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 2ji4_1_A DATA FIRST_RESID 19 DATA SEQUENCE GLVLFSANSN SSCMELSKKI AERLGVEMGK VQVYQEPNRE TRVQIQESVR DATA SEQUENCE GKDVFIIQTV SKDVNTTIME LLIMVYACKT SCAKSIIGVI PYFPYSKQXX DATA SEQUENCE XXXXXSIVSK LLASMMCKAG LTHLITMDLH QKEIQGFFNI PVDNLRASPF DATA SEQUENCE LLQYIQEEIP DYRNAVIVAK SPASAKRAQS FAERLRLGIA VIHXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXPITVVG DVGGRIAIIV DATA SEQUENCE DDIIDDVDSF LAAAETLKER GAYKIFVMAT HGLLSSDAPR RIEESAIDEV DATA SEQUENCE VVTNTIPHEV QKLQCPKIKT VDISMILSEA IRRIHNGESM SYLFRNIGLD 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 19 G C 0.000 174.982 174.900 0.137 0.000 0.946 19 G CA 0.000 45.236 45.100 0.226 0.000 0.502 20 L N -0.325 120.886 121.223 -0.020 0.000 2.381 20 L HA 0.935 5.277 4.340 0.003 0.000 0.268 20 L C -1.323 175.471 176.870 -0.127 0.000 0.997 20 L CA -0.928 53.819 54.840 -0.154 0.000 0.818 20 L CB 2.200 43.891 42.059 -0.615 0.000 1.310 20 L HN 0.503 nan 8.230 nan 0.000 0.416 21 V N 5.268 125.109 119.914 -0.123 0.000 2.686 21 V HA 0.477 4.598 4.120 0.003 0.000 0.306 21 V C -0.419 175.496 176.094 -0.299 0.000 1.065 21 V CA -0.448 61.688 62.300 -0.273 0.000 0.894 21 V CB 1.979 33.556 31.823 -0.411 0.000 1.004 21 V HN 0.654 nan 8.190 nan 0.000 0.424 22 L N 4.628 125.658 121.223 -0.322 0.000 2.322 22 L HA 0.680 5.022 4.340 0.003 0.000 0.281 22 L C -1.147 175.559 176.870 -0.274 0.000 1.014 22 L CA -0.288 54.432 54.840 -0.200 0.000 0.815 22 L CB 1.506 43.520 42.059 -0.074 0.000 1.247 22 L HN 0.409 nan 8.230 nan 0.000 0.421 23 F N 0.384 120.382 119.950 0.080 0.000 2.579 23 F HA 0.525 5.052 4.527 0.001 0.000 0.324 23 F C 0.423 176.260 175.800 0.061 0.000 1.058 23 F CA -0.970 57.066 58.000 0.060 0.000 0.944 23 F CB 2.228 41.260 39.000 0.053 0.000 1.245 23 F HN 0.314 nan 8.300 nan 0.000 0.477 24 S N 0.423 116.286 115.700 0.272 0.000 2.472 24 S HA 0.728 5.200 4.470 0.003 0.000 0.303 24 S C 0.103 174.777 174.600 0.123 0.000 1.099 24 S CA -0.172 58.126 58.200 0.163 0.000 1.077 24 S CB 1.363 64.633 63.200 0.117 0.000 1.031 24 S HN 0.788 nan 8.310 nan 0.000 0.487 25 A N 4.304 127.183 122.820 0.100 0.000 2.423 25 A HA 0.368 4.689 4.320 0.003 0.000 0.246 25 A C 0.380 177.991 177.584 0.046 0.000 1.278 25 A CA -0.421 51.651 52.037 0.057 0.000 0.903 25 A CB -0.640 18.395 19.000 0.059 0.000 0.997 25 A HN 0.815 nan 8.150 nan 0.000 0.510 26 N N -0.060 118.674 118.700 0.058 0.000 2.515 26 N HA 0.323 5.065 4.740 0.003 0.000 0.279 26 N C 0.902 176.440 175.510 0.047 0.000 1.164 26 N CA 0.449 53.529 53.050 0.051 0.000 0.982 26 N CB 1.051 39.572 38.487 0.057 0.000 1.170 26 N HN 0.199 nan 8.380 nan 0.000 0.474 27 S N -0.795 114.931 115.700 0.043 0.000 2.629 27 S HA 0.197 4.669 4.470 0.003 0.000 0.236 27 S C -0.487 174.143 174.600 0.049 0.000 1.010 27 S CA -0.585 57.645 58.200 0.050 0.000 0.981 27 S CB -0.703 62.526 63.200 0.049 0.000 0.919 27 S HN 0.713 nan 8.310 nan 0.000 0.514 28 N N -0.528 118.197 118.700 0.041 0.000 2.242 28 N HA 0.471 5.213 4.740 0.003 0.000 0.292 28 N C 0.350 175.879 175.510 0.031 0.000 1.125 28 N CA -0.628 52.443 53.050 0.035 0.000 0.783 28 N CB 1.290 39.795 38.487 0.030 0.000 1.558 28 N HN -0.157 nan 8.380 nan 0.000 0.472 29 S N 0.576 116.291 115.700 0.026 0.000 2.380 29 S HA -0.263 4.209 4.470 0.003 0.000 0.229 29 S C 1.663 176.274 174.600 0.017 0.000 1.043 29 S CA 2.111 60.324 58.200 0.022 0.000 1.038 29 S CB -0.466 62.744 63.200 0.016 0.000 0.872 29 S HN 0.649 nan 8.310 nan 0.000 0.456 30 S N -0.863 114.845 115.700 0.013 0.000 2.402 30 S HA -0.074 4.397 4.470 0.003 0.000 0.229 30 S C 1.727 176.334 174.600 0.011 0.000 1.021 30 S CA 1.315 59.517 58.200 0.004 0.000 0.974 30 S CB -0.496 62.703 63.200 -0.001 0.000 0.800 30 S HN 0.746 nan 8.310 nan 0.000 0.484 31 C N 1.132 120.447 119.300 0.026 0.000 2.626 31 C HA 0.390 4.852 4.460 0.003 0.000 0.266 31 C C 1.837 176.853 174.990 0.044 0.000 1.317 31 C CA -0.183 58.858 59.018 0.039 0.000 1.716 31 C CB -1.325 26.443 27.740 0.046 0.000 1.819 31 C HN 0.614 nan 8.230 nan 0.000 0.578 32 M N -0.253 119.370 119.600 0.038 0.000 2.333 32 M HA 0.097 4.579 4.480 0.003 0.000 0.257 32 M C 1.674 177.995 176.300 0.035 0.000 1.078 32 M CA 0.258 55.585 55.300 0.044 0.000 1.005 32 M CB -0.095 32.532 32.600 0.045 0.000 1.444 32 M HN 0.174 nan 8.290 nan 0.000 0.496 33 E N 1.422 121.637 120.200 0.025 0.000 2.051 33 E HA -0.157 4.195 4.350 0.003 0.000 0.192 33 E C 1.953 178.567 176.600 0.022 0.000 0.991 33 E CA 1.267 57.677 56.400 0.016 0.000 0.799 33 E CB -0.247 29.453 29.700 0.000 0.000 0.748 33 E HN 0.381 nan 8.360 nan 0.000 0.449 34 L N 1.292 122.533 121.223 0.029 0.000 1.989 34 L HA -0.223 4.119 4.340 0.003 0.000 0.211 34 L C 2.491 179.380 176.870 0.032 0.000 1.071 34 L CA 2.446 57.307 54.840 0.035 0.000 0.749 34 L CB -0.956 41.133 42.059 0.050 0.000 0.890 34 L HN 0.160 nan 8.230 nan 0.000 0.431 35 S N -1.134 114.590 115.700 0.040 0.000 2.370 35 S HA -0.306 4.166 4.470 0.003 0.000 0.226 35 S C 2.154 176.769 174.600 0.025 0.000 1.033 35 S CA 1.497 59.721 58.200 0.039 0.000 1.011 35 S CB -0.612 62.624 63.200 0.060 0.000 0.852 35 S HN 0.396 nan 8.310 nan 0.000 0.457 36 K N 1.501 121.917 120.400 0.027 0.000 2.063 36 K HA 0.021 4.342 4.320 0.003 0.000 0.208 36 K C 2.218 178.824 176.600 0.011 0.000 1.048 36 K CA 1.492 57.791 56.287 0.019 0.000 0.928 36 K CB -0.194 32.318 32.500 0.021 0.000 0.713 36 K HN 0.497 nan 8.250 nan 0.000 0.442 37 K N -0.124 120.283 120.400 0.012 0.000 2.103 37 K HA -0.027 4.295 4.320 0.003 0.000 0.204 37 K C 2.050 178.650 176.600 -0.000 0.000 1.052 37 K CA 1.359 57.652 56.287 0.010 0.000 0.945 37 K CB -0.131 32.381 32.500 0.020 0.000 0.722 37 K HN 0.165 nan 8.250 nan 0.000 0.443 38 I N 1.178 121.744 120.570 -0.008 0.000 2.361 38 I HA -0.258 3.914 4.170 0.003 0.000 0.251 38 I C 2.481 178.570 176.117 -0.048 0.000 1.133 38 I CA 0.977 62.257 61.300 -0.033 0.000 1.413 38 I CB -0.367 37.608 38.000 -0.042 0.000 1.073 38 I HN 0.132 nan 8.210 nan 0.000 0.424 39 A N 0.188 122.989 122.820 -0.032 0.000 1.897 39 A HA -0.202 4.120 4.320 0.003 0.000 0.215 39 A C 2.308 179.873 177.584 -0.031 0.000 1.181 39 A CA 1.344 53.358 52.037 -0.038 0.000 0.620 39 A CB -0.495 18.494 19.000 -0.020 0.000 0.821 39 A HN 0.423 nan 8.150 nan 0.000 0.443 40 E N -0.195 119.995 120.200 -0.017 0.000 2.153 40 E HA -0.196 4.156 4.350 0.003 0.000 0.194 40 E C 2.229 178.820 176.600 -0.016 0.000 0.988 40 E CA 0.968 57.361 56.400 -0.011 0.000 0.811 40 E CB -0.048 29.651 29.700 -0.002 0.000 0.746 40 E HN 0.579 nan 8.360 nan 0.000 0.466 41 R N -0.128 120.360 120.500 -0.020 0.000 2.073 41 R HA -0.045 4.297 4.340 0.003 0.000 0.229 41 R C 2.460 178.737 176.300 -0.038 0.000 1.120 41 R CA 0.994 57.080 56.100 -0.023 0.000 0.967 41 R CB -0.178 30.109 30.300 -0.021 0.000 0.862 41 R HN 0.237 nan 8.270 nan 0.000 0.436 42 L N -0.222 120.966 121.223 -0.058 0.000 2.395 42 L HA 0.113 4.455 4.340 0.003 0.000 0.218 42 L C 0.917 177.755 176.870 -0.054 0.000 1.130 42 L CA 0.537 55.333 54.840 -0.073 0.000 0.826 42 L CB -0.197 41.792 42.059 -0.116 0.000 0.941 42 L HN 0.448 nan 8.230 nan 0.000 0.451 43 G N 1.207 109.983 108.800 -0.041 0.000 2.326 43 G HA2 -0.157 3.805 3.960 0.003 0.000 0.286 43 G HA3 -0.157 3.805 3.960 0.003 0.000 0.286 43 G C -0.151 174.729 174.900 -0.034 0.000 1.096 43 G CA 0.196 45.278 45.100 -0.030 0.000 1.003 43 G HN 0.296 nan 8.290 nan 0.000 0.503 44 V N -4.133 115.757 119.914 -0.039 0.000 3.130 44 V HA 0.895 5.017 4.120 0.003 0.000 0.310 44 V C 0.174 176.252 176.094 -0.026 0.000 1.158 44 V CA -1.696 60.581 62.300 -0.040 0.000 1.029 44 V CB 2.095 33.879 31.823 -0.065 0.000 1.057 44 V HN 0.220 nan 8.190 nan 0.000 0.436 45 E N 2.025 122.214 120.200 -0.019 0.000 2.390 45 E HA 0.332 4.683 4.350 0.003 0.000 0.261 45 E C -0.356 176.241 176.600 -0.006 0.000 1.076 45 E CA -0.414 55.984 56.400 -0.004 0.000 0.905 45 E CB 0.911 30.614 29.700 0.005 0.000 0.984 45 E HN 0.601 nan 8.360 nan 0.000 0.427 46 M N 0.798 120.409 119.600 0.018 0.000 2.228 46 M HA 0.188 4.670 4.480 0.003 0.000 0.326 46 M C 0.811 177.156 176.300 0.075 0.000 1.122 46 M CA -0.176 55.148 55.300 0.040 0.000 1.161 46 M CB 0.530 33.173 32.600 0.071 0.000 1.437 46 M HN 0.495 nan 8.290 nan 0.000 0.465 47 G N 2.301 111.172 108.800 0.118 0.000 2.569 47 G HA2 0.214 4.176 3.960 0.003 0.000 0.249 47 G HA3 0.214 4.176 3.960 0.003 0.000 0.249 47 G C -0.184 174.924 174.900 0.346 0.000 1.216 47 G CA -0.617 44.650 45.100 0.278 0.000 0.845 47 G HN 0.542 nan 8.290 nan 0.000 0.568 48 K N 0.232 120.798 120.400 0.277 0.000 2.276 48 K HA 0.423 4.745 4.320 0.003 0.000 0.283 48 K C -0.016 176.620 176.600 0.060 0.000 1.044 48 K CA -0.168 56.207 56.287 0.146 0.000 0.944 48 K CB 1.367 33.923 32.500 0.095 0.000 1.012 48 K HN 0.442 nan 8.250 nan 0.000 0.472 49 V N -0.499 119.418 119.914 0.005 0.000 3.178 49 V HA 0.393 4.515 4.120 0.003 0.000 0.302 49 V C -1.013 175.075 176.094 -0.010 0.000 1.262 49 V CA -1.240 61.003 62.300 -0.096 0.000 1.030 49 V CB 2.131 33.821 31.823 -0.222 0.000 1.074 49 V HN 0.617 nan 8.190 nan 0.000 0.438 50 Q N 1.040 120.846 119.800 0.009 0.000 2.333 50 Q HA 0.739 5.081 4.340 0.003 0.000 0.268 50 Q C -1.498 174.559 176.000 0.095 0.000 1.007 50 Q CA -0.699 55.168 55.803 0.107 0.000 0.810 50 Q CB 2.744 31.599 28.738 0.196 0.000 1.264 50 Q HN 0.742 nan 8.270 nan 0.000 0.452 51 V N 4.249 124.226 119.914 0.106 0.000 2.349 51 V HA 0.449 4.571 4.120 0.003 0.000 0.284 51 V C -0.895 175.261 176.094 0.104 0.000 1.014 51 V CA -0.720 61.592 62.300 0.021 0.000 0.826 51 V CB -0.335 31.486 31.823 -0.004 0.000 1.009 51 V HN 0.738 nan 8.190 nan 0.000 0.431 52 Y N 2.402 122.698 120.300 -0.006 0.000 3.068 52 Y HA 0.884 5.437 4.550 0.005 0.000 0.302 52 Y C -0.591 175.308 175.900 -0.002 0.000 1.610 52 Y CA -1.614 56.485 58.100 -0.002 0.000 1.078 52 Y CB 1.546 40.004 38.460 -0.003 0.000 1.418 52 Y HN 0.386 nan 8.280 nan 0.000 0.525 53 Q N 1.172 121.105 119.800 0.221 0.000 2.304 53 Q HA 0.326 4.668 4.340 0.003 0.000 0.270 53 Q C -1.283 174.835 176.000 0.196 0.000 1.035 53 Q CA -0.687 55.169 55.803 0.090 0.000 0.781 53 Q CB 1.825 30.605 28.738 0.070 0.000 1.261 53 Q HN 0.515 nan 8.270 nan 0.000 0.444 54 E N 3.282 123.547 120.200 0.109 0.000 2.409 54 E HA 0.036 4.388 4.350 0.003 0.000 0.257 54 E C -1.713 174.932 176.600 0.075 0.000 1.150 54 E CA -1.618 54.854 56.400 0.120 0.000 0.942 54 E CB 0.298 30.037 29.700 0.066 0.000 0.979 54 E HN 0.502 nan 8.360 nan 0.000 0.447 55 P HA -0.137 nan 4.420 nan 0.000 0.221 55 P C 0.543 177.858 177.300 0.026 0.000 1.145 55 P CA 1.178 64.301 63.100 0.038 0.000 0.795 55 P CB 0.140 31.858 31.700 0.030 0.000 0.775 56 N N -1.038 117.675 118.700 0.022 0.000 2.398 56 N HA -0.009 4.733 4.740 0.003 0.000 0.188 56 N C 0.347 175.862 175.510 0.008 0.000 1.122 56 N CA 0.039 53.096 53.050 0.012 0.000 0.866 56 N CB -0.570 37.921 38.487 0.007 0.000 0.970 56 N HN -0.010 nan 8.380 nan 0.000 0.462 57 R N -1.430 119.078 120.500 0.013 0.000 3.892 57 R HA -0.147 4.195 4.340 0.003 0.000 0.441 57 R C -0.943 175.353 176.300 -0.008 0.000 1.052 57 R CA 0.833 56.938 56.100 0.008 0.000 1.190 57 R CB -2.076 28.228 30.300 0.007 0.000 1.808 57 R HN 0.502 nan 8.270 nan 0.000 0.538 58 E N 0.837 121.028 120.200 -0.014 0.000 2.390 58 E HA 0.123 4.474 4.350 0.003 0.000 0.261 58 E C 0.158 176.720 176.600 -0.063 0.000 1.076 58 E CA 0.250 56.628 56.400 -0.036 0.000 0.905 58 E CB 0.670 30.348 29.700 -0.036 0.000 0.984 58 E HN -0.021 nan 8.360 nan 0.000 0.427 59 T N 2.429 116.929 114.554 -0.089 0.000 2.922 59 T HA 0.379 4.731 4.350 0.003 0.000 0.285 59 T C -0.086 174.474 174.700 -0.233 0.000 1.005 59 T CA -0.680 61.333 62.100 -0.144 0.000 1.061 59 T CB 0.637 69.442 68.868 -0.106 0.000 1.007 59 T HN 0.167 nan 8.240 nan 0.000 0.502 60 R N 1.666 121.912 120.500 -0.423 0.000 2.514 60 R HA 0.588 4.930 4.340 0.003 0.000 0.296 60 R C -1.485 174.530 176.300 -0.474 0.000 1.012 60 R CA -0.546 55.223 56.100 -0.552 0.000 0.897 60 R CB 1.633 31.287 30.300 -1.078 0.000 1.184 60 R HN 0.391 nan 8.270 nan 0.000 0.440 61 V N 2.810 122.576 119.914 -0.246 0.000 2.628 61 V HA 0.499 4.620 4.120 0.003 0.000 0.306 61 V C -0.217 175.812 176.094 -0.109 0.000 1.045 61 V CA -0.659 61.547 62.300 -0.157 0.000 0.905 61 V CB 2.172 33.931 31.823 -0.108 0.000 0.997 61 V HN 0.565 nan 8.190 nan 0.000 0.436 62 Q N 3.833 123.584 119.800 -0.081 0.000 2.334 62 Q HA 0.453 4.795 4.340 0.003 0.000 0.249 62 Q C -1.808 174.140 176.000 -0.088 0.000 0.909 62 Q CA -0.392 55.385 55.803 -0.044 0.000 0.823 62 Q CB 1.952 30.714 28.738 0.041 0.000 1.353 62 Q HN 0.749 nan 8.270 nan 0.000 0.433 63 I N 3.717 124.215 120.570 -0.120 0.000 2.301 63 I HA 0.141 4.313 4.170 0.003 0.000 0.292 63 I C 0.361 176.428 176.117 -0.082 0.000 1.046 63 I CA 0.037 61.217 61.300 -0.199 0.000 1.282 63 I CB 1.195 39.055 38.000 -0.233 0.000 1.409 63 I HN 0.498 nan 8.210 nan 0.000 0.484 64 Q N 7.474 127.242 119.800 -0.053 0.000 2.823 64 Q HA 0.203 4.545 4.340 0.003 0.000 0.370 64 Q C -0.826 175.205 176.000 0.052 0.000 1.110 64 Q CA -0.150 55.659 55.803 0.010 0.000 0.990 64 Q CB 0.194 28.942 28.738 0.018 0.000 1.383 64 Q HN 0.674 nan 8.270 nan 0.000 0.430 65 E N -2.242 117.999 120.200 0.068 0.000 2.381 65 E HA 0.176 4.528 4.350 0.003 0.000 0.281 65 E C -1.261 175.398 176.600 0.098 0.000 1.151 65 E CA -0.776 55.680 56.400 0.093 0.000 0.904 65 E CB 0.269 30.049 29.700 0.133 0.000 1.234 65 E HN -0.021 nan 8.360 nan 0.000 0.427 66 S N 0.204 115.949 115.700 0.075 0.000 2.549 66 S HA 0.148 4.620 4.470 0.003 0.000 0.286 66 S C 0.203 174.854 174.600 0.086 0.000 1.314 66 S CA -0.079 58.160 58.200 0.064 0.000 1.062 66 S CB 0.916 64.141 63.200 0.041 0.000 0.865 66 S HN 0.437 nan 8.310 nan 0.000 0.498 67 V N 5.316 125.279 119.914 0.082 0.000 3.604 67 V HA 0.255 4.377 4.120 0.003 0.000 0.277 67 V C 1.175 177.294 176.094 0.041 0.000 1.399 67 V CA -0.136 62.217 62.300 0.089 0.000 1.034 67 V CB -0.162 31.751 31.823 0.150 0.000 0.824 67 V HN 0.853 nan 8.190 nan 0.000 0.439 68 R N 0.742 121.259 120.500 0.029 0.000 2.523 68 R HA 0.137 4.479 4.340 0.003 0.000 0.281 68 R C 1.444 177.748 176.300 0.008 0.000 0.969 68 R CA 1.330 57.437 56.100 0.012 0.000 1.093 68 R CB 0.002 30.307 30.300 0.009 0.000 0.917 68 R HN 0.482 nan 8.270 nan 0.000 0.408 69 G N 2.974 111.774 108.800 -0.000 0.000 2.228 69 G HA2 -0.357 3.605 3.960 0.003 0.000 0.270 69 G HA3 -0.357 3.605 3.960 0.003 0.000 0.270 69 G C -0.045 174.854 174.900 -0.002 0.000 0.976 69 G CA 0.858 45.956 45.100 -0.003 0.000 0.636 69 G HN 0.592 nan 8.290 nan 0.000 0.542 70 K N 0.721 121.120 120.400 -0.001 0.000 2.126 70 K HA 0.430 4.751 4.320 0.003 0.000 0.257 70 K C -0.875 175.706 176.600 -0.031 0.000 1.007 70 K CA -0.412 55.873 56.287 -0.003 0.000 0.928 70 K CB 0.560 33.055 32.500 -0.007 0.000 1.013 70 K HN 0.169 nan 8.250 nan 0.000 0.473 71 D N 1.111 121.497 120.400 -0.024 0.000 2.359 71 D HA 0.185 4.827 4.640 0.003 0.000 0.230 71 D C -1.136 175.026 176.300 -0.230 0.000 1.118 71 D CA -0.184 53.749 54.000 -0.112 0.000 0.844 71 D CB 1.194 42.006 40.800 0.021 0.000 1.059 71 D HN -0.037 nan 8.370 nan 0.000 0.493 72 V N 3.847 123.565 119.914 -0.327 0.000 2.409 72 V HA 0.370 4.492 4.120 0.003 0.000 0.291 72 V C -0.704 175.172 176.094 -0.363 0.000 1.020 72 V CA -0.771 61.367 62.300 -0.269 0.000 0.848 72 V CB 0.658 32.419 31.823 -0.102 0.000 0.990 72 V HN 0.412 nan 8.190 nan 0.000 0.430 73 F N 5.373 125.266 119.950 -0.095 0.000 2.361 73 F HA 0.556 5.087 4.527 0.006 0.000 0.364 73 F C 0.275 176.079 175.800 0.006 0.000 1.120 73 F CA -0.460 57.521 58.000 -0.032 0.000 1.102 73 F CB 1.097 40.063 39.000 -0.056 0.000 1.183 73 F HN 0.263 nan 8.300 nan 0.000 0.476 74 I N 5.200 125.894 120.570 0.207 0.000 2.312 74 I HA 0.260 4.432 4.170 0.003 0.000 0.291 74 I C -0.253 175.977 176.117 0.189 0.000 1.031 74 I CA -0.194 61.239 61.300 0.221 0.000 1.293 74 I CB 0.680 38.799 38.000 0.197 0.000 1.403 74 I HN 0.426 nan 8.210 nan 0.000 0.484 75 I N 6.625 127.300 120.570 0.174 0.000 2.315 75 I HA 0.296 4.468 4.170 0.003 0.000 0.291 75 I C -0.180 176.011 176.117 0.123 0.000 1.006 75 I CA -0.356 61.026 61.300 0.136 0.000 1.265 75 I CB 1.173 39.237 38.000 0.107 0.000 1.387 75 I HN 0.507 nan 8.210 nan 0.000 0.475 76 Q N 5.715 125.585 119.800 0.117 0.000 2.337 76 Q HA 0.332 4.674 4.340 0.003 0.000 0.260 76 Q C -0.532 175.532 176.000 0.107 0.000 0.982 76 Q CA -0.608 55.258 55.803 0.105 0.000 0.734 76 Q CB 1.460 30.257 28.738 0.099 0.000 1.272 76 Q HN 0.783 nan 8.270 nan 0.000 0.461 77 T N -0.968 113.648 114.554 0.103 0.000 2.881 77 T HA 0.698 5.050 4.350 0.003 0.000 0.278 77 T C -0.177 174.593 174.700 0.116 0.000 0.982 77 T CA -0.710 61.464 62.100 0.122 0.000 0.989 77 T CB 1.035 69.971 68.868 0.113 0.000 1.058 77 T HN 0.274 nan 8.240 nan 0.000 0.529 78 V N 2.937 122.944 119.914 0.156 0.000 2.364 78 V HA 0.437 4.559 4.120 0.003 0.000 0.272 78 V C 0.972 177.128 176.094 0.103 0.000 1.036 78 V CA -0.577 61.809 62.300 0.143 0.000 0.880 78 V CB 0.502 32.474 31.823 0.248 0.000 0.991 78 V HN 1.199 nan 8.190 nan 0.000 0.460 79 S N 4.273 120.017 115.700 0.072 0.000 2.661 79 S HA 0.310 4.782 4.470 0.003 0.000 0.265 79 S C 1.252 175.878 174.600 0.044 0.000 1.225 79 S CA -0.183 58.049 58.200 0.053 0.000 0.986 79 S CB 0.954 64.180 63.200 0.043 0.000 1.008 79 S HN 0.659 nan 8.310 nan 0.000 0.565 80 K N 0.310 120.729 120.400 0.032 0.000 2.059 80 K HA -0.173 4.149 4.320 0.003 0.000 0.212 80 K C 0.436 177.048 176.600 0.020 0.000 1.050 80 K CA 1.967 58.267 56.287 0.022 0.000 0.927 80 K CB -0.346 32.164 32.500 0.017 0.000 0.714 80 K HN 0.703 nan 8.250 nan 0.000 0.447 81 D N 0.949 121.364 120.400 0.024 0.000 2.522 81 D HA -0.033 4.609 4.640 0.003 0.000 0.218 81 D C 0.877 177.196 176.300 0.033 0.000 1.149 81 D CA -0.047 53.968 54.000 0.024 0.000 0.981 81 D CB 0.934 41.747 40.800 0.021 0.000 1.041 81 D HN 0.078 nan 8.370 nan 0.000 0.518 82 V N 4.777 124.714 119.914 0.037 0.000 2.287 82 V HA -0.277 3.845 4.120 0.003 0.000 0.248 82 V C 1.711 177.848 176.094 0.071 0.000 1.053 82 V CA 1.746 64.078 62.300 0.053 0.000 1.027 82 V CB -0.262 31.582 31.823 0.035 0.000 0.646 82 V HN 0.449 nan 8.190 nan 0.000 0.447 83 N N 0.108 118.861 118.700 0.089 0.000 2.137 83 N HA -0.162 4.580 4.740 0.003 0.000 0.190 83 N C 1.847 177.370 175.510 0.022 0.000 1.017 83 N CA 2.167 55.256 53.050 0.066 0.000 0.859 83 N CB -0.851 37.672 38.487 0.061 0.000 1.002 83 N HN 0.565 nan 8.380 nan 0.000 0.428 84 T N 0.282 114.847 114.554 0.020 0.000 2.857 84 T HA -0.050 4.302 4.350 0.003 0.000 0.266 84 T C 1.837 176.541 174.700 0.007 0.000 1.048 84 T CA 1.380 63.484 62.100 0.006 0.000 1.139 84 T CB -0.401 68.472 68.868 0.007 0.000 0.874 84 T HN 0.315 nan 8.240 nan 0.000 0.455 85 T N 2.439 117.005 114.554 0.019 0.000 2.665 85 T HA -0.082 4.269 4.350 0.003 0.000 0.268 85 T C 1.903 176.609 174.700 0.011 0.000 1.035 85 T CA 1.144 63.257 62.100 0.022 0.000 1.151 85 T CB -0.452 68.436 68.868 0.033 0.000 0.862 85 T HN 0.335 nan 8.240 nan 0.000 0.438 86 I N 0.665 121.235 120.570 0.000 0.000 2.099 86 I HA -0.202 3.970 4.170 0.003 0.000 0.239 86 I C 2.626 178.734 176.117 -0.016 0.000 1.066 86 I CA 1.176 62.464 61.300 -0.019 0.000 1.324 86 I CB -0.383 37.590 38.000 -0.046 0.000 1.037 86 I HN 0.197 nan 8.210 nan 0.000 0.401 87 M N 0.193 119.779 119.600 -0.024 0.000 2.108 87 M HA -0.237 4.245 4.480 0.003 0.000 0.261 87 M C 2.156 178.442 176.300 -0.023 0.000 1.066 87 M CA 1.827 57.109 55.300 -0.031 0.000 1.107 87 M CB -1.420 31.156 32.600 -0.039 0.000 1.356 87 M HN 0.262 nan 8.290 nan 0.000 0.406 88 E N 0.367 120.556 120.200 -0.018 0.000 2.070 88 E HA -0.236 4.116 4.350 0.003 0.000 0.197 88 E C 2.017 178.620 176.600 0.005 0.000 1.004 88 E CA 1.351 57.741 56.400 -0.016 0.000 0.805 88 E CB -0.325 29.371 29.700 -0.007 0.000 0.744 88 E HN 0.310 nan 8.360 nan 0.000 0.451 89 L N 0.845 122.081 121.223 0.021 0.000 1.994 89 L HA -0.182 4.160 4.340 0.003 0.000 0.208 89 L C 2.082 178.984 176.870 0.053 0.000 1.071 89 L CA 1.599 56.466 54.840 0.046 0.000 0.745 89 L CB -0.359 41.733 42.059 0.055 0.000 0.892 89 L HN 0.127 nan 8.230 nan 0.000 0.431 90 L N -0.803 120.443 121.223 0.038 0.000 2.012 90 L HA -0.279 4.062 4.340 0.003 0.000 0.210 90 L C 2.585 179.492 176.870 0.062 0.000 1.073 90 L CA 1.852 56.719 54.840 0.044 0.000 0.748 90 L CB -0.595 41.465 42.059 0.002 0.000 0.891 90 L HN 0.312 nan 8.230 nan 0.000 0.431 91 I N -0.810 119.777 120.570 0.028 0.000 2.226 91 I HA -0.357 3.815 4.170 0.003 0.000 0.245 91 I C 2.658 178.819 176.117 0.073 0.000 1.100 91 I CA 1.495 62.818 61.300 0.039 0.000 1.374 91 I CB -0.126 37.865 38.000 -0.016 0.000 1.057 91 I HN 0.322 nan 8.210 nan 0.000 0.413 92 M N 0.042 119.665 119.600 0.039 0.000 2.132 92 M HA -0.175 4.306 4.480 0.003 0.000 0.263 92 M C 2.306 178.643 176.300 0.061 0.000 1.065 92 M CA 1.612 56.925 55.300 0.022 0.000 1.122 92 M CB 0.059 32.660 32.600 0.002 0.000 1.365 92 M HN 0.027 nan 8.290 nan 0.000 0.411 93 V N -0.142 119.828 119.914 0.094 0.000 2.332 93 V HA -0.311 3.811 4.120 0.003 0.000 0.248 93 V C 2.131 178.289 176.094 0.105 0.000 1.055 93 V CA 2.030 64.392 62.300 0.104 0.000 1.038 93 V CB -0.938 30.955 31.823 0.116 0.000 0.651 93 V HN 0.575 nan 8.190 nan 0.000 0.450 94 Y N 1.091 121.398 120.300 0.012 0.000 2.165 94 Y HA -0.236 4.311 4.550 -0.004 0.000 0.286 94 Y C 2.340 178.240 175.900 0.000 0.000 1.155 94 Y CA 1.515 59.618 58.100 0.004 0.000 1.164 94 Y CB -0.494 37.963 38.460 -0.005 0.000 0.978 94 Y HN 0.184 nan 8.280 nan 0.000 0.513 95 A N -1.359 121.481 122.820 0.035 0.000 1.930 95 A HA -0.188 4.134 4.320 0.003 0.000 0.217 95 A C 2.305 179.844 177.584 -0.075 0.000 1.175 95 A CA 1.601 53.613 52.037 -0.042 0.000 0.627 95 A CB -1.489 17.506 19.000 -0.008 0.000 0.815 95 A HN 0.603 nan 8.150 nan 0.000 0.443 96 C N -0.852 118.430 119.300 -0.031 0.000 2.432 96 C HA -0.003 4.459 4.460 0.003 0.000 0.280 96 C C 2.631 177.589 174.990 -0.052 0.000 1.353 96 C CA 1.281 60.300 59.018 0.001 0.000 1.766 96 C CB -0.951 26.828 27.740 0.066 0.000 1.924 96 C HN 0.749 nan 8.230 nan 0.000 0.509 97 K N 0.719 121.046 120.400 -0.122 0.000 2.031 97 K HA -0.115 4.207 4.320 0.003 0.000 0.205 97 K C 1.902 178.382 176.600 -0.199 0.000 1.049 97 K CA 1.677 57.869 56.287 -0.159 0.000 0.939 97 K CB -0.321 32.052 32.500 -0.212 0.000 0.717 97 K HN 0.339 nan 8.250 nan 0.000 0.438 98 T N 0.604 114.972 114.554 -0.310 0.000 2.759 98 T HA -0.089 4.263 4.350 0.003 0.000 0.269 98 T C 1.490 176.118 174.700 -0.121 0.000 1.042 98 T CA 1.721 63.673 62.100 -0.246 0.000 1.140 98 T CB -0.142 68.563 68.868 -0.272 0.000 0.864 98 T HN 0.200 nan 8.240 nan 0.000 0.455 99 S N 0.083 115.730 115.700 -0.088 0.000 2.660 99 S HA 0.186 4.658 4.470 0.003 0.000 0.227 99 S C 0.880 175.463 174.600 -0.028 0.000 0.948 99 S CA -0.262 57.914 58.200 -0.041 0.000 0.948 99 S CB -0.687 62.504 63.200 -0.015 0.000 0.779 99 S HN 0.625 nan 8.310 nan 0.000 0.487 100 C N 1.622 120.895 119.300 -0.045 0.000 4.454 100 C HA -0.127 4.335 4.460 0.003 0.000 0.301 100 C C 1.196 176.174 174.990 -0.020 0.000 1.366 100 C CA -0.528 58.470 59.018 -0.033 0.000 2.016 100 C CB -3.101 24.624 27.740 -0.025 0.000 1.253 100 C HN 0.773 nan 8.230 nan 0.000 0.770 101 A N 0.111 122.920 122.820 -0.018 0.000 2.483 101 A HA 0.392 4.714 4.320 0.003 0.000 0.238 101 A C 1.296 178.864 177.584 -0.027 0.000 1.070 101 A CA 0.794 52.823 52.037 -0.014 0.000 0.770 101 A CB 0.333 19.330 19.000 -0.006 0.000 1.008 101 A HN 0.756 nan 8.150 nan 0.000 0.497 102 K N 0.379 120.760 120.400 -0.032 0.000 2.116 102 K HA -0.005 4.316 4.320 0.003 0.000 0.203 102 K C 0.062 176.632 176.600 -0.050 0.000 1.052 102 K CA 1.506 57.772 56.287 -0.036 0.000 0.952 102 K CB -0.018 32.463 32.500 -0.032 0.000 0.729 102 K HN 0.780 nan 8.250 nan 0.000 0.446 103 S N -0.058 115.595 115.700 -0.079 0.000 2.540 103 S HA 0.504 4.976 4.470 0.003 0.000 0.275 103 S C -0.629 173.890 174.600 -0.136 0.000 1.123 103 S CA -1.014 57.124 58.200 -0.103 0.000 0.907 103 S CB 1.688 64.803 63.200 -0.141 0.000 1.081 103 S HN 0.163 nan 8.310 nan 0.000 0.476 104 I N 2.274 122.787 120.570 -0.095 0.000 2.495 104 I HA 0.339 4.510 4.170 0.003 0.000 0.277 104 I C -1.419 174.662 176.117 -0.061 0.000 1.045 104 I CA -0.582 60.671 61.300 -0.077 0.000 1.135 104 I CB 0.869 38.866 38.000 -0.006 0.000 1.241 104 I HN 0.506 nan 8.210 nan 0.000 0.469 105 I N 5.049 125.524 120.570 -0.158 0.000 2.304 105 I HA 0.313 4.485 4.170 0.003 0.000 0.291 105 I C 1.100 177.266 176.117 0.082 0.000 1.018 105 I CA 0.096 61.375 61.300 -0.034 0.000 1.260 105 I CB 1.204 39.121 38.000 -0.138 0.000 1.390 105 I HN 0.529 nan 8.210 nan 0.000 0.475 106 G N 5.984 114.848 108.800 0.106 0.000 2.358 106 G HA2 0.419 4.381 3.960 0.003 0.000 0.273 106 G HA3 0.419 4.381 3.960 0.003 0.000 0.273 106 G C -0.287 174.702 174.900 0.149 0.000 1.215 106 G CA -0.276 44.901 45.100 0.128 0.000 0.910 106 G HN 0.404 nan 8.290 nan 0.000 0.467 107 V N 5.101 125.117 119.914 0.170 0.000 2.277 107 V HA 0.278 4.400 4.120 0.003 0.000 0.269 107 V C 0.211 176.385 176.094 0.133 0.000 1.036 107 V CA -0.311 62.079 62.300 0.150 0.000 0.821 107 V CB 0.368 32.281 31.823 0.150 0.000 1.052 107 V HN 0.658 nan 8.190 nan 0.000 0.462 108 I N 7.399 128.049 120.570 0.133 0.000 2.697 108 I HA 0.262 4.434 4.170 0.003 0.000 0.279 108 I C -1.286 174.935 176.117 0.173 0.000 1.171 108 I CA -1.600 59.794 61.300 0.156 0.000 1.135 108 I CB 1.916 40.035 38.000 0.197 0.000 1.445 108 I HN 0.372 nan 8.210 nan 0.000 0.541 109 P HA -0.214 nan 4.420 nan 0.000 0.216 109 P C 0.175 177.673 177.300 0.331 0.000 1.150 109 P CA 1.438 64.669 63.100 0.219 0.000 0.837 109 P CB 0.141 31.958 31.700 0.196 0.000 0.786 110 Y N 0.400 120.793 120.300 0.155 0.000 2.417 110 Y HA 0.467 5.020 4.550 0.006 0.000 0.336 110 Y C -0.873 175.062 175.900 0.058 0.000 0.961 110 Y CA -2.272 55.843 58.100 0.025 0.000 1.215 110 Y CB -0.128 38.312 38.460 -0.033 0.000 1.120 110 Y HN -0.284 nan 8.280 nan 0.000 0.499 111 F N 10.322 129.981 119.950 -0.485 0.000 2.438 111 F HA 0.426 4.954 4.527 0.001 0.000 0.360 111 F C -1.971 173.371 175.800 -0.764 0.000 1.118 111 F CA -2.221 55.527 58.000 -0.420 0.000 1.164 111 F CB 0.498 39.437 39.000 -0.101 0.000 1.131 111 F HN 0.443 nan 8.300 nan 0.000 0.527 112 P HA 0.001 nan 4.420 nan 0.000 0.277 112 P C -0.708 176.399 177.300 -0.322 0.000 1.276 112 P CA 0.105 62.775 63.100 -0.717 0.000 0.788 112 P CB 0.350 31.831 31.700 -0.365 0.000 1.114 113 Y N -1.620 118.537 120.300 -0.238 0.000 3.396 113 Y HA -0.256 4.298 4.550 0.007 0.000 0.214 113 Y C 1.448 177.358 175.900 0.016 0.000 1.203 113 Y CA 1.056 59.097 58.100 -0.098 0.000 1.401 113 Y CB -2.500 35.893 38.460 -0.112 0.000 1.409 113 Y HN 0.395 nan 8.280 nan 0.000 0.594 114 S N -1.974 113.805 115.700 0.131 0.000 2.524 114 S HA 0.111 4.583 4.470 0.003 0.000 0.222 114 S C 0.517 175.227 174.600 0.184 0.000 1.040 114 S CA -0.123 58.228 58.200 0.251 0.000 0.915 114 S CB 0.431 63.818 63.200 0.311 0.000 0.831 114 S HN 0.369 nan 8.310 nan 0.000 0.492 115 K N 2.904 123.302 120.400 -0.003 0.000 2.250 115 K HA 0.499 4.821 4.320 0.003 0.000 0.280 115 K C 0.650 177.242 176.600 -0.014 0.000 1.098 115 K CA 0.040 56.208 56.287 -0.199 0.000 0.916 115 K CB 0.156 32.382 32.500 -0.456 0.000 1.209 115 K HN 0.396 nan 8.250 nan 0.000 0.461 125 I N 3.663 124.200 120.570 -0.054 0.000 2.329 125 I HA 0.138 4.310 4.170 0.003 0.000 0.295 125 I C 1.393 177.465 176.117 -0.076 0.000 1.109 125 I CA -0.361 60.917 61.300 -0.035 0.000 1.297 125 I CB 0.887 38.854 38.000 -0.055 0.000 1.433 125 I HN 0.646 nan 8.210 nan 0.000 0.509 126 V N 3.924 123.841 119.914 0.005 0.000 2.626 126 V HA -0.213 3.909 4.120 0.003 0.000 0.252 126 V C 2.247 178.349 176.094 0.015 0.000 1.067 126 V CA 1.897 64.191 62.300 -0.010 0.000 1.081 126 V CB -0.697 31.164 31.823 0.063 0.000 0.686 126 V HN 0.970 nan 8.190 nan 0.000 0.468 127 S N 0.662 116.448 115.700 0.143 0.000 2.469 127 S HA -0.243 4.228 4.470 0.003 0.000 0.238 127 S C 1.827 176.518 174.600 0.151 0.000 0.998 127 S CA 1.518 59.905 58.200 0.311 0.000 0.957 127 S CB -0.281 63.227 63.200 0.515 0.000 0.764 127 S HN 0.559 nan 8.310 nan 0.000 0.514 128 K N 1.849 122.107 120.400 -0.236 0.000 2.021 128 K HA 0.117 4.439 4.320 0.003 0.000 0.205 128 K C 2.003 178.420 176.600 -0.304 0.000 1.047 128 K CA 1.212 57.159 56.287 -0.567 0.000 0.943 128 K CB -1.080 30.887 32.500 -0.888 0.000 0.725 128 K HN 0.316 nan 8.250 nan 0.000 0.439 129 L N 0.786 121.871 121.223 -0.230 0.000 2.021 129 L HA -0.158 4.184 4.340 0.003 0.000 0.215 129 L C 2.103 178.886 176.870 -0.145 0.000 1.074 129 L CA 1.874 56.609 54.840 -0.176 0.000 0.760 129 L CB -0.974 40.988 42.059 -0.162 0.000 0.889 129 L HN 0.388 nan 8.230 nan 0.000 0.433 130 L N 0.174 121.332 121.223 -0.109 0.000 2.012 130 L HA -0.112 4.230 4.340 0.003 0.000 0.210 130 L C 2.573 179.465 176.870 0.038 0.000 1.073 130 L CA 2.191 56.999 54.840 -0.052 0.000 0.748 130 L CB -1.379 40.646 42.059 -0.057 0.000 0.891 130 L HN 0.353 nan 8.230 nan 0.000 0.431 131 A N -1.494 121.303 122.820 -0.039 0.000 1.986 131 A HA -0.219 4.103 4.320 0.003 0.000 0.220 131 A C 2.368 179.740 177.584 -0.353 0.000 1.171 131 A CA 2.131 53.851 52.037 -0.528 0.000 0.640 131 A CB -0.894 17.322 19.000 -1.307 0.000 0.811 131 A HN 0.583 nan 8.150 nan 0.000 0.451 132 S N -0.733 114.835 115.700 -0.220 0.000 2.371 132 S HA -0.080 4.392 4.470 0.003 0.000 0.224 132 S C 1.934 176.502 174.600 -0.053 0.000 1.029 132 S CA 1.695 59.818 58.200 -0.128 0.000 0.978 132 S CB -0.325 62.801 63.200 -0.123 0.000 0.833 132 S HN 0.577 nan 8.310 nan 0.000 0.466 133 M N 0.701 120.273 119.600 -0.048 0.000 2.254 133 M HA 0.081 4.563 4.480 0.003 0.000 0.265 133 M C 2.135 178.453 176.300 0.030 0.000 1.066 133 M CA 1.137 56.423 55.300 -0.023 0.000 1.123 133 M CB -0.386 32.184 32.600 -0.049 0.000 1.388 133 M HN 0.260 nan 8.290 nan 0.000 0.425 134 M N -1.103 118.541 119.600 0.073 0.000 2.229 134 M HA -0.199 4.282 4.480 0.003 0.000 0.264 134 M C 2.120 178.513 176.300 0.155 0.000 1.063 134 M CA 1.138 56.531 55.300 0.154 0.000 1.114 134 M CB -0.473 32.304 32.600 0.296 0.000 1.387 134 M HN 0.410 nan 8.290 nan 0.000 0.420 135 C N -0.177 119.199 119.300 0.127 0.000 2.486 135 C HA -0.056 4.406 4.460 0.003 0.000 0.279 135 C C 2.686 177.728 174.990 0.086 0.000 1.302 135 C CA 0.686 59.778 59.018 0.123 0.000 1.720 135 C CB -0.742 27.060 27.740 0.103 0.000 2.030 135 C HN 0.468 nan 8.230 nan 0.000 0.490 136 K N 2.531 122.966 120.400 0.059 0.000 2.057 136 K HA -0.040 4.282 4.320 0.003 0.000 0.207 136 K C 1.986 178.643 176.600 0.095 0.000 1.049 136 K CA 2.039 58.359 56.287 0.055 0.000 0.931 136 K CB -0.720 31.792 32.500 0.021 0.000 0.714 136 K HN 0.321 nan 8.250 nan 0.000 0.440 137 A N -0.541 122.341 122.820 0.105 0.000 2.032 137 A HA 0.012 4.334 4.320 0.003 0.000 0.221 137 A C 1.642 179.342 177.584 0.194 0.000 1.165 137 A CA 1.853 53.996 52.037 0.177 0.000 0.645 137 A CB -0.813 18.269 19.000 0.136 0.000 0.807 137 A HN 0.760 nan 8.150 nan 0.000 0.453 138 G N -3.099 105.777 108.800 0.126 0.000 2.155 138 G HA2 -0.029 3.933 3.960 0.003 0.000 0.130 138 G HA3 -0.029 3.933 3.960 0.003 0.000 0.130 138 G C -0.112 174.832 174.900 0.074 0.000 1.027 138 G CA -0.065 45.087 45.100 0.086 0.000 0.705 138 G HN 0.479 nan 8.290 nan 0.000 0.496 139 L N 1.797 123.078 121.223 0.097 0.000 2.485 139 L HA 0.551 4.892 4.340 0.003 0.000 0.275 139 L C 1.866 178.782 176.870 0.075 0.000 1.207 139 L CA 2.039 