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 1hgh_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 1.186 121.587 120.400 0.000 0.000 2.458 2 D HA 0.152 nan 4.640 nan 0.000 0.243 2 D C -1.338 174.962 176.300 0.000 0.000 1.146 2 D CA 0.753 54.754 54.000 0.000 0.000 0.877 2 D CB 0.611 41.412 40.800 0.000 0.000 1.176 2 D HN -0.108 8.262 8.370 0.000 0.000 0.461 3 L N 5.747 126.970 121.223 0.000 0.000 2.295 3 L HA 0.309 nan 4.340 nan 0.000 0.281 3 L C -1.188 175.683 176.870 0.000 0.000 1.018 3 L CA -1.247 53.593 54.840 0.000 0.000 0.841 3 L CB 1.323 43.382 42.059 0.000 0.000 1.218 3 L HN 0.310 8.540 8.230 0.000 0.000 0.424 4 P HA -0.157 nan 4.420 nan 0.000 0.217 4 P C 1.364 178.665 177.300 0.000 0.000 1.148 4 P CA 0.773 63.873 63.100 0.000 0.000 0.828 4 P CB 0.465 32.166 31.700 0.000 0.000 0.783 5 G N -2.177 106.623 108.800 0.000 0.000 4.754 5 G HA2 -0.333 nan 3.960 nan 0.000 0.222 5 G HA3 -0.333 nan 3.960 nan 0.000 0.222 5 G C 0.409 175.309 174.900 0.000 0.000 1.377 5 G CA 0.702 45.802 45.100 0.000 0.000 0.942 5 G HN 0.059 8.321 8.290 0.000 0.029 0.671 6 N N 1.107 119.807 118.700 0.000 0.000 2.216 6 N HA 0.023 nan 4.740 nan 0.000 0.282 6 N C -0.683 174.827 175.510 0.000 0.000 0.914 6 N CA -0.283 52.767 53.050 0.000 0.000 0.805 6 N CB 1.440 39.927 38.487 0.000 0.000 1.883 6 N HN 0.258 8.575 8.380 0.000 0.063 0.871 7 D N 1.523 121.923 120.400 0.000 0.000 2.399 7 D HA 0.045 nan 4.640 nan 0.000 0.241 7 D C -1.217 175.083 176.300 0.000 0.000 1.133 7 D CA 1.348 55.349 54.000 0.000 0.000 0.890 7 D CB 0.624 41.424 40.800 0.000 0.000 1.201 7 D HN -0.073 8.297 8.370 0.000 0.000 0.432 8 N N 1.311 120.011 118.700 0.000 0.000 2.577 8 N HA 0.111 nan 4.740 nan 0.000 0.275 8 N C -1.548 173.963 175.510 0.000 0.000 1.091 8 N CA 0.114 53.164 53.050 0.000 0.000 0.843 8 N CB 0.557 39.044 38.487 0.000 0.000 1.295 8 N HN 0.048 8.428 8.380 0.000 0.000 0.530 9 S N 0.950 116.651 115.700 0.000 0.000 2.661 9 S HA 0.410 nan 4.470 nan 0.000 0.268 9 S C -1.527 173.074 174.600 0.001 0.000 1.162 9 S CA -0.476 57.724 58.200 0.000 0.000 0.817 9 S CB 2.176 65.376 63.200 0.000 0.000 1.141 9 S HN 0.192 8.502 8.310 0.001 0.000 0.477 10 T N -2.739 111.815 114.554 0.001 0.000 2.858 10 T HA 0.915 nan 4.350 nan 0.000 0.285 10 T C -1.507 173.193 174.700 0.001 0.000 1.052 10 T CA -1.014 61.086 62.100 0.001 0.000 1.009 10 T CB 2.090 70.959 68.868 0.001 0.000 1.241 10 T HN 0.670 8.910 8.240 0.001 0.000 0.542 11 A N -0.809 122.011 122.820 0.001 0.000 2.566 11 A HA 0.411 nan 4.320 nan 0.000 0.292 11 A C -1.263 176.322 177.584 0.001 0.000 1.112 11 A CA -0.311 51.726 52.037 0.001 0.000 0.707 11 A CB 1.563 20.564 19.000 0.001 0.000 1.302 11 A HN -0.064 8.086 8.150 0.001 0.000 0.409 12 T N 1.790 116.344 114.554 0.001 0.000 2.841 12 T HA 0.257 nan 4.350 nan 0.000 0.285 12 T C -1.257 173.443 174.700 0.001 0.000 0.991 12 T CA 0.333 62.433 62.100 0.001 0.000 0.966 12 T CB 0.905 69.773 68.868 0.000 0.000 0.962 12 T HN -0.104 8.136 8.240 0.000 0.000 0.438 13 L N 5.405 126.629 121.223 0.002 0.000 2.356 13 L HA 0.337 nan 4.340 nan 0.000 0.277 13 L C -0.690 176.182 176.870 0.003 0.000 0.996 13 L CA 0.100 54.941 54.840 0.002 0.000 0.822 13 L CB 1.516 43.577 42.059 0.003 0.000 1.256 13 L HN 0.089 8.320 8.230 0.002 0.000 0.413 14 C N 4.569 123.871 119.300 0.002 0.000 2.379 14 C HA 0.315 nan 4.460 nan 0.000 0.323 14 C C -0.360 174.633 174.990 0.005 0.000 1.262 14 C CA -0.707 58.313 59.018 0.003 0.000 1.581 14 C CB 0.813 28.552 27.740 -0.001 0.000 2.221 14 C HN 0.193 8.424 8.230 0.001 0.000 0.497 15 L N 2.803 124.034 121.223 0.012 0.000 2.360 15 L HA 0.307 nan 4.340 nan 0.000 0.271 15 L C 0.373 177.258 176.870 0.025 0.000 1.057 15 L CA 0.224 55.076 54.840 0.020 0.000 0.803 15 L CB 0.930 43.005 42.059 0.027 0.000 1.207 15 L HN 0.381 8.619 8.230 0.014 0.000 0.445 16 G N -0.358 108.462 108.800 0.033 0.000 2.554 16 G HA2 0.075 nan 3.960 nan 0.000 0.306 16 G HA3 0.075 nan 3.960 nan 0.000 0.306 16 G C -2.155 172.786 174.900 0.068 0.000 1.320 16 G CA -0.207 44.905 45.100 0.020 0.000 0.800 16 G HN 0.101 8.412 8.290 0.034 0.000 0.481 17 H N -2.420 116.678 119.070 0.045 0.000 2.946 17 H HA 0.443 nan 4.556 nan 0.000 0.365 17 H C -1.254 174.161 175.328 0.144 0.000 1.197 17 H CA -0.840 55.252 56.048 0.074 0.000 1.131 17 H CB 0.939 30.752 29.762 0.085 0.000 1.849 17 H HN 0.424 8.432 8.280 -0.453 0.000 0.555 18 H N 0.318 119.451 119.070 0.104 0.000 2.639 18 H HA 0.126 nan 4.556 nan 0.000 0.373 18 H C -1.651 173.726 175.328 0.082 0.000 1.372 18 H CA -0.645 55.430 56.048 0.044 0.000 1.448 18 H CB 0.671 30.463 29.762 0.050 0.000 1.544 18 H HN 0.353 8.862 8.280 0.382 0.000 0.615 19 A N -1.854 120.891 122.820 -0.125 0.000 2.612 19 A HA 0.280 nan 4.320 nan 0.000 0.293 19 A C -2.208 175.256 177.584 -0.200 0.000 1.075 19 A CA -0.594 51.338 52.037 -0.174 0.000 0.680 19 A CB 2.611 21.572 19.000 -0.065 0.000 1.279 19 A HN 0.018 8.126 8.150 -0.070 0.000 0.411 20 V N -3.936 115.877 119.914 -0.168 0.000 2.769 20 V HA 0.569 nan 4.120 nan 0.000 0.312 20 V C -1.809 174.247 176.094 -0.064 0.000 1.061 20 V CA -3.419 58.813 62.300 -0.114 0.000 0.931 20 V CB 1.248 33.001 31.823 -0.117 0.000 1.010 20 V HN 0.513 9.003 8.190 -0.136 -0.381 0.433 21 P HA -0.104 nan 4.420 nan 0.000 0.216 21 P C -0.526 176.760 177.300 -0.023 0.000 1.153 21 P CA 1.952 65.036 63.100 -0.027 0.000 0.848 21 P CB 0.400 32.088 31.700 -0.020 0.000 0.787 22 N N -1.018 117.668 118.700 -0.023 0.000 2.171 22 N HA -0.127 nan 4.740 nan 0.000 0.209 22 N C 0.513 176.010 175.510 -0.020 0.000 1.036 22 N CA 0.443 53.483 53.050 -0.017 0.000 1.042 22 N CB 0.015 38.494 38.487 -0.013 0.000 1.280 22 N HN -0.361 7.976 8.380 -0.027 0.026 0.548 23 G N 0.030 108.817 108.800 -0.021 0.000 2.629 23 G HA2 -0.222 nan 3.960 nan 0.000 0.686 23 G HA3 -0.222 nan 3.960 nan 0.000 0.686 23 G C -1.418 173.476 174.900 -0.010 0.000 1.232 23 G CA -0.293 44.795 45.100 -0.020 0.000 0.803 23 G HN -0.123 8.156 8.290 -0.020 0.000 0.638 24 T N 1.481 116.031 114.554 -0.006 0.000 2.912 24 T HA 0.236 nan 4.350 nan 0.000 0.299 24 T C -1.109 173.590 174.700 -0.001 0.000 1.052 24 T CA -0.745 61.354 62.100 -0.002 0.000 0.996 24 T CB 2.847 71.716 68.868 0.002 0.000 1.070 24 T HN 0.310 8.545 8.240 -0.007 0.000 0.465 25 L N 5.137 126.359 121.223 -0.001 0.000 2.326 25 L HA 0.721 nan 4.340 nan 0.000 0.278 25 L C -1.002 175.867 176.870 -0.001 0.000 1.092 25 L CA -0.225 54.614 54.840 -0.002 0.000 0.810 25 L CB 0.573 42.630 42.059 -0.003 0.000 1.153 25 L HN 0.121 8.351 8.230 -0.001 0.000 0.439 26 V N -3.670 116.243 119.914 -0.001 0.000 3.102 26 V HA 0.669 nan 4.120 nan 0.000 0.312 26 V C -1.779 174.313 176.094 -0.003 0.000 1.135 26 V CA -3.493 58.807 62.300 -0.001 0.000 1.022 26 V CB 3.301 35.126 31.823 0.003 0.000 1.056 26 V HN 0.744 8.933 8.190 -0.001 0.000 0.436 27 K N 0.848 121.245 120.400 -0.005 0.000 2.098 27 K HA 0.688 nan 4.320 nan 0.000 0.257 27 K C -0.301 176.295 176.600 -0.006 0.000 0.999 27 K CA -0.163 56.119 56.287 -0.008 0.000 0.924 27 K CB 1.355 33.846 32.500 -0.014 0.000 1.028 27 K HN 0.355 8.602 8.250 -0.005 0.000 0.466 28 T N 0.524 115.074 114.554 -0.007 0.000 2.778 28 T HA 0.298 nan 4.350 nan 0.000 0.293 28 T C -0.301 174.394 174.700 -0.007 0.000 1.144 28 T CA -0.896 61.200 62.100 -0.005 0.000 1.010 28 T CB 1.993 70.859 68.868 -0.004 0.000 1.325 28 T HN 0.273 8.508 8.240 -0.009 0.000 0.515 29 I N 1.061 121.627 120.570 -0.006 0.000 2.233 29 I HA -0.073 nan 4.170 nan 0.000 0.243 29 I C 1.477 177.590 176.117 -0.006 0.000 1.093 29 I CA 2.128 63.424 61.300 -0.006 0.000 1.380 29 I CB -0.727 37.271 38.000 -0.005 0.000 1.067 29 I HN 0.252 8.459 8.210 -0.004 0.000 0.413 30 T N -5.171 109.380 114.554 -0.005 0.000 3.051 30 T HA 0.078 nan 4.350 nan 0.000 0.255 30 T C -0.445 174.252 174.700 -0.005 0.000 1.085 30 T CA 0.630 62.727 62.100 -0.005 0.000 1.109 30 T CB 0.176 69.041 68.868 -0.004 0.000 0.921 30 T HN -0.137 8.100 8.240 -0.005 0.000 0.488 31 D N 0.304 120.700 120.400 -0.005 0.000 2.490 31 D HA 0.244 nan 4.640 nan 0.000 0.232 31 D C -0.877 175.419 176.300 -0.007 0.000 1.053 31 D CA -1.125 52.872 54.000 -0.005 0.000 0.914 31 D CB 3.076 43.873 40.800 -0.004 0.000 1.431 31 D HN -0.515 7.852 8.370 -0.006 0.000 0.483 32 D N -2.119 118.276 120.400 -0.007 0.000 2.469 32 D HA -0.019 nan 4.640 nan 0.000 0.213 32 D C -0.722 175.574 176.300 -0.008 0.000 1.135 32 D CA 0.126 54.121 54.000 -0.009 0.000 0.834 32 D CB 1.323 42.116 40.800 -0.011 0.000 1.009 32 D HN 0.132 8.498 8.370 -0.006 0.000 0.507 33 Q N -0.856 118.940 119.800 -0.006 0.000 2.414 33 Q HA 0.174 nan 4.340 nan 0.000 0.256 33 Q C -1.775 174.223 176.000 -0.003 0.000 0.974 33 Q CA -0.702 55.098 55.803 -0.005 0.000 0.723 33 Q CB 2.232 30.968 28.738 -0.004 0.000 1.281 33 Q HN -0.513 7.754 8.270 -0.005 0.000 0.470 34 I N 2.922 123.491 120.570 -0.003 0.000 2.608 34 I HA 0.289 nan 4.170 nan 0.000 0.295 34 I C -2.561 173.555 176.117 -0.001 0.000 1.049 34 I CA -1.905 59.394 61.300 -0.002 0.000 1.063 34 I CB 4.045 42.043 38.000 -0.002 0.000 1.248 34 I HN 0.759 8.967 8.210 -0.003 0.000 0.424 35 E N 7.263 127.462 120.200 -0.001 0.000 2.167 35 E HA 0.593 nan 4.350 nan 0.000 0.284 35 E C -1.278 175.321 176.600 -0.002 0.000 1.016 35 E CA -1.004 55.395 56.400 -0.002 0.000 0.817 35 E CB 1.689 31.388 29.700 -0.003 0.000 1.080 35 E HN 0.103 8.463 8.360 -0.000 0.000 0.397 36 V N 1.262 121.175 119.914 -0.002 0.000 2.994 36 V HA 0.774 nan 4.120 nan 0.000 0.318 36 V C 0.184 176.275 176.094 -0.006 0.000 1.085 36 V CA -3.076 59.225 62.300 0.001 0.000 0.998 36 V CB 2.106 33.934 31.823 0.007 0.000 1.063 36 V HN 0.735 8.820 8.190 -0.001 0.104 0.447 37 T N 3.527 118.076 114.554 -0.009 0.000 2.737 37 T HA -0.288 nan 4.350 nan 0.000 0.269 37 T C -0.222 174.474 174.700 -0.008 0.000 1.040 37 T CA 4.634 66.713 62.100 -0.034 0.000 1.142 37 T CB 0.039 68.893 68.868 -0.023 0.000 0.861 37 T HN 0.669 8.911 8.240 0.004 0.000 0.456 38 N N -2.909 115.800 118.700 0.015 0.000 2.859 38 N HA 0.082 nan 4.740 nan 0.000 0.250 38 N C -2.609 172.913 175.510 0.020 0.000 1.341 38 N CA -0.201 52.861 53.050 0.019 0.000 0.881 38 N CB 2.776 41.283 38.487 0.033 0.000 1.516 38 N HN -0.491 7.878 8.380 0.020 0.023 0.503 39 A N -0.733 122.097 122.820 0.018 0.000 2.588 39 A HA 0.630 nan 4.320 nan 0.000 0.290 39 A C -2.399 175.196 177.584 0.018 0.000 1.136 39 A CA -0.928 51.120 52.037 0.018 0.000 0.681 39 A CB 3.299 22.307 19.000 0.014 0.000 1.282 39 A HN 0.134 8.294 8.150 0.016 0.000 0.421 40 T N -1.340 113.226 114.554 0.020 0.000 2.933 40 T HA 0.261 nan 4.350 nan 0.000 0.305 40 T C -2.402 172.313 174.700 0.026 0.000 1.092 40 T CA -0.869 61.243 62.100 0.021 0.000 1.008 40 T CB 2.994 71.873 68.868 0.019 0.000 1.102 40 T HN 0.349 8.499 8.240 0.022 0.103 0.469 41 E N 5.753 125.969 120.200 0.026 0.000 2.259 41 E HA 0.421 nan 4.350 nan 0.000 0.281 41 E C -0.944 175.684 176.600 0.046 0.000 1.027 41 E CA -0.743 55.678 56.400 0.034 0.000 0.838 41 E CB 0.526 30.242 29.700 0.027 0.000 1.066 41 E HN 0.283 8.656 8.360 0.022 0.000 0.401 42 L N 4.550 125.819 121.223 0.077 0.000 2.693 42 L HA 0.256 nan 4.340 nan 0.000 0.235 42 L C -1.158 175.808 176.870 0.160 0.000 1.127 42 L CA -0.044 54.866 54.840 0.116 0.000 0.914 42 L CB 1.129 43.310 42.059 0.204 0.000 1.193 42 L HN 0.501 8.776 8.230 0.076 0.000 0.502 43 V N -0.817 119.167 119.914 0.117 