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 3hmg_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 PWVRGQSSRI 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 0.920 121.320 120.400 0.000 0.000 2.398 2 D HA 0.331 4.971 4.640 0.001 0.000 0.264 2 D C -0.293 176.007 176.300 0.000 0.000 1.263 2 D CA -0.201 53.799 54.000 0.000 0.000 1.037 2 D CB 0.594 41.394 40.800 0.000 0.000 1.101 2 D HN 0.125 nan 8.370 nan 0.000 0.551 3 L N 1.007 122.230 121.223 0.000 0.000 2.344 3 L HA 0.354 4.695 4.340 0.001 0.000 0.272 3 L C -1.894 174.976 176.870 0.000 0.000 1.035 3 L CA -1.345 53.495 54.840 0.000 0.000 0.807 3 L CB 0.985 43.044 42.059 0.000 0.000 1.237 3 L HN 0.262 nan 8.230 nan 0.000 0.442 4 P HA 0.113 nan 4.420 nan 0.000 0.258 4 P C -0.260 177.040 177.300 0.000 0.000 1.172 4 P CA -0.042 63.058 63.100 0.000 0.000 0.762 4 P CB 0.008 31.708 31.700 0.000 0.000 0.764 5 G N 2.721 111.521 108.800 0.000 0.000 2.537 5 G HA2 0.151 4.111 3.960 0.001 0.000 0.273 5 G HA3 0.151 4.111 3.960 0.001 0.000 0.273 5 G C 0.882 175.782 174.900 0.000 0.000 1.189 5 G CA -0.638 44.462 45.100 0.000 0.000 0.881 5 G HN 0.620 nan 8.290 nan 0.000 0.535 6 N N -0.624 118.076 118.700 0.000 0.000 2.236 6 N HA 0.026 4.766 4.740 0.001 0.000 0.196 6 N C -0.458 175.052 175.510 0.000 0.000 1.114 6 N CA -0.105 52.945 53.050 0.000 0.000 0.859 6 N CB 0.695 39.182 38.487 0.000 0.000 0.982 6 N HN 0.419 nan 8.380 nan 0.000 0.493 7 D N 1.003 121.403 120.400 0.000 0.000 2.342 7 D HA 0.273 4.914 4.640 0.001 0.000 0.243 7 D C -1.182 175.118 176.300 0.000 0.000 1.019 7 D CA -0.578 53.422 54.000 0.000 0.000 0.864 7 D CB 1.174 41.974 40.800 0.000 0.000 1.315 7 D HN 0.239 nan 8.370 nan 0.000 0.468 8 N N 1.253 119.953 118.700 0.000 0.000 2.519 8 N HA 0.383 5.124 4.740 0.001 0.000 0.286 8 N C -1.445 174.065 175.510 0.000 0.000 1.079 8 N CA -0.617 52.434 53.050 0.000 0.000 0.878 8 N CB 1.375 39.862 38.487 0.000 0.000 1.375 8 N HN 0.365 nan 8.380 nan 0.000 0.514 9 S N 0.773 116.473 115.700 0.000 0.000 2.688 9 S HA 0.764 5.234 4.470 0.001 0.000 0.275 9 S C -0.384 174.216 174.600 0.000 0.000 1.175 9 S CA -0.648 57.553 58.200 0.000 0.000 0.818 9 S CB 1.589 64.789 63.200 0.000 0.000 1.157 9 S HN 0.758 nan 8.310 nan 0.000 0.482 10 T N -2.216 112.338 114.554 0.000 0.000 2.831 10 T HA 0.951 5.301 4.350 0.001 0.000 0.287 10 T C -0.386 174.314 174.700 0.000 0.000 1.070 10 T CA -0.570 61.531 62.100 0.000 0.000 1.010 10 T CB 1.187 70.055 68.868 0.000 0.000 1.264 10 T HN 1.724 nan 8.240 nan 0.000 0.532 11 A N 0.091 122.911 122.820 0.000 0.000 2.569 11 A HA 0.839 5.159 4.320 0.001 0.000 0.290 11 A C -0.663 176.921 177.584 0.000 0.000 1.136 11 A CA -0.933 51.104 52.037 0.000 0.000 0.710 11 A CB 1.505 20.505 19.000 0.000 0.000 1.303 11 A HN 0.914 nan 8.150 nan 0.000 0.413 12 T N 1.509 116.063 114.554 -0.000 0.000 2.841 12 T HA 0.579 4.930 4.350 0.001 0.000 0.285 12 T C -0.990 173.710 174.700 -0.000 0.000 0.991 12 T CA -0.274 61.826 62.100 -0.000 0.000 0.966 12 T CB 0.955 69.823 68.868 -0.001 0.000 0.962 12 T HN 0.519 nan 8.240 nan 0.000 0.438 13 L N 2.715 123.938 121.223 0.000 0.000 2.362 13 L HA 0.680 5.021 4.340 0.001 0.000 0.275 13 L C -1.135 175.736 176.870 0.001 0.000 0.998 13 L CA -0.613 54.227 54.840 0.000 0.000 0.820 13 L CB 1.252 43.312 42.059 0.001 0.000 1.270 13 L HN 0.778 nan 8.230 nan 0.000 0.415 14 C N 4.922 124.222 119.300 -0.000 0.000 2.482 14 C HA 0.549 5.009 4.460 0.001 0.000 0.317 14 C C -0.070 174.920 174.990 0.001 0.000 1.197 14 C CA -0.834 58.184 59.018 -0.000 0.000 1.432 14 C CB 1.554 29.291 27.740 -0.004 0.000 2.062 14 C HN 0.563 nan 8.230 nan 0.000 0.471 15 L N 2.831 124.058 121.223 0.007 0.000 2.360 15 L HA 0.890 5.230 4.340 0.001 0.000 0.271 15 L C 0.765 177.645 176.870 0.015 0.000 1.057 15 L CA 0.788 55.636 54.840 0.013 0.000 0.803 15 L CB 1.198 43.269 42.059 0.020 0.000 1.207 15 L HN 0.941 nan 8.230 nan 0.000 0.445 16 G N -0.592 108.219 108.800 0.018 0.000 2.600 16 G HA2 0.604 4.565 3.960 0.001 0.000 0.293 16 G HA3 0.604 4.565 3.960 0.001 0.000 0.293 16 G C -1.923 173.002 174.900 0.041 0.000 1.408 16 G CA -0.567 44.528 45.100 -0.008 0.000 0.782 16 G HN 0.765 nan 8.290 nan 0.000 0.482 17 H N -1.724 117.367 119.070 0.034 0.000 2.834 17 H HA 0.787 5.343 4.556 0.001 0.000 0.369 17 H C 0.177 175.585 175.328 0.132 0.000 1.174 17 H CA -0.952 55.126 56.048 0.049 0.000 1.165 17 H CB 1.165 30.963 29.762 0.059 0.000 1.820 17 H HN 0.791 nan 8.280 nan 0.000 0.558 18 H N 0.915 120.064 119.070 0.132 0.000 2.408 18 H HA 0.762 5.318 4.556 0.001 0.000 0.352 18 H C -0.741 174.651 175.328 0.107 0.000 1.607 18 H CA -0.677 55.407 56.048 0.061 0.000 1.445 18 H CB -0.002 29.793 29.762 0.055 0.000 1.664 18 H HN 0.972 nan 8.280 nan 0.000 0.605 19 A N -0.342 122.443 122.820 -0.059 0.000 2.605 19 A HA 0.553 4.873 4.320 0.001 0.000 0.294 19 A C -0.864 176.603 177.584 -0.195 0.000 1.062 19 A CA -0.243 51.716 52.037 -0.131 0.000 0.682 19 A CB 1.032 20.018 19.000 -0.023 0.000 1.278 19 A HN 1.164 nan 8.150 nan 0.000 0.410 20 V N -0.876 118.936 119.914 -0.170 0.000 2.919 20 V HA 0.823 4.944 4.120 0.001 0.000 0.316 20 V C -1.913 174.141 176.094 -0.066 0.000 1.077 20 V CA -1.462 60.763 62.300 -0.124 0.000 0.977 20 V CB 1.625 33.368 31.823 -0.133 0.000 1.039 20 V HN 0.725 nan 8.190 nan 0.000 0.441 21 P HA -0.055 nan 4.420 nan 0.000 0.218 21 P C 0.720 178.006 177.300 -0.024 0.000 1.152 21 P CA 1.480 64.563 63.100 -0.029 0.000 0.826 21 P CB 0.149 31.836 31.700 -0.022 0.000 0.790 22 N N 0.946 119.631 118.700 -0.025 0.000 2.171 22 N HA 0.126 4.866 4.740 0.001 0.000 0.209 22 N C 0.963 176.460 175.510 -0.021 0.000 1.036 22 N CA 1.176 54.214 53.050 -0.019 0.000 1.042 22 N CB -1.330 37.148 38.487 -0.016 0.000 1.280 22 N HN 0.240 nan 8.380 nan 0.000 0.548 23 G N -1.467 107.319 108.800 -0.023 0.000 2.788 23 G HA2 0.003 3.963 3.960 0.001 0.000 0.686 23 G HA3 0.003 3.963 3.960 0.001 0.000 0.686 23 G C -1.154 173.740 174.900 -0.011 0.000 1.147 23 G CA -0.162 44.926 45.100 -0.020 0.000 0.755 23 G HN 0.674 nan 8.290 nan 0.000 0.634 24 T N 3.221 117.771 114.554 -0.007 0.000 2.856 24 T HA 0.639 4.990 4.350 0.001 0.000 0.283 24 T C 0.476 175.175 174.700 -0.001 0.000 1.008 24 T CA -0.847 61.251 62.100 -0.003 0.000 0.997 24 T CB 1.426 70.294 68.868 0.000 0.000 0.992 24 T HN 0.576 nan 8.240 nan 0.000 0.454 25 L N 2.863 124.086 121.223 -0.001 0.000 2.371 25 L HA 0.615 4.955 4.340 0.001 0.000 0.272 25 L C 0.301 177.171 176.870 -0.001 0.000 1.124 25 L CA -0.275 54.564 54.840 -0.001 0.000 0.816 25 L CB 0.539 42.596 42.059 -0.002 0.000 1.129 25 L HN 0.408 nan 8.230 nan 0.000 0.448 26 V N 2.610 122.524 119.914 -0.000 0.000 3.078 26 V HA 0.492 4.612 4.120 0.001 0.000 0.311 26 V C -0.126 175.967 176.094 -0.002 0.000 1.138 26 V CA -1.019 61.281 62.300 0.000 0.000 1.007 26 V CB 2.976 34.801 31.823 0.003 0.000 1.045 26 V HN 0.717 nan 8.190 nan 0.000 0.432 27 K N 1.377 121.775 120.400 -0.004 0.000 2.087 27 K HA 0.675 4.995 4.320 0.001 0.000 0.255 27 K C -0.494 176.103 176.600 -0.005 0.000 0.988 27 K CA -0.369 55.914 56.287 -0.007 0.000 0.915 27 K CB 1.736 34.228 32.500 -0.012 0.000 1.043 27 K HN 0.720 nan 8.250 nan 0.000 0.457 28 T N 0.506 115.056 114.554 -0.006 0.000 2.716 28 T HA 0.366 4.717 4.350 0.001 0.000 0.286 28 T C 1.391 176.087 174.700 -0.007 0.000 1.052 28 T CA -0.710 61.387 62.100 -0.005 0.000 1.024 28 T CB 1.217 70.083 68.868 -0.004 0.000 1.349 28 T HN 0.464 nan 8.240 nan 0.000 0.525 29 I N 1.006 121.572 120.570 -0.005 0.000 2.406 29 I HA -0.070 4.100 4.170 0.001 0.000 0.249 29 I C 2.200 178.314 176.117 -0.006 0.000 1.122 29 I CA 1.344 62.641 61.300 -0.006 0.000 1.431 29 I CB 0.164 38.161 38.000 -0.005 0.000 1.087 29 I HN 0.765 nan 8.210 nan 0.000 0.424 30 T N -3.619 110.932 114.554 -0.005 0.000 3.069 30 T HA 0.190 4.540 4.350 0.001 0.000 0.252 30 T C 0.306 175.003 174.700 -0.005 0.000 1.053 30 T CA -0.270 61.827 62.100 -0.005 0.000 0.964 30 T CB 0.124 68.990 68.868 -0.004 0.000 1.005 30 T HN 0.040 nan 8.240 nan 0.000 0.532 31 D N 0.586 120.983 120.400 -0.005 0.000 2.857 31 D HA 0.236 4.876 4.640 0.001 0.000 0.227 31 D C -0.322 175.975 176.300 -0.006 0.000 1.192 31 D CA -0.368 53.629 54.000 -0.005 0.000 0.857 31 D CB 2.681 43.479 40.800 -0.004 0.000 1.645 31 D HN -0.007 nan 8.370 nan 0.000 0.482 32 D N 0.621 121.017 120.400 -0.007 0.000 2.240 32 D HA -0.023 4.617 4.640 0.001 0.000 0.206 32 D C -0.410 175.885 176.300 -0.007 0.000 0.963 32 D CA 1.247 55.242 54.000 -0.008 0.000 0.863 32 D CB 0.618 41.413 40.800 -0.009 0.000 0.973 32 D HN 0.250 nan 8.370 nan 0.000 0.501 33 Q N 0.221 120.017 119.800 -0.005 0.000 2.263 33 Q HA 0.493 4.833 4.340 0.001 0.000 0.266 33 Q C -1.307 174.692 176.000 -0.003 0.000 1.002 33 Q CA -0.361 55.439 55.803 -0.004 0.000 0.790 33 Q CB 3.071 31.807 28.738 -0.004 0.000 1.272 33 Q HN 0.181 nan 8.270 nan 0.000 0.435 34 I N 0.622 121.191 120.570 -0.002 0.000 2.686 34 I HA 0.380 4.551 4.170 0.001 0.000 0.295 34 I C -1.152 174.964 176.117 -0.000 0.000 1.114 34 I CA -0.651 60.648 61.300 -0.001 0.000 1.038 34 I CB 2.042 40.041 38.000 -0.001 0.000 1.238 34 I HN 0.617 nan 8.210 nan 0.000 0.420 35 E N 6.453 126.653 120.200 0.001 0.000 2.229 35 E HA 0.457 4.807 4.350 0.001 0.000 0.283 35 E C -1.137 175.463 176.600 0.001 0.000 1.030 35 E CA -0.578 55.822 56.400 0.000 0.000 0.836 35 E CB 1.339 31.039 29.700 0.000 0.000 1.068 35 E HN 0.472 nan 8.360 nan 0.000 0.401 36 V N 1.335 121.249 119.914 0.001 0.000 2.994 36 V HA 0.311 4.431 4.120 0.001 0.000 0.318 36 V C 1.102 177.195 176.094 -0.002 0.000 1.085 36 V CA -0.706 61.596 62.300 0.004 0.000 0.998 36 V CB 1.383 33.211 31.823 0.008 0.000 1.063 36 V HN 0.675 nan 8.190 nan 0.000 0.447 37 T N 1.698 116.251 114.554 -0.001 0.000 2.849 37 T HA -0.029 4.322 4.350 0.001 0.000 0.270 37 T C 0.601 175.294 174.700 -0.011 0.000 1.066 37 T CA 2.408 64.491 62.100 -0.028 0.000 1.130 37 T CB -0.579 68.278 68.868 -0.019 0.000 0.864 37 T HN 0.928 nan 8.240 nan 0.000 0.481 38 N N -1.262 117.444 118.700 0.010 0.000 2.935 38 N HA 0.530 5.271 4.740 0.001 0.000 0.248 38 N C -1.870 173.649 175.510 0.016 0.000 1.276 38 N CA -0.021 53.038 53.050 0.014 0.000 0.906 38 N CB 1.021 39.524 38.487 0.025 0.000 1.564 38 N HN 0.124 nan 8.380 nan 0.000 0.500 39 A N 0.170 122.998 122.820 0.014 0.000 2.568 39 A HA 0.865 5.185 4.320 0.001 0.000 0.291 39 A C -1.401 176.192 177.584 0.016 0.000 1.159 39 A CA -0.481 51.565 52.037 0.015 0.000 0.679 39 A CB 1.154 20.162 19.000 0.013 0.000 1.285 39 A HN 0.518 nan 8.150 nan 0.000 0.428 40 T N 0.667 115.232 114.554 0.018 0.000 2.909 40 T HA 0.534 4.885 4.350 0.001 0.000 0.299 40 T C -1.050 173.665 174.700 0.024 0.000 1.073 40 T CA -0.358 61.753 62.100 0.019 0.000 0.999 40 T CB 1.698 70.576 68.868 0.017 0.000 1.098 40 T HN 0.709 nan 8.240 nan 0.000 0.477 41 E N 1.646 121.860 120.200 0.024 0.000 2.290 41 E HA 0.271 4.621 4.350 0.001 0.000 0.277 41 E C 0.049 176.676 176.600 0.044 0.000 1.035 41 E CA -0.186 56.233 56.400 0.032 0.000 0.873 41 E CB 0.344 30.059 29.700 0.026 0.000 1.029 41 E HN 0.543 nan 8.360 nan 0.000 0.419 42 L N 3.471 124.738 121.223 0.075 0.000 2.640 42 L HA 0.255 4.595 4.340 0.001 0.000 0.230 42 L C -0.260 176.705 176.870 0.157 0.000 1.123 42 L CA -0.147 54.761 54.840 0.113 0.000 0.900 42 L CB 0.614 42.789 42.059 0.194 0.000 1.146 42 L HN 0.297 