56.935 54.840 0.092 0.000 0.855 139 L CB 1.206 43.343 42.059 0.129 0.000 1.114 139 L HN 0.468 nan 8.230 nan 0.000 0.485 140 T N -1.179 113.410 114.554 0.059 0.000 3.016 140 T HA 0.279 4.631 4.350 0.003 0.000 0.271 140 T C 0.127 174.889 174.700 0.102 0.000 0.968 140 T CA -0.074 62.062 62.100 0.060 0.000 0.891 140 T CB -0.211 68.679 68.868 0.036 0.000 1.149 140 T HN 0.628 nan 8.240 nan 0.000 0.524 141 H N -0.713 118.338 119.070 -0.032 0.000 3.042 141 H HA 0.693 5.251 4.556 0.003 0.000 0.346 141 H C -2.298 172.989 175.328 -0.067 0.000 1.294 141 H CA -0.826 55.192 56.048 -0.051 0.000 1.141 141 H CB 1.787 31.523 29.762 -0.043 0.000 1.872 141 H HN 0.204 nan 8.280 nan 0.000 0.541 142 L N 3.735 124.684 121.223 -0.456 0.000 2.401 142 L HA 0.652 4.994 4.340 0.003 0.000 0.266 142 L C -1.596 175.194 176.870 -0.133 0.000 0.991 142 L CA -0.454 54.230 54.840 -0.258 0.000 0.818 142 L CB 1.566 43.311 42.059 -0.522 0.000 1.321 142 L HN 0.649 nan 8.230 nan 0.000 0.413 143 I N 3.162 123.744 120.570 0.019 0.000 2.545 143 I HA 0.623 4.795 4.170 0.003 0.000 0.292 143 I C -0.487 175.643 176.117 0.022 0.000 1.040 143 I CA -0.420 60.904 61.300 0.040 0.000 1.068 143 I CB 2.199 40.270 38.000 0.118 0.000 1.251 143 I HN 0.657 nan 8.210 nan 0.000 0.424 144 T N 6.185 120.743 114.554 0.008 0.000 2.853 144 T HA 0.586 4.938 4.350 0.003 0.000 0.311 144 T C -1.449 173.302 174.700 0.084 0.000 1.307 144 T CA -0.622 61.512 62.100 0.057 0.000 1.019 144 T CB 1.742 70.622 68.868 0.019 0.000 1.264 144 T HN 0.468 nan 8.240 nan 0.000 0.497 145 M N 2.884 122.585 119.600 0.168 0.000 2.311 145 M HA 0.356 4.838 4.480 0.003 0.000 0.325 145 M C -0.628 175.836 176.300 0.273 0.000 1.061 145 M CA -0.333 55.071 55.300 0.174 0.000 0.957 145 M CB 1.515 34.200 32.600 0.142 0.000 1.646 145 M HN 0.950 nan 8.290 nan 0.000 0.434 146 D N 3.149 123.662 120.400 0.187 0.000 2.904 146 D HA -0.170 4.472 4.640 0.003 0.000 0.231 146 D C -1.263 175.243 176.300 0.343 0.000 1.185 146 D CA 0.527 54.657 54.000 0.216 0.000 0.783 146 D CB -0.450 40.434 40.800 0.139 0.000 0.961 146 D HN 0.544 nan 8.370 nan 0.000 0.409 147 L N 2.286 123.634 121.223 0.208 0.000 2.462 147 L HA 0.037 4.379 4.340 0.003 0.000 0.272 147 L C 2.151 179.146 176.870 0.209 0.000 1.166 147 L CA -0.446 54.508 54.840 0.190 0.000 0.880 147 L CB 0.579 42.675 42.059 0.061 0.000 1.142 147 L HN 0.372 nan 8.230 nan 0.000 0.473 148 H N 2.045 121.219 119.070 0.173 0.000 2.330 148 H HA -0.169 4.388 4.556 0.002 0.000 0.290 148 H C 0.220 175.607 175.328 0.099 0.000 1.111 148 H CA 1.777 57.917 56.048 0.152 0.000 1.226 148 H CB 0.339 30.197 29.762 0.160 0.000 1.355 148 H HN 0.461 nan 8.280 nan 0.000 0.485 149 Q N -0.170 119.655 119.800 0.042 0.000 2.353 149 Q HA 0.135 4.477 4.340 0.003 0.000 0.268 149 Q C 0.675 176.633 176.000 -0.069 0.000 1.045 149 Q CA -0.607 55.162 55.803 -0.056 0.000 0.811 149 Q CB 1.986 30.713 28.738 -0.019 0.000 1.305 149 Q HN 0.447 nan 8.270 nan 0.000 0.447 150 K N 1.279 121.630 120.400 -0.082 0.000 2.426 150 K HA -0.011 4.311 4.320 0.003 0.000 0.193 150 K C 0.110 176.618 176.600 -0.154 0.000 1.028 150 K CA 0.807 57.041 56.287 -0.088 0.000 1.047 150 K CB 0.503 32.972 32.500 -0.052 0.000 0.821 150 K HN 0.392 nan 8.250 nan 0.000 0.513 151 E N 1.437 121.521 120.200 -0.192 0.000 2.265 151 E HA -0.052 4.300 4.350 0.003 0.000 0.196 151 E C 1.694 177.927 176.600 -0.613 0.000 0.996 151 E CA 0.937 57.165 56.400 -0.288 0.000 0.832 151 E CB -0.383 29.185 29.700 -0.221 0.000 0.756 151 E HN 0.378 nan 8.360 nan 0.000 0.491 152 I N 0.885 121.050 120.570 -0.675 0.000 2.502 152 I HA -0.352 3.820 4.170 0.003 0.000 0.258 152 I C 1.924 177.828 176.117 -0.354 0.000 1.172 152 I CA 1.107 61.874 61.300 -0.887 0.000 1.430 152 I CB -0.410 37.393 38.000 -0.328 0.000 1.086 152 I HN 0.200 nan 8.210 nan 0.000 0.440 153 Q N 0.668 120.334 119.800 -0.223 0.000 2.181 153 Q HA -0.152 4.190 4.340 0.003 0.000 0.205 153 Q C 2.099 178.122 176.000 0.039 0.000 0.980 153 Q CA 1.518 57.267 55.803 -0.089 0.000 0.862 153 Q CB -0.306 28.360 28.738 -0.120 0.000 0.905 153 Q HN 0.648 nan 8.270 nan 0.000 0.429 154 G N -1.444 107.317 108.800 -0.065 0.000 3.233 154 G HA2 -0.013 3.949 3.960 0.003 0.000 0.227 154 G HA3 -0.013 3.949 3.960 0.003 0.000 0.227 154 G C 0.480 175.501 174.900 0.202 0.000 1.175 154 G CA -0.227 44.899 45.100 0.043 0.000 0.781 154 G HN 0.160 nan 8.290 nan 0.000 0.542 155 F N 0.192 120.162 119.950 0.033 0.000 2.664 155 F HA 0.427 4.955 4.527 0.002 0.000 0.296 155 F C 0.738 176.358 175.800 -0.301 0.000 1.125 155 F CA -1.514 56.395 58.000 -0.151 0.000 1.444 155 F CB -0.371 38.475 39.000 -0.257 0.000 1.114 155 F HN -0.052 nan 8.300 nan 0.000 0.576 156 F N 0.760 120.766 119.950 0.095 0.000 2.380 156 F HA 0.222 4.751 4.527 0.002 0.000 0.319 156 F C 1.283 177.092 175.800 0.014 0.000 1.113 156 F CA -0.811 57.201 58.000 0.021 0.000 1.056 156 F CB 0.344 39.315 39.000 -0.048 0.000 1.289 156 F HN -0.130 nan 8.300 nan 0.000 0.515 157 N N 0.726 119.538 118.700 0.187 0.000 2.282 157 N HA 0.229 4.971 4.740 0.003 0.000 0.240 157 N C -0.929 174.638 175.510 0.094 0.000 1.182 157 N CA -0.100 53.014 53.050 0.106 0.000 0.874 157 N CB -0.283 38.242 38.487 0.064 0.000 1.126 157 N HN 0.585 nan 8.380 nan 0.000 0.516 158 I N -4.940 115.696 120.570 0.109 0.000 3.095 158 I HA 0.737 4.909 4.170 0.003 0.000 0.310 158 I C -2.844 173.240 176.117 -0.054 0.000 1.196 158 I CA -2.624 58.700 61.300 0.039 0.000 0.985 158 I CB 1.679 39.705 38.000 0.043 0.000 1.250 158 I HN -0.335 nan 8.210 nan 0.000 0.446 159 P HA 0.353 nan 4.420 nan 0.000 0.271 159 P C -1.047 175.885 177.300 -0.613 0.000 1.218 159 P CA -0.245 62.740 63.100 -0.193 0.000 0.780 159 P CB 0.975 32.699 31.700 0.040 0.000 0.901 160 V N 2.068 121.696 119.914 -0.477 0.000 2.760 160 V HA 0.287 4.409 4.120 0.003 0.000 0.309 160 V C -0.856 175.069 176.094 -0.282 0.000 1.077 160 V CA -0.548 61.442 62.300 -0.516 0.000 0.910 160 V CB 2.257 33.813 31.823 -0.445 0.000 1.008 160 V HN 0.454 nan 8.190 nan 0.000 0.424 161 D N 2.663 122.947 120.400 -0.194 0.000 2.381 161 D HA 0.351 4.993 4.640 0.003 0.000 0.235 161 D C -0.345 175.912 176.300 -0.073 0.000 1.068 161 D CA -0.256 53.707 54.000 -0.061 0.000 0.832 161 D CB 1.120 41.943 40.800 0.039 0.000 1.101 161 D HN 0.525 nan 8.370 nan 0.000 0.515 162 N N 3.569 122.232 118.700 -0.062 0.000 2.678 162 N HA 0.179 4.921 4.740 0.003 0.000 0.231 162 N C -1.225 174.293 175.510 0.013 0.000 1.038 162 N CA -0.360 52.669 53.050 -0.035 0.000 0.932 162 N CB 0.294 38.750 38.487 -0.052 0.000 1.176 162 N HN 0.365 nan 8.380 nan 0.000 0.511 163 L N 2.232 123.476 121.223 0.035 0.000 2.375 163 L HA 0.453 4.795 4.340 0.003 0.000 0.271 163 L C 1.061 177.989 176.870 0.098 0.000 1.107 163 L CA -0.980 53.895 54.840 0.058 0.000 0.806 163 L CB 0.734 42.809 42.059 0.026 0.000 1.146 163 L HN 0.316 nan 8.230 nan 0.000 0.447 164 R N 1.204 121.805 120.500 0.169 0.000 2.539 164 R HA 0.296 4.637 4.340 0.003 0.000 0.275 164 R C 0.333 176.723 176.300 0.149 0.000 1.077 164 R CA 0.052 56.236 56.100 0.139 0.000 1.097 164 R CB 1.175 31.529 30.300 0.090 0.000 1.018 164 R HN 0.802 nan 8.270 nan 0.000 0.483 165 A N 1.023 123.869 122.820 0.043 0.000 2.211 165 A HA -0.019 4.303 4.320 0.003 0.000 0.208 165 A C 1.776 179.369 177.584 0.016 0.000 1.250 165 A CA 0.510 52.560 52.037 0.022 0.000 0.935 165 A CB -0.082 18.919 19.000 0.000 0.000 0.982 165 A HN 0.727 nan 8.150 nan 0.000 0.490 166 S N 1.539 117.214 115.700 -0.041 0.000 2.359 166 S HA -0.148 4.324 4.470 0.003 0.000 0.223 166 S C -0.354 174.125 174.600 -0.201 0.000 1.039 166 S CA 1.834 59.962 58.200 -0.120 0.000 1.042 166 S CB -2.002 61.018 63.200 -0.300 0.000 0.915 166 S HN 0.363 nan 8.310 nan 0.000 0.439 167 P HA -0.105 nan 4.420 nan 0.000 0.216 167 P C 1.080 178.428 177.300 0.081 0.000 1.154 167 P CA 1.142 64.084 63.100 -0.263 0.000 0.865 167 P CB -0.233 31.068 31.700 -0.665 0.000 0.789 168 F N -1.394 118.507 119.950 -0.082 0.000 2.259 168 F HA -0.049 4.481 4.527 0.004 0.000 0.298 168 F C 2.272 178.104 175.800 0.054 0.000 1.088 168 F CA 0.841 58.861 58.000 0.034 0.000 1.358 168 F CB -1.273 37.784 39.000 0.096 0.000 1.040 168 F HN -0.156 nan 8.300 nan 0.000 0.505 169 L N -1.418 119.937 121.223 0.221 0.000 2.095 169 L HA -0.166 4.176 4.340 0.003 0.000 0.204 169 L C 2.386 179.371 176.870 0.191 0.000 1.080 169 L CA 0.543 55.504 54.840 0.203 0.000 0.759 169 L CB -0.745 41.480 42.059 0.276 0.000 0.914 169 L HN 0.078 nan 8.230 nan 0.000 0.439 170 L N 0.140 121.397 121.223 0.057 0.000 2.013 170 L HA -0.291 4.051 4.340 0.003 0.000 0.212 170 L C 2.723 179.550 176.870 -0.072 0.000 1.073 170 L CA 1.842 56.644 54.840 -0.063 0.000 0.753 170 L CB -0.492 41.407 42.059 -0.266 0.000 0.890 170 L HN 0.301 nan 8.230 nan 0.000 0.432 171 Q N -2.118 117.645 119.800 -0.061 0.000 2.224 171 Q HA -0.272 4.070 4.340 0.003 0.000 0.203 171 Q C 2.175 178.129 176.000 -0.075 0.000 0.970 171 Q CA 1.641 57.385 55.803 -0.099 0.000 0.865 171 Q CB -0.277 28.388 28.738 -0.123 0.000 0.922 171 Q HN 0.675 nan 8.270 nan 0.000 0.445 172 Y N 0.495 120.730 120.300 -0.108 0.000 2.184 172 Y HA -0.187 4.365 4.550 0.003 0.000 0.290 172 Y C 1.859 177.680 175.900 -0.133 0.000 1.129 172 Y CA 1.660 59.708 58.100 -0.088 0.000 1.144 172 Y CB -0.074 38.373 38.460 -0.022 0.000 0.995 172 Y HN 0.067 nan 8.280 nan 0.000 0.513 173 I N 0.437 121.073 120.570 0.110 0.000 2.118 173 I HA -0.443 3.729 4.170 0.003 0.000 0.241 173 I C 2.441 178.319 176.117 -0.399 0.000 1.070 173 I CA 1.977 63.217 61.300 -0.101 0.000 1.327 173 I CB -0.588 37.342 38.000 -0.117 0.000 1.034 173 I HN 0.384 nan 8.210 nan 0.000 0.405 174 Q N 0.255 119.738 119.800 -0.528 0.000 2.061 174 Q HA -0.251 4.091 4.340 0.003 0.000 0.204 174 Q C 2.120 177.910 176.000 -0.350 0.000 0.984 174 Q CA 1.891 57.246 55.803 -0.747 0.000 0.846 174 Q CB -0.057 28.389 28.738 -0.486 0.000 0.902 174 Q HN 0.554 nan 8.270 nan 0.000 0.421 175 E N -0.457 119.583 120.200 -0.268 0.000 2.250 175 E HA -0.104 4.248 4.350 0.003 0.000 0.192 175 E C 1.246 177.701 176.600 -0.242 0.000 0.986 175 E CA 0.617 56.894 56.400 -0.205 0.000 0.849 175 E CB 0.283 29.862 29.700 -0.202 0.000 0.797 175 E HN 0.136 nan 8.360 nan 0.000 0.482 176 E N -0.035 119.930 120.200 -0.391 0.000 2.490 176 E HA 0.186 4.538 4.350 0.003 0.000 0.209 176 E C -0.217 176.259 176.600 -0.207 0.000 0.971 176 E CA -0.009 56.124 56.400 -0.445 0.000 0.988 176 E CB 0.753 29.789 29.700 -1.107 0.000 1.029 176 E HN 0.052 nan 8.360 nan 0.000 