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 2zb4_1_A DATA FIRST_RESID -1 DATA SEQUENCE AXMIVQRVVL NSRPGKNGNP VAENFRMEEV YLPDNINEGQ VQVRTLYLSV DATA SEQUENCE DPYMRCRMNE DTGTDYITPW QLSQVVDGGG IGIIEESKHT NLTKGDFVTS DATA SEQUENCE FYWPWQTKVI LDGNSLEKVD PQLVDGHLSY FLGAIGMPGL TSLIGIQEKG DATA SEQUENCE HITAGSNKTM VVSGAAGACG SVAGQIGHFL GCSRVVGICG THEKCILLTS DATA SEQUENCE ELGFDAAINY KKDNVAEQLR ESCPAGVDVY FDNVGGNISD TVISQMNENS DATA SEQUENCE HIILCGQISQ YNKDVPYPPP LSPAIEAIQK ERNITRERFL VLNYKDKFEP DATA SEQUENCE GILQLSQWFK EGKLKIKETV INGLENMGAA FQSMMTGGNI GKQIVCISEE DATA SEQUENCE IS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.665 177.584 0.135 0.000 1.274 -1 A CA 0.000 52.071 52.037 0.056 0.000 0.836 -1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 I N 2.743 123.384 120.570 0.118 0.000 2.365 2 I HA 0.589 4.759 4.170 0.001 0.000 0.291 2 I C -0.218 175.893 176.117 -0.011 0.000 1.004 2 I CA -0.832 60.481 61.300 0.020 0.000 1.311 2 I CB 1.214 39.216 38.000 0.004 0.000 1.401 2 I HN 0.501 nan 8.210 nan 0.000 0.491 3 V N 2.884 122.768 119.914 -0.050 0.000 3.001 3 V HA 0.608 4.729 4.120 0.001 0.000 0.314 3 V C -0.820 175.250 176.094 -0.041 0.000 1.099 3 V CA -0.869 61.419 62.300 -0.022 0.000 0.989 3 V CB 1.861 33.687 31.823 0.005 0.000 1.040 3 V HN 0.623 nan 8.190 nan 0.000 0.434 4 Q N 2.090 121.882 119.800 -0.013 0.000 2.222 4 Q HA 0.774 5.114 4.340 0.001 0.000 0.252 4 Q C -0.258 175.753 176.000 0.018 0.000 0.926 4 Q CA -0.425 55.372 55.803 -0.010 0.000 0.899 4 Q CB 1.803 30.539 28.738 -0.004 0.000 1.250 4 Q HN 0.956 nan 8.270 nan 0.000 0.441 5 R N -1.043 119.471 120.500 0.023 0.000 2.774 5 R HA 0.833 5.174 4.340 0.001 0.000 0.272 5 R C -1.457 174.885 176.300 0.070 0.000 1.000 5 R CA -0.968 55.167 56.100 0.059 0.000 0.906 5 R CB 0.921 31.246 30.300 0.041 0.000 1.227 5 R HN 0.319 nan 8.270 nan 0.000 0.468 6 V N 2.108 122.094 119.914 0.121 0.000 2.417 6 V HA 0.500 4.620 4.120 0.001 0.000 0.291 6 V C 0.104 176.227 176.094 0.049 0.000 1.024 6 V CA -0.619 61.764 62.300 0.139 0.000 0.861 6 V CB 1.424 33.414 31.823 0.278 0.000 0.985 6 V HN 0.658 nan 8.190 nan 0.000 0.436 7 V N 3.029 122.964 119.914 0.034 0.000 3.019 7 V HA 0.703 4.823 4.120 0.001 0.000 0.317 7 V C -0.479 175.599 176.094 -0.027 0.000 1.094 7 V CA -1.247 61.024 62.300 -0.048 0.000 1.000 7 V CB 1.948 33.748 31.823 -0.038 0.000 1.060 7 V HN 0.637 nan 8.190 nan 0.000 0.443 8 L N 2.632 123.778 121.223 -0.127 0.000 2.369 8 L HA 0.393 4.733 4.340 0.001 0.000 0.279 8 L C 1.039 177.838 176.870 -0.119 0.000 1.108 8 L CA 0.660 55.394 54.840 -0.177 0.000 0.852 8 L CB 0.050 42.015 42.059 -0.157 0.000 1.169 8 L HN 0.943 nan 8.230 nan 0.000 0.452 9 N N 1.718 120.340 118.700 -0.131 0.000 2.305 9 N HA 0.030 4.771 4.740 0.001 0.000 0.179 9 N C -0.359 175.103 175.510 -0.080 0.000 1.019 9 N CA 0.881 53.888 53.050 -0.073 0.000 0.869 9 N CB 0.423 38.888 38.487 -0.037 0.000 1.000 9 N HN 0.719 nan 8.380 nan 0.000 0.431 10 S N -1.466 114.159 115.700 -0.124 0.000 2.570 10 S HA 0.542 5.013 4.470 0.001 0.000 0.270 10 S C -1.194 173.341 174.600 -0.109 0.000 1.149 10 S CA -1.115 57.033 58.200 -0.087 0.000 0.837 10 S CB 1.992 65.159 63.200 -0.055 0.000 1.124 10 S HN 0.145 nan 8.310 nan 0.000 0.465 11 R N 1.196 121.659 120.500 -0.061 0.000 2.407 11 R HA 0.472 4.812 4.340 0.001 0.000 0.303 11 R C -1.703 174.584 176.300 -0.021 0.000 0.981 11 R CA -2.038 54.036 56.100 -0.044 0.000 0.905 11 R CB 0.915 31.203 30.300 -0.020 0.000 1.099 11 R HN 0.569 nan 8.270 nan 0.000 0.459 12 P HA 0.028 nan 4.420 nan 0.000 0.236 12 P C 0.174 177.491 177.300 0.028 0.000 1.177 12 P CA 0.504 63.618 63.100 0.023 0.000 0.773 12 P CB 0.499 32.231 31.700 0.055 0.000 0.878 13 G N 1.214 110.027 108.800 0.022 0.000 2.719 13 G HA2 -0.205 3.755 3.960 0.001 0.000 0.686 13 G HA3 -0.205 3.755 3.960 0.001 0.000 0.686 13 G C 0.353 175.273 174.900 0.032 0.000 1.201 13 G CA -0.095 45.018 45.100 0.022 0.000 0.768 13 G HN 0.199 nan 8.290 nan 0.000 0.629 14 K N 0.150 120.566 120.400 0.027 0.000 2.160 14 K HA -0.069 4.252 4.320 0.001 0.000 0.206 14 K C 1.749 178.379 176.600 0.049 0.000 1.047 14 K CA 1.912 58.219 56.287 0.034 0.000 0.930 14 K CB -0.067 32.448 32.500 0.025 0.000 0.720 14 K HN 0.434 nan 8.250 nan 0.000 0.450 15 N N 0.022 118.749 118.700 0.045 0.000 2.235 15 N HA 0.063 4.804 4.740 0.001 0.000 0.209 15 N C 0.059 175.602 175.510 0.054 0.000 1.122 15 N CA 0.290 53.370 53.050 0.051 0.000 0.845 15 N CB 1.150 39.661 38.487 0.040 0.000 1.004 15 N HN 0.181 nan 8.380 nan 0.000 0.499 16 G N 0.139 108.973 108.800 0.058 0.000 2.521 16 G HA2 0.386 4.346 3.960 0.001 0.000 0.323 16 G HA3 0.386 4.346 3.960 0.001 0.000 0.323 16 G C -0.468 174.480 174.900 0.079 0.000 1.211 16 G CA -0.471 44.665 45.100 0.060 0.000 0.979 16 G HN 0.063 nan 8.290 nan 0.000 0.490 17 N N 1.016 119.763 118.700 0.077 0.000 2.438 17 N HA 0.453 5.193 4.740 0.001 0.000 0.282 17 N C -2.429 173.152 175.510 0.119 0.000 1.037 17 N CA -0.953 52.152 53.050 0.093 0.000 0.942 17 N CB 1.979 40.510 38.487 0.073 0.000 1.136 17 N HN 0.277 nan 8.380 nan 0.000 0.481 18 P HA 0.126 nan 4.420 nan 0.000 0.275 18 P C -0.880 176.555 177.300 0.225 0.000 1.227 18 P CA -0.343 62.907 63.100 0.250 0.000 0.781 18 P CB 0.970 32.965 31.700 0.491 0.000 0.906 19 V N -1.598 118.447 119.914 0.219 0.000 3.102 19 V HA 0.707 4.828 4.120 0.001 0.000 0.312 19 V C 1.373 177.637 176.094 0.284 0.000 1.135 19 V CA -0.366 62.055 62.300 0.202 0.000 1.022 19 V CB 0.917 32.814 31.823 0.123 0.000 1.056 19 V HN 0.504 nan 8.190 nan 0.000 0.436 20 A N 0.081 123.060 122.820 0.265 0.000 1.948 20 A HA -0.141 4.179 4.320 0.001 0.000 0.220 20 A C 1.594 179.358 177.584 0.299 0.000 1.177 20 A CA 2.318 54.545 52.037 0.317 0.000 0.636 20 A CB -0.823 18.293 19.000 0.193 0.000 0.815 20 A HN 1.044 nan 8.150 nan 0.000 0.449 21 E N 0.227 120.531 120.200 0.173 0.000 2.515 21 E HA -0.064 4.287 4.350 0.001 0.000 0.201 21 E C 1.187 177.815 176.600 0.048 0.000 1.071 21 E CA 0.608 57.076 56.400 0.113 0.000 0.880 21 E CB -0.642 29.101 29.700 0.071 0.000 0.828 21 E HN 0.798 nan 8.360 nan 0.000 0.540 22 N N -0.773 117.919 118.700 -0.013 0.000 2.515 22 N HA 0.011 4.751 4.740 0.001 0.000 0.185 22 N C -0.512 174.691 175.510 -0.511 0.000 1.109 22 N CA 0.107 52.994 53.050 -0.271 0.000 0.903 22 N CB 0.193 38.443 38.487 -0.394 0.000 0.969 22 N HN 0.027 nan 8.380 nan 0.000 0.450 23 F N -0.134 119.849 119.950 0.055 0.000 2.579 23 F HA 0.522 5.049 4.527 0.000 0.000 0.324 23 F C 0.208 176.027 175.800 0.030 0.000 1.058 23 F CA -1.013 57.005 58.000 0.029 0.000 0.944 23 F CB 1.625 40.675 39.000 0.082 0.000 1.245 23 F HN -0.323 nan 8.300 nan 0.000 0.477 24 R N 2.099 122.726 120.500 0.211 0.000 2.604 24 R HA 0.584 4.925 4.340 0.001 0.000 0.281 24 R C -1.730 174.631 176.300 0.102 0.000 1.020 24 R CA -0.706 55.466 56.100 0.120 0.000 0.899 24 R CB 2.079 32.415 30.300 0.060 0.000 1.205 24 R HN 0.871 nan 8.270 nan 0.000 0.450 25 M N 4.063 123.708 119.600 0.075 0.000 2.238 25 M HA 0.323 4.803 4.480 0.001 0.000 0.350 25 M C -0.908 175.406 176.300 0.024 0.000 1.138 25 M CA -0.081 55.250 55.300 0.052 0.000 1.040 25 M CB 1.193 33.818 32.600 0.041 0.000 1.639 25 M HN 0.743 nan 8.290 nan 0.000 0.451 26 E N 3.112 123.318 120.200 0.009 0.000 2.445 26 E HA 0.523 4.873 4.350 0.001 0.000 0.273 26 E C -1.639 174.937 176.600 -0.040 0.000 0.961 26 E CA -1.048 55.343 56.400 -0.016 0.000 0.807 26 E CB 1.773 31.462 29.700 -0.018 0.000 1.362 26 E HN 0.626 nan 8.360 nan 0.000 0.453 27 E N 0.374 120.526 120.200 -0.079 0.000 2.207 27 E HA 0.514 4.864 4.350 0.001 0.000 0.270 27 E C -0.617 175.855 176.600 -0.212 0.000 0.927 27 E CA -1.048 55.268 56.400 -0.139 0.000 0.799 27 E CB 2.477 32.078 29.700 -0.165 0.000 1.172 27 E HN 0.452 nan 8.360 nan 0.000 0.404 28 V N -0.835 118.930 119.914 -0.248 0.000 3.130 28 V HA 0.518 4.638 4.120 0.001 0.000 0.310 28 V C -1.325 174.550 176.094 -0.365 0.000 1.158 28 V CA -1.039 61.097 62.300 -0.275 0.000 1.029 28 V CB 0.978 32.744 31.823 -0.095 0.000 1.057 28 V HN 0.593 nan 8.190 nan 0.000 0.436 29 Y N 1.282 121.587 120.300 0.009 0.000 2.323 29 Y HA 0.701 5.251 4.550 0.001 0.000 0.331 29 Y C 0.057 175.961 175.900 0.006 0.000 1.092 29 Y CA -0.427 57.677 58.100 0.008 0.000 1.150 29 Y CB 1.784 40.247 38.460 0.005 0.000 1.200 29 Y HN 0.656 nan 8.280 nan 0.000 0.472 30 L N 5.846 127.167 121.223 0.163 0.000 2.357 30 L HA 0.562 4.902 4.340 0.001 0.000 0.273 30 L C -2.419 174.500 176.870 0.081 0.000 1.080 30 L CA -2.131 52.763 54.840 0.090 0.000 0.803 30 L CB 0.768 42.864 42.059 0.062 0.000 1.174 30 L HN 0.392 nan 8.230 nan 0.000 0.443 31 P HA 0.046 nan 4.420 nan 0.000 0.268 31 P C -0.476 176.841 177.300 0.028 0.000 1.208 31 P CA 0.118 63.239 63.100 0.034 0.000 0.777 31 P CB 0.512 32.224 31.700 0.020 0.000 0.875 32 D N 0.455 120.866 120.400 0.018 0.000 2.354 32 D HA -0.000 4.640 4.640 0.001 0.000 0.209 32 D C -0.293 176.012 176.300 0.008 0.000 1.015 32 D CA 0.473 54.481 54.000 0.013 0.000 0.867 32 D CB 0.103 40.906 40.800 0.005 0.000 0.933 32 D HN 0.496 nan 8.370 nan 0.000 0.520 33 N N 1.227 119.931 118.700 0.007 0.000 2.415 33 N HA 0.217 4.957 4.740 0.001 0.000 0.250 33 N C -0.459 175.053 175.510 0.004 0.000 1.127 33 N CA 0.016 53.068 53.050 0.004 0.000 0.945 33 N CB 1.124 39.613 38.487 0.003 0.000 1.196 33 N HN 0.028 nan 8.380 nan 0.000 0.499 34 I N 2.049 122.621 120.570 0.003 0.000 2.330 34 I HA 0.139 4.309 4.170 0.001 0.000 0.289 34 I C 0.050 176.168 176.117 0.002 0.000 1.001 34 I CA -0.594 60.708 61.300 0.003 0.000 1.193 34 I CB 0.733 38.736 38.000 0.005 0.000 1.345 34 I HN 0.467 nan 8.210 nan 0.000 0.461 35 N N 4.292 122.993 118.700 0.002 0.000 2.483 35 N HA 0.142 4.883 4.740 0.001 0.000 0.269 35 N C -0.206 175.304 175.510 0.000 0.000 1.209 35 N CA -0.701 52.348 53.050 -0.001 0.000 0.969 35 N CB 0.709 39.194 38.487 -0.002 0.000 1.173 35 N HN 0.504 nan 8.380 nan 0.000 0.475 36 E N 0.383 120.579 120.200 -0.008 0.000 2.529 36 E HA 0.072 4.422 4.350 0.001 0.000 0.259 36 E C 0.888 177.477 176.600 -0.019 0.000 0.966 36 E CA 1.133 57.522 56.400 -0.019 0.000 0.937 36 E CB -0.174 29.508 29.700 -0.030 0.000 0.923 36 E HN 0.708 nan 8.360 nan 0.000 0.468 37 G N 3.371 112.157 108.800 -0.024 0.000 2.195 37 G HA2 -0.280 3.680 3.960 0.001 0.000 0.246 37 G HA3 -0.280 3.680 3.960 0.001 0.000 0.246 37 G C 0.120 175.107 174.900 0.145 0.000 0.984 37 G CA 0.330 45.436 45.100 0.009 0.000 0.633 37 G HN 0.569 nan 8.290 nan 0.000 0.525 38 Q N -0.220 119.627 119.800 0.078 0.000 2.204 38 Q HA 0.699 5.039 4.340 0.001 0.000 0.254 38 Q C 0.086 176.116 176.000 0.050 0.000 0.981 38 Q CA -0.340 55.496 55.803 0.054 0.000 0.897 38 Q CB 2.744 31.492 28.738 0.017 0.000 1.273 38 Q HN 0.864 nan 8.270 nan 0.000 0.464 39 V N -1.984 117.935 119.914 0.008 0.000 3.078 39 V HA 0.519 4.640 4.120 0.001 0.000 0.311 39 V C -1.186 174.893 176.094 -0.025 0.000 1.138 39 V CA -1.045 61.252 62.300 -0.004 0.000 1.007 39 V CB 1.902 33.711 31.823 -0.022 0.000 1.045 39 V HN 0.819 nan 8.190 nan 0.000 0.432 40 Q N 1.648 121.440 119.800 -0.013 0.000 2.307 40 Q HA 0.740 5.081 4.340 0.001 0.000 0.262 40 Q C -1.037 174.965 176.000 0.004 0.000 0.961 40 Q CA -0.665 55.132 55.803 -0.010 0.000 0.882 40 Q CB 2.035 30.775 28.738 0.003 0.000 1.264 40 Q HN 1.244 nan 8.270 nan 0.000 0.446 41 V N 1.217 121.140 119.914 0.015 0.000 2.769 41 V HA 0.680 4.801 4.120 0.001 0.000 0.312 41 V C -0.882 175.306 176.094 0.157 0.000 1.061 41 V CA -1.167 61.191 62.300 0.096 0.000 0.931 41 V CB 1.796 33.700 31.823 0.136 0.000 1.010 41 V HN 0.874 nan 8.190 nan 0.000 0.433 42 R N 2.122 122.728 120.500 0.177 0.000 2.255 42 R HA 0.502 4.842 4.340 0.001 0.000 0.326 42 R C -0.325 176.111 176.300 0.227 0.000 0.986 42 R CA -0.244 55.950 56.100 0.156 0.000 0.847 42 R CB 1.219 31.566 30.300 0.079 0.000 1.111 42 R HN 0.948 nan 8.270 nan 0.000 0.452 43 T N 5.710 120.415 114.554 0.251 0.000 2.870 43 T HA 0.119 4.470 4.350 0.001 0.000 0.300 43 T C 1.225 175.865 174.700 -0.100 0.000 0.989 43 T CA -0.073 62.116 62.100 0.149 0.000 1.139 43 T CB 0.840 69.838 68.868 0.216 0.000 0.920 43 T HN 0.575 nan 8.240 nan 0.000 0.537 44 L N 1.599 122.663 121.223 -0.265 0.000 2.433 44 L HA 0.339 4.679 4.340 0.001 0.000 0.200 44 L C -0.456 175.929 176.870 -0.808 0.000 1.059 44 L CA 0.302 