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 1hgf_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 1.673 122.073 120.400 0.000 0.000 2.458 2 D HA -0.009 nan 4.640 nan 0.000 0.243 2 D C -0.696 175.604 176.300 0.000 0.000 1.146 2 D CA 1.101 55.101 54.000 0.000 0.000 0.877 2 D CB 0.423 41.224 40.800 0.000 0.000 1.176 2 D HN -0.186 8.184 8.370 0.000 0.000 0.461 3 L N 5.668 126.892 121.223 0.000 0.000 2.297 3 L HA 0.362 nan 4.340 nan 0.000 0.277 3 L C -0.800 176.071 176.870 0.000 0.000 1.040 3 L CA -1.274 53.566 54.840 0.000 0.000 0.867 3 L CB 0.273 42.333 42.059 0.000 0.000 1.244 3 L HN 0.015 8.246 8.230 0.000 0.000 0.433 4 P HA -0.169 nan 4.420 nan 0.000 0.219 4 P C 1.380 178.680 177.300 0.000 0.000 1.144 4 P CA 0.696 63.796 63.100 0.000 0.000 0.806 4 P CB 0.479 32.179 31.700 0.000 0.000 0.771 5 G N -2.026 106.775 108.800 0.000 0.000 5.266 5 G HA2 -0.345 nan 3.960 nan 0.000 0.262 5 G HA3 -0.345 nan 3.960 nan 0.000 0.262 5 G C 0.503 175.403 174.900 0.000 0.000 1.359 5 G CA 0.782 45.883 45.100 0.000 0.000 0.955 5 G HN 0.038 8.280 8.290 0.000 0.048 0.754 6 N N 1.857 120.557 118.700 0.000 0.000 2.160 6 N HA 0.046 nan 4.740 nan 0.000 0.242 6 N C -0.732 174.778 175.510 0.000 0.000 1.204 6 N CA -0.346 52.704 53.050 0.000 0.000 0.813 6 N CB 1.893 40.380 38.487 0.000 0.000 1.384 6 N HN 0.234 8.564 8.380 0.000 0.050 0.476 7 D N 1.332 121.733 120.400 0.000 0.000 2.390 7 D HA 0.055 nan 4.640 nan 0.000 0.249 7 D C -1.070 175.230 176.300 0.000 0.000 1.144 7 D CA 1.572 55.572 54.000 0.000 0.000 0.880 7 D CB 0.771 41.571 40.800 0.000 0.000 1.182 7 D HN -0.286 8.084 8.370 0.000 0.000 0.451 8 N N 2.665 121.365 118.700 0.000 0.000 2.573 8 N HA 0.096 nan 4.740 nan 0.000 0.262 8 N C -1.363 174.147 175.510 0.000 0.000 1.029 8 N CA -0.034 53.016 53.050 0.000 0.000 0.882 8 N CB 0.570 39.057 38.487 0.000 0.000 1.204 8 N HN 0.091 8.471 8.380 0.000 0.000 0.519 9 S N 1.195 116.895 115.700 0.000 0.000 2.703 9 S HA 0.387 nan 4.470 nan 0.000 0.273 9 S C -1.447 173.154 174.600 0.000 0.000 1.178 9 S CA -0.439 57.761 58.200 0.000 0.000 0.838 9 S CB 2.133 65.333 63.200 0.000 0.000 1.178 9 S HN 0.188 8.498 8.310 0.000 0.000 0.494 10 T N -2.727 111.827 114.554 0.000 0.000 2.858 10 T HA 0.914 nan 4.350 nan 0.000 0.285 10 T C -1.489 173.211 174.700 0.001 0.000 1.052 10 T CA -1.026 61.074 62.100 0.001 0.000 1.009 10 T CB 2.059 70.927 68.868 0.001 0.000 1.241 10 T HN 0.653 8.893 8.240 0.000 0.000 0.542 11 A N -0.743 122.078 122.820 0.001 0.000 2.527 11 A HA 0.410 nan 4.320 nan 0.000 0.293 11 A C -1.211 176.373 177.584 0.001 0.000 1.117 11 A CA -0.346 51.691 52.037 0.001 0.000 0.723 11 A CB 1.542 20.543 19.000 0.001 0.000 1.313 11 A HN -0.061 8.089 8.150 0.001 0.000 0.411 12 T N 1.435 115.989 114.554 0.001 0.000 2.848 12 T HA 0.267 nan 4.350 nan 0.000 0.285 12 T C -1.365 173.335 174.700 0.001 0.000 0.995 12 T CA 0.293 62.393 62.100 0.001 0.000 0.970 12 T CB 0.580 69.449 68.868 0.000 0.000 0.976 12 T HN -0.087 8.153 8.240 0.000 0.000 0.441 13 L N 4.755 125.979 121.223 0.001 0.000 2.362 13 L HA 0.393 nan 4.340 nan 0.000 0.275 13 L C -1.133 175.738 176.870 0.002 0.000 0.998 13 L CA -0.217 54.624 54.840 0.002 0.000 0.820 13 L CB 1.331 43.391 42.059 0.002 0.000 1.270 13 L HN 0.099 8.330 8.230 0.002 0.000 0.415 14 C N 5.143 124.444 119.300 0.002 0.000 2.441 14 C HA 0.394 nan 4.460 nan 0.000 0.318 14 C C -0.635 174.358 174.990 0.004 0.000 1.222 14 C CA -1.074 57.945 59.018 0.003 0.000 1.474 14 C CB 1.183 28.922 27.740 -0.001 0.000 2.125 14 C HN 0.144 8.374 8.230 0.001 0.000 0.479 15 L N 2.913 124.142 121.223 0.011 0.000 2.357 15 L HA 0.311 nan 4.340 nan 0.000 0.273 15 L C 0.366 177.249 176.870 0.022 0.000 1.080 15 L CA 0.258 55.109 54.840 0.018 0.000 0.803 15 L CB 0.911 42.985 42.059 0.024 0.000 1.174 15 L HN 0.381 8.619 8.230 0.013 0.000 0.443 16 G N -0.081 108.734 108.800 0.025 0.000 2.606 16 G HA2 0.127 nan 3.960 nan 0.000 0.300 16 G HA3 0.127 nan 3.960 nan 0.000 0.300 16 G C -2.189 172.739 174.900 0.046 0.000 1.360 16 G CA -0.207 44.894 45.100 0.001 0.000 0.783 16 G HN 0.123 8.430 8.290 0.028 0.000 0.484 17 H N -2.430 116.663 119.070 0.039 0.000 2.928 17 H HA 0.390 nan 4.556 nan 0.000 0.371 17 H C -1.195 174.213 175.328 0.134 0.000 1.186 17 H CA -0.781 55.301 56.048 0.057 0.000 1.134 17 H CB 0.826 30.627 29.762 0.065 0.000 1.824 17 H HN 0.373 8.362 8.280 -0.484 0.000 0.554 18 H N 0.967 120.082 119.070 0.074 0.000 2.703 18 H HA 0.062 nan 4.556 nan 0.000 0.377 18 H C -1.688 173.678 175.328 0.064 0.000 1.392 18 H CA -0.551 55.513 56.048 0.027 0.000 1.458 18 H CB 0.622 30.410 29.762 0.043 0.000 1.529 18 H HN 0.295 8.718 8.280 0.239 0.000 0.619 19 A N -1.510 121.260 122.820 -0.083 0.000 2.594 19 A HA 0.291 nan 4.320 nan 0.000 0.295 19 A C -2.159 175.308 177.584 -0.195 0.000 1.071 19 A CA -0.615 51.335 52.037 -0.146 0.000 0.685 19 A CB 2.578 21.546 19.000 -0.053 0.000 1.285 19 A HN 0.011 8.132 8.150 -0.048 0.000 0.405 20 V N -3.557 116.253 119.914 -0.173 0.000 2.919 20 V HA 0.591 nan 4.120 nan 0.000 0.316 20 V C -1.818 174.235 176.094 -0.068 0.000 1.077 20 V CA -3.451 58.775 62.300 -0.123 0.000 0.977 20 V CB 1.017 32.762 31.823 -0.130 0.000 1.039 20 V HN 0.558 9.078 8.190 -0.147 -0.418 0.441 21 P HA -0.086 nan 4.420 nan 0.000 0.218 21 P C -0.232 177.053 177.300 -0.025 0.000 1.152 21 P CA 1.830 64.912 63.100 -0.030 0.000 0.826 21 P CB 0.729 32.416 31.700 -0.022 0.000 0.790 22 N N -0.593 118.091 118.700 -0.026 0.000 2.242 22 N HA -0.163 nan 4.740 nan 0.000 0.198 22 N C 0.507 176.004 175.510 -0.021 0.000 1.042 22 N CA 0.032 53.070 53.050 -0.020 0.000 0.964 22 N CB -0.264 38.214 38.487 -0.016 0.000 1.156 22 N HN -0.185 8.145 8.380 -0.032 0.031 0.503 23 G N 0.547 109.333 108.800 -0.023 0.000 2.692 23 G HA2 -0.240 nan 3.960 nan 0.000 0.686 23 G HA3 -0.240 nan 3.960 nan 0.000 0.686 23 G C -1.121 173.773 174.900 -0.010 0.000 1.243 23 G CA -0.182 44.906 45.100 -0.020 0.000 0.782 23 G HN -0.124 8.151 8.290 -0.025 0.000 0.625 24 T N 2.283 116.833 114.554 -0.006 0.000 2.893 24 T HA 0.260 nan 4.350 nan 0.000 0.293 24 T C -1.093 173.607 174.700 -0.000 0.000 1.027 24 T CA -0.773 61.326 62.100 -0.002 0.000 0.988 24 T CB 2.699 71.568 68.868 0.002 0.000 1.043 24 T HN 0.214 8.451 8.240 -0.006 0.000 0.461 25 L N 4.385 125.608 121.223 -0.000 0.000 2.292 25 L HA 0.805 nan 4.340 nan 0.000 0.284 25 L C -1.072 175.798 176.870 0.000 0.000 1.065 25 L CA -0.555 54.285 54.840 -0.001 0.000 0.806 25 L CB 0.542 42.600 42.059 -0.002 0.000 1.175 25 L HN 0.093 8.323 8.230 -0.001 0.000 0.431 26 V N -3.729 116.185 119.914 0.001 0.000 3.126 26 V HA 0.721 nan 4.120 nan 0.000 0.314 26 V C -1.738 174.355 176.094 -0.002 0.000 1.138 26 V CA -3.555 58.746 62.300 0.001 0.000 1.034 26 V CB 3.023 34.848 31.823 0.004 0.000 1.075 26 V HN 0.716 8.906 8.190 0.000 0.000 0.442 27 K N 0.168 120.566 120.400 -0.003 0.000 2.095 27 K HA 0.771 nan 4.320 nan 0.000 0.252 27 K C -0.331 176.266 176.600 -0.004 0.000 0.977 27 K CA -0.470 55.813 56.287 -0.006 0.000 0.900 27 K CB 1.768 34.261 32.500 -0.011 0.000 1.060 27 K HN 0.329 8.578 8.250 -0.002 0.000 0.449 28 T N 1.323 115.874 114.554 -0.005 0.000 2.778 28 T HA 0.416 nan 4.350 nan 0.000 0.293 28 T C 0.059 174.756 174.700 -0.005 0.000 1.144 28 T CA -0.695 61.403 62.100 -0.004 0.000 1.010 28 T CB 1.900 70.766 68.868 -0.003 0.000 1.325 28 T HN 0.246 8.482 8.240 -0.007 0.000 0.515 29 I N 1.071 121.638 120.570 -0.004 0.000 2.163 29 I HA -0.102 nan 4.170 nan 0.000 0.240 29 I C 1.679 177.793 176.117 -0.005 0.000 1.081 29 I CA 2.718 64.015 61.300 -0.005 0.000 1.353 29 I CB -1.237 36.761 38.000 -0.003 0.000 1.054 29 I HN 0.509 8.717 8.210 -0.003 0.000 0.407 30 T N -5.293 109.258 114.554 -0.004 0.000 3.057 30 T HA 0.076 nan 4.350 nan 0.000 0.254 30 T C -0.553 174.145 174.700 -0.004 0.000 1.094 30 T CA 0.668 62.765 62.100 -0.004 0.000 1.088 30 T CB 0.158 69.024 68.868 -0.003 0.000 0.934 30 T HN -0.123 8.115 8.240 -0.004 0.000 0.497 31 D N -0.120 120.277 120.400 -0.004 0.000 2.581 31 D HA 0.218 nan 4.640 nan 0.000 0.232 31 D C -1.128 175.169 176.300 -0.005 0.000 1.143 31 D CA -0.991 53.007 54.000 -0.004 0.000 0.881 31 D CB 3.307 44.105 40.800 -0.003 0.000 1.500 31 D HN -0.536 7.831 8.370 -0.004 0.000 0.458 32 D N -1.701 118.695 120.400 -0.006 0.000 2.433 32 D HA -0.031 nan 4.640 nan 0.000 0.211 32 D C -0.661 175.635 176.300 -0.006 0.000 1.114 32 D CA 0.150 54.145 54.000 -0.007 0.000 0.837 32 D CB 1.171 41.966 40.800 -0.009 0.000 0.984 32 D HN 0.128 8.495 8.370 -0.005 0.000 0.505 33 Q N -0.925 118.872 119.800 -0.005 0.000 2.533 33 Q HA 0.153 nan 4.340 nan 0.000 0.251 33 Q C -1.726 174.272 176.000 -0.002 0.000 0.966 33 Q CA -0.732 55.069 55.803 -0.003 0.000 0.714 33 Q CB 1.972 30.708 28.738 -0.003 0.000 1.284 33 Q HN -0.505 7.763 8.270 -0.004 0.000 0.478 34 I N 3.257 123.827 120.570 -0.001 0.000 2.569 34 I HA 0.282 nan 4.170 nan 0.000 0.296 34 I C -2.541 173.576 176.117 0.001 0.000 1.028 34 I CA -2.022 59.278 61.300 -0.000 0.000 1.082 34 I CB 4.044 42.044 38.000 -0.001 0.000 1.264 34 I HN 0.631 8.840 8.210 -0.002 0.000 0.429 35 E N 6.860 127.061 120.200 0.001 0.000 2.200 35 E HA 0.652 nan 4.350 nan 0.000 0.283 35 E C -1.254 175.347 176.600 0.002 0.000 1.015 35 E CA -1.116 55.285 56.400 0.001 0.000 0.819 35 E CB 1.923 31.623 29.700 0.000 0.000 1.081 35 E HN 0.092 8.453 8.360 0.002 0.000 0.397 36 V N 0.850 120.765 119.914 0.002 0.000 3.103 36 V HA 0.786 nan 4.120 nan 0.000 0.318 36 V C 0.070 176.163 176.094 -0.001 0.000 1.114 36 V CA -3.062 59.242 62.300 0.005 0.000 1.020 36 V CB 2.332 34.161 31.823 0.011 0.000 1.085 36 V HN 0.695 8.885 8.190 0.001 0.000 0.446 37 T N 2.417 116.971 114.554 -0.000 0.000 2.759 37 T HA -0.281 nan 4.350 nan 0.000 0.269 37 T C -0.841 173.855 174.700 -0.007 0.000 1.042 37 T CA 4.838 66.922 62.100 -0.027 0.000 1.140 37 T CB 0.126 68.989 68.868 -0.009 0.000 0.864 37 T HN 0.506 8.757 8.240 0.018 0.000 0.455 38 N N -3.135 115.574 118.700 0.016 0.000 2.859 38 N HA 0.045 nan 4.740 nan 0.000 0.250 38 N C -2.519 173.003 175.510 0.019 0.000 1.341 38 N CA -0.305 52.756 53.050 0.018 0.000 0.881 38 N CB 2.793 41.298 38.487 0.031 0.000 1.516 38 N HN -0.521 7.851 8.380 0.021 0.021 0.503 39 A N -0.371 122.459 122.820 0.016 0.000 2.609 39 A HA 0.602 nan 4.320 nan 0.000 0.291 39 A C -2.256 175.339 177.584 0.017 0.000 1.096 39 A CA -0.313 51.734 52.037 0.017 0.000 0.684 39 A CB 3.242 22.250 19.000 0.014 0.000 1.282 39 A HN -0.040 8.119 8.150 0.015 0.000 0.412 40 T N -0.933 113.633 114.554 0.019 0.000 2.900 40 T HA 0.331 nan 4.350 nan 0.000 0.295 40 T C -2.703 172.011 174.700 0.024 0.000 1.044 40 T CA -1.262 60.850 62.100 0.019 0.000 0.995 40 T CB 2.219 71.097 68.868 0.017 0.000 1.072 40 T HN 0.643 8.786 8.240 0.021 0.109 0.473 41 E N 5.286 125.500 120.200 0.024 0.000 2.259 41 E HA 0.412 nan 4.350 nan 0.000 0.281 41 E C -0.862 175.764 176.600 0.044 0.000 1.027 41 E CA -0.662 55.756 56.400 0.031 0.000 0.838 41 E CB 0.584 30.299 29.700 0.025 0.000 1.066 41 E HN 0.240 8.612 8.360 0.020 0.000 0.401 42 L N 4.529 125.796 121.223 0.074 0.000 2.693 42 L HA 0.268 nan 4.340 nan 0.000 0.235 42 L C -1.224 175.736 176.870 0.151 0.000 1.127 42 L CA -0.040 54.867 54.840 0.113 0.000 0.914 42 L CB 1.104 43.284 42.059 0.201 0.000 1.193 42 L HN 0.727 9.001 8.230 0.073 0.000 0.502 43 V N -0.749 119.229 