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 3fcy_1_C DATA FIRST_RESID 4 DATA SEQUENCE FDMPLQKLRE YTGTNPCPED FDEYWNRALD EMRSVDPKIE LKESSFQVSF DATA SEQUENCE AECYDLYFTG VRGARIHAKY IKPKTEGKHP ALIRFHGYSS NSGDWNDKLN DATA SEQUENCE YVAAGFTVVA MDVRGQGGQS QDVGGVTGNT LNGHIIRGLD DDADNMLFRH DATA SEQUENCE IFLDTAQLAG IVMNMPEVDE DRVGVMGPSQ GGGLSLACAA LEPRVRKVVS DATA SEQUENCE EYPFLSDYKR VWDLDLAKNA YQEITDYFRL FDPRHERENE VFTKLGYIDV DATA SEQUENCE KNLAKRIKGD VLMCVGLMDQ VCPPSTVFAA YNNIQSKKDI KVYPDYGHEP DATA SEQUENCE MRGFGDLAMQ FMLELYS 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.770 175.800 -0.051 0.000 0.967 4 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 4 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 5 D N 1.883 121.961 120.400 -0.536 0.000 2.579 5 D HA 0.426 5.065 4.640 -0.001 0.000 0.257 5 D C -0.232 175.875 176.300 -0.322 0.000 1.176 5 D CA -0.453 53.314 54.000 -0.388 0.000 0.914 5 D CB 2.192 42.699 40.800 -0.489 0.000 1.431 5 D HN 0.246 nan 8.370 nan 0.000 0.454 6 M N 0.494 119.933 119.600 -0.269 0.000 2.240 6 M HA 0.350 4.829 4.480 -0.001 0.000 0.317 6 M C -2.133 174.029 176.300 -0.229 0.000 1.087 6 M CA -0.734 54.429 55.300 -0.230 0.000 1.176 6 M CB -0.097 32.362 32.600 -0.234 0.000 1.439 6 M HN 0.012 nan 8.290 nan 0.000 0.452 7 P HA -0.003 nan 4.420 nan 0.000 0.272 7 P C 0.468 177.651 177.300 -0.195 0.000 1.223 7 P CA -0.405 62.594 63.100 -0.168 0.000 0.784 7 P CB 0.787 32.411 31.700 -0.126 0.000 0.923 8 L N 2.705 123.817 121.223 -0.185 0.000 2.051 8 L HA -0.286 4.053 4.340 -0.001 0.000 0.214 8 L C 2.343 179.066 176.870 -0.245 0.000 1.076 8 L CA 2.198 56.897 54.840 -0.235 0.000 0.758 8 L CB -1.408 40.564 42.059 -0.145 0.000 0.890 8 L HN 0.276 nan 8.230 nan 0.000 0.433 9 Q N -0.055 119.649 119.800 -0.159 0.000 2.112 9 Q HA -0.241 4.099 4.340 -0.001 0.000 0.206 9 Q C 2.215 178.134 176.000 -0.136 0.000 0.987 9 Q CA 2.325 58.054 55.803 -0.124 0.000 0.858 9 Q CB -0.347 28.339 28.738 -0.087 0.000 0.905 9 Q HN 0.547 nan 8.270 nan 0.000 0.420 10 K N -0.137 120.173 120.400 -0.149 0.000 2.167 10 K HA 0.047 4.367 4.320 -0.001 0.000 0.203 10 K C 2.050 178.555 176.600 -0.158 0.000 1.052 10 K CA 0.558 56.770 56.287 -0.125 0.000 0.956 10 K CB -0.073 32.356 32.500 -0.118 0.000 0.735 10 K HN 0.134 nan 8.250 nan 0.000 0.451 11 L N 1.101 122.141 121.223 -0.305 0.000 2.079 11 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 11 L C 2.344 178.905 176.870 -0.515 0.000 1.081 11 L CA 1.097 55.647 54.840 -0.484 0.000 0.752 11 L CB -0.453 41.060 42.059 -0.910 0.000 0.896 11 L HN 0.146 nan 8.230 nan 0.000 0.433 12 R N 0.115 120.341 120.500 -0.457 0.000 2.159 12 R HA -0.121 4.218 4.340 -0.001 0.000 0.237 12 R C 1.623 177.941 176.300 0.029 0.000 1.131 12 R CA 0.986 56.995 56.100 -0.152 0.000 0.982 12 R CB -0.373 29.882 30.300 -0.075 0.000 0.868 12 R HN 0.473 nan 8.270 nan 0.000 0.453 13 E N -0.555 119.648 120.200 0.005 0.000 2.476 13 E HA -0.000 4.349 4.350 -0.001 0.000 0.199 13 E C -0.192 176.457 176.600 0.082 0.000 1.021 13 E CA -0.278 56.147 56.400 0.041 0.000 0.907 13 E CB -0.022 29.688 29.700 0.017 0.000 0.974 13 E HN 0.166 nan 8.360 nan 0.000 0.489 14 Y N 2.678 122.962 120.300 -0.026 0.000 2.544 14 Y HA -0.023 4.527 4.550 -0.001 0.000 0.330 14 Y C 1.261 177.183 175.900 0.036 0.000 1.136 14 Y CA 0.464 58.561 58.100 -0.005 0.000 1.417 14 Y CB 0.675 39.125 38.460 -0.017 0.000 1.229 14 Y HN -0.143 nan 8.280 nan 0.000 0.532 15 T N 1.940 116.159 114.554 -0.559 0.000 3.085 15 T HA 0.574 4.923 4.350 -0.001 0.000 0.264 15 T C 0.484 174.796 174.700 -0.647 0.000 1.019 15 T CA 0.117 61.940 62.100 -0.462 0.000 0.910 15 T CB -0.543 68.181 68.868 -0.239 0.000 1.059 15 T HN 1.318 nan 8.240 nan 0.000 0.542 16 G N -0.121 107.886 108.800 -1.322 0.000 2.484 16 G HA2 0.143 4.102 3.960 -0.001 0.000 0.685 16 G HA3 0.143 4.102 3.960 -0.001 0.000 0.685 16 G C -0.081 174.629 174.900 -0.317 0.000 1.294 16 G CA -0.160 44.501 45.100 -0.733 0.000 0.879 16 G HN 0.150 nan 8.290 nan 0.000 0.646 17 T N -0.250 114.281 114.554 -0.038 0.000 3.075 17 T HA 0.153 4.503 4.350 -0.001 0.000 0.251 17 T C 1.097 175.775 174.700 -0.035 0.000 0.979 17 T CA 0.535 62.648 62.100 0.020 0.000 1.033 17 T CB -0.042 68.889 68.868 0.106 0.000 1.104 17 T HN 0.690 nan 8.240 nan 0.000 0.473 18 N N 2.960 121.640 118.700 -0.035 0.000 2.356 18 N HA 0.093 4.832 4.740 -0.001 0.000 0.252 18 N C -2.721 172.770 175.510 -0.031 0.000 1.241 18 N CA -0.852 52.189 53.050 -0.015 0.000 0.861 18 N CB 0.612 39.136 38.487 0.061 0.000 1.075 18 N HN 0.071 nan 8.380 nan 0.000 0.461 19 P HA 0.121 nan 4.420 nan 0.000 0.273 19 P C -0.893 176.349 177.300 -0.097 0.000 1.250 19 P CA -0.526 62.545 63.100 -0.049 0.000 0.793 19 P CB 0.680 32.366 31.700 -0.022 0.000 1.011 20 C N 1.730 120.945 119.300 -0.142 0.000 2.364 20 C HA 0.545 5.004 4.460 -0.001 0.000 0.324 20 C C -2.610 172.277 174.990 -0.172 0.000 1.234 20 C CA -2.161 56.723 59.018 -0.224 0.000 1.417 20 C CB 0.131 27.682 27.740 -0.315 0.000 2.101 20 C HN 0.477 nan 8.230 nan 0.000 0.466 21 P HA 0.105 nan 4.420 nan 0.000 0.266 21 P C 0.683 177.985 177.300 0.004 0.000 1.195 21 P CA 0.440 63.417 63.100 -0.206 0.000 0.768 21 P CB 0.623 31.942 31.700 -0.635 0.000 0.838 22 E N 1.901 122.115 120.200 0.023 