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 3qau_1_A DATA FIRST_RESID 3 DATA SEQUENCE ISWNGFSKKS YQERLELLKA QALLSPERQA SLEKDEQMSV TVADQLSENV DATA SEQUENCE VGTFSLPYSL VPEVLVNGQE YTVPYVTEEP SVVAAASYAS KIIKRAGGFT DATA SEQUENCE TQVHQRQMIG QVALYQVANP KLAQEKIASK KAELLELANQ AYPSIVKRGG DATA SEQUENCE GARDLHVEQI KGEPDFLVVY IHVDTQEAMG ANMLNTMLEA LKPVLEELSQ DATA SEQUENCE GQSLMGILSN YATDSLVTAS CRIAFRYLSR QKDQGREIAE KIALASQFAQ DATA SEQUENCE ADPYRAATHN KGIFNGIDAI LIATGNDWRA IEAGAHAFAS RDGRYQGLSC DATA SEQUENCE WTLDLEREEL VGEMTLPMPV ATKGSSIGLN PRVALSHDLL GNPSARELAQ DATA SEQUENCE IIVSIGLAQN FAALKALVST GIQQGHMKLQ AKSLALLAGA SESEVAPLVE DATA SEQUENCE RLISDKTFNL ETAQRYLENL R 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.964 176.117 -0.255 0.000 1.063 3 I CA 0.000 61.188 61.300 -0.187 0.000 1.566 3 I CB 0.000 37.864 38.000 -0.226 0.000 1.214 4 S N 4.298 119.886 115.700 -0.187 0.000 2.592 4 S HA 0.329 4.988 4.470 0.315 0.000 0.271 4 S C -0.147 174.327 174.600 -0.210 0.000 1.326 4 S CA 0.010 58.136 58.200 -0.123 0.000 1.024 4 S CB 0.613 63.796 63.200 -0.028 0.000 0.921 4 S HN 0.634 nan 8.310 nan 0.000 0.527 5 W N 2.132 123.401 121.300 -0.052 0.000 3.278 5 W HA 0.279 5.129 4.660 0.316 0.000 0.308 5 W C 0.732 177.275 176.519 0.039 0.000 1.253 5 W CA -0.627 56.678 57.345 -0.067 0.000 1.759 5 W CB -0.371 28.994 29.460 -0.158 0.000 1.093 5 W HN 0.679 nan 8.180 nan 0.000 0.648 6 N N 1.024 119.848 118.700 0.207 0.000 2.294 6 N HA 0.120 5.049 4.740 0.315 0.000 0.263 6 N C 1.202 176.818 175.510 0.175 0.000 1.281 6 N CA 2.161 55.309 53.050 0.164 0.000 0.846 6 N CB 0.461 39.006 38.487 0.097 0.000 1.061 6 N HN 0.289 nan 8.380 nan 0.000 0.478 7 G N 2.766 111.674 108.800 0.181 0.000 2.157 7 G HA2 -0.332 3.817 3.960 0.315 0.000 0.248 7 G HA3 -0.332 3.817 3.960 0.315 0.000 0.248 7 G C 0.540 175.565 174.900 0.209 0.000 0.979 7 G CA 0.298 45.492 45.100 0.156 0.000 0.650 7 G HN 0.612 nan 8.290 nan 0.000 0.529 8 F N 2.212 122.239 119.950 0.128 0.000 2.171 8 F HA -0.004 4.710 4.527 0.312 0.000 0.300 8 F C 2.512 178.378 175.800 0.110 0.000 1.090 8 F CA 2.435 60.530 58.000 0.157 0.000 1.293 8 F CB -0.273 38.889 39.000 0.269 0.000 1.013 8 F HN 0.197 nan 8.300 nan 0.000 0.486 9 S N -0.077 115.668 115.700 0.074 0.000 2.368 9 S HA -0.148 4.511 4.470 0.315 0.000 0.224 9 S C 1.832 176.401 174.600 -0.053 0.000 1.029 9 S CA 1.275 59.453 58.200 -0.036 0.000 0.988 9 S CB -0.234 62.991 63.200 0.042 0.000 0.838 9 S HN 0.372 nan 8.310 nan 0.000 0.462 10 K N 0.919 121.317 120.400 -0.003 0.000 2.365 10 K HA 0.111 4.620 4.320 0.315 0.000 0.197 10 K C 0.391 176.983 176.600 -0.014 0.000 1.042 10 K CA 0.376 56.661 56.287 -0.002 0.000 0.987 10 K CB 0.127 32.640 32.500 0.021 0.000 0.779 10 K HN 0.223 nan 8.250 nan 0.000 0.484 11 K N 1.808 122.191 120.400 -0.029 0.000 2.319 11 K HA 0.013 4.522 4.320 0.315 0.000 0.265 11 K C 0.425 176.994 176.600 -0.052 0.000 1.000 11 K CA -0.172 56.096 56.287 -0.032 0.000 0.943 11 K CB 0.806 33.290 32.500 -0.027 0.000 0.950 11 K HN 0.057 nan 8.250 nan 0.000 0.485 12 S N 1.376 117.065 115.700 -0.018 0.000 2.600 12 S HA -0.063 4.596 4.470 0.315 0.000 0.265 12 S C 1.192 175.805 174.600 0.021 0.000 1.325 12 S CA -0.433 57.775 58.200 0.013 0.000 1.002 12 S CB 0.311 63.529 63.200 0.030 0.000 0.921 12 S HN 0.694 nan 8.310 nan 0.000 0.554 13 Y N 2.249 122.519 120.300 -0.049 0.000 2.062 13 Y HA -0.339 4.402 4.550 0.319 0.000 0.276 13 Y C 2.678 178.575 175.900 -0.004 0.000 1.189 13 Y CA 2.684 60.764 58.100 -0.033 0.000 1.130 13 Y CB -1.031 37.421 38.460 -0.013 0.000 0.959 13 Y HN 0.945 nan 8.280 nan 0.000 0.499 14 Q N -0.390 119.262 119.800 -0.246 0.000 2.119 14 Q HA -0.181 4.348 4.340 0.315 0.000 0.201 14 Q C 1.929 177.826 176.000 -0.171 0.000 0.972 14 Q CA 1.963 57.579 55.803 -0.312 0.000 0.847 14 Q CB -0.579 28.080 28.738 -0.131 0.000 0.903 14 Q HN 0.650 nan 8.270 nan 0.000 0.433 15 E N 0.680 120.829 120.200 -0.084 0.000 2.106 15 E HA -0.112 4.427 4.350 0.315 0.000 0.192 15 E C 2.196 178.801 176.600 0.009 0.000 0.984 15 E CA 0.805 57.186 56.400 -0.031 0.000 0.806 15 E CB 0.037 29.731 29.700 -0.009 0.000 0.750 15 E HN 0.370 nan 8.360 nan 0.000 0.458 16 R N 0.430 120.918 120.500 -0.019 0.000 2.081 16 R HA -0.106 4.423 4.340 0.315 0.000 0.235 16 R C 2.452 178.880 176.300 0.214 0.000 1.131 16 R CA 0.940 57.101 56.100 0.102 0.000 0.960 16 R CB -0.320 29.871 30.300 -0.181 0.000 0.856 16 R HN 0.185 nan 8.270 nan 0.000 0.436 17 L N 0.620 121.849 121.223 0.011 0.000 2.083 17 L HA -0.170 4.359 4.340 0.315 0.000 0.209 17 L C 2.221 179.099 176.870 0.014 0.000 1.083 17 L CA 1.399 56.238 54.840 -0.002 0.000 0.752 17 L CB -0.338 41.621 42.059 -0.167 0.000 0.899 17 L HN 0.235 nan 8.230 nan 0.000 0.433 18 E N -0.179 120.014 120.200 -0.011 0.000 2.106 18 E HA -0.248 4.291 4.350 0.315 0.000 0.192 18 E C 2.073 178.667 176.600 -0.010 0.000 0.984 18 E CA 0.975 57.366 56.400 -0.014 0.000 0.806 18 E CB -0.096 29.590 29.700 -0.024 0.000 0.750 18 E HN 0.234 nan 8.360 nan 0.000 0.458 19 L N 1.068 122.308 121.223 0.027 0.000 2.027 19 L HA -0.131 4.398 4.340 0.315 0.000 0.206 19 L C 2.185 178.974 176.870 -0.136 0.000 1.074 19 L CA 1.284 56.097 54.840 -0.044 0.000 0.745 19 L CB -0.585 41.509 42.059 0.059 0.000 0.898 19 L HN 0.144 nan 8.230 nan 0.000 0.433 20 L N 0.010 121.246 121.223 0.022 0.000 2.042 20 L HA -0.253 4.277 4.340 0.315 0.000 0.210 20 L C 2.549 179.415 176.870 -0.006 0.000 1.076 20 L CA 2.213 57.078 54.840 0.043 0.000 0.749 20 L CB -0.893 41.294 42.059 0.214 0.000 0.893 20 L HN 0.391 nan 8.230 nan 0.000 0.432 21 K N -0.808 119.592 120.400 -0.001 0.000 2.097 21 K HA -0.140 4.370 4.320 0.315 0.000 0.206 21 K C 1.994 178.566 176.600 -0.047 0.000 1.049 21 K CA 1.275 57.556 56.287 -0.012 0.000 0.933 21 K CB -0.256 32.238 32.500 -0.009 0.000 0.717 21 K HN 0.486 nan 8.250 nan 0.000 0.442 22 A N 0.778 123.547 122.820 -0.084 0.000 1.969 22 A HA -0.149 4.360 4.320 0.315 0.000 0.218 22 A C 1.897 179.395 177.584 -0.144 0.000 1.169 22 A CA 1.122 53.093 52.037 -0.111 0.000 0.635 22 A CB -0.335 18.586 19.000 -0.133 0.000 0.810 22 A HN 0.350 nan 8.150 nan 0.000 0.445 23 Q N -1.277 118.405 119.800 -0.197 0.000 2.364 23 Q HA 0.063 4.592 4.340 0.315 0.000 0.207 23 Q C 1.087 177.042 176.000 -0.076 0.000 0.970 23 Q CA 0.897 56.582 55.803 -0.196 0.000 0.888 23 Q CB -0.584 27.993 28.738 -0.269 0.000 0.951 23 Q HN 1.035 nan 8.270 nan 0.000 0.469 24 A N 0.450 123.243 122.820 -0.046 0.000 2.745 24 A HA -0.204 4.305 4.320 0.315 0.000 0.296 24 A C 0.889 178.481 177.584 0.014 0.000 1.500 24 A CA 0.773 52.802 52.037 -0.013 0.000 0.766 24 A CB -2.052 16.935 19.000 -0.022 0.000 1.030 24 A HN 0.407 nan 8.150 nan 0.000 0.489 25 L N -1.818 119.429 121.223 0.040 0.000 2.354 25 L HA 0.257 4.786 4.340 0.315 0.000 0.212 25 L C 1.004 177.917 176.870 0.072 0.000 1.091 25 L CA 0.492 55.373 54.840 0.068 0.000 0.828 25 L CB -0.031 42.096 42.059 0.113 0.000 0.973 25 L HN 0.557 nan 8.230 nan 0.000 0.461 26 L N -0.395 120.869 121.223 0.067 0.000 2.334 26 L HA 0.352 4.882 4.340 0.315 0.000 0.273 26 L C 0.602 177.500 176.870 0.048 0.000 1.013 26 L CA -0.662 54.218 54.840 0.067 0.000 0.816 26 L CB 1.880 43.987 42.059 0.079 0.000 1.278 26 L HN 0.058 nan 8.230 nan 0.000 0.431 27 S N 1.527 117.255 115.700 0.046 0.000 2.580 27 S HA 0.133 4.793 4.470 0.315 0.000 0.266 27 S C -1.863 172.755 174.600 0.031 0.000 1.354 27 S CA -0.805 57.415 58.200 0.035 0.000 1.008 27 S CB 0.559 63.780 63.200 0.035 0.000 0.898 27 S HN 0.443 nan 8.310 nan 0.000 0.555 28 P HA -0.123 nan 4.420 nan 0.000 0.216 28 P C 1.302 178.616 177.300 0.022 0.000 1.153 28 P CA 1.547 64.659 63.100 0.020 0.000 0.858 28 P CB -0.013 31.696 31.700 0.015 0.000 0.789 29 E N -0.889 119.325 120.200 0.023 0.000 2.031 29 E HA -0.187 4.352 4.350 0.315 0.000 0.193 29 E C 2.220 178.837 176.600 0.029 0.000 0.994 29 E CA 0.931 57.345 56.400 0.024 0.000 0.800 29 E CB -0.227 29.486 29.700 0.023 0.000 0.752 29 E HN 0.084 nan 8.360 nan 0.000 0.447 30 R N 0.561 121.083 120.500 0.036 0.000 2.096 30 R HA -0.140 4.389 4.340 0.315 0.000 0.235 30 R C 2.293 178.621 176.300 0.047 0.000 1.127 30 R CA 1.157 57.283 56.100 0.044 0.000 0.968 30 R CB -0.542 29.793 30.300 0.058 0.000 0.861 30 R HN 0.185 nan 8.270 nan 0.000 0.440 31 Q N 0.730 120.557 119.800 0.045 0.000 2.084 31 Q HA -0.028 4.501 4.340 0.315 0.000 0.202 31 Q C 1.898 177.919 176.000 0.036 0.000 0.978 31 Q CA 2.075 57.905 55.803 0.045 0.000 0.844 31 Q CB -0.314 28.446 28.738 0.037 0.000 0.898 31 Q HN 0.303 nan 8.270 nan 0.000 0.426 32 A N -0.510 122.327 122.820 0.028 0.000 1.930 32 A HA -0.154 4.355 4.320 0.315 0.000 0.217 32 A C 2.279 179.878 177.584 0.026 0.000 1.175 32 A CA 1.777 53.828 52.037 0.024 0.000 0.627 32 A CB -1.138 17.874 19.000 0.020 0.000 0.815 32 A HN 0.471 nan 8.150 nan 0.000 0.443 33 S N -0.677 115.038 115.700 0.025 0.000 2.370 33 S HA -0.176 4.483 4.470 0.315 0.000 0.226 33 S C 1.934 176.546 174.600 0.020 0.000 1.033 33 S CA 1.719 59.931 58.200 0.019 0.000 1.011 33 S CB -0.432 62.777 63.200 0.015 0.000 0.852 33 S HN 0.470 nan 8.310 nan 0.000 0.457 34 L N 1.634 122.875 121.223 0.030 0.000 2.093 34 L HA 0.110 4.640 4.340 0.315 0.000 0.208 34 L C 2.253 179.168 176.870 0.075 0.000 1.085 34 L CA 1.941 56.808 54.840 0.045 0.000 0.755 34 L CB -0.796 41.308 42.059 0.075 0.000 0.904 34 L HN 0.349 nan 8.230 nan 0.000 0.435 35 E N -0.182 120.052 120.200 0.056 0.000 2.204 35 E HA -0.207 4.332 4.350 0.315 0.000 0.194 35 E C 1.378 178.023 176.600 0.076 0.000 0.989 35 E CA 1.174 57.605 56.400 0.051 0.000 0.824 35 E CB -0.035 29.676 29.700 0.019 0.000 0.756 35 E HN 0.571 nan 8.360 nan 0.000 0.477 36 K N 0.686 121.121 120.400 0.059 0.000 2.410 36 K HA 0.017 4.526 4.320 0.315 0.000 0.200 36 K C -0.177 176.457 176.600 0.056 0.000 1.023 36 K CA 0.254 56.575 56.287 0.057 0.000 1.149 36 K CB 0.307 32.829 32.500 0.036 0.000 0.859 36 K HN -0.205 nan 8.250 nan 0.000 0.514 37 D N 2.938 123.381 120.400 0.072 0.000 2.704 37 D HA -0.207 4.622 4.640 0.315 0.000 0.232 37 D C -0.659 175.646 176.300 0.009 0.000 1.183 37 D CA 0.785 54.814 54.000 0.049 0.000 0.647 37 D CB -0.873 39.965 40.800 0.063 0.000 1.013 37 D HN 0.667 nan 8.370 nan 0.000 0.415 38 E N 0.610 120.810 120.200 0.001 0.000 2.417 38 E HA 0.000 4.540 4.350 0.315 0.000 0.261 38 E C -0.081 176.507 176.600 -0.021 0.000 1.000 38 E CA -0.006 56.391 56.400 -0.005 0.000 0.919 38 E CB 0.471 30.170 29.700 -0.002 0.000 0.955 38 E HN 0.223 nan 8.360 nan 0.000 0.455 39 Q N 3.325 123.119 119.800 -0.010 0.000 2.297 39 Q HA 0.226 4.755 4.340 0.315 0.000 0.269 39 Q C -0.043 175.960 176.000 0.005 0.000 1.051 39 Q CA -0.854 54.945 55.803 -0.007 0.000 0.869 39 Q CB 1.486 30.223 28.738 -0.002 0.000 1.346 39 Q HN 0.698 nan 8.270 nan 0.000 0.457 40 M N 2.016 121.625 119.600 0.016 0.000 2.284 40 M HA 0.007 4.677 4.480 0.315 0.000 0.351 40 M C 0.111 176.427 176.300 0.027 0.000 1.443 40 M CA 0.222 55.538 55.300 0.027 0.000 1.031 40 M CB 0.342 32.968 32.600 0.043 0.000 1.893 40 M HN 0.729 nan 8.290 nan 0.000 0.456 41 S N 3.741 119.455 115.700 0.024 0.000 2.614 41 S HA 0.194 4.853 4.470 0.315 0.000 0.265 41 S C 1.020 175.636 174.600 0.027 0.000 1.303 41 S CA -0.982 57.232 58.200 0.022 0.000 1.000 41 S CB 1.217 64.428 63.200 0.018 0.000 0.935 41 S HN 0.649 nan 8.310 nan 0.000 0.551 42 V N 1.832 121.761 119.914 0.025 0.000 2.332 42 V HA -0.191 4.118 4.120 0.315 0.000 0.248 42 V C 2.777 178.886 176.094 0.024 0.000 1.055 42 V CA 2.534 64.850 62.300 0.027 0.000 1.038 42 V CB -1.785 30.052 31.823 0.024 0.000 0.651 42 V HN 1.039 nan 8.190 nan 0.000 0.450 43 T N 0.020 114.586 114.554 0.020 0.000 2.684 43 T HA -0.180 4.360 4.350 0.315 0.000 0.267 43 T C 1.931 176.643 174.700 0.019 0.000 1.036 43 T CA 1.764 63.875 62.100 0.018 0.000 1.148 43 T CB -0.286 68.591 68.868 0.015 0.000 0.863 43 T HN 0.307 nan 8.240 nan 0.000 0.436 44 V N 1.632 121.559 119.914 0.022 0.000 2.307 44 V HA -0.126 4.183 4.120 0.315 0.000 0.245 44 V C 2.915 179.025 176.094 0.028 0.000 1.045 44 V CA 1.541 63.855 62.300 0.024 0.000 1.024 44 V CB -1.272 30.566 31.823 0.025 0.000 0.651 44 V HN 0.529 nan 8.190 nan 0.000 0.449 45 A N 0.232 123.072 122.820 0.033 0.000 1.917 45 A HA -0.355 4.154 4.320 0.315 0.000 0.219 45 A C 2.039 179.641 177.584 0.031 0.000 1.182 45 A CA 2.474 54.534 52.037 0.038 0.000 0.633 45 A CB -0.807 18.221 19.000 0.047 0.000 0.819 45 A HN 0.607 nan 8.150 nan 0.000 0.448 46 D N -1.009 119.407 120.400 0.026 0.000 2.178 46 D HA -0.139 4.690 4.640 0.315 0.000 0.201 46 D C 2.125 178.435 176.300 0.016 0.000 0.980 46 D CA 1.481 55.493 54.000 0.020 0.000 0.842 46 D CB -0.130 40.681 40.800 0.018 0.000 0.948 46 D HN 0.643 nan 8.370 nan 0.000 0.472 47 Q N -0.591 119.219 119.800 0.017 0.000 2.137 47 Q HA 0.016 4.545 4.340 0.315 0.000 0.198 47 Q C 2.311 178.320 176.000 0.014 0.000 0.960 47 Q CA 0.529 56.341 55.803 0.014 0.000 0.847 47 Q CB 0.159 28.905 28.738 0.014 0.000 0.915 47 Q HN 0.361 nan 8.270 nan 0.000 0.448 48 L N -0.343 120.891 121.223 0.018 0.000 2.072 48 L HA -0.033 4.496 4.340 0.315 0.000 0.205 48 L C 1.481 178.358 176.870 0.012 0.000 1.079 48 L CA 0.479 55.330 54.840 0.018 0.000 0.752 48 L CB 0.068 42.143 42.059 0.027 0.000 0.906 48 L HN 0.054 nan 8.230 nan 0.000 0.436 49 S N -1.813 113.895 115.700 0.014 0.000 2.823 49 S HA 0.457 5.117 4.470 0.315 0.000 0.316 49 S C -0.959 173.645 174.600 0.007 0.000 1.116 49 S CA -0.705 57.500 58.200 0.008 0.000 0.911 49 S CB 1.501 64.709 63.200 0.013 0.000 1.276 49 S HN 0.060 nan 8.310 nan 0.000 0.565 50 E N 1.079 121.281 120.200 0.003 0.000 2.281 50 E HA 0.526 5.065 4.350 0.315 0.000 0.262 50 E C -0.716 175.887 176.600 0.005 0.000 0.933 50 E CA -0.697 55.705 56.400 0.003 0.000 0.809 50 E CB 0.506 30.205 29.700 -0.002 0.000 1.242 50 E HN 0.536 nan 8.360 nan 0.000 0.418 51 N N -0.746 117.958 118.700 0.006 0.000 2.721 51 N HA -0.150 4.779 4.740 0.315 0.000 0.249 51 N C -1.037 174.481 175.510 0.014 0.000 1.072 51 N CA 0.462 53.517 53.050 0.008 0.000 0.710 51 N CB -1.588 36.902 38.487 0.005 0.000 0.993 51 N HN 0.196 nan 8.380 nan 0.000 0.547 52 V N 0.784 120.708 119.914 0.017 0.000 2.555 52 V HA 0.172 4.481 4.120 0.315 0.000 0.286 52 V C 1.564 177.674 176.094 0.025 0.000 1.044 52 V CA 0.196 62.511 62.300 0.024 0.000 1.026 52 V CB 1.536 33.374 31.823 0.026 0.000 0.981 52 V HN 0.267 nan 8.190 nan 0.000 0.480 53 V N 1.680 121.613 119.914 0.032 0.000 3.398 53 V HA 0.847 5.156 4.120 0.315 0.000 0.298 53 V C 0.517 176.634 176.094 0.038 0.000 1.496 53 V CA 0.663 62.982 62.300 0.031 0.000 1.044 53 V CB -0.071 31.769 31.823 0.029 0.000 0.880 53 V HN 1.110 nan 8.190 nan 0.000 0.443 54 G N 0.554 109.382 108.800 0.047 0.000 2.367 54 G HA2 0.481 4.630 3.960 0.315 0.000 0.272 54 G HA3 0.481 4.630 3.960 0.315 0.000 0.272 54 G C -0.601 174.342 