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 5rla_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDNSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLHGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.694 176.600 0.157 0.000 0.988 6 K CA 0.000 56.354 56.287 0.111 0.000 0.838 6 K CB 0.000 32.571 32.500 0.119 0.000 1.064 7 P HA 0.410 nan 4.420 nan 0.000 0.279 7 P C -0.660 176.643 177.300 0.004 0.000 1.282 7 P CA -0.677 62.462 63.100 0.066 0.000 0.788 7 P CB 0.480 32.196 31.700 0.027 0.000 1.139 8 I N 0.195 120.710 120.570 -0.091 0.000 2.509 8 I HA 0.397 4.565 4.170 -0.002 0.000 0.293 8 I C -0.009 176.025 176.117 -0.139 0.000 1.020 8 I CA -0.716 60.445 61.300 -0.230 0.000 1.088 8 I CB 1.319 39.000 38.000 -0.531 0.000 1.267 8 I HN 0.424 nan 8.210 nan 0.000 0.430 9 E N 5.802 125.938 120.200 -0.106 0.000 2.216 9 E HA 0.443 4.791 4.350 -0.002 0.000 0.260 9 E C -1.176 175.396 176.600 -0.047 0.000 0.880 9 E CA -0.611 55.760 56.400 -0.050 0.000 0.765 9 E CB 1.345 31.039 29.700 -0.010 0.000 1.174 9 E HN 0.331 nan 8.360 nan 0.000 0.417 10 I N 5.970 126.522 120.570 -0.030 0.000 2.416 10 I HA 0.243 4.412 4.170 -0.002 0.000 0.288 10 I C 0.063 176.192 176.117 0.020 0.000 1.051 10 I CA -0.229 61.063 61.300 -0.013 0.000 1.375 10 I CB 0.340 38.333 38.000 -0.012 0.000 1.407 10 I HN 0.596 nan 8.210 nan 0.000 0.516 11 I N 5.253 125.823 120.570 0.000 0.000 2.439 11 I HA 0.373 4.541 4.170 -0.002 0.000 0.285 11 I C 0.548 176.679 176.117 0.022 0.000 1.021 11 I CA -0.419 60.867 61.300 -0.022 0.000 1.091 11 I CB 2.014 39.954 38.000 -0.100 0.000 1.242 11 I HN 0.611 nan 8.210 nan 0.000 0.439 12 G N 4.395 113.221 108.800 0.044 0.000 2.338 12 G HA2 0.598 4.557 3.960 -0.002 0.000 0.298 12 G HA3 0.598 4.557 3.960 -0.002 0.000 0.298 12 G C -0.262 174.704 174.900 0.110 0.000 1.140 12 G CA -0.389 44.754 45.100 0.071 0.000 0.860 12 G HN 0.732 nan 8.290 nan 0.000 0.470 13 A N 4.869 127.798 122.820 0.181 0.000 2.923 13 A HA 0.616 4.934 4.320 -0.002 0.000 0.343 13 A C -2.114 175.690 177.584 0.367 0.000 1.199 13 A CA -1.374 50.868 52.037 0.342 0.000 0.878 13 A CB 0.958 20.130 19.000 0.286 0.000 1.104 13 A HN 0.470 nan 8.150 nan 0.000 0.483 14 P HA 0.172 nan 4.420 nan 0.000 0.237 14 P C -0.965 176.577 177.300 0.403 0.000 1.788 14 P CA 0.233 63.513 63.100 0.299 0.000 1.061 14 P CB -0.476 31.350 31.700 0.211 0.000 1.967 15 F N 2.224 122.249 119.950 0.126 0.000 2.495 15 F HA 0.405 4.931 4.527 -0.002 0.000 0.327 15 F C 0.838 176.633 175.800 -0.010 0.000 1.103 15 F CA -0.592 57.403 58.000 -0.009 0.000 0.949 15 F CB 2.115 40.961 39.000 -0.256 0.000 1.142 15 F HN 0.065 nan 8.300 nan 0.000 0.457 16 S N 2.913 118.216 115.700 -0.662 0.000 2.960 16 S HA 0.196 4.665 4.470 -0.002 0.000 0.256 16 S C 0.619 174.860 174.600 -0.598 0.000 1.017 16 S CA -0.482 57.438 58.200 -0.466 0.000 1.144 16 S CB -0.033 63.029 63.200 -0.230 0.000 1.109 16 S HN 0.539 nan 8.310 nan 0.000 0.638 17 K N 1.603 121.321 120.400 -1.137 0.000 2.525 17 K HA 0.206 4.525 4.320 -0.002 0.000 0.192 17 K C 1.660 178.102 176.600 -0.263 0.000 1.029 17 K CA 0.779 56.686 56.287 -0.632 0.000 1.029 17 K CB -0.568 31.586 32.500 -0.577 0.000 0.814 17 K HN 0.557 nan 8.250 nan 0.000 0.503 18 G N 1.193 109.870 108.800 -0.204 0.000 2.650 18 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.214 18 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.214 18 G C 0.308 175.189 174.900 -0.031 0.000 1.136 18 G CA 0.284 45.413 45.100 0.049 0.000 0.789 18 G HN 0.382 nan 8.290 nan 0.000 0.536 19 Q N -1.733 117.943 119.800 -0.206 0.000 2.534 19 Q HA 0.428 4.766 4.340 -0.002 0.000 0.290 19 Q C -2.368 173.504 176.000 -0.213 0.000 0.991 19 Q CA -1.702 53.894 55.803 -0.346 0.000 0.783 19 Q CB 1.374 29.558 28.738 -0.924 0.000 1.470 19 Q HN -0.099 nan 8.270 nan 0.000 0.406 20 P HA -0.194 nan 4.420 nan 0.000 0.218 20 P C -0.694 176.552 177.300 -0.089 0.000 1.146 20 P CA 1.285 64.329 63.100 -0.094 0.000 0.813 20 P CB 0.309 31.973 31.700 -0.060 0.000 0.778 21 R N -0.040 120.395 120.500 -0.109 0.000 2.589 21 R HA 0.642 4.981 4.340 -0.002 0.000 0.293 21 R C 0.717 176.963 176.300 -0.090 0.000 0.963 21 R CA -0.562 55.489 56.100 -0.081 0.000 0.905 21 R CB 0.866 31.129 30.300 -0.061 0.000 1.144 21 R HN -0.112 nan 8.270 nan 0.000 0.459 22 G N -0.576 108.184 108.800 -0.068 0.000 2.537 22 G HA2 0.451 4.409 3.960 -0.002 0.000 0.273 22 G HA3 0.451 4.409 3.960 -0.002 0.000 0.273 22 G C 0.514 175.387 174.900 -0.045 0.000 1.189 22 G CA 0.013 45.074 45.100 -0.066 0.000 0.881 22 G HN 0.692 nan 8.290 nan 0.000 0.535 23 G N -1.621 107.158 108.800 -0.035 0.000 3.465 23 G HA2 -0.166 3.792 3.960 -0.002 0.000 0.196 23 G HA3 -0.166 3.792 3.960 -0.002 0.000 0.196 23 G C 1.401 176.300 174.900 -0.002 0.000 1.170 23 G CA 0.880 45.972 45.100 -0.013 0.000 0.887 23 G HN 1.554 nan 8.290 nan 0.000 0.444 24 V N 1.996 121.904 119.914 -0.011 0.000 2.828 24 V HA -0.035 4.083 4.120 -0.002 0.000 0.260 24 V C 2.505 178.621 176.094 0.037 0.000 1.101 24 V CA 2.486 64.794 62.300 0.014 0.000 1.123 24 V CB -0.655 31.174 31.823 0.010 0.000 0.704 24 V HN 0.724 nan 8.190 nan 0.000 0.493 25 E N 1.979 122.196 120.200 0.028 0.000 2.347 25 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 25 E C 1.652 178.292 176.600 0.067 0.000 1.008 25 E CA 1.134 57.574 56.400 0.067 0.000 0.852 25 E CB -0.319 29.417 29.700 0.059 0.000 0.783 25 E HN 0.683 nan 8.360 nan 0.000 0.505 26 K N 0.650 121.078 120.400 0.046 0.000 2.444 26 K HA 0.129 4.447 4.320 -0.002 0.000 0.193 26 K C 1.929 178.556 176.600 0.045 0.000 1.024 26 K CA 0.412 56.724 56.287 0.042 0.000 1.077 26 K CB 0.262 32.780 32.500 0.030 0.000 0.833 26 K HN 0.224 nan 8.250 nan 0.000 0.517 27 G N 3.023 111.854 108.800 0.053 0.000 2.459 27 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 27 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 27 G C -1.022 173.910 174.900 0.054 0.000 1.183 27 G CA 0.622 45.755 45.100 0.054 0.000 0.776 27 G HN 0.213 nan 8.290 nan 0.000 0.552 28 P HA -0.018 nan 4.420 nan 0.000 0.216 28 P C 2.221 179.547 177.300 0.043 0.000 1.153 28 P CA 1.947 65.081 63.100 0.057 0.000 0.848 28 P CB -0.137 31.606 31.700 0.071 0.000 0.787 29 A N 0.083 122.928 122.820 0.042 0.000 1.883 29 A HA -0.153 4.165 4.320 -0.002 0.000 0.217 29 A C 2.337 179.937 177.584 0.028 0.000 1.186 29 A CA 2.292 54.349 52.037 0.032 0.000 0.624 29 A CB -1.665 17.354 19.000 0.031 0.000 0.822 29 A HN 0.196 nan 8.150 nan 0.000 0.444 30 A N -0.307 122.531 122.820 0.030 0.000 1.877 30 A HA -0.018 4.301 4.320 -0.002 0.000 0.216 30 A C 2.173 179.773 177.584 0.026 0.000 1.186 30 A CA 1.478 53.532 52.037 0.028 0.000 0.620 30 A CB -0.632 18.387 19.000 0.031 0.000 0.822 30 A HN 0.473 nan 8.150 nan 0.000 0.443 31 L N -1.163 120.077 121.223 0.028 0.000 2.083 31 L HA -0.177 4.161 4.340 -0.002 0.000 0.209 31 L C 2.893 179.775 176.870 0.019 0.000 1.083 31 L CA 1.286 56.141 54.840 0.024 0.000 0.752 31 L CB -0.504 41.571 42.059 0.026 0.000 0.899 31 L HN 0.355 nan 8.230 nan 0.000 0.433 32 R N 0.212 120.724 120.500 0.020 0.000 2.066 32 R HA -0.162 4.177 4.340 -0.002 0.000 0.232 32 R C 2.323 178.631 176.300 0.013 0.000 1.131 32 R CA 1.182 57.291 56.100 0.015 0.000 0.955 32 R CB -0.223 30.087 30.300 0.016 0.000 0.851 32 R HN 0.242 nan 8.270 nan 0.000 0.432 33 K N 0.350 120.759 120.400 0.015 0.000 2.211 33 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 33 K C 1.554 178.162 176.600 0.014 0.000 1.047 33 K CA 1.229 57.524 56.287 0.014 0.000 0.935 33 K CB 0.031 32.540 32.500 0.015 0.000 0.728 33 K HN 0.135 nan 8.250 nan 0.000 0.452 34 A N -0.067 122.762 122.820 0.015 0.000 2.238 34 A HA 0.182 4.500 4.320 -0.002 0.000 0.208 34 A C 1.068 178.660 177.584 0.013 0.000 1.177 34 A CA 0.732 52.778 52.037 0.016 0.000 0.804 34 A CB -0.266 18.745 19.000 0.019 0.000 0.823 34 A HN 0.441 nan 8.150 nan 0.000 0.482 35 G N -1.060 107.746 108.800 0.011 0.000 2.149 35 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.235 35 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.235 35 G C 0.690 175.594 174.900 0.007 0.000 1.018 35 G CA 0.503 45.608 45.100 0.008 0.000 0.728 35 G HN 0.947 nan 8.290 nan 0.000 0.508 36 L N 0.289 121.516 121.223 0.007 0.000 2.013 36 L HA -0.057 4.282 4.340 -0.002 0.000 0.212 36 L C 2.735 179.603 176.870 -0.003 0.000 1.073 36 L CA 3.066 57.908 54.840 0.005 0.000 0.753 36 L CB -0.594 41.469 42.059 0.006 0.000 0.890 36 L HN 0.366 nan 8.230 nan 0.000 0.432 37 V N -0.713 119.197 119.914 -0.007 0.000 2.379 37 V HA -0.188 3.930 4.120 -0.002 0.000 0.245 37 V C 2.535 178.620 176.094 -0.014 0.000 1.044 37 V CA 1.617 63.906 62.300 -0.018 0.000 1.036 37 V CB -0.760 31.054 31.823 -0.016 0.000 0.664 37 V HN 0.381 nan 8.190 nan 0.000 0.453 38 E N 0.581 120.778 120.200 -0.005 0.000 2.051 38 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 38 E C 2.272 178.874 176.600 0.003 0.000 0.991 38 E CA 1.098 57.498 56.400 -0.001 0.000 0.799 38 E CB -0.303 29.398 29.700 0.003 0.000 0.748 38 E HN 0.478 nan 8.360 nan 0.000 0.449 39 K N 0.248 120.651 120.400 0.006 0.000 2.057 39 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 39 K C 2.287 178.896 176.600 0.014 0.000 1.049 39 K CA 0.833 57.127 56.287 0.012 0.000 0.931 39 K CB -0.386 32.122 32.500 0.013 0.000 0.714 39 K HN 0.191 nan 8.250 nan 0.000 0.440 40 L N 1.338 122.562 121.223 0.001 0.000 2.083 40 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 40 L C 2.307 179.175 176.870 -0.004 0.000 1.083 40 L CA 1.341 56.172 54.840 -0.015 0.000 0.752 40 L CB -0.196 41.816 42.059 -0.077 0.000 0.899 40 L HN 0.156 nan 8.230 nan 0.000 0.433 41 K N -0.159 120.239 120.400 -0.004 0.000 2.280 41 K HA -0.185 4.134 4.320 -0.002 0.000 0.202 41 K C 1.503 178.119 176.600 0.027 0.000 1.047 41 K CA 1.075 57.367 56.287 0.007 0.000 0.942 41 K CB -0.036 32.465 32.500 0.000 0.000 0.739 41 K HN 0.417 nan 8.250 nan 0.000 0.457 42 E N 0.662 120.880 120.200 0.031 0.000 2.511 42 E HA -0.050 4.298 4.350 -0.002 0.000 0.196 42 E C 0.505 177.138 176.600 0.055 0.000 1.066 42 E CA 0.357 56.779 56.400 0.037 0.000 0.871 42 E CB 0.169 29.889 29.700 0.033 0.000 0.863 42 E HN 0.336 nan 8.360 nan 0.000 0.520 43 T N -1.098 113.506 114.554 0.083 0.000 2.884 43 T HA 0.183 4.532 4.350 -0.002 0.000 0.277 43 T C 0.427 175.198 174.700 0.119 0.000 0.976 43 T CA -0.974 61.206 62.100 0.134 0.000 0.956 43 T CB 1.118 70.139 68.868 0.255 0.000 1.113 43 T HN -0.148 nan 8.240 nan 0.000 0.554 44 E N 0.020 120.275 120.200 0.091 0.000 2.705 44 E HA 0.308 4.657 4.350 -0.002 0.000 0.272 44 E C -1.300 175.170 176.600 -0.217 0.000 1.528 44 E CA -0.149 56.214 56.400 -0.062 0.000 1.750 44 E CB -1.028 28.602 29.700 -0.118 0.000 1.439 44 E HN 0.569 nan 8.360 nan 0.000 0.449 45 Y N -0.066 120.236 120.300 0.002 0.000 2.534 45 Y HA 0.332 4.880 4.550 -0.002 0.000 0.345 45 Y C -0.143 175.723 175.900 -0.057 0.000 1.031 45 Y CA -1.383 56.698 58.100 -0.033 0.000 1.022 45 Y CB 1.714 40.121 38.460 -0.087 0.000 1.292 45 Y HN -0.013 