0.000 2.209 22 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 22 E C 0.732 177.413 176.600 0.135 0.000 0.993 22 E CA 1.386 57.827 56.400 0.068 0.000 0.819 22 E CB -0.254 29.476 29.700 0.049 0.000 0.745 22 E HN 0.614 nan 8.360 nan 0.000 0.477 23 D N -0.837 119.672 120.400 0.181 0.000 2.427 23 D HA -0.042 4.597 4.640 -0.001 0.000 0.224 23 D C 1.360 177.872 176.300 0.354 0.000 1.157 23 D CA -0.447 53.691 54.000 0.230 0.000 0.828 23 D CB -0.755 40.165 40.800 0.200 0.000 0.974 23 D HN -0.014 nan 8.370 nan 0.000 0.498 24 F N 2.062 122.142 119.950 0.218 0.000 2.063 24 F HA -0.269 4.257 4.527 -0.001 0.000 0.298 24 F C 1.468 177.512 175.800 0.408 0.000 1.109 24 F CA 1.973 60.164 58.000 0.319 0.000 1.212 24 F CB -0.023 39.098 39.000 0.201 0.000 0.973 24 F HN -0.141 nan 8.300 nan 0.000 0.480 25 D N 0.016 120.659 120.400 0.405 0.000 2.104 25 D HA -0.208 4.431 4.640 -0.001 0.000 0.194 25 D C 2.166 178.568 176.300 0.171 0.000 0.994 25 D CA 1.669 55.831 54.000 0.270 0.000 0.830 25 D CB -0.543 40.407 40.800 0.251 0.000 0.959 25 D HN 0.364 nan 8.370 nan 0.000 0.452 26 E N -0.253 120.039 120.200 0.153 0.000 2.150 26 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 26 E C 1.998 178.617 176.600 0.031 0.000 0.985 26 E CA 0.730 57.181 56.400 0.086 0.000 0.814 26 E CB -0.496 29.252 29.700 0.079 0.000 0.752 26 E HN 0.434 nan 8.360 nan 0.000 0.466 27 Y N -0.943 119.289 120.300 -0.114 0.000 2.097 27 Y HA -0.216 4.333 4.550 -0.001 0.000 0.282 27 Y C 1.753 177.385 175.900 -0.448 0.000 1.152 27 Y CA 2.288 60.180 58.100 -0.346 0.000 1.136 27 Y CB -0.562 37.618 38.460 -0.466 0.000 0.975 27 Y HN 0.111 nan 8.280 nan 0.000 0.498 28 W N 0.687 121.929 121.300 -0.096 0.000 2.467 28 W HA -0.122 4.537 4.660 -0.001 0.000 0.275 28 W C 2.158 178.594 176.519 -0.138 0.000 1.239 28 W CA 0.815 58.057 57.345 -0.171 0.000 1.266 28 W CB -0.217 29.136 29.460 -0.180 0.000 1.112 28 W HN 0.064 nan 8.180 nan 0.000 0.576 29 N N 0.137 118.892 118.700 0.091 0.000 2.216 29 N HA -0.124 4.615 4.740 -0.001 0.000 0.183 29 N C 1.742 177.239 175.510 -0.021 0.000 1.017 29 N CA 1.052 54.133 53.050 0.053 0.000 0.861 29 N CB -0.560 37.956 38.487 0.048 0.000 0.986 29 N HN 0.227 nan 8.380 nan 0.000 0.428 30 R N 0.949 121.387 120.500 -0.103 0.000 2.092 30 R HA 0.034 4.373 4.340 -0.001 0.000 0.231 30 R C 1.925 178.109 176.300 -0.193 0.000 1.119 30 R CA 1.145 57.153 56.100 -0.153 0.000 0.970 30 R CB -0.076 30.094 30.300 -0.216 0.000 0.864 30 R HN 0.125 nan 8.270 nan 0.000 0.440 31 A N 1.171 123.819 122.820 -0.286 0.000 1.898 31 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 31 A C 2.185 179.754 