nan 8.230 nan 0.000 0.484 43 V N 0.785 120.768 119.914 0.115 0.000 2.347 43 V HA 0.206 4.326 4.120 0.001 0.000 0.280 43 V C -0.063 176.068 176.094 0.062 0.000 1.021 43 V CA -0.573 61.791 62.300 0.106 0.000 0.847 43 V CB 1.557 33.410 31.823 0.051 0.000 0.990 43 V HN 0.133 nan 8.190 nan 0.000 0.444 44 Q N 3.794 123.631 119.800 0.061 0.000 2.307 44 Q HA 0.272 4.612 4.340 0.001 0.000 0.259 44 Q C 0.586 176.615 176.000 0.048 0.000 0.998 44 Q CA 0.274 56.105 55.803 0.047 0.000 0.923 44 Q CB 1.261 30.026 28.738 0.045 0.000 1.196 44 Q HN 0.823 nan 8.270 nan 0.000 0.416 45 S N 1.148 116.872 115.700 0.039 0.000 2.730 45 S HA 0.336 4.807 4.470 0.001 0.000 0.244 45 S C -0.281 174.344 174.600 0.041 0.000 1.022 45 S CA -0.062 58.162 58.200 0.040 0.000 1.014 45 S CB 0.023 63.239 63.200 0.027 0.000 0.963 45 S HN 0.526 nan 8.310 nan 0.000 0.540 46 S N 0.414 116.138 115.700 0.040 0.000 2.549 46 S HA 0.780 5.251 4.470 0.001 0.000 0.280 46 S C -0.626 173.997 174.600 0.039 0.000 1.109 46 S CA -0.600 57.622 58.200 0.037 0.000 0.905 46 S CB 1.877 65.094 63.200 0.029 0.000 1.081 46 S HN 0.144 nan 8.310 nan 0.000 0.477 47 S N 0.207 115.929 115.700 0.038 0.000 2.718 47 S HA 0.583 5.053 4.470 0.001 0.000 0.300 47 S C 1.417 176.035 174.600 0.030 0.000 1.117 47 S CA 0.084 58.307 58.200 0.038 0.000 1.002 47 S CB 1.175 64.399 63.200 0.039 0.000 1.092 47 S HN 1.092 nan 8.310 nan 0.000 0.542 48 T N -0.209 114.363 114.554 0.030 0.000 2.942 48 T HA 0.255 4.605 4.350 0.001 0.000 0.265 48 T C 1.429 176.143 174.700 0.022 0.000 1.062 48 T CA 1.283 63.398 62.100 0.025 0.000 1.139 48 T CB -0.612 68.271 68.868 0.025 0.000 0.883 48 T HN 1.739 nan 8.240 nan 0.000 0.468 49 G N 1.033 109.847 108.800 0.024 0.000 2.179 49 G HA2 -0.127 3.833 3.960 0.001 0.000 0.220 49 G HA3 -0.127 3.833 3.960 0.001 0.000 0.220 49 G C -0.112 174.800 174.900 0.019 0.000 0.990 49 G CA 0.024 45.136 45.100 0.020 0.000 0.646 49 G HN 0.721 nan 8.290 nan 0.000 0.517 50 K N 0.154 120.566 120.400 0.021 0.000 2.422 50 K HA 0.624 4.944 4.320 0.001 0.000 0.251 50 K C -0.423 176.192 176.600 0.026 0.000 0.933 50 K CA -0.942 55.357 56.287 0.019 0.000 0.798 50 K CB 2.437 34.948 32.500 0.018 0.000 1.238 50 K HN 0.175 nan 8.250 nan 0.000 0.428 51 I N 2.093 122.677 120.570 0.023 0.000 2.337 51 I HA 0.071 4.241 4.170 0.001 0.000 0.291 51 I C 0.174 176.314 176.117 0.038 0.000 1.046 51 I CA -0.604 60.716 61.300 0.033 0.000 1.324 51 I CB 0.561 38.573 38.000 0.019 0.000 1.409 51 I HN 0.391 nan 8.210 nan 0.000 0.494 52 c N 6.165 124.796 118.600 0.052 0.000 2.648 52 c HA -0.006 4.565 4.570 0.001 0.000 0.419 52 c C 1.780 175.904 174.090 0.057 0.000 1.352 52 c CA -0.694 55.664 56.329 0.048 0.000 1.816 52 c CB -0.511 42.028 42.510 0.048 0.000 2.598 52 c HN 0.789 nan 8.230 nan 0.000 0.598 53 N N 2.750 121.474 118.700 0.040 0.000 2.471 53 N HA -0.054 4.686 4.740 0.001 0.000 0.205 53 N C -0.242 175.293 175.510 0.042 0.000 1.251 53 N CA 0.510 53.585 53.050 0.041 0.000 0.843 53 N CB -0.205 38.297 38.487 0.025 0.000 1.044 53 N HN 0.732 nan 8.380 nan 0.000 0.461 54 N N 0.068 118.791 118.700 0.038 0.000 2.516 54 N HA 0.149 4.889 4.740 0.001 0.000 0.268 54 N C -2.739 172.747 175.510 -0.040 0.000 1.096 54 N CA -0.842 52.209 53.050 0.002 0.000 0.954 54 N CB 2.673 41.159 38.487 -0.002 0.000 1.676 54 N HN -0.142 nan 8.380 nan 0.000 0.490 55 P HA 0.058 nan 4.420 nan 0.000 0.249 55 P C -0.419 176.773 177.300 -0.181 0.000 1.229 55 P CA 0.572 63.558 63.100 -0.190 0.000 0.788 55 P CB 0.221 31.772 31.700 -0.248 0.000 1.072 56 H N 0.357 119.483 119.070 0.093 0.000 2.483 56 H HA 0.314 4.870 4.556 0.001 0.000 0.338 56 H C 0.471 175.852 175.328 0.088 0.000 1.152 56 H CA -0.692 55.431 56.048 0.124 0.000 1.264 56 H CB 1.267 31.167 29.762 0.230 0.000 1.510 56 H HN -0.105 nan 8.280 nan 0.000 0.530 57 R N 2.092 122.716 120.500 0.206 0.000 2.357 57 R HA 0.131 4.471 4.340 0.001 0.000 0.330 57 R C -0.330 176.054 176.300 0.139 0.000 1.102 57 R CA -0.195 55.991 56.100 0.143 0.000 0.974 57 R CB -0.491 29.888 30.300 0.132 0.000 1.002 57 R HN 0.356 nan 8.270 nan 0.000 0.463 58 I N 4.462 125.088 120.570 0.093 0.000 2.304 58 I HA 0.092 4.263 4.170 0.001 0.000 0.291 58 I C -0.338 175.779 176.117 0.001 0.000 1.018 58 I CA -0.430 60.889 61.300 0.033 0.000 1.260 58 I CB 1.187 39.201 38.000 0.023 0.000 1.390 58 I HN 0.305 nan 8.210 nan 0.000 0.475 59 L N 7.449 128.641 121.223 -0.052 0.000 2.265 59 L HA 0.373 4.714 4.340 0.001 0.000 0.289 59 L C -0.193 176.449 176.870 -0.380 0.000 1.033 59 L CA -0.096 54.660 54.840 -0.141 0.000 0.814 59 L CB 0.719 42.711 42.059 -0.112 0.000 1.203 59 L HN 0.443 nan 8.230 nan 0.000 0.423 60 D N 3.137 123.402 120.400 -0.225 0.000 2.348 60 D HA 0.150 4.791 4.640 0.001 0.000 0.253 60 D C 0.990 177.106 176.300 -0.306 0.000 1.161 60 D CA 0.398 54.252 54.000 -0.242 0.000 0.876 60 D CB 1.986 42.729 40.800 -0.095 0.000 1.160 60 D HN 0.755 nan 8.370 nan 0.000 0.459 61 G N 3.770 112.249 108.800 -0.534 0.000 2.572 61 G HA2 -0.011 3.949 3.960 0.001 0.000 0.216 61 G HA3 -0.011 3.949 3.960 0.001 0.000 0.216 61 G C 1.469 176.336 174.900 -0.056 0.000 1.133 61 G CA 0.446 45.195 45.100 -0.585 0.000 0.791 61 G HN 0.761 nan 8.290 nan 0.000 0.538 62 I N 0.652 121.218 120.570 -0.007 0.000 4.904 62 I HA -0.378 3.792 4.170 0.001 0.000 0.038 62 I C 0.888 177.038 176.117 0.055 0.000 0.635 62 I CA 2.154 63.490 61.300 0.060 0.000 0.226 62 I CB -0.741 37.337 38.000 0.130 0.000 0.330 62 I HN 0.426 nan 8.210 nan 0.000 0.150 63 D N 1.455 121.907 120.400 0.087 0.000 2.670 63 D HA 0.353 4.993 4.640 0.001 0.000 0.255 63 D C -0.678 175.589 176.300 -0.054 0.000 1.286 63 D CA -0.117 53.898 54.000 0.026 0.000 0.830 63 D CB 0.070 40.920 40.800 0.083 0.000 1.065 63 D HN 0.316 nan 8.370 nan 0.000 0.486 64 c N 1.156 119.725 118.600 -0.052 0.000 2.408 64 c HA 0.714 5.284 4.570 0.001 0.000 0.321 64 c C 0.664 174.681 174.090 -0.122 0.000 1.245 64 c CA -0.681 55.555 56.329 -0.155 0.000 1.523 64 c CB 0.919 43.286 42.510 -0.238 0.000 2.178 64 c HN 0.476 nan 8.230 nan 0.000 0.488 65 T N 0.700 115.190 114.554 -0.106 0.000 2.828 65 T HA 0.265 4.615 4.350 0.001 0.000 0.290 65 T C 1.063 175.579 174.700 -0.307 0.000 1.019 65 T CA -0.526 61.508 62.100 -0.110 0.000 1.031 65 T CB 0.551 69.391 68.868 -0.047 0.000 1.001 65 T HN 0.493 nan 8.240 nan 0.000 0.531 66 L N 1.122 121.970 121.223 -0.624 0.000 2.046 66 L HA -0.019 4.321 4.340 0.001 0.000 0.208 66 L C 2.207 178.708 176.870 -0.614 0.000 1.077 66 L CA 1.565 55.759 54.840 -1.076 0.000 0.747 66 L CB -0.923 40.301 42.059 -1.393 0.000 0.896 66 L HN 0.722 nan 8.230 nan 0.000 0.432 67 I N -0.093 120.220 120.570 -0.428 0.000 2.226 67 I HA -0.258 3.912 4.170 0.001 0.000 0.245 67 I C 2.165 178.128 176.117 -0.258 0.000 1.100 67 I CA 1.294 62.385 61.300 -0.348 0.000 1.374 67 I CB -1.487 36.361 38.000 -0.253 0.000 1.057 67 I HN 0.353 nan 8.210 nan 0.000 0.413 68 D N 1.021 121.336 120.400 -0.143 0.000 2.144 68 D HA -0.084 4.557 4.640 0.001 0.000 0.200 68 D C 2.266 178.482 176.300 -0.141 0.000 0.978 68 D CA 1.426 55.371 54.000 -0.092 0.000 0.833 68 D CB 0.075 40.867 40.800 -0.013 0.000 0.961 68 D HN 0.288 nan 8.370 nan 0.000 0.470 69 A N 0.992 123.685 122.820 -0.212 0.000 1.940 69 A HA -0.159 4.162 4.320 0.001 0.000 0.219 69 A C 2.205 179.723 177.584 -0.110 0.000 1.176 69 A CA 1.015 52.962 52.037 -0.151 0.000 0.631 69 A CB -0.647 18.171 19.000 -0.304 0.000 0.814 69 A HN 0.246 nan 8.150 nan 0.000 0.446 70 L N -0.364 120.720 121.223 -0.233 0.000 2.005 70 L HA -0.067 4.273 4.340 0.001 0.000 0.207 70 L C 2.294 179.073 176.870 -0.153 0.000 1.072 70 L CA 1.726 56.410 54.840 -0.259 0.000 0.744 70 L CB -0.376 41.402 42.059 -0.468 0.000 0.895 70 L HN 0.381 nan 8.230 nan 0.000 0.433 71 L N -0.221 120.853 121.223 -0.249 0.000 2.141 71 L HA 0.033 4.374 4.340 0.001 0.000 0.209 71 L C 1.342 178.175 176.870 -0.062 0.000 1.094 71 L CA 0.858 55.524 54.840 -0.290 0.000 0.763 71 L CB -0.841 40.778 42.059 -0.733 0.000 0.908 71 L HN 0.655 nan 8.230 nan 0.000 0.437 72 G N 0.595 109.404 108.800 0.015 0.000 2.288 72 G HA2 -0.204 3.756 3.960 0.001 0.000 0.205 72 G HA3 -0.204 3.756 3.960 0.001 0.000 0.205 72 G C -0.120 174.861 174.900 0.135 0.000 1.071 72 G CA -0.129 45.014 45.100 0.072 0.000 0.788 72 G HN 0.312 nan 8.290 nan 0.000 0.491 73 D N 0.283 120.775 120.400 0.153 0.000 2.533 73 D HA 0.132 4.772 4.640 0.001 0.000 0.236 73 D C -0.094 176.233 176.300 0.046 0.000 1.137 73 D CA -0.914 53.151 54.000 0.107 0.000 0.867 73 D CB 1.103 41.975 40.800 0.119 0.000 1.170 73 D HN 0.162 nan 8.370 nan 0.000 0.474 74 P HA -0.205 nan 4.420 nan 0.000 0.216 74 P C 1.252 178.614 177.300 0.104 0.000 1.154 74 P CA 1.547 64.690 63.100 0.073 0.000 0.865 74 P CB -0.232 31.514 31.700 0.078 0.000 0.789 75 H N -1.614 117.498 119.070 0.071 0.000 2.546 75 H HA 0.035 4.591 4.556 0.001 0.000 0.277 75 H C 0.379 175.753 175.328 0.076 0.000 1.004 75 H CA 0.929 57.026 56.048 0.080 0.000 1.231 75 H CB -0.766 29.068 29.762 0.120 0.000 1.382 75 H HN 0.129 nan 8.280 nan 0.000 0.580 76 c N 1.532 119.969 118.600 -0.271 0.000 2.884 76 c HA 0.145 4.715 4.570 0.001 0.000 0.287 76 c C 1.545 175.681 174.090 0.077 0.000 1.310 76 c CA -0.551 55.719 56.329 -0.099 0.000 1.725 76 c CB -0.378 42.054 42.510 -0.128 0.000 2.060 76 c HN 0.455 nan 8.230 nan 0.000 0.618 77 D N 1.601 122.015 120.400 0.024 0.000 2.309 77 D HA -0.092 4.549 4.640 0.001 0.000 0.212 77 D C 2.032 178.331 176.300 -0.002 0.000 0.968 77 D CA 0.966 54.986 54.000 0.033 0.000 0.882 77 D CB 0.108 40.925 40.800 0.027 0.000 0.918 77 D HN 0.356 nan 8.370 nan 0.000 0.503 78 V N 0.061 119.915 119.914 -0.100 0.000 2.568 78 V HA -0.219 3.902 4.120 0.001 0.000 0.253 78 V C 1.677 177.581 176.094 -0.316 0.000 1.072 78 V CA 1.125 63.264 62.300 -0.268 0.000 1.084 78 V CB -0.778 30.739 31.823 -0.510 0.000 0.676 78 V HN 0.095 nan 8.190 nan 0.000 0.469 79 F N 0.025 119.986 119.950 0.018 0.000 2.731 79 F HA 0.211 4.738 4.527 0.001 0.000 0.304 79 F C 1.337 177.196 175.800 0.098 0.000 1.133 79 F CA -0.356 57.682 58.000 0.063 0.000 1.380 79 F CB -0.591 38.456 39.000 0.078 0.000 1.079 79 F HN 0.205 nan 8.300 nan 0.000 0.550 80 Q N 1.094 120.998 119.800 0.173 0.000 2.274 80 Q HA -0.008 4.332 4.340 0.001 0.000 0.280 80 Q C 0.255 176.357 176.000 0.170 0.000 1.047 80 Q CA 0.101 56.001 55.803 0.163 0.000 0.907 80 Q CB 0.181 28.977 28.738 0.097 0.000 1.171 80 Q HN 0.239 nan 8.270 nan 0.000 0.381 81 N N 0.852 119.679 118.700 0.211 0.000 2.741 81 N HA -0.154 4.587 4.740 0.001 0.000 0.251 81 N C -0.560 175.065 175.510 0.192 0.000 1.112 81 N CA 0.931 54.092 53.050 0.185 0.000 0.750 81 N CB -0.562 37.995 38.487 0.117 0.000 1.119 81 N HN 0.563 nan 8.380 nan 0.000 0.561 82 E N -0.065 120.304 120.200 0.282 0.000 2.397 82 E HA 0.441 4.791 4.350 0.001 0.000 0.254 82 E C 0.275 177.077 176.600 0.337 0.000 1.231 82 E CA 0.377 56.970 56.400 0.322 0.000 0.954 82 E CB 0.768 30.741 29.700 0.455 0.000 1.024 82 E HN 0.137 nan 8.360 nan 0.000 0.481 83 T N 0.533 115.278 114.554 0.319 0.000 2.923 83 T HA 0.585 4.935 4.350 0.001 0.000 0.311 83 T C -1.732 173.118 174.700 0.250 0.000 1.183 83 T CA -0.667 61.486 62.100 0.089 0.000 1.020 83 T CB 0.568 69.439 68.868 0.006 0.000 1.165 83 T HN 0.492 nan 8.240 nan 0.000 0.482 84 W N 1.825 123.168 121.300 0.072 0.000 3.146 84 W HA 0.655 5.315 4.660 0.001 0.000 0.319 84 