nan 8.280 nan 0.000 0.459 46 N N 1.635 120.403 118.700 0.113 0.000 2.419 46 N HA 0.366 5.105 4.740 -0.002 0.000 0.264 46 N C -1.283 174.229 175.510 0.005 0.000 1.031 46 N CA -0.178 52.895 53.050 0.039 0.000 0.951 46 N CB 1.834 40.334 38.487 0.023 0.000 1.101 46 N HN 0.252 nan 8.380 nan 0.000 0.488 47 V N 1.956 121.857 119.914 -0.021 0.000 2.370 47 V HA 0.638 4.756 4.120 -0.002 0.000 0.283 47 V C 0.650 176.720 176.094 -0.040 0.000 1.023 47 V CA -0.724 61.539 62.300 -0.061 0.000 0.857 47 V CB 1.070 32.845 31.823 -0.079 0.000 0.985 47 V HN 0.695 nan 8.190 nan 0.000 0.443 48 R N 1.916 122.393 120.500 -0.039 0.000 2.437 48 R HA 0.645 4.984 4.340 -0.002 0.000 0.310 48 R C -0.761 175.534 176.300 -0.010 0.000 0.955 48 R CA -0.820 55.269 56.100 -0.019 0.000 0.851 48 R CB 1.191 nan 30.300 nan 0.000 1.161 48 R HN 0.797 nan 8.270 nan 0.000 0.446 49 D N 0.284 120.681 120.400 -0.005 0.000 2.443 49 D HA 0.073 4.712 4.640 -0.002 0.000 0.221 49 D C 0.744 177.068 176.300 0.039 0.000 1.097 49 D CA -0.283 53.725 54.000 0.013 0.000 0.865 49 D CB 0.522 41.321 40.800 -0.001 0.000 1.034 49 D HN 0.675 nan 8.370 nan 0.000 0.511 50 H N 3.945 122.995 119.070 -0.034 0.000 2.489 50 H HA 0.033 4.587 4.556 -0.002 0.000 0.293 50 H C 0.872 176.177 175.328 -0.039 0.000 1.066 50 H CA 1.625 57.651 56.048 -0.035 0.000 1.305 50 H CB 0.159 29.901 29.762 -0.034 0.000 1.386 50 H HN 0.668 nan 8.280 nan 0.000 0.551 51 G N 0.555 109.423 108.800 0.113 0.000 2.631 51 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.504 51 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.504 51 G C -1.470 173.486 174.900 0.094 0.000 1.306 51 G CA -0.145 44.991 45.100 0.059 0.000 0.897 51 G HN 0.363 nan 8.290 nan 0.000 0.520 52 D N 0.584 121.004 120.400 0.034 0.000 2.198 52 D HA 0.532 5.171 4.640 -0.002 0.000 0.245 52 D C 1.052 177.308 176.300 -0.073 0.000 1.079 52 D CA -0.266 53.737 54.000 0.005 0.000 0.854 52 D CB 1.231 42.036 40.800 0.009 0.000 1.148 52 D HN 0.535 nan 8.370 nan 0.000 0.456 53 L N 1.166 122.280 121.223 -0.182 0.000 2.461 53 L HA 0.333 4.671 4.340 -0.002 0.000 0.272 53 L C 0.661 177.142 176.870 -0.648 0.000 1.197 53 L CA -0.413 54.154 54.840 -0.455 0.000 0.836 53 L CB 0.425 42.044 42.059 -0.733 0.000 1.105 53 L HN 0.331 nan 8.230 nan 0.000 0.477 54 A N 3.709 126.201 122.820 -0.547 0.000 2.258 54 A HA 0.654 4.973 4.320 -0.002 0.000 0.316 54 A C -0.924 176.412 177.584 -0.414 0.000 1.279 54 A CA -0.392 51.431 52.037 -0.356 0.000 0.876 54 A CB 0.087 18.990 19.000 -0.162 0.000 1.170 54 A HN 0.451 nan 8.150 nan 0.000 0.520 55 F N 1.865 121.826 119.950 0.017 0.000 2.404 55 F HA 0.489 5.015 4.527 -0.002 0.000 0.354 55 F C 0.735 176.548 175.800 0.021 0.000 1.122 55 F CA -0.717 57.280 58.000 -0.005 0.000 1.080 55 F CB 1.441 40.442 39.000 0.002 0.000 1.131 55 F HN 0.531 nan 8.300 nan 0.000 0.471 56 V N 3.092 123.104 119.914 0.163 0.000 2.470 56 V HA 0.171 4.289 4.120 -0.002 0.000 0.276 56 V C 0.054 176.219 176.094 0.117 0.000 1.040 56 V CA -0.399 61.963 62.300 0.103 0.000 1.008 56 V CB 0.299 nan 31.823 nan 0.000 0.990 56 V HN 0.622 nan 8.190 nan 0.000 0.477 57 D N 4.382 124.850 120.400 0.114 0.000 2.339 57 D HA 0.313 4.951 4.640 -0.002 0.000 0.256 57 D C -0.078 176.268 176.300 0.078 0.000 1.214 57 D CA 0.189 54.256 54.000 0.112 0.000 0.877 57 D CB 1.476 42.337 40.800 0.101 0.000 1.111 57 D HN 0.359 nan 8.370 nan 0.000 0.478 58 V N 7.520 127.479 119.914 0.075 0.000 2.446 58 V HA 0.143 4.262 4.120 -0.002 0.000 0.276 58 V C -1.498 174.631 176.094 0.058 0.000 1.030 58 V CA -1.017 61.317 62.300 0.057 0.000 1.033 58 V CB 0.647 32.501 31.823 0.052 0.000 0.993 58 V HN 0.536 nan 8.190 nan 0.000 0.477 59 P HA 0.112 nan 4.420 nan 0.000 0.275 59 P C 0.065 177.393 177.300 0.048 0.000 1.228 59 P CA -0.236 62.891 63.100 0.045 0.000 0.786 59 P CB 0.272 31.995 31.700 0.038 0.000 0.927 60 N N 0.788 119.517 118.700 0.047 0.000 2.696 60 N HA -0.210 4.528 4.740 -0.002 0.000 0.256 60 N C -0.672 174.875 175.510 0.062 0.000 1.031 60 N CA 0.434 53.514 53.050 0.050 0.000 0.730 60 N CB -1.454 37.060 38.487 0.045 0.000 0.894 60 N HN 0.361 nan 8.380 nan 0.000 0.544 61 D N 0.625 121.066 120.400 0.068 0.000 2.631 61 D HA 0.181 4.820 4.640 -0.002 0.000 0.227 61 D C -0.611 175.745 176.300 0.093 0.000 1.146 61 D CA -0.103 53.948 54.000 0.086 0.000 1.009 61 D CB -0.192 40.661 40.800 0.089 0.000 1.057 61 D HN 0.364 nan 8.370 nan 0.000 0.509 62 S N 2.561 118.318 115.700 0.094 0.000 2.549 62 S HA 0.183 4.652 4.470 -0.002 0.000 0.286 62 S C -2.121 172.556 174.600 0.129 0.000 1.314 62 S CA -0.902 57.355 58.200 0.095 0.000 1.062 62 S CB 0.746 63.999 63.200 0.088 0.000 0.865 62 S HN 0.381 nan 8.310 nan 0.000 0.498 63 P HA 0.021 nan 4.420 nan 0.000 0.266 63 P C 0.562 177.980 177.300 0.197 0.000 1.195 63 P CA -0.234 62.953 63.100 0.145 0.000 0.768 63 P CB 0.324 32.080 31.700 0.093 0.000 0.838 64 F N 2.919 122.919 119.950 0.085 0.000 2.000 64 F HA -0.156 4.370 4.527 -0.002 0.000 0.295 64 F C 1.547 177.386 175.800 0.065 0.000 1.159 64 F CA 1.982 60.034 58.000 0.086 0.000 1.171 64 F CB -0.333 38.731 39.000 0.108 0.000 0.971 64 F HN 0.383 nan 8.300 nan 0.000 0.479 65 Q N -1.495 118.231 119.800 -0.123 0.000 1.989 65 Q HA 0.188 4.527 4.340 -0.002 0.000 0.166 65 Q C 1.424 177.404 176.000 -0.033 0.000 0.536 65 Q CA 0.198 55.878 55.803 -0.206 0.000 0.651 65 Q CB -0.126 28.427 28.738 -0.309 0.000 1.468 65 Q HN 0.279 nan 8.270 nan 0.000 0.350 66 I N 0.947 121.518 120.570 0.003 0.000 2.852 66 I HA 0.048 4.217 4.170 -0.002 0.000 0.264 66 I C 0.113 176.277 176.117 0.078 0.000 1.179 66 I CA 0.450 61.768 61.300 0.031 0.000 1.480 66 I CB 0.636 38.648 38.000 0.019 0.000 1.111 66 I HN -0.029 nan 8.210 nan 0.000 0.441 67 V N 4.033 124.027 119.914 0.133 0.000 2.557 67 V HA -0.047 4.071 4.120 -0.002 0.000 0.301 67 V C 0.531 176.732 176.094 0.178 0.000 1.026 67 V CA 0.262 62.672 62.300 0.184 0.000 1.137 67 V CB -0.590 31.407 31.823 0.289 0.000 0.917 67 V HN 0.192 nan 8.190 nan 0.000 0.484 68 K N 4.103 124.592 120.400 0.148 0.000 2.123 68 K HA 0.371 4.690 4.320 -0.002 0.000 0.259 68 K C 0.465 177.156 176.600 0.150 0.000 0.960 68 K CA -0.819 55.545 56.287 0.129 0.000 0.872 68 K CB 0.812 33.364 32.500 0.087 0.000 1.079 68 K HN 0.676 nan 8.250 nan 0.000 0.440 69 N N 1.395 120.178 118.700 0.138 0.000 2.708 69 N HA -0.150 4.588 4.740 -0.002 0.000 0.251 69 N C -1.719 173.916 175.510 0.209 0.000 1.017 69 N CA 0.430 53.571 53.050 0.151 0.000 0.742 69 N CB -0.883 37.679 38.487 0.124 0.000 0.943 69 N HN 0.560 nan 8.380 nan 0.000 0.539 70 P HA -0.185 nan 4.420 nan 0.000 0.216 70 P C 1.251 178.712 177.300 0.269 0.000 1.150 70 P CA 1.377 64.679 63.100 0.336 0.000 0.837 70 P CB 0.154 32.024 31.700 0.283 0.000 0.786 71 R N -0.150 120.442 120.500 0.154 0.000 2.075 71 R HA 0.036 4.375 4.340 -0.002 0.000 0.226 71 R C 2.728 179.038 176.300 0.016 0.000 1.114 71 R CA 1.433 57.572 56.100 0.065 0.000 0.972 71 R CB -0.754 29.590 30.300 0.074 0.000 0.869 71 R HN 0.188 nan 8.270 nan 0.000 0.437 72 S N 0.554 116.304 115.700 0.083 0.000 2.383 72 S HA -0.083 4.386 4.470 -0.002 0.000 0.227 72 S C 2.123 176.740 174.600 0.028 0.000 1.026 72 S CA 1.164 59.426 58.200 0.102 0.000 0.981 72 S CB -0.092 63.241 63.200 0.221 0.000 0.818 72 S HN 0.055 nan 8.310 nan 0.000 0.472 73 V N 1.674 121.661 119.914 0.122 0.000 2.379 73 V HA -0.048 4.070 4.120 -0.002 0.000 0.245 73 V C 2.644 178.548 176.094 -0.318 0.000 1.044 73 V CA 1.795 64.124 62.300 0.049 0.000 1.036 73 V CB -1.484 30.548 31.823 0.347 0.000 0.664 73 V HN 0.565 nan 8.190 nan 0.000 0.453 74 G N -0.165 108.271 108.800 -0.606 0.000 2.402 74 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.216 74 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.216 74 G C 1.612 176.303 174.900 -0.348 0.000 1.162 74 G CA 1.140 45.584 45.100 -1.094 0.000 0.777 74 G HN 0.428 nan 8.290 nan 0.000 0.539 75 K N 0.975 121.201 120.400 -0.291 0.000 2.002 75 K HA 0.104 4.422 4.320 -0.002 0.000 0.209 75 K C 2.790 179.187 176.600 -0.339 0.000 1.048 75 K CA 1.519 57.649 56.287 -0.262 0.000 0.930 75 K CB -0.746 31.664 32.500 -0.151 0.000 0.714 75 K HN 0.163 nan 8.250 nan 0.000 0.438 76 A N 1.108 123.661 122.820 -0.445 0.000 1.948 76 A HA -0.228 4.090 4.320 -0.002 0.000 0.220 76 A C 1.949 179.240 177.584 -0.488 0.000 1.177 76 A CA 2.061 53.696 52.037 -0.671 0.000 0.636 76 A CB -0.699 17.264 19.000 -1.728 0.000 0.815 76 A HN 0.418 nan 8.150 nan 0.000 0.449 77 N N -0.824 117.626 118.700 -0.417 0.000 2.216 77 N HA -0.128 4.610 4.740 -0.002 0.000 0.183 77 N C 1.811 177.016 175.510 -0.508 0.000 1.017 77 N CA 1.297 54.222 53.050 -0.208 0.000 0.861 77 N CB -0.222 38.363 38.487 0.163 0.000 0.986 77 N HN 0.768 nan 8.380 nan 0.000 0.428 78 E N 1.264 120.864 120.200 -1.000 0.000 2.077 78 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 78 E C 1.925 178.096 176.600 -0.714 0.000 0.989 78 E CA 0.968 56.406 56.400 -1.604 0.000 0.800 78 E CB 0.088 28.801 29.700 -1.645 0.000 0.746 78 E HN 0.316 nan 8.360 nan 0.000 0.452 79 Q N 0.123 119.670 119.800 -0.422 0.000 2.020 79 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 79 Q C 2.385 178.304 176.000 -0.136 0.000 0.982 79 Q CA 1.510 57.192 55.803 -0.201 0.000 0.838 79 Q CB -0.126 28.590 28.738 -0.037 0.000 0.899 79 Q HN 0.318 nan 8.270 nan 0.000 0.423 80 L N 0.466 121.649 121.223 -0.067 0.000 2.083 80 L HA -0.089 4.249 4.340 -0.002 0.000 0.209 80 L C 2.104 178.939 176.870 -0.057 0.000 1.083 80 L CA 2.099 56.930 54.840 -0.016 0.000 0.752 80 L CB -0.740 41.355 42.059 0.060 0.000 0.899 80 L HN 0.233 nan 8.230 nan 0.000 0.433 81 A N -0.455 122.293 122.820 -0.120 0.000 1.902 81 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 81 A C 2.472 180.019 177.584 -0.062 0.000 1.181 81 A CA 1.730 53.734 52.037 -0.056 0.000 0.623 81 A CB -1.144 17.817 19.000 -0.065 0.000 0.818 81 A HN 0.565 nan 8.150 nan 0.000 0.443 82 A N -0.389 122.354 122.820 -0.128 0.000 1.883 82 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 82 A C 2.246 179.792 177.584 -0.064 0.000 1.186 82 A CA 1.957 53.939 52.037 -0.092 0.000 0.624 82 A CB -1.088 17.840 19.000 -0.120 0.000 0.822 82 A HN 0.432 nan 8.150 nan 0.000 0.444 83 V N -0.295 119.568 119.914 -0.085 0.000 2.255 83 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 83 V C 2.550 178.592 176.094 -0.088 0.000 1.051 83 V CA 2.075 64.311 62.300 -0.107 0.000 1.018 83 V CB -1.057 30.643 31.823 -0.204 0.000 0.641 83 V HN 0.360 nan 8.190 nan 0.000 0.445 84 V N 0.394 120.273 119.914 -0.058 0.000 2.392 84 V HA -0.292 3.827 4.120 -0.002 0.000 0.249 84 V C 2.691 178.795 176.094 0.018 0.000 1.059 84 V CA 2.093 64.386 62.300 -0.012 0.000 1.051 84 V CB -1.188 30.662 31.823 0.046 0.000 0.658 84 V HN 0.577 nan 8.190 nan 0.000 0.455 85 A N -0.524 122.308 122.820 0.021 0.000 1.930 85 A HA -0.207 4.111 4.320 -0.002 0.000 0.217 85 A C 2.167 179.761 177.584 0.017 0.000 1.175 85 A CA 1.799 53.856 52.037 0.034 0.000 0.627 85 A CB -0.439 18.577 19.000 0.027 0.000 