119.914 0.106 0.000 2.334 43 V HA 0.169 nan 4.120 nan 0.000 0.281 43 V C -1.361 174.765 176.094 0.054 0.000 1.016 43 V CA -1.965 60.391 62.300 0.094 0.000 0.832 43 V CB 0.006 31.855 31.823 0.043 0.000 0.999 43 V HN -0.697 7.780 8.190 0.073 -0.243 0.439 44 Q N 8.414 128.246 119.800 0.054 0.000 2.281 44 Q HA 0.021 nan 4.340 nan 0.000 0.267 44 Q C 0.014 176.038 176.000 0.040 0.000 1.053 44 Q CA -0.441 55.387 55.803 0.042 0.000 0.905 44 Q CB 0.307 29.071 28.738 0.043 0.000 1.195 44 Q HN 0.376 8.688 8.270 0.070 0.000 0.398 45 S N 5.250 120.970 115.700 0.033 0.000 2.650 45 S HA 0.149 nan 4.470 nan 0.000 0.240 45 S C -1.171 173.451 174.600 0.037 0.000 1.007 45 S CA -0.494 57.725 58.200 0.032 0.000 0.984 45 S CB 0.394 63.606 63.200 0.020 0.000 0.910 45 S HN 0.128 8.456 8.310 0.029 0.000 0.509 46 S N 0.085 115.808 115.700 0.038 0.000 2.540 46 S HA 0.215 nan 4.470 nan 0.000 0.275 46 S C -1.430 173.194 174.600 0.039 0.000 1.123 46 S CA -0.605 57.616 58.200 0.036 0.000 0.907 46 S CB 2.290 65.506 63.200 0.028 0.000 1.081 46 S HN -0.698 7.634 8.310 0.038 0.000 0.476 47 S N 2.917 118.640 115.700 0.039 0.000 2.638 47 S HA 0.436 nan 4.470 nan 0.000 0.298 47 S C 1.082 175.701 174.600 0.032 0.000 1.111 47 S CA -1.563 56.660 58.200 0.039 0.000 1.027 47 S CB 1.635 64.861 63.200 0.042 0.000 1.064 47 S HN -0.019 8.313 8.310 0.037 0.000 0.525 48 T N -0.025 114.548 114.554 0.031 0.000 2.985 48 T HA 0.077 nan 4.350 nan 0.000 0.266 48 T C 1.400 176.115 174.700 0.024 0.000 1.076 48 T CA 0.291 62.406 62.100 0.026 0.000 1.135 48 T CB 0.402 69.285 68.868 0.025 0.000 0.890 48 T HN 0.250 8.511 8.240 0.035 0.000 0.480 49 G N 2.242 111.057 108.800 0.026 0.000 2.176 49 G HA2 -0.372 nan 3.960 nan 0.000 0.232 49 G HA3 -0.372 nan 3.960 nan 0.000 0.232 49 G C -1.375 173.537 174.900 0.020 0.000 0.986 49 G CA -0.294 44.820 45.100 0.022 0.000 0.643 49 G HN -0.196 8.084 8.290 0.030 0.028 0.522 50 K N -0.625 119.789 120.400 0.023 0.000 2.422 50 K HA 0.358 nan 4.320 nan 0.000 0.251 50 K C -1.407 175.208 176.600 0.026 0.000 0.933 50 K CA -1.530 54.769 56.287 0.020 0.000 0.798 50 K CB 3.388 35.898 32.500 0.018 0.000 1.238 50 K HN -0.601 7.616 8.250 0.026 0.049 0.428 51 I N 3.452 124.035 120.570 0.022 0.000 2.322 51 I HA 0.064 nan 4.170 nan 0.000 0.292 51 I C -0.839 175.298 176.117 0.032 0.000 1.060 51 I CA -0.704 60.614 61.300 0.030 0.000 1.309 51 I CB 0.267 38.276 38.000 0.016 0.000 1.415 51 I HN 0.768 8.879 8.210 0.015 0.108 0.492 52 c N 9.084 127.710 118.600 0.044 0.000 2.629 52 c HA -0.053 nan 4.570 nan 0.000 0.410 52 c C 1.479 175.595 174.090 0.044 0.000 1.339 52 c CA 0.406 56.758 56.329 0.039 0.000 1.810 52 c CB -1.246 41.288 42.510 0.040 0.000 2.549 52 c HN 0.272 8.536 8.230 0.055 0.000 0.589 53 N N 6.824 125.541 118.700 0.028 0.000 2.466 53 N HA -0.264 nan 4.740 nan 0.000 0.211 53 N C -1.263 174.261 175.510 0.024 0.000 1.256 53 N CA -0.556 52.510 53.050 0.027 0.000 0.840 53 N CB -1.295 37.201 38.487 0.015 0.000 1.079 53 N HN 0.466 8.858 8.380 0.020 0.000 0.466 54 N N -1.685 117.026 118.700 0.017 0.000 2.431 54 N HA 0.253 nan 4.740 nan 0.000 0.275 54 N C -2.385 173.089 175.510 -0.060 0.000 1.091 54 N CA -1.256 51.782 53.050 -0.019 0.000 0.922 54 N CB 2.879 41.357 38.487 -0.015 0.000 1.666 54 N HN -0.528 7.769 8.380 0.032 0.102 0.484 55 P HA 0.046 nan 4.420 nan 0.000 0.245 55 P C -0.905 176.268 177.300 -0.211 0.000 1.206 55 P CA 0.821 63.799 63.100 -0.202 0.000 0.781 55 P CB 0.303 31.861 31.700 -0.237 0.000 0.994 56 H N -0.982 118.137 119.070 0.082 0.000 2.505 56 H HA 0.108 nan 4.556 nan 0.000 0.355 56 H C -0.751 174.610 175.328 0.055 0.000 1.179 56 H CA -0.567 55.541 56.048 0.099 0.000 1.343 56 H CB 1.249 31.110 29.762 0.165 0.000 1.501 56 H HN -0.109 8.006 8.280 -0.195 0.048 0.569 57 R N 2.369 122.973 120.500 0.174 0.000 2.308 57 R HA 0.064 nan 4.340 nan 0.000 0.325 57 R C -0.779 175.582 176.300 0.102 0.000 1.161 57 R CA -0.617 55.550 56.100 0.110 0.000 1.022 57 R CB -0.520 29.840 30.300 0.100 0.000 1.091 57 R HN 0.006 8.740 8.270 0.208 -0.339 0.497 58 I N 6.227 126.834 120.570 0.062 0.000 2.416 58 I HA 0.069 nan 4.170 nan 0.000 0.288 58 I C -1.047 175.065 176.117 -0.009 0.000 1.051 58 I CA 0.085 61.392 61.300 0.011 0.000 1.375 58 I CB 0.756 38.753 38.000 -0.006 0.000 1.407 58 I HN -0.023 8.223 8.210 0.059 0.000 0.516 59 L N 10.066 131.247 121.223 -0.069 0.000 2.295 59 L HA 0.322 nan 4.340 nan 0.000 0.281 59 L C -2.160 174.481 176.870 -0.382 0.000 1.018 59 L CA -1.514 53.233 54.840 -0.156 0.000 0.841 59 L CB 2.347 44.326 42.059 -0.134 0.000 1.218 59 L HN 0.715 8.895 8.230 -0.083 0.000 0.424 60 D N 6.711 126.977 120.400 -0.223 0.000 2.383 60 D HA 0.104 nan 4.640 nan 0.000 0.252 60 D C 0.587 176.724 176.300 -0.272 0.000 1.166 60 D CA 0.031 53.894 54.000 -0.229 0.000 0.879 60 D CB 1.135 41.880 40.800 -0.093 0.000 1.164 60 D HN 0.309 8.609 8.370 -0.117 0.000 0.462 61 G N 3.882 112.407 108.800 -0.459 0.000 2.744 61 G HA2 -0.065 nan 3.960 nan 0.000 0.211 61 G HA3 -0.065 nan 3.960 nan 0.000 0.211 61 G C 0.292 175.171 174.900 -0.034 0.000 1.143 61 G CA -0.022 44.779 45.100 -0.498 0.000 0.788 61 G HN 0.275 8.306 8.290 -0.432 0.000 0.534 62 I N -0.407 120.181 120.570 0.030 0.000 4.907 62 I HA -0.682 nan 4.170 nan 0.000 0.038 62 I C -1.254 174.916 176.117 0.088 0.000 0.635 62 I CA 2.100 63.453 61.300 0.087 0.000 0.208 62 I CB -2.084 36.005 38.000 0.148 0.000 0.321 62 I HN 0.098 8.559 8.210 -0.037 -0.273 0.150 63 D N 1.011 121.490 120.400 0.131 0.000 2.525 63 D HA 0.093 nan 4.640 nan 0.000 0.229 63 D C -0.647 175.651 176.300 -0.003 0.000 1.202 63 D CA -1.170 52.898 54.000 0.113 0.000 0.828 63 D CB -0.732 40.216 40.800 0.246 0.000 1.008 63 D HN -0.060 8.414 8.370 0.173 0.000 0.493 64 c N -0.355 118.206 118.600 -0.066 0.000 2.382 64 c HA 0.458 nan 4.570 nan 0.000 0.327 64 c C -0.450 173.544 174.090 -0.160 0.000 1.250 64 c CA -0.617 55.583 56.329 -0.215 0.000 1.707 64 c CB 1.178 43.497 42.510 -0.318 0.000 2.272 64 c HN -0.128 7.901 8.230 -0.020 0.188 0.506 65 T N 2.642 117.108 114.554 -0.147 0.000 2.882 65 T HA 0.324 nan 4.350 nan 0.000 0.287 65 T C 0.902 175.387 174.700 -0.359 0.000 1.014 65 T CA -1.367 60.641 62.100 -0.152 0.000 1.049 65 T CB 2.180 71.011 68.868 -0.062 0.000 1.001 65 T HN 0.282 8.436 8.240 -0.143 0.000 0.525 66 L N 4.356 125.162 121.223 -0.694 0.000 2.012 66 L HA -0.218 nan 4.340 nan 0.000 0.210 66 L C 1.214 177.697 176.870 -0.646 0.000 1.073 66 L CA 3.388 57.570 54.840 -1.097 0.000 0.748 66 L CB -0.028 41.192 42.059 -1.398 0.000 0.891 66 L HN 0.030 8.149 8.230 -0.616 -0.259 0.431 67 I N -2.136 118.140 120.570 -0.490 0.000 2.208 67 I HA -0.541 nan 4.170 nan 0.000 0.245 67 I C 1.868 177.789 176.117 -0.327 0.000 1.097 67 I CA 3.289 64.336 61.300 -0.421 0.000 1.363 67 I CB -1.668 36.091 38.000 -0.400 0.000 1.051 67 I HN -0.603 7.327 8.210 -0.468 0.000 0.413 68 D N -0.555 119.717 120.400 -0.214 0.000 2.178 68 D HA -0.238 nan 4.640 nan 0.000 0.202 68 D C 2.040 178.230 176.300 -0.184 0.000 0.974 68 D CA 3.531 57.433 54.000 -0.163 0.000 0.841 68 D CB -0.582 40.169 40.800 -0.082 0.000 0.953 68 D HN -0.070 8.203 8.370 -0.161 0.000 0.478 69 A N -0.167 122.505 122.820 -0.247 0.000 1.933 69 A HA -0.202 nan 4.320 nan 0.000 0.218 69 A C 1.450 178.965 177.584 -0.116 0.000 1.175 69 A CA 2.862 54.801 52.037 -0.163 0.000 0.628 69 A CB -0.443 18.374 19.000 -0.305 0.000 0.814 69 A HN -0.272 7.605 8.150 -0.324 0.077 0.444 70 L N -1.639 119.437 121.223 -0.245 0.000 1.961 70 L HA -0.256 nan 4.340 nan 0.000 0.210 70 L C 1.474 178.249 176.870 -0.159 0.000 1.072 70 L CA 2.917 57.592 54.840 -0.275 0.000 0.749 70 L CB 0.026 41.798 42.059 -0.478 0.000 0.889 70 L HN -0.309 7.638 8.230 -0.338 0.081 0.432 71 L N -5.214 115.847 121.223 -0.269 0.000 2.079 71 L HA -0.329 nan 4.340 nan 0.000 0.210 71 L C 0.950 177.783 176.870 -0.062 0.000 1.081 71 L CA 2.041 56.698 54.840 -0.304 0.000 0.752 71 L CB 0.315 41.922 42.059 -0.754 0.000 0.896 71 L HN -0.029 7.991 8.230 -0.351 0.000 0.433 72 G N -5.790 103.016 108.800 0.011 0.000 2.288 72 G HA2 -0.430 nan 3.960 nan 0.000 0.205 72 G HA3 -0.430 nan 3.960 nan 0.000 0.205 72 G C -1.092 173.893 174.900 0.142 0.000 1.071 72 G CA -0.775 44.371 45.100 0.077 0.000 0.788 72 G HN -0.204 8.030 8.290 -0.053 0.024 0.491 73 D N 2.043 122.537 120.400 0.157 0.000 2.533 73 D HA 0.015 nan 4.640 nan 0.000 0.236 73 D C -0.261 176.064 176.300 0.041 0.000 1.137 73 D CA -0.764 53.294 54.000 0.097 0.000 0.867 73 D CB 0.813 41.670 40.800 0.096 0.000 1.170 73 D HN -0.573 7.861 8.370 0.107 0.000 0.474 74 P HA -0.285 nan 4.420 nan 0.000 0.216 74 P C 1.201 178.564 177.300 0.104 0.000 1.157 74 P CA 2.593 65.735 63.100 0.069 0.000 0.880 74 P CB -0.001 31.741 31.700 0.071 0.000 0.791 75 H N -4.263 114.831 119.070 0.041 0.000 2.561 75 H HA -0.046 nan 4.556 nan 0.000 0.278 75 H C 0.740 176.103 175.328 0.058 0.000 1.014 75 H CA 2.380 58.457 56.048 0.048 0.000 1.211 75 H CB -0.938 28.854 29.762 0.050 0.000 1.365 75 H HN -0.084 8.634 8.280 0.284 -0.268 0.594 76 c N 0.077 118.567 118.600 -0.184 0.000 2.884 76 c HA 0.287 nan 4.570 nan 0.000 0.287 76 c C 0.454 174.606 174.090 0.104 0.000 1.310 76 c CA -0.949 55.357 56.329 -0.038 0.000 1.725 76 c CB -0.652 41.791 42.510 -0.112 0.000 2.060 76 c HN -0.016 7.954 8.230 -0.118 0.189 0.618 77 D N 2.148 122.570 120.400 0.038 0.000 2.309 77 D HA -0.180 nan 4.640 nan 0.000 0.212 77 D C 1.691 177.986 176.300 -0.009 0.000 0.968 77 D CA 3.572 57.594 54.000 0.037 0.000 0.882 77 D CB -0.361 40.457 40.800 0.030 0.000 0.918 77 D HN 0.155 8.376 8.370 0.028 0.167 0.503 78 V N -1.446 118.401 119.914 -0.112 0.000 2.469 78 V HA -0.300 nan 4.120 nan 0.000 0.251 78 V C 1.709 177.589 176.094 -0.356 0.000 1.064 78 V CA 2.668 64.792 62.300 -0.294 0.000 1.066 78 V CB -0.692 30.803 31.823 -0.547 0.000 0.667 78 V HN -0.299 7.785 8.190 -0.090 0.052 0.461 79 F N -3.321 116.635 119.950 0.010 0.000 2.804 79 F HA 0.066 nan 4.527 nan 0.000 0.303 79 F C -0.079 175.774 175.800 0.088 0.000 1.154 79 F CA 0.208 58.238 58.000 0.049 0.000 1.401 79 F CB -0.797 38.235 39.000 0.053 0.000 1.106 79 F HN -0.335 7.848 8.300 0.051 0.148 0.568 80 Q N -0.173 119.724 119.800 0.161 0.000 2.337 80 Q HA -0.275 nan 4.340 nan 0.000 0.270 80 Q C 0.131 176.230 176.000 0.165 0.000 1.002 80 Q CA 1.429 57.328 55.803 0.160 0.000 0.888 80 Q CB 0.055 28.854 28.738 0.101 0.000 1.222 80 Q HN -0.642 7.593 8.270 0.077 0.081 0.400 81 N N -0.897 117.924 118.700 0.203 0.000 2.708 81 N HA -0.458 nan 4.740 nan 0.000 0.251 81 N C -1.138 174.477 175.510 0.176 0.000 1.123 81 N CA 1.340 54.494 53.050 0.174 0.000 0.739 81 N CB -0.966 37.587 38.487 0.109 0.000 1.113 81 N HN 0.645 9.171 8.380 0.244 0.000 0.561 82 E N -1.527 118.830 120.200 0.261 0.000 2.345 82 E HA 0.142 nan 4.350 nan 0.000 0.259 82 E C -0.954 175.839 176.600 0.322 0.000 1.117 82 E CA -0.853 55.724 56.400 0.296 0.000 0.913 82 E CB 2.078 32.017 29.700 0.399 0.000 1.057 82 E HN -0.539 7.976 8.360 0.313 0.032 0.432 83 T N -3.839 110.883 114.554 0.281 0.000 2.883 83 T HA 0.897 nan 4.350 nan 0.000 0.296 83 T C -1.428 173.428 174.700 0.260 0.000 1.117 83 T CA -1.772 60.377 62.100 0.083 0.000 1.006 83 T CB 2.159 70.991 68.868 -0.060 0.000 1.191 83 T HN -0.151 8.258 8.240 0.282 0.000 0.508 84 W N -2.231 119.108 121.300 0.065 0.000 3.248 84 W HA 0.412 nan 4.660 nan 