W C -0.507 176.034 176.519 0.036 0.000 1.258 84 W CA -0.805 56.573 57.345 0.055 0.000 1.189 84 W CB 0.329 29.838 29.460 0.083 0.000 1.412 84 W HN 0.363 nan 8.180 nan 0.000 0.567 85 D N 0.646 121.166 120.400 0.201 0.000 2.262 85 D HA 0.103 4.744 4.640 0.001 0.000 0.212 85 D C -0.415 175.936 176.300 0.085 0.000 0.964 85 D CA 0.941 55.026 54.000 0.142 0.000 0.875 85 D CB 0.651 41.577 40.800 0.209 0.000 0.996 85 D HN 0.213 nan 8.370 nan 0.000 0.497 86 L N 0.449 121.727 121.223 0.091 0.000 2.441 86 L HA 0.366 4.707 4.340 0.001 0.000 0.270 86 L C -1.589 175.268 176.870 -0.022 0.000 0.973 86 L CA -0.808 53.951 54.840 -0.134 0.000 0.842 86 L CB 1.668 43.443 42.059 -0.474 0.000 1.239 86 L HN -0.233 nan 8.230 nan 0.000 0.406 87 F N 5.385 125.116 119.950 -0.364 0.000 2.404 87 F HA 0.622 5.150 4.527 0.001 0.000 0.345 87 F C -0.388 175.190 175.800 -0.371 0.000 1.110 87 F CA -0.311 57.327 58.000 -0.602 0.000 1.130 87 F CB 1.147 39.461 39.000 -1.142 0.000 1.129 87 F HN 0.231 nan 8.300 nan 0.000 0.500 88 V N 6.144 125.840 119.914 -0.362 0.000 2.370 88 V HA 0.228 4.349 4.120 0.001 0.000 0.279 88 V C -0.288 175.726 176.094 -0.133 0.000 1.029 88 V CA -0.757 61.434 62.300 -0.182 0.000 0.870 88 V CB 1.249 32.965 31.823 -0.178 0.000 0.984 88 V HN 0.682 nan 8.190 nan 0.000 0.451 89 E N 4.786 124.984 120.200 -0.005 0.000 2.227 89 E HA 0.442 4.792 4.350 0.001 0.000 0.282 89 E C -0.555 176.033 176.600 -0.020 0.000 1.015 89 E CA -0.808 55.601 56.400 0.016 0.000 0.823 89 E CB 1.407 31.122 29.700 0.025 0.000 1.081 89 E HN 0.430 nan 8.360 nan 0.000 0.396 90 R N 0.921 121.409 120.500 -0.020 0.000 2.536 90 R HA 0.150 4.490 4.340 0.001 0.000 0.279 90 R C 1.056 177.361 176.300 0.008 0.000 1.001 90 R CA -0.266 55.829 56.100 -0.009 0.000 1.027 90 R CB 1.213 31.511 30.300 -0.003 0.000 1.096 90 R HN 0.628 nan 8.270 nan 0.000 0.502 91 S N 1.009 116.716 115.700 0.012 0.000 2.489 91 S HA -0.131 4.340 4.470 0.001 0.000 0.228 91 S C 1.316 175.939 174.600 0.039 0.000 0.995 91 S CA 0.697 58.907 58.200 0.018 0.000 0.934 91 S CB -0.127 63.080 63.200 0.011 0.000 0.771 91 S HN 0.667 nan 8.310 nan 0.000 0.522 92 K N 1.820 122.252 120.400 0.053 0.000 2.442 92 K HA 0.248 4.568 4.320 0.001 0.000 0.198 92 K C 0.819 177.509 176.600 0.150 0.000 1.042 92 K CA 0.620 56.963 56.287 0.095 0.000 0.958 92 K CB -0.535 32.022 32.500 0.095 0.000 0.766 92 K HN 0.353 nan 8.250 nan 0.000 0.474 93 A N 1.784 124.659 122.820 0.090 0.000 2.511 93 A HA 0.342 4.662 4.320 0.001 0.000 0.242 93 A C -0.139 177.506 177.584 0.101 0.000 1.069 93 A CA -0.328 51.737 52.037 0.047 0.000 0.763 93 A CB -0.376 18.623 19.000 -0.001 0.000 1.001 93 A HN 0.454 nan 8.150 nan 0.000 0.498 94 F N 0.069 120.077 119.950 0.097 0.000 2.640 94 F HA 0.833 5.360 4.527 0.001 0.000 0.324 94 F C 0.009 175.901 175.800 0.154 0.000 1.077 94 F CA -0.946 57.090 58.000 0.059 0.000 0.965 94 F CB 1.196 40.182 39.000 -0.023 0.000 1.351 94 F HN 0.403 nan 8.300 nan 0.000 0.487 95 S N 0.638 116.512 115.700 0.290 0.000 2.621 95 S HA 0.488 4.958 4.470 0.001 0.000 0.302 95 S C -0.973 173.850 174.600 0.371 0.000 1.093 95 S CA -0.844 57.534 58.200 0.297 0.000 1.017 95 S CB 1.521 64.880 63.200 0.266 0.000 1.077 95 S HN 0.791 nan 8.310 nan 0.000 0.517 96 N N 0.199 119.098 118.700 0.332 0.000 2.666 96 N HA 0.291 5.031 4.740 0.001 0.000 0.253 96 N C -1.494 174.109 175.510 0.154 0.000 1.621 96 N CA 0.036 53.233 53.050 0.246 0.000 0.785 96 N CB 0.928 39.593 38.487 0.296 0.000 1.332 96 N HN 0.686 nan 8.380 nan 0.000 0.514 97 c N 0.141 118.804 118.600 0.105 0.000 3.251 97 c HA 0.428 4.998 4.570 0.001 0.000 0.376 97 c C -0.873 173.226 174.090 0.014 0.000 1.791 97 c CA -0.532 55.766 56.329 -0.052 0.000 1.163 97 c CB 0.218 42.529 42.510 -0.331 0.000 2.128 97 c HN 0.453 nan 8.230 nan 0.000 0.429 98 Y N 3.576 123.747 120.300 -0.215 0.000 2.717 98 Y HA 0.227 4.777 4.550 0.001 0.000 0.330 98 Y C -1.560 174.478 175.900 0.230 0.000 1.217 98 Y CA -0.152 57.968 58.100 0.033 0.000 1.506 98 Y CB 0.584 39.084 38.460 0.067 0.000 1.268 98 Y HN 0.409 nan 8.280 nan 0.000 0.561 99 P HA -0.033 nan 4.420 nan 0.000 0.261 99 P C -1.521 175.954 177.300 0.293 0.000 1.203 99 P CA 0.696 63.844 63.100 0.081 0.000 0.767 99 P CB -0.203 31.431 31.700 -0.109 0.000 0.785 100 Y N 1.486 121.884 120.300 0.163 0.000 2.633 100 Y HA 0.786 5.337 4.550 0.001 0.000 0.339 100 Y C -0.586 175.341 175.900 0.045 0.000 1.045 100 Y CA -1.373 56.801 58.100 0.123 0.000 1.098 100 Y CB 1.535 40.027 38.460 0.053 0.000 1.296 100 Y HN 0.321 nan 8.280 nan 0.000 0.494 101 D N -0.300 120.158 120.400 0.096 0.000 2.661 101 D HA 0.459 5.099 4.640 0.001 0.000 0.228 101 D C -1.772 174.583 176.300 0.092 0.000 1.183 101 D CA -0.678 53.298 54.000 -0.039 0.000 0.844 101 D CB 2.452 43.218 40.800 -0.055 0.000 1.555 101 D HN 0.531 nan 8.370 nan 0.000 0.453 102 V N 1.825 121.788 119.914 0.083 0.000 2.325 102 V HA 0.326 4.446 4.120 0.001 0.000 0.280 102 V C -2.269 173.814 176.094 -0.020 0.000 1.016 102 V CA -1.365 60.960 62.300 0.041 0.000 0.818 102 V CB 1.175 33.115 31.823 0.195 0.000 1.019 102 V HN 0.472 nan 8.190 nan 0.000 0.434 103 P HA 0.079 nan 4.420 nan 0.000 0.267 103 P C 0.116 177.389 177.300 -0.045 0.000 1.209 103 P CA 0.561 63.602 63.100 -0.098 0.000 0.763 103 P CB 0.565 32.176 31.700 -0.148 0.000 0.816 104 D N 1.965 122.381 120.400 0.028 0.000 2.699 104 D HA -0.269 4.371 4.640 0.001 0.000 0.239 104 D C 0.454 176.815 176.300 0.102 0.000 1.136 104 D CA 0.487 54.534 54.000 0.078 0.000 0.668 104 D CB -1.652 39.209 40.800 0.103 0.000 1.060 104 D HN 0.477 nan 8.370 nan 0.000 0.429 105 Y N 0.276 120.552 120.300 -0.041 0.000 2.102 105 Y HA -0.292 4.258 4.550 0.001 0.000 0.280 105 Y C 2.271 178.126 175.900 -0.075 0.000 1.178 105 Y CA 3.180 61.242 58.100 -0.064 0.000 1.146 105 Y CB -0.575 37.843 38.460 -0.071 0.000 0.968 105 Y HN 0.288 nan 8.280 nan 0.000 0.504 106 A N -1.078 121.830 122.820 0.146 0.000 1.940 106 A HA -0.192 4.129 4.320 0.001 0.000 0.219 106 A C 2.381 179.925 177.584 -0.066 0.000 1.176 106 A CA 2.072 54.137 52.037 0.047 0.000 0.631 106 A CB -1.031 18.010 19.000 0.068 0.000 0.814 106 A HN 0.511 nan 8.150 nan 0.000 0.446 107 S N -0.548 115.127 115.700 -0.042 0.000 2.387 107 S HA 0.019 4.490 4.470 0.001 0.000 0.226 107 S C 1.812 176.239 174.600 -0.287 0.000 1.026 107 S CA 0.823 58.971 58.200 -0.086 0.000 0.972 107 S CB -0.293 62.948 63.200 0.068 0.000 0.814 107 S HN 0.514 nan 8.310 nan 0.000 0.477 108 L N 1.512 122.519 121.223 -0.360 0.000 2.093 108 L HA -0.041 4.300 4.340 0.001 0.000 0.208 108 L C 2.657 179.203 176.870 -0.540 0.000 1.085 108 L CA 1.320 55.801 54.840 -0.599 0.000 0.755 108 L CB -0.361 41.391 42.059 -0.511 0.000 0.904 108 L HN 0.289 nan 8.230 nan 0.000 0.435 109 R N -0.907 119.273 120.500 -0.533 0.000 2.096 109 R HA -0.193 4.148 4.340 0.001 0.000 0.235 109 R C 2.501 178.608 176.300 -0.323 0.000 1.127 109 R CA 1.781 57.597 56.100 -0.474 0.000 0.968 109 R CB -0.122 29.914 30.300 -0.440 0.000 0.861 109 R HN 0.272 nan 8.270 nan 0.000 0.440 110 S N 0.549 116.094 115.700 -0.258 0.000 2.345 110 S HA -0.120 4.350 4.470 0.001 0.000 0.220 110 S C 1.976 176.460 174.600 -0.193 0.000 1.031 110 S CA 1.401 59.493 58.200 -0.178 0.000 0.996 110 S CB -0.226 62.898 63.200 -0.127 0.000 0.882 110 S HN 0.414 nan 8.310 nan 0.000 0.445 111 L N 0.586 121.638 121.223 -0.285 0.000 2.217 111 L HA 0.206 4.546 4.340 0.001 0.000 0.211 111 L C 2.160 178.884 176.870 -0.243 0.000 1.107 111 L CA 1.212 55.885 54.840 -0.278 0.000 0.783 111 L CB -0.984 40.818 42.059 -0.429 0.000 0.919 111 L HN 0.153 nan 8.230 nan 0.000 0.442 112 V N 0.983 120.725 119.914 -0.286 0.000 2.307 112 V HA -0.204 3.916 4.120 0.001 0.000 0.245 112 V C 3.075 179.173 176.094 0.006 0.000 1.045 112 V CA 1.751 63.939 62.300 -0.187 0.000 1.024 112 V CB -1.164 30.483 31.823 -0.293 0.000 0.651 112 V HN 0.618 nan 8.190 nan 0.000 0.449 113 A N -0.129 122.675 122.820 -0.027 0.000 1.940 113 A HA -0.223 4.097 4.320 0.001 0.000 0.219 113 A C 2.434 180.145 177.584 0.212 0.000 1.176 113 A CA 2.401 54.526 52.037 0.147 0.000 0.631 113 A CB -0.618 18.362 19.000 -0.034 0.000 0.814 113 A HN 0.553 nan 8.150 nan 0.000 0.446 114 S N -0.712 115.015 115.700 0.046 0.000 2.406 114 S HA -0.090 4.381 4.470 0.001 0.000 0.228 114 S C 2.207 176.781 174.600 -0.043 0.000 1.020 114 S CA 1.110 59.319 58.200 0.016 0.000 0.965 114 S CB -0.300 62.889 63.200 -0.019 0.000 0.798 114 S HN 0.641 nan 8.310 nan 0.000 0.488 115 S N 0.497 116.150 115.700 -0.078 0.000 2.368 115 S HA 0.015 4.485 4.470 0.001 0.000 0.225 115 S C 1.783 176.206 174.600 -0.294 0.000 1.030 115 S CA 1.548 59.665 58.200 -0.139 0.000 0.999 115 S CB -0.743 62.387 63.200 -0.117 0.000 0.844 115 S HN 0.847 nan 8.310 nan 0.000 0.459 116 G N -0.350 108.152 108.800 -0.496 0.000 2.179 116 G HA2 -0.219 3.741 3.960 0.001 0.000 0.260 116 G HA3 -0.219 3.741 3.960 0.001 0.000 0.260 116 G C 0.315 174.325 174.900 -1.484 0.000 0.977 116 G CA 0.801 45.120 45.100 -1.302 0.000 0.641 116 G HN 0.835 nan 8.290 nan 0.000 0.533 117 T N -0.906 113.180 114.554 -0.781 0.000 2.906 117 T HA 0.627 4.978 4.350 0.001 0.000 0.295 117 T C -0.095 174.568 174.700 -0.063 0.000 1.061 117 T CA -0.507 61.346 62.100 -0.413 0.000 1.000 117 T CB 1.331 70.081 68.868 -0.198 0.000 1.103 117 T HN 0.338 nan 8.240 nan 0.000 0.486 118 L N 2.803 124.131 121.223 0.175 0.000 3.014 118 L HA 0.453 4.793 4.340 0.001 0.000 0.263 118 L C 0.429 177.547 176.870 0.413 0.000 1.207 118 L CA 0.157 55.230 54.840 0.388 0.000 1.017 118 L CB -0.160 42.159 42.059 0.433 0.000 1.360 118 L HN 0.700 nan 8.230 nan 0.000 0.560 119 E N 0.180 120.520 120.200 0.234 0.000 2.493 119 E HA -0.019 4.331 4.350 0.001 0.000 0.255 119 E C -0.780 175.891 176.600 0.119 0.000 0.999 119 E CA 0.556 57.038 56.400 0.138 0.000 0.934 119 E CB 0.286 30.003 29.700 0.029 0.000 0.940 119 E HN 0.057 nan 8.360 nan 0.000 0.473 120 F N 4.527 124.381 119.950 -0.161 0.000 2.480 120 F HA 0.413 4.940 4.527 0.001 0.000 0.329 120 F C -0.953 174.618 175.800 -0.380 0.000 1.091 120 F CA -1.174 56.569 58.000 -0.428 0.000 0.972 120 F CB 0.850 39.558 39.000 -0.487 0.000 1.150 120 F HN 0.227 nan 8.300 nan 0.000 0.467 121 I N 4.383 124.241 120.570 -1.187 0.000 2.406 121 I HA 0.232 4.402 4.170 0.001 0.000 0.290 121 I C -0.181 175.328 176.117 -1.014 0.000 0.999 121 I CA -0.549 60.183 61.300 -0.947 0.000 1.124 121 I CB 1.377 38.643 38.000 -1.223 0.000 1.289 121 I HN 0.500 nan 8.210 nan 0.000 0.441 122 T N 6.210 120.492 114.554 -0.454 0.000 2.832 122 T HA 0.302 4.652 4.350 0.001 0.000 0.296 122 T C 0.236 174.856 174.700 -0.133 0.000 0.968 122 T CA -0.409 61.568 62.100 -0.205 0.000 1.107 122 T CB 0.930 69.832 68.868 0.056 0.000 0.916 122 T HN 0.424 nan 8.240 nan 0.000 0.517 123 E N 1.071 121.258 120.200 -0.023 0.000 2.212 123 E HA 0.466 4.816 4.350 0.001 0.000 0.270 123 E C 0.425 177.014 176.600 -0.019 0.000 0.956 123 E CA -0.906 55.461 56.400 -0.055 0.000 0.825 123 E CB 1.331 30.960 29.700 -0.119 0.000 1.167 123 E HN 0.712 nan 8.360 nan 0.000 0.400 124 G N 2.646 111.377 108.800 -0.116 0.000 2.985 124 G HA2 0.161 4.121 3.960 0.001 0.000 0.282 124 G HA3 0.161 4.121 3.960 0.001 0.000 0.282 124 G C -0.580 174.219 174.900 -0.169 0.000 0.791 124 G CA -0.205 44.851 45.100 -0.073 0.000 1.934 124 G HN 0.261 nan 8.290 nan 0.000 0.563 125 F N 1.037 120.958 119.950 -0.048 0.000 2.429 125 F HA 0.292 4.819 4.527 0.001 0.000 0.348 125 F C 1.109 176.633 175.800 -0.459 0.000 1.109 125 F CA 0.198 58.038 58.000 -0.266 0.000 1.232 125 F CB 1.607 40.506 39.000 -0.168 0.000 1.157 125 F HN 0.076 nan 8.300 nan 0.000 0.564 126 T N 2.829 117.117 114.554 -0.443 0.000 2.821 126 T HA 0.184 4.534 4.350 0.001 0.000 0.307 126 T C -1.025 173.332 174.700 -0.572 0.000 1.034 126 T CA -0.484 61.385 62.100 -0.386 0.000 0.953 126 T CB -0.030 68.713 68.868 -0.209 0.000 0.968 126 T HN 0.375 nan 8.240 nan 0.000 0.462 127 W N 2.747 124.084 121.300 0.062 0.000 2.367 127 W HA 0.344 5.005 4.660 0.001 0.000 0.329 127 W C 0.367 176.875 176.519 -0.019 0.000 1.066 127 W CA -0.787 56.565 57.345 0.013 0.000 1.435 127 W CB 0.319 29.777 29.460 -0.003 0.000 1.296 127 W HN 0.374 nan 8.180 nan 0.000 0.401 128 T N 2.684 117.291 114.554 0.088 0.000 2.728 128 T HA 0.428 4.778 4.350 0.001 0.000 0.296 128 T C 0.903 175.616 174.700 0.023 0.000 0.940 128 T CA 0.487 62.609 62.100 0.036 0.000 1.013 128 T CB 0.804 69.672 68.868 0.000 0.000 0.912 128 T HN 0.825 nan 8.240 nan 0.000 0.484 129 G N 2.305 111.105 108.800 0.000 0.000 2.134 129 G HA2 -0.144 3.817 3.960 0.001 0.000 0.209 129 G HA3 -0.144 3.817 3.960 0.001 0.000 0.209 129 G C 0.023 174.864 174.900 -0.098 0.000 0.993 129 G CA -0.074 45.007 45.100 -0.031 0.000 0.669 129 G HN 1.158 nan 8.290 nan 0.000 0.519 130 V N -3.171 116.679 119.914 -0.107 0.000 3.078 130 V HA 0.898 5.019 4.120 0.001 0.000 0.311 130 V C 0.201 176.228 176.094 -0.111 0.000 1.138 130 V CA -0.576 61.598 62.300 -0.210 0.000 1.007 130 V CB 1.729 33.339 31.823 -0.355 0.000 1.045 130 V HN 0.379 nan 8.190 nan 0.000 0.432 131 T N 3.120 117.594 114.554 -0.135 0.000 2.749 131 T HA 0.370 4.721 4.350 0.001 0.000 0.295 131 T C 0.034 174.670 174.700 -0.107 0.000 0.936 131 T CA -0.042 61.994 62.100 -0.106 0.000 1.060 131 T CB 0.681 69.469 68.868 -0.132 0.000 0.904 131 T HN 0.800 nan 8.240 nan 0.000 0.500 132 Q N 1.928 121.697 119.800 -0.051 0.000 2.272 132 Q HA 0.223 4.563 4.340 0.001 0.000 0.192 132 Q C 0.425 176.383 176.000 -0.070 0.000 1.059 132 Q CA -0.719 55.063 55.803 -0.036 0.000 1.084 132 Q CB 0.239 29.010 28.738 0.054 0.000 1.139 132 Q HN 0.642 nan 8.270 nan 0.000 0.593 133 N N -1.039 117.637 118.700 -0.039 0.000 2.708 133 N HA -0.167 4.574 4.740 0.001 0.000 0.249 133 N C -0.393 175.052 175.510 -0.110 0.000 1.097 133 N CA 0.761 53.792 53.050 -0.033 0.000 0.710 133 N CB -1.339 37.148 38.487 0.000 0.000 1.032 133 N HN 0.677 nan 8.380 nan 0.000 0.551 134 G N -1.297 107.364 108.800 -0.232 0.000 2.559 134 G HA2 0.470 4.430 3.960 0.001 0.000 0.235 134 G HA3 0.470 4.430 3.960 0.001 0.000 0.235 134 G C 0.713 175.437 174.900 -0.294 0.000 1.266 134 G CA 0.255 45.090 45.100 -0.441 0.000 0.847 134 G HN 0.456 nan 8.290 nan 0.000 0.583 135 G N -1.511 107.135 108.800 -0.257 0.000 2.827 135 G HA2 0.674 4.634 3.960 0.001 0.000 0.296 135 G HA3 0.674 4.634 3.960 0.001 0.000 0.296 135 G C -1.157 173.800 174.900 0.095 0.000 1.362 135 G CA 0.265 45.381 45.100 0.026 0.000 0.809 135 G HN 1.251 nan 8.290 nan 0.000 0.522 136 S N -1.764 114.087 115.700 0.251 0.000 2.550 136 S HA 0.345 4.815 4.470 0.001 0.000 0.270 136 S C 0.157 174.878 174.600 0.200 0.000 1.145 136 S CA -0.553 57.824 58.200 0.294 0.000 0.852 136 S CB 1.835 65.418 63.200 0.637 0.000 1.119 136 S HN 0.524 nan 8.310 nan 0.000 0.465 137 N N 1.860 120.644 118.700 0.139 0.000 2.550 137 N HA 0.156 4.897 4.740 0.001 0.000 0.186 137 N C 1.354 176.906 175.510 0.071 0.000 1.110 137 N CA 1.019 54.120 53.050 0.085 0.000 0.912 137 N CB 0.014 38.534 38.487 0.056 0.000 0.968 137 N HN 0.634 nan 8.380 nan 0.000 0.448 138 A N -1.203 121.672 122.820 0.092 0.000 2.235 138 A HA 0.115 4.435 4.320 0.001 0.000 0.208 138 A C 0.718 178.333 177.584 0.052 0.000 1.172 138 A CA 0.185 52.236 52.037 0.023 0.000 0.786 138 A CB -0.254 18.702 19.000 -0.074 0.000 0.804 138 A HN 0.387 nan 8.150 nan 0.000 0.479 139 c N 1.767 120.422 118.600 0.092 0.000 3.498 139 c HA 0.387 4.958 4.570 0.001 0.000 0.218 139 c C -0.576 173.549 174.090 0.060 0.000 1.284 139 c CA -1.277 55.076 56.329 0.040 0.000 1.343 139 c CB -0.827 41.667 42.510 -0.026 0.000 1.825 139 c HN 0.293 nan 8.230 nan 0.000 0.518 140 K N 2.455 122.890 120.400 0.058 0.000 2.326 140 K HA 0.235 4.556 4.320 0.001 0.000 0.275 140 K C -0.023 176.612 176.600 0.059 0.000 1.018 140 K CA 0.175 56.498 56.287 0.059 0.000 0.962 140 K CB 0.842 33.373 32.500 0.051 0.000 0.953 140 K HN 0.676 nan 8.250 nan 0.000 0.475 141 R N 1.009 121.544 120.500 0.058 0.000 2.371 141 R HA 0.317 4.657 4.340 0.001 0.000 0.312 141 R C 0.239 176.568 176.300 0.049 0.000 0.980 141 R CA 0.330 56.464 56.100 0.057 0.000 0.867 141 R CB 0.582 30.917 30.300 0.059 0.000 1.163 141 R HN 0.897 nan 8.270 nan 0.000 0.492 142 G N 4.929 113.758 108.800 0.048 0.000 2.528 142 G HA2 -0.294 3.667 3.960 0.001 0.000 0.262 142 G HA3 -0.294 3.667 3.960 0.001 0.000 0.262 142 G C -1.425 173.496 174.900 0.036 0.000 1.200 142 G CA -0.041 45.083 45.100 0.040 0.000 0.951 142 G HN 0.532 nan 8.290 nan 0.000 0.566 143 P HA 0.188 nan 4.420 nan 0.000 0.227 143 P C 1.217 178.534 177.300 0.028 0.000 1.161 143 P CA 1.805 64.921 63.100 0.027 0.000 0.788 143 P CB -0.186 31.528 31.700 0.022 0.000 0.822 144 G N 0.755 109.573 108.800 0.030 0.000 2.562 144 G HA2 0.361 4.321 3.960 0.001 0.000 0.275 144 G HA3 0.361 4.321 3.960 0.001 0.000 0.275 144 G C -0.068 174.856 174.900 0.040 0.000 1.196 144 G CA -0.160 44.958 45.100 0.030 0.000 0.908 144 G HN 0.262 nan 8.290 nan 0.000 0.524 145 S N -0.918 114.806 115.700 0.040 0.000 2.632 145 S HA 0.822 5.293 4.470 0.001 0.000 0.267 145 S C 0.450 175.095 174.600 0.075 0.000 1.276 145 S CA 0.105 58.341 58.200 0.060 0.000 0.998 145 S CB 1.667 64.898 63.200 0.052 0.000 0.953 145 S HN 1.479 nan 8.310 nan 0.000 0.547 146 G N -0.176 108.694 108.800 0.117 0.000 2.664 146 G HA2 0.659 4.619 3.960 0.001 0.000 0.303 146 G HA3 0.659 4.619 3.960 0.001 0.000 0.303 146 G C -1.824 173.235 174.900 0.264 0.000 1.243 146 G CA -0.627 44.560 45.100 0.144 0.000 0.826 146 G HN 0.733 nan 8.290 nan 0.000 0.498 147 F N -1.690 118.242 119.950 -0.030 0.000 2.877 147 F HA 0.648 5.175 4.527 0.001 0.000 0.319 147 F C -1.172 174.540 175.800 -0.146 0.000 1.174 147 F CA -1.680 56.249 58.000 -0.119 0.000 0.903 147 F CB 0.890 39.921 39.000 0.052 0.000 1.357 147 F HN 0.435 nan 8.300 nan 0.000 0.472 148 F N 2.206 121.949 119.950 -0.344 0.000 2.602 148 F HA 0.101 4.628 4.527 0.001 0.000 0.385 148 F C 1.689 177.479 175.800 -0.016 0.000 1.063 148 F CA 0.794 58.660 58.000 -0.223 0.000 1.233 148 F CB 0.315 39.070 39.000 -0.409 0.000 1.067 148 F HN 0.453 nan 8.300 nan 0.000 0.564 149 S N 1.669 117.443 115.700 0.123 0.000 2.419 149 S HA -0.226 4.244 4.470 0.001 0.000 0.235 149 S C 1.676 176.290 174.600 0.023 0.000 1.019 149 S CA 0.964 59.209 58.200 0.076 0.000 0.982 149 S CB -0.240 62.977 63.200 0.029 0.000 0.789 149 S HN 0.630 nan 8.310 nan 0.000 0.490 150 R N 0.252 120.734 120.500 -0.030 0.000 2.334 150 R HA 0.517 4.857 4.340 0.001 0.000 0.216 150 R C -0.206 176.129 176.300 0.058 0.000 0.905 150 R CA 0.051 56.041 56.100 -0.184 0.000 1.064 150 R CB -0.005 30.064 30.300 -0.385 0.000 1.046 150 R HN 0.420 nan 8.270 nan 0.000 0.508 151 L N -0.881 120.458 121.223 0.194 0.000 2.323 151 L HA 0.444 4.784 4.340 0.001 0.000 0.265 151 L C -0.538 176.523 176.870 0.318 0.000 1.012 151 L CA -0.914 54.087 54.840 0.269 0.000 0.820 151 L CB 2.237 44.479 42.059 0.305 0.000 1.334 151 L HN 0.024 nan 8.230 nan 0.000 0.427 152 N N 0.518 119.335 118.700 0.196 0.000 2.531 152 N HA 0.174 4.915 4.740 0.001 0.000 0.268 152 N C -1.469 174.041 175.510 -0.000 0.000 1.023 152 N CA -0.645 52.461 53.050 0.093 0.000 0.896 152 N CB 1.123 39.624 38.487 0.024 0.000 1.233 152 N HN 0.467 nan 8.380 nan 0.000 0.512 153 W N 6.591 127.710 121.300 -0.302 0.000 2.437 153 W HA 0.321 4.981 4.660 0.001 0.000 0.312 153 W C -1.496 174.848 176.519 -0.292 0.000 1.242 153 W CA -0.724 56.370 57.345 -0.418 0.000 1.340 153 W CB 0.089 29.046 29.460 -0.838 0.000 1.327 153 W HN 0.357 nan 8.180 nan 0.000 0.476 154 L N 6.607 127.938 121.223 0.180 0.000 2.275 154 L HA 0.404 4.744 4.340 0.001 0.000 0.288 154 L C 0.815 177.799 176.870 0.190 0.000 1.046 154 L CA -0.196 54.653 54.840 0.016 0.000 0.805 154 L CB 1.059 43.037 42.059 -0.134 0.000 1.193 154 L HN 0.394 nan 8.230 nan 0.000 0.426 155 T N -0.089 114.435 114.554 -0.050 0.000 2.926 155 T HA 0.718 5.069 4.350 0.001 0.000 0.289 155 T C -0.150 174.499 174.700 -0.086 0.000 1.054 155 T CA -1.222 60.846 62.100 -0.054 0.000 1.015 155 T CB 1.612 70.276 68.868 -0.340 0.000 1.167 155 T HN 0.381 nan 8.240 nan 0.000 0.526 156 K N 0.078 120.481 120.400 0.006 0.000 2.230 156 K HA 0.491 4.811 4.320 0.001 0.000 0.253 156 K C -0.211 176.343 176.600 -0.077 0.000 1.008 156 K CA -0.364 55.915 56.287 -0.012 0.000 0.910 156 K CB 0.197 32.766 32.500 0.114 0.000 0.994 156 K HN 0.397 nan 8.250 nan 0.000 0.495 157 S N 0.967 116.628 115.700 -0.065 0.000 2.448 157 S HA 0.476 4.947 4.470 0.001 0.000 0.320 157 S C 0.766 175.351 174.600 -0.025 0.000 1.071 157 S CA 0.121 58.289 58.200 -0.053 0.000 1.113 157 S CB 0.010 63.179 63.200 -0.051 0.000 0.972 157 S HN 0.946 nan 8.310 nan 0.000 0.465 158 G N 4.285 113.067 108.800 -0.029 0.000 2.879 158 G HA2 -0.419 3.541 3.960 0.001 0.000 0.353 158 G HA3 -0.419 3.541 3.960 0.001 0.000 0.353 158 G C 1.440 176.338 174.900 -0.004 0.000 1.182 158 G CA 1.351 46.440 45.100 -0.019 0.000 0.957 158 G HN 1.140 nan 8.290 nan 0.000 0.587 159 S N -0.271 115.432 115.700 0.005 0.000 2.395 159 S HA 0.304 4.774 4.470 0.001 0.000 0.225 159 S C 1.150 175.774 174.600 0.039 0.000 1.027 159 S CA 1.852 60.063 58.200 0.018 0.000 0.965 159 S CB -0.253 62.956 63.200 0.015 0.000 0.812 159 S HN 1.722 nan 8.310 nan 0.000 0.482 160 T N -1.152 113.431 114.554 0.047 0.000 2.901 160 T HA 0.619 4.970 4.350 0.001 0.000 0.293 160 T C -1.691 173.093 174.700 0.139 0.000 1.084 160 T CA -0.713 61.439 62.100 0.086 0.000 1.008 160 T CB 1.682 70.589 68.868 0.065 0.000 1.170 160 T HN 0.151 nan 8.240 nan 0.000 0.509 161 Y N 2.666 122.993 120.300 0.044 0.000 2.322 161 Y HA 0.493 5.044 4.550 0.001 0.000 0.324 161 Y C -2.721 173.214 175.900 0.058 0.000 1.027 161 Y CA -2.448 55.690 58.100 0.063 0.000 1.179 161 Y CB 1.671 40.188 38.460 0.095 0.000 1.136 161 Y HN 0.528 nan 8.280 nan 0.000 0.449 162 P HA 0.153 nan 4.420 nan 0.000 0.275 162 P C -0.774 176.683 177.300 0.262 0.000 1.266 162 P CA -0.254 62.963 63.100 0.196 0.000 0.793 162 P CB 1.611 33.365 31.700 0.091 0.000 1.074 163 V N 1.839 121.847 119.914 0.157 0.000 2.387 163 V HA -0.003 4.117 4.120 0.001 0.000 0.260 163 V C 0.761 176.936 176.094 0.135 0.000 1.054 163 V CA -0.219 62.164 62.300 0.137 0.000 0.967 163 V CB -0.428 31.441 31.823 0.076 0.000 1.036 163 V HN 0.323 nan 8.190 nan 0.000 0.481 164 L N 5.128 126.465 121.223 0.191 0.000 2.453 164 L HA 0.268 4.609 4.340 0.001 0.000 0.272 164 L C 0.407 177.352 176.870 0.125 0.000 1.182 164 L CA 0.564 55.520 54.840 0.194 0.000 0.858 164 L CB 0.126 42.377 42.059 0.320 0.000 1.120 164 L HN 0.795 nan 8.230 nan 0.000 0.474 165 N N 2.305 121.053 118.700 0.080 0.000 2.701 165 N HA 0.460 5.200 4.740 0.001 0.000 0.258 165 N C -1.300 174.207 175.510 -0.005 0.000 1.262 165 N CA -0.465 52.604 53.050 0.031 0.000 