54.862 54.840 -0.467 0.000 0.835 44 L CB 0.326 42.179 42.059 -0.344 0.000 1.076 44 L HN 0.577 nan 8.230 nan 0.000 0.481 45 Y N -0.295 119.866 120.300 -0.232 0.000 2.492 45 Y HA 0.607 5.157 4.550 0.001 0.000 0.346 45 Y C -0.628 175.094 175.900 -0.298 0.000 0.997 45 Y CA -0.743 57.227 58.100 -0.217 0.000 1.025 45 Y CB 1.770 40.138 38.460 -0.153 0.000 1.263 45 Y HN -0.200 nan 8.280 nan 0.000 0.454 46 L N 1.661 122.814 121.223 -0.116 0.000 2.354 46 L HA 0.632 4.973 4.340 0.001 0.000 0.269 46 L C -0.102 176.696 176.870 -0.121 0.000 1.005 46 L CA -0.886 53.840 54.840 -0.190 0.000 0.819 46 L CB 2.297 44.116 42.059 -0.400 0.000 1.311 46 L HN 0.600 nan 8.230 nan 0.000 0.423 47 S N 1.230 116.909 115.700 -0.036 0.000 2.616 47 S HA 0.717 5.187 4.470 0.001 0.000 0.277 47 S C -0.606 174.017 174.600 0.039 0.000 1.234 47 S CA -0.626 57.584 58.200 0.017 0.000 1.028 47 S CB 1.313 64.565 63.200 0.087 0.000 0.988 47 S HN 0.391 nan 8.310 nan 0.000 0.522 48 V N 1.413 121.363 119.914 0.060 0.000 2.769 48 V HA 0.842 4.962 4.120 0.001 0.000 0.312 48 V C -1.248 174.957 176.094 0.185 0.000 1.061 48 V CA -0.856 61.557 62.300 0.189 0.000 0.931 48 V CB 1.664 33.627 31.823 0.233 0.000 1.010 48 V HN 0.860 nan 8.190 nan 0.000 0.433 49 D N 2.783 123.304 120.400 0.201 0.000 2.661 49 D HA 0.517 5.157 4.640 0.001 0.000 0.228 49 D C -2.443 173.948 176.300 0.153 0.000 1.210 49 D CA -1.097 52.969 54.000 0.110 0.000 0.826 49 D CB 2.799 43.609 40.800 0.018 0.000 1.542 49 D HN 0.257 nan 8.370 nan 0.000 0.447 50 P HA -0.176 nan 4.420 nan 0.000 0.216 50 P C 1.064 178.510 177.300 0.243 0.000 1.150 50 P CA 1.052 64.329 63.100 0.295 0.000 0.837 50 P CB -0.080 31.828 31.700 0.347 0.000 0.786 51 Y N -1.797 118.591 120.300 0.147 0.000 2.483 51 Y HA -0.063 4.488 4.550 0.001 0.000 0.291 51 Y C 1.869 177.717 175.900 -0.087 0.000 1.143 51 Y CA 0.793 58.867 58.100 -0.043 0.000 1.289 51 Y CB -1.676 36.736 38.460 -0.082 0.000 0.983 51 Y HN -0.118 nan 8.280 nan 0.000 0.556 52 M N 0.207 119.448 119.600 -0.598 0.000 2.460 52 M HA -0.096 4.385 4.480 0.001 0.000 0.263 52 M C 2.180 178.271 176.300 -0.349 0.000 1.071 52 M CA 1.406 56.336 55.300 -0.616 0.000 1.096 52 M CB -0.174 32.176 32.600 -0.416 0.000 1.408 52 M HN 0.232 nan 8.290 nan 0.000 0.463 53 R N 1.111 121.651 120.500 0.067 0.000 2.120 53 R HA -0.153 4.188 4.340 0.001 0.000 0.234 53 R C 2.235 178.520 176.300 -0.024 0.000 1.123 53 R CA 2.154 58.389 56.100 0.225 0.000 0.975 53 R CB -1.183 29.332 30.300 0.359 0.000 0.866 53 R HN 0.648 nan 8.270 nan 0.000 0.446 54 C N -0.603 118.611 119.300 -0.143 0.000 2.481 54 C HA 0.270 4.731 4.460 0.001 0.000 0.275 54 C C 1.996 176.845 174.990 -0.234 0.000 1.419 54 C CA -0.194 58.724 59.018 -0.166 0.000 1.773 54 C CB -0.654 26.974 27.740 -0.186 0.000 1.862 54 C HN 0.387 nan 8.230 nan 0.000 0.530 55 R N 0.515 120.754 120.500 -0.435 0.000 2.280 55 R HA 0.144 4.484 4.340 0.001 0.000 0.207 55 R C 2.007 178.050 176.300 -0.428 0.000 1.043 55 R CA 1.011 56.712 56.100 -0.665 0.000 1.006 55 R CB -0.265 29.131 30.300 -1.507 0.000 0.885 55 R HN 0.604 nan 8.270 nan 0.000 0.467 56 M N 0.365 119.825 119.600 -0.234 0.000 2.492 56 M HA -0.007 4.473 4.480 0.001 0.000 0.262 56 M C -0.023 176.267 176.300 -0.016 0.000 1.090 56 M CA 0.550 55.848 55.300 -0.003 0.000 1.110 56 M CB 0.005 32.625 32.600 0.034 0.000 1.407 56 M HN -0.013 nan 8.290 nan 0.000 0.470 57 N N 0.788 119.457 118.700 -0.053 0.000 2.483 57 N HA 0.015 4.755 4.740 0.001 0.000 0.269 57 N C 0.573 176.064 175.510 -0.032 0.000 1.209 57 N CA -0.011 53.020 53.050 -0.032 0.000 0.969 57 N CB 0.886 39.352 38.487 -0.034 0.000 1.173 57 N HN 0.144 nan 8.380 nan 0.000 0.475 58 E N -0.340 119.849 120.200 -0.019 0.000 2.153 58 E HA -0.150 4.201 4.350 0.001 0.000 0.194 58 E C -0.546 176.038 176.600 -0.026 0.000 0.988 58 E CA 1.040 57.430 56.400 -0.016 0.000 0.811 58 E CB 0.284 29.977 29.700 -0.010 0.000 0.746 58 E HN 0.434 nan 8.360 nan 0.000 0.466 59 D N -1.206 119.175 120.400 -0.032 0.000 2.593 59 D HA 0.035 4.675 4.640 0.001 0.000 0.251 59 D C 0.550 176.818 176.300 -0.053 0.000 1.140 59 D CA -0.096 53.880 54.000 -0.039 0.000 0.855 59 D CB 1.726 42.508 40.800 -0.029 0.000 1.267 59 D HN 0.031 nan 8.370 nan 0.000 0.532 60 T N 0.785 115.296 114.554 -0.071 0.000 2.951 60 T HA 0.202 4.552 4.350 0.001 0.000 0.268 60 T C 1.451 176.105 174.700 -0.076 0.000 1.073 60 T CA 1.194 63.240 62.100 -0.090 0.000 1.134 60 T CB 0.114 68.918 68.868 -0.108 0.000 0.884 60 T HN 0.668 nan 8.240 nan 0.000 0.479 61 G N -0.476 108.287 108.800 -0.060 0.000 2.278 61 G HA2 -0.121 3.839 3.960 0.001 0.000 0.210 61 G HA3 -0.121 3.839 3.960 0.001 0.000 0.210 61 G C 0.244 175.111 174.900 -0.056 0.000 1.000 61 G CA 0.201 45.276 45.100 -0.042 0.000 0.635 61 G HN 0.881 nan 8.290 nan 0.000 0.495 62 T N -0.830 113.672 114.554 -0.088 0.000 2.754 62 T HA 0.521 4.871 4.350 0.001 0.000 0.296 62 T C -0.092 174.480 174.700 -0.214 0.000 1.205 62 T CA 0.450 62.462 62.100 -0.146 0.000 1.009 62 T CB 1.322 70.119 68.868 -0.120 0.000 1.368 62 T HN -0.073 nan 8.240 nan 0.000 0.509 63 D N 0.081 120.235 120.400 -0.411 0.000 2.249 63 D HA 0.056 4.696 4.640 0.001 0.000 0.205 63 D C 1.238 177.319 176.300 -0.365 0.000 0.962 63 D CA 1.044 54.790 54.000 -0.423 0.000 0.860 63 D CB -0.086 40.384 40.800 -0.550 0.000 0.955 63 D HN 0.469 nan 8.370 nan 0.000 0.505 64 Y N 0.762 121.042 120.300 -0.033 0.000 2.509 64 Y HA 0.152 4.703 4.550 0.001 0.000 0.293 64 Y C 1.196 177.083 175.900 -0.022 0.000 1.133 64 Y CA -0.167 57.917 58.100 -0.028 0.000 1.283 64 Y CB -0.537 37.895 38.460 -0.047 0.000 1.001 64 Y HN 0.029 nan 8.280 nan 0.000 0.555 65 I N -2.166 118.430 120.570 0.043 0.000 2.607 65 I HA 0.544 4.715 4.170 0.001 0.000 0.290 65 I C -0.405 175.694 176.117 -0.029 0.000 1.129 65 I CA -1.093 60.221 61.300 0.023 0.000 1.042 65 I CB 2.265 40.260 38.000 -0.009 0.000 1.242 65 I HN -0.109 nan 8.210 nan 0.000 0.421 66 T N 2.919 117.464 114.554 -0.015 0.000 2.922 66 T HA 0.627 4.977 4.350 0.001 0.000 0.285 66 T C -2.476 172.171 174.700 -0.089 0.000 1.005 66 T CA -1.809 60.267 62.100 -0.040 0.000 1.061 66 T CB 1.320 70.182 68.868 -0.010 0.000 1.007 66 T HN 0.571 nan 8.240 nan 0.000 0.502 67 P HA 0.144 nan 4.420 nan 0.000 0.275 67 P C -0.352 176.955 177.300 0.010 0.000 1.228 67 P CA -0.578 62.465 63.100 -0.094 0.000 0.786 67 P CB 0.517 32.189 31.700 -0.047 0.000 0.927 68 W N 1.700 122.970 121.300 -0.049 0.000 2.184 68 W HA 0.219 4.879 4.660 0.001 0.000 0.338 68 W C 0.709 177.187 176.519 -0.068 0.000 1.257 68 W CA 0.035 57.337 57.345 -0.072 0.000 1.243 68 W CB -0.111 29.282 29.460 -0.113 0.000 1.122 68 W HN 0.366 nan 8.180 nan 0.000 0.585 69 Q N 1.578 121.478 119.800 0.167 0.000 2.282 69 Q HA 0.387 4.727 4.340 0.001 0.000 0.260 69 Q C -0.252 175.759 176.000 0.019 0.000 0.964 69 Q CA -1.047 54.795 55.803 0.065 0.000 0.880 69 Q CB 1.966 30.726 28.738 0.037 0.000 1.286 69 Q HN 0.242 nan 8.270 nan 0.000 0.445 70 L N 1.527 122.753 121.223 0.005 0.000 2.490 70 L HA -0.070 4.271 4.340 0.001 0.000 0.274 70 L C 0.641 177.498 176.870 -0.023 0.000 1.201 70 L CA 0.486 55.315 54.840 -0.018 0.000 0.869 70 L CB 0.272 42.321 42.059 -0.016 0.000 1.123 70 L HN 0.901 nan 8.230 nan 0.000 0.484 71 S N 0.042 115.721 115.700 -0.035 0.000 3.127 71 S HA -0.181 4.290 4.470 0.001 0.000 0.281 71 S C 0.156 174.735 174.600 -0.035 0.000 1.293 71 S CA 0.872 59.054 58.200 -0.030 0.000 1.156 71 S CB -0.934 62.256 63.200 -0.018 0.000 1.389 71 S HN 0.739 nan 8.310 nan 0.000 0.672 72 Q N 0.174 119.945 119.800 -0.048 0.000 2.248 72 Q HA 0.589 4.929 4.340 0.001 0.000 0.263 72 Q C 0.231 176.168 176.000 -0.106 0.000 1.007 72 Q CA -0.524 55.246 55.803 -0.055 0.000 0.877 72 Q CB 1.885 30.600 28.738 -0.037 0.000 1.315 72 Q HN 0.275 nan 8.270 nan 0.000 0.454 73 V N 1.977 121.832 119.914 -0.098 0.000 2.763 73 V HA 0.030 4.151 4.120 0.001 0.000 0.306 73 V C -0.082 175.828 176.094 -0.307 0.000 1.059 73 V CA 0.125 62.341 62.300 -0.141 0.000 1.138 73 V CB 0.789 32.573 31.823 -0.064 0.000 0.940 73 V HN 0.504 nan 8.190 nan 0.000 0.489 74 V N 6.474 126.056 119.914 -0.553 0.000 2.953 74 V HA 0.479 4.600 4.120 0.001 0.000 0.304 74 V C -0.090 175.435 176.094 -0.948 0.000 1.073 74 V CA -0.250 61.322 62.300 -1.213 0.000 1.064 74 V CB 1.672 32.333 31.823 -1.937 0.000 1.047 74 V HN 1.132 nan 8.190 nan 0.000 0.478 75 D N 0.288 120.215 120.400 -0.789 0.000 2.583 75 D HA 0.785 5.426 4.640 0.001 0.000 0.248 75 D C -0.256 176.190 176.300 0.244 0.000 1.209 75 D CA -0.131 53.795 54.000 -0.123 0.000 0.848 75 D CB 1.976 42.900 40.800 0.207 0.000 1.431 75 D HN 0.906 nan 8.370 nan 0.000 0.436 76 G N -1.533 107.586 108.800 0.532 0.000 2.341 76 G HA2 0.542 4.503 3.960 0.001 0.000 0.299 76 G HA3 0.542 4.503 3.960 0.001 0.000 0.299 76 G C -0.509 174.680 174.900 0.482 0.000 1.274 76 G CA -0.341 45.096 45.100 0.562 0.000 0.853 76 G HN 0.690 nan 8.290 nan 0.000 0.493 77 G N -0.820 108.186 108.800 0.343 0.000 2.340 77 G HA2 0.608 4.568 3.960 0.001 0.000 0.245 77 G HA3 0.608 4.568 3.960 0.001 0.000 0.245 77 G C 0.387 175.414 174.900 0.213 0.000 1.294 77 G CA 1.001 46.252 45.100 0.252 0.000 0.896 77 G HN 1.557 nan 8.290 nan 0.000 0.522 78 G N 0.249 109.146 108.800 0.161 0.000 2.692 78 G HA2 0.579 4.539 3.960 0.001 0.000 0.291 78 G HA3 0.579 4.539 3.960 0.001 0.000 0.291 78 G C -1.466 173.134 174.900 -0.499 0.000 1.423 78 G CA -0.713 44.211 45.100 -0.293 0.000 0.843 78 G HN 0.537 nan 8.290 nan 0.000 0.486 79 I N 0.227 120.334 120.570 -0.771 0.000 2.686 79 I HA 0.772 4.942 4.170 0.001 0.000 0.295 79 I C 0.423 176.134 176.117 -0.676 0.000 1.114 79 I CA -0.375 60.637 61.300 -0.480 0.000 1.038 79 I CB 1.535 39.529 38.000 -0.010 0.000 1.238 79 I HN 0.901 nan 8.210 nan 0.000 0.420 80 G N 4.983 113.616 108.800 -0.279 0.000 2.663 80 G HA2 0.667 4.627 3.960 0.001 0.000 0.299 80 G HA3 0.667 4.627 3.960 0.001 0.000 0.299 80 G C -1.992 173.088 174.900 0.299 0.000 1.372 80 G CA -0.493 44.649 45.100 0.070 0.000 0.781 80 G HN 0.480 nan 8.290 nan 0.000 0.491 81 I N 0.125 120.824 120.570 0.215 0.000 2.530 81 I HA 0.555 4.725 4.170 0.001 0.000 0.297 81 I C -0.403 175.722 176.117 0.013 0.000 1.011 81 I CA -1.356 59.945 61.300 0.003 0.000 1.107 81 I CB 1.544 39.487 38.000 -0.095 0.000 1.285 81 I HN 0.347 nan 8.210 nan 0.000 0.436 82 I N 7.189 127.717 120.570 -0.071 0.000 2.471 82 I HA 0.109 4.279 4.170 0.001 0.000 0.286 82 I C 0.858 176.948 176.117 -0.045 0.000 1.079 82 I CA 0.211 61.493 61.300 -0.030 0.000 1.398 82 I CB 0.905 38.878 38.000 -0.045 0.000 1.403 82 I HN 0.707 nan 8.210 nan 0.000 0.530 83 E N 4.214 124.408 120.200 -0.011 0.000 2.307 83 E HA 0.100 4.450 4.350 0.001 0.000 0.195 83 E C 0.178 176.773 176.600 -0.010 0.000 0.975 83 E CA 0.317 56.710 56.400 -0.011 0.000 0.878 83 E CB 0.820 30.524 29.700 0.007 0.000 0.845 83 E HN 0.587 nan 8.360 nan 0.000 0.488 84 E N 0.454 120.651 120.200 -0.005 0.000 2.354 84 E HA 0.254 4.605 4.350 0.001 0.000 0.283 84 E C -1.826 174.776 176.600 0.004 0.000 0.938 84 E CA -0.296 56.104 56.400 -0.001 0.000 0.777 84 E CB 2.118 31.820 29.700 0.003 0.000 1.222 84 E HN -0.050 nan 8.360 nan 0.000 0.423 85 S N 3.129 118.835 115.700 0.011 0.000 2.538 85 S HA 0.482 4.952 4.470 0.001 0.000 0.288 85 S C -0.718 173.903 174.600 0.035 0.000 1.108 85 S CA -0.564 57.653 58.200 0.029 0.000 0.971 85 S CB 1.087 64.308 63.200 0.035 0.000 1.041 85 S HN 0.501 nan 8.310 nan 0.000 0.483 86 K N 2.660 123.090 120.400 0.049 0.000 2.792 86 K HA 0.149 4.469 4.320 0.001 0.000 0.207 86 K C -0.650 175.972 176.600 0.038 0.000 1.103 86 K CA -0.385 55.919 56.287 0.029 0.000 1.048 86 K CB 0.347 32.855 32.500 0.013 0.000 0.777 86 K HN 0.644 nan 8.250 nan 0.000 0.468 87 H N 1.257 120.320 119.070 -0.012 0.000 2.511 87 H HA 0.069 4.625 4.556 0.001 0.000 0.328 87 H C 0.840 176.164 175.328 -0.008 0.000 1.044 87 H CA 0.121 56.163 56.048 -0.011 0.000 1.212 87 H CB 1.549 31.303 29.762 -0.012 0.000 1.428 87 H HN 0.185 nan 8.280 nan 0.000 0.483 88 T N 1.173 115.578 114.554 -0.248 0.000 3.025 88 T HA -0.157 4.193 4.350 0.001 0.000 0.270 88 T C 1.014 175.748 174.700 0.058 0.000 1.126 88 T CA 1.199 63.252 62.100 -0.079 0.000 1.105 88 T CB 0.047 68.841 68.868 -0.123 0.000 0.884 88 T HN 0.371 nan 8.240 nan 0.000 0.522 89 N N -0.122 118.749 118.700 0.285 0.000 2.235 