0.000 2.347 43 V HA 0.164 nan 4.120 nan 0.000 0.280 43 V C -1.326 174.804 176.094 0.061 0.000 1.021 43 V CA -1.833 60.531 62.300 0.106 0.000 0.847 43 V CB 0.060 31.914 31.823 0.051 0.000 0.990 43 V HN -0.601 7.909 8.190 0.081 -0.272 0.444 44 Q N 7.953 127.789 119.800 0.060 0.000 2.296 44 Q HA 0.072 nan 4.340 nan 0.000 0.263 44 Q C -0.093 175.936 176.000 0.048 0.000 1.026 44 Q CA -0.595 55.236 55.803 0.047 0.000 0.912 44 Q CB 0.506 29.272 28.738 0.046 0.000 1.198 44 Q HN 0.492 8.705 8.270 0.075 0.102 0.407 45 S N 5.264 120.988 115.700 0.040 0.000 2.730 45 S HA 0.152 nan 4.470 nan 0.000 0.244 45 S C -0.986 173.640 174.600 0.043 0.000 1.022 45 S CA -0.700 57.524 58.200 0.040 0.000 1.014 45 S CB 0.431 63.648 63.200 0.027 0.000 0.963 45 S HN 0.303 8.634 8.310 0.035 0.000 0.540 46 S N 0.053 115.778 115.700 0.041 0.000 2.541 46 S HA 0.239 nan 4.470 nan 0.000 0.280 46 S C -1.342 173.282 174.600 0.040 0.000 1.112 46 S CA -0.709 57.514 58.200 0.038 0.000 0.925 46 S CB 2.169 65.386 63.200 0.030 0.000 1.067 46 S HN -0.704 7.630 8.310 0.040 0.000 0.479 47 S N 2.509 118.233 115.700 0.040 0.000 2.722 47 S HA 0.420 nan 4.470 nan 0.000 0.292 47 S C 1.042 175.661 174.600 0.031 0.000 1.135 47 S CA -1.433 56.791 58.200 0.039 0.000 1.003 47 S CB 1.636 64.860 63.200 0.041 0.000 1.067 47 S HN -0.020 8.312 8.310 0.037 0.000 0.546 48 T N -0.696 113.876 114.554 0.030 0.000 3.023 48 T HA 0.119 nan 4.350 nan 0.000 0.266 48 T C 1.419 176.132 174.700 0.022 0.000 1.093 48 T CA 0.194 62.308 62.100 0.024 0.000 1.129 48 T CB 0.443 69.325 68.868 0.024 0.000 0.899 48 T HN 0.172 8.433 8.240 0.034 0.000 0.491 49 G N 2.336 111.150 108.800 0.024 0.000 2.175 49 G HA2 -0.391 nan 3.960 nan 0.000 0.244 49 G HA3 -0.391 nan 3.960 nan 0.000 0.244 49 G C -1.323 173.588 174.900 0.018 0.000 0.982 49 G CA -0.192 44.921 45.100 0.020 0.000 0.641 49 G HN -0.123 8.156 8.290 0.028 0.028 0.527 50 K N -0.349 120.063 120.400 0.020 0.000 2.427 50 K HA 0.343 nan 4.320 nan 0.000 0.252 50 K C -1.172 175.442 176.600 0.022 0.000 0.931 50 K CA -1.510 54.787 56.287 0.017 0.000 0.793 50 K CB 3.154 35.663 32.500 0.014 0.000 1.211 50 K HN -0.460 7.735 8.250 0.023 0.069 0.426 51 I N 4.156 124.738 120.570 0.019 0.000 2.363 51 I HA 0.010 nan 4.170 nan 0.000 0.292 51 I C -0.702 175.431 176.117 0.027 0.000 1.075 51 I CA -0.545 60.770 61.300 0.026 0.000 1.333 51 I CB 0.053 38.061 38.000 0.013 0.000 1.415 51 I HN 0.669 8.783 8.210 0.012 0.103 0.502 52 c N 9.340 127.962 118.600 0.037 0.000 2.648 52 c HA -0.096 nan 4.570 nan 0.000 0.419 52 c C 0.708 174.816 174.090 0.031 0.000 1.352 52 c CA 0.598 56.944 56.329 0.029 0.000 1.816 52 c CB -1.522 41.005 42.510 0.029 0.000 2.598 52 c HN 0.180 8.437 8.230 0.046 0.000 0.598 53 N N 3.352 122.062 118.700 0.017 0.000 2.413 53 N HA -0.221 nan 4.740 nan 0.000 0.207 53 N C -0.839 174.678 175.510 0.011 0.000 1.206 53 N CA -0.195 52.865 53.050 0.016 0.000 0.832 53 N CB -0.207 38.285 38.487 0.008 0.000 1.037 53 N HN 0.520 8.908 8.380 0.012 0.000 0.467 54 N N -1.798 116.901 118.700 -0.002 0.000 2.446 54 N HA 0.263 nan 4.740 nan 0.000 0.272 54 N C -2.507 172.952 175.510 -0.085 0.000 1.127 54 N CA -1.425 51.604 53.050 -0.036 0.000 0.896 54 N CB 3.405 41.877 38.487 -0.025 0.000 1.658 54 N HN -0.862 7.413 8.380 0.008 0.110 0.483 55 P HA 0.033 nan 4.420 nan 0.000 0.249 55 P C -0.895 176.251 177.300 -0.257 0.000 1.229 55 P CA 0.821 63.788 63.100 -0.222 0.000 0.788 55 P CB 0.290 31.850 31.700 -0.233 0.000 1.072 56 H N -1.462 117.658 119.070 0.083 0.000 2.499 56 H HA 0.178 nan 4.556 nan 0.000 0.352 56 H C -0.832 174.531 175.328 0.059 0.000 1.237 56 H CA -1.189 54.920 56.048 0.102 0.000 1.343 56 H CB 1.388 31.254 29.762 0.172 0.000 1.578 56 H HN -0.144 7.955 8.280 -0.217 0.051 0.577 57 R N 2.090 122.696 120.500 0.178 0.000 2.296 57 R HA 0.128 nan 4.340 nan 0.000 0.327 57 R C -0.878 175.490 176.300 0.113 0.000 1.137 57 R CA -0.857 55.313 56.100 0.116 0.000 1.020 57 R CB -0.270 30.095 30.300 0.108 0.000 1.110 57 R HN 0.126 8.856 8.270 0.221 -0.328 0.499 58 I N 6.182 126.792 120.570 0.066 0.000 2.441 58 I HA 0.104 nan 4.170 nan 0.000 0.287 58 I C -1.076 175.037 176.117 -0.006 0.000 1.049 58 I CA -0.094 61.214 61.300 0.013 0.000 1.381 58 I CB 0.681 38.675 38.000 -0.009 0.000 1.409 58 I HN 0.126 8.370 8.210 0.057 0.000 0.523 59 L N 9.720 130.900 121.223 -0.071 0.000 2.294 59 L HA 0.327 nan 4.340 nan 0.000 0.283 59 L C -2.285 174.360 176.870 -0.376 0.000 1.015 59 L CA -1.506 53.248 54.840 -0.143 0.000 0.831 59 L CB 2.799 44.798 42.059 -0.099 0.000 1.217 59 L HN 0.472 8.636 8.230 -0.110 0.000 0.420 60 D N 6.369 126.637 120.400 -0.219 0.000 2.312 60 D HA 0.208 nan 4.640 nan 0.000 0.252 60 D C 0.482 176.623 176.300 -0.264 0.000 1.150 60 D CA -0.525 53.332 54.000 -0.238 0.000 0.870 60 D CB 1.442 42.183 40.800 -0.098 0.000 1.153 60 D HN 0.287 8.593 8.370 -0.106 0.000 0.457 61 G N 3.744 112.260 108.800 -0.472 0.000 2.744 61 G HA2 -0.062 nan 3.960 nan 0.000 0.211 61 G HA3 -0.062 nan 3.960 nan 0.000 0.211 61 G C 0.304 175.177 174.900 -0.044 0.000 1.143 61 G CA 0.000 44.808 45.100 -0.487 0.000 0.788 61 G HN 0.294 8.327 8.290 -0.427 0.000 0.534 62 I N -0.005 120.576 120.570 0.019 0.000 4.907 62 I HA -0.665 nan 4.170 nan 0.000 0.038 62 I C -1.304 174.855 176.117 0.070 0.000 0.635 62 I CA 1.946 63.291 61.300 0.075 0.000 0.208 62 I CB -1.931 36.154 38.000 0.141 0.000 0.321 62 I HN 0.068 8.529 8.210 -0.045 -0.278 0.150 63 D N -0.034 120.430 120.400 0.107 0.000 2.615 63 D HA 0.099 nan 4.640 nan 0.000 0.236 63 D C -0.803 175.473 176.300 -0.041 0.000 1.233 63 D CA -1.247 52.795 54.000 0.069 0.000 0.829 63 D CB -0.796 40.112 40.800 0.179 0.000 1.024 63 D HN -0.020 8.441 8.370 0.151 0.000 0.490 64 c N -0.345 118.206 118.600 -0.081 0.000 2.379 64 c HA 0.524 nan 4.570 nan 0.000 0.323 64 c C -0.025 173.979 174.090 -0.143 0.000 1.262 64 c CA -0.738 55.470 56.329 -0.202 0.000 1.581 64 c CB 1.896 44.203 42.510 -0.338 0.000 2.221 64 c HN -0.225 7.788 8.230 -0.044 0.191 0.497 65 T N 0.451 114.936 114.554 -0.115 0.000 2.788 65 T HA 0.300 nan 4.350 nan 0.000 0.287 65 T C 0.812 175.335 174.700 -0.294 0.000 1.007 65 T CA -1.209 60.827 62.100 -0.107 0.000 1.005 65 T CB 1.353 70.206 68.868 -0.025 0.000 1.012 65 T HN 0.292 8.474 8.240 -0.096 0.000 0.530 66 L N 0.873 121.760 121.223 -0.561 0.000 2.046 66 L HA -0.175 nan 4.340 nan 0.000 0.208 66 L C 1.174 177.677 176.870 -0.612 0.000 1.077 66 L CA 3.296 57.538 54.840 -0.997 0.000 0.747 66 L CB 0.080 41.336 42.059 -1.338 0.000 0.896 66 L HN 0.435 8.743 8.230 -0.472 -0.362 0.432 67 I N -1.603 118.695 120.570 -0.453 0.000 2.226 67 I HA -0.517 nan 4.170 nan 0.000 0.245 67 I C 1.954 177.891 176.117 -0.300 0.000 1.100 67 I CA 3.126 64.183 61.300 -0.404 0.000 1.374 67 I CB -1.475 36.288 38.000 -0.396 0.000 1.057 67 I HN -0.158 7.821 8.210 -0.385 0.000 0.413 68 D N -0.226 120.067 120.400 -0.178 0.000 2.144 68 D HA -0.247 nan 4.640 nan 0.000 0.200 68 D C 2.401 178.599 176.300 -0.169 0.000 0.978 68 D CA 3.589 57.514 54.000 -0.125 0.000 0.833 68 D CB -0.434 40.339 40.800 -0.046 0.000 0.961 68 D HN -0.553 7.744 8.370 -0.122 0.000 0.470 69 A N -0.202 122.471 122.820 -0.246 0.000 1.933 69 A HA -0.217 nan 4.320 nan 0.000 0.218 69 A C 1.547 179.061 177.584 -0.118 0.000 1.175 69 A CA 2.965 54.892 52.037 -0.183 0.000 0.628 69 A CB -0.451 18.339 19.000 -0.349 0.000 0.814 69 A HN -0.276 7.688 8.150 -0.310 0.000 0.444 70 L N -1.982 119.097 121.223 -0.240 0.000 2.005 70 L HA -0.220 nan 4.340 nan 0.000 0.207 70 L C 1.460 178.229 176.870 -0.169 0.000 1.072 70 L CA 2.840 57.518 54.840 -0.270 0.000 0.744 70 L CB 0.061 41.824 42.059 -0.492 0.000 0.895 70 L HN -0.433 7.494 8.230 -0.329 0.106 0.433 71 L N -5.004 116.064 121.223 -0.258 0.000 2.093 71 L HA -0.282 nan 4.340 nan 0.000 0.208 71 L C 0.849 177.691 176.870 -0.048 0.000 1.085 71 L CA 2.036 56.702 54.840 -0.291 0.000 0.755 71 L CB 0.575 42.209 42.059 -0.708 0.000 0.904 71 L HN 0.164 8.208 8.230 -0.311 0.000 0.435 72 G N -5.750 103.068 108.800 0.030 0.000 2.327 72 G HA2 -0.414 nan 3.960 nan 0.000 0.159 72 G HA3 -0.414 nan 3.960 nan 0.000 0.159 72 G C -1.717 173.252 174.900 0.115 0.000 1.056 72 G CA -0.790 44.354 45.100 0.073 0.000 0.751 72 G HN -0.137 8.137 8.290 -0.028 0.000 0.488 73 D N 1.931 122.402 120.400 0.119 0.000 2.533 73 D HA 0.038 nan 4.640 nan 0.000 0.236 73 D C -0.220 176.087 176.300 0.011 0.000 1.137 73 D CA -0.678 53.349 54.000 0.046 0.000 0.867 73 D CB 1.024 41.863 40.800 0.064 0.000 1.170 73 D HN -0.599 7.825 8.370 0.091 0.000 0.474 74 P HA -0.293 nan 4.420 nan 0.000 0.216 74 P C 1.170 178.525 177.300 0.091 0.000 1.157 74 P CA 2.609 65.741 63.100 0.053 0.000 0.880 74 P CB -0.019 31.716 31.700 0.059 0.000 0.791 75 H N -4.006 115.086 119.070 0.037 0.000 2.521 75 H HA -0.064 nan 4.556 nan 0.000 0.286 75 H C 0.849 176.210 175.328 0.056 0.000 1.034 75 H CA 2.636 58.713 56.048 0.048 0.000 1.278 75 H CB -0.765 29.031 29.762 0.056 0.000 1.386 75 H HN -0.228 8.436 8.280 0.275 -0.219 0.567 76 c N 0.147 118.593 118.600 -0.257 0.000 2.780 76 c HA 0.268 nan 4.570 nan 0.000 0.287 76 c C 0.484 174.630 174.090 0.094 0.000 1.288 76 c CA -0.924 55.350 56.329 -0.091 0.000 1.713 76 c CB -0.993 41.411 42.510 -0.175 0.000 1.955 76 c HN -0.054 7.884 8.230 -0.183 0.182 0.613 77 D N 2.079 122.497 120.400 0.031 0.000 2.309 77 D HA -0.171 nan 4.640 nan 0.000 0.212 77 D C 1.775 178.075 176.300 -0.001 0.000 0.968 77 D CA 3.503 57.524 54.000 0.034 0.000 0.882 77 D CB -0.409 40.404 40.800 0.022 0.000 0.918 77 D HN 0.187 8.402 8.370 0.016 0.164 0.503 78 V N -1.140 118.722 119.914 -0.086 0.000 2.453 78 V HA -0.304 nan 4.120 nan 0.000 0.252 78 V C 1.687 177.565 176.094 -0.360 0.000 1.068 78 V CA 2.739 64.871 62.300 -0.280 0.000 1.070 78 V CB -0.674 30.838 31.823 -0.518 0.000 0.664 78 V HN -0.251 7.852 8.190 -0.057 0.054 0.461 79 F N -3.879 116.077 119.950 0.010 0.000 2.773 79 F HA 0.138 nan 4.527 nan 0.000 0.304 79 F C 0.012 175.866 175.800 0.089 0.000 1.129 79 F CA -0.167 57.867 58.000 0.057 0.000 1.378 79 F CB -0.466 38.577 39.000 0.072 0.000 1.095 79 F HN -0.343 8.010 8.300 0.145 0.035 0.565 80 Q N 0.646 120.543 119.800 0.162 0.000 2.286 80 Q HA -0.322 nan 4.340 nan 0.000 0.290 80 Q C 0.031 176.122 176.000 0.152 0.000 1.049 80 Q CA 1.727 57.618 55.803 0.147 0.000 0.923 80 Q CB -0.150 28.634 28.738 0.077 0.000 1.183 80 Q HN -0.533 7.717 8.270 0.085 0.071 0.383 81 N N -0.914 117.898 118.700 0.186 0.000 2.753 81 N HA -0.450 nan 4.740 nan 0.000 0.251 81 N C -0.819 174.795 175.510 0.173 0.000 1.097 81 N CA 1.367 54.512 53.050 0.158 0.000 0.786 81 N CB -1.131 37.410 38.487 0.090 0.000 1.137 81 N HN 0.622 9.139 8.380 0.227 0.000 0.566 82 E N -1.539 118.821 120.200 0.266 0.000 2.391 82 E HA 0.100 nan 4.350 nan 0.000 0.255 82 E C -0.739 176.067 176.600 0.342 0.000 1.187 82 E CA -0.620 55.968 56.400 0.314 0.000 0.941 82 E CB 1.670 31.636 29.700 0.443 0.000 1.010 82 E HN -0.262 8.220 8.360 0.306 0.061 0.458 83 T N -5.158 109.587 114.554 0.318 0.000 2.843 83 T HA 0.865 nan 4.350 nan 0.000 0.302 83 T C -1.596 173.274 174.700 0.283 0.000 1.232 83 T CA -1.685 60.465 62.100 0.082 0.000 1.009 83 T CB 2.279 71.101 68.868 -0.076 0.000 1.254 83 T HN -0.184 8.250 8.240 0.324 0.000 0.504 84 W N -2.514 118.834 121.300 0.079 0.000 3.153 84 W HA 0.421 nan 4.660 nan 0.000 0.316 84 W C -1.853 174.691 