174.900 0.072 0.000 1.271 54 G CA 0.362 45.494 45.100 0.053 0.000 0.893 54 G HN 0.938 nan 8.290 nan 0.000 0.485 55 T N -2.441 112.163 114.554 0.083 0.000 2.887 55 T HA 0.774 5.314 4.350 0.315 0.000 0.292 55 T C -1.511 173.291 174.700 0.170 0.000 1.087 55 T CA -0.688 61.481 62.100 0.115 0.000 1.009 55 T CB 2.495 71.410 68.868 0.079 0.000 1.203 55 T HN 1.463 nan 8.240 nan 0.000 0.518 56 F N 0.726 120.694 119.950 0.029 0.000 2.547 56 F HA 0.693 5.246 4.527 0.044 0.000 0.316 56 F C -0.743 175.074 175.800 0.028 0.000 1.121 56 F CA -0.379 57.638 58.000 0.028 0.000 0.911 56 F CB 2.193 41.214 39.000 0.035 0.000 1.179 56 F HN 0.747 nan 8.300 nan 0.000 0.443 57 S N 5.801 121.274 115.700 -0.378 0.000 2.537 57 S HA 0.831 5.490 4.470 0.315 0.000 0.301 57 S C -0.956 173.523 174.600 -0.203 0.000 1.092 57 S CA -0.634 57.461 58.200 -0.176 0.000 1.048 57 S CB 1.673 64.783 63.200 -0.149 0.000 1.053 57 S HN 0.596 nan 8.310 nan 0.000 0.501 58 L N 1.888 123.113 121.223 0.003 0.000 2.327 58 L HA 0.576 5.106 4.340 0.315 0.000 0.258 58 L C -2.361 174.544 176.870 0.058 0.000 1.024 58 L CA -2.344 52.525 54.840 0.047 0.000 0.825 58 L CB 1.606 43.742 42.059 0.130 0.000 1.386 58 L HN 0.419 nan 8.230 nan 0.000 0.417 59 P HA 0.107 nan 4.420 nan 0.000 0.270 59 P C -1.763 175.641 177.300 0.174 0.000 1.223 59 P CA 0.042 63.193 63.100 0.085 0.000 0.785 59 P CB 0.279 32.010 31.700 0.053 0.000 0.923 60 Y N 0.656 120.989 120.300 0.056 0.000 2.329 60 Y HA 0.489 5.214 4.550 0.292 0.000 0.328 60 Y C -0.763 175.205 175.900 0.113 0.000 0.992 60 Y CA -0.106 58.046 58.100 0.088 0.000 1.151 60 Y CB 1.406 39.918 38.460 0.087 0.000 1.150 60 Y HN 0.337 nan 8.280 nan 0.000 0.450 61 S N 5.164 120.735 115.700 -0.216 0.000 2.709 61 S HA 0.710 5.369 4.470 0.315 0.000 0.302 61 S C -1.365 173.121 174.600 -0.191 0.000 1.127 61 S CA -0.945 57.201 58.200 -0.089 0.000 0.905 61 S CB 1.679 64.878 63.200 -0.001 0.000 1.151 61 S HN 0.592 nan 8.310 nan 0.000 0.510 62 L N 1.359 122.564 121.223 -0.029 0.000 2.346 62 L HA 0.651 5.180 4.340 0.315 0.000 0.276 62 L C -1.234 175.514 176.870 -0.203 0.000 1.006 62 L CA -0.929 53.852 54.840 -0.098 0.000 0.817 62 L CB 1.756 43.822 42.059 0.011 0.000 1.272 62 L HN 0.310 nan 8.230 nan 0.000 0.421 63 V N 3.738 123.433 119.914 -0.365 0.000 2.293 63 V HA 0.315 4.624 4.120 0.315 0.000 0.275 63 V C -2.189 173.629 176.094 -0.461 0.000 1.021 63 V CA -1.540 60.502 62.300 -0.430 0.000 0.815 63 V CB 1.195 32.657 31.823 -0.602 0.000 1.025 63 V HN 0.567 nan 8.190 nan 0.000 0.448 64 P HA 0.312 nan 4.420 nan 0.000 0.276 64 P C 0.000 176.972 177.300 -0.548 0.000 1.252 64 P CA -0.279 62.243 63.100 -0.965 0.000 0.802 64 P CB 0.381 30.953 31.700 -1.880 0.000 1.035 65 E N -2.185 117.758 120.200 -0.428 0.000 2.442 65 E HA -0.109 4.430 4.350 0.315 0.000 0.256 65 E C -0.865 175.681 176.600 -0.090 0.000 1.095 65 E CA -0.067 56.217 56.400 -0.194 0.000 0.747 65 E CB -2.076 27.518 29.700 -0.175 0.000 1.310 65 E HN 0.121 nan 8.360 nan 0.000 0.396 66 V N 1.780 121.674 119.914 -0.034 0.000 2.372 66 V HA 0.180 4.490 4.120 0.315 0.000 0.261 66 V C 0.186 176.384 176.094 0.173 0.000 1.055 66 V CA -0.293 62.061 62.300 0.090 0.000 0.930 66 V CB 0.762 32.630 31.823 0.075 0.000 1.031 66 V HN 0.207 nan 8.190 nan 0.000 0.479 67 L N 7.548 128.873 121.223 0.170 0.000 2.255 67 L HA 0.573 5.102 4.340 0.315 0.000 0.289 67 L C -0.333 176.688 176.870 0.251 0.000 1.046 67 L CA 0.334 55.256 54.840 0.136 0.000 0.816 67 L CB 1.363 43.431 42.059 0.014 0.000 1.197 67 L HN 0.421 nan 8.230 nan 0.000 0.427 68 V N 5.434 125.501 119.914 0.255 0.000 2.443 68 V HA 0.394 4.703 4.120 0.315 0.000 0.293 68 V C -0.095 176.102 176.094 0.171 0.000 1.021 68 V CA -0.909 61.541 62.300 0.251 0.000 0.848 68 V CB 1.326 33.289 31.823 0.235 0.000 0.998 68 V HN 0.806 nan 8.190 nan 0.000 0.424 69 N N 4.024 122.794 118.700 0.116 0.000 2.716 69 N HA -0.221 4.709 4.740 0.315 0.000 0.250 69 N C 1.255 176.790 175.510 0.041 0.000 1.033 69 N CA 1.646 54.734 53.050 0.064 0.000 0.727 69 N CB -1.036 37.484 38.487 0.056 0.000 0.950 69 N HN 1.561 nan 8.380 nan 0.000 0.541 70 G N -1.541 107.276 108.800 0.028 0.000 2.184 70 G HA2 -0.367 3.782 3.960 0.315 0.000 0.264 70 G HA3 -0.367 3.782 3.960 0.315 0.000 0.264 70 G C -0.098 174.785 174.900 -0.029 0.000 0.975 70 G CA 0.838 45.936 45.100 -0.004 0.000 0.642 70 G HN 0.713 nan 8.290 nan 0.000 0.536 71 Q N 0.740 120.524 119.800 -0.027 0.000 2.307 71 Q HA 0.631 5.160 4.340 0.315 0.000 0.262 71 Q C -0.256 175.594 176.000 -0.249 0.000 0.961 71 Q CA -0.571 55.137 55.803 -0.158 0.000 0.882 71 Q CB 0.961 29.590 28.738 -0.181 0.000 1.264 71 Q HN 0.434 nan 8.270 nan 0.000 0.446 72 E N 3.383 123.405 120.200 -0.297 0.000 2.227 72 E HA 0.277 4.816 4.350 0.315 0.000 0.282 72 E C -1.250 175.111 176.600 -0.398 0.000 1.015 72 E CA -0.376 55.895 56.400 -0.215 0.000 0.823 72 E CB 0.577 30.217 29.700 -0.100 0.000 1.081 72 E HN 0.627 nan 8.360 nan 0.000 0.396 73 Y N 1.228 121.516 120.300 -0.021 0.000 2.485 73 Y HA 0.291 5.031 4.550 0.316 0.000 0.345 73 Y C -0.001 175.844 175.900 -0.092 0.000 0.998 73 Y CA -0.922 57.156 58.100 -0.036 0.000 1.059 73 Y CB 2.377 40.814 38.460 -0.038 0.000 1.234 73 Y HN 0.309 nan 8.280 nan 0.000 0.461 74 T N 2.904 117.501 114.554 0.072 0.000 2.753 74 T HA 0.398 4.938 4.350 0.315 0.000 0.297 74 T C -0.515 174.156 174.700 -0.049 0.000 0.981 74 T CA -0.522 61.522 62.100 -0.094 0.000 0.956 74 T CB 0.324 69.142 68.868 -0.083 0.000 0.936 74 T HN 0.268 nan 8.240 nan 0.000 0.463 75 V N 7.683 127.525 119.914 -0.120 0.000 2.439 75 V HA 0.380 4.689 4.120 0.315 0.000 0.282 75 V C -1.944 174.086 176.094 -0.107 0.000 1.039 75 V CA -2.044 60.204 62.300 -0.086 0.000 0.913 75 V CB 1.443 33.214 31.823 -0.087 0.000 0.983 75 V HN 0.680 nan 8.190 nan 0.000 0.460 76 P HA 0.346 nan 4.420 nan 0.000 0.290 76 P C -1.638 175.673 177.300 0.018 0.000 1.276 76 P CA -0.428 62.577 63.100 -0.159 0.000 0.808 76 P CB 0.953 32.587 31.700 -0.108 0.000 0.966 77 Y N 1.058 121.144 120.300 -0.356 0.000 2.409 77 Y HA 0.357 5.097 4.550 0.317 0.000 0.343 77 Y C -0.067 175.710 175.900 -0.205 0.000 0.973 77 Y CA -1.273 56.697 58.100 -0.217 0.000 1.064 77 Y CB 2.277 40.647 38.460 -0.151 0.000 1.207 77 Y HN 0.033 nan 8.280 nan 0.000 0.452 78 V N 3.489 123.371 119.914 -0.053 0.000 2.304 78 V HA 0.517 4.826 4.120 0.315 0.000 0.278 78 V C -0.302 175.747 176.094 -0.074 0.000 1.018 78 V CA -0.403 61.895 62.300 -0.004 0.000 0.814 78 V CB 1.314 33.171 31.823 0.056 0.000 1.021 78 V HN 0.809 nan 8.190 nan 0.000 0.440 79 T N 2.602 117.146 114.554 -0.017 0.000 2.956 79 T HA 0.366 4.905 4.350 0.315 0.000 0.312 79 T C 0.384 175.091 174.700 0.011 0.000 1.151 79 T CA -0.395 61.685 62.100 -0.034 0.000 1.024 79 T CB 1.990 70.835 68.868 -0.038 0.000 1.140 79 T HN 0.754 nan 8.240 nan 0.000 0.473 80 E N 2.961 123.164 120.200 0.005 0.000 2.481 80 E HA 0.128 4.667 4.350 0.315 0.000 0.198 80 E C 0.242 176.853 176.600 0.020 0.000 1.027 80 E CA -0.073 56.340 56.400 0.022 0.000 0.900 80 E CB 0.285 30.009 29.700 0.040 0.000 0.993 80 E HN 0.750 nan 8.360 nan 0.000 0.482 81 E N 2.320 122.530 120.200 0.016 0.000 2.167 81 E HA 0.269 4.808 4.350 0.315 0.000 0.284 81 E C -2.250 174.367 176.600 0.029 0.000 1.016 81 E CA -2.559 53.853 56.400 0.021 0.000 0.817 81 E CB 0.868 30.578 29.700 0.018 0.000 1.080 81 E HN -0.083 nan 8.360 nan 0.000 0.397 82 P HA -0.076 nan 4.420 nan 0.000 0.266 82 P C -0.070 177.245 177.300 0.025 0.000 1.195 82 P CA 0.701 63.814 63.100 0.022 0.000 0.768 82 P CB 0.745 32.454 31.700 0.015 0.000 0.838 83 S N -0.360 115.356 115.700 0.026 0.000 2.524 83 S HA -0.227 4.432 4.470 0.315 0.000 0.254 83 S C 1.175 175.802 174.600 0.045 0.000 1.258 83 S CA 1.202 59.417 58.200 0.024 0.000 1.448 83 S CB -2.416 60.790 63.200 0.010 0.000 1.806 83 S HN 0.163 nan 8.310 nan 0.000 0.630 84 V N 1.620 121.574 119.914 0.067 0.000 2.295 84 V HA -0.148 4.162 4.120 0.315 0.000 0.246 84 V C 2.599 178.785 176.094 0.154 0.000 1.049 84 V CA 2.195 64.563 62.300 0.114 0.000 1.024 84 V CB -0.817 31.076 31.823 0.116 0.000 0.648 84 V HN 0.633 nan 8.190 nan 0.000 0.447 85 V N 0.148 120.138 119.914 0.128 0.000 2.307 85 V HA -0.233 4.076 4.120 0.315 0.000 0.245 85 V C 2.699 178.782 176.094 -0.018 0.000 1.045 85 V CA 1.942 64.254 62.300 0.020 0.000 1.024 85 V CB -1.118 30.713 31.823 0.013 0.000 0.651 85 V HN 0.560 nan 8.190 nan 0.000 0.449 86 A N 0.007 122.841 122.820 0.023 0.000 1.908 86 A HA -0.162 4.347 4.320 0.315 0.000 0.218 86 A C 2.396 180.022 177.584 0.069 0.000 1.181 86 A CA 2.272 54.330 52.037 0.035 0.000 0.627 86 A CB -0.744 18.269 19.000 0.022 0.000 0.818 86 A HN 0.581 nan 8.150 nan 0.000 0.445 87 A N -0.375 122.487 122.820 0.070 0.000 1.897 87 A HA 0.250 4.759 4.320 0.315 0.000 0.215 87 A C 2.491 180.172 177.584 0.161 0.000 1.181 87 A CA 1.836 53.941 52.037 0.114 0.000 0.620 87 A CB -0.943 18.102 19.000 0.076 0.000 0.821 87 A HN 1.028 nan 8.150 nan 0.000 0.443 88 A N -0.414 122.461 122.820 0.092 0.000 1.902 88 A HA -0.058 4.451 4.320 0.315 0.000 0.217 88 A C 2.432 180.018 177.584 0.002 0.000 1.181 88 A CA 2.055 54.120 52.037 0.047 0.000 0.623 88 A CB -0.797 18.154 19.000 -0.081 0.000 0.818 88 A HN 0.444 nan 8.150 nan 0.000 0.443 89 S N -1.602 114.080 115.700 -0.030 0.000 2.368 89 S HA -0.149 4.510 4.470 0.315 0.000 0.224 89 S C 1.846 176.475 174.600 0.048 0.000 1.029 89 S CA 1.414 59.592 58.200 -0.038 0.000 0.988 89 S CB -0.588 62.595 63.200 -0.029 0.000 0.838 89 S HN 0.714 nan 8.310 nan 0.000 0.462 90 Y N 2.625 122.933 120.300 0.012 0.000 2.097 90 Y HA -0.168 4.570 4.550 0.314 0.000 0.282 90 Y C 2.436 178.402 175.900 0.109 0.000 1.152 90 Y CA 1.155 59.284 58.100 0.049 0.000 1.136 90 Y CB -0.929 37.557 38.460 0.043 0.000 0.975 90 Y HN 0.192 nan 8.280 nan 0.000 0.498 91 A N -0.563 122.311 122.820 0.090 0.000 1.908 91 A HA -0.202 4.307 4.320 0.315 0.000 0.218 91 A C 2.425 180.016 177.584 0.012 0.000 1.181 91 A CA 2.141 54.280 52.037 0.170 0.000 0.627 91 A CB -1.233 18.014 19.000 0.411 0.000 0.818 91 A HN 0.530 nan 8.150 nan 0.000 0.445 92 S N -0.512 115.197 115.700 0.016 0.000 2.368 92 S HA -0.140 4.519 4.470 0.315 0.000 0.225 92 S C 1.973 176.504 174.600 -0.115 0.000 1.030 92 S CA 1.567 59.759 58.200 -0.012 0.000 0.999 92 S CB -0.212 62.977 63.200 -0.019 0.000 0.844 92 S HN 0.619 nan 8.310 nan 0.000 0.459 93 K N 0.757 121.071 120.400 -0.143 0.000 2.002 93 K HA -0.044 4.465 4.320 0.315 0.000 0.209 93 K C 1.990 178.445 176.600 -0.242 0.000 1.048 93 K CA 1.174 57.362 56.287 -0.165 0.000 0.930 93 K CB -0.293 32.134 32.500 -0.122 0.000 0.714 93 K HN 0.248 nan 8.250 nan 0.000 0.438 94 I N 1.313 121.698 120.570 -0.309 0.000 2.127 94 I HA -0.284 4.075 4.170 0.315 0.000 0.241 94 I C 2.338 178.221 176.117 -0.390 0.000 1.075 94 I CA 1.680 62.776 61.300 -0.339 0.000 1.334 94 I CB -0.886 36.936 38.000 -0.297 0.000 1.040 94 I HN 0.187 nan 8.210 nan 0.000 0.405 95 I N 0.510 120.838 120.570 -0.403 0.000 2.394 95 I HA -0.270 4.090 4.170 0.315 0.000 0.251 95 I C 2.633 178.499 176.117 -0.417 0.000 1.136 95 I CA 1.017 62.022 61.300 -0.492 0.000 1.425 95 I CB -0.366 37.215 38.000 -0.699 0.000 1.079 95 I HN 0.235 nan 8.210 nan 0.000 0.425 96 K N 1.387 121.601 120.400 -0.310 0.000 2.057 96 K HA -0.235 4.274 4.320 0.315 0.000 0.207 96 K C 2.375 178.823 176.600 -0.254 0.000 1.049 96 K CA 1.460 57.610 56.287 -0.229 0.000 0.931 96 K CB -0.113 32.294 32.500 -0.155 0.000 0.714 96 K HN 0.128 nan 8.250 nan 0.000 0.440 97 R N 0.021 120.315 120.500 -0.343 0.000 2.096 97 R HA -0.081 4.448 4.340 0.315 0.000 0.235 97 R C 1.636 177.627 176.300 -0.515 0.000 1.127 97 R CA 1.366 57.184 56.100 -0.470 0.000 0.968 97 R CB -0.215 29.667 30.300 -0.697 0.000 0.861 97 R HN 0.272 nan 8.270 nan 0.000 0.440 98 A N -0.651 121.899 122.820 -0.449 0.000 2.276 98 A HA 0.231 4.740 4.320 0.315 0.000 0.212 98 A C 1.169 178.680 177.584 -0.122 0.000 1.230 98 A CA 0.704 52.644 52.037 -0.162 0.000 0.844 98 A CB -0.116 18.831 19.000 -0.090 0.000 0.860 98 A HN 0.581 nan 8.150 nan 0.000 0.486 99 G N -2.690 106.016 108.800 -0.158 0.000 2.176 99 G HA2 0.234 4.383 3.960 0.315 0.000 0.232 99 G HA3 0.234 4.383 3.960 0.315 0.000 0.232 99 G C 1.413 176.228 174.900 -0.141 0.000 0.986 99 G CA 0.399 45.430 45.100 -0.115 0.000 0.643 99 G HN 2.365 nan 8.290 nan 0.000 0.522 100 G N -1.106 107.550 108.800 -0.239 0.000 2.681 100 G HA2 0.167 4.316 3.960 0.315 0.000 0.220 100 G HA3 0.167 4.316 3.960 0.315 0.000 0.220 100 G C -0.135 174.547 174.900 -0.363 0.000 1.353 100 G CA -0.111 44.813 45.100 -0.292 0.000 0.872 100 G HN 1.228 nan 8.290 nan 0.000 0.557 101 F N 0.640 120.566 119.950 -0.040 0.000 2.379 101 F HA 0.621 5.338 4.527 0.317 0.000 0.332 101 F C 1.166 176.945 175.800 -0.034 0.000 1.096 101 F CA 0.031 58.006 58.000 -0.041 0.000 1.105 101 F CB 2.091 41.068 39.000 -0.039 0.000 1.189 101 F HN 0.421 nan 8.300 nan 0.000 0.515 102 T N 0.929 115.571 114.554 0.147 0.000 2.779 102 T HA 0.580 5.119 4.350 0.315 0.000 0.280 102 T C -0.267 174.465 174.700 0.053 0.000 0.987 102 T CA -0.789 61.353 62.100 0.070 0.000 0.966 102 T CB 1.238 70.120 68.868 0.024 0.000 0.933 102 T HN 0.726 nan 8.240 nan 0.000 0.442 103 T N 0.824 115.388 114.554 0.016 0.000 2.903 103 T HA 0.764 5.304 4.350 0.315 0.000 0.299 103 T C -1.374 173.280 174.700 -0.077 0.000 1.093 103 T CA -1.061 61.018 62.100 -0.035 0.000 1.002 103 T CB 2.033 70.871 68.868 -0.050 0.000 1.127 103 T HN 0.709 nan 8.240 nan 0.000 0.488 104 Q N 0.506 120.216 119.800 -0.151 0.000 2.345 104 Q HA 0.682 5.211 4.340 0.315 0.000 0.275 104 Q C -1.777 174.014 176.000 -0.348 0.000 1.063 104 Q CA -1.214 54.455 55.803 -0.223 0.000 0.819 104 Q CB 2.173 30.768 28.738 -0.238 0.000 1.356 104 Q HN 0.490 nan 8.270 nan 0.000 0.418 105 V N 3.817 123.574 119.914 -0.261 0.000 2.364 105 V HA 0.097 4.407 4.120 0.315 0.000 0.272 105 V C 0.736 176.686 176.094 -0.239 0.000 1.036 105 V CA -0.364 61.796 62.300 -0.233 0.000 0.880 105 V CB 0.580 32.335 31.823 -0.114 0.000 0.991 105 V HN 0.835 nan 8.190 nan 0.000 0.460 106 H N 3.255 122.299 119.070 -0.044 0.000 2.395 106 H HA 0.074 4.819 4.556 0.315 0.000 0.299 106 H C 0.858 176.165 175.328 -0.036 0.000 1.070 106 H CA 0.911 56.936 56.048 -0.038 0.000 1.356 106 H CB 0.601 30.337 29.762 -0.044 0.000 1.401 106 H HN 0.638 nan 8.280 nan 0.000 0.524 107 Q N -0.763 119.078 119.800 0.068 0.000 2.594 107 Q HA 0.294 4.823 4.340 0.315 0.000 0.278 107 Q C -1.335 174.667 176.000 0.004 0.000 0.961 107 Q CA -0.592 55.230 55.803 0.031 0.000 0.844 107 Q CB 2.481 31.239 28.738 0.034 0.000 1.475 107 Q HN 0.127 nan 8.270 nan 0.000 0.389 108 R N 2.751 123.252 120.500 0.001 0.000 2.607 108 R HA 0.367 4.896 4.340 0.315 0.000 0.278 108 R C -1.512 174.790 176.300 0.002 0.000 1.637 108 R CA 0.146 56.242 56.100 -0.007 0.000 1.325 108 R CB 0.938 31.230 30.300 -0.013 0.000 1.211 108 R HN 0.684 nan 8.270 nan 0.000 0.565 109 Q N 2.600 122.403 119.800 0.007 0.000 2.421 109 Q HA 0.471 5.001 4.340 0.315 0.000 0.280 109 Q C -0.845 175.151 176.000 -0.005 0.000 1.085 109 Q CA -1.177 54.637 55.803 0.018 0.000 0.807 109 Q CB 2.658 31.434 28.738 0.064 0.000 1.405 109 Q HN 0.284 nan 8.270 nan 0.000 0.419 110 M N 1.750 121.340 119.600 -0.018 0.000 2.367 110 M HA 0.509 5.178 4.480 0.315 0.000 0.339 110 M C -0.524 175.729 176.300 -0.078 0.000 1.177 110 M CA -0.339 54.934 55.300 -0.046 0.000 1.068 110 M CB 0.634 33.205 32.600 -0.050 0.000 1.602 110 M HN 0.547 nan 8.290 nan 0.000 0.457 111 I N 1.161 121.667 120.570 -0.107 0.000 2.404 111 I HA 0.649 5.008 4.170 0.315 0.000 0.293 111 I C 0.533 176.604 176.117 -0.077 0.000 0.992 111 I CA -0.437 60.762 61.300 -0.169 0.000 1.149 111 I CB 1.987 39.861 38.000 -0.209 0.000 1.315 111 I HN 0.763 nan 8.210 nan 0.000 0.446 112 G N 4.811 113.568 108.800 -0.072 0.000 2.498 112 G HA2 0.723 4.872 3.960 0.315 0.000 0.312 112 G HA3 0.723 4.872 3.960 0.315 0.000 0.312 112 G C -1.520 173.345 174.900 -0.059 0.000 1.230 112 G CA -0.434 44.635 45.100 -0.052 0.000 0.968 112 G HN 0.608 nan 8.290 nan 0.000 0.481 113 Q N -0.792 118.948 119.800 -0.100 0.000 2.389 113 Q HA 0.698 5.227 4.340 0.315 0.000 0.277 113 Q C -1.838 174.045 176.000 -0.195 0.000 1.082 113 Q CA -0.976 54.689 55.803 -0.229 0.000 0.810 113 Q CB 2.701 31.247 28.738 -0.321 0.000 1.374 113 Q HN 0.333 nan 8.270 nan 0.000 0.422 114 V N 1.251 121.029 119.914 -0.227 0.000 2.448 114 V HA 0.730 5.039 4.120 0.315 0.000 0.295 114 V C -0.540 175.460 176.094 -0.156 0.000 1.025 114 V CA -0.607 61.606 62.300 -0.145 0.000 0.859 114 V CB 1.413 33.180 31.823 -0.094 0.000 0.988 114 V HN 0.905 nan 8.190 nan 0.000 0.431 115 A N 6.574 129.336 122.820 -0.096 0.000 2.260 115 A HA 0.854 5.363 4.320 0.315 0.000 0.308 115 A C -0.722 176.941 177.584 0.133 0.000 1.254 115 A CA -0.363 51.653 52.037 -0.034 0.000 0.874 115 A CB 0.330 19.244 19.000 -0.143 0.000 1.153 115 A HN 0.801 nan 8.150 nan 0.000 0.527 116 L N 3.120 124.455 121.223 0.185 0.000 2.329 116 L HA 0.682 5.211 4.340 0.315 0.000 0.279 116 L C -0.406 176.660 176.870 0.326 0.000 1.014 116 L CA -0.810 54.144 54.840 0.191 0.000 0.814 116 L CB 1.416 43.509 42.059 0.058 0.000 1.257 116 L HN 0.850 nan 8.230 nan 0.000 0.424 117 Y N -0.395 119.958 120.300 0.089 0.000 2.665 117 Y HA 0.507 5.247 4.550 0.315 0.000 0.336 117 Y C -0.073 175.811 175.900 -0.027 0.000 1.085 117 Y CA -1.807 56.290 58.100 -0.004 0.000 1.096 117 Y CB 1.045 39.485 38.460 -0.035 0.000 1.301 117 Y HN 0.623 nan 8.280 nan 0.000 0.493 118 Q N -0.256 119.532 119.800 -0.020 0.000 2.468 118 Q HA -0.110 4.419 4.340 0.315 0.000 0.289 118 Q C -1.320 174.624 176.000 -0.093 0.000 1.299 118 Q CA 0.684 56.436 55.803 -0.085 0.000 0.838 118 Q CB -1.452 27.188 28.738 -0.163 0.000 1.195 118 Q HN 0.493 nan 8.270 nan 0.000 0.456 119 V N 0.242 120.123 119.914 -0.056 0.000 2.334 119 V HA 0.330 4.640 4.120 0.315 0.000 0.267 119 V C 1.312 177.389 176.094 -0.028 0.000 1.040 119 V CA 0.620 62.896 62.300 -0.040 0.000 0.866 119 V CB 0.989 32.801 31.823 -0.019 0.000 1.019 119 V HN 0.510 nan 8.190 nan 0.000 0.468 120 A N 4.806 127.609 122.820 -0.029 0.000 1.902 120 A HA -0.103 4.406 4.320 0.315 0.000 0.217 120 A C 0.984 178.560 177.584 -0.013 0.000 1.181 120 A CA 1.419 53.444 52.037 -0.021 0.000 0.623 120 A CB -0.323 18.665 19.000 -0.020 0.000 0.818 120 A HN 0.829 nan 8.150 nan 0.000 0.443 121 N N -0.333 118.361 118.700 -0.010 0.000 2.804 121 N HA 0.274 5.203 4.740 0.315 0.000 0.251 121 N C -2.390 173.122 175.510 0.002 0.000 1.250 121 N CA -1.446 51.602 53.050 -0.003 0.000 0.820 121 N CB 1.681 40.167 38.487 -0.003 0.000 1.156 121 N HN 0.161 nan 8.380 nan 0.000 0.512 122 P HA -0.212 nan 4.420 nan 0.000 0.216 122 P C 1.236 178.549 177.300 0.023 0.000 1.150 122 P CA 1.235 64.345 63.100 0.016 0.000 0.837 122 P CB 0.527 32.240 31.700 0.021 0.000 0.786 123 K N 0.190 120.602 120.400 0.021 0.000 2.103 123 K HA -0.003 4.506 4.320 0.315 0.000 0.204 123 K C 2.275 178.888 176.600 0.020 0.000 1.052 123 K CA 0.959 57.260 56.287 0.024 0.000 0.945 123 K CB -1.072 31.441 32.500 0.021 0.000 0.722 123 K HN 0.064 nan 8.250 nan 0.000 0.443 124 L N -0.248 120.984 121.223 0.014 0.000 2.093 124 L HA -0.057 4.473 4.340 0.315 0.000 0.208 124 L C 2.393 179.270 176.870 0.012 0.000 1.085 124 L CA 1.122 55.969 54.840 0.011 0.000 0.755 124 L CB -0.622 41.441 42.059 0.006 0.000 0.904 124 L HN 0.225 nan 8.230 nan 0.000 0.435 125 A N -0.331 122.495 122.820 0.011 0.000 1.902 125 A HA -0.279 4.230 4.320 0.315 0.000 0.217 125 A C 2.256 179.852 177.584 0.019 0.000 1.181 125 A CA 1.781 53.824 52.037 0.010 0.000 0.623 125 A CB -0.547 18.457 19.000 0.006 0.000 0.818 125 A HN 0.456 nan 8.150 nan 0.000 0.443 126 Q N -0.433 119.383 119.800 0.027 0.000 2.030 126 Q HA -0.246 4.283 4.340 0.315 0.000 0.204 126 Q C 2.023 178.045 176.000 0.037 0.000 0.986 126 Q CA 2.034 57.860 55.803 0.039 0.000 0.843 126 Q CB -0.174 28.593 28.738 0.049 0.000 0.904 126 Q HN 0.778 nan 8.270 nan 0.000 0.420 127 E N -0.081 120.137 120.200 0.030 0.000 2.051 127 E HA -0.233 4.306 4.350 0.315 0.000 0.192 127 E C 1.986 178.599 176.600 0.023 0.000 0.991 127 E CA 1.242 57.658 56.400 0.027 0.000 0.799 127 E CB 0.016 29.728 29.700 0.021 0.000 0.748 127 E HN 0.084 nan 8.360 nan 0.000 0.449 128 K N 1.147 121.558 120.400 0.018 0.000 2.009 128 K HA -0.159 4.351 4.320 0.315 0.000 0.210 128 K C 1.849 178.459 176.600 0.017 0.000 1.049 128 K CA 1.321 57.616 56.287 0.014 0.000 0.929 128 K CB -0.319 32.186 32.500 0.009 0.000 0.714 128 K HN 0.066 nan 8.250 nan 0.000 0.440 129 I N 0.356 120.937 120.570 0.019 0.000 2.179 129 I HA -0.273 4.086 4.170 0.315 0.000 0.242 129 I C 2.287 178.423 176.117 0.030 0.000 1.088 129 I CA 1.336 62.649 61.300 0.021 0.000 1.357 129 I CB -0.416 37.596 38.000 0.020 0.000 1.051 129 I HN 0.271 nan 8.210 nan 0.000 0.409 130 A N 0.557 123.400 122.820 0.038 0.000 1.972 130 A HA -0.213 4.297 4.320 0.315 0.000 0.219 130 A C 2.458 180.062 177.584 0.034 0.000 1.169 130 A CA 2.051 54.115 52.037 0.045 0.000 0.635 130 A CB -0.767 18.264 19.000 0.052 0.000 0.810 130 A HN 0.540 nan 8.150 nan 0.000 0.446 131 S N -0.964 114.752 115.700 0.026 0.000 2.453 131 S HA -0.008 4.651 4.470 0.315 0.000 0.231 131 S C 1.325 175.936 174.600 0.019 0.000 1.005 131 S CA 0.940 59.152 58.200 0.020 0.000 0.949 131 S CB -0.052 63.157 63.200 0.016 0.000 0.774 131 S HN 0.392 nan 8.310 nan 0.000 0.510 132 K N 1.382 121.794 120.400 0.020 0.000 2.410 132 K HA 0.263 4.772 4.320 0.315 0.000 0.200 132 K C 1.502 178.116 176.600 0.023 0.000 1.023 132 K CA -0.147 56.151 56.287 0.018 0.000 1.149 132 K CB 0.034 32.543 32.500 0.015 0.000 0.859 132 K HN 0.450 nan 8.250 nan 0.000 0.514 133 K N 1.593 122.009 120.400 0.028 0.000 2.052 133 K HA -0.223 4.286 4.320 0.315 0.000 0.215 133 K C 1.812 178.431 176.600 0.031 0.000 1.053 133 K CA 1.880 58.188 56.287 0.035 0.000 0.934 133 K CB 0.006 32.530 32.500 0.039 0.000 0.717 133 K HN 0.097 nan 8.250 nan 0.000 0.450 134 A N 1.006 123.841 122.820 0.025 0.000 1.902 134 A HA -0.191 4.318 4.320 0.315 0.000 0.217 134 A C 1.880 179.477 177.584 0.022 0.000 1.181 134 A CA 1.968 54.018 52.037 0.023 0.000 0.623 134 A CB -0.474 18.537 19.000 0.018 0.000 0.818 134 A HN 0.508 nan 8.150 nan 0.000 0.443 135 E N 0.002 120.213 120.200 0.019 0.000 2.106 135 E HA -0.070 4.469 4.350 0.315 0.000 0.192 135 E C 1.871 178.483 176.600 0.019 0.000 0.984 135 E CA 0.949 57.360 56.400 0.017 0.000 0.806 135 E CB -0.291 29.418 29.700 0.014 0.000 0.750 135 E HN 0.632 nan 8.360 nan 0.000 0.458 136 L N 0.119 121.355 121.223 0.022 0.000 2.056 136 L HA -0.143 4.387 4.340 0.315 0.000 0.207 136 L C 2.240 179.127 176.870 0.028 0.000 1.078 136 L CA 0.851 55.705 54.840 0.023 0.000 0.749 136 L CB -0.327 41.746 42.059 0.023 0.000 0.901 136 L HN 0.164 nan 8.230 nan 0.000 0.433 137 L N -0.483 120.760 121.223 0.033 0.000 2.083 137 L HA -0.207 4.322 4.340 0.315 0.000 0.209 137 L C 2.624 179.514 176.870 0.034 0.000 1.083 137 L CA 1.001 55.863 54.840 0.037 0.000 0.752 137 L CB -0.398 41.685 42.059 0.040 0.000 0.899 137 L HN 0.261 nan 8.230 nan 0.000 0.433 138 E N 0.674 120.891 120.200 0.029 0.000 2.077 138 E HA -0.249 4.290 4.350 0.315 0.000 0.193 138 E C 2.015 178.631 176.600 0.028 0.000 0.989 138 E CA 1.215 57.630 56.400 0.026 0.000 0.800 138 E CB -0.236 29.477 29.700 0.021 0.000 0.746 138 E HN 0.234 nan 8.360 nan 0.000 0.452 139 L N 0.173 121.411 121.223 0.025 0.000 2.046 139 L HA -0.017 4.512 4.340 0.315 0.000 0.208 139 L C 2.201 179.091 176.870 0.033 0.000 1.077 139 L CA 2.163 57.017 54.840 0.025 0.000 0.747 139 L CB -0.972 41.099 42.059 0.020 0.000 0.896 139 L HN 0.201 nan 8.230 nan 0.000 0.432 140 A N -0.560 122.281 122.820 0.035 0.000 1.902 140 A HA -0.217 4.293 4.320 0.315 0.000 0.217 140 A C 2.084 179.705 177.584 0.061 0.000 1.181 140 A CA 1.913 53.975 52.037 0.042 0.000 0.623 140 A CB -0.729 18.292 19.000 0.034 0.000 0.818 140 A HN 0.599 nan 8.150 nan 0.000 0.443 141 N N -0.257 118.477 118.700 0.056 0.000 2.270 141 N HA -0.111 4.819 4.740 0.315 0.000 0.181 141 N C 1.824 177.373 175.510 0.066 0.000 1.016 141 N CA 1.269 54.359 53.050 0.067 0.000 0.870 141 N CB -0.383 38.134 38.487 0.051 0.000 0.979 141 N HN 0.661 nan 8.380 nan 0.000 0.431 142 Q N 0.171 120.000 119.800 0.047 0.000 2.224 142 Q HA 0.096 4.625 4.340 0.315 0.000 0.203 142 Q C 1.792 177.816 176.000 0.039 0.000 0.970 142 Q CA 0.998 56.822 55.803 0.034 0.000 0.865 142 Q CB -0.002 28.749 28.738 0.023 0.000 0.922 142 Q HN 0.344 nan 8.270 nan 0.000 0.445 143 A N -0.334 122.524 122.820 0.064 0.000 2.066 143 A HA -0.115 4.394 4.320 0.315 0.000 0.218 143 A C 0.464 178.132 177.584 0.140 0.000 1.157 143 A CA 0.782 52.869 52.037 0.082 0.000 0.670 143 A CB 0.090 19.141 19.000 0.086 0.000 0.804 143 A HN 0.415 nan 8.150 nan 0.000 0.453 144 Y N -0.414 119.887 120.300 0.003 0.000 2.497 144 Y HA 0.291 5.030 4.550 0.315 0.000 0.333 144 Y C -2.141 173.761 175.900 0.003 0.000 1.046 144 Y CA -1.826 56.275 58.100 0.002 0.000 1.160 144 Y CB 1.429 39.890 38.460 0.002 0.000 1.123 144 Y HN 0.118 nan 8.280 nan 0.000 0.638 145 P HA -0.152 nan 4.420 nan 0.000 0.223 145 P C 1.547 178.837 177.300 -0.016 0.000 1.151 145 P CA 1.668 64.760 63.100 -0.013 0.000 0.787 145 P CB 0.280 31.956 31.700 -0.040 0.000 0.788 146 S N -0.211 115.434 115.700 -0.092 0.000 2.382 146 S HA -0.161 4.498 4.470 0.315 0.000 0.228 146 S C 1.988 176.626 174.600 0.064 0.000 1.027 146 S CA 0.915 59.089 58.200 -0.044 0.000 0.991 146 S CB -1.502 61.626 63.200 -0.120 0.000 0.823 146 S HN 0.003 nan 8.310 nan 0.000 0.469 147 I N 1.723 122.401 120.570 0.180 0.000 2.439 147 I HA -0.018 4.341 4.170 0.315 0.000 0.251 147 I C 2.183 178.358 176.117 0.096 0.000 1.139 147 I CA 0.663 62.063 61.300 0.167 0.000 1.438 147 I CB -0.275 37.850 38.000 0.208 0.000 1.085 147 I HN 0.192 nan 8.210 nan 0.000 0.427 148 V N 0.541 120.509 119.914 0.089 0.000 2.343 148 V HA -0.279 4.031 4.120 0.315 0.000 0.247 148 V C 2.454 178.571 176.094 0.038 0.000 1.051 148 V CA 1.823 64.157 62.300 0.056 0.000 1.036 148 V CB -0.916 30.937 31.823 0.049 0.000 0.654 148 V HN 0.373 nan 8.190 nan 0.000 0.451 149 K N 0.066 120.485 120.400 0.032 0.000 2.097 149 K HA -0.115 4.395 4.320 0.315 0.000 0.206 149 K C 2.270 178.883 176.600 0.023 0.000 1.049 149 K CA 1.256 57.555 56.287 0.020 0.000 0.933 149 K CB -0.215 32.291 32.500 0.009 0.000 0.717 149 K HN 0.410 nan 8.250 nan 0.000 0.442 150 R N -0.583 119.935 120.500 0.032 0.000 2.276 150 R HA -0.017 4.513 4.340 0.315 0.000 0.203 150 R C 1.052 177.369 176.300 0.028 0.000 1.017 150 R CA 0.746 56.864 56.100 0.030 0.000 1.010 150 R CB 0.274 30.598 30.300 0.039 0.000 0.900 150 R HN 0.436 nan 8.270 nan 0.000 0.469 151 G N -0.541 108.276 108.800 0.030 0.000 2.168 151 G HA2 -0.182 3.967 3.960 0.315 0.000 0.197 151 G HA3 -0.182 3.967 3.960 0.315 0.000 0.197 151 G C 0.275 175.192 174.900 0.028 0.000 0.997 151 G CA -0.342 44.774 45.100 0.025 0.000 0.658 151 G HN 0.556 nan 8.290 nan 0.000 0.513 152 G N -0.976 107.845 108.800 0.036 0.000 2.782 152 G HA2 1.000 5.149 3.960 0.315 0.000 0.201 152 G HA3 1.000 5.149 3.960 0.315 0.000 0.201 152 G C 0.597 175.522 174.900 0.042 0.000 1.374 152 G CA 0.496 45.617 45.100 0.035 0.000 1.039 152 G HN 1.949 nan 8.290 nan 0.000 0.576 153 G N -2.657 106.167 108.800 0.039 0.000 2.371 153 G HA2 0.484 4.633 3.960 0.315 0.000 0.663 153 G HA3 0.484 4.633 3.960 0.315 0.000 0.663 153 G C -0.220 174.703 174.900 0.038 0.000 1.311 153 G CA 0.005 45.131 45.100 0.044 0.000 0.985 153 G HN 1.826 nan 8.290 nan 0.000 0.566 154 A N -0.023 122.822 122.820 0.041 0.000 2.492 154 A HA 0.618 5.127 4.320 0.315 0.000 0.254 154 A C 1.330 178.947 177.584 0.056 0.000 1.091 154 A CA 0.629 52.696 52.037 0.050 0.000 0.768 154 A CB 0.247 19.276 19.000 0.048 0.000 1.028 154 A HN 0.700 nan 8.150 nan 0.000 0.498 155 R N 0.583 121.126 120.500 0.071 0.000 2.316 155 R HA 0.183 4.713 4.340 0.315 0.000 0.201 155 R C -0.675 175.656 176.300 0.052 0.000 0.888 155 R CA 0.279 56.413 56.100 0.056 0.000 1.041 155 R CB 0.506 30.836 30.300 0.050 0.000 1.115 155 R HN 0.834 nan 8.270 nan 0.000 0.559 156 D N -0.532 119.923 120.400 0.093 0.000 2.648 156 D HA 0.382 5.212 4.640 0.315 0.000 0.244 156 D C -1.813 174.602 176.300 0.192 0.000 1.244 156 D CA -0.474 53.572 54.000 0.076 0.000 0.772 156 D CB 1.854 42.615 40.800 -0.065 0.000 1.379 156 D HN -0.099 nan 8.370 nan 0.000 0.428 157 L N 2.543 123.875 121.223 0.182 0.000 2.493 157 L HA 0.672 5.201 4.340 0.315 0.000 0.265 157 L C -1.696 175.328 176.870 0.256 0.000 0.954 157 L CA -0.458 54.515 54.840 0.222 0.000 0.844 157 L CB 1.687 43.819 42.059 0.121 0.000 1.302 157 L HN 0.737 nan 8.230 nan 0.000 0.405 158 H N 2.394 121.582 119.070 0.197 0.000 2.980 158 H HA 0.829 5.575 4.556 0.315 0.000 0.367 158 H C -1.813 173.646 175.328 0.218 0.000 1.206 158 H CA -1.106 55.042 56.048 0.168 0.000 1.126 158 H CB 1.903 31.746 29.762 0.135 0.000 1.838 158 H HN 0.277 nan 8.280 nan 0.000 0.552 159 V N 2.012 122.039 119.914 0.188 0.000 2.540 159 V HA 0.402 4.711 4.120 0.315 0.000 0.302 159 V C -0.641 175.569 176.094 0.194 0.000 1.035 159 V CA -0.766 61.606 62.300 0.119 0.000 0.873 159 V CB 1.345 33.213 31.823 0.074 0.000 0.992 159 V HN 0.797 nan 8.190 nan 0.000 0.428 160 E N 2.690 123.013 120.200 0.205 0.000 2.288 160 E HA 0.454 4.993 4.350 0.315 0.000 0.268 160 E C -1.050 175.650 176.600 0.165 0.000 0.885 160 E CA -0.810 55.728 56.400 0.229 0.000 0.767 160 E CB 2.527 32.437 29.700 0.349 0.000 1.220 160 E HN 0.645 nan 8.360 nan 0.000 0.427 161 Q N 1.658 121.542 119.800 0.140 0.000 2.314 161 Q HA 0.361 4.890 4.340 0.315 0.000 0.257 161 Q C -0.266 175.818 176.000 0.139 0.000 0.975 161 Q CA -0.282 