0.780 165 N CB 0.929 39.424 38.487 0.013 0.000 1.380 165 N HN 0.303 nan 8.380 nan 0.000 0.548 166 V N -0.428 119.478 119.914 -0.013 0.000 3.046 166 V HA 0.841 4.961 4.120 0.001 0.000 0.316 166 V C -0.125 175.952 176.094 -0.029 0.000 1.104 166 V CA -0.447 61.813 62.300 -0.067 0.000 1.006 166 V CB 1.760 33.466 31.823 -0.194 0.000 1.058 166 V HN 0.367 nan 8.190 nan 0.000 0.440 167 T N 3.444 117.969 114.554 -0.048 0.000 2.900 167 T HA 0.726 5.076 4.350 0.001 0.000 0.295 167 T C -0.996 173.654 174.700 -0.083 0.000 1.044 167 T CA -0.207 61.866 62.100 -0.046 0.000 0.995 167 T CB 1.478 70.311 68.868 -0.057 0.000 1.072 167 T HN 0.938 nan 8.240 nan 0.000 0.473 168 M N 4.111 123.666 119.600 -0.074 0.000 2.122 168 M HA 0.448 4.928 4.480 0.001 0.000 0.269 168 M C -2.903 173.366 176.300 -0.052 0.000 0.954 168 M CA -2.130 53.093 55.300 -0.129 0.000 0.998 168 M CB 1.508 33.993 32.600 -0.192 0.000 1.755 168 M HN 0.157 nan 8.290 nan 0.000 0.459 169 P HA 0.243 nan 4.420 nan 0.000 0.275 169 P C -0.981 176.289 177.300 -0.051 0.000 1.228 169 P CA -0.204 62.867 63.100 -0.049 0.000 0.786 169 P CB 0.492 32.156 31.700 -0.060 0.000 0.927 170 N N 2.226 120.888 118.700 -0.063 0.000 2.558 170 N HA 0.112 4.852 4.740 0.001 0.000 0.233 170 N C 0.031 175.446 175.510 -0.159 0.000 1.038 170 N CA 0.135 53.106 53.050 -0.132 0.000 0.934 170 N CB -0.838 37.567 38.487 -0.137 0.000 1.175 170 N HN 0.269 nan 8.380 nan 0.000 0.512 171 N N 1.160 119.760 118.700 -0.167 0.000 2.299 171 N HA 0.055 4.795 4.740 0.001 0.000 0.187 171 N C -0.503 174.896 175.510 -0.185 0.000 1.099 171 N CA -0.169 52.796 53.050 -0.141 0.000 0.867 171 N CB 0.559 38.990 38.487 -0.095 0.000 0.974 171 N HN 0.541 nan 8.380 nan 0.000 0.477 172 D N 0.435 120.639 120.400 -0.327 0.000 2.447 172 D HA 0.021 4.662 4.640 0.001 0.000 0.265 172 D C 0.516 176.575 176.300 -0.402 0.000 1.250 172 D CA 0.058 53.804 54.000 -0.423 0.000 1.046 172 D CB 0.395 40.652 40.800 -0.905 0.000 1.095 172 D HN 0.260 nan 8.370 nan 0.000 0.555 173 N N -0.104 118.419 118.700 -0.296 0.000 2.238 173 N HA 0.032 4.772 4.740 0.001 0.000 0.222 173 N C -0.470 175.014 175.510 -0.044 0.000 1.133 173 N CA -0.262 52.717 53.050 -0.119 0.000 0.854 173 N CB -0.022 38.468 38.487 0.006 0.000 1.041 173 N HN 0.250 nan 8.380 nan 0.000 0.510 174 F N -1.052 118.865 119.950 -0.057 0.000 2.611 174 F HA 0.632 5.160 4.527 0.001 0.000 0.324 174 F C -0.510 175.237 175.800 -0.088 0.000 1.061 174 F CA -1.554 56.412 58.000 -0.057 0.000 0.954 174 F CB 0.447 39.419 39.000 -0.047 0.000 1.301 174 F HN -0.355 nan 8.300 nan 0.000 0.482 175 D N 1.211 121.716 120.400 0.176 0.000 2.345 175 D HA 0.275 4.915 4.640 0.001 0.000 0.247 175 D C -0.758 175.618 176.300 0.127 0.000 1.108 175 D CA -0.087 53.960 54.000 0.079 0.000 0.894 175 D CB 1.247 42.103 40.800 0.093 0.000 1.203 175 D HN 0.491 nan 8.370 nan 0.000 0.430 176 K N 1.227 121.595 120.400 -0.053 0.000 2.274 176 K HA 0.410 4.731 4.320 0.001 0.000 0.262 176 K C -0.690 175.881 176.600 -0.048 0.000 0.961 176 K CA -0.988 55.179 56.287 -0.200 0.000 0.833 176 K CB 2.015 34.126 32.500 -0.649 0.000 1.102 176 K HN 0.185 nan 8.250 nan 0.000 0.436 177 L N 3.906 125.181 121.223 0.086 0.000 2.264 177 L HA 0.344 4.684 4.340 0.001 0.000 0.289 177 L C -1.541 175.484 176.870 0.258 0.000 1.044 177 L CA -0.136 54.836 54.840 0.221 0.000 0.807 177 L CB 0.169 42.374 42.059 0.243 0.000 1.192 177 L HN 0.435 nan 8.230 nan 0.000 0.425 178 Y N 5.741 126.334 120.300 0.489 0.000 2.331 178 Y HA 0.512 5.063 4.550 0.001 0.000 0.338 178 Y C -0.014 176.221 175.900 0.559 0.000 0.992 178 Y CA -0.742 57.689 58.100 0.552 0.000 1.121 178 Y CB 1.385 40.154 38.460 0.515 0.000 1.184 178 Y HN 0.350 nan 8.280 nan 0.000 0.469 179 I N 4.895 125.866 120.570 0.669 0.000 2.336 179 I HA 0.254 4.424 4.170 0.001 0.000 0.292 179 I C -0.392 175.989 176.117 0.441 0.000 0.991 179 I CA -0.871 60.668 61.300 0.398 0.000 1.227 179 I CB 0.522 38.682 38.000 0.267 0.000 1.366 179 I HN 0.774 nan 8.210 nan 0.000 0.466 180 W N 4.850 126.274 121.300 0.208 0.000 3.098 180 W HA 0.836 5.497 4.660 0.000 0.000 0.367 180 W C -0.710 175.880 176.519 0.118 0.000 1.163 180 W CA -1.100 56.322 57.345 0.128 0.000 1.113 180 W CB 1.154 30.671 29.460 0.095 0.000 1.501 180 W HN 0.612 nan 8.180 nan 0.000 0.598 181 G N 0.012 109.111 108.800 0.498 0.000 2.634 181 G HA2 0.644 4.604 3.960 0.001 0.000 0.309 181 G HA3 0.644 4.604 3.960 0.001 0.000 0.309 181 G C -2.362 172.726 174.900 0.314 0.000 1.299 181 G CA -0.923 44.369 45.100 0.319 0.000 0.798 181 G HN 0.758 nan 8.290 nan 0.000 0.490 182 I N -0.584 120.074 120.570 0.147 0.000 2.827 182 I HA 0.471 4.641 4.170 0.001 0.000 0.298 182 I C -1.385 174.638 176.117 -0.156 0.000 1.235 182 I CA -0.968 60.319 61.300 -0.023 0.000 1.021 182 I CB 2.498 40.485 38.000 -0.021 0.000 1.259 182 I HN 0.697 nan 8.210 nan 0.000 0.427 183 H N 6.231 125.110 119.070 -0.319 0.000 2.476 183 H HA 0.377 4.933 4.556 0.001 0.000 0.328 183 H C -1.270 173.929 175.328 -0.215 0.000 1.073 183 H CA -0.581 55.323 56.048 -0.241 0.000 1.229 183 H CB 0.885 30.556 29.762 -0.151 0.000 1.432 183 H HN 0.552 nan 8.280 nan 0.000 0.477 184 H N 6.650 125.584 119.070 -0.227 0.000 2.685 184 H HA 0.214 4.771 4.556 0.001 0.000 0.286 184 H C -2.325 172.818 175.328 -0.308 0.000 1.102 184 H CA -1.959 53.987 56.048 -0.170 0.000 1.254 184 H CB 0.988 30.717 29.762 -0.055 0.000 1.397 184 H HN 0.509 nan 8.280 nan 0.000 0.473 185 P HA 0.034 nan 4.420 nan 0.000 0.272 185 P C 0.692 178.031 177.300 0.065 0.000 1.230 185 P CA -0.056 63.038 63.100 -0.011 0.000 0.788 185 P CB 1.064 32.876 31.700 0.186 0.000 0.949 186 S N -0.848 114.914 115.700 0.103 0.000 2.395 186 S HA -0.005 4.465 4.470 0.001 0.000 0.225 186 S C 0.940 175.596 174.600 0.092 0.000 1.027 186 S CA 1.229 59.487 58.200 0.095 0.000 0.965 186 S CB -0.572 62.695 63.200 0.111 0.000 0.812 186 S HN 0.738 nan 8.310 nan 0.000 0.482 187 T N -0.922 113.695 114.554 0.104 0.000 2.901 187 T HA 0.433 4.783 4.350 0.001 0.000 0.293 187 T C 0.390 175.145 174.700 0.092 0.000 1.084 187 T CA -0.860 61.293 62.100 0.089 0.000 1.008 187 T CB 1.230 70.148 68.868 0.083 0.000 1.170 187 T HN -0.179 nan 8.240 nan 0.000 0.509 188 N N 0.151 118.896 118.700 0.075 0.000 2.289 188 N HA -0.104 4.636 4.740 0.001 0.000 0.184 188 N C 1.766 177.319 175.510 0.072 0.000 1.016 188 N CA 1.198 54.291 53.050 0.072 0.000 0.872 188 N CB -0.155 38.366 38.487 0.056 0.000 0.973 188 N HN 0.656 nan 8.380 nan 0.000 0.433 189 Q N 0.321 120.160 119.800 0.066 0.000 2.079 189 Q HA -0.110 4.230 4.340 0.001 0.000 0.200 189 Q C 1.783 177.821 176.000 0.064 0.000 0.974 189 Q CA 0.915 56.752 55.803 0.057 0.000 0.840 189 Q CB -0.100 28.669 28.738 0.051 0.000 0.898 189 Q HN 0.453 nan 8.270 nan 0.000 0.430 190 E N 0.786 121.040 120.200 0.090 0.000 2.077 190 E HA -0.287 4.063 4.350 0.001 0.000 0.193 190 E C 2.068 178.737 176.600 0.116 0.000 0.989 190 E CA 1.222 57.688 56.400 0.111 0.000 0.800 190 E CB 0.149 29.952 29.700 0.172 0.000 0.746 190 E HN 0.165 nan 8.360 nan 0.000 0.452 191 Q N 0.376 120.272 119.800 0.160 0.000 2.002 191 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 191 Q C 2.181 178.262 176.000 0.135 0.000 0.988 191 Q CA 3.259 59.196 55.803 0.223 0.000 0.843 191 Q CB -0.849 27.999 28.738 0.183 0.000 0.908 191 Q HN 0.397 nan 8.270 nan 0.000 0.420 192 T N -2.453 112.150 114.554 0.083 0.000 2.915 192 T HA -0.020 4.331 4.350 0.001 0.000 0.269 192 T C 2.034 176.742 174.700 0.012 0.000 1.071 192 T CA 1.236 63.368 62.100 0.054 0.000 1.132 192 T CB -0.445 68.451 68.868 0.046 0.000 0.878 192 T HN 0.201 nan 8.240 nan 0.000 0.479 193 S N 1.674 117.367 115.700 -0.012 0.000 2.355 193 S HA 0.130 4.600 4.470 0.001 0.000 0.222 193 S C 1.937 176.460 174.600 -0.129 0.000 1.031 193 S CA 1.143 59.313 58.200 -0.051 0.000 0.993 193 S CB -0.420 62.753 63.200 -0.044 0.000 0.859 193 S HN 0.437 nan 8.310 nan 0.000 0.453 194 L N -1.051 120.016 121.223 -0.261 0.000 2.127 194 L HA 0.069 4.409 4.340 0.001 0.000 0.203 194 L C 1.294 177.852 176.870 -0.520 0.000 1.080 194 L CA 1.031 55.533 54.840 -0.563 0.000 0.768 194 L CB -0.218 41.226 42.059 -1.025 0.000 0.924 194 L HN 0.331 nan 8.230 nan 0.000 0.444 195 Y N -2.452 117.909 120.300 0.102 0.000 2.557 195 Y HA 0.323 4.873 4.550 0.001 0.000 0.247 195 Y C 1.412 177.314 175.900 0.002 0.000 1.164 195 Y CA -0.507 57.620 58.100 0.045 0.000 1.218 195 Y CB 0.158 38.530 38.460 -0.146 0.000 1.210 195 Y HN -0.214 nan 8.280 nan 0.000 0.529 196 V N -1.399 118.583 119.914 0.113 0.000 0.565 196 V HA -0.490 3.631 4.120 0.001 0.000 0.092 196 V C 0.882 177.016 176.094 0.066 0.000 1.978 196 V CA 1.912 64.264 62.300 0.087 0.000 3.460 196 V CB -1.269 30.626 31.823 0.121 0.000 0.751 196 V HN 0.445 nan 8.190 nan 0.000 0.781 197 Q N -0.150 119.678 119.800 0.046 0.000 2.349 197 Q HA 0.479 4.820 4.340 0.001 0.000 0.287 197 Q C 1.040 177.060 176.000 0.034 0.000 1.044 197 Q CA 0.567 56.383 55.803 0.021 0.000 0.918 197 Q CB 0.683 29.406 28.738 -0.025 0.000 1.242 197 Q HN 0.760 nan 8.270 nan 0.000 0.405 198 A N 1.981 124.819 122.820 0.030 0.000 2.209 198 A HA 0.055 4.375 4.320 0.001 0.000 0.212 198 A C -0.000 177.604 177.584 0.035 0.000 1.158 198 A CA 0.434 52.495 52.037 0.040 0.000 0.742 198 A CB 0.405 19.424 19.000 0.033 0.000 0.790 198 A HN 0.456 nan 8.150 nan 0.000 0.472 199 S N -1.191 114.516 115.700 0.011 0.000 2.689 199 S HA 0.532 5.002 4.470 0.001 0.000 0.274 199 S C 0.166 174.737 174.600 -0.048 0.000 1.176 199 S CA -0.458 57.740 58.200 -0.004 0.000 1.014 199 S CB 1.326 64.526 63.200 -0.000 0.000 1.071 199 S HN 0.608 nan 8.310 nan 0.000 0.478 200 G N 1.544 110.290 108.800 -0.089 0.000 2.525 200 G HA2 0.768 4.728 3.960 0.001 0.000 0.287 200 G HA3 0.768 4.728 3.960 0.001 0.000 0.287 200 G C -0.476 174.350 174.900 -0.124 0.000 1.350 200 G CA -0.504 44.495 45.100 -0.169 0.000 1.039 200 G HN 0.654 nan 8.290 nan 0.000 0.513 201 R N -1.782 118.633 120.500 -0.141 0.000 2.634 201 R HA 0.461 4.801 4.340 0.001 0.000 0.263 201 R C -2.452 173.773 176.300 -0.125 0.000 1.060 201 R CA -0.453 55.584 56.100 -0.105 0.000 0.898 201 R CB 1.784 32.037 30.300 -0.077 0.000 1.253 201 R HN 0.436 nan 8.270 nan 0.000 0.461 202 V N 2.320 122.158 119.914 -0.126 0.000 2.577 202 V HA 0.490 4.610 4.120 0.001 0.000 0.303 202 V C -0.639 175.339 176.094 -0.195 0.000 1.042 202 V CA -0.568 61.625 62.300 -0.178 0.000 0.872 202 V CB 2.259 33.972 31.823 -0.182 0.000 0.998 202 V HN 0.833 nan 8.190 nan 0.000 0.423 203 T N 4.206 118.632 114.554 -0.214 0.000 2.809 203 T HA 0.620 4.970 4.350 0.001 0.000 0.284 203 T C -0.637 173.889 174.700 -0.291 0.000 0.992 203 T CA -0.409 61.573 62.100 -0.196 0.000 0.957 203 T CB 1.630 70.427 68.868 -0.119 0.000 0.942 203 T HN 0.327 nan 8.240 nan 0.000 0.439 204 V N 3.905 123.613 119.914 -0.343 0.000 2.487 204 V HA 0.735 4.856 4.120 0.001 0.000 0.298 204 V C -0.273 175.725 176.094 -0.160 0.000 1.028 204 V CA -0.634 61.432 62.300 -0.391 0.000 0.860 204 V CB 1.755 33.092 31.823 -0.811 0.000 0.991 204 V HN 1.083 nan 8.190 nan 0.000 0.427 205 S N 2.437 118.068 115.700 -0.115 0.000 2.595 205 S HA 0.896 5.366 4.470 0.001 0.000 0.281 205 S C -0.364 174.221 174.600 -0.026 0.000 1.117 205 S CA -0.717 57.453 58.200 -0.049 0.000 0.873 205 S CB 2.281 65.451 63.200 -0.049 0.000 1.108 205 S HN 0.838 nan 8.310 nan 0.000 0.477 206 T N -1.906 