176.519 0.043 0.000 1.255 84 W CA -0.442 56.940 57.345 0.062 0.000 1.192 84 W CB 1.346 30.863 29.460 0.096 0.000 1.400 84 W HN -0.132 7.606 8.180 -0.737 0.000 0.568 85 D N -0.435 120.085 120.400 0.199 0.000 2.323 85 D HA 0.231 nan 4.640 nan 0.000 0.218 85 D C -0.981 175.372 176.300 0.089 0.000 0.973 85 D CA 2.435 56.517 54.000 0.136 0.000 0.890 85 D CB 2.506 43.414 40.800 0.181 0.000 1.011 85 D HN 0.459 8.853 8.370 0.227 0.112 0.499 86 L N -2.736 118.538 121.223 0.086 0.000 2.439 86 L HA 0.391 nan 4.340 nan 0.000 0.270 86 L C -2.832 174.046 176.870 0.013 0.000 0.972 86 L CA -0.079 54.691 54.840 -0.117 0.000 0.836 86 L CB 3.169 44.933 42.059 -0.491 0.000 1.255 86 L HN -0.544 7.781 8.230 0.158 0.000 0.404 87 F N 8.664 128.438 119.950 -0.294 0.000 2.411 87 F HA 0.480 nan 4.527 nan 0.000 0.355 87 F C -1.962 173.639 175.800 -0.331 0.000 1.117 87 F CA -1.472 56.207 58.000 -0.535 0.000 1.139 87 F CB 2.117 40.465 39.000 -1.086 0.000 1.120 87 F HN 0.136 8.450 8.300 0.022 0.000 0.493 88 V N 8.768 128.482 119.914 -0.332 0.000 2.383 88 V HA 0.258 nan 4.120 nan 0.000 0.275 88 V C -1.428 174.586 176.094 -0.133 0.000 1.036 88 V CA -0.980 61.220 62.300 -0.166 0.000 0.889 88 V CB 0.044 31.767 31.823 -0.167 0.000 0.985 88 V HN 0.535 8.345 8.190 -0.635 0.000 0.459 89 E N 7.445 127.648 120.200 0.005 0.000 2.204 89 E HA 0.449 nan 4.350 nan 0.000 0.276 89 E C -1.354 175.240 176.600 -0.010 0.000 0.974 89 E CA -0.907 55.509 56.400 0.026 0.000 0.815 89 E CB 2.380 32.108 29.700 0.046 0.000 1.119 89 E HN 0.711 9.077 8.360 0.010 0.000 0.393 90 R N 1.160 121.656 120.500 -0.006 0.000 2.604 90 R HA 0.469 nan 4.340 nan 0.000 0.287 90 R C 1.699 178.011 176.300 0.020 0.000 0.970 90 R CA -2.735 53.367 56.100 0.003 0.000 0.946 90 R CB 1.601 31.907 30.300 0.009 0.000 1.127 90 R HN 0.635 8.903 8.270 -0.003 0.000 0.473 91 S N 3.863 119.575 115.700 0.020 0.000 2.469 91 S HA -0.195 nan 4.470 nan 0.000 0.238 91 S C 0.755 175.384 174.600 0.048 0.000 0.998 91 S CA 3.045 61.260 58.200 0.025 0.000 0.957 91 S CB -0.207 63.003 63.200 0.016 0.000 0.764 91 S HN 0.779 9.478 8.310 0.015 -0.380 0.514 92 K N -0.965 119.475 120.400 0.066 0.000 2.444 92 K HA 0.090 nan 4.320 nan 0.000 0.193 92 K C -0.228 176.484 176.600 0.187 0.000 1.024 92 K CA -1.184 55.170 56.287 0.111 0.000 1.077 92 K CB -0.205 32.360 32.500 0.107 0.000 0.833 92 K HN -0.124 8.106 8.250 0.053 0.052 0.517 93 A N 0.524 123.420 122.820 0.126 0.000 2.466 93 A HA 0.027 nan 4.320 nan 0.000 0.238 93 A C -1.344 176.340 177.584 0.166 0.000 1.074 93 A CA 0.706 52.802 52.037 0.098 0.000 0.774 93 A CB 0.654 19.668 19.000 0.025 0.000 1.015 93 A HN -0.539 7.591 8.150 0.081 0.069 0.498 94 F N 0.270 120.286 119.950 0.110 0.000 2.631 94 F HA 0.301 nan 4.527 nan 0.000 0.308 94 F C -2.125 173.767 175.800 0.153 0.000 1.097 94 F CA -1.892 56.147 58.000 0.064 0.000 0.952 94 F CB 2.649 41.636 39.000 -0.021 0.000 1.307 94 F HN -0.109 7.958 8.300 -0.388 0.000 0.450 95 S N -0.459 115.384 115.700 0.238 0.000 2.565 95 S HA 0.090 nan 4.470 nan 0.000 0.290 95 S C -1.644 173.138 174.600 0.304 0.000 1.150 95 S CA -0.376 57.974 58.200 0.250 0.000 1.058 95 S CB 1.547 64.906 63.200 0.266 0.000 1.032 95 S HN -0.118 8.342 8.310 0.251 0.000 0.510 96 N N 2.068 120.928 118.700 0.267 0.000 2.639 96 N HA 0.096 nan 4.740 nan 0.000 0.265 96 N C -2.607 172.977 175.510 0.123 0.000 1.689 96 N CA 0.376 53.553 53.050 0.211 0.000 0.813 96 N CB 0.711 39.359 38.487 0.269 0.000 1.353 96 N HN 0.281 9.198 8.380 0.287 -0.365 0.510 97 c N -1.403 117.244 118.600 0.079 0.000 3.214 97 c HA 0.342 nan 4.570 nan 0.000 0.378 97 c C -1.533 172.550 174.090 -0.011 0.000 2.231 97 c CA -1.664 54.619 56.329 -0.076 0.000 1.192 97 c CB 2.372 44.665 42.510 -0.363 0.000 2.621 97 c HN -0.478 7.833 8.230 0.136 0.000 0.433 98 Y N 2.293 122.473 120.300 -0.200 0.000 2.717 98 Y HA -0.093 nan 4.550 nan 0.000 0.330 98 Y C -1.763 174.273 175.900 0.227 0.000 1.217 98 Y CA -0.460 57.665 58.100 0.042 0.000 1.506 98 Y CB 0.402 38.905 38.460 0.071 0.000 1.268 98 Y HN 0.031 8.098 8.280 -0.354 0.000 0.561 99 P HA -0.010 nan 4.420 nan 0.000 0.266 99 P C -2.163 175.358 177.300 0.367 0.000 1.215 99 P CA 0.319 63.506 63.100 0.145 0.000 0.763 99 P CB 0.019 31.687 31.700 -0.053 0.000 0.806 100 Y N 0.369 120.772 120.300 0.171 0.000 2.634 100 Y HA 0.744 nan 4.550 nan 0.000 0.340 100 Y C -2.348 173.578 175.900 0.043 0.000 1.058 100 Y CA -2.918 55.254 58.100 0.120 0.000 1.081 100 Y CB 3.492 41.980 38.460 0.047 0.000 1.295 100 Y HN -0.321 7.974 8.280 0.025 0.000 0.487 101 D N -2.545 117.904 120.400 0.081 0.000 2.661 101 D HA 0.128 nan 4.640 nan 0.000 0.228 101 D C -2.299 174.034 176.300 0.054 0.000 1.183 101 D CA -1.129 52.841 54.000 -0.050 0.000 0.844 101 D CB 3.929 44.691 40.800 -0.063 0.000 1.555 101 D HN 0.337 8.819 8.370 0.186 0.000 0.453 102 V N -0.125 119.826 119.914 0.063 0.000 2.349 102 V HA 0.368 nan 4.120 nan 0.000 0.284 102 V C -0.784 175.296 176.094 -0.022 0.000 1.014 102 V CA -3.019 59.284 62.300 0.005 0.000 0.826 102 V CB 0.978 32.870 31.823 0.115 0.000 1.009 102 V HN 0.359 8.578 8.190 0.049 0.000 0.431 103 P HA -0.215 nan 4.420 nan 0.000 0.217 103 P C -0.454 176.862 177.300 0.027 0.000 1.162 103 P CA 2.512 65.583 63.100 -0.049 0.000 0.901 103 P CB 0.377 32.039 31.700 -0.064 0.000 0.793 104 D N -4.334 116.104 120.400 0.064 0.000 2.634 104 D HA 0.177 nan 4.640 nan 0.000 0.318 104 D C -0.099 176.275 176.300 0.124 0.000 1.226 104 D CA -2.155 51.914 54.000 0.114 0.000 0.899 104 D CB -0.458 40.435 40.800 0.156 0.000 1.025 104 D HN -0.320 8.078 8.370 0.046 0.000 0.501 105 Y N 5.229 125.513 120.300 -0.026 0.000 2.096 105 Y HA -0.630 nan 4.550 nan 0.000 0.278 105 Y C 0.084 175.940 175.900 -0.073 0.000 1.192 105 Y CA 4.380 62.445 58.100 -0.059 0.000 1.143 105 Y CB 0.164 38.584 38.460 -0.068 0.000 0.963 105 Y HN -0.313 8.035 8.280 0.198 0.051 0.505 106 A N -3.838 119.101 122.820 0.199 0.000 1.940 106 A HA -0.387 nan 4.320 nan 0.000 0.219 106 A C 2.293 179.868 177.584 -0.016 0.000 1.176 106 A CA 3.149 55.244 52.037 0.097 0.000 0.631 106 A CB -1.353 17.699 19.000 0.086 0.000 0.814 106 A HN 0.497 8.771 8.150 0.220 0.008 0.446 107 S N -0.268 115.430 115.700 -0.004 0.000 2.395 107 S HA -0.182 nan 4.470 nan 0.000 0.225 107 S C 1.775 176.229 174.600 -0.243 0.000 1.027 107 S CA 3.405 61.575 58.200 -0.051 0.000 0.965 107 S CB 0.092 63.345 63.200 0.088 0.000 0.812 107 S HN -0.628 7.909 8.310 0.055 -0.195 0.482 108 L N 2.318 123.341 121.223 -0.334 0.000 2.046 108 L HA -0.320 nan 4.340 nan 0.000 0.208 108 L C 0.782 177.338 176.870 -0.523 0.000 1.077 108 L CA 2.948 57.418 54.840 -0.617 0.000 0.747 108 L CB -0.385 41.345 42.059 -0.549 0.000 0.896 108 L HN -0.345 7.780 8.230 -0.175 0.000 0.432 109 R N -1.597 118.613 120.500 -0.482 0.000 2.091 109 R HA -0.496 nan 4.340 nan 0.000 0.238 109 R C 2.092 178.216 176.300 -0.293 0.000 1.136 109 R CA 3.889 59.732 56.100 -0.429 0.000 0.959 109 R CB -0.338 29.747 30.300 -0.359 0.000 0.856 109 R HN 0.410 8.383 8.270 -0.495 0.000 0.437 110 S N -0.575 114.993 115.700 -0.221 0.000 2.348 110 S HA -0.270 nan 4.470 nan 0.000 0.221 110 S C 1.911 176.413 174.600 -0.163 0.000 1.033 110 S CA 3.281 61.392 58.200 -0.148 0.000 1.010 110 S CB -0.184 62.955 63.200 -0.102 0.000 0.891 110 S HN -0.639 7.471 8.310 -0.212 0.073 0.442 111 L N 0.822 121.894 121.223 -0.253 0.000 2.046 111 L HA -0.322 nan 4.340 nan 0.000 0.208 111 L C 1.828 178.560 176.870 -0.230 0.000 1.077 111 L CA 3.117 57.791 54.840 -0.277 0.000 0.747 111 L CB 0.122 41.888 42.059 -0.489 0.000 0.896 111 L HN -0.041 8.003 8.230 -0.310 0.000 0.432 112 V N -1.796 117.956 119.914 -0.269 0.000 2.379 112 V HA -0.413 nan 4.120 nan 0.000 0.245 112 V C 1.691 177.803 176.094 0.029 0.000 1.044 112 V CA 3.932 66.131 62.300 -0.169 0.000 1.036 112 V CB -1.094 30.560 31.823 -0.283 0.000 0.664 112 V HN -0.114 7.866 8.190 -0.351 0.000 0.453 113 A N -1.026 121.781 122.820 -0.022 0.000 1.940 113 A HA -0.308 nan 4.320 nan 0.000 0.219 113 A C 2.041 179.768 177.584 0.238 0.000 1.176 113 A CA 3.503 55.617 52.037 0.128 0.000 0.631 113 A CB -0.526 18.454 19.000 -0.034 0.000 0.814 113 A HN 0.308 8.368 8.150 -0.151 0.000 0.446 114 S N -4.715 111.031 115.700 0.077 0.000 2.524 114 S HA -0.056 nan 4.470 nan 0.000 0.216 114 S C 1.532 176.121 174.600 -0.018 0.000 0.987 114 S CA 1.959 60.191 58.200 0.054 0.000 0.909 114 S CB -0.174 63.040 63.200 0.023 0.000 0.781 114 S HN 0.058 8.372 8.310 0.007 0.000 0.521 115 S N 2.170 117.842 115.700 -0.047 0.000 2.368 115 S HA -0.206 nan 4.470 nan 0.000 0.224 115 S C 1.244 175.699 174.600 -0.241 0.000 1.029 115 S CA 1.753 59.889 58.200 -0.106 0.000 0.988 115 S CB -0.022 63.124 63.200 -0.091 0.000 0.838 115 S HN -0.728 7.459 8.310 -0.023 0.109 0.462 116 G N 0.395 108.955 108.800 -0.400 0.000 2.136 116 G HA2 -0.305 nan 3.960 nan 0.000 0.242 116 G HA3 -0.305 nan 3.960 nan 0.000 0.242 116 G C -2.123 171.945 174.900 -1.386 0.000 0.989 116 G CA 0.581 44.987 45.100 -1.156 0.000 0.682 116 G HN -0.287 7.918 8.290 -0.142 0.000 0.522 117 T N -1.609 112.464 114.554 -0.801 0.000 2.982 117 T HA 0.468 nan 4.350 nan 0.000 0.321 117 T C -1.472 173.231 174.700 0.004 0.000 1.229 117 T CA -0.725 61.132 62.100 -0.404 0.000 1.044 117 T CB 1.752 70.493 68.868 -0.212 0.000 1.184 117 T HN -0.597 7.352 8.240 -0.485 0.000 0.477 118 L N 4.294 125.653 121.223 0.228 0.000 2.818 118 L HA 0.324 nan 4.340 nan 0.000 0.243 118 L C -0.324 176.793 176.870 0.412 0.000 1.185 118 L CA -1.045 54.046 54.840 0.418 0.000 0.988 118 L CB 0.638 42.964 42.059 0.445 0.000 1.292 118 L HN 0.644 8.995 8.230 0.202 0.000 0.519 119 E N 0.979 121.311 120.200 0.219 0.000 2.614 119 E HA -0.313 nan 4.350 nan 0.000 0.245 119 E C -1.714 174.905 176.600 0.033 0.000 1.039 119 E CA 1.323 57.779 56.400 0.094 0.000 0.948 119 E CB -0.138 29.558 29.700 -0.006 0.000 0.937 119 E HN -0.624 7.743 8.360 0.147 0.081 0.498 120 F N 6.896 126.696 119.950 -0.251 0.000 2.495 120 F HA 0.602 nan 4.527 nan 0.000 0.327 120 F C -1.369 174.165 175.800 -0.443 0.000 1.103 120 F CA -1.316 56.371 58.000 -0.522 0.000 0.949 120 F CB 2.902 41.532 39.000 -0.615 0.000 1.142 120 F HN -0.164 8.481 8.300 0.077 -0.299 0.457 121 I N 7.307 127.129 120.570 -1.246 0.000 2.389 121 I HA 0.239 nan 4.170 nan 0.000 0.288 121 I C -1.131 174.388 176.117 -0.997 0.000 0.999 121 I CA -1.989 58.734 61.300 -0.962 0.000 1.129 121 I CB 1.427 38.687 38.000 -1.234 0.000 1.288 121 I HN 0.800 7.907 8.210 -1.838 0.000 0.444 122 T N 8.890 123.190 114.554 -0.422 0.000 2.869 122 T HA 0.134 nan 4.350 nan 0.000 0.295 122 T C -0.829 173.829 174.700 -0.070 0.000 0.987 122 T CA -0.069 61.945 62.100 -0.143 0.000 1.109 122 T CB 0.251 69.174 68.868 0.092 0.000 0.932 122 T HN 0.319 8.414 8.240 -0.242 0.000 0.518 123 E N 5.391 125.629 120.200 0.064 0.000 2.263 123 E HA 0.304 nan 4.350 nan 0.000 0.264 123 E C 0.019 176.625 176.600 0.010 0.000 0.923 123 E CA -1.490 54.917 56.400 0.010 0.000 0.802 123 E CB 2.993 32.675 29.700 -0.031 0.000 1.228 123 E HN 0.422 8.798 8.360 0.205 0.107 0.417 124 G N 1.586 110.305 108.800 -0.136 0.000 3.343 124 G HA2 0.146 nan 3.960 nan 0.000 0.264 124 G HA3 0.146 nan 3.960 nan 0.000 0.264 124 G C -0.817 173.959 174.900 -0.206 0.000 0.884 124 G CA -0.427 44.611 45.100 -0.102 0.000 1.916 124 G HN 0.493 8.674 8.290 -0.181 0.000 0.618 125 F N 2.241 122.144 