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 1mqd_1_D DATA FIRST_RESID 1 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.614 176.600 0.023 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.515 32.500 0.025 0.000 1.064 2 T N 2.548 117.118 114.554 0.026 0.000 2.834 2 T HA 0.164 4.514 4.350 -0.000 0.000 0.298 2 T C 0.114 174.827 174.700 0.022 0.000 0.966 2 T CA 0.088 62.218 62.100 0.050 0.000 1.141 2 T CB 1.145 70.034 68.868 0.035 0.000 0.905 2 T HN -0.144 nan 8.240 nan 0.000 0.535 3 V N 5.329 125.260 119.914 0.028 0.000 2.508 3 V HA 0.115 4.235 4.120 -0.000 0.000 0.281 3 V C 0.475 176.571 176.094 0.003 0.000 1.041 3 V CA -0.490 61.759 62.300 -0.086 0.000 1.016 3 V CB 1.104 32.691 31.823 -0.393 0.000 0.984 3 V HN 0.640 nan 8.190 nan 0.000 0.478 4 V N 6.727 126.621 119.914 -0.034 0.000 2.408 4 V HA 0.219 4.339 4.120 -0.000 0.000 0.267 4 V C 0.146 176.228 176.094 -0.019 0.000 1.047 4 V CA -0.267 62.031 62.300 -0.004 0.000 0.937 4 V CB 1.331 33.143 31.823 -0.017 0.000 0.999 4 V HN 0.610 nan 8.190 nan 0.000 0.472 5 V N 4.445 124.376 119.914 0.028 0.000 2.394 5 V HA 0.367 4.487 4.120 -0.000 0.000 0.282 5 V C 0.453 176.530 176.094 -0.028 0.000 1.031 5 V CA -0.206 62.094 62.300 0.001 0.000 0.881 5 V CB 1.753 33.611 31.823 0.058 0.000 0.982 5 V HN 0.898 nan 8.190 nan 0.000 0.451 6 T N 3.736 118.255 114.554 -0.059 0.000 2.829 6 T HA 0.629 4.979 4.350 -0.000 0.000 0.282 6 T C -0.263 174.375 174.700 -0.102 0.000 0.990 6 T CA 0.036 62.090 62.100 -0.077 0.000 1.028 6 T CB 1.332 70.157 68.868 -0.072 0.000 0.951 6 T HN 0.937 nan 8.240 nan 0.000 0.460 7 T N 3.462 117.934 114.554 -0.138 0.000 2.671 7 T HA 0.680 5.030 4.350 -0.000 0.000 0.300 7 T C -1.734 172.839 174.700 -0.212 0.000 1.238 7 T CA -0.672 61.326 62.100 -0.170 0.000 1.020 7 T CB 1.167 69.933 68.868 -0.169 0.000 1.503 7 T HN 0.681 nan 8.240 nan 0.000 0.497 8 I N 1.427 121.854 120.570 -0.239 0.000 2.647 8 I HA 0.527 4.697 4.170 -0.000 0.000 0.295 8 I C -1.092 174.909 176.117 -0.193 0.000 1.078 8 I CA -1.307 59.839 61.300 -0.257 0.000 1.048 8 I CB 1.753 39.496 38.000 -0.428 0.000 1.239 8 I HN 0.584 nan 8.210 nan 0.000 0.421 9 L N 6.180 127.313 121.223 -0.150 0.000 2.448 9 L HA 0.260 4.600 4.340 -0.000 0.000 0.278 9 L C -0.613 176.227 176.870 -0.050 0.000 1.201 9 L CA 0.308 55.093 54.840 -0.092 0.000 1.036 9 L CB -0.345 41.679 42.059 -0.058 0.000 1.325 9 L HN 0.465 nan 8.230 nan 0.000 0.441 10 E N 1.711 121.895 120.200 -0.028 0.000 2.265 10 E HA 0.297 4.647 4.350 -0.000 0.000 0.262 10 E C -0.920 175.697 176.600 0.029 0.000 0.889 10 E CA -0.391 56.037 56.400 0.047 0.000 0.789 10 E CB 1.441 31.200 29.700 0.098 0.000 1.221 10 E HN 0.288 nan 8.360 nan 0.000 0.414 11 S N 5.761 121.430 115.700 -0.052 0.000 2.564 11 S HA 0.254 4.724 4.470 -0.000 0.000 0.278 11 S C -1.863 172.303 174.600 -0.723 0.000 1.333 11 S CA -0.829 57.192 58.200 -0.297 0.000 1.048 11 S CB 0.930 64.050 63.200 -0.134 0.000 0.900 11 S HN 0.527 nan 8.310 nan 0.000 0.505 12 P HA 0.198 nan 4.420 nan 0.000 0.259 12 P C -0.079 176.705 177.300 -0.859 0.000 1.530 12 P CA -0.067 62.400 63.100 -1.055 0.000 1.022 12 P CB -0.016 30.917 31.700 -1.279 0.000 1.514 13 Y N 0.276 120.323 120.300 -0.421 0.000 2.153 13 Y HA -0.018 4.532 4.550 -0.000 0.000 0.289 13 Y C 1.437 177.168 175.900 -0.282 0.000 1.127 13 Y CA 1.173 59.126 58.100 -0.244 0.000 1.131 13 Y CB -0.229 38.157 38.460 -0.122 0.000 0.995 13 Y HN -0.235 nan 8.280 nan 0.000 0.505 14 V N 1.085 120.939 119.914 -0.100 0.000 2.612 14 V HA 0.372 4.492 4.120 -0.000 0.000 0.301 14 V C -0.630 175.403 176.094 -0.101 0.000 1.059 14 V CA -0.925 61.295 62.300 -0.134 0.000 0.886 14 V CB 1.736 33.465 31.823 -0.156 0.000 1.007 14 V HN 0.082 nan 8.190 nan 0.000 0.426 15 M N 4.416 123.981 119.600 -0.058 0.000 2.593 15 M HA 0.653 5.133 4.480 -0.000 0.000 0.290 15 M C -0.998 175.355 176.300 0.088 0.000 1.244 15 M CA -0.813 54.486 55.300 -0.002 0.000 0.857 15 M CB 2.444 35.026 32.600 -0.030 0.000 1.738 15 M HN 0.335 nan 8.290 nan 0.000 0.461 16 M N 1.932 121.556 119.600 0.040 0.000 2.188 16 M HA 0.308 4.788 4.480 -0.000 0.000 0.354 16 M C -0.201 176.117 176.300 0.030 0.000 1.342 16 M CA 0.167 55.440 55.300 -0.045 0.000 1.117 16 M CB -0.029 32.383 32.600 -0.313 0.000 1.670 16 M HN 0.528 nan 8.290 nan 0.000 0.466 17 K N 1.656 122.099 120.400 0.071 0.000 2.276 17 K HA 0.006 4.326 4.320 -0.000 0.000 0.259 17 K C 1.132 177.855 176.600 0.205 0.000 1.001 17 K CA -0.114 56.249 56.287 0.127 0.000 0.927 17 K CB 1.037 33.596 32.500 0.098 0.000 0.969 17 K HN 0.541 nan 8.250 nan 0.000 0.490 18 K N 1.964 122.452 120.400 0.146 0.000 2.032 18 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 18 K C 0.465 177.108 176.600 0.071 0.000 1.048 18 K CA 1.930 58.293 56.287 0.126 0.000 0.927 18 K CB -0.023 32.523 32.500 0.075 0.000 0.712 18 K HN 0.504 nan 8.250 nan 0.000 0.441 19 N N 0.791 119.506 118.700 0.025 0.000 2.346 19 N HA -0.013 4.727 4.740 -0.000 0.000 0.225 19 N C 0.894 176.340 175.510 -0.107 0.000 1.144 19 N CA -0.220 52.791 53.050 -0.064 0.000 0.837 19 N CB 0.196 38.663 38.487 -0.033 0.000 1.069 19 N HN 0.391 nan 8.380 nan 0.000 0.487 20 H N 0.423 119.469 119.070 -0.040 0.000 2.426 20 H HA -0.116 4.440 4.556 -0.000 0.000 0.298 20 H C 0.784 176.066 175.328 -0.075 0.000 1.107 20 H CA 1.154 57.153 56.048 -0.082 0.000 1.298 20 H CB -0.027 29.671 29.762 -0.106 0.000 1.377 20 H HN 0.405 nan 8.280 nan 0.000 0.519 21 E N 0.532 120.339 120.200 -0.655 0.000 2.401 21 E HA -0.060 4.290 4.350 -0.000 0.000 0.199 21 E C 1.491 177.995 176.600 -0.161 0.000 1.023 21 E CA 0.819 57.010 56.400 -0.348 0.000 0.859 21 E CB 0.035 29.510 29.700 -0.375 0.000 0.780 21 E HN 0.644 nan 8.360 nan 0.000 0.523 22 M N 0.212 119.729 119.600 -0.139 0.000 2.346 22 M HA 0.223 4.703 4.480 -0.000 0.000 0.280 22 M C 0.152 176.417 176.300 -0.058 0.000 1.075 22 M CA 0.066 55.317 55.300 -0.081 0.000 0.989 22 M CB 0.679 33.236 32.600 -0.071 0.000 1.447 22 M HN -0.075 nan 8.290 nan 0.000 0.511 23 L N -0.200 120.988 121.223 -0.059 0.000 2.304 23 L HA 0.587 4.927 4.340 -0.000 0.000 0.268 23 L C -0.273 176.565 176.870 -0.054 0.000 1.010 23 L CA -0.742 54.069 54.840 -0.048 0.000 0.813 23 L CB 1.874 43.906 42.059 -0.044 0.000 1.315 23 L HN 0.028 nan 8.230 nan 0.000 0.445 24 E N -0.851 119.316 120.200 -0.054 0.000 2.393 24 E HA 0.548 4.898 4.350 -0.000 0.000 0.273 24 E C -0.231 176.335 176.600 -0.056 0.000 0.918 24 E CA -0.166 56.202 56.400 -0.053 0.000 0.773 24 E CB 2.270 31.950 29.700 -0.033 0.000 1.275 24 E HN 0.767 nan 8.360 nan 0.000 0.451 25 G N 1.956 110.731 108.800 -0.042 0.000 2.582 25 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.288 25 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.288 25 G C 0.565 175.468 174.900 0.006 0.000 1.247 25 G CA 0.493 45.586 45.100 -0.011 0.000 0.972 25 G HN 0.615 nan 8.290 nan 0.000 0.557 26 N N 1.440 120.162 118.700 0.037 0.000 2.364 26 N HA -0.040 4.700 4.740 -0.000 0.000 0.183 26 N C 1.879 177.439 175.510 0.083 0.000 1.022 26 N CA 1.463 54.588 53.050 0.124 0.000 0.883 26 N CB -0.214 38.286 38.487 0.022 0.000 0.965 26 N HN 0.602 nan 8.380 nan 0.000 0.438 27 E N 0.613 120.810 120.200 -0.006 0.000 2.472 27 E HA -0.062 4.288 4.350 -0.000 0.000 0.200 27 E C 1.514 178.067 176.600 -0.077 0.000 1.046 27 E CA 0.250 56.641 56.400 -0.015 0.000 0.871 27 E CB -0.039 29.649 29.700 -0.019 0.000 0.806 27 E HN 0.447 nan 8.360 nan 0.000 0.533 28 R N -0.361 119.992 120.500 -0.244 0.000 2.189 28 R HA -0.019 4.321 4.340 -0.000 0.000 0.218 28 R C 0.255 176.278 176.300 -0.463 0.000 1.074 28 R CA 0.629 56.476 56.100 -0.422 0.000 0.991 28 R CB 0.121 29.968 30.300 -0.755 0.000 0.883 28 R HN 0.109 nan 8.270 nan 0.000 0.457 29 Y N 0.395 120.714 120.300 0.032 0.000 2.567 29 Y HA 0.332 4.882 4.550 -0.000 0.000 0.333 29 Y C 0.134 176.044 175.900 0.018 0.000 1.106 29 Y CA -1.452 56.653 58.100 0.007 0.000 1.157 29 Y CB 1.178 39.632 38.460 -0.010 0.000 1.277 29 Y HN -0.012 nan 8.280 nan 0.000 0.490 30 E N -0.186 120.105 120.200 0.152 0.000 2.412 30 E HA 0.781 5.131 4.350 -0.000 0.000 0.279 30 E C -0.795 175.646 176.600 -0.264 0.000 0.984 30 E CA -1.125 55.310 56.400 0.058 0.000 0.788 30 E CB 2.447 32.263 29.700 0.192 0.000 1.277 30 E HN 0.951 nan 8.360 nan 0.000 0.455 31 G N 0.211 108.581 108.800 -0.717 0.000 2.369 31 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.307 31 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.307 31 G C -0.585 173.532 174.900 -1.306 0.000 1.327 31 G CA -0.315 43.834 45.100 -1.584 0.000 0.963 31 G HN 0.621 nan 8.290 nan 0.000 0.590 32 Y N -0.069 119.341 120.300 -1.483 0.000 2.114 32 Y HA -0.155 4.395 4.550 0.000 0.000 0.282 32 Y C 2.955 178.758 175.900 -0.162 0.000 1.165 32 Y CA 3.128 60.888 58.100 -0.566 0.000 1.148 32 Y CB -0.419 37.934 38.460 -0.179 0.000 0.972 32 Y HN 0.547 nan 8.280 nan 0.000 0.504 33 C N -1.071 118.324 119.300 0.159 0.000 2.468 33 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 33 C C 2.750 177.707 174.990 -0.055 0.000 1.400 33 C CA 0.713 59.786 59.018 0.091 0.000 1.770 33 C CB -1.132 26.692 27.740 0.140 0.000 1.905 33 C HN 0.496 nan 8.230 nan 0.000 0.519 34 V N 1.100 120.967 119.914 -0.078 0.000 2.379 