888 170 N N 3.015 121.676 118.700 -0.066 0.000 2.469 170 N HA 0.034 nan 4.740 nan 0.000 0.239 170 N C -0.180 175.234 175.510 -0.159 0.000 1.053 170 N CA -1.055 51.918 53.050 -0.129 0.000 0.937 170 N CB 0.530 38.947 38.487 -0.117 0.000 1.163 170 N HN 0.170 8.519 8.380 -0.051 0.000 0.509 171 N N 4.995 123.586 118.700 -0.181 0.000 2.282 171 N HA -0.006 nan 4.740 nan 0.000 0.185 171 N C -0.121 175.255 175.510 -0.223 0.000 1.099 171 N CA 0.637 53.590 53.050 -0.162 0.000 0.878 171 N CB 1.493 39.912 38.487 -0.114 0.000 0.993 171 N HN 0.127 8.394 8.380 -0.188 0.000 0.481 172 D N 0.286 120.457 120.400 -0.382 0.000 2.414 172 D HA 0.091 nan 4.640 nan 0.000 0.251 172 D C -1.010 174.975 176.300 -0.525 0.000 1.252 172 D CA -0.043 53.632 54.000 -0.543 0.000 0.999 172 D CB 0.730 40.849 40.800 -1.135 0.000 1.093 172 D HN -0.556 7.709 8.370 -0.434 -0.154 0.515 173 N N -1.572 116.857 118.700 -0.453 0.000 2.320 173 N HA 0.020 nan 4.740 nan 0.000 0.237 173 N C -1.536 173.908 175.510 -0.111 0.000 1.129 173 N CA -0.039 52.892 53.050 -0.199 0.000 0.854 173 N CB -0.355 38.107 38.487 -0.042 0.000 1.083 173 N HN 0.287 8.399 8.380 -0.447 0.000 0.504 174 F N -3.890 116.039 119.950 -0.035 0.000 2.650 174 F HA 0.210 nan 4.527 nan 0.000 0.320 174 F C -1.796 173.974 175.800 -0.050 0.000 1.091 174 F CA -2.224 55.759 58.000 -0.029 0.000 0.962 174 F CB 2.040 41.031 39.000 -0.016 0.000 1.363 174 F HN -0.849 6.783 8.300 -0.987 0.075 0.482 175 D N 0.164 120.719 120.400 0.259 0.000 2.341 175 D HA 0.083 nan 4.640 nan 0.000 0.245 175 D C -0.699 175.732 176.300 0.218 0.000 1.106 175 D CA 0.316 54.415 54.000 0.165 0.000 0.905 175 D CB 0.948 41.831 40.800 0.138 0.000 1.202 175 D HN 0.069 8.594 8.370 0.258 0.000 0.426 176 K N 0.324 120.772 120.400 0.079 0.000 2.358 176 K HA 0.643 nan 4.320 nan 0.000 0.260 176 K C -1.527 175.105 176.600 0.053 0.000 0.956 176 K CA -1.218 55.038 56.287 -0.052 0.000 0.834 176 K CB 2.660 34.917 32.500 -0.404 0.000 1.102 176 K HN 0.387 8.682 8.250 0.076 0.000 0.431 177 L N 5.905 127.206 121.223 0.129 0.000 2.264 177 L HA 0.504 nan 4.340 nan 0.000 0.289 177 L C -2.158 174.860 176.870 0.246 0.000 1.044 177 L CA -0.910 54.077 54.840 0.246 0.000 0.807 177 L CB 1.502 43.703 42.059 0.236 0.000 1.192 177 L HN 0.369 8.710 8.230 0.184 0.000 0.425 178 Y N 7.247 127.834 120.300 0.478 0.000 2.335 178 Y HA 0.281 nan 4.550 nan 0.000 0.338 178 Y C -1.079 175.133 175.900 0.521 0.000 0.977 178 Y CA -1.090 57.325 58.100 0.526 0.000 1.114 178 Y CB 2.384 41.138 38.460 0.490 0.000 1.182 178 Y HN 0.976 9.628 8.280 0.621 0.000 0.463 179 I N 4.896 125.832 120.570 0.610 0.000 2.312 179 I HA 0.389 nan 4.170 nan 0.000 0.290 179 I C -1.181 175.154 176.117 0.364 0.000 1.008 179 I CA -2.092 59.418 61.300 0.349 0.000 1.226 179 I CB -0.294 37.833 38.000 0.213 0.000 1.371 179 I HN 0.337 8.955 8.210 0.680 0.000 0.468 180 W N 2.394 123.815 121.300 0.201 0.000 3.205 180 W HA 0.787 nan 4.660 nan 0.000 0.336 180 W C -2.464 174.119 176.519 0.106 0.000 1.171 180 W CA -2.117 55.301 57.345 0.122 0.000 1.035 180 W CB 2.322 31.839 29.460 0.096 0.000 1.500 180 W HN 0.390 8.410 8.180 -0.266 0.000 0.602 181 G N -3.423 105.656 108.800 0.465 0.000 2.548 181 G HA2 0.678 nan 3.960 nan 0.000 0.301 181 G HA3 0.678 nan 3.960 nan 0.000 0.301 181 G C -3.319 171.773 174.900 0.319 0.000 1.349 181 G CA 0.028 45.290 45.100 0.270 0.000 0.792 181 G HN -0.052 8.582 8.290 0.574 0.000 0.481 182 I N -1.521 119.142 120.570 0.156 0.000 2.769 182 I HA 0.686 nan 4.170 nan 0.000 0.298 182 I C -2.663 173.359 176.117 -0.157 0.000 1.128 182 I CA -2.122 59.178 61.300 0.000 0.000 1.031 182 I CB 4.003 42.013 38.000 0.018 0.000 1.235 182 I HN 0.063 8.342 8.210 0.115 0.000 0.423 183 H N 8.718 127.596 119.070 -0.319 0.000 2.488 183 H HA 0.385 nan 4.556 nan 0.000 0.322 183 H C -1.560 173.612 175.328 -0.259 0.000 1.078 183 H CA -1.818 54.069 56.048 -0.268 0.000 1.260 183 H CB 2.189 31.847 29.762 -0.172 0.000 1.425 183 H HN 0.352 8.539 8.280 -0.156 0.000 0.471 184 H N 7.687 126.602 119.070 -0.258 0.000 2.597 184 H HA 0.375 nan 4.556 nan 0.000 0.303 184 H C -2.105 173.014 175.328 -0.348 0.000 1.057 184 H CA -2.006 53.926 56.048 -0.193 0.000 1.261 184 H CB 0.654 30.373 29.762 -0.072 0.000 1.397 184 H HN 0.553 8.638 8.280 -0.325 0.000 0.461 185 P HA 0.108 nan 4.420 nan 0.000 0.274 185 P C -0.210 177.137 177.300 0.078 0.000 1.237 185 P CA 0.046 63.160 63.100 0.023 0.000 0.793 185 P CB 0.882 32.710 31.700 0.213 0.000 0.977 186 S N -1.105 114.663 115.700 0.113 0.000 2.425 186 S HA -0.080 nan 4.470 nan 0.000 0.225 186 S C -0.895 173.763 174.600 0.096 0.000 1.024 186 S CA 2.904 61.164 58.200 0.101 0.000 0.951 186 S CB 0.483 63.753 63.200 0.117 0.000 0.796 186 S HN 0.507 9.380 8.310 0.152 -0.472 0.498 187 T N -6.264 108.353 114.554 0.105 0.000 2.906 187 T HA 0.273 nan 4.350 nan 0.000 0.295 187 T C 0.153 174.907 174.700 0.090 0.000 1.075 187 T CA -2.124 60.029 62.100 0.089 0.000 1.005 187 T CB 3.328 72.247 68.868 0.085 0.000 1.136 187 T HN -0.601 7.714 8.240 0.125 0.000 0.498 188 N N 2.131 120.875 118.700 0.074 0.000 2.166 188 N HA -0.416 nan 4.740 nan 0.000 0.186 188 N C 1.779 177.331 175.510 0.070 0.000 1.019 188 N CA 4.132 57.225 53.050 0.071 0.000 0.856 188 N CB -0.205 38.315 38.487 0.055 0.000 0.993 188 N HN 0.530 8.949 8.380 0.065 0.000 0.426 189 Q N 0.442 120.280 119.800 0.062 0.000 2.061 189 Q HA -0.295 nan 4.340 nan 0.000 0.204 189 Q C 1.643 177.679 176.000 0.059 0.000 0.984 189 Q CA 3.511 59.346 55.803 0.053 0.000 0.846 189 Q CB -0.407 28.360 28.738 