119.950 -0.079 0.000 2.429 125 F HA -0.052 nan 4.527 nan 0.000 0.348 125 F C -0.122 175.366 175.800 -0.521 0.000 1.109 125 F CA 0.592 58.386 58.000 -0.344 0.000 1.232 125 F CB 1.116 39.940 39.000 -0.294 0.000 1.157 125 F HN -0.645 7.787 8.300 0.285 0.039 0.564 126 T N 5.065 119.315 114.554 -0.507 0.000 2.809 126 T HA 0.180 nan 4.350 nan 0.000 0.296 126 T C -0.860 173.535 174.700 -0.508 0.000 1.015 126 T CA -0.456 61.420 62.100 -0.373 0.000 0.954 126 T CB 0.289 69.037 68.868 -0.200 0.000 0.950 126 T HN 0.078 8.002 8.240 -0.526 0.000 0.450 127 W N 7.146 128.481 121.300 0.058 0.000 2.295 127 W HA 0.171 nan 4.660 nan 0.000 0.333 127 W C -0.230 176.274 176.519 -0.025 0.000 0.990 127 W CA -1.483 55.868 57.345 0.009 0.000 1.453 127 W CB -0.010 29.449 29.460 -0.003 0.000 1.263 127 W HN 0.363 8.542 8.180 -0.003 0.000 0.380 128 T N -0.801 113.811 114.554 0.096 0.000 2.743 128 T HA 0.234 nan 4.350 nan 0.000 0.293 128 T C 0.634 175.346 174.700 0.020 0.000 0.945 128 T CA -0.644 61.481 62.100 0.042 0.000 1.030 128 T CB -0.048 68.825 68.868 0.008 0.000 0.912 128 T HN 0.154 8.435 8.240 0.069 0.000 0.483 129 G N 4.129 112.928 108.800 -0.002 0.000 2.179 129 G HA2 -0.308 nan 3.960 nan 0.000 0.220 129 G HA3 -0.308 nan 3.960 nan 0.000 0.220 129 G C -2.270 172.572 174.900 -0.096 0.000 0.990 129 G CA 0.095 45.174 45.100 -0.035 0.000 0.646 129 G HN 0.574 8.870 8.290 0.009 0.000 0.517 130 V N -6.011 113.838 119.914 -0.109 0.000 3.040 130 V HA 0.709 nan 4.120 nan 0.000 0.312 130 V C -0.833 175.205 176.094 -0.092 0.000 1.115 130 V CA -3.181 59.000 62.300 -0.197 0.000 0.998 130 V CB 2.241 33.833 31.823 -0.385 0.000 1.042 130 V HN -0.781 7.386 8.190 -0.038 0.000 0.433 131 T N 4.858 119.353 114.554 -0.099 0.000 2.780 131 T HA 0.280 nan 4.350 nan 0.000 0.294 131 T C -0.640 174.010 174.700 -0.083 0.000 0.949 131 T CA 0.216 62.269 62.100 -0.079 0.000 1.074 131 T CB 0.331 69.137 68.868 -0.103 0.000 0.910 131 T HN 0.429 8.501 8.240 -0.113 0.100 0.501 132 Q N 4.990 124.766 119.800 -0.040 0.000 2.185 132 Q HA 0.230 nan 4.340 nan 0.000 0.225 132 Q C 0.005 175.975 176.000 -0.049 0.000 0.983 132 Q CA -0.072 55.716 55.803 -0.025 0.000 0.950 132 Q CB 1.472 30.248 28.738 0.062 0.000 1.176 132 Q HN 0.319 8.578 8.270 -0.018 0.000 0.510 133 N N -4.048 114.639 118.700 -0.021 0.000 2.747 133 N HA -0.400 nan 4.740 nan 0.000 0.249 133 N C -0.201 175.254 175.510 -0.090 0.000 1.107 133 N CA 0.578 53.623 53.050 -0.007 0.000 0.707 133 N CB -1.397 37.102 38.487 0.020 0.000 1.054 133 N HN 0.250 8.911 8.380 -0.005 -0.284 0.555 134 G N -0.745 107.919 108.800 -0.226 0.000 2.484 134 G HA2 -0.163 nan 3.960 nan 0.000 0.235 134 G HA3 -0.163 nan 3.960 nan 0.000 0.235 134 G C -0.840 173.890 174.900 -0.284 0.000 1.282 134 G CA 0.279 45.088 45.100 -0.486 0.000 0.857 134 G HN -0.249 7.889 8.290 -0.206 0.028 0.571 135 G N -0.664 107.998 108.800 -0.230 0.000 2.766 135 G HA2 0.523 nan 3.960 nan 0.000 0.288 135 G HA3 0.523 nan 3.960 nan 0.000 0.288 135 G C -2.485 172.525 174.900 0.183 0.000 1.408 135 G CA -0.695 44.467 45.100 0.103 0.000 0.852 135 G HN -0.408 7.662 8.290 -0.366 0.000 0.487 136 S N -3.350 112.564 115.700 0.356 0.000 2.588 136 S HA 0.343 nan 4.470 nan 0.000 0.275 136 S C -0.432 174.296 174.600 0.214 0.000 1.130 136 S CA -1.912 56.507 58.200 0.365 0.000 0.855 136 S CB 1.907 65.528 63.200 0.702 0.000 1.116 136 S HN 0.273 8.757 8.310 0.355 0.038 0.472 137 N N 3.188 121.970 118.700 0.137 0.000 2.494 137 N HA -0.087 nan 4.740 nan 0.000 0.182 137 N C 0.641 176.181 175.510 0.050 0.000 1.076 137 N CA 1.707 54.801 53.050 0.074 0.000 0.908 137 N CB -0.254 38.258 38.487 0.042 0.000 0.967 137 N HN 0.531 8.994 8.380 0.137 0.000 0.449 138 A N -1.774 121.072 122.820 0.045 0.000 2.206 138 A HA -0.006 nan 4.320 nan 0.000 0.211 138 A C -0.601 176.992 177.584 0.015 0.000 1.158 138 A CA 0.912 52.939 52.037 -0.017 0.000 0.761 138 A CB 0.043 18.964 19.000 -0.132 0.000 0.801 138 A HN -0.307 7.866 8.150 0.081 0.025 0.473 139 c N -2.009 116.631 118.600 0.066 0.000 3.163 139 c HA 0.221 nan 4.570 nan 0.000 0.228 139 c C -1.194 172.924 174.090 0.047 0.000 1.593 139 c CA -1.517 54.821 56.329 0.015 0.000 1.489 139 c CB -1.698 40.786 42.510 -0.044 0.000 2.294 139 c HN -0.663 7.457 8.230 0.116 0.181 0.508 140 K N 2.144 122.573 120.400 0.049 0.000 2.453 140 K HA -0.191 nan 4.320 nan 0.000 0.280 140 K C -0.967 175.664 176.600 0.053 0.000 1.045 140 K CA 0.634 56.953 56.287 0.053 0.000 1.059 140 K CB 0.214 32.741 32.500 0.044 0.000 0.901 140 K HN 0.091 8.366 8.250 0.041 0.000 0.475 141 R N 7.778 128.311 120.500 0.055 0.000 2.320 141 R HA 0.095 nan 4.340 nan 0.000 0.319 141 R C -0.268 176.060 176.300 0.048 0.000 0.969 141 R CA -1.069 55.063 56.100 0.053 0.000 0.857 141 R CB 0.764 31.098 30.300 0.057 0.000 1.160 141 R HN -0.263 8.042 8.270 0.058 0.000 0.491 142 G N 8.172 116.999 108.800 0.046 0.000 2.527 142 G HA2 -0.329 nan 3.960 nan 0.000 0.268 142 G HA3 -0.329 nan 3.960 nan 0.000 0.268 142 G C -1.768 173.153 174.900 0.035 0.000 1.175 142 G CA 0.077 45.200 45.100 0.039 0.000 0.962 142 G HN 0.098 8.418 8.290 0.051 0.000 0.560 143 P HA 0.034 nan 4.420 nan 0.000 0.224 143 P C -0.607 176.710 177.300 0.028 0.000 1.157 143 P CA 0.480 63.595 63.100 0.026 0.000 0.799 143 P CB 0.684 32.397 31.700 0.022 0.000 0.809 144 G N -1.167 107.652 108.800 0.031 0.000 2.557 144 G HA2 0.082 nan 3.960 nan 0.000 0.292 144 G HA3 0.082 nan 3.960 nan 0.000 0.292 144 G C -0.715 174.210 174.900 0.043 0.000 1.237 144 G CA -1.596 43.523 45.100 0.032 0.000 0.978 144 G HN -0.709 7.555 8.290 0.033 0.046 0.498 145 S N -0.005 115.721 115.700 0.045 0.000 2.584 145 S HA 0.234 nan 4.470 nan 0.000 0.270 145 S C 0.022 174.674 174.600 0.087 0.000 1.346 145 S CA 1.199 59.440 58.200 0.067 0.000 1.018 145 S CB 0.498 63.731 63.200 0.055 0.000 0.899 145 S HN 0.141 8.471 8.310 0.033 0.000 0.542 146 G N -0.417 108.463 108.800 0.134 0.000 2.682 146 G HA2 0.367 nan 3.960 nan 0.000 0.303 146 G HA3 0.367 nan 3.960 nan 0.000 0.303 146 G C -3.402 171.670 174.900 0.287 0.000 1.341 146 G CA 0.098 45.292 45.100 0.157 0.000 0.784 146 G HN 0.523 8.907 8.290 0.157 0.000 0.497 147 F N -2.816 117.133 119.950 -0.001 0.000 2.877 147 F HA 0.353 nan 4.527 nan 0.000 0.319 147 F C -2.053 173.667 175.800 -0.133 0.000 1.174 147 F CA -2.203 55.755 58.000 -0.070 0.000 0.903 147 F CB 3.773 42.845 39.000 0.121 0.000 1.357 147 F HN -0.186 8.230 8.300 0.193 0.000 0.472 148 F N 1.157 120.887 119.950 -0.367 0.000 2.578 148 F HA -0.093 nan 4.527 nan 0.000 0.376 148 F C 1.455 177.237 175.800 -0.029 0.000 1.085 148 F CA 0.826 58.681 58.000 -0.240 0.000 1.260 148 F CB -0.167 38.587 39.000 -0.410 0.000 1.095 148 F HN 0.077 7.523 8.300 -1.423 0.000 0.573 149 S N 5.857 121.624 115.700 0.112 0.000 2.419 149 S HA -0.369 nan 4.470 nan 0.000 0.235 149 S C 1.276 175.879 174.600 0.005 0.000 1.019 149 S CA 2.766 61.004 58.200 0.064 0.000 0.982 149 S CB -0.028 63.181 63.200 0.014 0.000 0.789 149 S HN 0.654 8.898 8.310 0.091 0.120 0.490 150 R N -0.838 119.632 120.500 -0.049 0.000 2.359 150 R HA 0.218 nan 4.340 nan 0.000 0.231 150 R C -1.717 174.607 176.300 0.039 0.000 0.913 150 R CA -0.632 55.334 56.100 -0.223 0.000 1.075 150 R CB 0.390 30.457 30.300 -0.387 0.000 1.087 150 R HN -0.656 7.598 8.270 0.014 0.025 0.515 151 L N -2.892 118.437 121.223 0.177 0.000 2.309 151 L HA 0.517 nan 4.340 nan 0.000 0.261 151 L C -2.444 174.618 176.870 0.321 0.000 1.021 151 L CA -1.464 53.529 54.840 0.256 0.000 0.823 151 L CB 3.826 46.041 42.059 0.259 0.000 1.366 151 L HN -0.584 7.713 8.230 0.215 0.062 0.423 152 N N -0.839 117.998 118.700 0.229 0.000 2.549 152 N HA 0.250 nan 4.740 nan 0.000 0.281 152 N C -2.127 173.417 175.510 0.056 0.000 1.084 152 N CA -0.879 52.255 53.050 0.141 0.000 0.862 152 N CB 1.964 40.499 38.487 0.080 0.000 1.333 152 N HN 0.161 8.645 8.380 0.173 0.000 0.523 153 W N 6.828 127.988 121.300 -0.232 0.000 2.388 153 W HA 0.240 nan 4.660 nan 0.000 0.308 153 W C -1.984 174.390 176.519 -0.242 0.000 1.263 153 W CA -1.718 55.416 57.345 -0.353 0.000 1.286 153 W CB 0.141 29.137 29.460 -0.773 0.000 1.294 153 W HN 0.482 8.707 8.180 0.076 0.000 0.493 154 L N 8.663 129.999 121.223 0.188 0.000 2.309 154 L HA 0.561 nan 4.340 nan 0.000 0.282 154 L C -1.134 175.898 176.870 0.270 0.000 1.036 154 L CA -0.716 54.152 54.840 0.048 0.000 0.806 154 L CB 0.798 42.788 42.059 -0.115 0.000 1.220 154 L HN -0.394 8.009 8.230 0.289 0.000 0.429 155 T N -2.102 112.498 114.554 0.078 0.000 2.888 155 T HA 0.659 nan 4.350 nan 0.000 0.288 155 T C -0.711 174.056 174.700 0.111 0.000 1.063 155 T CA -2.210 59.966 62.100 0.126 0.000 1.010 155 T CB 3.015 71.739 68.868 -0.241 0.000 1.214 155 T HN 0.403 8.607 8.240 -0.060 0.000 0.533 156 K N -1.021 119.484 120.400 0.175 0.000 2.336 156 K HA 0.051 nan 4.320 nan 0.000 0.262 156 K C -0.796 175.797 176.600 -0.012 0.000 0.992 156 K CA 0.518 56.879 56.287 0.123 0.000 0.927 156 K CB 0.448 33.027 32.500 0.132 0.000 0.956 156 K HN 0.165 8.482 8.250 0.113 0.000 0.495 157 S N 1.046 116.733 115.700 -0.022 0.000 2.456 157 S HA 0.169 nan 4.470 nan 0.000 0.316 157 S C 0.340 174.934 174.600 -0.011 0.000 1.089 157 S CA -1.399 56.783 58.200 -0.030 0.000 1.101 157 S CB 0.660 63.839 63.200 -0.035 0.000 0.995 157 S HN -0.111 8.190 8.310 -0.015 0.000 0.468 158 G N 7.244 116.035 108.800 -0.015 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 -0.026 174.875 174.900 0.002 0.000 1.210 158 G CA 1.612 46.707 45.100 -0.008 0.000 0.972 158 G HN 0.423 8.697 8.290 -0.026 0.000 0.567 159 S N 4.594 120.302 115.700 0.014 0.000 2.855 159 S HA 0.217 nan 4.470 nan 0.000 0.249 159 S C -1.927 172.700 174.600 0.045 0.000 1.033 159 S CA -0.340 57.874 58.200 0.024 0.000 1.038 159 S CB 1.122 64.333 63.200 0.018 0.000 0.960 159 S HN 0.213 8.531 8.310 0.013 0.000 0.548 160 T N 1.384 115.973 114.554 0.058 0.000 2.956 160 T HA 0.338 nan 4.350 nan 0.000 0.312 160 T C -2.829 171.953 174.700 0.136 0.000 1.151 160 T CA -0.391 61.763 62.100 0.090 0.000 1.024 160 T CB 2.589 71.491 68.868 0.057 0.000 1.140 160 T HN -0.418 7.847 8.240 0.042 0.000 0.473 161 Y N 4.394 124.723 120.300 0.047 0.000 2.338 161 Y HA 0.406 nan 4.550 nan 0.000 0.328 161 Y C -2.598 173.336 175.900 0.058 0.000 0.965 161 Y CA -3.938 54.201 58.100 0.065 0.000 1.208 161 Y CB 1.745 40.266 38.460 0.102 0.000 1.132 161 Y HN 0.345 8.779 8.280 0.257 0.000 0.469 162 P HA 0.036 nan 4.420 nan 0.000 0.277 162 P C -1.544 175.863 177.300 0.179 0.000 1.276 162 P CA -0.840 62.330 63.100 0.117 0.000 0.788 162 P CB 0.992 32.716 31.700 0.040 0.000 1.114 163 V N -0.637 119.351 119.914 0.122 0.000 2.387 163 V HA -0.043 nan 4.120 nan 0.000 0.260 163 V C -0.103 176.055 176.094 0.105 0.000 1.054 163 V CA -0.110 62.261 62.300 0.118 0.000 0.967 163 V CB -0.751 31.116 31.823 0.073 0.000 1.036 163 V HN -0.001 8.243 8.190 0.089 0.000 0.481 164 L N 8.802 130.111 121.223 0.143 0.000 2.367 164 L HA 0.070 nan 4.340 nan 0.000 0.275 164 L C -0.736 176.207 176.870 0.122 0.000 1.129 164 L CA 0.164 55.100 54.840 0.161 0.000 0.839 164 L CB 0.757 42.975 42.059 0.266 0.000 1.133 164 L HN 0.588 8.931 8.230 0.188 0.000 0.453 165 N N 3.769 122.519 118.700 0.084 0.000 2.675 165 N HA 0.226 nan 4.740 nan 0.000 0.254 165 N C -1.329 174.187 175.510 0.010 0.000 1.224 165 N CA -0.132 52.943 53.050 0.040 0.000 0.777 165 N CB 0.997 39.494 38.487 0.018 0.000 