0.815 85 A HN 0.511 nan 8.150 nan 0.000 0.443 86 E N -0.158 120.043 120.200 0.001 0.000 2.031 86 E HA -0.157 4.191 4.350 -0.002 0.000 0.193 86 E C 2.353 178.960 176.600 0.013 0.000 0.994 86 E CA 2.223 58.626 56.400 0.005 0.000 0.800 86 E CB -0.523 29.180 29.700 0.004 0.000 0.752 86 E HN 0.716 nan 8.360 nan 0.000 0.447 87 T N -1.293 113.265 114.554 0.007 0.000 2.777 87 T HA -0.162 4.186 4.350 -0.002 0.000 0.266 87 T C 1.777 176.494 174.700 0.029 0.000 1.040 87 T CA 1.093 63.201 62.100 0.014 0.000 1.141 87 T CB -0.237 68.627 68.868 -0.006 0.000 0.868 87 T HN 0.022 nan 8.240 nan 0.000 0.444 88 Q N 0.908 120.731 119.800 0.039 0.000 2.170 88 Q HA -0.049 4.290 4.340 -0.002 0.000 0.203 88 Q C 2.364 178.409 176.000 0.075 0.000 0.976 88 Q CA 1.257 57.112 55.803 0.087 0.000 0.858 88 Q CB -0.364 28.454 28.738 0.134 0.000 0.907 88 Q HN 0.623 nan 8.270 nan 0.000 0.433 89 K N 0.786 121.206 120.400 0.032 0.000 2.057 89 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 89 K C 1.119 177.732 176.600 0.022 0.000 1.049 89 K CA 0.886 57.178 56.287 0.009 0.000 0.931 89 K CB 0.121 32.623 32.500 0.003 0.000 0.714 89 K HN 0.154 nan 8.250 nan 0.000 0.440 90 N N 0.101 118.819 118.700 0.029 0.000 2.515 90 N HA -0.023 4.715 4.740 -0.002 0.000 0.191 90 N C 0.667 176.202 175.510 0.042 0.000 1.182 90 N CA 1.037 54.105 53.050 0.030 0.000 0.879 90 N CB 0.546 39.049 38.487 0.026 0.000 0.984 90 N HN 0.456 nan 8.380 nan 0.000 0.453 91 G N 0.804 109.641 108.800 0.063 0.000 2.147 91 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.244 91 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.244 91 G C 0.340 175.284 174.900 0.074 0.000 1.005 91 G CA 0.807 45.956 45.100 0.082 0.000 0.713 91 G HN 0.538 nan 8.290 nan 0.000 0.515 92 T N -1.841 112.749 114.554 0.060 0.000 2.936 92 T HA 0.762 5.111 4.350 -0.002 0.000 0.282 92 T C 0.337 175.053 174.700 0.026 0.000 1.003 92 T CA -0.990 61.133 62.100 0.039 0.000 1.005 92 T CB 2.127 71.005 68.868 0.016 0.000 1.097 92 T HN 0.477 nan 8.240 nan 0.000 0.532 93 I N 2.797 123.368 120.570 0.002 0.000 2.312 93 I HA 0.275 4.443 4.170 -0.002 0.000 0.290 93 I C 0.556 176.645 176.117 -0.046 0.000 1.008 93 I CA -0.674 60.618 61.300 -0.013 0.000 1.226 93 I CB 1.514 39.533 38.000 0.032 0.000 1.371 93 I HN 0.844 nan 8.210 nan 0.000 0.468 94 S N 6.043 121.705 115.700 -0.062 0.000 2.537 94 S HA 0.593 5.062 4.470 -0.002 0.000 0.275 94 S C -0.445 174.140 174.600 -0.024 0.000 1.272 94 S CA -0.729 57.441 58.200 -0.050 0.000 1.050 94 S CB 1.777 64.947 63.200 -0.050 0.000 0.961 94 S HN 0.313 nan 8.310 nan 0.000 0.496 95 V N 3.706 123.612 119.914 -0.014 0.000 2.376 95 V HA 0.340 4.458 4.120 -0.002 0.000 0.287 95 V C -0.471 175.633 176.094 0.017 0.000 1.015 95 V CA -0.700 61.610 62.300 0.017 0.000 0.834 95 V CB 1.442 33.281 31.823 0.028 0.000 1.001 95 V HN 0.861 nan 8.190 nan 0.000 0.428 96 V N 6.727 126.662 119.914 0.035 0.000 2.407 96 V HA 0.441 4.560 4.120 -0.002 0.000 0.278 96 V C -0.036 176.096 176.094 0.064 0.000 1.037 96 V CA -0.466 61.868 62.300 0.057 0.000 0.900 96 V CB 1.628 33.507 31.823 0.093 0.000 0.983 96 V HN 0.631 nan 8.190 nan 0.000 0.459 97 L N 5.230 126.494 121.223 0.068 0.000 2.264 97 L HA 0.589 4.927 4.340 -0.002 0.000 0.287 97 L C 0.996 177.924 176.870 0.097 0.000 1.039 97 L CA -0.153 54.728 54.840 0.070 0.000 0.829 97 L CB 1.008 43.101 42.059 0.057 0.000 1.211 97 L HN 0.772 nan 8.230 nan 0.000 0.427 98 G N 1.515 110.375 108.800 0.100 0.000 2.616 98 G HA2 0.574 4.533 3.960 -0.002 0.000 0.268 98 G HA3 0.574 4.533 3.960 -0.002 0.000 0.268 98 G C 0.147 175.113 174.900 0.109 0.000 1.213 98 G CA 0.161 45.334 45.100 0.121 0.000 0.926 98 G HN 0.905 nan 8.290 nan 0.000 0.523 99 G N -0.532 108.337 108.800 0.114 0.000 2.721 99 G HA2 0.230 4.189 3.960 -0.002 0.000 0.686 99 G HA3 0.230 4.189 3.960 -0.002 0.000 0.686 99 G C -0.349 174.627 174.900 0.126 0.000 1.236 99 G CA 0.197 45.383 45.100 0.142 0.000 0.786 99 G HN 1.255 nan 8.290 nan 0.000 0.616 100 D N -0.372 120.105 120.400 0.128 0.000 2.383 100 D HA 0.537 5.176 4.640 -0.002 0.000 0.248 100 D C 1.685 178.102 176.300 0.194 0.000 1.170 100 D CA 0.560 54.642 54.000 0.138 0.000 0.977 100 D CB 0.332 41.185 40.800 0.090 0.000 1.120 100 D HN 1.037 nan 8.370 nan 0.000 0.481 101 N N -0.357 118.478 118.700 0.225 0.000 2.417 101 N HA -0.213 4.525 4.740 -0.002 0.000 0.187 101 N C 1.721 177.408 175.510 0.295 0.000 1.027 101 N CA 1.692 54.890 53.050 0.247 0.000 0.891 101 N CB -0.992 nan 38.487 nan 0.000 0.956 101 N HN 0.537 nan 8.380 nan 0.000 0.442 102 S N -0.502 115.373 115.700 0.293 0.000 2.419 102 S HA -0.072 4.396 4.470 -0.002 0.000 0.233 102 S C 1.689 176.436 174.600 0.244 0.000 1.016 102 S CA 1.399 59.768 58.200 0.281 0.000 0.974 102 S CB -0.257 63.124 63.200 0.302 0.000 0.786 102 S HN 0.502 nan 8.310 nan 0.000 0.492 103 M N 1.524 121.258 119.600 0.224 0.000 2.686 103 M HA 0.270 4.748 4.480 -0.002 0.000 0.246 103 M C 2.061 178.480 176.300 0.198 0.000 1.096 103 M CA 0.488 55.884 55.300 0.160 0.000 1.076 103 M CB -1.722 30.966 32.600 0.146 0.000 1.504 103 M HN 0.571 nan 8.290 nan 0.000 0.524 104 A N 0.024 122.997 122.820 0.255 0.000 2.123 104 A HA 0.051 4.369 4.320 -0.002 0.000 0.214 104 A C 2.161 179.914 177.584 0.281 0.000 1.152 104 A CA 0.434 52.654 52.037 0.306 0.000 0.728 104 A CB -0.446 18.814 19.000 0.435 0.000 0.814 104 A HN 0.438 nan 8.150 nan 0.000 0.464 105 I N -0.413 120.312 120.570 0.260 0.000 2.163 105 I HA -0.156 4.012 4.170 -0.002 0.000 0.240 105 I C 2.731 179.020 176.117 0.286 0.000 1.081 105 I CA 1.277 62.726 61.300 0.248 0.000 1.353 105 I CB -0.764 37.382 38.000 0.244 0.000 1.054 105 I HN 0.366 nan 8.210 nan 0.000 0.407 106 G N -0.096 108.876 108.800 0.287 0.000 2.418 106 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 106 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 106 G C 1.794 176.807 174.900 0.188 0.000 1.158 106 G CA 1.053 46.303 45.100 0.250 0.000 0.771 106 G HN 0.382 nan 8.290 nan 0.000 0.545 107 S N 0.297 116.108 115.700 0.185 0.000 2.359 107 S HA -0.088 4.381 4.470 -0.002 0.000 0.224 107 S C 2.418 177.111 174.600 0.155 0.000 1.035 107 S CA 1.352 59.676 58.200 0.207 0.000 1.018 107 S CB -0.291 63.081 63.200 0.287 0.000 0.876 107 S HN 0.358 nan 8.310 nan 0.000 0.448 108 I N 0.921 121.516 120.570 0.042 0.000 2.353 108 I HA -0.088 4.080 4.170 -0.002 0.000 0.248 108 I C 2.612 178.748 176.117 0.031 0.000 1.119 108 I CA 0.850 62.068 61.300 -0.137 0.000 1.417 108 I CB -0.464 37.447 38.000 -0.148 0.000 1.078 108 I HN 0.278 nan 8.210 nan 0.000 0.421 109 S N 1.094 116.869 115.700 0.126 0.000 2.354 109 S HA -0.153 4.315 4.470 -0.002 0.000 0.219 109 S C 2.213 176.914 174.600 0.167 0.000 1.035 109 S CA 1.545 59.849 58.200 0.172 0.000 1.037 109 S CB -1.067 62.324 63.200 0.319 0.000 0.956 109 S HN 0.608 nan 8.310 nan 0.000 0.428 110 G N 1.041 109.945 108.800 0.174 0.000 2.553 110 G HA2 -0.352 3.606 3.960 -0.002 0.000 0.218 110 G HA3 -0.352 3.606 3.960 -0.002 0.000 0.218 110 G C 1.160 176.174 174.900 0.191 0.000 1.195 110 G CA 1.554 46.740 45.100 0.144 0.000 0.779 110 G HN 0.699 nan 8.290 nan 0.000 0.577 111 H N 0.761 119.890 119.070 0.098 0.000 2.390 111 H HA -0.079 4.476 4.556 -0.002 0.000 0.298 111 H C 2.756 178.163 175.328 0.131 0.000 1.106 111 H CA 1.046 57.178 56.048 0.140 0.000 1.297 111 H CB 0.040 29.898 29.762 0.160 0.000 1.375 111 H HN 0.383 nan 8.280 nan 0.000 0.509 112 A N 0.865 123.757 122.820 0.121 0.000 2.014 112 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 112 A C 2.380 179.997 177.584 0.054 0.000 1.163 112 A CA 0.793 52.850 52.037 0.034 0.000 0.652 112 A CB -0.271 18.732 19.000 0.005 0.000 0.808 112 A HN 0.437 nan 8.150 nan 0.000 0.449 113 R N -0.613 119.932 120.500 0.075 0.000 2.096 113 R HA -0.088 4.250 4.340 -0.002 0.000 0.235 113 R C 1.831 178.137 176.300 0.010 0.000 1.127 113 R CA 1.599 57.728 56.100 0.049 0.000 0.968 113 R CB -0.395 29.941 30.300 0.059 0.000 0.861 113 R HN 0.415 nan 8.270 nan 0.000 0.440 114 V N -0.712 119.206 119.914 0.006 0.000 2.599 114 V HA -0.090 4.028 4.120 -0.002 0.000 0.245 114 V C 0.223 176.132 176.094 -0.309 0.000 1.046 114 V CA 1.189 63.409 62.300 -0.133 0.000 1.065 114 V CB -0.277 31.473 31.823 -0.121 0.000 0.703 114 V HN 0.297 nan 8.190 nan 0.000 0.464 115 H N 0.752 119.871 119.070 0.083 0.000 2.530 115 H HA 0.267 4.821 4.556 -0.002 0.000 0.246 115 H C -1.828 173.479 175.328 -0.035 0.000 1.346 115 H CA -1.575 54.491 56.048 0.029 0.000 1.424 115 H CB 1.087 30.877 29.762 0.047 0.000 1.445 115 H HN 0.145 nan 8.280 nan 0.000 0.511 116 P HA -0.149 nan 4.420 nan 0.000 0.228 116 P C 0.381 177.689 177.300 0.012 0.000 1.151 116 P CA 1.045 64.157 63.100 0.020 0.000 0.770 116 P CB 0.487 32.194 31.700 0.012 0.000 0.786 117 D N -0.536 119.881 120.400 0.029 0.000 2.424 117 D HA 0.054 4.693 4.640 -0.002 0.000 0.220 117 D C 0.796 177.091 176.300 -0.008 0.000 1.150 117 D CA -0.420 53.586 54.000 0.010 0.000 0.831 117 D CB -0.666 40.146 40.800 0.020 0.000 0.981 117 D HN 0.060 nan 8.370 nan 0.000 0.500 118 L N 0.738 121.939 121.223 -0.037 0.000 2.476 118 L HA 0.392 4.731 4.340 -0.002 0.000 0.264 118 L C 0.437 177.288 176.870 -0.033 0.000 1.224 118 L CA -1.716 53.080 54.840 -0.074 0.000 0.821 118 L CB -0.372 41.544 42.059 -0.238 0.000 1.101 118 L HN 0.210 nan 8.230 nan 0.000 0.488 119 C N -0.688 118.617 119.300 0.009 0.000 2.667 119 C HA 0.965 5.423 4.460 -0.002 0.000 0.323 119 C C -0.058 174.993 174.990 0.102 0.000 1.214 119 C CA -0.928 58.119 59.018 0.049 0.000 1.721 119 C CB 1.074 28.856 27.740 0.069 0.000 2.275 119 C HN 0.772 nan 8.230 nan 0.000 0.491 120 V N 2.033 122.018 119.914 0.118 0.000 2.604 120 V HA 0.528 4.646 4.120 -0.002 0.000 0.305 120 V C -0.284 175.921 176.094 0.186 0.000 1.043 120 V CA -0.371 62.041 62.300 0.187 0.000 0.888 120 V CB 1.605 33.529 31.823 0.169 0.000 0.995 120 V HN 0.842 nan 8.190 nan 0.000 0.429 121 I N 4.004 124.709 120.570 0.225 0.000 2.382 121 I HA 0.291 4.459 4.170 -0.002 0.000 0.285 121 I C -0.823 175.430 176.117 0.226 0.000 1.007 121 I CA -0.211 61.208 61.300 0.197 0.000 1.142 121 I CB 1.260 39.367 38.000 0.178 0.000 1.289 121 I HN 0.675 nan 8.210 nan 0.000 0.453 122 W N 8.349 129.626 121.300 -0.038 0.000 2.283 122 W HA 0.469 5.127 4.660 -0.002 0.000 0.317 122 W C -1.457 175.062 176.519 0.001 0.000 1.042 122 W CA -0.500 56.824 57.345 -0.036 0.000 1.348 122 W CB 1.456 30.812 29.460 -0.174 0.000 1.216 122 W HN 0.106 nan 8.180 nan 0.000 0.404 123 V N 7.129 126.915 119.914 -0.213 0.000 2.350 123 V HA 0.333 4.452 4.120 -0.002 0.000 0.276 123 V C -0.071 175.761 176.094 -0.437 0.000 1.028 123 V CA 0.058 62.144 62.300 -0.357 0.000 0.860 123 V CB 1.117 32.459 31.823 -0.802 0.000 0.990 123 V HN 0.473 nan 8.190 nan 0.000 0.453 124 D N 3.010 123.345 120.400 -0.109 0.000 2.742 124 D HA 0.389 5.027 4.640 -0.002 0.000 0.262 124 D C 0.318 176.658 176.300 0.067 0.000 1.240 124 D CA -0.007 53.992 54.000 -0.003 0.000 0.752 124 D CB 2.458 43.366 40.800 