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 3caa_1_A DATA FIRST_RESID 27 DATA SEQUENCE ASANVDFAFS LYKQLVLKAP DKNVIFSPLS ISTALAFLSL GAHNTTLTEI DATA SEQUENCE LKGLKFNLTE TSEAEIHQSF QHLLRTLNQS SDELQLSMGN AMFVKEQLSL DATA SEQUENCE LDRFTEDAKR LYGSEAFATD FQDSAAAKKL INDYVKNGTR GKITDLIKDL DATA SEQUENCE DSQTMMVLVN YIFFKAKWEM PFDPQDTHQS RFYLSKKKWV MVPMMSLHHT DATA SEQUENCE IPYFRDEELS CTVVELKYTG NASALFILPD QDKMEEVEAM LLPETLKRWR DATA SEQUENCE DLEFREIGEL YLPKFSISRD YNLNDILLQL GIEEAFTSKA DLSGITGARN DATA SEQUENCE LAVSQVVHKA VLDVFEEGTE RSAATAVKIT LL 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.579 177.584 -0.008 0.000 1.274 27 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 27 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 28 S N 1.215 116.919 115.700 0.005 0.000 2.442 28 S HA 0.198 4.668 4.470 -0.001 0.000 0.236 28 S C 1.832 176.425 174.600 -0.012 0.000 1.007 28 S CA 1.605 59.804 58.200 -0.002 0.000 0.965 28 S CB -0.327 62.881 63.200 0.013 0.000 0.773 28 S HN 1.477 nan 8.310 nan 0.000 0.504 29 A N 2.986 125.791 122.820 -0.025 0.000 1.855 29 A HA -0.023 4.296 4.320 -0.001 0.000 0.213 29 A C 2.097 179.622 177.584 -0.098 0.000 1.195 29 A CA 1.464 53.427 52.037 -0.123 0.000 0.610 29 A CB -1.324 17.495 19.000 -0.302 0.000 0.837 29 A HN 0.605 nan 8.150 nan 0.000 0.444 30 N N 0.051 118.716 118.700 -0.058 0.000 2.137 30 N HA -0.159 4.581 4.740 -0.001 0.000 0.190 30 N C 1.354 176.894 175.510 0.051 0.000 1.017 30 N CA 2.013 55.095 53.050 0.054 0.000 0.859 30 N CB -0.306 38.216 38.487 0.058 0.000 1.002 30 N HN 0.155 nan 8.380 nan 0.000 0.428 31 V N 0.015 119.899 119.914 -0.049 0.000 2.548 31 V HA -0.136 3.983 4.120 -0.001 0.000 0.249 31 V C 1.931 177.925 176.094 -0.165 0.000 1.055 31 V CA 2.000 64.190 62.300 -0.183 0.000 1.065 31 V CB -0.703 31.008 31.823 -0.186 0.000 0.681 31 V HN 0.443 nan 8.190 nan 0.000 0.462 32 D N -0.344 120.049 120.400 -0.011 0.000 2.123 32 D HA -0.182 4.457 4.640 -0.001 0.000 0.200 32 D C 1.921 178.298 176.300 0.128 0.000 0.976 32 D CA 1.003 55.048 54.000 0.076 0.000 0.831 32 D CB -0.165 40.670 40.800 0.058 0.000 0.974 32 D HN 0.321 nan 8.370 nan 0.000 0.469 33 F N 1.278 121.197 119.950 -0.053 0.000 2.134 33 F HA -0.036 4.489 4.527 -0.003 0.000 0.299 33 F C 2.131 177.953 175.800 0.037 0.000 1.097 33 F CA 1.693 59.672 58.000 -0.035 0.000 1.264 33 F CB -0.747 38.206 39.000 -0.079 0.000 1.001 33 F HN 0.018 nan 8.300 nan 0.000 0.479 34 A N 0.148 122.953 122.820 -0.025 0.000 1.883 34 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 34 A C 2.098 179.798 177.584 0.194 0.000 1.186 34 A CA 1.903 53.962 52.037 0.036 0.000 0.624 34 A CB -1.484 17.496 19.000 -0.033 0.000 0.822 34 A HN 0.400 nan 8.150 nan 0.000 0.444 35 F N 0.505 120.498 119.950 0.072 0.000 2.259 35 F HA -0.036 4.490 4.527 -0.002 0.000 0.298 35 F C 2.789 178.614 175.800 0.041 0.000 1.088 35 F CA 0.786 58.835 58.000 0.081 0.000 1.358 35 F CB -0.962 38.053 39.000 0.024 0.000 1.040 35 F HN 0.146 nan 8.300 nan 0.000 0.505 36 S N 0.115 115.897 115.700 0.136 0.000 2.368 36 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 36 S C 2.079 176.617 174.600 -0.103 0.000 1.029 36 S CA 0.767 58.977 58.200 0.015 0.000 0.988 36 S CB -0.514 62.684 63.200 -0.004 0.000 0.838 36 S HN 0.200 nan 8.310 nan 0.000 0.462 37 L N 0.496 121.553 121.223 -0.276 0.000 2.056 37 L HA -0.018 4.321 4.340 -0.001 0.000 0.207 37 L C 1.959 178.581 176.870 -0.414 0.000 1.078 37 L CA 1.637 56.173 54.840 -0.505 0.000 0.749 37 L CB -0.871 40.649 42.059 -0.899 0.000 0.901 37 L HN 0.369 nan 8.230 nan 0.000 0.433 38 Y N 0.295 120.455 120.300 -0.233 0.000 2.097 38 Y HA -0.369 4.180 4.550 -0.002 0.000 0.282 38 Y C 2.508 178.369 175.900 -0.065 0.000 1.152 38 Y CA 2.164 60.241 58.100 -0.037 0.000 1.136 38 Y CB -0.137 38.482 38.460 0.265 0.000 0.975 38 Y HN 0.064 nan 8.280 nan 0.000 0.498 39 K N 0.143 120.569 120.400 0.043 0.000 2.044 39 K HA -0.234 4.085 4.320 -0.001 0.000 0.210 39 K C 2.095 178.603 176.600 -0.153 0.000 1.049 39 K CA 1.915 58.179 56.287 -0.038 0.000 0.927 39 K CB -0.400 32.107 32.500 0.012 0.000 0.713 39 K HN 0.351 nan 8.250 nan 0.000 0.443 40 Q N 0.145 119.838 119.800 -0.178 0.000 2.050 40 Q HA -0.079 4.261 4.340 -0.001 0.000 0.202 40 Q C 2.272 178.130 176.000 -0.236 0.000 0.980 40 Q CA 1.388 57.076 55.803 -0.191 0.000 0.840 40 Q CB -0.401 28.213 28.738 -0.207 0.000 0.898 40 Q HN 0.340 nan 8.270 nan 0.000 0.424 41 L N -0.211 120.807 121.223 -0.341 0.000 2.083 41 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 41 L C 2.395 179.121 176.870 -0.241 0.000 1.083 41 L CA 0.678 55.314 54.840 -0.341 0.000 0.752 41 L CB -0.457 41.312 42.059 -0.483 0.000 0.899 41 L HN 0.030 nan 8.230 nan 0.000 0.433 42 V N -0.104 119.625 119.914 -0.309 0.000 2.515 42 V HA -0.245 3.874 4.120 -0.001 0.000 0.250 42 V C 2.364 178.386 176.094 -0.119 0.000 1.058 42 V CA 1.295 63.459 62.300 -0.227 0.000 1.064 42 V CB -0.207 31.433 31.823 -0.304 0.000 0.675 42 V HN 0.348 nan 8.190 nan 0.000 0.461 43 L N -0.229 120.925 121.223 -0.115 0.000 2.046 43 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 43 L C 2.550 179.386 176.870 -0.057 0.000 1.077 43 L CA 1.847 56.645 54.840 -0.071 0.000 0.747 43 L CB -0.556 41.462 42.059 -0.069 0.000 0.896 43 L HN 0.314 nan 8.230 nan 0.000 0.432 44 K N 0.147 120.507 120.400 -0.067 0.000 2.147 44 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 44 K C 0.419 177.009 176.600 -0.016 0.000 1.049 44 K CA 1.137 57.400 56.287 -0.041 0.000 0.936 44 K CB 0.157 32.630 32.500 -0.046 0.000 0.722 44 K HN 0.258 nan 8.250 nan 0.000 0.446 45 A N 0.618 123.430 122.820 -0.014 0.000 3.005 45 A HA 0.312 4.631 4.320 -0.001 0.000 0.308 45 A C -2.489 175.094 177.584 -0.000 0.000 1.173 45 A CA -1.019 51.022 52.037 0.007 0.000 0.796 45 A CB 0.906 19.927 19.000 0.035 0.000 1.325 45 A HN 0.035 nan 8.150 nan 0.000 0.467 46 P HA -0.025 nan 4.420 nan 0.000 0.230 46 P C 0.298 177.612 177.300 0.023 0.000 1.158 46 P CA 1.147 64.247 63.100 -0.001 0.000 0.769 46 P CB 0.374 32.075 31.700 0.000 0.000 0.807 47 D N -1.244 119.174 120.400 0.030 0.000 2.398 47 D HA 0.099 4.738 4.640 -0.001 0.000 0.210 47 D C 0.440 176.772 176.300 0.053 0.000 1.094 47 D CA 0.232 54.259 54.000 0.045 0.000 0.839 47 D CB 0.603 41.427 40.800 0.040 0.000 0.963 47 D HN 0.234 nan 8.370 nan 0.000 0.506 48 K N 0.918 121.349 120.400 0.051 0.000 2.106 48 K HA 0.245 4.565 4.320 -0.001 0.000 0.246 48 K C 0.297 176.945 176.600 0.081 0.000 0.987 48 K CA -0.712 55.610 56.287 0.058 0.000 0.904 48 K CB 1.138 33.669 32.500 0.053 0.000 1.071 48 K HN -0.192 nan 8.250 nan 0.000 0.453 49 N N 0.490 119.237 118.700 0.079 0.000 2.441 49 N HA 0.039 4.779 4.740 -0.001 0.000 0.251 49 N C -0.793 174.819 175.510 0.170 0.000 1.242 49 N CA 0.064 53.180 53.050 0.109 0.000 0.898 49 N CB 0.640 39.177 38.487 0.083 0.000 1.100 49 N HN 0.110 nan 8.380 nan 0.000 0.443 50 V N 2.933 122.985 119.914 0.230 0.000 2.555 50 V HA 0.571 4.690 4.120 -0.001 0.000 0.302 50 V C 0.077 176.399 176.094 0.380 0.000 1.038 50 V CA -0.607 61.896 62.300 0.339 0.000 0.887 50 V CB 1.278 33.282 31.823 0.301 0.000 0.991 50 V HN 0.458 nan 8.190 nan 0.000 0.434 51 I N 6.207 127.070 120.570 0.489 0.000 2.611 51 I HA 0.581 4.751 4.170 -0.001 0.000 0.287 51 I C -1.056 175.376 176.117 0.526 0.000 1.184 51 I CA -0.298 61.224 61.300 0.370 0.000 1.054 51 I CB 1.687 39.836 38.000 0.249 0.000 1.257 51 I HN 0.662 nan 8.210 nan 0.000 0.435 52 F N 2.972 123.097 119.950 0.293 0.000 2.686 52 F HA 0.765 5.292 4.527 0.001 0.000 0.311 52 F C -0.963 175.007 175.800 0.285 0.000 1.128 52 F CA -1.223 56.998 58.000 0.369 0.000 0.946 52 F CB 1.709 40.874 39.000 0.275 0.000 1.336 52 F HN 0.232 nan 8.300 nan 0.000 0.457 53 S N 1.984 117.953 115.700 0.447 0.000 2.566 53 S HA 0.539 5.008 4.470 -0.001 0.000 0.324 53 S C -2.238 172.545 174.600 0.306 0.000 1.081 53 S CA -1.525 56.802 58.200 0.211 0.000 1.105 53 S CB 1.195 64.548 63.200 0.255 0.000 0.981 53 S HN 0.492 nan 8.310 nan 0.000 0.464 54 P HA -0.067 nan 4.420 nan 0.000 0.216 54 P C 1.570 179.079 177.300 0.348 0.000 1.153 54 P CA 0.834 64.151 63.100 0.361 0.000 0.848 54 P CB 0.106 31.966 31.700 0.268 0.000 0.787 55 L N -0.927 120.446 121.223 0.249 0.000 2.012 55 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 55 L C 2.611 179.640 176.870 0.265 0.000 1.073 55 L CA 1.950 56.945 54.840 0.258 0.000 0.748 55 L CB -1.127 41.038 42.059 0.177 0.000 0.891 55 L HN 0.078 nan 8.230 nan 0.000 0.431 56 S N 0.066 115.922 115.700 0.260 0.000 2.359 56 S HA -0.188 4.281 4.470 -0.001 0.000 0.224 56 S C 1.910 176.652 174.600 0.236 0.000 1.035 56 S CA 1.371 59.737 58.200 0.276 0.000 1.018 56 S CB -0.242 63.203 63.200 0.408 0.000 0.876 56 S HN 0.282 nan 8.310 nan 0.000 0.448 57 I N 1.004 121.694 120.570 0.201 0.000 2.142 57 I HA -0.149 4.020 4.170 -0.001 0.000 0.240 57 I C 2.693 178.902 176.117 0.154 0.000 1.078 57 I CA 1.284 62.672 61.300 0.147 0.000 1.343 57 I CB -0.574 37.488 38.000 0.103 0.000 1.046 57 I HN 0.256 nan 8.210 nan 0.000 0.405 58 S N 0.295 116.119 115.700 0.206 0.000 2.359 58 S HA -0.228 4.241 4.470 -0.001 0.000 0.223 58 S C 2.083 176.557 174.600 -0.210 0.000 1.039 58 S CA 2.224 60.433 58.200 0.015 0.000 1.042 58 S CB -0.643 62.712 63.200 0.257 0.000 0.915 58 S HN 0.470 nan 8.310 nan 0.000 0.439 59 T N 2.225 116.707 114.554 -0.119 0.000 2.759 59 T HA -0.083 4.266 4.350 -0.001 0.000 0.269 59 T C 2.031 176.621 174.700 -0.183 0.000 1.042 59 T CA 1.289 63.220 62.100 -0.283 0.000 1.140 59 T CB -0.471 68.435 68.868 0.065 0.000 0.864 59 T HN 0.487 nan 8.240 nan 0.000 0.455 60 A N 0.657 123.464 122.820 -0.022 0.000 2.014 60 A HA 0.171 4.490 4.320 -0.001 0.000 0.218 60 A C 2.213 179.762 177.584 -0.057 0.000 1.163 60 A CA 0.818 52.880 52.037 0.042 0.000 0.652 60 A CB -0.547 18.523 19.000 0.115 0.000 0.808 60 A HN 0.479 nan 8.150 nan 0.000 0.449 61 L N -1.176 119.983 121.223 -0.108 0.000 2.179 61 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 61 L C 2.956 179.728 176.870 -0.163 0.000 1.096 61 L CA 0.754 55.521 54.840 -0.122 0.000 0.779 61 L CB -0.349 41.648 42.059 -0.103 0.000 0.922 61 L HN 0.409 nan 8.230 nan 0.000 0.443 62 A N -0.074 122.583 122.820 -0.272 0.000 1.897 62 A HA -0.221 4.098 4.320 -0.001 0.000 0.215 62 A C 2.157 179.574 177.584 -0.277 0.000 1.181 62 A CA 0.990 52.854 52.037 -0.289 0.000 0.620 62 A CB -0.662 18.001 19.000 -0.561 0.000 0.821 62 A HN 0.356 nan 8.150 nan 0.000 0.443 63 F N 0.818 120.310 119.950 -0.764 0.000 2.095 63 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 63 F C 1.867 177.494 175.800 -0.288 0.000 1.104 63 F CA 1.623 59.094 58.000 -0.883 0.000 1.232 63 F CB -0.938 37.627 39.000 -0.724 0.000 0.987 63 F HN 0.216 nan 8.300 nan 0.000 0.475 64 L N 0.458 121.556 121.223 -0.208 0.000 2.043 64 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 64 L C 2.325 179.136 176.870 -0.099 0.000 1.075 64 L CA 2.225 56.935 54.840 -0.216 0.000 0.752 64 L CB -1.417 40.520 42.059 -0.203 0.000 0.891 64 L HN 0.099 nan 8.230 nan 0.000 0.432 65 S N -0.540 115.139 115.700 -0.036 0.000 2.493 65 S HA -0.132 4.337 4.470 -0.001 0.000 0.243 65 S C 1.872 176.560 174.600 0.146 0.000 0.991 65 S CA 1.085 59.308 58.200 0.038 0.000 0.957 65 S CB -0.483 62.752 63.200 0.059 0.000 0.756 65 S HN 0.453 nan 8.310 nan 0.000 0.521 66 L N 0.519 121.877 121.223 0.226 0.000 1.976 66 L HA -0.088 4.251 4.340 -0.001 0.000 0.209 66 L C 2.347 179.288 176.870 0.119 0.000 1.071 66 L CA 1.381 56.381 54.840 0.268 0.000 0.746 66 L CB -0.789 41.516 42.059 0.410 0.000 0.890 66 L HN 0.412 nan 8.230 nan 0.000 0.432 67 G N -0.713 108.082 108.800 -0.008 0.000 3.379 67 G HA2 0.394 4.353 3.960 -0.001 0.000 0.253 67 G HA3 0.394 4.353 3.960 -0.001 0.000 0.253 67 G C 0.117 174.746 174.900 -0.452 0.000 1.262 67 G CA 0.290 45.165 45.100 -0.375 0.000 0.959 67 