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 1nld_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLT LSVTIGQPAS IScKSSSDGK TYLNWLLQRP GQSPKRLIYL DATA SEQUENCE VSKLDSGVPD RFTGSGSGTD FTLKISRVEA EDLGVYYcWQ GTHFPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.275 176.300 -0.041 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.817 40.800 0.028 0.000 0.688 2 V N 1.273 121.151 119.914 -0.060 0.000 2.333 2 V HA 0.382 4.504 4.120 0.002 0.000 0.274 2 V C -0.226 175.843 176.094 -0.041 0.000 1.028 2 V CA -0.600 61.630 62.300 -0.116 0.000 0.851 2 V CB 1.301 33.001 31.823 -0.204 0.000 1.000 2 V HN 0.347 nan 8.190 nan 0.000 0.456 3 V N 6.820 126.718 119.914 -0.025 0.000 2.389 3 V HA 0.335 4.456 4.120 0.002 0.000 0.264 3 V C 0.303 176.407 176.094 0.017 0.000 1.049 3 V CA -0.336 61.970 62.300 0.010 0.000 0.932 3 V CB 1.010 32.842 31.823 0.016 0.000 1.011 3 V HN 0.687 nan 8.190 nan 0.000 0.475 4 M N 4.121 123.741 119.600 0.034 0.000 2.113 4 M HA 0.390 4.871 4.480 0.002 0.000 0.352 4 M C -0.005 176.336 176.300 0.068 0.000 1.170 4 M CA 0.032 55.356 55.300 0.040 0.000 1.053 4 M CB 0.957 33.576 32.600 0.032 0.000 1.601 4 M HN 0.499 nan 8.290 nan 0.000 0.459 5 T N 3.900 118.498 114.554 0.073 0.000 2.815 5 T HA 0.396 4.748 4.350 0.002 0.000 0.289 5 T C -0.136 174.630 174.700 0.109 0.000 1.000 5 T CA -0.555 61.596 62.100 0.085 0.000 0.958 5 T CB 1.153 70.062 68.868 0.070 0.000 0.944 5 T HN 0.489 nan 8.240 nan 0.000 0.442 6 Q N 1.949 121.824 119.800 0.125 0.000 2.303 6 Q HA 0.307 4.648 4.340 0.002 0.000 0.257 6 Q C 0.784 176.858 176.000 0.123 0.000 0.941 6 Q CA -0.444 55.457 55.803 0.162 0.000 0.931 6 Q CB 1.395 30.248 28.738 0.192 0.000 1.215 6 Q HN 0.656 nan 8.270 nan 0.000 0.437 7 T N 1.423 116.048 114.554 0.118 0.000 2.706 7 T HA 0.023 4.375 4.350 0.002 0.000 0.255 7 T C -1.628 173.110 174.700 0.065 0.000 1.048 7 T CA 0.274 62.422 62.100 0.081 0.000 1.153 7 T CB -0.900 68.009 68.868 0.069 0.000 0.865 7 T HN 0.545 nan 8.240 nan 0.000 0.414 8 P HA 0.173 nan 4.420 nan 0.000 0.264 8 P C 0.392 177.718 177.300 0.043 0.000 1.229 8 P CA 0.031 63.153 63.100 0.037 0.000 0.780 8 P CB 0.847 32.556 31.700 0.015 0.000 0.808 9 L N 3.977 125.222 121.223 0.037 0.000 2.068 9 L HA 0.060 4.402 4.340 0.002 0.000 0.204 9 L C 0.859 177.747 176.870 0.030 0.000 1.076 9 L CA 2.094 56.956 54.840 0.036 0.000 0.753 9 L CB -0.271 41.807 42.059 0.032 0.000 0.910 9 L HN 0.310 nan 8.230 nan 0.000 0.439 10 T N -0.556 114.013 114.554 0.026 0.000 2.916 10 T HA 0.590 4.942 4.350 0.002 0.000 0.292 10 T C -1.380 173.333 174.700 0.022 0.000 1.055 10 T CA -0.364 61.752 62.100 0.028 0.000 1.009 10 T CB 2.312 71.197 68.868 0.027 0.000 1.118 10 T HN 0.035 nan 8.240 nan 0.000 0.497 11 L N 1.575 122.813 121.223 0.025 0.000 2.753 11 L HA 0.526 4.867 4.340 0.002 0.000 0.259 11 L C -0.850 176.036 176.870 0.027 0.000 0.958 11 L CA -0.266 54.581 54.840 0.012 0.000 0.955 11 L CB 1.574 43.622 42.059 -0.019 0.000 1.317 11 L HN 0.657 nan 8.230 nan 0.000 0.436 12 S N 2.826 118.548 115.700 0.037 0.000 2.541 12 S HA 0.835 5.306 4.470 0.002 0.000 0.283 12 S C -1.039 173.579 174.600 0.029 0.000 1.196 12 S CA -0.323 57.912 58.200 0.058 0.000 1.062 12 S CB 1.617 64.867 63.200 0.084 0.000 1.009 12 S HN 0.580 nan 8.310 nan 0.000 0.502 13 V N 4.468 124.397 119.914 0.024 0.000 2.950 13 V HA 0.440 4.561 4.120 0.002 0.000 0.295 13 V C -0.419 175.668 176.094 -0.012 0.000 1.297 13 V CA -0.531 61.766 62.300 -0.004 0.000 0.962 13 V CB 2.006 33.813 31.823 -0.026 0.000 1.081 13 V HN 0.929 nan 8.190 nan 0.000 0.432 14 T N 7.180 121.720 114.554 -0.023 0.000 2.940 14 T HA 0.384 4.735 4.350 0.002 0.000 0.309 14 T C 0.441 175.116 174.700 -0.041 0.000 1.056 14 T CA 0.183 62.261 62.100 -0.037 0.000 1.137 14 T CB 0.209 69.055 68.868 -0.036 0.000 0.976 14 T HN 0.564 nan 8.240 nan 0.000 0.547 15 I N 2.626 123.169 120.570 -0.045 0.000 2.741 15 I HA 0.194 4.366 4.170 0.002 0.000 0.288 15 I C 1.580 177.670 176.117 -0.044 0.000 1.192 15 I CA 0.872 62.147 61.300 -0.042 0.000 1.426 15 I CB 0.034 38.009 38.000 -0.041 0.000 1.367 15 I HN 1.032 nan 8.210 nan 0.000 0.563 16 G N 4.349 113.119 108.800 -0.050 0.000 2.213 16 G HA2 -0.242 3.719 3.960 0.002 0.000 0.226 16 G HA3 -0.242 3.719 3.960 0.002 0.000 0.226 16 G C 0.218 175.083 174.900 -0.058 0.000 0.992 16 G CA -0.267 44.802 45.100 -0.052 0.000 0.632 16 G HN 0.613 nan 8.290 nan 0.000 0.511 17 Q N 1.283 121.049 119.800 -0.057 0.000 2.243 17 Q HA 0.511 4.853 4.340 0.002 0.000 0.252 17 Q C -2.451 173.504 176.000 -0.075 0.000 0.909 17 Q CA -2.009 53.760 55.803 -0.057 0.000 0.922 17 Q CB 1.547 30.258 28.738 -0.046 0.000 1.215 17 Q HN 0.185 nan 8.270 nan 0.000 0.427 18 P HA 0.054 nan 4.420 nan 0.000 0.267 18 P C -1.726 175.513 177.300 -0.101 0.000 1.200 18 P CA 0.200 63.241 63.100 -0.097 0.000 0.772 18 P CB 0.751 32.403 31.700 -0.081 0.000 0.855 19 A N 1.673 124.414 122.820 -0.132 0.000 2.429 19 A HA 0.591 4.913 4.320 0.002 0.000 0.289 19 A C -0.710 176.770 177.584 -0.174 0.000 1.043 19 A CA -0.317 51.634 52.037 -0.143 0.000 0.722 19 A CB 0.936 19.840 19.000 -0.161 0.000 1.243 19 A HN 0.336 nan 8.150 nan 0.000 0.415 20 S N 1.521 117.134 115.700 -0.144 0.000 2.537 20 S HA 0.815 5.286 4.470 0.002 0.000 0.301 20 S C -0.456 174.054 174.600 -0.150 0.000 1.092 20 S CA -0.423 57.686 58.200 -0.152 0.000 1.048 20 S CB 1.185 64.329 63.200 -0.093 0.000 1.053 20 S HN 0.583 nan 8.310 nan 0.000 0.501 21 I N 1.452 121.908 120.570 -0.190 0.000 2.582 21 I HA 0.419 4.590 4.170 0.002 0.000 0.292 21 I C -0.363 175.777 176.117 0.038 0.000 1.066 21 I CA -0.425 60.811 61.300 -0.107 0.000 1.053 21 I CB 2.276 40.155 38.000 -0.202 0.000 1.241 21 I HN 0.506 nan 8.210 nan 0.000 0.421 22 S N 4.400 120.213 115.700 0.187 0.000 2.501 22 S HA 0.554 5.025 4.470 0.002 0.000 0.301 22 S C -1.139 173.708 174.600 0.413 0.000 1.096 22 S CA -0.412 57.969 58.200 0.302 0.000 1.063 22 S CB 1.373 64.675 63.200 0.169 0.000 1.042 22 S HN 0.727 nan 8.310 nan 0.000 0.494 23 c N 5.980 124.863 118.600 0.471 0.000 2.396 23 c HA 0.695 5.266 4.570 0.002 0.000 0.321 23 c C -1.176 173.068 174.090 0.256 0.000 1.233 23 c CA -0.643 55.851 56.329 0.274 0.000 1.440 23 c CB 0.037 42.530 42.510 -0.027 0.000 2.110 23 c HN 0.890 nan 8.230 nan 0.000 0.473 24 K N 4.341 124.845 120.400 0.172 0.000 2.426 24 K HA 0.502 4.823 4.320 0.002 0.000 0.254 24 K C -0.424 176.243 176.600 0.112 0.000 0.936 24 K CA -0.103 56.276 56.287 0.153 0.000 0.801 24 K CB 2.203 34.763 32.500 0.100 0.000 1.139 24 K HN 0.821 nan 8.250 nan 0.000 0.424 25 S N -0.217 115.558 115.700 0.125 0.000 2.608 25 S HA 0.158 4.630 4.470 0.002 0.000 0.291 25 S C 0.999 175.617 174.600 0.030 0.000 1.146 25 S CA -0.658 57.579 58.200 0.061 0.000 1.043 25 S CB 1.568 64.807 63.200 0.065 0.000 1.037 25 S HN 0.593 nan 8.310 nan 0.000 0.520 26 S N 0.271 115.964 115.700 -0.012 0.000 2.603 26 S HA 0.083 4.554 4.470 0.002 0.000 0.220 26 S C 1.090 175.663 174.600 -0.045 0.000 0.967 26 S CA 0.472 58.660 58.200 -0.020 0.000 0.920 26 S CB -0.651 62.535 63.200 -0.024 0.000 0.773 26 S HN 1.175 nan 8.310 nan 0.000 0.529 27 S N 0.604 116.285 115.700 -0.032 0.000 2.597 27 S HA 0.004 4.476 4.470 0.002 0.000 0.275 27 S C 1.175 175.767 174.600 -0.015 0.000 1.040 27 S CA 0.300 58.489 58.200 -0.019 0.000 1.187 27 S CB -0.682 62.512 63.200 -0.009 0.000 0.988 27 S HN 0.501 nan 8.310 nan 0.000 0.490 28 D N 2.474 122.872 120.400 -0.004 0.000 2.392 28 D HA 0.129 4.770 4.640 0.002 0.000 0.228 28 D C 1.535 177.820 176.300 -0.026 0.000 1.003 28 D CA 1.393 55.396 54.000 0.004 0.000 0.917 28 D CB -0.556 40.273 40.800 0.048 0.000 0.890 28 D HN 0.964 nan 8.370 nan 0.000 0.532 29 G N 0.371 109.136 108.800 -0.057 0.000 2.234 29 G HA2 -0.257 3.705 3.960 0.002 0.000 0.235 29 G HA3 -0.257 3.705 3.960 0.002 0.000 0.235 29 G C 0.299 175.118 174.900 -0.135 0.000 0.997 29 G CA 0.168 45.224 45.100 -0.074 0.000 0.623 29 G HN 0.456 nan 8.290 nan 0.000 0.514 30 K N 0.622 120.881 120.400 -0.235 0.000 2.087 30 K HA 0.611 4.932 4.320 0.002 0.000 0.255 30 K C -0.510 175.718 176.600 -0.621 0.000 0.988 30 K CA -0.141 55.890 56.287 -0.427 0.000 0.915 30 K CB 1.139 33.295 32.500 -0.574 0.000 1.043 30 K HN 0.068 nan 8.250 nan 0.000 0.457 31 T N 2.170 116.400 114.554 -0.541 0.000 2.786 31 T HA 0.300 4.651 4.350 0.002 0.000 0.283 31 T C -1.182 173.211 174.700 -0.511 0.000 0.992 31 T CA -0.555 61.304 62.100 -0.401 0.000 0.954 31 T CB 0.152 68.977 68.868 -0.073 0.000 0.934 31 T HN 0.246 nan 8.240 nan 0.000 0.440 32 Y N 3.994 124.182 120.300 -0.187 0.000 2.595 32 Y HA 0.570 5.122 4.550 0.002 0.000 0.336 32 Y C 0.003 175.657 175.900 -0.410 0.000 0.996 32 Y CA -1.325 56.608 58.100 -0.279 0.000 1.260 32 Y CB 0.535 38.806 38.460 -0.316 0.000 1.108 32 Y HN 0.277 nan 8.280 nan 0.000 0.509 33 L N 5.248 126.286 121.223 -0.307 0.000 2.516 33 L HA 0.549 4.891 4.340 0.002 0.000 0.267 33 L C -1.883 174.807 176.870 -0.298 0.000 0.957 33 L CA -0.353 54.191 54.840 -0.492 0.000 0.860 33 L CB 1.750 43.239 42.059 -0.950 0.000 1.265 33 L HN 0.622 nan 8.230 nan 0.000 0.403 34 N N 3.996 122.548 118.700 -0.247 0.000 2.238 34 N HA 0.398 5.140 4.740 0.002 0.000 0.302 34 N C -1.623 173.961 175.510 0.122 0.000 1.072 34 N CA -0.309 52.773 53.050 0.054 0.000 0.792 34 N CB 1.730 40.342 38.487 0.209 0.000 1.425 34 N HN 0.482 nan 8.380 nan 0.000 0.478 35 W N 1.573 123.008 121.300 0.225 0.000 2.391 35 W HA 0.531 5.192 4.660 0.002 0.000 0.311 35 W C 0.140 176.781 176.519 0.204 0.000 1.087 35 W CA -0.469 57.015 57.345 0.231 0.000 1.209 35 W CB 0.871 30.454 29.460 0.206 0.000 1.273 35 W HN 0.230 nan 8.180 nan 0.000 0.482 36 L N 3.278 124.759 121.223 0.429 0.000 2.335 36 L HA 0.716 5.058 4.340 0.002 0.000 0.268 36 L C -0.854 176.107 176.870 0.152 0.000 1.016 36 L CA -1.375 53.609 54.840 0.240 0.000 0.805 36 L CB 1.149 43.305 42.059 0.163 0.000 1.311 36 L HN 0.237 nan 8.230 nan 0.000 0.456 37 L N 1.021 122.230 121.223 -0.023 0.000 2.505 37 L HA 0.413 4.754 4.340 0.002 0.000 0.266 37 L C -1.264 175.521 176.870 -0.142 0.000 0.954 37 L CA -0.016 54.656 54.840 -0.279 0.000 0.852 37 L CB 1.855 43.626 42.059 -0.480 0.000 1.282 37 L HN 0.600 nan 8.230 nan 0.000 0.403 38 Q N 4.718 124.452 119.800 -0.111 0.000 2.558 38 Q HA 0.468 4.809 4.340 0.002 0.000 0.252 38 Q C -0.753 175.218 176.000 -0.049 0.000 1.015 38 Q CA -0.597 55.190 55.803 -0.026 0.000 0.720 38 Q CB 0.915 29.719 28.738 0.110 0.000 1.215 38 Q HN 0.708 nan 8.270 nan 0.000 0.500 39 R N 2.709 123.171 120.500 -0.064 0.000 2.694 39 R HA 0.207 4.548 4.340 0.002 0.000 0.268 39 R C -2.085 174.202 176.300 -0.021 0.000 1.061 39 R CA -1.263 54.811 56.100 -0.042 0.000 1.133 39 R CB 0.102 30.379 30.300 -0.039 0.000 1.020 39 R HN 0.450 nan 8.270 nan 0.000 0.475 40 P HA -0.121 nan 4.420 nan 0.000 0.264 40 P C 0.567 177.860 177.300 -0.012 0.000 1.183 40 P CA 0.936 64.032 63.100 -0.006 0.000 0.763 40 P CB 0.835 32.530 31.700 -0.009 0.000 0.807 41 G N 2.861 111.657 108.800 -0.007 0.000 3.909 41 G HA2 -0.280 3.682 3.960 0.002 0.000 0.218 41 G HA3 -0.280 3.682 3.960 0.002 0.000 0.218 41 G C 0.355 175.244 174.900 -0.018 0.000 1.404 41 G CA 0.522 45.615 45.100 -0.012 0.000 0.905 41 G HN 0.834 nan 8.290 nan 0.000 0.589 42 Q N 1.281 121.067 119.800 -0.022 0.000 2.722 42 Q HA 0.651 4.993 4.340 0.002 0.000 0.214 42 Q C 0.345 176.325 176.000 -0.034 0.000 1.109 42 Q CA 0.514 56.300 55.803 -0.028 0.000 1.066 42 Q CB 0.401 29.121 28.738 -0.029 0.000 1.290 42 Q HN 0.404 nan 8.270 nan 0.000 0.620 43 S N 0.947 116.623 115.700 -0.041 0.000 2.669 43 S HA 0.415 4.886 4.470 0.002 0.000 0.270 43 S C -2.243 172.322 174.600 -0.058 0.000 1.225 43 S CA -1.122 57.045 58.200 -0.055 0.000 0.991 43 S CB 0.861 64.027 63.200 -0.058 0.000 0.987 43 S HN 0.533 nan 8.310 nan 0.000 0.552 44 P HA 0.224 nan 4.420 nan 0.000 0.269 44 P C -0.691 176.574 177.300 -0.058 0.000 1.215 44 P CA -0.184 62.873 63.100 -0.071 0.000 0.780 44 P CB 0.438 32.057 31.700 -0.134 0.000 0.898 45 K N 2.512 122.885 120.400 -0.044 0.000 2.443 45 K HA 0.327 4.648 4.320 0.002 0.000 0.252 45 K C -0.789 175.809 176.600 -0.003 0.000 0.933 45 K CA -0.858 55.410 56.287 -0.032 0.000 0.792 45 K CB 1.924 34.393 32.500 -0.052 0.000 1.185 45 K HN 0.374 nan 8.250 nan 0.000 0.425 46 R N 4.629 125.151 120.500 0.037 0.000 2.308 46 R HA 0.269 4.610 4.340 0.002 0.000 0.305 46 R C 0.512 176.859 176.300 0.078 0.000 1.053 46 R CA -0.023 56.143 56.100 0.109 0.000 0.957 46 R CB 0.540 30.946 30.300 0.175 0.000 1.022 46 R HN 0.627 nan 8.270 nan 0.000 0.461 47 L N 4.315 125.590 121.223 0.087 0.000 2.362 47 L HA 0.316 4.657 4.340 0.002 0.000 0.204 47 L C 0.526 177.470 176.870 0.123 0.000 1.060 47 L CA 0.396 55.226 54.840 -0.016 0.000 0.827 47 L CB 0.238 42.151 42.059 -0.243 0.000 1.027 47 L HN 0.536 nan 8.230 nan 0.000 0.474 48 I N -1.006 119.716 120.570 0.252 0.000 2.785 48 I HA 0.331 4.503 4.170 0.002 0.000 0.302 48 I C -1.320 175.031 176.117 0.391 0.000 1.069 48 I CA -0.996 60.484 61.300 0.300 0.000 1.045 48 I CB 2.494 40.671 38.000 0.295 0.000 1.236 48 I HN -0.063 nan 8.210 nan 0.000 0.429 49 Y N 2.367 122.752 120.300 0.141 0.000 2.588 49 Y HA 0.678 5.230 4.550 0.002 0.000 0.343 49 Y C -0.213 175.725 175.900 0.063 0.000 1.065 49 Y CA -1.819 56.333 58.100 0.086 0.000 1.038 49 Y CB 0.972 39.471 38.460 0.065 0.000 1.297 49 Y HN 0.457 nan 8.280 nan 0.000 0.467 50 L N 2.732 123.983 121.223 0.046 0.000 3.634 50 L HA -0.332 4.009 4.340 0.002 0.000 0.423 50 L C 1.240 178.067 176.870 -0.073 0.000 1.253 50 L CA 0.869 55.679 54.840 -0.049 0.000 0.885 50 L CB -1.738 40.280 42.059 -0.069 0.000 1.789 50 L HN 1.555 nan 8.230 nan 0.000 0.904 51 V N -4.326 115.579 119.914 -0.015 0.000 0.509 51 V HA -0.478 3.643 4.120 0.002 0.000 0.078 51 V C 1.353 177.542 176.094 0.158 0.000 2.683 51 V CA 2.876 65.248 62.300 0.119 0.000 3.741 51 V CB -1.514 30.448 31.823 0.231 0.000 1.112 51 V HN 1.215 nan 8.190 nan 0.000 1.111 52 S N -1.771 113.942 115.700 0.022 0.000 2.684 52 S HA 0.391 4.863 4.470 0.002 0.000 0.268 52 S C 0.462 175.003 174.600 -0.098 0.000 1.075 52 S CA 0.168 58.372 58.200 0.006 0.000 1.184 52 S CB 0.156 63.363 63.200 0.013 0.000 1.129 52 S HN 0.849 nan 8.310 nan 0.000 0.630 53 K N 1.200 121.415 120.400 -0.309 0.000 2.270 53 K HA 0.449 4.770 4.320 0.002 0.000 0.276 53 K C -1.231 175.139 176.600 -0.384 0.000 1.023 53 K CA -0.396 55.582 56.287 -0.514 0.000 0.955 53 K CB 0.699 32.541 32.500 -1.096 0.000 0.975 53 K HN 0.105 nan 8.250 nan 0.000 0.471 54 L N 2.730 123.911 121.223 -0.070 0.000 2.309 54 L HA 0.189 4.530 4.340 0.002 0.000 0.282 54 L C -0.113 176.964 176.870 0.344 0.000 1.036 54 L CA -0.098 54.825 54.840 0.138 0.000 0.806 54 L CB 1.372 43.500 42.059 0.116 0.000 1.220 54 L HN 0.547 nan 8.230 nan 0.000 0.429 55 D N 0.172 120.771 120.400 0.332 0.000 2.358 55 D HA 0.252 4.894 4.640 0.002 0.000 0.244 55 D