0.180 0.000 1.290 124 D HN 0.408 nan 8.370 nan 0.000 0.420 125 A N 0.919 123.747 122.820 0.012 0.000 2.208 125 A HA 0.150 4.469 4.320 -0.002 0.000 0.209 125 A C 0.106 177.445 177.584 -0.409 0.000 1.161 125 A CA 1.004 52.903 52.037 -0.230 0.000 0.782 125 A CB -0.268 18.503 19.000 -0.382 0.000 0.816 125 A HN 0.482 nan 8.150 nan 0.000 0.477 126 H N -2.785 116.351 119.070 0.109 0.000 2.747 126 H HA 0.412 4.966 4.556 -0.003 0.000 0.371 126 H C 1.160 176.570 175.328 0.138 0.000 1.161 126 H CA 0.047 56.143 56.048 0.079 0.000 1.167 126 H CB 1.344 31.159 29.762 0.087 0.000 1.732 126 H HN 0.098 nan 8.280 nan 0.000 0.544 127 T N -2.486 112.070 114.554 0.003 0.000 3.014 127 T HA -0.048 4.300 4.350 -0.002 0.000 0.263 127 T C 0.185 174.867 174.700 -0.029 0.000 1.078 127 T CA 0.429 62.346 62.100 -0.304 0.000 1.135 127 T CB -0.168 68.348 68.868 -0.587 0.000 0.895 127 T HN 0.691 nan 8.240 nan 0.000 0.480 128 D N 0.466 120.902 120.400 0.059 0.000 2.686 128 D HA -0.144 4.495 4.640 -0.002 0.000 0.235 128 D C -0.006 176.247 176.300 -0.078 0.000 1.160 128 D CA 0.317 54.337 54.000 0.033 0.000 0.645 128 D CB -1.445 39.509 40.800 0.257 0.000 1.039 128 D HN 0.541 nan 8.370 nan 0.000 0.423 129 I N -0.202 120.302 120.570 -0.109 0.000 3.762 129 I HA 0.004 4.173 4.170 -0.002 0.000 0.333 129 I C 0.207 176.228 176.117 -0.159 0.000 1.566 129 I CA -0.259 60.958 61.300 -0.138 0.000 1.129 129 I CB 0.144 38.071 38.000 -0.122 0.000 1.218 129 I HN -0.097 nan 8.210 nan 0.000 0.456 130 N N 2.037 120.649 118.700 -0.147 0.000 2.497 130 N HA 0.112 4.851 4.740 -0.002 0.000 0.271 130 N C 0.219 175.559 175.510 -0.284 0.000 1.142 130 N CA 0.280 53.231 53.050 -0.164 0.000 0.965 130 N CB 1.242 39.661 38.487 -0.113 0.000 1.077 130 N HN 0.237 nan 8.380 nan 0.000 0.462 131 T N -0.361 113.979 114.554 -0.357 0.000 2.847 131 T HA 0.295 4.643 4.350 -0.002 0.000 0.279 131 T C -1.796 172.641 174.700 -0.439 0.000 0.984 131 T CA -1.608 60.091 62.100 -0.668 0.000 0.988 131 T CB 1.480 69.939 68.868 -0.680 0.000 1.040 131 T HN 0.147 nan 8.240 nan 0.000 0.528 132 P HA 0.006 nan 4.420 nan 0.000 0.222 132 P C 1.281 178.554 177.300 -0.044 0.000 1.142 132 P CA 0.849 63.869 63.100 -0.132 0.000 0.788 132 P CB -0.052 31.662 31.700 0.024 0.000 0.767 133 L N -1.494 119.684 121.223 -0.076 0.000 2.130 133 L HA -0.057 4.281 4.340 -0.002 0.000 0.200 133 L C 2.519 179.363 176.870 -0.042 0.000 1.075 133 L CA 1.938 56.763 54.840 -0.024 0.000 0.768 133 L CB -1.665 40.397 42.059 0.006 0.000 0.933 133 L HN 0.046 nan 8.230 nan 0.000 0.451 134 T N -3.217 111.295 114.554 -0.070 0.000 2.867 134 T HA -0.080 4.269 4.350 -0.002 0.000 0.268 134 T C 0.972 175.642 174.700 -0.050 0.000 1.057 134 T CA 0.591 62.657 62.100 -0.056 0.000 1.136 134 T CB -1.129 67.702 68.868 -0.061 0.000 0.874 134 T HN 0.267 nan 8.240 nan 0.000 0.466 135 T N 3.056 117.574 114.554 -0.060 0.000 2.923 135 T HA 0.163 4.512 4.350 -0.002 0.000 0.304 135 T C 1.250 175.940 174.700 -0.015 0.000 1.044 135 T CA 0.285 62.364 62.100 -0.035 0.000 1.141 135 T CB 0.712 69.567 68.868 -0.021 0.000 1.023 135 T HN 0.518 nan 8.240 nan 0.000 0.533 136 S N 0.330 116.026 115.700 -0.007 0.000 2.556 136 S HA 0.259 4.727 4.470 -0.002 0.000 0.216 136 S C 0.775 175.382 174.600 0.011 0.000 0.970 136 S CA -0.310 57.889 58.200 -0.001 0.000 0.912 136 S CB -0.070 63.129 63.200 -0.002 0.000 0.790 136 S HN 0.896 nan 8.310 nan 0.000 0.504 137 S N -0.741 114.972 115.700 0.022 0.000 2.661 137 S HA 0.762 5.231 4.470 -0.002 0.000 0.285 137 S C 0.915 175.545 174.600 0.050 0.000 1.138 137 S CA -0.375 57.847 58.200 0.037 0.000 0.855 137 S CB 0.977 64.209 63.200 0.053 0.000 1.136 137 S HN 0.133 nan 8.310 nan 0.000 0.484 138 G N 0.655 109.492 108.800 0.061 0.000 2.430 138 G HA2 0.019 3.978 3.960 -0.002 0.000 0.216 138 G HA3 0.019 3.978 3.960 -0.002 0.000 0.216 138 G C 0.186 175.150 174.900 0.107 0.000 1.146 138 G CA -0.251 44.898 45.100 0.081 0.000 0.793 138 G HN 0.756 nan 8.290 nan 0.000 0.537 139 N N 0.861 119.633 118.700 0.120 0.000 1.923 139 N HA -0.083 4.656 4.740 -0.002 0.000 0.305 139 N C 1.033 176.679 175.510 0.228 0.000 1.339 139 N CA 0.276 53.441 53.050 0.193 0.000 0.825 139 N CB 0.764 39.420 38.487 0.281 0.000 1.095 139 N HN 0.150 nan 8.380 nan 0.000 0.498 140 L N 1.668 123.025 121.223 0.224 0.000 2.313 140 L HA -0.105 4.234 4.340 -0.002 0.000 0.214 140 L C 2.084 179.097 176.870 0.239 0.000 1.119 140 L CA 0.661 55.625 54.840 0.207 0.000 0.809 140 L CB -0.365 41.811 42.059 0.195 0.000 0.933 140 L HN 0.744 nan 8.230 nan 0.000 0.449 141 H N -1.918 117.217 119.070 0.108 0.000 2.489 141 H HA -0.069 4.485 4.556 -0.002 0.000 0.295 141 H C 1.777 177.179 175.328 0.123 0.000 1.082 141 H CA 1.010 57.130 56.048 0.120 0.000 1.295 141 H CB -0.206 29.602 29.762 0.076 0.000 1.380 141 H HN 0.186 nan 8.280 nan 0.000 0.548 142 G N -0.317 108.321 108.800 -0.270 0.000 3.284 142 G HA2 0.059 4.017 3.960 -0.002 0.000 0.236 142 G HA3 0.059 4.017 3.960 -0.002 0.000 0.236 142 G C 0.700 175.556 174.900 -0.072 0.000 1.158 142 G CA -0.212 44.718 45.100 -0.283 0.000 0.774 142 G HN 0.533 nan 8.290 nan 0.000 0.545 143 Q N -0.616 119.202 119.800 0.030 0.000 2.140 143 Q HA 0.089 4.428 4.340 -0.002 0.000 0.227 143 Q C -1.350 174.744 176.000 0.157 0.000 0.798 143 Q CA -0.867 54.966 55.803 0.050 0.000 0.987 143 Q CB 0.922 29.721 28.738 0.101 0.000 1.161 143 Q HN 0.218 nan 8.270 nan 0.000 0.480 144 P HA -0.234 nan 4.420 nan 0.000 0.216 144 P C 1.427 178.800 177.300 0.122 0.000 1.167 144 P CA 1.409 64.641 63.100 0.221 0.000 0.914 144 P CB 0.049 31.938 31.700 0.314 0.000 0.793 145 V N -0.398 119.467 119.914 -0.082 0.000 2.568 145 V HA -0.261 3.858 4.120 -0.002 0.000 0.253 145 V C 2.423 178.463 176.094 -0.090 0.000 1.072 145 V CA 2.012 64.212 62.300 -0.167 0.000 1.084 145 V CB -1.920 29.682 31.823 -0.369 0.000 0.676 145 V HN 0.133 nan 8.190 nan 0.000 0.469 146 A N -0.323 122.424 122.820 -0.122 0.000 1.930 146 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 146 A C 1.923 179.396 177.584 -0.186 0.000 1.175 146 A CA 1.503 53.385 52.037 -0.260 0.000 0.627 146 A CB -0.646 18.012 19.000 -0.571 0.000 0.815 146 A HN 0.499 nan 8.150 nan 0.000 0.443 147 F N -0.550 119.361 119.950 -0.065 0.000 2.748 147 F HA 0.126 4.652 4.527 -0.002 0.000 0.299 147 F C 1.608 177.411 175.800 0.004 0.000 1.154 147 F CA 0.698 58.712 58.000 0.023 0.000 1.446 147 F CB 0.007 38.968 39.000 -0.064 0.000 1.112 147 F HN 0.094 nan 8.300 nan 0.000 0.584 148 L N -1.203 120.099 121.223 0.132 0.000 2.609 148 L HA 0.196 4.534 4.340 -0.002 0.000 0.230 148 L C 0.431 177.313 176.870 0.021 0.000 1.087 148 L CA -0.003 54.877 54.840 0.067 0.000 0.874 148 L CB 0.214 42.301 42.059 0.047 0.000 1.114 148 L HN -0.088 nan 8.230 nan 0.000 0.488 149 L N 0.853 122.079 121.223 0.006 0.000 2.367 149 L HA 0.080 4.418 4.340 -0.002 0.000 0.275 149 L C 1.242 178.109 176.870 -0.005 0.000 1.129 149 L CA 0.100 54.933 54.840 -0.012 0.000 0.839 149 L CB 1.298 43.340 42.059 -0.028 0.000 1.133 149 L HN 0.100 nan 8.230 nan 0.000 0.453 150 K N 1.883 122.275 120.400 -0.013 0.000 2.002 150 K HA -0.182 4.137 4.320 -0.002 0.000 0.209 150 K C 1.413 178.000 176.600 -0.022 0.000 1.048 150 K CA 1.470 57.747 56.287 -0.018 0.000 0.930 150 K CB 0.067 32.556 32.500 -0.019 0.000 0.714 150 K HN 0.517 nan 8.250 nan 0.000 0.438 151 E N 0.479 120.666 120.200 -0.021 0.000 2.448 151 E HA -0.151 4.198 4.350 -0.002 0.000 0.203 151 E C 0.787 177.376 176.600 -0.019 0.000 1.046 151 E CA 0.679 57.065 56.400 -0.024 0.000 0.871 151 E CB 0.059 29.742 29.700 -0.029 0.000 0.790 151 E HN 0.053 nan 8.360 nan 0.000 0.545 152 L N -0.162 121.060 121.223 -0.002 0.000 2.808 152 L HA 0.178 4.517 4.340 -0.002 0.000 0.246 152 L C 0.058 176.947 176.870 0.031 0.000 1.153 152 L CA -0.148 54.718 54.840 0.044 0.000 0.956 152 L CB 0.169 42.273 42.059 0.075 0.000 1.270 152 L HN -0.204 nan 8.230 nan 0.000 0.528 153 K N 0.623 120.991 120.400 -0.053 0.000 2.402 153 K HA 0.403 4.721 4.320 -0.002 0.000 0.285 153 K C 1.296 177.776 176.600 -0.200 0.000 1.054 153 K CA 0.967 57.163 56.287 -0.152 0.000 1.001 153 K CB -0.214 32.225 32.500 -0.102 0.000 0.946 153 K HN 0.259 nan 8.250 nan 0.000 0.473 154 G N 4.320 112.897 108.800 -0.371 0.000 2.179 154 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.260 154 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.260 154 G C 0.437 175.214 174.900 -0.204 0.000 0.977 154 G CA 0.434 45.356 45.100 -0.298 0.000 0.641 154 G HN 0.604 nan 8.290 nan 0.000 0.533 155 K N -0.254 120.066 120.400 -0.133 0.000 2.505 155 K HA 0.365 4.684 4.320 -0.002 0.000 0.192 155 K C 0.435 177.135 176.600 0.168 0.000 1.025 155 K CA 0.730 57.043 56.287 0.043 0.000 1.086 155 K CB -0.412 32.153 32.500 0.108 0.000 0.840 155 K HN 0.911 nan 8.250 nan 0.000 0.514 156 F N -0.903 118.997 119.950 -0.084 0.000 2.719 156 F HA 0.495 5.021 4.527 -0.003 0.000 0.309 156 F C -3.030 172.743 175.800 -0.045 0.000 1.138 156 F CA -2.813 55.142 58.000 -0.074 0.000 0.943 156 F CB 0.298 39.217 39.000 -0.136 0.000 1.304 156 F HN -0.267 nan 8.300 nan 0.000 0.445 157 P HA 0.094 nan 4.420 nan 0.000 0.269 157 P C -0.855 176.441 177.300 -0.006 0.000 1.215 157 P CA -0.037 63.124 63.100 0.101 0.000 0.780 157 P CB 0.761 32.662 31.700 0.334 0.000 0.898 158 D N 0.885 121.240 120.400 -0.074 0.000 2.417 158 D HA 0.109 4.748 4.640 -0.002 0.000 0.250 158 D C 0.051 176.195 176.300 -0.260 0.000 1.166 158 D CA 0.194 54.115 54.000 -0.131 0.000 0.881 158 D CB 0.877 41.624 40.800 -0.089 0.000 1.164 158 D HN 0.030 nan 8.370 nan 0.000 0.467 159 V N 5.002 124.790 119.914 -0.210 0.000 2.509 159 V HA 0.198 4.316 4.120 -0.002 0.000 0.284 159 V C -1.989 174.034 176.094 -0.118 0.000 1.047 159 V CA -1.707 60.341 62.300 -0.419 0.000 0.952 159 V CB 1.349 33.087 31.823 -0.141 0.000 0.988 159 V HN 0.359 nan 8.190 nan 0.000 0.469 160 P HA 0.254 nan 4.420 nan 0.000 0.263 160 P C 0.909 178.305 177.300 0.159 0.000 1.195 160 P CA 1.369 64.483 63.100 0.023 0.000 0.762 160 P CB 0.589 32.312 31.700 0.038 0.000 0.799 161 G N 2.027 110.894 108.800 0.111 0.000 2.213 161 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.226 161 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.226 161 G C 0.379 175.211 174.900 -0.113 0.000 0.992 161 G CA -0.416 44.688 45.100 0.006 0.000 0.632 161 G HN 0.440 nan 8.290 nan 0.000 0.511 162 F N 2.166 122.075 119.950 -0.069 0.000 2.668 162 F HA 0.304 4.830 4.527 -0.002 0.000 0.301 162 F C 2.074 177.606 175.800 -0.446 0.000 1.106 162 F CA 0.637 58.395 58.000 -0.403 0.000 1.289 162 F CB 0.654 39.436 39.000 -0.364 0.000 1.006 162 F HN 0.140 nan 8.300 nan 0.000 0.535 163 S N 0.529 116.206 115.700 -0.038 0.000 2.383 163 S HA -0.222 4.247 4.470 -0.002 0.000 0.229 163 S C 1.856 176.442 174.600 -0.023 0.000 1.030 163 S CA 1.325 59.522 58.200 -0.005 0.000 1.002 163 S CB -0.742 62.501 63.200 0.072 0.000 0.829 163 S HN 0.734 nan 8.310 nan 0.000 0.467 164 W N 2.322 123.636 121.300 0.024 0.000 2.525 164 W HA 0.224 4.882 