G HN 0.325 nan 8.290 nan 0.000 0.524 68 A N 0.110 122.727 122.820 -0.338 0.000 2.325 68 A HA 0.822 5.141 4.320 -0.001 0.000 0.333 68 A C -0.825 176.569 177.584 -0.317 0.000 1.155 68 A CA -0.653 51.205 52.037 -0.299 0.000 0.814 68 A CB 1.153 20.065 19.000 -0.147 0.000 1.206 68 A HN 0.505 nan 8.150 nan 0.000 0.482 69 H N 0.936 119.985 119.070 -0.034 0.000 2.797 69 H HA 0.437 4.991 4.556 -0.002 0.000 0.372 69 H C 0.310 175.629 175.328 -0.015 0.000 1.168 69 H CA -0.616 55.422 56.048 -0.017 0.000 1.163 69 H CB 1.250 30.997 29.762 -0.024 0.000 1.778 69 H HN 0.912 nan 8.280 nan 0.000 0.551 70 N N -0.461 118.325 118.700 0.143 0.000 1.177 70 N HA -0.296 4.443 4.740 -0.001 0.000 0.103 70 N C 1.100 176.639 175.510 0.048 0.000 0.767 70 N CA 1.609 54.700 53.050 0.069 0.000 0.829 70 N CB -1.275 37.239 38.487 0.045 0.000 0.988 70 N HN 0.711 nan 8.380 nan 0.000 0.668 71 T N 0.607 115.181 114.554 0.033 0.000 2.653 71 T HA -0.231 4.118 4.350 -0.001 0.000 0.267 71 T C 1.902 176.613 174.700 0.019 0.000 1.037 71 T CA 2.921 65.036 62.100 0.026 0.000 1.159 71 T CB -0.871 68.010 68.868 0.021 0.000 0.859 71 T HN 0.594 nan 8.240 nan 0.000 0.449 72 T N 2.242 116.801 114.554 0.008 0.000 2.595 72 T HA -0.086 4.263 4.350 -0.001 0.000 0.264 72 T C 1.913 176.604 174.700 -0.014 0.000 1.058 72 T CA 1.371 63.459 62.100 -0.019 0.000 1.166 72 T CB -0.692 68.148 68.868 -0.046 0.000 0.863 72 T HN 0.177 nan 8.240 nan 0.000 0.415 73 L N 0.966 122.189 121.223 0.002 0.000 2.013 73 L HA -0.131 4.208 4.340 -0.001 0.000 0.212 73 L C 2.476 179.365 176.870 0.032 0.000 1.073 73 L CA 1.957 56.806 54.840 0.015 0.000 0.753 73 L CB -1.203 40.881 42.059 0.042 0.000 0.890 73 L HN 0.235 nan 8.230 nan 0.000 0.432 74 T N -0.792 113.785 114.554 0.039 0.000 2.995 74 T HA -0.104 4.245 4.350 -0.001 0.000 0.269 74 T C 1.635 176.363 174.700 0.046 0.000 1.091 74 T CA 1.228 63.356 62.100 0.046 0.000 1.128 74 T CB -0.153 68.741 68.868 0.044 0.000 0.891 74 T HN 0.492 nan 8.240 nan 0.000 0.492 75 E N 0.510 120.731 120.200 0.034 0.000 2.158 75 E HA 0.044 4.394 4.350 -0.001 0.000 0.191 75 E C 2.037 178.657 176.600 0.033 0.000 0.982 75 E CA 0.639 57.061 56.400 0.035 0.000 0.823 75 E CB -0.046 29.673 29.700 0.032 0.000 0.766 75 E HN 0.497 nan 8.360 nan 0.000 0.468 76 I N 1.015 121.595 120.570 0.017 0.000 2.286 76 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 76 I C 2.309 178.445 176.117 0.031 0.000 1.104 76 I CA 0.921 62.223 61.300 0.003 0.000 1.397 76 I CB -0.205 37.779 38.000 -0.027 0.000 1.072 76 I HN 0.093 nan 8.210 nan 0.000 0.417 77 L N 0.396 121.669 121.223 0.083 0.000 2.109 77 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 77 L C 2.479 179.459 176.870 0.184 0.000 1.086 77 L CA 1.134 56.097 54.840 0.204 0.000 0.760 77 L CB -0.592 41.574 42.059 0.179 0.000 0.910 77 L HN 0.154 nan 8.230 nan 0.000 0.437 78 K N 0.326 120.787 120.400 0.102 0.000 2.296 78 K HA 0.007 4.327 4.320 -0.001 0.000 0.200 78 K C 2.051 178.666 176.600 0.025 0.000 1.048 78 K CA 1.003 57.333 56.287 0.071 0.000 0.966 78 K CB -0.157 32.380 32.500 0.063 0.000 0.754 78 K HN 0.357 nan 8.250 nan 0.000 0.466 79 G N 1.376 110.186 108.800 0.018 0.000 2.402 79 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.216 79 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.216 79 G C 1.366 176.228 174.900 -0.064 0.000 1.162 79 G CA 0.162 45.273 45.100 0.019 0.000 0.777 79 G HN 0.163 nan 8.290 nan 0.000 0.539 80 L N -0.201 120.872 121.223 -0.250 0.000 2.650 80 L HA 0.095 4.434 4.340 -0.001 0.000 0.235 80 L C 0.961 177.425 176.870 -0.677 0.000 1.149 80 L CA 0.175 54.617 54.840 -0.663 0.000 0.887 80 L CB -0.015 41.730 42.059 -0.524 0.000 1.021 80 L HN 0.099 nan 8.230 nan 0.000 0.441 81 K N -1.921 118.287 120.400 -0.320 0.000 3.467 81 K HA -0.185 4.134 4.320 -0.001 0.000 0.309 81 K C -0.307 176.148 176.600 -0.242 0.000 1.350 81 K CA 0.794 56.946 56.287 -0.225 0.000 0.934 81 K CB -2.257 30.163 32.500 -0.133 0.000 1.312 81 K HN 0.138 nan 8.250 nan 0.000 0.461 82 F N 1.747 121.700 119.950 0.004 0.000 2.412 82 F HA 0.233 4.760 4.527 -0.001 0.000 0.348 82 F C 1.476 177.283 175.800 0.012 0.000 1.102 82 F CA -1.011 56.992 58.000 0.006 0.000 1.196 82 F CB 0.413 39.413 39.000 0.000 0.000 1.144 82 F HN -0.117 nan 8.300 nan 0.000 0.541 83 N N 4.254 123.084 118.700 0.215 0.000 2.482 83 N HA 0.094 4.833 4.740 -0.001 0.000 0.242 83 N C 0.620 176.195 175.510 0.108 0.000 1.100 83 N CA 0.047 53.170 53.050 0.123 0.000 0.946 83 N CB 0.421 38.962 38.487 0.090 0.000 1.227 83 N HN 0.695 nan 8.380 nan 0.000 0.508 84 L N 2.101 123.381 121.223 0.095 0.000 2.633 84 L HA -0.067 4.272 4.340 -0.001 0.000 0.235 84 L C 1.806 178.702 176.870 0.042 0.000 1.163 84 L CA 0.548 55.427 54.840 0.065 0.000 0.859 84 L CB -0.385 41.712 42.059 0.064 0.000 0.973 84 L HN 0.417 nan 8.230 nan 0.000 0.451 85 T N -1.140 113.439 114.554 0.042 0.000 2.770 85 T HA -0.093 4.256 4.350 -0.001 0.000 0.263 85 T C 1.701 176.416 174.700 0.025 0.000 1.039 85 T CA 0.984 63.102 62.100 0.030 0.000 1.142 85 T CB 0.016 68.901 68.868 0.030 0.000 0.868 85 T HN 0.296 nan 8.240 nan 0.000 0.435 86 E N 1.367 121.585 120.200 0.030 0.000 2.005 86 E HA 0.044 4.393 4.350 -0.001 0.000 0.191 86 E C 1.075 177.681 176.600 0.010 0.000 0.987 86 E CA 0.880 57.294 56.400 0.023 0.000 0.814 86 E CB -0.900 28.820 29.700 0.033 0.000 0.772 86 E HN 0.300 nan 8.360 nan 0.000 0.453 87 T N 2.369 116.928 114.554 0.007 0.000 2.889 87 T HA 0.271 4.621 4.350 -0.001 0.000 0.291 87 T C 0.355 175.030 174.700 -0.041 0.000 0.995 87 T CA -0.336 61.746 62.100 -0.031 0.000 1.092 87 T CB 1.180 70.008 68.868 -0.068 0.000 0.954 87 T HN 0.191 nan 8.240 nan 0.000 0.506 88 S N 1.702 117.376 115.700 -0.044 0.000 2.652 88 S HA 0.207 4.676 4.470 -0.001 0.000 0.270 88 S C 1.268 175.840 174.600 -0.046 0.000 1.243 88 S CA -0.632 57.552 58.200 -0.026 0.000 0.999 88 S CB 0.930 64.124 63.200 -0.008 0.000 0.973 88 S HN 0.822 nan 8.310 nan 0.000 0.544 89 E N 1.075 121.274 120.200 -0.001 0.000 2.216 89 E HA 0.098 4.447 4.350 -0.001 0.000 0.192 89 E C 1.844 178.541 176.600 0.162 0.000 0.988 89 E CA 0.704 57.119 56.400 0.025 0.000 0.834 89 E CB -0.521 29.227 29.700 0.080 0.000 0.772 89 E HN 0.715 nan 8.360 nan 0.000 0.479 90 A N 1.462 124.356 122.820 0.123 0.000 1.972 90 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 90 A C 2.153 179.785 177.584 0.080 0.000 1.169 90 A CA 1.624 53.731 52.037 0.117 0.000 0.635 90 A CB -0.520 18.506 19.000 0.045 0.000 0.810 90 A HN 0.425 nan 8.150 nan 0.000 0.446 91 E N -0.155 120.052 120.200 0.012 0.000 2.016 91 E HA -0.136 4.213 4.350 -0.001 0.000 0.190 91 E C 1.845 178.397 176.600 -0.080 0.000 0.985 91 E CA 1.138 57.513 56.400 -0.043 0.000 0.802 91 E CB -0.238 29.421 29.700 -0.069 0.000 0.762 91 E HN 0.598 nan 8.360 nan 0.000 0.448 92 I N 1.087 121.556 120.570 -0.168 0.000 2.194 92 I HA -0.328 3.841 4.170 -0.001 0.000 0.246 92 I C 2.436 178.503 176.117 -0.082 0.000 1.093 92 I CA 1.262 62.382 61.300 -0.300 0.000 1.355 92 I CB -0.387 37.264 38.000 -0.581 0.000 1.046 92 I HN 0.308 nan 8.210 nan 0.000 0.413 93 H N 0.491 119.581 119.070 0.033 0.000 2.387 93 H HA -0.160 4.395 4.556 -0.001 0.000 0.299 93 H C 2.220 177.530 175.328 -0.030 0.000 1.090 93 H CA 1.385 57.484 56.048 0.085 0.000 1.332 93 H CB -0.106 29.704 29.762 0.081 0.000 1.386 93 H HN 0.540 nan 8.280 nan 0.000 0.516 94 Q N 0.134 119.972 119.800 0.064 0.000 2.123 94 Q HA -0.065 4.274 4.340 -0.001 0.000 0.199 94 Q C 2.468 178.457 176.000 -0.019 0.000 0.966 94 Q CA 1.160 56.957 55.803 -0.009 0.000 0.845 94 Q CB 0.162 28.878 28.738 -0.036 0.000 0.907 94 Q HN 0.293 nan 8.270 nan 0.000 0.439 95 S N 0.555 116.222 115.700 -0.055 0.000 2.382 95 S HA -0.119 4.351 4.470 -0.001 0.000 0.228 95 S C 1.532 176.044 174.600 -0.146 0.000 1.027 95 S CA 1.069 59.211 58.200 -0.098 0.000 0.991 95 S CB -0.243 62.837 63.200 -0.199 0.000 0.823 95 S HN 0.251 nan 8.310 nan 0.000 0.469 96 F N 1.806 121.737 119.950 -0.031 0.000 2.163 96 F HA -0.040 4.485 4.527 -0.002 0.000 0.297 96 F C 2.737 178.447 175.800 -0.150 0.000 1.094 96 F CA 1.115 59.082 58.000 -0.055 0.000 1.290 96 F CB -0.673 38.317 39.000 -0.016 0.000 1.017 96 F HN 0.215 nan 8.300 nan 0.000 0.483 97 Q N -0.803 118.957 119.800 -0.068 0.000 2.170 97 Q HA -0.283 4.056 4.340 -0.001 0.000 0.203 97 Q C 2.129 178.130 176.000 0.001 0.000 0.976 97 Q CA 1.842 57.577 55.803 -0.113 0.000 0.858 97 Q CB -0.311 28.352 28.738 -0.125 0.000 0.907 97 Q HN 0.468 nan 8.270 nan 0.000 0.433 98 H N 0.265 119.288 119.070 -0.079 0.000 2.299 98 H HA -0.116 4.439 4.556 -0.002 0.000 0.302 98 H C 1.851 177.153 175.328 -0.044 0.000 1.078 98 H CA 1.745 57.756 56.048 -0.061 0.000 1.323 98 H CB -0.368 29.353 29.762 -0.069 0.000 1.381 98 H HN 0.311 nan 8.280 nan 0.000 0.498 99 L N 0.051 121.203 121.223 -0.118 0.000 2.017 99 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 99 L C 2.294 179.122 176.870 -0.069 0.000 1.073 99 L CA 1.461 56.220 54.840 -0.135 0.000 0.745 99 L CB -0.775 41.245 42.059 -0.065 0.000 0.894 99 L HN 0.350 nan 8.230 nan 0.000 0.432 100 L N -0.791 120.423 121.223 -0.014 0.000 2.127 100 L HA -0.243 4.096 4.340 -0.001 0.000 0.211 100 L C 2.690 179.544 176.870 -0.026 0.000 1.089 100 L CA 1.258 56.096 54.840 -0.004 0.000 0.757 100 L CB -0.384 41.672 42.059 -0.006 0.000 0.899 100 L HN 0.247 nan 8.230 nan 0.000 0.434 101 R N -0.692 119.780 120.500 -0.047 0.000 2.189 101 R HA -0.098 4.242 4.340 -0.001 0.000 0.223 101 R C 1.367 177.637 176.300 -0.049 0.000 1.092 101 R CA 1.437 57.513 56.100 -0.040 0.000 0.989 101 R CB -0.361 29.924 30.300 -0.025 0.000 0.876 101 R HN 0.406 nan 8.270 nan 0.000 0.457 102 T N -1.674 112.833 114.554 -0.079 0.000 3.467 102 T HA 0.150 4.499 4.350 -0.001 0.000 0.232 102 T C 0.915 175.606 174.700 -0.015 0.000 0.876 102 T CA -0.044 62.018 62.100 -0.062 0.000 0.939 102 T CB -0.014 68.789 68.868 -0.108 0.000 1.165 102 T HN 0.145 nan 8.240 nan 0.000 0.615 103 L N 1.279 122.502 121.223 -0.000 0.000 2.693 103 L HA 0.184 4.524 4.340 -0.001 0.000 0.235 103 L C 2.158 179.042 176.870 0.023 0.000 1.127 103 L CA 0.052 54.907 54.840 0.025 0.000 0.914 103 L CB -0.084 41.991 42.059 0.027 0.000 1.193 103 L HN 0.419 nan 8.230 nan 0.000 0.502 104 N N 0.710 119.415 118.700 0.010 0.000 2.322 104 N HA -0.282 4.458 4.740 -0.001 0.000 0.189 104 N C 0.666 176.186 175.510 0.015 0.000 1.012 104 N CA 0.707 53.763 53.050 0.009 0.000 0.880 104 N CB -0.525 37.963 38.487 0.002 0.000 0.967 104 N HN 0.488 nan 8.380 nan 0.000 0.439 105 Q N 0.916 120.728 119.800 0.020 0.000 3.179 105 Q HA -0.193 4.146 4.340 -0.001 0.000 0.167 105 Q C -1.241 174.770 176.000 0.018 0.000 1.666 105 Q CA 0.681 56.498 55.803 0.025 0.000 0.398 105 Q CB -0.425 28.336 28.738 0.039 0.000 0.820 105 Q HN 0.373 nan 8.270 nan 0.000 0.402 106 S N 3.947 119.656 115.700 0.015 0.000 2.455 106 S HA 0.159 4.628 4.470 -0.001 0.000 0.278 106 S C 0.553 175.155 174.600 0.003 0.000 1.216 106 S CA -0.008 58.198 58.200 0.010 0.000 1.055 106 S CB 0.801 64.008 63.200 0.013 0.000 0.939 106 S HN 0.582 nan 8.310 nan 0.000 0.494 107 S N 2.275 117.976 115.700 0.002 0.000 2.942 107 S HA -0.018 4.452 4.470 -0.001 0.000 0.244 107 S C 0.420 175.015 174.600 -0.008 0.000 1.011 107 S CA -0.411 57.786 58.200 -0.006 0.000 1.102 107 S CB -0.660 62.539 63.200 -0.002 0.000 0.812 107 S HN 0.798 nan 8.310 nan 0.000 0.486 108 D N 1.870 122.266 120.400 -0.006 0.000 2.631 108 D HA 0.084 4.723 4.640 -0.001 0.000 0.227 108 D C 0.017 176.311 176.300 -0.010 0.000 1.146 108 D CA -0.316 53.683 54.000 -0.002 0.000 1.009 108 D CB -0.126 40.678 40.800 0.008 0.000 1.057 108 D HN -0.029 nan 8.370 nan 0.000 0.509 109 E N -0.408 119.779 120.200 -0.022 0.000 2.553 109 E HA -0.217 4.132 4.350 -0.001 0.000 0.264 109 E C -0.792 175.750 176.600 -0.096 0.000 1.068 109 E CA 0.246 56.621 56.400 -0.041 