1.256 165 N HN -0.065 8.360 8.380 0.074 0.000 0.531 166 V N 0.254 120.176 119.914 0.013 0.000 2.994 166 V HA 0.748 nan 4.120 nan 0.000 0.318 166 V C -2.543 173.538 176.094 -0.022 0.000 1.085 166 V CA -2.650 59.617 62.300 -0.054 0.000 0.998 166 V CB 4.125 35.831 31.823 -0.195 0.000 1.063 166 V HN 0.579 8.806 8.190 0.062 0.000 0.447 167 T N 2.069 116.593 114.554 -0.049 0.000 2.916 167 T HA 0.581 nan 4.350 nan 0.000 0.305 167 T C -1.788 172.859 174.700 -0.089 0.000 1.119 167 T CA 0.032 62.105 62.100 -0.046 0.000 1.008 167 T CB 1.349 70.183 68.868 -0.058 0.000 1.129 167 T HN -0.097 8.088 8.240 -0.090 0.000 0.480 168 M N 6.348 125.902 119.600 -0.076 0.000 2.124 168 M HA 0.625 nan 4.480 nan 0.000 0.280 168 M C -2.988 173.274 176.300 -0.064 0.000 0.954 168 M CA -2.986 52.237 55.300 -0.128 0.000 0.958 168 M CB 4.079 36.587 32.600 -0.154 0.000 1.611 168 M HN 0.738 8.999 8.290 -0.048 0.000 0.449 169 P HA 0.263 nan 4.420 nan 0.000 0.279 169 P C -1.838 175.423 177.300 -0.066 0.000 1.239 169 P CA -0.803 62.260 63.100 -0.061 0.000 0.789 169 P CB 0.569 32.225 31.700 -0.072 0.000 0.933 170 N N 2.180 120.837 118.700 -0.072 0.000 2.469 170 N HA 0.057 nan 4.740 nan 0.000 0.239 170 N C -0.192 175.217 175.510 -0.167 0.000 1.053 170 N CA -1.175 51.792 53.050 -0.138 0.000 0.937 170 N CB 0.431 38.842 38.487 -0.126 0.000 1.163 170 N HN 0.137 8.484 8.380 -0.056 0.000 0.509 171 N N 4.863 123.448 118.700 -0.192 0.000 2.254 171 N HA 0.016 nan 4.740 nan 0.000 0.190 171 N C -0.231 175.143 175.510 -0.225 0.000 1.107 171 N CA 0.493 53.443 53.050 -0.167 0.000 0.869 171 N CB 1.584 40.001 38.487 -0.117 0.000 0.983 171 N HN 0.295 8.549 8.380 -0.211 0.000 0.487 172 D N 0.420 120.586 120.400 -0.391 0.000 2.440 172 D HA 0.132 nan 4.640 nan 0.000 0.269 172 D C -1.062 174.929 176.300 -0.515 0.000 1.249 172 D CA -0.317 53.360 54.000 -0.538 0.000 1.055 172 D CB 0.728 40.873 40.800 -1.091 0.000 1.104 172 D HN -0.497 7.741 8.370 -0.452 -0.139 0.561 173 N N -1.948 116.469 118.700 -0.472 0.000 2.328 173 N HA 0.059 nan 4.740 nan 0.000 0.247 173 N C -1.541 173.913 175.510 -0.094 0.000 1.165 173 N CA -0.106 52.825 53.050 -0.198 0.000 0.873 173 N CB -0.097 38.364 38.487 -0.043 0.000 1.125 173 N HN 0.258 8.334 8.380 -0.508 0.000 0.513 174 F N -3.426 116.502 119.950 -0.037 0.000 2.650 174 F HA 0.233 nan 4.527 nan 0.000 0.320 174 F C -1.762 174.008 175.800 -0.052 0.000 1.091 174 F CA -2.190 55.791 58.000 -0.031 0.000 0.962 174 F CB 2.053 41.042 39.000 -0.017 0.000 1.363 174 F HN -0.823 6.811 8.300 -0.994 0.070 0.482 175 D N 0.073 120.625 120.400 0.253 0.000 2.313 175 D HA 0.129 nan 4.640 nan 0.000 0.247 175 D C -0.818 175.611 176.300 0.215 0.000 1.094 175 D CA -0.083 54.012 54.000 0.158 0.000 0.925 175 D CB 1.213 42.093 40.800 0.134 0.000 1.188 175 D HN 0.066 8.587 8.370 0.253 0.000 0.430 176 K N -0.457 119.992 120.400 0.083 0.000 2.323 176 K HA 0.663 nan 4.320 nan 0.000 0.259 176 K C -1.440 175.209 176.600 0.081 0.000 0.947 176 K CA -1.247 55.019 56.287 -0.036 0.000 0.819 176 K CB 2.695 34.966 32.500 -0.381 0.000 1.109 176 K HN 0.145 8.445 8.250 0.084 0.000 0.429 177 L N 5.533 126.849 121.223 0.155 0.000 2.264 177 L HA 0.493 nan 4.340 nan 0.000 0.289 177 L C -2.161 174.867 176.870 0.264 0.000 1.044 177 L CA -0.974 54.021 54.840 0.258 0.000 0.807 177 L CB 1.752 43.950 42.059 0.232 0.000 1.192 177 L HN 0.444 8.803 8.230 0.214 0.000 0.425 178 Y N 7.119 127.710 120.300 0.486 0.000 2.331 178 Y HA 0.277 nan 4.550 nan 0.000 0.338 178 Y C -1.124 175.094 175.900 0.531 0.000 0.992 178 Y CA -1.044 57.382 58.100 0.543 0.000 1.121 178 Y CB 2.252 41.023 38.460 0.518 0.000 1.184 178 Y HN 0.860 9.523 8.280 0.637 0.000 0.469 179 I N 4.655 125.600 120.570 0.626 0.000 2.336 179 I HA 0.434 nan 4.170 nan 0.000 0.292 179 I C -0.886 175.470 176.117 0.398 0.000 0.991 179 I CA -2.166 59.346 61.300 0.352 0.000 1.227 179 I CB 0.231 38.348 38.000 0.196 0.000 1.366 179 I HN 0.361 8.998 8.210 0.711 0.000 0.466 180 W N 2.314 123.736 121.300 0.202 0.000 3.098 180 W HA 0.774 nan 4.660 nan 0.000 0.367 180 W C -2.666 173.918 176.519 0.108 0.000 1.163 180 W CA -1.722 55.701 57.345 0.129 0.000 1.113 180 W CB 2.105 31.632 29.460 0.112 0.000 1.501 180 W HN 0.455 8.496 8.180 -0.231 0.000 0.598 181 G N -3.367 105.725 108.800 0.488 0.000 2.488 181 G HA2 0.649 nan 3.960 nan 0.000 0.301 181 G HA3 0.649 nan 3.960 nan 0.000 0.301 181 G C -3.481 171.608 174.900 0.315 0.000 1.339 181 G CA 0.248 45.520 45.100 0.287 0.000 0.803 181 G HN 0.054 8.685 8.290 0.569 0.000 0.482 182 I N -1.475 119.189 120.570 0.157 0.000 2.769 182 I HA 0.678 nan 4.170 nan 0.000 0.298 182 I C -2.655 173.361 176.117 -0.167 0.000 1.128 182 I CA -2.230 59.065 61.300 -0.008 0.000 1.031 182 I CB 3.980 41.987 38.000 0.012 0.000 1.235 182 I HN 0.058 8.339 8.210 0.118 0.000 0.423 183 H N 8.794 127.670 119.070 -0.324 0.000 2.488 183 H HA 0.326 nan 4.556 nan 0.000 0.322 183 H C -1.477 173.709 175.328 -0.238 0.000 1.078 183 H CA -1.692 54.197 56.048 -0.266 0.000 1.260 183 H CB 1.878 31.529 29.762 -0.185 0.000 1.425 183 H HN 0.207 8.382 8.280 -0.174 0.000 0.471 184 H N 7.959 126.833 119.070 -0.326 0.000 2.741 184 H HA 0.347 nan 4.556 nan 0.000 0.282 184 H C -2.028 173.086 175.328 -0.357 0.000 1.122 184 H CA -1.958 53.956 56.048 -0.222 0.000 1.293 184 H CB 0.342 30.050 29.762 -0.090 0.000 1.415 184 H HN 0.475 8.544 8.280 -0.352 0.000 0.472 185 P HA 0.011 nan 4.420 nan 0.000 0.272 185 P C -0.285 177.071 177.300 0.093 0.000 1.230 185 P CA 0.167 63.304 63.100 0.062 0.000 0.788 185 P CB 0.826 32.667 31.700 0.234 0.000 0.949 186 S N -0.608 115.166 115.700 0.124 0.000 2.395 186 S HA -0.088 nan 4.470 nan 0.000 0.225 186 S C -0.732 173.926 174.600 0.098 0.000 1.027 186 S CA 2.852 61.115 58.200 0.106 0.000 0.965 186 S CB 0.455 63.725 63.200 0.116 0.000 0.812 186 S HN -0.028 8.863 8.310 0.165 -0.482 0.482 187 T N -6.024 108.595 114.554 0.108 0.000 2.906 187 T HA 0.283 nan 4.350 nan 0.000 0.295 187 T C 0.184 174.938 174.700 0.091 0.000 1.075 187 T CA -2.166 59.987 62.100 0.089 0.000 1.005 187 T CB 3.254 72.171 68.868 0.083 0.000 1.136 187 T HN -0.638 7.678 8.240 0.128 0.000 0.498 188 N N 2.164 120.908 118.700 0.074 0.000 2.223 188 N HA -0.417 nan 4.740 nan 0.000 0.185 188 N C 1.760 177.310 175.510 0.066 0.000 1.016 188 N CA 4.013 57.105 53.050 0.070 0.000 0.863 188 N CB -0.257 38.262 38.487 0.054 0.000 0.983 188 N HN 0.539 8.958 8.380 0.065 0.000 0.429 189 Q N 0.162 119.998 119.800 0.060 0.000 2.020 189 Q HA -0.284 nan 4.340 nan 0.000 0.202 189 Q C 1.627 177.658 176.000 0.052 0.000 0.982 189 Q CA 3.599 59.431 55.803 0.049 0.000 0.838 189 Q CB -0.421 28.344 28.738 0.046 0.000 0.899 189 Q HN 0.286 8.570 8.270 0.060 0.022 0.423 190 E N -0.372 119.873 120.200 0.075 0.000 2.097 190 E HA -0.481 nan 4.350 nan 0.000 0.196 190 E C 1.992 178.640 176.600 0.081 0.000 1.000 190 E CA 3.136 59.589 56.400 0.089 0.000 0.804 190 E CB -0.235 29.556 29.700 0.152 0.000 0.740 190 E HN -0.391 8.019 8.360 0.084 0.000 0.454 191 Q N -1.263 118.614 119.800 0.128 0.000 2.030 191 Q HA -0.347 nan 4.340 nan 0.000 0.204 191 Q C 2.369 178.424 176.000 0.092 0.000 0.986 191 Q CA 3.161 59.070 55.803 0.178 0.000 0.843 191 Q CB -0.288 28.549 28.738 0.164 0.000 0.904 191 Q HN -0.108 8.239 8.270 0.128 0.000 0.420 192 T N -3.208 111.378 114.554 0.053 0.000 2.904 192 T HA -0.150 nan 4.350 nan 0.000 0.267 192 T C 2.987 177.677 174.700 -0.017 0.000 1.059 192 T CA 3.517 65.634 62.100 0.028 0.000 1.137 192 T CB -0.956 67.931 68.868 0.032 0.000 0.879 192 T HN -0.276 7.999 8.240 0.057 0.000 0.467 193 S N 4.128 119.807 115.700 -0.036 0.000 2.356 193 S HA -0.352 nan 4.470 nan 0.000 0.223 193 S C 2.067 176.575 174.600 -0.153 0.000 1.032 193 S CA 4.131 62.290 58.200 -0.069 0.000 1.005 193 S CB -0.229 62.937 63.200 -0.057 0.000 0.867 193 S HN 0.068 8.371 8.310 -0.012 0.000 0.449 194 L N 0.040 121.086 121.223 -0.296 0.000 2.102 194 L HA -0.210 nan 4.340 nan 0.000 0.202 194 L C 1.479 177.992 176.870 -0.594 0.000 1.076 194 L CA 3.468 57.947 54.840 -0.602 0.000 0.761 194 L CB 0.616 42.014 42.059 -1.101 0.000 0.921 194 L HN 0.081 8.164 8.230 -0.244 0.000 0.444 195 Y N -6.960 113.340 120.300 -0.001 0.000 2.557 195 Y HA 0.064 nan 4.550 nan 0.000 0.247 195 Y C 0.727 176.582 175.900 -0.075 0.000 1.164 195 Y CA -0.100 57.928 58.100 -0.120 0.000 1.218 195 Y CB -0.461 37.801 38.460 -0.331 0.000 1.210 195 Y HN 0.242 8.334 8.280 -0.313 0.000 0.529 196 V N -2.572 117.379 119.914 0.061 0.000 0.565 196 V HA -0.654 nan 4.120 nan 0.000 0.092 196 V C 0.417 176.545 176.094 0.056 0.000 1.978 196 V CA 3.181 65.519 62.300 0.063 0.000 3.460 196 V CB -1.429 30.453 31.823 0.098 0.000 0.751 196 V HN -0.295 7.807 8.190 0.007 0.092 0.781 197 Q N 0.196 120.026 119.800 0.049 0.000 2.315 197 Q HA -0.092 nan 4.340 nan 0.000 0.289 197 Q C 0.164 176.187 176.000 0.040 0.000 1.044 197 Q CA 0.302 56.123 55.803 0.031 0.000 0.920 197 Q CB 0.470 29.208 28.738 -0.000 0.000 1.214 197 Q HN -0.160 8.087 8.270 0.047 0.051 0.392 198 A N 4.042 126.883 122.820 0.036 0.000 2.206 198 A HA -0.030 nan 4.320 nan 0.000 0.211 198 A C -0.871 176.736 177.584 0.039 0.000 1.158 198 A CA 1.088 53.151 52.037 0.043 0.000 0.761 198 A CB 0.171 19.193 19.000 0.036 0.000 0.801 198 A HN 0.107 8.276 8.150 0.031 0.000 0.473 199 S N -2.886 112.827 115.700 0.020 0.000 2.750 199 S HA 0.109 nan 4.470 nan 0.000 0.276 199 S C -0.783 173.800 174.600 -0.028 0.000 1.165 199 S CA -0.513 57.691 58.200 0.007 0.000 1.047 199 S CB 1.237 64.442 63.200 0.008 0.000 1.056 199 S HN -0.689 7.570 8.310 0.014 0.060 0.481 200 G N 1.909 110.672 108.800 -0.062 0.000 2.563 200 G HA2 0.301 nan 3.960 nan 0.000 0.283 200 G HA3 0.301 nan 3.960 nan 0.000 0.283 200 G C -1.910 172.928 174.900 -0.103 0.000 1.309 200 G CA -0.607 44.410 45.100 -0.138 0.000 1.022 200 G HN 0.039 8.305 8.290 -0.041 0.000 0.501 201 R N -1.824 118.603 120.500 -0.122 0.000 2.764 201 R HA 0.213 nan 4.340 nan 0.000 0.250 201 R C -2.325 173.912 176.300 -0.105 0.000 1.122 201 R CA 0.393 56.440 56.100 -0.088 0.000 1.022 201 R CB 3.058 33.321 30.300 -0.061 0.000 1.266 201 R HN -0.323 7.846 8.270 -0.168 0.000 0.454 202 V N 6.025 125.872 119.914 -0.111 0.000 2.531 202 V HA 0.694 nan 4.120 nan 0.000 0.301 202 V C -1.912 174.065 176.094 -0.195 0.000 1.034 202 V CA -1.100 61.105 62.300 -0.159 0.000 0.865 202 V CB 2.902 34.635 31.823 -0.151 0.000 0.995 202 V HN 0.670 8.804 8.190 -0.095 0.000 0.424 203 T N 9.475 123.898 114.554 -0.218 0.000 2.815 203 T HA 0.600 nan 4.350 nan 0.000 0.289 203 T C -1.967 172.553 174.700 -0.300 0.000 1.000 203 T CA -0.580 61.395 62.100 -0.209 0.000 0.958 203 T CB 1.107 69.901 68.868 -0.124 0.000 0.944 203 T HN 0.702 8.823 8.240 -0.198 0.000 0.442 204 V N 7.865 127.551 119.914 -0.380 0.000 2.448 204 V HA 0.796 nan 4.120 nan 0.000 0.295 204 V C -1.892 174.088 176.094 -0.190 0.000 1.025 204 V CA -1.559 60.488 62.300 -0.422 0.000 0.859 204 V CB 1.698 32.989 31.823 -0.888 0.000 0.988 204 V HN 0.794 8.792 8.190 -0.321 0.000 0.431 205 S N 6.635 122.253 115.700 -0.137 0.000 2.588 205 S HA 0.875 nan 4.470 nan 0.000 0.275 205 S C -1.388 173.185 174.600 -0.046 0.000 1.130 205 S CA -1.520 56.639 58.200 -0.069 0.000 0.855 205 S CB 3.359 66.519 63.200 -0.065 0.000 1.116 205 S HN 0.425 8.639 8.310 -0.159 0.000 0.472 206 T N -3.896 110.647 114.554 -0.018 0.000 2.773 206 T HA 