4.660 -0.002 0.000 0.259 164 W C -0.179 176.364 176.519 0.040 0.000 1.253 164 W CA -0.244 57.108 57.345 0.012 0.000 1.262 164 W CB -1.185 28.261 29.460 -0.024 0.000 1.122 164 W HN -0.045 nan 8.180 nan 0.000 0.607 165 V N 3.036 122.524 119.914 -0.710 0.000 2.655 165 V HA 0.114 4.233 4.120 -0.002 0.000 0.300 165 V C 0.325 176.318 176.094 -0.167 0.000 1.044 165 V CA 0.867 62.813 62.300 -0.590 0.000 1.095 165 V CB 0.833 32.283 31.823 -0.621 0.000 0.952 165 V HN -0.023 nan 8.190 nan 0.000 0.485 166 T N 6.722 121.241 114.554 -0.059 0.000 2.847 166 T HA 0.364 4.712 4.350 -0.002 0.000 0.291 166 T C -2.591 172.109 174.700 -0.000 0.000 0.998 166 T CA -1.022 61.071 62.100 -0.012 0.000 0.967 166 T CB 1.666 70.549 68.868 0.025 0.000 0.954 166 T HN 0.445 nan 8.240 nan 0.000 0.441 167 P HA 0.054 nan 4.420 nan 0.000 0.257 167 P C 0.736 178.039 177.300 0.005 0.000 1.189 167 P CA -0.117 62.986 63.100 0.004 0.000 0.780 167 P CB -0.074 31.621 31.700 -0.009 0.000 0.772 168 C N 3.545 122.852 119.300 0.011 0.000 2.558 168 C HA 0.307 4.766 4.460 -0.002 0.000 0.288 168 C C 1.122 176.108 174.990 -0.007 0.000 1.338 168 C CA -0.349 58.673 59.018 0.006 0.000 1.760 168 C CB -1.283 26.467 27.740 0.016 0.000 2.159 168 C HN 0.518 nan 8.230 nan 0.000 0.518 169 I N 1.055 121.618 120.570 -0.011 0.000 2.562 169 I HA 0.702 4.870 4.170 -0.002 0.000 0.301 169 I C -0.001 176.105 176.117 -0.018 0.000 1.003 169 I CA -0.292 60.997 61.300 -0.018 0.000 1.127 169 I CB 1.854 39.839 38.000 -0.025 0.000 1.304 169 I HN 0.177 nan 8.210 nan 0.000 0.446 170 S N 4.143 119.832 115.700 -0.018 0.000 2.730 170 S HA 0.662 5.131 4.470 -0.002 0.000 0.284 170 S C 1.227 175.821 174.600 -0.010 0.000 1.153 170 S CA -0.183 58.008 58.200 -0.016 0.000 0.995 170 S CB 1.595 64.785 63.200 -0.017 0.000 1.058 170 S HN 1.010 nan 8.310 nan 0.000 0.552 171 A N 0.560 123.378 122.820 -0.003 0.000 2.131 171 A HA 0.015 4.333 4.320 -0.002 0.000 0.220 171 A C 1.641 179.261 177.584 0.060 0.000 1.158 171 A CA 1.372 53.419 52.037 0.017 0.000 0.665 171 A CB -0.700 18.305 19.000 0.010 0.000 0.795 171 A HN 0.683 nan 8.150 nan 0.000 0.460 172 K N 0.237 120.661 120.400 0.039 0.000 2.417 172 K HA 0.109 4.427 4.320 -0.002 0.000 0.196 172 K C -0.081 176.517 176.600 -0.004 0.000 1.023 172 K CA 0.421 56.732 56.287 0.040 0.000 1.122 172 K CB 0.315 32.789 32.500 -0.042 0.000 0.850 172 K HN 0.396 nan 8.250 nan 0.000 0.521 173 D N -0.502 119.913 120.400 0.024 0.000 2.433 173 D HA 0.131 4.769 4.640 -0.002 0.000 0.211 173 D C -0.167 176.166 176.300 0.055 0.000 1.114 173 D CA 0.016 54.027 54.000 0.017 0.000 0.837 173 D CB 0.962 41.758 40.800 -0.007 0.000 0.984 173 D HN 0.152 nan 8.370 nan 0.000 0.505 174 I N 0.831 121.442 120.570 0.069 0.000 2.545 174 I HA 0.350 4.519 4.170 -0.002 0.000 0.292 174 I C -1.501 174.648 176.117 0.053 0.000 1.040 174 I CA -0.785 60.516 61.300 0.001 0.000 1.068 174 I CB 2.239 40.141 38.000 -0.165 0.000 1.251 174 I HN -0.408 nan 8.210 nan 0.000 0.424 175 V N 7.221 127.161 119.914 0.044 0.000 2.709 175 V HA 0.439 4.558 4.120 -0.002 0.000 0.308 175 V C -1.226 174.933 176.094 0.110 0.000 1.062 175 V CA -0.479 61.895 62.300 0.123 0.000 0.901 175 V CB 1.966 33.930 31.823 0.235 0.000 1.003 175 V HN 0.540 nan 8.190 nan 0.000 0.425 176 Y N 4.424 124.858 120.300 0.224 0.000 2.420 176 Y HA 0.739 5.288 4.550 -0.002 0.000 0.334 176 Y C 0.144 176.219 175.900 0.291 0.000 1.094 176 Y CA -0.674 57.585 58.100 0.265 0.000 1.126 176 Y CB 1.791 40.373 38.460 0.204 0.000 1.217 176 Y HN 0.400 nan 8.280 nan 0.000 0.462 177 I N 1.103 121.923 120.570 0.418 0.000 2.607 177 I HA 0.458 4.627 4.170 -0.002 0.000 0.290 177 I C 0.285 176.507 176.117 0.176 0.000 1.129 177 I CA -0.530 60.940 61.300 0.283 0.000 1.042 177 I CB 2.302 40.391 38.000 0.148 0.000 1.242 177 I HN 0.793 nan 8.210 nan 0.000 0.421 178 G N 4.982 113.871 108.800 0.150 0.000 2.159 178 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.227 178 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.227 178 G C 0.035 174.958 174.900 0.038 0.000 0.986 178 G CA -0.636 44.509 45.100 0.074 0.000 0.651 178 G HN 0.459 nan 8.290 nan 0.000 0.523 179 L N 0.278 121.529 121.223 0.046 0.000 2.525 179 L HA 0.396 4.735 4.340 -0.002 0.000 0.278 179 L C 1.641 178.463 176.870 -0.079 0.000 1.218 179 L CA 1.205 56.012 54.840 -0.055 0.000 0.878 179 L CB 0.487 42.471 42.059 -0.126 0.000 1.127 179 L HN 0.556 nan 8.230 nan 0.000 0.492 180 R N 0.607 121.024 120.500 -0.138 0.000 2.438 180 R HA 0.144 4.483 4.340 -0.002 0.000 0.265 180 R C -0.813 175.395 176.300 -0.153 0.000 0.657 180 R CA -0.329 55.699 56.100 -0.121 0.000 0.893 180 R CB 0.110 30.359 30.300 -0.085 0.000 1.546 180 R HN 0.533 nan 8.270 nan 0.000 0.518 181 D N 1.064 121.348 120.400 -0.194 0.000 3.449 181 D HA 0.168 4.806 4.640 -0.002 0.000 0.262 181 D C -1.318 174.942 176.300 -0.065 0.000 1.343 181 D CA -0.122 53.794 54.000 -0.141 0.000 0.787 181 D CB 1.336 42.010 40.800 -0.211 0.000 1.412 181 D HN 0.064 nan 8.370 nan 0.000 0.652 182 V N 1.309 121.168 119.914 -0.092 0.000 2.472 182 V HA 0.443 4.562 4.120 -0.002 0.000 0.290 182 V C 0.478 176.544 176.094 -0.046 0.000 1.037 182 V CA -0.745 61.508 62.300 -0.078 0.000 0.908 182 V CB 1.738 33.478 31.823 -0.138 0.000 0.985 182 V HN 0.226 nan 8.190 nan 0.000 0.454 183 D N 4.925 125.312 120.400 -0.021 0.000 2.329 183 D HA 0.262 4.900 4.640 -0.002 0.000 0.246 183 D C -1.517 174.791 176.300 0.013 0.000 1.111 183 D CA -1.738 52.256 54.000 -0.011 0.000 0.941 183 D CB 1.165 41.959 40.800 -0.010 0.000 1.169 183 D HN 0.230 nan 8.370 nan 0.000 0.441 184 P HA -0.121 nan 4.420 nan 0.000 0.215 184 P C 1.363 178.718 177.300 0.092 0.000 1.157 184 P CA 1.578 64.708 63.100 0.050 0.000 0.874 184 P CB 0.179 31.884 31.700 0.009 0.000 0.790 185 G N -0.080 108.749 108.800 0.049 0.000 2.421 185 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.216 185 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.216 185 G C 1.443 176.383 174.900 0.067 0.000 1.171 185 G CA 0.743 45.884 45.100 0.069 0.000 0.775 185 G HN 0.291 nan 8.290 nan 0.000 0.543 186 E N -0.570 119.633 120.200 0.004 0.000 2.077 186 E HA -0.159 4.189 4.350 -0.002 0.000 0.193 186 E C 2.177 178.738 176.600 -0.066 0.000 0.989 186 E CA 0.786 57.151 56.400 -0.057 0.000 0.800 186 E CB -0.337 29.312 29.700 -0.084 0.000 0.746 186 E HN 0.574 nan 8.360 nan 0.000 0.452 187 H N -0.369 118.647 119.070 -0.090 0.000 2.387 187 H HA -0.172 4.382 4.556 -0.003 0.000 0.299 187 H C 2.022 177.330 175.328 -0.035 0.000 1.090 187 H CA 1.412 57.396 56.048 -0.107 0.000 1.332 187 H CB 0.060 29.769 29.762 -0.089 0.000 1.386 187 H HN 0.206 nan 8.280 nan 0.000 0.516 188 Y N 1.416 121.629 120.300 -0.146 0.000 2.114 188 Y HA -0.187 4.362 4.550 -0.002 0.000 0.284 188 Y C 2.551 178.351 175.900 -0.166 0.000 1.143 188 Y CA 1.579 59.590 58.100 -0.149 0.000 1.135 188 Y CB -0.743 37.675 38.460 -0.069 0.000 0.980 188 Y HN 0.112 nan 8.280 nan 0.000 0.499 189 I N 0.678 121.087 120.570 -0.267 0.000 2.127 189 I HA -0.340 3.829 4.170 -0.002 0.000 0.241 189 I C 2.555 178.504 176.117 -0.280 0.000 1.075 189 I CA 2.236 63.352 61.300 -0.307 0.000 1.334 189 I CB -0.712 37.194 38.000 -0.156 0.000 1.040 189 I HN 0.407 nan 8.210 nan 0.000 0.405 190 I N -1.369 119.055 120.570 -0.243 0.000 2.493 190 I HA -0.184 3.984 4.170 -0.002 0.000 0.254 190 I C 2.380 178.387 176.117 -0.184 0.000 1.160 190 I CA 1.431 62.623 61.300 -0.180 0.000 1.445 190 I CB -0.363 37.511 38.000 -0.210 0.000 1.086 190 I HN 0.061 nan 8.210 nan 0.000 0.433 191 K N 1.295 121.502 120.400 -0.321 0.000 2.076 191 K HA 0.004 4.323 4.320 -0.002 0.000 0.204 191 K C 2.172 178.630 176.600 -0.236 0.000 1.051 191 K CA 1.798 57.919 56.287 -0.276 0.000 0.949 191 K CB -0.625 31.639 32.500 -0.394 0.000 0.726 191 K HN 0.394 nan 8.250 nan 0.000 0.443 192 T N 2.167 116.502 114.554 -0.365 0.000 2.643 192 T HA -0.111 4.238 4.350 -0.002 0.000 0.264 192 T C 1.764 176.339 174.700 -0.207 0.000 1.045 192 T CA 1.098 62.988 62.100 -0.350 0.000 1.155 192 T CB -0.230 68.265 68.868 -0.623 0.000 0.863 192 T HN -0.022 nan 8.240 nan 0.000 0.420 193 L N 0.841 121.949 121.223 -0.192 0.000 2.549 193 L HA 0.221 4.560 4.340 -0.002 0.000 0.229 193 L C 1.913 178.747 176.870 -0.061 0.000 1.158 193 L CA 1.054 55.830 54.840 -0.108 0.000 0.842 193 L CB -1.214 40.789 42.059 -0.092 0.000 0.952 193 L HN 0.585 nan 8.230 nan 0.000 0.452 194 G N -0.399 108.363 108.800 -0.063 0.000 2.160 194 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.244 194 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.244 194 G C 0.409 175.312 174.900 0.004 0.000 1.022 194 G CA -0.008 45.074 45.100 -0.030 0.000 0.741 194 G HN 0.305 nan 8.290 nan 0.000 0.508 195 I N 0.142 120.730 120.570 0.029 0.000 2.648 195 I HA 0.186 4.354 4.170 -0.002 0.000 0.284 195 I C 0.927 177.074 176.117 0.050 0.000 1.153 195 I CA -0.047 61.306 61.300 0.087 0.000 1.426 195 I CB 0.866 38.960 38.000 0.156 0.000 1.381 195 I HN 0.193 nan 8.210 nan 0.000 0.571 196 K N 7.063 127.428 120.400 -0.058 0.000 2.205 196 K HA 0.343 4.662 4.320 -0.002 0.000 0.279 196 K C -1.246 175.248 176.600 -0.177 0.000 1.027 196 K CA -0.147 55.911 56.287 -0.382 0.000 0.932 196 K CB 0.672 32.649 32.500 -0.871 0.000 1.032 196 K HN 0.460 nan 8.250 nan 0.000 0.466 197 Y N 0.776 120.851 120.300 -0.376 0.000 2.609 197 Y HA 0.589 5.138 4.550 -0.002 0.000 0.336 197 Y C -1.790 173.744 175.900 -0.610 0.000 1.129 197 Y CA -1.686 56.272 58.100 -0.237 0.000 1.040 197 Y CB 0.989 39.413 38.460 -0.059 0.000 1.310 197 Y HN 0.345 nan 8.280 nan 0.000 0.460 198 F N 2.136 122.221 119.950 0.226 0.000 2.646 198 F HA 0.544 5.069 4.527 -0.002 0.000 0.364 198 F C 0.198 176.109 175.800 0.185 0.000 1.137 198 F CA -0.686 57.389 58.000 0.126 0.000 1.085 198 F CB 1.607 40.624 39.000 0.029 0.000 1.331 198 F HN 0.721 nan 8.300 nan 0.000 0.472 199 S N 1.988 117.883 115.700 0.326 0.000 2.655 199 S HA 0.253 4.722 4.470 -0.002 0.000 0.265 199 S C 1.453 176.134 174.600 0.135 0.000 1.240 199 S CA -0.817 57.485 58.200 0.170 0.000 0.986 199 S CB 0.813 64.063 63.200 0.084 0.000 0.985 199 S HN 0.469 nan 8.310 nan 0.000 0.562 200 M N 1.329 120.971 119.600 0.071 0.000 2.195 200 M HA -0.099 4.380 4.480 -0.002 0.000 0.260 200 M C 2.486 178.820 176.300 0.058 0.000 1.066 200 M CA 2.169 57.503 55.300 0.056 0.000 1.089 200 M CB -2.450 30.167 32.600 0.028 0.000 1.377 200 M HN 1.037 nan 8.290 nan 0.000 0.411 201 T N -1.257 113.331 114.554 0.057 0.000 2.867 201 T HA -0.136 4.213 4.350 -0.002 0.000 0.268 201 T C 1.633 176.374 174.700 0.069 0.000 1.057 201 T CA 1.662 63.793 62.100 0.051 0.000 1.136 201 T CB 0.095 68.985 68.868 0.037 0.000 0.874 201 T HN 0.298 nan 8.240 nan 0.000 0.466 202 E N 0.575 120.840 120.200 0.109 0.000 2.112 202 E HA 0.081 4.430 4.350 -0.002 0.000 0.190 202 E C 2.394 179.067 176.600 0.121 0.000 0.979 202 E CA 0.755 57.236 56.400 0.135 0.000 0.814 202 E CB -0.441 29.389 29.700 0.216 0.000 0.762 202 E HN 0.394 nan 8.360 nan 0.000 