89 N HA 0.389 5.129 4.740 0.001 0.000 0.231 89 N C -0.958 174.656 175.510 0.174 0.000 1.177 89 N CA -0.278 52.914 53.050 0.237 0.000 0.874 89 N CB 0.198 38.824 38.487 0.232 0.000 1.097 89 N HN 0.426 nan 8.380 nan 0.000 0.518 90 L N -0.344 120.985 121.223 0.177 0.000 2.401 90 L HA 0.554 4.894 4.340 0.001 0.000 0.266 90 L C -0.486 176.409 176.870 0.041 0.000 0.991 90 L CA -0.570 54.298 54.840 0.046 0.000 0.818 90 L CB 2.442 44.474 42.059 -0.045 0.000 1.321 90 L HN -0.126 nan 8.230 nan 0.000 0.413 91 T N 0.688 115.247 114.554 0.008 0.000 2.908 91 T HA 0.279 4.629 4.350 0.001 0.000 0.290 91 T C -0.534 174.146 174.700 -0.033 0.000 1.034 91 T CA -0.777 61.320 62.100 -0.004 0.000 1.010 91 T CB 2.041 70.907 68.868 -0.003 0.000 1.068 91 T HN 0.393 nan 8.240 nan 0.000 0.481 92 K N 0.812 121.193 120.400 -0.032 0.000 2.511 92 K HA 0.261 4.582 4.320 0.001 0.000 0.280 92 K C 1.294 177.840 176.600 -0.090 0.000 1.008 92 K CA 1.413 57.669 56.287 -0.052 0.000 1.050 92 K CB -0.370 32.110 32.500 -0.033 0.000 0.889 92 K HN 0.921 nan 8.250 nan 0.000 0.484 93 G N 2.981 111.686 108.800 -0.158 0.000 2.217 93 G HA2 -0.213 3.747 3.960 0.001 0.000 0.246 93 G HA3 -0.213 3.747 3.960 0.001 0.000 0.246 93 G C -0.302 174.331 174.900 -0.446 0.000 0.990 93 G CA 0.121 45.060 45.100 -0.268 0.000 0.627 93 G HN 0.718 nan 8.290 nan 0.000 0.522 94 D N 0.297 120.529 120.400 -0.281 0.000 2.399 94 D HA 0.490 5.130 4.640 0.001 0.000 0.241 94 D C 0.286 176.357 176.300 -0.382 0.000 1.133 94 D CA 0.348 54.212 54.000 -0.227 0.000 0.890 94 D CB 0.279 41.034 40.800 -0.076 0.000 1.201 94 D HN 0.094 nan 8.370 nan 0.000 0.432 95 F N 0.571 120.560 119.950 0.065 0.000 2.421 95 F HA 0.415 4.943 4.527 0.001 0.000 0.337 95 F C 0.544 176.385 175.800 0.068 0.000 1.105 95 F CA -0.744 57.303 58.000 0.079 0.000 1.049 95 F CB 1.300 40.352 39.000 0.086 0.000 1.139 95 F HN -0.006 nan 8.300 nan 0.000 0.479 96 V N -0.743 119.342 119.914 0.285 0.000 3.159 96 V HA 0.873 4.994 4.120 0.001 0.000 0.308 96 V C -0.717 175.570 176.094 0.322 0.000 1.190 96 V CA -0.637 61.806 62.300 0.238 0.000 1.037 96 V CB 1.547 33.513 31.823 0.238 0.000 1.060 96 V HN 0.747 nan 8.190 nan 0.000 0.437 97 T N 0.358 115.078 114.554 0.277 0.000 2.883 97 T HA 0.810 5.161 4.350 0.001 0.000 0.296 97 T C -0.964 173.982 174.700 0.410 0.000 1.117 97 T CA 0.191 62.486 62.100 0.324 0.000 1.006 97 T CB 1.884 70.825 68.868 0.122 0.000 1.191 97 T HN 1.644 nan 8.240 nan 0.000 0.508 98 S N 0.864 116.879 115.700 0.525 0.000 2.547 98 S HA 0.504 4.975 4.470 0.001 0.000 0.270 98 S C -0.281 174.607 174.600 0.479 0.000 1.150 98 S CA -0.671 57.780 58.200 0.417 0.000 0.850 98 S CB 0.849 64.306 63.200 0.428 0.000 1.118 98 S HN 0.703 nan 8.310 nan 0.000 0.461 99 F N 1.295 121.240 119.950 -0.009 0.000 2.780 99 F HA 0.156 4.683 4.527 0.001 0.000 0.299 99 F C 0.068 175.672 175.800 -0.326 0.000 1.146 99 F CA 0.132 57.988 58.000 -0.240 0.000 1.428 99 F CB 0.294 38.928 39.000 -0.610 0.000 1.115 99 F HN 0.573 nan 8.300 nan 0.000 0.583 100 Y N -1.229 119.340 120.300 0.447 0.000 2.669 100 Y HA 0.118 4.669 4.550 0.001 0.000 0.302 100 Y C -0.011 176.072 175.900 0.306 0.000 1.000 100 Y CA -1.335 56.965 58.100 0.333 0.000 1.222 100 Y CB -0.529 38.061 38.460 0.217 0.000 1.209 100 Y HN 0.043 nan 8.280 nan 0.000 0.571 101 W N 4.957 126.445 121.300 0.312 0.000 2.356 101 W HA 0.267 4.928 4.660 0.000 0.000 0.311 101 W C -2.768 173.921 176.519 0.284 0.000 1.328 101 W CA -2.433 55.071 57.345 0.264 0.000 1.251 101 W CB 1.212 30.820 29.460 0.247 0.000 1.280 101 W HN 0.181 nan 8.180 nan 0.000 0.524 102 P HA -0.087 nan 4.420 nan 0.000 0.271 102 P C -0.564 177.052 177.300 0.526 0.000 1.218 102 P CA 0.301 63.559 63.100 0.264 0.000 0.780 102 P CB 0.318 32.069 31.700 0.085 0.000 0.901 103 W N 3.793 125.154 121.300 0.103 0.000 2.110 103 W HA 0.321 4.981 4.660 0.000 0.000 0.450 103 W C 0.533 177.082 176.519 0.049 0.000 0.893 103 W CA 0.496 57.877 57.345 0.061 0.000 1.688 103 W CB -1.064 28.352 29.460 -0.072 0.000 1.779 103 W HN 0.358 nan 8.180 nan 0.000 0.300 104 Q N 0.191 120.168 119.800 0.295 0.000 2.391 104 Q HA 0.161 4.501 4.340 0.001 0.000 0.279 104 Q C 1.129 177.234 176.000 0.175 0.000 1.028 104 Q CA -0.127 55.783 55.803 0.178 0.000 0.836 104 Q CB 1.747 30.566 28.738 0.135 0.000 1.414 104 Q HN 0.210 nan 8.270 nan 0.000 0.397 105 T N -0.029 114.587 114.554 0.103 0.000 2.777 105 T HA 0.117 4.467 4.350 0.001 0.000 0.266 105 T C 0.219 174.987 174.700 0.114 0.000 1.040 105 T CA 0.874 63.025 62.100 0.085 0.000 1.141 105 T CB 0.094 68.985 68.868 0.038 0.000 0.868 105 T HN 0.411 nan 8.240 nan 0.000 0.444 106 K N 0.322 120.780 120.400 0.097 0.000 2.426 106 K HA 0.716 5.036 4.320 0.001 0.000 0.251 106 K C -1.739 174.899 176.600 0.063 0.000 0.941 106 K CA -0.897 55.445 56.287 0.092 0.000 0.808 106 K CB 3.193 35.728 32.500 0.059 0.000 1.265 106 K HN 0.021 nan 8.250 nan 0.000 0.432 107 V N 2.207 122.140 119.914 0.031 0.000 3.087 107 V HA 0.427 4.547 4.120 0.001 0.000 0.306 107 V C -1.051 175.005 176.094 -0.063 0.000 1.187 107 V CA -1.077 61.203 62.300 -0.033 0.000 0.999 107 V CB 2.220 33.970 31.823 -0.121 0.000 1.049 107 V HN 0.616 nan 8.190 nan 0.000 0.431 108 I N 4.182 124.716 120.570 -0.059 0.000 2.339 108 I HA 0.566 4.736 4.170 0.001 0.000 0.290 108 I C -0.342 175.723 176.117 -0.087 0.000 0.994 108 I CA -0.215 61.052 61.300 -0.056 0.000 1.191 108 I CB 1.057 39.041 38.000 -0.027 0.000 1.343 108 I HN 0.408 nan 8.210 nan 0.000 0.458 109 L N 4.149 125.306 121.223 -0.109 0.000 2.333 109 L HA 0.452 4.792 4.340 0.001 0.000 0.263 109 L C -0.123 176.703 176.870 -0.075 0.000 1.014 109 L CA -0.993 53.771 54.840 -0.125 0.000 0.820 109 L CB 2.468 44.390 42.059 -0.229 0.000 1.352 109 L HN 0.426 nan 8.230 nan 0.000 0.421 110 D N 0.912 121.280 120.400 -0.054 0.000 2.371 110 D HA 0.075 4.715 4.640 0.001 0.000 0.256 110 D C 1.129 177.411 176.300 -0.031 0.000 1.193 110 D CA 0.269 54.264 54.000 -0.008 0.000 0.881 110 D CB 2.054 42.853 40.800 -0.001 0.000 1.143 110 D HN 0.666 nan 8.370 nan 0.000 0.473 111 G N 4.301 113.099 108.800 -0.002 0.000 2.475 111 G HA2 -0.310 3.650 3.960 0.001 0.000 0.220 111 G HA3 -0.310 3.650 3.960 0.001 0.000 0.220 111 G C 1.333 176.066 174.900 -0.279 0.000 1.125 111 G CA 0.226 45.170 45.100 -0.261 0.000 0.755 111 G HN 0.534 nan 8.290 nan 0.000 0.565 112 N N 0.837 119.516 118.700 -0.035 0.000 2.453 112 N HA -0.088 4.652 4.740 0.001 0.000 0.183 112 N C 2.318 177.818 175.510 -0.017 0.000 1.041 112 N CA 1.247 54.302 53.050 0.008 0.000 0.900 112 N CB -0.089 38.447 38.487 0.081 0.000 0.961 112 N HN 0.483 nan 8.380 nan 0.000 0.443 113 S N -0.563 115.122 115.700 -0.024 0.000 2.593 113 S HA 0.182 4.653 4.470 0.001 0.000 0.217 113 S C 0.645 175.249 174.600 0.007 0.000 0.966 113 S CA -0.249 57.954 58.200 0.006 0.000 0.914 113 S CB -0.090 63.115 63.200 0.009 0.000 0.776 113 S HN 0.070 nan 8.310 nan 0.000 0.523 114 L N 1.091 122.292 121.223 -0.038 0.000 2.319 114 L HA 0.632 4.973 4.340 0.001 0.000 0.267 114 L C -0.201 176.659 176.870 -0.017 0.000 1.011 114 L CA -0.752 54.083 54.840 -0.009 0.000 0.818 114 L CB 1.600 43.633 42.059 -0.043 0.000 1.316 114 L HN 0.114 nan 8.230 nan 0.000 0.432 115 E N 1.700 121.911 120.200 0.020 0.000 2.210 115 E HA 0.255 4.605 4.350 0.001 0.000 0.266 115 E C -1.215 175.383 176.600 -0.003 0.000 0.883 115 E CA -0.759 55.633 56.400 -0.012 0.000 0.761 115 E CB 2.941 32.620 29.700 -0.034 0.000 1.156 115 E HN 0.338 nan 8.360 nan 0.000 0.412 116 K N 2.424 122.815 120.400 -0.014 0.000 2.276 116 K HA 0.231 4.552 4.320 0.001 0.000 0.283 116 K C 0.005 176.582 176.600 -0.038 0.000 1.044 116 K CA -0.375 55.913 56.287 0.003 0.000 0.944 116 K CB 0.751 33.258 32.500 0.011 0.000 1.012 116 K HN 0.369 nan 8.250 nan 0.000 0.472 117 V N 0.355 120.238 119.914 -0.051 0.000 2.834 117 V HA 0.415 4.535 4.120 0.001 0.000 0.313 117 V C -0.523 175.583 176.094 0.020 0.000 1.060 117 V CA -0.838 61.339 62.300 -0.205 0.000 0.989 117 V CB 1.729 33.165 31.823 -0.645 0.000 1.041 117 V HN 0.781 nan 8.190 nan 0.000 0.459 118 D N 2.696 123.148 120.400 0.088 0.000 2.472 118 D HA 0.492 5.132 4.640 0.001 0.000 0.234 118 D C -1.861 174.648 176.300 0.348 0.000 1.088 118 D CA -2.182 51.947 54.000 0.215 0.000 0.882 118 D CB 1.888 42.795 40.800 0.178 0.000 1.037 118 D HN 0.341 nan 8.370 nan 0.000 0.520 119 P HA -0.217 nan 4.420 nan 0.000 0.217 119 P C 1.197 178.565 177.300 0.112 0.000 1.148 119 P CA 1.329 64.528 63.100 0.166 0.000 0.828 119 P CB 0.205 31.912 31.700 0.012 0.000 0.783 120 Q N -0.339 119.537 119.800 0.127 0.000 2.291 120 Q HA -0.131 4.209 4.340 0.001 0.000 0.206 120 Q C 1.763 177.835 176.000 0.120 0.000 0.976 120 Q CA 1.487 57.352 55.803 0.103 0.000 0.875 120 Q CB -1.651 27.142 28.738 0.090 0.000 0.927 120 Q HN 0.237 nan 8.270 nan 0.000 0.450 121 L N 0.482 121.800 121.223 0.157 0.000 2.275 121 L HA -0.027 4.313 4.340 0.001 0.000 0.215 121 L C 1.362 178.281 176.870 0.081 0.000 1.119 121 L CA 0.873 55.800 54.840 0.146 0.000 0.790 121 L CB -0.091 42.112 42.059 0.239 0.000 0.919 121 L HN 0.403 nan 8.230 nan 0.000 0.443 122 V N -5.932 113.961 119.914 -0.035 0.000 3.159 122 V HA 0.277 4.397 4.120 0.001 0.000 0.333 122 V C -0.006 176.183 176.094 0.158 0.000 1.424 122 V CA -0.469 61.780 62.300 -0.085 0.000 1.125 122 V CB 0.104 31.579 31.823 -0.580 0.000 1.075 122 V HN 0.231 nan 8.190 nan 0.000 0.482 123 D N 1.656 122.189 120.400 0.221 0.000 2.751 123 D HA -0.165 4.476 4.640 0.001 0.000 0.233 123 D C 1.542 177.883 176.300 0.069 0.000 1.149 123 D CA 2.002 56.125 54.000 0.205 0.000 0.682 123 D CB -1.444 39.568 40.800 0.353 0.000 1.068 123 D HN 1.376 nan 8.370 nan 0.000 0.429 124 G N -0.591 108.174 108.800 -0.058 0.000 2.179 124 G HA2 -0.357 3.603 3.960 0.001 0.000 0.260 124 G HA3 -0.357 3.603 3.960 0.001 0.000 0.260 124 G C 0.181 174.860 174.900 -0.369 0.000 0.977 124 G CA 0.309 45.287 45.100 -0.204 0.000 0.641 124 G HN 0.636 nan 8.290 nan 0.000 0.533 125 H N 1.107 119.895 119.070 -0.470 0.000 2.982 125 H HA 0.348 4.904 4.556 0.001 0.000 0.261 125 H C 1.923 176.805 175.328 -0.743 0.000 1.603 125 H CA 0.110 55.684 56.048 -0.789 0.000 1.398 125 H CB 0.034 28.820 29.762 -1.627 0.000 1.693 125 H HN 0.278 nan 8.280 nan 0.000 0.535 126 L N 1.390 122.381 121.223 -0.387 0.000 2.187 126 L HA -0.216 4.124 4.340 0.001 0.000 0.213 126 L C 2.496 179.255 176.870 -0.184 0.000 1.100 126 L CA 1.327 56.067 54.840 -0.168 0.000 0.765 126 L CB -0.355 41.687 42.059 -0.029 0.000 0.904 126 L HN 0.465 nan 8.230 nan 0.000 0.437 127 S N -1.488 113.896 115.700 -0.526 0.000 2.474 127 S HA -0.164 4.307 4.470 0.001 0.000 0.235 127 S C 1.862 176.399 174.600 -0.105 0.000 0.997 127 S CA 0.507 58.425 58.200 -0.470 0.000 0.949 127 S CB -0.528 62.177 63.200 -0.825 0.000 0.766 127 S HN 0.334 nan 8.310 nan 0.000 0.517 128 Y N 0.888 120.992 120.300 -0.327 0.000 2.403 128 Y HA 0.141 4.691 4.550 0.001 0.000 0.291 128 Y C 1.535 177.288 175.900 -0.245 0.000 1.143 128 Y CA -0.745 57.141 58.100 -0.356 0.000 1.257 128 Y CB -1.132 36.998 38.460 -0.550 0.000 0.984 128 Y HN 0.291 nan 8.280 nan 0.000 0.550 129 F N -0.806 119.167 119.950 0.038 0.000 2.604 129 F HA -0.056 4.471 4.527 0.001 0.000 0.298 129 F C 1.705 177.523 175.800 0.030 0.000 1.131 129 F CA 0.745 58.764 58.000 0.033 0.000 1.457 129 F CB -0.535 38.488 39.000 0.037 0.000 1.095 129 F HN -0.032 nan 8.300 nan 0.000 0.574 130 L N -1.702 119.621 121.223 0.167 0.000 2.607 130 L HA 0.315 4.655 4.340 0.001 0.000 0.228 130 L C 1.555 178.450 176.870 0.043 0.000 1.123 130 L CA 0.291 55.188 54.840 0.095 0.000 0.890 130 L CB -0.388 41.705 42.059 0.055 0.000 1.103 130 L HN 0.176 nan 8.230 nan 0.000 0.468 131 G N -1.007 107.804 108.800 0.020 0.000 3.190 131 G HA2 0.328 4.289 3.960 0.001 0.000 0.191 131 G HA3 0.328 4.289 3.960 0.001 0.000 0.191 131 G C 0.985 175.841 174.900 -0.073 0.000 1.523 131 G CA 0.487 45.564 45.100 -0.038 0.000 0.842 131 G HN -0.038 nan 8.290 nan 0.000 0.782 132 A N -0.238 122.479 122.820 -0.171 0.000 1.972 132 A HA 0.166 4.486 4.320 0.001 0.000 0.219 132 A C 1.329 178.843 177.584 -0.117 0.000 1.169 132 A CA 1.136 53.067 52.037 -0.178 0.000 0.635 132 A CB -0.331 18.480 19.000 -0.316 0.000 0.810 132 A HN 0.286 nan 8.150 nan 0.000 0.446 133 I N -0.298 120.196 120.570 -0.127 0.000 3.478 133 I