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 3l8q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAPTSSIEIV LDKTTASVGE IVTASINIKN ITNFSGCQLN MKYDPAVLQP DATA SEQUENCE VTSSGVAYTK STMPGAGTIL NSDFNLRQVA DNDLEKGILN FSKAYVSLDD DATA SEQUENCE YRTAAAPEQT GTVAVVKFKV LKEETSSISF EDTTSVPNAI DGTVLFDWNG DATA SEQUENCE DRIQSGYSVI QPAVINLDMT KASYITMGYD KNAAEVGEII KATVKINKIT DATA SEQUENCE NFSGYQVNIK YDPTVLQAVN PKTGVAYTNS SLPTSGELLV SEDYGPIVQG DATA SEQUENCE VHKISEGILN LSRSYTALEV YRASESPEET GTLAVVGFKV LQKKATTVVF DATA SEQUENCE EDSETMPNGI TGTTLFNWYG NRIQSGYFVI QPGEINSA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 A N 1.779 124.581 122.820 -0.031 0.000 2.462 2 A HA 0.567 4.972 4.320 0.141 0.000 0.243 2 A C -2.050 175.501 177.584 -0.055 0.000 1.076 2 A CA -0.863 51.159 52.037 -0.025 0.000 0.773 2 A CB -0.442 18.540 19.000 -0.030 0.000 1.010 2 A HN 0.551 nan 8.150 nan 0.000 0.493 3 P HA 0.078 nan 4.420 nan 0.000 0.266 3 P C 0.884 178.180 177.300 -0.006 0.000 1.381 3 P CA 0.269 63.364 63.100 -0.009 0.000 0.940 3 P CB 0.212 31.907 31.700 -0.008 0.000 1.435 4 T N -0.980 113.562 114.554 -0.021 0.000 2.720 4 T HA -0.059 4.375 4.350 0.141 0.000 0.268 4 T C 1.020 175.713 174.700 -0.013 0.000 1.037 4 T CA 1.260 63.346 62.100 -0.022 0.000 1.144 4 T CB -0.506 68.344 68.868 -0.030 0.000 0.864 4 T HN 0.159 nan 8.240 nan 0.000 0.444 5 S N 2.037 117.737 115.700 0.000 0.000 2.474 5 S HA 0.503 5.058 4.470 0.141 0.000 0.276 5 S C 0.073 174.711 174.600 0.063 0.000 1.227 5 S CA -0.776 57.434 58.200 0.016 0.000 1.050 5 S CB 0.561 63.781 63.200 0.034 0.000 0.939 5 S HN 0.613 nan 8.310 nan 0.000 0.490 6 S N 2.831 118.552 115.700 0.035 0.000 2.588 6 S HA 0.710 5.265 4.470 0.141 0.000 0.269 6 S C -1.075 173.533 174.600 0.014 0.000 1.157 6 S CA -0.934 57.316 58.200 0.084 0.000 0.824 6 S CB 1.052 64.287 63.200 0.059 0.000 1.126 6 S HN 0.622 nan 8.310 nan 0.000 0.464 7 I N 0.600 121.221 120.570 0.085 0.000 2.569 7 I HA 0.732 4.987 4.170 0.141 0.000 0.296 7 I C -0.900 175.314 176.117 0.161 0.000 1.028 7 I CA -0.324 61.009 61.300 0.054 0.000 1.082 7 I CB 1.708 39.702 38.000 -0.010 0.000 1.264 7 I HN 0.986 nan 8.210 nan 0.000 0.429 8 E N 6.682 126.980 120.200 0.164 0.000 2.366 8 E HA 0.472 4.907 4.350 0.141 0.000 0.278 8 E C -1.714 174.979 176.600 0.154 0.000 0.923 8 E CA -0.745 55.746 56.400 0.152 0.000 0.761 8 E CB 2.193 31.941 29.700 0.080 0.000 1.231 8 E HN 0.577 nan 8.360 nan 0.000 0.443 9 I N 3.376 123.995 120.570 0.081 0.000 2.312 9 I HA 0.294 4.548 4.170 0.141 0.000 0.290 9 I C -0.735 175.386 176.117 0.007 0.000 1.008 9 I CA -0.812 60.499 61.300 0.018 0.000 1.226 9 I CB 1.504 39.426 38.000 -0.131 0.000 1.371 9 I HN 0.193 nan 8.210 nan 0.000 0.468 10 V N 7.516 127.444 119.914 0.022 0.000 2.409 10 V HA 0.408 4.612 4.120 0.141 0.000 0.291 10 V C 0.136 176.233 176.094 0.006 0.000 1.020 10 V CA -0.603 61.703 62.300 0.009 0.000 0.848 10 V CB 1.750 33.583 31.823 0.015 0.000 0.990 10 V HN 0.493 nan 8.190 nan 0.000 0.430 11 L N 4.178 125.394 121.223 -0.011 0.000 2.350 11 L HA 0.419 4.843 4.340 0.141 0.000 0.275 11 L C 1.304 178.168 176.870 -0.011 0.000 1.099 11 L CA -0.595 54.238 54.840 -0.011 0.000 0.808 11 L CB 1.170 43.208 42.059 -0.036 0.000 1.149 11 L HN 0.761 nan 8.230 nan 0.000 0.442 12 D N 1.326 121.723 120.400 -0.004 0.000 2.317 12 D HA -0.078 4.647 4.640 0.141 0.000 0.211 12 D C 0.130 176.421 176.300 -0.015 0.000 0.966 12 D CA 0.619 54.615 54.000 -0.007 0.000 0.876 12 D CB 0.266 41.065 40.800 -0.003 0.000 0.927 12 D HN 0.602 nan 8.370 nan 0.000 0.519 13 K N -1.029 119.358 120.400 -0.021 0.000 2.498 13 K HA 0.439 4.844 4.320 0.141 0.000 0.254 13 K C -0.018 176.555 176.600 -0.045 0.000 0.933 13 K CA -0.681 55.588 56.287 -0.030 0.000 0.806 13 K CB 1.576 34.061 32.500 -0.025 0.000 1.301 13 K HN -0.150 nan 8.250 nan 0.000 0.432 14 T N -2.576 111.944 114.554 -0.056 0.000 3.040 14 T HA 0.056 4.491 4.350 0.141 0.000 0.250 14 T C 0.464 175.114 174.700 -0.084 0.000 1.058 14 T CA 0.466 62.519 62.100 -0.079 0.000 0.988 14 T CB -0.192 68.623 68.868 -0.088 0.000 0.993 14 T HN 0.741 nan 8.240 nan 0.000 0.519 15 T N -0.470 114.046 114.554 -0.064 0.000 2.893 15 T HA 0.812 5.246 4.350 0.141 0.000 0.293 15 T C -0.995 173.678 174.700 -0.044 0.000 1.027 15 T CA -0.685 61.380 62.100 -0.059 0.000 0.988 15 T CB 1.991 70.828 68.868 -0.051 0.000 1.043 15 T HN 0.573 nan 8.240 nan 0.000 0.461 16 A N 2.095 124.890 122.820 -0.042 0.000 2.540 16 A HA 0.773 5.178 4.320 0.141 0.000 0.297 16 A C 0.003 177.571 177.584 -0.026 0.000 1.056 16 A CA -0.799 51.220 52.037 -0.030 0.000 0.700 16 A CB 1.257 20.241 19.000 -0.027 0.000 1.280 16 A HN 1.463 nan 8.150 nan 0.000 0.398 17 S N 0.650 116.339 115.700 -0.019 0.000 2.669 17 S HA 0.619 5.174 4.470 0.141 0.000 0.270 17 S C 0.328 174.922 174.600 -0.010 0.000 1.225 17 S CA -0.632 57.559 58.200 -0.014 0.000 0.991 17 S CB 0.999 64.192 63.200 -0.011 0.000 0.987 17 S HN 1.197 nan 8.310 nan 0.000 0.552 18 V N 1.950 121.859 119.914 -0.007 0.000 2.694 18 V HA 0.399 4.604 4.120 0.141 0.000 0.306 18 V C 1.711 177.805 176.094 -0.001 0.000 1.054 18 V CA 1.577 63.876 62.300 -0.003 0.000 1.161 18 V CB -0.314 31.508 31.823 -0.000 0.000 0.916 18 V HN 1.486 nan 8.190 nan 0.000 0.490 19 G N 3.343 112.144 108.800 0.002 0.000 2.225 19 G HA2 -0.209 3.835 3.960 0.141 0.000 0.254 19 G HA3 -0.209 3.835 3.960 0.141 0.000 0.254 19 G C 0.124 175.025 174.900 0.002 0.000 0.988 19 G CA 0.289 45.391 45.100 0.003 0.000 0.625 19 G HN 0.676 nan 8.290 nan 0.000 0.527 20 E N 0.092 120.291 120.200 -0.000 0.000 2.342 20 E HA 0.572 5.007 4.350 0.141 0.000 0.257 20 E C 0.144 176.745 176.600 0.003 0.000 1.150 20 E CA -0.635 55.764 56.400 -0.002 0.000 0.926 20 E CB 0.982 30.678 29.700 -0.006 0.000 1.074 20 E HN 0.179 nan 8.360 nan 0.000 0.449 21 I N 1.870 122.441 120.570 0.001 0.000 2.404 21 I HA 0.249 4.504 4.170 0.141 0.000 0.293 21 I C -0.326 175.798 176.117 0.011 0.000 0.992 21 I CA -0.658 60.645 61.300 0.006 0.000 1.149 21 I CB 1.334 39.331 38.000 -0.006 0.000 1.315 21 I HN 0.201 nan 8.210 nan 0.000 0.446 22 V N 5.295 125.231 119.914 0.036 0.000 2.459 22 V HA 0.393 4.597 4.120 0.141 0.000 0.295 22 V C 0.254 176.388 176.094 0.068 0.000 1.029 22 V CA -0.464 61.861 62.300 0.041 0.000 0.874 22 V CB 1.945 33.788 31.823 0.034 0.000 0.985 22 V HN 0.764 nan 8.190 nan 0.000 0.438 23 T N 4.539 119.115 114.554 0.037 0.000 2.743 23 T HA 0.580 5.015 4.350 0.141 0.000 0.292 23 T C 0.150 174.879 174.700 0.049 0.000 0.972 23 T CA -0.178 61.937 62.100 0.026 0.000 0.967 23 T CB 1.173 70.042 68.868 0.002 0.000 0.926 23 T HN 0.869 nan 8.240 nan 0.000 0.459 24 A N 3.410 126.279 122.820 0.083 0.000 2.260 24 A HA 0.615 5.020 4.320 0.141 0.000 0.312 24 A C 0.406 178.031 177.584 0.067 0.000 1.321 24 A CA -0.609 51.486 52.037 0.097 0.000 0.928 24 A CB 0.315 19.442 19.000 0.211 0.000 1.158 24 A HN 0.668 nan 8.150 nan 0.000 0.542 25 S N 2.301 118.034 115.700 0.055 0.000 2.457 25 S HA 0.449 5.004 4.470 0.141 0.000 0.289 25 S C -0.043 174.613 174.600 0.092 0.000 1.163 25 S CA -0.233 58.002 58.200 0.058 0.000 1.078 25 S CB 0.522 63.744 63.200 0.037 0.000 0.987 25 S HN 0.576 nan 8.310 nan 0.000 0.482 26 I N 4.346 124.996 120.570 0.134 0.000 2.291 26 I HA 0.253 4.507 4.170 0.141 0.000 0.290 26 I C -0.362 175.824 176.117 0.114 0.000 1.050 26 I CA -0.491 60.930 61.300 0.202 0.000 1.245 26 I CB 0.366 38.576 38.000 0.350 0.000 1.405 26 I HN 0.417 nan 8.210 nan 0.000 0.478 27 N N 7.686 126.432 118.700 0.078 0.000 2.362 27 N HA 0.579 5.404 4.740 0.141 0.000 0.298 27 N C -0.592 174.893 175.510 -0.042 0.000 1.048 27 N CA -0.519 52.536 53.050 0.008 0.000 0.858 27 N CB 2.414 40.908 38.487 0.011 0.000 1.218 27 N HN 0.523 nan 8.380 nan 0.000 0.488 28 I N -2.021 118.468 120.570 -0.135 0.000 2.648 28 I HA 0.633 4.888 4.170 0.141 0.000 0.304 28 I C -0.585 175.434 176.117 -0.164 0.000 1.009 28 I CA -0.695 60.474 61.300 -0.217 0.000 1.114 28 I CB 1.769 39.481 38.000 -0.480 0.000 1.293 28 I HN 0.083 nan 8.210 nan 0.000 0.449 29 K N 3.612 123.928 120.400 -0.140 0.000 2.507 29 K HA 0.375 4.780 4.320 0.141 0.000 0.251 29 K C -1.037 175.507 176.600 -0.095 0.000 0.943 29 K CA -0.809 55.421 56.287 -0.094 0.000 0.794 29 K CB 1.442 33.911 32.500 -0.052 0.000 1.188 29 K HN 0.749 nan 8.250 nan 0.000 0.428 30 N N 2.201 120.849 118.700 -0.087 0.000 2.725 30 N HA -0.178 4.647 4.740 0.141 0.000 0.251 30 N C -0.802 174.658 175.510 -0.082 0.000 1.031 30 N CA 0.772 53.779 53.050 -0.072 0.000 0.720 30 N CB -0.766 37.693 38.487 -0.048 0.000 0.930 30 N HN 0.495 nan 8.380 nan 0.000 0.543 31 I N 1.209 121.707 120.570 -0.121 0.000 2.306 31 I HA 0.091 4.346 4.170 0.141 0.000 0.288 31 I C 0.899 176.979 176.117 -0.063 0.000 1.036 31 I CA -0.190 61.043 61.300 -0.112 0.000 1.221 31 I CB 0.419 38.294 38.000 -0.208 0.000 1.385 31 I HN -0.087 nan 8.210 nan 0.000 0.472 32 T N 7.144 121.652 114.554 -0.077 0.000 2.871 32 T HA 0.001 4.436 4.350 0.141 0.000 0.296 32 T C 0.946 175.517 174.700 -0.214 0.000 0.998 32 T CA 0.203 62.220 62.100 -0.139 0.000 1.162 32 T CB -0.189 68.609 68.868 -0.116 0.000 0.947 32 T HN 0.540 nan 8.240 nan 0.000 0.536 33 N N 0.631 119.083 118.700 -0.412 0.000 2.714 33 N HA -0.185 4.640 4.740 0.141 0.000 0.250 33 N C -0.293 175.056 175.510 -0.269 0.000 1.117 33 N CA 0.380 52.957 53.050 -0.788 0.000 0.719 33 N CB -1.786 35.953 38.487 -1.246 0.000 1.081 33 N HN 0.696 nan 8.380 nan 0.000 0.557 34 F N 1.735 121.587 119.950 -0.164 0.000 2.608 34 F HA 0.092 4.706 4.527 0.146 0.000 0.380 34 F C 1.634 177.543 175.800 0.182 0.000 1.083 34 F CA 0.910 58.901 58.000 -0.015 0.000 1.266 34 F CB 0.623 39.592 39.000 -0.052 0.000 1.076 34 F HN 0.155 nan 8.300 nan 0.000 0.574 35 S N 3.128 118.488 115.700 -0.567 0.000 2.733 35 S HA 0.627 5.182 4.470 0.141 0.000 0.247 35 S C 0.282 174.370 174.600 -0.853 0.000 1.043 35 S CA 0.128 58.051 58.200 -0.460 0.000 1.066 35 S CB -0.043 63.154 63.200 -0.005 0.000 1.045 35 S HN 1.351 nan 8.310 nan 0.000 0.586 36 G N 0.213 108.188 108.800 -1.374 0.000 2.321 36 G HA2 0.430 4.474 3.960 0.141 0.000 0.298 36 G HA3 0.430 4.474 3.960 0.141 0.000 0.298 36 G C -1.107 173.687 174.900 -0.178 0.000 1.385 36 G CA -0.155 44.558 45.100 -0.644 0.000 0.856 36 G HN 1.326 nan 8.290 nan 0.000 0.584 37 C N -1.315 118.054 119.300 0.114 0.000 3.285 37 C HA 0.914 5.459 4.460 0.141 0.000 0.325 37 C C -0.927 174.116 174.990 0.087 0.000 1.304 37 C CA -0.877 58.213 59.018 0.120 0.000 1.319 37 C CB 1.246 29.057 27.740 0.118 0.000 1.640 37 C HN 1.244 nan 8.230 nan 0.000 0.477 38 Q N 1.051 120.828 119.800 -0.038 0.000 2.337 38 Q HA 0.848 5.273 4.340 0.141 0.000 0.270 38 Q C -1.903 173.914 176.000 -0.305 0.000 1.043 38 Q CA -0.550 55.178 55.803 -0.125 0.000 0.794 38 Q CB 1.595 30.345 28.738 0.018 0.000 1.281 38 Q HN 0.859 nan 8.270 nan 0.000 0.446 39 L N 3.036 123.955 121.223 -0.507 0.000 2.401 39 L HA 0.551 4.976 4.340 0.141 0.000 0.266 39 L C -1.011 175.689 176.870 -0.284 0.000 0.991 39 L CA -0.979 53.536 54.840 -0.541 0.000 0.818 39 L CB 2.374 43.946 42.059 -0.812 0.000 1.321 39 L HN 0.630 nan 8.230 nan 0.000 0.413 40 N N 3.127 121.815 118.700 -0.020 0.000 2.524 40 N HA 0.470 5.294 4.740 0.141 0.000 0.261 40 N C -1.131 174.579 175.510 0.335 0.000 0.998 40 N CA -0.351 52.780 53.050 0.135 0.000 0.915 40 N CB 1.240 39.778 38.487 0.084 0.000 1.187 40 N HN 0.577 nan 8.380 nan 0.000 0.507 41 M N 2.949 122.773 119.600 0.374 0.000 2.205 41 M HA 0.423 4.987 4.480 0.141 0.000 0.344 41 M C -1.006 175.453 176.300 0.265 0.000 1.085 41 M CA -0.794 54.713 55.300 0.345 0.000 1.001 41 M CB 0.761 33.598 32.600 0.395 0.000 1.626 41 M HN 0.257 nan 8.290 nan 0.000 0.442 42 K N 5.045 125.536 120.400 0.153 0.000 2.206 42 K HA 0.505 4.910 4.320 0.141 0.000 0.264 42 K C -1.879 174.777 176.600 0.094 0.000 0.967 42 K CA -0.268 56.067 56.287 0.080 