34 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 34 V C 2.090 178.191 176.094 0.012 0.000 1.044 34 V CA 2.074 64.370 62.300 -0.007 0.000 1.036 34 V CB -0.569 31.266 31.823 0.019 0.000 0.664 34 V HN 0.441 nan 8.190 nan 0.000 0.453 35 D N -0.032 120.361 120.400 -0.011 0.000 2.117 35 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 35 D C 1.948 178.200 176.300 -0.079 0.000 0.982 35 D CA 0.995 55.008 54.000 0.022 0.000 0.828 35 D CB -0.285 40.583 40.800 0.115 0.000 0.967 35 D HN 0.315 nan 8.370 nan 0.000 0.464 36 L N 1.021 122.130 121.223 -0.191 0.000 2.046 36 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 36 L C 2.093 178.842 176.870 -0.201 0.000 1.077 36 L CA 1.662 56.356 54.840 -0.243 0.000 0.747 36 L CB -0.829 41.019 42.059 -0.353 0.000 0.896 36 L HN -0.029 nan 8.230 nan 0.000 0.432 37 A N -0.467 122.236 122.820 -0.195 0.000 1.908 37 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 37 A C 2.465 179.808 177.584 -0.402 0.000 1.181 37 A CA 1.952 53.804 52.037 -0.309 0.000 0.627 37 A CB -1.189 17.639 19.000 -0.288 0.000 0.818 37 A HN 0.580 nan 8.150 nan 0.000 0.445 38 A N -0.519 122.210 122.820 -0.153 0.000 1.902 38 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 38 A C 1.980 179.508 177.584 -0.093 0.000 1.181 38 A CA 1.671 53.696 52.037 -0.020 0.000 0.623 38 A CB -0.442 18.616 19.000 0.097 0.000 0.818 38 A HN 0.485 nan 8.150 nan 0.000 0.443 39 E N -0.053 120.101 120.200 -0.076 0.000 2.051 39 E HA -0.153 4.196 4.350 -0.000 0.000 0.192 39 E C 2.030 178.628 176.600 -0.003 0.000 0.991 39 E CA 1.207 57.601 56.400 -0.010 0.000 0.799 39 E CB -0.387 29.316 29.700 0.004 0.000 0.748 39 E HN 0.731 nan 8.360 nan 0.000 0.449 40 I N 1.009 121.510 120.570 -0.117 0.000 2.252 40 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 40 I C 2.519 178.421 176.117 -0.359 0.000 1.102 40 I CA 0.974 62.196 61.300 -0.131 0.000 1.385 40 I CB -0.343 37.597 38.000 -0.100 0.000 1.064 40 I HN -0.007 nan 8.210 nan 0.000 0.414 41 A N 0.700 123.133 122.820 -0.645 0.000 1.933 41 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 41 A C 2.396 179.576 177.584 -0.673 0.000 1.175 41 A CA 1.856 53.142 52.037 -1.252 0.000 0.628 41 A CB -0.497 18.004 19.000 -0.831 0.000 0.814 41 A HN 0.359 nan 8.150 nan 0.000 0.444 42 K N -1.315 118.879 120.400 -0.343 0.000 2.057 42 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 42 K C 1.897 178.327 176.600 -0.284 0.000 1.050 42 K CA 1.413 57.544 56.287 -0.260 0.000 0.935 42 K CB -0.294 32.071 32.500 -0.226 0.000 0.715 42 K HN 0.635 nan 8.250 nan 0.000 0.439 43 H N -0.862 118.104 119.070 -0.174 0.000 2.462 43 H HA -0.021 4.535 4.556 0.000 0.000 0.292 43 H C 1.820 177.090 175.328 -0.096 0.000 1.049 43 H CA 1.185 57.168 56.048 -0.109 0.000 1.334 43 H CB 0.223 29.936 29.762 -0.081 0.000 1.404 43 H HN 0.321 nan 8.280 nan 0.000 0.544 44 C N -0.523 118.739 119.300 -0.063 0.000 2.780 44 C HA 0.287 4.747 4.460 -0.000 0.000 0.267 44 C C 1.562 176.561 174.990 0.016 0.000 1.266 44 C CA 0.535 59.561 59.018 0.014 0.000 1.709 44 C CB -0.235 27.594 27.740 0.148 0.000 1.975 44 C HN 0.770 nan 8.230 nan 0.000 0.582 45 G N 1.830 110.559 108.800 -0.118 0.000 2.248 45 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.263 45 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.263 45 G C -0.371 174.575 174.900 0.076 0.000 1.082 45 G CA 0.438 45.515 45.100 -0.037 0.000 0.863 45 G HN 0.763 nan 8.290 nan 0.000 0.495 46 F N -1.699 118.282 119.950 0.052 0.000 2.599 46 F HA 0.877 5.404 4.527 -0.000 0.000 0.311 46 F C -0.217 175.669 175.800 0.144 0.000 1.076 46 F CA -2.468 55.576 58.000 0.073 0.000 0.937 46 F CB 1.222 40.257 39.000 0.058 0.000 1.282 46 F HN 0.029 nan 8.300 nan 0.000 0.460 47 K N 1.617 122.286 120.400 0.448 0.000 2.098 47 K HA 0.544 4.864 4.320 -0.000 0.000 0.258 47 K C -1.571 175.330 176.600 0.501 0.000 0.973 47 K CA -0.750 55.740 56.287 0.338 0.000 0.898 47 K CB 1.680 34.261 32.500 0.134 0.000 1.057 47 K HN 0.822 nan 8.250 nan 0.000 0.447 48 Y N -1.556 118.872 120.300 0.213 0.000 2.625 48 Y HA 0.522 5.072 4.550 0.000 0.000 0.338 48 Y C -1.354 174.606 175.900 0.100 0.000 1.123 48 Y CA -1.457 56.748 58.100 0.175 0.000 1.046 48 Y CB 1.303 39.933 38.460 0.283 0.000 1.299 48 Y HN 0.385 nan 8.280 nan 0.000 0.464 49 K N 2.599 123.088 120.400 0.147 0.000 2.463 49 K HA 0.554 4.874 4.320 -0.000 0.000 0.255 49 K C -1.842 174.848 176.600 0.149 0.000 0.942 49 K CA -0.573 55.751 56.287 0.063 0.000 0.814 49 K CB 1.192 33.715 32.500 0.038 0.000 1.122 49 K HN 0.890 nan 8.250 nan 0.000 0.425 50 L N 3.935 125.254 121.223 0.161 0.000 2.367 50 L HA 0.282 4.622 4.340 -0.000 0.000 0.275 50 L C 0.258 177.148 176.870 0.034 0.000 1.129 50 L CA -0.167 54.737 54.840 0.108 0.000 0.839 50 L CB 1.109 43.226 42.059 0.096 0.000 1.133 50 L HN 0.767 nan 8.230 nan 0.000 0.453 51 T N 0.914 115.445 114.554 -0.038 0.000 2.886 51 T HA 0.568 4.918 4.350 -0.000 0.000 0.292 51 T C -0.427 174.201 174.700 -0.120 0.000 1.012 51 T CA -0.864 61.211 62.100 -0.043 0.000 0.982 51 T CB 1.743 70.605 68.868 -0.010 0.000 1.018 51 T HN 0.150 nan 8.240 nan 0.000 0.451 52 I N 3.347 123.845 120.570 -0.120 0.000 2.371 52 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 52 I C 1.052 177.116 176.117 -0.088 0.000 1.028 52 I CA -1.086 60.127 61.300 -0.145 0.000 1.345 52 I CB 1.163 39.088 38.000 -0.125 0.000 1.407 52 I HN 0.677 nan 8.210 nan 0.000 0.501 53 V N 7.800 127.652 119.914 -0.103 0.000 2.584 53 V HA 0.007 4.127 4.120 -0.000 0.000 0.303 53 V C 1.650 177.715 176.094 -0.048 0.000 1.035 53 V CA 0.957 63.214 62.300 -0.073 0.000 1.172 53 V CB 0.866 32.632 31.823 -0.095 0.000 0.896 53 V HN 1.044 nan 8.190 nan 0.000 0.486 54 G N 5.197 113.983 108.800 -0.023 0.000 2.476 54 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 54 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 54 G C 0.890 175.785 174.900 -0.008 0.000 1.164 54 G CA 1.014 46.108 45.100 -0.010 0.000 0.768 54 G HN 1.031 nan 8.290 nan 0.000 0.560 55 D N -0.641 119.757 120.400 -0.004 0.000 2.340 55 D HA 0.230 4.870 4.640 -0.000 0.000 0.220 55 D C 1.681 177.978 176.300 -0.004 0.000 1.039 55 D CA 0.505 54.508 54.000 0.004 0.000 0.866 55 D CB -0.704 40.107 40.800 0.019 0.000 0.913 55 D HN 0.535 nan 8.370 nan 0.000 0.523 56 G N 0.311 109.093 108.800 -0.031 0.000 2.225 56 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.267 56 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.267 56 G C 0.011 174.876 174.900 -0.058 0.000 1.024 56 G CA 0.549 45.616 45.100 -0.055 0.000 0.784 56 G HN 0.498 nan 8.290 nan 0.000 0.507 57 K N -1.804 118.569 120.400 -0.045 0.000 2.281 57 K HA 0.600 4.920 4.320 -0.000 0.000 0.242 57 K C 0.597 177.170 176.600 -0.045 0.000 0.971 57 K CA -1.096 55.200 56.287 0.015 0.000 0.834 57 K CB 1.177 33.727 32.500 0.083 0.000 1.181 57 K HN -0.005 nan 8.250 nan 0.000 0.435 58 Y N 0.444 120.774 120.300 0.049 0.000 2.176 58 Y HA 0.088 4.638 4.550 0.000 0.000 0.291 58 Y C 1.119 177.072 175.900 0.089 0.000 1.122 58 Y CA 1.093 59.220 58.100 0.046 0.000 1.128 58 Y CB 0.519 39.004 38.460 0.041 0.000 1.005 58 Y HN 0.791 nan 8.280 nan 0.000 0.509 59 G N -0.790 108.187 108.800 0.294 0.000 2.196 59 G HA2 0.497 4.457 3.960 -0.000 0.000 0.215 59 G HA3 0.497 4.457 3.960 -0.000 0.000 0.215 59 G C -1.760 173.365 174.900 0.375 0.000 1.640 59 G CA -0.459 44.831 45.100 0.317 0.000 0.946 59 G HN 0.454 nan 8.290 nan 0.000 0.710 60 A N 2.156 125.173 122.820 0.329 0.000 2.612 60 A HA 0.921 5.241 4.320 -0.000 0.000 0.293 60 A C -0.473 176.926 177.584 -0.307 0.000 1.075 60 A CA -0.758 51.324 52.037 0.074 0.000 0.680 60 A CB 1.788 20.797 19.000 0.015 0.000 1.279 60 A HN 1.090 nan 8.150 nan 0.000 0.411 61 R N 1.439 121.409 120.500 -0.884 0.000 2.255 61 R HA 0.262 4.601 4.340 -0.000 0.000 0.326 61 R C -0.864 175.140 176.300 -0.494 0.000 0.986 61 R CA -0.495 54.947 56.100 -1.096 0.000 0.847 61 R CB 0.761 30.030 30.300 -1.717 0.000 1.111 61 R HN 0.878 nan 8.270 nan 0.000 0.452 62 D N 3.396 123.607 120.400 -0.316 0.000 2.458 62 D HA -0.035 4.605 4.640 -0.000 0.000 0.243 62 D C 0.585 176.782 176.300 -0.172 0.000 1.146 62 D CA 0.270 54.163 54.000 -0.178 0.000 0.877 62 D CB 1.478 42.212 40.800 -0.109 0.000 1.176 62 D HN 0.695 nan 8.370 nan 0.000 0.461 63 A N 4.185 126.929 122.820 -0.126 0.000 2.121 63 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 63 A C 1.400 178.943 177.584 -0.068 0.000 1.154 63 A CA 1.104 53.083 52.037 -0.098 0.000 0.679 63 A CB 0.123 19.082 19.000 -0.068 0.000 0.795 63 A HN 0.638 nan 8.150 nan 0.000 0.458 64 D N -1.541 118.823 120.400 -0.060 0.000 2.525 64 D HA -0.036 4.604 4.640 -0.000 0.000 0.248 64 D C 2.099 178.377 176.300 -0.036 0.000 1.000 64 D CA 1.735 55.711 54.000 -0.040 0.000 0.923 64 D CB -0.532 40.249 40.800 -0.031 0.000 1.101 64 D HN 0.551 nan 8.370 nan 0.000 0.493 65 T N -0.980 113.547 114.554 -0.044 0.000 3.054 65 T HA 0.052 4.402 4.350 -0.000 0.000 0.259 65 T C 0.989 175.672 174.700 -0.027 0.000 1.092 65 T CA 0.320 62.401 62.100 -0.032 0.000 1.121 65 T CB 0.153 69.001 68.868 -0.034 0.000 0.912 65 T HN 0.044 nan 8.240 nan 0.000 0.489 66 K N 0.441 120.802 120.400 -0.064 0.000 3.281 66 K HA -0.119 4.201 4.320 -0.000 