0.000 0.774 109 E CB -1.629 28.063 29.700 -0.014 0.000 1.349 109 E HN 0.583 nan 8.360 nan 0.000 0.404 110 L N 0.320 121.481 121.223 -0.104 0.000 2.614 110 L HA 0.319 4.658 4.340 -0.001 0.000 0.264 110 L C -1.304 175.492 176.870 -0.123 0.000 0.940 110 L CA -0.268 54.469 54.840 -0.171 0.000 0.903 110 L CB 1.665 43.659 42.059 -0.108 0.000 1.306 110 L HN -0.111 nan 8.230 nan 0.000 0.410 111 Q N 5.083 124.780 119.800 -0.171 0.000 2.333 111 Q HA 0.724 5.063 4.340 -0.001 0.000 0.267 111 Q C -1.580 174.442 176.000 0.037 0.000 1.012 111 Q CA -0.338 55.453 55.803 -0.019 0.000 0.824 111 Q CB 2.830 31.620 28.738 0.087 0.000 1.290 111 Q HN 0.694 nan 8.270 nan 0.000 0.449 112 L N 1.506 122.805 121.223 0.127 0.000 2.482 112 L HA 0.609 4.948 4.340 -0.001 0.000 0.263 112 L C -0.993 175.992 176.870 0.192 0.000 0.957 112 L CA -0.604 54.350 54.840 0.189 0.000 0.836 112 L CB 2.460 44.608 42.059 0.148 0.000 1.324 112 L HN 0.755 nan 8.230 nan 0.000 0.406 113 S N 2.598 118.446 115.700 0.246 0.000 2.605 113 S HA 0.575 5.045 4.470 -0.001 0.000 0.279 113 S C -1.053 173.667 174.600 0.199 0.000 1.166 113 S CA -0.778 57.552 58.200 0.216 0.000 0.975 113 S CB 1.586 64.934 63.200 0.247 0.000 1.111 113 S HN 0.639 nan 8.310 nan 0.000 0.465 114 M N 2.969 122.587 119.600 0.031 0.000 2.654 114 M HA 0.867 5.346 4.480 -0.001 0.000 0.310 114 M C -0.163 175.903 176.300 -0.389 0.000 1.211 114 M CA 0.198 55.402 55.300 -0.161 0.000 0.947 114 M CB 1.913 34.484 32.600 -0.047 0.000 1.647 114 M HN 1.138 nan 8.290 nan 0.000 0.481 115 G N 1.728 110.130 108.800 -0.664 0.000 2.733 115 G HA2 0.443 4.403 3.960 -0.001 0.000 0.297 115 G HA3 0.443 4.403 3.960 -0.001 0.000 0.297 115 G C -2.256 172.550 174.900 -0.157 0.000 1.452 115 G CA -0.730 44.083 45.100 -0.477 0.000 0.940 115 G HN 0.659 nan 8.290 nan 0.000 0.547 116 N N -0.416 118.327 118.700 0.071 0.000 2.225 116 N HA 0.853 5.593 4.740 -0.001 0.000 0.298 116 N C -0.507 175.118 175.510 0.191 0.000 1.076 116 N CA -0.136 52.979 53.050 0.108 0.000 0.792 116 N CB 2.430 40.812 38.487 -0.175 0.000 1.498 116 N HN 1.033 nan 8.380 nan 0.000 0.474 117 A N 0.935 123.919 122.820 0.273 0.000 2.602 117 A HA 0.786 5.105 4.320 -0.001 0.000 0.290 117 A C -1.508 176.227 177.584 0.252 0.000 1.114 117 A CA -0.631 51.469 52.037 0.106 0.000 0.683 117 A CB 1.986 20.886 19.000 -0.167 0.000 1.281 117 A HN 0.590 nan 8.150 nan 0.000 0.416 118 M N 1.467 121.085 119.600 0.030 0.000 2.182 118 M HA 0.533 5.013 4.480 -0.001 0.000 0.266 118 M C -2.265 174.066 176.300 0.052 0.000 0.989 118 M CA -0.262 55.123 55.300 0.143 0.000 1.003 118 M CB 0.688 33.366 32.600 0.129 0.000 1.812 118 M HN 0.533 nan 8.290 nan 0.000 0.472 119 F N 4.936 124.977 119.950 0.152 0.000 2.351 119 F HA 0.404 4.931 4.527 -0.001 0.000 0.362 119 F C 0.058 176.005 175.800 0.244 0.000 1.131 119 F CA -0.488 57.630 58.000 0.197 0.000 1.187 119 F CB 0.604 39.715 39.000 0.186 0.000 1.434 119 F HN 0.231 nan 8.300 nan 0.000 0.553 120 V N 2.802 122.881 119.914 0.276 0.000 2.607 120 V HA 0.172 4.291 4.120 -0.001 0.000 0.289 120 V C 0.466 176.707 176.094 0.245 0.000 1.053 120 V CA -1.454 60.996 62.300 0.249 0.000 0.996 120 V CB 1.304 33.213 31.823 0.144 0.000 0.995 120 V HN 0.558 nan 8.190 nan 0.000 0.476 121 K N 3.241 123.822 120.400 0.300 0.000 2.484 121 K HA -0.012 4.308 4.320 -0.001 0.000 0.280 121 K C 0.396 177.074 176.600 0.131 0.000 1.013 121 K CA 0.011 56.455 56.287 0.261 0.000 1.029 121 K CB 0.311 32.980 32.500 0.282 0.000 0.902 121 K HN 0.822 nan 8.250 nan 0.000 0.481 122 E N 3.994 124.245 120.200 0.086 0.000 2.603 122 E HA -0.145 4.205 4.350 -0.001 0.000 0.242 122 E C -0.784 175.850 176.600 0.055 0.000 1.083 122 E CA 0.451 56.882 56.400 0.053 0.000 0.950 122 E CB 0.167 29.884 29.700 0.030 0.000 0.952 122 E HN 0.471 nan 8.360 nan 0.000 0.498 123 Q N 0.814 120.643 119.800 0.049 0.000 2.418 123 Q HA -0.188 4.152 4.340 -0.001 0.000 0.293 123 Q C -1.380 174.647 176.000 0.045 0.000 1.398 123 Q CA 0.444 56.271 55.803 0.041 0.000 0.720 123 Q CB -1.856 26.902 28.738 0.034 0.000 1.100 123 Q HN 0.455 nan 8.270 nan 0.000 0.381 124 L N -1.079 120.174 121.223 0.051 0.000 2.408 124 L HA 0.777 5.116 4.340 -0.001 0.000 0.268 124 L C -0.711 176.185 176.870 0.044 0.000 0.986 124 L CA -0.304 54.565 54.840 0.048 0.000 0.820 124 L CB 2.555 44.652 42.059 0.064 0.000 1.303 124 L HN 0.093 nan 8.230 nan 0.000 0.411 125 S N 5.148 120.868 115.700 0.033 0.000 2.454 125 S HA 0.802 5.271 4.470 -0.001 0.000 0.306 125 S C -0.603 174.020 174.600 0.038 0.000 1.100 125 S CA -0.541 57.680 58.200 0.035 0.000 1.087 125 S CB 0.966 64.182 63.200 0.027 0.000 1.019 125 S HN 0.586 nan 8.310 nan 0.000 0.480 126 L N 2.767 124.028 121.223 0.064 0.000 2.334 126 L HA 0.550 4.890 4.340 -0.001 0.000 0.273 126 L C -0.284 176.650 176.870 0.106 0.000 1.013 126 L CA -1.084 53.816 54.840 0.099 0.000 0.816 126 L CB 0.789 42.971 42.059 0.204 0.000 1.278 126 L HN 0.386 nan 8.230 nan 0.000 0.431 127 L N 1.800 123.095 121.223 0.120 0.000 2.559 127 L HA -0.059 4.280 4.340 -0.001 0.000 0.274 127 L C 0.950 177.897 176.870 0.127 0.000 1.205 127 L CA -0.034 54.874 54.840 0.113 0.000 0.907 127 L CB 0.342 42.473 42.059 0.120 0.000 1.153 127 L HN 0.691 nan 8.230 nan 0.000 0.490 128 D N 1.657 122.102 120.400 0.073 0.000 2.149 128 D HA -0.218 4.421 4.640 -0.001 0.000 0.194 128 D C 2.047 178.376 176.300 0.048 0.000 1.001 128 D CA 1.316 55.344 54.000 0.046 0.000 0.849 128 D CB 0.073 40.890 40.800 0.028 0.000 0.939 128 D HN 0.404 nan 8.370 nan 0.000 0.449 129 R N -0.154 120.386 120.500 0.067 0.000 2.127 129 R HA -0.116 4.223 4.340 -0.001 0.000 0.238 129 R C 1.932 178.293 176.300 0.102 0.000 1.134 129 R CA 0.922 57.062 56.100 0.068 0.000 0.975 129 R CB -1.009 29.337 30.300 0.076 0.000 0.865 129 R HN 0.223 nan 8.270 nan 0.000 0.447 130 F N 0.550 120.500 119.950 0.001 0.000 2.074 130 F HA -0.059 4.467 4.527 -0.001 0.000 0.293 130 F C 1.914 177.724 175.800 0.018 0.000 1.116 130 F CA 2.145 60.147 58.000 0.002 0.000 1.212 130 F CB -1.019 37.974 39.000 -0.012 0.000 0.998 130 F HN 0.032 nan 8.300 nan 0.000 0.471 131 T N 0.486 114.970 114.554 -0.116 0.000 2.620 131 T HA -0.304 4.045 4.350 -0.001 0.000 0.267 131 T C 1.738 176.329 174.700 -0.181 0.000 1.044 131 T CA 2.282 64.271 62.100 -0.184 0.000 1.161 131 T CB -0.501 68.339 68.868 -0.046 0.000 0.862 131 T HN 0.365 nan 8.240 nan 0.000 0.438 132 E N 0.460 120.597 120.200 -0.104 0.000 2.106 132 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 132 E C 2.137 178.677 176.600 -0.101 0.000 0.984 132 E CA 1.067 57.416 56.400 -0.086 0.000 0.806 132 E CB -0.100 29.572 29.700 -0.047 0.000 0.750 132 E HN 0.368 nan 8.360 nan 0.000 0.458 133 D N 0.096 120.428 120.400 -0.113 0.000 2.144 133 D HA -0.087 4.552 4.640 -0.001 0.000 0.200 133 D C 1.816 178.063 176.300 -0.088 0.000 0.978 133 D CA 1.239 55.183 54.000 -0.094 0.000 0.833 133 D CB -0.196 40.564 40.800 -0.068 0.000 0.961 133 D HN 0.180 nan 8.370 nan 0.000 0.470 134 A N 0.688 123.396 122.820 -0.187 0.000 1.855 134 A HA -0.186 4.133 4.320 -0.001 0.000 0.215 134 A C 2.083 179.587 177.584 -0.134 0.000 1.191 134 A CA 1.990 53.950 52.037 -0.128 0.000 0.613 134 A CB -0.499 18.381 19.000 -0.200 0.000 0.829 134 A HN 0.118 nan 8.150 nan 0.000 0.442 135 K N -0.042 120.268 120.400 -0.149 0.000 2.103 135 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 135 K C 2.153 178.693 176.600 -0.100 0.000 1.048 135 K CA 1.951 58.162 56.287 -0.126 0.000 0.930 135 K CB -0.236 32.192 32.500 -0.119 0.000 0.716 135 K HN 0.465 nan 8.250 nan 0.000 0.444 136 R N -0.564 119.882 120.500 -0.091 0.000 2.090 136 R HA 0.112 4.451 4.340 -0.001 0.000 0.219 136 R C 2.081 178.321 176.300 -0.101 0.000 1.100 136 R CA 0.861 56.912 56.100 -0.082 0.000 0.991 136 R CB -0.058 30.201 30.300 -0.069 0.000 0.893 136 R HN 0.216 nan 8.270 nan 0.000 0.443 137 L N -0.682 120.474 121.223 -0.112 0.000 2.249 137 L HA 0.005 4.344 4.340 -0.001 0.000 0.207 137 L C 1.110 177.734 176.870 -0.410 0.000 1.090 137 L CA 0.804 55.517 54.840 -0.213 0.000 0.802 137 L CB 0.117 42.065 42.059 -0.185 0.000 0.947 137 L HN 0.203 nan 8.230 nan 0.000 0.453 138 Y N -0.981 119.214 120.300 -0.175 0.000 2.481 138 Y HA 0.306 4.855 4.550 -0.001 0.000 0.247 138 Y C 1.675 177.420 175.900 -0.258 0.000 1.151 138 Y CA 0.264 58.202 58.100 -0.270 0.000 1.238 138 Y CB 0.763 38.862 38.460 -0.602 0.000 1.179 138 Y HN 0.138 nan 8.280 nan 0.000 0.524 139 G N 0.549 109.280 108.800 -0.114 0.000 2.155 139 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.257 139 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.257 139 G C 0.513 175.351 174.900 -0.104 0.000 0.983 139 G CA 0.487 45.533 45.100 -0.090 0.000 0.676 139 G HN 0.376 nan 8.290 nan 0.000 0.528 140 S N -0.594 115.000 115.700 -0.177 0.000 2.580 140 S HA 0.469 4.938 4.470 -0.001 0.000 0.266 140 S C 0.246 174.736 174.600 -0.182 0.000 1.354 140 S CA 0.908 58.997 58.200 -0.185 0.000 1.008 140 S CB 1.275 64.337 63.200 -0.231 0.000 0.898 140 S HN 0.818 nan 8.310 nan 0.000 0.555 141 E N 0.602 120.633 120.200 -0.281 0.000 2.293 141 E HA 0.637 4.987 4.350 -0.001 0.000 0.270 141 E C -1.277 174.859 176.600 -0.772 0.000 0.879 141 E CA -0.733 55.359 56.400 -0.512 0.000 0.756 141 E CB 1.765 31.103 29.700 -0.602 0.000 1.208 141 E HN 0.728 nan 8.360 nan 0.000 0.428 142 A N 3.876 126.311 122.820 -0.642 0.000 2.260 142 A HA 0.627 4.946 4.320 -0.001 0.000 0.314 142 A C -1.390 175.827 177.584 -0.613 0.000 1.257 142 A CA -0.432 51.298 52.037 -0.512 0.000 0.871 142 A CB -0.002 18.861 19.000 -0.228 0.000 1.166 142 A HN 0.451 nan 8.150 nan 0.000 0.522 143 F N 1.685 121.486 119.950 -0.249 0.000 2.467 143 F HA 0.567 5.093 4.527 -0.002 0.000 0.336 143 F C 0.731 176.459 175.800 -0.121 0.000 1.123 143 F CA -0.989 56.859 58.000 -0.252 0.000 0.964 143 F CB 1.895 40.580 39.000 -0.524 0.000 1.136 143 F HN 0.662 nan 8.300 nan 0.000 0.447 144 A N 2.521 125.404 122.820 0.106 0.000 2.396 144 A HA 0.563 4.882 4.320 -0.001 0.000 0.279 144 A C 0.072 177.679 177.584 0.037 0.000 1.165 144 A CA -0.210 51.865 52.037 0.063 0.000 0.824 144 A CB -0.590 18.435 19.000 0.043 0.000 1.100 144 A HN 0.740 nan 8.150 nan 0.000 0.516 145 T N 0.162 114.704 114.554 -0.019 0.000 2.841 145 T HA 0.501 4.850 4.350 -0.001 0.000 0.283 145 T C -0.807 173.724 174.700 -0.282 0.000 1.000 145 T CA -0.637 61.350 62.100 -0.189 0.000 0.977 145 T CB 1.683 70.354 68.868 -0.329 0.000 0.979 145 T HN 0.483 nan 8.240 nan 0.000 0.446 146 D N 1.337 121.588 120.400 -0.247 0.000 2.500 146 D HA 0.288 4.928 4.640 -0.001 0.000 0.219 146 D C 0.012 176.223 176.300 -0.149 0.000 1.137 146 D CA -1.035 52.883 54.000 -0.137 0.000 0.946 146 D CB -0.310 40.456 40.800 -0.058 0.000 1.022 146 D HN 0.439 nan 8.370 nan 0.000 0.518 147 F N 1.392 121.366 119.950 0.040 0.000 2.583 147 F HA -0.051 4.476 4.527 -0.000 0.000 0.297 147 F C 2.067 177.878 175.800 0.019 0.000 1.131 147 F CA 0.547 58.564 58.000 0.028 0.000 1.467 147 F CB -0.108 38.908 39.000 0.027 0.000 1.097 147 F HN 0.395 nan 8.300 nan 0.000 0.586 148 Q N -0.521 119.371 119.800 0.153 0.000 2.187 148 Q HA -0.072 4.267 4.340 -0.001 0.000 0.199 148 Q C 0.643 176.685 176.000 0.070 0.000 0.957 148 Q CA 0.808 56.671 55.803 0.099 0.000 0.857 148 Q CB -0.111 28.669 28.738 0.069 0.000 0.929 148 Q HN 0.067 nan 8.270 nan 0.000 0.453 149 D N -0.534 119.895 120.400 0.047 0.000 2.441 149 D HA 0.131 4.770 4.640 -0.001 0.000 0.221 149 D C -0.188 176.133 176.300 0.035 0.000 1.156 149 D CA -0.003 54.013 54.000 0.027 0.000 0.896 149 D CB 0.799 41.601 40.800 0.004 0.000 1.028 149 D HN -0.046 nan 8.370 nan 0.000 0.509 150 S N 1.699 117.431 115.700 0.054 0.000 2.562 150 S HA 0.033 4.502 4.470 -0.001 0.000 0.221 150 S C 1.799 176.422 174.600 0.037 0.000 0.975 150 S CA 0.328 58.568 58.200 0.067 0.000 0.918 150 S CB 0.448 63.697 63.200 0.082 0.000 