0.000 0.311 84 W C -2.238 174.297 176.519 0.027 0.000 1.258 84 W CA -0.523 56.848 57.345 0.044 0.000 1.191 84 W CB 1.559 31.062 29.460 0.072 0.000 1.389 84 W HN -0.068 7.716 8.180 -0.661 0.000 0.561 85 D N 0.052 120.545 120.400 0.155 0.000 2.277 85 D HA 0.205 nan 4.640 nan 0.000 0.209 85 D C -1.214 175.103 176.300 0.029 0.000 0.970 85 D CA 2.048 56.104 54.000 0.094 0.000 0.874 85 D CB 1.841 42.733 40.800 0.153 0.000 0.982 85 D HN 0.496 8.866 8.370 0.184 0.110 0.504 86 L N -2.816 118.446 121.223 0.064 0.000 2.476 86 L HA 0.383 nan 4.340 nan 0.000 0.269 86 L C -2.865 174.026 176.870 0.035 0.000 0.965 86 L CA 0.023 54.795 54.840 -0.114 0.000 0.845 86 L CB 3.208 44.981 42.059 -0.477 0.000 1.259 86 L HN -0.454 7.861 8.230 0.141 0.000 0.403 87 F N 8.841 128.635 119.950 -0.260 0.000 2.404 87 F HA 0.436 nan 4.527 nan 0.000 0.358 87 F C -1.910 173.697 175.800 -0.323 0.000 1.120 87 F CA -1.720 55.972 58.000 -0.514 0.000 1.144 87 F CB 1.497 39.852 39.000 -1.075 0.000 1.133 87 F HN 0.257 8.593 8.300 0.060 0.000 0.495 88 V N 9.266 129.023 119.914 -0.261 0.000 2.461 88 V HA 0.171 nan 4.120 nan 0.000 0.275 88 V C -1.704 174.344 176.094 -0.077 0.000 1.047 88 V CA -0.522 61.705 62.300 -0.122 0.000 0.955 88 V CB 0.028 31.772 31.823 -0.131 0.000 0.988 88 V HN 0.557 8.456 8.190 -0.484 0.000 0.471 89 E N 7.611 127.832 120.200 0.034 0.000 2.151 89 E HA 0.390 nan 4.350 nan 0.000 0.275 89 E C -1.456 175.150 176.600 0.009 0.000 0.936 89 E CA -1.139 55.297 56.400 0.061 0.000 0.777 89 E CB 2.949 32.679 29.700 0.051 0.000 1.108 89 E HN 0.713 9.086 8.360 0.021 0.000 0.401 90 R N 3.878 124.382 120.500 0.008 0.000 2.598 90 R HA 0.386 nan 4.340 nan 0.000 0.279 90 R C 1.632 177.947 176.300 0.026 0.000 0.984 90 R CA -2.820 53.288 56.100 0.013 0.000 0.999 90 R CB 1.183 31.494 30.300 0.020 0.000 1.114 90 R HN 0.614 8.891 8.270 0.012 0.000 0.493 91 S N 3.592 119.307 115.700 0.025 0.000 2.474 91 S HA -0.151 nan 4.470 nan 0.000 0.235 91 S C 0.923 175.553 174.600 0.049 0.000 0.997 91 S CA 2.680 60.897 58.200 0.027 0.000 0.949 91 S CB -0.143 63.068 63.200 0.018 0.000 0.766 91 S HN 0.602 9.263 8.310 0.020 -0.339 0.517 92 K N -0.845 119.595 120.400 0.067 0.000 2.459 92 K HA 0.052 nan 4.320 nan 0.000 0.193 92 K C -0.115 176.596 176.600 0.184 0.000 1.030 92 K CA -1.057 55.295 56.287 0.109 0.000 1.026 92 K CB -0.319 32.244 32.500 0.106 0.000 0.809 92 K HN -0.107 8.123 8.250 0.056 0.054 0.504 93 A N 0.324 123.224 122.820 0.133 0.000 2.483 93 A HA 0.004 nan 4.320 nan 0.000 0.238 93 A C -1.261 176.433 177.584 0.184 0.000 1.070 93 A CA 0.803 52.912 52.037 0.120 0.000 0.770 93 A CB 0.578 19.601 19.000 0.037 0.000 1.008 93 A HN -0.614 7.508 8.150 0.088 0.080 0.497 94 F N 0.356 120.385 119.950 0.132 0.000 2.643 94 F HA 0.383 nan 4.527 nan 0.000 0.314 94 F C -2.434 173.481 175.800 0.193 0.000 1.096 94 F CA -1.924 56.130 58.000 0.090 0.000 0.953 94 F CB 2.232 41.233 39.000 0.003 0.000 1.345 94 F HN -0.021 8.093 8.300 -0.311 0.000 0.468 95 S N -1.335 114.511 115.700 0.243 0.000 2.593 95 S HA 0.236 nan 4.470 nan 0.000 0.297 95 S C -1.737 173.051 174.600 0.313 0.000 1.112 95 S CA -0.569 57.778 58.200 0.244 0.000 1.043 95 S CB 1.803 65.153 63.200 0.249 0.000 1.054 95 S HN -0.205 8.273 8.310 0.280 0.000 0.516 96 N N 2.081 120.944 118.700 0.271 0.000 2.635 96 N HA 0.091 nan 4.740 nan 0.000 0.252 96 N C -2.717 172.869 175.510 0.127 0.000 1.589 96 N CA 0.500 53.682 53.050 0.220 0.000 0.828 96 N CB 0.970 39.626 38.487 0.281 0.000 1.403 96 N HN 0.237 9.106 8.380 0.281 -0.320 0.518 97 c N -2.432 116.218 118.600 0.083 0.000 3.251 97 c HA 0.220 nan 4.570 nan 0.000 0.376 97 c C -1.936 172.148 174.090 -0.010 0.000 1.791 97 c CA -1.804 54.484 56.329 -0.067 0.000 1.163 97 c CB 2.950 45.274 42.510 -0.310 0.000 2.128 97 c HN -0.517 7.798 8.230 0.142 0.000 0.429 98 Y N 2.523 122.682 120.300 -0.235 0.000 2.805 98 Y HA -0.036 nan 4.550 nan 0.000 0.331 98 Y C -1.624 174.377 175.900 0.169 0.000 1.241 98 Y CA -0.902 57.176 58.100 -0.037 0.000 1.546 98 Y CB -0.043 38.350 38.460 -0.111 0.000 1.248 98 Y HN 0.076 8.129 8.280 -0.379 0.000 0.559 99 P HA -0.051 nan 4.420 nan 0.000 0.260 99 P C -2.457 175.077 177.300 0.391 0.000 1.185 99 P CA 0.399 63.637 63.100 0.230 0.000 0.763 99 P CB 0.012 31.737 31.700 0.042 0.000 0.776 100 Y N 0.564 120.962 120.300 0.163 0.000 2.665 100 Y HA 0.792 nan 4.550 nan 0.000 0.336 100 Y C -2.397 173.522 175.900 0.032 0.000 1.085 100 Y CA -3.077 55.078 58.100 0.091 0.000 1.096 100 Y CB 3.439 41.897 38.460 -0.004 0.000 1.301 100 Y HN -0.267 8.014 8.280 0.002 0.000 0.493 101 D N -3.077 117.363 120.400 0.067 0.000 2.661 101 D HA 0.103 nan 4.640 nan 0.000 0.228 101 D C -2.264 174.072 176.300 0.060 0.000 1.210 101 D CA -1.258 52.706 54.000 -0.060 0.000 0.826 101 D CB 3.621 44.381 40.800 -0.068 0.000 1.542 101 D HN 0.067 8.546 8.370 0.182 0.000 0.447 102 V N 0.338 120.300 119.914 0.081 0.000 2.350 102 V HA 0.356 nan 4.120 nan 0.000 0.285 102 V C -0.575 175.505 176.094 -0.024 0.000 1.014 102 V CA -3.013 59.299 62.300 0.019 0.000 0.831 102 V CB 1.053 32.950 31.823 0.123 0.000 1.000 102 V HN 0.349 8.581 8.190 0.070 0.000 0.433 103 P HA -0.215 nan 4.420 nan 0.000 0.216 103 P C -0.335 176.963 177.300 -0.002 0.000 1.167 103 P CA 2.464 65.511 63.100 -0.089 0.000 0.914 103 P CB 0.380 31.985 31.700 -0.160 0.000 0.793 104 D N -4.130 116.290 120.400 0.033 0.000 2.930 104 D HA 0.148 nan 4.640 nan 0.000 0.304 104 D C 0.082 176.447 176.300 0.108 0.000 1.298 104 D CA -2.368 51.687 54.000 0.092 0.000 0.949 104 D CB -0.780 40.101 40.800 0.135 0.000 1.013 104 D HN -0.231 8.142 8.370 0.006 0.000 0.510 105 Y N 4.647 124.924 120.300 -0.039 0.000 2.096 105 Y HA -0.644 nan 4.550 nan 0.000 0.278 105 Y C 0.130 175.983 175.900 -0.078 0.000 1.192 105 Y CA 4.312 62.373 58.100 -0.066 0.000 1.143 105 Y CB 0.131 38.547 38.460 -0.074 0.000 0.963 105 Y HN -0.404 7.928 8.280 0.188 0.061 0.505 106 A N -3.764 119.165 122.820 0.183 0.000 1.940 106 A HA -0.404 nan 4.320 nan 0.000 0.219 106 A C 2.344 179.906 177.584 -0.037 0.000 1.176 106 A CA 3.062 55.144 52.037 0.075 0.000 0.631 106 A CB -1.348 17.696 19.000 0.074 0.000 0.814 106 A HN 0.467 8.725 8.150 0.205 0.015 0.446 107 S N -0.238 115.452 115.700 -0.015 0.000 2.387 107 S HA -0.250 nan 4.470 nan 0.000 0.226 107 S C 1.815 176.275 174.600 -0.234 0.000 1.026 107 S CA 3.256 61.424 58.200 -0.054 0.000 0.972 107 S CB 0.023 63.274 63.200 0.086 0.000 0.814 107 S HN -0.675 7.919 8.310 0.042 -0.259 0.477 108 L N 2.034 123.070 121.223 -0.311 0.000 2.027 108 L HA -0.265 nan 4.340 nan 0.000 0.206 108 L C 0.691 177.259 176.870 -0.504 0.000 1.074 108 L CA 2.802 57.308 54.840 -0.557 0.000 0.745 108 L CB -0.363 41.400 42.059 -0.495 0.000 0.898 108 L HN -0.427 7.612 8.230 -0.186 0.078 0.433 109 R N -1.432 118.776 120.500 -0.488 0.000 2.105 109 R HA -0.477 nan 4.340 nan 0.000 0.239 109 R C 2.164 178.284 176.300 -0.301 0.000 1.135 109 R CA 3.738 59.572 56.100 -0.443 0.000 0.967 109 R CB -0.381 29.677 30.300 -0.403 0.000 0.861 109 R HN 0.315 8.282 8.270 -0.505 0.000 0.442 110 S N -0.473 115.088 115.700 -0.232 0.000 2.348 110 S HA -0.260 nan 4.470 nan 0.000 0.221 110 S C 1.900 176.403 174.600 -0.161 0.000 1.033 110 S CA 3.222 61.329 58.200 -0.154 0.000 1.010 110 S CB -0.172 62.963 63.200 -0.108 0.000 0.891 110 S HN -0.577 7.492 8.310 -0.233 0.102 0.442 111 L N 0.890 121.967 121.223 -0.244 0.000 2.046 111 L HA -0.311 nan 4.340 nan 0.000 0.208 111 L C 1.911 178.645 176.870 -0.226 0.000 1.077 111 L CA 3.050 57.730 54.840 -0.268 0.000 0.747 111 L CB 0.077 41.855 42.059 -0.469 0.000 0.896 111 L HN -0.191 7.862 8.230 -0.295 0.000 0.432 112 V N -1.434 118.323 119.914 -0.262 0.000 2.323 112 V HA -0.416 nan 4.120 nan 0.000 0.244 112 V C 1.597 177.715 176.094 0.039 0.000 1.041 112 V CA 4.154 66.351 62.300 -0.171 0.000 1.025 112 V CB -1.005 30.643 31.823 -0.291 0.000 0.656 112 V HN -0.026 7.958 8.190 -0.344 0.000 0.451 113 A N -1.341 121.479 122.820 -0.001 0.000 1.978 113 A HA -0.310 nan 4.320 nan 0.000 0.220 113 A C 2.012 179.745 177.584 0.249 0.000 1.170 113 A CA 3.495 55.636 52.037 0.174 0.000 0.636 113 A CB -0.569 18.426 19.000 -0.008 0.000 0.810 113 A HN 0.166 8.234 8.150 -0.137 0.000 0.448 114 S N -4.063 111.679 115.700 0.070 0.000 2.524 114 S HA -0.055 nan 4.470 nan 0.000 0.216 114 S C 1.470 176.046 174.600 -0.039 0.000 0.987 114 S CA 2.024 60.246 58.200 0.036 0.000 0.909 114 S CB -0.109 63.098 63.200 0.013 0.000 0.781 114 S HN 0.067 8.378 8.310 0.002 0.000 0.521 115 S N 1.643 117.302 115.700 -0.067 0.000 2.356 115 S HA -0.174 nan 4.470 nan 0.000 0.223 115 S C 1.507 175.948 174.600 -0.265 0.000 1.032 115 S CA 1.995 60.121 58.200 -0.124 0.000 1.005 115 S CB -0.044 63.093 63.200 -0.105 0.000 0.867 115 S HN -0.891 7.297 8.310 -0.045 0.095 0.449 116 G N -1.005 107.519 108.800 -0.460 0.000 2.157 116 G HA2 -0.385 nan 3.960 nan 0.000 0.248 116 G HA3 -0.385 nan 3.960 nan 0.000 0.248 116 G C -2.494 171.559 174.900 -1.412 0.000 0.979 116 G CA 0.574 44.954 45.100 -1.200 0.000 0.650 116 G HN -0.063 8.101 8.290 -0.209 0.000 0.529 117 T N -1.513 112.578 114.554 -0.772 0.000 2.933 117 T HA 0.519 nan 4.350 nan 0.000 0.305 117 T C -0.717 173.988 174.700 0.008 0.000 1.092 117 T CA -1.068 60.805 62.100 -0.379 0.000 1.008 117 T CB 1.620 70.375 68.868 -0.189 0.000 1.102 117 T HN -0.630 7.280 8.240 -0.475 0.044 0.469 118 L N 5.481 126.845 121.223 0.236 0.000 2.700 118 L HA 0.344 nan 4.340 nan 0.000 0.234 118 L C -0.076 177.056 176.870 0.437 0.000 1.156 118 L CA -0.626 54.456 54.840 0.403 0.000 0.946 118 L CB 0.777 43.093 42.059 0.428 0.000 1.216 118 L HN 0.575 8.936 8.230 0.219 0.000 0.493 119 E N 0.782 121.128 120.200 0.244 0.000 2.729 119 E HA -0.341 nan 4.350 nan 0.000 0.246 119 E C -1.699 174.971 176.600 0.117 0.000 0.984 119 E CA 1.412 57.892 56.400 0.134 0.000 0.951 119 E CB -0.190 29.522 29.700 0.020 0.000 0.914 119 E HN -0.608 7.777 8.360 0.161 0.072 0.509 120 F N 6.922 126.776 119.950 -0.160 0.000 2.482 120 F HA 0.538 nan 4.527 nan 0.000 0.331 120 F C -1.456 174.111 175.800 -0.389 0.000 1.115 120 F CA -1.369 56.379 58.000 -0.421 0.000 0.955 120 F CB 2.415 41.131 39.000 -0.474 0.000 1.136 120 F HN -0.186 8.486 8.300 0.127 -0.296 0.452 121 I N 8.104 127.907 120.570 -1.278 0.000 2.354 121 I HA 0.233 nan 4.170 nan 0.000 0.292 121 I C -1.013 174.423 176.117 -1.134 0.000 0.989 121 I CA -2.245 58.435 61.300 -1.032 0.000 1.188 121 I CB 1.539 38.830 38.000 -1.182 0.000 1.342 121 I HN 0.974 8.212 8.210 -1.620 0.000 0.457 122 T N 8.390 122.604 114.554 -0.567 0.000 2.817 122 T HA 0.148 nan 4.350 nan 0.000 0.293 122 T C -0.978 173.651 174.700 -0.118 0.000 0.964 122 T CA -0.371 61.562 62.100 -0.277 0.000 1.085 122 T CB 0.395 69.255 68.868 -0.014 0.000 0.921 122 T HN 0.230 8.253 8.240 -0.362 0.000 0.502 123 E N 5.710 125.927 120.200 0.027 0.000 2.221 123 E HA 0.286 nan 4.350 nan 0.000 0.268 123 E C 0.103 176.699 176.600 -0.006 0.000 0.933 123 E CA -1.402 54.992 56.400 -0.009 0.000 0.809 123 E CB 2.696 32.364 29.700 -0.053 0.000 1.190 123 E HN 0.382 8.717 8.360 0.150 0.115 0.406 124 G N 2.315 111.042 108.800 -0.123 0.000 3.213 124 G HA2 0.113 nan 3.960 nan 0.000 0.263 124 G HA3 0.113 nan 3.960 nan 0.000 0.263 124 G C -0.863 173.924 174.900 -0.189 0.000 0.829 124 G CA -0.484 44.563 45.100 -0.089 0.000 1.983 124 G HN 0.530 8.720 