0.000 0.844 42 K CB 0.854 33.361 32.500 0.011 0.000 1.099 42 K HN 0.593 nan 8.250 nan 0.000 0.441 43 Y N -0.609 119.671 120.300 -0.033 0.000 2.638 43 Y HA 0.536 5.168 4.550 0.136 0.000 0.339 43 Y C -0.806 175.051 175.900 -0.072 0.000 1.084 43 Y CA -1.446 56.582 58.100 -0.120 0.000 1.068 43 Y CB 1.136 39.447 38.460 -0.248 0.000 1.294 43 Y HN 0.424 nan 8.280 nan 0.000 0.480 44 D N 3.034 123.407 120.400 -0.045 0.000 2.347 44 D HA 0.252 4.977 4.640 0.141 0.000 0.235 44 D C -1.842 174.457 176.300 -0.002 0.000 1.149 44 D CA -2.642 51.309 54.000 -0.083 0.000 0.850 44 D CB 1.570 42.355 40.800 -0.024 0.000 1.061 44 D HN 0.436 nan 8.370 nan 0.000 0.487 45 P HA -0.005 nan 4.420 nan 0.000 0.237 45 P C 0.772 178.116 177.300 0.073 0.000 1.178 45 P CA 0.262 63.389 63.100 0.044 0.000 0.766 45 P CB 0.324 31.981 31.700 -0.072 0.000 0.876 46 A N -0.346 122.492 122.820 0.029 0.000 2.119 46 A HA 0.069 4.474 4.320 0.141 0.000 0.216 46 A C 2.064 179.670 177.584 0.037 0.000 1.152 46 A CA 0.997 53.051 52.037 0.029 0.000 0.708 46 A CB -0.772 18.233 19.000 0.009 0.000 0.805 46 A HN 0.111 nan 8.150 nan 0.000 0.460 47 V N -1.060 118.882 119.914 0.047 0.000 2.908 47 V HA 0.286 4.491 4.120 0.141 0.000 0.240 47 V C 0.535 176.651 176.094 0.037 0.000 1.117 47 V CA 0.539 62.857 62.300 0.029 0.000 1.133 47 V CB -0.112 31.713 31.823 0.004 0.000 0.857 47 V HN 0.357 nan 8.190 nan 0.000 0.478 48 L N 0.591 121.867 121.223 0.087 0.000 2.370 48 L HA 0.624 5.049 4.340 0.141 0.000 0.266 48 L C -0.768 176.215 176.870 0.188 0.000 1.002 48 L CA -0.250 54.636 54.840 0.077 0.000 0.818 48 L CB 2.245 44.212 42.059 -0.154 0.000 1.325 48 L HN 0.162 nan 8.230 nan 0.000 0.418 49 Q N 3.882 123.768 119.800 0.143 0.000 2.309 49 Q HA 0.430 4.855 4.340 0.141 0.000 0.270 49 Q C -2.629 173.309 176.000 -0.103 0.000 1.023 49 Q CA -1.784 54.062 55.803 0.071 0.000 0.758 49 Q CB 2.836 31.604 28.738 0.050 0.000 1.247 49 Q HN 0.216 nan 8.270 nan 0.000 0.455 50 P HA 0.059 nan 4.420 nan 0.000 0.276 50 P C -0.814 176.101 177.300 -0.641 0.000 1.235 50 P CA -0.046 62.469 63.100 -0.976 0.000 0.772 50 P CB 1.010 31.817 31.700 -1.488 0.000 0.871 51 V N 0.103 119.735 119.914 -0.470 0.000 2.789 51 V HA 0.931 5.136 4.120 0.141 0.000 0.311 51 V C -0.612 175.559 176.094 0.127 0.000 1.073 51 V CA -0.577 61.689 62.300 -0.058 0.000 0.921 51 V CB 1.822 33.611 31.823 -0.056 0.000 1.009 51 V HN 0.607 nan 8.190 nan 0.000 0.426 52 T N 2.801 117.481 114.554 0.210 0.000 3.738 52 T HA 0.132 4.566 4.350 0.141 0.000 0.427 52 T C -0.431 174.265 174.700 -0.007 0.000 1.072 52 T CA -0.310 61.830 62.100 0.066 0.000 1.040 52 T CB 0.509 69.396 68.868 0.032 0.000 1.331 52 T HN 0.941 nan 8.240 nan 0.000 0.428 53 S N 2.442 118.133 115.700 -0.015 0.000 2.257 53 S HA 0.398 4.953 4.470 0.141 0.000 0.191 53 S C 0.471 175.059 174.600 -0.020 0.000 1.386 53 S CA -0.393 57.787 58.200 -0.033 0.000 1.233 53 S CB 0.774 63.954 63.200 -0.034 0.000 1.138 53 S HN 0.921 nan 8.310 nan 0.000 0.483 54 S N 1.442 117.131 115.700 -0.018 0.000 3.866 54 S HA -0.158 4.397 4.470 0.141 0.000 0.232 54 S C 1.288 175.883 174.600 -0.007 0.000 0.711 54 S CA 1.051 59.243 58.200 -0.012 0.000 1.361 54 S CB -1.099 62.092 63.200 -0.014 0.000 1.635 54 S HN 1.311 nan 8.310 nan 0.000 0.388 55 G N 0.422 109.221 108.800 -0.002 0.000 2.545 55 G HA2 -0.149 3.895 3.960 0.141 0.000 0.195 55 G HA3 -0.149 3.895 3.960 0.141 0.000 0.195 55 G C 0.130 175.036 174.900 0.010 0.000 1.009 55 G CA 0.002 45.102 45.100 0.001 0.000 0.703 55 G HN 2.007 nan 8.290 nan 0.000 0.479 56 V N 0.369 120.294 119.914 0.018 0.000 2.465 56 V HA 0.864 5.069 4.120 0.141 0.000 0.279 56 V C 0.747 176.881 176.094 0.067 0.000 1.045 56 V CA -0.263 62.054 62.300 0.029 0.000 0.938 56 V CB 0.995 32.827 31.823 0.015 0.000 0.986 56 V HN 1.820 nan 8.190 nan 0.000 0.467 57 A N 4.797 127.655 122.820 0.063 0.000 2.546 57 A HA 0.339 4.744 4.320 0.141 0.000 0.243 57 A C -0.074 177.615 177.584 0.176 0.000 1.063 57 A CA -0.010 52.083 52.037 0.093 0.000 0.757 57 A CB -0.501 18.539 19.000 0.067 0.000 0.991 57 A HN 0.857 nan 8.150 nan 0.000 0.503 58 Y N 1.536 121.809 120.300 -0.045 0.000 2.683 58 Y HA 0.226 4.861 4.550 0.142 0.000 0.340 58 Y C 1.723 177.624 175.900 0.002 0.000 1.245 58 Y CA 0.643 58.722 58.100 -0.035 0.000 1.485 58 Y CB 0.234 38.666 38.460 -0.047 0.000 1.328 58 Y HN 0.868 nan 8.280 nan 0.000 0.603 59 T N -1.166 113.467 114.554 0.131 0.000 2.844 59 T HA 0.284 4.719 4.350 0.141 0.000 0.274 59 T C 1.267 176.026 174.700 0.099 0.000 0.991 59 T CA -0.851 61.306 62.100 0.096 0.000 0.983 59 T CB 1.237 70.132 68.868 0.045 0.000 1.310 59 T HN 0.612 nan 8.240 nan 0.000 0.596 60 K N 0.221 120.669 120.400 0.080 0.000 2.113 60 K HA -0.158 4.246 4.320 0.141 0.000 0.208 60 K C 1.956 178.598 176.600 0.071 0.000 1.047 60 K CA 2.057 58.394 56.287 0.084 0.000 0.928 60 K CB -0.520 32.018 32.500 0.063 0.000 0.716 60 K HN 0.665 nan 8.250 nan 0.000 0.446 61 S N -0.594 115.125 115.700 0.032 0.000 2.540 61 S HA 0.062 4.617 4.470 0.141 0.000 0.218 61 S C 0.142 174.715 174.600 -0.045 0.000 0.977 61 S CA -0.495 57.711 58.200 0.009 0.000 0.918 61 S CB 0.182 63.381 63.200 -0.001 0.000 0.806 61 S HN 0.121 nan 8.310 nan 0.000 0.496 62 T N 4.927 119.423 114.554 -0.096 0.000 2.817 62 T HA 0.227 4.661 4.350 0.141 0.000 0.295 62 T C 0.176 174.661 174.700 -0.359 0.000 0.958 62 T CA 0.102 62.017 62.100 -0.307 0.000 1.157 62 T CB 0.148 68.683 68.868 -0.554 0.000 0.898 62 T HN 0.237 nan 8.240 nan 0.000 0.536 63 M N 4.946 124.342 119.600 -0.340 0.000 2.255 63 M HA 0.288 4.853 4.480 0.141 0.000 0.336 63 M C -1.763 174.261 176.300 -0.460 0.000 1.135 63 M CA -2.799 52.316 55.300 -0.308 0.000 1.145 63 M CB 0.172 32.653 32.600 -0.199 0.000 1.473 63 M HN 0.358 nan 8.290 nan 0.000 0.462 64 P HA 0.134 nan 4.420 nan 0.000 0.271 64 P C 0.018 177.170 177.300 -0.246 0.000 1.244 64 P CA -0.285 62.615 63.100 -0.333 0.000 0.793 64 P CB 0.130 31.467 31.700 -0.604 0.000 0.984 65 G N -0.409 108.305 108.800 -0.143 0.000 2.606 65 G HA2 0.423 4.467 3.960 0.141 0.000 0.252 65 G HA3 0.423 4.467 3.960 0.141 0.000 0.252 65 G C -0.168 174.682 174.900 -0.084 0.000 1.206 65 G CA -0.188 44.850 45.100 -0.103 0.000 0.861 65 G HN 0.668 nan 8.290 nan 0.000 0.561 66 A N 0.055 122.842 122.820 -0.054 0.000 2.445 66 A HA 0.624 5.029 4.320 0.141 0.000 0.242 66 A C 1.052 178.632 177.584 -0.006 0.000 1.075 66 A CA 0.524 52.547 52.037 -0.023 0.000 0.777 66 A CB 0.329 19.323 19.000 -0.009 0.000 1.013 66 A HN 1.241 nan 8.150 nan 0.000 0.493 67 G N -0.524 108.285 108.800 0.015 0.000 2.945 67 G HA2 0.415 4.460 3.960 0.141 0.000 0.156 67 G HA3 0.415 4.460 3.960 0.141 0.000 0.156 67 G C 0.880 175.802 174.900 0.037 0.000 1.375 67 G CA 0.639 45.755 45.100 0.026 0.000 1.039 67 G HN 1.165 nan 8.290 nan 0.000 0.586 68 T N -1.833 112.747 114.554 0.044 0.000 3.023 68 T HA 0.380 4.814 4.350 0.141 0.000 0.253 68 T C 0.898 175.646 174.700 0.080 0.000 1.038 68 T CA 0.348 62.480 62.100 0.053 0.000 0.962 68 T CB -0.535 68.357 68.868 0.041 0.000 1.018 68 T HN 0.596 nan 8.240 nan 0.000 0.521 69 I N -2.564 118.061 120.570 0.092 0.000 3.322 69 I HA 0.589 4.844 4.170 0.141 0.000 0.313 69 I C -0.221 175.979 176.117 0.138 0.000 1.129 69 I CA -2.049 59.338 61.300 0.144 0.000 0.963 69 I CB 1.495 39.585 38.000 0.151 0.000 1.273 69 I HN -0.091 nan 8.210 nan 0.000 0.473 70 L N 0.603 121.921 121.223 0.160 0.000 3.865 70 L HA -0.204 4.221 4.340 0.141 0.000 0.408 70 L C 0.080 177.035 176.870 0.143 0.000 1.209 70 L CA 0.238 55.066 54.840 -0.021 0.000 0.940 70 L CB -1.884 40.092 42.059 -0.139 0.000 1.971 70 L HN 0.782 nan 8.230 nan 0.000 0.899 71 N N -1.318 117.533 118.700 0.252 0.000 2.184 71 N HA 0.149 4.974 4.740 0.141 0.000 0.206 71 N C 0.509 176.145 175.510 0.210 0.000 1.151 71 N CA 0.133 53.298 53.050 0.192 0.000 0.878 71 N CB 0.794 39.355 38.487 0.123 0.000 1.014 71 N HN 0.257 nan 8.380 nan 0.000 0.512 72 S N 0.327 116.229 115.700 0.337 0.000 2.707 72 S HA 0.138 4.693 4.470 0.141 0.000 0.276 72 S C 0.126 174.671 174.600 -0.093 0.000 1.179 72 S CA -0.499 57.778 58.200 0.128 0.000 0.992 72 S CB 1.457 64.796 63.200 0.232 0.000 1.030 72 S HN 0.034 nan 8.310 nan 0.000 0.554 73 D N 0.577 120.706 120.400 -0.452 0.000 2.845 73 D HA 0.231 4.956 4.640 0.141 0.000 0.235 73 D C -1.139 174.641 176.300 -0.866 0.000 1.158 73 D CA -0.145 53.547 54.000 -0.514 0.000 0.990 73 D CB -0.831 39.711 40.800 -0.429 0.000 1.094 73 D HN 0.341 nan 8.370 nan 0.000 0.486 74 F N 0.698 120.469 119.950 -0.298 0.000 2.841 74 F HA 0.226 4.838 4.527 0.141 0.000 0.358 74 F C 0.698 176.421 175.800 -0.128 0.000 1.261 74 F CA -0.910 56.883 58.000 -0.345 0.000 1.233 74 F CB -0.478 38.037 39.000 -0.809 0.000 1.008 74 F HN -0.052 nan 8.300 nan 0.000 0.507 75 N N 1.967 120.699 118.700 0.053 0.000 2.663 75 N HA -0.225 4.600 4.740 0.141 0.000 0.263 75 N C -0.860 174.735 175.510 0.142 0.000 1.109 75 N CA 0.051 53.147 53.050 0.076 0.000 0.701 75 N CB -0.956 37.560 38.487 0.048 0.000 0.879 75 N HN 0.366 nan 8.380 nan 0.000 0.550 76 L N 1.558 122.887 121.223 0.178 0.000 2.418 76 L HA 0.277 4.702 4.340 0.141 0.000 0.274 76 L C 1.006 177.912 176.870 0.060 0.000 1.135 76 L CA 0.234 55.169 54.840 0.159 0.000 0.870 76 L CB 0.398 42.547 42.059 0.150 0.000 1.154 76 L HN 0.378 nan 8.230 nan 0.000 0.462 77 R N 4.632 125.146 120.500 0.024 0.000 2.368 77 R HA 0.475 4.900 4.340 0.141 0.000 0.302 77 R C -1.112 175.194 176.300 0.010 0.000 1.002 77 R CA -0.449 55.654 56.100 0.006 0.000 0.929 77 R CB 0.731 31.020 30.300 -0.018 0.000 1.073 77 R HN 0.734 nan 8.270 nan 0.000 0.464 78 Q N 2.895 122.707 119.800 0.020 0.000 2.263 78 Q HA 0.432 4.856 4.340 0.141 0.000 0.266 78 Q C -1.687 174.338 176.000 0.043 0.000 1.002 78 Q CA -0.835 54.992 55.803 0.040 0.000 0.790 78 Q CB 2.946 31.698 28.738 0.024 0.000 1.272 78 Q HN 0.364 nan 8.270 nan 0.000 0.435 79 V N 0.857 120.816 119.914 0.076 0.000 2.888 79 V HA 0.895 5.100 4.120 0.141 0.000 0.309 79 V C -1.163 175.007 176.094 0.126 0.000 1.114 79 V CA -0.744 61.599 62.300 0.073 0.000 0.940 79 V CB 2.031 33.887 31.823 0.055 0.000 1.021 79 V HN 0.810 nan 8.190 nan 0.000 0.426 80 A N 2.170 125.053 122.820 0.105 0.000 2.401 80 A HA 0.875 5.280 4.320 0.141 0.000 0.310 80 A C -1.323 176.331 177.584 0.117 0.000 1.075 80 A CA -0.401 51.727 52.037 0.152 0.000 0.746 80 A CB 1.734 20.804 19.000 0.117 0.000 1.277 80 A HN 0.794 nan 8.150 nan 0.000 0.425 81 D N 1.456 121.942 120.400 0.143 0.000 2.364 81 D HA 0.233 4.958 4.640 0.141 0.000 0.251 81 D C -1.178 175.208 176.300 0.143 0.000 1.282 81 D CA -0.303 53.766 54.000 0.116 0.000 0.927 81 D CB 0.275 41.129 40.800 0.090 0.000 1.267 81 D HN 0.422 nan 8.370 nan 0.000 0.531 82 N N 1.750 120.544 118.700 0.157 0.000 2.487 82 N HA 0.249 5.074 4.740 0.141 0.000 0.292 82 N C -0.817 174.781 175.510 0.147 0.000 1.108 82 N CA -0.403 52.762 53.050 0.191 0.000 0.956 82 N CB 1.642 40.279 38.487 0.250 0.000 1.176 82 N HN 0.332 nan 8.380 nan 0.000 0.484 83 D N 2.198 122.681 120.400 0.138 0.000 2.472 83 D HA 0.223 4.948 4.640 0.141 0.000 0.234 83 D C 0.809 177.166 176.300 0.095 0.000 1.088 83 D CA -0.401 53.655 54.000 0.093 0.000 0.882 83 D CB 0.556 41.390 40.800 0.057 0.000 1.037 83 D HN 0.396 nan 8.370 nan 0.000 0.520 84 L N 2.255 123.547 121.223 0.115 0.000 2.313 84 L HA -0.012 4.413 4.340 0.141 0.000 0.214 84 L C 2.025 178.937 176.870 0.071 0.000 1.119 84 L CA 0.455 55.380 54.840 0.143 0.000 0.809 84 L CB 0.060 42.213 42.059 0.157 0.000 0.933 84 L HN 0.301 nan 8.230 nan 0.000 0.449 85 E N 0.917 121.139 120.200 0.038 0.000 2.072 85 E HA -0.152 4.282 4.350 0.141 0.000 0.190 85 E C 1.876 178.455 176.600 -0.035 0.000 0.982 85 E CA 1.063 57.469 56.400 0.010 0.000 0.803 85 E CB 0.005 29.713 29.700 0.013 0.000 0.755 85 E HN 0.499 nan 8.360 nan 0.000 0.453 86 K N -0.397 119.974 120.400 -0.050 0.000 