55.593 55.803 0.120 0.000 0.933 161 Q CB 0.973 29.763 28.738 0.087 0.000 1.195 161 Q HN 0.266 nan 8.270 nan 0.000 0.426 162 I N 3.459 124.129 120.570 0.167 0.000 2.330 162 I HA 0.279 4.638 4.170 0.315 0.000 0.289 162 I C 0.227 176.448 176.117 0.173 0.000 1.001 162 I CA -0.474 60.935 61.300 0.182 0.000 1.193 162 I CB 1.046 39.175 38.000 0.215 0.000 1.345 162 I HN 0.419 nan 8.210 nan 0.000 0.461 163 K N 3.982 124.456 120.400 0.124 0.000 2.144 163 K HA 0.734 5.243 4.320 0.315 0.000 0.270 163 K C 0.395 177.055 176.600 0.100 0.000 1.005 163 K CA -0.369 55.971 56.287 0.088 0.000 0.932 163 K CB 2.233 34.768 32.500 0.058 0.000 1.021 163 K HN 0.920 nan 8.250 nan 0.000 0.462 164 G N 1.219 110.057 108.800 0.064 0.000 2.441 164 G HA2 0.064 4.213 3.960 0.315 0.000 0.225 164 G HA3 0.064 4.213 3.960 0.315 0.000 0.225 164 G C -1.623 173.284 174.900 0.011 0.000 1.200 164 G CA -0.689 44.451 45.100 0.067 0.000 0.947 164 G HN 0.470 nan 8.290 nan 0.000 0.484 165 E N 1.779 121.989 120.200 0.018 0.000 2.437 165 E HA 0.436 4.975 4.350 0.315 0.000 0.238 165 E C -2.004 174.561 176.600 -0.058 0.000 0.969 165 E CA -1.268 55.114 56.400 -0.029 0.000 0.759 165 E CB 2.049 31.745 29.700 -0.006 0.000 1.283 165 E HN 0.447 nan 8.360 nan 0.000 0.416 166 P HA 0.334 nan 4.420 nan 0.000 0.321 166 P C -0.589 176.470 177.300 -0.403 0.000 1.304 166 P CA -0.634 62.294 63.100 -0.285 0.000 0.759 166 P CB 0.812 32.317 31.700 -0.324 0.000 1.385 167 D N -0.638 119.573 120.400 -0.314 0.000 2.341 167 D HA 0.322 5.151 4.640 0.315 0.000 0.245 167 D C -0.520 175.539 176.300 -0.401 0.000 1.106 167 D CA 0.517 54.386 54.000 -0.218 0.000 0.905 167 D CB 0.275 41.028 40.800 -0.078 0.000 1.202 167 D HN 0.144 nan 8.370 nan 0.000 0.426 168 F N 0.612 120.589 119.950 0.044 0.000 2.522 168 F HA 0.345 5.062 4.527 0.317 0.000 0.324 168 F C 0.013 175.835 175.800 0.037 0.000 1.077 168 F CA -1.166 56.863 58.000 0.049 0.000 0.944 168 F CB 1.405 40.423 39.000 0.029 0.000 1.175 168 F HN 0.044 nan 8.300 nan 0.000 0.468 169 L N 3.734 125.083 121.223 0.211 0.000 2.265 169 L HA 0.694 5.223 4.340 0.315 0.000 0.289 169 L C -1.076 175.835 176.870 0.068 0.000 1.033 169 L CA -0.389 54.521 54.840 0.116 0.000 0.814 169 L CB 0.983 43.083 42.059 0.068 0.000 1.203 169 L HN 0.378 nan 8.230 nan 0.000 0.423 170 V N 5.793 125.708 119.914 0.002 0.000 2.448 170 V HA 0.473 4.782 4.120 0.315 0.000 0.295 170 V C -0.321 175.586 176.094 -0.312 0.000 1.025 170 V CA -0.791 61.386 62.300 -0.205 0.000 0.859 170 V CB 1.789 33.414 31.823 -0.329 0.000 0.988 170 V HN 0.440 nan 8.190 nan 0.000 0.431 171 V N 5.551 125.254 119.914 -0.352 0.000 2.370 171 V HA 0.440 4.749 4.120 0.315 0.000 0.279 171 V C -0.895 174.935 176.094 -0.439 0.000 1.029 171 V CA -0.580 61.553 62.300 -0.279 0.000 0.870 171 V CB 1.004 32.747 31.823 -0.132 0.000 0.984 171 V HN 0.743 nan 8.190 nan 0.000 0.451 172 Y N 5.264 125.405 120.300 -0.265 0.000 2.331 172 Y HA 0.672 5.411 4.550 0.315 0.000 0.338 172 Y C 0.373 176.188 175.900 -0.142 0.000 0.992 172 Y CA -0.853 57.079 58.100 -0.280 0.000 1.121 172 Y CB 1.515 39.703 38.460 -0.453 0.000 1.184 172 Y HN 0.634 nan 8.280 nan 0.000 0.469 173 I N 0.306 120.890 120.570 0.024 0.000 2.460 173 I HA 0.541 4.900 4.170 0.315 0.000 0.298 173 I C -0.747 175.361 176.117 -0.014 0.000 0.989 173 I CA -0.716 60.633 61.300 0.081 0.000 1.173 173 I CB 1.605 39.624 38.000 0.033 0.000 1.338 173 I HN 0.520 nan 8.210 nan 0.000 0.456 174 H N 5.152 124.266 119.070 0.073 0.000 2.539 174 H HA 0.608 5.354 4.556 0.316 0.000 0.332 174 H C -1.081 174.263 175.328 0.027 0.000 1.031 174 H CA -0.761 55.320 56.048 0.055 0.000 1.206 174 H CB 2.350 32.153 29.762 0.068 0.000 1.446 174 H HN 0.448 nan 8.280 nan 0.000 0.496 175 V N 2.884 122.847 119.914 0.081 0.000 2.577 175 V HA 0.004 4.313 4.120 0.315 0.000 0.303 175 V C -0.090 176.017 176.094 0.021 0.000 1.042 175 V CA -0.937 61.385 62.300 0.036 0.000 0.872 175 V CB 2.289 34.106 31.823 -0.010 0.000 0.998 175 V HN 0.704 nan 8.190 nan 0.000 0.423 176 D N 3.308 123.722 120.400 0.024 0.000 2.352 176 D HA 0.173 5.003 4.640 0.315 0.000 0.245 176 D C 1.140 177.441 176.300 0.002 0.000 1.224 176 D CA 0.184 54.193 54.000 0.015 0.000 0.879 176 D CB 1.574 42.387 40.800 0.022 0.000 1.057 176 D HN 0.750 nan 8.370 nan 0.000 0.491 177 T N 0.648 115.196 114.554 -0.010 0.000 3.105 177 T HA 0.057 4.596 4.350 0.315 0.000 0.253 177 T C 1.041 175.738 174.700 -0.004 0.000 1.047 177 T CA -0.285 61.801 62.100 -0.023 0.000 0.944 177 T CB 0.174 69.014 68.868 -0.047 0.000 1.016 177 T HN 0.423 nan 8.240 nan 0.000 0.544 178 Q N 0.899 120.702 119.800 0.005 0.000 1.881 178 Q HA -0.231 4.298 4.340 0.315 0.000 0.372 178 Q C 0.852 176.856 176.000 0.007 0.000 0.737 178 Q CA 2.118 57.927 55.803 0.011 0.000 0.914 178 Q CB -1.543 27.206 28.738 0.020 0.000 2.970 178 Q HN 0.521 nan 8.270 nan 0.000 0.753 179 E N 0.996 121.202 120.200 0.011 0.000 2.478 179 E HA 0.323 4.863 4.350 0.315 0.000 0.194 179 E C 0.380 176.984 176.600 0.007 0.000 1.045 179 E CA 0.746 57.152 56.400 0.010 0.000 0.868 179 E CB 0.271 29.977 29.700 0.011 0.000 0.885 179 E HN 0.416 nan 8.360 nan 0.000 0.505 180 A N 0.543 123.365 122.820 0.003 0.000 2.293 180 A HA 0.373 4.882 4.320 0.315 0.000 0.302 180 A C 1.222 178.797 177.584 -0.014 0.000 1.119 180 A CA -0.448 51.587 52.037 -0.004 0.000 0.823 180 A CB 0.696 19.693 19.000 -0.005 0.000 1.097 180 A HN 0.013 nan 8.150 nan 0.000 0.491 181 M N 0.821 120.412 119.600 -0.015 0.000 2.159 181 M HA -0.010 4.659 4.480 0.315 0.000 0.263 181 M C 1.574 177.847 176.300 -0.044 0.000 1.063 181 M CA 2.141 57.427 55.300 -0.023 0.000 1.110 181 M CB -0.191 32.398 32.600 -0.019 0.000 1.374 181 M HN 1.392 nan 8.290 nan 0.000 0.411 182 G N -1.063 107.701 108.800 -0.060 0.000 2.141 182 G HA2 -0.233 3.916 3.960 0.315 0.000 0.231 182 G HA3 -0.233 3.916 3.960 0.315 0.000 0.231 182 G C 0.823 175.652 174.900 -0.118 0.000 0.984 182 G CA 0.653 45.690 45.100 -0.105 0.000 0.660 182 G HN 0.561 nan 8.290 nan 0.000 0.525 183 A N 0.736 123.505 122.820 -0.084 0.000 1.865 183 A HA -0.126 4.384 4.320 0.315 0.000 0.217 183 A C 2.272 179.803 177.584 -0.089 0.000 1.191 183 A CA 2.346 54.337 52.037 -0.076 0.000 0.623 183 A CB -0.476 18.490 19.000 -0.056 0.000 0.826 183 A HN 0.497 nan 8.150 nan 0.000 0.444 184 N N -0.693 117.957 118.700 -0.083 0.000 2.120 184 N HA -0.154 4.775 4.740 0.315 0.000 0.188 184 N C 1.792 177.205 175.510 -0.162 0.000 1.024 184 N CA 1.647 54.658 53.050 -0.066 0.000 0.852 184 N CB -0.512 37.976 38.487 0.002 0.000 1.003 184 N HN 0.657 nan 8.380 nan 0.000 0.424 185 M N 0.212 119.586 119.600 -0.376 0.000 2.065 185 M HA -0.170 4.499 4.480 0.315 0.000 0.259 185 M C 1.608 177.669 176.300 -0.398 0.000 1.069 185 M CA 1.503 56.321 55.300 -0.804 0.000 1.110 185 M CB -0.051 32.053 32.600 -0.825 0.000 1.328 185 M HN 0.003 nan 8.290 nan 0.000 0.405 186 L N 0.964 122.045 121.223 -0.236 0.000 2.046 186 L HA -0.226 4.304 4.340 0.315 0.000 0.208 186 L C 2.395 179.209 176.870 -0.092 0.000 1.077 186 L CA 1.858 56.616 54.840 -0.136 0.000 0.747 186 L CB -1.301 40.696 42.059 -0.104 0.000 0.896 186 L HN 0.511 nan 8.230 nan 0.000 0.432 187 N N -0.951 117.700 118.700 -0.082 0.000 2.104 187 N HA -0.207 4.722 4.740 0.315 0.000 0.190 187 N C 1.573 177.068 175.510 -0.025 0.000 1.024 187 N CA 2.080 55.101 53.050 -0.047 0.000 0.853 187 N CB 0.111 38.575 38.487 -0.037 0.000 1.008 187 N HN 0.349 nan 8.380 nan 0.000 0.424 188 T N 1.343 115.888 114.554 -0.016 0.000 2.746 188 T HA -0.062 4.478 4.350 0.315 0.000 0.267 188 T C 2.102 176.827 174.700 0.041 0.000 1.039 188 T CA 1.268 63.395 62.100 0.045 0.000 1.142 188 T CB -0.108 68.854 68.868 0.156 0.000 0.866 188 T HN 0.268 nan 8.240 nan 0.000 0.444 189 M N 0.460 120.066 119.600 0.009 0.000 2.117 189 M HA -0.007 4.662 4.480 0.315 0.000 0.262 189 M C 2.193 178.495 176.300 0.003 0.000 1.065 189 M CA 1.563 56.871 55.300 0.015 0.000 1.114 189 M CB -0.585 32.009 32.600 -0.010 0.000 1.361 189 M HN 0.182 nan 8.290 nan 0.000 0.408 190 L N -0.479 120.735 121.223 -0.015 0.000 2.093 190 L HA -0.174 4.355 4.340 0.315 0.000 0.208 190 L C 2.569 179.432 176.870 -0.012 0.000 1.085 190 L CA 0.860 55.687 54.840 -0.021 0.000 0.755 190 L CB -0.699 41.337 42.059 -0.037 0.000 0.904 190 L HN 0.271 nan 8.230 nan 0.000 0.435 191 E N 0.413 120.610 120.200 -0.004 0.000 2.085 191 E HA -0.233 4.306 4.350 0.315 0.000 0.194 191 E C 2.310 178.913 176.600 0.006 0.000 0.994 191 E CA 1.492 57.893 56.400 0.003 0.000 0.801 191 E CB -0.180 29.526 29.700 0.010 0.000 0.743 191 E HN 0.489 nan 8.360 nan 0.000 0.453 192 A N 0.978 123.806 122.820 0.013 0.000 1.933 192 A HA -0.118 4.391 4.320 0.315 0.000 0.218 192 A C 2.343 179.932 177.584 0.008 0.000 1.175 192 A CA 1.011 53.057 52.037 0.015 0.000 0.628 192 A CB -0.555 18.461 19.000 0.026 0.000 0.814 192 A HN 0.170 nan 8.150 nan 0.000 0.444 193 L N -1.113 120.112 121.223 0.004 0.000 2.179 193 L HA -0.105 4.424 4.340 0.315 0.000 0.208 193 L C 2.409 179.275 176.870 -0.007 0.000 1.096 193 L CA 0.928 55.768 54.840 -0.001 0.000 0.779 193 L CB -0.435 41.622 42.059 -0.004 0.000 0.922 193 L HN 0.343 nan 8.230 nan 0.000 0.443 194 K N 0.374 120.769 120.400 -0.009 0.000 2.030 194 K HA -0.227 4.282 4.320 0.315 0.000 0.222 194 K C -0.388 176.205 176.600 -0.012 0.000 1.056 194 K CA 2.329 58.609 56.287 -0.011 0.000 0.957 194 K CB -1.242 31.253 32.500 -0.007 0.000 0.727 194 K HN 0.287 nan 8.250 nan 0.000 0.452 195 P HA -0.107 nan 4.420 nan 0.000 0.217 195 P C 1.524 178.817 177.300 -0.012 0.000 1.150 195 P CA 1.272 64.366 63.100 -0.011 0.000 0.832 195 P CB -0.045 31.651 31.700 -0.007 0.000 0.787 196 V N 0.397 120.306 119.914 -0.008 0.000 2.343 196 V HA -0.210 4.099 4.120 0.315 0.000 0.247 196 V C 2.814 178.902 176.094 -0.009 0.000 1.051 196 V CA 1.557 63.854 62.300 -0.006 0.000 1.036 196 V CB -1.387 30.435 31.823 -0.001 0.000 0.654 196 V HN -0.004 nan 8.190 nan 0.000 0.451 197 L N -0.316 120.900 121.223 -0.012 0.000 2.093 197 L HA -0.168 4.361 4.340 0.315 0.000 0.208 197 L C 2.601 179.458 176.870 -0.022 0.000 1.085 197 L CA 1.568 56.398 54.840 -0.015 0.000 0.755 197 L CB -0.651 41.396 42.059 -0.019 0.000 0.904 197 L HN 0.374 nan 8.230 nan 0.000 0.435 198 E N -0.183 120.001 120.200 -0.027 0.000 2.077 198 E HA -0.209 4.330 4.350 0.315 0.000 0.193 198 E C 2.156 178.734 176.600 -0.037 0.000 0.989 198 E CA 1.056 57.432 56.400 -0.041 0.000 0.800 198 E CB 0.028 29.701 29.700 -0.045 0.000 0.746 198 E HN 0.414 nan 8.360 nan 0.000 0.452 199 E N 0.625 120.809 120.200 -0.026 0.000 2.107 199 E HA -0.116 4.423 4.350 0.315 0.000 0.191 199 E C 2.286 178.875 176.600 -0.018 0.000 0.982 199 E CA 0.618 57.005 56.400 -0.022 0.000 0.809 199 E CB -0.132 29.559 29.700 -0.016 0.000 0.756 199 E HN 0.315 nan 8.360 nan 0.000 0.459 200 L N 1.183 122.398 121.223 -0.014 0.000 2.141 200 L HA -0.120 4.409 4.340 0.315 0.000 0.209 200 L C 2.416 179.279 176.870 -0.011 0.000 1.094 200 L CA 1.462 56.297 54.840 -0.009 0.000 0.763 200 L CB -0.339 41.718 42.059 -0.003 0.000 0.908 200 L HN 0.121 nan 8.230 nan 0.000 0.437 201 S N -2.454 113.236 115.700 -0.017 0.000 2.524 201 S HA -0.023 4.636 4.470 0.315 0.000 0.216 201 S C 0.878 175.461 174.600 -0.029 0.000 0.987 201 S CA -0.324 57.865 58.200 -0.018 0.000 0.909 201 S CB 0.208 63.397 63.200 -0.019 0.000 0.781 201 S HN 0.369 nan 8.310 nan 0.000 0.521 202 Q N 0.587 120.366 119.800 -0.035 0.000 2.453 202 Q HA -0.125 4.404 4.340 0.315 0.000 0.294 202 Q C 0.310 176.270 176.000 -0.067 0.000 1.295 202 Q CA 1.075 56.851 55.803 -0.044 0.000 0.853 202 Q CB -2.163 26.555 28.738 -0.033 0.000 1.193 202 Q HN 0.810 nan 8.270 nan 0.000 0.461 203 G N -0.669 108.080 108.800 -0.085 0.000 3.140 203 G HA2 0.614 4.763 3.960 0.315 0.000 0.271 203 G HA3 0.614 4.763 3.960 0.315 0.000 0.271 203 G C -1.156 173.627 174.900 -0.196 0.000 1.370 203 G CA -0.496 44.519 45.100 -0.141 0.000 1.014 203 G HN 0.031 nan 8.290 nan 0.000 0.541 204 Q N -0.398 119.189 119.800 -0.356 0.000 2.337 204 Q HA 0.596 5.125 4.340 0.315 0.000 0.266 204 Q C -0.275 175.563 176.000 -0.269 0.000 1.023 204 Q CA -0.416 55.142 55.803 -0.409 0.000 0.829 204 Q CB 1.887 30.185 28.738 -0.733 0.000 1.306 204 Q HN 0.531 nan 8.270 nan 0.000 0.449 205 S N 2.818 118.475 115.700 -0.071 0.000 2.499 205 S HA 0.188 4.848 4.470 0.315 0.000 0.275 205 S C 0.437 175.154 174.600 0.194 0.000 1.257 205 S CA -0.428 57.803 58.200 0.053 0.000 1.050 205 S CB 0.359 63.571 63.200 0.019 0.000 0.937 205 S HN 0.698 nan 8.310 nan 0.000 0.490 206 L N 5.866 127.259 121.223 0.284 0.000 2.168 206 L HA 0.505 5.035 4.340 0.315 0.000 0.203 206 L C 0.330 177.251 176.870 0.085 0.000 1.078 206 L CA 1.307 56.301 54.840 0.257 0.000 0.780 206 L CB -0.323 41.850 42.059 0.190 0.000 0.939 206 L HN 0.901 nan 8.230 nan 0.000 0.451 207 M N -2.766 116.856 119.600 0.036 0.000 2.694 207 M HA 0.625 5.294 4.480 0.315 0.000 0.276 207 M C -0.826 175.454 176.300 -0.033 0.000 1.167 207 M CA -0.398 54.895 55.300 -0.012 0.000 0.849 207 M CB 1.344 33.917 32.600 -0.046 0.000 1.705 207 M HN -0.158 nan 8.290 nan 0.000 0.504 208 G N 1.860 110.638 108.800 -0.038 0.000 2.760 208 G HA2 0.724 4.873 3.960 0.315 0.000 0.285 208 G HA3 0.724 4.873 3.960 0.315 0.000 0.285 208 G C -2.199 172.670 174.900 -0.051 0.000 1.496 208 G CA -0.525 44.545 45.100 -0.050 0.000 1.026 208 G HN 0.897 nan 8.290 nan 0.000 0.536 209 I N 1.937 122.470 120.570 -0.063 0.000 2.841 209 I HA 0.501 4.860 4.170 0.315 0.000 0.298 209 I C -0.444 175.640 176.117 -0.054 0.000 1.304 209 I CA -1.002 60.265 61.300 -0.056 0.000 1.019 209 I CB 2.204 40.171 38.000 -0.055 0.000 1.282 209 I HN 0.605 nan 8.210 nan 0.000 0.432 210 L N 5.070 126.264 121.223 -0.049 0.000 2.516 210 L HA 0.301 4.830 4.340 0.315 0.000 0.288 210 L C -0.149 176.708 176.870 -0.022 0.000 1.246 210 L CA 0.612 55.427 54.840 -0.042 0.000 0.844 210 L CB 0.676 42.707 42.059 -0.047 0.000 1.106 210 L HN 0.762 nan 8.230 nan 0.000 0.509 211 S N 2.746 118.445 115.700 -0.001 0.000 2.451 211 S HA 0.356 5.016 4.470 0.315 0.000 0.301 211 S C 0.505 175.131 174.600 0.042 0.000 1.116 211 S CA -0.873 57.350 58.200 0.038 0.000 1.093 211 S CB 0.916 64.172 63.200 0.093 0.000 1.017 211 S HN 0.841 nan 8.310 nan 0.000 0.482 212 N N 2.705 121.438 118.700 0.056 0.000 2.461 212 N HA -0.019 4.911 4.740 0.315 0.000 0.188 212 N C -0.676 174.926 175.510 0.154 0.000 1.134 212 N CA 0.320 53.409 53.050 0.065 0.000 0.878 212 N CB -0.082 38.426 38.487 0.035 0.000 0.972 212 N HN 0.677 nan 8.380 nan 0.000 0.456 213 Y N 2.160 122.465 120.300 0.009 0.000 2.632 213 Y HA 0.342 5.080 4.550 0.314 0.000 0.336 213 Y C 0.156 176.057 175.900 0.001 0.000 1.237 213 Y CA -1.825 56.291 58.100 0.025 0.000 1.595 213 Y CB -0.579 37.910 38.460 0.047 0.000 1.508 213 Y HN -0.083 nan 8.280 nan 0.000 0.480 214 A N 3.454 126.255 122.820 -0.032 0.000 3.118 214 A HA 0.163 4.672 4.320 0.315 0.000 0.256 214 A C 1.443 178.884 177.584 -0.237 0.000 1.667 214 A CA 0.273 52.238 52.037 -0.120 0.000 1.338 214 A CB -1.093 17.869 19.000 -0.063 0.000 1.127 214 A HN 0.731 nan 8.150 nan 0.000 0.634 215 T N -3.032 111.312 114.554 -0.351 0.000 3.085 215 T HA -0.045 4.495 4.350 0.315 0.000 0.263 215 T C 0.472 175.066 174.700 -0.177 0.000 1.127 215 T CA 1.272 63.164 62.100 -0.347 0.000 1.103 215 T CB -0.171 68.445 68.868 -0.420 0.000 0.921 215 T HN 0.338 nan 8.240 nan 0.000 0.510 216 D N 0.884 121.219 120.400 -0.108 0.000 2.319 216 D HA 0.231 5.061 4.640 0.315 0.000 0.230 216 D C 0.627 176.903 176.300 -0.040 0.000 1.094 216 D CA 0.128 54.111 54.000 -0.028 0.000 0.856 216 D CB 0.104 40.937 40.800 0.055 0.000 0.915 216 D HN 0.309 nan 8.370 nan 0.000 0.517 217 S N -0.265 115.384 115.700 -0.085 0.000 2.902 217 S HA 0.253 4.913 4.470 0.315 0.000 0.250 217 S C 0.264 174.806 174.600 -0.096 0.000 1.046 217 S CA -0.436 57.719 58.200 -0.074 0.000 1.069 217 S CB 0.361 63.518 63.200 -0.072 0.000 0.967 217 S HN 0.140 nan 8.310 nan 0.000 0.530 218 L N 1.940 123.110 121.223 -0.089 0.000 2.426 218 L HA 0.424 4.953 4.340 0.315 0.000 0.271 218 L C -0.357 176.561 176.870 0.081 0.000 1.169 218 L CA -0.126 54.672 54.840 -0.069 0.000 0.836 218 L CB 0.649 42.654 42.059 -0.090 0.000 1.112 218 L HN -0.007 nan 8.230 nan 0.000 0.465 219 V N 1.738 121.659 119.914 0.010 0.000 2.686 219 V HA 0.376 4.686 4.120 0.315 0.000 0.306 219 V C -0.227 175.846 176.094 -0.035 0.000 1.065 219 V CA -0.551 61.704 62.300 -0.075 0.000 0.894 219 V CB 2.261 34.017 31.823 -0.111 0.000 1.004 219 V HN 0.784 nan 8.190 nan 0.000 0.424 220 T N 3.808 118.319 114.554 -0.072 0.000 2.797 220 T HA 0.794 5.333 4.350 0.315 0.000 0.279 220 T C -0.064 174.601 174.700 -0.057 0.000 0.991 220 T CA -0.294 61.810 62.100 0.006 0.000 0.979 220 T CB 1.736 70.691 68.868 0.144 0.000 0.943 220 T HN 0.978 nan 8.240 nan 0.000 0.444 221 A N 2.468 125.257 122.820 -0.052 0.000 2.355 221 A HA 0.903 5.412 4.320 0.315 0.000 0.324 221 A C 0.005 177.593 177.584 0.006 0.000 1.117 221 A CA -0.763 51.251 52.037 -0.039 0.000 0.785 221 A CB 1.168 20.088 19.000 -0.133 0.000 1.254 221 A HN 0.936 nan 8.150 nan 0.000 0.453 222 S N -0.470 115.274 115.700 0.073 0.000 2.588 222 S HA 0.791 5.451 4.470 0.315 0.000 0.275 222 S C -0.378 174.276 174.600 0.091 0.000 1.130 222 S CA -0.170 58.049 58.200 0.030 0.000 0.855 222 S CB 0.897 64.084 63.200 -0.021 0.000 1.116 222 S HN 2.125 nan 8.310 nan 0.000 0.472 223 C N 0.325 119.602 119.300 -0.037 0.000 3.171 223 C HA 0.921 5.570 4.460 0.315 0.000 0.308 223 C C -0.774 174.158 174.990 -0.096 0.000 1.334 223 C CA -0.860 58.075 59.018 -0.137 0.000 1.473 223 C CB 1.119 28.666 27.740 -0.321 0.000 1.866 223 C HN 1.250 nan 8.230 nan 0.000 0.465 224 R N 1.407 121.851 120.500 -0.094 0.000 2.575 224 R HA 0.693 5.222 4.340 0.315 0.000 0.292 224 R C -1.883 174.411 176.300 -0.010 0.000 1.246 224 R CA -0.417 55.666 56.100 -0.030 0.000 0.973 224 R CB 0.683 30.961 30.300 -0.037 0.000 1.187 224 R HN 0.896 nan 8.270 nan 0.000 0.478 225 I N 3.981 124.582 120.570 0.051 0.000 2.382 225 I HA 0.385 4.744 4.170 0.315 0.000 0.285 225 I C 0.512 176.701 176.117 0.119 0.000 1.007 225 I CA -0.891 60.471 61.300 0.103 0.000 1.142 225 I CB 1.884 39.919 38.000 0.058 0.000 1.289 225 I HN 0.646 nan 8.210 nan 0.000 0.453 226 A N 5.398 128.244 122.820 0.043 0.000 2.540 226 A HA 0.121 4.630 4.320 0.315 0.000 0.239 226 A C 0.847 178.423 177.584 -0.014 0.000 1.061 226 A CA 0.139 52.071 52.037 -0.176 0.000 0.758 226 A CB -0.061 18.667 19.000 -0.454 0.000 0.991 226 A HN 0.650 nan 8.150 nan 0.000 0.502 227 F N 1.562 121.456 119.950 -0.092 0.000 2.192 227 F HA -0.222 4.494 4.527 0.315 0.000 0.301 227 F C 2.500 178.259 175.800 -0.068 0.000 1.079 227 F CA 2.035 60.010 58.000 -0.041 0.000 1.303 227 F CB -0.736 38.248 39.000 -0.026 0.000 1.024 227 F HN 0.840 nan 8.300 nan 0.000 0.494 228 R N -0.835 119.659 120.500 -0.009 0.000 2.189 228 R HA -0.186 4.343 4.340 0.315 0.000 0.223 228 R C 1.486 177.777 176.300 -0.015 0.000 1.092 228 R CA 1.497 57.550 56.100 -0.079 0.000 0.989 228 R CB -1.107 29.074 30.300 -0.199 0.000 0.876 228 R HN 0.191 nan 8.270 nan 0.000 0.457 229 Y N 1.091 121.445 120.300 0.091 0.000 2.519 229 Y HA 0.152 4.892 4.550 0.316 0.000 0.287 229 Y C 1.945 177.910 175.900 0.108 0.000 1.128 229 Y CA -0.134 58.006 58.100 0.067 0.000 1.282 229 Y CB -0.122 38.349 38.460 0.018 0.000 1.027 229 Y HN -0.030 nan 8.280 nan 0.000 0.551 230 L N -1.679 119.703 121.223 0.264 0.000 2.179 230 L HA 0.035 4.565 4.340 0.315 0.000 0.208 230 L C 0.751 177.718 176.870 0.163 0.000 1.096 230 L CA 0.947 55.927 54.840 0.232 0.000 0.779 230 L CB 0.008 42.182 42.059 0.192 0.000 0.922 230 L HN 0.019 nan 8.230 nan 0.000 0.443 231 S N -1.908 113.869 115.700 0.129 0.000 2.556 231 S HA 0.314 4.974 4.470 0.315 0.000 0.280 231 S C 0.211 174.859 174.600 0.080 0.000 1.141 231 S CA -0.771 57.484 58.200 0.093 0.000 0.883 231 S CB 1.306 64.536 63.200 0.051 0.000 1.103 231 S HN -0.051 nan 8.310 nan 0.000 0.453 232 R N 1.646 122.191 120.500 0.075 0.000 2.193 232 R HA 0.126 4.655 4.340 0.315 0.000 0.213 232 R C 0.458 176.783 176.300 0.041 0.000 1.055 232 R CA 0.610 56.746 56.100 0.060 0.000 0.995 232 R CB -0.324 30.015 30.300 0.064 0.000 0.893 232 R HN 0.698 nan 8.270 nan 0.000 0.459 233 Q N 0.738 120.559 119.800 0.035 0.000 2.432 233 Q HA -0.030 4.500 4.340 0.315 0.000 0.264 233 Q C 1.026 177.039 176.000 0.021 0.000 1.035 233 Q CA 0.152 55.969 55.803 0.023 0.000 0.908 233 Q CB 0.782 29.529 28.738 0.016 0.000 1.280 233 Q HN -0.015 nan 8.270 nan 0.000 0.455 234 K N 1.226 121.636 120.400 0.016 0.000 2.001 234 K HA -0.251 4.258 4.320 0.315 0.000 0.223 234 K C 0.798 177.410 176.600 0.020 0.000 1.055 234 K CA 2.399 58.696 56.287 0.017 0.000 0.965 234 K CB 0.079 32.587 32.500 0.013 0.000 0.730 234 K HN 0.743 nan 8.250 nan 0.000 0.449 235 D N -1.423 118.982 120.400 0.008 0.000 2.479 235 D HA -0.027 4.803 4.640 0.315 0.000 0.218 235 D C 1.294 177.576 176.300 -0.030 0.000 1.177 235 D CA -0.071 53.929 54.000 0.000 0.000 0.830 235 D CB 0.120 40.919 40.800 -0.001 0.000 1.014 235 D HN 0.286 nan 8.370 nan 0.000 0.503 236 Q N 0.778 120.564 119.800 -0.024 0.000 2.167 236 Q HA -0.020 4.509 4.340 0.315 0.000 0.202 236 Q C 1.988 177.950 176.000 -0.064 0.000 0.970 236 Q CA 1.666 57.445 55.803 -0.039 0.000 0.855 236 Q CB -0.239 28.488 28.738 -0.018 0.000 0.911 236 Q HN 0.386 nan 8.270 nan 0.000 0.438 237 G N 0.847 109.620 108.800 -0.044 0.000 2.418 237 G HA2 -0.309 3.840 3.960 0.315 0.000 0.217 237 G HA3 -0.309 3.840 3.960 0.315 0.000 0.217 237 G C 1.416 176.127 174.900 -0.315 0.000 1.158 237 G CA 0.747 45.809 45.100 -0.062 0.000 0.771 237 G HN 0.284 nan 8.290 nan 0.000 0.545 238 R N 0.472 120.725 120.500 -0.411 0.000 2.091 238 R HA -0.090 4.439 4.340 0.315 0.000 0.238 238 R C 2.414 178.425 176.300 -0.482 0.000 1.136 238 R CA 1.824 57.456 56.100 -0.780 0.000 0.959 238 R CB -0.375 29.728 30.300 -0.329 0.000 0.856 238 R HN 0.525 nan 8.270 nan 0.000 0.437 239 E N 0.275 120.324 120.200 -0.253 0.000 2.051 239 E HA -0.197 4.342 4.350 0.315 0.000 0.192 239 E C 2.054 178.562 176.600 -0.155 0.000 0.991 239 E CA 1.495 57.798 56.400 -0.163 0.000 0.799 239 E CB -0.080 29.556 29.700 -0.106 0.000 0.748 239 E HN 0.402 nan 8.360 nan 0.000 0.449 240 I N 0.793 121.271 120.570 -0.152 0.000 2.179 240 I HA -0.286 4.073 4.170 0.315 0.000 0.242 240 I C 2.567 178.610 176.117 -0.123 0.000 1.088 240 I CA 1.056 62.286 61.300 -0.116 0.000 1.357 240 I CB -0.351 37.605 38.000 -0.073 0.000 1.051 240 I HN 0.184 nan 8.210 nan 0.000 0.409 241 A N 0.437 123.139 122.820 -0.197 0.000 1.908 241 A HA -0.255 4.254 4.320 0.315 0.000 0.218 241 A C 2.190 179.728 177.584 -0.077 0.000 1.181 241 A CA 1.901 53.852 52.037 -0.143 0.000 0.627 241 A CB -0.638 18.130 19.000 -0.387 0.000 0.818 241 A HN 0.460 nan 8.150 nan 0.000 0.445 242 E N -0.314 119.804 120.200 -0.135 0.000 2.051 242 E HA -0.199 4.340 4.350 0.315 0.000 0.192 242 E C 2.107 178.694 176.600 -0.022 0.000 0.991 242 E CA 1.518 57.885 56.400 -0.056 0.000 0.799 242 E CB -0.147 29.507 29.700 -0.077 0.000 0.748 242 E HN 0.593 nan 8.360 nan 0.000 0.449 243 K N 0.375 120.745 120.400 -0.050 0.000 2.097 243 K HA -0.091 4.418 4.320 0.315 0.000 0.205 243 K C 2.131 178.720 176.600 -0.019 0.000 1.050 243 K CA 0.889 57.153 56.287 -0.038 0.000 0.938 243 K CB -0.059 32.404 32.500 -0.062 0.000 0.718 243 K HN 0.117 nan 8.250 nan 0.000 0.442 244 I N 0.969 121.515 120.570 -0.040 0.000 2.179 244 I HA -0.287 4.072 4.170 0.315 0.000 0.242 244 I C 2.487 178.644 176.117 0.067 0.000 1.088 244 I CA 1.147 62.409 61.300 -0.062 0.000 1.357 244 I CB -0.372 37.521 38.000 -0.178 0.000 1.051 244 I HN 0.147 nan 8.210 nan 0.000 0.409 245 A N 0.860 123.757 122.820 0.130 0.000 1.902 245 A HA -0.161 4.348 4.320 0.315 0.000 0.217 245 A C 2.304 179.984 177.584 0.160 0.000 1.181 245 A CA 1.419 53.578 52.037 0.202 0.000 0.623 245 A CB -0.828 18.279 19.000 0.179 0.000 0.818 245 A HN 0.376 nan 8.150 nan 0.000 0.443 246 L N -0.833 120.453 121.223 0.105 0.000 2.046 246 L HA -0.197 4.332 4.340 0.315 0.000 0.208 246 L C 3.128 180.087 176.870 0.148 0.000 1.077 246 L CA 1.042 55.939 54.840 0.096 0.000 0.747 246 L CB -0.583 41.499 42.059 0.038 0.000 0.896 246 L HN 0.439 nan 8.230 nan 0.000 0.432 247 A N -0.757 122.150 122.820 0.145 0.000 1.917 247 A HA -0.286 4.224 4.320 0.315 0.000 0.219 247 A C 2.551 180.298 177.584 0.272 0.000 1.182 247 A CA 2.279 54.448 52.037 0.219 0.000 0.633 247 A CB -0.798 18.287 19.000 0.143 0.000 0.819 247 A HN 0.411 nan 8.150 nan 0.000 0.448 248 S N -0.868 114.990 115.700 0.264 0.000 2.368 248 S HA -0.240 4.419 4.470 0.315 0.000 0.225 248 S C 2.139 176.829 174.600 0.150 0.000 1.030 248 S CA 1.748 60.115 58.200 0.279 0.000 0.999 248 S CB -0.382 63.067 63.200 0.414 0.000 0.844 248 S HN 0.678 nan 8.310 nan 0.000 0.459 249 Q N -0.642 119.258 119.800 0.166 0.000 2.124 249 Q HA -0.068 4.461 4.340 0.315 0.000 0.202 249 Q C 1.843 177.946 176.000 0.172 0.000 0.977 249 Q CA 1.642 57.526 55.803 0.135 0.000 0.850 249 Q CB -0.329 28.485 28.738 0.127 0.000 0.901 249 Q HN 0.655 nan 8.270 nan 0.000 0.429 250 F N 0.932 120.906 119.950 0.039 0.000 2.171 250 F HA -0.101 4.615 4.527 0.316 0.000 0.300 250 F C 1.979 177.795 175.800 0.028 0.000 1.090 250 F CA 1.197 59.220 58.000 0.039 0.000 1.293 250 F CB -0.489 38.542 39.000 0.051 0.000 1.013 250 F HN -0.001 nan 8.300 nan 0.000 0.486 251 A N -0.404 122.342 122.820 -0.124 0.000 2.066 251 A HA -0.106 4.404 4.320 0.315 0.000 0.218 251 A C 2.024 179.472 177.584 -0.227 0.000 1.157 251 A CA 0.965 52.828 52.037 -0.289 0.000 0.670 251 A CB -0.471 18.250 19.000 -0.465 0.000 0.804 251 A HN 0.436 nan 8.150 nan 0.000 0.453 252 Q N -0.694 119.029 119.800 -0.129 0.000 2.245 252 Q HA 0.065 4.595 4.340 0.315 0.000 0.201 252 Q C 2.140 178.110 176.000 -0.050 0.000 0.955 252 Q CA 1.390 57.140 55.803 -0.088 0.000 0.870 252 Q CB -0.373 28.341 28.738 -0.040 0.000 0.945 252 Q HN 0.666 nan 8.270 nan 0.000 0.461 253 A N 0.173 122.980 122.820 -0.021 0.000 1.956 253 A HA -0.004 4.505 4.320 0.315 0.000 0.212 253 A C 0.407 177.998 177.584 0.012 0.000 1.188 253 A CA 0.461 52.518 52.037 0.033 0.000 0.675 253 A CB 0.340 19.420 19.000 0.134 0.000 0.845 253 A HN 0.146 nan 8.150 nan 0.000 0.455 254 D N -1.459 118.881 120.400 -0.100 0.000 2.471 254 D HA 0.433 5.262 4.640 0.315 0.000 0.245 254 D C -2.266 173.990 176.300 -0.072 0.000 1.116 254 D CA -2.185 51.768 54.000 -0.078 0.000 0.853 254 D CB 1.788 42.483 40.800 -0.175 0.000 1.123 254 D HN -0.136 nan 8.370 nan 0.000 0.540 255 P HA -0.143 nan 4.420 nan 0.000 0.217 255 P C 0.852 178.112 177.300 -0.067 0.000 1.148 255 P CA 1.083 64.198 63.100 0.026 0.000 0.828 255 P CB 0.053 31.725 31.700 -0.047 0.000 0.783 256 Y N -0.717 119.561 120.300 -0.036 0.000 2.274 256 Y HA -0.160 4.579 4.550 0.316 0.000 0.290 256 Y C 2.708 178.574 175.900 -0.058 0.000 1.145 256 Y CA 1.161 59.240 58.100 -0.035 0.000 1.203 256 Y CB -0.433 38.021 38.460 -0.011 0.000 0.984 256 Y HN -0.172 nan 8.280 nan 0.000 0.533 257 R N 0.584 121.047 120.500 -0.063 0.000 2.080 257 R HA 0.069 4.598 4.340 0.315 0.000 0.222 257 R C 2.221 178.508 176.300 -0.022 0.000 1.107 257 R CA 1.218 57.213 56.100 -0.175 0.000 0.980 257 R CB -0.903 28.917 30.300 -0.800 0.000 0.879 257 R HN 0.163 nan 8.270 nan 0.000 0.439 258 A N 0.778 123.586 122.820 -0.019 0.000 1.892 258 A HA -0.140 4.370 4.320 0.315 0.000 0.218 258 A C 2.391 180.180 177.584 0.342 0.000 1.188 258 A CA 2.128 54.226 52.037 0.101 0.000 0.631 258 A CB -1.244 17.811 19.000 0.093 0.000 0.822 258 A HN 0.481 nan 8.150 nan 0.000 0.447 259 A N -0.987 122.032 122.820 0.331 0.000 1.883 259 A HA -0.131 4.378 4.320 0.315 0.000 0.217 259 A C 2.334 180.056 177.584 0.229 0.000 1.186 259 A CA 2.504 54.693 52.037 0.254 0.000 0.624 259 A CB -1.378 17.598 19.000 -0.040 0.000 0.822 259 A HN 0.486 nan 8.150 nan 0.000 0.444 260 T N -1.562 113.097 114.554 0.176 0.000 2.777 260 T HA -0.128 4.412 4.350 0.315 0.000 0.266 260 T C 1.816 176.640 174.700 0.207 0.000 1.040 260 T CA 1.675 63.873 62.100 0.163 0.000 1.141 260 T CB -0.483 68.464 68.868 0.131 0.000 0.868 260 T HN 0.788 nan 8.240 nan 0.000 0.444 261 H N 1.901 121.050 119.070 0.132 0.000 2.290 261 H HA -0.081 4.665 4.556 0.316 0.000 0.298 261 H C 2.148 177.587 175.328 0.185 0.000 1.087 261 H CA 1.883 58.016 56.048 0.141 0.000 1.291 261 H CB -0.034 29.797 29.762 0.114 0.000 1.369 261 H HN 0.143 nan 8.280 nan 0.000 0.492 262 N N 0.378 119.332 118.700 0.422 0.000 2.270 262 N HA -0.124 4.805 4.740 0.315 0.000 0.181 262 N C 1.814 177.590 175.510 0.444 0.000 1.016 262 N CA 0.557 53.864 53.050 0.428 0.000 0.870 262 N CB -0.196 38.582 38.487 0.484 0.000 0.979 262 N HN 0.316 nan 8.380 nan 0.000 0.431 263 K N 1.314 121.931 120.400 0.363 0.000 2.032 263 K HA -0.071 4.438 4.320 0.315 0.000 0.209 263 K C 1.872 178.605 176.600 0.222 0.000 1.048 263 K CA 1.451 57.910 56.287 0.287 0.000 0.927 263 K CB -0.702 31.907 32.500 0.181 0.000 0.712 263 K HN 0.206 nan 8.250 nan 0.000 0.441 264 G N 1.370 110.258 108.800 0.147 0.000 2.422 264 G HA2 -0.211 3.938 3.960 0.315 0.000 0.218 264 G HA3 -0.211 3.938 3.960 0.315 0.000 0.218 264 G C 1.754 176.691 174.900 0.062 0.000 1.146 264 G CA 0.808 45.956 45.100 0.080 0.000 0.769 264 G HN 0.318 nan 8.290 nan 0.000 0.547 265 I N -0.476 120.130 120.570 0.059 0.000 2.226 265 I HA -0.109 4.250 4.170 0.315 0.000 0.245 265 I C 2.242 178.273 176.117 -0.144 0.000 1.100 265 I CA 0.921 62.195 61.300 -0.042 0.000 1.374 265 I CB -0.185 37.776 38.000 -0.065 0.000 1.057 265 I HN 0.086 nan 8.210 nan 0.000 0.413 266 F N 0.839 120.806 119.950 0.027 0.000 2.558 266 F HA -0.078 4.635 4.527 0.309 0.000 