8.290 -0.167 0.000 0.616 125 F N 2.152 122.053 119.950 -0.082 0.000 2.529 125 F HA -0.130 nan 4.527 nan 0.000 0.365 125 F C 0.041 175.511 175.800 -0.549 0.000 1.102 125 F CA 0.919 58.712 58.000 -0.345 0.000 1.271 125 F CB 0.939 39.763 39.000 -0.293 0.000 1.120 125 F HN -0.625 7.777 8.300 0.251 0.049 0.579 126 T N 6.352 120.606 114.554 -0.500 0.000 2.821 126 T HA 0.166 nan 4.350 nan 0.000 0.307 126 T C -0.721 173.661 174.700 -0.529 0.000 1.034 126 T CA -0.471 61.389 62.100 -0.401 0.000 0.953 126 T CB -0.068 68.673 68.868 -0.213 0.000 0.968 126 T HN 0.141 8.091 8.240 -0.483 0.000 0.462 127 W N 6.777 128.115 121.300 0.063 0.000 2.360 127 W HA 0.079 nan 4.660 nan 0.000 0.344 127 W C -0.276 176.232 176.519 -0.017 0.000 1.025 127 W CA -1.471 55.885 57.345 0.018 0.000 1.480 127 W CB -0.105 29.356 29.460 0.003 0.000 1.350 127 W HN 0.166 8.242 8.180 -0.173 0.000 0.382 128 T N -0.596 114.013 114.554 0.091 0.000 2.743 128 T HA 0.260 nan 4.350 nan 0.000 0.293 128 T C 0.636 175.350 174.700 0.023 0.000 0.945 128 T CA -0.676 61.449 62.100 0.042 0.000 1.030 128 T CB -0.168 68.704 68.868 0.007 0.000 0.912 128 T HN 0.171 8.449 8.240 0.063 0.000 0.483 129 G N 4.534 113.333 108.800 -0.002 0.000 2.168 129 G HA2 -0.293 nan 3.960 nan 0.000 0.197 129 G HA3 -0.293 nan 3.960 nan 0.000 0.197 129 G C -2.265 172.569 174.900 -0.109 0.000 0.997 129 G CA 0.051 45.128 45.100 -0.038 0.000 0.658 129 G HN 0.545 8.840 8.290 0.008 0.000 0.513 130 V N -6.143 113.695 119.914 -0.126 0.000 3.141 130 V HA 0.752 nan 4.120 nan 0.000 0.312 130 V C -1.018 174.999 176.094 -0.128 0.000 1.157 130 V CA -3.200 58.959 62.300 -0.236 0.000 1.041 130 V CB 2.294 33.860 31.823 -0.429 0.000 1.071 130 V HN -0.765 7.395 8.190 -0.050 0.000 0.441 131 T N 4.229 118.696 114.554 -0.145 0.000 2.733 131 T HA 0.357 nan 4.350 nan 0.000 0.294 131 T C -0.595 174.032 174.700 -0.121 0.000 0.956 131 T CA -0.247 61.784 62.100 -0.115 0.000 0.987 131 T CB 0.182 68.967 68.868 -0.139 0.000 0.920 131 T HN 0.431 8.449 8.240 -0.181 0.114 0.470 132 Q N 5.818 125.581 119.800 -0.062 0.000 2.316 132 Q HA 0.081 nan 4.340 nan 0.000 0.215 132 Q C 0.214 176.166 176.000 -0.080 0.000 1.020 132 Q CA 0.658 56.431 55.803 -0.050 0.000 0.970 132 Q CB 0.936 29.703 28.738 0.049 0.000 1.187 132 Q HN 0.408 8.662 8.270 -0.027 0.000 0.546 133 N N -4.093 114.573 118.700 -0.056 0.000 2.725 133 N HA -0.393 nan 4.740 nan 0.000 0.249 133 N C -0.310 175.123 175.510 -0.130 0.000 1.103 133 N CA 0.575 53.599 53.050 -0.044 0.000 0.707 133 N CB -1.680 36.807 38.487 -0.000 0.000 1.043 133 N HN 0.233 8.929 8.380 -0.038 -0.338 0.553 134 G N -1.330 107.304 108.800 -0.276 0.000 2.559 134 G HA2 -0.150 nan 3.960 nan 0.000 0.235 134 G HA3 -0.150 nan 3.960 nan 0.000 0.235 134 G C -0.834 173.905 174.900 -0.268 0.000 1.266 134 G CA 0.199 44.995 45.100 -0.508 0.000 0.847 134 G HN -0.258 7.850 8.290 -0.264 0.023 0.583 135 G N -1.250 107.452 108.800 -0.163 0.000 2.727 135 G HA2 0.511 nan 3.960 nan 0.000 0.289 135 G HA3 0.511 nan 3.960 nan 0.000 0.289 135 G C -2.530 172.547 174.900 0.295 0.000 1.418 135 G CA -0.586 44.614 45.100 0.166 0.000 0.818 135 G HN -0.354 7.733 8.290 -0.338 0.000 0.486 136 S N -3.439 112.493 115.700 0.386 0.000 2.607 136 S HA 0.345 nan 4.470 nan 0.000 0.273 136 S C -0.780 173.929 174.600 0.181 0.000 1.148 136 S CA -1.914 56.500 58.200 0.356 0.000 0.833 136 S CB 1.787 65.352 63.200 0.609 0.000 1.130 136 S HN 0.293 8.782 8.310 0.359 0.036 0.470 137 N N 1.891 120.653 118.700 0.103 0.000 2.463 137 N HA -0.040 nan 4.740 nan 0.000 0.181 137 N C 0.230 175.743 175.510 0.004 0.000 1.078 137 N CA 1.247 54.324 53.050 0.044 0.000 0.902 137 N CB -0.330 38.170 38.487 0.021 0.000 0.970 137 N HN 0.498 8.943 8.380 0.107 0.000 0.451 138 A N -2.468 120.335 122.820 -0.029 0.000 2.169 138 A HA 0.034 nan 4.320 nan 0.000 0.212 138 A C -0.557 177.005 177.584 -0.036 0.000 1.153 138 A CA 0.690 52.674 52.037 -0.089 0.000 0.756 138 A CB 0.290 19.151 19.000 -0.233 0.000 0.813 138 A HN -0.441 7.666 8.150 -0.005 0.040 0.471 139 c N -1.056 117.555 118.600 0.017 0.000 3.169 139 c HA 0.283 nan 4.570 nan 0.000 0.232 139 c C -1.473 172.638 174.090 0.035 0.000 1.316 139 c CA -1.928 54.396 56.329 -0.009 0.000 1.545 139 c CB -0.976 41.493 42.510 -0.068 0.000 1.785 139 c HN -0.596 7.506 8.230 0.067 0.168 0.454 140 K N 3.354 123.776 120.400 0.035 0.000 2.416 140 K HA -0.152 nan 4.320 nan 0.000 0.283 140 K C -1.075 175.555 176.600 0.050 0.000 1.037 140 K CA 0.054 56.368 56.287 0.045 0.000 0.995 140 K CB 0.267 32.789 32.500 0.038 0.000 0.938 140 K HN 0.106 8.372 8.250 0.028 0.000 0.475 141 R N 7.596 128.128 120.500 0.054 0.000 2.275 141 R HA 0.093 nan 4.340 nan 0.000 0.326 141 R C -0.146 176.183 176.300 0.048 0.000 0.973 141 R CA -1.184 54.949 56.100 0.054 0.000 0.854 141 R CB 0.797 31.134 30.300 0.060 0.000 1.156 141 R HN -0.079 8.125 8.270 0.057 0.100 0.487 142 G N 8.468 117.296 108.800 0.047 0.000 2.565 142 G HA2 -0.355 nan 3.960 nan 0.000 0.295 142 G HA3 -0.355 nan 3.960 nan 0.000 0.295 142 G C -1.522 173.399 174.900 0.035 0.000 1.165 142 G CA 0.506 45.630 45.100 0.040 0.000 0.977 142 G HN 0.218 8.539 8.290 0.053 0.000 0.546 143 P HA 0.013 nan 4.420 nan 0.000 0.219 143 P C -0.614 176.702 177.300 0.028 0.000 1.154 143 P CA 0.564 63.680 63.100 0.026 0.000 0.826 143 P CB 0.662 32.376 31.700 0.022 0.000 0.795 144 G N -1.396 107.422 108.800 0.032 0.000 2.557 144 G HA2 0.069 nan 3.960 nan 0.000 0.292 144 G HA3 0.069 nan 3.960 nan 0.000 0.292 144 G C -0.700 174.226 174.900 0.043 0.000 1.237 144 G CA -1.634 43.486 45.100 0.033 0.000 0.978 144 G HN -0.637 7.631 8.290 0.034 0.042 0.498 145 S N -0.011 115.717 115.700 0.047 0.000 2.603 145 S HA 0.292 nan 4.470 nan 0.000 0.268 145 S C -0.406 174.248 174.600 0.090 0.000 1.317 145 S CA 1.196 59.437 58.200 0.068 0.000 1.012 145 S CB 0.782 64.020 63.200 0.062 0.000 0.926 145 S HN 0.174 8.506 8.310 0.037 0.000 0.539 146 G N -0.122 108.759 108.800 0.134 0.000 2.650 146 G HA2 0.354 nan 3.960 nan 0.000 0.310 146 G HA3 0.354 nan 3.960 nan 0.000 0.310 146 G C -3.387 171.685 174.900 0.286 0.000 1.270 146 G CA 0.097 45.294 45.100 0.163 0.000 0.810 146 G HN 0.218 8.596 8.290 0.147 0.000 0.493 147 F N -2.779 117.161 119.950 -0.016 0.000 2.877 147 F HA 0.292 nan 4.527 nan 0.000 0.319 147 F C -2.103 173.593 175.800 -0.173 0.000 1.174 147 F CA -1.165 56.766 58.000 -0.115 0.000 0.903 147 F CB 3.387 42.436 39.000 0.082 0.000 1.357 147 F HN -0.256 8.159 8.300 0.191 0.000 0.472 148 F N 0.744 120.548 119.950 -0.243 0.000 2.608 148 F HA -0.085 nan 4.527 nan 0.000 0.380 148 F C 1.570 177.379 175.800 0.014 0.000 1.083 148 F CA 0.979 58.876 58.000 -0.172 0.000 1.266 148 F CB -0.599 38.190 39.000 -0.352 0.000 1.076 148 F HN 0.306 7.779 8.300 -1.378 0.000 0.574 149 S N 5.996 121.778 115.700 0.137 0.000 2.419 149 S HA -0.395 nan 4.470 nan 0.000 0.235 149 S C 1.418 176.050 174.600 0.053 0.000 1.019 149 S CA 2.787 61.043 58.200 0.093 0.000 0.982 149 S CB -0.043 63.183 63.200 0.043 0.000 0.789 149 S HN 0.633 8.891 8.310 0.117 0.122 0.490 150 R N -0.961 119.532 120.500 -0.011 0.000 2.334 150 R HA 0.197 nan 4.340 nan 0.000 0.216 150 R C -1.713 174.625 176.300 0.062 0.000 0.905 150 R CA -0.620 55.378 56.100 -0.170 0.000 1.064 150 R CB 0.393 30.439 30.300 -0.423 0.000 1.046 150 R HN -0.689 7.572 8.270 0.038 0.033 0.508 151 L N -2.886 118.461 121.223 0.207 0.000 2.323 151 L HA 0.436 nan 4.340 nan 0.000 0.265 151 L C -2.182 174.898 176.870 0.350 0.000 1.012 151 L CA -1.452 53.556 54.840 0.280 0.000 0.820 151 L CB 3.158 45.396 42.059 0.299 0.000 1.334 151 L HN -0.453 7.786 8.230 0.264 0.149 0.427 152 N N 0.044 118.884 118.700 0.234 0.000 2.540 152 N HA 0.216 nan 4.740 nan 0.000 0.275 152 N C -2.139 173.384 175.510 0.022 0.000 1.053 152 N CA -1.305 51.820 53.050 0.124 0.000 0.876 152 N CB 1.837 40.367 38.487 0.072 0.000 1.284 152 N HN 0.236 8.721 8.380 0.175 0.000 0.518 153 W N 6.289 127.392 121.300 -0.327 0.000 2.437 153 W HA 0.187 nan 4.660 nan 0.000 0.312 153 W C -1.875 174.472 176.519 -0.286 0.000 1.242 153 W CA -1.947 55.133 57.345 -0.441 0.000 1.340 153 W CB 0.012 28.898 29.460 -0.957 0.000 1.327 153 W HN 0.451 8.589 8.180 -0.070 0.000 0.476 154 L N 8.529 129.833 121.223 0.134 0.000 2.309 154 L HA 0.590 nan 4.340 nan 0.000 0.282 154 L C -1.204 175.780 176.870 0.190 0.000 1.036 154 L CA -0.851 53.984 54.840 -0.009 0.000 0.806 154 L CB 0.893 42.875 42.059 -0.129 0.000 1.220 154 L HN -0.390 7.994 8.230 0.258 0.000 0.429 155 T N -2.619 111.922 114.554 -0.021 0.000 2.858 155 T HA 0.672 nan 4.350 nan 0.000 0.285 155 T C -0.585 174.106 174.700 -0.015 0.000 1.052 155 T CA -2.296 59.823 62.100 0.031 0.000 1.009 155 T CB 2.893 71.573 68.868 -0.313 0.000 1.241 155 T HN 0.285 8.440 8.240 -0.141 0.000 0.542 156 K N -0.997 119.439 120.400 0.060 0.000 2.276 156 K HA 0.125 nan 4.320 nan 0.000 0.259 156 K C -0.910 175.644 176.600 -0.077 0.000 1.001 156 K CA 0.325 56.621 56.287 0.016 0.000 0.927 156 K CB 0.511 33.066 32.500 0.092 0.000 0.969 156 K HN 0.173 8.452 8.250 0.049 0.000 0.490 157 S N 1.289 116.942 115.700 -0.078 0.000 2.456 157 S HA 0.151 nan 4.470 nan 0.000 0.316 157 S C 0.402 174.982 174.600 -0.033 0.000 1.089 157 S CA -1.271 56.892 58.200 -0.063 0.000 1.101 157 S CB 0.648 63.811 63.200 -0.061 0.000 0.995 157 S HN -0.179 8.081 8.310 -0.083 0.000 0.468 158 G N 7.618 116.400 108.800 -0.031 0.000 2.815 158 G HA2 -0.446 nan 3.960 nan 0.000 0.326 158 G HA3 -0.446 nan 3.960 nan 0.000 0.326 158 G C -0.122 174.774 174.900 -0.007 0.000 1.191 158 G CA 1.774 46.863 45.100 -0.018 0.000 0.965 158 G HN 0.439 8.704 8.290 -0.042 0.000 0.564 159 S N 4.168 119.871 115.700 0.006 0.000 2.855 159 S HA 0.240 nan 4.470 nan 0.000 0.249 159 S C -1.809 172.815 174.600 0.040 0.000 1.033 159 S CA -0.403 57.809 58.200 0.019 0.000 1.038 159 S CB 1.122 64.332 63.200 0.016 0.000 0.960 159 S HN 0.182 8.495 8.310 0.005 0.000 0.548 160 T N 1.904 116.485 114.554 0.046 0.000 2.900 160 T HA 0.356 nan 4.350 nan 0.000 0.303 160 T C -2.809 171.962 174.700 0.117 0.000 1.142 160 T CA -0.578 61.571 62.100 0.082 0.000 1.007 160 T CB 2.725 71.627 68.868 0.057 0.000 1.156 160 T HN -0.357 7.898 8.240 0.026 0.000 0.490 161 Y N 3.519 123.848 120.300 0.048 0.000 2.376 161 Y HA 0.406 nan 4.550 nan 0.000 0.326 161 Y C -2.551 173.384 175.900 0.059 0.000 0.970 161 Y CA -4.094 54.046 58.100 0.067 0.000 1.248 161 Y CB 1.617 40.140 38.460 0.105 0.000 1.117 161 Y HN 0.353 8.784 8.280 0.253 0.000 0.476 162 P HA 0.035 nan 4.420 nan 0.000 0.293 162 P C -1.612 175.812 177.300 0.206 0.000 1.298 162 P CA -0.810 62.376 63.100 0.143 0.000 0.757 162 P CB 0.897 32.635 31.700 0.062 0.000 1.262 163 V N -0.987 119.008 119.914 0.134 0.000 2.368 163 V HA 0.026 nan 4.120 nan 0.000 0.266 163 V C -0.133 176.035 176.094 0.125 0.000 1.045 163 V CA -0.553 61.825 62.300 0.130 0.000 0.899 163 V CB -0.302 31.567 31.823 0.077 0.000 1.006 163 V HN -0.080 8.168 8.190 0.097 0.000 0.470 164 L N 8.676 130.002 121.223 0.172 0.000 2.416 164 L HA 0.050 nan 4.340 nan 0.000 0.272 164 L C -0.707 176.240 176.870 0.129 0.000 1.161 164 L CA 0.289 55.242 54.840 0.187 0.000 0.845 164 L CB 0.784 43.022 42.059 0.299 0.000 1.119 164 L HN 0.722 9.082 8.230 0.216 0.000 0.464 165 N N 3.526 122.282 118.700 0.092 0.000 2.621 165 N HA 0.266 nan 4.740 nan 0.000 0.271 165 N C -1.527 