0.048 0.000 0.902 189 Q HN 0.284 8.584 8.270 0.061 0.006 0.421 190 E N -0.355 119.895 120.200 0.083 0.000 2.085 190 E HA -0.462 nan 4.350 nan 0.000 0.194 190 E C 1.991 178.654 176.600 0.104 0.000 0.994 190 E CA 3.128 59.589 56.400 0.101 0.000 0.801 190 E CB -0.234 29.560 29.700 0.157 0.000 0.743 190 E HN -0.190 8.154 8.360 0.089 0.070 0.453 191 Q N -1.264 118.623 119.800 0.146 0.000 2.096 191 Q HA -0.326 nan 4.340 nan 0.000 0.204 191 Q C 2.394 178.470 176.000 0.125 0.000 0.982 191 Q CA 3.124 59.052 55.803 0.208 0.000 0.850 191 Q CB -0.279 28.565 28.738 0.178 0.000 0.901 191 Q HN -0.143 8.130 8.270 0.134 0.077 0.422 192 T N -2.856 111.740 114.554 0.069 0.000 2.896 192 T HA -0.087 nan 4.350 nan 0.000 0.263 192 T C 2.926 177.621 174.700 -0.008 0.000 1.050 192 T CA 3.461 65.585 62.100 0.039 0.000 1.140 192 T CB -0.880 68.011 68.868 0.039 0.000 0.877 192 T HN -0.261 7.916 8.240 0.069 0.105 0.457 193 S N 3.984 119.669 115.700 -0.025 0.000 2.370 193 S HA -0.348 nan 4.470 nan 0.000 0.226 193 S C 2.030 176.543 174.600 -0.145 0.000 1.033 193 S CA 4.139 62.303 58.200 -0.060 0.000 1.011 193 S CB -0.314 62.858 63.200 -0.047 0.000 0.852 193 S HN 0.243 8.554 8.310 0.002 0.000 0.457 194 L N -0.883 120.171 121.223 -0.282 0.000 2.200 194 L HA -0.097 nan 4.340 nan 0.000 0.200 194 L C 1.394 177.917 176.870 -0.580 0.000 1.072 194 L CA 3.087 57.574 54.840 -0.589 0.000 0.787 194 L CB 0.625 42.049 42.059 -1.058 0.000 0.957 194 L HN -0.052 8.042 8.230 -0.226 0.000 0.459 195 Y N -6.455 113.874 120.300 0.048 0.000 2.557 195 Y HA 0.056 nan 4.550 nan 0.000 0.247 195 Y C 0.804 176.675 175.900 -0.048 0.000 1.164 195 Y CA 0.207 58.276 58.100 -0.051 0.000 1.218 195 Y CB -0.337 37.970 38.460 -0.255 0.000 1.210 195 Y HN 0.129 8.246 8.280 -0.271 0.000 0.529 196 V N -2.350 117.610 119.914 0.076 0.000 0.565 196 V HA -0.644 nan 4.120 nan 0.000 0.092 196 V C 0.530 176.658 176.094 0.057 0.000 1.978 196 V CA 3.070 65.410 62.300 0.067 0.000 3.460 196 V CB -1.181 30.699 31.823 0.094 0.000 0.751 196 V HN -0.172 7.940 8.190 0.026 0.093 0.781 197 Q N -0.240 119.586 119.800 0.044 0.000 2.333 197 Q HA -0.067 nan 4.340 nan 0.000 0.299 197 Q C -0.401 175.620 176.000 0.035 0.000 1.067 197 Q CA 0.323 56.141 55.803 0.024 0.000 0.943 197 Q CB 0.533 29.263 28.738 -0.013 0.000 1.233 197 Q HN -0.157 8.090 8.270 0.039 0.047 0.401 198 A N 2.667 125.507 122.820 0.032 0.000 2.238 198 A HA -0.012 nan 4.320 nan 0.000 0.208 198 A C -0.757 176.849 177.584 0.036 0.000 1.177 198 A CA 1.057 53.119 52.037 0.042 0.000 0.804 198 A CB 0.145 19.166 19.000 0.036 0.000 0.823 198 A HN 0.285 8.451 8.150 0.027 0.000 0.482 199 S N -3.180 112.530 115.700 0.015 0.000 2.706 199 S HA 0.164 nan 4.470 nan 0.000 0.270 199 S C -0.848 173.729 174.600 -0.038 0.000 1.163 199 S CA -0.295 57.906 58.200 0.001 0.000 1.042 199 S CB 0.868 64.070 63.200 0.004 0.000 1.079 199 S HN -0.839 7.395 8.310 0.006 0.079 0.474 200 G N 2.829 111.586 108.800 -0.071 0.000 2.588 200 G HA2 0.306 nan 3.960 nan 0.000 0.278 200 G HA3 0.306 nan 3.960 nan 0.000 0.278 200 G C -2.011 172.825 174.900 -0.108 0.000 1.307 200 G CA -0.475 44.534 45.100 -0.150 0.000 1.016 200 G HN 0.151 8.413 8.290 -0.047 0.000 0.503 201 R N -1.886 118.538 120.500 -0.127 0.000 2.764 201 R HA 0.180 nan 4.340 nan 0.000 0.250 201 R C -2.328 173.906 176.300 -0.110 0.000 1.122 201 R CA 0.449 56.494 56.100 -0.092 0.000 1.022 201 R CB 2.929 33.188 30.300 -0.068 0.000 1.266 201 R HN -0.321 7.845 8.270 -0.175 0.000 0.454 202 V N 6.469 126.314 119.914 -0.115 0.000 2.531 202 V HA 0.710 nan 4.120 nan 0.000 0.301 202 V C -1.888 174.080 176.094 -0.210 0.000 1.034 202 V CA -1.139 61.060 62.300 -0.168 0.000 0.865 202 V CB 2.782 34.511 31.823 -0.156 0.000 0.995 202 V HN 0.714 8.846 8.190 -0.096 0.000 0.424 203 T N 9.606 124.020 114.554 -0.233 0.000 2.815 203 T HA 0.618 nan 4.350 nan 0.000 0.289 203 T C -1.914 172.593 174.700 -0.321 0.000 1.000 203 T CA -0.646 61.318 62.100 -0.226 0.000 0.958 203 T CB 1.104 69.891 68.868 -0.135 0.000 0.944 203 T HN 0.735 8.852 8.240 -0.204 0.000 0.442 204 V N 7.485 127.152 119.914 -0.411 0.000 2.495 204 V HA 0.828 nan 4.120 nan 0.000 0.298 204 V C -1.949 174.019 176.094 -0.210 0.000 1.031 204 V CA -1.771 60.261 62.300 -0.446 0.000 0.871 204 V CB 2.190 33.472 31.823 -0.901 0.000 0.988 204 V HN 0.823 8.806 8.190 -0.346 0.000 0.432 205 S N 5.207 120.819 115.700 -0.147 0.000 2.596 205 S HA 0.811 nan 4.470 nan 0.000 0.270 205 S C -1.363 173.205 174.600 -0.053 0.000 1.155 205 S CA -1.283 56.870 58.200 -0.078 0.000 0.827 205 S CB 3.188 66.345 63.200 -0.072 0.000 1.130 205 S HN 0.252 8.462 8.310 -0.166 0.000 0.467 206 T N -3.745 110.793 114.554 -0.026 0.000 2.645 206 T HA 0.619 nan 4.350 nan 0.000 0.273 206 T C 1.000 175.693 174.700 -0.013 0.000 0.960 206 T CA -1.606 60.487 62.100 -0.012 0.000 1.051 206 T CB 2.461 71.339 68.868 0.017 0.000 1.366 206 T HN 0.335 8.562 8.240 -0.022 0.000 0.536 207 R N -0.427 120.068 120.500 -0.007 0.000 2.115 207 R HA -0.126 nan 4.340 nan 0.000 0.226 207 R C 1.742 178.040 176.300 -0.004 0.000 1.100 207 R CA 2.597 58.692 56.100 -0.009 0.000 0.980 207 R CB 0.334 30.629 30.300 -0.008 0.000 0.875 207 R HN 0.303 9.068 8.270 -0.003 -0.497 0.445 208 R N -3.013 117.489 120.500 0.003 0.000 2.246 208 R HA -0.048 nan 4.340 nan 0.000 0.199 208 R C -0.222 176.080 176.300 0.003 0.000 0.984 208 R CA 1.062 57.166 56.100 0.007 0.000 1.015 208 R CB 0.520 30.830 30.300 0.017 0.000 0.930 208 R HN -0.055 8.337 8.270 0.008 -0.117 0.475 209 S N -3.401 112.297 115.700 -0.003 0.000 2.661 209 S HA 0.205 nan 4.470 nan 0.000 0.268 209 S C -2.291 172.298 174.600 -0.020 0.000 1.162 209 S CA -0.888 57.306 58.200 -0.009 0.000 0.817 209 S CB 1.864 65.060 63.200 -0.007 0.000 1.141 209 S HN -0.719 7.589 8.310 -0.004 0.000 0.477 210 Q N -3.584 116.200 119.800 -0.026 0.000 2.426 210 Q HA 0.592 nan 4.340 nan 0.000 0.278 210 Q C -1.757 174.221 176.000 -0.037 0.000 1.007 210 Q CA -0.391 55.388 55.803 -0.039 0.000 0.850 210 Q CB 3.235 31.946 28.738 -0.044 0.000 1.427 210 Q HN 0.024 8.279 8.270 -0.025 0.000 0.391 211 Q N 0.062 119.835 119.800 -0.045 0.000 2.323 211 Q HA 0.399 nan 4.340 nan 0.000 0.271 211 Q C -1.926 174.029 176.000 -0.076 0.000 1.048 211 Q CA -0.305 55.478 55.803 -0.034 0.000 0.792 211 Q CB 4.607 33.376 28.738 0.052 0.000 1.280 211 Q HN 0.591 8.819 8.270 -0.070 0.000 0.441 212 T N 5.922 120.432 114.554 -0.073 0.000 2.812 212 T HA 0.705 nan 4.350 nan 0.000 0.282 212 T C -1.032 173.621 174.700 -0.078 0.000 0.990 212 T CA -0.679 61.370 62.100 -0.085 0.000 0.960 212 T CB 0.736 69.565 68.868 -0.066 0.000 0.948 212 T HN 0.063 8.268 8.240 -0.060 0.000 0.438 213 I N 6.423 126.942 120.570 -0.084 0.000 2.530 213 I HA 0.357 nan 4.170 nan 0.000 0.297 213 I C -1.973 174.129 176.117 -0.025 0.000 1.011 213 I CA -1.714 59.547 61.300 -0.064 0.000 1.107 213 I CB 3.726 41.642 38.000 -0.141 0.000 1.285 213 I HN 0.957 9.112 8.210 -0.092 0.000 0.436 214 I N 0.078 120.656 120.570 0.014 0.000 2.474 214 I HA 0.652 nan 4.170 nan 0.000 0.294 214 I C -2.092 174.070 176.117 0.074 0.000 1.005 214 I CA -3.740 57.568 61.300 0.014 0.000 1.113 214 I CB 1.691 39.697 38.000 0.011 0.000 1.289 214 I HN -0.064 8.169 8.210 0.037 0.000 0.436 215 P HA 0.060 nan 4.420 nan 0.000 0.272 215 P C -2.181 175.279 177.300 0.268 0.000 1.254 215 P CA -0.398 62.795 63.100 0.155 0.000 0.795 215 P CB 0.775 32.474 31.700 -0.002 0.000 1.022 216 N N -1.499 117.466 118.700 0.442 0.000 2.533 216 N HA 0.266 nan 4.740 nan 0.000 0.289 216 N C -0.936 174.634 175.510 0.100 0.000 1.103 216 N CA -0.410 52.718 53.050 0.131 0.000 0.877 216 N CB 3.102 41.551 38.487 -0.062 0.000 1.419 216 N HN 0.161 9.146 8.380 1.009 0.000 0.517 217 I N 2.554 123.173 120.570 0.080 0.000 2.474 217 I HA 0.248 nan 4.170 nan 0.000 0.287 217 I C 0.222 176.367 176.117 0.047 0.000 1.048 217 I CA 0.678 62.022 61.300 0.074 0.000 1.383 217 I CB 0.426 38.472 38.000 0.076 0.000 1.412 217 I HN 0.392 8.644 8.210 0.070 0.000 0.531 218 G N 5.390 114.219 108.800 0.048 0.000 2.347 218 G HA2 -0.133 nan 3.960 nan 0.000 0.303 218 G HA3 -0.133 nan 3.960 nan 0.000 0.303 218 G C -2.690 172.236 174.900 0.044 0.000 1.481 218 G CA -0.369 44.754 45.100 0.038 0.000 0.914 218 G HN -0.122 8.204 8.290 0.060 0.000 0.638 219 S N 0.503 116.232 115.700 0.048 0.000 2.523 219 S HA 0.550 nan 4.470 nan 0.000 0.275 219 S C -0.541 174.089 174.600 0.050 0.000 1.281 219 S CA -0.411 57.827 58.200 0.064 0.000 1.050 219 S CB 0.911 64.156 63.200 0.076 0.000 0.937 219 S HN 0.009 8.344 8.310 0.042 0.000 0.492 220 R N 3.670 124.204 120.500 0.057 0.000 2.944 220 R HA 0.593 nan 4.340 nan 0.000 0.233 220 R C -2.261 174.085 176.300 0.076 0.000 1.346 220 R CA -2.841 53.285 56.100 0.043 0.000 1.082 220 R CB 0.069 30.383 30.300 0.023 0.000 1.434 220 R HN -0.227 8.085 8.270 0.069 0.000 0.510 221 P HA -0.042 nan 4.420 nan 0.000 0.271 221 P C -0.791 176.608 177.300 0.164 0.000 1.216 221 P CA -0.373 62.791 63.100 0.108 0.000 0.771 221 P CB 0.409 32.148 31.700 0.065 0.000 0.864 222 W N 4.144 125.434 121.300 -0.016 0.000 2.520 222 W HA -0.195 nan 4.660 nan 0.000 0.337 222 W C -1.758 174.745 176.519 -0.028 0.000 1.406 222 W CA 1.552 58.887 57.345 -0.018 0.000 1.318 222 W CB 0.333 29.786 29.460 -0.012 0.000 1.338 222 W HN 0.020 8.417 8.180 0.362 0.000 0.570 223 V N 9.590 129.447 119.914 -0.095 0.000 2.482 223 V HA 0.185 nan 4.120 nan 0.000 0.295 223 V C -0.254 175.676 176.094 -0.273 0.000 1.026 223 V CA -1.354 60.880 62.300 -0.110 0.000 0.856 223 V CB 2.476 34.248 31.823 -0.086 0.000 1.001 223 V HN 0.436 8.390 8.190 -0.219 0.105 0.424 224 R N 5.872 126.243 120.500 -0.215 0.000 3.251 224 R HA -0.302 nan 4.340 nan 0.000 0.249 224 R C -0.493 175.535 176.300 -0.453 0.000 0.949 224 R CA 0.727 56.685 56.100 -0.238 0.000 0.645 224 R CB -1.546 28.657 30.300 -0.162 0.000 1.065 224 R HN 0.891 9.105 8.270 -0.093 0.000 0.452 225 G N -6.493 101.785 108.800 -0.870 0.000 2.184 225 G HA2 -0.400 nan 3.960 nan 0.000 0.264 225 G HA3 -0.400 nan 3.960 nan 0.000 0.264 225 G C -1.289 172.609 174.900 -1.671 0.000 0.975 225 G CA 0.181 44.440 45.100 -1.402 0.000 0.642 225 G HN -0.063 7.695 8.290 -0.887 0.000 0.536 226 L N -1.344 119.240 121.223 -1.066 0.000 2.354 226 L HA 0.329 nan 4.340 nan 0.000 0.269 226 L C -0.094 176.582 176.870 -0.323 0.000 1.005 226 L CA -1.249 53.226 54.840 -0.609 0.000 0.819 226 L CB 2.227 44.003 42.059 -0.471 0.000 1.311 226 L HN -0.488 7.033 8.230 -0.862 0.192 0.423 227 S N 0.979 116.619 115.700 -0.099 0.000 2.540 227 S HA 0.008 nan 4.470 nan 0.000 0.218 227 S C -0.500 174.128 174.600 0.047 0.000 0.977 227 S CA 0.893 59.119 58.200 0.045 0.000 0.918 227 S CB 0.636 63.920 63.200 0.140 0.000 0.806 227 S HN 0.681 8.940 8.310 -0.086 0.000 0.496 228 S N 2.582 118.316 115.700 0.056 0.000 2.681 228 S HA 0.494 nan 4.470 nan 0.000 0.270 228 S C -0.563 174.128 174.600 0.151 0.000 1.209 228 S CA -0.104 58.162 58.200 0.111 0.000 0.988 228 S CB 1.295 64.620 63.200 0.209 0.000 1.006 228 S HN -0.309 8.019 8.310 0.030 0.000 0.558 229 R N -2.620 118.007 120.500 0.211 0.000 2.739 229 