HA 0.370 4.540 4.170 0.001 0.000 0.347 133 I C 0.760 176.936 176.117 0.098 0.000 1.443 133 I CA 0.381 61.660 61.300 -0.034 0.000 1.097 133 I CB -1.116 36.803 38.000 -0.135 0.000 1.598 133 I HN 0.223 nan 8.210 nan 0.000 0.474 134 G N 0.417 109.253 108.800 0.059 0.000 2.772 134 G HA2 0.267 4.227 3.960 0.001 0.000 0.284 134 G HA3 0.267 4.227 3.960 0.001 0.000 0.284 134 G C 0.528 175.426 174.900 -0.003 0.000 1.217 134 G CA -0.269 44.886 45.100 0.093 0.000 0.831 134 G HN -0.039 nan 8.290 nan 0.000 0.523 135 M N 0.486 120.074 119.600 -0.021 0.000 2.080 135 M HA -0.006 4.475 4.480 0.001 0.000 0.260 135 M C -0.632 175.638 176.300 -0.051 0.000 1.068 135 M CA 2.026 57.266 55.300 -0.100 0.000 1.109 135 M CB -1.453 31.035 32.600 -0.186 0.000 1.342 135 M HN 0.194 nan 8.290 nan 0.000 0.405 136 P HA -0.042 nan 4.420 nan 0.000 0.216 136 P C 1.432 178.744 177.300 0.019 0.000 1.153 136 P CA 1.999 65.113 63.100 0.024 0.000 0.848 136 P CB -0.545 31.165 31.700 0.017 0.000 0.787 137 G N -0.444 108.351 108.800 -0.009 0.000 2.422 137 G HA2 -0.192 3.769 3.960 0.001 0.000 0.218 137 G HA3 -0.192 3.769 3.960 0.001 0.000 0.218 137 G C 1.497 176.416 174.900 0.032 0.000 1.140 137 G CA 0.379 45.480 45.100 0.000 0.000 0.775 137 G HN 0.210 nan 8.290 nan 0.000 0.545 138 L N 0.432 121.653 121.223 -0.003 0.000 2.093 138 L HA -0.073 4.267 4.340 0.001 0.000 0.208 138 L C 3.180 180.098 176.870 0.079 0.000 1.085 138 L CA 1.440 56.270 54.840 -0.016 0.000 0.755 138 L CB -0.615 41.309 42.059 -0.225 0.000 0.904 138 L HN 0.165 nan 8.230 nan 0.000 0.435 139 T N -1.096 113.525 114.554 0.112 0.000 2.746 139 T HA -0.171 4.179 4.350 0.001 0.000 0.267 139 T C 2.144 177.014 174.700 0.283 0.000 1.039 139 T CA 1.709 63.984 62.100 0.293 0.000 1.142 139 T CB -0.092 68.934 68.868 0.265 0.000 0.866 139 T HN 0.257 nan 8.240 nan 0.000 0.444 140 S N 1.124 116.938 115.700 0.191 0.000 2.355 140 S HA -0.018 4.453 4.470 0.001 0.000 0.222 140 S C 1.922 176.570 174.600 0.080 0.000 1.031 140 S CA 0.682 58.960 58.200 0.131 0.000 0.993 140 S CB -0.461 62.666 63.200 -0.121 0.000 0.859 140 S HN 0.264 nan 8.310 nan 0.000 0.453 141 L N 2.018 123.291 121.223 0.083 0.000 1.994 141 L HA 0.033 4.374 4.340 0.001 0.000 0.208 141 L C 1.946 178.842 176.870 0.045 0.000 1.071 141 L CA 1.694 56.599 54.840 0.108 0.000 0.745 141 L CB -0.665 41.495 42.059 0.169 0.000 0.892 141 L HN 0.285 nan 8.230 nan 0.000 0.431 142 I N -0.545 120.055 120.570 0.051 0.000 2.315 142 I HA -0.189 3.982 4.170 0.001 0.000 0.248 142 I C 2.473 178.419 176.117 -0.286 0.000 1.117 142 I CA 1.150 62.445 61.300 -0.008 0.000 1.404 142 I CB -1.124 36.977 38.000 0.167 0.000 1.071 142 I HN 0.439 nan 8.210 nan 0.000 0.419 143 G N 1.357 109.847 108.800 -0.516 0.000 2.440 143 G HA2 -0.223 3.738 3.960 0.001 0.000 0.218 143 G HA3 -0.223 3.738 3.960 0.001 0.000 0.218 143 G C 1.701 176.262 174.900 -0.565 0.000 1.154 143 G CA 0.736 45.084 45.100 -1.254 0.000 0.767 143 G HN 0.312 nan 8.290 nan 0.000 0.552 144 I N 0.141 120.587 120.570 -0.206 0.000 2.252 144 I HA -0.183 3.987 4.170 0.001 0.000 0.245 144 I C 3.048 179.075 176.117 -0.150 0.000 1.102 144 I CA 1.144 62.381 61.300 -0.105 0.000 1.385 144 I CB -0.229 37.762 38.000 -0.015 0.000 1.064 144 I HN 0.225 nan 8.210 nan 0.000 0.414 145 Q N 0.202 119.925 119.800 -0.129 0.000 2.124 145 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 145 Q C 2.017 177.902 176.000 -0.193 0.000 0.977 145 Q CA 1.168 56.901 55.803 -0.117 0.000 0.850 145 Q CB 0.030 28.739 28.738 -0.048 0.000 0.901 145 Q HN 0.449 nan 8.270 nan 0.000 0.429 146 E N -0.003 120.053 120.200 -0.240 0.000 2.190 146 E HA -0.029 4.321 4.350 0.001 0.000 0.191 146 E C 1.332 177.788 176.600 -0.240 0.000 0.978 146 E CA 0.711 56.980 56.400 -0.219 0.000 0.839 146 E CB 0.363 29.939 29.700 -0.207 0.000 0.787 146 E HN 0.153 nan 8.360 nan 0.000 0.473 147 K N -0.528 119.708 120.400 -0.273 0.000 2.402 147 K HA 0.207 4.527 4.320 0.001 0.000 0.203 147 K C 1.697 178.237 176.600 -0.101 0.000 1.077 147 K CA 0.480 56.677 56.287 -0.150 0.000 1.051 147 K CB 1.015 33.427 32.500 -0.148 0.000 0.907 147 K HN 0.086 nan 8.250 nan 0.000 0.554 148 G N 0.463 109.151 108.800 -0.187 0.000 2.494 148 G HA2 -0.147 3.813 3.960 0.001 0.000 0.216 148 G HA3 -0.147 3.813 3.960 0.001 0.000 0.216 148 G C 0.230 175.089 174.900 -0.067 0.000 1.140 148 G CA 0.066 45.119 45.100 -0.079 0.000 0.801 148 G HN 0.460 nan 8.290 nan 0.000 0.536 149 H N -0.506 118.427 119.070 -0.228 0.000 2.756 149 H HA -0.127 4.429 4.556 0.001 0.000 0.315 149 H C -0.082 175.186 175.328 -0.100 0.000 1.210 149 H CA 0.807 56.724 56.048 -0.218 0.000 1.150 149 H CB -1.879 27.615 29.762 -0.448 0.000 1.463 149 H HN 0.339 nan 8.280 nan 0.000 0.427 150 I N 0.826 121.380 120.570 -0.028 0.000 2.428 150 I HA 0.274 4.444 4.170 0.001 0.000 0.296 150 I C 0.953 177.071 176.117 0.002 0.000 0.985 150 I CA -0.125 61.175 61.300 -0.000 0.000 1.260 150 I CB 2.120 40.112 38.000 -0.014 0.000 1.389 150 I HN 0.150 nan 8.210 nan 0.000 0.484 151 T N 4.363 118.928 114.554 0.018 0.000 2.893 151 T HA 0.675 5.025 4.350 0.001 0.000 0.293 151 T C -0.443 174.273 174.700 0.026 0.000 1.027 151 T CA -0.600 61.514 62.100 0.022 0.000 0.988 151 T CB 1.395 70.278 68.868 0.026 0.000 1.043 151 T HN 0.688 nan 8.240 nan 0.000 0.461 152 A N 1.792 124.631 122.820 0.032 0.000 2.540 152 A HA 0.524 4.845 4.320 0.001 0.000 0.239 152 A C 1.617 179.217 177.584 0.027 0.000 1.061 152 A CA 0.727 52.784 52.037 0.033 0.000 0.758 152 A CB -1.082 17.940 19.000 0.038 0.000 0.991 152 A HN 2.243 nan 8.150 nan 0.000 0.502 153 G N 0.937 109.751 108.800 0.024 0.000 2.217 153 G HA2 -0.260 3.700 3.960 0.001 0.000 0.246 153 G HA3 -0.260 3.700 3.960 0.001 0.000 0.246 153 G C 1.156 176.068 174.900 0.020 0.000 0.990 153 G CA 1.048 46.161 45.100 0.021 0.000 0.627 153 G HN 2.090 nan 8.290 nan 0.000 0.522 154 S N 0.054 115.767 115.700 0.022 0.000 2.593 154 S HA 0.161 4.632 4.470 0.001 0.000 0.217 154 S C 0.957 175.569 174.600 0.020 0.000 0.966 154 S CA 0.974 59.188 58.200 0.023 0.000 0.914 154 S CB -0.417 62.800 63.200 0.028 0.000 0.776 154 S HN 0.802 nan 8.310 nan 0.000 0.523 155 N N 1.516 120.227 118.700 0.019 0.000 2.714 155 N HA -0.141 4.599 4.740 0.001 0.000 0.252 155 N C -0.853 174.665 175.510 0.014 0.000 1.014 155 N CA 0.563 53.623 53.050 0.017 0.000 0.735 155 N CB -0.670 37.826 38.487 0.015 0.000 0.924 155 N HN 0.631 nan 8.380 nan 0.000 0.540 156 K N 0.437 120.844 120.400 0.012 0.000 2.154 156 K HA 0.258 4.578 4.320 0.001 0.000 0.264 156 K C 0.278 176.874 176.600 -0.007 0.000 1.008 156 K CA 0.068 56.361 56.287 0.010 0.000 0.937 156 K CB 0.883 33.395 32.500 0.020 0.000 1.002 156 K HN -0.061 nan 8.250 nan 0.000 0.469 157 T N 2.546 117.098 114.554 -0.004 0.000 2.795 157 T HA 0.314 4.664 4.350 0.001 0.000 0.282 157 T C -0.407 174.284 174.700 -0.016 0.000 0.980 157 T CA -0.492 61.596 62.100 -0.019 0.000 1.012 157 T CB 0.602 69.464 68.868 -0.009 0.000 0.936 157 T HN 0.439 nan 8.240 nan 0.000 0.457 158 M N 4.365 123.933 119.600 -0.053 0.000 2.294 158 M HA 0.608 5.089 4.480 0.001 0.000 0.335 158 M C -1.613 174.688 176.300 0.002 0.000 1.079 158 M CA -0.701 54.584 55.300 -0.026 0.000 0.982 158 M CB 1.008 33.544 32.600 -0.107 0.000 1.651 158 M HN 0.306 nan 8.290 nan 0.000 0.437 159 V N 5.364 125.340 119.914 0.104 0.000 2.483 159 V HA 0.557 4.677 4.120 0.001 0.000 0.295 159 V C -0.661 175.624 176.094 0.318 0.000 1.035 159 V CA -0.660 61.733 62.300 0.156 0.000 0.896 159 V CB 1.933 33.803 31.823 0.079 0.000 0.986 159 V HN 0.699 nan 8.190 nan 0.000 0.447 160 V N 4.101 124.191 119.914 0.294 0.000 2.444 160 V HA 0.503 4.623 4.120 0.001 0.000 0.294 160 V C 0.223 176.511 176.094 0.323 0.000 1.022 160 V CA -0.469 62.025 62.300 0.323 0.000 0.850 160 V CB 1.952 33.916 31.823 0.236 0.000 0.992 160 V HN 1.001 nan 8.190 nan 0.000 0.426 161 S N 2.755 118.671 115.700 0.361 0.000 2.672 161 S HA 0.669 5.140 4.470 0.001 0.000 0.276 161 S C 1.037 175.733 174.600 0.159 0.000 1.207 161 S CA 0.127 58.482 58.200 0.258 0.000 1.002 161 S CB 1.418 64.800 63.200 0.303 0.000 0.998 161 S HN 2.259 nan 8.310 nan 0.000 0.542 162 G N 0.120 108.983 108.800 0.105 0.000 2.341 162 G HA2 -0.126 3.834 3.960 0.001 0.000 0.292 162 G HA3 -0.126 3.834 3.960 0.001 0.000 0.292 162 G C 0.849 175.779 174.900 0.049 0.000 1.021 162 G CA 0.332 45.476 45.100 0.073 0.000 0.905 162 G HN 1.539 nan 8.290 nan 0.000 0.508 163 A N -0.776 122.065 122.820 0.035 0.000 2.070 163 A HA 0.411 4.731 4.320 0.001 0.000 0.220 163 A C 2.449 179.942 177.584 -0.152 0.000 1.159 163 A CA 1.973 53.990 52.037 -0.033 0.000 0.656 163 A CB -0.139 18.805 19.000 -0.092 0.000 0.800 163 A HN 1.833 nan 8.150 nan 0.000 0.453 164 A N -0.706 122.034 122.820 -0.133 0.000 2.423 164 A HA 0.538 4.858 4.320 0.001 0.000 0.246 164 A C 1.192 178.724 177.584 -0.088 0.000 1.278 164 A CA 0.529 52.474 52.037 -0.152 0.000 0.903 164 A CB -0.602 18.307 19.000 -0.150 0.000 0.997 164 A HN 0.602 nan 8.150 nan 0.000 0.510 165 G N -2.000 106.769 108.800 -0.053 0.000 2.525 165 G HA2 0.453 4.414 3.960 0.001 0.000 0.287 165 G HA3 0.453 4.414 3.960 0.001 0.000 0.287 165 G C 1.156 176.030 174.900 -0.043 0.000 1.350 165 G CA 0.162 45.242 45.100 -0.033 0.000 1.039 165 G HN 0.438 nan 8.290 nan 0.000 0.513 166 A N -1.251 121.553 122.820 -0.027 0.000 1.841 166 A HA -0.073 4.248 4.320 0.001 0.000 0.214 166 A C 2.518 180.073 177.584 -0.048 0.000 1.195 166 A CA 2.122 54.135 52.037 -0.041 0.000 0.611 166 A CB -1.055 17.934 19.000 -0.017 0.000 0.835 166 A HN 0.584 nan 8.150 nan 0.000 0.443 167 C N -1.023 118.272 119.300 -0.009 0.000 2.446 167 C HA 0.073 4.534 4.460 0.001 0.000 0.277 167 C C 2.991 177.869 174.990 -0.187 0.000 1.275 167 C CA 0.523 59.522 59.018 -0.030 0.000 1.727 167 C CB -1.562 26.257 27.740 0.131 0.000 2.010 167 C HN 0.714 nan 8.230 nan 0.000 0.486 168 G N 0.915 109.646 108.800 -0.115 0.000 2.402 168 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 168 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 168 G C 1.783 176.633 174.900 -0.084 0.000 1.162 168 G CA 1.326 46.336 45.100 -0.152 0.000 0.777 168 G HN 0.637 nan 8.290 nan 0.000 0.539 169 S N 0.176 115.840 115.700 -0.061 0.000 2.399 169 S HA -0.069 4.402 4.470 0.001 0.000 0.231 169 S C 2.232 176.807 174.600 -0.041 0.000 1.022 169 S CA 1.411 59.607 58.200 -0.008 0.000 0.983 169 S CB -0.311 62.849 63.200 -0.067 0.000 0.803 169 S HN 0.096 nan 8.310 nan 0.000 0.480 170 V N 2.258 122.089 119.914 -0.139 0.000 2.346 170 V HA 0.048 4.168 4.120 0.001 0.000 0.244 170 V C 3.145 179.051 176.094 -0.313 0.000 1.037 170 V CA 1.310 63.499 62.300 -0.186 0.000 1.029 170 V CB -1.405 30.335 31.823 -0.138 0.000 0.663 170 V HN 0.635 nan 8.190 nan 0.000 0.454 171 A N 0.753 123.308 122.820 -0.441 0.000 1.917 171 A HA -0.184 4.136 4.320 0.001 0.000 0.219 171 A C 2.385 179.633 177.584 -0.561 0.000 1.182 171 A CA 2.227 53.869 52.037 -0.659 0.000 0.633 171 A CB -1.282 16.845 19.000 -1.454 0.000 0.819 171 A HN 0.544 nan 8.150 nan 0.000 0.448 172 G N -1.228 107.280 108.800 -0.485 0.000 2.408 172 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 172 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 172 G C 1.608 175.974 174.900 -0.890 0.000 1.150 172 G CA 0.948 45.545 45.100 -0.837 0.000 0.776 172 G HN 0.662 nan 8.290 nan 0.000 0.542 173 Q N -0.230 119.148 119.800 -0.703 0.000 2.046 173 Q HA 0.045 4.385 4.340 0.001 0.000 0.200 173 Q C 2.617 177.752 176.000 -1.441 0.000 0.975 173 Q CA 0.888 56.143 55.803 -0.913 0.000 0.836 173 Q CB -0.184 28.123 28.738 -0.719 0.000 0.896 173 Q HN 0.491 nan 8.270 nan 0.000 0.428 174 I N 0.675 120.599 120.570 -1.076 0.000 2.264 174 I HA -0.225 3.945 4.170 0.001 0.000 0.248 174 I C 2.349 178.130 176.117 -0.559 0.000 1.111 174 I CA 1.114 61.908 61.300 -0.844 0.000 1.382 174 I CB -0.754 37.035 38.000 -0.351 0.000 1.060 174 I HN 0.313 nan 8.210 nan 0.000 0.418 175 G N -0.081 108.409 108.800 -0.517 0.000 2.476 175 G HA2 -0.302 3.658 3.960 0.001 0.000 0.218 175 G HA3 -0.302 3.658 3.960 0.001 0.000 0.218 175 G C 1.419 176.111 174.900 -0.345 0.000 1.164 175 G CA 1.159 46.021 45.100 -0.396 0.000 0.768 175 G HN 0.450 nan 8.290 nan 0.000 0.560 176 H N -0.770 118.034 119.070 -0.442 0.000 2.357 176 H HA 0.082 4.639 4.556 0.001 0.000 0.301 176 H C 2.456 