173.993 175.510 0.016 0.000 1.181 165 N CA -0.105 52.971 53.050 0.043 0.000 0.805 165 N CB 1.320 39.820 38.487 0.021 0.000 1.351 165 N HN -0.091 8.342 8.380 0.088 0.000 0.539 166 V N 0.409 120.331 119.914 0.014 0.000 3.113 166 V HA 0.760 nan 4.120 nan 0.000 0.316 166 V C -2.641 173.439 176.094 -0.023 0.000 1.125 166 V CA -2.493 59.780 62.300 -0.045 0.000 1.026 166 V CB 4.432 36.163 31.823 -0.155 0.000 1.080 166 V HN 0.560 8.775 8.190 0.041 0.000 0.444 167 T N 1.430 115.954 114.554 -0.051 0.000 2.900 167 T HA 0.596 nan 4.350 nan 0.000 0.303 167 T C -2.003 172.639 174.700 -0.097 0.000 1.142 167 T CA 0.070 62.140 62.100 -0.051 0.000 1.007 167 T CB 1.611 70.444 68.868 -0.058 0.000 1.156 167 T HN -0.117 8.068 8.240 -0.091 0.000 0.490 168 M N 5.107 124.653 119.600 -0.090 0.000 2.164 168 M HA 0.601 nan 4.480 nan 0.000 0.260 168 M C -3.051 173.211 176.300 -0.064 0.000 0.974 168 M CA -2.623 52.594 55.300 -0.139 0.000 1.020 168 M CB 4.042 36.517 32.600 -0.208 0.000 1.903 168 M HN 0.396 8.651 8.290 -0.059 0.000 0.469 169 P HA 0.266 nan 4.420 nan 0.000 0.279 169 P C -1.760 175.499 177.300 -0.068 0.000 1.239 169 P CA -0.900 62.165 63.100 -0.058 0.000 0.789 169 P CB 0.540 32.199 31.700 -0.068 0.000 0.933 170 N N 1.924 120.579 118.700 -0.076 0.000 2.420 170 N HA 0.056 nan 4.740 nan 0.000 0.249 170 N C -0.247 175.160 175.510 -0.172 0.000 1.033 170 N CA -1.030 51.930 53.050 -0.151 0.000 0.944 170 N CB 0.755 39.152 38.487 -0.150 0.000 1.113 170 N HN 0.249 8.494 8.380 -0.058 0.100 0.502 171 N N 5.053 123.633 118.700 -0.200 0.000 2.184 171 N HA 0.064 nan 4.740 nan 0.000 0.206 171 N C -0.542 174.843 175.510 -0.209 0.000 1.151 171 N CA 0.105 53.057 53.050 -0.164 0.000 0.878 171 N CB 1.834 40.253 38.487 -0.113 0.000 1.014 171 N HN 0.364 8.604 8.380 -0.234 0.000 0.512 172 D N 0.425 120.602 120.400 -0.371 0.000 2.506 172 D HA 0.201 nan 4.640 nan 0.000 0.272 172 D C -1.057 174.975 176.300 -0.446 0.000 1.214 172 D CA -0.768 52.948 54.000 -0.475 0.000 1.067 172 D CB 0.829 41.032 40.800 -0.996 0.000 1.117 172 D HN -0.406 7.901 8.370 -0.455 -0.209 0.578 173 N N -1.714 116.793 118.700 -0.322 0.000 2.320 173 N HA 0.022 nan 4.740 nan 0.000 0.237 173 N C -1.603 173.883 175.510 -0.040 0.000 1.129 173 N CA -0.024 52.950 53.050 -0.127 0.000 0.854 173 N CB -0.340 38.149 38.487 0.003 0.000 1.083 173 N HN 0.270 8.509 8.380 -0.235 0.000 0.504 174 F N -3.294 116.637 119.950 -0.033 0.000 2.629 174 F HA 0.186 nan 4.527 nan 0.000 0.316 174 F C -1.759 174.013 175.800 -0.048 0.000 1.081 174 F CA -2.166 55.818 58.000 -0.026 0.000 0.954 174 F CB 2.253 41.247 39.000 -0.010 0.000 1.337 174 F HN -0.884 6.781 8.300 -0.935 0.074 0.474 175 D N 0.083 120.615 120.400 0.221 0.000 2.339 175 D HA 0.138 nan 4.640 nan 0.000 0.245 175 D C -0.697 175.708 176.300 0.174 0.000 1.115 175 D CA -0.038 54.036 54.000 0.123 0.000 0.917 175 D CB 1.117 41.990 40.800 0.121 0.000 1.192 175 D HN 0.119 8.628 8.370 0.232 0.000 0.428 176 K N -0.482 119.935 120.400 0.028 0.000 2.292 176 K HA 0.687 nan 4.320 nan 0.000 0.257 176 K C -1.490 175.127 176.600 0.029 0.000 0.940 176 K CA -1.186 55.050 56.287 -0.085 0.000 0.811 176 K CB 2.844 35.062 32.500 -0.471 0.000 1.120 176 K HN 0.258 8.523 8.250 0.025 0.000 0.428 177 L N 5.169 126.472 121.223 0.132 0.000 2.280 177 L HA 0.545 nan 4.340 nan 0.000 0.287 177 L C -2.169 174.875 176.870 0.290 0.000 1.023 177 L CA -1.066 53.925 54.840 0.252 0.000 0.819 177 L CB 1.845 44.051 42.059 0.245 0.000 1.212 177 L HN 0.291 8.655 8.230 0.224 0.000 0.420 178 Y N 7.322 127.927 120.300 0.508 0.000 2.331 178 Y HA 0.283 nan 4.550 nan 0.000 0.338 178 Y C -1.140 175.094 175.900 0.557 0.000 0.976 178 Y CA -1.196 57.239 58.100 0.559 0.000 1.137 178 Y CB 2.042 40.815 38.460 0.521 0.000 1.172 178 Y HN 1.010 9.654 8.280 0.605 0.000 0.478 179 I N 4.954 125.904 120.570 0.633 0.000 2.331 179 I HA 0.355 nan 4.170 nan 0.000 0.292 179 I C -0.738 175.610 176.117 0.384 0.000 0.998 179 I CA -1.822 59.692 61.300 0.356 0.000 1.267 179 I CB 0.000 38.141 38.000 0.235 0.000 1.386 179 I HN 0.410 9.041 8.210 0.702 0.000 0.476 180 W N 2.461 123.880 121.300 0.198 0.000 3.307 180 W HA 0.774 nan 4.660 nan 0.000 0.376 180 W C -2.624 173.960 176.519 0.108 0.000 1.113 180 W CA -1.597 55.822 57.345 0.123 0.000 1.087 180 W CB 1.659 31.176 29.460 0.095 0.000 1.511 180 W HN 0.593 8.554 8.180 -0.365 0.000 0.604 181 G N -3.561 105.506 108.800 0.445 0.000 2.548 181 G HA2 0.623 nan 3.960 nan 0.000 0.301 181 G HA3 0.623 nan 3.960 nan 0.000 0.301 181 G C -3.521 171.549 174.900 0.283 0.000 1.349 181 G CA 0.164 45.417 45.100 0.255 0.000 0.792 181 G HN -0.123 8.527 8.290 0.600 0.000 0.481 182 I N -1.614 119.035 120.570 0.132 0.000 2.828 182 I HA 0.682 nan 4.170 nan 0.000 0.302 182 I C -2.483 173.529 176.117 -0.174 0.000 1.101 182 I CA -2.485 58.798 61.300 -0.029 0.000 1.031 182 I CB 4.071 42.049 38.000 -0.037 0.000 1.231 182 I HN -0.109 8.169 8.210 0.113 0.000 0.427 183 H N 8.478 127.355 119.070 -0.323 0.000 2.519 183 H HA 0.318 nan 4.556 nan 0.000 0.316 183 H C -1.379 173.809 175.328 -0.232 0.000 1.065 183 H CA -1.869 54.019 56.048 -0.266 0.000 1.264 183 H CB 1.834 31.510 29.762 -0.144 0.000 1.413 183 H HN 0.226 8.305 8.280 -0.171 0.098 0.465 184 H N 8.145 127.065 119.070 -0.250 0.000 2.690 184 H HA 0.358 nan 4.556 nan 0.000 0.289 184 H C -2.096 173.021 175.328 -0.353 0.000 1.089 184 H CA -2.120 53.808 56.048 -0.200 0.000 1.299 184 H CB 0.419 30.140 29.762 -0.068 0.000 1.405 184 H HN 0.487 8.612 8.280 -0.258 0.000 0.463 185 P HA 0.089 nan 4.420 nan 0.000 0.274 185 P C -0.226 177.101 177.300 0.046 0.000 1.237 185 P CA -0.152 62.912 63.100 -0.060 0.000 0.793 185 P CB 0.941 32.711 31.700 0.116 0.000 0.977 186 S N -0.115 115.640 115.700 0.092 0.000 2.395 186 S HA -0.066 nan 4.470 nan 0.000 0.225 186 S C -0.751 173.900 174.600 0.085 0.000 1.027 186 S CA 2.907 61.162 58.200 0.092 0.000 0.965 186 S CB 0.832 64.099 63.200 0.111 0.000 0.812 186 S HN 0.242 9.087 8.310 0.128 -0.458 0.482 187 T N -5.694 108.916 114.554 0.094 0.000 2.903 187 T HA 0.317 nan 4.350 nan 0.000 0.299 187 T C 0.157 174.907 174.700 0.083 0.000 1.093 187 T CA -2.107 60.042 62.100 0.081 0.000 1.002 187 T CB 3.522 72.437 68.868 0.079 0.000 1.127 187 T HN -0.904 7.402 8.240 0.110 0.000 0.488 188 N N 2.814 121.556 118.700 0.069 0.000 2.137 188 N HA -0.510 nan 4.740 nan 0.000 0.190 188 N C 1.550 177.102 175.510 0.071 0.000 1.017 188 N CA 4.293 57.383 53.050 0.068 0.000 0.859 188 N CB -0.286 38.233 38.487 0.053 0.000 1.002 188 N HN 0.558 8.974 8.380 0.061 0.000 0.428 189 Q N -0.254 119.585 119.800 0.064 0.000 2.084 189 Q HA -0.290 nan 4.340 nan 0.000 0.202 189 Q C 1.808 177.848 176.000 0.067 0.000 0.978 189 Q CA 3.519 59.357 55.803 0.058 0.000 0.844 189 Q CB -0.463 28.306 28.738 0.052 0.000 0.898 189 Q HN 0.334 8.639 8.270 0.061 0.001 0.426 190 E N -0.352 119.902 120.200 0.090 0.000 2.085 190 E HA -0.446 nan 4.350 nan 0.000 0.194 190 E C 1.994 178.666 176.600 0.119 0.000 0.994 190 E CA 3.058 59.526 56.400 0.113 0.000 0.801 190 E CB -0.309 29.488 29.700 0.163 0.000 0.743 190 E HN -0.664 7.643 8.360 0.095 0.109 0.453 191 Q N -0.895 118.995 119.800 0.151 0.000 2.030 191 Q HA -0.345 nan 4.340 nan 0.000 0.204 191 Q C 2.386 178.468 176.000 0.138 0.000 0.986 191 Q CA 3.094 59.023 55.803 0.210 0.000 0.843 191 Q CB -0.267 28.572 28.738 0.168 0.000 0.904 191 Q HN -0.172 8.109 8.270 0.134 0.070 0.420 192 T N -3.335 111.269 114.554 0.083 0.000 2.985 192 T HA -0.106 nan 4.350 nan 0.000 0.266 192 T C 3.181 177.891 174.700 0.016 0.000 1.076 192 T CA 3.387 65.520 62.100 0.056 0.000 1.135 192 T CB -0.913 67.984 68.868 0.049 0.000 0.890 192 T HN -0.061 8.228 8.240 0.081 0.000 0.480 193 S N 3.730 119.428 115.700 -0.004 0.000 2.355 193 S HA -0.265 nan 4.470 nan 0.000 0.222 193 S C 1.882 176.412 174.600 -0.117 0.000 1.031 193 S CA 3.955 62.131 58.200 -0.039 0.000 0.993 193 S CB -0.220 62.963 63.200 -0.027 0.000 0.859 193 S HN 0.208 8.529 8.310 0.018 0.000 0.453 194 L N -0.313 120.764 121.223 -0.243 0.000 2.102 194 L HA -0.187 nan 4.340 nan 0.000 0.202 194 L C 1.570 178.129 176.870 -0.517 0.000 1.076 194 L CA 3.352 57.861 54.840 -0.550 0.000 0.761 194 L CB 0.560 42.018 42.059 -1.002 0.000 0.921 194 L HN 0.008 8.129 8.230 -0.181 0.000 0.444 195 Y N -6.898 113.455 120.300 0.089 0.000 2.481 195 Y HA 0.053 nan 4.550 nan 0.000 0.247 195 Y C 0.698 176.602 175.900 0.007 0.000 1.151 195 Y CA 0.340 58.441 58.100 0.002 0.000 1.238 195 Y CB -0.335 38.003 38.460 -0.204 0.000 1.179 195 Y HN 0.317 8.464 8.280 -0.222 0.000 0.524 196 V N -2.793 117.191 119.914 0.116 0.000 0.565 196 V HA -0.640 nan 4.120 nan 0.000 0.092 196 V C 0.536 176.677 176.094 0.078 0.000 1.978 196 V CA 2.874 65.230 62.300 0.093 0.000 3.460 196 V CB -1.224 30.669 31.823 0.117 0.000 0.751 196 V HN -0.547 7.588 8.190 0.064 0.093 0.781 197 Q N -0.343 119.497 119.800 0.067 0.000 2.333 197 Q HA -0.060 nan 4.340 nan 0.000 0.299 197 Q C -0.320 175.708 176.000 0.047 0.000 1.067 197 Q CA 0.206 56.033 55.803 0.040 0.000 0.943 197 Q CB 0.513 29.253 28.738 0.003 0.000 1.233 197 Q HN -0.195 8.073 8.270 0.072 0.045 0.401 198 A N 2.616 125.460 122.820 0.039 0.000 2.238 198 A HA -0.026 nan 4.320 nan 0.000 0.208 198 A C -0.771 176.835 177.584 0.036 0.000 1.177 198 A CA 1.281 53.345 52.037 0.045 0.000 0.804 198 A CB 0.167 19.189 19.000 0.037 0.000 0.823 198 A HN 0.250 8.420 8.150 0.033 0.000 0.482 199 S N -3.179 112.531 115.700 0.017 0.000 2.750 199 S HA 0.150 nan 4.470 nan 0.000 0.276 199 S C -0.737 173.841 174.600 -0.037 0.000 1.165 199 S CA -0.603 57.597 58.200 0.000 0.000 1.047 199 S CB 0.587 63.789 63.200 0.003 0.000 1.056 199 S HN -0.825 7.444 8.310 0.011 0.048 0.481 200 G N 2.539 111.294 108.800 -0.074 0.000 2.535 200 G HA2 0.338 nan 3.960 nan 0.000 0.282 200 G HA3 0.338 nan 3.960 nan 0.000 0.282 200 G C -1.950 172.880 174.900 -0.117 0.000 1.350 200 G CA -0.659 44.350 45.100 -0.151 0.000 1.039 200 G HN 0.056 8.311 8.290 -0.057 0.000 0.509 201 R N -2.142 118.275 120.500 -0.138 0.000 2.644 201 R HA 0.298 nan 4.340 nan 0.000 0.257 201 R C -2.284 173.944 176.300 -0.120 0.000 1.082 201 R CA 0.274 56.313 56.100 -0.102 0.000 0.927 201 R CB 3.222 33.478 30.300 -0.074 0.000 1.258 201 R HN -0.364 7.794 8.270 -0.188 0.000 0.459 202 V N 5.328 125.170 119.914 -0.120 0.000 2.588 202 V HA 0.718 nan 4.120 nan 0.000 0.304 202 V C -1.977 174.003 176.094 -0.189 0.000 1.042 202 V CA -1.079 61.122 62.300 -0.164 0.000 0.877 202 V CB 3.161 34.893 31.823 -0.151 0.000 0.996 202 V HN 0.467 8.595 8.190 -0.102 0.000 0.425 203 T N 9.118 123.542 114.554 -0.217 0.000 2.840 203 T HA 0.645 nan 4.350 nan 0.000 0.287 203 T C -2.097 172.425 174.700 -0.298 0.000 0.991 203 T CA -0.565 61.413 62.100 -0.204 0.000 0.964 203 T CB 1.582 70.376 68.868 -0.124 0.000 0.954 203 T HN 0.479 8.599 8.240 -0.200 0.000 0.438 204 V N 6.966 126.667 119.914 -0.355 0.000 2.540 204 V HA 0.887 nan 4.120 nan 0.000 0.302 204 V C -2.121 173.865 176.094 -0.180 0.000 1.035 204 V CA -1.485 60.574 62.300 -0.402 0.000 0.873 204 V CB 2.669 34.002 31.823 -0.817 0.000 0.992 204 V HN 0.627 8.655 8.190 -0.270 0.000 0.428 205 S N 5.459 121.084 115.700 -0.125 0.000 2.596 205 S HA 0.804 nan 4.470 nan 0.000 0.270 205 S C -1.569 173.011 174.600 -0.034 0.000 1.155 205 S CA -1.308 56.857 58.200 -0.059 0.000 0.827 205 S