0.496 177 I N 3.415 123.890 120.570 -0.158 0.000 2.307 177 I HA 0.268 4.440 4.170 0.003 0.000 0.289 177 I C -2.185 173.960 176.117 0.047 0.000 1.021 177 I CA -2.277 58.978 61.300 -0.074 0.000 1.224 177 I CB 1.208 39.059 38.000 -0.249 0.000 1.376 177 I HN -0.142 nan 8.210 nan 0.000 0.470 178 P HA 0.129 nan 4.420 nan 0.000 0.271 178 P C -0.627 176.735 177.300 0.103 0.000 1.220 178 P CA 0.217 63.375 63.100 0.097 0.000 0.768 178 P CB 0.629 32.382 31.700 0.088 0.000 0.848 179 D N 0.326 120.770 120.400 0.075 0.000 2.873 179 D HA -0.211 4.431 4.640 0.003 0.000 0.228 179 D C 0.611 176.916 176.300 0.008 0.000 1.122 179 D CA 0.944 54.960 54.000 0.027 0.000 0.758 179 D CB -2.140 38.721 40.800 0.102 0.000 1.094 179 D HN 0.615 nan 8.370 nan 0.000 0.434 180 Y N -0.448 119.832 120.300 -0.033 0.000 2.352 180 Y HA 0.002 4.554 4.550 0.003 0.000 0.292 180 Y C 1.896 177.781 175.900 -0.026 0.000 1.136 180 Y CA 0.849 58.913 58.100 -0.060 0.000 1.227 180 Y CB -0.222 38.190 38.460 -0.079 0.000 0.991 180 Y HN 0.039 nan 8.280 nan 0.000 0.545 181 R N 0.935 121.127 120.500 -0.513 0.000 2.328 181 R HA -0.087 4.255 4.340 0.003 0.000 0.207 181 R C 0.566 176.802 176.300 -0.106 0.000 1.056 181 R CA 0.963 56.873 56.100 -0.318 0.000 1.016 181 R CB -0.628 29.436 30.300 -0.394 0.000 0.872 181 R HN 0.521 nan 8.270 nan 0.000 0.471 182 N N 0.791 119.460 118.700 -0.052 0.000 2.453 182 N HA 0.166 4.908 4.740 0.003 0.000 0.270 182 N C -0.954 174.583 175.510 0.046 0.000 1.195 182 N CA -0.159 52.907 53.050 0.026 0.000 0.902 182 N CB 0.620 39.156 38.487 0.081 0.000 1.186 182 N HN 0.128 nan 8.380 nan 0.000 0.510 183 A N 0.085 122.922 122.820 0.029 0.000 2.288 183 A HA 0.671 4.993 4.320 0.003 0.000 0.328 183 A C -0.746 176.859 177.584 0.035 0.000 1.123 183 A CA -0.566 51.485 52.037 0.023 0.000 0.861 183 A CB 1.877 20.890 19.000 0.022 0.000 1.272 183 A HN 0.069 nan 8.150 nan 0.000 0.490 184 V N 1.611 121.542 119.914 0.028 0.000 2.686 184 V HA 0.495 4.617 4.120 0.003 0.000 0.306 184 V C -1.235 174.875 176.094 0.028 0.000 1.065 184 V CA -0.881 61.440 62.300 0.034 0.000 0.894 184 V CB 1.490 33.334 31.823 0.033 0.000 1.004 184 V HN 0.691 nan 8.190 nan 0.000 0.424 185 I N 7.160 127.751 120.570 0.035 0.000 2.452 185 I HA 0.297 4.469 4.170 0.003 0.000 0.287 185 I C 0.218 176.338 176.117 0.005 0.000 1.079 185 I CA 0.166 61.476 61.300 0.017 0.000 1.387 185 I CB 0.967 38.996 38.000 0.048 0.000 1.404 185 I HN 0.355 nan 8.210 nan 0.000 0.522 186 V N 5.749 125.657 119.914 -0.011 0.000 2.483 186 V HA 0.653 4.775 4.120 0.003 0.000 0.295 186 V C 0.443 176.522 176.094 -0.025 0.000 1.035 186 V CA -0.841 61.454 62.300 -0.007 0.000 0.896 186 V CB 1.724 33.550 31.823 0.005 0.000 0.986 186 V HN 0.868 nan 8.190 nan 0.000 0.447 187 A N 3.258 126.065 122.820 -0.022 0.000 2.260 187 A HA 0.452 4.774 4.320 0.003 0.000 0.314 187 A C 1.162 178.713 177.584 -0.055 0.000 1.257 187 A CA -0.499 51.517 52.037 -0.035 0.000 0.871 187 A CB 0.602 19.589 19.000 -0.021 0.000 1.166 187 A HN 0.975 nan 8.150 nan 0.000 0.522 188 K N 1.999 122.333 120.400 -0.110 0.000 2.127 188 K HA -0.155 4.166 4.320 0.003 0.000 0.208 188 K C 0.652 177.173 176.600 -0.133 0.000 1.047 188 K CA 2.026 58.193 56.287 -0.201 0.000 0.927 188 K CB -0.110 32.118 32.500 -0.453 0.000 0.716 188 K HN 0.876 nan 8.250 nan 0.000 0.450 189 S N -2.338 113.310 115.700 -0.086 0.000 2.607 189 S HA 0.342 4.814 4.470 0.003 0.000 0.273 189 S C -2.539 172.050 174.600 -0.018 0.000 1.148 189 S CA -1.412 56.765 58.200 -0.038 0.000 0.833 189 S CB 1.998 65.173 63.200 -0.042 0.000 1.130 189 S HN -0.166 nan 8.310 nan 0.000 0.470 190 P HA -0.060 nan 4.420 nan 0.000 0.217 190 P C 1.520 178.811 177.300 -0.015 0.000 1.148 190 P CA 2.049 65.136 63.100 -0.022 0.000 0.828 190 P CB -0.222 31.459 31.700 -0.032 0.000 0.783 191 A N -0.702 122.114 122.820 -0.007 0.000 2.024 191 A HA -0.147 4.175 4.320 0.003 0.000 0.220 191 A C 2.016 179.597 177.584 -0.005 0.000 1.164 191 A CA 1.978 54.014 52.037 -0.001 0.000 0.643 191 A CB -1.138 17.872 19.000 0.017 0.000 0.806 191 A HN 0.235 nan 8.150 nan 0.000 0.451 192 S N -0.544 115.152 115.700 -0.007 0.000 2.556 192 S HA 0.396 4.868 4.470 0.003 0.000 0.216 192 S C 1.863 176.462 174.600 -0.001 0.000 0.970 192 S CA 0.376 58.575 58.200 -0.002 0.000 0.912 192 S CB 0.177 63.370 63.200 -0.011 0.000 0.790 192 S HN 0.736 nan 8.310 nan 0.000 0.504 193 A N 2.838 125.655 122.820 -0.005 0.000 1.917 193 A HA -0.200 4.122 4.320 0.003 0.000 0.219 193 A C 2.068 179.660 177.584 0.013 0.000 1.182 193 A CA 1.918 53.954 52.037 -0.001 0.000 0.633 193 A CB -0.564 18.429 19.000 -0.011 0.000 0.819 193 A HN 0.455 nan 8.150 nan 0.000 0.448 194 K N -0.638 119.769 120.400 0.012 0.000 2.020 194 K HA -0.257 4.065 4.320 0.003 0.000 0.212 194 K C 2.339 178.970 176.600 0.050 0.000 1.050 194 K CA 2.014 58.314 56.287 0.022 0.000 0.929 194 K CB -0.160 32.346 32.500 0.010 0.000 0.714 194 K HN 0.407 nan 8.250 nan 0.000 0.443 195 R N 0.490 121.026 120.500 0.060 0.000 2.090 195 R HA -0.004 4.338 4.340 0.003 0.000 0.228 195 R C 1.918 178.320 176.300 0.171 0.000 1.110 195 R CA 1.660 57.832 56.100 0.120 0.000 0.973 195 R CB -0.698 29.661 30.300 0.098 0.000 0.869 195 R HN 0.246 nan 8.270 nan 0.000 0.440 196 A N 0.558 123.423 122.820 0.074 0.000 1.892 196 A HA -0.295 4.027 4.320 0.003 0.000 0.218 196 A C 2.175 179.834 177.584 0.125 0.000 1.188 196 A CA 1.938 54.012 52.037 0.062 0.000 0.631 196 A CB -0.861 18.148 19.000 0.015 0.000 0.822 196 A HN 0.552 nan 8.150 nan 0.000 0.447 197 Q N 0.190 120.045 119.800 0.091 0.000 2.124 197 Q HA -0.129 4.213 4.340 0.003 0.000 0.202 197 Q C 2.170 178.224 176.000 0.090 0.000 0.977 197 Q CA 2.292 58.140 55.803 0.075 0.000 0.850 197 Q CB -0.530 28.235 28.738 0.045 0.000 0.901 197 Q HN 0.612 nan 8.270 nan 0.000 0.429 198 S N -1.365 114.404 115.700 0.115 0.000 2.402 198 S HA -0.051 4.421 4.470 0.003 0.000 0.229 198 S C 1.530 176.160 174.600 0.050 0.000 1.021 198 S CA 0.706 58.947 58.200 0.069 0.000 0.974 198 S CB -0.356 62.883 63.200 0.064 0.000 0.800 198 S HN 0.461 nan 8.310 nan 0.000 0.484 199 F N 1.825 121.770 119.950 -0.008 0.000 2.149 199 F HA 0.272 4.801 4.527 0.003 0.000 0.294 199 F C 2.685 178.485 175.800 -0.001 0.000 1.095 199 F CA 0.779 58.773 58.000 -0.010 0.000 1.276 199 F CB -0.971 38.025 39.000 -0.007 0.000 1.023 199 F HN 0.278 nan 8.300 nan 0.000 0.480 200 A N -0.080 122.859 122.820 0.198 0.000 1.883 200 A HA -0.239 4.083 4.320 0.003 0.000 0.217 200 A C 2.152 179.779 177.584 0.072 0.000 1.186 200 A CA 1.966 54.075 52.037 0.118 0.000 0.624 200 A CB -0.940 18.114 19.000 0.090 0.000 0.822 200 A HN 0.415 nan 8.150 nan 0.000 0.444 201 E N -0.712 119.518 120.200 0.049 0.000 2.086 201 E HA -0.254 4.098 4.350 0.003 0.000 0.200 201 E C 2.241 178.844 176.600 0.005 0.000 1.012 201 E CA 1.676 58.088 56.400 0.021 0.000 0.812 201 E CB -0.172 29.532 29.700 0.007 0.000 0.743 201 E HN 0.578 nan 8.360 nan 0.000 0.453 202 R N -0.256 120.231 120.500 -0.022 0.000 2.240 202 R HA 0.073 4.415 4.340 0.003 0.000 0.203 202 R C 1.821 178.115 176.300 -0.010 0.000 1.011 202 R CA 0.265 56.338 56.100 -0.044 0.000 1.007 202 R CB 0.193 30.422 30.300 -0.118 0.000 0.911 202 R HN 0.138 nan 8.270 nan 0.000 0.468 203 L N 0.607 121.848 121.223 0.030 0.000 2.667 203 L HA 0.214 4.556 4.340 0.003 0.000 0.232 203 L C -0.171 176.765 176.870 0.110 0.000 1.138 203 L CA -0.156 54.742 54.840 0.098 0.000 0.921 203 L CB 0.124 42.264 42.059 0.136 0.000 1.180 203 L HN 0.064 nan 8.230 nan 0.000 0.487 204 R N 0.307 120.846 120.500 0.065 0.000 3.188 204 R HA -0.181 4.161 4.340 0.003 0.000 0.247 204 R C -0.752 175.579 176.300 0.051 0.000 0.918 204 R CA 0.418 56.547 56.100 0.048 0.000 0.629 204 R CB -2.308 28.014 30.300 0.037 0.000 1.087 204 R HN 0.320 nan 8.270 nan 0.000 0.462 205 L N -1.202 120.057 121.223 0.060 0.000 2.277 205 L HA 0.743 5.084 4.340 0.003 0.000 0.254 205 L C 1.144 178.043 176.870 0.048 0.000 1.044 205 L CA -0.967 53.907 54.840 0.057 0.000 0.842 205 L CB 1.815 43.921 42.059 0.080 0.000 1.422 205 L HN 0.246 nan 8.230 nan 0.000 0.422 206 G N 0.024 108.849 108.800 0.042 0.000 2.522 206 G HA2 0.663 4.625 3.960 0.003 0.000 0.304 206 G HA3 0.663 4.625 3.960 0.003 0.000 0.304 206 G C -0.868 174.056 174.900 0.040 0.000 1.210 206 G CA -0.480 44.642 45.100 0.036 0.000 0.960 206 G HN 0.635 nan 8.290 nan 0.000 0.497 207 I N -2.664 117.925 120.570 0.033 0.000 2.785 207 I HA 0.896 5.067 4.170 0.003 0.000 0.302 207 I C -0.270 175.862 176.117 0.024 0.000 1.069 207 I CA -1.349 59.969 61.300 0.031 0.000 1.045 207 I CB 2.453 40.471 38.000 0.030 0.000 1.236 207 I HN 0.685 nan 8.210 nan 0.000 0.429 208 A N 3.914 126.747 122.820 0.022 0.000 2.413 208 A HA 0.849 5.171 4.320 0.003 0.000 0.307 208 A C -1.093 176.501 177.584 0.017 0.000 1.087 208 A CA -0.598 51.452 52.037 0.022 0.000 0.750 208 A CB 2.014 21.030 19.000 0.026 0.000 1.296 208 A HN 1.436 nan 8.150 nan 0.000 0.423 209 V N 2.572 122.500 119.914 0.023 0.000 2.623 209 V HA 0.569 4.691 4.120 0.003 0.000 0.304 209 V C -1.019 175.113 176.094 0.063 0.000 1.054 209 V CA -0.774 61.539 62.300 0.021 0.000 0.882 209 V CB 1.215 33.036 31.823 -0.003 0.000 1.002 209 V HN 0.756 nan 8.190 nan 0.000 0.424 210 I N 8.016 128.616 120.570 0.049 0.000 2.575 210 I HA 0.541 4.713 4.170 0.003 0.000 0.285 210 I C 0.322 176.530 176.117 0.150 0.000 1.085 210 I CA 0.406 61.747 61.300 0.069 0.000 1.403 210 I CB 0.733 38.732 38.000 -0.002 0.000 1.409 210 I HN 1.069 nan 8.210 nan 0.000 0.557 254 I N -1.442 119.081 120.570 -0.078 0.000 2.785 254 I HA 0.862 5.034 4.170 0.003 0.000 0.302 254 I C -0.219 175.820 176.117 -0.130 0.000 1.069 254 I CA -0.506 60.721 61.300 -0.122 0.000 1.045 254 I CB 2.362 40.305 38.000 -0.095 0.000 1.236 254 I HN 0.541 nan 8.210 nan 0.000 0.429 255 T N 1.547 115.975 114.554 -0.210 0.000 2.678 255 T HA 0.761 5.113 4.350 0.003 0.000 0.260 255 T C -0.550 174.100 174.700 -0.083 0.000 0.932 255 T CA -0.732 61.279 62.100 -0.148 0.000 1.043 255 T CB 1.720 70.491 68.868 -0.162 0.000 1.413 255 T HN 0.533 nan 8.240 nan 0.000 0.568 256 V N 0.446 120.354 119.914 -0.010 0.000 2.841 256 V HA 0.626 4.748 4.120 0.003 0.000 0.310 256 V C -1.007 175.149 176.094 0.103 0.000 1.090 256 V CA -0.791 61.545 62.300 0.060 0.000 0.930 256 V CB 2.314 34.157 31.823 0.034 0.000 1.014 256 V HN 0.875 nan 8.190 nan 0.000 0.425 257 V N 3.460 123.446 119.914 0.120 0.000 2.357 257 V HA 1.002 5.124 4.120 0.003 0.000 0.284 257 V C 0.490 176.613 176.094 0.048 