2.361 86 K HA 0.103 4.507 4.320 0.141 0.000 0.196 86 K C 0.757 177.227 176.600 -0.217 0.000 1.039 86 K CA 0.564 56.795 56.287 -0.093 0.000 1.001 86 K CB 0.523 32.992 32.500 -0.053 0.000 0.795 86 K HN 0.183 nan 8.250 nan 0.000 0.495 87 G N 2.402 111.012 108.800 -0.317 0.000 2.291 87 G HA2 -0.224 3.821 3.960 0.141 0.000 0.271 87 G HA3 -0.224 3.821 3.960 0.141 0.000 0.271 87 G C -0.282 174.272 174.900 -0.577 0.000 1.099 87 G CA -0.276 44.268 45.100 -0.928 0.000 0.919 87 G HN 0.217 nan 8.290 nan 0.000 0.496 88 I N 0.247 120.768 120.570 -0.082 0.000 2.447 88 I HA 0.456 4.711 4.170 0.141 0.000 0.287 88 I C 0.366 176.651 176.117 0.279 0.000 1.023 88 I CA -0.948 60.420 61.300 0.114 0.000 1.083 88 I CB 1.713 39.756 38.000 0.071 0.000 1.245 88 I HN -0.015 nan 8.210 nan 0.000 0.434 89 L N 6.318 127.770 121.223 0.383 0.000 2.282 89 L HA 0.491 4.915 4.340 0.141 0.000 0.288 89 L C -0.192 176.903 176.870 0.376 0.000 1.033 89 L CA -0.369 54.718 54.840 0.410 0.000 0.807 89 L CB 1.190 43.533 42.059 0.474 0.000 1.209 89 L HN 0.601 nan 8.230 nan 0.000 0.423 90 N N 4.499 123.397 118.700 0.329 0.000 2.399 90 N HA 0.528 5.353 4.740 0.141 0.000 0.284 90 N C -1.529 174.162 175.510 0.302 0.000 1.025 90 N CA -0.291 52.893 53.050 0.224 0.000 0.885 90 N CB 1.946 40.514 38.487 0.136 0.000 1.339 90 N HN 0.444 nan 8.380 nan 0.000 0.487 91 F N 0.108 120.128 119.950 0.116 0.000 2.613 91 F HA 0.608 5.218 4.527 0.139 0.000 0.310 91 F C -0.718 175.127 175.800 0.076 0.000 1.085 91 F CA -0.943 57.110 58.000 0.089 0.000 0.945 91 F CB 1.486 40.541 39.000 0.092 0.000 1.298 91 F HN 0.144 nan 8.300 nan 0.000 0.455 92 S N 1.547 117.371 115.700 0.206 0.000 2.500 92 S HA 0.652 5.207 4.470 0.141 0.000 0.301 92 S C -1.338 173.371 174.600 0.181 0.000 1.092 92 S CA -0.688 57.583 58.200 0.118 0.000 1.030 92 S CB 1.283 64.529 63.200 0.077 0.000 1.031 92 S HN 0.800 nan 8.310 nan 0.000 0.483 93 K N 2.584 123.067 120.400 0.139 0.000 2.687 93 K HA 0.681 5.086 4.320 0.141 0.000 0.249 93 K C -1.563 175.011 176.600 -0.044 0.000 0.994 93 K CA -0.351 55.988 56.287 0.087 0.000 0.913 93 K CB 1.081 33.693 32.500 0.187 0.000 1.202 93 K HN 0.668 nan 8.250 nan 0.000 0.460 94 A N 3.106 125.852 122.820 -0.123 0.000 2.547 94 A HA 0.513 4.918 4.320 0.141 0.000 0.297 94 A C -1.793 175.676 177.584 -0.192 0.000 1.056 94 A CA -0.709 51.184 52.037 -0.240 0.000 0.688 94 A CB 0.572 19.438 19.000 -0.225 0.000 1.282 94 A HN 0.507 nan 8.150 nan 0.000 0.400 95 Y N 1.329 121.508 120.300 -0.201 0.000 2.425 95 Y HA 0.280 4.916 4.550 0.144 0.000 0.331 95 Y C 1.465 177.280 175.900 -0.141 0.000 1.157 95 Y CA -0.108 57.889 58.100 -0.173 0.000 1.372 95 Y CB 0.817 39.076 38.460 -0.335 0.000 1.253 95 Y HN 0.311 nan 8.280 nan 0.000 0.536 96 V N 0.703 120.675 119.914 0.098 0.000 3.125 96 V HA -0.042 4.163 4.120 0.141 0.000 0.249 96 V C 1.183 177.301 176.094 0.039 0.000 1.113 96 V CA 0.950 63.264 62.300 0.024 0.000 1.106 96 V CB 0.289 32.117 31.823 0.008 0.000 0.768 96 V HN 0.720 nan 8.190 nan 0.000 0.468 97 S N 0.669 116.417 115.700 0.080 0.000 4.183 97 S HA 0.271 4.826 4.470 0.141 0.000 0.195 97 S C 1.121 175.775 174.600 0.091 0.000 1.421 97 S CA -0.174 58.079 58.200 0.089 0.000 0.920 97 S CB -0.604 62.675 63.200 0.130 0.000 1.525 97 S HN 0.404 nan 8.310 nan 0.000 0.447 98 L N 1.511 122.764 121.223 0.051 0.000 2.109 98 L HA -0.006 4.419 4.340 0.141 0.000 0.207 98 L C 2.045 178.897 176.870 -0.030 0.000 1.086 98 L CA 0.858 55.732 54.840 0.057 0.000 0.760 98 L CB -0.411 41.681 42.059 0.056 0.000 0.910 98 L HN 0.359 nan 8.230 nan 0.000 0.437 99 D N 0.295 120.668 120.400 -0.044 0.000 2.104 99 D HA -0.206 4.519 4.640 0.141 0.000 0.194 99 D C 1.782 178.023 176.300 -0.099 0.000 0.994 99 D CA 1.410 55.354 54.000 -0.094 0.000 0.830 99 D CB -0.039 40.727 40.800 -0.057 0.000 0.959 99 D HN 0.267 nan 8.370 nan 0.000 0.452 100 D N -0.891 119.510 120.400 0.002 0.000 2.149 100 D HA -0.152 4.572 4.640 0.141 0.000 0.201 100 D C 1.834 178.168 176.300 0.057 0.000 0.972 100 D CA 0.559 54.609 54.000 0.084 0.000 0.835 100 D CB -0.379 40.542 40.800 0.201 0.000 0.966 100 D HN 0.268 nan 8.370 nan 0.000 0.476 101 Y N 2.392 122.503 120.300 -0.315 0.000 2.145 101 Y HA -0.171 4.463 4.550 0.140 0.000 0.286 101 Y C 2.306 177.887 175.900 -0.532 0.000 1.145 101 Y CA 1.482 59.086 58.100 -0.827 0.000 1.148 101 Y CB -0.154 37.850 38.460 -0.760 0.000 0.981 101 Y HN -0.182 nan 8.280 nan 0.000 0.507 102 R N -0.975 119.117 120.500 -0.680 0.000 2.083 102 R HA -0.167 4.258 4.340 0.141 0.000 0.237 102 R C 2.122 177.956 176.300 -0.776 0.000 1.137 102 R CA 2.129 57.449 56.100 -1.300 0.000 0.951 102 R CB -0.923 28.689 30.300 -1.146 0.000 0.851 102 R HN 0.295 nan 8.270 nan 0.000 0.434 103 T N 0.902 115.209 114.554 -0.412 0.000 2.833 103 T HA -0.125 4.309 4.350 0.141 0.000 0.269 103 T C 1.845 176.457 174.700 -0.147 0.000 1.054 103 T CA 1.294 63.259 62.100 -0.225 0.000 1.135 103 T CB -0.172 68.624 68.868 -0.121 0.000 0.869 103 T HN 0.391 nan 8.240 nan 0.000 0.466 104 A N 1.082 123.824 122.820 -0.128 0.000 2.015 104 A HA 0.428 4.833 4.320 0.141 0.000 0.219 104 A C 1.820 179.385 177.584 -0.032 0.000 1.163 104 A CA 1.266 53.294 52.037 -0.015 0.000 0.646 104 A CB -0.909 18.160 19.000 0.114 0.000 0.806 104 A HN 1.033 nan 8.150 nan 0.000 0.448 105 A N -2.439 120.320 122.820 -0.101 0.000 2.745 105 A HA 0.086 4.491 4.320 0.141 0.000 0.296 105 A C 0.671 178.322 177.584 0.112 0.000 1.500 105 A CA 1.222 53.297 52.037 0.064 0.000 0.766 105 A CB -1.918 17.098 19.000 0.025 0.000 1.030 105 A HN 2.171 nan 8.150 nan 0.000 0.489 106 A N -0.048 122.826 122.820 0.089 0.000 3.453 106 A HA 0.624 5.028 4.320 0.141 0.000 0.262 106 A C -1.776 175.832 177.584 0.039 0.000 1.026 106 A CA -0.310 51.768 52.037 0.067 0.000 0.938 106 A CB 0.471 19.527 19.000 0.093 0.000 1.246 106 A HN 0.588 nan 8.150 nan 0.000 0.546 107 P HA 0.187 nan 4.420 nan 0.000 0.269 107 P C -0.491 176.869 177.300 0.101 0.000 1.209 107 P CA 0.288 63.322 63.100 -0.110 0.000 0.776 107 P CB 0.763 32.179 31.700 -0.473 0.000 0.876 108 E N 1.495 121.885 120.200 0.317 0.000 1.924 108 E HA 0.082 4.517 4.350 0.141 0.000 0.261 108 E C 0.669 177.398 176.600 0.214 0.000 1.088 108 E CA -0.047 56.528 56.400 0.291 0.000 0.909 108 E CB 0.265 30.212 29.700 0.412 0.000 1.112 108 E HN 0.415 nan 8.360 nan 0.000 0.425 109 Q N 0.657 120.497 119.800 0.068 0.000 2.384 109 Q HA 0.079 4.503 4.340 0.141 0.000 0.207 109 Q C -0.018 175.920 176.000 -0.104 0.000 0.904 109 Q CA 0.627 56.419 55.803 -0.019 0.000 0.933 109 Q CB 0.892 29.600 28.738 -0.051 0.000 1.077 109 Q HN 0.205 nan 8.270 nan 0.000 0.522 110 T N 0.051 114.564 114.554 -0.069 0.000 2.971 110 T HA 0.644 5.079 4.350 0.141 0.000 0.304 110 T C -0.443 174.225 174.700 -0.054 0.000 1.038 110 T CA -0.198 61.852 62.100 -0.084 0.000 1.007 110 T CB 1.871 70.709 68.868 -0.049 0.000 1.055 110 T HN 0.369 nan 8.240 nan 0.000 0.451 111 G N 1.350 110.105 108.800 -0.075 0.000 2.345 111 G HA2 0.378 4.423 3.960 0.141 0.000 0.285 111 G HA3 0.378 4.423 3.960 0.141 0.000 0.285 111 G C -1.283 173.592 174.900 -0.042 0.000 1.297 111 G CA -0.791 44.289 45.100 -0.032 0.000 0.875 111 G HN 0.653 nan 8.290 nan 0.000 0.506 112 T N 1.236 115.787 114.554 -0.004 0.000 2.733 112 T HA 0.439 4.874 4.350 0.141 0.000 0.294 112 T C 1.755 176.472 174.700 0.029 0.000 0.956 112 T CA 0.288 62.395 62.100 0.012 0.000 0.987 112 T CB 1.354 70.235 68.868 0.023 0.000 0.920 112 T HN 1.493 nan 8.240 nan 0.000 0.470 113 V N 0.971 120.908 119.914 0.039 0.000 2.788 113 V HA 0.584 4.788 4.120 0.141 0.000 0.251 113 V C 0.759 176.922 176.094 0.116 0.000 1.068 113 V CA 0.831 63.185 62.300 0.090 0.000 1.090 113 V CB -0.881 31.012 31.823 0.117 0.000 0.710 113 V HN 0.964 nan 8.190 nan 0.000 0.467 114 A N -1.126 121.758 122.820 0.108 0.000 2.586 114 A HA 0.748 5.153 4.320 0.141 0.000 0.291 114 A C -1.322 176.285 177.584 0.039 0.000 1.062 114 A CA -0.220 51.845 52.037 0.047 0.000 0.666 114 A CB 1.667 20.671 19.000 0.006 0.000 1.281 114 A HN 0.458 nan 8.150 nan 0.000 0.421 115 V N 0.635 120.536 119.914 -0.021 0.000 2.588 115 V HA 0.628 4.833 4.120 0.141 0.000 0.304 115 V C -0.749 175.307 176.094 -0.063 0.000 1.042 115 V CA -0.549 61.740 62.300 -0.018 0.000 0.877 115 V CB 1.709 33.520 31.823 -0.020 0.000 0.996 115 V HN 0.826 nan 8.190 nan 0.000 0.425 116 V N 4.822 124.684 119.914 -0.086 0.000 2.444 116 V HA 0.459 4.664 4.120 0.141 0.000 0.294 116 V C -0.099 175.771 176.094 -0.374 0.000 1.022 116 V CA -1.006 61.135 62.300 -0.266 0.000 0.850 116 V CB 1.779 33.361 31.823 -0.401 0.000 0.992 116 V HN 0.804 nan 8.190 nan 0.000 0.426 117 K N 4.163 124.324 120.400 -0.397 0.000 2.172 117 K HA 0.656 5.061 4.320 0.141 0.000 0.276 117 K C -1.373 174.888 176.600 -0.565 0.000 1.013 117 K CA -0.222 55.878 56.287 -0.312 0.000 0.913 117 K CB 1.288 33.699 32.500 -0.149 0.000 1.055 117 K HN 0.442 nan 8.250 nan 0.000 0.461 118 F N 1.633 121.476 119.950 -0.179 0.000 2.507 118 F HA 0.312 4.924 4.527 0.142 0.000 0.325 118 F C 0.215 175.934 175.800 -0.136 0.000 1.116 118 F CA -0.871 57.000 58.000 -0.216 0.000 0.930 118 F CB 1.811 40.672 39.000 -0.232 0.000 1.146 118 F HN 0.273 nan 8.300 nan 0.000 0.447 119 K N 2.579 123.014 120.400 0.059 0.000 2.172 119 K HA 0.611 5.015 4.320 0.141 0.000 0.276 119 K C -1.149 175.477 176.600 0.044 0.000 1.013 119 K CA -0.489 55.818 56.287 0.033 0.000 0.913 119 K CB 1.113 33.618 32.500 0.009 0.000 1.055 119 K HN 0.489 nan 8.250 nan 0.000 0.461 120 V N 7.039 126.967 119.914 0.024 0.000 2.455 120 V HA 0.073 4.278 4.120 0.141 0.000 0.273 120 V C 0.989 177.091 176.094 0.014 0.000 1.045 120 V CA -0.126 62.180 62.300 0.011 0.000 0.976 120 V CB 0.910 32.730 31.823 -0.004 0.000 0.993 120 V HN 0.825 nan 8.190 nan 0.000 0.475 121 L N 3.400 124.634 121.223 0.019 0.000 2.515 121 L HA 0.375 4.800 4.340 0.141 0.000 0.223 121 L C 0.839 177.717 176.870 0.014 0.000 1.079 121 L CA 0.451 55.303 54.840 0.021 0.000 0.857 121 L CB 0.139 42.219 42.059 0.034 0.000 1.050 121 L HN 0.580 nan 8.230 nan 0.000 0.476 122 K N 0.435 120.840 120.400 0.008 0.000 2.542 122 K HA 0.204 4.609 4.320 0.141 0.000 0.259 122 K C -1.015 175.583 176.600 -0.003 0.000 0.932 122 K CA -0.594 55.696 56.287 0.005 0.000 0.820 122 K CB 1.952 34.457 32.500 0.008 0.000 1.345 122 K HN -0.209 nan 8.250 nan 0.000 0.432 123 E N 3.318 123.516 120.200 -0.004 0.000 1.944 123 E HA 0.044 4.479 4.350 0.141 0.000 0.272 123 E C -0.965 175.631 176.600 -0.006 0.000 1.195 123 E CA 0.302 56.697 56.400 -0.009 0.000 0.926 123 E CB 0.785 30.481 29.700 -0.006 0.000 1.051 123 E HN 0.517 nan 8.360 nan 0.000 0.404 124 E N 2.129 122.322 120.200 -0.011 0.000 2.397 124 E HA 0.111 4.546 4.350 0.141 0.000 0.293 124 E C -1.206 175.384 176.600 -0.015 0.000 0.930 124 E CA -0.405 55.995 56.400 0.000 0.000 0.793 124 E CB 1.150 30.857 29.700 0.011 0.000 1.259 124 E HN 0.094 nan 8.360 nan 0.000 0.406 125 T N 2.342 116.890 114.554 -0.010 0.000 2.867 125 T HA 0.256 4.691 4.350 0.141 0.000 0.297 125 T C -0.277 174.416 174.700 -0.012 0.000 0.989 125 T CA 0.367 62.420 62.100 -0.078 0.000 1.159 125 T CB 0.818 69.627 68.868 -0.099 0.000 0.928 125 T HN 0.296 nan 8.240 nan 0.000 0.538 126 S N 1.474 117.104 115.700 -0.118 0.000 2.537 126 S HA 0.658 5.213 4.470 0.141 0.000 0.270 126 S C -0.740 173.811 174.600 -0.082 0.000 1.142 126 S CA -0.868 57.323 58.200 -0.014 0.000 0.870 126 S CB 1.344 64.524 63.200 -0.034 0.000 1.112 126 S HN 0.856 nan 8.310 nan 0.000 0.466 127 S N 2.879 118.599 115.700 0.032 0.000 2.607 127 S HA 0.851 5.405 4.470 0.141 0.000 0.303 127 S C -0.907 173.651 174.600 -0.069 0.000 1.086 127 S CA -0.752 57.441 58.200 -0.012 0.000 0.995 127 S CB 1.089 64.377 63.200 0.146 0.000 1.084 127 S HN 0.630 nan 8.310 nan 0.000 0.507 128 I N 1.411 121.911 120.570 -0.116 0.000 2.498 128 I HA 0.574 4.828 4.170 0.141 0.000 