CB 3.200 66.366 63.200 -0.057 0.000 1.130 205 S HN 0.482 8.705 8.310 -0.145 0.000 0.467 206 T N -3.535 111.015 114.554 -0.007 0.000 2.724 206 T HA 0.625 nan 4.350 nan 0.000 0.274 206 T C 1.198 175.897 174.700 -0.001 0.000 0.984 206 T CA -2.166 59.937 62.100 0.006 0.000 1.024 206 T CB 2.623 71.513 68.868 0.036 0.000 1.320 206 T HN 0.388 8.626 8.240 -0.004 0.000 0.555 207 R N -0.366 120.135 120.500 0.002 0.000 2.115 207 R HA -0.199 nan 4.340 nan 0.000 0.230 207 R C 1.751 178.053 176.300 0.003 0.000 1.111 207 R CA 2.778 58.877 56.100 -0.002 0.000 0.976 207 R CB 0.252 30.551 30.300 -0.002 0.000 0.870 207 R HN 0.374 9.104 8.270 0.005 -0.457 0.445 208 R N -3.324 117.183 120.500 0.011 0.000 2.246 208 R HA -0.017 nan 4.340 nan 0.000 0.199 208 R C -0.070 176.237 176.300 0.012 0.000 0.984 208 R CA 1.024 57.133 56.100 0.015 0.000 1.015 208 R CB 0.699 31.014 30.300 0.025 0.000 0.930 208 R HN -0.305 8.128 8.270 0.016 -0.153 0.475 209 S N -2.969 112.737 115.700 0.009 0.000 2.688 209 S HA 0.263 nan 4.470 nan 0.000 0.275 209 S C -2.255 172.342 174.600 -0.006 0.000 1.175 209 S CA -0.910 57.291 58.200 0.003 0.000 0.818 209 S CB 2.366 65.571 63.200 0.008 0.000 1.157 209 S HN -0.601 7.714 8.310 0.008 0.000 0.482 210 Q N -3.653 116.139 119.800 -0.013 0.000 2.479 210 Q HA 0.545 nan 4.340 nan 0.000 0.276 210 Q C -1.838 174.149 176.000 -0.022 0.000 0.989 210 Q CA -0.345 55.443 55.803 -0.025 0.000 0.864 210 Q CB 3.322 32.041 28.738 -0.032 0.000 1.444 210 Q HN 0.080 8.343 8.270 -0.013 0.000 0.388 211 Q N 0.132 119.916 119.800 -0.026 0.000 2.274 211 Q HA 0.376 nan 4.340 nan 0.000 0.268 211 Q C -1.912 174.055 176.000 -0.055 0.000 1.015 211 Q CA -0.583 55.211 55.803 -0.015 0.000 0.775 211 Q CB 4.401 33.184 28.738 0.075 0.000 1.256 211 Q HN 0.509 8.749 8.270 -0.050 0.000 0.442 212 T N 5.959 120.476 114.554 -0.062 0.000 2.792 212 T HA 0.736 nan 4.350 nan 0.000 0.280 212 T C -0.973 173.679 174.700 -0.079 0.000 0.990 212 T CA -0.672 61.382 62.100 -0.078 0.000 0.960 212 T CB 0.687 69.518 68.868 -0.061 0.000 0.939 212 T HN 0.113 8.323 8.240 -0.049 0.000 0.439 213 I N 6.290 126.801 120.570 -0.097 0.000 2.530 213 I HA 0.350 nan 4.170 nan 0.000 0.297 213 I C -1.962 174.130 176.117 -0.042 0.000 1.011 213 I CA -1.559 59.689 61.300 -0.086 0.000 1.107 213 I CB 3.747 41.624 38.000 -0.206 0.000 1.285 213 I HN 0.838 8.988 8.210 -0.100 0.000 0.436 214 I N -0.260 120.311 120.570 0.001 0.000 2.530 214 I HA 0.638 nan 4.170 nan 0.000 0.297 214 I C -2.089 174.064 176.117 0.060 0.000 1.011 214 I CA -3.759 57.544 61.300 0.004 0.000 1.107 214 I CB 1.541 39.544 38.000 0.005 0.000 1.285 214 I HN -0.078 8.146 8.210 0.024 0.000 0.436 215 P HA 0.032 nan 4.420 nan 0.000 0.271 215 P C -2.175 175.266 177.300 0.235 0.000 1.233 215 P CA -0.420 62.756 63.100 0.127 0.000 0.789 215 P CB 0.720 32.410 31.700 -0.018 0.000 0.951 216 N N -0.237 118.716 118.700 0.421 0.000 2.491 216 N HA 0.282 nan 4.740 nan 0.000 0.274 216 N C -0.828 174.732 175.510 0.083 0.000 1.023 216 N CA -0.641 52.474 53.050 0.109 0.000 0.902 216 N CB 2.926 41.349 38.487 -0.108 0.000 1.267 216 N HN 0.309 9.367 8.380 1.130 0.000 0.503 217 I N 2.928 123.534 120.570 0.060 0.000 2.365 217 I HA 0.328 nan 4.170 nan 0.000 0.291 217 I C 0.022 176.160 176.117 0.035 0.000 1.004 217 I CA 0.240 61.574 61.300 0.056 0.000 1.311 217 I CB 0.574 38.609 38.000 0.060 0.000 1.401 217 I HN 0.435 8.676 8.210 0.051 0.000 0.491 218 G N 5.670 114.493 108.800 0.039 0.000 2.321 218 G HA2 -0.108 nan 3.960 nan 0.000 0.298 218 G HA3 -0.108 nan 3.960 nan 0.000 0.298 218 G C -2.861 172.064 174.900 0.042 0.000 1.385 218 G CA -0.166 44.954 45.100 0.033 0.000 0.856 218 G HN -0.097 8.222 8.290 0.048 0.000 0.584 219 S N -0.073 115.654 115.700 0.046 0.000 2.499 219 S HA 0.597 nan 4.470 nan 0.000 0.279 219 S C -0.629 174.002 174.600 0.051 0.000 1.219 219 S CA -0.726 57.512 58.200 0.063 0.000 1.062 219 S CB 1.090 64.334 63.200 0.073 0.000 0.978 219 S HN -0.007 8.326 8.310 0.039 0.000 0.489 220 R N 3.537 124.074 120.500 0.062 0.000 2.893 220 R HA 0.584 nan 4.340 nan 0.000 0.245 220 R C -2.282 174.069 176.300 0.085 0.000 1.192 220 R CA -2.886 53.244 56.100 0.051 0.000 1.077 220 R CB -0.015 30.305 30.300 0.033 0.000 1.253 220 R HN -0.315 7.999 8.270 0.074 0.000 0.505 221 P HA -0.052 nan 4.420 nan 0.000 0.271 221 P C -0.746 176.662 177.300 0.178 0.000 1.216 221 P CA -0.437 62.737 63.100 0.123 0.000 0.771 221 P CB 0.397 32.145 31.700 0.080 0.000 0.864 222 W N 4.070 125.367 121.300 -0.005 0.000 2.534 222 W HA -0.271 nan 4.660 nan 0.000 0.340 222 W C -1.760 174.750 176.519 -0.014 0.000 1.352 222 W CA 1.680 59.021 57.345 -0.007 0.000 1.305 222 W CB 0.300 29.756 29.460 -0.006 0.000 1.299 222 W HN 0.048 8.467 8.180 0.397 0.000 0.572 223 V N 9.475 129.290 119.914 -0.165 0.000 2.525 223 V HA 0.196 nan 4.120 nan 0.000 0.299 223 V C -0.185 175.720 176.094 -0.315 0.000 1.034 223 V CA -1.354 60.859 62.300 -0.144 0.000 0.863 223 V CB 2.621 34.395 31.823 -0.082 0.000 0.999 223 V HN 0.511 8.523 8.190 -0.297 0.000 0.423 224 R N 5.390 125.743 120.500 -0.245 0.000 3.405 224 R HA -0.312 nan 4.340 nan 0.000 0.258 224 R C -0.555 175.474 176.300 -0.451 0.000 1.030 224 R CA 0.852 56.800 56.100 -0.253 0.000 0.691 224 R CB -1.490 28.707 30.300 -0.172 0.000 1.093 224 R HN 0.904 9.101 8.270 -0.121 0.000 0.448 225 G N -6.509 101.758 108.800 -0.888 0.000 2.199 225 G HA2 -0.386 nan 3.960 nan 0.000 0.254 225 G HA3 -0.386 nan 3.960 nan 0.000 0.254 225 G C -1.116 172.868 174.900 -1.526 0.000 0.982 225 G CA -0.004 44.320 45.100 -1.294 0.000 0.632 225 G HN -0.160 7.453 8.290 -1.072 0.034 0.529 226 L N -1.075 119.538 121.223 -1.017 0.000 2.333 226 L HA 0.353 nan 4.340 nan 0.000 0.269 226 L C -0.069 176.595 176.870 -0.343 0.000 1.010 226 L CA -1.238 53.253 54.840 -0.581 0.000 0.818 226 L CB 2.208 43.986 42.059 -0.467 0.000 1.306 226 L HN -0.319 7.208 8.230 -0.859 0.187 0.430 227 S N 0.358 115.998 115.700 -0.100 0.000 2.559 227 S HA 0.050 nan 4.470 nan 0.000 0.226 227 S C -0.643 173.996 174.600 0.066 0.000 1.000 227 S CA 0.504 58.729 58.200 0.041 0.000 0.948 227 S CB 1.044 64.325 63.200 0.135 0.000 0.870 227 S HN 0.528 8.796 8.310 -0.070 0.000 0.497 228 S N 2.904 118.658 115.700 0.090 0.000 2.707 228 S HA 0.561 nan 4.470 nan 0.000 0.276 228 S C -0.832 173.909 174.600 0.234 0.000 1.179 228 S CA -0.176 58.122 58.200 0.163 0.000 0.992 228 S CB 1.414 64.781 63.200 0.277 0.000 1.030 228 S HN -0.329 8.015 8.310 0.056 0.000 0.554 229 R N -2.293 118.367 120.500 0.267 0.000 2.707 229 R HA 0.695 nan 4.340 nan 0.000 0.272 229 R C -2.036 174.448 176.300 0.308 0.000 1.011 229 R CA -2.184 54.105 56.100 0.315 0.000 0.893 229 R CB 4.325 34.761 30.300 0.227 0.000 1.233 229 R HN -0.026 8.344 8.270 0.165 0.000 0.464 230 I N -3.365 117.369 120.570 0.274 0.000 2.603 230 I HA 0.819 nan 4.170 nan 0.000 0.300 230 I C -1.618 174.585 176.117 0.144 0.000 1.017 230 I CA -2.413 58.959 61.300 0.120 0.000 1.098 230 I CB 2.978 40.971 38.000 -0.011 0.000 1.279 230 I HN 0.369 8.778 8.210 0.331 0.000 0.437 231 S N 2.547 118.296 115.700 0.083 0.000 2.454 231 S HA 0.645 nan 4.470 nan 0.000 0.306 231 S C -0.975 173.529 174.600 -0.160 0.000 1.100 231 S CA -1.009 57.208 58.200 0.028 0.000 1.087 231 S CB 1.785 65.068 63.200 0.138 0.000 1.019 231 S HN -0.053 8.265 8.310 0.014 0.000 0.480 232 I N 4.136 124.528 120.570 -0.296 0.000 2.396 232 I HA 0.306 nan 4.170 nan 0.000 0.292 232 I C -1.486 174.203 176.117 -0.713 0.000 0.999 232 I CA -1.365 59.704 61.300 -0.385 0.000 1.310 232 I CB -0.411 37.405 38.000 -0.306 0.000 1.404 232 I HN 0.357 8.439 8.210 -0.214 0.000 0.496 233 Y N 4.043 123.989 120.300 -0.589 0.000 2.634 233 Y HA 0.295 nan 4.550 nan 0.000 0.340 233 Y C -1.818 173.684 175.900 -0.663 0.000 1.058 233 Y CA -1.764 55.854 58.100 -0.805 0.000 1.081 233 Y CB 4.592 42.084 38.460 -1.614 0.000 1.295 233 Y HN 0.387 8.343 8.280 -0.541 0.000 0.487 234 W N -3.291 117.818 121.300 -0.319 0.000 3.107 234 W HA 0.707 nan 4.660 nan 0.000 0.331 234 W C -2.061 174.585 176.519 0.212 0.000 1.204 234 W CA -2.103 55.204 57.345 -0.063 0.000 1.184 234 W CB 3.229 32.663 29.460 -0.043 0.000 1.421 234 W HN -0.001 7.910 8.180 -0.448 0.000 0.544 235 T N 2.602 117.535 114.554 0.632 0.000 2.991 235 T HA 0.310 nan 4.350 nan 0.000 0.303 235 T C -1.842 173.194 174.700 0.559 0.000 1.015 235 T CA -0.190 62.215 62.100 0.509 0.000 1.007 235 T CB 2.559 71.764 68.868 0.561 0.000 1.034 235 T HN 0.592 9.259 8.240 0.711 0.000 0.446 236 I N 5.491 126.338 120.570 0.462 0.000 2.392 236 I HA 0.657 nan 4.170 nan 0.000 0.295 236 I C -0.736 175.553 176.117 0.287 0.000 0.985 236 I CA -0.453 61.075 61.300 0.380 0.000 1.221 236 I CB 1.740 39.954 38.000 0.358 0.000 1.366 236 I HN 0.187 8.614 8.210 0.362 0.000 0.467 237 V N 8.584 128.648 119.914 0.251 0.000 2.378 237 V HA 0.279 nan 4.120 nan 0.000 0.288 237 V C -1.182 174.964 176.094 0.087 0.000 1.016 237 V CA -1.543 60.870 62.300 0.189 0.000 0.840 237 V CB 1.381 33.375 31.823 0.284 0.000 0.994 237 V HN 0.934 9.150 8.190 0.222 0.107 0.431 238 K N 7.079 127.515 120.400 0.060 0.000 2.138 238 K HA 0.342 nan 4.320 nan 0.000 0.251 238 K C -2.360 174.219 176.600 -0.036 0.000 1.015 238 K CA -2.085 54.215 56.287 0.021 0.000 0.917 238 K CB 0.134 32.654 32.500 0.033 0.000 1.021 238 K HN 0.340 8.633 8.250 0.071 0.000 0.485 239 P HA -0.239 nan 4.420 nan 0.000 0.265 239 P C -0.537 176.717 177.300 -0.076 0.000 1.193 239 P CA 1.047 64.078 63.100 -0.116 0.000 0.765 239 P CB -0.202 31.432 31.700 -0.110 0.000 0.823 240 G N 4.075 112.822 108.800 -0.088 0.000 2.179 240 G HA2 -0.512 nan 3.960 nan 0.000 0.260 240 G HA3 -0.512 nan 3.960 nan 0.000 0.260 240 G C -0.871 174.003 174.900 -0.042 0.000 0.977 240 G CA 0.320 45.384 45.100 -0.061 0.000 0.641 240 G HN 0.202 8.323 8.290 -0.123 0.095 0.533 241 D N -0.426 119.954 120.400 -0.034 0.000 2.496 241 D HA 0.327 nan 4.640 nan 0.000 0.283 241 D C -1.679 174.613 176.300 -0.013 0.000 1.214 241 D CA -0.839 53.153 54.000 -0.012 0.000 1.089 241 D CB 2.990 43.797 40.800 0.011 0.000 1.141 241 D HN -0.471 7.805 8.370 -0.041 0.069 0.580 242 V N -1.983 117.931 119.914 0.000 0.000 2.852 242 V HA 0.339 nan 4.120 nan 0.000 0.300 242 V C -2.018 174.073 176.094 -0.005 0.000 1.205 242 V CA -1.240 61.055 62.300 -0.008 0.000 0.940 242 V CB 3.230 35.037 31.823 -0.026 0.000 1.047 242 V HN -0.184 8.012 8.190 0.009 0.000 0.429 243 L N 9.098 130.311 121.223 -0.017 0.000 2.326 243 L HA 0.515 nan 4.340 nan 0.000 0.278 243 L C -1.752 175.081 176.870 -0.062 0.000 1.092 243 L CA -0.564 54.240 54.840 -0.059 0.000 0.810 243 L CB 2.139 44.088 42.059 -0.183 0.000 1.153 243 L HN 0.398 8.620 8.230 -0.013 0.000 0.439 244 V N 7.877 127.748 119.914 -0.072 0.000 2.444 244 V HA 0.504 nan 4.120 nan 0.000 0.294 244 V C -1.388 174.647 176.094 -0.099 0.000 1.022 244 V CA -1.151 61.111 62.300 -0.063 0.000 0.850 244 V CB 1.864 33.655 31.823 -0.052 0.000 0.992 244 V HN 0.669 8.813 8.190 -0.078 0.000 0.426 245 I N 8.142 128.668 120.570 -0.073 0.000 2.336 245 I HA 0.527 nan 4.170 nan 0.000 0.292 245 I C -2.155 173.937 176.117 -0.040 0.000 0.991 245 I CA -0.848 60.383 61.300 -0.116 0.000 1.227 245 I CB 1.516 39.487 38.000 -0.049 0.000 1.366 245 I HN 0.558 8.757 8.210 -0.019 0.000 0.466 246 N N 8.219 126.868 118.700 -0.084 0.000 2.430 246 N HA 0.524 nan 4.740 nan 0.000 0.290 