112.649 114.554 0.002 0.000 2.807 206 T HA 0.543 4.894 4.350 0.001 0.000 0.277 206 T C 0.754 175.456 174.700 0.004 0.000 1.006 206 T CA -1.164 60.944 62.100 0.013 0.000 1.006 206 T CB 1.160 70.054 68.868 0.043 0.000 1.274 206 T HN 0.817 nan 8.240 nan 0.000 0.569 207 R N 0.052 120.554 120.500 0.004 0.000 2.313 207 R HA 0.188 4.528 4.340 0.001 0.000 0.199 207 R C 1.647 177.950 176.300 0.004 0.000 0.958 207 R CA 0.156 56.256 56.100 -0.001 0.000 1.047 207 R CB -0.349 29.949 30.300 -0.004 0.000 0.955 207 R HN 0.718 nan 8.270 nan 0.000 0.481 208 R N 0.145 120.652 120.500 0.012 0.000 2.437 208 R HA 0.222 4.562 4.340 0.001 0.000 0.257 208 R C -0.297 176.012 176.300 0.015 0.000 0.927 208 R CA 0.116 56.224 56.100 0.014 0.000 1.078 208 R CB 0.615 30.927 30.300 0.021 0.000 1.161 208 R HN 0.201 nan 8.270 nan 0.000 0.529 209 S N 0.298 116.007 115.700 0.014 0.000 2.588 209 S HA 0.473 4.943 4.470 0.001 0.000 0.269 209 S C -1.595 173.006 174.600 0.003 0.000 1.157 209 S CA -1.055 57.151 58.200 0.009 0.000 0.824 209 S CB 1.951 65.159 63.200 0.014 0.000 1.126 209 S HN 0.291 nan 8.310 nan 0.000 0.464 210 Q N 0.003 119.801 119.800 -0.003 0.000 2.353 210 Q HA 0.641 4.981 4.340 0.001 0.000 0.275 210 Q C -1.959 174.036 176.000 -0.009 0.000 1.029 210 Q CA -0.936 54.859 55.803 -0.013 0.000 0.848 210 Q CB 1.684 30.409 28.738 -0.023 0.000 1.390 210 Q HN 0.764 nan 8.270 nan 0.000 0.401 211 Q N 0.727 120.523 119.800 -0.007 0.000 2.285 211 Q HA 0.681 5.021 4.340 0.001 0.000 0.269 211 Q C -1.163 174.819 176.000 -0.030 0.000 1.030 211 Q CA -0.902 54.903 55.803 0.003 0.000 0.788 211 Q CB 2.278 31.052 28.738 0.060 0.000 1.266 211 Q HN 0.624 nan 8.270 nan 0.000 0.438 212 T N 3.165 117.694 114.554 -0.041 0.000 2.792 212 T HA 0.618 4.969 4.350 0.001 0.000 0.280 212 T C -0.602 174.062 174.700 -0.059 0.000 0.990 212 T CA -0.394 61.668 62.100 -0.062 0.000 0.960 212 T CB 0.609 69.447 68.868 -0.051 0.000 0.939 212 T HN 0.421 nan 8.240 nan 0.000 0.439 213 I N 3.894 124.418 120.570 -0.078 0.000 2.474 213 I HA 0.546 4.717 4.170 0.001 0.000 0.294 213 I C -0.462 175.637 176.117 -0.030 0.000 1.005 213 I CA -0.983 60.280 61.300 -0.062 0.000 1.113 213 I CB 1.687 39.592 38.000 -0.159 0.000 1.289 213 I HN 0.568 nan 8.210 nan 0.000 0.436 214 I N 5.164 125.741 120.570 0.011 0.000 2.493 214 I HA 0.743 4.913 4.170 0.001 0.000 0.298 214 I C -2.533 173.627 176.117 0.072 0.000 0.998 214 I CA -2.193 59.114 61.300 0.010 0.000 1.137 214 I CB 0.969 38.972 38.000 0.006 0.000 1.310 214 I HN 0.306 nan 8.210 nan 0.000 0.445 215 P HA 0.140 nan 4.420 nan 0.000 0.271 215 P C -1.279 176.178 177.300 0.263 0.000 1.244 215 P CA -0.257 62.947 63.100 0.174 0.000 0.793 215 P CB 0.412 32.118 31.700 0.010 0.000 0.984 216 N N 0.377 119.344 118.700 0.446 0.000 2.491 216 N HA 0.397 5.138 4.740 0.001 0.000 0.274 216 N C -0.529 175.034 175.510 0.088 0.000 1.023 216 N CA -0.592 52.520 53.050 0.104 0.000 0.902 216 N CB 1.199 39.600 38.487 -0.143 0.000 1.267 216 N HN 0.315 nan 8.380 nan 0.000 0.503 217 I N 2.030 122.642 120.570 0.069 0.000 2.395 217 I HA 0.570 4.740 4.170 0.001 0.000 0.289 217 I C 0.897 177.039 176.117 0.041 0.000 1.023 217 I CA -0.008 61.332 61.300 0.067 0.000 1.350 217 I CB 0.993 39.035 38.000 0.069 0.000 1.409 217 I HN 0.638 nan 8.210 nan 0.000 0.507 218 G N 3.174 112.000 108.800 0.043 0.000 2.355 218 G HA2 0.209 4.169 3.960 0.001 0.000 0.296 218 G HA3 0.209 4.169 3.960 0.001 0.000 0.296 218 G C -1.422 173.502 174.900 0.041 0.000 1.507 218 G CA -0.769 44.351 45.100 0.033 0.000 0.823 218 G HN 0.445 nan 8.290 nan 0.000 0.569 219 S N 0.229 115.955 115.700 0.044 0.000 2.528 219 S HA 0.618 5.089 4.470 0.001 0.000 0.277 219 S C 0.503 175.129 174.600 0.044 0.000 1.297 219 S CA -0.242 57.992 58.200 0.057 0.000 1.052 219 S CB 1.259 64.496 63.200 0.063 0.000 0.917 219 S HN 0.630 nan 8.310 nan 0.000 0.492 220 R N 1.552 122.083 120.500 0.052 0.000 2.923 220 R HA 0.569 4.910 4.340 0.001 0.000 0.252 220 R C -2.852 173.488 176.300 0.068 0.000 1.130 220 R CA -2.143 53.980 56.100 0.038 0.000 1.043 220 R CB 0.143 30.455 30.300 0.019 0.000 1.205 220 R HN 0.330 nan 8.270 nan 0.000 0.495 221 P HA -0.073 nan 4.420 nan 0.000 0.271 221 P C -0.867 176.526 177.300 0.156 0.000 1.216 221 P CA -0.169 62.992 63.100 0.102 0.000 0.771 221 P CB 0.413 32.151 31.700 0.063 0.000 0.864 222 W N 5.334 126.624 121.300 -0.017 0.000 2.520 222 W HA 0.100 4.761 4.660 0.001 0.000 0.337 222 W C -1.478 175.024 176.519 -0.029 0.000 1.406 222 W CA 0.754 58.088 57.345 -0.019 0.000 1.318 222 W CB 0.193 29.646 29.460 -0.012 0.000 1.338 222 W HN 0.070 nan 8.180 nan 0.000 0.570 223 V N 8.569 128.408 119.914 -0.125 0.000 2.482 223 V HA 0.249 4.369 4.120 0.001 0.000 0.295 223 V C 0.541 176.444 176.094 -0.318 0.000 1.026 223 V CA -1.031 61.192 62.300 -0.128 0.000 0.856 223 V CB 1.585 33.348 31.823 -0.100 0.000 1.001 223 V HN 0.609 nan 8.190 nan 0.000 0.424 224 R N 3.594 123.955 120.500 -0.231 0.000 3.405 224 R HA -0.250 4.090 4.340 0.001 0.000 0.258 224 R C 1.273 177.298 176.300 -0.458 0.000 1.030 224 R CA 0.841 56.800 56.100 -0.235 0.000 0.691 224 R CB -1.387 28.824 30.300 -0.148 0.000 1.093 224 R HN 1.598 nan 8.270 nan 0.000 0.448 225 G N -1.536 106.669 108.800 -0.993 0.000 2.225 225 G HA2 -0.306 3.654 3.960 0.001 0.000 0.254 225 G HA3 -0.306 3.654 3.960 0.001 0.000 0.254 225 G C -0.083 173.880 174.900 -1.562 0.000 0.988 225 G CA 0.486 44.707 45.100 -1.465 0.000 0.625 225 G HN 0.328 nan 8.290 nan 0.000 0.527 226 Q N 0.029 119.227 119.800 -1.003 0.000 2.274 226 Q HA 0.737 5.077 4.340 0.001 0.000 0.260 226 Q C 0.416 176.201 176.000 -0.358 0.000 0.974 226 Q CA -0.245 55.209 55.803 -0.581 0.000 0.876 226 Q CB 1.729 30.139 28.738 -0.547 0.000 1.297 226 Q HN 0.126 nan 8.270 nan 0.000 0.446 227 S N -0.053 115.571 115.700 -0.126 0.000 2.559 227 S HA 0.161 4.632 4.470 0.001 0.000 0.226 227 S C 0.233 174.851 174.600 0.030 0.000 1.000 227 S CA -0.225 57.985 58.200 0.016 0.000 0.948 227 S CB 0.523 63.792 63.200 0.115 0.000 0.870 227 S HN 0.494 nan 8.310 nan 0.000 0.497 228 S N 1.896 117.617 115.700 0.034 0.000 2.722 228 S HA 0.686 5.156 4.470 0.001 0.000 0.292 228 S C -0.177 174.497 174.600 0.122 0.000 1.135 228 S CA -0.962 57.296 58.200 0.096 0.000 1.003 228 S CB 1.029 64.355 63.200 0.211 0.000 1.067 228 S HN 0.117 nan 8.310 nan 0.000 0.546 229 R N 0.723 121.337 120.500 0.190 0.000 2.771 229 R HA 0.562 4.902 4.340 0.001 0.000 0.274 229 R C -0.757 175.752 176.300 0.349 0.000 0.987 229 R CA -0.680 55.580 56.100 0.267 0.000 0.908 229 R CB 1.405 31.828 30.300 0.205 0.000 1.213 229 R HN 0.873 nan 8.270 nan 0.000 0.468 230 I N -1.831 118.972 120.570 0.388 0.000 2.648 230 I HA 0.627 4.798 4.170 0.001 0.000 0.304 230 I C -0.523 175.730 176.117 0.227 0.000 1.009 230 I CA -0.481 60.964 61.300 0.241 0.000 1.114 230 I CB 2.410 40.524 38.000 0.191 0.000 1.293 230 I HN 0.274 nan 8.210 nan 0.000 0.449 231 S N 6.028 121.825 115.700 0.162 0.000 2.482 231 S HA 0.626 5.097 4.470 0.001 0.000 0.303 231 S C -0.329 174.251 174.600 -0.033 0.000 1.091 231 S CA -0.659 57.608 58.200 0.111 0.000 1.057 231 S CB 1.583 64.906 63.200 0.205 0.000 1.031 231 S HN 0.410 nan 8.310 nan 0.000 0.485 232 I N 2.605 123.052 120.570 -0.206 0.000 2.488 232 I HA 0.478 4.648 4.170 0.001 0.000 0.299 232 I C -0.650 175.088 176.117 -0.631 0.000 0.984 232 I CA -0.511 60.612 61.300 -0.294 0.000 1.250 232 I CB 0.505 38.351 38.000 -0.256 0.000 1.389 232 I HN 0.647 nan 8.210 nan 0.000 0.488 233 Y N 3.720 123.688 120.300 -0.555 0.000 2.638 233 Y HA 0.574 5.124 4.550 0.001 0.000 0.339 233 Y C -0.397 175.094 175.900 -0.681 0.000 1.084 233 Y CA -0.774 56.843 58.100 -0.805 0.000 1.068 233 Y CB 1.968 39.446 38.460 -1.636 0.000 1.294 233 Y HN 0.529 nan 8.280 nan 0.000 0.480 234 W N -0.416 120.673 121.300 -0.353 0.000 2.950 234 W HA 0.783 5.443 4.660 0.000 0.000 0.340 234 W C -1.924 174.700 176.519 0.175 0.000 1.139 234 W CA -1.187 56.103 57.345 -0.090 0.000 1.188 234 W CB 1.405 30.833 29.460 -0.054 0.000 1.426 234 W HN 0.422 nan 8.180 nan 0.000 0.531 235 T N 3.222 118.126 114.554 0.583 0.000 2.937 235 T HA 0.419 4.769 4.350 0.001 0.000 0.297 235 T C -0.320 174.698 174.700 0.531 0.000 0.991 235 T CA -0.466 61.927 62.100 0.488 0.000 0.990 235 T CB 1.520 70.716 68.868 0.546 0.000 0.991 235 T HN 0.282 nan 8.240 nan 0.000 0.440 236 I N 2.883 123.717 120.570 0.440 0.000 2.428 236 I HA 0.444 4.614 4.170 0.001 0.000 0.289 236 I C -0.307 175.975 176.117 0.274 0.000 1.019 236 I CA -0.775 60.736 61.300 0.353 0.000 1.351 236 I CB 1.366 39.562 38.000 0.326 0.000 1.412 236 I HN 0.248 nan 8.210 nan 0.000 0.513 237 V N 6.697 126.748 119.914 0.227 0.000 2.407 237 V HA 0.295 4.415 4.120 0.001 0.000 0.291 237 V C 0.027 176.159 176.094 0.064 0.000 1.018 237 V CA -1.023 61.380 62.300 0.173 0.000 0.842 237 V CB 1.423 33.404 31.823 0.264 0.000 0.996 237 V HN 0.578 nan 8.190 nan 0.000 0.426 238 K N 4.702 125.130 120.400 0.047 0.000 2.168 238 K HA 0.384 4.705 4.320 0.001 0.000 0.258 238 K C -2.591 173.982 176.600 -0.044 0.000 1.010 238 K CA -2.428 53.864 56.287 0.008 0.000 0.929 238 K CB 0.209 32.721 32.500 0.020 0.000 0.998 238 K HN 0.281 nan 8.250 nan 0.000 0.479 239 P HA -0.036 nan 4.420 nan 0.000 0.264 239 P C 0.630 177.884 177.300 -0.078 0.000 1.183 239 P CA 1.058 64.085 63.100 -0.121 0.000 0.763 239 P CB 0.280 31.912 31.700 -0.112 0.000 0.807 240 G N 1.351 110.098 108.800 -0.089 0.000 2.179 240 G HA2 -0.226 3.734 3.960 0.001 0.000 0.260 240 G HA3 -0.226 3.734 3.960 0.001 0.000 0.260 240 G C 0.362 175.237 174.900 -0.042 0.000 0.977 240 G CA 0.232 45.295 45.100 -0.060 0.000 0.641 240 G HN 0.578 nan 8.290 nan 0.000 0.533 241 D N -0.386 119.993 120.400 -0.034 0.000 2.539 241 D HA 0.696 5.336 4.640 0.001 0.000 0.280 241 D C 0.633 176.926 176.300 -0.011 0.000 1.208 241 D CA 0.533 54.526 54.000 -0.013 0.000 1.088 241 D CB 1.635 42.440 40.800 0.007 0.000 1.149 241 D HN 0.820 nan 8.370 nan 0.000 0.596 242 V N -0.465 119.449 119.914 -0.001 0.000 2.971 242 V HA 0.533 4.654 4.120 0.001 0.000 0.309 242 V C -0.766 175.327 176.094 -0.001 0.000 1.130 242 V CA -1.114 61.181 62.300 -0.008 0.000 0.964 242 V CB 1.556 33.365 31.823 -0.023 0.000 1.029 242 V HN 0.414 nan 8.190 nan 0.000 0.427 243 L N 3.508 124.721 121.223 -0.017 0.000 2.307 243 L HA 0.841 5.182 4.340 0.001 0.000 0.282 243 L C -0.535 176.298 176.870 -0.061 0.000 1.051 243 L CA 0.026 54.829 54.840 -0.061 0.000 0.804 243 L CB 1.611 43.552 42.059 -0.197 0.000 1.197 243 L HN 0.640 nan 8.230 nan 0.000 0.431 244 V N 6.638 126.508 119.914 -0.073 0.000 2.483 244 V HA 0.472 4.593 4.120 0.001 0.000 0.297 244 V C -0.258 175.775 176.094 -0.102 0.000 1.027 244 V CA -0.425 61.836 62.300 -0.064 0.000 0.855 244 V CB 1.710 33.501 31.823 -0.053 0.000 0.995 244 V HN 0.592 nan 8.190 nan 0.000 0.424 245 I N 5.177 125.701 120.570 -0.077 0.000 2.362 245 I HA 0.464 4.634 4.170 0.001 0.000 0.289 245 I C -0.304 175.787 176.117 -0.043 0.000 0.994 245 I CA -0.282 60.947 61.300 -0.118 0.000 1.158 245 I CB 1.566 39.526 38.000 -0.068 0.000 1.315 245 I HN 0.566 nan 8.210 nan 0.000 0.451 246 N N 4.997 123.649 118.700 -0.080 0.000 2.314 246 N HA 0.512 5.253 4.740 0.001 0.000 0.294 246 N C -1.587 173.895 175.510 -0.046 0.000 1.029 246 N CA -0.035 52.996 53.050 -0.032 0.000 0.845 246 N CB 2.255 40.716 38.487 -0.043 0.000 1.321 246 