0.772 150 S HN 0.614 nan 8.310 nan 0.000 0.531 151 A N 1.784 124.616 122.820 0.020 0.000 1.855 151 A HA 0.172 4.491 4.320 -0.001 0.000 0.215 151 A C 2.279 179.863 177.584 0.001 0.000 1.191 151 A CA 1.565 53.608 52.037 0.010 0.000 0.613 151 A CB -0.985 18.019 19.000 0.006 0.000 0.829 151 A HN 0.506 nan 8.150 nan 0.000 0.442 152 A N -0.341 122.474 122.820 -0.007 0.000 1.843 152 A HA 0.317 4.636 4.320 -0.001 0.000 0.213 152 A C 2.525 180.084 177.584 -0.043 0.000 1.202 152 A CA 1.778 53.801 52.037 -0.023 0.000 0.607 152 A CB -1.247 17.737 19.000 -0.027 0.000 0.847 152 A HN 1.132 nan 8.150 nan 0.000 0.445 153 A N -0.175 122.605 122.820 -0.067 0.000 1.997 153 A HA -0.258 4.062 4.320 -0.001 0.000 0.221 153 A C 2.117 179.659 177.584 -0.070 0.000 1.172 153 A CA 2.250 54.201 52.037 -0.142 0.000 0.645 153 A CB -0.512 18.363 19.000 -0.208 0.000 0.813 153 A HN 0.562 nan 8.150 nan 0.000 0.454 154 K N -0.486 119.907 120.400 -0.011 0.000 1.984 154 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 154 K C 2.221 178.803 176.600 -0.030 0.000 1.046 154 K CA 1.768 58.053 56.287 -0.003 0.000 0.934 154 K CB -0.238 32.271 32.500 0.015 0.000 0.717 154 K HN 0.426 nan 8.250 nan 0.000 0.438 155 K N 0.804 121.190 120.400 -0.024 0.000 2.063 155 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 155 K C 2.204 178.790 176.600 -0.024 0.000 1.048 155 K CA 1.037 57.311 56.287 -0.021 0.000 0.928 155 K CB -0.123 32.368 32.500 -0.016 0.000 0.713 155 K HN 0.146 nan 8.250 nan 0.000 0.442 156 L N 1.223 122.426 121.223 -0.033 0.000 1.971 156 L HA -0.249 4.090 4.340 -0.001 0.000 0.215 156 L C 2.180 179.032 176.870 -0.029 0.000 1.072 156 L CA 1.954 56.789 54.840 -0.008 0.000 0.758 156 L CB -0.576 41.483 42.059 -0.000 0.000 0.889 156 L HN 0.294 nan 8.230 nan 0.000 0.433 157 I N 0.004 120.443 120.570 -0.219 0.000 2.315 157 I HA -0.294 3.875 4.170 -0.001 0.000 0.248 157 I C 2.143 178.221 176.117 -0.066 0.000 1.117 157 I CA 0.959 62.024 61.300 -0.391 0.000 1.404 157 I CB -0.459 37.199 38.000 -0.570 0.000 1.071 157 I HN 0.339 nan 8.210 nan 0.000 0.419 158 N N 0.664 119.343 118.700 -0.035 0.000 2.188 158 N HA -0.152 4.587 4.740 -0.001 0.000 0.184 158 N C 1.421 176.942 175.510 0.019 0.000 1.018 158 N CA 1.216 54.269 53.050 0.005 0.000 0.858 158 N CB -0.334 38.150 38.487 -0.005 0.000 0.989 158 N HN 0.335 nan 8.380 nan 0.000 0.426 159 D N -0.128 120.285 120.400 0.022 0.000 2.149 159 D HA -0.122 4.517 4.640 -0.001 0.000 0.201 159 D C 1.793 178.118 176.300 0.042 0.000 0.972 159 D CA 0.480 54.488 54.000 0.012 0.000 0.835 159 D CB -0.321 40.482 40.800 0.004 0.000 0.966 159 D HN 0.306 nan 8.370 nan 0.000 0.476 160 Y N 1.709 122.008 120.300 -0.003 0.000 2.097 160 Y HA -0.274 4.276 4.550 -0.002 0.000 0.282 160 Y C 2.196 178.091 175.900 -0.008 0.000 1.152 160 Y CA 1.469 59.601 58.100 0.054 0.000 1.136 160 Y CB -0.405 38.233 38.460 0.295 0.000 0.975 160 Y HN -0.207 nan 8.280 nan 0.000 0.498 161 V N 1.170 121.155 119.914 0.119 0.000 2.392 161 V HA -0.323 3.796 4.120 -0.001 0.000 0.249 161 V C 2.450 178.432 176.094 -0.186 0.000 1.059 161 V CA 2.356 64.649 62.300 -0.012 0.000 1.051 161 V CB -0.756 31.149 31.823 0.137 0.000 0.658 161 V HN 0.395 nan 8.190 nan 0.000 0.455 162 K N 0.477 120.798 120.400 -0.131 0.000 2.025 162 K HA -0.238 4.081 4.320 -0.001 0.000 0.207 162 K C 2.121 178.583 176.600 -0.230 0.000 1.049 162 K CA 1.880 58.085 56.287 -0.137 0.000 0.933 162 K CB -0.243 32.207 32.500 -0.084 0.000 0.714 162 K HN 0.470 nan 8.250 nan 0.000 0.438 163 N N 0.174 118.717 118.700 -0.262 0.000 2.025 163 N HA -0.143 4.596 4.740 -0.001 0.000 0.194 163 N C 1.842 177.069 175.510 -0.471 0.000 1.044 163 N CA 2.306 55.170 53.050 -0.310 0.000 0.851 163 N CB -0.807 37.512 38.487 -0.280 0.000 1.036 163 N HN 0.287 nan 8.380 nan 0.000 0.422 164 G N -1.433 106.904 108.800 -0.773 0.000 2.442 164 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.219 164 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.219 164 G C 1.304 175.729 174.900 -0.792 0.000 1.141 164 G CA 1.663 46.015 45.100 -1.247 0.000 0.763 164 G HN 0.585 nan 8.290 nan 0.000 0.554 165 T N -2.113 112.144 114.554 -0.495 0.000 3.169 165 T HA 0.245 4.595 4.350 -0.001 0.000 0.250 165 T C 1.071 175.606 174.700 -0.275 0.000 1.111 165 T CA 0.021 62.047 62.100 -0.125 0.000 1.010 165 T CB -0.092 68.807 68.868 0.053 0.000 0.984 165 T HN 0.452 nan 8.240 nan 0.000 0.537 166 R N 0.523 120.758 120.500 -0.441 0.000 3.516 166 R HA -0.188 4.151 4.340 -0.001 0.000 0.271 166 R C 1.280 177.455 176.300 -0.209 0.000 1.098 166 R CA 0.314 56.172 56.100 -0.404 0.000 0.732 166 R CB -2.464 27.423 30.300 -0.688 0.000 1.152 166 R HN 0.844 nan 8.270 nan 0.000 0.455 167 G N -0.758 107.952 108.800 -0.151 0.000 2.195 167 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.246 167 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.246 167 G C 0.906 175.788 174.900 -0.029 0.000 0.984 167 G CA 0.560 45.610 45.100 -0.083 0.000 0.633 167 G HN 0.404 nan 8.290 nan 0.000 0.525 168 K N -0.145 120.267 120.400 0.019 0.000 2.025 168 K HA 0.136 4.456 4.320 -0.001 0.000 0.207 168 K C 1.114 177.731 176.600 0.028 0.000 1.049 168 K CA 1.161 57.478 56.287 0.050 0.000 0.933 168 K CB 0.065 32.640 32.500 0.125 0.000 0.714 168 K HN 0.474 nan 8.250 nan 0.000 0.438 169 I N 1.922 122.509 120.570 0.028 0.000 2.276 169 I HA -0.004 4.165 4.170 -0.001 0.000 0.290 169 I C 1.151 177.268 176.117 0.001 0.000 1.109 169 I CA -0.116 61.196 61.300 0.019 0.000 1.229 169 I CB 1.256 39.279 38.000 0.038 0.000 1.452 169 I HN 0.070 nan 8.210 nan 0.000 0.497 170 T N 2.683 117.234 114.554 -0.004 0.000 3.023 170 T HA 0.003 4.352 4.350 -0.001 0.000 0.266 170 T C 0.615 175.312 174.700 -0.005 0.000 1.093 170 T CA 1.225 63.318 62.100 -0.012 0.000 1.129 170 T CB -0.042 68.817 68.868 -0.014 0.000 0.899 170 T HN 0.484 nan 8.240 nan 0.000 0.491 171 D N 1.142 121.544 120.400 0.003 0.000 2.714 171 D HA 0.148 4.787 4.640 -0.001 0.000 0.264 171 D C 0.807 177.118 176.300 0.017 0.000 1.231 171 D CA -0.189 53.815 54.000 0.007 0.000 0.802 171 D CB 0.777 41.578 40.800 0.002 0.000 1.319 171 D HN 0.194 nan 8.370 nan 0.000 0.528 172 L N 0.407 121.648 121.223 0.030 0.000 2.056 172 L HA 0.029 4.368 4.340 -0.001 0.000 0.207 172 L C 0.396 177.291 176.870 0.042 0.000 1.078 172 L CA 1.377 56.245 54.840 0.047 0.000 0.749 172 L CB 0.227 42.333 42.059 0.077 0.000 0.901 172 L HN 0.171 nan 8.230 nan 0.000 0.433 173 I N 0.244 120.831 120.570 0.028 0.000 2.312 173 I HA 0.062 4.231 4.170 -0.001 0.000 0.291 173 I C 0.978 177.106 176.117 0.018 0.000 1.031 173 I CA 0.375 61.688 61.300 0.022 0.000 1.293 173 I CB 1.389 39.395 38.000 0.009 0.000 1.403 173 I HN -0.018 nan 8.210 nan 0.000 0.484 174 K N 2.671 123.084 120.400 0.021 0.000 2.102 174 K HA 0.174 4.493 4.320 -0.001 0.000 0.208 174 K C -0.002 176.608 176.600 0.016 0.000 1.027 174 K CA 0.581 56.877 56.287 0.016 0.000 0.958 174 K CB 0.272 32.781 32.500 0.016 0.000 0.819 174 K HN 0.502 nan 8.250 nan 0.000 0.453 175 D N -0.183 120.228 120.400 0.018 0.000 2.457 175 D HA 0.367 5.006 4.640 -0.001 0.000 0.240 175 D C -1.606 174.706 176.300 0.020 0.000 1.041 175 D CA -0.456 53.555 54.000 0.018 0.000 0.861 175 D CB 2.226 43.034 40.800 0.014 0.000 1.394 175 D HN -0.157 nan 8.370 nan 0.000 0.473 176 L N 2.910 124.150 121.223 0.027 0.000 2.516 176 L HA 0.241 4.580 4.340 -0.001 0.000 0.267 176 L C -0.969 175.917 176.870 0.027 0.000 0.957 176 L CA -0.693 54.163 54.840 0.026 0.000 0.860 176 L CB 1.684 43.785 42.059 0.069 0.000 1.265 176 L HN 0.270 nan 8.230 nan 0.000 0.403 177 D N 2.188 122.582 120.400 -0.010 0.000 2.360 177 D HA 0.116 4.755 4.640 -0.001 0.000 0.242 177 D C 0.332 176.637 176.300 0.007 0.000 1.184 177 D CA -0.193 53.803 54.000 -0.006 0.000 0.930 177 D CB 1.126 41.911 40.800 -0.025 0.000 1.161 177 D HN 0.482 nan 8.370 nan 0.000 0.447 178 S N -0.283 115.435 115.700 0.030 0.000 2.461 178 S HA -0.115 4.354 4.470 -0.001 0.000 0.228 178 S C 1.230 175.852 174.600 0.038 0.000 1.005 178 S CA 0.514 58.755 58.200 0.067 0.000 0.942 178 S CB -0.052 63.185 63.200 0.062 0.000 0.776 178 S HN 0.403 nan 8.310 nan 0.000 0.514 179 Q N 1.519 121.310 119.800 -0.016 0.000 2.247 179 Q HA 0.241 4.580 4.340 -0.001 0.000 0.205 179 Q C -0.259 175.678 176.000 -0.106 0.000 0.896 179 Q CA 0.124 55.905 55.803 -0.036 0.000 0.950 179 Q CB -0.256 28.466 28.738 -0.025 0.000 1.054 179 Q HN 0.232 nan 8.270 nan 0.000 0.482 180 T N 1.209 115.639 114.554 -0.207 0.000 2.779 180 T HA 0.091 4.440 4.350 -0.001 0.000 0.296 180 T C 1.096 175.512 174.700 -0.473 0.000 0.938 180 T CA -0.069 61.771 62.100 -0.433 0.000 1.119 180 T CB 0.549 68.914 68.868 -0.839 0.000 0.891 180 T HN 0.104 nan 8.240 nan 0.000 0.526 181 M N 2.329 121.747 119.600 -0.303 0.000 2.325 181 M HA 0.336 4.816 4.480 -0.001 0.000 0.265 181 M C 0.530 176.790 176.300 -0.066 0.000 1.094 181 M CA 1.099 56.323 55.300 -0.128 0.000 1.161 181 M CB -0.379 32.180 32.600 -0.069 0.000 1.358 181 M HN 0.587 nan 8.290 nan 0.000 0.446 182 M N 0.101 119.607 119.600 -0.158 0.000 2.471 182 M HA 0.429 4.908 4.480 -0.001 0.000 0.284 182 M C -2.049 174.238 176.300 -0.022 0.000 1.203 182 M CA -0.437 54.885 55.300 0.036 0.000 0.915 182 M CB 2.504 35.136 32.600 0.055 0.000 1.734 182 M HN -0.223 nan 8.290 nan 0.000 0.485 183 V N 4.908 124.924 119.914 0.170 0.000 2.483 183 V HA 0.472 4.591 4.120 -0.001 0.000 0.297 183 V C -0.472 175.736 176.094 0.190 0.000 1.027 183 V CA -0.692 61.684 62.300 0.126 0.000 0.855 183 V CB 1.682 33.594 31.823 0.149 0.000 0.995 183 V HN 0.765 nan 8.190 nan 0.000 0.424 184 L N 5.244 126.508 121.223 0.068 0.000 2.312 184 L HA 0.678 5.017 4.340 -0.001 0.000 0.281 184 L C -0.595 176.386 176.870 0.184 0.000 1.070 184 L CA -0.528 54.343 54.840 0.053 0.000 0.805 184 L CB 1.637 43.568 42.059 -0.214 0.000 1.174 184 L HN 0.373 nan 8.230 nan 0.000 0.434 185 V N 2.907 123.016 119.914 0.325 0.000 2.709 185 V HA 0.442 4.561 4.120 -0.001 0.000 0.308 185 V C -0.439 175.904 176.094 0.415 0.000 1.062 185 V CA -0.771 61.746 62.300 0.361 0.000 0.901 185 V CB 2.140 34.215 31.823 0.420 0.000 1.003 185 V HN 0.801 nan 8.190 nan 0.000 0.425 186 N N 2.951 121.870 118.700 0.366 0.000 2.238 186 N HA 0.558 5.297 4.740 -0.001 0.000 0.302 186 N C -1.842 173.858 175.510 0.315 0.000 1.072 186 N CA -0.253 52.970 53.050 0.288 0.000 0.792 186 N CB 2.961 41.582 38.487 0.224 0.000 1.425 186 N HN 0.735 nan 8.380 nan 0.000 0.478 187 Y N 1.702 122.168 120.300 0.278 0.000 2.562 187 Y HA 0.731 5.280 4.550 -0.001 0.000 0.345 187 Y C -1.619 174.401 175.900 0.200 0.000 1.045 187 Y CA -1.218 57.016 58.100 0.223 0.000 1.028 187 Y CB 1.164 39.735 38.460 0.184 0.000 1.297 187 Y HN 0.406 nan 8.280 nan 0.000 0.463 188 I N 4.420 125.209 120.570 0.365 0.000 2.569 188 I HA 0.551 4.720 4.170 -0.001 0.000 0.290 188 I C -2.222 174.139 176.117 0.406 0.000 1.088 188 I CA -0.952 60.520 61.300 0.287 0.000 1.047 188 I CB 1.630 39.739 38.000 0.181 0.000 1.237 188 I HN 0.771 nan 8.210 nan 0.000 0.421 189 F N 8.760 128.865 119.950 0.257 0.000 2.540 189 F HA 0.660 5.186 4.527 -0.001 0.000 0.317 189 F C -1.843 174.095 175.800 0.229 0.000 1.104 189 F CA -0.723 57.402 58.000 0.209 0.000 0.913 189 F CB 1.698 40.794 39.000 0.159 0.000 1.170 189 F HN 0.337 nan 8.300 nan 0.000 0.450 190 F N 7.036 126.527 119.950 -0.766 0.000 2.607 190 F HA 0.465 4.992 4.527 -0.001 0.000 0.322 190 F C -1.819 173.580 175.800 -0.668 0.000 1.176 190 F CA -0.611 57.093 58.000 -0.494 0.000 0.977 190 F CB 1.174 39.997 39.000 -0.295 0.000 1.242 190 F HN 0.471 nan 8.300 nan 0.000 0.465 191 K N 5.154 125.011 120.400 -0.906 0.000 2.324 191 K HA 0.913 5.232 4.320 -0.001 0.000 0.253 191 K C -1.684 174.363 176.600 -0.922 0.000 0.932 191 K CA -0.690 55.164 56.287 -0.721 0.000 0.799 191 K CB 1.899 34.284 32.500 -0.191 0.000 1.154 191 K HN 0.900 nan 