0.000 0.295 66 K C -0.498 176.077 176.600 -0.042 0.000 1.233 66 K CA 0.466 56.704 56.287 -0.081 0.000 0.866 66 K CB -2.110 30.384 32.500 -0.009 0.000 1.265 66 K HN 0.544 nan 8.250 nan 0.000 0.482 67 I N 0.760 121.311 120.570 -0.032 0.000 2.365 67 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 67 I C 0.460 176.624 176.117 0.078 0.000 1.004 67 I CA -0.560 60.806 61.300 0.111 0.000 1.311 67 I CB 0.499 38.519 38.000 0.034 0.000 1.401 67 I HN 0.004 nan 8.210 nan 0.000 0.491 68 W N 6.383 127.853 121.300 0.282 0.000 2.316 68 W HA 0.199 4.859 4.660 0.000 0.000 0.311 68 W C 0.492 177.134 176.519 0.206 0.000 1.217 68 W CA -0.140 57.316 57.345 0.183 0.000 1.199 68 W CB 0.593 30.099 29.460 0.077 0.000 1.202 68 W HN 0.520 nan 8.180 nan 0.000 0.528 69 N N 1.696 120.594 118.700 0.329 0.000 2.725 69 N HA 0.777 5.517 4.740 -0.000 0.000 0.312 69 N C 0.669 176.309 175.510 0.217 0.000 1.295 69 N CA 0.063 53.246 53.050 0.223 0.000 0.914 69 N CB -0.249 38.311 38.487 0.122 0.000 1.177 69 N HN 0.668 nan 8.380 nan 0.000 0.601 70 G N -0.760 108.120 108.800 0.134 0.000 2.633 70 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.263 70 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.263 70 G C 0.663 175.601 174.900 0.062 0.000 1.310 70 G CA 0.592 45.745 45.100 0.088 0.000 0.914 70 G HN 0.673 nan 8.290 nan 0.000 0.569 71 M N -0.638 118.969 119.600 0.012 0.000 2.159 71 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 71 M C 2.793 179.078 176.300 -0.026 0.000 1.063 71 M CA 1.935 57.220 55.300 -0.025 0.000 1.110 71 M CB -0.522 32.040 32.600 -0.063 0.000 1.374 71 M HN 0.378 nan 8.290 nan 0.000 0.411 72 V N 0.273 120.191 119.914 0.008 0.000 2.287 72 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 72 V C 2.586 178.611 176.094 -0.115 0.000 1.053 72 V CA 2.252 64.491 62.300 -0.101 0.000 1.027 72 V CB -1.660 30.123 31.823 -0.067 0.000 0.646 72 V HN 0.628 nan 8.190 nan 0.000 0.447 73 G N -0.492 108.363 108.800 0.092 0.000 2.442 73 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 73 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 73 G C 1.454 176.426 174.900 0.120 0.000 1.141 73 G CA 0.659 45.871 45.100 0.187 0.000 0.763 73 G HN 0.487 nan 8.290 nan 0.000 0.554 74 E N 0.380 120.621 120.200 0.069 0.000 2.118 74 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 74 E C 2.646 179.225 176.600 -0.035 0.000 0.992 74 E CA 0.560 56.983 56.400 0.039 0.000 0.804 74 E CB -0.242 29.459 29.700 0.002 0.000 0.741 74 E HN 0.470 nan 8.360 nan 0.000 0.458 75 L N 0.008 121.160 121.223 -0.119 0.000 2.068 75 L HA -0.094 4.246 4.340 -0.000 0.000 0.204 75 L C 2.558 179.281 176.870 -0.245 0.000 1.076 75 L CA 0.474 55.206 54.840 -0.180 0.000 0.753 75 L CB -0.467 41.451 42.059 -0.235 0.000 0.910 75 L HN -0.044 nan 8.230 nan 0.000 0.439 76 V N -0.755 118.932 119.914 -0.379 0.000 2.332 76 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 76 V C 1.797 177.554 176.094 -0.562 0.000 1.055 76 V CA 1.843 63.797 62.300 -0.577 0.000 1.038 76 V CB -0.637 30.653 31.823 -0.888 0.000 0.651 76 V HN 0.376 nan 8.190 nan 0.000 0.450 77 Y N 0.177 120.454 120.300 -0.039 0.000 2.461 77 Y HA 0.460 5.010 4.550 -0.000 0.000 0.277 77 Y C 1.801 177.684 175.900 -0.028 0.000 1.182 77 Y CA 0.038 58.128 58.100 -0.017 0.000 1.276 77 Y CB -0.321 38.144 38.460 0.008 0.000 1.087 77 Y HN 0.305 nan 8.280 nan 0.000 0.519 78 G N 0.194 109.002 108.800 0.013 0.000 2.160 78 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 78 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 78 G C 1.286 176.191 174.900 0.010 0.000 1.008 78 G CA 0.462 45.560 45.100 -0.003 0.000 0.724 78 G HN 0.250 nan 8.290 nan 0.000 0.514 79 K N -0.373 120.043 120.400 0.027 0.000 2.305 79 K HA 0.493 4.813 4.320 -0.000 0.000 0.199 79 K C 1.209 177.804 176.600 -0.009 0.000 1.047 79 K CA 1.255 57.554 56.287 0.020 0.000 0.976 79 K CB 0.286 32.812 32.500 0.043 0.000 0.765 79 K HN 1.137 nan 8.250 nan 0.000 0.474 80 A N 0.689 123.490 122.820 -0.031 0.000 2.498 80 A HA 0.438 4.758 4.320 -0.000 0.000 0.298 80 A C -0.418 177.118 177.584 -0.080 0.000 1.075 80 A CA -0.658 51.349 52.037 -0.052 0.000 0.714 80 A CB 1.247 20.214 19.000 -0.056 0.000 1.299 80 A HN -0.070 nan 8.150 nan 0.000 0.407 81 D N -0.003 120.340 120.400 -0.095 0.000 2.327 81 D HA 0.208 4.848 4.640 -0.000 0.000 0.205 81 D C 0.093 176.302 176.300 -0.152 0.000 0.989 81 D CA 1.156 55.079 54.000 -0.129 0.000 0.873 81 D CB 0.750 41.458 40.800 -0.155 0.000 0.955 81 D HN 0.482 nan 8.370 nan 0.000 0.515 82 I N -0.434 120.053 120.570 -0.138 0.000 2.882 82 I HA 0.422 4.592 4.170 -0.000 0.000 0.298 82 I C -2.068 173.988 176.117 -0.103 0.000 1.462 82 I CA -0.822 60.398 61.300 -0.133 0.000 1.000 82 I CB 2.147 40.055 38.000 -0.154 0.000 1.340 82 I HN -0.208 nan 8.210 nan 0.000 0.462 83 A N 7.537 130.303 122.820 -0.090 0.000 2.304 83 A HA 0.782 5.102 4.320 -0.000 0.000 0.314 83 A C -1.096 176.469 177.584 -0.032 0.000 1.187 83 A CA -0.399 51.598 52.037 -0.067 0.000 0.810 83 A CB 0.706 19.665 19.000 -0.068 0.000 1.183 83 A HN 0.547 nan 8.150 nan 0.000 0.487 84 I N 2.699 123.239 120.570 -0.050 0.000 2.502 84 I HA 0.585 4.755 4.170 -0.000 0.000 0.276 84 I C 0.255 176.342 176.117 -0.050 0.000 1.057 84 I CA 0.100 61.363 61.300 -0.062 0.000 1.163 84 I CB 1.082 39.016 38.000 -0.109 0.000 1.288 84 I HN 0.792 nan 8.210 nan 0.000 0.479 85 A N 7.566 130.393 122.820 0.011 0.000 2.536 85 A HA 0.739 5.059 4.320 -0.000 0.000 0.293 85 A C -2.777 174.757 177.584 -0.084 0.000 1.119 85 A CA -0.924 51.079 52.037 -0.056 0.000 0.654 85 A CB 1.357 20.280 19.000 -0.128 0.000 1.291 85 A HN 0.316 nan 8.150 nan 0.000 0.439 86 P HA 0.286 nan 4.420 nan 0.000 0.220 86 P C -0.838 175.955 177.300 -0.844 0.000 1.806 86 P CA 0.126 62.435 63.100 -1.318 0.000 0.976 86 P CB -0.373 30.269 31.700 -1.763 0.000 1.952 87 L N 1.961 123.018 121.223 -0.276 0.000 2.260 87 L HA 0.324 4.664 4.340 -0.000 0.000 0.289 87 L C 0.076 177.022 176.870 0.126 0.000 1.057 87 L CA 0.150 55.040 54.840 0.084 0.000 0.811 87 L CB 0.739 42.942 42.059 0.241 0.000 1.184 87 L HN -0.047 nan 8.230 nan 0.000 0.429 88 T N 6.374 120.994 114.554 0.111 0.000 2.870 88 T HA 0.334 4.684 4.350 -0.000 0.000 0.300 88 T C 0.528 175.104 174.700 -0.205 0.000 0.989 88 T CA 0.007 62.129 62.100 0.038 0.000 1.139 88 T CB 0.096 68.962 68.868 -0.003 0.000 0.920 88 T HN 0.410 nan 8.240 nan 0.000 0.537 89 I N 4.508 124.794 120.570 -0.474 0.000 2.436 89 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 89 I C 1.112 176.981 176.117 -0.412 0.000 1.083 89 I CA -0.068 60.697 61.300 -0.893 0.000 1.372 89 I CB 0.082 37.596 38.000 -0.810 0.000 1.408 89 I HN 0.722 nan 8.210 nan 0.000 0.516 90 T N 2.665 117.065 114.554 -0.256 0.000 2.901 90 T HA 0.336 4.686 4.350 -0.000 0.000 0.293 90 T C 0.511 175.214 174.700 0.006 0.000 1.084 90 T CA -0.896 61.160 62.100 -0.074 0.000 1.008 90 T CB 1.882 70.756 68.868 0.011 0.000 1.170 90 T HN 0.362 nan 8.240 nan 0.000 0.509 91 L N 2.431 123.664 121.223 0.018 0.000 1.989 91 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 91 L C 2.700 179.626 176.870 0.094 0.000 1.071 91 L CA 2.664 57.530 54.840 0.043 0.000 0.749 91 L CB -0.993 41.081 42.059 0.026 0.000 0.890 91 L HN 0.792 nan 8.230 nan 0.000 0.431 92 V N -2.345 117.647 119.914 0.129 0.000 2.490 92 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 92 V C 2.555 178.802 176.094 0.255 0.000 1.061 92 V CA 1.952 64.384 62.300 0.221 0.000 1.064 92 V CB -1.053 30.933 31.823 0.271 0.000 0.670 92 V HN 0.497 nan 8.190 nan 0.000 0.461 93 R N 0.312 120.938 120.500 0.211 0.000 2.093 93 R HA -0.045 4.295 4.340 -0.000 0.000 0.224 93 R C 2.401 178.765 176.300 0.106 0.000 1.101 93 R CA 1.349 57.504 56.100 0.093 0.000 0.979 93 R CB -0.357 30.120 30.300 0.296 0.000 0.877 93 R HN 0.601 nan 8.270 nan 0.000 0.441 94 E N 1.560 121.910 120.200 0.249 0.000 2.209 94 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 94 E C 1.214 177.847 176.600 0.056 0.000 0.993 94 E CA 1.434 57.969 56.400 0.225 0.000 0.819 94 E CB 0.071 29.876 29.700 0.175 0.000 0.745 94 E HN 0.340 nan 8.360 nan 0.000 0.477 95 E N -0.736 119.484 120.200 0.034 0.000 2.274 95 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 95 E C 1.749 178.311 176.600 -0.064 0.000 0.996 95 E CA 1.173 57.577 56.400 0.008 0.000 0.840 95 E CB 0.279 30.013 29.700 0.056 0.000 0.772 95 E HN 0.400 nan 8.360 nan 0.000 0.491 96 V N -1.661 118.147 119.914 -0.177 0.000 3.612 96 V HA 0.276 4.396 4.120 -0.000 0.000 0.268 96 V C 0.677 176.549 176.094 -0.370 0.000 1.365 96 V CA -0.318 61.797 62.300 -0.309 0.000 1.044 96 V CB -0.256 31.232 31.823 -0.559 0.000 0.820 96 V HN 0.123 nan 8.190 nan 0.000 0.444 97 I N -2.770 117.576 120.570 -0.374 0.000 3.074 97 I HA 0.741 4.911 4.170 -0.000 0.000 0.310 97 I C -1.517 174.373 176.117 -0.379 0.000 1.153 97 I CA -0.840 60.205 61.300 -0.424 0.000 0.993 97 I CB 2.110 39.753 38.000 -0.594 0.000 1.237 97 I HN -0.200 nan 8.210 nan 0.000 0.443 98 D N 1.929 122.118 120.400 -0.352 0.000 2.225 98 D HA 0.586 5.226 4.640 -0.000 0.000 0.249 98 D C -1.308 174.804 176.300 -0.314 0.000 1.052 98 D CA 0.372 54.242 54.000 -0.218 0.000 0.909 98 D CB 1.664 42.388 40.800 -0.127 0.000 1.186 