0.625 nan 4.350 nan 0.000 0.278 206 T C 1.159 175.855 174.700 -0.007 0.000 1.011 206 T CA -1.801 60.296 62.100 -0.005 0.000 1.014 206 T CB 2.880 71.763 68.868 0.025 0.000 1.293 206 T HN 0.474 8.705 8.240 -0.014 0.000 0.554 207 R N -0.511 119.986 120.500 -0.004 0.000 2.152 207 R HA -0.207 nan 4.340 nan 0.000 0.232 207 R C 1.552 177.852 176.300 -0.001 0.000 1.117 207 R CA 2.784 58.881 56.100 -0.006 0.000 0.981 207 R CB 0.191 30.488 30.300 -0.006 0.000 0.870 207 R HN 0.431 9.190 8.270 -0.001 -0.489 0.451 208 R N -3.415 117.090 120.500 0.007 0.000 2.254 208 R HA 0.003 nan 4.340 nan 0.000 0.195 208 R C -0.171 176.133 176.300 0.008 0.000 0.957 208 R CA 0.824 56.931 56.100 0.011 0.000 1.024 208 R CB 0.759 31.072 30.300 0.022 0.000 0.952 208 R HN 0.056 8.298 8.270 0.012 0.035 0.484 209 S N -2.763 112.940 115.700 0.005 0.000 2.656 209 S HA 0.269 nan 4.470 nan 0.000 0.273 209 S C -2.296 172.297 174.600 -0.011 0.000 1.168 209 S CA -0.969 57.230 58.200 -0.002 0.000 0.817 209 S CB 2.407 65.609 63.200 0.003 0.000 1.146 209 S HN -0.638 7.572 8.310 0.004 0.103 0.475 210 Q N -3.535 116.254 119.800 -0.018 0.000 2.386 210 Q HA 0.552 nan 4.340 nan 0.000 0.274 210 Q C -1.792 174.190 176.000 -0.030 0.000 1.011 210 Q CA -0.440 55.344 55.803 -0.031 0.000 0.867 210 Q CB 3.276 31.991 28.738 -0.038 0.000 1.409 210 Q HN 0.057 8.316 8.270 -0.018 0.000 0.395 211 Q N 0.634 120.415 119.800 -0.032 0.000 2.356 211 Q HA 0.415 nan 4.340 nan 0.000 0.270 211 Q C -1.855 174.104 176.000 -0.068 0.000 1.058 211 Q CA -0.574 55.212 55.803 -0.028 0.000 0.802 211 Q CB 4.544 33.314 28.738 0.054 0.000 1.303 211 Q HN 0.518 8.759 8.270 -0.048 0.000 0.444 212 T N 5.356 119.866 114.554 -0.073 0.000 2.841 212 T HA 0.709 nan 4.350 nan 0.000 0.285 212 T C -1.035 173.614 174.700 -0.085 0.000 0.991 212 T CA -0.653 61.396 62.100 -0.085 0.000 0.966 212 T CB 0.750 69.579 68.868 -0.065 0.000 0.962 212 T HN 0.067 8.268 8.240 -0.065 0.000 0.438 213 I N 6.468 126.981 120.570 -0.095 0.000 2.465 213 I HA 0.355 nan 4.170 nan 0.000 0.291 213 I C -1.973 174.122 176.117 -0.038 0.000 1.014 213 I CA -1.604 59.645 61.300 -0.085 0.000 1.093 213 I CB 3.641 41.530 38.000 -0.186 0.000 1.267 213 I HN 0.863 9.015 8.210 -0.097 0.000 0.431 214 I N 0.612 121.182 120.570 0.000 0.000 2.441 214 I HA 0.650 nan 4.170 nan 0.000 0.295 214 I C -2.013 174.139 176.117 0.058 0.000 0.994 214 I CA -3.760 57.542 61.300 0.004 0.000 1.144 214 I CB 1.527 39.530 38.000 0.006 0.000 1.314 214 I HN -0.112 8.111 8.210 0.022 0.000 0.445 215 P HA 0.053 nan 4.420 nan 0.000 0.272 215 P C -2.185 175.258 177.300 0.238 0.000 1.254 215 P CA -0.435 62.725 63.100 0.100 0.000 0.795 215 P CB 0.765 32.436 31.700 -0.048 0.000 1.022 216 N N -1.311 117.656 118.700 0.444 0.000 2.480 216 N HA 0.272 nan 4.740 nan 0.000 0.289 216 N C -0.967 174.620 175.510 0.127 0.000 1.073 216 N CA -0.398 52.750 53.050 0.163 0.000 0.885 216 N CB 3.310 41.795 38.487 -0.003 0.000 1.421 216 N HN 0.190 9.206 8.380 1.060 0.000 0.503 217 I N 2.605 123.229 120.570 0.089 0.000 2.396 217 I HA 0.342 nan 4.170 nan 0.000 0.292 217 I C 0.098 176.246 176.117 0.051 0.000 0.999 217 I CA 0.258 61.606 61.300 0.080 0.000 1.310 217 I CB 0.753 38.802 38.000 0.082 0.000 1.404 217 I HN 0.376 8.631 8.210 0.075 0.000 0.496 218 G N 5.337 114.167 108.800 0.051 0.000 2.340 218 G HA2 -0.109 nan 3.960 nan 0.000 0.300 218 G HA3 -0.109 nan 3.960 nan 0.000 0.300 218 G C -2.693 172.235 174.900 0.046 0.000 1.488 218 G CA -0.258 44.866 45.100 0.040 0.000 0.878 218 G HN -0.122 8.205 8.290 0.063 0.000 0.618 219 S N 0.570 116.301 115.700 0.050 0.000 2.523 219 S HA 0.523 nan 4.470 nan 0.000 0.275 219 S C -0.525 174.105 174.600 0.050 0.000 1.281 219 S CA -0.257 57.982 58.200 0.065 0.000 1.050 219 S CB 0.918 64.165 63.200 0.078 0.000 0.937 219 S HN 0.019 8.356 8.310 0.045 0.000 0.492 220 R N 3.658 124.191 120.500 0.056 0.000 2.810 220 R HA 0.579 nan 4.340 nan 0.000 0.245 220 R C -2.215 174.131 176.300 0.076 0.000 1.168 220 R CA -2.905 53.221 56.100 0.042 0.000 1.096 220 R CB -0.160 30.152 30.300 0.021 0.000 1.259 220 R HN -0.288 8.022 8.270 0.067 0.000 0.518 221 P HA -0.042 nan 4.420 nan 0.000 0.271 221 P C -0.758 176.644 177.300 0.170 0.000 1.216 221 P CA -0.443 62.723 63.100 0.109 0.000 0.771 221 P CB 0.402 32.142 31.700 0.067 0.000 0.864 222 W N 4.141 125.434 121.300 -0.012 0.000 2.520 222 W HA -0.222 nan 4.660 nan 0.000 0.337 222 W C -1.778 174.727 176.519 -0.023 0.000 1.406 222 W CA 1.612 58.948 57.345 -0.014 0.000 1.318 222 W CB 0.321 29.775 29.460 -0.010 0.000 1.338 222 W HN 0.029 8.428 8.180 0.366 0.000 0.570 223 V N 9.412 129.284 119.914 -0.070 0.000 2.525 223 V HA 0.194 nan 4.120 nan 0.000 0.299 223 V C -0.241 175.698 176.094 -0.258 0.000 1.034 223 V CA -1.380 60.866 62.300 -0.089 0.000 0.863 223 V CB 2.798 34.580 31.823 -0.069 0.000 0.999 223 V HN 0.470 8.428 8.190 -0.208 0.107 0.423 224 R N 5.646 126.030 120.500 -0.192 0.000 3.322 224 R HA -0.311 nan 4.340 nan 0.000 0.253 224 R C -0.519 175.527 176.300 -0.423 0.000 0.987 224 R CA 0.818 56.788 56.100 -0.216 0.000 0.666 224 R CB -1.508 28.700 30.300 -0.154 0.000 1.072 224 R HN 0.908 9.135 8.270 -0.073 0.000 0.447 225 G N -6.469 101.833 108.800 -0.830 0.000 2.179 225 G HA2 -0.395 nan 3.960 nan 0.000 0.260 225 G HA3 -0.395 nan 3.960 nan 0.000 0.260 225 G C -1.242 172.738 174.900 -1.534 0.000 0.977 225 G CA 0.116 44.433 45.100 -1.305 0.000 0.641 225 G HN -0.115 7.646 8.290 -0.868 0.008 0.533 226 L N -1.028 119.590 121.223 -1.009 0.000 2.346 226 L HA 0.330 nan 4.340 nan 0.000 0.274 226 L C -0.140 176.539 176.870 -0.318 0.000 1.007 226 L CA -1.171 53.321 54.840 -0.580 0.000 0.818 226 L CB 2.197 43.978 42.059 -0.463 0.000 1.284 226 L HN -0.269 7.259 8.230 -0.836 0.201 0.424 227 S N 1.164 116.801 115.700 -0.105 0.000 2.539 227 S HA 0.030 nan 4.470 nan 0.000 0.221 227 S C -0.435 174.193 174.600 0.047 0.000 0.987 227 S CA 0.739 58.960 58.200 0.035 0.000 0.929 227 S CB 0.769 64.045 63.200 0.126 0.000 0.832 227 S HN 0.644 8.898 8.310 -0.092 0.000 0.492 228 S N 2.875 118.614 115.700 0.064 0.000 2.681 228 S HA 0.437 nan 4.470 nan 0.000 0.270 228 S C -0.605 174.092 174.600 0.162 0.000 1.209 228 S CA 0.170 58.445 58.200 0.125 0.000 0.988 228 S CB 1.136 64.489 63.200 0.256 0.000 1.006 228 S HN -0.246 8.088 8.310 0.040 0.000 0.558 229 R N -2.581 118.046 120.500 0.212 0.000 2.739 229 R HA 0.688 nan 4.340 nan 0.000 0.271 229 R C -2.114 174.376 176.300 0.317 0.000 1.010 229 R CA -2.097 54.176 56.100 0.288 0.000 0.897 229 R CB 4.560 34.972 30.300 0.186 0.000 1.236 229 R HN -0.211 8.121 8.270 0.103 0.000 0.466 230 I N -3.543 117.227 120.570 0.333 0.000 2.509 230 I HA 0.788 nan 4.170 nan 0.000 0.293 230 I C -1.513 174.713 176.117 0.181 0.000 1.020 230 I CA -2.183 59.224 61.300 0.178 0.000 1.088 230 I CB 3.062 41.108 38.000 0.075 0.000 1.267 230 I HN 0.251 8.697 8.210 0.394 0.000 0.430 231 S N 3.807 119.583 115.700 0.126 0.000 2.489 231 S HA 0.681 nan 4.470 nan 0.000 0.291 231 S C -1.051 173.424 174.600 -0.208 0.000 1.151 231 S CA -0.905 57.304 58.200 0.016 0.000 1.082 231 S CB 1.472 64.731 63.200 0.099 0.000 1.019 231 S HN 0.014 8.369 8.310 0.076 0.000 0.492 232 I N 3.400 123.745 120.570 -0.376 0.000 2.428 232 I HA 0.425 nan 4.170 nan 0.000 0.296 232 I C -1.482 174.130 176.117 -0.842 0.000 0.985 232 I CA -1.498 59.527 61.300 -0.457 0.000 1.260 232 I CB 0.013 37.812 38.000 -0.335 0.000 1.389 232 I HN 0.341 8.383 8.210 -0.279 0.000 0.484 233 Y N 3.847 123.793 120.300 -0.591 0.000 2.634 233 Y HA 0.308 nan 4.550 nan 0.000 0.340 233 Y C -1.953 173.516 175.900 -0.718 0.000 1.058 233 Y CA -1.697 55.894 58.100 -0.848 0.000 1.081 233 Y CB 4.540 41.992 38.460 -1.681 0.000 1.295 233 Y HN 0.497 8.425 8.280 -0.587 0.000 0.487 234 W N -3.521 117.557 121.300 -0.370 0.000 3.217 234 W HA 0.657 nan 4.660 nan 0.000 0.323 234 W C -2.079 174.543 176.519 0.173 0.000 1.216 234 W CA -1.993 55.291 57.345 -0.102 0.000 1.194 234 W CB 3.098 32.518 29.460 -0.067 0.000 1.397 234 W HN -0.015 7.810 8.180 -0.593 0.000 0.537 235 T N 2.903 117.796 114.554 0.565 0.000 2.937 235 T HA 0.303 nan 4.350 nan 0.000 0.297 235 T C -1.713 173.308 174.700 0.535 0.000 0.991 235 T CA -0.331 62.043 62.100 0.456 0.000 0.990 235 T CB 2.485 71.658 68.868 0.509 0.000 0.991 235 T HN 0.566 9.211 8.240 0.675 0.000 0.440 236 I N 5.624 126.464 120.570 0.450 0.000 2.365 236 I HA 0.587 nan 4.170 nan 0.000 0.291 236 I C -0.695 175.600 176.117 0.296 0.000 1.004 236 I CA -0.124 61.405 61.300 0.383 0.000 1.311 236 I CB 1.347 39.556 38.000 0.347 0.000 1.401 236 I HN 0.115 8.544 8.210 0.366 0.000 0.491 237 V N 8.636 128.717 119.914 0.278 0.000 2.409 237 V HA 0.261 nan 4.120 nan 0.000 0.291 237 V C -1.180 174.979 176.094 0.108 0.000 1.020 237 V CA -1.576 60.846 62.300 0.203 0.000 0.848 237 V CB 1.668 33.665 31.823 0.289 0.000 0.990 237 V HN 0.980 9.225 8.190 0.274 0.109 0.430 238 K N 6.921 127.364 120.400 0.071 0.000 2.126 238 K HA 0.360 nan 4.320 nan 0.000 0.257 238 K C -2.388 174.199 176.600 -0.022 0.000 1.007 238 K CA -2.289 54.018 56.287 0.032 0.000 0.928 238 K CB 0.170 32.692 32.500 0.037 0.000 1.013 238 K HN 0.345 8.641 8.250 0.075 0.000 0.473 239 P HA -0.256 nan 4.420 nan 0.000 0.264 239 P C -0.600 176.656 177.300 -0.072 0.000 1.193 239 P CA 1.119 64.153 63.100 -0.109 0.000 0.763 239 P CB -0.320 31.314 31.700 -0.109 0.000 0.810 240 G N 4.218 112.968 108.800 -0.084 0.000 2.217 240 G HA2 -0.512 nan 3.960 nan 0.000 0.246 240 G HA3 -0.512 nan 3.960 nan 0.000 0.246 240 G C -1.026 173.849 174.900 -0.042 0.000 0.990 240 G CA 0.109 45.174 45.100 -0.059 0.000 0.627 240 G HN 0.380 8.601 8.290 -0.115 0.000 0.522 241 D N -0.349 120.032 120.400 -0.032 0.000 2.478 241 D HA 0.276 nan 4.640 nan 0.000 0.274 241 D C -1.667 174.622 176.300 -0.018 0.000 1.234 241 D CA -0.375 53.616 54.000 -0.015 0.000 1.069 241 D CB 3.011 43.816 40.800 0.008 0.000 1.113 241 D HN -0.444 7.838 8.370 -0.038 0.064 0.571 242 V N -1.724 118.183 119.914 -0.011 0.000 2.891 242 V HA 0.460 nan 4.120 nan 0.000 0.304 242 V C -1.974 174.106 176.094 -0.023 0.000 1.171 242 V CA -1.690 60.597 62.300 -0.021 0.000 0.943 242 V CB 3.270 35.073 31.823 -0.033 0.000 1.037 242 V HN -0.175 8.013 8.190 -0.004 0.000 0.427 243 L N 9.056 130.254 121.223 -0.042 0.000 2.292 243 L HA 0.555 nan 4.340 nan 0.000 0.284 243 L C -1.835 174.990 176.870 -0.076 0.000 1.065 243 L CA -0.675 54.112 54.840 -0.089 0.000 0.806 243 L CB 2.629 44.548 42.059 -0.234 0.000 1.175 243 L HN 0.606 8.710 8.230 -0.038 0.104 0.431 244 V N 7.970 127.834 119.914 -0.083 0.000 2.407 244 V HA 0.532 nan 4.120 nan 0.000 0.291 244 V C -1.420 174.614 176.094 -0.101 0.000 1.018 244 V CA -1.136 61.123 62.300 -0.067 0.000 0.842 244 V CB 1.756 33.545 31.823 -0.057 0.000 0.996 244 V HN 0.581 8.714 8.190 -0.094 0.000 0.426 245 I N 8.134 128.664 120.570 -0.067 0.000 2.354 245 I HA 0.514 nan 4.170 nan 0.000 0.292 245 I C -2.218 173.882 176.117 -0.027 0.000 0.989 245 I CA -0.911 60.327 61.300 -0.105 0.000 1.188 245 I CB 1.718 39.698 38.000 -0.033 0.000 1.342 245 I HN 0.816 9.018 8.210 -0.012 0.000 0.457 246 N N 8.165 126.820 118.700 -0.076 0.000 2.410 246 N HA 0.552 nan 4.740 nan 0.000 0.287 246 N C -2.527 172.961 175.510 -0.036 0.000 1.044 246 N CA -0.565 52.470 53.050 -0.025 0.000 0.881 246 N CB 3.361 41.824 38.487 -0.041 0.000 1.405 246 N HN 0.475 8.761 