177.693 175.328 -0.150 0.000 1.082 176 H CA 1.065 56.934 56.048 -0.299 0.000 1.342 176 H CB -0.159 29.403 29.762 -0.335 0.000 1.389 176 H HN 0.442 nan 8.280 nan 0.000 0.511 177 F N 0.367 120.203 119.950 -0.190 0.000 2.161 177 F HA -0.201 4.326 4.527 0.001 0.000 0.300 177 F C 1.717 177.453 175.800 -0.107 0.000 1.089 177 F CA 0.424 58.266 58.000 -0.264 0.000 1.282 177 F CB -0.045 38.557 39.000 -0.663 0.000 1.010 177 F HN 0.120 nan 8.300 nan 0.000 0.485 178 L N -0.570 120.709 121.223 0.093 0.000 2.592 178 L HA 0.258 4.599 4.340 0.001 0.000 0.227 178 L C 1.568 178.468 176.870 0.050 0.000 1.127 178 L CA 0.742 55.638 54.840 0.092 0.000 0.884 178 L CB -0.189 41.917 42.059 0.079 0.000 1.065 178 L HN 0.436 nan 8.230 nan 0.000 0.457 179 G N -1.504 107.319 108.800 0.037 0.000 2.421 179 G HA2 -0.195 3.766 3.960 0.001 0.000 0.188 179 G HA3 -0.195 3.766 3.960 0.001 0.000 0.188 179 G C 0.243 175.154 174.900 0.017 0.000 1.001 179 G CA -0.425 44.693 45.100 0.030 0.000 0.693 179 G HN 0.204 nan 8.290 nan 0.000 0.479 180 C N 2.797 122.086 119.300 -0.019 0.000 2.653 180 C HA 0.510 4.970 4.460 0.001 0.000 0.421 180 C C 2.356 177.366 174.990 0.033 0.000 1.334 180 C CA 0.682 59.677 59.018 -0.040 0.000 1.885 180 C CB 0.843 28.492 27.740 -0.152 0.000 2.645 180 C HN 0.785 nan 8.230 nan 0.000 0.601 181 S N 2.310 118.030 115.700 0.034 0.000 2.425 181 S HA 0.005 4.475 4.470 0.001 0.000 0.225 181 S C 0.682 175.350 174.600 0.114 0.000 1.024 181 S CA 0.413 58.659 58.200 0.077 0.000 0.951 181 S CB 0.147 63.370 63.200 0.037 0.000 0.796 181 S HN 0.814 nan 8.310 nan 0.000 0.498 182 R N 0.366 120.882 120.500 0.026 0.000 2.534 182 R HA 0.659 5.000 4.340 0.001 0.000 0.301 182 R C -2.144 174.063 176.300 -0.155 0.000 0.961 182 R CA -0.468 55.637 56.100 0.008 0.000 0.871 182 R CB 1.961 32.263 30.300 0.003 0.000 1.170 182 R HN 0.157 nan 8.270 nan 0.000 0.446 183 V N 5.111 124.877 119.914 -0.246 0.000 2.482 183 V HA 0.397 4.517 4.120 0.001 0.000 0.295 183 V C -0.803 175.206 176.094 -0.142 0.000 1.026 183 V CA -0.741 61.306 62.300 -0.422 0.000 0.856 183 V CB 1.941 33.146 31.823 -1.029 0.000 1.001 183 V HN 0.499 nan 8.190 nan 0.000 0.424 184 V N 3.702 123.620 119.914 0.006 0.000 2.540 184 V HA 0.834 4.955 4.120 0.001 0.000 0.302 184 V C 0.594 176.854 176.094 0.276 0.000 1.035 184 V CA -0.310 62.088 62.300 0.163 0.000 0.873 184 V CB 1.988 33.858 31.823 0.080 0.000 0.992 184 V HN 0.919 nan 8.190 nan 0.000 0.428 185 G N 4.128 113.143 108.800 0.358 0.000 2.420 185 G HA2 0.784 4.744 3.960 0.001 0.000 0.331 185 G HA3 0.784 4.744 3.960 0.001 0.000 0.331 185 G C -1.021 173.928 174.900 0.081 0.000 1.168 185 G CA -0.597 44.637 45.100 0.224 0.000 0.936 185 G HN 0.602 nan 8.290 nan 0.000 0.479 186 I N 0.922 121.553 120.570 0.103 0.000 2.406 186 I HA 0.463 4.633 4.170 0.001 0.000 0.290 186 I C 0.245 176.448 176.117 0.144 0.000 0.999 186 I CA -0.636 60.736 61.300 0.121 0.000 1.124 186 I CB 1.656 39.742 38.000 0.144 0.000 1.289 186 I HN 0.757 nan 8.210 nan 0.000 0.441 187 C N 1.682 121.077 119.300 0.158 0.000 3.340 187 C HA 0.767 5.228 4.460 0.001 0.000 0.333 187 C C 1.052 176.060 174.990 0.029 0.000 1.464 187 C CA -0.345 58.764 59.018 0.152 0.000 1.337 187 C CB 1.100 28.831 27.740 -0.015 0.000 1.740 187 C HN 0.880 nan 8.230 nan 0.000 0.450 188 G N -0.178 108.560 108.800 -0.103 0.000 3.088 188 G HA2 0.457 4.417 3.960 0.001 0.000 0.217 188 G HA3 0.457 4.417 3.960 0.001 0.000 0.217 188 G C 0.362 175.058 174.900 -0.340 0.000 1.159 188 G CA 1.018 45.784 45.100 -0.556 0.000 0.760 188 G HN 1.423 nan 8.290 nan 0.000 0.550 189 T N -4.937 109.509 114.554 -0.180 0.000 2.896 189 T HA 0.348 4.698 4.350 0.001 0.000 0.297 189 T C 0.617 175.293 174.700 -0.040 0.000 1.108 189 T CA -0.573 61.465 62.100 -0.102 0.000 1.004 189 T CB 1.957 70.783 68.868 -0.070 0.000 1.159 189 T HN 0.077 nan 8.240 nan 0.000 0.499 190 H N 0.643 119.650 119.070 -0.106 0.000 2.353 190 H HA -0.090 4.466 4.556 0.001 0.000 0.300 190 H C 1.426 176.708 175.328 -0.078 0.000 1.090 190 H CA 2.346 58.344 56.048 -0.085 0.000 1.327 190 H CB 0.303 30.023 29.762 -0.070 0.000 1.383 190 H HN 0.771 nan 8.280 nan 0.000 0.508 191 E N 0.739 120.908 120.200 -0.052 0.000 2.077 191 E HA -0.122 4.228 4.350 0.001 0.000 0.193 191 E C 2.339 178.858 176.600 -0.135 0.000 0.989 191 E CA 1.042 57.378 56.400 -0.107 0.000 0.800 191 E CB -0.009 29.663 29.700 -0.047 0.000 0.746 191 E HN 0.446 nan 8.360 nan 0.000 0.452 192 K N -0.121 120.208 120.400 -0.119 0.000 2.097 192 K HA -0.091 4.229 4.320 0.001 0.000 0.206 192 K C 2.217 178.707 176.600 -0.185 0.000 1.049 192 K CA 1.247 57.449 56.287 -0.141 0.000 0.933 192 K CB -0.315 32.111 32.500 -0.123 0.000 0.717 192 K HN 0.179 nan 8.250 nan 0.000 0.442 193 C N 1.008 120.199 119.300 -0.182 0.000 2.413 193 C HA -0.104 4.357 4.460 0.001 0.000 0.276 193 C C 2.528 177.394 174.990 -0.207 0.000 1.248 193 C CA 0.533 59.436 59.018 -0.192 0.000 1.742 193 C CB -0.707 26.936 27.740 -0.162 0.000 2.017 193 C HN 0.415 nan 8.230 nan 0.000 0.481 194 I N 0.476 120.901 120.570 -0.243 0.000 2.208 194 I HA -0.235 3.936 4.170 0.001 0.000 0.245 194 I C 2.382 178.411 176.117 -0.147 0.000 1.097 194 I CA 1.594 62.771 61.300 -0.204 0.000 1.363 194 I CB -0.418 37.444 38.000 -0.231 0.000 1.051 194 I HN 0.355 nan 8.210 nan 0.000 0.413 195 L N 0.027 121.160 121.223 -0.150 0.000 2.093 195 L HA -0.196 4.144 4.340 0.001 0.000 0.208 195 L C 2.530 179.312 176.870 -0.148 0.000 1.085 195 L CA 1.079 55.843 54.840 -0.127 0.000 0.755 195 L CB -0.466 41.519 42.059 -0.123 0.000 0.904 195 L HN 0.277 nan 8.230 nan 0.000 0.435 196 L N -0.299 120.781 121.223 -0.239 0.000 2.042 196 L HA -0.219 4.122 4.340 0.001 0.000 0.210 196 L C 2.743 179.551 176.870 -0.102 0.000 1.076 196 L CA 2.111 56.724 54.840 -0.378 0.000 0.749 196 L CB -0.911 40.736 42.059 -0.686 0.000 0.893 196 L HN 0.481 nan 8.230 nan 0.000 0.432 197 T N -4.832 109.685 114.554 -0.061 0.000 3.035 197 T HA -0.047 4.303 4.350 0.001 0.000 0.259 197 T C 1.943 176.649 174.700 0.011 0.000 1.078 197 T CA 0.722 62.838 62.100 0.026 0.000 1.132 197 T CB -0.078 68.793 68.868 0.005 0.000 0.900 197 T HN 0.379 nan 8.240 nan 0.000 0.480 198 S N 0.753 116.438 115.700 -0.024 0.000 2.439 198 S HA 0.118 4.588 4.470 0.001 0.000 0.224 198 S C 1.944 176.538 174.600 -0.010 0.000 1.029 198 S CA 0.625 58.812 58.200 -0.021 0.000 0.946 198 S CB -0.093 63.083 63.200 -0.040 0.000 0.797 198 S HN 0.633 nan 8.310 nan 0.000 0.504 199 E N 0.253 120.448 120.200 -0.009 0.000 2.367 199 E HA 0.283 4.634 4.350 0.001 0.000 0.204 199 E C 1.272 177.889 176.600 0.029 0.000 0.840 199 E CA 0.021 56.422 56.400 0.001 0.000 1.051 199 E CB 0.242 29.932 29.700 -0.016 0.000 1.051 199 E HN 0.492 nan 8.360 nan 0.000 0.509 200 L N 0.066 121.325 121.223 0.060 0.000 2.611 200 L HA 0.361 4.701 4.340 0.001 0.000 0.229 200 L C 1.240 178.240 176.870 0.217 0.000 1.137 200 L CA 0.464 55.390 54.840 0.144 0.000 0.901 200 L CB 0.503 42.679 42.059 0.196 0.000 1.098 200 L HN 0.375 nan 8.230 nan 0.000 0.456 201 G N -0.060 108.832 108.800 0.153 0.000 2.168 201 G HA2 -0.324 3.637 3.960 0.001 0.000 0.263 201 G HA3 -0.324 3.637 3.960 0.001 0.000 0.263 201 G C 0.190 175.213 174.900 0.205 0.000 0.977 201 G CA -0.201 44.962 45.100 0.104 0.000 0.659 201 G HN 0.186 nan 8.290 nan 0.000 0.533 202 F N 1.368 121.336 119.950 0.030 0.000 2.553 202 F HA 0.270 4.797 4.527 0.001 0.000 0.356 202 F C 1.654 177.491 175.800 0.062 0.000 1.142 202 F CA 0.083 58.111 58.000 0.047 0.000 1.322 202 F CB 0.526 39.510 39.000 -0.025 0.000 1.126 202 F HN 0.005 nan 8.300 nan 0.000 0.599 203 D N 1.198 121.734 120.400 0.228 0.000 2.234 203 D HA 0.150 4.791 4.640 0.001 0.000 0.205 203 D C 0.426 176.793 176.300 0.111 0.000 0.962 203 D CA 0.980 55.064 54.000 0.140 0.000 0.855 203 D CB 0.304 41.171 40.800 0.112 0.000 0.951 203 D HN 0.428 nan 8.370 nan 0.000 0.500 204 A N -0.294 122.611 122.820 0.140 0.000 2.612 204 A HA 0.691 5.011 4.320 0.001 0.000 0.293 204 A C -1.702 175.941 177.584 0.097 0.000 1.075 204 A CA -0.282 51.809 52.037 0.090 0.000 0.680 204 A CB 1.745 20.781 19.000 0.060 0.000 1.279 204 A HN 0.043 nan 8.150 nan 0.000 0.411 205 A N 0.677 123.516 122.820 0.030 0.000 2.422 205 A HA 0.785 5.105 4.320 0.001 0.000 0.302 205 A C -1.115 176.466 177.584 -0.004 0.000 1.041 205 A CA -0.315 51.714 52.037 -0.014 0.000 0.708 205 A CB 0.825 19.766 19.000 -0.098 0.000 1.257 205 A HN 0.854 nan 8.150 nan 0.000 0.414 206 I N 2.203 122.778 120.570 0.009 0.000 2.433 206 I HA 0.298 4.468 4.170 0.001 0.000 0.292 206 I C -0.378 175.755 176.117 0.027 0.000 1.001 206 I CA -0.819 60.496 61.300 0.026 0.000 1.119 206 I CB 2.017 40.045 38.000 0.047 0.000 1.289 206 I HN 0.660 nan 8.210 nan 0.000 0.438 207 N N 5.466 124.170 118.700 0.007 0.000 2.439 207 N HA 0.068 4.809 4.740 0.001 0.000 0.249 207 N C 0.325 175.813 175.510 -0.036 0.000 1.003 207 N CA -0.342 52.677 53.050 -0.052 0.000 0.942 207 N CB 0.756 39.212 38.487 -0.052 0.000 1.115 207 N HN 0.546 nan 8.380 nan 0.000 0.505 208 Y N 2.814 123.112 120.300 -0.003 0.000 2.571 208 Y HA 0.231 4.782 4.550 0.001 0.000 0.294 208 Y C 1.209 177.107 175.900 -0.004 0.000 1.141 208 Y CA 0.682 58.780 58.100 -0.003 0.000 1.308 208 Y CB 0.061 38.521 38.460 0.000 0.000 1.002 208 Y HN 0.370 nan 8.280 nan 0.000 0.551 209 K N 0.478 120.680 120.400 -0.329 0.000 2.284 209 K HA 0.116 4.437 4.320 0.001 0.000 0.198 209 K C 1.308 177.857 176.600 -0.085 0.000 1.048 209 K CA 0.684 56.857 56.287 -0.190 0.000 0.987 209 K CB 0.177 32.492 32.500 -0.310 0.000 0.800 209 K HN 0.275 nan 8.250 nan 0.000 0.486 210 K N -0.075 120.274 120.400 -0.085 0.000 2.412 210 K HA 0.103 4.423 4.320 0.001 0.000 0.202 210 K C -0.481 176.105 176.600 -0.023 0.000 1.102 210 K CA 0.071 56.327 56.287 -0.052 0.000 1.027 210 K CB 0.855 33.315 32.500 -0.066 0.000 0.931 210 K HN -0.013 nan 8.250 nan 0.000 0.557 211 D N 0.590 120.987 120.400 -0.005 0.000 2.299 211 D HA 0.093 4.733 4.640 0.001 0.000 0.243 211 D C -0.794 175.518 176.300 0.021 0.000 0.982 211 D CA -0.553 53.453 54.000 0.010 0.000 0.924 211 D CB 1.079 41.890 40.800 0.018 0.000 1.238 211 D HN -0.191 nan 8.370 nan 0.000 0.484 212 N N 0.492 119.201 118.700 0.015 0.000 2.415 212 N HA 0.062 4.803 4.740 0.001 0.000 0.250 212 N C 0.904 176.425 175.510 0.017 0.000 1.127 212 N CA -0.039 53.019 53.050 0.014 0.000 0.945 212 N CB 0.734 39.224 38.487 0.006 0.000 1.196 212 N HN 0.075 nan 8.380 nan 0.000 0.499 213 V N 3.323 123.253 119.914 0.026 0.000 2.295 213 V HA -0.248 3.872 4.120 0.001 0.000 0.246 213 V C 2.224 178.317 176.094 -0.001 0.000 1.049 213 V CA 2.224 64.537 62.300 0.023 0.000 1.024 213 V CB -1.016 30.826 31.823 0.031 0.000 0.648 213 V HN 0.756 nan 8.190 nan 0.000 0.447 214 A N -0.317 122.498 122.820 -0.008 0.000 1.883 214 A HA -0.306 4.015 4.320 0.001 0.000 0.217 214 A C 2.304 179.880 177.584 -0.014 0.000 1.186 214 A CA 2.162 54.188 52.037 -0.019 0.000 0.624 214 A CB -0.584 18.404 19.000 -0.019 0.000 0.822 214 A HN 0.641 nan 8.150 nan 0.000 0.444 215 E N -0.754 119.443 120.200 -0.006 0.000 2.085 215 E HA -0.250 4.100 4.350 0.001 0.000 0.194 215 E C 2.073 178.672 176.600 -0.002 0.000 0.994 215 E CA 1.398 57.796 56.400 -0.004 0.000 0.801 215 E CB -0.110 29.590 29.700 -0.001 0.000 0.743 215 E HN 0.596 nan 8.360 nan 0.000 0.453 216 Q N 0.149 119.950 119.800 0.002 0.000 2.172 216 Q HA -0.091 4.249 4.340 0.001 0.000 0.200 216 Q C 2.435 178.436 176.000 0.001 0.000 0.964 216 Q CA 0.739 56.545 55.803 0.005 0.000 0.855 216 Q CB -0.155 28.591 28.738 0.013 0.000 0.918 216 Q HN 0.419 nan 8.270 nan 0.000 0.444 217 L N 0.140 121.358 121.223 -0.008 0.000 2.056 217 L HA -0.148 4.193 4.340 0.001 0.000 0.207 217 L C 2.578 179.438 176.870 -0.016 0.000 1.078 217 L CA 1.071 55.900 54.840 -0.018 0.000 0.749 217 L CB -0.264 41.770 42.059 -0.042 0.000 0.901 217 L HN 0.159 nan 8.230 nan 0.000 0.433 218 R N -0.283 120.208 120.500 -0.015 0.000 2.120 218 R HA -0.209 4.132 4.340 0.001 0.000 0.234 218 R C 2.167 178.463 176.300 -0.006 0.000 1.123 218 R CA 1.532 57.625 56.100 -0.012 0.000 0.975 218 R CB -0.149 30.143 30.300 -0.012 0.000 0.866 218 R HN 0.430 nan 8.270 nan 0.000 0.446 219 E N 0.370 120.569 120.200 -0.003 0.000 2.051 219 E HA -0.116 4.235 4.350 0.001 0.000 0.189 219 E C 1.698 178.301 176.600 0.004 0.000 