0.290 128 I C -0.555 175.468 176.117 -0.156 0.000 1.032 128 I CA -0.325 60.887 61.300 -0.146 0.000 1.073 128 I CB 2.218 40.077 38.000 -0.235 0.000 1.251 128 I HN 0.643 nan 8.210 nan 0.000 0.426 129 S N 4.274 119.882 115.700 -0.152 0.000 2.541 129 S HA 0.598 5.153 4.470 0.141 0.000 0.271 129 S C -0.794 173.707 174.600 -0.165 0.000 1.133 129 S CA -0.621 57.478 58.200 -0.169 0.000 0.876 129 S CB 1.412 64.585 63.200 -0.045 0.000 1.105 129 S HN 0.247 nan 8.310 nan 0.000 0.470 130 F N 2.207 122.195 119.950 0.064 0.000 2.471 130 F HA 0.396 4.997 4.527 0.124 0.000 0.353 130 F C 1.083 176.903 175.800 0.034 0.000 1.113 130 F CA -0.044 57.988 58.000 0.054 0.000 1.262 130 F CB 0.405 39.433 39.000 0.046 0.000 1.146 130 F HN 0.451 nan 8.300 nan 0.000 0.578 131 E N 1.308 121.639 120.200 0.218 0.000 2.331 131 E HA 0.193 4.627 4.350 0.141 0.000 0.275 131 E C -1.465 175.187 176.600 0.086 0.000 0.895 131 E CA -1.106 55.362 56.400 0.113 0.000 0.753 131 E CB 1.928 31.669 29.700 0.068 0.000 1.216 131 E HN 0.408 nan 8.360 nan 0.000 0.434 132 D N 1.654 122.087 120.400 0.055 0.000 2.472 132 D HA 0.035 4.760 4.640 0.141 0.000 0.237 132 D C -0.207 176.112 176.300 0.032 0.000 1.141 132 D CA 0.898 54.919 54.000 0.034 0.000 0.875 132 D CB 1.120 41.932 40.800 0.021 0.000 1.192 132 D HN 0.219 nan 8.370 nan 0.000 0.450 133 T N -1.040 113.531 114.554 0.028 0.000 2.893 133 T HA 0.279 4.714 4.350 0.141 0.000 0.291 133 T C 1.389 176.101 174.700 0.020 0.000 1.028 133 T CA -0.532 61.584 62.100 0.026 0.000 0.995 133 T CB 1.246 70.135 68.868 0.034 0.000 1.051 133 T HN 0.373 nan 8.240 nan 0.000 0.470 134 T N 0.579 115.144 114.554 0.018 0.000 2.881 134 T HA -0.097 4.338 4.350 0.141 0.000 0.270 134 T C 1.897 176.608 174.700 0.019 0.000 1.068 134 T CA 1.497 63.606 62.100 0.016 0.000 1.131 134 T CB -0.610 68.266 68.868 0.014 0.000 0.871 134 T HN 0.689 nan 8.240 nan 0.000 0.479 135 S N 0.513 116.226 115.700 0.022 0.000 2.720 135 S HA 0.170 4.725 4.470 0.141 0.000 0.222 135 S C 1.507 176.122 174.600 0.026 0.000 0.958 135 S CA 0.090 58.304 58.200 0.025 0.000 0.943 135 S CB -0.460 62.757 63.200 0.029 0.000 0.779 135 S HN 0.379 nan 8.310 nan 0.000 0.526 136 V N 2.162 122.089 119.914 0.021 0.000 2.325 136 V HA 0.210 4.415 4.120 0.141 0.000 0.229 136 V C -1.070 175.039 176.094 0.024 0.000 1.062 136 V CA 0.502 62.813 62.300 0.019 0.000 1.039 136 V CB -0.894 30.933 31.823 0.007 0.000 0.667 136 V HN 0.593 nan 8.190 nan 0.000 0.474 137 P HA 0.377 nan 4.420 nan 0.000 0.321 137 P C -0.741 176.562 177.300 0.005 0.000 1.304 137 P CA -0.452 62.655 63.100 0.011 0.000 0.759 137 P CB 0.216 31.924 31.700 0.013 0.000 1.385 138 N N -2.640 116.060 118.700 0.000 0.000 2.727 138 N HA -0.138 4.687 4.740 0.141 0.000 0.249 138 N C -0.145 175.352 175.510 -0.022 0.000 1.048 138 N CA 0.990 54.035 53.050 -0.008 0.000 0.714 138 N CB -1.812 36.673 38.487 -0.002 0.000 0.959 138 N HN 0.695 nan 8.380 nan 0.000 0.544 139 A N -0.143 122.663 122.820 -0.023 0.000 2.304 139 A HA 0.629 5.034 4.320 0.141 0.000 0.271 139 A C 0.670 178.236 177.584 -0.029 0.000 1.091 139 A CA -0.325 51.691 52.037 -0.035 0.000 0.812 139 A CB 0.580 19.560 19.000 -0.032 0.000 1.056 139 A HN 0.297 nan 8.150 nan 0.000 0.489 140 I N 1.589 122.140 120.570 -0.031 0.000 2.307 140 I HA 0.186 4.440 4.170 0.141 0.000 0.287 140 I C -0.561 175.548 176.117 -0.014 0.000 1.054 140 I CA -0.128 61.139 61.300 -0.054 0.000 1.218 140 I CB 0.435 38.341 38.000 -0.157 0.000 1.398 140 I HN 0.641 nan 8.210 nan 0.000 0.475 141 D N 5.649 126.053 120.400 0.007 0.000 2.689 141 D HA -0.195 4.529 4.640 0.141 0.000 0.237 141 D C 1.136 177.493 176.300 0.095 0.000 1.148 141 D CA 1.662 55.695 54.000 0.055 0.000 0.656 141 D CB -0.927 39.919 40.800 0.077 0.000 1.050 141 D HN 1.098 nan 8.370 nan 0.000 0.426 142 G N -0.873 107.957 108.800 0.050 0.000 2.148 142 G HA2 -0.251 3.794 3.960 0.141 0.000 0.254 142 G HA3 -0.251 3.794 3.960 0.141 0.000 0.254 142 G C 0.370 175.224 174.900 -0.077 0.000 0.981 142 G CA 0.961 46.089 45.100 0.045 0.000 0.670 142 G HN 1.169 nan 8.290 nan 0.000 0.528 143 T N -2.458 112.029 114.554 -0.110 0.000 2.824 143 T HA 0.706 5.140 4.350 0.141 0.000 0.282 143 T C -0.658 173.960 174.700 -0.138 0.000 0.993 143 T CA -0.545 61.421 62.100 -0.223 0.000 0.967 143 T CB 2.861 71.608 68.868 -0.201 0.000 0.960 143 T HN 0.870 nan 8.240 nan 0.000 0.441 144 V N 4.840 124.615 119.914 -0.232 0.000 2.443 144 V HA 0.471 4.676 4.120 0.141 0.000 0.293 144 V C -0.386 175.425 176.094 -0.471 0.000 1.021 144 V CA -0.798 61.300 62.300 -0.337 0.000 0.848 144 V CB 1.261 32.861 31.823 -0.371 0.000 0.998 144 V HN 0.868 nan 8.190 nan 0.000 0.424 145 L N 4.847 125.803 121.223 -0.445 0.000 2.334 145 L HA 0.687 5.112 4.340 0.141 0.000 0.276 145 L C -0.984 175.582 176.870 -0.506 0.000 1.014 145 L CA -0.401 54.226 54.840 -0.355 0.000 0.815 145 L CB 1.784 43.673 42.059 -0.283 0.000 1.268 145 L HN 0.411 nan 8.230 nan 0.000 0.428 146 F N 0.192 120.077 119.950 -0.108 0.000 2.480 146 F HA 0.344 4.959 4.527 0.147 0.000 0.329 146 F C 0.350 176.072 175.800 -0.130 0.000 1.091 146 F CA -0.905 57.027 58.000 -0.113 0.000 0.972 146 F CB 1.478 40.391 39.000 -0.145 0.000 1.150 146 F HN 0.503 nan 8.300 nan 0.000 0.467 147 D N 0.208 120.702 120.400 0.156 0.000 2.506 147 D HA 0.079 4.804 4.640 0.141 0.000 0.272 147 D C 0.458 176.907 176.300 0.249 0.000 1.214 147 D CA -0.696 53.373 54.000 0.114 0.000 1.067 147 D CB 0.314 41.158 40.800 0.073 0.000 1.117 147 D HN 0.561 nan 8.370 nan 0.000 0.578 148 W N -0.482 120.878 121.300 0.101 0.000 3.292 148 W HA 0.300 5.048 4.660 0.145 0.000 0.263 148 W C -0.035 176.525 176.519 0.068 0.000 1.318 148 W CA -0.673 56.751 57.345 0.132 0.000 1.663 148 W CB -1.496 28.047 29.460 0.138 0.000 1.114 148 W HN 0.110 nan 8.180 nan 0.000 0.706 149 N N 0.719 119.656 118.700 0.395 0.000 2.280 149 N HA 0.135 4.960 4.740 0.141 0.000 0.192 149 N C 1.675 177.263 175.510 0.129 0.000 1.109 149 N CA 1.143 54.308 53.050 0.193 0.000 0.855 149 N CB 0.129 38.723 38.487 0.178 0.000 0.974 149 N HN 0.346 nan 8.380 nan 0.000 0.482 150 G N 0.782 109.668 108.800 0.143 0.000 2.143 150 G HA2 -0.210 3.835 3.960 0.141 0.000 0.249 150 G HA3 -0.210 3.835 3.960 0.141 0.000 0.249 150 G C -0.587 174.409 174.900 0.161 0.000 0.981 150 G CA -0.120 45.022 45.100 0.070 0.000 0.665 150 G HN 0.239 nan 8.290 nan 0.000 0.528 151 D N -0.112 120.415 120.400 0.212 0.000 2.175 151 D HA 0.414 5.139 4.640 0.141 0.000 0.248 151 D C 0.820 177.275 176.300 0.258 0.000 1.047 151 D CA -0.544 53.581 54.000 0.208 0.000 0.883 151 D CB 1.033 41.915 40.800 0.137 0.000 1.180 151 D HN 0.294 nan 8.370 nan 0.000 0.438 152 R N 1.600 122.221 120.500 0.201 0.000 2.570 152 R HA 0.168 4.593 4.340 0.141 0.000 0.277 152 R C -0.023 176.280 176.300 0.005 0.000 1.039 152 R CA -0.164 55.932 56.100 -0.006 0.000 1.065 152 R CB 0.362 30.634 30.300 -0.046 0.000 0.964 152 R HN 0.409 nan 8.270 nan 0.000 0.428 153 I N 5.035 125.585 120.570 -0.033 0.000 2.322 153 I HA -0.002 4.253 4.170 0.141 0.000 0.292 153 I C 0.996 177.175 176.117 0.104 0.000 1.060 153 I CA 0.322 61.654 61.300 0.053 0.000 1.309 153 I CB 1.318 39.350 38.000 0.053 0.000 1.415 153 I HN 0.637 nan 8.210 nan 0.000 0.492 154 Q N 4.014 123.854 119.800 0.066 0.000 2.356 154 Q HA 0.107 4.532 4.340 0.141 0.000 0.205 154 Q C 0.286 176.283 176.000 -0.004 0.000 0.901 154 Q CA 0.069 55.889 55.803 0.029 0.000 0.938 154 Q CB 0.517 29.263 28.738 0.014 0.000 1.081 154 Q HN 0.837 nan 8.270 nan 0.000 0.517 155 S N -3.011 112.701 115.700 0.020 0.000 2.661 155 S HA 0.608 5.163 4.470 0.141 0.000 0.268 155 S C 0.356 174.970 174.600 0.022 0.000 1.162 155 S CA -0.213 57.960 58.200 -0.044 0.000 0.817 155 S CB 1.273 64.454 63.200 -0.033 0.000 1.141 155 S HN 0.279 nan 8.310 nan 0.000 0.477 156 G N -0.263 108.521 108.800 -0.027 0.000 2.175 156 G HA2 -0.097 3.948 3.960 0.141 0.000 0.244 156 G HA3 -0.097 3.948 3.960 0.141 0.000 0.244 156 G C -0.318 174.644 174.900 0.104 0.000 0.982 156 G CA 0.646 45.765 45.100 0.033 0.000 0.641 156 G HN 2.048 nan 8.290 nan 0.000 0.527 157 Y N -0.394 119.884 120.300 -0.036 0.000 2.553 157 Y HA 0.835 5.466 4.550 0.134 0.000 0.347 157 Y C -0.098 175.786 175.900 -0.026 0.000 1.019 157 Y CA -1.020 57.057 58.100 -0.037 0.000 1.032 157 Y CB 1.117 39.549 38.460 -0.046 0.000 1.284 157 Y HN 0.123 nan 8.280 nan 0.000 0.466 158 S N 1.367 117.111 115.700 0.074 0.000 2.578 158 S HA 0.585 5.139 4.470 0.141 0.000 0.283 158 S C -0.892 173.787 174.600 0.132 0.000 1.195 158 S CA -0.850 57.360 58.200 0.016 0.000 1.050 158 S CB 1.630 64.847 63.200 0.028 0.000 1.012 158 S HN 0.547 nan 8.310 nan 0.000 0.511 159 V N 3.829 123.796 119.914 0.088 0.000 2.304 159 V HA 0.320 4.525 4.120 0.141 0.000 0.269 159 V C -0.286 175.895 176.094 0.146 0.000 1.036 159 V CA -0.307 62.096 62.300 0.171 0.000 0.840 159 V CB 0.080 32.008 31.823 0.174 0.000 1.036 159 V HN 0.711 nan 8.190 nan 0.000 0.466 160 I N 6.904 127.563 120.570 0.147 0.000 2.291 160 I HA 0.485 4.739 4.170 0.141 0.000 0.292 160 I C 0.233 176.409 176.117 0.099 0.000 1.064 160 I CA 0.165 61.530 61.300 0.108 0.000 1.269 160 I CB 0.386 38.436 38.000 0.083 0.000 1.418 160 I HN 0.837 nan 8.210 nan 0.000 0.485 161 Q N 7.382 127.234 119.800 0.086 0.000 2.874 161 Q HA 0.501 4.926 4.340 0.141 0.000 0.303 161 Q C -3.101 172.934 176.000 0.059 0.000 0.876 161 Q CA -1.571 54.262 55.803 0.049 0.000 0.765 161 Q CB 1.809 30.570 28.738 0.039 0.000 1.478 161 Q HN 0.143 nan 8.270 nan 0.000 0.434 162 P HA 0.260 nan 4.420 nan 0.000 0.274 162 P C -0.982 176.298 177.300 -0.033 0.000 1.237 162 P CA -0.082 63.015 63.100 -0.005 0.000 0.793 162 P CB 0.779 32.496 31.700 0.028 0.000 0.977 163 A N 1.725 124.498 122.820 -0.077 0.000 2.301 163 A HA 0.521 4.926 4.320 0.141 0.000 0.298 163 A C -0.323 177.183 177.584 -0.129 0.000 1.185 163 A CA -0.447 51.532 52.037 -0.096 0.000 0.830 163 A CB 0.178 19.116 19.000 -0.103 0.000 1.112 163 A HN 0.340 nan 8.150 nan 0.000 0.508 164 V N 3.646 123.461 119.914 -0.165 0.000 2.540 164 V HA 0.444 4.649 4.120 0.141 0.000 0.302 164 V C -0.614 175.335 176.094 -0.242 0.000 1.035 164 V CA -0.465 61.681 62.300 -0.257 0.000 0.873 164 V CB 1.496 33.075 31.823 -0.407 0.000 0.992 164 V HN 0.842 nan 8.190 nan 0.000 0.428 165 I N 4.292 124.718 120.570 -0.240 0.000 2.493 165 I HA 0.591 4.846 4.170 0.141 0.000 0.298 165 I C 0.493 176.492 176.117 -0.197 0.000 0.998 165 I CA 0.330 61.517 61.300 -0.188 0.000 1.137 165 I CB 1.317 39.224 38.000 -0.155 0.000 1.310 165 I HN 0.728 nan 8.210 nan 0.000 0.445 166 N N 4.016 122.623 118.700 -0.155 0.000 2.754 166 N HA -0.225 4.600 4.740 0.141 0.000 0.248 166 N C -0.639 174.775 175.510 -0.160 0.000 1.093 166 N CA 0.675 53.647 53.050 -0.129 0.000 0.699 166 N CB -1.397 37.034 38.487 -0.094 0.000 1.016 166 N HN 0.543 nan 8.380 nan 0.000 0.552 167 L N 0.808 121.900 121.223 -0.218 0.000 2.360 167 L HA 0.221 4.646 4.340 0.141 0.000 0.276 167 L C 0.465 177.253 176.870 -0.136 0.000 1.121 167 L CA 0.042 54.740 54.840 -0.236 0.000 0.845 167 L CB 0.615 42.465 42.059 -0.349 0.000 1.143 167 L HN 0.009 nan 8.230 nan 0.000 0.452 168 D N 5.280 125.639 120.400 -0.068 0.000 2.347 168 D HA 0.085 4.810 4.640 0.141 0.000 0.235 168 D C 0.886 177.207 176.300 0.034 0.000 1.149 168 D CA -0.346 53.645 54.000 -0.016 0.000 0.850 168 D CB 1.222 42.030 40.800 0.014 0.000 1.061 168 D HN 0.561 nan 8.370 nan 0.000 0.487 169 M N 2.377 121.983 119.600 0.011 0.000 2.460 169 M HA -0.081 4.484 4.480 0.141 0.000 0.263 169 M C 1.491 177.916 176.300 0.209 0.000 1.071 169 M CA 0.922 56.266 55.300 0.073 0.000 1.096 169 M CB -0.528 32.068 32.600 -0.006 0.000 1.408 169 M HN 0.308 nan 8.290 nan 0.000 0.463 170 T N -0.490 114.134 114.554 0.116 0.000 3.021 170 T HA 0.045 4.480 4.350 0.141 0.000 0.245 170 T C 1.913 176.655 174.700 0.070 0.000 1.028 170 