246 N C -2.553 172.931 175.510 -0.042 0.000 1.063 246 N CA -0.561 52.471 53.050 -0.030 0.000 0.883 246 N CB 3.464 41.927 38.487 -0.041 0.000 1.465 246 N HN 0.561 8.844 8.380 -0.161 0.000 0.493 247 S N 3.194 118.905 115.700 0.018 0.000 2.579 247 S HA 0.551 nan 4.470 nan 0.000 0.272 247 S C -2.376 172.262 174.600 0.063 0.000 1.141 247 S CA -1.015 57.185 58.200 0.001 0.000 0.843 247 S CB 2.793 65.986 63.200 -0.013 0.000 1.122 247 S HN 0.540 8.786 8.310 0.068 0.105 0.468 248 N N 2.992 121.677 118.700 -0.024 0.000 2.159 248 N HA 0.373 nan 4.740 nan 0.000 0.217 248 N C -1.242 174.082 175.510 -0.308 0.000 1.223 248 N CA -1.756 51.266 53.050 -0.048 0.000 0.896 248 N CB 2.692 41.146 38.487 -0.054 0.000 1.064 248 N HN -0.053 8.275 8.380 -0.087 0.000 0.518 249 G N -1.604 106.872 108.800 -0.540 0.000 2.333 249 G HA2 -0.112 nan 3.960 nan 0.000 0.330 249 G HA3 -0.112 nan 3.960 nan 0.000 0.330 249 G C -2.064 172.391 174.900 -0.742 0.000 1.465 249 G CA -0.024 44.455 45.100 -1.035 0.000 0.996 249 G HN -0.353 7.760 8.290 -0.295 0.000 0.655 250 N N -5.044 112.915 118.700 -1.235 0.000 2.828 250 N HA -0.466 nan 4.740 nan 0.000 0.248 250 N C -0.903 174.360 175.510 -0.413 0.000 1.044 250 N CA 1.697 54.121 53.050 -1.043 0.000 0.851 250 N CB -0.635 37.481 38.487 -0.617 0.000 1.136 250 N HN 0.424 7.689 8.380 -1.859 0.000 0.572 251 L N -0.923 120.158 121.223 -0.236 0.000 2.426 251 L HA 0.204 nan 4.340 nan 0.000 0.271 251 L C -1.632 175.206 176.870 -0.052 0.000 1.169 251 L CA 0.965 55.741 54.840 -0.106 0.000 0.836 251 L CB 0.938 42.928 42.059 -0.116 0.000 1.112 251 L HN -0.831 7.198 8.230 -0.236 0.060 0.465 252 I N 6.142 126.704 120.570 -0.013 0.000 2.405 252 I HA 0.270 nan 4.170 nan 0.000 0.280 252 I C -1.621 174.508 176.117 0.021 0.000 1.027 252 I CA -2.429 58.882 61.300 0.020 0.000 1.161 252 I CB -1.056 36.982 38.000 0.063 0.000 1.300 252 I HN 0.016 8.252 8.210 0.045 0.000 0.463 253 A N 8.399 131.129 122.820 -0.150 0.000 2.304 253 A HA 0.531 nan 4.320 nan 0.000 0.271 253 A C -2.685 174.878 177.584 -0.034 0.000 1.091 253 A CA -2.629 49.250 52.037 -0.264 0.000 0.812 253 A CB 0.021 18.493 19.000 -0.880 0.000 1.056 253 A HN 0.664 8.695 8.150 -0.198 0.000 0.489 254 P HA 0.278 nan 4.420 nan 0.000 0.276 254 P C -0.743 176.696 177.300 0.232 0.000 1.244 254 P CA -0.240 62.982 63.100 0.203 0.000 0.801 254 P CB 0.870 32.759 31.700 0.314 0.000 1.006 255 R N -1.984 118.798 120.500 0.471 0.000 2.397 255 R HA 0.225 nan 4.340 nan 0.000 0.241 255 R C -0.660 176.025 176.300 0.642 0.000 0.914 255 R CA -0.243 56.199 56.100 0.570 0.000 1.071 255 R CB 1.086 31.694 30.300 0.514 0.000 1.116 255 R HN -0.140 8.444 8.270 0.523 0.000 0.524 256 G N -2.496 106.714 108.800 0.683 0.000 2.356 256 G HA2 0.045 nan 3.960 nan 0.000 0.266 256 G HA3 0.045 nan 3.960 nan 0.000 0.266 256 G C -2.999 172.045 174.900 0.240 0.000 1.312 256 G CA 0.066 45.367 45.100 0.335 0.000 0.922 256 G HN -0.531 8.166 8.290 0.764 0.052 0.480 257 Y N -4.711 115.352 120.300 -0.396 0.000 2.602 257 Y HA 0.978 nan 4.550 nan 0.000 0.342 257 Y C -2.008 173.686 175.900 -0.344 0.000 1.029 257 Y CA -3.570 54.321 58.100 -0.348 0.000 1.080 257 Y CB 2.423 40.564 38.460 -0.532 0.000 1.284 257 Y HN -0.241 7.490 8.280 -0.914 0.000 0.485 258 F N 0.281 120.373 119.950 0.236 0.000 2.397 258 F HA 0.536 nan 4.527 nan 0.000 0.331 258 F C -0.605 175.337 175.800 0.237 0.000 1.090 258 F CA -0.974 57.149 58.000 0.206 0.000 1.065 258 F CB 2.502 41.621 39.000 0.198 0.000 1.184 258 F HN 0.458 9.059 8.300 0.502 0.000 0.499 259 K N 0.311 120.887 120.400 0.294 0.000 2.110 259 K HA 0.560 nan 4.320 nan 0.000 0.263 259 K C -0.826 175.846 176.600 0.120 0.000 0.975 259 K CA -1.432 54.985 56.287 0.218 0.000 0.895 259 K CB 1.133 33.606 32.500 -0.045 0.000 1.060 259 K HN 0.009 8.388 8.250 0.214 0.000 0.448 260 M N 2.943 122.606 119.600 0.103 0.000 2.238 260 M HA 0.153 nan 4.480 nan 0.000 0.350 260 M C -0.702 175.598 176.300 -0.000 0.000 1.138 260 M CA -0.186 55.143 55.300 0.047 0.000 1.040 260 M CB 1.451 34.092 32.600 0.068 0.000 1.639 260 M HN -0.304 8.079 8.290 0.156 0.000 0.451 261 R N 1.499 121.972 120.500 -0.046 0.000 3.006 261 R HA 0.462 nan 4.340 nan 0.000 0.235 261 R C -0.852 175.420 176.300 -0.046 0.000 1.362 261 R CA -1.562 54.506 56.100 -0.053 0.000 1.067 261 R CB 1.541 31.788 30.300 -0.088 0.000 1.396 261 R HN -0.070 8.160 8.270 -0.067 0.000 0.504 262 T N 1.162 115.693 114.554 -0.038 0.000 2.809 262 T HA 0.325 nan 4.350 nan 0.000 0.284 262 T C -0.990 173.690 174.700 -0.033 0.000 0.992 262 T CA -0.196 61.889 62.100 -0.026 0.000 0.957 262 T CB 0.523 69.386 68.868 -0.008 0.000 0.942 262 T HN 0.124 8.342 8.240 -0.038 0.000 0.439 263 G N 3.908 112.690 108.800 -0.031 0.000 2.634 263 G HA2 0.284 nan 3.960 nan 0.000 0.309 263 G HA3 0.284 nan 3.960 nan 0.000 0.309 263 G C -1.711 173.190 174.900 0.002 0.000 1.299 263 G CA 0.406 45.492 45.100 -0.024 0.000 0.798 263 G HN 0.042 8.317 8.290 -0.026 0.000 0.490 264 K N -1.109 119.309 120.400 0.029 0.000 2.520 264 K HA 0.121 nan 4.320 nan 0.000 0.205 264 K C -0.253 176.454 176.600 0.178 0.000 1.035 264 K CA 0.129 56.457 56.287 0.069 0.000 1.188 264 K CB -0.731 31.806 32.500 0.061 0.000 0.894 264 K HN 0.330 8.595 8.250 0.025 0.000 0.497 265 S N 0.471 116.236 115.700 0.109 0.000 2.610 265 S HA 0.118 nan 4.470 nan 0.000 0.273 265 S C -0.805 173.925 174.600 0.215 0.000 1.274 265 S CA 0.184 58.466 58.200 0.137 0.000 1.023 265 S CB 1.027 64.170 63.200 -0.095 0.000 0.962 265 S HN -0.447 7.806 8.310 0.037 0.079 0.523 266 S N 0.398 116.256 115.700 0.263 0.000 2.757 266 S HA 0.300 nan 4.470 nan 0.000 0.285 266 S C -2.464 172.229 174.600 0.154 0.000 1.196 266 S CA -0.988 57.337 58.200 0.208 0.000 0.856 266 S CB 1.917 65.271 63.200 0.257 0.000 1.212 266 S HN 0.233 8.689 8.310 0.243 0.000 0.516 267 I N -0.343 120.258 120.570 0.051 0.000 2.828 267 I HA 0.703 nan 4.170 nan 0.000 0.302 267 I C -2.270 173.836 176.117 -0.018 0.000 1.101 267 I CA -2.010 59.276 61.300 -0.022 0.000 1.031 267 I CB 3.970 41.897 38.000 -0.121 0.000 1.231 267 I HN -0.073 8.170 8.210 0.055 0.000 0.427 268 M N 6.768 126.356 119.600 -0.020 0.000 2.371 268 M HA 0.379 nan 4.480 nan 0.000 0.287 268 M C -2.389 173.904 176.300 -0.011 0.000 1.149 268 M CA -0.651 54.641 55.300 -0.014 0.000 0.929 268 M CB 4.314 36.902 32.600 -0.021 0.000 1.683 268 M HN 0.815 9.102 8.290 -0.006 0.000 0.470 269 R N 4.340 124.834 120.500 -0.010 0.000 2.221 269 R HA 0.565 nan 4.340 nan 0.000 0.327 269 R C -1.394 174.902 176.300 -0.007 0.000 1.033 269 R CA 0.025 56.121 56.100 -0.007 0.000 0.887 269 R CB 1.004 31.299 30.300 -0.009 0.000 1.057 269 R HN 0.358 8.622 8.270 -0.009 0.000 0.455 270 S N 3.300 118.995 115.700 -0.007 0.000 2.548 270 S HA 0.154 nan 4.470 nan 0.000 0.278 270 S C -1.422 173.175 174.600 -0.005 0.000 1.150 270 S CA -0.629 57.568 58.200 -0.005 0.000 0.907 270 S CB 1.935 65.131 63.200 -0.007 0.000 1.108 270 S HN 0.349 8.654 8.310 -0.008 0.000 0.459 271 D N 6.486 126.886 120.400 0.001 0.000 2.368 271 D HA 0.121 nan 4.640 nan 0.000 0.218 271 D C -0.210 176.092 176.300 0.004 0.000 1.112 271 D CA 0.140 54.142 54.000 0.003 0.000 0.834 271 D CB 0.224 41.029 40.800 0.008 0.000 0.953 271 D HN 0.342 8.714 8.370 0.003 0.000 0.505 272 A N 1.747 124.569 122.820 0.003 0.000 2.445 272 A HA 0.129 nan 4.320 nan 0.000 0.242 272 A C -1.990 175.596 177.584 0.002 0.000 1.075 272 A CA -1.047 50.993 52.037 0.006 0.000 0.777 272 A CB -0.400 18.606 19.000 0.010 0.000 1.013 272 A HN -0.482 7.606 8.150 0.002 0.063 0.493 273 P HA 0.064 nan 4.420 nan 0.000 0.271 273 P C -1.342 175.960 177.300 0.002 0.000 1.216 273 P CA 0.152 63.254 63.100 0.003 0.000 0.776 273 P CB 0.530 32.233 31.700 0.006 0.000 0.881 274 I N 1.419 121.988 120.570 -0.002 0.000 2.612 274 I HA 0.395 nan 4.170 nan 0.000 0.295 274 I C -0.503 175.616 176.117 0.004 0.000 1.011 274 I CA 0.230 61.530 61.300 -0.001 0.000 1.326 274 I CB 1.509 39.503 38.000 -0.010 0.000 1.427 274 I HN 0.088 8.295 8.210 -0.005 0.000 0.537 275 D N 5.051 125.455 120.400 0.008 0.000 2.626 275 D HA 0.245 nan 4.640 nan 0.000 0.278 275 D C -2.076 174.229 176.300 0.009 0.000 1.211 275 D CA -1.778 52.227 54.000 0.008 0.000 0.903 275 D CB 4.231 45.038 40.800 0.011 0.000 1.408 275 D HN 0.318 8.694 8.370 0.011 0.000 0.454 276 T N 1.541 116.100 114.554 0.008 0.000 2.756 276 T HA 0.539 nan 4.350 nan 0.000 0.290 276 T C -0.816 173.888 174.700 0.008 0.000 0.985 276 T CA -0.334 61.770 62.100 0.007 0.000 0.955 276 T CB -0.376 68.495 68.868 0.004 0.000 0.930 276 T HN 0.115 8.360 8.240 0.007 0.000 0.451 277 c N 3.901 122.507 118.600 0.009 0.000 3.045 277 c HA 0.282 nan 4.570 nan 0.000 0.338 277 c C -2.365 171.730 174.090 0.008 0.000 1.267 277 c CA -1.423 54.911 56.329 0.009 0.000 1.177 277 c CB 2.411 44.929 42.510 0.013 0.000 1.380 277 c HN 0.135 8.551 8.230 0.009 -0.180 0.469 278 I N -2.708 117.865 120.570 0.004 0.000 2.404 278 I HA 0.596 nan 4.170 nan 0.000 0.293 278 I C -1.812 174.310 176.117 0.008 0.000 0.992 278 I CA -1.698 59.601 61.300 -0.002 0.000 1.149 278 I CB 2.273 40.264 38.000 -0.015 0.000 1.315 278 I HN -0.003 8.211 8.210 0.005 0.000 0.446 279 S N 5.007 120.718 115.700 0.018 0.000 2.543 279 S HA 0.252 nan 4.470 nan 0.000 0.271 279 S C -1.555 173.085 174.600 0.067 0.000 1.148 279 S CA -0.569 57.656 58.200 0.043 0.000 0.914 279 S CB 1.945 65.182 63.200 0.061 0.000 1.096 279 S HN 0.583 8.799 8.310 0.011 0.101 0.471 280 E N 5.327 125.573 120.200 0.078 0.000 2.250 280 E HA 0.060 nan 4.350 nan 0.000 0.192 280 E C -0.654 176.096 176.600 0.250 0.000 0.986 280 E CA 1.942 58.429 56.400 0.145 0.000 0.849 280 E CB 0.969 30.721 29.700 0.088 0.000 0.797 280 E HN 0.500 8.895 8.360 0.059 0.000 0.482 281 c N -0.216 118.478 118.600 0.156 0.000 2.273 281 c HA 0.583 nan 4.570 nan 0.000 0.328 281 c C -1.333 172.843 174.090 0.143 0.000 1.275 281 c CA -1.804 54.605 56.329 0.133 0.000 1.704 281 c CB -0.307 42.254 42.510 0.085 0.000 2.326 281 c HN -0.624 7.677 8.230 0.118 0.000 0.517 282 I N 9.802 130.470 120.570 0.164 0.000 2.441 282 I HA 0.422 nan 4.170 nan 0.000 0.295 282 I C -1.630 174.552 176.117 0.109 0.000 0.994 282 I CA -0.968 60.414 61.300 0.137 0.000 1.144 282 I CB 3.412 41.502 38.000 0.150 0.000 1.314 282 I HN 0.747 9.065 8.210 0.180 0.000 0.445 283 T N 7.622 122.224 114.554 0.080 0.000 2.887 283 T HA 0.525 nan 4.350 nan 0.000 0.288 283 T C -1.388 173.338 174.700 0.043 0.000 1.021 283 T CA -2.714 59.423 62.100 0.062 0.000 1.000 283 T CB 1.563 70.471 68.868 0.066 0.000 1.034 283 T HN -0.192 8.092 8.240 0.074 0.000 0.467 284 P HA -0.050 nan 4.420 nan 0.000 0.225 284 P C 0.189 177.501 177.300 0.019 0.000 1.148 284 P CA 1.868 64.978 63.100 0.017 0.000 0.779 284 P CB 0.150 31.854 31.700 0.007 0.000 0.780 285 N N -1.780 116.937 118.700 0.027 0.000 2.461 285 N HA -0.044 nan 4.740 nan 0.000 0.188 285 N C -0.101 175.428 175.510 0.031 0.000 1.134 285 N CA 0.401 53.468 53.050 0.029 0.000 0.878 285 N CB 0.221 38.730 38.487 0.037 0.000 0.972 285 N HN 0.189 8.570 8.380 0.031 0.017 0.456 286 G N -1.792 107.028 108.800 0.034 0.000 2.440 286 G HA2 -0.253 nan 3.960 nan 0.000 0.684 286 G HA3 -0.253 nan 3.960 nan 0.000 0.684 286 G C -1.468 173.461 174.900 0.048 0.000 1.309 286 G CA -0.765 44.357 45.100 0.036 0.000 0.931 286 G HN -0.135 7.999 8.290 0.035 0.178 0.612 287 S N 1.543 117.274 