98 D HN 0.299 nan 8.370 nan 0.000 0.431 99 F N 0.274 120.208 119.950 -0.028 0.000 2.556 99 F HA 0.245 4.772 4.527 0.000 0.000 0.314 99 F C 0.832 176.643 175.800 0.019 0.000 1.106 99 F CA -0.870 57.130 58.000 0.000 0.000 0.911 99 F CB 1.565 40.564 39.000 -0.002 0.000 1.190 99 F HN 0.146 nan 8.300 nan 0.000 0.448 100 S N 2.363 118.230 115.700 0.279 0.000 2.634 100 S HA 0.445 4.915 4.470 -0.000 0.000 0.261 100 S C -0.004 174.695 174.600 0.165 0.000 1.271 100 S CA -0.985 57.325 58.200 0.183 0.000 0.985 100 S CB 0.692 64.003 63.200 0.186 0.000 0.968 100 S HN 0.393 nan 8.310 nan 0.000 0.568 101 K N 1.090 121.556 120.400 0.110 0.000 2.230 101 K HA 0.304 4.623 4.320 -0.000 0.000 0.253 101 K C -2.530 174.118 176.600 0.081 0.000 1.008 101 K CA -1.801 54.525 56.287 0.064 0.000 0.910 101 K CB -0.721 31.805 32.500 0.044 0.000 0.994 101 K HN 0.453 nan 8.250 nan 0.000 0.495 102 P HA -0.049 nan 4.420 nan 0.000 0.264 102 P C 0.104 177.439 177.300 0.057 0.000 1.183 102 P CA 0.294 63.364 63.100 -0.051 0.000 0.763 102 P CB 0.087 31.703 31.700 -0.140 0.000 0.807 103 F N 0.706 120.708 119.950 0.087 0.000 2.704 103 F HA 0.499 5.026 4.527 0.000 0.000 0.304 103 F C 0.295 176.172 175.800 0.129 0.000 1.094 103 F CA -0.102 57.973 58.000 0.125 0.000 1.275 103 F CB 0.092 39.204 39.000 0.187 0.000 1.073 103 F HN 0.057 nan 8.300 nan 0.000 0.586 104 M N 0.434 119.862 119.600 -0.286 0.000 2.421 104 M HA 0.394 4.874 4.480 -0.000 0.000 0.287 104 M C -1.267 174.788 176.300 -0.408 0.000 1.183 104 M CA -0.510 54.629 55.300 -0.267 0.000 0.916 104 M CB 2.684 35.125 32.600 -0.266 0.000 1.701 104 M HN -0.179 nan 8.290 nan 0.000 0.470 105 S N 4.237 119.747 115.700 -0.317 0.000 2.454 105 S HA 0.874 5.344 4.470 -0.000 0.000 0.306 105 S C -0.856 173.540 174.600 -0.341 0.000 1.100 105 S CA -0.823 57.191 58.200 -0.311 0.000 1.087 105 S CB 1.423 64.507 63.200 -0.194 0.000 1.019 105 S HN 0.559 nan 8.310 nan 0.000 0.480 106 L N 0.023 121.018 121.223 -0.381 0.000 2.816 106 L HA 1.065 5.405 4.340 -0.000 0.000 0.262 106 L C -0.367 176.331 176.870 -0.286 0.000 1.106 106 L CA -0.813 53.826 54.840 -0.334 0.000 0.973 106 L CB 0.847 42.635 42.059 -0.451 0.000 1.570 106 L HN 0.775 nan 8.230 nan 0.000 0.379 107 G N -0.289 108.364 108.800 -0.244 0.000 2.673 107 G HA2 0.557 4.517 3.960 -0.000 0.000 0.292 107 G HA3 0.557 4.517 3.960 -0.000 0.000 0.292 107 G C -1.318 173.435 174.900 -0.246 0.000 1.450 107 G CA -0.814 44.132 45.100 -0.257 0.000 0.837 107 G HN 0.641 nan 8.290 nan 0.000 0.505 108 I N 1.556 121.920 120.570 -0.342 0.000 2.710 108 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 108 I C 0.979 176.975 176.117 -0.201 0.000 1.181 108 I CA 0.538 61.652 61.300 -0.311 0.000 1.430 108 I CB 0.993 38.681 38.000 -0.521 0.000 1.367 108 I HN 0.625 nan 8.210 nan 0.000 0.577 109 S N 6.140 121.768 115.700 -0.120 0.000 2.685 109 S HA 0.718 5.188 4.470 -0.000 0.000 0.282 109 S C -0.786 173.789 174.600 -0.042 0.000 1.159 109 S CA -0.986 57.177 58.200 -0.062 0.000 0.833 109 S CB 1.768 64.950 63.200 -0.029 0.000 1.151 109 S HN 0.399 nan 8.310 nan 0.000 0.485 110 I N 1.475 122.036 120.570 -0.016 0.000 2.378 110 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 110 I C -0.393 175.735 176.117 0.019 0.000 0.992 110 I CA -0.503 60.789 61.300 -0.014 0.000 1.154 110 I CB 1.746 39.733 38.000 -0.022 0.000 1.315 110 I HN 0.637 nan 8.210 nan 0.000 0.448 111 M N 8.579 128.208 119.600 0.048 0.000 2.149 111 M HA 0.617 5.097 4.480 -0.000 0.000 0.342 111 M C -1.119 175.235 176.300 0.090 0.000 1.068 111 M CA -0.514 54.845 55.300 0.098 0.000 0.991 111 M CB 1.235 33.945 32.600 0.184 0.000 1.596 111 M HN 0.620 nan 8.290 nan 0.000 0.439 112 I N 0.970 121.582 120.570 0.071 0.000 2.957 112 I HA 0.602 4.772 4.170 -0.000 0.000 0.310 112 I C -1.056 175.103 176.117 0.070 0.000 1.063 112 I CA -1.134 60.202 61.300 0.060 0.000 1.033 112 I CB 1.946 39.965 38.000 0.032 0.000 1.230 112 I HN 0.682 nan 8.210 nan 0.000 0.447 113 K N 2.885 123.327 120.400 0.070 0.000 2.249 113 K HA 0.285 4.605 4.320 -0.000 0.000 0.280 113 K C -0.402 176.225 176.600 0.046 0.000 1.033 113 K CA -0.492 55.833 56.287 0.062 0.000 0.946 113 K CB 0.824 33.363 32.500 0.066 0.000 1.005 113 K HN 0.582 nan 8.250 nan 0.000 0.469 114 K N 1.765 122.189 120.400 0.039 0.000 2.530 114 K HA -0.092 4.228 4.320 -0.000 0.000 0.280 114 K C 0.805 177.421 176.600 0.027 0.000 1.004 114 K CA 1.317 57.622 56.287 0.031 0.000 1.071 114 K CB 0.190 32.706 32.500 0.028 0.000 0.876 114 K HN 0.983 nan 8.250 nan 0.000 0.487 115 G N 2.112 110.925 108.800 0.022 0.000 2.213 115 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 115 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 115 G C 0.217 175.127 174.900 0.018 0.000 0.991 115 G CA -0.001 45.110 45.100 0.019 0.000 0.629 115 G HN 0.583 nan 8.290 nan 0.000 0.517 116 T N 4.215 118.781 114.554 0.021 0.000 2.867 116 T HA 0.437 4.787 4.350 -0.000 0.000 0.297 116 T C -1.523 173.182 174.700 0.008 0.000 0.989 116 T CA 0.326 62.436 62.100 0.018 0.000 1.159 116 T CB 1.534 70.415 68.868 0.022 0.000 0.928 116 T HN 0.250 nan 8.240 nan 0.000 0.538 117 P HA 0.273 nan 4.420 nan 0.000 0.226 117 P C -0.920 176.372 177.300 -0.013 0.000 1.783 117 P CA -0.080 63.018 63.100 -0.003 0.000 0.980 117 P CB -0.239 31.460 31.700 -0.002 0.000 1.967 118 I N 1.370 121.931 120.570 -0.016 0.000 2.569 118 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 118 I C 0.907 177.011 176.117 -0.022 0.000 1.088 118 I CA -0.559 60.723 61.300 -0.031 0.000 1.047 118 I CB 2.477 40.448 38.000 -0.048 0.000 1.237 118 I HN 0.086 nan 8.210 nan 0.000 0.421 119 E N 2.659 122.845 120.200 -0.024 0.000 2.508 119 E HA 0.133 4.483 4.350 -0.000 0.000 0.217 119 E C 0.068 176.660 176.600 -0.012 0.000 0.896 119 E CA 0.144 56.536 56.400 -0.013 0.000 1.118 119 E CB 1.253 30.948 29.700 -0.009 0.000 1.133 119 E HN 0.707 nan 8.360 nan 0.000 0.526 120 S N -1.265 114.422 115.700 -0.022 0.000 2.643 120 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 120 S C 0.668 175.256 174.600 -0.020 0.000 1.166 120 S CA -0.305 57.891 58.200 -0.007 0.000 0.815 120 S CB 1.313 64.514 63.200 0.003 0.000 1.139 120 S HN -0.032 nan 8.310 nan 0.000 0.472 121 A N 0.634 123.477 122.820 0.038 0.000 1.902 121 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 121 A C 1.942 179.531 177.584 0.009 0.000 1.181 121 A CA 1.901 53.979 52.037 0.069 0.000 0.623 121 A CB -1.270 17.927 19.000 0.328 0.000 0.818 121 A HN 0.981 nan 8.150 nan 0.000 0.443 122 E N -0.212 119.994 120.200 0.010 0.000 2.118 122 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 122 E C 1.254 177.826 176.600 -0.047 0.000 0.992 122 E CA 1.452 57.837 56.400 -0.024 0.000 0.804 122 E CB -0.121 29.561 29.700 -0.030 0.000 0.741 122 E HN 0.534 nan 8.360 nan 0.000 0.458 123 D N 0.392 120.758 120.400 -0.056 0.000 2.097 123 D HA -0.154 4.485 4.640 -0.000 0.000 0.195 123 D C 2.107 178.339 176.300 -0.114 0.000 0.989 123 D CA 0.871 54.830 54.000 -0.069 0.000 0.827 123 D CB -0.256 40.508 40.800 -0.060 0.000 0.966 123 D HN 0.254 nan 8.370 nan 0.000 0.456 124 L N 0.977 122.080 121.223 -0.200 0.000 2.042 124 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 124 L C 2.530 179.227 176.870 -0.289 0.000 1.076 124 L CA 1.494 56.102 54.840 -0.387 0.000 0.749 124 L CB -0.583 40.980 42.059 -0.827 0.000 0.893 124 L HN 0.089 nan 8.230 nan 0.000 0.432 125 S N -0.491 115.107 115.700 -0.170 0.000 2.447 125 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 125 S C 1.687 176.281 174.600 -0.010 0.000 1.006 125 S CA 0.805 58.995 58.200 -0.016 0.000 0.957 125 S CB -0.244 62.979 63.200 0.037 0.000 0.773 125 S HN 0.417 nan 8.310 nan 0.000 0.507 126 K N 0.900 121.278 120.400 -0.036 0.000 2.417 126 K HA 0.171 4.491 4.320 -0.000 0.000 0.196 126 K C 0.411 176.993 176.600 -0.031 0.000 1.023 126 K CA -0.028 56.243 56.287 -0.026 0.000 1.122 126 K CB 0.232 32.717 32.500 -0.025 0.000 0.850 126 K HN 0.703 nan 8.250 nan 0.000 0.521 127 Q N -2.112 117.661 119.800 -0.045 0.000 2.882 127 Q HA 0.306 4.646 4.340 -0.000 0.000 0.315 127 Q C 0.444 176.399 176.000 -0.075 0.000 1.004 127 Q CA -0.884 54.892 55.803 -0.046 0.000 0.777 127 Q CB 1.193 29.908 28.738 -0.039 0.000 1.506 127 Q HN -0.123 nan 8.270 nan 0.000 0.489 128 T N -2.629 111.887 114.554 -0.062 0.000 3.029 128 T HA 0.146 4.496 4.350 -0.000 0.000 0.256 128 T C 0.650 175.328 174.700 -0.038 0.000 0.914 128 T CA 0.348 62.397 62.100 -0.085 0.000 0.880 128 T CB 0.050 68.891 68.868 -0.046 0.000 1.246 128 T HN 0.556 nan 8.240 nan 0.000 0.523 129 E N 0.572 120.765 120.200 -0.012 0.000 2.150 129 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 129 E C 0.054 176.673 176.600 0.032 0.000 0.985 129 E CA 0.697 57.104 56.400 0.012 0.000 0.814 129 E CB 0.079 29.786 29.700 0.011 0.000 0.752 129 E HN 0.605 nan 8.360 nan 0.000 0.466 130 I N 1.472 122.061 120.570 0.032 0.000 2.307 130 I HA 0.176 4.346 4.170 -0.000 0.000 0.289 130 I C 0.209 176.393 176.117 0.111 0.000 1.021 130 I CA -0.596 60.744 61.300 0.067 0.000 1.224 130 I CB 1.427 39.453 38.000 0.044 0.000 1.376 130 I HN -0.108 nan 8.210 nan 0.000 0.470 131 A N 7.092 129.999 122.820 0.145 0.000 2.332 131 A HA 0.662 4.982 4.320 -0.000 