0.460 203 V N 1.754 121.734 119.914 0.111 0.000 2.332 203 V HA -0.275 3.843 4.120 -0.002 0.000 0.248 203 V C 1.495 177.600 176.094 0.019 0.000 1.055 203 V CA 2.027 64.354 62.300 0.045 0.000 1.038 203 V CB -0.497 31.349 31.823 0.039 0.000 0.651 203 V HN 0.229 nan 8.190 nan 0.000 0.450 204 D N -0.120 120.298 120.400 0.030 0.000 2.117 204 D HA -0.178 4.461 4.640 -0.002 0.000 0.197 204 D C 2.179 178.487 176.300 0.013 0.000 0.987 204 D CA 1.565 55.575 54.000 0.017 0.000 0.829 204 D CB -0.179 40.634 40.800 0.021 0.000 0.961 204 D HN 0.477 nan 8.370 nan 0.000 0.460 205 K N 0.323 120.737 120.400 0.024 0.000 2.062 205 K HA -0.023 4.296 4.320 -0.002 0.000 0.205 205 K C 2.117 178.723 176.600 0.011 0.000 1.051 205 K CA 0.620 56.919 56.287 0.019 0.000 0.941 205 K CB 0.054 32.571 32.500 0.028 0.000 0.719 205 K HN 0.104 nan 8.250 nan 0.000 0.440 206 L N -0.226 121.005 121.223 0.014 0.000 2.253 206 L HA 0.219 4.558 4.340 -0.002 0.000 0.205 206 L C 0.713 177.555 176.870 -0.046 0.000 1.078 206 L CA 0.324 55.160 54.840 -0.007 0.000 0.805 206 L CB 0.006 42.070 42.059 0.009 0.000 0.963 206 L HN 0.480 nan 8.230 nan 0.000 0.459 207 G N 0.141 108.905 108.800 -0.059 0.000 2.785 207 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.686 207 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.686 207 G C 0.054 174.856 174.900 -0.162 0.000 1.155 207 G CA -0.308 44.730 45.100 -0.102 0.000 0.760 207 G HN -0.014 nan 8.290 nan 0.000 0.624 208 I N 2.335 122.778 120.570 -0.211 0.000 2.248 208 I HA -0.043 4.125 4.170 -0.002 0.000 0.248 208 I C 2.650 178.564 176.117 -0.338 0.000 1.107 208 I CA 3.330 64.468 61.300 -0.270 0.000 1.373 208 I CB -0.552 37.277 38.000 -0.284 0.000 1.055 208 I HN 0.953 nan 8.210 nan 0.000 0.418 209 G N -0.318 108.220 108.800 -0.436 0.000 2.433 209 G HA2 -0.351 3.607 3.960 -0.002 0.000 0.216 209 G HA3 -0.351 3.607 3.960 -0.002 0.000 0.216 209 G C 1.732 176.571 174.900 -0.102 0.000 1.186 209 G CA 1.056 45.995 45.100 -0.269 0.000 0.779 209 G HN 0.325 nan 8.290 nan 0.000 0.543 210 K N 0.230 120.557 120.400 -0.122 0.000 2.211 210 K HA 0.089 4.408 4.320 -0.002 0.000 0.203 210 K C 2.418 178.907 176.600 -0.185 0.000 1.050 210 K CA 0.765 56.994 56.287 -0.096 0.000 0.945 210 K CB -0.482 31.980 32.500 -0.064 0.000 0.732 210 K HN 0.186 nan 8.250 nan 0.000 0.451 211 V N 0.607 120.348 119.914 -0.288 0.000 2.270 211 V HA -0.250 3.868 4.120 -0.002 0.000 0.245 211 V C 2.281 177.996 176.094 -0.632 0.000 1.043 211 V CA 1.719 63.658 62.300 -0.602 0.000 1.014 211 V CB -0.384 31.108 31.823 -0.553 0.000 0.645 211 V HN 0.345 nan 8.190 nan 0.000 0.447 212 M N -0.606 118.756 119.600 -0.397 0.000 2.159 212 M HA -0.176 4.303 4.480 -0.002 0.000 0.263 212 M C 2.141 178.146 176.300 -0.492 0.000 1.063 212 M CA 1.575 56.583 55.300 -0.488 0.000 1.110 212 M CB -1.298 31.154 32.600 -0.247 0.000 1.374 212 M HN 0.476 nan 8.290 nan 0.000 0.411 213 E N 0.170 120.255 120.200 -0.191 0.000 2.085 213 E HA -0.253 4.095 4.350 -0.002 0.000 0.194 213 E C 1.891 178.473 176.600 -0.029 0.000 0.994 213 E CA 1.507 57.891 56.400 -0.028 0.000 0.801 213 E CB 0.137 29.846 29.700 0.015 0.000 0.743 213 E HN 0.444 nan 8.360 nan 0.000 0.453 214 E N -0.470 119.665 120.200 -0.109 0.000 2.072 214 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 214 E C 2.065 178.704 176.600 0.066 0.000 0.985 214 E CA 1.864 58.264 56.400 0.000 0.000 0.801 214 E CB -0.196 29.514 29.700 0.017 0.000 0.750 214 E HN 0.352 nan 8.360 nan 0.000 0.452 215 T N -1.384 113.101 114.554 -0.115 0.000 2.821 215 T HA -0.135 4.213 4.350 -0.002 0.000 0.267 215 T C 1.635 176.436 174.700 0.168 0.000 1.046 215 T CA 1.107 63.229 62.100 0.037 0.000 1.139 215 T CB -0.460 68.340 68.868 -0.113 0.000 0.871 215 T HN 0.080 nan 8.240 nan 0.000 0.454 216 F N 2.775 122.783 119.950 0.098 0.000 2.171 216 F HA 0.065 4.590 4.527 -0.002 0.000 0.300 216 F C 3.087 178.939 175.800 0.088 0.000 1.090 216 F CA 0.790 58.838 58.000 0.079 0.000 1.293 216 F CB -1.141 37.884 39.000 0.042 0.000 1.013 216 F HN 0.435 nan 8.300 nan 0.000 0.486 217 S N -1.335 114.533 115.700 0.279 0.000 2.436 217 S HA -0.174 4.294 4.470 -0.002 0.000 0.228 217 S C 1.949 176.672 174.600 0.205 0.000 1.014 217 S CA 0.432 58.750 58.200 0.197 0.000 0.950 217 S CB -1.187 62.105 63.200 0.152 0.000 0.784 217 S HN 0.409 nan 8.310 nan 0.000 0.504 218 Y N 2.587 122.957 120.300 0.116 0.000 2.109 218 Y HA 0.091 4.639 4.550 -0.002 0.000 0.285 218 Y C 1.963 177.917 175.900 0.091 0.000 1.131 218 Y CA 1.364 59.520 58.100 0.094 0.000 1.121 218 Y CB -0.554 37.970 38.460 0.108 0.000 0.987 218 Y HN 0.181 nan 8.280 nan 0.000 0.495 219 L N -0.424 120.907 121.223 0.180 0.000 2.027 219 L HA -0.165 4.173 4.340 -0.002 0.000 0.206 219 L C 1.805 178.690 176.870 0.025 0.000 1.074 219 L CA 1.310 56.185 54.840 0.059 0.000 0.745 219 L CB -0.447 41.737 42.059 0.208 0.000 0.898 219 L HN 0.252 nan 8.230 nan 0.000 0.433 220 L N -1.121 120.154 121.223 0.086 0.000 2.728 220 L HA 0.231 4.570 4.340 -0.002 0.000 0.238 220 L C 2.225 179.111 176.870 0.025 0.000 1.143 220 L CA 0.046 54.908 54.840 0.037 0.000 0.937 220 L CB -0.310 41.763 42.059 0.022 0.000 1.225 220 L HN 0.126 nan 8.230 nan 0.000 0.507 221 G N 0.424 109.244 108.800 0.034 0.000 2.408 221 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.217 221 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.217 221 G C 1.802 176.704 174.900 0.004 0.000 1.150 221 G CA 0.277 45.395 45.100 0.030 0.000 0.776 221 G HN 0.131 nan 8.290 nan 0.000 0.542 222 R N 0.428 120.917 120.500 -0.018 0.000 2.080 222 R HA 0.124 4.463 4.340 -0.002 0.000 0.222 222 R C 0.654 176.943 176.300 -0.019 0.000 1.107 222 R CA 1.064 57.150 56.100 -0.023 0.000 0.980 222 R CB -0.261 30.015 30.300 -0.040 0.000 0.879 222 R HN 0.618 nan 8.270 nan 0.000 0.439 223 K N -0.216 120.171 120.400 -0.021 0.000 2.589 223 K HA 0.263 4.582 4.320 -0.002 0.000 0.265 223 K C -1.173 175.414 176.600 -0.020 0.000 0.935 223 K CA -0.897 55.379 56.287 -0.018 0.000 0.850 223 K CB 1.511 34.001 32.500 -0.017 0.000 1.372 223 K HN -0.384 nan 8.250 nan 0.000 0.420 224 K N 2.788 123.175 120.400 -0.023 0.000 2.382 224 K HA 0.237 4.556 4.320 -0.002 0.000 0.275 224 K C -0.063 176.523 176.600 -0.024 0.000 1.009 224 K CA -0.056 56.213 56.287 -0.031 0.000 0.970 224 K CB 0.494 32.969 32.500 -0.042 0.000 0.934 224 K HN 0.876 nan 8.250 nan 0.000 0.479 225 R N 0.755 121.239 120.500 -0.026 0.000 2.692 225 R HA 0.434 4.773 4.340 -0.002 0.000 0.269 225 R C -2.976 173.306 176.300 -0.029 0.000 1.030 225 R CA -1.828 54.261 56.100 -0.019 0.000 0.882 225 R CB 0.953 31.247 30.300 -0.010 0.000 1.250 225 R HN 0.268 nan 8.270 nan 0.000 0.465 226 P HA 0.105 nan 4.420 nan 0.000 0.267 226 P C -0.480 176.826 177.300 0.010 0.000 1.200 226 P CA 0.036 63.103 63.100 -0.056 0.000 0.772 226 P CB 0.796 32.392 31.700 -0.174 0.000 0.855 227 I N 2.319 122.928 120.570 0.065 0.000 2.377 227 I HA 0.231 4.399 4.170 -0.002 0.000 0.293 227 I C 0.473 176.736 176.117 0.242 0.000 0.987 227 I CA -0.665 60.711 61.300 0.127 0.000 1.185 227 I CB 0.977 39.035 38.000 0.095 0.000 1.341 227 I HN 0.452 nan 8.210 nan 0.000 0.455 228 H N 6.420 125.593 119.070 0.170 0.000 2.551 228 H HA 0.446 5.000 4.556 -0.002 0.000 0.321 228 H C -1.220 174.217 175.328 0.181 0.000 1.028 228 H CA -0.719 55.475 56.048 0.243 0.000 1.215 228 H CB 1.293 31.228 29.762 0.289 0.000 1.414 228 H HN 0.426 nan 8.280 nan 0.000 0.480 229 L N 4.878 126.086 121.223 -0.024 0.000 2.259 229 L HA 0.352 4.691 4.340 -0.002 0.000 0.288 229 L C -0.524 176.334 176.870 -0.020 0.000 1.051 229 L CA 0.085 54.948 54.840 0.039 0.000 0.824 229 L CB 0.913 42.996 42.059 0.041 0.000 1.206 229 L HN 0.552 nan 8.230 nan 0.000 0.429 230 S N 5.294 121.036 115.700 0.071 0.000 2.404 230 S HA 0.432 4.900 4.470 -0.002 0.000 0.309 230 S C -0.796 173.668 174.600 -0.226 0.000 1.076 230 S CA -0.396 57.774 58.200 -0.050 0.000 1.095 230 S CB -0.174 63.005 63.200 -0.035 0.000 0.972 230 S HN 0.434 nan 8.310 nan 0.000 0.484 231 F N 4.633 124.454 119.950 -0.215 0.000 2.388 231 F HA 0.389 4.914 4.527 -0.002 0.000 0.358 231 F C 0.015 175.707 175.800 -0.180 0.000 1.122 231 F CA -1.143 56.745 58.000 -0.186 0.000 1.056 231 F CB 0.966 39.897 39.000 -0.114 0.000 1.155 231 F HN 0.429 nan 8.300 nan 0.000 0.461 232 D N 4.996 125.268 120.400 -0.213 0.000 2.329 232 D HA 0.114 4.753 4.640 -0.002 0.000 0.232 232 D C 1.003 177.382 176.300 0.132 0.000 1.088 232 D CA -0.073 53.904 54.000 -0.038 0.000 0.835 232 D CB 1.911 42.635 40.800 -0.127 0.000 1.078 232 D HN 0.423 nan 8.370 nan 0.000 0.495 233 V N 3.664 123.728 119.914 0.249 0.000 2.636 233 V HA -0.287 3.832 4.120 -0.002 0.000 0.258 233 V C 1.585 177.808 176.094 0.215 0.000 1.092 233 V CA 2.415 64.878 62.300 0.271 0.000 1.110 233 V CB -0.457 31.471 31.823 0.176 0.000 0.685 233 V HN 0.669 nan 8.190 nan 0.000 0.481 234 D N -0.695 119.803 120.400 0.165 0.000 2.349 234 D HA 0.040 4.679 4.640 -0.002 0.000 0.224 234 D C 1.899 178.271 176.300 0.120 0.000 1.029 234 D CA 0.920 55.016 54.000 0.161 0.000 0.879 234 D CB -0.366 40.555 40.800 0.201 0.000 0.906 234 D HN 0.325 nan 8.370 nan 0.000 0.528 235 G N 0.070 108.914 108.800 0.073 0.000 2.509 235 G HA2 0.042 4.001 3.960 -0.002 0.000 0.218 235 G HA3 0.042 4.001 3.960 -0.002 0.000 0.218 235 G C 0.690 175.639 174.900 0.081 0.000 1.124 235 G CA 0.103 45.206 45.100 0.004 0.000 0.776 235 G HN 0.273 nan 8.290 nan 0.000 0.547 236 L N -0.101 121.224 121.223 0.170 0.000 2.375 236 L HA 0.339 4.678 4.340 -0.002 0.000 0.268 236 L C -0.224 176.801 176.870 0.257 0.000 1.058 236 L CA -1.009 53.973 54.840 0.236 0.000 0.803 236 L CB 1.364 43.592 42.059 0.281 0.000 1.212 236 L HN -0.034 nan 8.230 nan 0.000 0.451 237 D N 1.165 121.779 120.400 0.356 0.000 2.443 237 D HA 0.040 4.679 4.640 -0.002 0.000 0.239 237 D C -1.715 174.664 176.300 0.132 0.000 1.136 237 D CA -0.869 53.259 54.000 0.213 0.000 0.879 237 D CB 1.194 42.093 40.800 0.164 0.000 1.195 237 D HN 0.203 nan 8.370 nan 0.000 0.443 238 P HA -0.144 nan 4.420 nan 0.000 0.224 238 P C 1.121 178.391 177.300 -0.050 0.000 1.142 238 P CA 0.355 63.469 63.100 0.024 0.000 0.778 238 P CB 0.239 31.946 31.700 0.013 0.000 0.764 239 V N -2.167 117.624 119.914 -0.205 0.000 2.809 239 V HA -0.153 3.965 4.120 -0.002 0.000 0.256 239 V C 1.515 177.388 176.094 -0.368 0.000 1.080 239 V CA 1.655 63.736 62.300 -0.366 0.000 1.102 239 V CB -0.802 30.675 31.823 -0.576 0.000 0.705 239 V HN -0.009 nan 8.190 nan 0.000 0.475 240 F N 0.194 120.186 119.950 0.070 0.000 2.453 240 F HA 0.154 4.680 4.527 -0.002 0.000 0.284 240 F C 1.533 177.392 175.800 0.098 0.000 1.065 240 F CA 0.916 58.974 58.000 0.097 0.000 1.411 240 F CB -0.477 38.619 39.000 0.160 0.000 1.131 240 F HN 0.159 nan 8.300 nan 0.000 0.582 241 T N -1.310 113.411 114.554 0.278 0.000 3.466 241 T HA 0.286 4.635 4.350 -0.002 0.000 0.297 241 T C -2.052 172.724 174.700 0.127 0.000 1.640 241 T CA -1.707 60.507 62.100 0.190 0.000 1.631 241 T CB 0.867 69.857 68.868 0.203 0.000 