0.000 1.018 257 V CA 0.473 62.823 62.300 0.084 0.000 0.841 257 V CB 0.556 32.413 31.823 0.057 0.000 0.991 257 V HN 1.396 nan 8.190 nan 0.000 0.437 258 G N 4.054 112.877 108.800 0.039 0.000 2.343 258 G HA2 0.065 4.027 3.960 0.003 0.000 0.465 258 G HA3 0.065 4.027 3.960 0.003 0.000 0.465 258 G C -1.714 173.204 174.900 0.031 0.000 1.282 258 G CA -0.869 44.249 45.100 0.030 0.000 0.996 258 G HN 0.557 nan 8.290 nan 0.000 0.521 259 D N -0.162 120.256 120.400 0.030 0.000 2.427 259 D HA 0.509 5.151 4.640 0.003 0.000 0.226 259 D C 0.821 177.144 176.300 0.038 0.000 1.076 259 D CA 0.230 54.249 54.000 0.032 0.000 0.849 259 D CB 1.624 42.441 40.800 0.029 0.000 1.052 259 D HN 0.636 nan 8.370 nan 0.000 0.515 260 V N 2.400 122.338 119.914 0.041 0.000 3.570 260 V HA 0.342 4.464 4.120 0.003 0.000 0.257 260 V C 1.027 177.159 176.094 0.064 0.000 1.272 260 V CA 0.439 62.768 62.300 0.047 0.000 1.079 260 V CB 0.195 32.042 31.823 0.040 0.000 0.829 260 V HN 0.538 nan 8.190 nan 0.000 0.454 261 G N 0.280 109.117 108.800 0.060 0.000 2.321 261 G HA2 0.356 4.318 3.960 0.003 0.000 0.237 261 G HA3 0.356 4.318 3.960 0.003 0.000 0.237 261 G C 1.106 176.065 174.900 0.100 0.000 1.282 261 G CA 0.450 45.593 45.100 0.072 0.000 0.886 261 G HN 1.576 nan 8.290 nan 0.000 0.528 262 G N 1.339 110.223 108.800 0.140 0.000 2.225 262 G HA2 -0.281 3.681 3.960 0.003 0.000 0.267 262 G HA3 -0.281 3.681 3.960 0.003 0.000 0.267 262 G C 0.508 175.592 174.900 0.307 0.000 1.024 262 G CA 0.821 46.026 45.100 0.175 0.000 0.784 262 G HN 0.881 nan 8.290 nan 0.000 0.507 263 R N -1.296 119.388 120.500 0.307 0.000 2.795 263 R HA 0.607 4.949 4.340 0.003 0.000 0.275 263 R C 0.401 176.674 176.300 -0.046 0.000 0.981 263 R CA -1.187 55.047 56.100 0.223 0.000 0.917 263 R CB 1.382 31.747 30.300 0.108 0.000 1.202 263 R HN 0.176 nan 8.270 nan 0.000 0.469 264 I N 1.830 122.260 120.570 -0.233 0.000 2.618 264 I HA 0.051 4.223 4.170 0.003 0.000 0.284 264 I C 0.244 176.315 176.117 -0.076 0.000 1.146 264 I CA 0.422 61.547 61.300 -0.292 0.000 1.425 264 I CB 0.953 38.831 38.000 -0.202 0.000 1.383 264 I HN 0.566 nan 8.210 nan 0.000 0.562 265 A N 8.419 131.229 122.820 -0.017 0.000 2.273 265 A HA 0.673 4.995 4.320 0.003 0.000 0.315 265 A C -0.435 177.197 177.584 0.080 0.000 1.256 265 A CA -0.514 51.540 52.037 0.029 0.000 0.851 265 A CB 0.373 19.391 19.000 0.029 0.000 1.172 265 A HN 0.654 nan 8.150 nan 0.000 0.508 266 I N 4.521 125.113 120.570 0.038 0.000 2.337 266 I HA 0.247 4.419 4.170 0.003 0.000 0.285 266 I C -0.439 175.677 176.117 -0.002 0.000 1.041 266 I CA -0.180 61.139 61.300 0.032 0.000 1.199 266 I CB 0.809 38.777 38.000 -0.054 0.000 1.370 266 I HN 0.513 nan 8.210 nan 0.000 0.470 267 I N 6.675 127.270 120.570 0.041 0.000 2.441 267 I HA 0.233 4.405 4.170 0.003 0.000 0.287 267 I C -0.158 175.944 176.117 -0.024 0.000 1.049 267 I CA -0.398 60.919 61.300 0.029 0.000 1.381 267 I CB 1.292 39.364 38.000 0.119 0.000 1.409 267 I HN 0.226 nan 8.210 nan 0.000 0.523 268 V N 6.140 125.995 119.914 -0.097 0.000 2.483 268 V HA 0.423 4.544 4.120 0.003 0.000 0.297 268 V C -0.418 175.621 176.094 -0.093 0.000 1.027 268 V CA -0.396 61.752 62.300 -0.255 0.000 0.855 268 V CB 1.888 33.343 31.823 -0.613 0.000 0.995 268 V HN 0.738 nan 8.190 nan 0.000 0.424 269 D N 2.163 122.558 120.400 -0.008 0.000 2.610 269 D HA 0.245 4.887 4.640 0.003 0.000 0.271 269 D C -0.050 176.306 176.300 0.093 0.000 1.174 269 D CA -0.260 53.803 54.000 0.104 0.000 0.949 269 D CB 2.882 43.867 40.800 0.307 0.000 1.430 269 D HN 0.583 nan 8.370 nan 0.000 0.467 270 D N 0.387 120.884 120.400 0.161 0.000 2.213 270 D HA 0.047 4.688 4.640 0.003 0.000 0.205 270 D C 1.043 177.472 176.300 0.215 0.000 0.961 270 D CA 0.399 54.509 54.000 0.182 0.000 0.853 270 D CB 1.086 42.043 40.800 0.263 0.000 0.967 270 D HN 0.338 nan 8.370 nan 0.000 0.496 271 I N -0.486 120.230 120.570 0.244 0.000 2.828 271 I HA 0.463 4.635 4.170 0.003 0.000 0.302 271 I C -1.708 174.455 176.117 0.077 0.000 1.101 271 I CA -1.424 59.979 61.300 0.172 0.000 1.031 271 I CB 2.958 41.070 38.000 0.186 0.000 1.231 271 I HN -0.144 nan 8.210 nan 0.000 0.427 272 I N 6.045 126.554 120.570 -0.103 0.000 2.468 272 I HA 0.355 4.527 4.170 0.003 0.000 0.284 272 I C -1.177 174.827 176.117 -0.189 0.000 1.038 272 I CA 0.074 61.209 61.300 -0.275 0.000 1.083 272 I CB 1.197 38.784 38.000 -0.689 0.000 1.223 272 I HN 0.755 nan 8.210 nan 0.000 0.443 273 D N 4.442 124.794 120.400 -0.081 0.000 3.118 273 D HA 0.060 4.702 4.640 0.003 0.000 0.222 273 D C -0.147 176.135 176.300 -0.029 0.000 1.470 273 D CA 0.366 54.319 54.000 -0.078 0.000 1.347 273 D CB 0.317 41.075 40.800 -0.070 0.000 1.221 273 D HN 0.436 nan 8.370 nan 0.000 0.326 274 D N 0.873 121.290 120.400 0.029 0.000 2.339 274 D HA 0.044 4.686 4.640 0.003 0.000 0.256 274 D C 0.719 177.105 176.300 0.143 0.000 1.214 274 D CA -0.031 54.003 54.000 0.055 0.000 0.877 274 D CB 1.665 42.493 40.800 0.047 0.000 1.111 274 D HN -0.003 nan 8.370 nan 0.000 0.478 275 V N 4.000 123.976 119.914 0.104 0.000 3.506 275 V HA -0.084 4.038 4.120 0.003 0.000 0.263 275 V C 1.275 177.484 176.094 0.190 0.000 1.203 275 V CA 0.521 62.912 62.300 0.152 0.000 1.133 275 V CB -0.007 31.831 31.823 0.025 0.000 0.802 275 V HN 0.490 nan 8.190 nan 0.000 0.459 276 D N 0.977 121.444 120.400 0.112 0.000 2.205 276 D HA -0.212 4.430 4.640 0.003 0.000 0.190 276 D C 2.277 178.605 176.300 0.047 0.000 1.002 276 D CA 2.330 56.367 54.000 0.062 0.000 0.848 276 D CB -0.289 40.530 40.800 0.032 0.000 0.975 276 D HN 0.616 nan 8.370 nan 0.000 0.449 277 S N -1.091 114.612 115.700 0.005 0.000 2.607 277 S HA -0.003 4.469 4.470 0.003 0.000 0.224 277 S C 1.815 176.293 174.600 -0.204 0.000 0.969 277 S CA -0.021 58.120 58.200 -0.099 0.000 0.927 277 S CB -0.535 62.576 63.200 -0.147 0.000 0.772 277 S HN 0.132 nan 8.310 nan 0.000 0.533 278 F N 1.664 121.605 119.950 -0.015 0.000 2.234 278 F HA 0.269 4.797 4.527 0.003 0.000 0.296 278 F C 2.134 177.921 175.800 -0.022 0.000 1.089 278 F CA 0.718 58.705 58.000 -0.021 0.000 1.343 278 F CB -0.318 38.664 39.000 -0.030 0.000 1.040 278 F HN 0.188 nan 8.300 nan 0.000 0.498 279 L N -0.657 120.653 121.223 0.145 0.000 2.056 279 L HA -0.152 4.190 4.340 0.003 0.000 0.207 279 L C 2.688 179.577 176.870 0.032 0.000 1.078 279 L CA 1.162 56.044 54.840 0.071 0.000 0.749 279 L CB -1.087 41.002 42.059 0.050 0.000 0.901 279 L HN 0.134 nan 8.230 nan 0.000 0.433 280 A N 0.182 123.008 122.820 0.010 0.000 1.930 280 A HA -0.092 4.230 4.320 0.003 0.000 0.217 280 A C 2.557 180.131 177.584 -0.017 0.000 1.175 280 A CA 1.471 53.502 52.037 -0.011 0.000 0.627 280 A CB -0.568 18.417 19.000 -0.025 0.000 0.815 280 A HN 0.375 nan 8.150 nan 0.000 0.443 281 A N 0.002 122.804 122.820 -0.030 0.000 1.940 281 A HA 0.100 4.422 4.320 0.003 0.000 0.219 281 A C 2.472 180.059 177.584 0.005 0.000 1.176 281 A CA 2.197 54.218 52.037 -0.027 0.000 0.631 281 A CB -0.935 18.028 19.000 -0.063 0.000 0.814 281 A HN 1.033 nan 8.150 nan 0.000 0.446 282 A N -0.337 122.498 122.820 0.024 0.000 1.898 282 A HA -0.098 4.224 4.320 0.003 0.000 0.216 282 A C 1.930 179.523 177.584 0.014 0.000 1.181 282 A CA 1.548 53.600 52.037 0.025 0.000 0.620 282 A CB -0.361 18.657 19.000 0.031 0.000 0.819 282 A HN 0.490 nan 8.150 nan 0.000 0.442 283 E N 0.021 120.227 120.200 0.010 0.000 2.047 283 E HA -0.122 4.230 4.350 0.003 0.000 0.191 283 E C 2.108 178.711 176.600 0.005 0.000 0.987 283 E CA 1.763 58.166 56.400 0.006 0.000 0.799 283 E CB -1.140 28.561 29.700 0.002 0.000 0.752 283 E HN 0.593 nan 8.360 nan 0.000 0.449 284 T N 2.726 117.280 114.554 0.000 0.000 2.674 284 T HA -0.087 4.265 4.350 0.003 0.000 0.265 284 T C 2.232 176.937 174.700 0.009 0.000 1.039 284 T CA 0.950 63.049 62.100 -0.001 0.000 1.150 284 T CB -0.383 68.479 68.868 -0.011 0.000 0.864 284 T HN 0.067 nan 8.240 nan 0.000 0.427 285 L N 0.370 121.601 121.223 0.012 0.000 2.042 285 L HA -0.162 4.180 4.340 0.003 0.000 0.210 285 L C 2.708 179.595 176.870 0.028 0.000 1.076 285 L CA 1.278 56.131 54.840 0.021 0.000 0.749 285 L CB -0.527 41.546 42.059 0.023 0.000 0.893 285 L HN 0.165 nan 8.230 nan 0.000 0.432 286 K N 0.746 121.161 120.400 0.025 0.000 2.009 286 K HA -0.200 4.122 4.320 0.003 0.000 0.210 286 K C 1.949 178.568 176.600 0.031 0.000 1.049 286 K CA 1.561 57.867 56.287 0.031 0.000 0.929 286 K CB -0.152 32.361 32.500 0.022 0.000 0.714 286 K HN 0.209 nan 8.250 nan 0.000 0.440 287 E N -0.394 119.819 120.200 0.021 0.000 2.160 287 E HA -0.148 4.204 4.350 0.003 0.000 0.195 287 E C 1.235 177.848 176.600 0.022 0.000 0.991 287 E CA 0.937 57.348 56.400 0.018 0.000 0.810 287 E CB 0.095 29.800 29.700 0.009 0.000 0.742 287 E HN 0.113 nan 8.360 nan 0.000 0.466 288 R N -0.551 119.964 120.500 0.026 0.000 2.391 288 R HA 0.101 4.443 4.340 0.003 0.000 0.249 288 R C 0.707 177.033 176.300 0.043 0.000 0.957 288 R CA 0.681 56.799 56.100 0.030 0.000 1.093 288 R CB 0.727 31.043 30.300 0.026 0.000 1.156 288 R HN 0.304 nan 8.270 nan 0.000 0.526 289 G N 0.397 109.228 108.800 0.053 0.000 2.157 289 G HA2 -0.300 3.662 3.960 0.003 0.000 0.239 289 G HA3 -0.300 3.662 3.960 0.003 0.000 0.239 289 G C 0.272 175.242 174.900 0.117 0.000 0.982 289 G CA 0.065 45.210 45.100 0.075 0.000 0.650 289 G HN 0.504 nan 8.290 nan 0.000 0.527 290 A N 0.214 123.092 122.820 0.098 0.000 2.492 290 A HA 0.584 4.906 4.320 0.003 0.000 0.254 290 A C 0.787 178.447 177.584 0.128 0.000 1.091 290 A CA 0.774 52.871 52.037 0.100 0.000 0.768 290 A CB -0.073 18.954 19.000 0.044 0.000 1.028 290 A HN 1.558 nan 8.150 nan 0.000 0.498 291 Y N 0.787 121.119 120.300 0.054 0.000 2.482 291 Y HA 0.459 5.011 4.550 0.003 0.000 0.270 291 Y C 0.389 176.326 175.900 0.062 0.000 1.152 291 Y CA -0.145 57.985 58.100 0.050 0.000 1.292 291 Y CB 0.401 38.889 38.460 0.045 0.000 1.070 291 Y HN 0.344 nan 8.280 nan 0.000 0.528 292 K N 1.648 121.904 120.400 -0.241 0.000 2.565 292 K HA 0.339 4.661 4.320 0.003 0.000 0.251 292 K C -1.861 174.723 176.600 -0.028 0.000 0.956 292 K CA -0.475 55.728 56.287 -0.139 0.000 0.809 292 K CB 2.462 34.861 32.500 -0.169 0.000 1.267 292 K HN 0.061 nan 8.250 nan 0.000 0.438 293 I N 4.282 124.829 120.570 -0.038 0.000 2.389 293 I HA 0.408 4.580 4.170 0.003 0.000 0.288 293 I C -0.312 175.789 176.117 -0.026 0.000 0.999 293 I CA -0.630 60.684 61.300 0.024 0.000 1.129 293 I CB 0.531 38.525 38.000 -0.009 0.000 1.288 293 I HN 0.384 nan 8.210 nan 0.000 0.444 294 F N 4.926 124.857 119.950 -0.032 0.000 2.523 294 F HA 0.648 5.177 4.527 0.003 0.000 0.329 294 F C 0.243 