C -0.179 176.201 176.300 0.134 0.000 1.163 55 D CA 0.138 54.279 54.000 0.235 0.000 0.945 55 D CB 0.778 41.655 40.800 0.128 0.000 1.152 55 D HN 0.568 nan 8.370 nan 0.000 0.451 56 S N -0.233 115.517 115.700 0.083 0.000 2.560 56 S HA 0.396 4.868 4.470 0.002 0.000 0.284 56 S C 1.410 176.039 174.600 0.049 0.000 1.327 56 S CA -0.120 58.117 58.200 0.061 0.000 1.055 56 S CB 0.989 64.212 63.200 0.038 0.000 0.868 56 S HN 0.832 nan 8.310 nan 0.000 0.506 57 G N 1.104 109.935 108.800 0.051 0.000 2.328 57 G HA2 -0.292 3.669 3.960 0.002 0.000 0.256 57 G HA3 -0.292 3.669 3.960 0.002 0.000 0.256 57 G C 0.204 175.137 174.900 0.056 0.000 1.014 57 G CA 0.038 45.165 45.100 0.046 0.000 0.620 57 G HN 1.190 nan 8.290 nan 0.000 0.530 58 V N 4.926 124.873 119.914 0.055 0.000 2.434 58 V HA 0.268 4.389 4.120 0.002 0.000 0.281 58 V C -0.823 175.348 176.094 0.128 0.000 1.005 58 V CA -0.493 61.835 62.300 0.047 0.000 1.089 58 V CB 0.670 32.500 31.823 0.011 0.000 0.978 58 V HN 0.388 nan 8.190 nan 0.000 0.474 59 P HA -0.021 nan 4.420 nan 0.000 0.264 59 P C 0.259 177.743 177.300 0.308 0.000 1.183 59 P CA -0.013 63.234 63.100 0.246 0.000 0.763 59 P CB 0.510 32.385 31.700 0.292 0.000 0.807 60 D N 3.256 123.759 120.400 0.173 0.000 2.355 60 D HA -0.111 4.530 4.640 0.002 0.000 0.253 60 D C 1.024 177.372 176.300 0.080 0.000 1.187 60 D CA 0.067 54.150 54.000 0.138 0.000 0.900 60 D CB -0.264 40.584 40.800 0.080 0.000 0.915 60 D HN 0.526 nan 8.370 nan 0.000 0.516 61 R N -0.624 119.895 120.500 0.032 0.000 2.310 61 R HA 0.138 4.480 4.340 0.002 0.000 0.202 61 R C -0.180 175.912 176.300 -0.347 0.000 0.933 61 R CA -0.214 55.764 56.100 -0.203 0.000 1.054 61 R CB -0.304 29.798 30.300 -0.330 0.000 0.985 61 R HN -0.035 nan 8.270 nan 0.000 0.489 62 F N 1.359 121.308 119.950 -0.002 0.000 2.408 62 F HA 0.363 4.891 4.527 0.002 0.000 0.344 62 F C 0.138 175.922 175.800 -0.027 0.000 1.112 62 F CA -0.570 57.417 58.000 -0.020 0.000 1.096 62 F CB 2.072 41.080 39.000 0.014 0.000 1.129 62 F HN -0.211 nan 8.300 nan 0.000 0.486 63 T N 1.977 116.584 114.554 0.089 0.000 2.812 63 T HA 0.607 4.959 4.350 0.002 0.000 0.282 63 T C 0.024 174.742 174.700 0.029 0.000 0.990 63 T CA -0.878 61.248 62.100 0.043 0.000 0.960 63 T CB 1.479 70.345 68.868 -0.004 0.000 0.948 63 T HN 0.831 nan 8.240 nan 0.000 0.438 64 G N 1.652 110.494 108.800 0.070 0.000 2.379 64 G HA2 0.659 4.621 3.960 0.002 0.000 0.327 64 G HA3 0.659 4.621 3.960 0.002 0.000 0.327 64 G C -0.536 174.449 174.900 0.141 0.000 1.145 64 G CA -0.610 44.566 45.100 0.128 0.000 0.905 64 G HN 0.906 nan 8.290 nan 0.000 0.466 65 S N 0.143 115.967 115.700 0.206 0.000 2.615 65 S HA 0.954 5.426 4.470 0.002 0.000 0.269 65 S C -0.199 174.543 174.600 0.236 0.000 1.161 65 S CA -0.036 58.263 58.200 0.164 0.000 0.817 65 S CB 1.747 64.992 63.200 0.076 0.000 1.131 65 S HN 2.495 nan 8.310 nan 0.000 0.467 66 G N 0.023 108.877 108.800 0.090 0.000 2.351 66 G HA2 0.502 4.463 3.960 0.002 0.000 0.353 66 G HA3 0.502 4.463 3.960 0.002 0.000 0.353 66 G C -0.938 173.760 174.900 -0.337 0.000 1.358 66 G CA -0.053 44.936 45.100 -0.185 0.000 0.995 66 G HN 2.318 nan 8.290 nan 0.000 0.611 67 S N -1.236 113.963 115.700 -0.835 0.000 2.579 67 S HA 0.821 5.293 4.470 0.002 0.000 0.290 67 S C 0.856 175.166 174.600 -0.484 0.000 1.123 67 S CA 0.681 58.618 58.200 -0.438 0.000 0.894 67 S CB 1.246 64.339 63.200 -0.178 0.000 1.095 67 S HN 3.003 nan 8.310 nan 0.000 0.450 68 G N 2.704 111.448 108.800 -0.092 0.000 3.274 68 G HA2 -0.388 3.573 3.960 0.002 0.000 0.313 68 G HA3 -0.388 3.573 3.960 0.002 0.000 0.313 68 G C 0.961 175.934 174.900 0.121 0.000 1.295 68 G CA 1.574 46.686 45.100 0.021 0.000 1.004 68 G HN 2.185 nan 8.290 nan 0.000 0.614 69 T N -2.112 112.416 114.554 -0.043 0.000 2.971 69 T HA 0.430 4.782 4.350 0.002 0.000 0.252 69 T C 0.417 175.102 174.700 -0.026 0.000 1.022 69 T CA 1.234 63.385 62.100 0.085 0.000 0.980 69 T CB 0.708 69.604 68.868 0.046 0.000 1.044 69 T HN 0.670 nan 8.240 nan 0.000 0.501 70 D N 0.574 120.757 120.400 -0.362 0.000 2.427 70 D HA 0.501 5.143 4.640 0.002 0.000 0.226 70 D C -1.272 174.664 176.300 -0.607 0.000 1.076 70 D CA -0.668 53.155 54.000 -0.296 0.000 0.849 70 D CB 0.347 41.044 40.800 -0.171 0.000 1.052 70 D HN 0.160 nan 8.370 nan 0.000 0.515 71 F N 1.535 121.557 119.950 0.120 0.000 2.561 71 F HA 0.599 5.127 4.527 0.002 0.000 0.321 71 F C 0.433 176.425 175.800 0.321 0.000 1.065 71 F CA -0.796 57.327 58.000 0.206 0.000 0.934 71 F CB 2.667 41.789 39.000 0.203 0.000 1.215 71 F HN 0.028 nan 8.300 nan 0.000 0.471 72 T N 2.911 117.748 114.554 0.471 0.000 2.952 72 T HA 0.529 4.881 4.350 0.002 0.000 0.305 72 T C -1.622 173.122 174.700 0.073 0.000 1.064 72 T CA -0.463 61.805 62.100 0.280 0.000 1.008 72 T CB 1.762 70.693 68.868 0.106 0.000 1.078 72 T HN 0.439 nan 8.240 nan 0.000 0.459 73 L N 3.363 124.369 121.223 -0.361 0.000 2.334 73 L HA 0.919 5.260 4.340 0.002 0.000 0.275 73 L C -0.741 175.916 176.870 -0.354 0.000 1.036 73 L CA -0.453 53.965 54.840 -0.705 0.000 0.807 73 L CB 1.261 42.389 42.059 -1.552 0.000 1.231 73 L HN 0.620 nan 8.230 nan 0.000 0.438 74 K N 4.323 124.582 120.400 -0.235 0.000 2.588 74 K HA 0.563 4.885 4.320 0.002 0.000 0.250 74 K C -2.038 174.451 176.600 -0.185 0.000 0.972 74 K CA -0.265 55.916 56.287 -0.177 0.000 0.821 74 K CB 0.880 33.310 32.500 -0.117 0.000 1.249 74 K HN 0.557 nan 8.250 nan 0.000 0.442 75 I N 4.655 125.072 120.570 -0.255 0.000 2.321 75 I HA 0.177 4.348 4.170 0.002 0.000 0.291 75 I C 1.138 177.089 176.117 -0.277 0.000 0.998 75 I CA -0.548 60.507 61.300 -0.408 0.000 1.227 75 I CB 1.850 39.581 38.000 -0.448 0.000 1.368 75 I HN 0.917 nan 8.210 nan 0.000 0.466 76 S N 6.169 121.714 115.700 -0.257 0.000 2.351 76 S HA -0.162 4.309 4.470 0.002 0.000 0.220 76 S C 0.817 175.327 174.600 -0.149 0.000 1.035 76 S CA 0.813 58.913 58.200 -0.166 0.000 1.031 76 S CB -0.313 62.806 63.200 -0.135 0.000 0.928 76 S HN 0.777 nan 8.310 nan 0.000 0.433 77 R N 1.220 121.620 120.500 -0.167 0.000 2.483 77 R HA 0.657 4.998 4.340 0.002 0.000 0.303 77 R C -0.807 175.407 176.300 -0.144 0.000 0.987 77 R CA -0.947 55.077 56.100 -0.127 0.000 0.881 77 R CB 1.487 31.732 30.300 -0.092 0.000 1.177 77 R HN 0.179 nan 8.270 nan 0.000 0.451 78 V N 0.218 120.060 119.914 -0.120 0.000 2.572 78 V HA 0.343 4.465 4.120 0.002 0.000 0.291 78 V C -0.177 175.884 176.094 -0.055 0.000 1.039 78 V CA -0.178 62.064 62.300 -0.097 0.000 1.055 78 V CB 1.028 32.810 31.823 -0.068 0.000 0.969 78 V HN 0.817 nan 8.190 nan 0.000 0.482 79 E N 3.406 123.589 120.200 -0.029 0.000 2.259 79 E HA 0.773 5.124 4.350 0.002 0.000 0.257 79 E C 1.088 177.697 176.600 0.015 0.000 0.998 79 E CA -0.074 56.322 56.400 -0.007 0.000 0.866 79 E CB 1.671 31.373 29.700 0.003 0.000 1.220 79 E HN 0.859 nan 8.360 nan 0.000 0.415 80 A N 1.062 123.887 122.820 0.008 0.000 2.024 80 A HA -0.219 4.103 4.320 0.002 0.000 0.220 80 A C 1.401 179.001 177.584 0.028 0.000 1.164 80 A CA 2.028 54.071 52.037 0.010 0.000 0.643 80 A CB -0.718 18.280 19.000 -0.004 0.000 0.806 80 A HN 0.651 nan 8.150 nan 0.000 0.451 81 E N -0.767 119.459 120.200 0.043 0.000 2.476 81 E HA -0.008 4.344 4.350 0.002 0.000 0.191 81 E C -0.042 176.620 176.600 0.104 0.000 1.064 81 E CA 0.404 56.839 56.400 0.058 0.000 0.866 81 E CB -0.048 29.685 29.700 0.054 0.000 0.952 81 E HN 0.385 nan 8.360 nan 0.000 0.492 82 D N 1.627 122.110 120.400 0.138 0.000 2.355 82 D HA -0.003 4.638 4.640 0.002 0.000 