T CA 0.657 62.806 62.100 0.081 0.000 1.139 170 T CB 0.400 69.292 68.868 0.041 0.000 0.884 170 T HN 0.322 nan 8.240 nan 0.000 0.457 171 K N 1.113 121.558 120.400 0.075 0.000 2.262 171 K HA 0.356 4.761 4.320 0.141 0.000 0.200 171 K C 1.050 177.705 176.600 0.090 0.000 1.049 171 K CA -0.006 56.316 56.287 0.059 0.000 0.979 171 K CB 0.164 32.690 32.500 0.045 0.000 0.773 171 K HN 0.225 nan 8.250 nan 0.000 0.474 172 A N 1.313 124.237 122.820 0.173 0.000 2.386 172 A HA 0.206 4.611 4.320 0.141 0.000 0.248 172 A C -0.158 177.565 177.584 0.232 0.000 1.082 172 A CA -0.106 52.085 52.037 0.257 0.000 0.789 172 A CB 0.511 19.707 19.000 0.328 0.000 1.025 172 A HN 0.066 nan 8.150 nan 0.000 0.490 173 S N 0.929 116.765 115.700 0.226 0.000 2.452 173 S HA 0.616 5.171 4.470 0.141 0.000 0.284 173 S C -0.880 173.892 174.600 0.287 0.000 1.171 173 S CA -0.105 58.156 58.200 0.101 0.000 1.064 173 S CB 0.005 63.252 63.200 0.079 0.000 0.967 173 S HN 0.717 nan 8.310 nan 0.000 0.484 174 Y N 0.543 120.892 120.300 0.081 0.000 2.677 174 Y HA 0.703 5.338 4.550 0.141 0.000 0.334 174 Y C -1.408 174.466 175.900 -0.042 0.000 1.196 174 Y CA -1.443 56.730 58.100 0.121 0.000 1.059 174 Y CB 0.788 39.331 38.460 0.139 0.000 1.315 174 Y HN 0.503 nan 8.280 nan 0.000 0.455 175 I N 1.400 122.083 120.570 0.189 0.000 2.569 175 I HA 0.776 5.031 4.170 0.141 0.000 0.296 175 I C -0.885 175.304 176.117 0.120 0.000 1.028 175 I CA -0.265 61.026 61.300 -0.015 0.000 1.082 175 I CB 2.188 40.026 38.000 -0.269 0.000 1.264 175 I HN 0.993 nan 8.210 nan 0.000 0.429 176 T N 6.325 120.984 114.554 0.176 0.000 2.731 176 T HA 0.543 4.977 4.350 0.141 0.000 0.300 176 T C -1.407 173.496 174.700 0.337 0.000 1.283 176 T CA -0.681 61.597 62.100 0.296 0.000 1.005 176 T CB 1.528 70.512 68.868 0.194 0.000 1.420 176 T HN 0.552 nan 8.240 nan 0.000 0.503 177 M N 1.252 120.975 119.600 0.206 0.000 2.465 177 M HA 0.616 5.180 4.480 0.141 0.000 0.316 177 M C 0.066 176.256 176.300 -0.183 0.000 1.121 177 M CA -0.767 54.528 55.300 -0.008 0.000 0.934 177 M CB 2.202 34.707 32.600 -0.159 0.000 1.692 177 M HN 0.764 nan 8.290 nan 0.000 0.444 178 G N 1.435 110.133 108.800 -0.170 0.000 2.481 178 G HA2 0.737 4.781 3.960 0.141 0.000 0.315 178 G HA3 0.737 4.781 3.960 0.141 0.000 0.315 178 G C -1.971 172.824 174.900 -0.176 0.000 1.231 178 G CA -0.267 44.694 45.100 -0.232 0.000 0.968 178 G HN 0.526 nan 8.290 nan 0.000 0.482 179 Y N 0.232 120.538 120.300 0.011 0.000 2.446 179 Y HA 0.278 4.910 4.550 0.137 0.000 0.338 179 Y C 1.272 177.176 175.900 0.006 0.000 1.055 179 Y CA -1.594 56.512 58.100 0.010 0.000 1.101 179 Y CB 1.851 40.311 38.460 0.001 0.000 1.221 179 Y HN 0.605 nan 8.280 nan 0.000 0.460 180 D N 0.383 120.886 120.400 0.171 0.000 2.269 180 D HA -0.077 4.648 4.640 0.141 0.000 0.208 180 D C -0.317 176.032 176.300 0.082 0.000 0.963 180 D CA 0.857 54.912 54.000 0.091 0.000 0.864 180 D CB 0.223 41.056 40.800 0.055 0.000 0.936 180 D HN 0.658 nan 8.370 nan 0.000 0.505 181 K N -0.662 119.797 120.400 0.097 0.000 2.542 181 K HA 0.293 4.698 4.320 0.141 0.000 0.259 181 K C -0.561 176.061 176.600 0.037 0.000 0.932 181 K CA -0.841 55.480 56.287 0.057 0.000 0.820 181 K CB 0.964 33.472 32.500 0.014 0.000 1.345 181 K HN -0.149 nan 8.250 nan 0.000 0.432 182 N N 0.544 119.268 118.700 0.039 0.000 2.230 182 N HA 0.151 4.975 4.740 0.141 0.000 0.202 182 N C -0.700 174.767 175.510 -0.070 0.000 1.119 182 N CA -0.152 52.892 53.050 -0.011 0.000 0.851 182 N CB 0.895 39.449 38.487 0.111 0.000 0.990 182 N HN 0.636 nan 8.380 nan 0.000 0.497 183 A N -0.372 122.416 122.820 -0.054 0.000 2.422 183 A HA 0.897 5.302 4.320 0.141 0.000 0.302 183 A C -1.214 176.338 177.584 -0.053 0.000 1.041 183 A CA -0.321 51.682 52.037 -0.056 0.000 0.708 183 A CB 1.659 20.640 19.000 -0.031 0.000 1.257 183 A HN 0.476 nan 8.150 nan 0.000 0.414 184 A N 1.530 124.316 122.820 -0.058 0.000 2.594 184 A HA 0.714 5.118 4.320 0.141 0.000 0.296 184 A C -0.946 176.614 177.584 -0.041 0.000 1.061 184 A CA -0.605 51.404 52.037 -0.047 0.000 0.689 184 A CB 0.934 19.901 19.000 -0.055 0.000 1.280 184 A HN 0.678 nan 8.150 nan 0.000 0.406 185 E N 0.412 120.594 120.200 -0.030 0.000 2.342 185 E HA 0.412 4.846 4.350 0.141 0.000 0.257 185 E C 0.537 177.122 176.600 -0.024 0.000 1.150 185 E CA -0.394 55.991 56.400 -0.025 0.000 0.926 185 E CB 1.156 30.845 29.700 -0.018 0.000 1.074 185 E HN 1.027 nan 8.360 nan 0.000 0.449 186 V N -1.236 118.666 119.914 -0.020 0.000 2.694 186 V HA 0.335 4.540 4.120 0.141 0.000 0.306 186 V C 1.225 177.310 176.094 -0.015 0.000 1.054 186 V CA 0.618 62.908 62.300 -0.017 0.000 1.161 186 V CB -0.133 31.683 31.823 -0.012 0.000 0.916 186 V HN 0.906 nan 8.190 nan 0.000 0.490 187 G N 2.100 110.891 108.800 -0.015 0.000 2.225 187 G HA2 -0.203 3.842 3.960 0.141 0.000 0.254 187 G HA3 -0.203 3.842 3.960 0.141 0.000 0.254 187 G C 0.126 175.014 174.900 -0.020 0.000 0.988 187 G CA 0.339 45.431 45.100 -0.015 0.000 0.625 187 G HN 0.914 nan 8.290 nan 0.000 0.527 188 E N 0.021 120.208 120.200 -0.022 0.000 2.349 188 E HA 0.592 5.027 4.350 0.141 0.000 0.262 188 E C 0.426 177.007 176.600 -0.032 0.000 1.088 188 E CA -0.379 56.006 56.400 -0.025 0.000 0.899 188 E CB 1.241 30.926 29.700 -0.025 0.000 1.044 188 E HN 0.420 nan 8.360 nan 0.000 0.420 189 I N 2.364 122.913 120.570 -0.035 0.000 2.354 189 I HA 0.290 4.544 4.170 0.141 0.000 0.292 189 I C 0.106 176.202 176.117 -0.035 0.000 0.989 189 I CA -0.579 60.694 61.300 -0.044 0.000 1.188 189 I CB 1.051 39.016 38.000 -0.059 0.000 1.342 189 I HN 0.197 nan 8.210 nan 0.000 0.457 190 I N 6.541 127.095 120.570 -0.027 0.000 2.331 190 I HA 0.229 4.483 4.170 0.141 0.000 0.292 190 I C 0.062 176.191 176.117 0.020 0.000 0.998 190 I CA -0.602 60.690 61.300 -0.013 0.000 1.267 190 I CB 0.750 38.708 38.000 -0.070 0.000 1.386 190 I HN 0.425 nan 8.210 nan 0.000 0.476 191 K N 5.916 126.338 120.400 0.035 0.000 2.285 191 K HA 0.570 4.975 4.320 0.141 0.000 0.286 191 K C -0.384 176.295 176.600 0.133 0.000 1.072 191 K CA -0.394 55.915 56.287 0.036 0.000 0.913 191 K CB 1.337 33.848 32.500 0.019 0.000 1.067 191 K HN 0.677 nan 8.250 nan 0.000 0.479 192 A N 3.006 125.914 122.820 0.147 0.000 2.249 192 A HA 0.335 4.740 4.320 0.141 0.000 0.314 192 A C -0.391 177.249 177.584 0.093 0.000 1.290 192 A CA -0.521 51.657 52.037 0.236 0.000 0.893 192 A CB 0.667 19.917 19.000 0.418 0.000 1.165 192 A HN 0.570 nan 8.150 nan 0.000 0.530 193 T N 2.697 117.286 114.554 0.058 0.000 2.772 193 T HA 0.407 4.842 4.350 0.141 0.000 0.288 193 T C 0.004 174.713 174.700 0.014 0.000 0.994 193 T CA -0.268 61.845 62.100 0.022 0.000 0.951 193 T CB 0.968 69.843 68.868 0.012 0.000 0.933 193 T HN 0.403 nan 8.240 nan 0.000 0.447 194 V N 5.860 125.780 119.914 0.010 0.000 2.508 194 V HA 0.390 4.595 4.120 0.141 0.000 0.281 194 V C 0.377 176.438 176.094 -0.055 0.000 1.041 194 V CA -0.142 62.171 62.300 0.022 0.000 1.016 194 V CB 0.064 31.874 31.823 -0.022 0.000 0.984 194 V HN 0.868 nan 8.190 nan 0.000 0.478 195 K N 5.596 125.972 120.400 -0.039 0.000 2.532 195 K HA 0.798 5.202 4.320 0.141 0.000 0.265 195 K C -1.171 175.332 176.600 -0.161 0.000 0.948 195 K CA -0.951 55.271 56.287 -0.107 0.000 0.842 195 K CB 2.724 35.190 32.500 -0.057 0.000 1.392 195 K HN 0.575 nan 8.250 nan 0.000 0.436 196 I N -1.552 118.845 120.570 -0.287 0.000 2.846 196 I HA 0.612 4.867 4.170 0.141 0.000 0.307 196 I C -1.410 174.424 176.117 -0.472 0.000 1.053 196 I CA -0.922 60.127 61.300 -0.418 0.000 1.050 196 I CB 2.281 39.917 38.000 -0.607 0.000 1.239 196 I HN 0.707 nan 8.210 nan 0.000 0.439 197 N N 2.223 120.520 118.700 -0.673 0.000 2.352 197 N HA 0.343 5.168 4.740 0.141 0.000 0.291 197 N C -1.307 173.920 175.510 -0.472 0.000 1.040 197 N CA -0.640 52.014 53.050 -0.661 0.000 0.864 197 N CB 1.343 39.123 38.487 -1.178 0.000 1.440 197 N HN 0.686 nan 8.380 nan 0.000 0.483 198 K N 2.142 122.366 120.400 -0.294 0.000 3.278 198 K HA -0.147 4.258 4.320 0.141 0.000 0.270 198 K C -0.628 175.866 176.600 -0.177 0.000 0.955 198 K CA 0.513 56.687 56.287 -0.188 0.000 0.723 198 K CB -1.111 31.313 32.500 -0.126 0.000 1.382 198 K HN 0.481 nan 8.250 nan 0.000 0.461 199 I N 1.805 122.242 120.570 -0.220 0.000 2.301 199 I HA 0.034 4.288 4.170 0.141 0.000 0.292 199 I C 1.013 177.068 176.117 -0.103 0.000 1.046 199 I CA 0.066 61.258 61.300 -0.178 0.000 1.282 199 I CB 0.723 38.558 38.000 -0.276 0.000 1.409 199 I HN 0.030 nan 8.210 nan 0.000 0.484 200 T N 7.324 121.820 114.554 -0.096 0.000 2.867 200 T HA 0.003 4.438 4.350 0.141 0.000 0.297 200 T C 0.900 175.467 174.700 -0.221 0.000 0.989 200 T CA 0.122 62.137 62.100 -0.143 0.000 1.159 200 T CB -0.202 68.600 68.868 -0.110 0.000 0.928 200 T HN 0.537 nan 8.240 nan 0.000 0.538 201 N N 0.876 119.319 118.700 -0.430 0.000 2.721 201 N HA -0.187 4.637 4.740 0.141 0.000 0.249 201 N C -0.342 174.934 175.510 -0.391 0.000 1.072 201 N CA 0.378 52.892 53.050 -0.895 0.000 0.710 201 N CB -1.701 35.938 38.487 -1.413 0.000 0.993 201 N HN 0.693 nan 8.380 nan 0.000 0.547 202 F N 1.528 121.351 119.950 -0.213 0.000 2.608 202 F HA 0.145 4.756 4.527 0.141 0.000 0.380 202 F C 1.598 177.518 175.800 0.201 0.000 1.083 202 F CA 0.780 58.768 58.000 -0.020 0.000 1.266 202 F CB 0.666 39.640 39.000 -0.043 0.000 1.076 202 F HN 0.154 nan 8.300 nan 0.000 0.574 203 S N 2.989 118.386 115.700 -0.504 0.000 2.733 203 S HA 0.611 5.165 4.470 0.141 0.000 0.247 203 S C 0.228 174.422 174.600 -0.675 0.000 1.043 203 S CA 0.127 58.149 58.200 -0.297 0.000 1.066 203 S CB -0.034 63.264 63.200 0.164 0.000 1.045 203 S HN 1.299 nan 8.310 nan 0.000 0.586 204 G N 0.548 108.665 108.800 -1.138 0.000 2.355 204 G HA2 0.465 4.509 3.960 0.141 0.000 0.296 204 G HA3 0.465 4.509 3.960 0.141 0.000 0.296 204 G C -1.777 173.117 174.900 -0.011 0.000 1.507 204 G CA -0.445 44.358 45.100 -0.496 0.000 0.823 204 G HN 0.800 nan 8.290 nan 0.000 0.569 205 Y N -1.446 118.941 120.300 0.146 0.000 2.588 205 Y HA 0.872 5.507 4.550 0.142 0.000 0.343 205 Y C -0.722 175.292 175.900 0.190 0.000 1.065 205 Y CA -1.333 56.898 58.100 0.217 0.000 1.038 205 Y CB 2.088 40.705 38.460 0.260 0.000 1.297 205 Y HN 0.711 nan 8.280 nan 0.000 0.467 206 Q N 2.781 122.755 119.800 0.290 0.000 2.285 206 Q HA 0.703 5.128 4.340 0.141 0.000 0.269 206 Q C -1.995 174.224 176.000 0.364 0.000 1.030 206 Q CA -1.057 54.897 55.803 0.252 0.000 0.788 206 Q CB 2.726 31.565 28.738 0.168 0.000 1.266 206 Q HN 1.003 nan 8.270 nan 0.000 0.438 207 V N 0.896 121.077 119.914 0.445 0.000 2.876 207 V HA 0.704 4.909 4.120 0.141 0.000 0.312 207 V C -1.319 174.988 176.094 0.355 0.000 1.085 207 V CA -0.952 61.585 62.300 0.394 0.000 0.945 207 V CB 2.052 34.161 31.823 0.476 0.000 1.017 207 V HN 0.847 nan 8.190 nan 0.000 0.428 208 N N 2.500 121.402 118.700 0.337 0.000 2.443 208 N HA 0.712 5.537 4.740 0.141 0.000 0.269 208 N C -1.260 174.416 175.510 0.277 0.000 0.985 208 N CA -0.451 52.764 53.050 0.274 0.000 0.921 208 N CB 1.301 39.912 38.487 0.206 0.000 1.195 208 N HN 0.864 nan 8.380 nan 0.000 0.492 209 I N 1.991 122.700 120.570 0.232 0.000 2.465 209 I HA 0.346 4.601 4.170 0.141 0.000 0.291 209 I C -0.385 175.847 176.117 0.191 0.000 1.014 209 I CA -1.003 60.390 61.300 0.155 0.000 1.093 209 I CB 1.857 39.942 38.000 0.141 0.000 1.267 209 I HN 0.330 nan 8.210 nan 0.000 0.431 210 K N 6.809 127.280 120.400 0.118 0.000 2.244 210 K HA 0.546 4.951 4.320 0.141 0.000 0.260 210 K C -1.445 175.211 176.600 0.094 0.000 0.951 210 K CA -0.386 55.950 56.287 0.082 0.000 0.826 210 K CB 0.876 33.386 32.500 0.017 0.000 1.108 210 K HN 0.467 nan 8.250 nan 0.000 0.433 211 Y N -0.596 119.659 120.300 -0.075 0.000 2.638 211 Y HA 0.546 5.175 4.550 0.131 0.000 0.339 211 Y C -0.817 175.028 175.900 -0.091 0.000 1.084 211 Y CA -1.429 56.572 58.100 -0.165 0.000 1.068 211 Y CB 1.233 39.507 38.460 -0.310 0.000 1.294 211 Y HN 0.419 nan 8.280 nan 0.000 0.480 212 D N 3.054 