8.250 nan 0.000 0.425 192 A N 3.134 125.424 122.820 -0.883 0.000 2.594 192 A HA 0.596 4.915 4.320 -0.001 0.000 0.291 192 A C -1.608 175.700 177.584 -0.460 0.000 1.105 192 A CA -0.859 50.727 52.037 -0.752 0.000 0.694 192 A CB 1.536 19.862 19.000 -1.123 0.000 1.291 192 A HN 0.518 nan 8.150 nan 0.000 0.410 193 K N 0.404 120.663 120.400 -0.236 0.000 2.138 193 K HA 0.327 4.646 4.320 -0.001 0.000 0.263 193 K C -1.263 175.355 176.600 0.031 0.000 0.965 193 K CA -0.131 56.081 56.287 -0.125 0.000 0.868 193 K CB 1.145 33.631 32.500 -0.024 0.000 1.083 193 K HN 0.711 nan 8.250 nan 0.000 0.443 194 W N 1.880 123.251 121.300 0.118 0.000 2.190 194 W HA 0.080 4.739 4.660 -0.002 0.000 0.330 194 W C 1.585 178.107 176.519 0.005 0.000 1.299 194 W CA -0.322 57.047 57.345 0.040 0.000 1.215 194 W CB 0.578 30.006 29.460 -0.053 0.000 1.147 194 W HN 0.645 nan 8.180 nan 0.000 0.563 195 E N 1.799 122.157 120.200 0.263 0.000 2.106 195 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 195 E C 0.632 177.280 176.600 0.081 0.000 0.984 195 E CA 0.942 57.425 56.400 0.138 0.000 0.806 195 E CB 0.014 29.777 29.700 0.105 0.000 0.750 195 E HN 0.405 nan 8.360 nan 0.000 0.458 196 M N 2.268 121.886 119.600 0.029 0.000 2.480 196 M HA 0.263 4.742 4.480 -0.001 0.000 0.320 196 M C -2.406 173.789 176.300 -0.175 0.000 1.141 196 M CA -1.798 53.438 55.300 -0.107 0.000 1.102 196 M CB 1.093 33.554 32.600 -0.231 0.000 1.249 196 M HN -0.182 nan 8.290 nan 0.000 0.446 197 P HA 0.147 nan 4.420 nan 0.000 0.270 197 P C -0.910 176.337 177.300 -0.088 0.000 1.223 197 P CA 0.132 63.285 63.100 0.089 0.000 0.785 197 P CB 0.542 32.346 31.700 0.173 0.000 0.923 198 F N -0.191 119.780 119.950 0.036 0.000 2.377 198 F HA 0.231 4.758 4.527 -0.002 0.000 0.328 198 F C 1.287 177.097 175.800 0.018 0.000 1.094 198 F CA -0.014 57.965 58.000 -0.035 0.000 1.093 198 F CB 0.538 39.500 39.000 -0.063 0.000 1.214 198 F HN 0.185 nan 8.300 nan 0.000 0.518 199 D N 3.098 123.608 120.400 0.184 0.000 2.280 199 D HA 0.227 4.866 4.640 -0.001 0.000 0.243 199 D C -1.888 174.473 176.300 0.102 0.000 1.129 199 D CA -2.102 51.971 54.000 0.120 0.000 0.848 199 D CB 1.846 42.698 40.800 0.087 0.000 1.107 199 D HN 0.143 nan 8.370 nan 0.000 0.471 200 P HA -0.108 nan 4.420 nan 0.000 0.223 200 P C 1.136 178.426 177.300 -0.017 0.000 1.144 200 P CA 0.771 63.893 63.100 0.038 0.000 0.783 200 P CB 0.417 32.147 31.700 0.051 0.000 0.771 201 Q N -0.497 119.305 119.800 0.004 0.000 2.230 201 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 201 Q C 0.641 176.595 176.000 -0.076 0.000 0.963 201 Q CA 1.181 56.979 55.803 -0.008 0.000 0.866 201 Q CB -0.466 28.294 28.738 0.037 0.000 0.931 201 Q HN 0.411 nan 8.270 nan 0.000 0.452 202 D N 0.706 121.074 120.400 -0.053 0.000 2.460 202 D HA 0.064 4.703 4.640 -0.001 0.000 0.229 202 D C -0.371 175.795 176.300 -0.224 0.000 1.170 202 D CA 0.140 54.104 54.000 -0.059 0.000 0.827 202 D CB 0.427 41.316 40.800 0.148 0.000 0.973 202 D HN -0.053 nan 8.370 nan 0.000 0.496 203 T N 1.074 115.387 114.554 -0.402 0.000 2.758 203 T HA 0.306 4.655 4.350 -0.001 0.000 0.285 203 T C -0.264 174.134 174.700 -0.502 0.000 0.981 203 T CA -0.395 61.531 62.100 -0.290 0.000 0.965 203 T CB 1.423 70.213 68.868 -0.130 0.000 0.927 203 T HN 0.100 nan 8.240 nan 0.000 0.448 204 H N 1.750 120.866 119.070 0.077 0.000 2.865 204 H HA 0.248 4.803 4.556 -0.001 0.000 0.362 204 H C -0.404 174.960 175.328 0.060 0.000 1.114 204 H CA -0.846 55.242 56.048 0.067 0.000 1.208 204 H CB 1.383 31.190 29.762 0.074 0.000 1.727 204 H HN 0.423 nan 8.280 nan 0.000 0.534 205 Q N 1.816 121.717 119.800 0.168 0.000 2.263 205 Q HA 0.187 4.526 4.340 -0.001 0.000 0.289 205 Q C -0.089 175.968 176.000 0.094 0.000 1.061 205 Q CA 0.499 56.367 55.803 0.110 0.000 0.927 205 Q CB 0.709 29.500 28.738 0.088 0.000 1.154 205 Q HN 0.640 nan 8.270 nan 0.000 0.378 206 S N 2.169 117.913 115.700 0.072 0.000 2.794 206 S HA 0.575 5.044 4.470 -0.001 0.000 0.299 206 S C -0.499 174.098 174.600 -0.006 0.000 1.179 206 S CA -1.034 57.176 58.200 0.017 0.000 0.838 206 S CB 1.369 64.569 63.200 0.000 0.000 1.206 206 S HN 0.456 nan 8.310 nan 0.000 0.523 207 R N 0.192 120.623 120.500 -0.115 0.000 2.357 207 R HA 0.512 4.851 4.340 -0.001 0.000 0.296 207 R C -1.488 174.755 176.300 -0.095 0.000 1.052 207 R CA -0.190 55.784 56.100 -0.210 0.000 0.988 207 R CB 0.538 30.445 30.300 -0.655 0.000 1.025 207 R HN 0.529 nan 8.270 nan 0.000 0.469 208 F N 2.996 122.863 119.950 -0.138 0.000 2.499 208 F HA 0.300 4.825 4.527 -0.002 0.000 0.333 208 F C -1.190 174.611 175.800 0.002 0.000 1.138 208 F CA -1.027 56.956 58.000 -0.029 0.000 0.945 208 F CB 0.871 39.878 39.000 0.012 0.000 1.181 208 F HN 0.404 nan 8.300 nan 0.000 0.435 209 Y N 7.357 127.578 120.300 -0.132 0.000 2.539 209 Y HA 0.200 4.749 4.550 -0.001 0.000 0.352 209 Y C 1.122 177.068 175.900 0.078 0.000 1.004 209 Y CA -0.135 57.983 58.100 0.030 0.000 1.278 209 Y CB 0.706 39.119 38.460 -0.079 0.000 1.136 209 Y HN 0.617 nan 8.280 nan 0.000 0.528 210 L N 1.727 123.177 121.223 0.379 0.000 2.093 210 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 210 L C 0.841 177.835 176.870 0.207 0.000 1.085 210 L CA 0.929 55.952 54.840 0.306 0.000 0.755 210 L CB -0.362 41.832 42.059 0.225 0.000 0.904 210 L HN 0.576 nan 8.230 nan 0.000 0.435 211 S N -2.961 112.868 115.700 0.216 0.000 2.651 211 S HA 0.304 4.773 4.470 -0.001 0.000 0.279 211 S C 0.430 175.136 174.600 0.177 0.000 1.148 211 S CA -0.947 57.343 58.200 0.149 0.000 0.837 211 S CB 2.032 65.298 63.200 0.110 0.000 1.138 211 S HN -0.139 nan 8.310 nan 0.000 0.478 212 K N 0.349 120.792 120.400 0.072 0.000 2.160 212 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 212 K C 0.581 177.265 176.600 0.140 0.000 1.047 212 K CA 1.246 57.537 56.287 0.007 0.000 0.930 212 K CB -0.141 32.346 32.500 -0.021 0.000 0.720 212 K HN 0.440 nan 8.250 nan 0.000 0.450 213 K N 0.130 120.651 120.400 0.202 0.000 2.374 213 K HA 0.123 4.442 4.320 -0.001 0.000 0.202 213 K C 0.303 177.055 176.600 0.253 0.000 1.040 213 K CA 0.036 56.475 56.287 0.254 0.000 1.085 213 K CB 1.099 33.673 32.500 0.123 0.000 0.873 213 K HN -0.003 nan 8.250 nan 0.000 0.539 214 K N 0.318 120.891 120.400 0.288 0.000 2.426 214 K HA 0.391 4.711 4.320 -0.001 0.000 0.251 214 K C -1.665 175.111 176.600 0.294 0.000 0.941 214 K CA -0.770 55.574 56.287 0.094 0.000 0.808 214 K CB 1.663 34.170 32.500 0.012 0.000 1.265 214 K HN -0.027 nan 8.250 nan 0.000 0.432 215 W N 0.868 122.173 121.300 0.009 0.000 3.005 215 W HA 0.612 5.271 4.660 -0.002 0.000 0.343 215 W C -1.920 174.566 176.519 -0.054 0.000 1.243 215 W CA -0.823 56.465 57.345 -0.096 0.000 1.186 215 W CB 0.295 29.458 29.460 -0.495 0.000 1.453 215 W HN 0.193 nan 8.180 nan 0.000 0.575 216 V N 1.770 121.835 119.914 0.252 0.000 3.156 216 V HA 0.598 4.717 4.120 -0.001 0.000 0.311 216 V C -0.344 175.878 176.094 0.213 0.000 1.208 216 V CA -1.455 60.940 62.300 0.157 0.000 1.063 216 V CB 1.904 33.782 31.823 0.093 0.000 1.098 216 V HN 0.625 nan 8.190 nan 0.000 0.452 217 M N 2.838 122.521 119.600 0.137 0.000 2.294 217 M HA 0.681 5.160 4.480 -0.001 0.000 0.335 217 M C -0.821 175.531 176.300 0.087 0.000 1.079 217 M CA -0.465 54.904 55.300 0.116 0.000 0.982 217 M CB 1.304 33.965 32.600 0.102 0.000 1.651 217 M HN 0.689 nan 8.290 nan 0.000 0.437 218 V N 1.741 121.711 119.914 0.093 0.000 3.007 218 V HA 0.738 4.857 4.120 -0.001 0.000 0.311 218 V C -2.913 173.233 176.094 0.087 0.000 1.120 218 V CA -2.489 59.858 62.300 0.079 0.000 0.980 218 V CB 2.079 33.937 31.823 0.060 0.000 1.033 218 V HN 0.580 nan 8.190 nan 0.000 0.429 219 P HA 0.321 nan 4.420 nan 0.000 0.265 219 P C -0.733 176.608 177.300 0.068 0.000 1.222 219 P CA 0.293 63.433 63.100 0.065 0.000 0.767 219 P CB 0.309 32.039 31.700 0.050 0.000 0.801 220 M N 5.725 125.373 119.600 0.080 0.000 2.047 220 M HA 0.327 4.806 4.480 -0.001 0.000 0.342 220 M C -0.525 175.806 176.300 0.051 0.000 1.058 220 M CA -0.232 55.124 55.300 0.093 0.000 0.991 220 M CB 0.283 32.976 32.600 0.155 0.000 1.474 220 M HN 0.211 nan 8.290 nan 0.000 0.419 221 M N 2.547 122.095 119.600 -0.087 0.000 2.226 221 M HA 0.442 4.921 4.480 -0.001 0.000 0.324 221 M C 0.124 176.345 176.300 -0.132 0.000 1.112 221 M CA -0.063 55.112 55.300 -0.208 0.000 1.176 221 M CB 0.918 33.130 32.600 -0.647 0.000 1.430 221 M HN 0.793 nan 8.290 nan 0.000 0.462 222 S N 1.614 117.294 115.700 -0.033 0.000 2.550 222 S HA 0.840 5.310 4.470 -0.001 0.000 0.270 222 S C -1.255 173.235 174.600 -0.182 0.000 1.145 222 S CA -1.098 56.957 58.200 -0.243 0.000 0.852 222 S CB 1.602 64.504 63.200 -0.496 0.000 1.119 222 S HN 0.698 nan 8.310 nan 0.000 0.465 223 L N 2.149 123.038 121.223 -0.558 0.000 2.409 223 L HA 0.642 4.981 4.340 -0.001 0.000 0.262 223 L C -0.956 175.412 176.870 -0.836 0.000 0.992 223 L CA -0.717 53.803 54.840 -0.533 0.000 0.817 223 L CB 2.382 44.124 42.059 -0.528 0.000 1.350 223 L HN 0.818 nan 8.230 nan 0.000 0.411 224 H N 1.578 120.481 119.070 -0.279 0.000 2.690 224 H HA 0.427 4.982 4.556 -0.001 0.000 0.368 224 H C -1.015 174.091 175.328 -0.370 0.000 1.150 224 H CA -0.909 54.886 56.048 -0.422 0.000 1.174 224 H CB 1.810 31.288 29.762 -0.473 0.000 1.684 224 H HN 0.589 nan 8.280 nan 0.000 0.538 225 H N 0.773 119.852 119.070 0.015 0.000 2.953 225 H HA -0.139 4.416 4.556 -0.001 0.000 0.270 225 H C -0.706 174.599 175.328 -0.038 0.000 0.737 225 H CA 0.907 56.948 56.048 -0.012 0.000 0.847 225 H CB -1.170 28.595 29.762 0.004 0.000 1.462 225 H HN 0.658 nan 8.280 nan 0.000 0.284 226 T N 4.495 119.063 114.554 0.023 0.000 3.335 226 T HA 0.563 4.912 4.350 -0.001 0.000 0.321 226 T C 0.703 175.487 174.700 0.139 0.000 0.960 226 T CA -0.595 61.563 62.100 0.096 0.000 1.034 226 T CB 0.955 69.904 68.868 0.135 0.000 1.040 226 T HN 0.626 nan 8.240 nan 0.000 0.454 227 I N -0.158 120.437 120.570 0.042 0.000 3.191 227 I HA 0.785 4.955 4.170 -0.001 0.000 0.313 227 I C -3.189 172.719 176.117 -0.349 0.000 1.193 227 I CA -3.567 57.668 61.300 -0.109 0.000 0.968 227 I CB 2.165 40.095 38.000 -0.117 0.000 1.262 227 I HN 0.158 nan 8.210 nan 0.000 0.456 228 P HA 0.177 nan 4.420 nan 0.000 0.271 228 P C -1.777 175.452 177.300 -0.117 0.000 1.220 228 P CA 0.545 63.333 63.100 -0.521 0.000 0.768 228 P CB 0.023 31.449 31.700 -0.457 0.000 0.848 229 Y N 4.479 124.684 120.300 -0.159 0.000 2.534 229 Y HA 0.704 5.254 4.550 -0.001 0.000 0.345 229 Y C -1.956 174.008 175.900 0.106 0.000 1.031 229 Y CA -1.262 56.812 58.100 -0.044 0.000 1.022 229 Y CB 1.502 39.935 38.460 -0.045 0.000 1.292 229 Y HN 0.261 nan 8.280 nan 0.000 0.459 230 F N 5.923 125.407 119.950 -0.776 0.000 2.651 230 F HA 0.492 5.018 4.527 -0.002 0.000 0.329 230 F C -1.965 173.402 175.800 -0.722 0.000 1.186 230 F CA -0.843 56.829 58.000 -0.545 0.000 1.046 230 F CB 1.078 39.926 39.000 -0.252 0.000 1.296 230 F HN 0.523 nan 8.300 nan 0.000 0.497 231 R N 4.157 123.966 120.500 -1.150 0.000 2.215 231 R HA 0.326 4.665 4.340 -0.001 0.000 0.337 231 R C -1.347 174.264 176.300 -1.150 0.000 1.010 231 R CA -0.403 55.161 56.100 -0.893 0.000 0.871 231 R CB 0.278 30.357 30.300 -0.368 0.000 1.134 231 R HN 0.548 nan 8.270 nan 0.000 0.477 232 D N 3.601 123.443 120.400 -0.929 0.000 2.494 232 D HA 0.077 4.716 4.640 -0.001 0.000 0.217 232 D C 0.092 176.256 176.300 -0.226 0.000 1.153 232 D CA -0.082 53.584 54.000 -0.556 0.000 0.954 232 D CB 0.776 41.540 40.800 -0.060 0.000 1.034 232 D HN 0.483 nan 8.370 nan 0.000 0.518 233 E N 2.097 122.184 120.200 -0.188 0.000 2.265 233 E HA -0.196 4.153 4.350 -0.001 0.000 0.196 233 E C 1.357 177.940 176.600 -0.028 0.000 0.996 233 E CA 0.492 56.840 56.400 -0.088 0.000 0.832 233 E CB 0.229 29.893 29.700 -0.060 0.000 0.756 233 E HN 0.704 nan 8.360 nan 0.000 0.491 234 E N 0.168 120.373 120.200 0.008 0.000 2.038 234 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 234 E C 1.292 177.912 176.600 