R HA 0.707 nan 4.340 nan 0.000 0.271 229 R C -2.070 174.419 176.300 0.316 0.000 1.010 229 R CA -1.988 54.282 56.100 0.283 0.000 0.897 229 R CB 4.515 34.937 30.300 0.204 0.000 1.236 229 R HN -0.217 8.124 8.270 0.118 0.000 0.466 230 I N -3.559 117.201 120.570 0.318 0.000 2.569 230 I HA 0.834 nan 4.170 nan 0.000 0.296 230 I C -1.553 174.657 176.117 0.156 0.000 1.028 230 I CA -2.250 59.144 61.300 0.157 0.000 1.082 230 I CB 2.983 41.020 38.000 0.062 0.000 1.264 230 I HN 0.266 8.698 8.210 0.371 0.000 0.429 231 S N 3.002 118.757 115.700 0.092 0.000 2.475 231 S HA 0.695 nan 4.470 nan 0.000 0.298 231 S C -1.063 173.426 174.600 -0.186 0.000 1.119 231 S CA -1.056 57.147 58.200 0.005 0.000 1.085 231 S CB 1.745 64.995 63.200 0.083 0.000 1.028 231 S HN 0.142 8.473 8.310 0.035 0.000 0.489 232 I N 3.454 123.820 120.570 -0.340 0.000 2.440 232 I HA 0.412 nan 4.170 nan 0.000 0.294 232 I C -1.438 174.228 176.117 -0.752 0.000 0.995 232 I CA -1.419 59.629 61.300 -0.419 0.000 1.306 232 I CB -0.223 37.578 38.000 -0.332 0.000 1.407 232 I HN 0.286 8.345 8.210 -0.253 0.000 0.501 233 Y N 3.841 123.789 120.300 -0.586 0.000 2.638 233 Y HA 0.298 nan 4.550 nan 0.000 0.339 233 Y C -1.976 173.527 175.900 -0.660 0.000 1.084 233 Y CA -1.583 56.040 58.100 -0.796 0.000 1.068 233 Y CB 4.636 42.128 38.460 -1.614 0.000 1.294 233 Y HN 0.451 8.402 8.280 -0.548 0.000 0.480 234 W N -3.461 117.646 121.300 -0.323 0.000 3.107 234 W HA 0.674 nan 4.660 nan 0.000 0.331 234 W C -2.114 174.520 176.519 0.192 0.000 1.204 234 W CA -2.054 55.249 57.345 -0.069 0.000 1.184 234 W CB 3.097 32.530 29.460 -0.045 0.000 1.421 234 W HN -0.014 7.856 8.180 -0.517 0.000 0.544 235 T N 2.644 117.516 114.554 0.531 0.000 2.991 235 T HA 0.323 nan 4.350 nan 0.000 0.303 235 T C -1.842 173.166 174.700 0.513 0.000 1.015 235 T CA -0.319 62.026 62.100 0.410 0.000 1.007 235 T CB 2.713 71.867 68.868 0.477 0.000 1.034 235 T HN 0.549 9.188 8.240 0.665 0.000 0.446 236 I N 5.071 125.891 120.570 0.417 0.000 2.392 236 I HA 0.674 nan 4.170 nan 0.000 0.295 236 I C -0.687 175.604 176.117 0.289 0.000 0.985 236 I CA -0.425 61.103 61.300 0.381 0.000 1.221 236 I CB 1.689 39.902 38.000 0.355 0.000 1.366 236 I HN 0.165 8.554 8.210 0.297 0.000 0.467 237 V N 7.818 127.902 119.914 0.282 0.000 2.384 237 V HA 0.281 nan 4.120 nan 0.000 0.287 237 V C -1.095 175.064 176.094 0.108 0.000 1.020 237 V CA -1.723 60.697 62.300 0.200 0.000 0.850 237 V CB 1.168 33.155 31.823 0.274 0.000 0.987 237 V HN 0.949 9.207 8.190 0.292 0.108 0.436 238 K N 6.619 127.060 120.400 0.069 0.000 2.090 238 K HA 0.468 nan 4.320 nan 0.000 0.250 238 K C -2.216 174.371 176.600 -0.022 0.000 1.004 238 K CA -2.248 54.058 56.287 0.032 0.000 0.919 238 K CB 0.227 32.749 32.500 0.037 0.000 1.045 238 K HN 0.248 8.539 8.250 0.070 0.000 0.471 239 P HA -0.254 nan 4.420 nan 0.000 0.265 239 P C -0.541 176.717 177.300 -0.071 0.000 1.193 239 P CA 1.172 64.208 63.100 -0.108 0.000 0.765 239 P CB -0.259 31.375 31.700 -0.110 0.000 0.823 240 G N 3.789 112.539 108.800 -0.083 0.000 2.199 240 G HA2 -0.535 nan 3.960 nan 0.000 0.254 240 G HA3 -0.535 nan 3.960 nan 0.000 0.254 240 G C -1.014 173.860 174.900 -0.042 0.000 0.982 240 G CA 0.241 45.306 45.100 -0.058 0.000 0.632 240 G HN 0.455 8.677 8.290 -0.114 0.000 0.529 241 D N -0.531 119.849 120.400 -0.033 0.000 2.511 241 D HA 0.299 nan 4.640 nan 0.000 0.276 241 D C -1.670 174.618 176.300 -0.019 0.000 1.220 241 D CA -0.727 53.264 54.000 -0.016 0.000 1.077 241 D CB 3.022 43.826 40.800 0.006 0.000 1.126 241 D HN -0.469 7.810 8.370 -0.039 0.068 0.583 242 V N -1.592 118.314 119.914 -0.013 0.000 2.851 242 V HA 0.450 nan 4.120 nan 0.000 0.307 242 V C -2.027 174.051 176.094 -0.027 0.000 1.129 242 V CA -1.779 60.506 62.300 -0.024 0.000 0.932 242 V CB 3.286 35.087 31.823 -0.035 0.000 1.024 242 V HN -0.168 8.018 8.190 -0.007 0.000 0.426 243 L N 9.042 130.237 121.223 -0.046 0.000 2.312 243 L HA 0.557 nan 4.340 nan 0.000 0.281 243 L C -1.800 175.023 176.870 -0.079 0.000 1.070 243 L CA -0.656 54.129 54.840 -0.091 0.000 0.805 243 L CB 2.535 44.455 42.059 -0.232 0.000 1.174 243 L HN 0.476 8.571 8.230 -0.042 0.110 0.434 244 V N 7.842 127.704 119.914 -0.086 0.000 2.443 244 V HA 0.493 nan 4.120 nan 0.000 0.293 244 V C -1.376 174.656 176.094 -0.103 0.000 1.021 244 V CA -1.097 61.161 62.300 -0.070 0.000 0.848 244 V CB 1.845 33.633 31.823 -0.059 0.000 0.998 244 V HN 0.646 8.778 8.190 -0.097 0.000 0.424 245 I N 8.181 128.710 120.570 -0.068 0.000 2.354 245 I HA 0.474 nan 4.170 nan 0.000 0.292 245 I C -2.142 173.959 176.117 -0.027 0.000 0.989 245 I CA -0.820 60.417 61.300 -0.106 0.000 1.188 245 I CB 1.463 39.445 38.000 -0.031 0.000 1.342 245 I HN 0.509 8.713 8.210 -0.010 0.000 0.457 246 N N 8.387 127.041 118.700 -0.078 0.000 2.410 246 N HA 0.549 nan 4.740 nan 0.000 0.287 246 N C -2.555 172.933 175.510 -0.038 0.000 1.044 246 N CA -0.650 52.385 53.050 -0.025 0.000 0.881 246 N CB 3.436 41.899 38.487 -0.041 0.000 1.405 246 N HN 0.542 8.826 8.380 -0.160 0.000 0.490 247 S N 3.410 119.127 115.700 0.028 0.000 2.570 247 S HA 0.562 nan 4.470 nan 0.000 0.270 247 S C -2.711 171.946 174.600 0.094 0.000 1.149 247 S CA -1.009 57.200 58.200 0.015 0.000 0.837 247 S CB 2.890 66.087 63.200 -0.004 0.000 1.124 247 S HN 0.570 8.823 8.310 0.081 0.106 0.465 248 N N 2.188 120.896 118.700 0.012 0.000 2.184 248 N HA 0.287 nan 4.740 nan 0.000 0.234 248 N C -1.170 174.166 175.510 -0.290 0.000 1.282 248 N CA -1.364 51.684 53.050 -0.005 0.000 0.877 248 N CB 2.559 41.038 38.487 -0.014 0.000 1.184 248 N HN -0.117 