0.218 82 D C 0.845 177.294 176.300 0.248 0.000 1.004 82 D CA 0.098 54.246 54.000 0.248 0.000 0.880 82 D CB 0.028 40.981 40.800 0.254 0.000 0.911 82 D HN 0.266 nan 8.370 nan 0.000 0.528 83 L N -0.067 121.243 121.223 0.145 0.000 2.506 83 L HA 0.501 4.843 4.340 0.002 0.000 0.281 83 L C 0.682 177.606 176.870 0.089 0.000 1.228 83 L CA 0.132 55.048 54.840 0.127 0.000 0.850 83 L CB -0.878 41.220 42.059 0.064 0.000 1.110 83 L HN 0.170 nan 8.230 nan 0.000 0.496 84 G N 1.350 110.213 108.800 0.104 0.000 2.346 84 G HA2 0.272 4.233 3.960 0.002 0.000 0.294 84 G HA3 0.272 4.233 3.960 0.002 0.000 0.294 84 G C -1.386 173.553 174.900 0.066 0.000 1.294 84 G CA -0.287 44.829 45.100 0.026 0.000 0.962 84 G HN 1.147 nan 8.290 nan 0.000 0.508 85 V N 0.102 119.998 119.914 -0.031 0.000 2.483 85 V HA 0.786 4.907 4.120 0.002 0.000 0.295 85 V C -0.987 175.014 176.094 -0.154 0.000 1.035 85 V CA -0.929 61.342 62.300 -0.049 0.000 0.896 85 V CB 1.030 32.737 31.823 -0.194 0.000 0.986 85 V HN 0.746 nan 8.190 nan 0.000 0.447 86 Y N 6.110 126.327 120.300 -0.138 0.000 2.342 86 Y HA 0.664 5.215 4.550 0.002 0.000 0.334 86 Y C -0.399 175.479 175.900 -0.037 0.000 1.067 86 Y CA -0.563 57.555 58.100 0.029 0.000 1.128 86 Y CB 1.398 39.956 38.460 0.163 0.000 1.200 86 Y HN 0.610 nan 8.280 nan 0.000 0.464 87 Y N 0.860 121.383 120.300 0.371 0.000 2.598 87 Y HA 0.654 5.206 4.550 0.002 0.000 0.340 87 Y C -0.271 175.771 175.900 0.236 0.000 1.038 87 Y CA -1.405 56.867 58.100 0.286 0.000 1.100 87 Y CB 1.809 40.398 38.460 0.215 0.000 1.281 87 Y HN 0.701 nan 8.280 nan 0.000 0.488 88 c N 0.698 119.431 118.600 0.221 0.000 2.482 88 c HA 0.830 5.402 4.570 0.002 0.000 0.317 88 c C -1.302 172.740 174.090 -0.079 0.000 1.197 88 c CA -0.905 55.292 56.329 -0.219 0.000 1.432 88 c CB 0.310 42.328 42.510 -0.821 0.000 2.062 88 c HN 0.904 nan 8.230 nan 0.000 0.471 89 W N 3.245 124.253 121.300 -0.487 0.000 2.882 89 W HA 0.763 5.425 4.660 0.003 0.000 0.345 89 W C -1.280 174.940 176.519 -0.499 0.000 1.125 89 W CA -1.457 55.485 57.345 -0.671 0.000 1.167 89 W CB 0.857 29.529 29.460 -1.313 0.000 1.431 89 W HN 0.892 nan 8.180 nan 0.000 0.543 90 Q N 1.058 120.655 119.800 -0.337 0.000 2.333 90 Q HA 0.673 5.015 4.340 0.002 0.000 0.267 90 Q C -0.231 175.513 176.000 -0.426 0.000 1.012 90 Q CA -0.686 54.898 55.803 -0.365 0.000 0.824 90 Q CB 2.049 30.670 28.738 -0.196 0.000 1.290 90 Q HN 0.784 nan 8.270 nan 0.000 0.449 91 G N 1.213 109.733 108.800 -0.467 0.000 4.222 91 G HA2 0.238 4.199 3.960 0.002 0.000 0.301 91 G HA3 0.238 4.199 3.960 0.002 0.000 0.301 91 G C -0.027 174.603 174.900 -0.450 0.000 1.171 91 G CA -0.144 44.615 45.100 -0.568 0.000 0.937 91 G HN 0.642 nan 8.290 nan 0.000 0.557 92 T N -0.330 114.094 114.554 -0.216 0.000 3.046 92 T HA 0.177 4.529 4.350 0.002 0.000 0.242 92 T C 0.661 175.091 174.700 -0.451 0.000 1.018 92 T CA 0.406 62.380 62.100 -0.209 0.000 1.131 92 T CB 0.093 68.875 68.868 -0.143 0.000 0.904 92 T HN 0.365 nan 8.240 nan 0.000 0.459 93 H N -0.616 118.347 119.070 -0.179 0.000 2.525 93 H HA 0.291 4.849 4.556 0.002 0.000 0.340 93 H C 0.335 175.548 175.328 -0.191 0.000 1.168 93 H CA -0.744 55.235 56.048 -0.114 0.000 1.247 93 H CB 1.303 31.042 29.762 -0.037 0.000 1.568 93 H HN 0.003 nan 8.280 nan 0.000 0.536 94 F N 1.733 121.724 119.950 0.069 0.000 2.186 94 F HA -0.003 4.525 4.527 0.002 0.000 0.299 94 F C -0.590 175.234 175.800 0.040 0.000 1.090 94 F CA 0.326 58.342 58.000 0.027 0.000 1.307 94 F CB -1.050 37.955 39.000 0.009 0.000 1.019 94 F HN 0.471 nan 8.300 nan 0.000 0.489 95 P HA -0.110 nan 4.420 nan 0.000 0.242 95 P C -0.398 176.994 177.300 0.154 0.000 1.198 95 P CA 0.474 63.685 63.100 0.185 0.000 0.756 95 P CB -0.133 31.647 31.700 0.133 0.000 0.911 96 R N -0.560 119.985 120.500 0.075 0.000 3.034 96 R HA -0.142 4.200 4.340 0.002 0.000 0.237 96 R C 0.245 176.592 176.300 0.080 0.000 0.861 96 R CA 1.108 57.216 56.100 0.013 0.000 0.588 96 R CB -2.856 27.489 30.300 0.075 0.000 1.035 96 R HN 0.333 nan 8.270 nan 0.000 0.488 97 T N -2.191 112.389 114.554 0.044 0.000 2.724 97 T HA 0.377 4.729 4.350 0.002 0.000 0.324 97 T C 0.498 175.178 174.700 -0.033 0.000 1.071 97 T CA -0.119 62.033 62.100 0.087 0.000 1.061 97 T CB 0.679 69.584 68.868 0.062 0.000 0.990 97 T HN 0.209 nan 8.240 nan 0.000 0.543 98 F N -0.665 119.333 119.950 0.081 0.000 2.577 98 F HA 0.619 5.148 4.527 0.003 0.000 0.318 98 F C 0.998 176.852 175.800 0.088 0.000 1.065 98 F CA -0.774 57.269 58.000 0.072 0.000 0.929 98 F CB 1.904 40.881 39.000 -0.039 0.000 1.237 98 F HN 0.973 nan 8.300 nan 0.000 0.468 99 G N 0.159 109.139 108.800 0.299 0.000 2.572 99 G HA2 0.386 4.348 3.960 0.002 0.000 0.261 99 G HA3 0.386 4.348 3.960 0.002 0.000 0.261 99 G C 0.913 176.015 174.900 0.336 0.000 1.197 99 G CA -0.165 45.075 45.100 0.234 0.000 0.870 99 G HN 0.938 nan 8.290 nan 0.000 0.548 100 G N -1.153 107.787 108.800 0.234 0.000 2.534 100 G HA2 0.463 4.425 3.960 0.002 0.000 0.217 100 G HA3 0.463 4.425 3.960 0.002 0.000 0.217 100 G C 0.934 175.943 174.900 0.181 0.000 1.128 100 G CA 0.970 46.202 45.100 0.219 0.000 0.784 100 G HN 1.949 nan 8.290 nan 0.000 0.542 101 G N -2.304 106.541 108.800 0.074 0.000 2.576 101 G HA2 0.280 4.242 3.960 0.002 0.000 0.686 101 G HA3 0.280 4.242 3.960 0.002 0.000 0.686 101 G C -0.753 174.117 174.900 -0.051 0.000 1.242 101 G CA -0.348 44.612 45.100 -0.233 0.000 0.819 101 G HN 0.597 nan 8.290 nan 0.000 0.655 102 T N 1.218 115.749 114.554 -0.038 0.000 3.078 102 T HA 0.443 4.795 4.350 0.002 0.000 0.328 102 T C 0.176 174.916 174.700 0.067 0.000 0.987 102 T CA -0.543 61.585 62.100 0.046 0.000 1.049 102 T CB 1.184 70.105 68.868 0.088 0.000 1.011 102 T HN 0.843 nan 8.240 nan 0.000 0.463 103 K N 3.827 124.254 120.400 0.045 0.000 2.368 103 K HA 0.415 4.737 4.320 0.002 0.000 0.282 103 K C -0.654 176.000 176.600 0.089 0.000 1.035 103 K CA -0.445 55.885 56.287 0.072 0.000 0.973 103 K CB 0.441 32.974 32.500 0.054 0.000 0.957 103 K HN 0.452 nan 8.250 nan 0.000 0.474 104 L N 4.283 125.589 121.223 0.138 0.000 2.294 104 L HA 0.302 4.643 4.340 0.002 0.000 0.283 104 L C -0.914 176.030 176.870 0.124 0.000 1.015 104 L CA -0.124 54.784 54.840 0.114 0.000 0.831 104 L CB 1.104 43.260 42.059 0.162 0.000 1.217 104 L HN 0.793 nan 8.230 nan 0.000 0.420 105 E N 5.781 126.048 120.200 0.112 0.000 2.129 105 E HA 0.320 4.671 4.350 0.002 0.000 0.268 105 E C -0.848 175.839 176.600 0.144 0.000 0.900 105 E CA -0.723 55.770 56.400 0.155 0.000 0.755 105 E CB 1.142 30.950 29.700 0.181 0.000 1.117 105 E HN 0.597 nan 8.360 nan 0.000 0.410 106 I N 4.849 125.503 120.570 0.140 0.000 2.436 106 I HA 0.052 4.224 4.170 0.002 0.000 0.289 106 I C 0.491 176.652 176.117 0.073 0.000 1.083 106 I CA 0.128 61.477 61.300 0.082 0.000 1.372 106 I CB 0.482 38.508 38.000 0.042 0.000 1.408 106 I HN 0.300 nan 8.210 nan 0.000 0.516 107 K N 7.817 128.227 120.400 0.016 0.000 2.312 107 K HA 0.353 4.675 4.320 0.002 0.000 0.287 107 K C -0.316 176.129 176.600 -0.258 0.000 1.062 107 K CA -0.338 55.906 56.287 -0.073 0.000 0.934 107 K CB 0.800 33.299 32.500 -0.002 0.000 1.027 107 K HN 0.604 nan 8.250 nan 0.000 0.478 108 R N 1.006 121.125 120.500 -0.634 0.000 2.855 108 R HA 0.662 5.003 4.340 0.002 0.000 0.266 108 R C -0.832 175.155 176.300 -0.523 0.000 1.034 108 R CA -1.125 54.675 56.100 -0.500 0.000 0.944 108 R CB 0.794 30.824 30.300 -0.451 0.000 1.219 108 R HN 0.443 nan 8.270 nan 0.000 0.474 109 A N 0.838 123.522 122.820 -0.227 0.000 2.409 109 A HA 0.160 4.482 4.320 0.002 0.000 0.246 109 A C -0.660 176.956 177.584 0.053 0.000 1.099 109 A CA -0.131 51.867 52.037 -0.065 0.000 0.789 109 A CB -0.351 18.645 19.000 -0.007 0.000 1.053 109 A HN 0.764 nan 8.150 nan 0.000 0.503 110 D N -0.246 120.277 120.400 0.205 0.000 2.357 110 D HA 0.498 5.139 4.640 0.002 0.000 0.242 110 D C -0.046 176.432 176.300 0.296 0.000 1.153 110 D CA 1.136 55.353 54.000 0.361 0.000 0.918 110 D CB 0.702 41.661 40.800 0.265 0.000 1.181 110 D HN 0.792 nan 8.370 nan 0.000 0.435 111 A N 0.377 123.424 122.820 0.379 0.000 2.517 111 A HA 0.689 5.011 4.320 0.002 0.000 0.297 111 A C -0.912 176.810 177.584 0.231 0.000 1.050 111 A CA -0.801 51.391 52.037 0.259 0.000 0.694 111 A CB 1.375 20.511 19.000 0.226 0.000 1.277 111 A HN 0.634 nan 8.150 nan 0.000 0.400 112 A N 3.209 126.111 122.820 0.136 0.000 2.322 112 A HA 0.821 5.143 4.320 0.002 0.000 0.269 112 A C -2.328 175.250 177.584 -0.010 0.000 1.094 112 A CA -1.552 50.499 52.037 0.023 0.000 0.807 112 A CB -0.135 18.896 19.000 0.052 0.000 1.047 112 A HN 0.603 nan 8.150 nan 0.000 0.487 113 P HA 0.183 nan 4.420 nan 0.000 0.272 113 P C -0.558 176.739 177.300 -0.005 0.000 1.223 113 P CA 0.111 63.194 63.100 -0.028 0.000 0.784 113 P CB 0.628 32.176 31.700 -0.253 0.000 0.923 114 T N 1.400 115.978 114.554 0.040 0.000 3.145 114 T HA 0.200 4.552 4.350 0.002 0.000 0.362 114 T C 0.164 174.881 174.700 0.028 0.000 1.340 114 T CA -0.408 61.709 62.100 0.028 0.000 1.069 114 T CB 0.015 68.908 68.868 0.042 0.000 1.129 114 T HN 0.237 nan 8.240 nan 0.000 0.585 115 V N 3.496 123.401 119.914 -0.014 0.000 2.637 115 V HA 0.523 4.645 4.120 0.002 0.000 0.296 115 V C -0.223 175.844 176.094 -0.044 0.000 1.046 115 V CA 0.373 62.653 62.300 -0.033 0.000 1.066 115 V CB 1.005 32.772 31.823 -0.093 0.000 0.968 115 V HN 0.833 nan 8.190 nan 0.000 0.483 116 S N 6.508 122.177 115.700 -0.051 0.000 2.547 116 S HA 0.646 5.118 4.470 0.002 0.000 0.281 116 S C -0.815 173.562 174.600 -0.373 0.000 1.118 116 S CA -0.405 57.675 58.200 -0.200 0.000 0.947 116 S CB 1.693 64.833 63.200 -0.099 0.000 1.053 116 S HN 0.775 nan 8.310 nan 0.000 0.482 117 I N 2.440 122.692 120.570 -0.529 0.000 2.441 117 I HA 0.706 4.878 4.170 0.002 0.000 0.295 117 I C -1.903 173.757 176.117 -0.762 0.000 0.994 117 I CA -0.701 60.355 61.300 -0.406 0.000 1.144 117 I CB 0.727 38.685 38.000 -0.069 0.000 1.314 117 I HN 0.515 nan 8.210 nan 0.000 0.445 118 F N 7.319 127.210 119.950 -0.097 0.000 2.539 118 F HA 0.604 5.132 4.527 0.002 0.000 0.318 118 F C -2.382 173.243 175.800 -0.291 0.000 1.135 118 F CA -2.054 55.816 58.000 -0.217 0.000 0.915 118 F CB 1.515 40.396 39.000 -0.198 0.000 1.176 118 F HN 0.285 nan 8.300 nan 0.000 0.440 119 P HA 0.343 nan 4.420 nan 0.000 0.279 119 P C -2.669 174.496 177.300 -0.226 0.000 1.252 119 P CA -1.728 61.126 63.100 -0.410 0.000 0.811 119 P CB 0.347 31.636 31.700 -0.685 0.000 1.035 120 P HA 0.040 nan 4.420 nan 0.000 0.266 120 P C -0.192 176.977 177.300 -0.220 0.000 1.215 120 P CA 0.212 63.107 63.100 -0.342 0.000 0.763 120 P CB -0.033 31.279 31.700 -0.647 0.000 0.806 121 S N 1.667 117.272 115.700 -0.159 0.000 2.549 121 S HA 0.053 4.525 4.470 0.002 0.000 0.279 121 S C 1.483 176.028 174.600 -0.091 0.000 1.321 121 S CA 0.016 58.153 58.200 -0.106 0.000 1.054 121 S CB 0.418 63.561 63.200 -0.095 0.000 0.899 121 S HN 0.464 nan 8.310 nan 0.000 0.497 122 S N 2.503 118.171 115.700 -0.054 0.000 2.389 122 S HA -0.309 4.163 4.470 0.002 0.000 0.231 122 S C 1.789 176.366 174.600 -0.038 0.000 1.052 122 S CA 1.509 59.690 58.200 -0.032 0.000 1.053 122 S CB -0.960 62.234 63.200 -0.010 0.000 0.886 122 S HN 0.931 nan 8.310 nan 0.000 0.456 123 E N 1.964 122.139 120.200 -0.042 0.000 2.097 123 E HA -0.323 4.028 4.350 0.002 0.000 0.196 123 E C 2.248 178.819 176.600 -0.049 0.000 1.000 123 E CA 1.623 58.000 56.400 -0.039 0.000 0.804 123 E CB -0.701 28.975 29.700 -0.039 0.000 0.740 123 E HN 0.824 nan 8.360 nan 0.000 0.454 124 Q N 0.874 120.632 119.800 -0.069 0.000 2.119 124 Q HA -0.078 4.263 4.340 0.002 0.000 0.201 124 Q C 2.538 178.492 176.000 -0.077 0.000 0.972 124 Q CA 0.775 56.530 55.803 -0.080 0.000 0.847 124 Q CB -0.082 28.589 28.738 -0.112 0.000 0.903 124 Q HN 0.326 nan 8.270 nan 0.000 0.433 125 L N 0.400 121.575 121.223 -0.081 0.000 2.127 125 L HA -0.184 4.157 4.340 0.002 0.000 0.211 125 L C 2.108 178.964 176.870 -0.023 0.000 1.089 125 L CA 1.535 56.340 54.840 -0.057 0.000 0.757 125 L CB -0.377 41.661 42.059 -0.036 0.000 0.899 125 L HN 0.323 nan 8.230 nan 0.000 0.434 126 T N -1.016 113.525 114.554 -0.022 0.000 3.025 126 T HA -0.077 4.275 4.350 0.002 0.000 0.270 126 T C 1.202 175.894 174.700 -0.013 0.000 1.126 126 T CA 0.801 62.894 62.100 -0.012 0.000 1.105 126 T CB -0.254 68.606 68.868 -0.013 0.000 0.884 126 T HN 0.533 nan 8.240 nan 0.000 0.522 127 S N 0.365 116.051 115.700 -0.022 0.000 2.566 127 S HA 0.532 5.004 4.470 0.002 0.000 0.277 127 S C 1.873 176.464 174.600 -0.015 0.000 1.150 127 S CA -0.143 58.045 58.200 -0.021 0.000 1.032 127 S CB 0.673 63.855 63.200 -0.030 0.000 1.157 127 S HN 0.151 nan 8.310 nan 0.000 0.507 128 G N -0.924 107.867 108.800 -0.015 0.000 2.650 128 G HA2 0.462 4.423 3.960 0.002 0.000 0.214 128 G HA3 0.462 4.423 3.960 0.002 0.000 0.214 128 G C 0.521 175.416 174.900 -0.009 0.000 1.136 128 G CA 0.280 45.376 45.100 -0.007 0.000 0.789 128 G HN 1.028 nan 8.290 nan 0.000 0.536 129 G N -1.483 107.301 108.800 -0.027 0.000 3.222 129 G HA2 0.736 4.697 3.960 0.002 0.000 0.263 129 G HA3 0.736 4.697 3.960 0.002 0.000 0.263 129 G C -1.506 173.343 174.900 -0.084 0.000 1.312 129 G CA -0.149 44.927 45.100 -0.040 0.000 0.934 129 G HN 0.868 nan 8.290 nan 0.000 0.577 130 A N -0.817 121.926 122.820 -0.129 0.000 2.513 130 A HA 0.718 5.039 4.320 0.002 0.000 0.296 130 A C -0.804 176.622 177.584 -0.263 0.000 1.052 130 A CA -0.353 51.526 52.037 -0.264 0.000 0.714 130 A CB 1.408 20.144 19.000 -0.441 0.000 1.279 130 A HN 0.978 nan 8.150 nan 0.000 0.397 131 S N 0.795 116.330 115.700 -0.276 0.000 2.478 131 S HA 0.588 5.059 4.470 0.002 0.000 0.312 131 S C -0.430 174.007 174.600 -0.272 0.000 1.094 131 S CA -0.490 57.561 58.200 -0.248 0.000 1.081 131 S CB 1.484 64.576 63.200 -0.179 0.000 1.007 131 S HN 0.768 nan 8.310 nan 0.000 0.475 132 V N 4.090 123.817 119.914 -0.312 0.000 2.370 132 V HA 0.454 4.575 4.120 0.002 0.000 0.279 132 V C -0.131 175.866 176.094 -0.163 0.000 1.029 132 V CA -0.599 61.569 62.300 -0.221 0.000 0.870 132 V CB 1.262 32.938 31.823 -0.245 0.000 0.984 132 V HN 0.649 nan 8.190 nan 0.000 0.451 133 V N 4.046 123.965 119.914 0.008 0.000 2.581 133 V HA 0.466 4.587 4.120 0.002 0.000 0.303 133 V C -0.166 176.003 176.094 0.125 0.000 1.041 133 V CA -0.472 61.836 62.300 0.013 0.000 0.907 133 V CB 1.864 33.562 31.823 -0.208 0.000 0.994 133 V HN 1.001 nan 8.190 nan 0.000 0.442 134 c N 5.875 124.558 118.600 0.139 0.000 2.396 134 c HA 0.707 5.279 4.570 0.002 0.000 0.321 134 c C -0.968 173.116 174.090 -0.010 0.000 1.233 134 c CA -0.620 55.731 56.329 0.037 0.000 1.440 134 c CB 0.225 42.723 42.510 -0.020 0.000 2.110 134 c HN 0.681 nan 8.230 nan 0.000 0.473 135 F N 7.007 127.017 119.950 0.100 0.000 2.332 135 F HA 0.478 5.007 4.527 0.002 0.000 0.368 135 F C 0.135 175.940 175.800 0.008 0.000 1.110 135 F CA -1.096 56.955 58.000 0.085 0.000 1.087 135 F CB 1.232 40.340 39.000 0.180 0.000 1.235 135 F HN 0.298 nan 8.300 nan 0.000 0.470 136 L N 5.580 