123.415 120.400 -0.065 0.000 2.380 212 D HA 0.272 4.997 4.640 0.141 0.000 0.230 212 D C -1.914 174.357 176.300 -0.047 0.000 1.154 212 D CA -2.780 51.158 54.000 -0.103 0.000 0.859 212 D CB 1.550 42.319 40.800 -0.051 0.000 1.045 212 D HN 0.406 nan 8.370 nan 0.000 0.495 213 P HA -0.059 nan 4.420 nan 0.000 0.242 213 P C 1.010 178.332 177.300 0.036 0.000 1.197 213 P CA 0.654 63.747 63.100 -0.012 0.000 0.765 213 P CB -0.006 31.630 31.700 -0.108 0.000 0.936 214 T N -4.332 110.224 114.554 0.002 0.000 3.081 214 T HA 0.088 4.523 4.350 0.141 0.000 0.255 214 T C 1.498 176.206 174.700 0.013 0.000 1.113 214 T CA 0.403 62.507 62.100 0.007 0.000 1.082 214 T CB -0.617 68.246 68.868 -0.008 0.000 0.939 214 T HN -0.089 nan 8.240 nan 0.000 0.506 215 V N 0.021 119.947 119.914 0.020 0.000 3.151 215 V HA 0.475 4.680 4.120 0.141 0.000 0.241 215 V C 0.571 176.678 176.094 0.022 0.000 1.173 215 V CA 0.149 62.453 62.300 0.007 0.000 1.154 215 V CB 0.187 31.999 31.823 -0.020 0.000 0.898 215 V HN 0.380 nan 8.190 nan 0.000 0.473 216 L N 0.573 121.843 121.223 0.078 0.000 2.370 216 L HA 0.600 5.025 4.340 0.141 0.000 0.266 216 L C -0.740 176.264 176.870 0.223 0.000 1.002 216 L CA -0.257 54.648 54.840 0.108 0.000 0.818 216 L CB 2.319 44.391 42.059 0.021 0.000 1.325 216 L HN 0.140 nan 8.230 nan 0.000 0.418 217 Q N 1.735 121.619 119.800 0.139 0.000 2.322 217 Q HA 0.636 5.060 4.340 0.141 0.000 0.265 217 Q C -0.745 175.200 176.000 -0.093 0.000 0.985 217 Q CA -0.733 55.129 55.803 0.098 0.000 0.849 217 Q CB 2.165 30.925 28.738 0.037 0.000 1.274 217 Q HN 0.765 nan 8.270 nan 0.000 0.449 218 A N 3.419 126.087 122.820 -0.254 0.000 2.491 218 A HA 0.464 4.869 4.320 0.141 0.000 0.261 218 A C -0.212 176.931 177.584 -0.735 0.000 1.101 218 A CA -0.101 51.490 52.037 -0.743 0.000 0.772 218 A CB -0.135 18.447 19.000 -0.697 0.000 1.043 218 A HN 0.649 nan 8.150 nan 0.000 0.501 219 V N 1.237 120.585 119.914 -0.943 0.000 3.159 219 V HA 0.528 4.733 4.120 0.141 0.000 0.308 219 V C -0.032 175.702 176.094 -0.601 0.000 1.190 219 V CA -1.396 60.556 62.300 -0.580 0.000 1.037 219 V CB 1.785 33.448 31.823 -0.267 0.000 1.060 219 V HN 0.844 nan 8.190 nan 0.000 0.437 220 N N 3.385 122.021 118.700 -0.107 0.000 2.411 220 N HA 0.159 4.983 4.740 0.141 0.000 0.261 220 N C -1.482 173.982 175.510 -0.078 0.000 1.248 220 N CA -0.782 52.294 53.050 0.043 0.000 0.885 220 N CB 1.651 40.197 38.487 0.098 0.000 1.062 220 N HN 0.654 nan 8.380 nan 0.000 0.471 221 P HA -0.082 nan 4.420 nan 0.000 0.226 221 P C 0.717 177.988 177.300 -0.048 0.000 1.153 221 P CA 1.119 64.163 63.100 -0.092 0.000 0.777 221 P CB 0.532 32.187 31.700 -0.076 0.000 0.794 222 K N 0.472 120.858 120.400 -0.023 0.000 2.121 222 K HA -0.009 4.396 4.320 0.141 0.000 0.203 222 K C 2.085 178.677 176.600 -0.014 0.000 1.041 222 K CA 1.870 58.149 56.287 -0.013 0.000 0.969 222 K CB -1.120 31.379 32.500 -0.002 0.000 0.799 222 K HN 0.068 nan 8.250 nan 0.000 0.456 223 T N -3.174 111.376 114.554 -0.007 0.000 3.054 223 T HA 0.184 4.618 4.350 0.141 0.000 0.259 223 T C 1.457 176.150 174.700 -0.011 0.000 1.092 223 T CA 0.734 62.832 62.100 -0.003 0.000 1.121 223 T CB -0.087 68.787 68.868 0.009 0.000 0.912 223 T HN 0.397 nan 8.240 nan 0.000 0.489 224 G N 0.844 109.628 108.800 -0.027 0.000 2.184 224 G HA2 -0.244 3.800 3.960 0.141 0.000 0.264 224 G HA3 -0.244 3.800 3.960 0.141 0.000 0.264 224 G C 0.123 175.007 174.900 -0.027 0.000 0.975 224 G CA 0.069 45.144 45.100 -0.041 0.000 0.642 224 G HN 0.747 nan 8.290 nan 0.000 0.536 225 V N 1.608 121.523 119.914 0.002 0.000 2.572 225 V HA 0.508 4.713 4.120 0.141 0.000 0.291 225 V C 1.320 177.442 176.094 0.047 0.000 1.039 225 V CA -0.041 62.276 62.300 0.027 0.000 1.055 225 V CB 0.943 32.792 31.823 0.044 0.000 0.969 225 V HN 1.216 nan 8.190 nan 0.000 0.482 226 A N 5.801 128.648 122.820 0.044 0.000 2.546 226 A HA 0.253 4.658 4.320 0.141 0.000 0.243 226 A C -0.164 177.531 177.584 0.185 0.000 1.063 226 A CA -0.080 51.994 52.037 0.061 0.000 0.757 226 A CB -0.310 18.726 19.000 0.059 0.000 0.991 226 A HN 0.618 nan 8.150 nan 0.000 0.503 227 Y N 1.647 121.929 120.300 -0.029 0.000 2.597 227 Y HA 0.208 4.841 4.550 0.139 0.000 0.336 227 Y C 1.752 177.684 175.900 0.054 0.000 1.216 227 Y CA 0.398 58.498 58.100 0.000 0.000 1.463 227 Y CB 0.219 38.647 38.460 -0.054 0.000 1.303 227 Y HN 0.869 nan 8.280 nan 0.000 0.576 228 T N -1.299 113.374 114.554 0.198 0.000 2.884 228 T HA 0.222 4.657 4.350 0.141 0.000 0.277 228 T C 0.973 175.803 174.700 0.217 0.000 0.976 228 T CA -0.872 61.321 62.100 0.156 0.000 0.956 228 T CB 0.703 69.621 68.868 0.083 0.000 1.113 228 T HN 0.447 nan 8.240 nan 0.000 0.554 229 N N 0.471 119.269 118.700 0.162 0.000 2.609 229 N HA 0.004 4.829 4.740 0.141 0.000 0.190 229 N C 1.216 176.722 175.510 -0.008 0.000 1.157 229 N CA 0.880 54.023 53.050 0.156 0.000 0.918 229 N CB -0.180 38.364 38.487 0.095 0.000 0.978 229 N HN 0.763 nan 8.380 nan 0.000 0.448 230 S N -2.433 113.258 115.700 -0.014 0.000 2.730 230 S HA 0.269 4.823 4.470 0.141 0.000 0.244 230 S C 0.333 174.870 174.600 -0.104 0.000 1.022 230 S CA -0.678 57.452 58.200 -0.117 0.000 1.014 230 S CB 0.291 63.447 63.200 -0.074 0.000 0.963 230 S HN -0.146 nan 8.310 nan 0.000 0.540 231 S N 2.379 118.048 115.700 -0.051 0.000 2.549 231 S HA 0.367 4.922 4.470 0.141 0.000 0.283 231 S C 0.174 174.636 174.600 -0.231 0.000 1.320 231 S CA -0.365 57.696 58.200 -0.232 0.000 1.058 231 S CB 0.266 63.100 63.200 -0.611 0.000 0.882 231 S HN 0.476 nan 8.310 nan 0.000 0.498 232 L N 5.096 126.184 121.223 -0.225 0.000 2.395 232 L HA 0.390 4.814 4.340 0.141 0.000 0.269 232 L C -1.624 175.143 176.870 -0.172 0.000 1.133 232 L CA -1.840 52.921 54.840 -0.131 0.000 0.812 232 L CB 0.177 42.196 42.059 -0.067 0.000 1.125 232 L HN 0.422 nan 8.230 nan 0.000 0.452 233 P HA 0.127 nan 4.420 nan 0.000 0.276 233 P C -0.664 176.678 177.300 0.070 0.000 1.261 233 P CA -0.447 62.701 63.100 0.080 0.000 0.800 233 P CB 0.610 32.402 31.700 0.153 0.000 1.066 234 T N 0.966 115.571 114.554 0.086 0.000 2.832 234 T HA 0.212 4.646 4.350 0.141 0.000 0.296 234 T C 0.519 175.255 174.700 0.061 0.000 0.968 234 T CA 0.028 62.163 62.100 0.059 0.000 1.107 234 T CB 0.020 68.917 68.868 0.048 0.000 0.916 234 T HN 0.270 nan 8.240 nan 0.000 0.517 235 S N 1.634 117.367 115.700 0.054 0.000 2.593 235 S HA 0.529 5.084 4.470 0.141 0.000 0.269 235 S C 1.020 175.648 174.600 0.046 0.000 1.334 235 S CA -0.679 57.557 58.200 0.060 0.000 1.015 235 S CB 0.993 64.225 63.200 0.053 0.000 0.912 235 S HN 0.886 nan 8.310 nan 0.000 0.541 236 G N 0.500 109.328 108.800 0.047 0.000 3.039 236 G HA2 0.355 4.400 3.960 0.141 0.000 0.159 236 G HA3 0.355 4.400 3.960 0.141 0.000 0.159 236 G C 0.175 175.096 174.900 0.035 0.000 1.284 236 G CA -0.464 44.654 45.100 0.031 0.000 0.996 236 G HN 0.662 nan 8.290 nan 0.000 0.592 237 E N -0.913 119.304 120.200 0.027 0.000 2.158 237 E HA 0.115 4.550 4.350 0.141 0.000 0.191 237 E C 0.588 177.224 176.600 0.060 0.000 0.982 237 E CA 0.330 56.752 56.400 0.036 0.000 0.823 237 E CB 0.016 29.729 29.700 0.021 0.000 0.766 237 E HN 0.151 nan 8.360 nan 0.000 0.468 238 L N 0.422 121.682 121.223 0.062 0.000 2.352 238 L HA 0.309 4.734 4.340 0.141 0.000 0.269 238 L C 0.476 177.388 176.870 0.070 0.000 1.034 238 L CA -0.681 54.219 54.840 0.099 0.000 0.806 238 L CB 1.038 43.167 42.059 0.117 0.000 1.244 238 L HN 0.127 nan 8.230 nan 0.000 0.447 239 L N 0.582 121.794 121.223 -0.017 0.000 4.040 239 L HA -0.190 4.234 4.340 0.141 0.000 0.410 239 L C 0.655 177.513 176.870 -0.020 0.000 1.187 239 L CA 0.117 54.721 54.840 -0.392 0.000 0.956 239 L CB -1.800 40.031 42.059 -0.380 0.000 2.022 239 L HN 0.646 nan 8.230 nan 0.000 0.897 240 V N -4.822 115.184 119.914 0.153 0.000 3.427 240 V HA 0.284 4.488 4.120 0.141 0.000 0.305 240 V C 1.174 177.348 176.094 0.133 0.000 1.412 240 V CA 0.515 62.894 62.300 0.132 0.000 1.086 240 V CB 1.229 33.098 31.823 0.077 0.000 0.964 240 V HN 0.336 nan 8.190 nan 0.000 0.439 241 S N 1.555 117.379 115.700 0.207 0.000 2.430 241 S HA 0.161 4.716 4.470 0.141 0.000 0.282 241 S C 1.147 175.658 174.600 -0.147 0.000 1.186 241 S CA -0.127 58.033 58.200 -0.066 0.000 1.060 241 S CB 0.603 63.617 63.200 -0.310 0.000 0.966 241 S HN 0.622 nan 8.310 nan 0.000 0.501 242 E N 3.563 123.681 120.200 -0.135 0.000 2.160 242 E HA -0.179 4.256 4.350 0.141 0.000 0.195 242 E C 0.574 177.060 176.600 -0.190 0.000 0.991 242 E CA 1.315 57.650 56.400 -0.107 0.000 0.810 242 E CB -0.026 29.627 29.700 -0.079 0.000 0.742 242 E HN 0.752 nan 8.360 nan 0.000 0.466 243 D N -0.451 119.735 120.400 -0.358 0.000 2.265 243 D HA -0.176 4.548 4.640 0.141 0.000 0.208 243 D C 0.860 176.969 176.300 -0.317 0.000 0.977 243 D CA 0.912 54.680 54.000 -0.386 0.000 0.871 243 D CB -0.207 40.274 40.800 -0.532 0.000 0.925 243 D HN 0.366 nan 8.370 nan 0.000 0.485 244 Y N -0.484 119.618 120.300 -0.329 0.000 2.524 244 Y HA 0.390 5.024 4.550 0.141 0.000 0.266 244 Y C 1.534 177.295 175.900 -0.231 0.000 1.180 244 Y CA -0.710 57.103 58.100 -0.478 0.000 1.244 244 Y CB -0.156 37.552 38.460 -1.253 0.000 1.125 244 Y HN -0.106 nan 8.280 nan 0.000 0.524 245 G N 2.080 110.889 108.800 0.014 0.000 2.351 245 G HA2 -0.225 3.820 3.960 0.141 0.000 0.297 245 G HA3 -0.225 3.820 3.960 0.141 0.000 0.297 245 G C -2.500 172.485 174.900 0.142 0.000 1.054 245 G CA -0.575 44.561 45.100 0.060 0.000 1.123 245 G HN 0.162 nan 8.290 nan 0.000 0.512 246 P HA 0.442 nan 4.420 nan 0.000 0.271 246 P C 0.315 177.640 177.300 0.042 0.000 1.216 246 P CA 0.091 63.289 63.100 0.163 0.000 0.776 246 P CB 1.233 33.020 31.700 0.145 0.000 0.881 247 I N 1.986 122.549 120.570 -0.013 0.000 2.608 247 I HA 0.460 4.714 4.170 0.141 0.000 0.295 247 I C -0.199 175.875 176.117 -0.072 0.000 1.049 247 I CA -1.115 60.162 61.300 -0.038 0.000 1.063 247 I CB 2.577 40.549 38.000 -0.046 0.000 1.248 247 I HN 0.095 nan 8.210 nan 0.000 0.424 248 V N 5.871 125.750 119.914 -0.060 0.000 2.876 248 V HA 0.599 4.804 4.120 0.141 0.000 0.312 248 V C -1.400 174.658 176.094 -0.060 0.000 1.085 248 V CA -0.071 62.188 62.300 -0.069 0.000 0.945 248 V CB 2.234 34.039 31.823 -0.030 0.000 1.017 248 V HN 0.899 nan 8.190 nan 0.000 0.428 249 Q N 2.988 122.748 119.800 -0.066 0.000 2.353 249 Q HA 0.687 5.112 4.340 0.141 0.000 0.275 249 Q C -0.967 174.995 176.000 -0.062 0.000 1.029 249 Q CA -0.380 55.382 55.803 -0.067 0.000 0.848 249 Q CB 2.341 31.035 28.738 -0.073 0.000 1.390 249 Q HN 1.062 nan 8.270 nan 0.000 0.401 250 G N 0.955 109.683 108.800 -0.120 0.000 2.530 250 G HA2 0.603 4.647 3.960 0.141 0.000 0.316 250 G HA3 0.603 4.647 3.960 0.141 0.000 0.316 250 G C -1.358 173.214 174.900 -0.547 0.000 1.298 250 G CA -0.345 44.593 45.100 -0.270 0.000 0.948 250 G HN 0.362 nan 8.290 nan 0.000 0.486 251 V N 4.667 124.223 119.914 -0.596 0.000 2.439 251 V HA 0.379 4.584 4.120 0.141 0.000 0.277 251 V C -0.834 175.105 176.094 -0.258 0.000 1.008 251 V CA -0.885 61.189 62.300 -0.376 0.000 0.846 251 V CB 0.657 32.402 31.823 -0.131 0.000 1.031 251 V HN 0.789 nan 8.190 nan 0.000 0.441 252 H N 2.854 121.970 119.070 0.077 0.000 2.737 252 H HA 0.642 5.282 4.556 0.140 0.000 0.358 252 H C -0.579 174.806 175.328 0.095 0.000 1.187 252 H CA -1.240 54.877 56.048 0.115 0.000 1.221 252 H CB 2.168 32.029 29.762 0.164 0.000 1.799 252 H HN 0.413 nan 8.280 nan 0.000 0.568 253 K N 1.816 122.364 120.400 0.247 0.000 2.753 253 K HA 0.223 4.628 4.320 0.141 0.000 0.185 253 K C 0.557 177.237 176.600 0.132 0.000 1.071 253 K CA -0.339 56.034 56.287 0.143 0.000 0.999 253 K CB 1.186 33.737 32.500 0.085 0.000 1.244 253 K HN 0.274 nan 8.250 nan 0.000 0.594 254 I N 1.133 121.807 120.570 0.174 0.000 2.361 254 I HA -0.236 4.019 4.170 0.141 0.000 0.251 254 I C 2.369 178.531 176.117 0.074 0.000 1.133 254 I CA 1.620 63.030 61.300 0.183 0.000 1.413 254 I CB -1.181 36.952 38.000 0.222 0.000 1.073 254 I HN 0.428 