0.928 241 T HN -0.095 nan 8.240 nan 0.000 0.688 242 P HA 0.051 nan 4.420 nan 0.000 0.219 242 P C 0.927 178.263 177.300 0.059 0.000 1.150 242 P CA 0.459 63.594 63.100 0.059 0.000 0.814 242 P CB -0.066 31.654 31.700 0.033 0.000 0.787 243 A N 0.878 123.735 122.820 0.062 0.000 3.046 243 A HA 0.319 4.637 4.320 -0.002 0.000 0.259 243 A C 0.414 178.035 177.584 0.061 0.000 1.843 243 A CA 0.213 52.282 52.037 0.054 0.000 1.451 243 A CB -1.480 17.549 19.000 0.049 0.000 1.025 243 A HN 0.311 nan 8.150 nan 0.000 0.625 244 T N -3.614 110.980 114.554 0.066 0.000 2.864 244 T HA 0.600 4.948 4.350 -0.002 0.000 0.289 244 T C 1.151 175.888 174.700 0.062 0.000 1.082 244 T CA -0.019 62.125 62.100 0.073 0.000 1.009 244 T CB 1.556 70.486 68.868 0.103 0.000 1.234 244 T HN 0.285 nan 8.240 nan 0.000 0.526 245 G N -0.166 108.670 108.800 0.059 0.000 2.494 245 G HA2 0.227 4.186 3.960 -0.002 0.000 0.216 245 G HA3 0.227 4.186 3.960 -0.002 0.000 0.216 245 G C 0.441 175.382 174.900 0.068 0.000 1.140 245 G CA 0.142 45.268 45.100 0.043 0.000 0.801 245 G HN 0.750 nan 8.290 nan 0.000 0.536 246 T N 2.772 117.390 114.554 0.107 0.000 3.514 246 T HA 0.346 4.695 4.350 -0.002 0.000 0.259 246 T C -2.770 172.048 174.700 0.196 0.000 1.466 246 T CA -0.979 61.206 62.100 0.142 0.000 1.562 246 T CB 1.856 70.791 68.868 0.111 0.000 0.924 246 T HN 0.086 nan 8.240 nan 0.000 0.678 247 P HA 0.390 nan 4.420 nan 0.000 0.271 247 P C -0.771 176.587 177.300 0.096 0.000 1.218 247 P CA -0.281 62.888 63.100 0.114 0.000 0.780 247 P CB 1.332 33.078 31.700 0.078 0.000 0.901 248 V N 3.361 123.316 119.914 0.068 0.000 2.567 248 V HA 0.133 4.252 4.120 -0.002 0.000 0.298 248 V C 0.670 176.773 176.094 0.015 0.000 1.047 248 V CA -0.969 61.348 62.300 0.028 0.000 0.880 248 V CB 1.769 33.578 31.823 -0.024 0.000 1.009 248 V HN 0.540 nan 8.190 nan 0.000 0.429 249 V N 2.113 122.032 119.914 0.009 0.000 3.139 249 V HA 0.735 4.854 4.120 -0.002 0.000 0.307 249 V C 1.184 177.281 176.094 0.004 0.000 1.095 249 V CA 0.850 63.152 62.300 0.004 0.000 1.160 249 V CB 0.649 32.468 31.823 -0.006 0.000 1.003 249 V HN 2.045 nan 8.190 nan 0.000 0.489 250 G N 1.431 110.238 108.800 0.013 0.000 2.165 250 G HA2 0.027 3.985 3.960 -0.002 0.000 0.226 250 G HA3 0.027 3.985 3.960 -0.002 0.000 0.226 250 G C 0.400 175.323 174.900 0.039 0.000 1.035 250 G CA 0.075 45.188 45.100 0.021 0.000 0.744 250 G HN 1.805 nan 8.290 nan 0.000 0.501 251 G N -1.097 107.744 108.800 0.068 0.000 2.543 251 G HA2 0.677 4.636 3.960 -0.002 0.000 0.290 251 G HA3 0.677 4.636 3.960 -0.002 0.000 0.290 251 G C 0.505 175.487 174.900 0.136 0.000 1.310 251 G CA -0.999 44.159 45.100 0.096 0.000 1.025 251 G HN 0.653 nan 8.290 nan 0.000 0.502 252 L N 0.455 121.756 121.223 0.130 0.000 2.439 252 L HA 0.273 4.611 4.340 -0.002 0.000 0.269 252 L C 1.243 178.218 176.870 0.176 0.000 1.179 252 L CA -0.351 54.558 54.840 0.116 0.000 0.828 252 L CB 1.052 43.160 42.059 0.083 0.000 1.106 252 L HN 0.633 nan 8.230 nan 0.000 0.467 253 S N 0.812 116.577 115.700 0.108 0.000 2.693 253 S HA 0.139 4.608 4.470 -0.002 0.000 0.276 253 S C 0.819 175.216 174.600 -0.338 0.000 1.192 253 S CA -0.567 57.636 58.200 0.005 0.000 0.994 253 S CB 0.649 63.901 63.200 0.087 0.000 1.012 253 S HN 0.576 nan 8.310 nan 0.000 0.550 254 Y N 1.786 121.421 120.300 -1.109 0.000 2.114 254 Y HA -0.231 4.318 4.550 -0.003 0.000 0.282 254 Y C 2.549 178.264 175.900 -0.310 0.000 1.165 254 Y CA 2.148 59.806 58.100 -0.737 0.000 1.148 254 Y CB -0.265 37.675 38.460 -0.867 0.000 0.972 254 Y HN 0.706 nan 8.280 nan 0.000 0.504 255 R N 0.052 120.500 120.500 -0.086 0.000 2.073 255 R HA -0.177 4.162 4.340 -0.002 0.000 0.234 255 R C 2.231 178.509 176.300 -0.036 0.000 1.134 255 R CA 1.915 58.001 56.100 -0.025 0.000 0.952 255 R CB -0.407 29.913 30.300 0.032 0.000 0.850 255 R HN 0.471 nan 8.270 nan 0.000 0.433 256 E N -0.283 119.893 120.200 -0.040 0.000 2.110 256 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 256 E C 2.100 178.719 176.600 0.030 0.000 0.988 256 E CA 1.107 57.505 56.400 -0.003 0.000 0.804 256 E CB -0.192 29.503 29.700 -0.009 0.000 0.745 256 E HN 0.512 nan 8.360 nan 0.000 0.458 257 G N 1.335 110.114 108.800 -0.036 0.000 2.453 257 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.215 257 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.215 257 G C 1.544 176.400 174.900 -0.074 0.000 1.201 257 G CA 0.565 45.664 45.100 -0.001 0.000 0.784 257 G HN 0.107 nan 8.290 nan 0.000 0.545 258 L N -0.921 120.169 121.223 -0.221 0.000 2.191 258 L HA -0.062 4.276 4.340 -0.002 0.000 0.212 258 L C 2.570 179.395 176.870 -0.075 0.000 1.103 258 L CA 0.899 55.612 54.840 -0.212 0.000 0.769 258 L CB -0.384 41.506 42.059 -0.281 0.000 0.908 258 L HN 0.313 nan 8.230 nan 0.000 0.438 259 Y N 0.554 120.794 120.300 -0.099 0.000 2.263 259 Y HA -0.175 4.373 4.550 -0.002 0.000 0.292 259 Y C 2.302 178.186 175.900 -0.027 0.000 1.130 259 Y CA 1.186 59.254 58.100 -0.053 0.000 1.179 259 Y CB 0.019 38.450 38.460 -0.047 0.000 0.998 259 Y HN -0.000 nan 8.280 nan 0.000 0.532 260 I N -0.317 120.331 120.570 0.130 0.000 2.113 260 I HA -0.368 3.801 4.170 -0.002 0.000 0.238 260 I C 2.576 178.713 176.117 0.033 0.000 1.070 260 I CA 2.124 63.481 61.300 0.095 0.000 1.332 260 I CB -0.853 37.232 38.000 0.142 0.000 1.044 260 I HN 0.323 nan 8.210 nan 0.000 0.402 261 T N -1.469 113.086 114.554 0.001 0.000 2.720 261 T HA -0.236 4.112 4.350 -0.002 0.000 0.268 261 T C 1.670 176.326 174.700 -0.073 0.000 1.037 261 T CA 1.598 63.662 62.100 -0.059 0.000 1.144 261 T CB -0.668 68.103 68.868 -0.161 0.000 0.864 261 T HN 0.390 nan 8.240 nan 0.000 0.444 262 E N 0.738 120.862 120.200 -0.127 0.000 2.118 262 E HA -0.143 4.205 4.350 -0.002 0.000 0.195 262 E C 2.557 179.104 176.600 -0.088 0.000 0.992 262 E CA 1.158 57.473 56.400 -0.141 0.000 0.804 262 E CB -0.053 29.517 29.700 -0.217 0.000 0.741 262 E HN 0.518 nan 8.360 nan 0.000 0.458 263 E N 0.386 120.505 120.200 -0.136 0.000 2.152 263 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 263 E C 2.108 178.813 176.600 0.174 0.000 0.983 263 E CA 0.511 56.917 56.400 0.010 0.000 0.818 263 E CB -0.035 29.693 29.700 0.047 0.000 0.758 263 E HN 0.344 nan 8.360 nan 0.000 0.467 264 I N 0.405 121.087 120.570 0.187 0.000 2.202 264 I HA -0.302 3.867 4.170 -0.002 0.000 0.242 264 I C 2.454 178.575 176.117 0.007 0.000 1.091 264 I CA 1.030 62.420 61.300 0.151 0.000 1.368 264 I CB -0.276 37.810 38.000 0.143 0.000 1.058 264 I HN 0.087 nan 8.210 nan 0.000 0.410 265 Y N 2.103 122.341 120.300 -0.103 0.000 2.114 265 Y HA -0.335 4.213 4.550 -0.003 0.000 0.282 265 Y C 2.339 178.191 175.900 -0.081 0.000 1.165 265 Y CA 1.803 59.839 58.100 -0.107 0.000 1.148 265 Y CB -0.263 38.134 38.460 -0.105 0.000 0.972 265 Y HN -0.021 nan 8.280 nan 0.000 0.504 266 K N -0.480 119.919 120.400 -0.001 0.000 2.360 266 K HA -0.147 4.171 4.320 -0.002 0.000 0.201 266 K C 1.930 178.394 176.600 -0.227 0.000 1.046 266 K CA 1.631 57.854 56.287 -0.107 0.000 0.940 266 K CB -0.304 32.201 32.500 0.007 0.000 0.748 266 K HN 0.616 nan 8.250 nan 0.000 0.465 267 T N -3.277 111.105 114.554 -0.286 0.000 3.014 267 T HA 0.064 4.413 4.350 -0.002 0.000 0.263 267 T C 1.586 176.127 174.700 -0.265 0.000 1.078 267 T CA 0.624 62.520 62.100 -0.340 0.000 1.135 267 T CB -0.026 68.537 68.868 -0.509 0.000 0.895 267 T HN 0.302 nan 8.240 nan 0.000 0.480 268 G N 1.250 109.881 108.800 -0.281 0.000 2.153 268 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.252 268 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.252 268 G C 0.522 175.335 174.900 -0.145 0.000 0.994 268 G CA 0.506 45.464 45.100 -0.236 0.000 0.698 268 G HN 0.592 nan 8.290 nan 0.000 0.521 269 L N -0.634 120.501 121.223 -0.146 0.000 2.693 269 L HA 0.420 4.759 4.340 -0.002 0.000 0.235 269 L C 1.261 178.102 176.870 -0.049 0.000 1.127 269 L CA -0.560 54.223 54.840 -0.095 0.000 0.914 269 L CB 0.345 42.335 42.059 -0.114 0.000 1.193 269 L HN 0.264 nan 8.230 nan 0.000 0.502 270 L N -0.201 120.992 121.223 -0.050 0.000 2.562 270 L HA -0.035 4.304 4.340 -0.002 0.000 0.271 270 L C 1.110 177.995 176.870 0.025 0.000 1.167 270 L CA 0.859 55.689 54.840 -0.018 0.000 0.917 270 L CB 0.931 42.941 42.059 -0.081 0.000 1.187 270 L HN -0.017 nan 8.230 nan 0.000 0.482 271 S N 2.599 118.334 115.700 0.059 0.000 2.539 271 S HA 0.479 4.947 4.470 -0.002 0.000 0.226 271 S C 0.443 174.989 174.600 -0.091 0.000 1.054 271 S CA 0.285 58.507 58.200 0.037 0.000 0.910 271 S CB 0.124 63.386 63.200 0.104 0.000 0.818 271 S HN 0.869 nan 8.310 nan 0.000 0.490 272 G N 1.326 110.115 108.800 -0.019 0.000 2.667 272 G HA2 0.618 4.577 3.960 -0.002 0.000 0.298 272 G HA3 0.618 4.577 3.960 -0.002 0.000 0.298 272 G C -2.006 172.700 174.900 -0.322 0.000 1.377 272 G CA -0.363 44.629 45.100 -0.181 0.000 0.964 272 G HN 0.287 nan 8.290 nan 0.000 0.493 273 L N 1.244 122.290 121.223 -0.294 0.000 2.482 273 L HA 0.620 4.958 4.340 -0.002 0.000 0.263 273 L C -1.787 175.004 176.870 -0.131 0.000 0.957 273 L CA -0.676 54.029 54.840 -0.226 0.000 0.836 273 L CB 2.375 44.390 42.059 -0.074 0.000 1.324 273 L HN 0.528 nan 8.230 nan 0.000 0.406 274 D N 5.378 125.728 120.400 -0.084 0.000 2.619 274 D HA 0.487 5.125 4.640 -0.002 0.000 0.241 274 D C -0.514 175.812 176.300 0.043 0.000 1.087 274 D CA -0.320 53.690 54.000 0.016 0.000 0.851 274 D CB 3.115 43.953 40.800 0.064 0.000 1.474 274 D HN 0.312 nan 8.370 nan 0.000 0.478 275 I N 2.789 123.390 120.570 0.052 0.000 2.537 275 I HA 0.206 4.374 4.170 -0.002 0.000 0.276 275 I C -0.136 176.024 176.117 0.072 0.000 1.063 275 I CA -0.360 60.975 61.300 0.059 0.000 1.144 275 I CB 0.667 38.675 38.000 0.014 0.000 1.252 275 I HN 0.183 nan 8.210 nan 0.000 0.480 276 M N 3.979 123.628 119.600 0.082 0.000 2.613 276 M HA 0.447 4.925 4.480 -0.002 0.000 0.301 276 M C 0.991 177.344 176.300 0.089 0.000 1.205 276 M CA -0.205 55.142 55.300 0.078 0.000 0.950 276 M CB 0.929 33.560 32.600 0.051 0.000 1.585 276 M HN 0.323 nan 8.290 nan 0.000 0.490 277 E N -1.494 118.760 120.200 0.090 0.000 3.916 277 E HA -0.126 4.222 4.350 -0.002 0.000 0.331 277 E C -0.588 176.060 176.600 0.080 0.000 0.729 277 E CA 0.387 56.841 56.400 0.090 0.000 1.222 277 E CB -2.156 27.607 29.700 0.104 0.000 1.633 277 E HN 0.531 nan 8.360 nan 0.000 0.437 278 V N 2.693 122.653 119.914 0.075 0.000 2.400 278 V HA 0.025 4.144 4.120 -0.002 0.000 0.263 278 V C 0.835 176.961 176.094 0.054 0.000 1.026 278 V CA 0.181 62.521 62.300 0.066 0.000 1.077 278 V CB 0.257 32.116 31.823 0.060 0.000 1.054 278 V HN 0.139 nan 8.190 nan 0.000 0.477 279 N N 7.725 126.454 118.700 0.048 0.000 2.678 279 N HA 0.298 5.037 4.740 -0.002 0.000 0.231 279 N C -1.731 173.798 175.510 0.031 0.000 1.038 279 N CA -2.183 50.887 53.050 0.033 0.000 0.932 279 N CB 1.953 40.455 38.487 0.024 0.000 1.176 279 N HN 0.197 nan 8.380 nan 0.000 0.511 280 P HA -0.119 nan 4.420 nan 0.000 0.218 280 P C 1.031 178.344 177.300 0.021 0.000 1.146 280 P CA 1.486 64.603 63.100 0.027 0.000 0.813 280 P CB 0.156 31.872 31.700 0.026 0.000 0.778 