126.908 121.223 0.175 0.000 2.475 136 L HA 0.285 4.626 4.340 0.002 0.000 0.253 136 L C -0.012 176.970 176.870 0.187 0.000 1.137 136 L CA -0.117 54.750 54.840 0.046 0.000 1.058 136 L CB -0.585 41.385 42.059 -0.149 0.000 1.382 136 L HN 0.574 nan 8.230 nan 0.000 0.416 137 N N 0.652 119.460 118.700 0.180 0.000 2.404 137 N HA 0.337 5.079 4.740 0.002 0.000 0.297 137 N C -0.213 175.402 175.510 0.175 0.000 1.163 137 N CA -0.646 52.516 53.050 0.188 0.000 0.864 137 N CB 1.568 40.080 38.487 0.041 0.000 1.247 137 N HN 0.205 nan 8.380 nan 0.000 0.510 138 N N -1.718 117.036 118.700 0.090 0.000 2.952 138 N HA -0.173 4.569 4.740 0.002 0.000 0.245 138 N C -1.213 174.361 175.510 0.108 0.000 1.029 138 N CA 0.744 53.823 53.050 0.048 0.000 0.870 138 N CB -1.743 36.774 38.487 0.050 0.000 1.121 138 N HN 0.598 nan 8.380 nan 0.000 0.559 139 F N -1.514 118.436 119.950 0.000 0.000 2.389 139 F HA 0.537 5.065 4.527 0.002 0.000 0.337 139 F C 1.570 177.463 175.800 0.154 0.000 1.112 139 F CA -1.045 56.916 58.000 -0.065 0.000 1.192 139 F CB 0.420 39.160 39.000 -0.432 0.000 1.185 139 F HN -0.016 nan 8.300 nan 0.000 0.552 140 Y N 2.588 123.046 120.300 0.264 0.000 2.144 140 Y HA 0.321 4.872 4.550 0.003 0.000 0.279 140 Y C -1.885 174.179 175.900 0.273 0.000 1.099 140 Y CA -0.269 57.973 58.100 0.237 0.000 1.087 140 Y CB -1.435 37.147 38.460 0.203 0.000 1.007 140 Y HN 0.375 nan 8.280 nan 0.000 0.482 141 P HA -0.023 nan 4.420 nan 0.000 0.258 141 P C 0.278 177.545 177.300 -0.054 0.000 1.187 141 P CA 0.708 63.538 63.100 -0.450 0.000 0.767 141 P CB 0.443 32.038 31.700 -0.175 0.000 0.770 142 K N 3.319 123.406 120.400 -0.521 0.000 2.127 142 K HA -0.223 4.098 4.320 0.002 0.000 0.208 142 K C 0.480 177.293 176.600 0.356 0.000 1.047 142 K CA 1.278 57.347 56.287 -0.362 0.000 0.927 142 K CB -0.262 31.712 32.500 -0.875 0.000 0.716 142 K HN 0.443 nan 8.250 nan 0.000 0.450 143 D N 0.573 121.057 120.400 0.140 0.000 2.417 143 D HA 0.172 4.813 4.640 0.002 0.000 0.250 143 D C -0.582 175.884 176.300 0.277 0.000 1.166 143 D CA 0.406 54.513 54.000 0.178 0.000 0.881 143 D CB 0.374 41.181 40.800 0.012 0.000 1.164 143 D HN 0.252 nan 8.370 nan 0.000 0.467 144 I N 2.328 123.073 120.570 0.291 0.000 3.149 144 I HA 0.376 4.547 4.170 0.002 0.000 0.310 144 I C -1.871 174.332 176.117 0.142 0.000 1.343 144 I CA -0.967 60.399 61.300 0.111 0.000 0.955 144 I CB 1.889 39.702 38.000 -0.311 0.000 1.309 144 I HN 0.639 nan 8.210 nan 0.000 0.478 145 N N 3.401 122.118 118.700 0.028 0.000 2.455 145 N HA 0.504 5.245 4.740 0.002 0.000 0.285 145 N C -2.107 173.376 175.510 -0.044 0.000 1.080 145 N CA -0.668 52.412 53.050 0.050 0.000 0.932 145 N CB 2.195 40.721 38.487 0.065 0.000 1.610 145 N HN 0.351 nan 8.380 nan 0.000 0.493 146 V N 2.268 122.148 119.914 -0.058 0.000 2.435 146 V HA 0.614 4.735 4.120 0.002 0.000 0.290 146 V C -0.937 175.092 176.094 -0.107 0.000 1.030 146 V CA -0.474 61.733 62.300 -0.155 0.000 0.881 146 V CB 1.043 32.731 31.823 -0.226 0.000 0.983 146 V HN 0.860 nan 8.190 nan 0.000 0.445 147 K N 5.187 125.489 120.400 -0.163 0.000 2.345 147 K HA 0.504 4.826 4.320 0.002 0.000 0.255 147 K C -1.379 175.129 176.600 -0.154 0.000 0.934 147 K CA -0.711 55.538 56.287 -0.063 0.000 0.801 147 K CB 1.687 34.175 32.500 -0.020 0.000 1.137 147 K HN 0.552 nan 8.250 nan 0.000 0.424 148 W N 1.762 123.065 121.300 0.006 0.000 2.298 148 W HA 0.397 5.059 4.660 0.003 0.000 0.358 148 W C 0.001 176.514 176.519 -0.010 0.000 1.241 148 W CA -0.227 57.124 57.345 0.011 0.000 1.385 148 W CB 0.951 30.430 29.460 0.032 0.000 1.225 148 W HN 0.253 nan 8.180 nan 0.000 0.654 149 K N 1.891 122.451 120.400 0.267 0.000 2.543 149 K HA 0.454 4.775 4.320 0.002 0.000 0.255 149 K C -1.504 175.116 176.600 0.033 0.000 0.934 149 K CA -0.722 55.618 56.287 0.088 0.000 0.810 149 K CB 1.955 34.458 32.500 0.005 0.000 1.315 149 K HN 0.439 nan 8.250 nan 0.000 0.433 150 I N 2.541 123.051 120.570 -0.100 0.000 2.466 150 I HA 0.113 4.285 4.170 0.002 0.000 0.279 150 I C -0.624 175.306 176.117 -0.311 0.000 1.033 150 I CA -0.382 60.724 61.300 -0.322 0.000 1.123 150 I CB 1.165 38.923 38.000 -0.403 0.000 1.237 150 I HN 0.603 nan 8.210 nan 0.000 0.460 151 D N 5.185 125.405 120.400 -0.301 0.000 2.800 151 D HA -0.180 4.461 4.640 0.002 0.000 0.232 151 D C 1.129 177.359 176.300 -0.116 0.000 1.137 151 D CA 1.669 55.559 54.000 -0.184 0.000 0.718 151 D CB -0.905 39.827 40.800 -0.112 0.000 1.084 151 D HN 1.097 nan 8.370 nan 0.000 0.432 152 G N -1.262 107.474 108.800 -0.107 0.000 2.417 152 G HA2 -0.340 3.621 3.960 0.002 0.000 0.233 152 G HA3 -0.340 3.621 3.960 0.002 0.000 0.233 152 G C 0.513 175.381 174.900 -0.053 0.000 1.103 152 G CA 0.384 45.443 45.100 -0.067 0.000 0.647 152 G HN 0.638 nan 8.290 nan 0.000 0.512 153 S N 2.119 117.781 115.700 -0.063 0.000 2.423 153 S HA 0.404 4.875 4.470 0.002 0.000 0.302 153 S C 0.418 175.000 174.600 -0.031 0.000 1.143 153 S CA 0.157 58.330 58.200 -0.045 0.000 1.080 153 S CB 1.030 64.201 63.200 -0.048 0.000 1.081 153 S HN 0.611 nan 8.310 nan 0.000 0.522 154 E N 3.409 123.608 120.200 -0.003 0.000 2.608 154 E HA -0.103 4.248 4.350 0.002 0.000 0.259 154 E C -0.302 176.328 176.600 0.050 0.000 0.951 154 E CA 0.148 56.567 56.400 0.033 0.000 0.945 154 E CB 0.447 30.165 29.700 0.030 0.000 0.916 154 E HN 0.282 nan 8.360 nan 0.000 0.477 155 R N 3.087 123.653 120.500 0.110 0.000 2.338 155 R HA 0.108 4.450 4.340 0.002 0.000 0.317 155 R C 0.090 176.473 176.300 0.139 0.000 0.968 155 R CA -0.433 55.728 56.100 0.103 0.000 0.849 155 R CB 1.541 31.896 30.300 0.092 0.000 1.128 155 R HN 0.661 nan 8.270 nan 0.000 0.448 156 Q N 0.942 120.794 119.800 0.087 0.000 2.103 156 Q HA 0.220 4.561 4.340 0.002 0.000 0.219 156 Q C -0.768 175.269 176.000 0.063 0.000 0.784 156 Q CA 0.038 55.896 55.803 0.092 0.000 1.014 156 Q CB 0.351 29.132 28.738 0.073 0.000 1.183 156 Q HN 0.485 nan 8.270 nan 0.000 0.469 157 N N -0.119 118.602 118.700 0.036 0.000 2.238 157 N HA 0.517 5.259 4.740 0.002 0.000 0.302 157 N C -0.267 175.235 175.510 -0.012 0.000 1.072 157 N CA -0.305 52.756 53.050 0.017 0.000 0.792 157 N CB 1.734 40.230 38.487 0.014 0.000 1.425 157 N HN 0.221 nan 8.380 nan 0.000 0.478 158 G N 0.058 108.848 108.800 -0.016 0.000 2.147 158 G HA2 -0.227 3.734 3.960 0.002 0.000 0.244 158 G HA3 -0.227 3.734 3.960 0.002 0.000 0.244 158 G C -0.417 174.430 174.900 -0.088 0.000 1.005 158 G CA -0.102 44.968 45.100 -0.049 0.000 0.713 158 G HN 0.394 nan 8.290 nan 0.000 0.515 159 V N 0.710 120.599 119.914 -0.040 0.000 2.513 159 V HA 0.748 4.870 4.120 0.002 0.000 0.299 159 V C 0.389 176.513 176.094 0.050 0.000 1.035 159 V CA -0.781 61.505 62.300 -0.024 0.000 0.889 159 V CB 2.037 33.908 31.823 0.080 0.000 0.988 159 V HN 0.273 nan 8.190 nan 0.000 0.440 160 L N 4.911 126.171 121.223 0.062 0.000 2.406 160 L HA 0.548 4.889 4.340 0.002 0.000 0.270 160 L C -0.592 176.360 176.870 0.135 0.000 0.982 160 L CA -0.456 54.442 54.840 0.097 0.000 0.843 160 L CB 1.867 43.965 42.059 0.063 0.000 1.225 160 L HN 0.632 nan 8.230 nan 0.000 0.412 161 N N 1.495 120.308 118.700 0.189 0.000 2.482 161 N HA 0.511 5.252 4.740 0.002 0.000 0.279 161 N C -0.741 174.914 175.510 0.241 0.000 1.182 161 N CA -0.420 52.733 53.050 0.171 0.000 0.969 161 N CB 2.122 40.735 38.487 0.210 0.000 1.201 161 N HN 0.350 nan 8.380 nan 0.000 0.523 162 S N -0.048 115.729 115.700 0.128 0.000 2.626 162 S HA 0.332 4.804 4.470 0.002 0.000 0.275 162 S C -1.603 173.121 174.600 