N HN 0.620 nan 8.380 nan 0.000 0.481 247 S N 2.180 117.887 115.700 0.012 0.000 2.543 247 S HA 0.326 4.796 4.470 0.001 0.000 0.274 247 S C -1.208 173.425 174.600 0.055 0.000 1.149 247 S CA -0.761 57.435 58.200 -0.008 0.000 0.866 247 S CB 0.576 63.760 63.200 -0.026 0.000 1.111 247 S HN 0.701 nan 8.310 nan 0.000 0.457 248 N N 2.040 120.717 118.700 -0.038 0.000 2.497 248 N HA 0.411 5.151 4.740 0.001 0.000 0.284 248 N C 0.050 175.281 175.510 -0.463 0.000 1.459 248 N CA -0.018 52.991 53.050 -0.067 0.000 0.899 248 N CB 0.995 39.466 38.487 -0.026 0.000 1.316 248 N HN 1.073 nan 8.380 nan 0.000 0.500 249 G N 0.818 109.255 108.800 -0.605 0.000 2.318 249 G HA2 0.137 4.097 3.960 0.001 0.000 0.302 249 G HA3 0.137 4.097 3.960 0.001 0.000 0.302 249 G C -0.560 173.962 174.900 -0.630 0.000 1.633 249 G CA -0.533 44.035 45.100 -0.888 0.000 0.965 249 G HN 0.097 nan 8.290 nan 0.000 0.698 250 N N -1.983 116.095 118.700 -1.038 0.000 2.909 250 N HA -0.165 4.575 4.740 0.001 0.000 0.242 250 N C 0.584 175.862 175.510 -0.387 0.000 0.975 250 N CA 1.043 53.514 53.050 -0.966 0.000 0.921 250 N CB -0.979 37.144 38.487 -0.607 0.000 1.112 250 N HN 0.833 nan 8.380 nan 0.000 0.581 251 L N 1.516 122.610 121.223 -0.216 0.000 2.455 251 L HA 0.163 4.504 4.340 0.001 0.000 0.272 251 L C -0.097 176.708 176.870 -0.108 0.000 1.174 251 L CA 0.229 54.990 54.840 -0.132 0.000 0.869 251 L CB 0.219 42.193 42.059 -0.141 0.000 1.130 251 L HN 0.076 nan 8.230 nan 0.000 0.474 252 I N 5.491 126.018 120.570 -0.071 0.000 2.337 252 I HA 0.261 4.431 4.170 0.001 0.000 0.285 252 I C 0.711 176.809 176.117 -0.032 0.000 1.041 252 I CA -0.346 60.922 61.300 -0.053 0.000 1.199 252 I CB 0.754 38.760 38.000 0.011 0.000 1.370 252 I HN 0.561 nan 8.210 nan 0.000 0.470 253 A N 10.134 132.831 122.820 -0.205 0.000 2.322 253 A HA 0.705 5.026 4.320 0.001 0.000 0.269 253 A C -2.269 175.271 177.584 -0.073 0.000 1.094 253 A CA -1.060 50.779 52.037 -0.329 0.000 0.807 253 A CB -0.026 18.394 19.000 -0.966 0.000 1.047 253 A HN 0.442 nan 8.150 nan 0.000 0.487 254 P HA 0.265 nan 4.420 nan 0.000 0.276 254 P C -0.485 176.966 177.300 0.253 0.000 1.244 254 P CA -0.265 62.963 63.100 0.212 0.000 0.801 254 P CB 0.824 32.723 31.700 0.332 0.000 1.006 255 R N 0.787 121.587 120.500 0.499 0.000 2.468 255 R HA 0.466 4.806 4.340 0.001 0.000 0.280 255 R C 0.943 177.618 176.300 0.626 0.000 0.963 255 R CA -0.065 56.385 56.100 0.584 0.000 1.083 255 R CB 0.303 30.915 30.300 0.520 0.000 1.200 255 R HN 0.786 nan 8.270 nan 0.000 0.541 256 G N 0.780 109.960 108.800 0.634 0.000 2.302 256 G HA2 -0.085 3.876 3.960 0.001 0.000 0.264 256 G HA3 -0.085 3.876 3.960 0.001 0.000 0.264 256 G C -1.777 173.112 174.900 -0.018 0.000 1.335 256 G CA -0.827 44.395 45.100 0.203 0.000 0.982 256 G HN 0.173 nan 8.290 nan 0.000 0.473 257 Y N -1.206 118.728 120.300 -0.610 0.000 2.598 257 Y HA 0.871 5.421 4.550 0.001 0.000 0.340 257 Y C -0.764 174.816 175.900 -0.534 0.000 1.038 257 Y CA -2.289 55.501 58.100 -0.518 0.000 1.100 257 Y CB 1.182 39.276 38.460 -0.609 0.000 1.281 257 Y HN 0.474 nan 8.280 nan 0.000 0.488 258 F N 1.684 121.770 119.950 0.227 0.000 2.399 258 F HA 0.476 5.003 4.527 0.001 0.000 0.334 258 F C 0.346 176.312 175.800 0.276 0.000 1.097 258 F CA -0.795 57.347 58.000 0.236 0.000 1.076 258 F CB 1.488 40.615 39.000 0.212 0.000 1.162 258 F HN 0.343 nan 8.300 nan 0.000 0.495 259 K N 3.499 124.095 120.400 0.326 0.000 2.270 259 K HA 0.390 4.710 4.320 0.001 0.000 0.276 259 K C -0.458 176.214 176.600 0.120 0.000 1.023 259 K CA -0.180 56.217 56.287 0.184 0.000 0.955 259 K CB 0.789 33.257 32.500 -0.054 0.000 0.975 259 K HN 0.570 nan 8.250 nan 0.000 0.471 260 M N 3.625 123.275 119.600 0.084 0.000 2.336 260 M HA 0.346 4.826 4.480 0.001 0.000 0.342 260 M C -0.103 176.189 176.300 -0.013 0.000 1.128 260 M CA -0.602 54.720 55.300 0.035 0.000 1.016 260 M CB 1.738 34.373 32.600 0.057 0.000 1.665 260 M HN 0.587 nan 8.290 nan 0.000 0.445 261 R N 0.489 120.959 120.500 -0.051 0.000 2.867 261 R HA 0.712 5.053 4.340 0.001 0.000 0.268 261 R C -1.153 175.116 176.300 -0.052 0.000 1.014 261 R CA -0.889 55.176 56.100 -0.057 0.000 0.946 261 R CB 1.213 31.458 30.300 -0.092 0.000 1.208 261 R HN 0.399 nan 8.270 nan 0.000 0.477 262 T N 0.775 115.308 114.554 -0.036 0.000 2.743 262 T HA 0.548 4.898 4.350 0.001 0.000 0.293 262 T C -0.146 174.534 174.700 -0.034 0.000 0.945 262 T CA 0.097 62.181 62.100 -0.027 0.000 1.030 262 T CB 1.316 70.178 68.868 -0.011 0.000 0.912 262 T HN 0.742 nan 8.240 nan 0.000 0.483 263 G N 2.090 110.870 108.800 -0.032 0.000 2.871 263 G HA2 0.547 4.508 3.960 0.001 0.000 0.282 263 G HA3 0.547 4.508 3.960 0.001 0.000 0.282 263 G C -0.907 173.995 174.900 0.002 0.000 1.212 263 G CA -0.967 44.116 45.100 -0.028 0.000 0.812 263 G HN 0.590 nan 8.290 nan 0.000 0.547 264 K N -0.368 120.049 120.400 0.028 0.000 2.792 264 K HA 0.535 4.856 4.320 0.001 0.000 0.207 264 K C -0.217 176.490 176.600 0.178 0.000 1.103 264 K CA -0.204 56.130 56.287 0.079 0.000 1.048 264 K CB 0.900 33.441 32.500 0.067 0.000 0.777 264 K HN 0.233 nan 8.250 nan 0.000 0.468 265 S N 0.000 115.762 115.700 0.102 0.000 2.585 265 S HA 0.588 5.058 4.470 0.001 0.000 0.277 265 S C -0.467 174.239 174.600 0.176 0.000 1.241 265 S CA -0.767 57.504 58.200 0.118 0.000 1.041 265 S CB 1.635 64.784 63.200 -0.086 0.000 0.987 265 S HN 0.336 nan 8.310 nan 0.000 0.512 266 S N 0.255 116.065 115.700 0.183 0.000 2.790 266 S HA 0.746 5.216 4.470 0.001 0.000 0.292 266 S C -1.683 172.953 174.600 0.060 0.000 1.197 266 S CA -0.732 57.538 58.200 0.117 0.000 0.851 266 S CB 0.926 64.202 63.200 0.126 0.000 1.217 266 S HN 0.700 nan 8.310 nan 0.000 0.526 267 I N 1.621 122.179 120.570 -0.020 0.000 2.828 267 I HA 0.714 4.885 4.170 0.001 0.000 0.302 267 I C -1.242 174.835 176.117 -0.067 0.000 1.101 267 I CA -0.827 60.429 61.300 -0.073 0.000 1.031 267 I CB 1.871 39.786 38.000 -0.141 0.000 1.231 267 I HN 0.817 nan 8.210 nan 0.000 0.427 268 M N 5.602 125.164 119.600 -0.063 0.000 2.484 268 M HA 0.534 5.014 4.480 0.001 0.000 0.289 268 M C -1.759 174.519 176.300 -0.037 0.000 1.206 268 M CA -0.662 54.608 55.300 -0.049 0.000 0.892 268 M CB 2.454 35.017 32.600 -0.062 0.000 1.712 268 M HN 0.526 nan 8.290 nan 0.000 0.462 269 R N 2.081 122.563 120.500 -0.028 0.000 2.295 269 R HA 0.649 4.989 4.340 0.001 0.000 0.324 269 R C -1.205 175.082 176.300 -0.022 0.000 0.968 269 R CA -0.473 55.613 56.100 -0.023 0.000 0.837 269 R CB 1.894 32.182 30.300 -0.019 0.000 1.133 269 R HN 0.650 nan 8.270 nan 0.000 0.450 270 S N 1.216 116.902 115.700 -0.024 0.000 2.543 270 S HA 0.161 4.631 4.470 0.001 0.000 0.273 270 S C -1.004 173.586 174.600 -0.017 0.000 1.152 270 S CA -0.830 57.359 58.200 -0.018 0.000 0.910 270 S CB 1.397 64.585 63.200 -0.020 0.000 1.105 270 S HN 0.626 nan 8.310 nan 0.000 0.465 271 D N 2.626 123.021 120.400 -0.008 0.000 2.427 271 D HA 0.272 4.913 4.640 0.001 0.000 0.224 271 D C 0.632 176.930 176.300 -0.003 0.000 1.157 271 D CA 0.058 54.055 54.000 -0.005 0.000 0.828 271 D CB 0.846 41.647 40.800 0.001 0.000 0.974 271 D HN 0.654 nan 8.370 nan 0.000 0.498 272 A N 2.582 125.399 122.820 -0.004 0.000 2.425 272 A HA 0.318 4.639 4.320 0.001 0.000 0.249 272 A C -2.065 175.518 177.584 -0.002 0.000 1.084 272 A CA -0.886 51.152 52.037 0.001 0.000 0.781 272 A CB 0.109 19.112 19.000 0.005 0.000 1.019 272 A HN -0.031 nan 8.150 nan 0.000 0.490 273 P HA 0.201 nan 4.420 nan 0.000 0.271 273 P C -0.637 176.664 177.300 0.001 0.000 1.216 273 P CA 0.279 63.380 63.100 0.001 0.000 0.776 273 P CB 0.561 32.264 31.700 0.005 0.000 0.881 274 I N 2.327 122.895 120.570 -0.003 0.000 2.396 274 I HA 0.275 4.445 4.170 0.001 0.000 0.292 274 I C 0.765 176.885 176.117 0.005 0.000 0.999 274 I CA 0.226 61.527 61.300 0.001 0.000 1.310 274 I CB 0.980 38.975 38.000 -0.008 0.000 1.404 274 I HN 0.387 nan 8.210 nan 0.000 0.496 275 D N 3.021 123.427 120.400 0.011 0.000 2.610 275 D HA 0.371 5.011 4.640 0.001 0.000 0.271 275 D C -1.187 175.121 176.300 0.013 0.000 1.174 275 D CA -0.377 53.630 54.000 0.011 0.000 0.949 275 D CB 2.072 42.879 40.800 0.012 0.000 1.430 275 D HN 0.310 nan 8.370 nan 0.000 0.467 276 T N 1.110 115.671 114.554 0.011 0.000 2.753 276 T HA 0.609 4.959 4.350 0.001 0.000 0.297 276 T C -0.458 174.249 174.700 0.012 0.000 0.981 276 T CA -0.274 61.833 62.100 0.011 0.000 0.956 276 T CB -0.758 68.115 68.868 0.008 0.000 0.936 276 T HN 0.617 nan 8.240 nan 0.000 0.463 277 c N 2.226 120.834 118.600 0.014 0.000 3.259 277 c HA 0.784 5.355 4.570 0.001 0.000 0.344 277 c C -1.042 173.056 174.090 0.014 0.000 1.401 277 c CA -1.604 54.733 56.329 0.013 0.000 1.219 277 c CB 0.314 42.834 42.510 0.016 0.000 1.521 277 c HN 0.997 nan 8.230 nan 0.000 0.455 278 I N 0.934 121.509 120.570 0.009 0.000 2.474 278 I HA 0.818 4.989 4.170 0.001 0.000 0.294 278 I C -0.496 175.627 176.117 0.011 0.000 1.005 278 I CA 0.170 61.472 61.300 0.003 0.000 1.113 278 I CB 1.758 39.752 38.000 -0.011 0.000 1.289 278 I HN 1.074 nan 8.210 nan 0.000 0.436 279 S N 4.010 119.721 115.700 0.019 0.000 2.542 279 S HA 0.342 4.812 4.470 0.001 0.000 0.276 279 S C -0.111 174.525 174.600 0.061 0.000 1.148 279 S CA -0.573 57.650 58.200 0.038 0.000 0.886 279 S CB 1.684 64.917 63.200 0.056 0.000 1.109 279 S HN 0.862 nan 8.310 nan 0.000 0.458 280 E N 0.903 121.144 120.200 0.068 0.000 2.307 280 E HA 0.098 4.448 4.350 0.001 0.000 0.195 280 E C 0.360 177.090 176.600 0.216 0.000 0.975 280 E CA 0.264 56.741 56.400 0.128 0.000 0.878 280 E CB 0.574 30.314 29.700 0.067 0.000 0.845 280 E HN 0.504 nan 8.360 nan 0.000 0.488 281 c N 1.945 120.624 118.600 0.132 0.000 2.285 281 c HA 0.517 5.088 4.570 0.001 0.000 0.335 281 c C -0.080 174.088 174.090 0.129 0.000 1.267 281 c CA -0.632 55.763 56.329 0.110 0.000 1.762 281 c CB -1.157 41.395 42.510 0.069 0.000 2.365 281 c HN 0.132 nan 8.230 nan 0.000 0.527 282 I N 5.038 125.699 120.570 0.152 0.000 2.562 282 I HA 0.515 4.685 4.170 0.001 0.000 0.301 282 I C 0.453 176.633 176.117 0.106 0.000 1.003 282 I CA 0.110 61.492 61.300 0.137 0.000 1.127 282 I CB 2.291 40.392 38.000 0.168 0.000 1.304 282 I HN 0.555 nan 8.210 nan 0.000 0.446 283 T N 4.978 119.576 114.554 0.074 0.000 2.903 283 T HA 0.301 4.651 4.350 0.001 0.000 0.299 283 T C -2.145 172.575 174.700 0.034 0.000 1.093 283 T CA -1.145 60.987 62.100 0.054 0.000 1.002 283 T CB 2.345 71.247 68.868 0.058 0.000 1.127 283 T HN 0.247 nan 8.240 nan 0.000 0.488 284 P HA -0.067 nan 4.420 nan 0.000 0.218 284 P C 0.647 177.954 177.300 0.011 0.000 1.146 284 P CA 1.044 64.147 63.100 0.006 0.000 0.813 284 P CB 0.084 31.782 31.700 -0.004 0.000 0.778 285 N N -1.087 117.625 118.700 0.020 0.000 2.521 285 N HA 0.235 4.975 4.740 0.001 0.000 0.188 285 N C 0.871 176.397 175.510 0.027 0.000 1.146 285 N CA 0.939 54.003 53.050 0.023 0.000 0.893 285 N CB -0.123 38.383 38.487 0.031 0.000 0.975 285 N HN 0.140 nan 8.380 nan 0.000 0.451 286 G N -1.341 107.477 108.800 0.029 0.000 2.479 286 G HA2 -0.108 3.852 3.960 0.001 0.000 0.686 286 G HA3 -0.108 3.852 3.960 0.001 0.000 0.686 286 G C -0.780 174.148 174.900 0.045 0.000 1.295 286 G CA -0.879 44.241 45.100 0.033 0.000 0.922 286 G HN 0.058 nan 8.290 nan 0.000 0.582 287 S N -0.676 115.054 115.700 0.050 0.000 2.603 287 S HA 0.728 5.198 4.470 0.001 0.000 0.268 287 S C 0.669 175.301 174.600 0.053 0.000 1.317 287 S CA 0.461 58.698 58.200 0.061 0.000 1.012 287 S CB 