177.584 -0.025 0.000 1.181 31 A CA 1.015 52.901 52.037 -0.251 0.000 0.620 31 A CB -0.476 18.267 19.000 -0.428 0.000 0.819 31 A HN 0.325 nan 8.150 nan 0.000 0.442 32 L N -0.521 120.735 121.223 0.054 0.000 2.083 32 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 32 L C 2.039 178.923 176.870 0.024 0.000 1.083 32 L CA 1.347 56.232 54.840 0.074 0.000 0.752 32 L CB -0.625 41.486 42.059 0.086 0.000 0.899 32 L HN 0.295 nan 8.230 nan 0.000 0.433 33 D N -0.220 120.178 120.400 -0.005 0.000 2.117 33 D HA -0.224 4.415 4.640 -0.001 0.000 0.197 33 D C 2.032 178.319 176.300 -0.022 0.000 0.987 33 D CA 1.091 55.082 54.000 -0.016 0.000 0.829 33 D CB -0.001 40.781 40.800 -0.030 0.000 0.961 33 D HN 0.355 nan 8.370 nan 0.000 0.460 34 E N 0.017 120.195 120.200 -0.038 0.000 2.051 34 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 34 E C 2.093 178.685 176.600 -0.013 0.000 0.991 34 E CA 1.187 57.563 56.400 -0.040 0.000 0.799 34 E CB 0.001 29.660 29.700 -0.069 0.000 0.748 34 E HN 0.241 nan 8.360 nan 0.000 0.449 35 M N -0.058 119.549 119.600 0.012 0.000 2.175 35 M HA -0.049 4.431 4.480 -0.001 0.000 0.264 35 M C 1.810 178.128 176.300 0.030 0.000 1.063 35 M CA 1.502 56.825 55.300 0.039 0.000 1.119 35 M CB -0.134 32.513 32.600 0.078 0.000 1.377 35 M HN -0.148 nan 8.290 nan 0.000 0.415 36 R N 0.777 121.287 120.500 0.018 0.000 2.237 36 R HA 0.013 4.352 4.340 -0.001 0.000 0.219 36 R C 1.981 178.282 176.300 0.002 0.000 1.080 36 R CA 1.216 57.320 56.100 0.008 0.000 0.995 36 R CB -0.469 29.833 30.300 0.004 0.000 0.875 36 R HN 0.768 nan 8.270 nan 0.000 0.462 37 S N -0.719 114.981 115.700 -0.000 0.000 2.575 37 S HA 0.099 4.568 4.470 -0.001 0.000 0.215 37 S C 0.712 175.313 174.600 0.001 0.000 0.966 37 S CA -0.475 57.723 58.200 -0.004 0.000 0.911 37 S CB 0.317 63.509 63.200 -0.013 0.000 0.780 37 S HN -0.116 nan 8.310 nan 0.000 0.514 38 V N 3.124 123.045 119.914 0.012 0.000 2.583 38 V HA 0.279 4.398 4.120 -0.001 0.000 0.287 38 V C 0.088 176.201 176.094 0.031 0.000 1.051 38 V CA -0.644 61.671 62.300 0.024 0.000 1.010 38 V CB 1.154 33.005 31.823 0.046 0.000 0.988 38 V HN 0.366 nan 8.190 nan 0.000 0.478 39 D N 7.387 127.805 120.400 0.030 0.000 2.365 39 D HA 0.203 4.842 4.640 -0.001 0.000 0.237 39 D C -1.009 175.328 176.300 0.062 0.000 1.190 39 D CA -2.029 51.991 54.000 0.033 0.000 0.867 39 D CB 1.789 42.602 40.800 0.022 0.000 1.050 39 D HN 0.275 nan 8.370 nan 0.000 0.491 40 P HA -0.173 nan 4.420 nan 0.000 0.218 40 P C -0.090 177.296 177.300 0.143 0.000 1.148 40 P CA 0.570 63.758 63.100 0.145 0.000 0.822 40 P CB 0.124 31.882 31.700 0.096 0.000 0.784 41 K N -0.511 119.940 