0.035 0.000 1.000 234 E CA 0.805 57.226 56.400 0.035 0.000 0.803 234 E CB 0.151 29.893 29.700 0.071 0.000 0.750 234 E HN 0.055 nan 8.360 nan 0.000 0.448 235 L N 0.592 121.853 121.223 0.063 0.000 2.592 235 L HA 0.156 4.495 4.340 -0.001 0.000 0.227 235 L C 0.490 177.382 176.870 0.035 0.000 1.127 235 L CA 0.658 55.540 54.840 0.070 0.000 0.884 235 L CB 0.099 42.254 42.059 0.160 0.000 1.065 235 L HN -0.012 nan 8.230 nan 0.000 0.457 236 S N -0.675 115.023 115.700 -0.003 0.000 3.749 236 S HA -0.164 4.305 4.470 -0.001 0.000 0.348 236 S C 0.389 174.961 174.600 -0.047 0.000 1.045 236 S CA 0.748 58.929 58.200 -0.032 0.000 1.051 236 S CB -1.862 61.325 63.200 -0.021 0.000 0.898 236 S HN 0.652 nan 8.310 nan 0.000 0.472 237 C N -1.186 118.069 119.300 -0.074 0.000 3.154 237 C HA 0.919 5.378 4.460 -0.001 0.000 0.312 237 C C 0.011 174.860 174.990 -0.235 0.000 1.349 237 C CA -0.630 58.320 59.018 -0.114 0.000 1.518 237 C CB 1.693 29.398 27.740 -0.059 0.000 1.934 237 C HN 0.408 nan 8.230 nan 0.000 0.462 238 T N 1.432 115.830 114.554 -0.260 0.000 2.841 238 T HA 0.667 5.017 4.350 -0.001 0.000 0.283 238 T C -0.638 173.818 174.700 -0.407 0.000 1.000 238 T CA -0.322 61.556 62.100 -0.370 0.000 0.977 238 T CB 1.547 70.266 68.868 -0.248 0.000 0.979 238 T HN 0.777 nan 8.240 nan 0.000 0.446 239 V N 3.596 123.203 119.914 -0.511 0.000 2.555 239 V HA 0.816 4.935 4.120 -0.001 0.000 0.302 239 V C -0.171 175.760 176.094 -0.271 0.000 1.038 239 V CA -0.809 61.227 62.300 -0.439 0.000 0.887 239 V CB 1.603 33.046 31.823 -0.634 0.000 0.991 239 V HN 0.823 nan 8.190 nan 0.000 0.434 240 V N 1.443 121.287 119.914 -0.117 0.000 2.925 240 V HA 0.741 4.860 4.120 -0.001 0.000 0.311 240 V C -0.833 175.277 176.094 0.025 0.000 1.104 240 V CA -0.668 61.613 62.300 -0.032 0.000 0.954 240 V CB 2.017 33.844 31.823 0.006 0.000 1.022 240 V HN 0.962 nan 8.190 nan 0.000 0.427 241 E N 3.482 123.672 120.200 -0.017 0.000 2.133 241 E HA 0.628 4.977 4.350 -0.001 0.000 0.274 241 E C -1.571 175.018 176.600 -0.018 0.000 0.930 241 E CA -0.777 55.624 56.400 0.002 0.000 0.770 241 E CB 1.734 31.409 29.700 -0.042 0.000 1.104 241 E HN 0.848 nan 8.360 nan 0.000 0.403 242 L N 5.072 126.312 121.223 0.028 0.000 2.298 242 L HA 0.437 4.776 4.340 -0.001 0.000 0.284 242 L C -0.036 176.832 176.870 -0.003 0.000 1.013 242 L CA -0.821 53.974 54.840 -0.075 0.000 0.824 242 L CB 1.493 43.388 42.059 -0.274 0.000 1.221 242 L HN 0.435 nan 8.230 nan 0.000 0.418 243 K N 2.714 123.125 120.400 0.017 0.000 2.185 243 K HA 0.434 4.753 4.320 -0.001 0.000 0.271 243 K C -1.242 175.431 176.600 0.122 0.000 1.013 243 K CA -0.476 55.850 56.287 0.067 0.000 0.943 243 K CB 1.131 33.690 32.500 0.098 0.000 0.998 243 K HN 0.232 nan 8.250 nan 0.000 0.468 244 Y N -0.337 120.101 120.300 0.229 0.000 2.496 244 Y HA 0.030 4.579 4.550 -0.002 0.000 0.331 244 Y C 1.996 177.950 175.900 0.091 0.000 1.140 244 Y CA -0.635 57.547 58.100 0.137 0.000 1.166 244 Y CB 1.392 39.893 38.460 0.068 0.000 1.249 244 Y HN 0.790 nan 8.280 nan 0.000 0.479 245 T N -1.673 113.010 114.554 0.215 0.000 2.684 245 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 245 T C 1.388 176.153 174.700 0.108 0.000 1.036 245 T CA 1.021 63.196 62.100 0.124 0.000 1.148 245 T CB -0.914 67.997 68.868 0.070 0.000 0.863 245 T HN 0.783 nan 8.240 nan 0.000 0.436 246 G N 1.177 110.033 108.800 0.093 0.000 2.335 246 G HA2 0.099 4.058 3.960 -0.001 0.000 0.285 246 G HA3 0.099 4.058 3.960 -0.001 0.000 0.285 246 G C 0.245 175.219 174.900 0.124 0.000 1.448 246 G CA -0.295 44.854 45.100 0.083 0.000 1.070 246 G HN 0.600 nan 8.290 nan 0.000 0.564 247 N N 0.293 119.066 118.700 0.121 0.000 2.546 247 N HA 0.502 5.241 4.740 -0.001 0.000 0.286 247 N C -0.108 175.490 175.510 0.147 0.000 1.259 247 N CA -0.294 52.829 53.050 0.120 0.000 0.939 247 N CB 0.669 39.205 38.487 0.082 0.000 1.243 247 N HN 0.588 nan 8.380 nan 0.000 0.511 248 A N -0.261 122.695 122.820 0.227 0.000 2.386 248 A HA 0.847 5.166 4.320 -0.001 0.000 0.308 248 A C -0.448 177.353 177.584 0.362 0.000 1.128 248 A CA -0.481 51.715 52.037 0.265 0.000 0.789 248 A CB 1.581 20.766 19.000 0.308 0.000 1.325 248 A HN 0.120 nan 8.150 nan 0.000 0.437 249 S N -1.092 114.785 115.700 0.295 0.000 2.588 249 S HA 0.759 5.228 4.470 -0.001 0.000 0.275 249 S C -0.679 174.018 174.600 0.162 0.000 1.130 249 S CA -0.007 58.308 58.200 0.191 0.000 0.855 249 S CB 1.899 65.159 63.200 0.100 0.000 1.116 249 S HN 1.622 nan 8.310 nan 0.000 0.472 250 A N 1.726 124.576 122.820 0.051 0.000 2.287 250 A HA 0.747 5.066 4.320 -0.001 0.000 0.317 250 A C -1.203 176.342 177.584 -0.064 0.000 1.220 250 A CA -0.418 51.632 52.037 0.022 0.000 0.835 250 A CB 0.255 19.360 19.000 0.174 0.000 1.180 250 A HN 0.572 nan 8.150 nan 0.000 0.500 251 L N 3.045 124.153 121.223 -0.193 0.000 2.257 251 L HA 0.575 4.914 4.340 -0.001 0.000 0.290 251 L C -1.249 175.415 176.870 -0.343 0.000 1.044 251 L CA -0.004 54.747 54.840 -0.149 0.000 0.810 251 L CB 0.158 42.180 42.059 -0.062 0.000 1.193 251 L HN 0.574 nan 8.230 nan 0.000 0.425 252 F N 5.644 125.567 119.950 -0.044 0.000 2.411 252 F HA 0.500 5.027 4.527 -0.001 0.000 0.352 252 F C -0.122 175.588 175.800 -0.150 0.000 1.123 252 F CA -0.543 57.429 58.000 -0.047 0.000 1.044 252 F CB 1.081 40.070 39.000 -0.018 0.000 1.135 252 F HN 0.180 nan 8.300 nan 0.000 0.461 253 I N 4.807 125.366 120.570 -0.019 0.000 2.362 253 I HA 0.343 4.512 4.170 -0.001 0.000 0.289 253 I C -0.882 175.203 176.117 -0.052 0.000 0.994 253 I CA -0.540 60.650 61.300 -0.183 0.000 1.158 253 I CB 1.624 39.418 38.000 -0.343 0.000 1.315 253 I HN 0.383 nan 8.210 nan 0.000 0.451 254 L N 9.484 130.657 121.223 -0.083 0.000 2.353 254 L HA 0.680 5.019 4.340 -0.001 0.000 0.270 254 L C -2.570 174.262 176.870 -0.064 0.000 1.003 254 L CA -1.498 53.319 54.840 -0.038 0.000 0.862 254 L CB 1.044 43.088 42.059 -0.025 0.000 1.221 254 L HN 0.307 nan 8.230 nan 0.000 0.430 255 P HA 0.188 nan 4.420 nan 0.000 0.271 255 P C -0.973 176.301 177.300 -0.043 0.000 1.218 255 P CA -0.235 62.849 63.100 -0.027 0.000 0.780 255 P CB 0.538 32.244 31.700 0.010 0.000 0.901 256 D N 0.759 121.131 120.400 -0.048 0.000 2.363 256 D HA 0.041 4.681 4.640 -0.001 0.000 0.240 256 D C 0.449 176.714 176.300 -0.058 0.000 1.236 256 D CA 0.179 54.143 54.000 -0.060 0.000 0.927 256 D CB 0.150 40.917 40.800 -0.055 0.000 1.150 256 D HN 0.247 nan 8.370 nan 0.000 0.458 257 Q N 0.826 120.579 119.800 -0.079 0.000 2.286 257 Q HA 0.023 4.362 4.340 -0.001 0.000 0.290 257 Q C -0.560 175.409 176.000 -0.051 0.000 1.049 257 Q CA 0.503 56.256 55.803 -0.082 0.000 0.923 257 Q CB 0.092 28.755 28.738 -0.125 0.000 1.183 257 Q HN 0.326 nan 8.270 nan 0.000 0.383 258 D N 2.812 123.193 120.400 -0.032 0.000 3.068 258 D HA -0.162 4.477 4.640 -0.001 0.000 0.218 258 D C -0.412 175.885 176.300 -0.005 0.000 1.145 258 D CA 0.877 54.869 54.000 -0.014 0.000 0.896 258 D CB -0.371 40.418 40.800 -0.019 0.000 1.105 258 D HN 0.629 nan 8.370 nan 0.000 0.423 259 K N -0.799 119.600 120.400 -0.002 0.000 2.483 259 K HA 0.242 4.562 4.320 -0.001 0.000 0.206 259 K C 1.628 178.243 176.600 0.025 0.000 1.086 259 K CA -0.309 55.982 56.287 0.007 0.000 1.052 259 K CB 0.279 32.777 32.500 -0.002 0.000 0.904 259 K HN 0.150 nan 8.250 nan 0.000 0.557 260 M N 1.993 121.613 119.600 0.033 0.000 2.149 260 M HA -0.118 4.361 4.480 -0.001 0.000 0.261 260 M C 1.407 177.748 176.300 0.069 0.000 1.064 260 M CA 1.948 57.283 55.300 0.060 0.000 1.102 260 M CB -0.040 32.603 32.600 0.072 0.000 1.369 260 M HN 0.093 nan 8.290 nan 0.000 0.408 261 E N -0.797 119.435 120.200 0.053 0.000 2.152 261 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 261 E C 1.885 178.508 176.600 0.037 0.000 0.983 261 E CA 1.210 57.640 56.400 0.049 0.000 0.818 261 E CB -0.223 29.498 29.700 0.036 0.000 0.758 261 E HN 0.634 nan 8.360 nan 0.000 0.467 262 E N 1.096 121.313 120.200 0.029 0.000 2.110 262 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 262 E C 1.932 178.548 176.600 0.026 0.000 0.988 262 E CA 0.979 57.391 56.400 0.021 0.000 0.804 262 E CB -0.025 29.686 29.700 0.017 0.000 0.745 262 E HN 0.010 nan 8.360 nan 0.000 0.458 263 V N 1.016 120.960 119.914 0.049 0.000 2.255 263 V HA -0.218 3.902 4.120 -0.001 0.000 0.243 263 V C 2.169 178.279 176.094 0.026 0.000 1.038 263 V CA 2.192 64.535 62.300 0.072 0.000 1.008 263 V CB -0.652 31.246 31.823 0.125 0.000 0.645 263 V HN 0.311 nan 8.190 nan 0.000 0.449 264 E N 0.542 120.772 120.200 0.051 0.000 2.147 264 E HA -0.285 4.065 4.350 -0.001 0.000 0.199 264 E C 2.239 178.839 176.600 -0.001 0.000 1.005 264 E CA 1.434 57.870 56.400 0.060 0.000 0.810 264 E CB -0.377 29.429 29.700 0.177 0.000 0.736 264 E HN 0.604 nan 8.360 nan 0.000 0.460 265 A N 0.903 123.721 122.820 -0.004 0.000 2.024 265 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 265 A C 1.915 179.452 177.584 -0.079 0.000 1.164 265 A CA 1.195 53.215 52.037 -0.028 0.000 0.643 265 A CB -0.130 18.861 19.000 -0.015 0.000 0.806 265 A HN 0.151 nan 8.150 nan 0.000 0.451 266 M N -0.604 118.928 119.600 -0.113 0.000 2.484 266 M HA 0.302 4.781 4.480 -0.001 0.000 0.307 266 M C -0.295 175.806 176.300 -0.332 0.000 1.149 266 M CA 0.128 55.319 55.300 -0.180 0.000 0.972 266 M CB -0.011 32.503 32.600 -0.143 0.000 1.400 266 M HN 0.157 nan 8.290 nan 0.000 0.508 267 L N 3.388 124.362 121.223 -0.414 0.000 2.505 267 L HA 0.249 4.588 4.340 -0.001 0.000 0.279 267 L C -0.755 175.425 176.870 -1.150 0.000 1.211 267 L CA 0.217 54.553 54.840 -0.839 0.000 1.059 267 L CB -0.455 41.092 42.059 -0.854 0.000 1.340 267 L HN 0.287 nan 8.230 nan 0.000 0.447 268 L N 2.614 123.368 121.223 -0.782 0.000 2.359 268 L HA 0.474 4.813 4.340 -0.001 0.000 0.256 268 L C -1.862 175.084 176.870 0.127 0.000 1.026 268 L CA -1.910 52.770 54.840 -0.268 0.000 0.828 268 L CB 1.116 43.096 42.059 -0.131 0.000 1.406 268 L HN -0.029 nan 8.230 nan 0.000 0.413 269 P HA -0.220 nan 4.420 nan 0.000 0.218 269 P C 0.833 178.168 177.300 0.058 0.000 1.154 269 P CA 1.484 64.707 63.100 0.205 0.000 0.872 269 P CB 0.309 32.078 31.700 0.114 0.000 0.790 270 E N -1.401 118.795 120.200 -0.007 0.000 2.058 270 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 270 E C 2.035 178.550 176.600 -0.142 0.000 0.997 270 E CA 1.723 58.086 56.400 -0.063 0.000 0.801 270 E CB -1.482 28.176 29.700 -0.071 0.000 0.746 270 E HN 0.240 nan 8.360 nan 0.000 0.450 271 T N 0.977 115.387 114.554 -0.241 0.000 2.821 271 T HA -0.107 4.242 4.350 -0.001 0.000 0.267 271 T C 1.739 176.059 174.700 -0.634 0.000 1.046 271 T CA 0.908 62.695 62.100 -0.521 0.000 1.139 271 T CB -0.263 68.196 68.868 -0.682 0.000 0.871 271 T HN 0.027 nan 8.240 nan 0.000 0.454 272 L N 1.565 122.632 121.223 -0.261 0.000 2.046 272 L HA 0.041 4.380 4.340 -0.001 0.000 0.208 272 L C 2.337 179.226 176.870 0.031 0.000 1.077 272 L CA 1.843 56.684 54.840 0.002 0.000 0.747 272 L CB -0.519 41.658 42.059 0.196 0.000 0.896 272 L HN 0.107 nan 8.230 nan 0.000 0.432 273 K N -0.879 119.510 120.400 -0.019 0.000 2.057 273 K HA -0.203 4.117 4.320 -0.001 0.000 0.206 273 K C 2.430 179.013 176.600 -0.028 0.000 1.050 273 K CA 1.096 57.377 56.287 -0.010 0.000 0.935 273 K CB -0.266 32.223 32.500 -0.018 0.000 0.715 273 K HN 0.219 nan 8.250 nan 0.000 0.439 274 R N -0.201 120.245 120.500 -0.091 0.000 2.096 274 R HA -0.150 4.189 4.340 -0.001 0.000 0.235 274 R C 1.934 178.222 176.300 -0.020 0.000 1.127 274 R CA 1.666 57.713 56.100 -0.088 0.000 0.968 274 R CB -0.205 30.020 30.300 -0.125 0.000 0.861 274 R HN 0.388 nan 8.270 nan 0.000 0.440 275 W N 0.966 122.222 121.300 -0.074 0.000 2.378 275 W HA -0.070 4.590 4.660 -0.000 0.000 0.313 275 W C 2.267 178.701 176.519 -0.141 0.000 1.197 275 W CA 0.703 58.003 57.345 -0.075 0.000 1.304 275 W CB -0.896 28.593 29.460 0.048 0.000 1.148 275 W HN 0.133 nan 8.180 nan 0.000 0.494 276 R N -0.169 120.443 120.500 0.187 0.000 2.105 276 R HA -0.133 