0.586 63.825 63.200 0.065 0.000 0.926 287 S HN 1.325 nan 8.310 nan 0.000 0.539 288 I N -0.810 119.794 120.570 0.057 0.000 2.865 288 I HA 0.650 4.820 4.170 0.001 0.000 0.302 288 I C -2.913 173.231 176.117 0.044 0.000 1.140 288 I CA -2.911 58.419 61.300 0.050 0.000 1.021 288 I CB 2.442 40.477 38.000 0.057 0.000 1.233 288 I HN 0.351 nan 8.210 nan 0.000 0.427 289 P HA 0.195 nan 4.420 nan 0.000 0.278 289 P C -0.868 176.444 177.300 0.020 0.000 1.238 289 P CA -0.292 62.822 63.100 0.025 0.000 0.794 289 P CB 0.844 32.555 31.700 0.019 0.000 0.955 290 N N 0.263 118.970 118.700 0.011 0.000 2.389 290 N HA -0.013 4.727 4.740 0.001 0.000 0.260 290 N C 0.175 175.673 175.510 -0.019 0.000 1.191 290 N CA -0.319 52.730 53.050 -0.002 0.000 0.885 290 N CB -0.793 37.694 38.487 0.000 0.000 1.162 290 N HN 0.293 nan 8.380 nan 0.000 0.512 291 D N -0.342 120.049 120.400 -0.015 0.000 2.224 291 D HA -0.070 4.570 4.640 0.001 0.000 0.205 291 D C 0.170 176.446 176.300 -0.041 0.000 0.965 291 D CA 0.890 54.875 54.000 -0.024 0.000 0.852 291 D CB 0.194 40.987 40.800 -0.012 0.000 0.947 291 D HN 0.161 nan 8.370 nan 0.000 0.494 292 K N 0.450 120.826 120.400 -0.040 0.000 2.087 292 K HA 0.200 4.520 4.320 0.001 0.000 0.255 292 K C -1.669 174.845 176.600 -0.144 0.000 0.988 292 K CA -1.794 54.456 56.287 -0.063 0.000 0.915 292 K CB 1.303 33.793 32.500 -0.018 0.000 1.043 292 K HN -0.066 nan 8.250 nan 0.000 0.457 293 P HA -0.035 nan 4.420 nan 0.000 0.227 293 P C -0.402 176.445 177.300 -0.755 0.000 1.161 293 P CA 1.001 63.745 63.100 -0.593 0.000 0.788 293 P CB 0.368 31.566 31.700 -0.837 0.000 0.822 294 F N 0.073 120.018 119.950 -0.009 0.000 2.577 294 F HA 0.477 5.004 4.527 0.000 0.000 0.318 294 F C 0.313 176.101 175.800 -0.020 0.000 1.065 294 F CA -1.079 56.909 58.000 -0.021 0.000 0.929 294 F CB 1.809 40.782 39.000 -0.046 0.000 1.237 294 F HN -0.262 nan 8.300 nan 0.000 0.468 295 Q N 0.287 120.185 119.800 0.163 0.000 2.456 295 Q HA 0.378 4.718 4.340 0.001 0.000 0.283 295 Q C -1.309 174.706 176.000 0.025 0.000 1.084 295 Q CA -0.897 54.967 55.803 0.102 0.000 0.801 295 Q CB 1.964 30.777 28.738 0.125 0.000 1.434 295 Q HN 0.634 nan 8.270 nan 0.000 0.419 296 N N 0.690 119.410 118.700 0.033 0.000 2.305 296 N HA 0.110 4.850 4.740 0.001 0.000 0.248 296 N C -0.340 175.285 175.510 0.192 0.000 1.290 296 N CA 0.165 53.197 53.050 -0.030 0.000 0.873 296 N CB 0.836 39.275 38.487 -0.080 0.000 1.261 296 N HN 0.420 nan 8.380 nan 0.000 0.504 297 V N 0.562 120.609 119.914 0.222 0.000 2.379 297 V HA 0.121 4.241 4.120 0.001 0.000 0.243 297 V C 0.699 176.905 176.094 0.186 0.000 1.035 297 V CA 1.014 63.415 62.300 0.168 0.000 1.035 297 V CB -0.192 31.700 31.823 0.115 0.000 0.673 297 V HN 0.408 nan 8.190 nan 0.000 0.457 298 N N -0.685 118.132 118.700 0.196 0.000 2.636 298 N HA 0.122 4.862 4.740 0.001 0.000 0.261 298 N C 0.229 175.593 175.510 -0.243 0.000 1.195 298 N CA -0.317 52.726 53.050 -0.011 0.000 0.902 298 N CB 1.842 40.323 38.487 -0.011 0.000 1.627 298 N HN 0.243 nan 8.380 nan 0.000 0.491 299 K N 1.305 121.295 120.400 -0.683 0.000 2.486 299 K HA 0.208 4.528 4.320 0.001 0.000 0.194 299 K C 0.256 176.705 176.600 -0.252 0.000 1.033 299 K CA 0.581 56.424 56.287 -0.740 0.000 1.004 299 K CB 0.190 32.205 32.500 -0.807 0.000 0.798 299 K HN 0.412 nan 8.250 nan 0.000 0.495 300 I N 3.231 123.709 120.570 -0.153 0.000 2.304 300 I HA 0.115 4.285 4.170 0.001 0.000 0.291 300 I C -0.243 175.871 176.117 -0.006 0.000 1.018 300 I CA -0.530 60.734 61.300 -0.060 0.000 1.260 300 I CB 1.435 39.406 38.000 -0.048 0.000 1.390 300 I HN 0.200 nan 8.210 nan 0.000 0.475 301 T N 2.377 116.947 114.554 0.027 0.000 2.864 301 T HA 0.543 4.894 4.350 0.001 0.000 0.299 301 T C -1.211 173.551 174.700 0.104 0.000 1.166 301 T CA -0.898 61.239 62.100 0.061 0.000 1.007 301 T CB 2.215 71.115 68.868 0.053 0.000 1.219 301 T HN 0.391 nan 8.240 nan 0.000 0.506 302 Y N 0.049 120.334 120.300 -0.025 0.000 2.361 302 Y HA 0.595 5.146 4.550 0.001 0.000 0.328 302 Y C 0.162 176.014 175.900 -0.080 0.000 1.044 302 Y CA 0.808 58.870 58.100 -0.065 0.000 1.085 302 Y CB 1.130 39.532 38.460 -0.096 0.000 1.194 302 Y HN 1.523 nan 8.280 nan 0.000 0.438 303 G N 2.656 111.078 108.800 -0.629 0.000 2.396 303 G HA2 0.228 4.189 3.960 0.001 0.000 0.254 303 G HA3 0.228 4.189 3.960 0.001 0.000 0.254 303 G C -0.996 173.824 174.900 -0.134 0.000 1.248 303 G CA -0.504 44.364 45.100 -0.387 0.000 1.033 303 G HN 1.406 nan 8.290 nan 0.000 0.502 304 A N -0.367 122.441 122.820 -0.020 0.000 2.899 304 A HA 0.526 4.846 4.320 0.001 0.000 0.287 304 A C 0.680 178.264 177.584 -0.001 0.000 1.715 304 A CA 0.896 52.926 52.037 -0.012 0.000 1.393 304 A CB -1.316 17.687 19.000 0.005 0.000 1.070 304 A HN 1.526 nan 8.150 nan 0.000 0.587 305 c N 2.135 120.732 118.600 -0.005 0.000 2.470 305 c HA 0.642 5.212 4.570 0.001 0.000 0.341 305 c C -2.055 172.044 174.090 0.015 0.000 1.190 305 c CA -0.988 55.351 56.329 0.018 0.000 1.904 305 c CB 1.274 43.805 42.510 0.035 0.000 2.354 305 c HN 0.654 nan 8.230 nan 0.000 0.509 306 P HA 0.236 nan 4.420 nan 0.000 0.272 306 P C -0.968 176.377 177.300 0.075 0.000 1.223 306 P CA -0.225 62.879 63.100 0.007 0.000 0.784 306 P CB 0.397 32.102 31.700 0.009 0.000 0.923 307 K N 1.539 121.996 120.400 0.095 0.000 2.379 307 K HA 0.100 4.420 4.320 0.001 0.000 0.284 307 K C -0.270 176.489 176.600 0.265 0.000 1.044 307 K CA 0.034 56.440 56.287 0.199 0.000 0.974 307 K CB -0.324 32.337 32.500 0.269 0.000 0.962 307 K HN 0.389 nan 8.250 nan 0.000 0.474 308 Y N 2.762 123.133 120.300 0.118 0.000 2.425 308 Y HA 0.291 4.841 4.550 0.001 0.000 0.331 308 Y C -0.209 175.738 175.900 0.079 0.000 1.157 308 Y CA 0.071 58.227 58.100 0.093 0.000 1.372 308 Y CB 0.574 39.068 38.460 0.056 0.000 1.253 308 Y HN 0.320 nan 8.280 nan 0.000 0.536 309 V N 6.722 126.215 119.914 -0.702 0.000 3.130 309 V HA 0.239 4.359 4.120 0.001 0.000 0.310 309 V C 0.235 175.877 176.094 -0.753 0.000 1.158 309 V CA -0.926 61.055 62.300 -0.533 0.000 1.029 309 V CB 2.403 34.026 31.823 -0.332 0.000 1.057 309 V HN 0.894 nan 8.190 nan 0.000 0.436 310 K N 0.638 120.811 120.400 -0.380 0.000 2.116 310 K HA 0.071 4.391 4.320 0.001 0.000 0.203 310 K C 0.330 176.813 176.600 -0.195 0.000 1.052 310 K CA 0.634 56.778 56.287 -0.238 0.000 0.952 310 K CB 0.046 32.482 32.500 -0.107 0.000 0.729 310 K HN 0.598 nan 8.250 nan 0.000 0.446 311 Q N 0.971 120.657 119.800 -0.190 0.000 2.395 311 Q HA -0.031 4.309 4.340 0.001 0.000 0.271 311 Q C 0.593 176.525 176.000 -0.112 0.000 1.026 311 Q CA 0.305 56.028 55.803 -0.133 0.000 0.900 311 Q CB 0.457 29.111 28.738 -0.140 0.000 1.266 311 Q HN 0.286 nan 8.270 nan 0.000 0.430 312 N N -0.192 118.468 118.700 -0.066 0.000 2.205 312 N HA 0.017 4.757 4.740 0.001 0.000 0.201 312 N C -0.542 174.954 175.510 -0.022 0.000 1.128 312 N CA 0.109 53.134 53.050 -0.041 0.000 0.867 312 N CB 1.011 39.485 38.487 -0.021 0.000 0.996 312 N HN 0.443 nan 8.380 nan 0.000 0.503 313 T N 0.184 114.722 114.554 -0.025 0.000 2.993 313 T HA 0.555 4.906 4.350 0.001 0.000 0.312 313 T C -2.338 172.353 174.700 -0.016 0.000 1.115 313 T CA -0.573 61.521 62.100 -0.009 0.000 1.027 313 T CB 1.235 70.100 68.868 -0.005 0.000 1.116 313 T HN -0.008 nan 8.240 nan 0.000 0.464 314 L N 4.218 125.443 121.223 0.003 0.000 2.620 314 L HA 0.514 4.854 4.340 0.001 0.000 0.261 314 L C -0.708 176.179 176.870 0.028 0.000 0.978 314 L CA -0.290 54.552 54.840 0.002 0.000 0.897 314 L CB 1.597 43.648 42.059 -0.014 0.000 1.207 314 L HN 0.654 nan 8.230 nan 0.000 0.425 315 K N 3.853 124.264 120.400 0.017 0.000 2.234 315 K HA 0.474 4.794 4.320 0.001 0.000 0.277 315 K C -0.801 175.813 176.600 0.024 0.000 1.038 315 K CA -0.848 55.452 56.287 0.022 0.000 0.888 315 K CB 1.899 34.407 32.500 0.013 0.000 1.091 315 K HN 0.345 nan 8.250 nan 0.000 0.467 316 L N 3.219 124.461 121.223 0.032 0.000 2.260 316 L HA 0.256 4.597 4.340 0.001 0.000 0.289 316 L C -0.324 176.559 176.870 0.022 0.000 1.057 316 L CA 0.080 54.938 54.840 0.030 0.000 0.811 316 L CB 0.817 42.899 42.059 0.038 0.000 1.184 316 L HN 0.705 nan 8.230 nan 0.000 0.429 317 A N 3.079 125.909 122.820 0.017 0.000 2.492 317 A HA 0.411 4.731 4.320 0.001 0.000 0.254 317 A C 0.830 178.424 177.584 0.017 0.000 1.091 317 A CA 0.361 52.408 52.037 0.015 0.000 0.768 317 A CB -0.236 18.771 19.000 0.012 0.000 1.028 317 A HN 0.852 nan 8.150 nan 0.000 0.498 318 T N 0.182 114.748 114.554 0.020 0.000 3.248 318 T HA 0.554 4.904 4.350 0.001 0.000 0.271 318 T C 0.447 175.166 174.700 0.031 0.000 1.005 318 T CA 0.173 62.286 62.100 0.022 0.000 0.902 318 T CB -0.046 68.835 68.868 0.021 0.000 1.102 318 T HN 1.285 nan 8.240 nan 0.000 0.548 319 G N 1.455 110.275 108.800 0.034 0.000 2.682 319 G HA2 0.607 4.568 3.960 0.001 0.000 0.290 319 G HA3 0.607 4.568 3.960 0.001 0.000 0.290 319 G C -0.474 174.453 174.900 0.045 0.000 1.425 319 G CA -1.338 43.796 45.100 0.057 0.000 0.807 319 G HN 0.488 nan 8.290 nan 0.000 0.482 320 M N -0.425 119.214 119.600 0.066 0.000 2.036 320 M HA 0.591 5.072 4.480 0.001 0.000 0.276 320 M C 0.690 176.999 176.300 0.014 0.000 1.262 320 M CA -0.415 54.899 55.300 0.022 0.000 1.097 320 M CB 0.503 33.105 32.600 0.004 0.000 1.386 320 M HN 0.457 nan 8.290 nan 0.000 0.482 321 R N 1.209 121.695 120.500 -0.023 0.000 2.590 321 R HA 0.072 4.413 4.340 0.001 0.000 0.274 321 R C -0.949 175.360 176.300 0.015 0.000 1.061 321 R CA 0.021 56.114 56.100 -0.011 0.000 1.081 321 R CB 0.293 30.577 30.300 -0.027 0.000 0.984 321 R HN 0.806 nan 8.270 nan 0.000 0.448 322 N N 2.973 121.686 118.700 0.022 0.000 2.439 322 N HA 0.180 4.920 4.740 0.001 0.000 0.249 322 N C -1.648 173.893 175.510 0.051 0.000 1.003 322 N CA -0.403 52.665 53.050 0.030 0.000 0.942 322 N CB 1.331 39.815 38.487 -0.004 0.000 1.115 322 N HN 0.300 nan 8.380 nan 0.000 0.505 323 V N 6.150 126.126 119.914 0.104 0.000 2.266 323 V HA 0.363 4.484 4.120 0.001 0.000 0.266 323 V C -1.850 174.277 176.094 0.055 0.000 1.036 323 V CA -1.280 61.075 62.300 0.090 0.000 0.828 323 V CB 0.458 32.373 31.823 0.153 0.000 1.081 323 V HN 0.663 nan 8.190 nan 0.000 0.449 324 P HA 0.207 nan 4.420 nan 0.000 0.274 324 P C 0.708 178.004 177.300 -0.007 0.000 1.246 324 P CA -0.124 62.975 63.100 -0.002 0.000 0.795 324 P CB 1.809 33.504 31.700 -0.008 0.000 1.006 325 E N 0.501 120.691 120.200 -0.017 0.000 2.204 325 E HA -0.155 4.196 4.350 0.001 0.000 0.195 325 E C 0.355 176.948 176.600 -0.011 0.000 0.990 325 E CA 1.063 57.452 56.400 -0.019 0.000 0.821 325 E CB 0.005 29.691 29.700 -0.022 0.000 0.750 325 E HN 0.456 nan 8.360 nan 0.000 0.477 326 K N 0.316 120.711 120.400 -0.009 0.000 2.842 326 K HA 0.286 4.606 4.320 0.001 0.000 0.176 326 K C -1.029 175.569 176.600 -0.004 0.000 1.080 326 K CA -0.555 55.729 56.287 -0.006 0.000 0.954 326 K CB 1.014 33.510 32.500 -0.006 0.000 1.203 326 K HN -0.239 nan 8.250 nan 0.000 0.611 327 Q N 1.438 121.237 119.800 -0.001 0.000 2.757 327 Q HA -0.059 4.282 4.340 0.001 0.000 0.366 327 Q C -0.271 175.729 176.000 -0.000 0.000 1.083 327 Q CA 1.179 56.983 55.803 0.002 0.000 1.146 327 Q CB 0.295 29.036 28.738 0.005 0.000 1.060 327 Q HN 0.611 nan 8.270 nan 0.000 0.416 328 T N 0.000 114.554 114.554 -0.001 0.000 3.816 328 T HA 0.000 4.350 4.350 0.001 0.000 0.228 328 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 328 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 328 T HN 0.000 nan 8.240 nan 0.000 0.658