120.400 0.086 0.000 3.278 41 K HA -0.170 4.149 4.320 -0.001 0.000 0.270 41 K C 0.316 176.980 176.600 0.107 0.000 0.955 41 K CA 0.486 56.818 56.287 0.075 0.000 0.723 41 K CB -2.590 29.947 32.500 0.062 0.000 1.382 41 K HN 0.437 nan 8.250 nan 0.000 0.461 42 I N 1.460 122.095 120.570 0.107 0.000 2.775 42 I HA -0.115 4.054 4.170 -0.001 0.000 0.290 42 I C 1.136 177.321 176.117 0.115 0.000 1.203 42 I CA 0.712 62.089 61.300 0.130 0.000 1.433 42 I CB 0.219 38.259 38.000 0.067 0.000 1.354 42 I HN 0.244 nan 8.210 nan 0.000 0.579 43 E N 7.396 127.698 120.200 0.171 0.000 2.290 43 E HA 0.576 4.925 4.350 -0.001 0.000 0.274 43 E C -1.856 174.882 176.600 0.230 0.000 0.889 43 E CA -0.854 55.642 56.400 0.162 0.000 0.760 43 E CB 1.870 31.658 29.700 0.146 0.000 1.206 43 E HN 0.500 nan 8.360 nan 0.000 0.419 44 L N 3.106 124.414 121.223 0.142 0.000 2.322 44 L HA 0.552 4.891 4.340 -0.001 0.000 0.281 44 L C -0.379 176.597 176.870 0.177 0.000 1.014 44 L CA -0.876 54.046 54.840 0.137 0.000 0.815 44 L CB 1.654 43.645 42.059 -0.113 0.000 1.247 44 L HN 0.528 nan 8.230 nan 0.000 0.421 45 K N 2.976 123.574 120.400 0.330 0.000 2.426 45 K HA 0.374 4.693 4.320 -0.001 0.000 0.254 45 K C -0.909 175.929 176.600 0.397 0.000 0.936 45 K CA -0.783 55.699 56.287 0.324 0.000 0.801 45 K CB 2.400 35.112 32.500 0.352 0.000 1.139 45 K HN 0.492 nan 8.250 nan 0.000 0.424 46 E N 1.335 121.743 120.200 0.346 0.000 2.452 46 E HA -0.043 4.307 4.350 -0.001 0.000 0.261 46 E C -0.111 176.563 176.600 0.123 0.000 0.987 46 E CA 0.237 56.791 56.400 0.257 0.000 0.926 46 E CB 0.887 30.674 29.700 0.144 0.000 0.934 46 E HN 0.350 nan 8.360 nan 0.000 0.452 47 S N 1.299 116.982 115.700 -0.029 0.000 2.617 47 S HA 0.046 4.515 4.470 -0.001 0.000 0.269 47 S C 1.277 175.795 174.600 -0.137 0.000 1.292 47 S CA -0.131 58.011 58.200 -0.097 0.000 1.010 47 S CB 1.047 63.925 63.200 -0.537 0.000 0.944 47 S HN 0.559 nan 8.310 nan 0.000 0.536 48 S N 3.077 118.742 115.700 -0.058 0.000 2.453 48 S HA 0.017 4.487 4.470 -0.001 0.000 0.231 48 S C 0.394 174.918 174.600 -0.126 0.000 1.005 48 S CA 0.092 58.260 58.200 -0.053 0.000 0.949 48 S CB -0.507 62.707 63.200 0.023 0.000 0.774 48 S HN 0.649 nan 8.310 nan 0.000 0.510 49 F N 3.361 123.072 119.950 -0.399 0.000 2.445 49 F HA 0.484 5.010 4.527 -0.001 0.000 0.359 49 F C 0.082 175.564 175.800 -0.530 0.000 1.101 49 F CA -0.303 57.408 58.000 -0.482 0.000 1.177 49 F CB 0.509 39.030 39.000 -0.799 0.000 1.110 49 F HN 0.057 nan 8.300 nan 0.000 0.522 50 Q N 5.574 124.881 119.800 -0.822 0.000 2.379 50 Q HA 0.591 4.931 4.340 -0.001 0.000 0.278 50 Q C -1.167 174.413 176.000 -0.700 0.000 1.068 