0.298 266 F C 2.154 177.928 175.800 -0.042 0.000 1.119 266 F CA 0.536 58.541 58.000 0.008 0.000 1.451 266 F CB -0.549 38.492 39.000 0.067 0.000 1.091 266 F HN 0.092 nan 8.300 nan 0.000 0.563 267 N N 0.430 119.183 118.700 0.089 0.000 2.094 267 N HA -0.164 4.765 4.740 0.315 0.000 0.191 267 N C 2.233 177.666 175.510 -0.128 0.000 1.023 267 N CA 1.569 54.618 53.050 -0.002 0.000 0.857 267 N CB -0.940 37.566 38.487 0.032 0.000 1.013 267 N HN 0.368 nan 8.380 nan 0.000 0.426 268 G N 0.541 109.268 108.800 -0.122 0.000 2.408 268 G HA2 -0.020 4.129 3.960 0.315 0.000 0.213 268 G HA3 -0.020 4.129 3.960 0.315 0.000 0.213 268 G C 1.698 176.371 174.900 -0.379 0.000 1.177 268 G CA 0.063 45.017 45.100 -0.243 0.000 0.802 268 G HN 0.214 nan 8.290 nan 0.000 0.533 269 I N 1.205 121.607 120.570 -0.281 0.000 2.179 269 I HA -0.145 4.214 4.170 0.315 0.000 0.242 269 I C 2.187 178.213 176.117 -0.151 0.000 1.088 269 I CA 1.290 62.425 61.300 -0.274 0.000 1.357 269 I CB -0.186 37.499 38.000 -0.525 0.000 1.051 269 I HN 0.051 nan 8.210 nan 0.000 0.409 270 D N 1.015 121.377 120.400 -0.064 0.000 2.178 270 D HA -0.118 4.711 4.640 0.315 0.000 0.201 270 D C 2.210 178.364 176.300 -0.243 0.000 0.980 270 D CA 1.346 55.301 54.000 -0.074 0.000 0.842 270 D CB -0.151 40.568 40.800 -0.135 0.000 0.948 270 D HN 0.332 nan 8.370 nan 0.000 0.472 271 A N 0.814 123.399 122.820 -0.392 0.000 1.877 271 A HA -0.140 4.369 4.320 0.315 0.000 0.216 271 A C 2.267 179.617 177.584 -0.390 0.000 1.186 271 A CA 0.960 52.689 52.037 -0.513 0.000 0.620 271 A CB -0.733 17.666 19.000 -1.001 0.000 0.822 271 A HN 0.317 nan 8.150 nan 0.000 0.443 272 I N -0.754 119.582 120.570 -0.390 0.000 2.546 272 I HA -0.131 4.228 4.170 0.315 0.000 0.255 272 I C 2.056 178.134 176.117 -0.065 0.000 1.163 272 I CA 0.764 61.976 61.300 -0.146 0.000 1.457 272 I CB -0.049 37.907 38.000 -0.072 0.000 1.092 272 I HN 0.322 nan 8.210 nan 0.000 0.434 273 L N 0.557 121.755 121.223 -0.043 0.000 2.046 273 L HA -0.229 4.300 4.340 0.315 0.000 0.208 273 L C 2.479 179.424 176.870 0.126 0.000 1.077 273 L CA 1.478 56.360 54.840 0.070 0.000 0.747 273 L CB -0.477 41.681 42.059 0.166 0.000 0.896 273 L HN 0.234 nan 8.230 nan 0.000 0.432 274 I N -0.099 120.518 120.570 0.078 0.000 2.179 274 I HA -0.287 4.072 4.170 0.315 0.000 0.242 274 I C 2.804 179.000 176.117 0.132 0.000 1.088 274 I CA 1.195 62.561 61.300 0.110 0.000 1.357 274 I CB -0.516 37.456 38.000 -0.047 0.000 1.051 274 I HN 0.201 nan 8.210 nan 0.000 0.409 275 A N 0.573 123.453 122.820 0.100 0.000 1.978 275 A HA -0.212 4.297 4.320 0.315 0.000 0.220 275 A C 2.199 179.876 177.584 0.155 0.000 1.170 275 A CA 2.335 54.480 52.037 0.181 0.000 0.636 275 A CB -1.012 18.066 19.000 0.130 0.000 0.810 275 A HN 0.547 nan 8.150 nan 0.000 0.448 276 T N -4.601 110.003 114.554 0.083 0.000 3.145 276 T HA 0.432 4.972 4.350 0.315 0.000 0.255 276 T C 1.150 176.008 174.700 0.264 0.000 1.039 276 T CA 0.908 63.038 62.100 0.049 0.000 0.928 276 T CB -0.062 68.703 68.868 -0.172 0.000 1.029 276 T HN 1.690 nan 8.240 nan 0.000 0.554 277 G N 1.729 110.657 108.800 0.213 0.000 2.198 277 G HA2 -0.245 3.904 3.960 0.315 0.000 0.260 277 G HA3 -0.245 3.904 3.960 0.315 0.000 0.260 277 G C -0.148 174.857 174.900 0.175 0.000 1.025 277 G CA -0.229 44.991 45.100 0.199 0.000 0.769 277 G HN 0.607 nan 8.290 nan 0.000 0.507 278 N N 0.295 119.104 118.700 0.182 0.000 2.492 278 N HA 0.319 5.249 4.740 0.315 0.000 0.289 278 N C -0.834 174.776 175.510 0.168 0.000 1.133 278 N CA -0.512 52.627 53.050 0.149 0.000 0.961 278 N CB 1.187 39.751 38.487 0.129 0.000 1.186 278 N HN 0.176 nan 8.380 nan 0.000 0.493 279 D N 1.746 122.189 120.400 0.071 0.000 2.359 279 D HA -0.012 4.817 4.640 0.315 0.000 0.250 279 D C 1.008 177.312 176.300 0.007 0.000 1.264 279 D CA -0.388 53.583 54.000 -0.049 0.000 0.911 279 D CB 0.152 40.891 40.800 -0.101 0.000 1.056 279 D HN 0.567 nan 8.370 nan 0.000 0.499 280 W N 4.716 126.039 121.300 0.037 0.000 2.467 280 W HA 0.028 4.874 4.660 0.310 0.000 0.275 280 W C 1.449 177.991 176.519 0.037 0.000 1.239 280 W CA 0.034 57.414 57.345 0.057 0.000 1.266 280 W CB -0.264 29.233 29.460 0.061 0.000 1.112 280 W HN 0.209 nan 8.180 nan 0.000 0.576 281 R N 1.355 121.540 120.500 -0.524 0.000 2.096 281 R HA -0.044 4.485 4.340 0.315 0.000 0.235 281 R C 2.611 178.845 176.300 -0.110 0.000 1.127 281 R CA 2.248 58.166 56.100 -0.303 0.000 0.968 281 R CB -1.222 28.829 30.300 -0.415 0.000 0.861 281 R HN 0.335 nan 8.270 nan 0.000 0.440 282 A N 0.752 123.513 122.820 -0.099 0.000 1.898 282 A HA -0.101 4.408 4.320 0.315 0.000 0.216 282 A C 1.911 179.518 177.584 0.038 0.000 1.181 282 A CA 1.201 53.221 52.037 -0.029 0.000 0.620 282 A CB -0.340 18.640 19.000 -0.034 0.000 0.819 282 A HN 0.099 nan 8.150 nan 0.000 0.442 283 I N 0.059 120.683 120.570 0.091 0.000 2.286 283 I HA -0.128 4.231 4.170 0.315 0.000 0.245 283 I C 2.340 178.562 176.117 0.175 0.000 1.104 283 I CA 0.968 62.372 61.300 0.173 0.000 1.397 283 I CB -1.595 36.557 38.000 0.254 0.000 1.072 283 I HN 0.379 nan 8.210 nan 0.000 0.417 284 E N 1.332 121.567 120.200 0.059 0.000 2.049 284 E HA -0.226 4.313 4.350 0.315 0.000 0.198 284 E C 2.315 178.900 176.600 -0.025 0.000 1.007 284 E CA 1.752 58.007 56.400 -0.241 0.000 0.809 284 E CB -0.157 29.480 29.700 -0.106 0.000 0.749 284 E HN 0.455 nan 8.360 nan 0.000 0.450 285 A N 1.234 124.074 122.820 0.034 0.000 1.883 285 A HA -0.125 4.384 4.320 0.315 0.000 0.217 285 A C 2.522 180.169 177.584 0.106 0.000 1.186 285 A CA 2.154 54.226 52.037 0.058 0.000 0.624 285 A CB -1.216 17.794 19.000 0.016 0.000 0.822 285 A HN 0.362 nan 8.150 nan 0.000 0.444 286 G N -0.729 108.150 108.800 0.131 0.000 2.418 286 G HA2 0.008 4.158 3.960 0.315 0.000 0.217 286 G HA3 0.008 4.158 3.960 0.315 0.000 0.217 286 G C 1.727 176.791 174.900 0.274 0.000 1.158 286 G CA 1.520 46.760 45.100 0.233 0.000 0.771 286 G HN 0.827 nan 8.290 nan 0.000 0.545 287 A N -0.060 122.875 122.820 0.191 0.000 1.897 287 A HA -0.008 4.501 4.320 0.315 0.000 0.215 287 A C 2.171 179.855 177.584 0.167 0.000 1.181 287 A CA 1.515 53.680 52.037 0.214 0.000 0.620 287 A CB -0.610 18.587 19.000 0.330 0.000 0.821 287 A HN 0.431 nan 8.150 nan 0.000 0.443 288 H N -0.410 118.759 119.070 0.164 0.000 2.423 288 H HA 0.034 4.778 4.556 0.313 0.000 0.297 288 H C 2.539 177.977 175.328 0.184 0.000 1.075 288 H CA 1.249 57.416 56.048 0.198 0.000 1.342 288 H CB -0.348 29.483 29.762 0.116 0.000 1.395 288 H HN 0.525 nan 8.280 nan 0.000 0.530 289 A N 0.952 123.888 122.820 0.194 0.000 1.877 289 A HA -0.185 4.324 4.320 0.315 0.000 0.216 289 A C 2.240 179.874 177.584 0.083 0.000 1.186 289 A CA 1.186 53.209 52.037 -0.023 0.000 0.620 289 A CB -1.007 17.771 19.000 -0.369 0.000 0.822 289 A HN 0.298 nan 8.150 nan 0.000 0.443 290 F N 1.049 121.114 119.950 0.193 0.000 2.161 290 F HA -0.120 4.596 4.527 0.316 0.000 0.300 290 F C 2.519 178.367 175.800 0.080 0.000 1.089 290 F CA 0.904 59.063 58.000 0.265 0.000 1.282 290 F CB -0.443 38.700 39.000 0.238 0.000 1.010 290 F HN 0.247 nan 8.300 nan 0.000 0.485 291 A N -1.250 121.613 122.820 0.072 0.000 2.076 291 A HA -0.149 4.360 4.320 0.315 0.000 0.220 291 A C 2.152 179.581 177.584 -0.258 0.000 1.160 291 A CA 1.894 53.815 52.037 -0.192 0.000 0.653 291 A CB -0.889 17.898 19.000 -0.355 0.000 0.801 291 A HN 0.357 nan 8.150 nan 0.000 0.455 292 S N -0.830 114.814 115.700 -0.092 0.000 2.556 292 S HA 0.035 4.695 4.470 0.315 0.000 0.216 292 S C 1.655 176.212 174.600 -0.071 0.000 0.970 292 S CA 0.203 58.380 58.200 -0.039 0.000 0.912 292 S CB -0.041 63.195 63.200 0.060 0.000 0.790 292 S HN 0.846 nan 8.310 nan 0.000 0.504 293 R N 1.609 122.033 120.500 -0.127 0.000 2.152 293 R HA 0.002 4.531 4.340 0.315 0.000 0.232 293 R C -0.018 176.229 176.300 -0.087 0.000 1.117 293 R CA 1.364 57.406 56.100 -0.097 0.000 0.981 293 R CB -0.420 29.777 30.300 -0.172 0.000 0.870 293 R HN 0.139 nan 8.270 nan 0.000 0.451 294 D N 0.207 120.542 120.400 -0.109 0.000 2.395 294 D HA 0.139 4.968 4.640 0.315 0.000 0.226 294 D C 0.644 176.916 176.300 -0.047 0.000 1.146 294 D CA 0.741 54.694 54.000 -0.078 0.000 0.830 294 D CB 0.863 41.607 40.800 -0.093 0.000 0.958 294 D HN 0.560 nan 8.370 nan 0.000 0.501 295 G N 1.557 110.336 108.800 -0.035 0.000 2.157 295 G HA2 -0.279 3.870 3.960 0.315 0.000 0.248 295 G HA3 -0.279 3.870 3.960 0.315 0.000 0.248 295 G C 0.481 175.377 174.900 -0.007 0.000 0.979 295 G CA -0.111 44.980 45.100 -0.015 0.000 0.650 295 G HN 0.385 nan 8.290 nan 0.000 0.529 296 R N -0.993 119.498 120.500 -0.015 0.000 2.626 296 R HA 0.461 4.990 4.340 0.315 0.000 0.274 296 R C -1.103 175.201 176.300 0.007 0.000 1.031 296 R CA -0.914 55.190 56.100 0.006 0.000 0.898 296 R CB 1.131 31.428 30.300 -0.005 0.000 1.222 296 R HN 0.175 nan 8.270 nan 0.000 0.455 297 Y N 3.680 123.948 120.300 -0.053 0.000 2.537 297 Y HA 0.112 4.850 4.550 0.314 0.000 0.339 297 Y C -0.570 175.300 175.900 -0.051 0.000 1.066 297 Y CA 0.977 59.048 58.100 -0.048 0.000 1.357 297 Y CB 0.605 39.030 38.460 -0.058 0.000 1.175 297 Y HN 0.450 nan 8.280 nan 0.000 0.525 298 Q N 3.465 122.927 119.800 -0.564 0.000 2.484 298 Q HA 0.472 5.001 4.340 0.315 0.000 0.285 298 Q C -0.332 175.416 176.000 -0.419 0.000 1.097 298 Q CA -1.138 54.448 55.803 -0.362 0.000 0.802 298 Q CB 1.800 30.402 28.738 -0.227 0.000 1.444 298 Q HN 0.906 nan 8.270 nan 0.000 0.429 299 G N 0.602 109.215 108.800 -0.312 0.000 2.414 299 G HA2 0.087 4.236 3.960 0.315 0.000 0.236 299 G HA3 0.087 4.236 3.960 0.315 0.000 0.236 299 G C 0.320 175.140 174.900 -0.134 0.000 1.293 299 G CA -0.059 44.850 45.100 -0.319 0.000 0.869 299 G HN 0.570 nan 8.290 nan 0.000 0.556 300 L N 1.398 122.661 121.223 0.067 0.000 2.492 300 L HA 0.133 4.662 4.340 0.315 0.000 0.223 300 L C 1.565 178.514 176.870 0.130 0.000 1.132 300 L CA 0.483 55.386 54.840 0.104 0.000 0.850 300 L CB -0.246 41.911 42.059 0.163 0.000 0.966 300 L HN 0.619 nan 8.230 nan 0.000 0.454 301 S N -2.151 113.674 115.700 0.208 0.000 2.638 301 S HA 0.540 5.199 4.470 0.315 0.000 0.302 301 S C -0.857 173.804 174.600 0.101 0.000 1.096 301 S CA -0.945 57.347 58.200 0.153 0.000 0.953 301 S CB 2.352 65.693 63.200 0.234 0.000 1.107 301 S HN 0.062 nan 8.310 nan 0.000 0.503 302 C N 1.819 121.078 119.300 -0.068 0.000 2.482 302 C HA 0.826 5.475 4.460 0.315 0.000 0.317 302 C C -1.934 172.931 174.990 -0.208 0.000 1.197 302 C CA -0.629 58.365 59.018 -0.040 0.000 1.432 302 C CB -0.444 27.273 27.740 -0.037 0.000 2.062 302 C HN 0.896 nan 8.230 nan 0.000 0.471 303 W N 4.715 126.095 121.300 0.133 0.000 2.475 303 W HA 0.577 5.425 4.660 0.313 0.000 0.320 303 W C 0.306 176.896 176.519 0.119 0.000 1.022 303 W CA -0.119 57.311 57.345 0.143 0.000 1.240 303 W CB 2.081 31.649 29.460 0.180 0.000 1.328 303 W HN 0.861 nan 8.180 nan 0.000 0.439 304 T N 0.083 114.807 114.554 0.284 0.000 2.907 304 T HA 0.798 5.337 4.350 0.315 0.000 0.290 304 T C -0.878 173.959 174.700 0.230 0.000 1.066 304 T CA -1.031 61.193 62.100 0.207 0.000 1.012 304 T CB 1.290 70.230 68.868 0.119 0.000 1.184 304 T HN 0.245 nan 8.240 nan 0.000 0.522 305 L N 1.293 122.634 121.223 0.197 0.000 2.307 305 L HA 0.512 5.041 4.340 0.315 0.000 0.284 305 L C -0.458 176.506 176.870 0.157 0.000 1.023 305 L CA -0.895 54.086 54.840 0.234 0.000 0.810 305 L CB 1.412 43.621 42.059 0.249 0.000 1.231 305 L HN 0.720 nan 8.230 nan 0.000 0.423 306 D N 3.357 123.831 120.400 0.123 0.000 2.473 306 D HA 0.244 5.073 4.640 0.315 0.000 0.226 306 D C 0.788 177.089 176.300 0.002 0.000 1.089 306 D CA -0.219 53.802 54.000 0.035 0.000 0.883 306 D CB 1.254 42.043 40.800 -0.018 0.000 1.029 306 D HN 0.441 nan 8.370 nan 0.000 0.517 307 L N 2.335 123.592 121.223 0.058 0.000 2.156 307 L HA -0.061 4.469 4.340 0.315 0.000 0.208 307 L C 2.081 178.949 176.870 -0.003 0.000 1.095 307 L CA 0.765 55.652 54.840 0.077 0.000 0.770 307 L CB 0.015 42.135 42.059 0.103 0.000 0.914 307 L HN 0.379 nan 8.230 nan 0.000 0.439 308 E N 0.226 120.413 120.200 -0.020 0.000 2.072 308 E HA -0.168 4.372 4.350 0.315 0.000 0.191 308 E C 2.108 178.659 176.600 -0.081 0.000 0.985 308 E CA 0.933 57.311 56.400 -0.037 0.000 0.801 308 E CB 0.030 29.715 29.700 -0.024 0.000 0.750 308 E HN 0.426 nan 8.360 nan 0.000 0.452 309 R N 0.492 120.922 120.500 -0.117 0.000 2.297 309 R HA 0.039 4.569 4.340 0.315 0.000 0.197 309 R C -0.211 175.908 176.300 -0.302 0.000 0.943 309 R CA 0.109 56.111 56.100 -0.162 0.000 1.038 309 R CB 0.215 30.437 30.300 -0.129 0.000 0.957 309 R HN 0.134 nan 8.270 nan 0.000 0.484 310 E N 1.103 121.042 120.200 -0.436 0.000 2.271 310 E HA -0.212 4.327 4.350 0.315 0.000 0.223 310 E C -1.110 174.588 176.600 -1.503 0.000 1.223 310 E CA 0.675 56.446 56.400 -1.049 0.000 0.704 310 E CB -1.069 28.244 29.700 -0.645 0.000 1.194 310 E HN 0.439 nan 8.360 nan 0.000 0.375 311 E N 0.176 119.815 120.200 -0.935 0.000 2.293 311 E HA 0.487 5.027 4.350 0.315 0.000 0.270 311 E C -0.989 175.649 176.600 0.064 0.000 0.879 311 E CA -1.060 55.101 56.400 -0.399 0.000 0.756 311 E CB 1.936 31.529 29.700 -0.179 0.000 1.208 311 E HN 0.091 nan 8.360 nan 0.000 0.428 312 L N 3.022 124.441 121.223 0.327 0.000 2.276 312 L HA 0.359 4.888 4.340 0.315 0.000 0.286 312 L C -1.328 175.735 176.870 0.323 0.000 1.061 312 L CA -0.409 54.689 54.840 0.429 0.000 0.807 312 L CB 1.122 43.473 42.059 0.486 0.000 1.177 312 L HN 0.310 nan 8.230 nan 0.000 0.429 313 V N 5.120 125.202 119.914 0.280 0.000 2.417 313 V HA 0.744 5.053 4.120 0.315 0.000 0.291 313 V C 0.604 176.673 176.094 -0.042 0.000 1.024 313 V CA -0.292 62.074 62.300 0.109 0.000 0.861 313 V CB 1.166 33.014 31.823 0.042 0.000 0.985 313 V HN 0.926 nan 8.190 nan 0.000 0.436 314 G N 3.283 111.831 108.800 -0.421 0.000 2.416 314 G HA2 0.722 4.872 3.960 0.315 0.000 0.329 314 G HA3 0.722 4.872 3.960 0.315 0.000 0.329 314 G C -1.125 173.393 174.900 -0.636 0.000 1.173 314 G CA -0.337 43.987 45.100 -1.293 0.000 0.929 314 G HN 0.675 nan 8.290 nan 0.000 0.475 315 E N 1.015 120.879 120.200 -0.559 0.000 2.343 315 E HA 0.596 5.136 4.350 0.315 0.000 0.278 315 E C -1.463 175.032 176.600 -0.176 0.000 0.910 315 E CA -0.826 55.424 56.400 -0.249 0.000 0.757 315 E CB 2.297 31.911 29.700 -0.143 0.000 1.218 315 E HN 0.498 nan 8.360 nan 0.000 0.435 316 M N 2.784 122.335 119.600 -0.080 0.000 2.284 316 M HA 0.359 5.028 4.480 0.315 0.000 0.281 316 M C -1.845 174.469 176.300 0.024 0.000 1.083 316 M CA -0.228 55.062 55.300 -0.016 0.000 0.965 316 M CB 2.263 34.851 32.600 -0.019 0.000 1.717 316 M HN 0.430 nan 8.290 nan 0.000 0.479 317 T N 5.787 120.398 114.554 0.095 0.000 2.794 317 T HA 0.749 5.288 4.350 0.315 0.000 0.280 317 T C -0.800 173.946 174.700 0.077 0.000 0.987 317 T CA -0.470 61.701 62.100 0.118 0.000 0.993 317 T CB 0.925 69.919 68.868 0.211 0.000 0.939 317 T HN 0.576 nan 8.240 nan 0.000 0.449 318 L N 4.045 125.218 121.223 -0.083 0.000 2.393 318 L HA 0.514 5.044 4.340 