4.206 4.340 -0.001 0.000 0.239 276 R C 0.780 177.074 176.300 -0.009 0.000 1.135 276 R CA 1.374 57.516 56.100 0.071 0.000 0.967 276 R CB -0.662 29.683 30.300 0.075 0.000 0.861 276 R HN -0.001 nan 8.270 nan 0.000 0.442 277 D N 1.104 121.480 120.400 -0.040 0.000 2.494 277 D HA 0.126 4.766 4.640 -0.001 0.000 0.249 277 D C -0.079 176.128 176.300 -0.155 0.000 1.223 277 D CA 0.248 54.204 54.000 -0.072 0.000 0.865 277 D CB -0.414 40.349 40.800 -0.062 0.000 0.974 277 D HN 0.094 nan 8.370 nan 0.000 0.491 278 L N -0.080 121.012 121.223 -0.220 0.000 1.435 278 L HA -0.285 4.054 4.340 -0.001 0.000 0.394 278 L C 0.155 177.008 176.870 -0.027 0.000 1.004 278 L CA 0.735 55.531 54.840 -0.075 0.000 1.225 278 L CB -0.160 41.855 42.059 -0.074 0.000 0.571 278 L HN 0.087 nan 8.230 nan 0.000 0.324 279 E N 2.547 122.772 120.200 0.042 0.000 2.293 279 E HA 0.628 4.977 4.350 -0.001 0.000 0.270 279 E C -0.918 175.723 176.600 0.069 0.000 0.879 279 E CA -0.614 55.848 56.400 0.103 0.000 0.756 279 E CB 1.314 31.111 29.700 0.161 0.000 1.208 279 E HN 0.183 nan 8.360 nan 0.000 0.428 280 F N 2.661 122.658 119.950 0.078 0.000 2.506 280 F HA 0.401 4.927 4.527 -0.001 0.000 0.351 280 F C 0.970 176.794 175.800 0.041 0.000 1.136 280 F CA 0.665 58.699 58.000 0.057 0.000 1.298 280 F CB 0.689 39.707 39.000 0.029 0.000 1.145 280 F HN 0.270 nan 8.300 nan 0.000 0.593 281 R N 1.799 122.387 120.500 0.147 0.000 2.687 281 R HA 0.189 4.528 4.340 -0.001 0.000 0.265 281 R C -1.734 174.560 176.300 -0.009 0.000 1.048 281 R CA -0.823 55.295 56.100 0.030 0.000 0.884 281 R CB 1.632 31.866 30.300 -0.110 0.000 1.258 281 R HN 0.740 nan 8.270 nan 0.000 0.469 282 E N 3.843 124.022 120.200 -0.035 0.000 2.130 282 E HA 0.250 4.599 4.350 -0.001 0.000 0.284 282 E C -0.465 176.083 176.600 -0.086 0.000 1.018 282 E CA -0.667 55.715 56.400 -0.030 0.000 0.817 282 E CB 0.727 30.432 29.700 0.008 0.000 1.078 282 E HN 0.255 nan 8.360 nan 0.000 0.396 283 I N 4.893 125.406 120.570 -0.095 0.000 2.331 283 I HA 0.181 4.351 4.170 -0.001 0.000 0.292 283 I C 1.449 177.505 176.117 -0.101 0.000 0.998 283 I CA -0.265 60.958 61.300 -0.128 0.000 1.267 283 I CB 0.734 38.651 38.000 -0.138 0.000 1.386 283 I HN 0.841 nan 8.210 nan 0.000 0.476 284 G N 6.101 114.855 108.800 -0.077 0.000 2.453 284 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.215 284 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.215 284 G C 0.307 175.093 174.900 -0.190 0.000 1.201 284 G CA 0.434 45.492 45.100 -0.069 0.000 0.784 284 G HN 0.651 nan 8.290 nan 0.000 0.545 285 E N -1.551 118.554 120.200 -0.160 0.000 2.340 285 E HA 0.654 5.003 4.350 -0.001 0.000 0.273 285 E C -1.608 174.812 176.600 -0.300 0.000 0.891 285 E CA -0.632 55.589 56.400 -0.299 0.000 0.757 285 E CB 2.912 32.532 29.700 -0.135 0.000 1.231 285 E HN 0.131 nan 8.360 nan 0.000 0.439 286 L N 2.699 123.612 121.223 -0.517 0.000 2.406 286 L HA 0.499 4.838 4.340 -0.001 0.000 0.272 286 L C -1.895 174.655 176.870 -0.533 0.000 0.980 286 L CA -0.528 54.101 54.840 -0.352 0.000 0.831 286 L CB 0.746 42.636 42.059 -0.281 0.000 1.253 286 L HN 0.539 nan 8.230 nan 0.000 0.406 287 Y N 5.420 125.662 120.300 -0.098 0.000 2.341 287 Y HA 0.684 5.233 4.550 -0.002 0.000 0.337 287 Y C -0.586 175.257 175.900 -0.095 0.000 1.014 287 Y CA -0.614 57.442 58.100 -0.074 0.000 1.111 287 Y CB 1.939 40.370 38.460 -0.048 0.000 1.194 287 Y HN 0.461 nan 8.280 nan 0.000 0.462 288 L N 6.489 127.695 121.223 -0.029 0.000 2.470 288 L HA 0.660 4.999 4.340 -0.001 0.000 0.268 288 L C -2.904 173.927 176.870 -0.065 0.000 0.964 288 L CA -2.362 52.410 54.840 -0.113 0.000 0.839 288 L CB 2.118 43.988 42.059 -0.316 0.000 1.276 288 L HN 0.289 nan 8.230 nan 0.000 0.403 289 P HA 0.113 nan 4.420 nan 0.000 0.269 289 P C -1.559 175.888 177.300 0.245 0.000 1.209 289 P CA -0.160 63.055 63.100 0.191 0.000 0.776 289 P CB 0.411 32.243 31.700 0.221 0.000 0.876 290 K N 3.932 124.427 120.400 0.157 0.000 2.211 290 K HA 0.533 4.852 4.320 -0.001 0.000 0.275 290 K C -1.006 175.719 176.600 0.209 0.000 1.024 290 K CA -0.432 55.910 56.287 0.091 0.000 0.887 290 K CB 0.120 32.641 32.500 0.036 0.000 1.084 290 K HN 0.448 nan 8.250 nan 0.000 0.463 291 F N -0.355 119.644 119.950 0.082 0.000 2.779 291 F HA 0.521 5.048 4.527 -0.001 0.000 0.316 291 F C -1.447 174.410 175.800 0.094 0.000 1.164 291 F CA -1.090 56.946 58.000 0.059 0.000 0.924 291 F CB 1.553 40.562 39.000 0.014 0.000 1.348 291 F HN 0.277 nan 8.300 nan 0.000 0.467 292 S N 1.652 117.445 115.700 0.155 0.000 2.680 292 S HA 0.762 5.232 4.470 -0.001 0.000 0.262 292 S C -1.210 173.500 174.600 0.184 0.000 1.138 292 S CA -0.476 57.771 58.200 0.079 0.000 1.072 292 S CB 0.220 63.433 63.200 0.022 0.000 1.097 292 S HN 0.977 nan 8.310 nan 0.000 0.468 293 I N 1.732 122.438 120.570 0.227 0.000 3.042 293 I HA 0.968 5.137 4.170 -0.001 0.000 0.310 293 I C -0.510 175.678 176.117 0.118 0.000 1.117 293 I CA -0.919 60.488 61.300 0.178 0.000 1.003 293 I CB 2.372 40.505 38.000 0.220 0.000 1.228 293 I HN 0.558 nan 8.210 nan 0.000 0.443 294 S N 2.387 118.128 115.700 0.069 0.000 2.550 294 S HA 0.730 5.200 4.470 -0.001 0.000 0.270 294 S C -1.068 173.516 174.600 -0.025 0.000 1.145 294 S CA -1.009 57.210 58.200 0.032 0.000 0.852 294 S CB 2.440 65.647 63.200 0.012 0.000 1.119 294 S HN 0.743 nan 8.310 nan 0.000 0.465 295 R N 0.686 121.133 120.500 -0.089 0.000 2.795 295 R HA 0.659 4.998 4.340 -0.001 0.000 0.275 295 R C -1.845 174.207 176.300 -0.413 0.000 0.981 295 R CA -0.549 55.365 56.100 -0.311 0.000 0.917 295 R CB 1.816 31.844 30.300 -0.454 0.000 1.202 295 R HN 0.877 nan 8.270 nan 0.000 0.469 296 D N 0.676 120.746 120.400 -0.550 0.000 2.498 296 D HA 0.502 5.141 4.640 -0.001 0.000 0.247 296 D C -1.384 174.683 176.300 -0.388 0.000 1.070 296 D CA -0.174 53.633 54.000 -0.322 0.000 0.842 296 D CB 0.888 41.594 40.800 -0.155 0.000 1.361 296 D HN 0.237 nan 8.370 nan 0.000 0.484 297 Y N 1.093 121.450 120.300 0.097 0.000 2.534 297 Y HA 0.381 4.931 4.550 -0.000 0.000 0.345 297 Y C -0.064 175.884 175.900 0.079 0.000 1.031 297 Y CA -1.163 56.988 58.100 0.085 0.000 1.022 297 Y CB 1.684 40.206 38.460 0.103 0.000 1.292 297 Y HN 0.255 nan 8.280 nan 0.000 0.459 298 N N 2.559 121.394 118.700 0.225 0.000 2.511 298 N HA 0.264 5.003 4.740 -0.001 0.000 0.249 298 N C -0.454 175.103 175.510 0.079 0.000 0.971 298 N CA -0.162 52.961 53.050 0.123 0.000 0.938 298 N CB 0.918 39.447 38.487 0.070 0.000 1.131 298 N HN 0.849 nan 8.380 nan 0.000 0.505 299 L N 2.560 123.826 121.223 0.072 0.000 2.591 299 L HA 0.087 4.426 4.340 -0.001 0.000 0.228 299 L C 1.359 178.215 176.870 -0.024 0.000 1.133 299 L CA -0.144 54.700 54.840 0.007 0.000 0.880 299 L CB -0.219 41.852 42.059 0.019 0.000 1.033 299 L HN 0.392 nan 8.230 nan 0.000 0.450 300 N N 1.191 119.855 118.700 -0.061 0.000 2.037 300 N HA -0.231 4.508 4.740 -0.001 0.000 0.196 300 N C 1.308 176.622 175.510 -0.327 0.000 1.034 300 N CA 1.995 54.872 53.050 -0.288 0.000 0.861 300 N CB -0.301 37.989 38.487 -0.328 0.000 1.039 300 N HN 0.342 nan 8.380 nan 0.000 0.427 301 D N 0.175 120.454 120.400 -0.202 0.000 2.144 301 D HA -0.062 4.577 4.640 -0.001 0.000 0.199 301 D C 1.879 178.102 176.300 -0.128 0.000 0.984 301 D CA 0.540 54.442 54.000 -0.162 0.000 0.834 301 D CB -0.186 40.545 40.800 -0.114 0.000 0.955 301 D HN 0.250 nan 8.370 nan 0.000 0.465 302 I N 0.425 120.923 120.570 -0.120 0.000 2.233 302 I HA -0.142 4.027 4.170 -0.001 0.000 0.243 302 I C 2.385 178.462 176.117 -0.067 0.000 1.093 302 I CA 0.768 61.996 61.300 -0.119 0.000 1.380 302 I CB -0.836 37.055 38.000 -0.182 0.000 1.067 302 I HN 0.070 nan 8.210 nan 0.000 0.413 303 L N 0.276 121.487 121.223 -0.019 0.000 2.046 303 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 303 L C 2.691 179.603 176.870 0.070 0.000 1.077 303 L CA 1.163 56.053 54.840 0.084 0.000 0.747 303 L CB -0.715 41.474 42.059 0.217 0.000 0.896 303 L HN 0.175 nan 8.230 nan 0.000 0.432 304 L N -0.555 120.660 121.223 -0.014 0.000 2.013 304 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 304 L C 2.857 179.719 176.870 -0.014 0.000 1.073 304 L CA 1.305 56.125 54.840 -0.033 0.000 0.753 304 L CB -0.601 41.374 42.059 -0.139 0.000 0.890 304 L HN 0.379 nan 8.230 nan 0.000 0.432 305 Q N -0.268 119.511 119.800 -0.035 0.000 2.291 305 Q HA -0.091 4.248 4.340 -0.001 0.000 0.205 305 Q C 1.986 177.984 176.000 -0.004 0.000 0.970 305 Q CA 1.108 56.895 55.803 -0.027 0.000 0.876 305 Q CB -0.017 28.692 28.738 -0.050 0.000 0.935 305 Q HN 0.572 nan 8.270 nan 0.000 0.455 306 L N -0.946 120.288 121.223 0.018 0.000 2.628 306 L HA 0.209 4.548 4.340 -0.001 0.000 0.229 306 L C 0.955 177.862 176.870 0.062 0.000 1.137 306 L CA 0.350 55.219 54.840 0.049 0.000 0.909 306 L CB 0.178 42.291 42.059 0.089 0.000 1.137 306 L HN 0.274 nan 8.230 nan 0.000 0.470 307 G N 0.922 109.755 108.800 0.055 0.000 2.141 307 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.231 307 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.231 307 G C 0.109 175.060 174.900 0.085 0.000 0.984 307 G CA -0.415 44.721 45.100 0.060 0.000 0.660 307 G HN 0.271 nan 8.290 nan 0.000 0.525 308 I N 1.127 121.774 120.570 0.127 0.000 2.310 308 I HA 0.364 4.533 4.170 -0.001 0.000 0.287 308 I C 1.103 177.401 176.117 0.301 0.000 1.073 308 I CA -0.065 61.338 61.300 0.172 0.000 1.216 308 I CB 1.183 39.286 38.000 0.172 0.000 1.415 308 I HN 0.382 nan 8.210 nan 0.000 0.480 309 E N 4.293 124.622 120.200 0.214 0.000 2.192 309 E HA -0.071 4.278 4.350 -0.001 0.000 0.196 309 E C 1.663 178.412 176.600 0.249 0.000 0.922 309 E CA 0.132 56.689 56.400 0.261 0.000 0.924 309 E CB 0.150 29.925 29.700 0.125 0.000 0.911 309 E HN 0.605 nan 8.360 nan 0.000 0.478 310 E N 0.226 120.491 120.200 0.107 0.000 2.273 310 E HA -0.203 4.147 4.350 -0.001 0.000 0.198 310 E C 1.668 178.260 176.600 -0.015 0.000 1.002 310 E CA 0.986 57.415 56.400 0.048 0.000 0.828 310 E CB -0.083 29.629 29.700 0.021 0.000 0.747 310 E HN 0.384 nan 8.360 nan 0.000 0.491 311 A N -0.324 122.426 122.820 -0.117 0.000 2.066 311 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 311 A C 1.511 178.874 177.584 -0.367 0.000 1.157 311 A CA 0.745 52.600 52.037 -0.303 0.000 0.670 311 A CB -0.389 18.325 19.000 -0.478 0.000 0.804 311 A HN 0.300 nan 8.150 nan 0.000 0.453 312 F N 0.380 120.313 119.950 -0.028 0.000 2.387 312 F HA 0.057 4.583 4.527 -0.001 0.000 0.294 312 F C 2.059 177.843 175.800 -0.026 0.000 1.093 312 F CA 0.985 58.968 58.000 -0.028 0.000 1.420 312 F CB -0.651 38.336 39.000 -0.021 0.000 1.086 312 F HN 0.212 nan 8.300 nan 0.000 0.531 313 T N -2.891 111.751 114.554 0.147 0.000 2.833 313 T HA 0.102 4.451 4.350 -0.001 0.000 0.312 313 T C 1.548 176.267 174.700 0.031 0.000 1.085 313 T CA -0.000 62.145 62.100 0.076 0.000 0.955 313 T CB 0.784 69.689 68.868 0.062 0.000 1.353 313 T HN -0.040 nan 8.240 nan 0.000 0.544 314 S N -0.485 115.227 115.700 0.020 0.000 2.496 314 S HA 0.107 4.576 4.470 -0.001 0.000 0.224 314 S C 1.665 176.264 174.600 -0.001 0.000 0.996 314 S CA 0.174 58.377 58.200 0.005 0.000 0.927 314 S CB -0.269 62.933 63.200 0.005 0.000 0.774 314 S HN 0.612 nan 8.310 nan 0.000 0.524 315 K N 1.758 122.161 120.400 0.004 0.000 2.487 315 K HA 0.243 4.562 4.320 -0.001 0.000 0.192 315 K C 0.428 177.023 176.600 -0.009 0.000 1.027 315 K CA -0.131 56.156 56.287 0.001 0.000 1.054 315 K CB 0.077 32.582 32.500 0.009 0.000 0.824 315 K HN 0.223 nan 8.250 nan 0.000 0.510 316 A N 2.491 125.298 122.820 -0.023 0.000 2.526 316 A HA -0.076 4.243 4.320 -0.001 0.000 0.267 316 A C -0.290 177.266 177.584 -0.046 0.000 1.095 316 A CA 0.163 52.170 52.037 -0.049 0.000 0.775 316 A CB -0.157 18.795 19.000 -0.081 0.000 1.036 316 A HN 0.110 nan 8.150 nan 0.000 0.510 317 D N 3.330 123.710 120.400 -0.033 0.000 2.494 317 D HA 0.308 4.948 4.640 -0.001 0.000 0.217 317 D C -0.215 176.048 176.300 -0.062 0.000 1.153 317 D CA 0.079 