8.380 -0.155 0.000 0.490 247 S N 3.546 119.261 115.700 0.026 0.000 2.607 247 S HA 0.608 nan 4.470 nan 0.000 0.273 247 S C -2.602 172.058 174.600 0.101 0.000 1.148 247 S CA -1.263 56.949 58.200 0.019 0.000 0.833 247 S CB 2.932 66.132 63.200 0.000 0.000 1.130 247 S HN 0.631 8.986 8.310 0.075 0.000 0.470 248 N N 1.412 120.141 118.700 0.049 0.000 2.116 248 N HA 0.279 nan 4.740 nan 0.000 0.230 248 N C -1.273 174.139 175.510 -0.162 0.000 1.326 248 N CA -1.176 51.907 53.050 0.055 0.000 0.867 248 N CB 2.996 41.491 38.487 0.013 0.000 1.174 248 N HN -0.155 8.207 8.380 -0.031 0.000 0.506 249 G N -1.335 107.230 108.800 -0.391 0.000 2.352 249 G HA2 -0.060 nan 3.960 nan 0.000 0.303 249 G HA3 -0.060 nan 3.960 nan 0.000 0.303 249 G C -1.927 172.547 174.900 -0.711 0.000 1.593 249 G CA 0.187 44.761 45.100 -0.877 0.000 0.963 249 G HN -0.576 7.605 8.290 -0.182 0.000 0.685 250 N N -4.147 113.805 118.700 -1.247 0.000 2.909 250 N HA -0.460 nan 4.740 nan 0.000 0.242 250 N C -0.914 174.334 175.510 -0.436 0.000 0.975 250 N CA 1.792 54.201 53.050 -1.067 0.000 0.921 250 N CB -0.669 37.454 38.487 -0.607 0.000 1.112 250 N HN 0.472 7.727 8.380 -1.876 0.000 0.581 251 L N -0.309 120.770 121.223 -0.240 0.000 2.360 251 L HA 0.205 nan 4.340 nan 0.000 0.276 251 L C -1.781 175.042 176.870 -0.078 0.000 1.121 251 L CA 0.742 55.513 54.840 -0.115 0.000 0.845 251 L CB 0.743 42.729 42.059 -0.121 0.000 1.143 251 L HN -0.916 7.148 8.230 -0.208 0.041 0.452 252 I N 7.464 128.012 120.570 -0.036 0.000 2.307 252 I HA 0.266 nan 4.170 nan 0.000 0.287 252 I C -1.381 174.746 176.117 0.018 0.000 1.054 252 I CA -2.651 58.644 61.300 -0.010 0.000 1.218 252 I CB -1.699 36.318 38.000 0.028 0.000 1.398 252 I HN 0.270 8.400 8.210 0.024 0.095 0.475 253 A N 8.926 131.669 122.820 -0.130 0.000 2.322 253 A HA 0.514 nan 4.320 nan 0.000 0.269 253 A C -2.695 174.892 177.584 0.005 0.000 1.094 253 A CA -2.741 49.165 52.037 -0.218 0.000 0.807 253 A CB 0.140 18.671 19.000 -0.782 0.000 1.047 253 A HN 0.755 8.796 8.150 -0.182 0.000 0.487 254 P HA 0.177 nan 4.420 nan 0.000 0.274 254 P C -0.675 176.782 177.300 0.263 0.000 1.231 254 P CA -0.329 62.926 63.100 0.258 0.000 0.790 254 P CB 0.762 32.710 31.700 0.414 0.000 0.951 255 R N -1.040 119.750 120.500 0.484 0.000 2.334 255 R HA 0.138 nan 4.340 nan 0.000 0.216 255 R C -0.383 176.301 176.300 0.641 0.000 0.905 255 R CA 0.560 57.002 56.100 0.570 0.000 1.064 255 R CB 1.121 31.727 30.300 0.508 0.000 1.046 255 R HN -0.216 8.364 8.270 0.516 0.000 0.508 256 G N -3.373 105.791 108.800 0.606 0.000 2.404 256 G HA2 0.140 nan 3.960 nan 0.000 0.253 256 G HA3 0.140 nan 3.960 nan 0.000 0.253 256 G C -3.126 171.712 174.900 -0.104 0.000 1.253 256 G CA 0.250 45.437 45.100 0.146 0.000 0.917 256 G HN -0.507 8.166 8.290 0.717 0.048 0.480 257 Y N -4.363 115.493 120.300 -0.740 0.000 2.536 257 Y HA 0.933 nan 4.550 nan 0.000 0.347 257 Y C -1.846 173.720 175.900 -0.557 0.000 1.000 257 Y CA -3.341 54.393 58.100 -0.609 0.000 1.051 257 Y CB 2.552 40.611 38.460 -0.669 0.000 1.259 257 Y HN -0.099 7.409 8.280 -1.286 0.000 0.468 258 F N 1.257 121.269 119.950 0.102 0.000 2.384 258 F HA 0.437 nan 4.527 nan 0.000 0.338 258 F C -0.597 175.311 175.800 0.181 0.000 1.103 258 F CA -0.328 57.756 58.000 0.139 0.000 1.157 258 F CB 1.907 41.007 39.000 0.167 0.000 1.167 258 F HN 0.639 9.220 8.300 0.469 0.000 0.529 259 K N 0.674 121.214 120.400 0.234 0.000 2.110 259 K HA 0.626 nan 4.320 nan 0.000 0.263 259 K C -0.966 175.680 176.600 0.076 0.000 0.975 259 K CA -1.267 55.112 56.287 0.154 0.000 0.895 259 K CB 1.471 33.919 32.500 -0.087 0.000 1.060 259 K HN 0.271 8.611 8.250 0.150 0.000 0.448 260 M N 3.028 122.663 119.600 0.059 0.000 2.363 260 M HA 0.286 nan 4.480 nan 0.000 0.343 260 M C -0.563 175.725 176.300 -0.020 0.000 1.165 260 M CA -0.100 55.215 55.300 0.025 0.000 1.046 260 M CB 1.993 34.626 32.600 0.056 0.000 1.648 260 M HN -0.348 7.997 8.290 0.092 0.000 0.452 261 R N -0.458 120.013 120.500 -0.049 0.000 2.947 261 R HA 0.413 nan 4.340 nan 0.000 0.253 261 R C -1.085 175.188 176.300 -0.044 0.000 1.208 261 R CA -1.531 54.538 56.100 -0.051 0.000 1.012 261 R CB 2.115 32.364 30.300 -0.085 0.000 1.267 261 R HN 0.230 8.463 8.270 -0.061 0.000 0.473 262 T N 1.780 116.312 114.554 -0.036 0.000 2.840 262 T HA 0.345 nan 4.350 nan 0.000 0.287 262 T C -1.136 173.547 174.700 -0.029 0.000 0.991 262 T CA -0.285 61.800 62.100 -0.024 0.000 0.964 262 T CB 0.606 69.470 68.868 -0.006 0.000 0.954 262 T HN 0.135 8.352 8.240 -0.037 0.000 0.438 263 G N 4.395 113.178 108.800 -0.028 0.000 2.664 263 G HA2 0.291 nan 3.960 nan 0.000 0.303 263 G HA3 0.291 nan 3.960 nan 0.000 0.303 263 G C -1.798 173.104 174.900 0.003 0.000 1.243 263 G CA 0.406 45.494 45.100 -0.019 0.000 0.826 263 G HN 0.092 8.366 8.290 -0.026 0.000 0.498 264 K N -0.492 119.925 120.400 0.028 0.000 2.493 264 K HA 0.190 nan 4.320 nan 0.000 0.207 264 K C -0.124 176.581 176.600 0.175 0.000 1.033 264 K CA -0.188 56.139 56.287 0.066 0.000 1.161 264 K CB -0.501 32.030 32.500 0.053 0.000 0.873 264 K HN 0.318 8.583 8.250 0.024 0.000 0.491 265 S N 1.160 116.929 115.700 0.114 0.000 2.601 265 S HA 0.168 nan 4.470 nan 0.000 0.271 265 S C -0.480 174.261 174.600 0.236 0.000 1.305 265 S CA 0.649 58.945 58.200 0.160 0.000 1.022 265 S CB 0.732 63.913 63.200 -0.031 0.000 0.940 265 S HN -0.284 7.976 8.310 0.039 0.074 0.525 266 S N 0.623 116.491 115.700 0.280 0.000 2.727 266 S HA 0.317 nan 4.470 nan 0.000 0.278 266 S C -2.426 172.257 174.600 0.139 0.000 1.186 266 S CA -1.080 57.246 58.200 0.210 0.000 0.836 266 S CB 1.967 65.334 63.200 0.278 0.000 1.186 266 S HN 0.220 8.701 8.310 0.285 0.000 0.499 267 I N -0.427 120.172 120.570 0.048 0.000 2.934 267 I HA 0.744 nan 4.170 nan 0.000 0.306 267 I C -2.305 173.803 176.117 -0.014 0.000 1.110 267 I CA -2.199 59.091 61.300 -0.017 0.000 1.019 267 I CB 4.015 41.953 38.000 -0.104 0.000 1.227 267 I HN -0.058 8.186 8.210 0.057 0.000 0.434 268 M N 5.965 125.554 119.600 -0.019 0.000 2.421 268 M HA 0.373 nan 4.480 nan 0.000 0.287 268 M C -2.425 173.867 176.300 -0.013 0.000 1.183 268 M CA -0.591 54.700 55.300 -0.015 0.000 0.916 268 M CB 4.362 36.946 32.600 -0.026 0.000 1.701 268 M HN 0.851 9.137 8.290 -0.007 0.000 0.470 269 R N 4.060 124.554 120.500 -0.010 0.000 2.265 269 R HA 0.704 nan 4.340 nan 0.000 0.319 269 R C -1.297 174.996 176.300 -0.011 0.000 1.006 269 R CA -0.356 55.738 56.100 -0.009 0.000 0.880 269 R CB 1.255 31.549 30.300 -0.009 0.000 1.077 269 R HN 0.337 8.603 8.270 -0.008 0.000 0.454 270 S N 3.275 118.967 115.700 -0.013 0.000 2.560 270 S HA 0.136 nan 4.470 nan 0.000 0.283 270 S C -1.566 173.027 174.600 -0.011 0.000 1.141 270 S CA -0.475 57.719 58.200 -0.010 0.000 0.902 270 S CB 1.863 65.056 63.200 -0.012 0.000 1.104 270 S HN 0.766 9.067 8.310 -0.016 0.000 0.454 271 D N 6.040 126.438 120.400 -0.004 0.000 2.388 271 D HA 0.129 nan 4.640 nan 0.000 0.221 271 D C -0.205 176.094 176.300 -0.001 0.000 1.133 271 D CA -0.064 53.935 54.000 -0.001 0.000 0.831 271 D CB -0.135 40.668 40.800 0.004 0.000 0.962 271 D HN 0.281 8.650 8.370 -0.001 0.000 0.502 272 A N 1.611 124.430 122.820 -0.001 0.000 2.483 272 A HA 0.118 nan 4.320 nan 0.000 0.238 272 A C -2.047 175.536 177.584 -0.002 0.000 1.070 272 A CA -0.996 51.042 52.037 0.002 0.000 0.770 272 A CB -0.370 18.634 19.000 0.006 0.000 1.008 272 A HN -0.448 7.631 8.150 -0.003 0.069 0.497 273 P HA 0.082 nan 4.420 nan 0.000 0.276 273 P C -1.439 175.861 177.300 -0.001 0.000 1.230 273 P CA 0.087 63.187 63.100 -0.000 0.000 0.776 273 P CB 0.549 32.251 31.700 0.003 0.000 0.888 274 I N 1.629 122.195 120.570 -0.006 0.000 2.428 274 I HA 0.304 nan 4.170 nan 0.000 0.289 274 I C -0.446 175.671 176.117 -0.000 0.000 1.019 274 I CA 0.117 61.414 61.300 -0.005 0.000 1.351 274 I CB 1.366 39.357 38.000 -0.015 0.000 1.412 274 I HN 0.095 8.300 8.210 -0.009 0.000 0.513 275 D N 6.998 127.400 120.400 0.004 0.000 2.610 275 D HA 0.282 nan 4.640 nan 0.000 0.271 275 D C -1.920 174.383 176.300 0.005 0.000 1.174 275 D CA -1.963 52.040 54.000 0.005 0.000 0.949 275 D CB 4.480 45.284 40.800 0.007 0.000 1.430 275 D HN 0.397 8.771 8.370 0.007 0.000 0.467 276 T N 2.001 116.557 114.554 0.004 0.000 2.832 276 T HA 0.332 nan 4.350 nan 0.000 0.313 276 T C -0.960 173.742 174.700 0.004 0.000 1.035 276 T CA -0.153 61.949 62.100 0.003 0.000 0.950 276 T CB -1.031 67.838 68.868 0.001 0.000 0.984 276 T HN 0.122 8.364 8.240 0.004 0.000 0.486 277 c N 3.634 122.236 118.600 0.004 0.000 3.306 277 c HA 0.370 nan 4.570 nan 0.000 0.335 277 c C -2.367 171.723 174.090 0.001 0.000 1.382 277 c CA -2.234 54.097 56.329 0.004 0.000 1.254 277 c CB 2.938 45.453 42.510 0.008 0.000 1.555 277 c HN 0.059 8.425 8.230 0.004 -0.134 0.463 278 I N -1.604 118.965 120.570 -0.002 0.000 2.378 278 I HA 0.540 nan 4.170 nan 0.000 0.291 278 I C -1.842 174.274 176.117 -0.002 0.000 0.992 278 I CA -1.566 59.727 61.300 -0.011 0.000 1.154 278 I CB 1.853 39.841 38.000 -0.020 0.000 1.315 278 I HN -0.027 8.183 8.210 0.000 0.000 0.448 279 S N 6.778 122.479 115.700 0.001 0.000 2.543 279 S HA 0.206 nan 4.470 nan 0.000 0.271 279 S C -1.336 173.290 174.600 0.043 0.000 1.148 279 S CA -0.606 57.611 58.200 0.027 0.000 0.914 279 S CB 1.383 64.611 63.200 0.047 0.000 1.096 279 S HN 0.419 8.624 8.310 -0.010 0.099 0.471 280 E N 5.998 126.234 120.200 0.061 0.000 2.250 280 E HA 0.032 nan 4.350 nan 0.000 0.192 280 E C -0.698 176.049 176.600 0.246 0.000 0.986 280 E CA 1.967 58.442 56.400 0.125 0.000 0.849 280 E CB 0.811 30.561 29.700 0.084 0.000 0.797 280 E HN 0.363 8.751 8.360 0.047 0.000 0.482 281 c N -0.955 117.740 118.600 0.158 0.000 2.303 281 c HA 0.661 nan 4.570 nan 0.000 0.326 281 c C -1.449 172.734 174.090 0.155 0.000 1.285 281 c CA -1.888 54.527 56.329 0.143 0.000 1.675 281 c CB 0.194 42.757 42.510 0.088 0.000 2.289 281 c HN -0.609 7.691 8.230 0.117 0.000 0.512 282 I N 9.008 129.686 120.570 0.179 0.000 2.509 282 I HA 0.398 nan 4.170 nan 0.000 0.293 282 I C -1.752 174.436 176.117 0.119 0.000 1.020 282 I CA -1.024 60.366 61.300 0.151 0.000 1.088 282 I CB 4.055 42.158 38.000 0.173 0.000 1.267 282 I HN 0.722 9.049 8.210 0.195 0.000 0.430 283 T N 7.173 121.777 114.554 0.083 0.000 2.907 283 T HA 0.518 nan 4.350 nan 0.000 0.292 283 T C -1.414 173.312 174.700 0.043 0.000 1.043 283 T CA -2.763 59.375 62.100 0.063 0.000 1.003 283 T CB 1.681 70.588 68.868 0.065 0.000 1.084 283 T HN -0.245 8.041 8.240 0.076 0.000 0.483 284 P HA -0.043 nan 4.420 nan 0.000 0.222 284 P C 0.317 177.627 177.300 0.016 0.000 1.147 284 P CA 1.851 64.960 63.100 0.014 0.000 0.790 284 P CB 0.201 31.903 31.700 0.003 0.000 0.780 285 N N -1.722 116.992 118.700 0.024 0.000 2.521 285 N HA -0.091 nan 4.740 nan 0.000 0.188 285 N C -0.200 175.328 175.510 0.030 0.000 1.146 285 N CA 0.631 53.697 53.050 0.027 0.000 0.893 285 N CB 0.028 38.536 38.487 0.035 0.000 0.975 285 N HN 0.237 8.627 8.380 0.026 0.006 0.451 286 G N -2.233 106.586 108.800 0.032 0.000 2.497 286 G HA2 -0.271 nan 3.960 nan 0.000 0.686 286 G HA3 -0.271 nan 3.960 nan 0.000 0.686 286 G C -1.327 173.601 174.900 0.047 0.000 1.288 286 G CA -0.821 44.300 45.100 0.034 0.000 0.899 286 G HN -0.248 7.875 8.290 0.032 0.186 0.608 287 S N 1.723 117.453 115.700 0.050 0.000 2.579 287 S HA 0.477 nan 4.470 nan 0.000 0.275 287 S C -0.431 174.202 174.600 0.055 0.000 1.345 287 S CA 1.790 60.028 58.200 0.062 0.000 1.031 287 S CB 0.725 