8.226 8.380 -0.061 0.000 0.510 249 G N -1.258 107.243 108.800 -0.497 0.000 2.329 249 G HA2 -0.094 nan 3.960 nan 0.000 0.308 249 G HA3 -0.094 nan 3.960 nan 0.000 0.308 249 G C -1.944 172.546 174.900 -0.684 0.000 1.587 249 G CA 0.053 44.597 45.100 -0.927 0.000 0.978 249 G HN -0.460 7.638 8.290 -0.227 0.056 0.685 250 N N -4.154 113.841 118.700 -1.175 0.000 2.909 250 N HA -0.465 nan 4.740 nan 0.000 0.242 250 N C -0.946 174.320 175.510 -0.407 0.000 0.975 250 N CA 1.728 54.147 53.050 -1.052 0.000 0.921 250 N CB -0.768 37.360 38.487 -0.598 0.000 1.112 250 N HN 0.466 7.853 8.380 -1.656 0.000 0.581 251 L N -0.643 120.453 121.223 -0.210 0.000 2.367 251 L HA 0.238 nan 4.340 nan 0.000 0.275 251 L C -1.800 175.033 176.870 -0.063 0.000 1.129 251 L CA 0.684 55.467 54.840 -0.095 0.000 0.839 251 L CB 0.872 42.870 42.059 -0.101 0.000 1.133 251 L HN -0.902 7.182 8.230 -0.169 0.045 0.453 252 I N 7.027 127.578 120.570 -0.031 0.000 2.306 252 I HA 0.238 nan 4.170 nan 0.000 0.288 252 I C -1.292 174.825 176.117 0.001 0.000 1.036 252 I CA -2.411 58.880 61.300 -0.016 0.000 1.221 252 I CB -1.532 36.482 38.000 0.024 0.000 1.385 252 I HN 0.044 8.178 8.210 0.031 0.094 0.472 253 A N 9.066 131.793 122.820 -0.155 0.000 2.322 253 A HA 0.457 nan 4.320 nan 0.000 0.269 253 A C -2.637 174.939 177.584 -0.014 0.000 1.094 253 A CA -2.569 49.317 52.037 -0.252 0.000 0.807 253 A CB -0.054 18.465 19.000 -0.802 0.000 1.047 253 A HN 0.688 8.633 8.150 -0.202 0.083 0.487 254 P HA 0.251 nan 4.420 nan 0.000 0.277 254 P C -0.747 176.698 177.300 0.242 0.000 1.240 254 P CA -0.367 62.868 63.100 0.225 0.000 0.798 254 P CB 0.867 32.780 31.700 0.355 0.000 0.979 255 R N -1.426 119.350 120.500 0.460 0.000 2.362 255 R HA 0.182 nan 4.340 nan 0.000 0.227 255 R C -0.546 176.132 176.300 0.630 0.000 0.905 255 R CA 0.073 56.501 56.100 0.547 0.000 1.067 255 R CB 1.057 31.646 30.300 0.481 0.000 1.078 255 R HN -0.199 8.368 8.270 0.494 0.000 0.516 256 G N -2.425 106.746 108.800 0.617 0.000 2.373 256 G HA2 0.040 nan 3.960 nan 0.000 0.250 256 G HA3 0.040 nan 3.960 nan 0.000 0.250 256 G C -2.533 172.365 174.900 -0.003 0.000 1.304 256 G CA -0.076 45.156 45.100 0.219 0.000 0.948 256 G HN -0.486 8.163 8.290 0.696 0.059 0.474 257 Y N -3.896 116.004 120.300 -0.667 0.000 2.499 257 Y HA 0.584 nan 4.550 nan 0.000 0.347 257 Y C -1.777 173.798 175.900 -0.542 0.000 0.987 257 Y CA -2.942 54.806 58.100 -0.586 0.000 1.044 257 Y CB 2.352 40.420 38.460 -0.654 0.000 1.245 257 Y HN -0.084 7.505 8.280 -1.152 0.000 0.461 258 F N 1.612 121.643 119.950 0.135 0.000 2.384 258 F HA 0.383 nan 4.527 nan 0.000 0.338 258 F C -0.613 175.295 175.800 0.181 0.000 1.103 258 F CA -0.180 57.917 58.000 0.163 0.000 1.157 258 F CB 1.677 40.781 39.000 0.173 0.000 1.167 258 F HN 0.512 9.059 8.300 0.412 0.000 0.529 259 K N 1.110 121.660 120.400 0.250 0.000 2.130 259 K HA 0.549 nan 4.320 nan 0.000 0.268 259 K C -0.913 175.729 176.600 0.070 0.000 0.983 259 K CA -1.207 55.174 56.287 0.157 0.000 0.893 259 K CB 1.202 33.653 32.500 -0.082 0.000 1.066 259 K HN 0.155 8.507 8.250 0.170 0.000 0.450 260 M N 4.200 123.833 119.600 0.055 0.000 2.318 260 M HA 0.169 nan 4.480 nan 0.000 0.347 260 M C -0.500 175.781 176.300 -0.032 0.000 1.175 260 M CA 0.181 55.490 55.300 0.016 0.000 1.075 260 M CB 1.454 34.081 32.600 0.045 0.000 1.614 260 M HN -0.304 8.040 8.290 0.090 0.000 0.456 261 R N -0.355 120.108 120.500 -0.062 0.000 3.018 261 R HA 0.398 nan 4.340 nan 0.000 0.243 261 R C -0.962 175.307 176.300 -0.053 0.000 1.315 261 R CA -1.584 54.478 56.100 -0.063 0.000 1.039 261 R CB 2.042 32.285 30.300 -0.096 0.000 1.315 261 R HN 0.084 8.307 8.270 -0.078 0.000 0.492 262 T N 1.752 116.281 114.554 -0.043 0.000 2.847 262 T HA 0.327 nan 4.350 nan 0.000 0.291 262 T C -1.122 173.558 174.700 -0.033 0.000 0.998 262 T CA -0.277 61.806 62.100 -0.029 0.000 0.967 262 T CB 0.537 69.400 68.868 -0.010 0.000 0.954 262 T HN 0.136 8.350 8.240 -0.043 0.000 0.441 263 G N 4.332 113.113 108.800 -0.032 0.000 2.677 263 G HA2 0.310 nan 3.960 nan 0.000 0.283 263 G HA3 0.310 nan 3.960 nan 0.000 0.283 263 G C -1.707 173.196 174.900 0.004 0.000 1.221 263 G CA 0.395 45.482 45.100 -0.022 0.000 0.851 263 G HN 0.076 8.348 8.290 -0.029 0.000 0.504 264 K N -0.405 120.014 120.400 0.032 0.000 2.498 264 K HA 0.210 nan 4.320 nan 0.000 0.207 264 K C -0.224 176.490 176.600 0.189 0.000 1.033 264 K CA -0.183 56.152 56.287 0.080 0.000 1.138 264 K CB -0.269 32.273 32.500 0.070 0.000 0.860 264 K HN 0.345 8.609 8.250 0.024 0.000 0.490 265 S N 0.994 116.758 115.700 0.107 0.000 2.601 265 S HA 0.155 nan 4.470 nan 0.000 0.271 265 S C -0.597 174.119 174.600 0.194 0.000 1.305 265 S CA 0.237 58.512 58.200 0.125 0.000 1.022 265 S CB 0.708 63.851 63.200 -0.095 0.000 0.940 265 S HN -0.317 7.938 8.310 0.032 0.075 0.525 266 S N 0.837 116.669 115.700 0.220 0.000 2.727 266 S HA 0.317 nan 4.470 nan 0.000 0.278 266 S C -2.430 172.230 174.600 0.100 0.000 1.186 266 S CA -1.247 57.050 58.200 0.161 0.000 0.836 266 S CB 1.966 65.284 63.200 0.196 0.000 1.186 266 S HN 0.189 8.620 8.310 0.201 0.000 0.499 267 I N -0.448 120.132 120.570 0.018 0.000 2.892 267 I HA 0.700 nan 4.170 nan 0.000 0.306 267 I C -2.191 173.902 176.117 -0.039 0.000 1.078 267 I CA -2.155 59.122 61.300 -0.038 0.000 1.032 267 I CB 3.547 41.485 38.000 -0.104 0.000 1.229 267 I HN 0.030 8.255 8.210 0.025 0.000 0.435 268 M N 5.003 124.579 119.600 -0.041 0.000 2.371 268 M HA 0.333 nan 4.480 nan 0.000 0.287 268 M C -2.296 173.988 176.300 -0.027 0.000 1.149 268 M CA -0.808 54.472 55.300 -0.034 0.000 