54.074 54.000 -0.009 0.000 0.954 317 D CB 0.126 40.959 40.800 0.054 0.000 1.034 317 D HN 0.477 nan 8.370 nan 0.000 0.518 318 L N 2.914 124.072 121.223 -0.110 0.000 3.047 318 L HA 0.120 4.459 4.340 -0.001 0.000 0.242 318 L C 1.400 178.143 176.870 -0.212 0.000 1.315 318 L CA -0.216 54.499 54.840 -0.209 0.000 1.042 318 L CB 0.342 42.268 42.059 -0.222 0.000 1.420 318 L HN 0.232 nan 8.230 nan 0.000 0.517 319 S N -2.513 113.123 115.700 -0.108 0.000 2.605 319 S HA 0.034 4.503 4.470 -0.001 0.000 0.217 319 S C 1.639 176.222 174.600 -0.029 0.000 0.958 319 S CA 0.308 58.503 58.200 -0.008 0.000 0.919 319 S CB 0.366 63.648 63.200 0.136 0.000 0.780 319 S HN 0.489 nan 8.310 nan 0.000 0.507 320 G N 1.513 110.098 108.800 -0.359 0.000 2.623 320 G HA2 0.186 4.145 3.960 -0.001 0.000 0.214 320 G HA3 0.186 4.145 3.960 -0.001 0.000 0.214 320 G C 1.096 175.789 174.900 -0.344 0.000 1.138 320 G CA 0.244 45.167 45.100 -0.295 0.000 0.794 320 G HN 0.561 nan 8.290 nan 0.000 0.535 321 I N 0.646 120.879 120.570 -0.562 0.000 2.272 321 I HA -0.041 4.128 4.170 -0.001 0.000 0.235 321 I C 2.768 178.673 176.117 -0.353 0.000 1.071 321 I CA 1.512 62.277 61.300 -0.891 0.000 1.374 321 I CB -0.421 37.045 38.000 -0.889 0.000 1.121 321 I HN 0.003 nan 8.210 nan 0.000 0.420 322 T N -0.649 113.775 114.554 -0.217 0.000 3.010 322 T HA 0.241 4.591 4.350 -0.001 0.000 0.252 322 T C 1.474 176.151 174.700 -0.038 0.000 1.047 322 T CA 0.840 62.885 62.100 -0.092 0.000 1.140 322 T CB 0.454 69.277 68.868 -0.075 0.000 0.885 322 T HN 0.632 nan 8.240 nan 0.000 0.464 323 G N 1.014 109.797 108.800 -0.028 0.000 2.211 323 G HA2 0.132 4.091 3.960 -0.001 0.000 0.201 323 G HA3 0.132 4.091 3.960 -0.001 0.000 0.201 323 G C 0.076 174.982 174.900 0.009 0.000 0.997 323 G CA -0.190 44.919 45.100 0.014 0.000 0.652 323 G HN 0.919 nan 8.290 nan 0.000 0.500 324 A N -0.269 122.545 122.820 -0.011 0.000 2.423 324 A HA 0.862 5.181 4.320 -0.001 0.000 0.304 324 A C 0.314 177.885 177.584 -0.021 0.000 1.104 324 A CA -0.622 51.407 52.037 -0.012 0.000 0.757 324 A CB 0.951 19.941 19.000 -0.018 0.000 1.313 324 A HN 0.272 nan 8.150 nan 0.000 0.423 325 R N 1.738 122.229 120.500 -0.015 0.000 4.518 325 R HA 0.111 4.451 4.340 -0.001 0.000 0.243 325 R C 0.005 176.286 176.300 -0.032 0.000 1.720 325 R CA -0.092 55.995 56.100 -0.022 0.000 1.526 325 R CB -0.115 30.180 30.300 -0.009 0.000 1.425 325 R HN 0.700 nan 8.270 nan 0.000 0.787 326 N N 0.406 119.080 118.700 -0.044 0.000 2.234 326 N HA 0.058 4.797 4.740 -0.001 0.000 0.227 326 N C -0.293 175.180 175.510 -0.061 0.000 1.151 326 N CA -0.032 52.991 53.050 -0.045 0.000 0.865 326 N CB 0.796 39.260 38.487 -0.037 0.000 1.066 326 N HN 0.173 nan 8.380 nan 0.000 0.515 327 L N 0.520 121.695 121.223 -0.081 0.000 2.401 327 L HA 0.834 5.173 4.340 -0.001 0.000 0.266 327 L C -0.807 175.998 176.870 -0.109 0.000 0.991 327 L CA -0.924 53.854 54.840 -0.102 0.000 0.818 327 L CB 2.181 44.156 42.059 -0.139 0.000 1.321 327 L HN 0.063 nan 8.230 nan 0.000 0.413 328 A N 2.031 124.786 122.820 -0.107 0.000 2.556 328 A HA 0.772 5.091 4.320 -0.001 0.000 0.294 328 A C -1.139 176.368 177.584 -0.130 0.000 1.091 328 A CA -0.537 51.432 52.037 -0.113 0.000 0.704 328 A CB 1.920 20.881 19.000 -0.065 0.000 1.300 328 A HN 0.307 nan 8.150 nan 0.000 0.406 329 V N 1.977 121.779 119.914 -0.187 0.000 2.470 329 V HA 0.227 4.346 4.120 -0.001 0.000 0.276 329 V C 1.492 177.577 176.094 -0.016 0.000 1.040 329 V CA 0.946 63.129 62.300 -0.196 0.000 1.008 329 V CB 0.881 32.411 31.823 -0.487 0.000 0.990 329 V HN 1.117 nan 8.190 nan 0.000 0.477 330 S N 3.957 119.660 115.700 0.006 0.000 2.348 330 S HA 0.034 4.503 4.470 -0.001 0.000 0.219 330 S C 0.591 175.274 174.600 0.139 0.000 1.033 330 S CA 1.083 59.316 58.200 0.054 0.000 0.974 330 S CB 0.128 63.319 63.200 -0.016 0.000 0.868 330 S HN 0.931 nan 8.310 nan 0.000 0.459 331 Q N -0.782 119.091 119.800 0.121 0.000 2.633 331 Q HA 0.573 4.912 4.340 -0.001 0.000 0.289 331 Q C -2.040 174.048 176.000 0.146 0.000 0.940 331 Q CA -1.026 54.881 55.803 0.172 0.000 0.785 331 Q CB 1.672 30.471 28.738 0.102 0.000 1.467 331 Q HN 0.089 nan 8.270 nan 0.000 0.401 332 V N 1.449 121.474 119.914 0.184 0.000 2.444 332 V HA 0.635 4.755 4.120 -0.001 0.000 0.294 332 V C -0.225 175.959 176.094 0.151 0.000 1.022 332 V CA -0.584 61.809 62.300 0.155 0.000 0.850 332 V CB 1.347 33.278 31.823 0.181 0.000 0.992 332 V HN 0.653 nan 8.190 nan 0.000 0.426 333 V N 1.735 121.746 119.914 0.161 0.000 2.769 333 V HA 0.830 4.949 4.120 -0.001 0.000 0.312 333 V C -0.983 175.281 176.094 0.284 0.000 1.061 333 V CA -0.598 61.820 62.300 0.195 0.000 0.931 333 V CB 1.911 33.821 31.823 0.146 0.000 1.010 333 V HN 0.936 nan 8.190 nan 0.000 0.433 334 H N 1.996 121.183 119.070 0.196 0.000 2.851 334 H HA 0.777 5.332 4.556 -0.001 0.000 0.372 334 H C -0.991 174.481 175.328 0.241 0.000 1.158 334 H CA -0.499 55.691 56.048 0.236 0.000 1.159 334 H CB 2.225 32.157 29.762 0.283 0.000 1.757 334 H HN 0.989 nan 8.280 nan 0.000 0.546 335 K N 3.109 123.418 120.400 -0.151 0.000 2.513 335 K HA 0.785 5.104 4.320 -0.001 0.000 0.251 335 K C -1.980 174.472 176.600 -0.247 0.000 0.939 335 K CA -0.696 55.522 56.287 -0.115 0.000 0.793 335 K CB 1.596 34.074 32.500 -0.036 0.000 1.241 335 K HN 0.646 nan 8.250 nan 0.000 0.431 336 A N 2.557 125.316 122.820 -0.100 0.000 2.454 336 A HA 0.803 5.122 4.320 -0.001 0.000 0.302 336 A C -1.500 176.101 177.584 0.029 0.000 1.079 336 A CA -0.679 51.341 52.037 -0.027 0.000 0.731 336 A CB 1.919 20.984 19.000 0.108 0.000 1.299 336 A HN 0.364 nan 8.150 nan 0.000 0.413 337 V N 1.515 121.455 119.914 0.044 0.000 2.733 337 V HA 0.579 4.699 4.120 -0.001 0.000 0.306 337 V C -1.381 174.749 176.094 0.061 0.000 1.084 337 V CA -0.392 61.940 62.300 0.053 0.000 0.905 337 V CB 1.646 33.495 31.823 0.044 0.000 1.010 337 V HN 0.892 nan 8.190 nan 0.000 0.424 338 L N 3.666 124.940 121.223 0.086 0.000 2.376 338 L HA 0.736 5.075 4.340 -0.001 0.000 0.275 338 L C -1.104 175.787 176.870 0.034 0.000 0.987 338 L CA 0.204 55.096 54.840 0.088 0.000 0.828 338 L CB 1.763 43.922 42.059 0.166 0.000 1.249 338 L HN 0.673 nan 8.230 nan 0.000 0.409 339 D N 3.433 123.845 120.400 0.020 0.000 2.408 339 D HA 0.592 5.231 4.640 -0.001 0.000 0.243 339 D C -1.147 175.204 176.300 0.085 0.000 1.075 339 D CA -0.016 53.990 54.000 0.010 0.000 0.832 339 D CB 2.176 43.014 40.800 0.064 0.000 1.162 339 D HN 0.282 nan 8.370 nan 0.000 0.515 340 V N 4.550 124.354 119.914 -0.184 0.000 2.407 340 V HA 0.581 4.700 4.120 -0.001 0.000 0.291 340 V C -0.755 175.391 176.094 0.086 0.000 1.018 340 V CA -0.626 61.596 62.300 -0.129 0.000 0.842 340 V CB 0.183 31.767 31.823 -0.399 0.000 0.996 340 V HN 0.438 nan 8.190 nan 0.000 0.426 341 F N 2.045 121.999 119.950 0.006 0.000 2.706 341 F HA 0.660 5.186 4.527 -0.002 0.000 0.328 341 F C 1.200 177.118 175.800 0.196 0.000 1.123 341 F CA -1.287 56.732 58.000 0.032 0.000 0.978 341 F CB 0.810 39.811 39.000 0.002 0.000 1.404 341 F HN 0.390 nan 8.300 nan 0.000 0.497 342 E N -0.072 120.291 120.200 0.271 0.000 2.274 342 E HA -0.106 4.243 4.350 -0.001 0.000 0.194 342 E C 0.716 177.583 176.600 0.445 0.000 0.996 342 E CA 1.549 58.156 56.400 0.345 0.000 0.840 342 E CB -0.400 29.457 29.700 0.262 0.000 0.772 342 E HN 0.819 nan 8.360 nan 0.000 0.491 343 E N 0.841 121.201 120.200 0.265 0.000 2.250 343 E HA 0.223 4.572 4.350 -0.001 0.000 0.192 343 E C 0.953 177.441 176.600 -0.186 0.000 0.986 343 E CA 0.921 57.424 56.400 0.171 0.000 0.849 343 E CB 0.561 30.408 29.700 0.246 0.000 0.797 343 E HN 0.384 nan 8.360 nan 0.000 0.482 344 G N -1.495 106.747 108.800 -0.930 0.000 2.512 344 G HA2 0.384 4.343 3.960 -0.001 0.000 0.186 344 G HA3 0.384 4.343 3.960 -0.001 0.000 0.186 344 G C -1.030 172.811 174.900 -1.765 0.000 1.189 344 G CA -0.273 44.016 45.100 -1.352 0.000 0.994 344 G HN -0.070 nan 8.290 nan 0.000 0.506 345 T N 0.810 114.770 114.554 -0.989 0.000 2.982 345 T HA 0.605 4.954 4.350 -0.001 0.000 0.321 345 T C -1.590 173.089 174.700 -0.035 0.000 1.229 345 T CA -0.538 61.337 62.100 -0.374 0.000 1.044 345 T CB 2.345 71.106 68.868 -0.180 0.000 1.184 345 T HN 0.481 nan 8.240 nan 0.000 0.477 346 E N 1.903 122.220 120.200 0.196 0.000 2.234 346 E HA 0.649 4.998 4.350 -0.001 0.000 0.266 346 E C -0.765 175.822 176.600 -0.021 0.000 0.877 346 E CA -1.062 55.327 56.400 -0.019 0.000 0.758 346 E CB 2.307 31.997 29.700 -0.016 0.000 1.170 346 E HN 0.551 nan 8.360 nan 0.000 0.415 347 R N 0.115 120.553 120.500 -0.104 0.000 2.584 347 R HA 0.641 4.980 4.340 -0.001 0.000 0.276 347 R C -1.053 175.173 176.300 -0.124 0.000 1.046 347 R CA -0.907 55.159 56.100 -0.057 0.000 0.906 347 R CB 1.598 31.878 30.300 -0.032 0.000 1.215 347 R HN 0.516 nan 8.270 nan 0.000 0.449 348 S N 0.627 116.321 115.700 -0.011 0.000 2.618 348 S HA 0.967 5.437 4.470 -0.001 0.000 0.277 348 S C -1.015 173.635 174.600 0.084 0.000 1.138 348 S CA -0.703 57.550 58.200 0.088 0.000 0.844 348 S CB 2.294 65.640 63.200 0.244 0.000 1.127 348 S HN 1.027 nan 8.310 nan 0.000 0.474 349 A N 0.056 122.948 122.820 0.120 0.000 2.604 349 A HA 0.974 5.293 4.320 -0.001 0.000 0.295 349 A C -0.968 176.688 177.584 0.121 0.000 1.067 349 A CA -0.451 51.603 52.037 0.028 0.000 0.683 349 A CB 1.121 20.172 19.000 0.086 0.000 1.281 349 A HN 2.137 nan 8.150 nan 0.000 0.407 350 A N 0.456 123.292 122.820 0.026 0.000 2.549 350 A HA 0.915 5.234 4.320 -0.001 0.000 0.297 350 A C -0.596 177.160 177.584 0.286 0.000 1.061 350 A CA -0.349 51.815 52.037 0.211 0.000 0.690 350 A CB 1.554 20.681 19.000 0.212 0.000 1.287 350 A HN 1.278 nan 8.150 nan 0.000 0.402 351 T N 0.741 115.514 114.554 0.364 0.000 2.916 351 T HA 0.781 5.130 4.350 -0.001 0.000 0.298 351 T C -0.520 174.335 174.700 0.259 0.000 1.031 351 T CA 0.047 62.369 62.100 0.369 0.000 0.993 351 T CB 1.777 70.862 68.868 0.361 0.000 1.045 351 T HN 1.743 nan 8.240 nan 0.000 0.454 352 A N 2.026 124.968 122.820 0.203 0.000 2.398 352 A HA 0.743 5.062 4.320 -0.001 0.000 0.301 352 A C -0.952 176.692 177.584 0.101 0.000 1.041 352 A CA -0.688 51.438 52.037 0.148 0.000 0.711 352 A CB 1.373 20.446 19.000 0.122 0.000 1.240 352 A HN 0.678 nan 8.150 nan 0.000 0.420 353 V N 3.635 123.582 119.914 0.055 0.000 2.311 353 V HA 0.236 4.355 4.120 -0.001 0.000 0.275 353 V C 0.113 176.192 176.094 -0.025 0.000 1.022 353 V CA -0.489 61.813 62.300 0.003 0.000 0.830 353 V CB 0.991 32.778 31.823 -0.060 0.000 1.012 353 V HN 0.838 nan 8.190 nan 0.000 0.452 354 K N 5.471 125.859 120.400 -0.020 0.000 2.339 354 K HA 0.481 4.800 4.320 -0.001 0.000 0.286 354 K C -0.749 175.794 176.600 -0.095 0.000 1.050 354 K CA -0.278 55.971 56.287 -0.064 0.000 0.956 354 K CB 0.881 33.350 32.500 -0.053 0.000 0.990 354 K HN 0.429 nan 8.250 nan 0.000 0.475 355 I N 2.822 123.309 120.570 -0.139 0.000 2.465 355 I HA 0.233 4.402 4.170 -0.001 0.000 0.291 355 I C 0.580 176.601 176.117 -0.160 0.000 1.014 355 I CA -0.551 60.663 61.300 -0.144 0.000 1.093 355 I CB 1.333 39.247 38.000 -0.143 0.000 1.267 355 I HN 0.705 nan 8.210 nan 0.000 0.431 356 T N 3.277 117.756 114.554 -0.125 0.000 2.858 356 T HA 0.745 5.094 4.350 -0.001 0.000 0.285 356 T C -0.192 174.458 174.700 -0.084 0.000 1.052 356 T CA -0.816 61.219 62.100 -0.108 0.000 1.009 356 T CB 1.390 70.208 68.868 -0.082 0.000 1.241 356 T HN 0.119 nan 8.240 nan 0.000 0.542 357 L N 0.863 122.048 121.223 -0.065 0.000 2.473 357 L HA 0.580 4.920 4.340 -0.001 0.000 0.268 357 L C 0.310 177.154 176.870 -0.043 0.000 1.215 357 L CA -0.108 54.703 54.840 -0.049 0.000 0.823 357 L CB -0.248 41.791 42.059 -0.034 0.000 1.099 357 L HN 0.687 nan 8.230 nan 0.000 0.483 358 L N 0.000 121.200 121.223 -0.039 0.000 2.949 358 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 358 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 358 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 358 L HN 0.000 nan 8.230 nan 0.000 0.502