281 T N -4.326 110.238 114.554 0.017 0.000 3.148 281 T HA 0.072 4.420 4.350 -0.002 0.000 0.253 281 T C 1.279 175.985 174.700 0.012 0.000 1.134 281 T CA 0.426 62.533 62.100 0.012 0.000 1.051 281 T CB -0.852 68.019 68.868 0.006 0.000 0.959 281 T HN 0.069 nan 8.240 nan 0.000 0.525 282 L N 0.940 122.172 121.223 0.016 0.000 2.628 282 L HA 0.403 4.742 4.340 -0.002 0.000 0.229 282 L C 1.368 178.250 176.870 0.020 0.000 1.137 282 L CA -0.535 54.315 54.840 0.017 0.000 0.909 282 L CB -0.159 41.912 42.059 0.020 0.000 1.137 282 L HN 0.353 nan 8.230 nan 0.000 0.470 283 G N -0.150 108.662 108.800 0.020 0.000 2.370 283 G HA2 0.185 4.144 3.960 -0.002 0.000 0.272 283 G HA3 0.185 4.144 3.960 -0.002 0.000 0.272 283 G C 0.739 175.648 174.900 0.014 0.000 1.208 283 G CA -0.423 44.689 45.100 0.020 0.000 0.856 283 G HN -0.051 nan 8.290 nan 0.000 0.500 284 K N 0.727 121.134 120.400 0.011 0.000 2.026 284 K HA -0.059 4.260 4.320 -0.002 0.000 0.208 284 K C 1.597 178.202 176.600 0.007 0.000 1.048 284 K CA 1.497 57.789 56.287 0.007 0.000 0.929 284 K CB -0.673 31.830 32.500 0.004 0.000 0.713 284 K HN 0.674 nan 8.250 nan 0.000 0.439 285 T N -2.348 112.210 114.554 0.007 0.000 2.924 285 T HA 0.357 4.706 4.350 -0.002 0.000 0.291 285 T C -2.358 172.348 174.700 0.010 0.000 1.045 285 T CA -2.183 59.921 62.100 0.007 0.000 1.015 285 T CB 2.420 71.290 68.868 0.004 0.000 1.103 285 T HN -0.289 nan 8.240 nan 0.000 0.496 286 P HA -0.142 nan 4.420 nan 0.000 0.216 286 P C 1.415 178.723 177.300 0.014 0.000 1.150 286 P CA 1.406 64.514 63.100 0.012 0.000 0.843 286 P CB 0.064 31.770 31.700 0.010 0.000 0.787 287 E N 0.644 120.851 120.200 0.012 0.000 2.209 287 E HA -0.238 4.110 4.350 -0.002 0.000 0.196 287 E C 1.657 178.268 176.600 0.019 0.000 0.993 287 E CA 1.504 57.912 56.400 0.013 0.000 0.819 287 E CB -0.821 28.883 29.700 0.007 0.000 0.745 287 E HN 0.307 nan 8.360 nan 0.000 0.477 288 E N 0.103 120.314 120.200 0.019 0.000 2.152 288 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 288 E C 2.181 178.802 176.600 0.036 0.000 0.983 288 E CA 1.205 57.621 56.400 0.026 0.000 0.818 288 E CB 0.122 29.834 29.700 0.020 0.000 0.758 288 E HN 0.235 nan 8.360 nan 0.000 0.467 289 V N 1.311 121.244 119.914 0.031 0.000 2.270 289 V HA -0.222 3.896 4.120 -0.002 0.000 0.245 289 V C 2.362 178.479 176.094 0.038 0.000 1.043 289 V CA 2.098 64.419 62.300 0.035 0.000 1.014 289 V CB -0.822 31.017 31.823 0.027 0.000 0.645 289 V HN 0.285 nan 8.190 nan 0.000 0.447 290 T N -0.227 114.347 114.554 0.032 0.000 2.665 290 T HA -0.284 4.064 4.350 -0.002 0.000 0.268 290 T C 2.042 176.769 174.700 0.044 0.000 1.035 290 T CA 2.003 64.123 62.100 0.033 0.000 1.151 290 T CB -0.304 68.579 68.868 0.025 0.000 0.862 290 T HN 0.354 nan 8.240 nan 0.000 0.438 291 R N 0.416 120.945 120.500 0.049 0.000 2.073 291 R HA -0.131 4.208 4.340 -0.002 0.000 0.234 291 R C 2.554 178.914 176.300 0.100 0.000 1.134 291 R CA 1.907 58.049 56.100 0.070 0.000 0.952 291 R CB -0.578 29.762 30.300 0.067 0.000 0.850 291 R HN 0.375 nan 8.270 nan 0.000 0.433 292 T N 0.396 115.005 114.554 0.091 0.000 2.674 292 T HA -0.116 4.232 4.350 -0.002 0.000 0.265 292 T C 1.916 176.666 174.700 0.082 0.000 1.039 292 T CA 1.494 63.654 62.100 0.101 0.000 1.150 292 T CB -0.317 68.602 68.868 0.085 0.000 0.864 292 T HN 0.028 nan 8.240 nan 0.000 0.427 293 V N 2.554 122.505 119.914 0.062 0.000 2.287 293 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 293 V C 2.434 178.556 176.094 0.047 0.000 1.053 293 V CA 1.821 64.150 62.300 0.047 0.000 1.027 293 V CB -0.796 31.050 31.823 0.039 0.000 0.646 293 V HN 0.417 nan 8.190 nan 0.000 0.447 294 N N -0.030 118.705 118.700 0.059 0.000 2.104 294 N HA -0.165 4.574 4.740 -0.002 0.000 0.190 294 N C 2.009 177.576 175.510 0.095 0.000 1.024 294 N CA 1.948 55.038 53.050 0.067 0.000 0.853 294 N CB -0.713 37.815 38.487 0.067 0.000 1.008 294 N HN 0.587 nan 8.380 nan 0.000 0.424 295 T N -0.744 113.891 114.554 0.134 0.000 2.904 295 T HA 0.103 4.452 4.350 -0.002 0.000 0.267 295 T C 1.828 176.516 174.700 -0.020 0.000 1.059 295 T CA 1.163 63.355 62.100 0.154 0.000 1.137 295 T CB -0.236 68.808 68.868 0.293 0.000 0.879 295 T HN 0.188 nan 8.240 nan 0.000 0.467 296 A N 0.804 123.616 122.820 -0.015 0.000 1.877 296 A HA 0.048 4.366 4.320 -0.002 0.000 0.216 296 A C 2.603 180.130 177.584 -0.096 0.000 1.186 296 A CA 1.841 53.832 52.037 -0.078 0.000 0.620 296 A CB -1.143 17.848 19.000 -0.016 0.000 0.822 296 A HN 0.429 nan 8.150 nan 0.000 0.443 297 V N -0.101 119.791 119.914 -0.038 0.000 2.261 297 V HA -0.269 3.849 4.120 -0.002 0.000 0.246 297 V C 3.096 179.160 176.094 -0.051 0.000 1.047 297 V CA 2.078 64.362 62.300 -0.028 0.000 1.015 297 V CB -1.273 30.552 31.823 0.003 0.000 0.642 297 V HN 0.627 nan 8.190 nan 0.000 0.446 298 A N -0.490 122.305 122.820 -0.042 0.000 1.986 298 A HA -0.218 4.100 4.320 -0.002 0.000 0.220 298 A C 2.190 179.674 177.584 -0.167 0.000 1.171 298 A CA 2.066 54.065 52.037 -0.064 0.000 0.640 298 A CB -0.586 18.416 19.000 0.004 0.000 0.811 298 A HN 0.540 nan 8.150 nan 0.000 0.451 299 L N -1.160 119.915 121.223 -0.247 0.000 2.072 299 L HA -0.125 4.214 4.340 -0.002 0.000 0.205 299 L C 2.796 179.492 176.870 -0.290 0.000 1.079 299 L CA 1.647 56.269 54.840 -0.364 0.000 0.752 299 L CB -0.800 40.898 42.059 -0.600 0.000 0.906 299 L HN 0.326 nan 8.230 nan 0.000 0.436 300 T N 0.411 114.847 114.554 -0.196 0.000 2.674 300 T HA -0.148 4.200 4.350 -0.002 0.000 0.265 300 T C 1.937 176.623 174.700 -0.022 0.000 1.039 300 T CA 1.346 63.390 62.100 -0.093 0.000 1.150 300 T CB -0.316 68.552 68.868 -0.000 0.000 0.864 300 T HN 0.181 nan 8.240 nan 0.000 0.427 301 L N 0.957 122.175 121.223 -0.009 0.000 2.131 301 L HA -0.080 4.259 4.340 -0.002 0.000 0.210 301 L C 2.846 179.675 176.870 -0.067 0.000 1.092 301 L CA 0.977 55.834 54.840 0.028 0.000 0.759 301 L CB -0.703 41.360 42.059 0.006 0.000 0.903 301 L HN 0.257 nan 8.230 nan 0.000 0.435 302 S N -0.705 114.905 115.700 -0.150 0.000 2.368 302 S HA -0.214 4.254 4.470 -0.002 0.000 0.225 302 S C 2.191 176.637 174.600 -0.256 0.000 1.030 302 S CA 1.471 59.547 58.200 -0.207 0.000 0.999 302 S CB -0.360 62.714 63.200 -0.211 0.000 0.844 302 S HN 0.520 nan 8.310 nan 0.000 0.459 303 C N 0.663 119.764 119.300 -0.332 0.000 2.411 303 C HA 0.002 4.460 4.460 -0.002 0.000 0.279 303 C C 1.522 176.157 174.990 -0.592 0.000 1.288 303 C CA 0.493 59.206 59.018 -0.509 0.000 1.764 303 C CB -1.679 25.571 27.740 -0.817 0.000 1.974 303 C HN 0.648 nan 8.230 nan 0.000 0.498 304 F N 0.248 120.179 119.950 -0.031 0.000 2.730 304 F HA 0.408 4.933 4.527 -0.002 0.000 0.295 304 F C 1.587 177.435 175.800 0.079 0.000 1.143 304 F CA 0.531 58.545 58.000 0.024 0.000 1.367 304 F CB -0.536 38.310 39.000 -0.256 0.000 0.970 304 F HN 0.311 nan 8.300 nan 0.000 0.514 305 G N -0.717 107.831 108.800 -0.420 0.000 2.307 305 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.210 305 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.210 305 G C 0.524 175.095 174.900 -0.548 0.000 1.005 305 G CA -0.245 44.284 45.100 -0.952 0.000 0.634 305 G HN 0.188 nan 8.290 nan 0.000 0.496 306 T N 2.989 117.379 114.554 -0.273 0.000 2.831 306 T HA 0.414 4.762 4.350 -0.002 0.000 0.291 306 T C 0.317 174.893 174.700 -0.207 0.000 0.981 306 T CA 0.780 62.774 62.100 -0.177 0.000 1.174 306 T CB 0.598 69.410 68.868 -0.094 0.000 0.929 306 T HN 0.416 nan 8.240 nan 0.000 0.532 307 K N 2.795 123.099 120.400 -0.160 0.000 2.203 307 K HA 0.399 4.717 4.320 -0.002 0.000 0.251 307 K C 1.143 177.702 176.600 -0.068 0.000 0.944 307 K CA -0.958 55.253 56.287 -0.126 0.000 0.829 307 K CB 1.786 34.218 32.500 -0.114 0.000 1.125 307 K HN 0.375 nan 8.250 nan 0.000 0.430 308 R N 1.224 121.695 120.500 -0.048 0.000 2.115 308 R HA -0.131 4.208 4.340 -0.002 0.000 0.226 308 R C 1.529 177.825 176.300 -0.007 0.000 1.100 308 R CA 1.475 57.566 56.100 -0.015 0.000 0.980 308 R CB 0.111 30.414 30.300 0.005 0.000 0.875 308 R HN 0.717 nan 8.270 nan 0.000 0.445 309 E N 0.089 120.283 120.200 -0.010 0.000 2.478 309 E HA 0.040 4.389 4.350 -0.002 0.000 0.198 309 E C 0.465 177.062 176.600 -0.005 0.000 1.046 309 E CA 0.461 56.860 56.400 -0.002 0.000 0.870 309 E CB 0.164 29.866 29.700 0.003 0.000 0.818 309 E HN 0.232 nan 8.360 nan 0.000 0.527 310 G N 0.332 109.124 108.800 -0.015 0.000 2.619 310 G HA2 -0.137 3.821 3.960 -0.002 0.000 0.686 310 G HA3 -0.137 3.821 3.960 -0.002 0.000 0.686 310 G C -1.414 173.479 174.900 -0.011 0.000 1.256 310 G CA -0.395 44.698 45.100 -0.012 0.000 0.826 310 G HN 0.213 nan 8.290 nan 0.000 0.619 311 N N 0.416 119.113 118.700 -0.005 0.000 2.284 311 N HA 0.668 5.407 4.740 -0.002 0.000 0.289 311 N C -0.942 174.598 175.510 0.050 0.000 1.179 311 N CA -0.574 52.466 53.050 -0.017 0.000 0.774 311 N CB 2.239 40.700 38.487 -0.042 0.000 1.548 311 N HN 1.008 nan 8.380 nan 0.000 0.473 312 H N -1.257 117.806 119.070 -0.012 0.000 3.038 312 H HA 0.350 4.904 4.556 -0.002 0.000 0.362 312 H C -1.315 174.081 175.328 0.114 0.000 1.167 312 H CA -0.706 55.356 56.048 0.023 0.000 1.197 312 H CB 1.570 31.272 29.762 -0.100 0.000 1.840 312 H HN 0.233 nan 8.280 nan 0.000 0.540 313 K N 4.262 124.839 120.400 0.295 0.000 2.412 313 K HA 0.154 4.472 4.320 -0.002 0.000 0.284 313 K C -2.094 174.653 176.600 0.245 0.000 1.046 313 K CA -1.009 55.388 56.287 0.184 0.000 0.999 313 K CB 0.559 33.154 32.500 0.158 0.000 0.941 313 K HN 0.441 nan 8.250 nan 0.000 0.474 314 P HA 0.036 nan 4.420 nan 0.000 0.274 314 P C -0.395 176.955 177.300 0.084 0.000 1.256 314 P CA -0.025 63.146 63.100 0.119 0.000 0.795 314 P CB 0.897 32.611 31.700 0.024 0.000 1.038 315 E N -2.974 117.268 120.200 0.070 0.000 4.005 315 E HA -0.129 4.220 4.350 -0.002 0.000 0.349 315 E C -0.265 176.326 176.600 -0.015 0.000 0.635 315 E CA 1.361 57.774 56.400 0.022 0.000 1.238 315 E CB -2.000 27.704 29.700 0.007 0.000 1.698 315 E HN 0.545 nan 8.360 nan 0.000 0.418 316 T N 1.286 115.822 114.554 -0.030 0.000 2.837 316 T HA 0.295 4.643 4.350 -0.002 0.000 0.285 316 T C -0.320 174.220 174.700 -0.267 0.000 0.984 316 T CA -0.463 61.520 62.100 -0.194 0.000 1.049 316 T CB 1.737 70.417 68.868 -0.313 0.000 0.947 316 T HN -0.022 nan 8.240 nan 0.000 0.472 317 D N 2.146 122.371 120.400 -0.292 0.000 2.349 317 D HA 0.257 4.895 4.640 -0.002 0.000 0.232 317 D C -0.924 175.204 176.300 -0.286 0.000 1.071 317 D CA -0.382 53.505 54.000 -0.188 0.000 0.832 317 D CB 0.681 41.434 40.800 -0.079 0.000 1.086 317 D HN 0.387 nan 8.370 nan 0.000 0.504 318 Y N 3.318 123.596 120.300 -0.038 0.000 2.335 318 Y HA 0.540 5.089 4.550 -0.002 0.000 0.323 318 Y C 0.919 176.797 175.900 -0.037 0.000 1.224 318 Y CA -0.523 57.553 58.100 -0.040 0.000 1.241 318 Y CB 0.945 39.365 38.460 -0.066 0.000 1.235 318 Y HN 0.327 nan 8.280 nan 0.000 0.492 319 L N 0.000 121.290 121.223 0.111 0.000 2.949 319 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 319 L CA 0.000 54.873 54.840 0.055 0.000 0.813 319 L CB 0.000 42.086 42.059 0.045 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502