0.929 268 M CB 4.163 36.735 32.600 -0.047 0.000 1.683 268 M HN 0.883 9.154 8.290 -0.031 0.000 0.470 269 R N 4.610 125.100 120.500 -0.018 0.000 2.229 269 R HA 0.627 nan 4.340 nan 0.000 0.328 269 R C -1.321 174.969 176.300 -0.017 0.000 1.009 269 R CA -0.326 55.765 56.100 -0.015 0.000 0.864 269 R CB 1.033 31.327 30.300 -0.010 0.000 1.085 269 R HN 0.384 8.645 8.270 -0.016 0.000 0.453 270 S N 3.208 118.896 115.700 -0.020 0.000 2.542 270 S HA 0.166 nan 4.470 nan 0.000 0.276 270 S C -1.485 173.105 174.600 -0.016 0.000 1.148 270 S CA -0.650 57.540 58.200 -0.016 0.000 0.886 270 S CB 2.017 65.206 63.200 -0.018 0.000 1.109 270 S HN 0.409 8.705 8.310 -0.024 0.000 0.458 271 D N 5.915 126.311 120.400 -0.008 0.000 2.402 271 D HA 0.141 nan 4.640 nan 0.000 0.216 271 D C -0.376 175.922 176.300 -0.004 0.000 1.128 271 D CA 0.108 54.105 54.000 -0.005 0.000 0.833 271 D CB 0.391 41.192 40.800 0.002 0.000 0.971 271 D HN 0.351 8.718 8.370 -0.004 0.000 0.503 272 A N 1.728 124.545 122.820 -0.004 0.000 2.445 272 A HA 0.183 nan 4.320 nan 0.000 0.242 272 A C -2.088 175.493 177.584 -0.004 0.000 1.075 272 A CA -1.257 50.779 52.037 -0.000 0.000 0.777 272 A CB -0.359 18.644 19.000 0.004 0.000 1.013 272 A HN -0.439 7.637 8.150 -0.007 0.070 0.493 273 P HA 0.016 nan 4.420 nan 0.000 0.268 273 P C -1.454 175.845 177.300 -0.002 0.000 1.205 273 P CA 0.445 63.545 63.100 -0.001 0.000 0.771 273 P CB 0.326 32.027 31.700 0.003 0.000 0.858 274 I N 2.301 122.867 120.570 -0.007 0.000 2.499 274 I HA 0.428 nan 4.170 nan 0.000 0.296 274 I C -0.954 175.164 176.117 0.001 0.000 0.992 274 I CA -0.024 61.274 61.300 -0.004 0.000 1.297 274 I CB 1.370 39.362 38.000 -0.013 0.000 1.410 274 I HN 0.194 8.399 8.210 -0.009 0.000 0.507 275 D N 4.912 125.316 120.400 0.007 0.000 2.579 275 D HA 0.235 nan 4.640 nan 0.000 0.257 275 D C -1.896 174.410 176.300 0.009 0.000 1.176 275 D CA -2.025 51.980 54.000 0.008 0.000 0.914 275 D CB 4.484 45.289 40.800 0.010 0.000 1.431 275 D HN 0.372 8.748 8.370 0.010 0.000 0.454 276 T N 1.733 116.291 114.554 0.008 0.000 2.832 276 T HA 0.339 nan 4.350 nan 0.000 0.313 276 T C -0.988 173.717 174.700 0.008 0.000 1.035 276 T CA -0.322 61.783 62.100 0.007 0.000 0.950 276 T CB -0.968 67.903 68.868 0.005 0.000 0.984 276 T HN 0.109 8.353 8.240 0.007 0.000 0.486 277 c N 3.259 121.864 118.600 0.010 0.000 3.292 277 c HA 0.376 nan 4.570 nan 0.000 0.338 277 c C -2.762 171.333 174.090 0.009 0.000 1.323 277 c CA -2.078 54.257 56.329 0.009 0.000 1.232 277 c CB 2.777 45.294 42.510 0.013 0.000 1.517 277 c HN 0.072 8.427 8.230 0.011 -0.118 0.470 278 I N -1.680 118.892 120.570 0.004 0.000 2.377 278 I HA 0.619 nan 4.170 nan 0.000 0.293 278 I C -1.846 174.275 176.117 0.006 0.000 0.987 278 I CA -1.832 59.466 61.300 -0.003 0.000 1.185 278 I CB 1.738 39.729 38.000 -0.014 0.000 1.341 278 I HN -0.082 8.131 8.210 0.005 0.000 0.455 279 S N 6.804 122.512 115.700 0.012 0.000 2.626 279 S HA 0.200 nan 4.470 nan 0.000 0.275 279 S C -1.013 173.624 174.600 0.061 0.000 1.175 279 S CA -0.216 58.006 58.200 0.036 0.000 0.982 279 S CB 1.223 64.455 63.200 0.053 0.000 1.093 279 S HN 0.425 8.630 8.310 0.004 0.107 0.472 280 E N 6.433 126.672 120.200 0.064 0.000 2.152 280 E HA -0.059 nan 4.350 nan 0.000 0.192 280 E C -0.478 176.264 176.600 0.237 0.000 0.983 280 E CA 2.393 58.876 56.400 0.138 0.000 0.818 280 E CB 0.521 30.276 29.700 0.092 0.000 0.758 280 E HN 0.397 8.782 8.360 0.041 0.000 0.467 281 c N -1.004 117.683 118.600 0.144 0.000 2.307 281 c HA 0.549 nan 4.570 nan 0.000 0.340 281 c C -1.249 172.924 174.090 0.138 0.000 1.275 281 c CA -1.562 54.841 56.329 0.123 0.000 1.811 281 c CB -0.267 42.290 42.510 0.078 0.000 2.372 281 c HN -0.334 7.961 8.230 0.108 0.000 0.531 282 I N 9.463 130.129 120.570 0.158 0.000 2.474 282 I HA 0.424 nan 4.170 nan 0.000 0.294 282 I C -1.733 174.449 176.117 0.107 0.000 1.005 282 I CA -1.006 60.377 61.300 0.138 0.000 1.113 282 I CB 3.871 41.969 38.000 0.163 0.000 1.289 282 I HN 0.839 9.150 8.210 0.169 0.000 0.436 283 T N 7.355 121.954 114.554 0.076 0.000 2.893 283 T HA 0.532 nan 4.350 nan 0.000 0.291 283 T C -1.465 173.257 174.700 0.037 0.000 1.028 283 T CA -2.723 59.410 62.100 0.056 0.000 0.995 283 T CB 1.725 70.629 68.868 0.060 0.000 1.051 283 T HN -0.178 8.104 8.240 0.070 0.000 0.470 284 P HA -0.057 nan 4.420 nan 0.000 0.223 284 P C 0.127 177.434 177.300 0.012 0.000 1.144 284 P CA 1.843 64.948 63.100 0.009 0.000 0.783 284 P CB 0.156 31.855 31.700 -0.001 0.000 0.771 285 N N -1.913 116.799 118.700 0.021 0.000 2.461 285 N HA -0.023 nan 4.740 nan 0.000 0.188 285 N C -0.162 175.364 175.510 0.027 0.000 1.134 285 N CA 0.391 53.455 53.050 0.023 0.000 0.878 285 N CB 0.350 38.856 38.487 0.031 0.000 0.972 285 N HN 0.199 8.571 8.380 0.023 0.022 0.456 286 G N -1.877 106.941 108.800 0.030 0.000 2.440 286 G HA2 -0.240 nan 3.960 nan 0.000 0.684 286 G HA3 -0.240 nan 3.960 nan 0.000 0.684 286 G C -1.577 173.351 174.900 0.046 0.000 1.309 286 G CA -0.746 44.374 45.100 0.033 0.000 0.931 286 G HN -0.145 7.984 8.290 0.030 0.180 0.612 287 S N 1.727 117.457 115.700 0.050 0.000 2.585 287 S HA 0.553 nan 4.470 nan 0.000 0.273 287 S C -0.474 174.158 174.600 0.054 0.000 1.339 287 S CA 1.694 59.930 58.200 0.061 0.000 1.028 287 S CB 0.783 64.022 63.200 0.064 0.000 0.906 287 S HN 0.222 8.458 8.310 0.043 0.101 0.528 288 I N -3.571 117.034 120.570 0.059 0.000 2.730 288 I HA 0.605 nan 4.170 nan 0.000 0.298 288 I C -2.658 173.486 176.117 0.046 0.000 1.089 288 I CA -4.004 57.327 61.300 0.051 0.000 1.041 288 I CB 2.586 40.621 38.000 