0.979 219 E CA 1.402 57.803 56.400 0.001 0.000 0.803 219 E CB 0.152 29.854 29.700 0.003 0.000 0.761 219 E HN 0.280 nan 8.360 nan 0.000 0.451 220 S N -0.856 114.848 115.700 0.007 0.000 2.470 220 S HA 0.010 4.480 4.470 0.001 0.000 0.225 220 S C 0.942 175.548 174.600 0.009 0.000 1.006 220 S CA 0.143 58.351 58.200 0.013 0.000 0.934 220 S CB 0.037 63.250 63.200 0.021 0.000 0.778 220 S HN 0.261 nan 8.310 nan 0.000 0.517 221 C N 3.872 123.173 119.300 0.001 0.000 2.955 221 C HA 0.480 4.940 4.460 0.001 0.000 0.262 221 C C -1.164 173.822 174.990 -0.006 0.000 1.279 221 C CA -1.524 57.492 59.018 -0.004 0.000 1.615 221 C CB 0.531 28.263 27.740 -0.013 0.000 1.755 221 C HN 0.448 nan 8.230 nan 0.000 0.452 222 P HA -0.095 nan 4.420 nan 0.000 0.222 222 P C 0.874 178.172 177.300 -0.004 0.000 1.147 222 P CA 1.407 64.505 63.100 -0.003 0.000 0.790 222 P CB 0.386 32.086 31.700 0.000 0.000 0.780 223 A N -0.597 122.221 122.820 -0.003 0.000 2.610 223 A HA 0.582 4.903 4.320 0.001 0.000 0.286 223 A C 0.957 178.537 177.584 -0.006 0.000 1.306 223 A CA 0.173 52.208 52.037 -0.003 0.000 0.942 223 A CB -0.754 18.246 19.000 0.000 0.000 1.112 223 A HN 0.371 nan 8.150 nan 0.000 0.527 224 G N -1.321 107.473 108.800 -0.011 0.000 2.782 224 G HA2 0.004 3.965 3.960 0.001 0.000 0.228 224 G HA3 0.004 3.965 3.960 0.001 0.000 0.228 224 G C -0.556 174.334 174.900 -0.015 0.000 1.372 224 G CA -0.353 44.737 45.100 -0.017 0.000 0.862 224 G HN 0.984 nan 8.290 nan 0.000 0.547 225 V N 1.065 120.967 119.914 -0.020 0.000 2.448 225 V HA 0.472 4.593 4.120 0.001 0.000 0.295 225 V C 0.236 176.336 176.094 0.010 0.000 1.025 225 V CA -0.055 62.238 62.300 -0.011 0.000 0.859 225 V CB 1.750 33.548 31.823 -0.041 0.000 0.988 225 V HN 0.803 nan 8.190 nan 0.000 0.431 226 D N 2.512 122.930 120.400 0.031 0.000 2.379 226 D HA 0.135 4.775 4.640 0.001 0.000 0.218 226 D C 0.115 176.473 176.300 0.097 0.000 1.006 226 D CA 0.990 55.022 54.000 0.054 0.000 0.893 226 D CB 1.556 42.387 40.800 0.051 0.000 1.019 226 D HN 0.346 nan 8.370 nan 0.000 0.503 227 V N 1.325 121.300 119.914 0.102 0.000 2.623 227 V HA 0.203 4.324 4.120 0.001 0.000 0.304 227 V C -1.419 174.797 176.094 0.202 0.000 1.054 227 V CA -0.972 61.414 62.300 0.143 0.000 0.882 227 V CB 2.489 34.375 31.823 0.105 0.000 1.002 227 V HN 0.011 nan 8.190 nan 0.000 0.424 228 Y N 5.443 125.768 120.300 0.042 0.000 2.388 228 Y HA 0.540 5.091 4.550 0.001 0.000 0.328 228 Y C -0.965 174.960 175.900 0.041 0.000 0.963 228 Y CA -2.358 55.767 58.100 0.041 0.000 1.240 228 Y CB 1.311 39.779 38.460 0.014 0.000 1.118 228 Y HN 0.615 nan 8.280 nan 0.000 0.484 229 F N 6.595 126.501 119.950 -0.074 0.000 2.405 229 F HA 0.259 4.787 4.527 0.001 0.000 0.358 229 F C -0.154 175.370 175.800 -0.461 0.000 1.151 229 F CA -0.220 57.646 58.000 -0.223 0.000 1.161 229 F CB 0.160 39.093 39.000 -0.113 0.000 1.245 229 F HN 0.479 nan 8.300 nan 0.000 0.545 230 D N 4.484 124.393 120.400 -0.819 0.000 2.329 230 D HA 0.194 4.835 4.640 0.001 0.000 0.232 230 D C -0.090 176.029 176.300 -0.302 0.000 1.088 230 D CA -0.121 53.394 54.000 -0.809 0.000 0.835 230 D CB 0.855 41.039 40.800 -1.027 0.000 1.078 230 D HN 0.655 nan 8.370 nan 0.000 0.495 231 N N 1.737 120.394 118.700 -0.071 0.000 2.227 231 N HA 0.043 4.783 4.740 0.001 0.000 0.196 231 N C 1.246 176.738 175.510 -0.030 0.000 1.142 231 N CA 0.126 53.194 53.050 0.031 0.000 0.887 231 N CB 1.297 39.855 38.487 0.120 0.000 1.022 231 N HN 0.327 nan 8.380 nan 0.000 0.500 232 V N -3.818 116.066 119.914 -0.050 0.000 3.359 232 V HA 0.570 4.690 4.120 0.001 0.000 0.245 232 V C 1.119 177.163 176.094 -0.082 0.000 1.247 232 V CA 0.491 62.735 62.300 -0.093 0.000 1.145 232 V CB -0.293 31.468 31.823 -0.104 0.000 0.906 232 V HN 0.165 nan 8.190 nan 0.000 0.464 233 G N 0.512 109.299 108.800 -0.022 0.000 2.601 233 G HA2 0.244 4.205 3.960 0.001 0.000 0.252 233 G HA3 0.244 4.205 3.960 0.001 0.000 0.252 233 G C 1.065 175.955 174.900 -0.016 0.000 1.294 233 G CA 0.358 45.457 45.100 -0.002 0.000 0.912 233 G HN 2.408 nan 8.290 nan 0.000 0.574 234 G N -1.140 107.651 108.800 -0.016 0.000 2.575 234 G HA2 -0.176 3.784 3.960 0.001 0.000 0.267 234 G HA3 -0.176 3.784 3.960 0.001 0.000 0.267 234 G C 0.950 175.836 174.900 -0.024 0.000 1.264 234 G CA 0.947 46.031 45.100 -0.025 0.000 0.935 234 G HN 1.731 nan 8.290 nan 0.000 0.568 235 N N -0.084 118.594 118.700 -0.037 0.000 2.223 235 N HA -0.061 4.679 4.740 0.001 0.000 0.185 235 N C 2.417 177.901 175.510 -0.044 0.000 1.016 235 N CA 1.606 54.636 53.050 -0.033 0.000 0.863 235 N CB -0.228 38.242 38.487 -0.028 0.000 0.983 235 N HN 0.563 nan 8.380 nan 0.000 0.429 236 I N 0.767 121.294 120.570 -0.072 0.000 2.179 236 I HA -0.232 3.939 4.170 0.001 0.000 0.242 236 I C 2.060 178.151 176.117 -0.044 0.000 1.088 236 I CA 0.935 62.189 61.300 -0.077 0.000 1.357 236 I CB -0.188 37.728 38.000 -0.141 0.000 1.051 236 I HN 0.029 nan 8.210 nan 0.000 0.409 237 S N 0.302 116.024 115.700 0.038 0.000 2.383 237 S HA -0.180 4.290 4.470 0.001 0.000 0.227 237 S C 1.577 176.179 174.600 0.003 0.000 1.026 237 S CA 1.271 59.544 58.200 0.122 0.000 0.981 237 S CB -0.322 63.031 63.200 0.256 0.000 0.818 237 S HN 0.421 nan 8.310 nan 0.000 0.472 238 D N 1.288 121.685 120.400 -0.006 0.000 2.123 238 D HA -0.075 4.565 4.640 0.001 0.000 0.196 238 D C 2.054 178.320 176.300 -0.056 0.000 0.992 238 D CA 1.305 55.291 54.000 -0.023 0.000 0.833 238 D CB -0.731 40.058 40.800 -0.018 0.000 0.954 238 D HN 0.315 nan 8.370 nan 0.000 0.455 239 T N 0.577 115.089 114.554 -0.070 0.000 2.708 239 T HA -0.093 4.257 4.350 0.001 0.000 0.266 239 T C 2.280 176.898 174.700 -0.137 0.000 1.037 239 T CA 0.856 62.906 62.100 -0.084 0.000 1.146 239 T CB -0.349 68.478 68.868 -0.067 0.000 0.865 239 T HN -0.027 nan 8.240 nan 0.000 0.435 240 V N 1.551 121.322 119.914 -0.238 0.000 2.295 240 V HA -0.147 3.973 4.120 0.001 0.000 0.246 240 V C 2.395 178.321 176.094 -0.280 0.000 1.049 240 V CA 1.517 63.585 62.300 -0.386 0.000 1.024 240 V CB -0.664 30.588 31.823 -0.951 0.000 0.648 240 V HN 0.494 nan 8.190 nan 0.000 0.447 241 I N 0.253 120.703 120.570 -0.199 0.000 2.335 241 I HA -0.214 3.957 4.170 0.001 0.000 0.251 241 I C 2.415 178.489 176.117 -0.073 0.000 1.129 241 I CA 1.439 62.685 61.300 -0.090 0.000 1.402 241 I CB -0.440 37.546 38.000 -0.024 0.000 1.069 241 I HN 0.252 nan 8.210 nan 0.000 0.424 242 S N -0.024 115.631 115.700 -0.075 0.000 2.469 242 S HA -0.174 4.296 4.470 0.001 0.000 0.238 242 S C 1.521 176.088 174.600 -0.056 0.000 0.998 242 S CA 1.081 59.247 58.200 -0.055 0.000 0.957 242 S CB -0.207 62.965 63.200 -0.048 0.000 0.764 242 S HN 0.547 nan 8.310 nan 0.000 0.514 243 Q N -0.172 119.583 119.800 -0.074 0.000 2.172 243 Q HA 0.339 4.679 4.340 0.001 0.000 0.217 243 Q C -0.494 175.470 176.000 -0.060 0.000 0.832 243 Q CA -0.167 55.598 55.803 -0.062 0.000 1.010 243 Q CB 0.344 29.044 28.738 -0.064 0.000 1.133 243 Q HN 0.486 nan 8.270 nan 0.000 0.489 244 M N 1.155 120.719 119.600 -0.061 0.000 2.249 244 M HA 0.195 4.675 4.480 0.001 0.000 0.351 244 M C -0.031 176.249 176.300 -0.034 0.000 1.180 244 M CA -0.299 54.974 55.300 -0.044 0.000 1.127 244 M CB 0.717 33.296 32.600 -0.036 0.000 1.546 244 M HN 0.070 nan 8.290 nan 0.000 0.461 245 N N 1.520 120.204 118.700 -0.025 0.000 2.379 245 N HA 0.140 4.880 4.740 0.001 0.000 0.260 245 N C -0.419 175.071 175.510 -0.034 0.000 1.254 245 N CA -0.314 52.721 53.050 -0.024 0.000 0.958 245 N CB 0.471 38.951 38.487 -0.012 0.000 1.208 245 N HN 0.490 nan 8.380 nan 0.000 0.532 246 E N 1.422 121.604 120.200 -0.030 0.000 2.452 246 E HA -0.068 4.283 4.350 0.001 0.000 0.261 246 E C 0.053 176.624 176.600 -0.049 0.000 0.987 246 E CA 0.363 56.740 56.400 -0.038 0.000 0.926 246 E CB 0.019 29.704 29.700 -0.025 0.000 0.934 246 E HN 0.391 nan 8.360 nan 0.000 0.452 247 N N 0.242 118.892 118.700 -0.084 0.000 2.741 247 N HA -0.183 4.558 4.740 0.001 0.000 0.251 247 N C -0.101 175.288 175.510 -0.202 0.000 1.112 247 N CA 1.266 54.240 53.050 -0.127 0.000 0.750 247 N CB -1.703 36.755 38.487 -0.048 0.000 1.119 247 N HN 0.535 nan 8.380 nan 0.000 0.561 248 S N -0.530 115.056 115.700 -0.190 0.000 2.634 248 S HA 0.524 4.994 4.470 0.001 0.000 0.261 248 S C -0.034 174.305 174.600 -0.436 0.000 1.271 248 S CA -0.212 57.899 58.200 -0.148 0.000 0.985 248 S CB 1.353 64.528 63.200 -0.041 0.000 0.968 248 S HN 0.326 nan 8.310 nan 0.000 0.568 249 H N -1.073 118.013 119.070 0.027 0.000 2.667 249 H HA 0.535 5.092 4.556 0.001 0.000 0.353 249 H C -0.970 174.388 175.328 0.049 0.000 1.072 249 H CA -0.489 55.580 56.048 0.035 0.000 1.214 249 H CB 1.160 30.964 29.762 0.069 0.000 1.600 249 H HN 0.505 nan 8.280 nan 0.000 0.527 250 I N 4.130 124.759 120.570 0.099 0.000 2.321 250 I HA 0.227 4.398 4.170 0.001 0.000 0.291 250 I C -0.129 175.957 176.117 -0.052 0.000 0.998 250 I CA -0.384 60.939 61.300 0.038 0.000 1.227 250 I CB 0.996 39.017 38.000 0.036 0.000 1.368 250 I HN 0.438 nan 8.210 nan 0.000 0.466 251 I N 7.239 127.689 120.570 -0.200 0.000 2.308 251 I HA 0.076 4.247 4.170 0.001 0.000 0.293 251 I C -0.126 175.721 176.117 -0.450 0.000 1.078 251 I CA -0.421 60.663 61.300 -0.360 0.000 1.292 251 I CB 0.790 38.446 38.000 -0.574 0.000 1.423 251 I HN 0.397 nan 8.210 nan 0.000 0.493 252 L N 7.860 128.955 121.223 -0.213 0.000 2.387 252 L HA 0.145 4.485 4.340 0.001 0.000 0.267 252 L C 0.879 177.737 176.870 -0.021 0.000 1.197 252 L CA 0.479 55.242 54.840 -0.128 0.000 1.070 252 L CB 0.516 42.571 42.059 -0.006 0.000 1.349 252 L HN 0.800 nan 8.230 nan 0.000 0.422 253 C N 2.602 121.774 119.300 -0.212 0.000 2.518 253 C HA 0.527 4.987 4.460 0.001 0.000 0.279 253 C C 1.242 176.332 174.990 0.166 0.000 1.279 253 C CA 0.674 59.671 59.018 -0.035 0.000 1.703 253 C CB -0.840 26.747 27.740 -0.256 0.000 2.072 253 C HN 0.844 nan 8.230 nan 0.000 0.487 254 G N -1.405 107.486 108.800 0.152 0.000 2.649 254 G HA2 0.510 4.470 3.960 0.001 0.000 0.290 254 G HA3 0.510 4.470 3.960 0.001 0.000 0.290 254 G C -1.733 173.304 174.900 0.227 0.000 1.426 254 G CA -0.088 45.201 45.100 0.314 0.000 0.794 254 G HN 0.208 nan 8.290 nan 0.000 0.483 255 Q N 0.594 120.565 119.800 0.286 0.000 2.805 255 Q HA 0.225 4.565 4.340 0.001 0.000 0.360 255 Q C 1.025 176.759 176.000 -0.443 0.000 0.832 255 Q CA -0.418 55.413 55.803 0.046 0.000 1.020 255 Q CB 1.387 30.261 28.738 0.226 0.000 1.444 255 Q HN 0.637 nan 8.270 nan 0.000 0.391 256 I N 0.840 120.982 120.570 -0.714 0.000 2.530 256 I HA -0.288 3.883 4.170 0.001 0.000 0.257 256 I C 1.930 177.726 176.117 -0.534 0.000 1.179 256 I CA 1.608 62.240 61.300 -1.113 0.000 1.440 256 I CB 0.375 38.048 38.000 -0.545 0.000 1.087 256 I HN 0.267 nan 8.210 nan 0.000 0.440 257 S N -0.207 115.324 115.700 -0.283 0.000 2.507 257 S HA -0.124 4.346 4.470 0.001 0.000 0.235 257 S C 1.561 176.127 174.600 -0.058 0.000 0.988 257 S CA 0.533 58.650 58.200 -0.139 0.000 0.944 257 S CB -0.104 63.023 63.200 -0.121 0.000 0.762 257 S HN 0.524 nan 8.310 nan 0.000 0.526 258 Q N -0.567 119.215 119.800 -0.030 0.000 2.247 258 Q HA 0.239 4.580 4.340 0.001 0.000 0.211 258 Q C 0.443 176.616 176.000 0.290 0.000 0.861 258 Q CA 0.075 55.951 55.803 0.122 0.000 0.949 258 Q CB -0.245 28.585 28.738 0.153 0.000 1.115 258 Q HN 0.624 nan 8.270 nan 0.000 0.507 259 Y N 0.965 121.318 120.300 0.088 0.000 2.571 259 Y HA 0.014 4.565 4.550 0.001 0.000 0.294 259 Y C 1.092 177.042 175.900 0.084 0.000 1.141 259 Y CA 0.100 58.257 58.100 0.095 0.000 1.308 259 Y CB -0.020 38.498 38.460 0.096 0.000 1.002 259 Y HN 0.141 nan 8.280 nan 0.000 0.551 260 N N 0.706 119.539 118.700 0.221 0.000 2.279 260 N HA 0.069 4.810 4.740 0.001 0.000 0.226 260 N C -0.373 175.205 175.510 0.113 0.000 1.126 260 N CA 0.209 53.349 53.050 0.150 0.000 0.846 260 N CB 0.292 38.850 38.487 0.118 0.000 1.050 260 N HN 0.284 nan 8.380 nan 0.000 0.502 261 K N -0.145 120.330 120.400 0.124 0.000 2.443 261 K HA 0.183 4.504 4.320 0.001 0.000 0.251 261 K C -0.229 176.423 176.600 0.087 0.000 0.972 261 K CA -0.747 55.595 56.287 0.092 0.000 0.833 261 K CB 1.473 34.025 32.500 0.085 0.000 1.317 261 K HN -0.113 nan 8.250 nan 0.000 0.441 262 D N -0.280 120.158 120.400 0.063 0.000 2.338 262 D HA -0.023 4.618 4.640 0.001 0.000 0.239 262 D C 0.172 176.505 176.300 0.055 0.000 1.095 262 D CA -0.125 53.907 54.000 0.053 0.000 0.888 262 D CB -0.174 40.648 40.800 0.037 0.000 0.899 262 