0.000 0.258 131 A C -0.869 176.786 177.584 0.119 0.000 1.087 131 A CA 0.043 52.185 52.037 0.174 0.000 0.802 131 A CB 0.383 19.544 19.000 0.268 0.000 1.042 131 A HN 0.709 nan 8.150 nan 0.000 0.489 132 Y N -2.123 118.188 120.300 0.017 0.000 2.552 132 Y HA 0.744 5.294 4.550 -0.000 0.000 0.337 132 Y C -0.019 175.821 175.900 -0.101 0.000 1.094 132 Y CA -0.544 57.389 58.100 -0.278 0.000 1.028 132 Y CB 0.743 39.078 38.460 -0.208 0.000 1.321 132 Y HN 1.098 nan 8.280 nan 0.000 0.456 133 G N 0.123 108.926 108.800 0.006 0.000 2.749 133 G HA2 0.663 4.623 3.960 -0.000 0.000 0.300 133 G HA3 0.663 4.623 3.960 -0.000 0.000 0.300 133 G C -1.267 173.790 174.900 0.263 0.000 1.352 133 G CA -0.414 44.711 45.100 0.042 0.000 0.789 133 G HN 1.205 nan 8.290 nan 0.000 0.509 134 T N -2.623 112.180 114.554 0.415 0.000 2.804 134 T HA 0.651 5.001 4.350 -0.000 0.000 0.290 134 T C -0.605 174.491 174.700 0.660 0.000 1.099 134 T CA -0.648 61.724 62.100 0.454 0.000 1.011 134 T CB 1.475 70.591 68.868 0.413 0.000 1.291 134 T HN 0.934 nan 8.240 nan 0.000 0.523 135 L N 2.301 123.814 121.223 0.483 0.000 2.483 135 L HA 0.238 4.578 4.340 -0.000 0.000 0.276 135 L C 1.331 178.406 176.870 0.341 0.000 1.213 135 L CA 0.364 55.455 54.840 0.418 0.000 0.843 135 L CB 0.162 42.391 42.059 0.284 0.000 1.107 135 L HN 0.914 nan 8.230 nan 0.000 0.487 136 D N 0.496 121.054 120.400 0.263 0.000 2.350 136 D HA -0.031 4.609 4.640 -0.000 0.000 0.216 136 D C 0.425 176.722 176.300 -0.005 0.000 0.968 136 D CA 0.784 54.836 54.000 0.086 0.000 0.894 136 D CB 0.110 40.964 40.800 0.090 0.000 0.909 136 D HN 0.309 nan 8.370 nan 0.000 0.520 137 S N -2.058 113.689 115.700 0.079 0.000 2.579 137 S HA 0.661 5.131 4.470 -0.000 0.000 0.272 137 S C -0.395 174.265 174.600 0.100 0.000 1.141 137 S CA -0.013 58.225 58.200 0.064 0.000 0.843 137 S CB 1.361 64.607 63.200 0.078 0.000 1.122 137 S HN 0.813 nan 8.310 nan 0.000 0.468 138 G N 1.517 110.367 108.800 0.083 0.000 2.373 138 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.634 138 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.634 138 G C 0.670 175.592 174.900 0.038 0.000 1.267 138 G CA 0.515 45.658 45.100 0.072 0.000 1.008 138 G HN 1.679 nan 8.290 nan 0.000 0.497 139 S N -1.442 114.260 115.700 0.003 0.000 2.399 139 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 139 S C 2.162 176.767 174.600 0.008 0.000 1.022 139 S CA 2.643 60.842 58.200 -0.002 0.000 0.983 139 S CB -0.528 62.648 63.200 -0.039 0.000 0.803 139 S HN 1.084 nan 8.310 nan 0.000 0.480 140 T N 2.051 116.610 114.554 0.008 0.000 2.770 140 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 140 T C 1.774 176.633 174.700 0.265 0.000 1.039 140 T CA 1.458 63.606 62.100 0.080 0.000 1.142 140 T CB -0.271 68.633 68.868 0.060 0.000 0.868 140 T HN 0.533 nan 8.240 nan 0.000 0.435 141 K N 0.830 121.357 120.400 0.212 0.000 2.057 141 K HA -0.159 4.160 4.320 -0.000 0.000 0.207 141 K C 2.332 178.941 176.600 0.016 0.000 1.049 141 K CA 1.491 57.913 56.287 0.225 0.000 0.931 141 K CB -0.048 32.522 32.500 0.117 0.000 0.714 141 K HN 0.158 nan 8.250 nan 0.000 0.440 142 E N 0.136 120.320 120.200 -0.027 0.000 2.153 142 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 142 E C 1.618 178.128 176.600 -0.149 0.000 0.988 142 E CA 1.097 57.422 56.400 -0.125 0.000 0.811 142 E CB -0.344 29.323 29.700 -0.055 0.000 0.746 142 E HN 0.377 nan 8.360 nan 0.000 0.466 143 F N -0.250 119.569 119.950 -0.220 0.000 2.095 143 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 143 F C 1.587 177.132 175.800 -0.425 0.000 1.104 143 F CA 1.630 59.420 58.000 -0.349 0.000 1.232 143 F CB -0.408 38.303 39.000 -0.481 0.000 0.987 143 F HN 0.057 nan 8.300 nan 0.000 0.475 144 F N 0.409 120.244 119.950 -0.191 0.000 2.206 144 F HA -0.009 4.517 4.527 -0.000 0.000 0.298 144 F C 2.686 178.098 175.800 -0.647 0.000 1.090 144 F CA 1.508 59.368 58.000 -0.233 0.000 1.323 144 F CB -0.773 38.357 39.000 0.218 0.000 1.028 144 F HN -0.114 nan 8.300 nan 0.000 0.492 145 R N 0.284 120.198 120.500 -0.976 0.000 2.092 145 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 145 R C 1.853 177.759 176.300 -0.656 0.000 1.119 145 R CA 1.071 56.279 56.100 -1.487 0.000 0.970 145 R CB 0.058 29.644 30.300 -1.190 0.000 0.864 145 R HN 0.029 nan 8.270 nan 0.000 0.440 146 R N 0.106 120.331 120.500 -0.458 0.000 2.280 146 R HA 0.136 4.476 4.340 -0.000 0.000 0.195 146 R C 0.669 176.803 176.300 -0.278 0.000 0.935 146 R CA 0.090 56.012 56.100 -0.296 0.000 1.033 146 R CB -0.097 30.063 30.300 -0.234 0.000 0.964 146 R HN 0.020 nan 8.270 nan 0.000 0.489 147 S N 1.074 116.548 115.700 -0.376 0.000 2.562 147 S HA 0.080 4.550 4.470 -0.000 0.000 0.281 147 S C 0.814 175.350 174.600 -0.106 0.000 1.333 147 S CA 0.077 58.090 58.200 -0.313 0.000 1.052 147 S CB 0.706 63.654 63.200 -0.419 0.000 0.884 147 S HN 0.145 nan 8.310 nan 0.000 0.506 148 K N 3.050 123.408 120.400 -0.069 0.000 2.402 148 K HA 0.257 4.577 4.320 -0.000 0.000 0.204 148 K C -0.287 176.307 176.600 -0.010 0.000 1.056 148 K CA -0.293 55.982 56.287 -0.021 0.000 1.069 148 K CB 0.330 32.814 32.500 -0.026 0.000 0.888 148 K HN 0.520 nan 8.250 nan 0.000 0.546 149 I N 1.850 122.416 120.570 -0.007 0.000 2.533 149 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 149 I C 1.780 177.850 176.117 -0.079 0.000 1.109 149 I CA 0.282 61.547 61.300 -0.059 0.000 1.412 149 I CB 0.587 38.536 38.000 -0.085 0.000 1.396 149 I HN 0.129 nan 8.210 nan 0.000 0.543 150 A N 7.147 129.912 122.820 -0.091 0.000 1.881 150 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 150 A C 2.219 179.771 177.584 -0.053 0.000 1.215 150 A CA 2.435 54.439 52.037 -0.055 0.000 0.648 150 A CB -0.851 18.112 19.000 -0.061 0.000 0.832 150 A HN 0.604 nan 8.150 nan 0.000 0.455 151 V N -1.081 118.723 119.914 -0.184 0.000 2.287 151 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 151 V C 2.373 178.516 176.094 0.080 0.000 1.053 151 V CA 2.231 64.444 62.300 -0.144 0.000 1.027 151 V CB -1.087 30.538 31.823 -0.329 0.000 0.646 151 V HN 0.551 nan 8.190 nan 0.000 0.447 152 F N 0.489 120.557 119.950 0.197 0.000 2.234 152 F HA -0.082 4.445 4.527 0.000 0.000 0.299 152 F C 2.353 178.370 175.800 0.361 0.000 1.087 152 F CA 1.040 59.240 58.000 0.333 0.000 1.340 152 F CB -0.948 38.098 39.000 0.076 0.000 1.031 152 F HN 0.306 nan 8.300 nan 0.000 0.500 153 D N 0.747 121.362 120.400 0.358 0.000 2.149 153 D HA -0.191 4.449 4.640 -0.000 0.000 0.201 153 D C 2.145 178.646 176.300 0.335 0.000 0.972 153 D CA 0.982 55.176 54.000 0.322 0.000 0.835 153 D CB -0.002 40.907 40.800 0.182 0.000 0.966 153 D HN 0.292 nan 8.370 nan 0.000 0.476 154 K N -0.175 120.383 120.400 0.262 0.000 2.097 154 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 154 K C 2.467 179.253 176.600 0.310 0.000 1.049 154 K CA 0.831 57.252 56.287 0.225 0.000 0.933 154 K CB 0.030 32.622 32.500 0.153 0.000 0.717 154 K HN 0.152 nan 8.250 nan 0.000 0.442 155 M N -0.478 119.372 119.600 0.418 0.000 2.132 155 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 155 M C 2.058 178.643 176.300 0.475 0.000 1.065 155 M CA 1.478 57.093 55.300 0.524 0.000 1.122 155 M CB -0.412 32.528 32.600 0.566 0.000 1.365 155 M HN 0.409 nan 8.290 nan 0.000 0.411 156 W N 1.049 122.540 121.300 0.319 0.000 2.358 156 W HA -0.179 4.481 4.660 -0.000 0.000 0.303 156 W C 1.649 178.264 176.519 0.161 0.000 1.208 156 W CA 1.646 59.138 57.345 0.244 0.000 1.274 156 W CB -0.283 29.346 29.460 0.281 0.000 1.138 156 W HN 0.150 nan 8.180 nan 0.000 0.515 157 T N 0.393 114.993 114.554 0.077 0.000 2.759 157 T HA -0.308 4.042 4.350 -0.000 0.000 0.269 157 T C 1.289 175.907 174.700 -0.136 0.000 1.042 157 T CA 2.030 64.084 62.100 -0.076 0.000 1.140 157 T CB -0.753 68.159 68.868 0.073 0.000 0.864 157 T HN 0.409 nan 8.240 nan 0.000 0.455 158 Y N 1.366 121.587 120.300 -0.133 0.000 2.153 158 Y HA 0.046 4.596 4.550 -0.000 0.000 0.289 158 Y C 2.246 177.951 175.900 -0.326 0.000 1.127 158 Y CA 1.063 59.049 58.100 -0.190 0.000 1.131 158 Y CB -0.473 37.898 38.460 -0.150 0.000 0.995 158 Y HN 0.072 nan 8.280 nan 0.000 0.505 159 M N 1.056 120.193 119.600 -0.771 0.000 2.108 159 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 159 M C 2.334 178.183 176.300 -0.750 0.000 1.066 159 M CA 2.353 57.093 55.300 -0.933 0.000 1.107 159 M CB -0.509 31.810 32.600 -0.469 0.000 1.356 159 M HN 0.377 nan 8.290 nan 0.000 0.406 160 R N -0.654 119.382 120.500 -0.773 0.000 2.193 160 R HA -0.035 4.305 4.340 -0.000 0.000 0.229 160 R C 1.216 177.306 176.300 -0.349 0.000 1.110 160 R CA 1.627 57.365 56.100 -0.604 0.000 0.988 160 R CB -0.456 29.252 30.300 -0.987 0.000 0.871 160 R HN 0.155 nan 8.270 nan 0.000 0.458 161 S N -0.064 115.394 115.700 -0.403 0.000 2.559 161 S HA 0.344 4.814 4.470 -0.000 0.000 0.226 161 S C 0.318 174.736 174.600 -0.305 0.000 1.000 161 S CA -0.130 57.903 58.200 -0.277 0.000 0.948 161 S CB 1.027 64.103 63.200 -0.207 0.000 0.870 161 S HN 0.515 nan 8.310 nan 0.000 0.497 162 A N 2.111 124.630 122.820 -0.501 0.000 2.498 162 A HA 0.425 4.745 4.320 -0.000 0.000 0.239 162 A C 0.164 177.589 177.584 -0.264 0.000 1.068 162 A CA 0.327 52.076 52.037 -0.480 0.000 0.766 162 A CB 0.260 18.746 19.000 -0.856 0.000 1.003 162 A HN 0.168 nan 8.150 nan 