115.700 0.051 0.000 2.593 287 S HA 0.601 nan 4.470 nan 0.000 0.269 287 S C -0.402 174.231 174.600 0.056 0.000 1.334 287 S CA 1.597 59.835 58.200 0.063 0.000 1.015 287 S CB 0.826 64.065 63.200 0.066 0.000 0.912 287 S HN 0.391 8.622 8.310 0.046 0.106 0.541 288 I N -4.447 116.160 120.570 0.061 0.000 2.730 288 I HA 0.745 nan 4.170 nan 0.000 0.298 288 I C -2.569 173.577 176.117 0.048 0.000 1.089 288 I CA -4.137 57.195 61.300 0.053 0.000 1.041 288 I CB 2.412 40.447 38.000 0.059 0.000 1.235 288 I HN -0.288 7.964 8.210 0.071 0.000 0.423 289 P HA 0.035 nan 4.420 nan 0.000 0.275 289 P C -1.155 176.160 177.300 0.025 0.000 1.228 289 P CA 0.042 63.160 63.100 0.029 0.000 0.786 289 P CB 0.450 32.163 31.700 0.022 0.000 0.927 290 N N 0.017 118.728 118.700 0.018 0.000 2.458 290 N HA 0.001 nan 4.740 nan 0.000 0.274 290 N C -0.618 174.885 175.510 -0.012 0.000 1.242 290 N CA -0.606 52.447 53.050 0.007 0.000 0.904 290 N CB -0.906 37.587 38.487 0.011 0.000 1.206 290 N HN 0.313 8.704 8.380 0.017 0.000 0.510 291 D N -3.524 116.870 120.400 -0.010 0.000 2.183 291 D HA -0.115 nan 4.640 nan 0.000 0.205 291 D C 0.331 176.609 176.300 -0.036 0.000 0.962 291 D CA 0.949 54.937 54.000 -0.019 0.000 0.849 291 D CB 0.077 40.871 40.800 -0.009 0.000 0.978 291 D HN 0.161 8.461 8.370 -0.000 0.069 0.488 292 K N -0.151 120.230 120.400 -0.032 0.000 2.202 292 K HA 0.170 nan 4.320 nan 0.000 0.264 292 K C -1.094 175.432 176.600 -0.125 0.000 1.010 292 K CA -1.367 54.891 56.287 -0.050 0.000 0.940 292 K CB 0.409 32.905 32.500 -0.006 0.000 0.983 292 K HN -0.261 7.980 8.250 -0.015 0.000 0.475 293 P HA 0.050 nan 4.420 nan 0.000 0.225 293 P C -1.194 175.694 177.300 -0.687 0.000 1.156 293 P CA 1.257 64.022 63.100 -0.560 0.000 0.787 293 P CB 0.755 31.963 31.700 -0.821 0.000 0.802 294 F N -2.875 117.068 119.950 -0.012 0.000 2.631 294 F HA 0.703 nan 4.527 nan 0.000 0.328 294 F C -2.081 173.702 175.800 -0.028 0.000 1.067 294 F CA -1.882 56.103 58.000 -0.025 0.000 0.969 294 F CB 3.641 42.612 39.000 -0.048 0.000 1.332 294 F HN -0.401 7.827 8.300 -0.069 0.031 0.490 295 Q N -1.738 118.152 119.800 0.149 0.000 2.462 295 Q HA 0.494 nan 4.340 nan 0.000 0.285 295 Q C -2.102 173.874 176.000 -0.040 0.000 1.035 295 Q CA -0.950 54.897 55.803 0.073 0.000 0.799 295 Q CB 3.210 32.012 28.738 0.107 0.000 1.452 295 Q HN 0.706 9.071 8.270 0.159 0.000 0.404 296 N N 1.020 119.703 118.700 -0.027 0.000 2.240 296 N HA 0.182 nan 4.740 nan 0.000 0.240 296 N C -0.062 175.522 175.510 0.123 0.000 1.277 296 N CA -0.276 52.708 53.050 -0.111 0.000 0.873 296 N CB 1.478 39.892 38.487 -0.121 0.000 1.222 296 N HN 0.247 8.644 8.380 0.028 0.000 0.507 297 V N 0.662 120.680 119.914 0.174 0.000 2.273 297 V HA -0.070 nan 4.120 nan 0.000 0.242 297 V C -0.144 176.076 176.094 0.211 0.000 1.035 297 V CA 3.078 65.474 62.300 0.161 0.000 1.013 297 V CB 0.567 32.458 31.823 0.115 0.000 0.652 297 V HN 0.356 8.863 8.190 0.169 -0.215 0.452 298 N N -2.829 116.017 118.700 0.242 0.000 2.504 298 N HA 0.014 nan 4.740 nan 0.000 0.268 298 N C -1.811 173.630 175.510 -0.115 0.000 1.184 298 N CA -0.480 52.610 53.050 0.066 0.000 0.875 298 N CB 2.589 41.092 38.487 0.025 0.000 1.630 298 N HN -0.496 8.341 8.380 0.299 -0.278 0.486 299 K N 0.648 120.717 120.400 -0.552 0.000 2.525 299 K HA -0.048 nan 4.320 nan 0.000 0.192 299 K C -0.428 176.035 176.600 -0.229 0.000 1.029 299 K CA 1.052 56.938 56.287 -0.669 0.000 1.029 299 K CB 0.064 32.072 32.500 -0.819 0.000 0.814 299 K HN 0.302 8.271 8.250 -0.468 0.000 0.503 300 I N 2.484 122.978 120.570 -0.128 0.000 2.336 300 I HA -0.030 nan 4.170 nan 0.000 0.292 300 I C -1.466 174.656 176.117 0.008 0.000 0.991 300 I CA -0.188 61.085 61.300 -0.045 0.000 1.227 300 I CB 0.815 38.792 38.000 -0.037 0.000 1.366 300 I HN -0.439 7.913 8.210 -0.131 -0.221 0.466 301 T N 3.377 117.951 114.554 0.034 0.000 2.868 301 T HA 0.360 nan 4.350 nan 0.000 0.306 301 T C -2.410 172.349 174.700 0.098 0.000 1.224 301 T CA -1.857 60.282 62.100 0.066 0.000 1.012 301 T CB 2.789 71.690 68.868 0.055 0.000 1.221 301 T HN -0.034 8.222 8.240 0.027 0.000 0.499 302 Y N 2.788 123.073 120.300 -0.024 0.000 2.421 302 Y HA 0.313 nan 4.550 nan 0.000 0.339 302 Y C -1.471 174.371 175.900 -0.097 0.000 0.996 302 Y CA -0.286 57.773 58.100 -0.069 0.000 1.046 302 Y CB 2.797 41.200 38.460 -0.095 0.000 1.226 302 Y HN 0.636 9.011 8.280 0.157 0.000 0.445 303 G N 6.037 114.454 108.800 -0.639 0.000 2.526 303 G HA2 -0.284 nan 3.960 nan 0.000 0.250 303 G HA3 -0.284 nan 3.960 nan 0.000 0.250 303 G C -2.130 172.703 174.900 -0.112 0.000 1.289 303 G CA -0.581 44.308 45.100 -0.352 0.000 0.947 303 G HN 0.061 7.916 8.290 -0.724 0.000 0.517 304 A N 1.789 124.613 122.820 0.006 0.000 2.666 304 A HA 0.149 nan 4.320 nan 0.000 0.301 304 A C -0.873 176.720 177.584 0.015 0.000 1.470 304 A CA 0.132 52.171 52.037 0.004 0.000 1.159 304 A CB -0.845 18.168 19.000 0.020 0.000 1.116 304 A HN 0.117 8.319 8.150 0.087 0.000 0.548 305 c N 3.821 122.425 118.600 0.007 0.000 2.562 305 c HA 0.365 nan 4.570 nan 0.000 0.332 305 c C -2.493 171.610 174.090 0.021 0.000 1.201 305 c CA -2.843 53.502 56.329 0.027 0.000 1.803 305 c CB 0.882 43.417 42.510 0.043 0.000 2.328 305 c HN -0.152 8.073 8.230 -0.009 0.000 0.500 306 P HA 0.044 nan 4.420 nan 0.000 0.272 306 P C -1.710 175.635 177.300 0.074 0.000 1.230 306 P CA -0.464 62.641 63.100 0.008 0.000 0.788 306 P CB 0.649 32.354 31.700 0.009 0.000 0.949 307 K N 0.996 121.456 120.400 0.099 0.000 2.368 307 K HA 0.001 nan 4.320 nan 0.000 0.282 307 K C -0.034 176.721 176.600 0.257 0.000 1.035 307 K CA 0.250 56.656 56.287 0.199 0.000 0.973 307 K CB 0.757 33.419 32.500 0.271 0.000 0.957 307 K HN 0.009 8.270 8.250 0.018 0.000 0.474 308 Y N 3.014 123.384 120.300 0.118 0.000 2.425 308 Y HA 0.167 nan 4.550 nan 0.000 0.331 308 Y C -1.189 174.755 175.900 0.072 0.000 1.157 308 Y CA 1.086 59.240 58.100 0.090 0.000 1.372 308 Y CB 0.722 39.215 38.460 0.054 0.000 1.253 308 Y HN -0.207 8.256 8.280 0.305 0.000 0.536 309 V N 6.899 126.406 119.914 -0.680 0.000 3.040 309 V HA 0.261 nan 4.120 nan 0.000 0.312 309 V C -1.134 174.568 176.094 -0.653 0.000 1.115 309 V CA -1.227 60.787 62.300 -0.477 0.000 0.998 309 V CB 3.632 35.255 31.823 -0.332 0.000 1.042 309 V HN 0.174 7.760 8.190 -1.006 0.000 0.433 310 K N 0.947 121.157 120.400 -0.317 0.000 2.167 310 K HA -0.113 nan 4.320 nan 0.000 0.203 310 K C -0.707 175.787 176.600 -0.177 0.000 1.052 310 K CA 1.710 57.882 56.287 -0.191 0.000 0.956 310 K CB 0.197 32.655 32.500 -0.069 0.000 0.735 310 K HN 0.535 8.649 8.250 -0.227 0.000 0.451 311 Q N -0.967 118.722 119.800 -0.184 0.000 2.364 311 Q HA -0.074 nan 4.340 nan 0.000 0.267 311 Q C -0.853 175.078 176.000 -0.115 0.000 0.999 311 Q CA 0.728 56.451 55.803 -0.133 0.000 0.886 311 Q CB 0.509 29.164 28.738 -0.138 0.000 1.243 311 Q HN -0.430 7.686 8.270 -0.220 0.022 0.415 312 N N -2.458 116.201 118.700 -0.069 0.000 2.282 312 N HA -0.067 nan 4.740 nan 0.000 0.185 312 N C -1.268 174.225 175.510 -0.027 0.000 1.099 312 N CA 0.354 53.377 53.050 -0.045 0.000 0.878 312 N CB 0.793 39.266 38.487 -0.023 0.000 0.993 312 N HN 0.087 8.433 8.380 -0.057 0.000 0.481 313 T N -0.824 113.712 114.554 -0.030 0.000 2.993 313 T HA 0.308 nan 4.350 nan 0.000 0.312 313 T C -2.518 172.171 174.700 -0.019 0.000 1.115 313 T CA -0.426 61.666 62.100 -0.013 0.000 1.027 313 T CB 1.302 70.166 68.868 -0.007 0.000 1.116 313 T HN -0.897 7.318 8.240 -0.042 0.000 0.464 314 L N 5.658 126.882 121.223 0.001 0.000 2.491 314 L HA 0.477 nan 4.340 nan 0.000 0.267 314 L C -1.958 174.929 176.870 0.029 0.000 0.971 314 L CA -0.181 54.661 54.840 0.003 0.000 0.857 314 L CB 3.960 46.014 42.059 -0.007 0.000 1.226 314 L HN 0.764 9.382 8.230 0.018 -0.376 0.408 315 K N 3.689 124.100 120.400 0.018 0.000 2.213 315 K HA 0.613 nan 4.320 nan 0.000 0.270 315 K C -1.279 175.336 176.600 0.025 0.000 1.002 315 K CA -1.289 55.012 56.287 0.023 0.000 0.868 315 K CB 1.342 33.850 32.500 0.014 0.000 1.093 315 K HN -0.002 8.253 8.250 0.008 0.000 0.454 316 L N 5.768 127.010 121.223 0.032 0.000 2.261 316 L HA 0.112 nan 4.340 nan 0.000 0.289 316 L C -1.649 175.235 176.870 0.023 0.000 1.059 316 L CA -1.488 53.370 54.840 0.031 0.000 0.816 316 L CB 1.850 43.932 42.059 0.038 0.000 1.191 316 L HN 0.782 9.034 8.230 0.035 0.000 0.431 317 A N 6.836 129.667 122.820 0.019 0.000 2.520 317 A HA -0.029 nan 4.320 nan 0.000 0.245 317 A C -0.287 177.308 177.584 0.019 0.000 1.072 317 A CA 0.865 52.912 52.037 0.017 0.000 0.761 317 A CB 0.204 19.212 19.000 0.014 0.000 1.004 317 A HN 0.312 8.473 8.150 0.018 0.000 0.499 318 T N -1.502 113.065 114.554 0.022 0.000 3.415 318 T HA 0.255 nan 4.350 nan 0.000 0.282 318 T C -0.419 174.302 174.700 0.034 0.000 1.007 318 T CA -0.994 61.121 62.100 0.024 0.000 0.958 318 T CB 0.027 68.909 68.868 0.023 0.000 1.171 318 T HN 0.456 8.596 8.240 0.023 0.114 0.500 319 G N 1.632 110.455 108.800 0.038 0.000 2.576 319 G HA2 0.164 nan 3.960 nan 0.000 0.290 319 G HA3 0.164 nan 3.960 nan 0.000 0.290 319 G C -1.691 173.241 174.900 0.053 0.000 1.442 319 G CA 0.124 45.262 45.100 0.064 0.000 0.792 319 G HN -0.791 7.458 8.290 0.029 0.058 0.491 320 M N -2.470 117.175 119.600 0.075 0.000 2.061 320 M HA 0.054 nan 4.480 nan 0.000 0.266 320 M C -0.855 175.462 176.300 0.028 0.000 1.284 320 M CA 1.189 56.510 55.300 0.036 0.000 1.112 320 M CB 1.079 33.694 32.600 0.026 0.000 1.365 320 M HN 0.123 8.483 8.290 0.117 0.000 0.453 321 R N -1.414 119.082 120.500 -0.006 0.000 2.491 321 R HA -0.163 nan 4.340 nan 0.000 0.283 321 R C -0.789 175.529 176.300 0.030 0.000 1.072 321 R CA 0.475 56.577 56.100 0.003 0.000 1.048 321 R CB 0.610 30.902 30.300 -0.013 0.000 0.983 321 R HN 0.154 8.401 8.270 -0.038 0.000 0.450 322 N N 5.096 123.809 118.700 0.023 0.000 2.406 322 N HA -0.056 nan 4.740 nan 0.000 0.251 322 N C -0.972 174.564 175.510 0.042 0.000 1.069 322 N CA 0.335 53.398 53.050 0.022 0.000 0.947 322 N CB 0.417 38.898 38.487 -0.009 0.000 1.111 322 N HN -0.072 8.214 8.380 0.013 0.102 0.497 323 V N 6.585 126.551 119.914 0.087 0.000 2.266 323 V HA 0.333 nan 4.120 nan 0.000 0.266 323 V C -1.188 174.931 176.094 0.042 0.000 1.036 323 V CA -2.993 59.353 62.300 0.077 0.000 0.828 323 V CB -0.565 31.338 31.823 0.134 0.000 1.081 323 V HN -0.048 8.227 8.190 0.141 0.000 0.449 324 P HA 0.091 nan 4.420 nan 0.000 0.273 324 P C -0.693 176.600 177.300 -0.012 0.000 1.250 324 P CA -0.402 62.692 63.100 -0.010 0.000 0.793 324 P CB 1.105 32.796 31.700 -0.014 0.000 1.011 325 E N 0.830 121.017 120.200 -0.020 0.000 2.051 325 E HA -0.211 nan 4.350 nan 0.000 0.189 325 E C 0.610 177.203 176.600 -0.012 0.000 0.979 325 E CA 1.761 58.149 56.400 -0.019 0.000 0.803 325 E CB -0.075 29.611 29.700 -0.023 0.000 0.761 325 E HN 0.144 8.489 8.360 -0.024 0.000 0.451 326 K N -0.675 119.718 120.400 -0.012 0.000 2.189 326 K HA 0.003 nan 4.320 nan 0.000 0.218 326 K C -0.042 176.554 176.600 -0.006 0.000 1.031 326 K CA 1.461 57.743 56.287 -0.008 0.000 0.962 326 K CB 0.864 33.359 32.500 -0.009 0.000 1.005 326 K HN -0.249 7.993 8.250 -0.014 0.000 0.459 327 Q N -2.237 117.559 119.800 -0.007 0.000 2.841 327 Q HA 0.145 nan 4.340 nan 0.000 0.309 327 Q C -1.813 174.183 176.000 -0.007 0.000 0.868 327 Q CA -0.519 55.281 55.803 -0.005 0.000 0.760 327 Q CB 2.717 31.453 28.738 -0.004 0.000 1.454 327 Q HN -0.128 8.137 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