0.059 0.000 1.235 288 I HN -0.461 7.789 8.210 0.068 0.000 0.423 289 P HA 0.140 nan 4.420 nan 0.000 0.281 289 P C -0.849 176.463 177.300 0.021 0.000 1.252 289 P CA -0.364 62.752 63.100 0.027 0.000 0.778 289 P CB 0.714 32.426 31.700 0.020 0.000 0.895 290 N N 2.053 120.762 118.700 0.015 0.000 2.378 290 N HA -0.081 nan 4.740 nan 0.000 0.243 290 N C -0.574 174.926 175.510 -0.016 0.000 1.137 290 N CA -0.001 53.050 53.050 0.001 0.000 0.862 290 N CB -1.282 37.208 38.487 0.004 0.000 1.116 290 N HN 0.351 8.741 8.380 0.016 0.000 0.499 291 D N -2.929 117.463 120.400 -0.012 0.000 2.149 291 D HA -0.176 nan 4.640 nan 0.000 0.201 291 D C 0.174 176.452 176.300 -0.036 0.000 0.972 291 D CA 1.174 55.162 54.000 -0.019 0.000 0.835 291 D CB -0.239 40.556 40.800 -0.008 0.000 0.966 291 D HN 0.062 8.324 8.370 -0.002 0.107 0.476 292 K N -0.276 120.103 120.400 -0.034 0.000 2.098 292 K HA 0.233 nan 4.320 nan 0.000 0.257 292 K C -1.176 175.346 176.600 -0.130 0.000 0.999 292 K CA -1.934 54.320 56.287 -0.055 0.000 0.924 292 K CB 0.574 33.067 32.500 -0.012 0.000 1.028 292 K HN -0.537 7.702 8.250 -0.018 0.000 0.466 293 P HA 0.109 nan 4.420 nan 0.000 0.227 293 P C -1.300 175.575 177.300 -0.708 0.000 1.161 293 P CA 1.117 63.880 63.100 -0.562 0.000 0.788 293 P CB 0.870 32.069 31.700 -0.836 0.000 0.822 294 F N -2.815 117.130 119.950 -0.008 0.000 2.603 294 F HA 0.620 nan 4.527 nan 0.000 0.317 294 F C -2.278 173.510 175.800 -0.020 0.000 1.066 294 F CA -1.858 56.130 58.000 -0.021 0.000 0.941 294 F CB 3.615 42.588 39.000 -0.046 0.000 1.291 294 F HN -0.429 7.810 8.300 -0.102 0.000 0.472 295 Q N -0.747 119.153 119.800 0.166 0.000 2.456 295 Q HA 0.589 nan 4.340 nan 0.000 0.283 295 Q C -1.835 174.173 176.000 0.014 0.000 1.084 295 Q CA -1.528 54.335 55.803 0.100 0.000 0.801 295 Q CB 3.104 31.917 28.738 0.125 0.000 1.434 295 Q HN 0.780 9.060 8.270 0.180 0.098 0.419 296 N N 0.650 119.367 118.700 0.029 0.000 2.194 296 N HA 0.160 nan 4.740 nan 0.000 0.231 296 N C 0.258 175.884 175.510 0.192 0.000 1.247 296 N CA -0.336 52.704 53.050 -0.017 0.000 0.884 296 N CB 1.369 39.821 38.487 -0.058 0.000 1.146 296 N HN 0.250 8.667 8.380 0.062 0.000 0.516 297 V N 0.415 120.453 119.914 0.207 0.000 2.283 297 V HA -0.086 nan 4.120 nan 0.000 0.243 297 V C -0.110 176.096 176.094 0.187 0.000 1.039 297 V CA 2.994 65.394 62.300 0.166 0.000 1.016 297 V CB 0.489 32.381 31.823 0.115 0.000 0.650 297 V HN 0.262 8.825 8.190 0.204 -0.251 0.449 298 N N -2.961 115.855 118.700 0.193 0.000 2.555 298 N HA 0.007 nan 4.740 nan 0.000 0.265 298 N C -1.725 173.644 175.510 -0.234 0.000 1.135 298 N CA -0.434 52.605 53.050 -0.019 0.000 0.925 298 N CB 2.419 40.900 38.487 -0.010 0.000 1.662 298 N HN -0.478 8.343 8.380 0.263 -0.283 0.489 299 K N 0.737 120.735 120.400 -0.670 0.000 2.439 299 K HA -0.096 nan 4.320 nan 0.000 0.197 299 K C -0.108 176.353 176.600 -0.231 0.000 1.041 299 K CA 1.247 57.125 56.287 -0.681 0.000 0.970 299 K CB 0.080 32.152 32.500 -0.713 0.000 0.773 299 K HN 0.299 8.196 8.250 -0.590 0.000 0.479 300 I N 2.809 123.291 120.570 -0.147 0.000 2.312 300 I HA -0.069 nan 4.170 nan 0.000 0.291 300 I C -1.397 174.717 176.117 -0.004 0.000 1.031 300 I CA 0.005 61.271 61.300 -0.056 0.000 1.293 300 I CB 0.183 38.156 38.000 -0.045 0.000 1.403 300 I HN -0.387 8.004 8.210 -0.161 -0.278 0.484 301 T N 3.663 118.234 114.554 0.028 0.000 2.864 301 T HA 0.422 nan 4.350 nan 0.000 0.299 301 T C -2.381 172.381 174.700 0.103 0.000 1.166 301 T CA -2.119 60.019 62.100 0.063 0.000 1.007 301 T CB 2.904 71.805 68.868 0.055 0.000 1.219 301 T HN -0.117 8.137 8.240 0.022 0.000 0.506 302 Y N 1.906 122.193 120.300 -0.021 0.000 2.433 302 Y HA 0.303 nan 4.550 nan 0.000 0.337 302 Y C -1.566 174.284 175.900 -0.083 0.000 1.026 302 Y CA -0.195 57.869 58.100 -0.061 0.000 1.037 302 Y CB 2.807 41.216 38.460 -0.085 0.000 1.245 302 Y HN 0.652 9.026 8.280 0.156 0.000 0.443 303 G N 5.915 114.332 108.800 -0.639 0.000 2.526 303 G HA2 -0.279 nan 3.960 nan 0.000 0.250 303 G HA3 -0.279 nan 3.960 nan 0.000 0.250 303 G C -2.160 172.665 174.900 -0.126 0.000 1.289 303 G CA -0.571 44.309 45.100 -0.367 0.000 0.947 303 G HN 0.061 7.898 8.290 -0.755 0.000 0.517 304 A N 0.941 123.757 122.820 -0.008 0.000 2.666 304 A HA 0.136 nan 4.320 nan 0.000 0.301 304 A C -0.299 177.290 177.584 0.008 0.000 1.470 304 A CA -0.165 51.869 52.037 -0.005 0.000 1.159 304 A CB -0.585 18.422 19.000 0.012 0.000 1.116 304 A HN 0.111 8.302 8.150 0.069 0.000 0.548 305 c N 3.583 122.184 118.600 0.001 0.000 2.562 305 c HA 0.383 nan 4.570 nan 0.000 0.332 305 c C -2.055 172.046 174.090 0.018 0.000 1.201 305 c CA -2.347 53.995 56.329 0.022 0.000 1.803 305 c CB 1.091 43.625 42.510 0.039 0.000 2.328 305 c HN -0.184 8.037 8.230 -0.014 0.000 0.500 306 P HA 0.029 nan 4.420 nan 0.000 0.272 306 P C -1.808 175.538 177.300 0.077 0.000 1.230 306 P CA -0.535 62.571 63.100 0.010 0.000 0.788 306 P CB 0.625 32.332 31.700 0.011 0.000 0.949 307 K N 0.888 121.350 120.400 0.104 0.000 2.379 307 K HA 0.006 nan 4.320 nan 0.000 0.284 307 K C -0.014 176.739 176.600 0.256 0.000 1.044 307 K CA -0.052 56.355 56.287 0.201 0.000 0.974 307 K CB 0.780 33.441 32.500 0.269 0.000 0.962 307 K HN -0.103 8.163 8.250 0.027 0.000 0.474 308 Y N 4.165 124.534 120.300 0.116 0.000 2.511 308 Y HA 0.020 nan 4.550 nan 0.000 0.332 308 Y C -1.177 174.767 175.900 0.074 0.000 1.177 308 Y CA 1.588 59.742 58.100 0.089 0.000 1.422 308 Y CB 0.584 39.077 38.460 0.055 0.000 1.271 308 Y HN -0.037 8.426 8.280 0.304 0.000 0.550 309 V N 6.880 126.348 119.914 -0.744 0.000 3.078 