63.962 63.200 0.062 0.000 0.892 287 S HN 0.191 8.419 8.310 0.043 0.108 0.529 288 I N -4.459 116.147 120.570 0.061 0.000 2.769 288 I HA 0.606 nan 4.170 nan 0.000 0.298 288 I C -2.639 173.507 176.117 0.047 0.000 1.128 288 I CA -3.966 57.366 61.300 0.053 0.000 1.031 288 I CB 2.800 40.836 38.000 0.061 0.000 1.235 288 I HN -0.509 7.743 8.210 0.070 0.000 0.423 289 P HA 0.131 nan 4.420 nan 0.000 0.281 289 P C -0.960 176.354 177.300 0.023 0.000 1.252 289 P CA -0.372 62.745 63.100 0.028 0.000 0.778 289 P CB 0.635 32.348 31.700 0.021 0.000 0.895 290 N N 2.679 121.389 118.700 0.018 0.000 2.466 290 N HA -0.075 nan 4.740 nan 0.000 0.251 290 N C -0.622 174.880 175.510 -0.013 0.000 1.164 290 N CA -0.422 52.631 53.050 0.004 0.000 0.888 290 N CB -1.346 37.146 38.487 0.008 0.000 1.177 290 N HN 0.305 8.697 8.380 0.020 0.000 0.498 291 D N -2.771 117.623 120.400 -0.010 0.000 2.137 291 D HA -0.180 nan 4.640 nan 0.000 0.202 291 D C 0.257 176.535 176.300 -0.036 0.000 0.970 291 D CA 1.210 55.199 54.000 -0.019 0.000 0.837 291 D CB -0.133 40.662 40.800 -0.008 0.000 0.981 291 D HN -0.204 8.076 8.370 -0.001 0.089 0.475 292 K N -0.086 120.293 120.400 -0.034 0.000 2.168 292 K HA 0.185 nan 4.320 nan 0.000 0.258 292 K C -1.122 175.398 176.600 -0.134 0.000 1.010 292 K CA -1.586 54.668 56.287 -0.055 0.000 0.929 292 K CB 0.317 32.809 32.500 -0.012 0.000 0.998 292 K HN -0.305 7.935 8.250 -0.017 0.000 0.479 293 P HA 0.115 nan 4.420 nan 0.000 0.227 293 P C -1.292 175.558 177.300 -0.751 0.000 1.161 293 P CA 1.053 63.811 63.100 -0.569 0.000 0.788 293 P CB 0.856 32.069 31.700 -0.813 0.000 0.822 294 F N -2.440 117.504 119.950 -0.010 0.000 2.611 294 F HA 0.660 nan 4.527 nan 0.000 0.324 294 F C -2.154 173.632 175.800 -0.024 0.000 1.061 294 F CA -1.919 56.067 58.000 -0.024 0.000 0.954 294 F CB 3.580 42.551 39.000 -0.049 0.000 1.301 294 F HN -0.448 7.772 8.300 -0.132 0.000 0.482 295 Q N -1.232 118.662 119.800 0.157 0.000 2.462 295 Q HA 0.512 nan 4.340 nan 0.000 0.285 295 Q C -1.999 173.996 176.000 -0.008 0.000 1.035 295 Q CA -1.199 54.657 55.803 0.089 0.000 0.799 295 Q CB 3.091 31.901 28.738 0.119 0.000 1.452 295 Q HN 0.697 8.980 8.270 0.170 0.089 0.404 296 N N 1.038 119.743 118.700 0.007 0.000 2.238 296 N HA 0.168 nan 4.740 nan 0.000 0.235 296 N C 0.062 175.688 175.510 0.193 0.000 1.209 296 N CA -0.344 52.674 53.050 -0.053 0.000 0.879 296 N CB 1.312 39.750 38.487 -0.082 0.000 1.136 296 N HN 0.236 8.646 8.380 0.050 0.000 0.517 297 V N 0.254 120.299 119.914 0.218 0.000 2.302 297 V HA -0.051 nan 4.120 nan 0.000 0.243 297 V C -0.115 176.103 176.094 0.207 0.000 1.036 297 V CA 2.919 65.326 62.300 0.180 0.000 1.020 297 V CB 0.535 32.431 31.823 0.122 0.000 0.657 297 V HN 0.333 8.860 8.190 0.212 -0.210 0.453 298 N N -2.999 115.825 118.700 0.206 0.000 2.504 298 N HA 0.023 nan 4.740 nan 0.000 0.268 298 N C -1.733 173.640 175.510 -0.228 0.000 1.184 298 N CA -0.498 52.541 53.050 -0.018 0.000 0.875 298 N CB 2.615 41.095 38.487 -0.011 0.000 1.630 298 N HN -0.545 8.253 8.380 0.272 -0.254 0.486 299 K N 0.384 120.399 120.400 -0.641 0.000 2.432 299 K HA -0.066 nan 4.320 nan 0.000 0.196 299 K C -0.105 176.369 176.600 -0.211 0.000 1.038 299 K CA 1.134 57.041 56.287 -0.633 0.000 0.986 299 K CB 0.124 32.213 32.500 -0.684 0.000 0.782 299 K HN 0.297 8.207 8.250 -0.568 0.000 0.485 300 I N 2.896 123.384 120.570 -0.136 0.000 2.325 300 I HA -0.073 nan 4.170 nan 0.000 0.291 300 I C -1.293 174.827 176.117 0.005 0.000 1.019 300 I CA 0.061 61.333 61.300 -0.046 0.000 1.302 300 I CB 0.118 38.096 38.000 -0.037 0.000 1.401 300 I HN -0.461 7.928 8.210 -0.157 -0.273 0.485 301 T N 3.699 118.274 114.554 0.034 0.000 2.864 301 T HA 0.427 nan 4.350 nan 0.000 0.299 301 T C -2.448 172.314 174.700 0.103 0.000 1.166 301 T CA -2.086 60.056 62.100 0.069 0.000 1.007 301 T CB 2.982 71.885 68.868 0.058 0.000 1.219 301 T HN -0.135 8.120 8.240 0.025 0.000 0.506 302 Y N 1.599 121.890 120.300 -0.014 0.000 2.433 302 Y HA 0.314 nan 4.550 nan 0.000 0.337 302 Y C -1.499 174.356 175.900 -0.076 0.000 1.026 302 Y CA -0.142 57.924 58.100 -0.056 0.000 1.037 302 Y CB 2.724 41.140 38.460 -0.073 0.000 1.245 302 Y HN 0.474 8.852 8.280 0.164 0.000 0.443 303 G N 6.268 114.688 108.800 -0.634 0.000 2.500 303 G HA2 -0.282 nan 3.960 nan 0.000 0.209 303 G HA3 -0.282 nan 3.960 nan 0.000 0.209 303 G C -2.250 172.580 174.900 -0.116 0.000 1.283 303 G CA -0.560 44.341 45.100 -0.331 0.000 0.960 303 G HN 0.028 7.843 8.290 -0.792 0.000 0.528 304 A N 2.132 124.956 122.820 0.006 0.000 2.666 304 A HA 0.276 nan 4.320 nan 0.000 0.312 304 A C -1.069 176.523 177.584 0.013 0.000 1.471 304 A CA -0.211 51.827 52.037 0.002 0.000 1.134 304 A CB -0.623 18.389 19.000 0.021 0.000 1.129 304 A HN -0.065 8.139 8.150 0.091 0.000 0.539 305 c N 3.573 122.175 118.600 0.003 0.000 2.667 305 c HA 0.397 nan 4.570 nan 0.000 0.323 305 c C -2.510 171.588 174.090 0.013 0.000 1.214 305 c CA -2.906 53.436 56.329 0.023 0.000 1.721 305 c CB 0.938 43.473 42.510 0.041 0.000 2.275 305 c HN -0.087 8.135 8.230 -0.013 0.000 0.491 306 P HA 0.056 nan 4.420 nan 0.000 0.274 306 P C -1.877 175.461 177.300 0.063 0.000 1.237 306 P CA -0.616 62.480 63.100 -0.006 0.000 0.793 306 P CB 0.641 32.337 31.700 -0.007 0.000 0.977 307 K N 0.638 121.088 120.400 0.083 0.000 2.339 307 K HA 0.065 nan 4.320 nan 0.000 0.286 307 K C -0.112 176.641 176.600 0.255 0.000 1.050 307 K CA -0.351 56.050 56.287 0.191 0.000 0.956 307 K CB 0.784 33.432 32.500 0.248 0.000 0.990 307 K HN 0.081 8.326 8.250 -0.008 0.000 0.475 308 Y N 4.228 124.600 120.300 0.120 0.000 2.620 308 Y HA -0.036 nan 4.550 nan 0.000 0.330 308 Y C -1.070 174.879 175.900 0.082 0.000 1.186 308 Y CA 1.642 59.798 58.100 0.094 0.000 1.467 308 Y CB 0.514 39.008 38.460 0.057 0.000 1.262 308 Y HN -0.007 8.456 8.280 0.306 0.000 0.550 309 V N 7.360 126.839 119.914 -0.725 0.000 2.925 309 V HA 0.213 nan 4.120 nan 0.000 0.311 309 V C -1.018 174.670 176.094 -0.676 0.000 1.104 309 V CA -1.011 60.993 62.300 -0.493 0.000 0.954 309 V CB 3.580 35.213 31.823 -0.317 0.000 1.022 309 V HN 0.144 7.666 8.190 -1.113 0.000 0.427 310 K N 1.483 121.676 120.400 -0.345 0.000 2.155 310 K HA -0.138 nan 4.320 nan 0.000 0.203 310 K C -0.590 175.902 176.600 -0.181 0.000 1.052 310 K CA 1.730 57.892 56.287 -0.207 0.000 0.948 310 K CB 0.169 32.624 32.500 -0.075 0.000 0.728 310 K HN 0.536 8.640 8.250 -0.243 0.000 0.448 311 Q N -0.899 118.789 119.800 -0.187 0.000 2.361 311 Q HA -0.106 nan 4.340 nan 0.000 0.276 311 Q C -0.770 175.161 176.000 -0.115 0.000 1.022 311 Q CA 0.872 56.594 55.803 -0.135 0.000 0.898 311 Q CB 0.472 29.123 28.738 -0.146 0.000 1.246 311 Q HN -0.403 7.715 8.270 -0.222 0.018 0.410 312 N N -2.366 116.294 118.700 -0.067 0.000 2.254 312 N HA -0.063 nan 4.740 nan 0.000 0.190 312 N C -1.237 174.259 175.510 -0.023 0.000 1.107 312 N CA 0.315 53.340 53.050 -0.041 0.000 0.869 312 N CB 0.831 39.307 38.487 -0.018 0.000 0.983 312 N HN 0.077 8.424 8.380 -0.055 0.000 0.487 313 T N -0.659 113.878 114.554 -0.028 0.000 2.993 313 T HA 0.331 nan 4.350 nan 0.000 0.312 313 T C -2.496 172.193 174.700 -0.019 0.000 1.115 313 T CA -0.396 61.697 62.100 -0.011 0.000 1.027 313 T CB 1.276 70.140 68.868 -0.006 0.000 1.116 313 T HN -0.900 7.316 8.240 -0.039 0.000 0.464 314 L N 5.753 126.976 121.223 0.001 0.000 2.504 314 L HA 0.459 nan 4.340 nan 0.000 0.265 314 L C -1.733 175.154 176.870 0.028 0.000 0.975 314 L CA -0.226 54.615 54.840 0.002 0.000 0.864 314 L CB 3.555 45.608 42.059 -0.009 0.000 1.212 314 L HN 0.715 9.340 8.230 0.020 -0.382 0.416 315 K N 3.492 123.902 120.400 0.017 0.000 2.211 315 K HA 0.502 nan 4.320 nan 0.000 0.275 315 K C -1.194 175.421 176.600 0.024 0.000 1.024 315 K CA -0.979 55.321 56.287 0.022 0.000 0.887 315 K CB 1.006 33.514 32.500 0.013 0.000 1.084 315 K HN -0.003 8.251 8.250 0.006 0.000 0.463 316 L N 5.689 126.931 121.223 0.032 0.000 2.264 316 L HA 0.135 nan 4.340 nan 0.000 0.289 316 L C -1.655 175.229 176.870 0.023 0.000 1.044 316 L CA -1.428 53.431 54.840 0.031 0.000 0.807 316 L CB 2.159 44.242 42.059 0.040 0.000 1.192 316 L HN 0.798 9.049 8.230 0.035 0.000 0.425 317 A N 6.415 129.247 122.820 0.019 0.000 2.520 317 A HA -0.044 nan 4.320 nan 0.000 0.245 317 A C -0.147 177.448 177.584 0.019 0.000 1.072 317 A CA 0.890 52.937 52.037 0.017 0.000 0.761 317 A CB 0.206 19.214 19.000 0.013 0.000 1.004 317 A HN 0.332 8.492 8.150 0.017 0.000 0.499 318 T N -1.966 112.602 114.554 0.023 0.000 3.296 318 T HA 0.288 nan 4.350 nan 0.000 0.285 318 T C -0.204 174.517 174.700 0.035 0.000 1.014 318 T CA -0.770 61.345 62.100 0.025 0.000 0.920 318 T CB 0.116 68.998 68.868 0.024 0.000 1.143 318 T HN 0.403 8.546 8.240 0.023 0.110 0.522 319 G N 1.582 110.406 108.800 0.039 0.000 2.623 319 G HA2 0.264 nan 3.960 nan 0.000 0.290 319 G HA3 0.264 nan 3.960 nan 0.000 0.290 319 G C -1.686 173.245 174.900 0.052 0.000 1.437 319 G CA 0.160 45.300 45.100 0.065 0.000 0.798 319 G HN -0.755 7.495 8.290 0.030 0.057 0.488 320 M N -2.506 117.138 119.600 0.074 0.000 2.043 320 M HA 0.109 nan 4.480 nan 0.000 0.272 320 M C -0.783 175.526 176.300 0.015 0.000 1.279 320 M CA 1.005 56.322 55.300 0.028 0.000 1.109 320 M CB 1.139 33.750 32.600 0.018 0.000 1.377 320 M HN 0.240 8.611 8.290 0.135 0.000 0.469 321 R N -1.497 118.993 120.500 -0.017 0.000 2.590 321 R HA -0.185 nan 4.340 nan 0.000 0.274 321 R C -0.757 175.551 176.300 0.013 0.000 1.061 321 R CA 0.650 56.746 56.100 -0.007 0.000 1.081 321 R CB 0.553 30.842 30.300 -0.018 0.000 0.984 321 R HN 0.147 8.389 8.270 -0.046 0.000 0.448 322 N N 4.872 123.579 118.700 0.011 0.000 2.406 322 N HA -0.052 nan 4.740 nan 0.000 0.251 322 N C -1.011 174.519 175.510 0.034 0.000 1.069 322 N CA 0.249 53.305 53.050 0.009 0.000 0.947 322 N CB 0.504 38.980 38.487 -0.018 0.000 1.111 322 N HN 0.031 8.308 8.380 0.004 0.105 0.497 323 V N 6.656 126.617 119.914 0.078 0.000 2.235 323 V HA 0.325 nan 4.120 nan 0.000 0.266 323 V C -1.197 174.919 176.094 0.036 0.000 1.055 323 V CA -2.944 59.400 62.300 0.073 0.000 0.844 323 V CB -0.384 31.523 31.823 0.139 0.000 1.097 323 V HN 0.084 8.349 8.190 0.124 0.000 0.453 324 P HA 0.153 nan 4.420 nan 0.000 0.274 324 P C -0.656 176.635 177.300 -0.016 0.000 1.256 324 P CA -0.507 62.584 63.100 -0.014 0.000 0.795 324 P CB 1.187 32.876 31.700 -0.017 0.000 1.038 325 E N 1.170 121.356 120.200 -0.024 0.000 2.028 325 E HA -0.228 nan 4.350 nan 0.000 0.190 325 E C 0.828 177.419 176.600 -0.014 0.000 0.984 325 E CA 1.874 58.261 56.400 -0.022 0.000 0.800 325 E CB -0.131 29.554 29.700 -0.025 0.000 0.758 325 E HN 0.200 8.544 8.360 -0.027 0.000 0.448 326 K N -0.667 119.725 120.400 -0.013 0.000 2.057 326 K HA -0.008 nan 4.320 nan 0.000 0.209 326 K C 0.262 176.857 176.600 -0.007 0.000 1.028 326 K CA 1.583 57.864 56.287 -0.009 0.000 0.950 326 K CB 0.714 33.209 32.500 -0.009 0.000 0.784 326 K HN -0.240 8.001 8.250 -0.015 0.000 0.448 327 Q N -1.974 117.821 119.800 -0.008 0.000 2.869 327 Q HA 0.134 nan 4.340 nan 0.000 0.322 327 Q C -1.782 174.213 176.000 -0.007 0.000 0.832 327 Q CA -0.431 55.369 55.803 -0.006 0.000 0.791 327 Q CB 2.613 31.349 28.738 -0.005 0.000 1.412 327 Q HN -0.206 8.059 8.270 -0.010 0.000 0.483 328 T N 0.000 114.550 114.554 -0.006 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 -0.007 0.000 1.349 328 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 328 T HN 0.000 8.237 8.240 -0.005 0.000 0.658