D HN 0.051 nan 8.370 nan 0.000 0.525 263 V N 1.008 120.963 119.914 0.068 0.000 2.673 263 V HA 0.143 4.264 4.120 0.001 0.000 0.303 263 V C -1.645 174.495 176.094 0.078 0.000 1.046 263 V CA -1.186 61.152 62.300 0.062 0.000 1.126 263 V CB 0.155 32.014 31.823 0.061 0.000 0.934 263 V HN 0.096 nan 8.190 nan 0.000 0.487 264 P HA 0.157 nan 4.420 nan 0.000 0.270 264 P C -1.080 176.283 177.300 0.105 0.000 1.223 264 P CA -0.113 63.033 63.100 0.077 0.000 0.785 264 P CB 0.291 32.020 31.700 0.047 0.000 0.923 265 Y N 2.435 122.754 120.300 0.031 0.000 2.342 265 Y HA 0.476 5.026 4.550 0.001 0.000 0.334 265 Y C -2.172 173.757 175.900 0.048 0.000 1.067 265 Y CA -2.156 55.974 58.100 0.050 0.000 1.128 265 Y CB 0.563 39.044 38.460 0.036 0.000 1.200 265 Y HN 0.350 nan 8.280 nan 0.000 0.464 266 P HA 0.379 nan 4.420 nan 0.000 0.284 266 P C -2.829 174.254 177.300 -0.361 0.000 1.258 266 P CA -1.656 60.814 63.100 -1.050 0.000 0.824 266 P CB 0.717 31.904 31.700 -0.855 0.000 1.038 267 P HA 0.211 nan 4.420 nan 0.000 0.271 267 P C -2.316 174.933 177.300 -0.085 0.000 1.216 267 P CA -0.796 62.249 63.100 -0.092 0.000 0.776 267 P CB -0.712 30.966 31.700 -0.036 0.000 0.881 268 P HA 0.179 nan 4.420 nan 0.000 0.274 268 P C -0.508 176.775 177.300 -0.028 0.000 1.246 268 P CA -0.186 62.891 63.100 -0.038 0.000 0.795 268 P CB 0.483 32.169 31.700 -0.022 0.000 1.006 269 L N 0.405 121.615 121.223 -0.022 0.000 2.375 269 L HA 0.278 4.618 4.340 0.001 0.000 0.271 269 L C 1.063 177.927 176.870 -0.010 0.000 1.107 269 L CA -0.594 54.238 54.840 -0.014 0.000 0.806 269 L CB 0.784 42.837 42.059 -0.010 0.000 1.146 269 L HN 0.489 nan 8.230 nan 0.000 0.447 270 S N 1.524 117.220 115.700 -0.008 0.000 2.576 270 S HA 0.126 4.597 4.470 0.001 0.000 0.272 270 S C -1.867 172.728 174.600 -0.007 0.000 1.352 270 S CA -0.927 57.269 58.200 -0.006 0.000 1.021 270 S CB 0.772 63.968 63.200 -0.006 0.000 0.887 270 S HN 0.432 nan 8.310 nan 0.000 0.542 271 P HA -0.104 nan 4.420 nan 0.000 0.216 271 P C 1.599 178.895 177.300 -0.008 0.000 1.153 271 P CA 2.052 65.148 63.100 -0.007 0.000 0.858 271 P CB -0.225 31.471 31.700 -0.005 0.000 0.789 272 A N -0.742 122.073 122.820 -0.008 0.000 1.898 272 A HA -0.158 4.162 4.320 0.001 0.000 0.216 272 A C 2.093 179.671 177.584 -0.011 0.000 1.181 272 A CA 1.434 53.466 52.037 -0.009 0.000 0.620 272 A CB -1.373 17.621 19.000 -0.009 0.000 0.819 272 A HN 0.043 nan 8.150 nan 0.000 0.442 273 I N -0.255 120.308 120.570 -0.011 0.000 2.353 273 I HA -0.142 4.028 4.170 0.001 0.000 0.248 273 I C 2.350 178.460 176.117 -0.012 0.000 1.119 273 I CA 1.514 62.806 61.300 -0.012 0.000 1.417 273 I CB -1.405 36.589 38.000 -0.010 0.000 1.078 273 I HN 0.546 nan 8.210 nan 0.000 0.421 274 E N 1.309 121.502 120.200 -0.011 0.000 2.110 274 E HA -0.194 4.157 4.350 0.001 0.000 0.193 274 E C 2.295 178.888 176.600 -0.013 0.000 0.988 274 E CA 1.271 57.665 56.400 -0.011 0.000 0.804 274 E CB 0.125 29.819 29.700 -0.010 0.000 0.745 274 E HN 0.418 nan 8.360 nan 0.000 0.458 275 A N 0.994 123.807 122.820 -0.012 0.000 1.940 275 A HA -0.178 4.142 4.320 0.001 0.000 0.219 275 A C 2.117 179.692 177.584 -0.016 0.000 1.176 275 A CA 1.238 53.267 52.037 -0.013 0.000 0.631 275 A CB -0.535 18.458 19.000 -0.011 0.000 0.814 275 A HN 0.329 nan 8.150 nan 0.000 0.446 276 I N -0.845 119.715 120.570 -0.017 0.000 2.252 276 I HA -0.267 3.903 4.170 0.001 0.000 0.245 276 I C 2.823 178.926 176.117 -0.024 0.000 1.102 276 I CA 1.658 62.946 61.300 -0.021 0.000 1.385 276 I CB -0.404 37.583 38.000 -0.022 0.000 1.064 276 I HN 0.544 nan 8.210 nan 0.000 0.414 277 Q N 1.439 121.225 119.800 -0.023 0.000 2.061 277 Q HA -0.272 4.068 4.340 0.001 0.000 0.204 277 Q C 2.335 178.316 176.000 -0.031 0.000 0.984 277 Q CA 1.679 57.465 55.803 -0.027 0.000 0.846 277 Q CB -0.056 28.670 28.738 -0.021 0.000 0.902 277 Q HN 0.255 nan 8.270 nan 0.000 0.421 278 K N 0.851 121.237 120.400 -0.024 0.000 2.025 278 K HA -0.175 4.146 4.320 0.001 0.000 0.207 278 K C 1.704 178.290 176.600 -0.024 0.000 1.049 278 K CA 1.672 57.946 56.287 -0.023 0.000 0.933 278 K CB -0.134 32.356 32.500 -0.016 0.000 0.714 278 K HN 0.292 nan 8.250 nan 0.000 0.438 279 E N 0.064 120.251 120.200 -0.022 0.000 2.110 279 E HA -0.127 4.224 4.350 0.001 0.000 0.193 279 E C 1.825 178.410 176.600 -0.026 0.000 0.988 279 E CA 1.020 57.407 56.400 -0.021 0.000 0.804 279 E CB 0.125 29.814 29.700 -0.019 0.000 0.745 279 E HN 0.262 nan 8.360 nan 0.000 0.458 280 R N 0.276 120.756 120.500 -0.033 0.000 2.317 280 R HA 0.063 4.403 4.340 0.001 0.000 0.208 280 R C 0.251 176.517 176.300 -0.055 0.000 0.914 280 R CA 0.098 56.174 56.100 -0.040 0.000 1.060 280 R CB 0.012 30.288 30.300 -0.041 0.000 1.015 280 R HN 0.056 nan 8.270 nan 0.000 0.498 281 N N 1.312 119.979 118.700 -0.056 0.000 2.738 281 N HA -0.179 4.561 4.740 0.001 0.000 0.249 281 N C -1.067 174.370 175.510 -0.123 0.000 1.047 281 N CA 0.394 53.400 53.050 -0.073 0.000 0.707 281 N CB -1.192 37.255 38.487 -0.066 0.000 0.937 281 N HN 0.264 nan 8.380 nan 0.000 0.545 282 I N 0.650 121.154 120.570 -0.110 0.000 2.371 282 I HA 0.115 4.286 4.170 0.001 0.000 0.290 282 I C 0.746 176.778 176.117 -0.141 0.000 1.028 282 I CA -0.318 60.894 61.300 -0.147 0.000 1.345 282 I CB 1.117 39.068 38.000 -0.081 0.000 1.407 282 I HN 0.084 nan 8.210 nan 0.000 0.501 283 T N 6.849 121.265 114.554 -0.229 0.000 2.817 283 T HA 0.312 4.663 4.350 0.001 0.000 0.293 283 T C 0.151 174.840 174.700 -0.020 0.000 0.964 283 T CA -0.399 61.636 62.100 -0.107 0.000 1.085 283 T CB 0.622 69.449 68.868 -0.068 0.000 0.921 283 T HN 0.498 nan 8.240 nan 0.000 0.502 284 R N 2.724 123.230 120.500 0.011 0.000 2.607 284 R HA 0.259 4.599 4.340 0.001 0.000 0.278 284 R C -0.799 175.525 176.300 0.040 0.000 1.637 284 R CA -0.315 55.798 56.100 0.022 0.000 1.325 284 R CB 0.583 30.885 30.300 0.004 0.000 1.211 284 R HN 0.657 nan 8.270 nan 0.000 0.565 285 E N 1.971 122.216 120.200 0.075 0.000 2.212 285 E HA 0.350 4.700 4.350 0.001 0.000 0.270 285 E C -0.484 176.192 176.600 0.128 0.000 0.956 285 E CA -1.007 55.454 56.400 0.101 0.000 0.825 285 E CB 1.885 31.668 29.700 0.138 0.000 1.167 285 E HN 0.276 nan 8.360 nan 0.000 0.400 286 R N 1.064 121.646 120.500 0.136 0.000 2.679 286 R HA 0.191 4.531 4.340 0.001 0.000 0.268 286 R C -0.733 175.726 176.300 0.264 0.000 1.044 286 R CA 0.233 56.445 56.100 0.186 0.000 1.105 286 R CB 0.357 30.760 30.300 0.171 0.000 0.989 286 R HN 0.350 nan 8.270 nan 0.000 0.447 287 F N 3.605 123.638 119.950 0.138 0.000 2.579 287 F HA 0.358 4.886 4.527 0.001 0.000 0.325 287 F C -1.760 174.137 175.800 0.161 0.000 1.162 287 F CA -1.169 56.919 58.000 0.146 0.000 0.946 287 F CB 1.068 40.091 39.000 0.038 0.000 1.211 287 F HN 0.266 nan 8.300 nan 0.000 0.447 288 L N 7.665 128.538 121.223 -0.582 0.000 2.376 288 L HA 0.482 4.822 4.340 0.001 0.000 0.275 288 L C 0.043 176.578 176.870 -0.559 0.000 0.987 288 L CA -0.292 54.283 54.840 -0.441 0.000 0.828 288 L CB 1.794 43.701 42.059 -0.254 0.000 1.249 288 L HN 0.578 nan 8.230 nan 0.000 0.409 289 V N 5.720 125.387 119.914 -0.412 0.000 2.594 289 V HA -0.137 3.984 4.120 0.001 0.000 0.253 289 V C 1.586 177.818 176.094 0.230 0.000 1.069 289 V CA 1.547 63.816 62.300 -0.051 0.000 1.082 289 V CB -0.249 31.644 31.823 0.116 0.000 0.680 289 V HN 0.746 nan 8.190 nan 0.000 0.469 290 L N 0.233 121.479 121.223 0.037 0.000 2.549 290 L HA -0.019 4.322 4.340 0.001 0.000 0.229 290 L C 1.785 178.533 176.870 -0.204 0.000 1.158 290 L CA 1.407 56.255 54.840 0.013 0.000 0.842 290 L CB -2.282 39.700 42.059 -0.128 0.000 0.952 290 L HN 0.514 nan 8.230 nan 0.000 0.452 291 N N -0.971 117.536 118.700 -0.321 0.000 2.398 291 N HA -0.037 4.704 4.740 0.001 0.000 0.188 291 N C -0.171 174.847 175.510 -0.820 0.000 1.122 291 N CA 0.132 52.806 53.050 -0.628 0.000 0.866 291 N CB 0.215 38.206 38.487 -0.827 0.000 0.970 291 N HN 0.319 nan 8.380 nan 0.000 0.462 292 Y N -0.317 119.918 120.300 -0.107 0.000 2.685 292 Y HA 0.188 4.738 4.550 0.001 0.000 0.257 292 Y C 0.961 176.702 175.900 -0.264 0.000 1.053 292 Y CA -0.799 57.271 58.100 -0.050 0.000 1.106 292 Y CB -0.049 38.497 38.460 0.145 0.000 1.193 292 Y HN -0.028 nan 8.280 nan 0.000 0.602 293 K N 0.075 120.114 120.400 -0.600 0.000 2.211 293 K HA -0.221 4.100 4.320 0.001 0.000 0.204 293 K C 1.235 177.467 176.600 -0.614 0.000 1.047 293 K CA 2.019 57.508 56.287 -1.330 0.000 0.935 293 K CB -0.134 31.797 32.500 -0.947 0.000 0.728 293 K HN 0.437 nan 8.250 nan 0.000 0.452 294 D N 1.407 121.658 120.400 -0.248 0.000 2.378 294 D HA -0.133 4.507 4.640 0.001 0.000 0.227 294 D C 0.918 177.238 176.300 0.033 0.000 1.012 294 D CA 0.696 54.646 54.000 -0.083 0.000 0.905 294 D CB 0.178 40.947 40.800 -0.050 0.000 0.895 294 D HN 0.331 nan 8.370 nan 0.000 0.532 295 K N -1.019 119.454 120.400 0.121 0.000 2.358 295 K HA 0.130 4.451 4.320 0.001 0.000 0.200 295 K C 1.132 177.944 176.600 0.354 0.000 1.030 295 K CA -0.399 56.020 56.287 0.219 0.000 1.097 295 K CB 0.289 32.937 32.500 0.246 0.000 0.862 295 K HN -0.064 nan 8.250 nan 0.000 0.534 296 F N 1.916 121.918 119.950 0.087 0.000 2.075 296 F HA -0.169 4.359 4.527 0.001 0.000 0.297 296 F C 2.468 178.307 175.800 0.066 0.000 1.113 296 F CA 1.444 59.496 58.000 0.087 0.000 1.218 296 F CB -0.848 38.202 39.000 0.084 0.000 0.984 296 F HN 0.112 nan 8.300 nan 0.000 0.472 297 E N 1.188 121.541 120.200 0.255 0.000 2.038 297 E HA -0.161 4.189 4.350 0.001 0.000 0.195 297 E C -0.682 175.976 176.600 0.097 0.000 1.000 297 E CA 1.699 58.187 56.400 0.147 0.000 0.803 297 E CB -1.714 28.046 29.700 0.100 0.000 0.750 297 E HN 0.158 nan 8.360 nan 0.000 0.448 298 P HA -0.068 nan 4.420 nan 0.000 0.218 298 P C 1.515 178.821 177.300 0.010 0.000 1.149 298 P CA 1.867 64.986 63.100 0.031 0.000 0.817 298 P CB -0.320 31.398 31.700 0.029 0.000 0.785 299 G N 0.855 109.691 108.800 0.061 0.000 2.433 299 G HA2 -0.201 3.760 3.960 0.001 0.000 0.216 299 G HA3 -0.201 3.760 3.960 0.001 0.000 0.216 299 G C 1.580 176.488 174.900 0.013 0.000 1.186 299 G CA 0.427 45.549 45.100 0.036 0.000 0.779 299 G HN 0.114 nan 8.290 nan 0.000 0.543 300 I N 1.021 121.623 120.570 0.054 0.000 2.208 300 I HA -0.101 4.069 4.170 0.001 0.000 0.245 300 I C 2.845 178.987 176.117 0.042 0.000 1.097 300 I CA 0.951 62.292 61.300 0.069 0.000 1.363 300 I CB -0.996 37.077 38.000 0.123 0.000 1.051 300 I HN 0.172 nan 8.210 nan 0.000 0.413 301 L N -0.080 121.155 121.223 0.020 0.000 2.083 301 L HA -0.238 4.103 4.340 0.001 0.000 0.209 301 L C 2.609 179.416 176.870 -0.106 0.000 1.083 301 L CA 1.131 55.963 54.840 -0.014 0.000 0.752 301 L CB -0.600 41.450 42.059 -0.014 0.000 0.899 301 L HN 0.261 nan 8.230 nan 0.000 0.433 302 Q N 0.683 120.366 119.800 -0.194 0.000 2.079 302 Q HA -0.143 4.198 4.340 0.001 0.000 0.200 302 Q C 2.142 177.862 176.000 -0.467 0.000 0.974 302 Q CA 1.605 57.130 55.803 -0.463 0.000 0.840 302 Q CB -0.269 28.116 28.738 -0.590 0.000 0.898 302 Q HN 0.433 nan 8.270 nan 0.000 0.430 303 L N -0.223 120.908 121.223 -0.152 0.000 2.046 303 L HA -0.155 4.185 4.340 0.001 0.000 0.208 303 L C 2.574 179.529 176.870 0.141 0.000 1.077 303 L CA 1.459 56.361 54.840 0.103 0.000 0.747 303 L CB -0.744 41.384 42.059 0.115 0.000 0.896 303 L HN 0.264 nan 8.230 nan 0.000 0.432 304 S N -0.514 115.235 115.700 0.082 0.000 2.356 304 S HA -0.252 4.219 4.470 0.001 0.000 0.223 304 S C 1.986 176.676 174.600 0.149 0.000 1.032 304 S CA 1.560 59.853 58.200 0.155 0.000 1.005 304 S CB -0.130 63.140 63.200 0.117 0.000 0.867 304 S HN 0.458 nan 8.310 nan 0.000 0.449 305 Q N -0.617 119.188 119.800 0.008 0.000 2.096 305 Q HA -0.135 4.205 4.340 0.001 0.000 0.204 305 Q C 2.003 178.026 176.000 0.038 0.000 0.982 305 Q CA 1.615 57.394 55.803 -0.040 0.000 0.850 305 Q CB -0.295 28.342 28.738 -0.168 0.000 0.901 305 Q HN 0.644 nan 8.270 nan 0.000 0.422 306 W N 0.066 121.355 121.300 -0.018 0.000 2.363 306 W HA -0.152 4.508 4.660 0.001 0.000 0.296 306 W C 2.096 178.610 176.519 -0.007 0.000 1.212 306 W CA 0.438 57.727 57.345 -0.095 0.000 1.260 306 W CB -0.927 28.480 29.460 -0.088 0.000 1.131 306 W HN 0.165 nan 8.180 nan 0.000 0.530 307 F N 1.751 121.802 119.950 0.167 0.000 2.102 307 F HA -0.164 4.363 4.527 0.001 0.000 0.298 307 F C 2.100 177.926 175.800 0.043 0.000 1.105 307 F CA 1.893 59.937 58.000 0.074 0.000 1.239 307 F CB -0.596 38.424 39.000 0.034 0.000 0.991 307 F HN -0.252 nan 8.300 nan 0.000 0.474 308 K N 0.105 120.381 120.400 -0.208 0.000 2.283 308 K HA -0.131 4.189 4.320 0.001 0.000 0.202 308 K C 1.661 178.141 176.600 -0.200 0.000 1.048 308 K CA 1.452 57.557 56.287 -0.304 0.000 0.948 308 K CB -0.239 32.195 32.500 -0.110 0.000 0.742 308 K HN 0.421 nan 8.250 nan 0.000 0.458 309 E N -0.252 119.886 120.200 -0.103 0.000 2.502 309 E HA -0.010 4.341 4.350 0.001 0.000 0.194 309 E C 0.663 177.208 176.600 -0.092 0.000 1.062 309 E CA 0.252 56.607 56.400 -0.075 0.000 0.867 309 E CB 0.266 29.951 29.700 -0.025 0.000 0.888 309 E HN 0.463 nan 8.360 nan 0.000 0.510 310 G N 1.766 110.488 108.800 -0.130 0.000 2.143 310 G HA2 -0.345 3.615 3.960 0.001 0.000 0.248 310 G HA3 -0.345 3.615 3.960 0.001 0.000 0.248 310 G C 0.773 175.647 174.900 -0.044 0.000 0.991 310 G CA 0.847 45.884 45.100 -0.105 0.000 0.689 310 G HN 0.277 nan 8.290 nan 0.000 0.522 311 K N -1.380 119.000 120.400 -0.034 0.000 2.214 311 K HA 0.328 4.649 4.320 0.001 0.000 0.201 311 K C 0.990 177.687 176.600 0.161 0.000 1.049 311 K CA 0.109 56.371 56.287 -0.041 0.000 0.978 311 K CB 0.390 32.662 32.500 -0.381 0.000 0.842 311 K HN 0.298 nan 8.250 nan 0.000 0.474 312 L N 2.694 124.049 121.223 0.220 0.000 2.281 312 L HA 0.143 4.484 4.340 0.001 0.000 0.285 312 L C -0.909 176.091 176.870 0.217 0.000 1.074 312 L CA -0.116 54.916 54.840 0.319 0.000 0.817 312 L CB 0.505 42.797 42.059 0.387 0.000 1.168 312 L HN -0.141 nan 8.230 nan 0.000 0.434 313 K N 7.024 127.494 120.400 0.117 0.000 2.227 313 K HA 0.430 4.750 4.320 0.001 0.000 0.280 313 K C -0.677 175.890 176.600 -0.056 0.000 1.041 313 K CA -0.153 56.166 56.287 0.054 0.000 0.905 313 K CB 1.294 33.814 32.500 0.032 0.000 1.068 313 K HN 0.604 nan 8.250 nan 0.000 0.470 314 I N 4.009 124.482 120.570 -0.162 0.000 2.330 314 I HA 0.173 4.343 4.170 0.001 0.000 0.289 314 I C 0.147 176.077 176.117 -0.312 0.000 1.001 314 I CA -0.744 60.307 61.300 -0.415 0.000 1.193 314 I CB 0.894 38.281 38.000 -1.023 0.000 1.345 314 I HN 0.072 nan 8.210 nan 0.000 0.461 315 K N 7.106 127.368 120.400 -0.231 0.000 2.182 315 K HA 0.562 4.883 4.320 0.001 0.000 0.262 315 K C -0.465 176.059 176.600 -0.127 0.000 0.957 315 K CA -0.520 55.683 56.287 -0.140 0.000 0.842 315 K CB 2.077 34.514 32.500 -0.104 0.000 1.099 315 K HN 0.721 nan 8.250 nan 0.000 0.438 316 E N -0.027 120.132 120.200 -0.068 0.000 2.433 316 E HA 0.502 4.853 4.350 0.001 0.000 0.278 316 E C -1.133 175.451 176.600 -0.027 0.000 0.976 316 E CA -0.880 55.493 56.400 -0.045 0.000 0.793 316 E CB 1.602 31.292 29.700 -0.017 0.000 1.311 316 E HN 0.204 nan 8.360 nan 0.000 0.460 317 T N 1.037 115.575 114.554 -0.026 0.000 2.812 317 T HA 0.447 4.797 4.350 0.001 0.000 0.282 317 T C -0.839 173.853 174.700 -0.014 0.000 0.990 317 T CA -0.573 61.516 62.100 -0.019 0.000 0.960 317 T CB 1.380 70.233 68.868 -0.025 0.000 0.948 317 T HN 0.342 nan 8.240 nan 0.000 0.438 318 V N 4.709 124.621 119.914 -0.005 0.000 2.459 318 V HA 0.584 4.705 4.120 0.001 0.000 0.295 318 V C -0.242 175.850 176.094 -0.003 0.000 1.029 318 V CA -0.815 61.488 62.300 0.004 0.000 0.874 318 V CB 1.636 33.475 31.823 0.025 0.000 0.985 318 V HN 0.794 nan 8.190 nan 0.000 0.438 319 I N 3.900 124.463 120.570 -0.013 0.000 2.530 319 I HA 0.477 4.648 4.170 0.001 0.000 0.297 319 I C -0.407 175.693 176.117 -0.029 0.000 1.011 319 I CA -0.607 60.678 61.300 -0.024 0.000 1.107 319 I CB 2.099 40.077 38.000 -0.037 0.000 1.285 319 I HN 0.576 nan 8.210 nan 0.000 0.436 320 N N 3.873 122.555 118.700 -0.030 0.000 2.399 320 N HA 0.615 5.355 4.740 0.001 0.000 0.295 320 N C -0.259 175.220 175.510 -0.053 0.000 1.048 320 N CA -0.132 52.895 53.050 -0.038 0.000 0.886 320 N CB 2.055 40.527 38.487 -0.026 0.000 1.185 320 N HN 0.890 nan 8.380 nan 0.000 0.487 321 G N 0.525 109.283 108.800 -0.070 0.000 3.055 321 G HA2 -0.193 3.768 3.960 0.001 0.000 0.686 321 G HA3 -0.193 3.768 3.960 0.001 0.000 0.686 321 G C 0.454 175.298 174.900 -0.094 0.000 1.087 321 G CA -0.650 44.407 45.100 -0.072 0.000 0.779 321 G HN 0.501 nan 8.290 nan 0.000 0.599 322 L N 1.338 122.505 121.223 -0.092 0.000 2.127 322 L HA -0.021 4.320 4.340 0.001 0.000 0.211 322 L C 2.875 179.695 176.870 -0.083 0.000 1.089 322 L CA 2.838 57.613 54.840 -0.108 0.000 0.757 322 L CB -0.180 41.843 42.059 -0.060 0.000 0.899 322 L HN 0.877 nan 8.230 nan 0.000 0.434 323 E N -1.328 118.843 120.200 -0.048 0.000 2.401 323 E HA -0.221 4.130 4.350 0.001 0.000 0.199 323 E C 0.671 177.254 176.600 -0.028 0.000 1.023 323 E CA 1.040 57.427 56.400 -0.022 0.000 0.859 323 E CB -0.599 29.096 29.700 -0.009 0.000 0.780 323 E HN 0.586 nan 8.360 nan 0.000 0.523 324 N N 0.149 118.813 118.700 -0.061 0.000 2.235 324 N HA 0.104 4.845 4.740 0.001 0.000 0.209 324 N C 1.236 176.675 175.510 -0.118 0.000 1.122 324 N CA -0.037 52.976 53.050 -0.061 0.000 0.845 324 N CB 0.208 38.664 38.487 -0.052 0.000 1.004 324 N HN 0.146 nan 8.380 nan 0.000 0.499 325 M N -0.005 119.472 119.600 -0.204 0.000 2.080 325 M HA -0.041 4.440 4.480 0.001 0.000 0.260 325 M C 2.167 178.288 176.300 -0.297 0.000 1.068 325 M CA 1.211 56.273 55.300 -0.397 0.000 1.109 325 M CB -1.450 30.746 32.600 -0.673 0.000 1.342 325 M HN 0.111 nan 8.290 nan 0.000 0.405 326 G N -0.258 108.435 108.800 -0.178 0.000 2.402 326 G HA2 -0.045 3.916 3.960 0.001 0.000 0.216 326 G HA3 -0.045 3.916 3.960 0.001 0.000 0.216 326 G C 1.673 176.675 174.900 0.171 0.000 1.162 326 G CA 1.164 46.277 45.100 0.021 0.000 0.777 326 G HN 0.547 nan 8.290 nan 0.000 0.539 327 A N 1.154 124.029 122.820 0.092 0.000 1.933 327 A HA 0.254 4.575 4.320 0.001 0.000 0.218 327 A C 2.791 180.405 177.584 0.050 0.000 1.175 327 A CA 2.245 54.329 52.037 0.078 0.000 0.628 327 A CB -0.714 18.311 19.000 0.041 0.000 0.814 327 A HN 0.761 nan 8.150 nan 0.000 0.444 328 A N -1.304 121.521 122.820 0.008 0.000 1.930 328 A HA -0.017 4.303 4.320 0.001 0.000 0.217 328 A C 2.065 179.675 177.584 0.044 0.000 1.175 328 A CA 1.453 53.486 52.037 -0.007 0.000 0.627 328 A CB -0.680 18.278 19.000 -0.070 0.000 0.815 328 A HN 0.683 nan 8.150 nan 0.000 0.443 329 F N 0.400 120.330 119.950 -0.033 0.000 2.102 329 F HA -0.206 4.322 4.527 0.001 0.000 0.298 329 F C 2.512 178.377 175.800 0.110 0.000 1.105 329 F CA 2.211 60.248 58.000 0.061 0.000 1.239 329 F CB -0.202 38.877 39.000 0.132 0.000 0.991 329 F HN 0.355 nan 8.300 nan 0.000 0.474 330 Q N -0.501 119.331 119.800 0.054 0.000 2.124 330 Q HA -0.220 4.120 4.340 0.001 0.000 0.202 330 Q C 2.384 178.334 176.000 -0.082 0.000 0.977 330 Q CA 1.774 57.565 55.803 -0.022 0.000 0.850 330 Q CB -0.304 28.509 28.738 0.125 0.000 0.901 330 Q HN 0.456 nan 8.270 nan 0.000 0.429 331 S N -0.201 115.471 115.700 -0.046 0.000 2.355 331 S HA -0.143 4.327 4.470 0.001 0.000 0.222 331 S C 1.903 176.457 174.600 -0.077 0.000 1.031 331 S CA 1.227 59.400 58.200 -0.045 0.000 0.993 331 S CB -0.267 62.918 63.200 -0.024 0.000 0.859 331 S HN 0.516 nan 8.310 nan 0.000 0.453 332 M N 0.731 120.268 119.600 -0.106 0.000 2.117 332 M HA -0.052 4.428 4.480 0.001 0.000 0.262 332 M C 1.791 178.006 176.300 -0.142 0.000 1.065 332 M CA 1.695 56.932 55.300 -0.105 0.000 1.114 332 M CB -0.803 31.744 32.600 -0.087 0.000 1.361 332 M HN 0.332 nan 8.290 nan 0.000 0.408 333 M N 0.318 119.759 119.600 -0.264 0.000 2.279 333 M HA -0.095 4.386 4.480 0.001 0.000 0.264 333 M C 1.612 177.846 176.300 -0.109 0.000 1.062 333 M CA 1.815 56.974 55.300 -0.235 0.000 1.099 333 M CB -1.644 30.728 32.600 -0.381 0.000 1.394 333 M HN 0.481 nan 8.290 nan 0.000 0.426 334 T N -3.585 110.918 114.554 -0.085 0.000 3.214 334 T HA 0.492 4.842 4.350 0.001 0.000 0.264 334 T C 1.138 175.828 174.700 -0.017 0.000 1.012 334 T CA 0.380 62.460 62.100 -0.033 0.000 0.901 334 T CB -0.021 68.835 68.868 -0.021 0.000 1.070 334 T HN 0.557 nan 8.240 nan 0.000 0.561 335 G N 0.404 109.190 108.800 -0.024 0.000 2.157 335 G HA2 -0.202 3.759 3.960 0.001 0.000 0.248 335 G HA3 -0.202 3.759 3.960 0.001 0.000 0.248 335 G C 1.083 175.968 174.900 -0.026 0.000 0.979 335 G CA -0.081 45.010 45.100 -0.015 0.000 0.650 335 G HN 0.899 nan 8.290 nan 0.000 0.529 336 G N 0.533 109.314 108.800 -0.031 0.000 2.471 336 G HA2 0.080 4.040 3.960 0.001 0.000 0.219 336 G HA3 0.080 4.040 3.960 0.001 0.000 0.219 336 G C 0.759 175.640 174.900 -0.031 0.000 1.125 336 G CA 1.009 46.092 45.100 -0.029 0.000 0.775 336 G HN 1.009 nan 8.290 nan 0.000 0.548 337 N N 0.107 118.787 118.700 -0.033 0.000 2.473 337 N HA 0.361 5.101 4.740 0.001 0.000 0.291 337 N C -1.023 174.463 175.510 -0.040 0.000 1.083 337 N CA -0.603 52.427 53.050 -0.034 0.000 0.951 337 N CB 1.974 40.442 38.487 -0.032 0.000 1.164 337 N HN 0.003 nan 8.380 nan 0.000 0.480 338 I N 1.001 121.543 120.570 -0.045 0.000 2.339 338 I HA 0.389 4.560 4.170 0.001 0.000 0.290 338 I C 1.153 177.234 176.117 -0.060 0.000 0.994 338 I CA -0.148 61.117 61.300 -0.058 0.000 1.191 338 I CB 0.974 38.937 38.000 -0.062 0.000 1.343 338 I HN 0.926 nan 8.210 nan 0.000 0.458 339 G N 5.568 114.326 108.800 -0.069 0.000 2.598 339 G HA2 -0.288 3.673 3.960 0.001 0.000 0.244 339 G HA3 -0.288 3.673 3.960 0.001 0.000 0.244 339 G C -0.281 174.585 174.900 -0.058 0.000 1.302 339 G CA -0.469 44.585 45.100 -0.075 0.000 0.903 339 G HN 0.680 nan 8.290 nan 0.000 0.575 340 K N 0.394 120.755 120.400 -0.065 0.000 2.379 340 K HA 0.501 4.821 4.320 0.001 0.000 0.284 340 K C 0.430 177.012 176.600 -0.030 0.000 1.044 340 K CA 0.210 56.471 56.287 -0.043 0.000 0.974 340 K CB 0.965 33.432 32.500 -0.055 0.000 0.962 340 K HN 0.722 nan 8.250 nan 0.000 0.474 341 Q N 4.586 124.377 119.800 -0.016 0.000 2.288 341 Q HA 0.290 4.631 4.340 0.001 0.000 0.258 341 Q C -0.888 175.103 176.000 -0.015 0.000 0.957 341 Q CA 0.009 55.802 55.803 -0.016 0.000 0.919 341 Q CB 0.484 29.217 28.738 -0.009 0.000 1.185 341 Q HN 0.552 nan 8.270 nan 0.000 0.408 342 I N 4.135 124.692 120.570 -0.022 0.000 2.689 342 I HA 0.447 4.617 4.170 0.001 0.000 0.299 342 I C -0.854 175.252 176.117 -0.020 0.000 1.059 342 I CA -0.952 60.336 61.300 -0.020 0.000 1.055 342 I CB 2.075 40.058 38.000 -0.028 0.000 1.243 342 I HN 0.385 nan 8.210 nan 0.000 0.425 343 V N 3.673 123.566 119.914 -0.034 0.000 2.448 343 V HA 0.276 4.396 4.120 0.001 0.000 0.295 343 V C -0.189 175.904 176.094 -0.002 0.000 1.025 343 V CA -0.691 61.570 62.300 -0.065 0.000 0.859 343 V CB 1.996 33.704 31.823 -0.191 0.000 0.988 343 V HN 0.900 nan 8.190 nan 0.000 0.431 344 C N 6.590 125.899 119.300 0.015 0.000 2.373 344 C HA 0.431 4.891 4.460 0.001 0.000 0.354 344 C C 1.499 176.397 174.990 -0.154 0.000 1.249 344 C CA -0.382 58.612 59.018 -0.040 0.000 1.784 344 C CB -0.905 26.853 27.740 0.030 0.000 2.408 344 C HN 0.785 nan 8.230 nan 0.000 0.542 345 I N 3.826 124.245 120.570 -0.252 0.000 3.081 345 I HA 0.178 4.348 4.170 0.001 0.000 0.274 345 I C 1.199 177.214 176.117 -0.170 0.000 1.178 345 I CA 0.911 62.097 61.300 -0.189 0.000 1.460 345 I CB -0.934 36.960 38.000 -0.177 0.000 1.137 345 I HN 0.714 nan 8.210 nan 0.000 0.443 346 S N -0.268 115.283 115.700 -0.248 0.000 2.578 346 S HA 0.360 4.830 4.470 0.001 0.000 0.272 346 S C -0.531 173.933 174.600 -0.226 0.000 1.145 346 S CA -0.474 57.619 58.200 -0.177 0.000 0.835 346 S CB 1.255 64.389 63.200 -0.111 0.000 1.104 346 S HN 0.225 nan 8.310 nan 0.000 0.458 347 E N 0.724 120.850 120.200 -0.124 0.000 2.693 347 E HA 0.139 4.490 4.350 0.001 0.000 0.214 347 E C -0.905 175.679 176.600 -0.027 0.000 0.990 347 E CA -0.143 56.208 56.400 -0.082 0.000 1.047 347 E CB 0.795 30.465 29.700 -0.049 0.000 1.039 347 E HN 0.459 nan 8.360 nan 0.000 0.475 348 E N 2.042 122.228 120.200 -0.024 0.000 1.944 348 E HA 0.024 4.375 4.350 0.001 0.000 0.272 348 E C 0.193 176.811 176.600 0.031 0.000 1.195 348 E CA 0.016 56.418 56.400 0.003 0.000 0.926 348 E CB -0.150 29.549 29.700 -0.002 0.000 1.051 348 E HN 0.376 nan 8.360 nan 0.000 0.404 349 I N 1.344 121.947 120.570 0.054 0.000 3.707 349 I HA 0.403 4.573 4.170 0.001 0.000 0.330 349 I C -0.234 175.921 176.117 0.064 0.000 1.572 349 I CA -0.457 60.899 61.300 0.093 0.000 1.104 349 I CB -0.101 38.019 38.000 0.200 0.000 1.240 349 I HN 0.282 nan 8.210 nan 0.000 0.475 350 S N 0.000 115.721 115.700 0.035 0.000 2.498 350 S HA 0.000 4.470 4.470 0.001 0.000 0.327 350 S CA 0.000 58.216 58.200 0.026 0.000 1.107 350 S CB 0.000 63.220 63.200 0.033 0.000 0.593 350 S HN 0.000 nan 8.310 nan 0.000 0.517