nan 8.210 nan 0.000 0.424 255 S N 0.551 116.281 115.700 0.050 0.000 2.474 255 S HA -0.128 4.427 4.470 0.141 0.000 0.235 255 S C 1.418 175.996 174.600 -0.036 0.000 0.997 255 S CA 0.808 59.016 58.200 0.013 0.000 0.949 255 S CB -0.410 62.803 63.200 0.021 0.000 0.766 255 S HN 0.617 nan 8.310 nan 0.000 0.517 256 E N 0.608 120.774 120.200 -0.056 0.000 2.498 256 E HA 0.353 4.787 4.350 0.141 0.000 0.203 256 E C 0.865 177.330 176.600 -0.225 0.000 1.013 256 E CA 0.035 56.376 56.400 -0.098 0.000 0.927 256 E CB 0.234 29.905 29.700 -0.048 0.000 1.012 256 E HN 0.576 nan 8.360 nan 0.000 0.482 257 G N 2.234 110.804 108.800 -0.384 0.000 2.272 257 G HA2 -0.277 3.767 3.960 0.141 0.000 0.280 257 G HA3 -0.277 3.767 3.960 0.141 0.000 0.280 257 G C -0.095 174.467 174.900 -0.563 0.000 1.067 257 G CA 0.141 44.608 45.100 -1.054 0.000 0.902 257 G HN 0.247 nan 8.290 nan 0.000 0.500 258 I N 0.095 120.616 120.570 -0.083 0.000 2.418 258 I HA 0.485 4.740 4.170 0.141 0.000 0.287 258 I C 0.392 176.688 176.117 0.300 0.000 1.008 258 I CA -0.918 60.459 61.300 0.129 0.000 1.104 258 I CB 1.589 39.644 38.000 0.091 0.000 1.264 258 I HN -0.032 nan 8.210 nan 0.000 0.438 259 L N 6.231 127.662 121.223 0.346 0.000 2.329 259 L HA 0.541 4.966 4.340 0.141 0.000 0.279 259 L C -0.254 176.860 176.870 0.407 0.000 1.014 259 L CA -0.558 54.490 54.840 0.347 0.000 0.814 259 L CB 1.616 43.764 42.059 0.148 0.000 1.257 259 L HN 0.581 nan 8.230 nan 0.000 0.424 260 N N 3.874 122.909 118.700 0.559 0.000 2.448 260 N HA 0.558 5.382 4.740 0.141 0.000 0.279 260 N C -1.686 174.018 175.510 0.324 0.000 1.025 260 N CA -0.360 52.894 53.050 0.340 0.000 0.898 260 N CB 1.852 40.465 38.487 0.209 0.000 1.303 260 N HN 0.491 nan 8.380 nan 0.000 0.495 261 L N 1.605 123.025 121.223 0.329 0.000 2.386 261 L HA 0.541 4.966 4.340 0.141 0.000 0.271 261 L C -0.358 176.631 176.870 0.198 0.000 0.993 261 L CA -0.565 54.465 54.840 0.317 0.000 0.819 261 L CB 2.111 44.442 42.059 0.453 0.000 1.294 261 L HN 0.377 nan 8.230 nan 0.000 0.414 262 S N 2.205 117.873 115.700 -0.053 0.000 2.547 262 S HA 0.694 5.249 4.470 0.141 0.000 0.281 262 S C -1.068 173.226 174.600 -0.510 0.000 1.118 262 S CA -0.769 57.212 58.200 -0.366 0.000 0.947 262 S CB 2.549 65.658 63.200 -0.152 0.000 1.053 262 S HN 0.573 nan 8.310 nan 0.000 0.482 263 R N 1.344 121.311 120.500 -0.888 0.000 2.548 263 R HA 0.667 5.092 4.340 0.141 0.000 0.280 263 R C -1.687 174.372 176.300 -0.402 0.000 1.061 263 R CA -0.179 55.632 56.100 -0.482 0.000 0.915 263 R CB 1.494 31.629 30.300 -0.274 0.000 1.210 263 R HN 0.666 nan 8.270 nan 0.000 0.442 264 S N 2.184 117.723 115.700 -0.269 0.000 2.546 264 S HA 0.435 4.989 4.470 0.141 0.000 0.274 264 S C -1.560 172.944 174.600 -0.160 0.000 1.121 264 S CA -0.553 57.496 58.200 -0.252 0.000 0.887 264 S CB 0.866 63.931 63.200 -0.224 0.000 1.094 264 S HN 0.391 nan 8.310 nan 0.000 0.474 265 Y N 1.943 122.155 120.300 -0.148 0.000 2.411 265 Y HA 0.193 4.829 4.550 0.144 0.000 0.333 265 Y C 2.112 177.955 175.900 -0.096 0.000 1.186 265 Y CA -0.188 57.845 58.100 -0.112 0.000 1.381 265 Y CB 0.500 38.857 38.460 -0.172 0.000 1.273 265 Y HN 0.839 nan 8.280 nan 0.000 0.546 266 T N -2.003 112.621 114.554 0.116 0.000 3.000 266 T HA 0.319 4.754 4.350 0.141 0.000 0.248 266 T C 0.901 175.610 174.700 0.015 0.000 1.034 266 T CA 0.326 62.442 62.100 0.026 0.000 1.060 266 T CB -0.045 68.825 68.868 0.002 0.000 0.983 266 T HN 0.545 nan 8.240 nan 0.000 0.482 267 A N 1.856 124.691 122.820 0.025 0.000 3.056 267 A HA 0.635 5.039 4.320 0.141 0.000 0.274 267 A C 1.339 178.906 177.584 -0.028 0.000 1.661 267 A CA -0.461 51.578 52.037 0.002 0.000 1.363 267 A CB -0.994 18.022 19.000 0.027 0.000 1.139 267 A HN 0.530 nan 8.150 nan 0.000 0.598 268 L N -0.053 121.147 121.223 -0.039 0.000 2.156 268 L HA -0.130 4.295 4.340 0.141 0.000 0.208 268 L C 2.502 179.240 176.870 -0.221 0.000 1.095 268 L CA 1.532 56.333 54.840 -0.065 0.000 0.770 268 L CB -0.233 41.793 42.059 -0.055 0.000 0.914 268 L HN 0.823 nan 8.230 nan 0.000 0.439 269 E N 0.491 120.575 120.200 -0.192 0.000 2.077 269 E HA -0.194 4.240 4.350 0.141 0.000 0.193 269 E C 2.196 178.654 176.600 -0.237 0.000 0.989 269 E CA 1.519 57.778 56.400 -0.235 0.000 0.800 269 E CB 0.148 29.764 29.700 -0.140 0.000 0.746 269 E HN 0.262 nan 8.360 nan 0.000 0.452 270 V N 0.789 120.620 119.914 -0.137 0.000 2.343 270 V HA -0.245 3.960 4.120 0.141 0.000 0.247 270 V C 2.215 178.213 176.094 -0.160 0.000 1.051 270 V CA 1.916 64.181 62.300 -0.060 0.000 1.036 270 V CB -0.808 31.066 31.823 0.084 0.000 0.654 270 V HN 0.417 nan 8.190 nan 0.000 0.451 271 Y N 1.641 121.574 120.300 -0.611 0.000 2.114 271 Y HA -0.187 4.447 4.550 0.140 0.000 0.284 271 Y C 2.704 178.179 175.900 -0.708 0.000 1.143 271 Y CA 1.582 59.038 58.100 -1.073 0.000 1.135 271 Y CB -0.548 37.306 38.460 -1.009 0.000 0.980 271 Y HN 0.125 nan 8.280 nan 0.000 0.499 272 R N -0.079 119.826 120.500 -0.990 0.000 2.105 272 R HA -0.164 4.260 4.340 0.141 0.000 0.239 272 R C 2.436 178.215 176.300 -0.869 0.000 1.135 272 R CA 1.289 56.406 56.100 -1.638 0.000 0.967 272 R CB -0.709 28.685 30.300 -1.509 0.000 0.861 272 R HN 0.417 nan 8.270 nan 0.000 0.442 273 A N 1.101 123.629 122.820 -0.487 0.000 2.019 273 A HA -0.162 4.242 4.320 0.141 0.000 0.219 273 A C 2.188 179.684 177.584 -0.145 0.000 1.164 273 A CA 1.698 53.583 52.037 -0.254 0.000 0.644 273 A CB -0.455 18.451 19.000 -0.157 0.000 0.805 273 A HN 0.450 nan 8.150 nan 0.000 0.449 274 S N -0.335 115.296 115.700 -0.115 0.000 2.447 274 S HA -0.142 4.413 4.470 0.141 0.000 0.233 274 S C 0.679 175.303 174.600 0.040 0.000 1.006 274 S CA 1.037 59.256 58.200 0.032 0.000 0.957 274 S CB -0.574 62.736 63.200 0.184 0.000 0.773 274 S HN 0.653 nan 8.310 nan 0.000 0.507 275 E N 0.100 120.293 120.200 -0.012 0.000 2.539 275 E HA -0.174 4.261 4.350 0.141 0.000 0.253 275 E C -0.343 176.366 176.600 0.182 0.000 1.145 275 E CA 0.734 57.201 56.400 0.112 0.000 0.738 275 E CB -2.092 27.645 29.700 0.061 0.000 1.308 275 E HN 0.444 nan 8.360 nan 0.000 0.409 276 S N 0.858 116.694 115.700 0.226 0.000 2.158 276 S HA 0.279 4.833 4.470 0.141 0.000 0.160 276 S C -2.337 172.421 174.600 0.263 0.000 1.693 276 S CA -1.283 57.044 58.200 0.210 0.000 1.251 276 S CB 0.760 64.084 63.200 0.206 0.000 1.153 276 S HN 0.050 nan 8.310 nan 0.000 0.439 277 P HA 0.248 nan 4.420 nan 0.000 0.275 277 P C -0.854 176.551 177.300 0.174 0.000 1.228 277 P CA -0.248 62.843 63.100 -0.016 0.000 0.786 277 P CB 0.625 32.000 31.700 -0.542 0.000 0.927 278 E N 1.626 122.047 120.200 0.367 0.000 1.993 278 E HA 0.095 4.530 4.350 0.141 0.000 0.271 278 E C 0.325 177.043 176.600 0.197 0.000 1.008 278 E CA -0.037 56.541 56.400 0.296 0.000 0.814 278 E CB 0.490 30.428 29.700 0.396 0.000 1.098 278 E HN 0.467 nan 8.360 nan 0.000 0.407 279 E N 1.102 121.325 120.200 0.038 0.000 2.465 279 E HA 0.069 4.504 4.350 0.141 0.000 0.209 279 E C -0.175 176.313 176.600 -0.187 0.000 0.951 279 E CA 0.373 56.729 56.400 -0.072 0.000 0.997 279 E CB 1.021 30.669 29.700 -0.086 0.000 1.025 279 E HN 0.148 nan 8.360 nan 0.000 0.500 280 T N 0.617 115.084 114.554 -0.145 0.000 2.991 280 T HA 0.620 5.055 4.350 0.141 0.000 0.303 280 T C -0.374 174.248 174.700 -0.131 0.000 1.015 280 T CA -0.331 61.662 62.100 -0.178 0.000 1.007 280 T CB 1.851 70.638 68.868 -0.135 0.000 1.034 280 T HN 0.291 nan 8.240 nan 0.000 0.446 281 G N 1.651 110.355 108.800 -0.160 0.000 2.356 281 G HA2 0.414 4.459 3.960 0.141 0.000 0.300 281 G HA3 0.414 4.459 3.960 0.141 0.000 0.300 281 G C -0.546 174.284 174.900 -0.117 0.000 1.331 281 G CA -0.332 44.708 45.100 -0.100 0.000 0.905 281 G HN 0.898 nan 8.290 nan 0.000 0.587 282 T N -0.715 113.799 114.554 -0.068 0.000 2.897 282 T HA 0.613 5.047 4.350 0.141 0.000 0.294 282 T C 1.273 175.936 174.700 -0.062 0.000 1.004 282 T CA -0.339 61.723 62.100 -0.064 0.000 1.106 282 T CB 1.380 70.231 68.868 -0.028 0.000 0.949 282 T HN 0.582 nan 8.240 nan 0.000 0.520 283 L N 1.096 122.260 121.223 -0.099 0.000 2.500 283 L HA 0.567 4.992 4.340 0.141 0.000 0.219 283 L C 1.082 177.932 176.870 -0.033 0.000 1.057 283 L CA -0.024 54.757 54.840 -0.098 0.000 0.854 283 L CB 0.034 41.876 42.059 -0.362 0.000 1.078 283 L HN 0.943 nan 8.230 nan 0.000 0.480 284 A N -0.219 122.573 122.820 -0.047 0.000 2.582 284 A HA 0.631 5.036 4.320 0.141 0.000 0.297 284 A C -1.502 176.093 177.584 0.017 0.000 1.059 284 A CA -0.387 51.663 52.037 0.023 0.000 0.705 284 A CB 1.431 20.460 19.000 0.048 0.000 1.279 284 A HN -0.203 nan 8.150 nan 0.000 0.404 285 V N 1.448 121.383 119.914 0.035 0.000 2.540 285 V HA 0.702 4.906 4.120 0.141 0.000 0.302 285 V C -0.366 175.729 176.094 0.002 0.000 1.035 285 V CA -0.620 61.689 62.300 0.014 0.000 0.873 285 V CB 1.504 33.333 31.823 0.011 0.000 0.992 285 V HN 0.815 nan 8.190 nan 0.000 0.428 286 V N 2.615 122.479 119.914 -0.083 0.000 2.769 286 V HA 0.841 5.046 4.120 0.141 0.000 0.312 286 V C 0.567 176.375 176.094 -0.475 0.000 1.061 286 V CA -0.394 61.739 62.300 -0.278 0.000 0.931 286 V CB 2.272 33.861 31.823 -0.390 0.000 1.010 286 V HN 0.983 nan 8.190 nan 0.000 0.433 287 G N 1.671 110.073 108.800 -0.663 0.000 2.389 287 G HA2 0.678 4.723 3.960 0.141 0.000 0.328 287 G HA3 0.678 4.723 3.960 0.141 0.000 0.328 287 G C -1.497 172.862 174.900 -0.902 0.000 1.133 287 G CA -0.223 44.540 45.100 -0.562 0.000 0.891 287 G HN 0.357 nan 8.290 nan 0.000 0.485 288 F N 0.735 120.528 119.950 -0.261 0.000 2.496 288 F HA 0.402 5.018 4.527 0.147 0.000 0.341 288 F C 0.478 176.160 175.800 -0.197 0.000 1.134 288 F CA -0.951 56.881 58.000 -0.281 0.000 0.968 288 F CB 2.384 41.217 39.000 -0.279 0.000 1.205 288 F HN 0.289 nan 8.300 nan 0.000 0.436 289 K N 3.003 123.389 120.400 -0.023 0.000 2.276 289 K HA 0.496 4.901 4.320 0.141 0.000 0.283 289 K C -0.766 175.834 176.600 0.001 0.000 1.044 289 K CA -0.398 55.874 56.287 -0.025 0.000 0.944 289 K CB 0.981 33.455 32.500 -0.043 0.000 1.012 289 K HN 0.444 nan 8.250 nan 0.000 0.472 290 V N 7.511 127.417 119.914 -0.014 0.000 2.415 290 V HA 0.005 4.210 4.120 0.141 0.000 0.267 290 V C 1.276 177.364 176.094 -0.010 0.000 1.042 290 V CA 0.051 62.340 62.300 -0.019 0.000 1.000 290 V CB 0.546 32.348 31.823 -0.035 0.000 1.015 290 V HN 0.835 nan 8.190 nan 0.000 0.478 291 L N 3.486 124.709 121.223 -0.000 0.000 2.162 291 L HA 0.151 4.576 4.340 0.141 0.000 0.205 291 L C 0.819 177.687 176.870 -0.003 0.000 1.086 291 L CA 0.950 55.793 54.840 0.004 0.000 0.778 291 L CB -0.067 42.002 42.059 0.018 0.000 0.928 291 L HN 0.626 nan 8.230 nan 0.000 0.446 292 Q N -0.192 119.602 119.800 -0.010 0.000 2.315 292 Q HA 0.257 4.681 4.340 0.141 0.000 0.273 292 Q C -0.956 175.030 176.000 -0.023 0.000 1.053 292 Q CA -0.499 55.295 55.803 -0.014 0.000 0.817 292 Q CB 2.789 31.520 28.738 -0.012 0.000 1.326 292 Q HN -0.070 nan 8.270 nan 0.000 0.423 293 K N 3.566 123.952 120.400 -0.023 0.000 2.142 293 K HA 0.146 4.550 4.320 0.141 0.000 0.250 293 K C -0.920 175.662 176.600 -0.029 0.000 1.148 293 K CA 0.097 56.366 56.287 -0.030 0.000 1.040 293 K CB 0.004 32.489 32.500 -0.026 0.000 1.569 293 K HN 0.489 nan 8.250 nan 0.000 0.361 294 K N 0.381 120.760 120.400 -0.035 0.000 2.509 294 K HA 0.538 4.943 4.320 0.141 0.000 0.266 294 K C -1.171 175.404 176.600 -0.042 0.000 0.987 294 K CA -1.163 55.104 56.287 -0.033 0.000 0.868 294 K CB 1.249 33.733 32.500 -0.027 0.000 1.421 294 K HN 0.140 nan 8.250 nan 0.000 0.444 295 A N 0.941 123.738 122.820 -0.037 0.000 2.520 295 A HA 0.400 4.805 4.320 0.141 0.000 0.245 295 A C -0.032 177.524 177.584 -0.047 0.000 1.072 295 A CA 0.602 52.614 52.037 -0.041 0.000 0.761 295 A CB 0.131 19.113 19.000 -0.030 0.000 1.004 295 A HN 0.730 nan 8.150 nan 0.000 0.499 296 T N 0.038 114.555 114.554 -0.061 0.000 2.648 296 T HA 0.712 5.147 4.350 0.141 0.000 0.304 296 T C -0.470 174.186 174.700 -0.073 0.000 1.312 296 T CA 0.373 62.433 62.100 -0.066 0.000 