176.025 175.800 -0.030 0.000 1.061 294 F CA -0.948 57.036 58.000 -0.028 0.000 0.967 294 F CB 1.963 40.951 39.000 -0.020 0.000 1.218 294 F HN -0.007 nan 8.300 nan 0.000 0.480 295 V N 3.853 123.846 119.914 0.133 0.000 2.525 295 V HA 0.448 4.570 4.120 0.003 0.000 0.299 295 V C -0.620 175.457 176.094 -0.029 0.000 1.034 295 V CA -0.753 61.569 62.300 0.037 0.000 0.863 295 V CB 1.718 33.506 31.823 -0.058 0.000 0.999 295 V HN 0.558 nan 8.190 nan 0.000 0.423 296 M N 4.559 124.120 119.600 -0.065 0.000 2.181 296 M HA 0.855 5.337 4.480 0.003 0.000 0.323 296 M C -0.366 175.857 176.300 -0.129 0.000 1.004 296 M CA -0.414 54.813 55.300 -0.121 0.000 0.941 296 M CB 1.691 34.200 32.600 -0.152 0.000 1.579 296 M HN 0.665 nan 8.290 nan 0.000 0.427 297 A N 2.241 124.984 122.820 -0.128 0.000 2.515 297 A HA 0.683 5.005 4.320 0.003 0.000 0.298 297 A C 0.623 178.137 177.584 -0.117 0.000 1.059 297 A CA -0.530 51.447 52.037 -0.100 0.000 0.698 297 A CB 1.270 20.196 19.000 -0.123 0.000 1.289 297 A HN 0.811 nan 8.150 nan 0.000 0.404 298 T N 1.362 115.836 114.554 -0.134 0.000 2.622 298 T HA -0.049 4.303 4.350 0.003 0.000 0.266 298 T C 0.524 175.003 174.700 -0.367 0.000 1.047 298 T CA 1.570 63.495 62.100 -0.292 0.000 1.159 298 T CB -0.379 68.177 68.868 -0.521 0.000 0.863 298 T HN 0.676 nan 8.240 nan 0.000 0.422 299 H N 0.374 119.419 119.070 -0.041 0.000 2.519 299 H HA 0.485 5.043 4.556 0.004 0.000 0.316 299 H C 0.382 175.574 175.328 -0.226 0.000 1.065 299 H CA -0.567 55.397 56.048 -0.139 0.000 1.264 299 H CB 1.062 30.702 29.762 -0.203 0.000 1.413 299 H HN 0.296 nan 8.280 nan 0.000 0.465 300 G N 3.554 112.259 108.800 -0.159 0.000 3.727 300 G HA2 0.171 4.132 3.960 0.003 0.000 0.301 300 G HA3 0.171 4.132 3.960 0.003 0.000 0.301 300 G C 0.979 175.727 174.900 -0.253 0.000 1.128 300 G CA -0.285 44.640 45.100 -0.292 0.000 1.545 300 G HN 0.414 nan 8.290 nan 0.000 0.555 301 L N 2.458 123.532 121.223 -0.249 0.000 1.988 301 L HA 0.200 4.542 4.340 0.003 0.000 0.207 301 L C 1.710 178.491 176.870 -0.149 0.000 1.071 301 L CA 1.352 56.056 54.840 -0.226 0.000 0.744 301 L CB -0.576 41.330 42.059 -0.255 0.000 0.893 301 L HN 0.524 nan 8.230 nan 0.000 0.433 302 L N -0.268 120.862 121.223 -0.155 0.000 3.632 302 L HA -0.230 4.112 4.340 0.003 0.000 0.510 302 L C 0.640 177.462 176.870 -0.079 0.000 1.299 302 L CA 0.181 54.942 54.840 -0.130 0.000 0.829 302 L CB -2.533 39.432 42.059 -0.157 0.000 1.559 302 L HN 0.510 nan 8.230 nan 0.000 0.857 303 S N 0.234 115.893 115.700 -0.068 0.000 2.579 303 S HA 0.575 5.047 4.470 0.003 0.000 0.275 303 S C 1.200 175.780 174.600 -0.033 0.000 1.345 303 S CA 0.448 58.621 58.200 -0.045 0.000 1.031 303 S CB 0.709 63.883 63.200 -0.043 0.000 0.892 303 S HN 1.199 nan 8.310 nan 0.000 0.529 304 S N 1.383 117.069 115.700 -0.023 0.000 4.110 304 S HA -0.324 4.148 4.470 0.003 0.000 0.573 304 S C 0.367 174.957 174.600 -0.017 0.000 1.936 304 S CA 1.790 59.980 58.200 -0.017 0.000 4.227 304 S CB -1.816 61.376 63.200 -0.015 0.000 0.327 304 S HN 1.675 nan 8.310 nan 0.000 0.532 305 D N 2.304 122.695 120.400 -0.015 0.000 2.538 305 D HA 0.691 5.332 4.640 0.003 0.000 0.234 305 D C 1.356 177.644 176.300 -0.020 0.000 1.191 305 D CA 0.587 54.578 54.000 -0.015 0.000 0.828 305 D CB -0.178 40.616 40.800 -0.010 0.000 0.981 305 D HN 0.834 nan 8.370 nan 0.000 0.490 306 A N 1.513 124.316 122.820 -0.029 0.000 1.865 306 A HA -0.108 4.214 4.320 0.003 0.000 0.217 306 A C -0.028 177.528 177.584 -0.047 0.000 1.191 306 A CA 1.198 53.210 52.037 -0.042 0.000 0.623 306 A CB -1.481 17.480 19.000 -0.064 0.000 0.826 306 A HN 0.314 nan 8.150 nan 0.000 0.444 307 P HA -0.140 nan 4.420 nan 0.000 0.218 307 P C 1.707 178.987 177.300 -0.033 0.000 1.149 307 P CA 1.268 64.341 63.100 -0.044 0.000 0.817 307 P CB -0.140 31.542 31.700 -0.029 0.000 0.785 308 R N 0.393 120.878 120.500 -0.024 0.000 2.062 308 R HA -0.043 4.299 4.340 0.003 0.000 0.231 308 R C 2.226 178.515 176.300 -0.020 0.000 1.136 308 R CA 1.295 57.384 56.100 -0.019 0.000 0.948 308 R CB -0.294 29.998 30.300 -0.013 0.000 0.845 308 R HN 0.044 nan 8.270 nan 0.000 0.430 309 R N 0.154 120.643 120.500 -0.019 0.000 2.159 309 R HA -0.098 4.244 4.340 0.003 0.000 0.237 309 R C 2.289 178.578 176.300 -0.018 0.000 1.131 309 R CA 1.468 57.560 56.100 -0.014 0.000 0.982 309 R CB -0.257 30.038 30.300 -0.008 0.000 0.868 309 R HN 0.350 nan 8.270 nan 0.000 0.453 310 I N 0.141 120.691 120.570 -0.032 0.000 2.233 310 I HA -0.203 3.969 4.170 0.003 0.000 0.243 310 I C 2.446 178.539 176.117 -0.041 0.000 1.093 310 I CA 1.006 62.279 61.300 -0.044 0.000 1.380 310 I CB -0.203 37.754 38.000 -0.071 0.000 1.067 310 I HN 0.088 nan 8.210 nan 0.000 0.413 311 E N 1.663 121.841 120.200 -0.037 0.000 2.058 311 E HA -0.262 4.090 4.350 0.003 0.000 0.194 311 E C 1.923 178.507 176.600 -0.027 0.000 0.997 311 E CA 1.736 58.116 56.400 -0.033 0.000 0.801 311 E CB -0.104 29.581 29.700 -0.025 0.000 0.746 311 E HN 0.428 nan 8.360 nan 0.000 0.450 312 E N 0.128 120.316 120.200 -0.021 0.000 2.204 312 E HA -0.062 4.290 4.350 0.003 0.000 0.194 312 E C 0.920 177.511 176.600 -0.016 0.000 0.989 312 E CA 0.735 57.125 56.400 -0.015 0.000 0.824 312 E CB -0.100 29.593 29.700 -0.011 0.000 0.756 312 E HN 0.286 nan 8.360 nan 0.000 0.477 313 S N -0.203 115.486 115.700 -0.019 0.000 2.686 313 S HA 0.418 4.890 4.470 0.003 0.000 0.270 313 S C 1.303 175.890 174.600 -0.021 0.000 1.194 313 S CA -0.269 57.922 58.200 -0.015 0.000 0.990 313 S CB 1.478 64.672 63.200 -0.008 0.000 1.029 313 S HN 0.078 nan 8.310 nan 0.000 0.560 314 A N 0.253 123.065 122.820 -0.014 0.000 2.015 314 A HA 0.173 4.495 4.320 0.003 0.000 0.219 314 A C 1.036 178.596 177.584 -0.041 0.000 1.163 314 A CA 0.491 52.518 52.037 -0.018 0.000 0.646 314 A CB -1.152 17.846 19.000 -0.004 0.000 0.806 314 A HN 0.780 nan 8.150 nan 0.000 0.448 315 I N 1.227 121.770 120.570 -0.044 0.000 2.826 315 I HA -0.095 4.077 4.170 0.003 0.000 0.295 315 I C 0.519 176.553 176.117 -0.138 0.000 1.213 315 I CA 0.033 61.285 61.300 -0.081 0.000 1.436 315 I CB 0.425 38.386 38.000 -0.064 0.000 1.348 315 I HN 0.294 nan 8.210 nan 0.000 0.570 316 D N 4.567 124.824 120.400 -0.239 0.000 2.262 316 D HA 0.021 4.663 4.640 0.003 0.000 0.212 316 D C 0.526 176.607 176.300 -0.365 0.000 0.964 316 D CA 0.939 54.759 54.000 -0.300 0.000 0.875 316 D CB 0.546 41.117 40.800 -0.381 0.000 0.996 316 D HN 0.634 nan 8.370 nan 0.000 0.497 317 E N 0.195 120.103 120.200 -0.487 0.000 2.343 317 E HA 0.374 4.726 4.350 0.003 0.000 0.278 317 E C -1.827 174.654 176.600 -0.199 0.000 0.910 317 E CA -0.501 55.684 56.400 -0.357 0.000 0.757 317 E CB 2.690 32.108 29.700 -0.470 0.000 1.218 317 E HN -0.315 nan 8.360 nan 0.000 0.435 318 V N 3.784 123.622 119.914 -0.126 0.000 2.407 318 V HA 0.376 4.498 4.120 0.003 0.000 0.291 318 V C -0.658 175.365 176.094 -0.120 0.000 1.018 318 V CA -0.758 61.468 62.300 -0.124 0.000 0.842 318 V CB 1.597 33.318 31.823 -0.171 0.000 0.996 318 V HN 0.495 nan 8.190 nan 0.000 0.426 319 V N 6.287 126.121 119.914 -0.134 0.000 2.334 319 V HA 0.606 4.728 4.120 0.003 0.000 0.281 319 V C -0.033 175.941 176.094 -0.200 0.000 1.016 319 V CA -0.506 61.666 62.300 -0.214 0.000 0.832 319 V CB 1.482 33.079 31.823 -0.378 0.000 0.999 319 V HN 0.731 nan 8.190 nan 0.000 0.439 320 V N 1.859 121.670 119.914 -0.173 0.000 3.046 320 V HA 0.886 5.008 4.120 0.003 0.000 0.316 320 V C 0.294 176.353 176.094 -0.059 0.000 1.104 320 V CA -0.348 61.860 62.300 -0.153 0.000 1.006 320 V CB 1.980 33.654 31.823 -0.247 0.000 1.058 320 V HN 0.804 nan 8.190 nan 0.000 0.440 321 T N -0.036 114.500 114.554 -0.029 0.000 2.814 321 T HA 0.334 4.686 4.350 0.003 0.000 0.284 321 T C 0.554 175.333 174.700 0.132 0.000 0.998 321 T CA 0.082 62.212 62.100 0.050 0.000 0.935 321 T CB 0.562 69.445 68.868 0.025 0.000 1.167 321 T HN 1.072 nan 8.240 nan 0.000 0.545 322 N N -0.767 118.012 118.700 0.132 0.000 2.320 322 N HA 0.045 4.787 4.740 0.003 0.000 0.237 322 N C 1.313 176.900 175.510 0.130 0.000 1.129 322 N CA 0.237 53.373 53.050 0.143 0.000 0.854 322 N CB -0.734 37.800 38.487 0.079 0.000 1.083 322 N HN 0.813 nan 8.380 nan 0.000 0.504 323 T N -1.462 113.177 114.554 0.142 0.000 2.778 323 T HA -0.045 4.306 4.350 0.003 0.000 0.269 323 T C 0.860 175.686 174.700 0.211 0.000 1.050 323 T CA 0.847 63.067 62.100 0.200 0.000 1.137 323 T CB -0.197 68.860 68.868 0.315 0.000 0.860 323 T HN 0.281 nan 8.240 nan 0.000 0.468 324 I N 2.053 122.730 120.570 0.178 0.000 2.418 324 I HA 0.390 4.562 4.170 0.003 0.000 0.287 324 I C -2.837 173.395 176.117 0.192 0.000 1.008 324 I CA -3.110 58.276 61.300 0.144 0.000 1.104 324 I CB 2.302 40.312 38.000 0.017 0.000 1.264 324 I HN -0.152 nan 8.210 nan 0.000 0.438 325 P HA 0.046 nan 4.420 nan 0.000 0.267 325 P C -0.554 176.787 177.300 0.068 0.000 1.205 325 P CA 0.265 63.378 63.100 0.023 0.000 0.765 325 P CB 0.200 31.908 31.700 0.015 0.000 0.828 326 H N 1.203 120.269 119.070 -0.006 0.000 2.716 326 H HA 0.300 4.858 4.556 0.003 0.000 0.230 326 H C 0.372 175.693 175.328 -0.012 0.000 1.401 326 H CA -0.416 55.621 56.048 -0.018 0.000 1.168 326 H CB -0.049 29.691 29.762 -0.035 0.000 1.935 326 H HN 0.163 nan 8.280 nan 0.000 0.538 327 E N 1.545 121.705 120.200 -0.067 0.000 2.048 327 E HA -0.138 4.214 4.350 0.003 0.000 0.202 327 E C 2.258 178.856 176.600 -0.002 0.000 1.021 327 E CA 1.854 58.221 56.400 -0.055 0.000 0.825 327 E CB -0.192 29.486 29.700 -0.038 0.000 0.756 327 E HN 0.402 nan 8.360 nan 0.000 0.454 328 V N 0.452 120.375 119.914 0.015 0.000 2.332 328 V HA -0.300 3.822 4.120 0.003 0.000 0.248 328 V C 2.241 178.352 176.094 0.028 0.000 1.055 328 V CA 2.221 64.531 62.300 0.018 0.000 1.038 328 V CB -0.780 31.053 31.823 0.016 0.000 0.651 328 V HN 0.219 nan 8.190 nan 0.000 0.450 329 Q N 0.045 119.875 119.800 0.051 0.000 2.167 329 Q HA -0.124 4.218 4.340 0.003 0.000 0.202 329 Q C 2.280 178.311 176.000 0.053 0.000 0.970 329 Q CA 1.280 57.110 55.803 0.044 0.000 0.855 329 Q CB -0.363 28.399 28.738 0.041 0.000 0.911 329 Q HN 0.584 nan 8.270 nan 0.000 0.438 330 K N -0.084 120.372 120.400 0.093 0.000 2.032 330 K HA -0.170 4.152 4.320 0.003 0.000 0.209 330 K C 1.765 178.384 176.600 0.032 0.000 1.048 330 K CA 1.057 57.388 56.287 0.073 0.000 0.927 330 K CB -0.169 32.370 32.500 0.065 0.000 0.712 330 K HN 0.110 nan 8.250 nan 0.000 0.441 331 L N 1.475 122.711 121.223 0.022 0.000 2.046 331 L HA -0.173 4.169 4.340 0.003 0.000 0.208 331 L C 2.032 178.906 176.870 0.007 0.000 1.077 331 L CA 1.686 56.533 54.840 0.011 0.000 0.747 331 L CB -0.706 41.358 42.059 0.008 0.000 0.896 331 L HN 0.168 nan 8.230 nan 0.000 0.432 332 Q N -2.516 117.288 119.800 0.007 0.000 2.541 332 Q HA -0.062 4.280 4.340 0.003 0.000 0.215 332 Q C 0.127 176.124 176.000 -0.005 0.000 0.977 332 Q CA 0.462 56.265 55.803 0.000 0.000 0.934 332 Q CB 0.062 28.799 28.738 -0.002 0.000 0.988 332 Q HN 0.427 nan 8.270 nan 0.000 0.521 333 C N -0.629 118.669 119.300 -0.003 0.000 3.149 333 C HA 0.247 4.709 4.460 0.003 0.000 0.383 333 C C -2.396 172.589 174.990 -0.008 0.000 1.018 333 C CA -1.380 57.630 59.018 -0.013 0.000 1.293 333 C CB 0.849 28.573 27.740 -0.026 0.000 1.640 333 C HN 0.201 nan 8.230 nan 0.000 0.546 334 P HA 0.007 nan 4.420 nan 0.000 0.237 334 P C 1.223 178.518 177.300 -0.008 0.000 1.178 334 P CA 1.005 64.105 63.100 0.000 0.000 0.766 334 P CB 0.045 31.746 31.700 0.001 0.000 0.876 335 K N -0.410 119.973 120.400 -0.028 0.000 2.283 335 K HA -0.015 4.307 4.320 0.003 0.000 0.202 335 K C 0.691 177.261 176.600 -0.051 0.000 1.048 335 K CA 0.493 56.748 56.287 -0.052 0.000 0.948 335 K CB -0.342 32.111 32.500 -0.077 0.000 0.742 335 K HN 0.238 nan 8.250 nan 0.000 0.458 336 I N 2.088 122.636 120.570 -0.037 0.000 2.396 336 I HA -0.003 4.169 4.170 0.003 0.000 0.289 336 I C -0.329 175.793 176.117 0.008 0.000 1.056 336 I CA -0.086 61.191 61.300 -0.039 0.000 1.365 336 I CB 0.724 38.700 38.000 -0.040 0.000 1.407 336 I HN -0.209 nan 8.210 nan 0.000 0.509 337 K N 4.659 125.055 120.400 -0.006 0.000 2.339 337 K HA 0.380 4.702 4.320 0.003 0.000 0.264 337 K C -0.519 176.091 176.600 0.017 0.000 0.986 337 K CA -0.411 55.894 56.287 0.030 0.000 0.866 337 K CB 1.509 34.042 32.500 0.054 0.000 1.103 337 K HN 0.428 nan 8.250 nan 0.000 0.441 338 T N 1.570 116.182 114.554 0.097 0.000 2.910 338 T HA 0.336 4.688 4.350 0.003 0.000 0.293 338 T C -0.346 174.405 174.700 0.085 0.000 1.015 338 T CA -0.559 61.618 62.100 0.129 0.000 1.094 338 T CB 0.914 69.891 68.868 0.181 0.000 0.968 338 T HN 0.112 nan 8.240 nan 0.000 0.521 339 V N 2.888 122.851 119.914 0.082 0.000 2.444 339 V HA 0.261 4.383 4.120 0.003 0.000 0.294 339 V C -0.076 176.117 176.094 0.165 0.000 1.022 339 V CA -0.967 61.406 62.300 0.123 0.000 0.850 339 V CB 1.803 33.691 31.823 0.108 0.000 0.992 339 V HN 0.875 nan 8.190 nan 0.000 0.426 340 D N 3.134 123.641 120.400 0.178 0.000 2.389 340 D HA 0.231 4.873 4.640 0.003 0.000 0.247 340 D C 0.249 176.716 176.300 0.278 0.000 1.128 340 D CA 0.326 54.434 54.000 0.180 0.000 0.884 340 D CB 1.408 42.293 40.800 0.142 0.000 1.194 340 D HN 0.394 nan 8.370 nan 0.000 0.441 341 I N 1.800 122.470 120.570 0.167 0.000 4.526 341 I HA -0.054 4.118 4.170 0.003 0.000 0.330 341 I C 1.938 178.053 176.117 -0.003 0.000 1.323 341 I CA 0.293 61.632 61.300 0.065 0.000 1.218 341 I CB 0.059 38.063 38.000 0.006 0.000 1.233 341 I HN 0.514 nan 8.210 nan 0.000 0.430 342 S N 0.467 116.192 115.700 0.043 0.000 2.421 342 S HA -0.369 4.103 4.470 0.003 0.000 0.239 342 S C 1.978 176.573 174.600 -0.009 0.000 1.054 342 S CA 2.024 60.233 58.200 0.015 0.000 1.035 342 S CB -0.749 62.469 63.200 0.031 0.000 0.840 342 S HN 0.464 nan 8.310 nan 0.000 0.475 343 M N 1.889 121.511 119.600 0.036 0.000 2.086 343 M HA 0.118 4.600 4.480 0.003 0.000 0.261 343 M C 1.912 178.150 176.300 -0.104 0.000 1.067 343 M CA 1.424 56.740 55.300 0.027 0.000 1.116 343 M CB -0.690 32.033 32.600 0.206 0.000 1.348 343 M HN 0.379 nan 8.290 nan 0.000 0.407 344 I N -0.808 119.616 120.570 -0.244 0.000 2.226 344 I HA -0.332 3.839 4.170 0.003 0.000 0.245 344 I C 2.189 178.172 176.117 -0.224 0.000 1.100 344 I CA 1.201 62.287 61.300 -0.356 0.000 1.374 344 I CB -0.583 37.152 38.000 -0.442 0.000 1.057 344 I HN 0.303 nan 8.210 nan 0.000 0.413 345 L N 0.368 121.502 121.223 -0.149 0.000 2.027 345 L HA -0.190 4.152 4.340 0.003 0.000 0.206 345 L C 2.851 179.645 176.870 -0.126 0.000 1.074 345 L CA 1.786 56.563 54.840 -0.105 0.000 0.745 345 L CB -0.594 41.433 42.059 -0.055 0.000 0.898 345 L HN 0.356 nan 8.230 nan 0.000 0.433 346 S N -1.274 114.356 115.700 -0.116 0.000 2.402 346 S HA -0.159 4.313 4.470 0.003 0.000 0.229 346 S C 1.805 176.317 174.600 -0.146 0.000 1.021 346 S CA 0.750 58.868 58.200 -0.135 0.000 0.974 346 S CB -0.289 62.852 63.200 -0.098 0.000 0.800 346 S HN 0.355 nan 8.310 nan 0.000 0.484 347 E N 1.759 121.878 120.200 -0.135 0.000 2.106 347 E HA 0.007 4.359 4.350 0.003 0.000 0.192 347 E C 2.387 178.903 176.600 -0.139 0.000 0.984 347 E CA 1.085 57.405 56.400 -0.134 0.000 0.806 347 E CB -0.475 29.134 29.700 -0.152 0.000 0.750 347 E HN 0.646 nan 8.360 nan 0.000 0.458 348 A N 1.002 123.731 122.820 -0.151 0.000 1.902 348 A HA -0.145 4.177 4.320 0.003 0.000 0.217 348 A C 2.261 179.777 177.584 -0.114 0.000 1.181 348 A CA 1.034 53.002 52.037 -0.115 0.000 0.623 348 A CB -0.558 18.387 19.000 -0.091 0.000 0.818 348 A HN 0.168 nan 8.150 nan 0.000 0.443 349 I N -1.182 119.268 120.570 -0.201 0.000 2.252 349 I HA -0.222 3.950 4.170 0.003 0.000 0.245 349 I C 2.762 178.709 176.117 -0.284 0.000 1.102 349 I CA 1.083 62.143 61.300 -0.400 0.000 1.385 349 I CB -0.271 37.331 38.000 -0.663 0.000 1.064 349 I HN 0.273 nan 8.210 nan 0.000 0.414 350 R N 0.390 120.777 120.500 -0.188 0.000 2.083 350 R HA -0.154 4.188 4.340 0.003 0.000 0.237 350 R C 2.504 178.789 176.300 -0.025 0.000 1.137 350 R CA 1.311 57.357 56.100 -0.089 0.000 0.951 350 R CB -0.154 30.100 30.300 -0.076 0.000 0.851 350 R HN 0.274 nan 8.270 nan 0.000 0.434 351 R N 0.421 120.896 120.500 -0.042 0.000 2.073 351 R HA -0.074 4.268 4.340 0.003 0.000 0.234 351 R C 2.270 178.569 176.300 -0.002 0.000 1.134 351 R CA 1.187 57.273 56.100 -0.023 0.000 0.952 351 R CB -0.668 29.611 30.300 -0.035 0.000 0.850 351 R HN 0.331 nan 8.270 nan 0.000 0.433 352 I N -0.032 120.546 120.570 0.012 0.000 2.394 352 I HA -0.235 3.937 4.170 0.003 0.000 0.251 352 I C 2.653 178.845 176.117 0.126 0.000 1.136 352 I CA 0.979 62.300 61.300 0.034 0.000 1.425 352 I CB -0.420 37.601 38.000 0.035 0.000 1.079 352 I HN 0.280 nan 8.210 nan 0.000 0.425 353 H N 1.279 120.408 119.070 0.098 0.000 2.357 353 H HA -0.103 4.455 4.556 0.002 0.000 0.301 353 H C 1.418 176.768 175.328 0.036 0.000 1.082 353 H CA 1.607 57.730 56.048 0.124 0.000 1.342 353 H CB 0.253 30.087 29.762 0.119 0.000 1.389 353 H HN 0.269 nan 8.280 nan 0.000 0.511 354 N N -0.443 118.243 118.700 -0.023 0.000 2.461 354 N HA 0.034 4.776 4.740 0.003 0.000 0.188 354 N C 0.973 176.437 175.510 -0.076 0.000 1.134 354 N CA 0.763 53.764 53.050 -0.082 0.000 0.878 354 N CB 0.281 38.757 38.487 -0.020 0.000 0.972 354 N HN 0.545 nan 8.380 nan 0.000 0.456 355 G N 0.393 109.156 108.800 -0.063 0.000 2.160 355 G HA2 -0.320 3.642 3.960 0.003 0.000 0.251 355 G HA3 -0.320 3.642 3.960 0.003 0.000 0.251 355 G C -0.202 174.677 174.900 -0.034 0.000 1.008 355 G CA 0.202 45.270 45.100 -0.053 0.000 0.724 355 G HN 0.421 nan 8.290 nan 0.000 0.514 356 E N 0.190 120.375 120.200 -0.025 0.000 2.369 356 E HA 0.513 4.865 4.350 0.003 0.000 0.255 356 E C 0.868 177.461 176.600 -0.013 0.000 1.172 356 E CA 0.052 56.443 56.400 -0.014 0.000 0.932 356 E CB 0.668 30.363 29.700 -0.008 0.000 1.040 356 E HN 0.174 nan 8.360 nan 0.000 0.454 357 S N 0.119 115.817 115.700 -0.003 0.000 2.589 357 S HA 0.036 4.508 4.470 0.003 0.000 0.265 357 S C 0.830 175.423 174.600 -0.013 0.000 1.342 357 S CA -0.326 57.871 58.200 -0.005 0.000 1.005 357 S CB 0.436 63.641 63.200 0.008 0.000 0.909 357 S HN 0.463 nan 8.310 nan 0.000 0.555 358 M N 2.438 122.022 119.600 -0.027 0.000 2.516 358 M HA 0.119 4.601 4.480 0.003 0.000 0.259 358 M C 2.618 178.878 176.300 -0.067 0.000 1.146 358 M CA 1.108 56.384 55.300 -0.041 0.000 1.122 358 M CB -2.015 30.564 32.600 -0.035 0.000 1.341 358 M HN 0.914 nan 8.290 nan 0.000 0.478 359 S N 0.680 116.321 115.700 -0.099 0.000 2.511 359 S HA -0.290 4.182 4.470 0.003 0.000 0.282 359 S C 1.822 176.156 174.600 -0.444 0.000 1.179 359 S CA 2.399 60.442 58.200 -0.260 0.000 1.125 359 S CB -1.051 62.010 63.200 -0.232 0.000 1.035 359 S HN 0.440 nan 8.310 nan 0.000 0.452 360 Y N -0.426 119.881 120.300 0.013 0.000 2.314 360 Y HA 0.238 4.791 4.550 0.004 0.000 0.294 360 Y C 2.170 178.131 175.900 0.101 0.000 1.119 360 Y CA 0.910 59.034 58.100 0.039 0.000 1.179 360 Y CB 0.186 38.666 38.460 0.033 0.000 1.025 360 Y HN 0.442 nan 8.280 nan 0.000 0.541 361 L N -1.558 119.757 121.223 0.153 0.000 2.616 361 L HA 0.125 4.467 4.340 0.003 0.000 0.229 361 L C 0.309 177.072 176.870 -0.179 0.000 1.110 361 L CA 0.969 55.763 54.840 -0.076 0.000 0.884 361 L CB -0.462 41.443 42.059 -0.256 0.000 1.115 361 L HN 0.126 nan 8.230 nan 0.000 0.481 362 F N 0.366 120.384 119.950 0.113 0.000 2.727 362 F HA 0.212 4.741 4.527 0.003 0.000 0.302 362 F C 2.661 178.528 175.800 0.112 0.000 1.097 362 F CA 0.700 58.768 58.000 0.114 0.000 1.330 362 F CB -0.352 38.713 39.000 0.109 0.000 1.084 362 F HN 0.124 nan 8.300 nan 0.000 0.578 363 R N 0.490 121.135 120.500 0.243 0.000 2.096 363 R HA -0.163 4.179 4.340 0.003 0.000 0.240 363 R C 1.617 177.974 176.300 0.095 0.000 1.139 363 R CA 2.268 58.445 56.100 0.128 0.000 0.952 363 R CB -1.381 28.934 30.300 0.025 0.000 0.854 363 R HN 0.290 nan 8.270 nan 0.000 0.436 364 N N -0.360 118.391 118.700 0.085 0.000 2.205 364 N HA 0.191 4.932 4.740 0.003 0.000 0.201 364 N C 0.249 175.810 175.510 0.084 0.000 1.128 364 N CA 0.465 53.552 53.050 0.062 0.000 0.867 364 N CB 0.381 38.887 38.487 0.031 0.000 0.996 364 N HN 0.733 nan 8.380 nan 0.000 0.503 365 I N -2.272 118.380 120.570 0.137 0.000 2.676 365 I HA 0.824 4.996 4.170 0.003 0.000 0.309 365 I C 0.370 176.662 176.117 0.292 0.000 0.990 365 I CA -0.776 60.644 61.300 0.200 0.000 1.168 365 I CB 1.900 40.015 38.000 0.193 0.000 1.343 365 I HN -0.197 nan 8.210 nan 0.000 0.482 366 G N 2.811 111.737 108.800 0.210 0.000 2.619 366 G HA2 0.353 4.315 3.960 0.003 0.000 0.305 366 G HA3 0.353 4.315 3.960 0.003 0.000 0.305 366 G C -0.442 174.093 174.900 -0.607 0.000 1.330 366 G CA -0.753 44.297 45.100 -0.084 0.000 0.789 366 G HN 0.624 nan 8.290 nan 0.000 0.487 367 L N 0.135 120.928 121.223 -0.718 0.000 2.201 367 L HA 0.190 4.532 4.340 0.003 0.000 0.212 367 L C 1.016 177.698 176.870 -0.314 0.000 1.105 367 L CA 1.364 55.765 54.840 -0.732 0.000 0.775 367 L CB -0.757 41.043 42.059 -0.432 0.000 0.913 367 L HN 0.577 nan 8.230 nan 0.000 0.440 368 D N 0.000 120.295 120.400 -0.174 0.000 6.856 368 D HA 0.000 4.642 4.640 0.003 0.000 0.175 368 D CA 0.000 53.911 54.000 -0.148 0.000 0.868 368 D CB 0.000 40.763 40.800 -0.061 0.000 0.688 368 D HN 0.000 nan 8.370 nan 0.000 0.683