0.315 0.000 0.260 318 L C -2.642 174.047 176.870 -0.302 0.000 1.002 318 L CA -2.867 51.862 54.840 -0.185 0.000 0.818 318 L CB 2.743 44.760 42.059 -0.070 0.000 1.369 318 L HN 0.346 nan 8.230 nan 0.000 0.412 319 P HA 0.229 nan 4.420 nan 0.000 0.282 319 P C -0.667 176.567 177.300 -0.110 0.000 1.262 319 P CA -0.247 62.696 63.100 -0.262 0.000 0.773 319 P CB 0.825 32.372 31.700 -0.255 0.000 0.879 320 M N 5.972 125.517 119.600 -0.091 0.000 2.720 320 M HA 0.314 4.984 4.480 0.315 0.000 0.250 320 M C -2.527 173.750 176.300 -0.039 0.000 1.280 320 M CA -2.424 52.845 55.300 -0.052 0.000 0.579 320 M CB 1.149 33.706 32.600 -0.071 0.000 1.469 320 M HN 0.003 nan 8.290 nan 0.000 0.416 321 P HA 0.158 nan 4.420 nan 0.000 0.220 321 P C -0.094 177.204 177.300 -0.004 0.000 1.806 321 P CA -0.004 63.084 63.100 -0.021 0.000 0.976 321 P CB -0.602 31.084 31.700 -0.024 0.000 1.952 322 V N -0.637 119.277 119.914 0.000 0.000 3.264 322 V HA 0.806 5.115 4.120 0.315 0.000 0.304 322 V C 0.161 176.271 176.094 0.026 0.000 1.086 322 V CA -0.933 61.379 62.300 0.020 0.000 1.090 322 V CB 0.692 32.527 31.823 0.020 0.000 1.112 322 V HN 0.366 nan 8.190 nan 0.000 0.472 323 A N 1.091 123.941 122.820 0.050 0.000 2.423 323 A HA 0.783 5.292 4.320 0.315 0.000 0.304 323 A C 0.501 178.138 177.584 0.087 0.000 1.104 323 A CA 0.013 52.078 52.037 0.048 0.000 0.757 323 A CB 1.803 20.821 19.000 0.030 0.000 1.313 323 A HN 1.595 nan 8.150 nan 0.000 0.423 324 T N -2.093 112.487 114.554 0.044 0.000 3.043 324 T HA 0.310 4.849 4.350 0.315 0.000 0.272 324 T C 0.081 174.715 174.700 -0.110 0.000 0.990 324 T CA -0.060 62.034 62.100 -0.010 0.000 0.897 324 T CB -0.023 68.865 68.868 0.033 0.000 1.111 324 T HN 0.395 nan 8.240 nan 0.000 0.529 325 K N 1.276 121.647 120.400 -0.048 0.000 2.397 325 K HA 0.782 5.291 4.320 0.315 0.000 0.253 325 K C -0.190 176.397 176.600 -0.021 0.000 0.932 325 K CA -0.478 55.783 56.287 -0.044 0.000 0.795 325 K CB 1.989 34.478 32.500 -0.018 0.000 1.159 325 K HN 0.402 nan 8.250 nan 0.000 0.424 326 G N -0.177 108.610 108.800 -0.021 0.000 2.340 326 G HA2 0.086 4.236 3.960 0.315 0.000 0.298 326 G HA3 0.086 4.236 3.960 0.315 0.000 0.298 326 G C 0.539 175.440 174.900 0.001 0.000 1.498 326 G CA -0.161 44.937 45.100 -0.002 0.000 0.847 326 G HN 0.340 nan 8.290 nan 0.000 0.594 327 S N 0.021 115.726 115.700 0.009 0.000 2.365 327 S HA -0.165 4.495 4.470 0.315 0.000 0.225 327 S C 2.341 176.953 174.600 0.021 0.000 1.039 327 S CA 2.491 60.699 58.200 0.013 0.000 1.033 327 S CB -0.543 62.665 63.200 0.012 0.000 0.887 327 S HN 0.746 nan 8.310 nan 0.000 0.447 328 S N 1.719 117.439 115.700 0.034 0.000 2.382 328 S HA 0.095 4.754 4.470 0.315 0.000 0.228 328 S C 1.769 176.404 174.600 0.057 0.000 1.027 328 S CA 1.335 59.569 58.200 0.056 0.000 0.991 328 S CB -0.559 62.689 63.200 0.081 0.000 0.823 328 S HN 0.547 nan 8.310 nan 0.000 0.469 329 I N 0.923 121.514 120.570 0.035 0.000 2.252 329 I HA -0.105 4.254 4.170 0.315 0.000 0.245 329 I C 2.581 178.685 176.117 -0.021 0.000 1.102 329 I CA 1.172 62.467 61.300 -0.008 0.000 1.385 329 I CB -0.605 37.324 38.000 -0.117 0.000 1.064 329 I HN 0.343 nan 8.210 nan 0.000 0.414 330 G N 0.472 109.264 108.800 -0.013 0.000 2.421 330 G HA2 -0.074 4.075 3.960 0.315 0.000 0.217 330 G HA3 -0.074 4.075 3.960 0.315 0.000 0.217 330 G C 1.642 176.547 174.900 0.009 0.000 1.143 330 G CA 0.447 45.543 45.100 -0.007 0.000 0.784 330 G HN 0.266 nan 8.290 nan 0.000 0.541 331 L N -0.535 120.700 121.223 0.020 0.000 2.388 331 L HA 0.256 4.785 4.340 0.315 0.000 0.209 331 L C 0.731 177.620 176.870 0.032 0.000 1.061 331 L CA -0.206 54.649 54.840 0.024 0.000 0.834 331 L CB 0.062 42.136 42.059 0.025 0.000 1.029 331 L HN 0.020 nan 8.230 nan 0.000 0.473 332 N N 1.512 120.238 118.700 0.043 0.000 2.401 332 N HA 0.069 4.998 4.740 0.315 0.000 0.255 332 N C -1.750 173.785 175.510 0.041 0.000 1.110 332 N CA -1.667 51.411 53.050 0.048 0.000 0.949 332 N CB 1.410 39.939 38.487 0.069 0.000 1.110 332 N HN -0.059 nan 8.380 nan 0.000 0.490 333 P HA -0.125 nan 4.420 nan 0.000 0.220 333 P C 1.026 178.330 177.300 0.006 0.000 1.148 333 P CA 0.874 63.983 63.100 0.016 0.000 0.803 333 P CB 0.544 32.247 31.700 0.006 0.000 0.782 334 R N 0.145 120.633 120.500 -0.020 0.000 2.161 334 R HA 0.030 4.559 4.340 0.315 0.000 0.213 334 R C 2.029 178.345 176.300 0.027 0.000 1.055 334 R CA 0.758 56.809 56.100 -0.083 0.000 0.996 334 R CB -1.393 28.772 30.300 -0.224 0.000 0.901 334 R HN -0.040 nan 8.270 nan 0.000 0.456 335 V N 0.545 120.516 119.914 0.094 0.000 2.307 335 V HA -0.158 4.151 4.120 0.315 0.000 0.245 335 V C 2.278 178.524 176.094 0.252 0.000 1.045 335 V CA 1.870 64.285 62.300 0.191 0.000 1.024 335 V CB -0.855 31.078 31.823 0.183 0.000 0.651 335 V HN 0.472 nan 8.190 nan 0.000 0.449 336 A N -0.333 122.578 122.820 0.151 0.000 1.908 336 A HA -0.249 4.260 4.320 0.315 0.000 0.218 336 A C 2.258 179.934 177.584 0.153 0.000 1.181 336 A CA 2.285 54.399 52.037 0.129 0.000 0.627 336 A CB -0.617 18.421 19.000 0.062 0.000 0.818 336 A HN 0.513 nan 8.150 nan 0.000 0.445 337 L N -0.418 120.876 121.223 0.117 0.000 2.017 337 L HA -0.168 4.361 4.340 0.315 0.000 0.208 337 L C 2.644 179.614 176.870 0.168 0.000 1.073 337 L CA 2.023 56.932 54.840 0.115 0.000 0.745 337 L CB -0.252 41.841 42.059 0.057 0.000 0.894 337 L HN 0.347 nan 8.230 nan 0.000 0.432 338 S N -1.094 114.726 115.700 0.200 0.000 2.370 338 S HA -0.222 4.437 4.470 0.315 0.000 0.226 338 S C 1.810 176.456 174.600 0.075 0.000 1.033 338 S CA 1.213 59.523 58.200 0.183 0.000 1.011 338 S CB -0.617 62.691 63.200 0.180 0.000 0.852 338 S HN 0.573 nan 8.310 nan 0.000 0.457 339 H N 1.013 120.144 119.070 0.101 0.000 2.357 339 H HA -0.046 4.697 4.556 0.311 0.000 0.301 339 H C 1.754 177.131 175.328 0.083 0.000 1.082 339 H CA 1.535 57.630 56.048 0.078 0.000 1.342 339 H CB -0.322 29.477 29.762 0.062 0.000 1.389 339 H HN 0.342 nan 8.280 nan 0.000 0.511 340 D N 0.845 121.365 120.400 0.199 0.000 2.117 340 D HA -0.126 4.703 4.640 0.315 0.000 0.197 340 D C 2.338 178.716 176.300 0.130 0.000 0.987 340 D CA 0.387 54.472 54.000 0.141 0.000 0.829 340 D CB -0.513 40.355 40.800 0.114 0.000 0.961 340 D HN 0.160 nan 8.370 nan 0.000 0.460 341 L N 0.374 121.678 121.223 0.136 0.000 2.081 341 L HA -0.118 4.411 4.340 0.315 0.000 0.212 341 L C 1.826 178.780 176.870 0.139 0.000 1.080 341 L CA 1.479 56.400 54.840 0.135 0.000 0.754 341 L CB -0.322 41.828 42.059 0.152 0.000 0.893 341 L HN 0.039 nan 8.230 nan 0.000 0.433 342 L N -0.603 120.701 121.223 0.134 0.000 2.599 342 L HA 0.215 4.745 4.340 0.315 0.000 0.230 342 L C 1.381 178.401 176.870 0.250 0.000 1.141 342 L CA 0.528 55.479 54.840 0.186 0.000 0.877 342 L CB -0.579 41.505 42.059 0.043 0.000 1.009 342 L HN 0.566 nan 8.230 nan 0.000 0.447 343 G N 0.463 109.367 108.800 0.173 0.000 2.137 343 G HA2 -0.322 3.827 3.960 0.315 0.000 0.237 343 G HA3 -0.322 3.827 3.960 0.315 0.000 0.237 343 G C 0.232 175.214 174.900 0.138 0.000 1.002 343 G CA 0.091 45.278 45.100 0.145 0.000 0.702 343 G HN 0.574 nan 8.290 nan 0.000 0.515 344 N N -0.820 117.968 118.700 0.145 0.000 2.714 344 N HA -0.138 4.791 4.740 0.315 0.000 0.253 344 N C -1.627 173.962 175.510 0.131 0.000 1.024 344 N CA 0.891 54.030 53.050 0.147 0.000 0.726 344 N CB -0.742 37.811 38.487 0.110 0.000 0.908 344 N HN 0.674 nan 8.380 nan 0.000 0.542 345 P HA 0.038 nan 4.420 nan 0.000 0.268 345 P C 0.266 177.614 177.300 0.080 0.000 1.208 345 P CA -0.139 63.016 63.100 0.092 0.000 0.777 345 P CB 0.665 32.377 31.700 0.020 0.000 0.875 346 S N 0.604 116.337 115.700 0.055 0.000 2.596 346 S HA 0.264 4.923 4.470 0.315 0.000 0.260 346 S C 1.574 176.193 174.600 0.031 0.000 1.336 346 S CA -0.041 58.184 58.200 0.041 0.000 0.993 346 S CB 0.151 63.367 63.200 0.027 0.000 0.923 346 S HN 0.577 nan 8.310 nan 0.000 0.567 347 A N 1.275 124.111 122.820 0.027 0.000 1.902 347 A HA -0.100 4.409 4.320 0.315 0.000 0.217 347 A C 2.392 179.969 177.584 -0.011 0.000 1.181 347 A CA 1.481 53.528 52.037 0.018 0.000 0.623 347 A CB -0.811 18.199 19.000 0.017 0.000 0.818 347 A HN 0.893 nan 8.150 nan 0.000 0.443 348 R N -0.442 120.049 120.500 -0.015 0.000 2.091 348 R HA -0.168 4.361 4.340 0.315 0.000 0.238 348 R C 2.182 178.454 176.300 -0.047 0.000 1.136 348 R CA 1.819 57.900 56.100 -0.032 0.000 0.959 348 R CB -0.325 29.960 30.300 -0.025 0.000 0.856 348 R HN 0.705 nan 8.270 nan 0.000 0.437 349 E N 0.344 120.523 120.200 -0.034 0.000 2.072 349 E HA -0.197 4.342 4.350 0.315 0.000 0.191 349 E C 1.926 178.453 176.600 -0.122 0.000 0.985 349 E CA 0.884 57.254 56.400 -0.050 0.000 0.801 349 E CB -0.107 29.592 29.700 -0.002 0.000 0.750 349 E HN 0.093 nan 8.360 nan 0.000 0.452 350 L N 1.165 122.326 121.223 -0.104 0.000 2.042 350 L HA -0.154 4.375 4.340 0.315 0.000 0.210 350 L C 2.206 178.992 176.870 -0.140 0.000 1.076 350 L CA 2.088 56.844 54.840 -0.140 0.000 0.749 350 L CB -0.747 41.271 42.059 -0.068 0.000 0.893 350 L HN 0.052 nan 8.230 nan 0.000 0.432 351 A N -1.099 121.661 122.820 -0.100 0.000 1.908 351 A HA -0.290 4.219 4.320 0.315 0.000 0.218 351 A C 2.190 179.693 177.584 -0.135 0.000 1.181 351 A CA 2.009 53.985 52.037 -0.102 0.000 0.627 351 A CB -0.623 18.330 19.000 -0.079 0.000 0.818 351 A HN 0.682 nan 8.150 nan 0.000 0.445 352 Q N -0.652 119.065 119.800 -0.138 0.000 2.119 352 Q HA -0.083 4.447 4.340 0.315 0.000 0.201 352 Q C 2.021 177.899 176.000 -0.203 0.000 0.972 352 Q CA 1.455 57.168 55.803 -0.151 0.000 0.847 352 Q CB -0.319 28.353 28.738 -0.110 0.000 0.903 352 Q HN 0.757 nan 8.270 nan 0.000 0.433 353 I N 0.415 120.839 120.570 -0.243 0.000 2.179 353 I HA -0.293 4.067 4.170 0.315 0.000 0.242 353 I C 2.128 178.084 176.117 -0.269 0.000 1.088 353 I CA 1.178 62.294 61.300 -0.305 0.000 1.357 353 I CB -0.235 37.501 38.000 -0.439 0.000 1.051 353 I HN 0.198 nan 8.210 nan 0.000 0.409 354 I N -0.016 120.421 120.570 -0.221 0.000 2.179 354 I HA -0.244 4.115 4.170 0.315 0.000 0.242 354 I C 2.490 178.470 176.117 -0.229 0.000 1.088 354 I CA 1.175 62.360 61.300 -0.193 0.000 1.357 354 I CB -0.389 37.523 38.000 -0.147 0.000 1.051 354 I HN 0.018 nan 8.210 nan 0.000 0.409 355 V N 0.211 119.988 119.914 -0.228 0.000 2.407 355 V HA -0.258 4.051 4.120 0.315 0.000 0.248 355 V C 2.516 178.413 176.094 -0.329 0.000 1.055 355 V CA 2.087 64.245 62.300 -0.236 0.000 1.049 355 V CB -0.700 31.014 31.823 -0.181 0.000 0.662 355 V HN 0.375 nan 8.190 nan 0.000 0.455 356 S N -0.002 115.414 115.700 -0.473 0.000 2.356 356 S HA -0.128 4.531 4.470 0.315 0.000 0.223 356 S C 1.990 176.100 174.600 -0.817 0.000 1.032 356 S CA 1.324 58.931 58.200 -0.989 0.000 1.005 356 S CB -0.313 62.211 63.200 -1.127 0.000 0.867 356 S HN 0.368 nan 8.310 nan 0.000 0.449 357 I N 2.012 122.327 120.570 -0.425 0.000 2.151 357 I HA -0.179 4.181 4.170 0.315 0.000 0.243 357 I C 2.659 178.715 176.117 -0.102 0.000 1.080 357 I CA 1.645 62.841 61.300 -0.173 0.000 1.339 357 I CB -1.957 36.006 38.000 -0.062 0.000 1.039 357 I HN 0.372 nan 8.210 nan 0.000 0.409 358 G N 0.450 109.145 108.800 -0.174 0.000 2.440 358 G HA2 -0.261 3.888 3.960 0.315 0.000 0.218 358 G HA3 -0.261 3.888 3.960 0.315 0.000 0.218 358 G C 1.725 176.606 174.900 -0.031 0.000 1.154 358 G CA 0.643 45.651 45.100 -0.154 0.000 0.767 358 G HN 0.323 nan 8.290 nan 0.000 0.552 359 L N 1.235 122.437 121.223 -0.034 0.000 2.056 359 L HA 0.243 4.773 4.340 0.315 0.000 0.207 359 L C 3.094 180.203 176.870 0.399 0.000 1.078 359 L CA 1.872 56.813 54.840 0.168 0.000 0.749 359 L CB -0.750 41.371 42.059 0.104 0.000 0.901 359 L HN 0.242 nan 8.230 nan 0.000 0.433 360 A N -1.061 121.954 122.820 0.324 0.000 1.883 360 A HA -0.306 4.203 4.320 0.315 0.000 0.217 360 A C 2.276 180.070 177.584 0.349 0.000 1.186 360 A CA 1.911 54.214 52.037 0.443 0.000 0.624 360 A CB -0.752 18.467 19.000 0.365 0.000 0.822 360 A HN 0.529 nan 8.150 nan 0.000 0.444 361 Q N 0.232 120.163 119.800 0.218 0.000 2.061 361 Q HA -0.195 4.334 4.340 0.315 0.000 0.204 361 Q C 1.999 178.086 176.000 0.145 0.000 0.984 361 Q CA 2.163 58.065 55.803 0.166 0.000 0.846 361 Q CB -0.480 28.325 28.738 0.111 0.000 0.902 361 Q HN 0.807 nan 8.270 nan 0.000 0.421 362 N N -1.162 117.639 118.700 0.167 0.000 2.069 362 N HA -0.209 4.721 4.740 0.315 0.000 0.191 362 N C 1.742 177.338 175.510 0.143 0.000 1.031 362 N CA 1.323 54.457 53.050 0.140 0.000 0.852 362 N CB -0.270 38.367 38.487 0.250 0.000 1.018 362 N HN 0.329 nan 8.380 nan 0.000 0.423 363 F N 1.796 121.834 119.950 0.148 0.000 2.095 363 F HA -0.152 4.564 4.527 0.314 0.000 0.298 363 F C 2.337 178.087 175.800 -0.083 0.000 1.104 363 F CA 1.701 59.636 58.000 -0.108 0.000 1.232 363 F CB -0.742 38.294 39.000 0.061 0.000 0.987 363 F HN 0.095 nan 8.300 nan 0.000 0.475 364 A N 0.500 123.265 122.820 -0.092 0.000 1.902 364 A HA -0.038 4.471 4.320 0.315 0.000 0.217 364 A C 2.450 179.934 177.584 -0.168 0.000 1.181 364 A CA 1.927 53.887 52.037 -0.128 0.000 0.623 364 A CB -1.627 17.449 19.000 0.127 0.000 0.818 364 A HN 0.564 nan 8.150 nan 0.000 0.443 365 A N -0.151 122.610 122.820 -0.100 0.000 1.877 365 A HA -0.063 4.446 4.320 0.315 0.000 0.216 365 A C 2.192 179.693 177.584 -0.139 0.000 1.186 365 A CA 1.559 53.543 52.037 -0.089 0.000 0.620 365 A CB -0.634 18.337 19.000 -0.048 0.000 0.822 365 A HN 0.476 nan 8.150 nan 0.000 0.443 366 L N -0.864 120.235 121.223 -0.206 0.000 2.027 366 L HA -0.190 4.340 4.340 0.315 0.000 0.206 366 L C 2.662 179.370 176.870 -0.271 0.000 1.074 366 L CA 1.970 56.677 54.840 -0.221 0.000 0.745 366 L CB -0.549 41.326 42.059 -0.307 0.000 0.898 366 L HN 0.474 nan 8.230 nan 0.000 0.433 367 K N 0.500 120.640 120.400 -0.433 0.000 2.032 367 K HA -0.201 4.308 4.320 0.315 0.000 0.209 367 K C 2.144 178.603 176.600 -0.235 0.000 1.048 367 K CA 1.536 57.583 56.287 -0.399 0.000 0.927 367 K CB -0.116 32.009 32.500 -0.624 0.000 0.712 367 K HN 0.260 nan 8.250 nan 0.000 0.441 368 A N 0.786 123.480 122.820 -0.209 0.000 1.933 368 A HA -0.131 4.378 4.320 0.315 0.000 0.218 368 A C 1.988 179.508 177.584 -0.107 0.000 1.175 368 A CA 1.121 53.070 52.037 -0.147 0.000 0.628 368 A CB -0.492 18.430 19.000 -0.129 0.000 0.814 368 A HN 0.336 nan 8.150 nan 0.000 0.444 369 L N 0.017 121.180 121.223 -0.099 0.000 2.141 369 L HA -0.085 4.445 4.340 0.315 0.000 0.209 369 L C 2.281 179.114 176.870 -0.062 0.000 1.094 369 L CA 2.075 56.879 54.840 -0.060 0.000 0.763 369 L CB -0.157 41.884 42.059 -0.031 0.000 0.908 369 L HN 0.413 nan 8.230 nan 0.000 0.437 370 V N -3.673 116.191 119.914 -0.083 0.000 3.647 370 V HA 0.246 4.556 4.120 0.315 0.000 0.279 370 V C 1.002 177.046 176.094 -0.083 0.000 1.314 370 V CA 0.153 62.406 62.300 -0.078 0.000 1.125 370 V CB -0.913 30.862 31.823 -0.081 0.000 0.907 370 V HN 0.408 nan 8.190 nan 0.000 0.434 371 S N 1.261 116.908 115.700 -0.087 0.000 2.580 371 S HA 0.314 4.973 4.470 0.315 0.000 0.274 371 S C 0.947 175.503 174.600 -0.073 0.000 1.329 