0.206 0.000 1.175 162 S CA -0.742 57.627 58.200 0.282 0.000 0.982 162 S CB 0.444 63.762 63.200 0.196 0.000 1.093 162 S HN 0.401 nan 8.310 nan 0.000 0.472 163 W N 2.417 123.806 121.300 0.149 0.000 2.375 163 W HA 0.252 4.913 4.660 0.002 0.000 0.336 163 W C 1.238 177.832 176.519 0.124 0.000 1.160 163 W CA -0.663 56.784 57.345 0.170 0.000 1.266 163 W CB 1.853 31.423 29.460 0.184 0.000 1.195 163 W HN 0.612 nan 8.180 nan 0.000 0.599 164 T N 0.603 115.331 114.554 0.290 0.000 3.009 164 T HA -0.080 4.271 4.350 0.002 0.000 0.258 164 T C -0.291 174.463 174.700 0.090 0.000 1.063 164 T CA 0.956 63.134 62.100 0.130 0.000 1.139 164 T CB -0.319 68.559 68.868 0.016 0.000 0.890 164 T HN 0.486 nan 8.240 nan 0.000 0.471 165 D N 0.883 121.365 120.400 0.137 0.000 10.607 165 D HA -0.156 4.486 4.640 0.002 0.000 0.316 165 D C -0.425 175.660 176.300 -0.357 0.000 3.080 165 D CA 0.176 54.189 54.000 0.021 0.000 2.757 165 D CB -0.134 40.699 40.800 0.056 0.000 1.188 165 D HN 0.354 nan 8.370 nan 0.000 0.920 166 Q N 1.418 120.782 119.800 -0.727 0.000 2.618 166 Q HA -0.085 4.256 4.340 0.002 0.000 0.344 166 Q C -0.449 175.349 176.000 -0.337 0.000 1.073 166 Q CA 0.712 56.063 55.803 -0.754 0.000 1.105 166 Q CB 0.321 28.794 28.738 -0.441 0.000 1.028 166 Q HN 0.327 nan 8.270 nan 0.000 0.397 167 D N 1.668 121.888 120.400 -0.300 0.000 2.343 167 D HA 0.050 4.691 4.640 0.002 0.000 0.255 167 D C 0.299 176.541 176.300 -0.098 0.000 1.187 167 D CA 0.204 54.108 54.000 -0.160 0.000 0.875 167 D CB 0.937 41.654 40.800 -0.138 0.000 1.136 167 D HN 0.512 nan 8.370 nan 0.000 0.469 168 S N 3.187 118.848 115.700 -0.066 0.000 2.462 168 S HA -0.182 4.290 4.470 0.002 0.000 0.243 168 S C 0.683 175.267 174.600 -0.026 0.000 1.003 168 S CA 1.021 59.200 58.200 -0.034 0.000 0.970 168 S CB -0.407 62.779 63.200 -0.023 0.000 0.762 168 S HN 0.627 nan 8.310 nan 0.000 0.510 169 K N 0.385 120.764 120.400 -0.035 0.000 2.371 169 K HA 0.517 4.838 4.320 0.002 0.000 0.251 169 K C -0.420 176.160 176.600 -0.033 0.000 0.934 169 K CA -0.089 56.182 56.287 -0.027 0.000 0.798 169 K CB 1.558 34.044 32.500 -0.024 0.000 1.204 169 K HN -0.048 nan 8.250 nan 0.000 0.427 170 D N 1.365 121.750 120.400 -0.025 0.000 2.880 170 D HA -0.269 4.372 4.640 0.002 0.000 0.198 170 D C -0.511 175.778 176.300 -0.019 0.000 1.059 170 D CA 1.824 55.812 54.000 -0.021 0.000 1.019 170 D CB -1.450 39.340 40.800 -0.017 0.000 1.112 170 D HN 0.706 nan 8.370 nan 0.000 0.424 171 S N -0.363 115.318 115.700 -0.031 0.000 3.312 171 S HA -0.270 4.202 4.470 0.002 0.000 0.388 171 S C 0.696 175.322 174.600 0.044 0.000 1.020 171 S CA 1.380 59.566 58.200 -0.023 0.000 1.127 171 S CB -1.971 61.221 63.200 -0.013 0.000 0.892 171 S HN 0.963 nan 8.310 nan 0.000 0.475 172 T N -1.954 112.608 114.554 0.013 0.000 2.902 172 T HA 0.743 5.094 4.350 0.002 0.000 0.287 172 T C -0.024 174.579 174.700 -0.161 0.000 1.048 172 T CA -0.658 61.507 62.100 0.108 0.000 0.941 172 T CB 0.635 69.546 68.868 0.072 0.000 1.432 172 T HN 0.122 nan 8.240 nan 0.000 0.586 173 Y N -0.993 119.102 120.300 -0.341 0.000 2.686 173 Y HA 0.727 5.279 4.550 0.002 0.000 0.330 173 Y C 0.382 175.888 175.900 -0.656 0.000 1.082 173 Y CA -0.861 56.933 58.100 -0.511 0.000 1.158 173 Y CB 2.306 40.379 38.460 -0.646 0.000 1.333 173 Y HN 0.797 nan 8.280 nan 0.000 0.519 174 S N 0.962 116.515 115.700 -0.246 0.000 2.565 174 S HA 0.710 5.182 4.470 0.002 0.000 0.269 174 S C -1.537 173.090 174.600 0.045 0.000 1.153 174 S CA -0.873 57.302 58.200 -0.043 0.000 0.835 174 S CB 2.251 65.423 63.200 -0.047 0.000 1.122 174 S HN 0.600 nan 8.310 nan 0.000 0.462 175 M N 1.921 121.560 119.600 0.064 0.000 2.682 175 M HA 0.577 5.058 4.480 0.002 0.000 0.272 175 M C -1.968 174.334 176.300 0.005 0.000 1.232 175 M CA -0.334 54.847 55.300 -0.198 0.000 0.849 175 M CB 2.115 34.309 32.600 -0.677 0.000 1.695 175 M HN 0.844 nan 8.290 nan 0.000 0.481 176 S N 1.206 116.913 115.700 0.013 0.000 2.548 176 S HA 0.831 5.303 4.470 0.002 0.000 0.276 176 S C -1.283 173.370 174.600 0.088 0.000 1.129 176 S CA -0.527 57.797 58.200 0.207 0.000 0.931 176 S CB 1.805 65.289 63.200 0.473 0.000 1.068 176 S HN 0.769 nan 8.310 nan 0.000 0.480 177 S N 1.389 117.172 115.700 0.137 0.000 2.502 177 S HA 0.740 5.212 4.470 0.002 0.000 0.304 177 S C -0.773 174.018 174.600 0.318 0.000 1.097 177 S CA -0.741 57.609 58.200 0.251 0.000 1.045 177 S CB 1.379 64.802 63.200 0.371 0.000 1.019 177 S HN 0.744 nan 8.310 nan 0.000 0.481 178 T N 4.036 118.671 114.554 0.134 0.000 2.833 178 T HA 0.422 4.773 4.350 0.002 0.000 0.297 178 T C -0.517 174.016 174.700 -0.279 0.000 1.015 178 T CA -0.470 61.594 62.100 -0.060 0.000 0.963 178 T CB 0.744 69.575 68.868 -0.061 0.000 0.955 178 T HN 0.617 nan 8.240 nan 0.000 0.449 179 L N 3.857 124.646 121.223 -0.723 0.000 2.350 179 L HA 0.695 5.036 4.340 0.002 0.000 0.275 179 L C -0.233 176.367 176.870 -0.450 0.000 1.099 179 L CA 0.497 54.870 54.840 -0.778 0.000 0.808 179 L CB 0.988 42.243 42.059 -1.341 0.000 1.149 179 L HN 0.588 nan 8.230 nan 0.000 0.442 180 T N 5.765 120.153 114.554 -0.277 0.000 2.928 180 T HA 0.629 4.981 4.350 0.002 0.000 0.296 180 T C -0.753 173.879 174.700 -0.114 0.000 1.000 180 T CA -0.536 61.453 62.100 -0.185 0.000 0.989 180 T CB 1.270 70.057 68.868 -0.135 0.000 1.005 180 T HN 0.351 nan 8.240 nan 0.000 0.442 181 L N 1.448 122.625 121.223 -0.076 0.000 2.242 181 L HA 0.711 5.053 4.340 0.002 0.000 0.261 181 L C 0.559 177.437 176.870 0.013 0.000 1.052 181 L CA -1.002 53.838 54.840 0.001 0.000 0.972 181 L CB 0.296 42.407 42.059 0.087 0.000 1.562 181 L HN 0.561 nan 8.230 nan 0.000 0.509 182 T N -0.545 114.042 114.554 0.054 0.000 2.882 182 T HA 0.202 4.554 4.350 0.002 0.000 0.287 182 T C 1.077 175.830 174.700 0.088 0.000 0.992 182 T CA -0.603 61.526 62.100 0.048 0.000 1.076 182 T CB 1.977 70.875 68.868 0.050 0.000 0.961 182 T HN 0.575 nan 8.240 nan 0.000 0.490 183 K N 2.055 122.493 120.400 0.064 0.000 2.071 183 K HA -0.330 3.992 4.320 0.002 0.000 0.217 183 K C 1.508 178.208 176.600 0.165 0.000 1.054 183 K CA 2.813 59.161 56.287 0.101 0.000 0.937 183 K CB -0.398 32.137 32.500 0.058 0.000 0.719 183 K HN 0.824 nan 8.250 nan 0.000 0.454 184 D N -0.399 120.064 120.400 0.105 0.000 2.097 184 D HA -0.207 4.434 4.640 0.002 0.000 0.197 184 D C 1.859 178.215 176.300 0.093 0.000 0.984 184 D CA 1.259 55.309 54.000 0.083 0.000 0.826 184 D CB -0.430 40.397 40.800 0.045 0.000 0.973 184 D HN 0.463 nan 8.370 nan 0.000 0.460 185 E N -1.077 119.193 120.200 0.117 0.000 2.331 185 E HA -0.256 4.096 4.350 0.002 0.000 0.199 185 E C 1.425 178.190 176.600 0.275 0.000 1.008 185 E CA 0.539 57.034 56.400 0.159 0.000 0.843 185 E CB -0.121 29.670 29.700 0.153 0.000 0.761 185 E HN 0.531 nan 8.360 nan 0.000 0.507 186 Y N 1.933 122.323 120.300 0.150 0.000 2.144 186 Y HA -0.093 4.458 4.550 0.002 0.000 0.279 186 Y C 1.745 177.788 175.900 0.238 0.000 1.099 186 Y CA 1.979 60.191 58.100 0.187 0.000 1.087 186 Y CB -0.457 38.029 38.460 0.042 0.000 1.007 186 Y HN 0.033 nan 8.280 nan 0.000 0.482 187 E N 0.601 120.667 120.200 -0.223 0.000 2.520 187 E HA -0.145 4.207 4.350 0.002 0.000 0.201 187 E C 1.744 178.247 176.600 -0.161 0.000 1.122 187 E CA 0.433 56.668 56.400 -0.275 0.000 0.896 187 E CB -0.454 29.233 29.700 -0.022 0.000 0.891 187 E HN 0.472 nan 8.360 nan 0.000 0.533 188 R N 0.381 120.790 120.500 -0.151 0.000 2.300 188 R HA 0.048 4.389 4.340 0.002 0.000 0.199 188 R C 0.311 176.289 176.300 -0.537 0.000 0.920 188 R CA 0.207 56.137 56.100 -0.283 0.000 1.046 188 R CB 0.287 30.419 30.300 -0.280 0.000 0.984 188 R HN 0.254 nan 8.270 nan 0.000 0.493 189 H N -2.168 116.826 119.070 -0.128 0.000 2.995 189 H HA 0.208 4.765 4.556 0.002 0.000 0.305 189 H C -0.190 175.001 175.328 -0.230 0.000 1.510 189 H CA -0.670 55.264 56.048 -0.191 0.000 1.376 189 H CB 1.593 31.196 29.762 -0.265 0.000 1.918 189 H HN -0.065 nan 8.280 nan 0.000 0.709 190 N N -0.652 117.942 118.700 -0.177 0.000 2.804 190 N HA -0.052 4.689 4.740 0.002 0.000 0.250 190 N C -0.537 174.782 175.510 -0.319 0.000 1.024 190 N CA 0.290 53.228 53.050 -0.186 0.000 0.995 190 N CB 0.607 39.021 38.487 -0.121 0.000 1.690 190 N HN 0.430 nan 8.380 nan 0.000 0.515 191 S N -0.444 114.998 115.700 -0.430 0.000 2.462 191 S HA 0.468 4.939 4.470 0.002 0.000 0.294 191 S C -1.298 172.873 174.600 -0.715 0.000 1.144 191 S CA -0.585 57.347 58.200 -0.447 0.000 1.088 191 S CB 0.808 63.861 63.200 -0.246 0.000 1.009 191 S HN 0.213 nan 8.310 nan 0.000 0.484 192 Y N 1.019 121.074 120.300 -0.408 0.000 2.328 192 Y HA 0.484 5.035 4.550 0.002 0.000 0.336 192 Y C 0.399 176.299 175.900 -0.000 0.000 0.960 192 Y CA -0.573 57.425 58.100 -0.171 0.000 1.134 192 Y CB 2.332 40.661 38.460 -0.218 0.000 1.166 192 Y HN 0.681 nan 8.280 nan 0.000 0.464 193 T N 2.977 117.634 114.554 0.172 0.000 2.792 193 T HA 0.346 4.698 4.350 0.002 0.000 0.280 193 T C -1.145 173.465 174.700 -0.149 0.000 0.990 193 T CA -0.525 61.594 62.100 0.033 0.000 0.960 193 T CB 0.812 69.657 68.868 -0.038 0.000 0.939 193 T HN 0.740 nan 8.240 nan 0.000 0.439 194 c N 5.355 123.727 118.600 -0.380 0.000 2.345 194 c HA 0.744 5.315 4.570 0.002 0.000 0.323 194 c C -0.648 173.179 174.090 -0.439 0.000 1.276 194 c CA -0.497 55.343 56.329 -0.815 0.000 1.543 194 c CB -0.640 41.315 42.510 -0.925 0.000 2.211 194 c HN 1.038 nan 8.230 nan 0.000 0.493 195 E N 4.734 124.693 120.200 -0.402 0.000 2.260 195 E HA 0.655 5.006 4.350 0.002 0.000 0.266 195 E C -1.124 175.345 176.600 -0.218 0.000 0.887 195 E CA -0.603 55.651 56.400 -0.244 0.000 0.777 195 E CB 1.605 31.207 29.700 -0.164 0.000 1.205 195 E HN 0.793 nan 8.360 nan 0.000 0.414 196 A N 3.012 125.718 122.820 -0.191 0.000 2.271 196 A HA 0.513 4.834 4.320 0.002 0.000 0.317 196 A C -0.287 177.230 177.584 -0.113 0.000 1.245 196 A CA -0.670 51.261 52.037 -0.177 0.000 0.857 196 A CB 1.022 19.878 19.000 -0.240 0.000 1.175 196 A HN 0.573 nan 8.150 nan 0.000 0.512 197 T N 2.912 117.420 114.554 -0.077 0.000 2.738 197 T HA 0.449 4.800 4.350 0.002 0.000 0.298 197 T C -0.363 174.345 174.700 0.012 0.000 0.962 197 T CA 0.182 62.264 62.100 -0.031 0.000 0.972 197 T CB 0.069 68.920 68.868 -0.028 0.000 0.928 197 T HN 0.757 nan 8.240 nan 0.000 0.474 198 H N 1.627 120.641 119.070 -0.094 0.000 2.737 198 H HA 0.430 4.988 4.556 0.002 0.000 0.358 198 H C 1.235 176.545 175.328 -0.029 0.000 1.187 198 H CA -1.167 54.834 56.048 -0.079 0.000 1.221 198 H CB 1.439 31.142 29.762 -0.099 0.000 1.799 198 H HN 0.473 nan 8.280 nan 0.000 0.568 199 K N -0.567 119.602 120.400 -0.386 0.000 2.439 199 K HA -0.058 4.264 4.320 0.002 0.000 0.197 199 K C 0.839 177.407 176.600 -0.052 0.000 1.041 199 K CA 1.418 57.583 56.287 -0.204 0.000 0.970 199 K CB -0.035 32.312 32.500 -0.254 0.000 0.773 199 K HN 0.582 nan 8.250 nan 0.000 0.479 200 T N -1.015 113.577 114.554 0.064 0.000 2.977 200 T HA -0.088 4.263 4.350 0.002 0.000 0.271 200 T C 1.057 175.795 174.700 0.063 0.000 1.105 200 T CA 0.659 62.825 62.100 0.111 0.000 1.116 200 T CB -0.337 68.649 68.868 0.197 0.000 0.878 200 T HN 0.406 nan 8.240 nan 0.000 0.509 201 S N -0.668 115.059 115.700 0.046 0.000 2.685 201 S HA 0.534 5.006 4.470 0.002 0.000 0.282 201 S C 0.357 174.962 174.600 0.009 0.000 1.159 201 S CA -0.695 57.520 58.200 0.025 0.000 0.833 201 S CB 1.747 64.961 63.200 0.024 0.000 1.151 201 S HN 0.025 nan 8.310 nan 0.000 0.485 202 T N 0.873 115.428 114.554 0.003 0.000 3.014 202 T HA 0.313 4.665 4.350 0.002 0.000 0.250 202 T C 0.324 175.019 174.700 -0.008 0.000 1.060 202 T CA 0.229 62.326 62.100 -0.004 0.000 1.040 202 T CB -0.013 68.853 68.868 -0.004 0.000 0.971 202 T HN 0.537 nan 8.240 nan 0.000 0.497 203 S N 2.863 118.559 115.700 -0.007 0.000 2.501 203 S HA 0.503 4.974 4.470 0.002 0.000 0.301 203 S C -2.450 172.140 174.600 -0.017 0.000 1.096 203 S CA -1.276 56.916 58.200 -0.013 0.000 1.063 203 S CB 1.649 64.841 63.200 -0.013 0.000 1.042 203 S HN 0.189 nan 8.310 nan 0.000 0.494 204 P HA 0.174 nan 4.420 nan 0.000 0.271 204 P C -0.858 176.414 177.300 -0.048 0.000 1.233 204 P CA -0.319 62.756 63.100 -0.041 0.000 0.789 204 P CB 0.375 32.043 31.700 -0.054 0.000 0.951 205 I N 1.716 122.247 120.570 -0.066 0.000 2.325 205 I HA 0.163 4.334 4.170 0.002 0.000 0.291 205 I C 0.559 176.619 176.117 -0.096 0.000 1.019 205 I CA -0.735 60.522 61.300 -0.072 0.000 1.302 205 I CB 0.781 38.730 38.000 -0.084 0.000 1.401 205 I HN 0.122 nan 8.210 nan 0.000 0.485 206 V N 3.896 123.761 119.914 -0.081 0.000 2.448 206 V HA 0.704 4.825 4.120 0.002 0.000 0.295 206 V C -0.427 175.618 176.094 -0.081 0.000 1.025 206 V CA -0.785 61.459 62.300 -0.093 0.000 0.859 206 V CB 1.847 33.626 31.823 -0.073 0.000 0.988 206 V HN 0.653 nan 8.190 nan 0.000 0.431 207 K N 2.822 123.161 120.400 -0.103 0.000 2.426 207 K HA 0.847 5.169 4.320 0.002 0.000 0.254 207 K C -0.710 175.870 176.600 -0.032 0.000 0.936 207 K CA -0.024 56.221 56.287 -0.070 0.000 0.801 207 K CB 2.291 34.733 32.500 -0.098 0.000 1.139 207 K HN 1.051 nan 8.250 nan 0.000 0.424 208 S N 1.713 117.437 115.700 0.039 0.000 2.671 208 S HA 0.754 5.226 4.470 0.002 0.000 0.277 208 S C -1.594 173.151 174.600 0.242 0.000 1.165 208 S CA -0.910 57.362 58.200 0.120 0.000 0.822 208 S CB 0.900 64.117 63.200 0.029 0.000 1.150 208 S HN 0.492 nan 8.310 nan 0.000 0.479 209 F N -0.417 119.594 119.950 0.101 0.000 2.631 209 F HA 0.816 5.345 4.527 0.002 0.000 0.308 209 F C -1.582 174.301 175.800 0.139 0.000 1.097 209 F CA -0.824 57.240 58.000 0.106 0.000 0.952 209 F CB 1.050 40.118 39.000 0.113 0.000 1.307 209 F HN 0.383 nan 8.300 nan 0.000 0.450 210 N N 1.616 120.411 118.700 0.160 0.000 2.372 210 N HA 0.443 5.185 4.740 0.002 0.000 0.285 210 N C 0.298 175.922 175.510 0.191 0.000 1.008 210 N CA -0.790 52.285 53.050 0.041 0.000 0.880 210 N CB 2.181 40.691 38.487 0.038 0.000 1.239 210 N HN 0.684 nan 8.380 nan 0.000 0.484 211 R N 0.741 121.319 120.500 0.130 0.000 2.241 211 R HA -0.067 4.274 4.340 0.002 0.000 0.224 211 R C 1.104 177.482 176.300 0.131 0.000 1.101 211 R CA 0.887 57.109 56.100 0.204 0.000 0.995 211 R CB -0.005 30.367 30.300 0.120 0.000 0.870 211 R HN 0.598 nan 8.270 nan 0.000 0.463 212 N N 1.023 119.772 118.700 0.081 0.000 2.446 212 N HA -0.101 4.641 4.740 0.002 0.000 0.179 212 N C -0.450 175.100 175.510 0.067 0.000 1.054 212 N CA 0.625 53.709 53.050 0.057 0.000 0.905 212 N CB 0.265 38.767 38.487 0.025 0.000 0.973 212 N HN 0.231 nan 8.380 nan 0.000 0.448 213 E N -0.971 119.284 120.200 0.092 0.000 2.335 213 E HA 0.354 4.705 4.350 0.002 0.000 0.280 213 E C -1.132 175.535 176.600 0.112 0.000 0.918 213 E CA -1.015 55.435 56.400 0.084 0.000 0.765 213 E CB 0.801 30.537 29.700 0.060 0.000 1.218 213 E HN 0.091 nan 8.360 nan 0.000 0.425 214 C N 0.000 119.353 119.300 0.089 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.067 59.018 0.082 0.000 1.963 214 C CB 0.000 27.774 27.740 0.057 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568