1.023 296 T CB 1.521 70.341 68.868 -0.080 0.000 1.612 296 T HN 1.271 nan 8.240 nan 0.000 0.487 297 T N -0.194 114.314 114.554 -0.078 0.000 2.711 297 T HA 0.673 5.108 4.350 0.141 0.000 0.302 297 T C -1.835 172.802 174.700 -0.105 0.000 1.373 297 T CA 0.062 62.125 62.100 -0.060 0.000 1.000 297 T CB 1.087 69.956 68.868 0.002 0.000 1.483 297 T HN 1.288 nan 8.240 nan 0.000 0.499 298 V N 0.911 120.779 119.914 -0.076 0.000 2.623 298 V HA 0.951 5.156 4.120 0.141 0.000 0.304 298 V C -0.505 175.522 176.094 -0.110 0.000 1.054 298 V CA -0.726 61.488 62.300 -0.145 0.000 0.882 298 V CB 0.862 32.478 31.823 -0.344 0.000 1.002 298 V HN 1.009 nan 8.190 nan 0.000 0.424 299 V N 1.280 121.129 119.914 -0.109 0.000 2.914 299 V HA 0.764 4.969 4.120 0.141 0.000 0.314 299 V C -0.523 175.491 176.094 -0.134 0.000 1.084 299 V CA -0.873 61.369 62.300 -0.097 0.000 0.963 299 V CB 1.886 33.718 31.823 0.015 0.000 1.025 299 V HN 0.734 nan 8.190 nan 0.000 0.432 300 F N 1.939 121.933 119.950 0.072 0.000 2.495 300 F HA 0.622 5.175 4.527 0.043 0.000 0.365 300 F C 0.618 176.459 175.800 0.069 0.000 1.090 300 F CA 0.363 58.412 58.000 0.083 0.000 1.235 300 F CB 0.619 39.669 39.000 0.083 0.000 1.119 300 F HN 0.857 nan 8.300 nan 0.000 0.562 301 E N 2.198 122.542 120.200 0.240 0.000 2.331 301 E HA 0.213 4.647 4.350 0.141 0.000 0.275 301 E C -1.479 175.196 176.600 0.124 0.000 0.895 301 E CA -0.958 55.527 56.400 0.141 0.000 0.753 301 E CB 1.294 31.044 29.700 0.083 0.000 1.216 301 E HN 0.418 nan 8.360 nan 0.000 0.434 302 D N 1.494 121.944 120.400 0.085 0.000 2.449 302 D HA 0.068 4.793 4.640 0.141 0.000 0.236 302 D C -0.713 175.620 176.300 0.055 0.000 1.149 302 D CA 0.605 54.645 54.000 0.065 0.000 0.878 302 D CB 1.486 42.309 40.800 0.039 0.000 1.198 302 D HN 0.236 nan 8.370 nan 0.000 0.446 303 S N 0.615 116.351 115.700 0.060 0.000 2.513 303 S HA 0.155 4.710 4.470 0.141 0.000 0.299 303 S C 0.772 175.396 174.600 0.039 0.000 1.087 303 S CA -0.717 57.515 58.200 0.052 0.000 1.012 303 S CB 1.266 64.511 63.200 0.075 0.000 1.044 303 S HN 0.300 nan 8.310 nan 0.000 0.485 304 E N 1.433 121.649 120.200 0.028 0.000 2.333 304 E HA -0.103 4.332 4.350 0.141 0.000 0.198 304 E C 1.539 178.157 176.600 0.030 0.000 1.007 304 E CA 1.463 57.876 56.400 0.022 0.000 0.845 304 E CB -0.124 29.585 29.700 0.014 0.000 0.766 304 E HN 0.855 nan 8.360 nan 0.000 0.507 305 T N -1.776 112.802 114.554 0.039 0.000 3.088 305 T HA 0.032 4.466 4.350 0.141 0.000 0.259 305 T C 1.063 175.794 174.700 0.052 0.000 1.122 305 T CA 0.273 62.400 62.100 0.044 0.000 1.095 305 T CB 0.013 68.910 68.868 0.049 0.000 0.930 305 T HN -0.042 nan 8.240 nan 0.000 0.508 306 M N 2.136 121.768 119.600 0.054 0.000 2.634 306 M HA 0.322 4.887 4.480 0.141 0.000 0.211 306 M C -2.043 174.283 176.300 0.043 0.000 1.019 306 M CA -1.977 53.357 55.300 0.057 0.000 0.834 306 M CB 1.955 34.598 32.600 0.072 0.000 1.376 306 M HN -0.071 nan 8.290 nan 0.000 0.465 307 P HA -0.064 nan 4.420 nan 0.000 0.225 307 P C 0.053 177.366 177.300 0.021 0.000 1.148 307 P CA 1.352 64.468 63.100 0.026 0.000 0.779 307 P CB 0.054 31.769 31.700 0.024 0.000 0.780 308 N N -0.680 118.034 118.700 0.024 0.000 2.203 308 N HA 0.166 4.991 4.740 0.141 0.000 0.207 308 N C 0.979 176.492 175.510 0.005 0.000 1.130 308 N CA -0.198 52.860 53.050 0.012 0.000 0.861 308 N CB 0.165 38.663 38.487 0.018 0.000 1.005 308 N HN 0.066 nan 8.380 nan 0.000 0.507 309 G N 0.496 109.307 108.800 0.018 0.000 2.544 309 G HA2 0.361 4.406 3.960 0.141 0.000 0.242 309 G HA3 0.361 4.406 3.960 0.141 0.000 0.242 309 G C -0.345 174.561 174.900 0.009 0.000 1.247 309 G CA -0.319 44.795 45.100 0.024 0.000 0.840 309 G HN 0.196 nan 8.290 nan 0.000 0.578 310 I N 1.461 122.035 120.570 0.006 0.000 2.371 310 I HA 0.148 4.403 4.170 0.141 0.000 0.282 310 I C 0.535 176.645 176.117 -0.012 0.000 1.031 310 I CA -0.323 60.952 61.300 -0.043 0.000 1.180 310 I CB 1.053 38.968 38.000 -0.143 0.000 1.336 310 I HN 0.608 nan 8.210 nan 0.000 0.467 311 T N 4.549 119.109 114.554 0.010 0.000 3.639 311 T HA -0.220 4.214 4.350 0.141 0.000 0.386 311 T C 1.148 175.913 174.700 0.109 0.000 0.764 311 T CA 0.970 63.105 62.100 0.059 0.000 1.954 311 T CB -1.213 67.690 68.868 0.058 0.000 1.755 311 T HN 1.245 nan 8.240 nan 0.000 0.715 312 G N -0.073 108.790 108.800 0.106 0.000 2.148 312 G HA2 -0.165 3.880 3.960 0.141 0.000 0.254 312 G HA3 -0.165 3.880 3.960 0.141 0.000 0.254 312 G C 0.205 175.197 174.900 0.153 0.000 0.981 312 G CA 0.550 45.745 45.100 0.158 0.000 0.670 312 G HN 1.886 nan 8.290 nan 0.000 0.528 313 T N -2.346 112.257 114.554 0.081 0.000 2.876 313 T HA 0.731 5.165 4.350 0.141 0.000 0.289 313 T C -0.600 174.143 174.700 0.071 0.000 1.014 313 T CA 0.120 62.255 62.100 0.057 0.000 0.986 313 T CB 2.833 71.672 68.868 -0.048 0.000 1.021 313 T HN 0.458 nan 8.240 nan 0.000 0.458 314 T N 3.684 118.260 114.554 0.035 0.000 2.879 314 T HA 0.587 5.022 4.350 0.141 0.000 0.290 314 T C -0.765 173.829 174.700 -0.176 0.000 0.993 314 T CA -0.653 61.383 62.100 -0.106 0.000 0.975 314 T CB 0.729 69.492 68.868 -0.174 0.000 0.981 314 T HN 0.625 nan 8.240 nan 0.000 0.439 315 L N 3.283 124.341 121.223 -0.274 0.000 2.362 315 L HA 0.710 5.135 4.340 0.141 0.000 0.271 315 L C -1.112 175.543 176.870 -0.358 0.000 1.002 315 L CA -0.989 53.744 54.840 -0.178 0.000 0.818 315 L CB 1.582 43.519 42.059 -0.202 0.000 1.298 315 L HN 0.516 nan 8.230 nan 0.000 0.420 316 F N 1.019 120.976 119.950 0.012 0.000 2.492 316 F HA 0.419 5.035 4.527 0.148 0.000 0.327 316 F C 0.481 176.256 175.800 -0.042 0.000 1.079 316 F CA -0.772 57.217 58.000 -0.019 0.000 0.967 316 F CB 1.559 40.524 39.000 -0.059 0.000 1.169 316 F HN 0.543 nan 8.300 nan 0.000 0.472 317 N N 0.525 119.360 118.700 0.225 0.000 2.538 317 N HA 0.099 4.923 4.740 0.141 0.000 0.292 317 N C 0.118 175.761 175.510 0.222 0.000 1.262 317 N CA -0.796 52.336 53.050 0.137 0.000 0.976 317 N CB 0.117 38.667 38.487 0.105 0.000 1.161 317 N HN 0.704 nan 8.380 nan 0.000 0.598 318 W N -1.642 119.641 121.300 -0.028 0.000 3.292 318 W HA 0.287 5.033 4.660 0.144 0.000 0.263 318 W C -0.393 175.910 176.519 -0.361 0.000 1.318 318 W CA -0.752 56.491 57.345 -0.169 0.000 1.663 318 W CB -1.710 27.527 29.460 -0.373 0.000 1.114 318 W HN 0.456 nan 8.180 nan 0.000 0.706 319 Y N 1.044 121.543 120.300 0.331 0.000 2.485 319 Y HA 0.409 5.043 4.550 0.140 0.000 0.260 319 Y C 2.118 178.080 175.900 0.104 0.000 1.173 319 Y CA -0.150 58.041 58.100 0.153 0.000 1.252 319 Y CB 0.061 38.604 38.460 0.138 0.000 1.123 319 Y HN 0.149 nan 8.280 nan 0.000 0.524 320 G N 0.792 109.717 108.800 0.208 0.000 2.176 320 G HA2 -0.295 3.750 3.960 0.141 0.000 0.252 320 G HA3 -0.295 3.750 3.960 0.141 0.000 0.252 320 G C -0.451 174.600 174.900 0.252 0.000 1.024 320 G CA -0.132 45.038 45.100 0.115 0.000 0.755 320 G HN 0.282 nan 8.290 nan 0.000 0.507 321 N N 0.066 118.960 118.700 0.324 0.000 2.455 321 N HA 0.406 5.231 4.740 0.141 0.000 0.280 321 N C 0.456 176.162 175.510 0.326 0.000 1.055 321 N CA -0.530 52.692 53.050 0.288 0.000 0.961 321 N CB 1.036 39.649 38.487 0.210 0.000 1.121 321 N HN 0.437 nan 8.380 nan 0.000 0.476 322 R N 1.719 122.360 120.500 0.236 0.000 2.489 322 R HA 0.193 4.617 4.340 0.141 0.000 0.287 322 R C -0.125 176.178 176.300 0.004 0.000 1.053 322 R CA -0.139 55.945 56.100 -0.027 0.000 1.036 322 R CB 0.252 30.533 30.300 -0.031 0.000 0.966 322 R HN 0.547 nan 8.270 nan 0.000 0.432 323 I N 5.289 125.843 120.570 -0.027 0.000 2.308 323 I HA 0.000 4.255 4.170 0.141 0.000 0.293 323 I C 1.004 177.183 176.117 0.103 0.000 1.078 323 I CA 0.304 61.642 61.300 0.062 0.000 1.292 323 I CB 1.278 39.322 38.000 0.073 0.000 1.423 323 I HN 0.644 nan 8.210 nan 0.000 0.493 324 Q N 3.731 123.555 119.800 0.040 0.000 2.408 324 Q HA 0.095 4.520 4.340 0.141 0.000 0.205 324 Q C 0.292 176.244 176.000 -0.080 0.000 0.919 324 Q CA 0.121 55.915 55.803 -0.014 0.000 0.932 324 Q CB 0.546 29.273 28.738 -0.018 0.000 1.058 324 Q HN 0.838 nan 8.270 nan 0.000 0.517 325 S N -3.199 112.459 115.700 -0.071 0.000 2.636 325 S HA 0.595 5.150 4.470 0.141 0.000 0.268 325 S C 0.353 174.884 174.600 -0.114 0.000 1.159 325 S CA -0.228 57.875 58.200 -0.162 0.000 0.815 325 S CB 1.296 64.420 63.200 -0.127 0.000 1.130 325 S HN 0.281 nan 8.310 nan 0.000 0.471 326 G N -0.125 108.550 108.800 -0.209 0.000 2.157 326 G HA2 -0.127 3.917 3.960 0.141 0.000 0.248 326 G HA3 -0.127 3.917 3.960 0.141 0.000 0.248 326 G C -0.313 174.536 174.900 -0.085 0.000 0.979 326 G CA 0.824 45.840 45.100 -0.139 0.000 0.650 326 G HN 2.054 nan 8.290 nan 0.000 0.529 327 Y N -1.658 118.467 120.300 -0.292 0.000 2.581 327 Y HA 0.822 5.452 4.550 0.133 0.000 0.345 327 Y C -0.650 175.005 175.900 -0.408 0.000 1.036 327 Y CA -2.870 55.086 58.100 -0.240 0.000 1.042 327 Y CB 0.998 39.389 38.460 -0.114 0.000 1.289 327 Y HN -0.005 nan 8.280 nan 0.000 0.471 328 F N 1.218 121.234 119.950 0.110 0.000 2.458 328 F HA 0.637 5.237 4.527 0.121 0.000 0.330 328 F C -0.414 175.453 175.800 0.112 0.000 1.082 328 F CA -1.269 56.731 58.000 0.000 0.000 0.995 328 F CB 1.986 40.989 39.000 0.005 0.000 1.170 328 F HN 0.323 nan 8.300 nan 0.000 0.478 329 V N 4.792 124.812 119.914 0.178 0.000 2.364 329 V HA 0.286 4.491 4.120 0.141 0.000 0.272 329 V C -0.191 175.975 176.094 0.121 0.000 1.036 329 V CA -0.521 61.840 62.300 0.101 0.000 0.880 329 V CB 0.879 32.703 31.823 0.001 0.000 0.991 329 V HN 0.374 nan 8.190 nan 0.000 0.460 330 I N 5.127 125.765 120.570 0.113 0.000 2.330 330 I HA 0.343 4.598 4.170 0.141 0.000 0.286 330 I C 0.365 176.563 176.117 0.136 0.000 1.025 330 I CA -0.721 60.609 61.300 0.049 0.000 1.197 330 I CB 1.263 39.199 38.000 -0.106 0.000 1.358 330 I HN 0.587 nan 8.210 nan 0.000 0.467 331 Q N 7.369 127.243 119.800 0.123 0.000 2.392 331 Q HA 0.262 4.687 4.340 0.141 0.000 0.262 331 Q C -1.971 174.039 176.000 0.017 0.000 1.003 331 Q CA -1.150 54.731 55.803 0.129 0.000 0.888 331 Q CB 0.531 29.325 28.738 0.093 0.000 1.260 331 Q HN 0.400 nan 8.270 nan 0.000 0.435 332 P HA 0.131 nan 4.420 nan 0.000 0.277 332 P C 0.001 177.263 177.300 -0.064 0.000 1.271 332 P CA -0.267 62.719 63.100 -0.190 0.000 0.795 332 P CB 0.530 31.950 31.700 -0.467 0.000 1.101 333 G N -0.291 108.487 108.800 -0.037 0.000 2.553 333 G HA2 0.194 4.239 3.960 0.141 0.000 0.278 333 G HA3 0.194 4.239 3.960 0.141 0.000 0.278 333 G C -0.342 174.678 174.900 0.200 0.000 1.349 333 G CA -0.190 44.964 45.100 0.090 0.000 1.037 333 G HN 0.547 nan 8.290 nan 0.000 0.508 334 E N -1.425 118.845 120.200 0.117 0.000 2.373 334 E HA 0.357 4.792 4.350 0.141 0.000 0.263 334 E C -0.279 176.341 176.600 0.034 0.000 1.073 334 E CA -0.157 56.280 56.400 0.061 0.000 0.894 334 E CB 0.708 30.421 29.700 0.022 0.000 1.008 334 E HN 0.232 nan 8.360 nan 0.000 0.420 335 I N 3.876 124.402 120.570 -0.074 0.000 2.404 335 I HA 0.211 4.466 4.170 0.141 0.000 0.293 335 I C -0.208 175.843 176.117 -0.110 0.000 0.992 335 I CA -0.650 60.542 61.300 -0.180 0.000 1.149 335 I CB 1.159 38.960 38.000 -0.332 0.000 1.315 335 I HN 0.578 nan 8.210 nan 0.000 0.446 336 N N 2.927 121.572 118.700 -0.091 0.000 2.740 336 N HA -0.153 4.672 4.740 0.141 0.000 0.248 336 N C -0.329 175.156 175.510 -0.042 0.000 1.062 336 N CA 0.516 53.529 53.050 -0.062 0.000 0.704 336 N CB -0.933 37.514 38.487 -0.068 0.000 0.968 336 N HN 0.560 nan 8.380 nan 0.000 0.547 337 S N -0.199 115.483 115.700 -0.030 0.000 2.563 337 S HA 0.397 4.951 4.470 0.141 0.000 0.284 337 S C 1.036 175.626 174.600 -0.017 0.000 1.331 337 S CA 0.196 58.385 58.200 -0.019 0.000 1.047 337 S CB 1.318 64.513 63.200 -0.009 0.000 0.859 337 S HN 0.531 nan 8.310 nan 0.000 0.514 338 A N 0.000 122.812 122.820 -0.014 0.000 2.254 338 A HA 0.000 4.405 4.320 0.141 0.000 0.244 338 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 338 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 338 A HN 0.000 nan 8.150 nan 0.000 0.486