371 S CA 0.479 58.631 58.200 -0.080 0.000 1.036 371 S CB 1.176 64.325 63.200 -0.084 0.000 0.919 371 S HN 0.764 nan 8.310 nan 0.000 0.515 372 T N -1.307 113.204 114.554 -0.072 0.000 3.044 372 T HA 0.348 4.887 4.350 0.315 0.000 0.260 372 T C 0.790 175.446 174.700 -0.074 0.000 1.019 372 T CA 0.053 62.105 62.100 -0.080 0.000 0.921 372 T CB -0.207 68.605 68.868 -0.094 0.000 1.053 372 T HN 0.888 nan 8.240 nan 0.000 0.533 373 G N 1.624 110.390 108.800 -0.057 0.000 2.393 373 G HA2 0.624 4.773 3.960 0.315 0.000 0.311 373 G HA3 0.624 4.773 3.960 0.315 0.000 0.311 373 G C -0.571 174.315 174.900 -0.024 0.000 1.067 373 G CA -0.553 44.523 45.100 -0.039 0.000 1.000 373 G HN 0.485 nan 8.290 nan 0.000 0.422 374 I N 0.330 120.900 120.570 -0.001 0.000 3.206 374 I HA 0.332 4.691 4.170 0.315 0.000 0.313 374 I C 0.249 176.401 176.117 0.058 0.000 1.103 374 I CA -1.141 60.183 61.300 0.040 0.000 0.985 374 I CB 1.774 39.815 38.000 0.069 0.000 1.240 374 I HN 0.344 nan 8.210 nan 0.000 0.464 375 Q N 1.147 120.993 119.800 0.077 0.000 2.479 375 Q HA -0.025 4.505 4.340 0.315 0.000 0.267 375 Q C 0.690 176.689 176.000 -0.001 0.000 1.071 375 Q CA 0.166 55.973 55.803 0.006 0.000 0.935 375 Q CB 0.525 29.221 28.738 -0.071 0.000 1.295 375 Q HN 0.511 nan 8.270 nan 0.000 0.476 376 Q N 1.370 121.158 119.800 -0.020 0.000 2.135 376 Q HA -0.191 4.338 4.340 0.315 0.000 0.204 376 Q C 1.836 177.823 176.000 -0.022 0.000 0.981 376 Q CA 1.709 57.511 55.803 -0.001 0.000 0.856 376 Q CB -0.340 28.392 28.738 -0.009 0.000 0.902 376 Q HN 0.970 nan 8.270 nan 0.000 0.425 377 G N -0.689 108.045 108.800 -0.110 0.000 2.442 377 G HA2 -0.273 3.877 3.960 0.315 0.000 0.219 377 G HA3 -0.273 3.877 3.960 0.315 0.000 0.219 377 G C 0.753 175.598 174.900 -0.092 0.000 1.141 377 G CA 1.262 46.272 45.100 -0.150 0.000 0.763 377 G HN 0.548 nan 8.290 nan 0.000 0.554 378 H N -1.003 118.085 119.070 0.030 0.000 2.512 378 H HA 0.188 4.932 4.556 0.315 0.000 0.279 378 H C 2.593 177.960 175.328 0.065 0.000 0.999 378 H CA 0.250 56.319 56.048 0.035 0.000 1.283 378 H CB 0.200 29.973 29.762 0.018 0.000 1.421 378 H HN 0.170 nan 8.280 nan 0.000 0.554 379 M N 0.818 120.527 119.600 0.182 0.000 2.099 379 M HA -0.116 4.554 4.480 0.315 0.000 0.262 379 M C 1.879 178.307 176.300 0.214 0.000 1.067 379 M CA 1.473 56.914 55.300 0.234 0.000 1.124 379 M CB -0.592 32.143 32.600 0.226 0.000 1.353 379 M HN 0.183 nan 8.290 nan 0.000 0.410 380 K N -0.051 120.418 120.400 0.114 0.000 2.152 380 K HA -0.169 4.340 4.320 0.315 0.000 0.206 380 K C 1.993 178.640 176.600 0.078 0.000 1.048 380 K CA 0.990 57.315 56.287 0.063 0.000 0.933 380 K CB -0.266 32.251 32.500 0.027 0.000 0.721 380 K HN 0.105 nan 8.250 nan 0.000 0.447 381 L N 1.352 122.640 121.223 0.108 0.000 2.068 381 L HA -0.126 4.403 4.340 0.315 0.000 0.204 381 L C 2.219 179.157 176.870 0.112 0.000 1.076 381 L CA 1.597 56.500 54.840 0.106 0.000 0.753 381 L CB -0.199 41.944 42.059 0.140 0.000 0.910 381 L HN 0.124 nan 8.230 nan 0.000 0.439 382 Q N -1.134 118.757 119.800 0.151 0.000 2.119 382 Q HA -0.115 4.415 4.340 0.315 0.000 0.201 382 Q C 2.171 178.308 176.000 0.228 0.000 0.972 382 Q CA 1.302 57.200 55.803 0.160 0.000 0.847 382 Q CB -0.201 28.624 28.738 0.144 0.000 0.903 382 Q HN 0.622 nan 8.270 nan 0.000 0.433 383 A N 1.407 124.390 122.820 0.272 0.000 1.969 383 A HA -0.198 4.311 4.320 0.315 0.000 0.218 383 A C 1.990 179.616 177.584 0.070 0.000 1.169 383 A CA 1.446 53.579 52.037 0.160 0.000 0.635 383 A CB -0.313 18.630 19.000 -0.095 0.000 0.810 383 A HN 0.191 nan 8.150 nan 0.000 0.445 384 K N -0.206 120.232 120.400 0.063 0.000 2.057 384 K HA -0.092 4.417 4.320 0.315 0.000 0.206 384 K C 2.191 178.819 176.600 0.046 0.000 1.050 384 K CA 1.511 57.822 56.287 0.040 0.000 0.935 384 K CB -0.169 32.352 32.500 0.036 0.000 0.715 384 K HN 0.403 nan 8.250 nan 0.000 0.439 385 S N 1.164 116.900 115.700 0.060 0.000 2.356 385 S HA -0.093 4.566 4.470 0.315 0.000 0.223 385 S C 1.816 176.447 174.600 0.052 0.000 1.032 385 S CA 1.224 59.454 58.200 0.050 0.000 1.005 385 S CB -0.212 63.017 63.200 0.049 0.000 0.867 385 S HN 0.252 nan 8.310 nan 0.000 0.449 386 L N 1.076 122.346 121.223 0.078 0.000 2.093 386 L HA -0.106 4.423 4.340 0.315 0.000 0.208 386 L C 2.737 179.640 176.870 0.054 0.000 1.085 386 L CA 1.023 55.910 54.840 0.078 0.000 0.755 386 L CB -0.699 41.442 42.059 0.137 0.000 0.904 386 L HN 0.301 nan 8.230 nan 0.000 0.435 387 A N 0.439 123.287 122.820 0.047 0.000 1.865 387 A HA -0.195 4.314 4.320 0.315 0.000 0.217 387 A C 2.251 179.850 177.584 0.025 0.000 1.191 387 A CA 1.636 53.692 52.037 0.032 0.000 0.623 387 A CB -0.815 18.197 19.000 0.021 0.000 0.826 387 A HN 0.342 nan 8.150 nan 0.000 0.444 388 L N -1.248 119.989 121.223 0.023 0.000 2.083 388 L HA -0.152 4.377 4.340 0.315 0.000 0.209 388 L C 2.484 179.364 176.870 0.016 0.000 1.083 388 L CA 0.843 55.694 54.840 0.018 0.000 0.752 388 L CB -0.393 41.676 42.059 0.017 0.000 0.899 388 L HN 0.404 nan 8.230 nan 0.000 0.433 389 L N -0.172 121.063 121.223 0.020 0.000 2.141 389 L HA -0.089 4.440 4.340 0.315 0.000 0.209 389 L C 2.527 179.405 176.870 0.013 0.000 1.094 389 L CA 1.751 56.600 54.840 0.016 0.000 0.763 389 L CB -0.628 41.442 42.059 0.019 0.000 0.908 389 L HN 0.151 nan 8.230 nan 0.000 0.437 390 A N -1.215 121.615 122.820 0.016 0.000 2.066 390 A HA 0.310 4.819 4.320 0.315 0.000 0.218 390 A C 1.706 179.296 177.584 0.010 0.000 1.157 390 A CA 1.006 53.050 52.037 0.012 0.000 0.670 390 A CB -0.603 18.407 19.000 0.016 0.000 0.804 390 A HN 0.738 nan 8.150 nan 0.000 0.453 391 G N -2.669 106.137 108.800 0.011 0.000 2.151 391 G HA2 0.272 4.421 3.960 0.315 0.000 0.140 391 G HA3 0.272 4.421 3.960 0.315 0.000 0.140 391 G C 0.215 175.120 174.900 0.010 0.000 1.020 391 G CA 0.023 45.129 45.100 0.009 0.000 0.688 391 G HN 1.353 nan 8.290 nan 0.000 0.500 392 A N 0.538 123.365 122.820 0.012 0.000 2.425 392 A HA 0.753 5.263 4.320 0.315 0.000 0.249 392 A C 1.103 178.692 177.584 0.008 0.000 1.084 392 A CA 0.909 52.952 52.037 0.011 0.000 0.781 392 A CB 0.393 19.401 19.000 0.013 0.000 1.019 392 A HN 1.908 nan 8.150 nan 0.000 0.490 393 S N 1.324 117.028 115.700 0.006 0.000 2.686 393 S HA 0.282 4.941 4.470 0.315 0.000 0.270 393 S C 0.790 175.392 174.600 0.003 0.000 1.194 393 S CA 0.048 58.250 58.200 0.004 0.000 0.990 393 S CB 0.493 63.695 63.200 0.003 0.000 1.029 393 S HN 0.715 nan 8.310 nan 0.000 0.560 394 E N 0.904 121.105 120.200 0.002 0.000 2.065 394 E HA -0.213 4.327 4.350 0.315 0.000 0.201 394 E C 2.254 178.854 176.600 -0.001 0.000 1.016 394 E CA 1.908 58.308 56.400 0.001 0.000 0.818 394 E CB -0.384 29.316 29.700 0.001 0.000 0.749 394 E HN 0.828 nan 8.360 nan 0.000 0.453 395 S N 0.334 116.033 115.700 -0.002 0.000 2.453 395 S HA -0.098 4.561 4.470 0.315 0.000 0.231 395 S C 1.578 176.175 174.600 -0.005 0.000 1.005 395 S CA 0.796 58.994 58.200 -0.004 0.000 0.949 395 S CB -0.045 63.152 63.200 -0.004 0.000 0.774 395 S HN 0.218 nan 8.310 nan 0.000 0.510 396 E N 0.677 120.875 120.200 -0.003 0.000 2.442 396 E HA 0.090 4.629 4.350 0.315 0.000 0.195 396 E C 1.712 178.310 176.600 -0.003 0.000 1.030 396 E CA 0.304 56.702 56.400 -0.002 0.000 0.869 396 E CB -0.008 29.694 29.700 0.003 0.000 0.857 396 E HN 0.379 nan 8.360 nan 0.000 0.505 397 V N 1.532 121.444 119.914 -0.003 0.000 2.237 397 V HA -0.293 4.016 4.120 0.315 0.000 0.245 397 V C 2.401 178.487 176.094 -0.014 0.000 1.046 397 V CA 2.087 64.385 62.300 -0.004 0.000 1.007 397 V CB -0.744 31.078 31.823 -0.000 0.000 0.638 397 V HN 0.333 nan 8.190 nan 0.000 0.445 398 A N 0.596 123.406 122.820 -0.016 0.000 1.883 398 A HA -0.132 4.377 4.320 0.315 0.000 0.217 398 A C 0.622 178.184 177.584 -0.037 0.000 1.186 398 A CA 2.219 54.241 52.037 -0.024 0.000 0.624 398 A CB -1.959 17.029 19.000 -0.021 0.000 0.822 398 A HN 0.575 nan 8.150 nan 0.000 0.444 399 P HA -0.076 nan 4.420 nan 0.000 0.217 399 P C 1.464 178.723 177.300 -0.068 0.000 1.151 399 P CA 0.514 63.583 63.100 -0.052 0.000 0.828 399 P CB -0.031 31.644 31.700 -0.042 0.000 0.788 400 L N -0.830 120.367 121.223 -0.044 0.000 2.093 400 L HA -0.105 4.424 4.340 0.315 0.000 0.208 400 L C 2.262 179.094 176.870 -0.065 0.000 1.085 400 L CA 1.565 56.386 54.840 -0.033 0.000 0.755 400 L CB -1.070 40.993 42.059 0.008 0.000 0.904 400 L HN -0.194 nan 8.230 nan 0.000 0.435 401 V N -0.797 119.074 119.914 -0.070 0.000 2.307 401 V HA -0.279 4.030 4.120 0.315 0.000 0.245 401 V C 2.427 178.441 176.094 -0.134 0.000 1.045 401 V CA 1.724 63.962 62.300 -0.102 0.000 1.024 401 V CB -0.544 31.243 31.823 -0.061 0.000 0.651 401 V HN 0.459 nan 8.190 nan 0.000 0.449 402 E N -0.236 119.899 120.200 -0.108 0.000 2.097 402 E HA -0.302 4.237 4.350 0.315 0.000 0.196 402 E C 2.456 178.964 176.600 -0.154 0.000 1.000 402 E CA 1.668 58.001 56.400 -0.112 0.000 0.804 402 E CB -0.153 29.492 29.700 -0.092 0.000 0.740 402 E HN 0.433 nan 8.360 nan 0.000 0.454 403 R N 0.328 120.704 120.500 -0.207 0.000 2.093 403 R HA -0.030 4.499 4.340 0.315 0.000 0.224 403 R C 2.406 178.543 176.300 -0.272 0.000 1.101 403 R CA 0.455 56.364 56.100 -0.318 0.000 0.979 403 R CB 0.015 29.985 30.300 -0.550 0.000 0.877 403 R HN 0.126 nan 8.270 nan 0.000 0.441 404 L N 0.985 122.065 121.223 -0.237 0.000 2.093 404 L HA -0.149 4.380 4.340 0.315 0.000 0.208 404 L C 2.342 178.853 176.870 -0.599 0.000 1.085 404 L CA 1.214 55.814 54.840 -0.400 0.000 0.755 404 L CB -0.347 41.350 42.059 -0.603 0.000 0.904 404 L HN 0.337 nan 8.230 nan 0.000 0.435 405 I N -3.693 116.650 120.570 -0.377 0.000 2.676 405 I HA -0.063 4.296 4.170 0.315 0.000 0.259 405 I C 2.658 178.745 176.117 -0.050 0.000 1.194 405 I CA 1.280 62.478 61.300 -0.170 0.000 1.473 405 I CB -0.731 37.218 38.000 -0.085 0.000 1.096 405 I HN 0.137 nan 8.210 nan 0.000 0.443 406 S N 0.896 116.550 115.700 -0.077 0.000 2.423 406 S HA -0.092 4.568 4.470 0.315 0.000 0.231 406 S C 0.920 175.531 174.600 0.019 0.000 1.014 406 S CA 1.059 59.237 58.200 -0.036 0.000 0.965 406 S CB -0.616 62.540 63.200 -0.074 0.000 0.785 406 S HN 0.441 nan 8.310 nan 0.000 0.495 407 D N 0.378 120.809 120.400 0.052 0.000 2.357 407 D HA 0.514 5.343 4.640 0.315 0.000 0.242 407 D C 1.465 177.880 176.300 0.192 0.000 1.153 407 D CA 0.533 54.620 54.000 0.143 0.000 0.918 407 D CB 1.070 42.008 40.800 0.230 0.000 1.181 407 D HN 0.252 nan 8.370 nan 0.000 0.435 408 K N 0.596 121.092 120.400 0.160 0.000 2.031 408 K HA 0.017 4.526 4.320 0.315 0.000 0.205 408 K C 1.207 177.899 176.600 0.153 0.000 1.049 408 K CA 1.335 57.701 56.287 0.132 0.000 0.939 408 K CB -0.277 32.270 32.500 0.079 0.000 0.717 408 K HN 0.437 nan 8.250 nan 0.000 0.438 409 T N -0.657 113.993 114.554 0.160 0.000 2.906 409 T HA 0.664 5.203 4.350 0.315 0.000 0.295 409 T C -1.651 173.171 174.700 0.202 0.000 1.061 409 T CA -0.498 61.639 62.100 0.063 0.000 1.000 409 T CB 0.743 69.596 68.868 -0.025 0.000 1.103 409 T HN 0.680 nan 8.240 nan 0.000 0.486 410 F N 2.586 122.542 119.950 0.010 0.000 2.650 410 F HA 0.696 5.412 4.527 0.315 0.000 0.310 410 F C -0.730 175.062 175.800 -0.014 0.000 1.112 410 F CA -1.157 56.843 58.000 0.000 0.000 0.986 410 F CB 0.881 39.901 39.000 0.032 0.000 1.285 410 F HN 0.623 nan 8.300 nan 0.000 0.440 411 N N 2.262 121.036 118.700 0.122 0.000 3.201 411 N HA 0.332 5.261 4.740 0.315 0.000 0.344 411 N C 0.064 175.621 175.510 0.077 0.000 1.465 411 N CA -0.700 52.380 53.050 0.050 0.000 0.731 411 N CB 0.741 39.220 38.487 -0.014 0.000 1.677 411 N HN 0.824 nan 8.380 nan 0.000 0.631 412 L N 0.768 122.010 121.223 0.032 0.000 2.046 412 L HA 0.015 4.544 4.340 0.315 0.000 0.208 412 L C 2.055 178.919 176.870 -0.010 0.000 1.077 412 L CA 1.902 56.754 54.840 0.021 0.000 0.747 412 L CB -0.891 41.172 42.059 0.008 0.000 0.896 412 L HN 0.658 nan 8.230 nan 0.000 0.432 413 E N -1.229 118.955 120.200 -0.027 0.000 2.160 413 E HA -0.206 4.334 4.350 0.315 0.000 0.195 413 E C 1.846 178.379 176.600 -0.112 0.000 0.991 413 E CA 1.708 58.075 56.400 -0.055 0.000 0.810 413 E CB -0.170 29.502 29.700 -0.048 0.000 0.742 413 E HN 0.602 nan 8.360 nan 0.000 0.466 414 T N 0.626 115.102 114.554 -0.129 0.000 2.777 414 T HA -0.089 4.450 4.350 0.315 0.000 0.266 414 T C 2.038 176.504 174.700 -0.391 0.000 1.040 414 T CA 1.084 62.999 62.100 -0.309 0.000 1.141 414 T CB -0.148 68.614 68.868 -0.177 0.000 0.868 414 T HN 0.227 nan 8.240 nan 0.000 0.444 415 A N 1.396 124.142 122.820 -0.124 0.000 1.969 415 A HA -0.098 4.411 4.320 0.315 0.000 0.218 415 A C 2.311 179.883 177.584 -0.020 0.000 1.169 415 A CA 1.197 53.219 52.037 -0.024 0.000 0.635 415 A CB -0.569 18.453 19.000 0.038 0.000 0.810 415 A HN 0.516 nan 8.150 nan 0.000 0.445 416 Q N -0.946 118.827 119.800 -0.046 0.000 2.079 416 Q HA -0.138 4.392 4.340 0.315 0.000 0.200 416 Q C 2.381 178.359 176.000 -0.037 0.000 0.974 416 Q CA 1.401 57.187 55.803 -0.029 0.000 0.840 416 Q CB -0.187 28.534 28.738 -0.030 0.000 0.898 416 Q HN 0.665 nan 8.270 nan 0.000 0.430 417 R N -0.177 120.258 120.500 -0.107 0.000 2.081 417 R HA -0.178 4.352 4.340 0.315 0.000 0.235 417 R C 1.688 177.992 176.300 0.008 0.000 1.131 417 R CA 1.398 57.435 56.100 -0.106 0.000 0.960 417 R CB -0.037 30.125 30.300 -0.230 0.000 0.856 417 R HN 0.281 nan 8.270 nan 0.000 0.436 418 Y N 0.067 120.363 120.300 -0.007 0.000 2.373 418 Y HA -0.106 4.633 4.550 0.315 0.000 0.293 418 Y C 1.897 177.787 175.900 -0.017 0.000 1.129 418 Y CA 0.318 58.408 58.100 -0.017 0.000 1.226 418 Y CB -0.481 37.960 38.460 -0.032 0.000 1.000 418 Y HN 0.109 nan 8.280 nan 0.000 0.549 419 L N 0.297 121.599 121.223 0.131 0.000 2.217 419 L HA -0.078 4.451 4.340 0.315 0.000 0.211 419 L C 2.223 179.123 176.870 0.050 0.000 1.107 419 L CA 1.601 56.483 54.840 0.070 0.000 0.783 419 L CB -0.529 41.556 42.059 0.044 0.000 0.919 419 L HN 0.085 nan 8.230 nan 0.000 0.442 420 E N -0.158 120.071 120.200 0.048 0.000 2.051 420 E HA -0.212 4.327 4.350 0.315 0.000 0.192 420 E C 1.876 178.500 176.600 0.040 0.000 0.991 420 E CA 1.673 58.094 56.400 0.034 0.000 0.799 420 E CB -0.172 29.542 29.700 0.023 0.000 0.748 420 E HN 0.488 nan 8.360 nan 0.000 0.449 421 N N -0.123 118.616 118.700 0.064 0.000 2.142 421 N HA -0.120 4.809 4.740 0.315 0.000 0.186 421 N C 1.556 177.087 175.510 0.035 0.000 1.023 421 N CA 0.886 53.970 53.050 0.056 0.000 0.852 421 N CB -0.368 38.172 38.487 0.088 0.000 0.998 421 N HN 0.153 nan 8.380 nan 0.000 0.424 422 L N 0.349 121.594 121.223 0.036 0.000 2.131 422 L HA -0.018 4.511 4.340 0.315 0.000 0.210 422 L C 1.379 178.256 176.870 0.012 0.000 1.092 422 L CA 1.192 56.042 54.840 0.016 0.000 0.759 422 L CB -0.224 41.843 42.059 0.015 0.000 0.903 422 L HN 0.112 nan 8.230 nan 0.000 0.435 423 R N 0.000 120.510 120.500 0.017 0.000 2.786 423 R HA 0.000 4.529 4.340 0.315 0.000 0.208 423 R CA 0.000 56.107 56.100 0.011 0.000 0.921 423 R CB 0.000 30.307 30.300 0.012 0.000 0.687 423 R HN 0.000 nan 8.270 nan 0.000 0.535