309 V HA 0.237 nan 4.120 nan 0.000 0.311 309 V C -1.109 174.553 176.094 -0.719 0.000 1.138 309 V CA -1.096 60.889 62.300 -0.525 0.000 1.007 309 V CB 3.671 35.292 31.823 -0.337 0.000 1.045 309 V HN 0.177 7.717 8.190 -1.082 0.000 0.432 310 K N 1.176 121.356 120.400 -0.367 0.000 2.103 310 K HA -0.126 nan 4.320 nan 0.000 0.204 310 K C -0.670 175.814 176.600 -0.193 0.000 1.052 310 K CA 1.781 57.935 56.287 -0.222 0.000 0.945 310 K CB 0.159 32.607 32.500 -0.088 0.000 0.722 310 K HN 0.541 8.633 8.250 -0.264 0.000 0.443 311 Q N -0.815 118.870 119.800 -0.192 0.000 2.330 311 Q HA -0.098 nan 4.340 nan 0.000 0.279 311 Q C -0.795 175.137 176.000 -0.115 0.000 1.024 311 Q CA 0.782 56.503 55.803 -0.137 0.000 0.900 311 Q CB 0.430 29.083 28.738 -0.142 0.000 1.221 311 Q HN -0.397 7.737 8.270 -0.227 0.000 0.396 312 N N -1.555 117.105 118.700 -0.067 0.000 2.392 312 N HA -0.094 nan 4.740 nan 0.000 0.177 312 N C -1.032 174.463 175.510 -0.024 0.000 1.066 312 N CA 0.694 53.719 53.050 -0.041 0.000 0.895 312 N CB 0.660 39.136 38.487 -0.018 0.000 0.988 312 N HN 0.094 8.441 8.380 -0.056 0.000 0.457 313 T N -0.806 113.732 114.554 -0.028 0.000 2.971 313 T HA 0.353 nan 4.350 nan 0.000 0.304 313 T C -2.437 172.253 174.700 -0.018 0.000 1.038 313 T CA -0.474 61.619 62.100 -0.012 0.000 1.007 313 T CB 1.168 70.033 68.868 -0.005 0.000 1.055 313 T HN -0.894 7.323 8.240 -0.038 0.000 0.451 314 L N 6.225 127.450 121.223 0.003 0.000 2.504 314 L HA 0.467 nan 4.340 nan 0.000 0.265 314 L C -1.862 175.027 176.870 0.033 0.000 0.975 314 L CA -0.266 54.576 54.840 0.004 0.000 0.864 314 L CB 3.566 45.618 42.059 -0.011 0.000 1.212 314 L HN 0.710 9.302 8.230 0.022 -0.348 0.416 315 K N 3.713 124.125 120.400 0.021 0.000 2.211 315 K HA 0.520 nan 4.320 nan 0.000 0.275 315 K C -1.235 175.381 176.600 0.027 0.000 1.024 315 K CA -0.998 55.304 56.287 0.025 0.000 0.887 315 K CB 1.170 33.679 32.500 0.015 0.000 1.084 315 K HN 0.006 8.262 8.250 0.009 0.000 0.463 316 L N 5.910 127.153 121.223 0.034 0.000 2.260 316 L HA 0.130 nan 4.340 nan 0.000 0.289 316 L C -1.496 175.388 176.870 0.023 0.000 1.057 316 L CA -1.318 53.541 54.840 0.032 0.000 0.811 316 L CB 2.000 44.083 42.059 0.040 0.000 1.184 316 L HN 0.746 8.998 8.230 0.037 0.000 0.429 317 A N 6.564 129.396 122.820 0.019 0.000 2.546 317 A HA -0.088 nan 4.320 nan 0.000 0.243 317 A C -0.144 177.451 177.584 0.019 0.000 1.063 317 A CA 0.982 53.030 52.037 0.017 0.000 0.757 317 A CB 0.213 19.221 19.000 0.014 0.000 0.991 317 A HN 0.370 8.531 8.150 0.018 0.000 0.503 318 T N -1.881 112.686 114.554 0.022 0.000 3.296 318 T HA 0.300 nan 4.350 nan 0.000 0.285 318 T C -0.214 174.506 174.700 0.034 0.000 1.014 318 T CA -0.705 61.409 62.100 0.024 0.000 0.920 318 T CB 0.103 68.984 68.868 0.023 0.000 1.143 318 T HN 0.388 8.531 8.240 0.023 0.111 0.522 319 G N 1.577 110.400 108.800 0.039 0.000 2.608 319 G HA2 0.286 nan 3.960 nan 0.000 0.291 319 G HA3 0.286 nan 3.960 nan 0.000 0.291 319 G C -1.772 173.160 174.900 0.053 0.000 1.425 319 G CA 0.105 45.244 45.100 0.065 0.000 0.787 319 G HN -0.768 7.485 8.290 0.030 0.054 0.484 320 M N -2.647 117.000 119.600 0.078 0.000 2.036 320 M HA 0.102 nan 4.480 nan 0.000 0.276 320 M C -0.590 175.720 176.300 0.017 0.000 1.262 320 M CA 1.055 56.374 55.300 0.031 0.000 1.097 320 M CB 1.042 33.654 32.600 0.019 0.000 1.386 320 M HN 0.268 8.644 8.290 0.143 0.000 0.482 321 R N -1.744 118.746 120.500 -0.018 0.000 2.679 321 R HA -0.211 nan 4.340 nan 0.000 0.268 321 R C -0.639 175.671 176.300 0.016 0.000 1.044 321 R CA 0.919 57.014 56.100 -0.008 0.000 1.105 321 R CB 0.526 30.813 30.300 -0.022 0.000 0.989 321 R HN 0.140 8.380 8.270 -0.049 0.000 0.447 322 N N 3.703 122.413 118.700 0.017 0.000 2.462 322 N HA -0.011 nan 4.740 nan 0.000 0.242 322 N C -0.923 174.611 175.510 0.040 0.000 1.010 322 N CA 0.046 53.107 53.050 0.018 0.000 0.939 322 N CB 0.622 39.103 38.487 -0.010 0.000 1.127 322 N HN -0.079 8.306 8.380 0.009 0.000 0.509 323 V N 6.472 126.440 119.914 0.090 0.000 2.225 323 V HA 0.325 nan 4.120 nan 0.000 0.264 323 V C -1.024 175.095 176.094 0.043 0.000 1.067 323 V CA -2.960 59.389 62.300 0.081 0.000 0.903 323 V CB -0.970 30.943 31.823 0.150 0.000 1.136 323 V HN 0.114 8.390 8.190 0.143 0.000 0.456 324 P HA 0.062 nan 4.420 nan 0.000 0.271 324 P C -0.537 176.755 177.300 -0.012 0.000 1.244 324 P CA -0.350 62.744 63.100 -0.010 0.000 0.793 324 P CB 1.099 32.790 31.700 -0.014 0.000 0.984 325 E N 1.291 121.479 120.200 -0.021 0.000 2.028 325 E HA -0.246 nan 4.350 nan 0.000 0.190 325 E C 0.792 177.384 176.600 -0.013 0.000 0.984 325 E CA 1.947 58.335 56.400 -0.020 0.000 0.800 325 E CB -0.129 29.557 29.700 -0.023 0.000 0.758 325 E HN 0.237 8.582 8.360 -0.025 0.000 0.448 326 K N -0.865 119.528 120.400 -0.011 0.000 2.159 326 K HA 0.021 nan 4.320 nan 0.000 0.210 326 K C 0.210 176.807 176.600 -0.006 0.000 1.026 326 K CA 1.558 57.840 56.287 -0.008 0.000 0.959 326 K CB 0.845 33.340 32.500 -0.008 0.000 0.890 326 K HN -0.246 7.996 8.250 -0.014 0.000 0.459 327 Q N -1.901 117.895 119.800 -0.007 0.000 2.841 327 Q HA 0.124 nan 4.340 nan 0.000 0.309 327 Q C -1.791 174.205 176.000 -0.007 0.000 0.868 327 Q CA -0.388 55.412 55.803 -0.005 0.000 0.760 327 Q CB 2.566 31.301 28.738 -0.004 0.000 1.454 327 Q HN -0.265 8.000 8.270 -0.009 0.000 0.449 328 T N 0.000 114.551 114.554 -0.005 0.000 3.816 328 T HA 0.000 nan 4.350 nan 0.000 0.228 328 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 328 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 328 T HN 0.000 8.238 8.240 -0.004 0.000 0.658