0.000 0.497 163 E N 1.712 121.816 120.200 -0.159 0.000 2.246 163 E HA 0.468 4.817 4.350 -0.000 0.000 0.266 163 E C -2.388 174.173 176.600 -0.064 0.000 0.880 163 E CA -1.371 54.970 56.400 -0.097 0.000 0.762 163 E CB 1.230 30.889 29.700 -0.069 0.000 1.180 163 E HN 0.591 nan 8.360 nan 0.000 0.416 164 P HA 0.084 nan 4.420 nan 0.000 0.272 164 P C -0.231 177.011 177.300 -0.097 0.000 1.240 164 P CA -0.362 62.699 63.100 -0.065 0.000 0.791 164 P CB 0.517 32.183 31.700 -0.056 0.000 0.978 165 S N 0.183 115.836 115.700 -0.077 0.000 2.573 165 S HA -0.006 4.464 4.470 -0.000 0.000 0.297 165 S C 1.029 175.540 174.600 -0.147 0.000 1.280 165 S CA -0.180 57.970 58.200 -0.083 0.000 1.061 165 S CB -0.113 63.112 63.200 0.042 0.000 0.812 165 S HN 0.335 nan 8.310 nan 0.000 0.500 166 V N 3.439 123.150 119.914 -0.339 0.000 3.647 166 V HA 0.423 4.543 4.120 -0.000 0.000 0.279 166 V C 0.153 176.108 176.094 -0.233 0.000 1.314 166 V CA -0.189 61.950 62.300 -0.268 0.000 1.125 166 V CB -1.242 30.362 31.823 -0.364 0.000 0.907 166 V HN 0.609 nan 8.190 nan 0.000 0.434 167 F N 1.445 121.450 119.950 0.091 0.000 2.378 167 F HA 0.724 5.251 4.527 -0.000 0.000 0.325 167 F C 0.319 176.178 175.800 0.099 0.000 1.097 167 F CA -0.757 57.330 58.000 0.144 0.000 1.079 167 F CB 1.575 40.646 39.000 0.118 0.000 1.240 167 F HN 0.033 nan 8.300 nan 0.000 0.519 168 V N -0.076 120.040 119.914 0.335 0.000 3.001 168 V HA 0.586 4.706 4.120 -0.000 0.000 0.314 168 V C 0.439 176.640 176.094 0.178 0.000 1.099 168 V CA -1.138 61.260 62.300 0.164 0.000 0.989 168 V CB 2.077 33.920 31.823 0.033 0.000 1.040 168 V HN 0.755 nan 8.190 nan 0.000 0.434 169 R N 0.756 121.323 120.500 0.110 0.000 2.119 169 R HA 0.179 4.519 4.340 -0.000 0.000 0.222 169 R C 0.773 177.150 176.300 0.127 0.000 1.088 169 R CA 1.444 57.608 56.100 0.108 0.000 0.984 169 R CB 0.018 30.359 30.300 0.067 0.000 0.884 169 R HN 1.006 nan 8.270 nan 0.000 0.447 170 T N -5.046 109.577 114.554 0.116 0.000 2.883 170 T HA 0.217 4.567 4.350 -0.000 0.000 0.296 170 T C 0.790 175.582 174.700 0.153 0.000 1.117 170 T CA -0.861 61.323 62.100 0.140 0.000 1.006 170 T CB 1.980 70.902 68.868 0.090 0.000 1.191 170 T HN -0.195 nan 8.240 nan 0.000 0.508 171 T N 1.229 115.913 114.554 0.216 0.000 2.746 171 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 171 T C 2.374 177.149 174.700 0.126 0.000 1.039 171 T CA 1.701 63.958 62.100 0.261 0.000 1.142 171 T CB -0.823 68.227 68.868 0.303 0.000 0.866 171 T HN 0.852 nan 8.240 nan 0.000 0.444 172 A N 1.240 124.120 122.820 0.099 0.000 1.940 172 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 172 A C 2.193 179.772 177.584 -0.008 0.000 1.176 172 A CA 1.911 53.982 52.037 0.057 0.000 0.631 172 A CB -0.569 18.465 19.000 0.056 0.000 0.814 172 A HN 0.610 nan 8.150 nan 0.000 0.446 173 E N -0.728 119.453 120.200 -0.032 0.000 2.106 173 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 173 E C 2.067 178.546 176.600 -0.202 0.000 0.984 173 E CA 0.834 57.183 56.400 -0.085 0.000 0.806 173 E CB -0.340 29.327 29.700 -0.054 0.000 0.750 173 E HN 0.542 nan 8.360 nan 0.000 0.458 174 G N 0.400 108.987 108.800 -0.355 0.000 2.402 174 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 174 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 174 G C 1.634 176.268 174.900 -0.443 0.000 1.162 174 G CA 0.812 45.408 45.100 -0.839 0.000 0.777 174 G HN 0.201 nan 8.290 nan 0.000 0.539 175 V N 1.603 121.405 119.914 -0.187 0.000 2.295 175 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 175 V C 3.333 179.426 176.094 -0.002 0.000 1.049 175 V CA 2.043 64.347 62.300 0.007 0.000 1.024 175 V CB -0.870 30.996 31.823 0.072 0.000 0.648 175 V HN 0.464 nan 8.190 nan 0.000 0.447 176 A N -0.148 122.649 122.820 -0.038 0.000 1.933 176 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 176 A C 2.392 179.944 177.584 -0.052 0.000 1.175 176 A CA 2.046 54.063 52.037 -0.033 0.000 0.628 176 A CB -0.571 18.404 19.000 -0.041 0.000 0.814 176 A HN 0.490 nan 8.150 nan 0.000 0.444 177 R N -0.499 119.930 120.500 -0.118 0.000 2.096 177 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 177 R C 1.912 178.209 176.300 -0.005 0.000 1.127 177 R CA 1.669 57.656 56.100 -0.189 0.000 0.968 177 R CB -0.362 29.628 30.300 -0.516 0.000 0.861 177 R HN 0.316 nan 8.270 nan 0.000 0.440 178 V N 0.778 120.779 119.914 0.145 0.000 2.307 178 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 178 V C 2.320 178.487 176.094 0.123 0.000 1.045 178 V CA 1.952 64.395 62.300 0.237 0.000 1.024 178 V CB -0.467 31.493 31.823 0.228 0.000 0.651 178 V HN 0.373 nan 8.190 nan 0.000 0.449 179 R N 0.076 120.620 120.500 0.073 0.000 2.120 179 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 179 R C 1.829 178.149 176.300 0.033 0.000 1.123 179 R CA 0.848 56.976 56.100 0.048 0.000 0.975 179 R CB -0.111 30.208 30.300 0.032 0.000 0.866 179 R HN 0.362 nan 8.270 nan 0.000 0.446 180 K N -0.417 119.995 120.400 0.019 0.000 2.358 180 K HA 0.182 4.502 4.320 -0.000 0.000 0.197 180 K C 0.744 177.350 176.600 0.010 0.000 1.025 180 K CA 0.260 56.550 56.287 0.006 0.000 1.104 180 K CB 1.192 33.682 32.500 -0.016 0.000 0.855 180 K HN -0.069 nan 8.250 nan 0.000 0.531 181 S N 0.910 116.632 115.700 0.036 0.000 2.597 181 S HA 0.098 4.568 4.470 -0.000 0.000 0.224 181 S C 0.003 174.640 174.600 0.062 0.000 0.955 181 S CA -0.213 58.018 58.200 0.051 0.000 0.933 181 S CB 0.000 63.258 63.200 0.097 0.000 0.788 181 S HN 0.243 nan 8.310 nan 0.000 0.488 182 K N 0.628 121.058 120.400 0.050 0.000 3.035 182 K HA -0.229 4.091 4.320 -0.000 0.000 0.262 182 K C 0.839 177.470 176.600 0.052 0.000 1.024 182 K CA 0.329 56.642 56.287 0.043 0.000 0.748 182 K CB -2.202 30.318 32.500 0.032 0.000 1.247 182 K HN 0.591 nan 8.250 nan 0.000 0.482 183 G N -0.187 108.654 108.800 0.068 0.000 2.179 183 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 183 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 183 G C 0.506 175.453 174.900 0.079 0.000 0.977 183 G CA 0.505 45.645 45.100 0.067 0.000 0.641 183 G HN 0.210 nan 8.290 nan 0.000 0.533 184 K N -0.700 119.761 120.400 0.102 0.000 2.410 184 K HA 0.335 4.655 4.320 -0.000 0.000 0.200 184 K C -0.267 176.453 176.600 0.200 0.000 1.023 184 K CA -0.227 56.129 56.287 0.116 0.000 1.149 184 K CB 0.296 32.852 32.500 0.092 0.000 0.859 184 K HN 0.578 nan 8.250 nan 0.000 0.514 185 Y N 0.051 120.389 120.300 0.064 0.000 2.433 185 Y HA 0.482 5.032 4.550 -0.000 0.000 0.337 185 Y C -1.589 174.381 175.900 0.117 0.000 1.026 185 Y CA -1.297 56.857 58.100 0.090 0.000 1.037 185 Y CB 1.625 40.121 38.460 0.060 0.000 1.245 185 Y HN -0.014 nan 8.280 nan 0.000 0.443 186 A N 5.067 127.618 122.820 -0.449 0.000 2.355 186 A HA 0.631 4.951 4.320 -0.000 0.000 0.317 186 A C -2.419 174.916 177.584 -0.414 0.000 1.094 186 A CA -0.564 51.324 52.037 -0.248 0.000 0.764 186 A CB 0.801 19.725 19.000 -0.126 0.000 1.230 186 A HN 0.671 nan 8.150 nan 0.000 0.448 187 Y N 2.067 122.232 120.300 -0.225 0.000 2.341 187 Y HA 0.613 5.163 4.550 -0.000 0.000 0.337 187 Y C -0.934 174.974 175.900 0.014 0.000 1.014 187 Y CA -1.252 56.806 58.100 -0.070 0.000 1.111 187 Y CB 1.358 39.916 38.460 0.165 0.000 1.194 187 Y HN 0.549 nan 8.280 nan 0.000 0.462 188 L N 8.182 129.197 121.223 -0.347 0.000 2.255 188 L HA 0.524 4.864 4.340 -0.000 0.000 0.289 188 L C -0.631 175.895 176.870 -0.573 0.000 1.046 188 L CA -0.301 54.362 54.840 -0.295 0.000 0.816 188 L CB 0.397 42.417 42.059 -0.065 0.000 1.197 188 L HN 0.647 nan 8.230 nan 0.000 0.427 189 L N -0.224 120.757 121.223 -0.403 0.000 2.502 189 L HA 0.655 4.995 4.340 -0.000 0.000 0.253 189 L C -0.787 176.012 176.870 -0.118 0.000 1.070 189 L CA -1.116 53.541 54.840 -0.306 0.000 0.871 189 L CB 1.806 43.701 42.059 -0.274 0.000 1.487 189 L HN 0.302 nan 8.230 nan 0.000 0.408 190 E N 0.594 120.762 120.200 -0.054 0.000 2.392 190 E HA 0.069 4.419 4.350 -0.000 0.000 0.264 190 E C 0.941 177.565 176.600 0.041 0.000 1.024 190 E CA 0.459 56.841 56.400 -0.031 0.000 0.903 190 E CB 1.293 30.997 29.700 0.007 0.000 0.963 190 E HN 0.760 nan 8.360 nan 0.000 0.432 191 S N 1.731 117.430 115.700 -0.002 0.000 2.387 191 S HA -0.283 4.187 4.470 -0.000 0.000 0.230 191 S C 1.939 176.636 174.600 0.161 0.000 1.035 191 S CA 1.933 60.163 58.200 0.049 0.000 1.014 191 S CB -0.934 62.258 63.200 -0.013 0.000 0.836 191 S HN 0.734 nan 8.310 nan 0.000 0.466 192 T N 0.801 115.465 114.554 0.183 0.000 2.652 192 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 192 T C 1.748 176.821 174.700 0.621 0.000 1.039 192 T CA 1.742 64.080 62.100 0.396 0.000 1.153 192 T CB -0.651 68.493 68.868 0.460 0.000 0.863 192 T HN 0.312 nan 8.240 nan 0.000 0.428 193 M N 1.907 121.784 119.600 0.461 0.000 2.132 193 M HA 0.089 4.569 4.480 -0.000 0.000 0.263 193 M C 2.316 178.828 176.300 0.354 0.000 1.065 193 M CA 1.001 56.543 55.300 0.404 0.000 1.122 193 M CB -1.077 31.722 32.600 0.332 0.000 1.365 193 M HN 0.204 nan 8.290 nan 0.000 0.411 194 N N 0.619 119.486 118.700 0.278 0.000 2.043 194 N HA -0.182 4.558 4.740 -0.000 0.000 0.193 194 N C 1.538 177.191 175.510 0.240 0.000 1.037 194 N CA 1.657 54.839 53.050 0.220 0.000 0.851 194 N CB -0.097 38.482 38.487 0.153 0.000 1.027 194 N HN 0.490 nan 8.380 nan 0.000 0.422 195 E N -1.211 119.180 120.200 0.318 0.000 2.110 195 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 195 E C 1.725 178.562 176.600 0.396 0.000 0.988 195 E CA 0.974 57.606 56.400 0.386 0.000 0.804 195 E CB -0.263 29.719 29.700 0.470 0.000 0.745 195 E HN 0.506 nan 8.360 nan 0.000 0.458 196 Y N 1.462 121.884 120.300 0.203 0.000 2.133 196 Y HA -0.188 4.362 4.550 -0.000 0.000 0.287 196 Y C 1.976 177.815 175.900 -0.101 0.000 1.134 196 Y CA 1.221 59.168 58.100 -0.255 0.000 1.133 196 Y CB -0.101 37.945 38.460 -0.689 0.000 0.987 196 Y HN -0.070 nan 8.280 nan 0.000 0.502 197 I N 1.047 121.524 120.570 -0.154 0.000 2.361 197 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 197 I C 2.347 178.387 176.117 -0.128 0.000 1.133 197 I CA 1.668 62.845 61.300 -0.205 0.000 1.413 197 I CB -1.363 36.662 38.000 0.041 0.000 1.073 197 I HN 0.447 nan 8.210 nan 0.000 0.424 198 E N 0.574 120.766 120.200 -0.014 0.000 2.265 198 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 198 E C 1.112 177.714 176.600 0.002 0.000 0.996 198 E CA 0.762 57.179 56.400 0.028 0.000 0.832 198 E CB 0.283 30.041 29.700 0.096 0.000 0.756 198 E HN 0.409 nan 8.360 nan 0.000 0.491 199 Q N 0.389 120.154 119.800 -0.058 0.000 2.189 199 Q HA 0.156 4.496 4.340 -0.000 0.000 0.221 199 Q C -0.481 175.428 176.000 -0.152 0.000 0.848 199 Q CA 0.087 55.861 55.803 -0.047 0.000 1.007 199 Q CB 0.754 29.514 28.738 0.037 0.000 1.116 199 Q HN 0.008 nan 8.270 nan 0.000 0.481 200 R N 0.599 120.973 120.500 -0.209 0.000 2.562 200 R HA 0.421 4.760 4.340 -0.000 0.000 0.298 200 R C 0.055 176.294 176.300 -0.100 0.000 0.961 200 R CA -0.643 55.331 56.100 -0.210 0.000 0.881 200 R CB 1.565 31.658 30.300 -0.346 0.000 1.159 200 R HN -0.018 nan 8.270 nan 0.000 0.450 201 K N 2.760 123.123 120.400 -0.062 0.000 2.380 201 K HA 0.063 4.382 4.320 -0.000 0.000 0.267 201 K C -1.310 175.275 176.600 -0.025 0.000 0.990 201 K CA -0.977 55.293 56.287 -0.029 0.000 0.946 201 K CB 0.464 32.955 32.500 -0.015 0.000 0.937 201 K HN 0.317 nan 8.250 nan 0.000 0.491 202 P HA 0.041 nan 4.420 nan 0.000 0.256 202 P C -0.704 176.595 177.300 -0.000 0.000 1.335 202 P CA 0.072 63.170 63.100 -0.002 0.000 0.808 202 P CB -0.460 31.243 31.700 0.004 0.000 1.305 203 c N 1.099 119.695 118.600 -0.007 0.000 4.167 203 c HA -0.116 4.454 4.570 -0.000 0.000 0.302 203 c C 1.067 175.165 174.090 0.012 0.000 1.384 203 c CA 0.948 57.277 56.329 0.001 0.000 2.041 203 c CB -3.114 39.399 42.510 0.004 0.000 1.303 203 c HN 0.520 nan 8.230 nan 0.000 0.718 204 D N -0.605 119.805 120.400 0.016 0.000 2.431 204 D HA 0.173 4.813 4.640 -0.000 0.000 0.213 204 D C 0.538 176.859 176.300 0.035 0.000 1.130 204 D CA 0.730 54.744 54.000 0.025 0.000 0.834 204 D CB 0.055 40.869 40.800 0.024 0.000 0.985 204 D HN 0.696 nan 8.370 nan 0.000 0.504 205 T N -2.684 111.893 114.554 0.038 0.000 2.942 205 T HA 0.702 5.052 4.350 -0.000 0.000 0.289 205 T C -0.270 174.462 174.700 0.054 0.000 1.044 205 T CA -0.958 61.175 62.100 0.054 0.000 1.023 205 T CB 2.535 71.445 68.868 0.070 0.000 1.123 205 T HN 0.100 nan 8.240 nan 0.000 0.512 206 M N 1.176 120.812 119.600 0.061 0.000 2.470 206 M HA 0.471 4.951 4.480 -0.000 0.000 0.285 206 M C -1.696 174.642 176.300 0.063 0.000 1.213 206 M CA -0.756 54.579 55.300 0.058 0.000 0.901 206 M CB 2.405 35.032 32.600 0.044 0.000 1.718 206 M HN 0.864 nan 8.290 nan 0.000 0.469 207 K N 3.775 124.214 120.400 0.066 0.000 2.227 207 K HA 0.598 4.918 4.320 -0.000 0.000 0.280 207 K C -1.287 175.337 176.600 0.040 0.000 1.041 207 K CA -0.560 55.763 56.287 0.060 0.000 0.905 207 K CB 0.861 33.406 32.500 0.075 0.000 1.068 207 K HN 0.548 nan 8.250 nan 0.000 0.470 208 V N 0.821 120.751 119.914 0.027 0.000 2.769 208 V HA 0.884 5.004 4.120 -0.000 0.000 0.312 208 V C 0.179 176.279 176.094 0.010 0.000 1.061 208 V CA 0.054 62.364 62.300 0.016 0.000 0.931 208 V CB 0.789 32.618 31.823 0.010 0.000 1.010 208 V HN 1.078 nan 8.190 nan 0.000 0.433 209 G N 2.025 110.830 108.800 0.008 0.000 2.855 209 G HA2 0.323 4.283 3.960 -0.000 0.000 0.352 209 G HA3 0.323 4.283 3.960 -0.000 0.000 0.352 209 G C 0.212 175.116 174.900 0.006 0.000 1.415 209 G CA -0.074 45.030 45.100 0.008 0.000 0.871 209 G HN 2.113 nan 8.290 nan 0.000 0.543 210 G N -0.440 108.365 108.800 0.007 0.000 2.528 210 G HA2 0.535 4.495 3.960 -0.000 0.000 0.289 210 G HA3 0.535 4.495 3.960 -0.000 0.000 0.289 210 G C 0.136 175.029 174.900 -0.011 0.000 1.192 210 G CA -0.184 44.915 45.100 -0.002 0.000 0.921 210 G HN 0.838 nan 8.290 nan 0.000 0.512 211 N N -0.458 118.220 118.700 -0.037 0.000 2.453 211 N HA 0.082 4.822 4.740 -0.000 0.000 0.253 211 N C 1.500 176.962 175.510 -0.080 0.000 1.252 211 N CA -0.368 52.635 53.050 -0.078 0.000 0.917 211 N CB 1.479 39.901 38.487 -0.109 0.000 1.117 211 N HN 0.316 nan 8.380 nan 0.000 0.442 212 L N -0.204 120.924 121.223 -0.159 0.000 2.341 212 L HA 0.007 4.347 4.340 -0.000 0.000 0.214 212 L C 0.214 176.954 176.870 -0.217 0.000 1.115 212 L CA 0.715 55.454 54.840 -0.168 0.000 0.820 212 L CB -0.364 41.426 42.059 -0.447 0.000 0.944 212 L HN 0.618 nan 8.230 nan 0.000 0.452 213 D N -2.761 117.461 120.400 -0.297 0.000 2.677 213 D HA 0.281 4.920 4.640 -0.000 0.000 0.298 213 D C -0.921 175.259 176.300 -0.201 0.000 1.250 213 D CA -0.599 53.259 54.000 -0.236 0.000 0.888 213 D CB 1.370 41.956 40.800 -0.357 0.000 1.397 213 D HN -0.305 nan 8.370 nan 0.000 0.461 214 S N -0.758 114.843 115.700 -0.164 0.000 2.756 214 S HA 0.600 5.070 4.470 -0.000 0.000 0.303 214 S C -0.491 174.004 174.600 -0.176 0.000 1.135 214 S CA -0.934 57.170 58.200 -0.160 0.000 1.066 214 S CB 0.890 64.021 63.200 -0.115 0.000 1.008 214 S HN 0.588 nan 8.310 nan 0.000 0.482 215 K N 1.177 121.441 120.400 -0.226 0.000 2.175 215 K HA 0.914 5.234 4.320 -0.000 0.000 0.257 215 K C -0.302 176.111 176.600 -0.312 0.000 1.026 215 K CA -1.282 54.860 56.287 -0.243 0.000 0.866 215 K CB 0.958 33.313 32.500 -0.243 0.000 1.474 215 K HN 0.551 nan 8.250 nan 0.000 0.442 216 G N -0.445 108.149 108.800 -0.343 0.000 2.684 216 G HA2 0.521 4.481 3.960 -0.000 0.000 0.290 216 G HA3 0.521 4.481 3.960 -0.000 0.000 0.290 216 G C -2.016 172.639 174.900 -0.409 0.000 1.425 216 G CA -0.632 44.206 45.100 -0.436 0.000 0.822 216 G HN 0.291 nan 8.290 nan 0.000 0.482 217 Y N -0.301 119.687 120.300 -0.520 0.000 2.334 217 Y HA 0.700 5.250 4.550 -0.000 0.000 0.328 217 Y C 0.900 176.468 175.900 -0.554 0.000 1.130 217 Y CA -0.929 56.803 58.100 -0.613 0.000 1.163 217 Y CB 2.030 39.890 38.460 -0.999 0.000 1.207 217 Y HN 0.719 nan 8.280 nan 0.000 0.471 218 G N 2.512 111.350 108.800 0.065 0.000 2.563 218 G HA2 0.575 4.535 3.960 -0.000 0.000 0.302 218 G HA3 0.575 4.535 3.960 -0.000 0.000 0.302 218 G C -1.399 173.874 174.900 0.621 0.000 1.301 218 G CA -0.823 44.486 45.100 0.349 0.000 0.965 218 G HN 0.378 nan 8.290 nan 0.000 0.480 219 I N 1.546 122.432 120.570 0.526 0.000 2.396 219 I HA 0.401 4.571 4.170 -0.000 0.000 0.289 219 I C 0.848 177.081 176.117 0.193 0.000 1.056 219 I CA -0.540 60.940 61.300 0.300 0.000 1.365 219 I CB 0.656 38.749 38.000 0.155 0.000 1.407 219 I HN 0.508 nan 8.210 nan 0.000 0.509 220 A N 5.930 128.778 122.820 0.046 0.000 2.325 220 A HA 0.878 5.198 4.320 -0.000 0.000 0.333 220 A C 0.131 177.592 177.584 -0.205 0.000 1.155 220 A CA -0.329 51.573 52.037 -0.225 0.000 0.814 220 A CB 1.118 19.828 19.000 -0.482 0.000 1.206 220 A HN 0.781 nan 8.150 nan 0.000 0.482 221 T N -0.773 113.627 114.554 -0.257 0.000 2.864 221 T HA 0.716 5.066 4.350 -0.000 0.000 0.299 221 T C -3.221 171.336 174.700 -0.238 0.000 1.166 221 T CA -1.971 60.007 62.100 -0.203 0.000 1.007 221 T CB 1.386 70.168 68.868 -0.144 0.000 1.219 221 T HN 0.296 nan 8.240 nan 0.000 0.506 222 P HA 0.194 nan 4.420 nan 0.000 0.269 222 P C -0.389 176.803 177.300 -0.180 0.000 1.209 222 P CA -0.433 62.544 63.100 -0.204 0.000 0.776 222 P CB 0.366 31.969 31.700 -0.161 0.000 0.876 223 K N 2.185 122.472 120.400 -0.188 0.000 2.466 223 K HA 0.149 4.469 4.320 -0.000 0.000 0.278 223 K C 1.198 177.735 176.600 -0.105 0.000 1.048 223 K CA 1.242 57.441 56.287 -0.147 0.000 1.088 223 K CB -0.824 31.590 32.500 -0.143 0.000 0.884 223 K HN 0.783 nan 8.250 nan 0.000 0.478 224 G N 2.154 110.904 108.800 -0.084 0.000 2.176 224 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.253 224 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.253 224 G C 0.132 174.996 174.900 -0.060 0.000 0.979 224 G CA 0.369 45.432 45.100 -0.061 0.000 0.641 224 G HN 0.708 nan 8.290 nan 0.000 0.530 225 S N 0.613 116.267 115.700 -0.076 0.000 2.552 225 S HA 0.390 4.860 4.470 -0.000 0.000 0.289 225 S C 1.925 176.492 174.600 -0.055 0.000 1.304 225 S CA 1.005 59.160 58.200 -0.074 0.000 1.063 225 S CB 0.702 63.844 63.200 -0.097 0.000 0.848 225 S HN 1.588 nan 8.310 nan 0.000 0.499 226 S N 4.759 120.431 115.700 -0.047 0.000 2.555 226 S HA -0.013 4.457 4.470 -0.000 0.000 0.230 226 S C 1.540 176.125 174.600 -0.025 0.000 0.978 226 S CA 0.397 58.580 58.200 -0.029 0.000 0.934 226 S CB -0.356 62.830 63.200 -0.023 0.000 0.766 226 S HN 0.766 nan 8.310 nan 0.000 0.533 227 L N 0.952 122.147 121.223 -0.046 0.000 2.341 227 L HA 0.231 4.571 4.340 -0.000 0.000 0.214 227 L C 2.437 179.297 176.870 -0.016 0.000 1.115 227 L CA 0.745 55.559 54.840 -0.043 0.000 0.820 227 L CB -0.862 41.127 42.059 -0.117 0.000 0.944 227 L HN 0.486 nan 8.230 nan 0.000 0.452 228 G N 0.318 109.102 108.800 -0.027 0.000 2.476 228 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.218 228 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.218 228 G C 1.270 176.179 174.900 0.016 0.000 1.164 228 G CA 1.163 46.257 45.100 -0.011 0.000 0.768 228 G HN 0.458 nan 8.290 nan 0.000 0.560 229 N N 1.248 119.957 118.700 0.015 0.000 2.043 229 N HA -0.040 4.700 4.740 -0.000 0.000 0.193 229 N C 2.407 177.939 175.510 0.036 0.000 1.037 229 N CA 2.133 55.197 53.050 0.023 0.000 0.851 229 N CB -0.553 37.945 38.487 0.018 0.000 1.027 229 N HN 0.254 nan 8.380 nan 0.000 0.422 230 A N -0.061 122.787 122.820 0.047 0.000 1.933 230 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 230 A C 2.489 180.116 177.584 0.073 0.000 1.175 230 A CA 1.602 53.678 52.037 0.065 0.000 0.628 230 A CB -0.928 18.126 19.000 0.091 0.000 0.814 230 A HN 0.215 nan 8.150 nan 0.000 0.444 231 V N 0.760 120.724 119.914 0.083 0.000 2.343 231 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 231 V C 2.453 178.583 176.094 0.060 0.000 1.051 231 V CA 2.360 64.711 62.300 0.085 0.000 1.036 231 V CB -1.000 30.872 31.823 0.082 0.000 0.654 231 V HN 0.781 nan 8.190 nan 0.000 0.451 232 N N 0.232 118.965 118.700 0.056 0.000 2.120 232 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 232 N C 1.680 177.212 175.510 0.037 0.000 1.024 232 N CA 1.608 54.692 53.050 0.057 0.000 0.852 232 N CB -0.281 38.237 38.487 0.053 0.000 1.003 232 N HN 0.438 nan 8.380 nan 0.000 0.424 233 L N -0.320 120.918 121.223 0.026 0.000 2.083 233 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 233 L C 2.434 179.291 176.870 -0.021 0.000 1.083 233 L CA 1.167 56.012 54.840 0.008 0.000 0.752 233 L CB -0.675 41.392 42.059 0.014 0.000 0.899 233 L HN 0.249 nan 8.230 nan 0.000 0.433 234 A N -0.215 122.591 122.820 -0.023 0.000 1.902 234 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 234 A C 2.357 179.882 177.584 -0.099 0.000 1.181 234 A CA 1.601 53.581 52.037 -0.096 0.000 0.623 234 A CB -0.766 18.209 19.000 -0.042 0.000 0.818 234 A HN 0.174 nan 8.150 nan 0.000 0.443 235 V N 0.269 120.172 119.914 -0.019 0.000 2.287 235 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 235 V C 2.583 178.688 176.094 0.018 0.000 1.053 235 V CA 2.043 64.358 62.300 0.025 0.000 1.027 235 V CB -0.755 31.131 31.823 0.106 0.000 0.646 235 V HN 0.577 nan 8.190 nan 0.000 0.447 236 L N -0.226 121.003 121.223 0.010 0.000 2.046 236 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 236 L C 2.578 179.433 176.870 -0.025 0.000 1.077 236 L CA 2.056 56.899 54.840 0.004 0.000 0.747 236 L CB -0.656 41.406 42.059 0.005 0.000 0.896 236 L HN 0.346 nan 8.230 nan 0.000 0.432 237 K N 0.882 121.241 120.400 -0.067 0.000 2.002 237 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 237 K C 2.178 178.711 176.600 -0.111 0.000 1.048 237 K CA 1.290 57.516 56.287 -0.102 0.000 0.930 237 K CB -0.122 32.271 32.500 -0.179 0.000 0.714 237 K HN 0.191 nan 8.250 nan 0.000 0.438 238 L N 1.160 122.294 121.223 -0.147 0.000 2.079 238 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 238 L C 2.421 179.278 176.870 -0.021 0.000 1.081 238 L CA 1.352 56.133 54.840 -0.099 0.000 0.752 238 L CB -0.640 41.361 42.059 -0.097 0.000 0.896 238 L HN 0.366 nan 8.230 nan 0.000 0.433 239 N N 0.347 119.049 118.700 0.004 0.000 2.106 239 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 239 N C 1.741 177.261 175.510 0.016 0.000 1.029 239 N CA 1.371 54.441 53.050 0.033 0.000 0.848 239 N CB 0.045 38.562 38.487 0.049 0.000 1.007 239 N HN 0.275 nan 8.380 nan 0.000 0.423 240 E N -0.320 119.881 120.200 0.001 0.000 2.204 240 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 240 E C 1.480 178.080 176.600 0.001 0.000 0.990 240 E CA 0.703 57.103 56.400 0.000 0.000 0.821 240 E CB -0.021 29.676 29.700 -0.006 0.000 0.750 240 E HN 0.562 nan 8.360 nan 0.000 0.477 241 Q N -0.846 118.952 119.800 -0.003 0.000 2.444 241 Q HA 0.057 4.397 4.340 -0.000 0.000 0.206 241 Q C 1.057 177.066 176.000 0.014 0.000 0.948 241 Q CA 0.449 56.255 55.803 0.004 0.000 0.946 241 Q CB 0.780 29.519 28.738 0.002 0.000 1.027 241 Q HN 0.391 nan 8.270 nan 0.000 0.513 242 G N 0.917 109.728 108.800 0.019 0.000 2.159 242 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 242 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 242 G C 0.581 175.504 174.900 0.038 0.000 0.977 242 G CA 0.294 45.411 45.100 0.029 0.000 0.652 242 G HN 0.382 nan 8.290 nan 0.000 0.531 243 L N 0.392 121.634 121.223 0.032 0.000 2.056 243 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 243 L C 2.744 179.643 176.870 0.048 0.000 1.078 243 L CA 2.432 57.292 54.840 0.033 0.000 0.749 243 L CB -0.798 41.271 42.059 0.017 0.000 0.901 243 L HN 0.481 nan 8.230 nan 0.000 0.433 244 L N -0.416 120.847 121.223 0.067 0.000 2.083 244 L HA -0.225 4.114 4.340 -0.000 0.000 0.209 244 L C 2.340 179.314 176.870 0.173 0.000 1.083 244 L CA 1.302 56.222 54.840 0.134 0.000 0.752 244 L CB -0.730 41.440 42.059 0.185 0.000 0.899 244 L HN 0.267 nan 8.230 nan 0.000 0.433 245 D N 0.190 120.660 120.400 0.117 0.000 2.144 245 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 245 D C 2.113 178.488 176.300 0.125 0.000 0.978 245 D CA 1.100 55.164 54.000 0.106 0.000 0.833 245 D CB 0.040 40.880 40.800 0.067 0.000 0.961 245 D HN 0.275 nan 8.370 nan 0.000 0.470 246 K N 0.782 121.245 120.400 0.105 0.000 2.057 246 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 246 K C 2.338 179.021 176.600 0.139 0.000 1.049 246 K CA 0.523 56.870 56.287 0.099 0.000 0.931 246 K CB -0.067 32.471 32.500 0.064 0.000 0.714 246 K HN 0.084 nan 8.250 nan 0.000 0.440 247 L N 0.907 122.228 121.223 0.162 0.000 2.046 247 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 247 L C 2.686 179.872 176.870 0.526 0.000 1.077 247 L CA 1.391 56.380 54.840 0.249 0.000 0.747 247 L CB -0.355 41.694 42.059 -0.016 0.000 0.896 247 L HN 0.267 nan 8.230 nan 0.000 0.432 248 K N 0.070 120.752 120.400 0.471 0.000 2.057 248 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 248 K C 1.921 178.733 176.600 0.353 0.000 1.050 248 K CA 1.356 57.834 56.287 0.318 0.000 0.935 248 K CB 0.055 32.496 32.500 -0.098 0.000 0.715 248 K HN 0.254 nan 8.250 nan 0.000 0.439 249 N N 1.354 120.231 118.700 0.295 0.000 2.120 249 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 249 N C 1.613 177.271 175.510 0.247 0.000 1.024 249 N CA 1.175 54.426 53.050 0.334 0.000 0.852 249 N CB -0.158 38.473 38.487 0.240 0.000 1.003 249 N HN 0.309 nan 8.380 nan 0.000 0.424 250 K N -0.116 120.374 120.400 0.150 0.000 2.032 250 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 250 K C 1.482 177.970 176.600 -0.187 0.000 1.048 250 K CA 1.347 57.579 56.287 -0.092 0.000 0.927 250 K CB -0.155 32.190 32.500 -0.257 0.000 0.712 250 K HN 0.195 nan 8.250 nan 0.000 0.441 251 W N -1.126 120.347 121.300 0.289 0.000 3.077 251 W HA 0.093 4.752 4.660 -0.000 0.000 0.266 251 W C 1.790 178.376 176.519 0.111 0.000 1.300 251 W CA -0.650 56.812 57.345 0.196 0.000 1.586 251 W CB 0.147 29.715 29.460 0.180 0.000 1.103 251 W HN 0.194 nan 8.180 nan 0.000 0.652 252 W N -2.266 119.040 121.300 0.010 0.000 2.922 252 W HA -0.005 4.655 4.660 -0.000 0.000 0.260 252 W C 1.275 177.516 176.519 -0.463 0.000 1.088 252 W CA 0.741 57.889 57.345 -0.329 0.000 1.694 252 W CB -0.469 28.424 29.460 -0.945 0.000 1.064 252 W HN -0.113 nan 8.180 nan 0.000 0.611 253 Y N -0.132 120.386 120.300 0.363 0.000 2.607 253 Y HA 0.065 4.615 4.550 -0.000 0.000 0.276 253 Y C 1.901 177.867 175.900 0.109 0.000 1.117 253 Y CA -0.079 58.140 58.100 0.198 0.000 1.273 253 Y CB -1.068 37.495 38.460 0.172 0.000 1.282 253 Y HN -0.262 nan 8.280 nan 0.000 0.514 254 D N 1.229 121.758 120.400 0.215 0.000 2.149 254 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 254 D C 0.803 177.139 176.300 0.060 0.000 1.001 254 D CA 1.663 55.725 54.000 0.103 0.000 0.849 254 D CB -0.143 40.676 40.800 0.031 0.000 0.939 254 D HN 0.314 nan 8.370 nan 0.000 0.449 255 K N 0.382 120.806 120.400 0.041 0.000 2.726 255 K HA 0.306 4.626 4.320 -0.000 0.000 0.209 255 K C 0.534 177.157 176.600 0.038 0.000 1.082 255 K CA -0.296 56.005 56.287 0.022 0.000 1.081 255 K CB 1.375 33.864 32.500 -0.017 0.000 0.830 255 K HN -0.031 nan 8.250 nan 0.000 0.470 256 G N 1.169 110.012 108.800 0.072 0.000 2.559 256 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.235 256 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.235 256 G C 0.195 175.114 174.900 0.031 0.000 1.266 256 G CA -0.193 44.941 45.100 0.057 0.000 0.847 256 G HN 0.336 nan 8.290 nan 0.000 0.583 257 E N -0.219 119.981 120.200 0.000 0.000 2.501 257 E HA 0.165 4.515 4.350 -0.000 0.000 0.200 257 E C 0.166 176.769 176.600 0.005 0.000 1.016 257 E CA -0.348 56.052 56.400 -0.000 0.000 0.921 257 E CB 0.357 30.046 29.700 -0.017 0.000 1.034 257 E HN 0.335 nan 8.360 nan 0.000 0.468 258 c N 0.000 118.610 118.600 0.017 0.000 2.653 258 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 258 c CA 0.000 56.342 56.329 0.021 0.000 1.963 258 c CB 0.000 42.522 42.510 0.020 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568