50 Q CA -0.831 54.590 55.803 -0.635 0.000 0.816 50 Q CB 2.413 30.905 28.738 -0.409 0.000 1.387 50 Q HN 0.607 nan 8.270 nan 0.000 0.413 51 V N -1.658 117.901 119.914 -0.593 0.000 3.102 51 V HA 0.640 4.759 4.120 -0.001 0.000 0.312 51 V C 0.914 176.719 176.094 -0.482 0.000 1.135 51 V CA -0.282 61.674 62.300 -0.574 0.000 1.022 51 V CB 1.674 32.989 31.823 -0.847 0.000 1.056 51 V HN 0.881 nan 8.190 nan 0.000 0.436 52 S N 0.809 116.323 115.700 -0.310 0.000 2.461 52 S HA -0.044 4.426 4.470 -0.001 0.000 0.228 52 S C 1.287 175.833 174.600 -0.090 0.000 1.005 52 S CA 1.335 59.449 58.200 -0.144 0.000 0.942 52 S CB -0.731 62.466 63.200 -0.006 0.000 0.776 52 S HN 1.247 nan 8.310 nan 0.000 0.514 53 F N 1.038 120.958 119.950 -0.050 0.000 2.727 53 F HA 0.820 5.347 4.527 -0.001 0.000 0.302 53 F C 0.458 176.242 175.800 -0.027 0.000 1.097 53 F CA -0.816 57.166 58.000 -0.029 0.000 1.330 53 F CB -0.278 38.713 39.000 -0.015 0.000 1.084 53 F HN 0.379 nan 8.300 nan 0.000 0.578 54 A N -0.178 122.398 122.820 -0.408 0.000 2.602 54 A HA 0.677 4.997 4.320 -0.001 0.000 0.290 54 A C -1.239 176.147 177.584 -0.330 0.000 1.114 54 A CA -0.849 51.027 52.037 -0.268 0.000 0.683 54 A CB 1.166 20.019 19.000 -0.245 0.000 1.281 54 A HN 0.073 nan 8.150 nan 0.000 0.416 55 E N 0.309 120.317 120.200 -0.320 0.000 2.145 55 E HA 0.444 4.794 4.350 -0.001 0.000 0.270 55 E C -1.289 174.894 176.600 -0.695 0.000 0.906 55 E CA -0.191 55.886 56.400 -0.538 0.000 0.761 55 E CB 1.502 30.897 29.700 -0.508 0.000 1.116 55 E HN 0.569 nan 8.360 nan 0.000 0.408 56 C N 4.119 122.980 119.300 -0.731 0.000 2.281 56 C HA 0.541 5.001 4.460 -0.001 0.000 0.325 56 C C -0.595 174.038 174.990 -0.596 0.000 1.282 56 C CA -0.755 57.917 59.018 -0.576 0.000 1.640 56 C CB -1.103 26.227 27.740 -0.683 0.000 2.288 56 C HN 0.554 nan 8.230 nan 0.000 0.507 57 Y N 0.479 120.826 120.300 0.079 0.000 2.499 57 Y HA 0.413 4.962 4.550 -0.001 0.000 0.347 57 Y C 0.191 176.366 175.900 0.458 0.000 0.987 57 Y CA -0.925 57.304 58.100 0.215 0.000 1.044 57 Y CB 0.949 39.541 38.460 0.221 0.000 1.245 57 Y HN 0.523 nan 8.280 nan 0.000 0.461 58 D N 2.801 123.544 120.400 0.573 0.000 2.274 58 D HA 0.258 4.898 4.640 -0.001 0.000 0.239 58 D C -0.903 175.493 176.300 0.159 0.000 1.104 58 D CA -0.148 54.085 54.000 0.389 0.000 0.840 58 D CB 1.795 42.899 40.800 0.508 0.000 1.100 58 D HN 0.467 nan 8.370 nan 0.000 0.477 59 L N 3.618 124.775 121.223 -0.109 0.000 2.309 59 L HA 0.411 4.750 4.340 -0.001 0.000 0.282 59 L C -1.493 175.196 176.870 -0.302 0.000 1.036 59 L CA -0.615 54.194 54.840 -0.052 0.000 0.806 59 L CB 0.695 42.763 42.059 0.015 0.000 1.220 59 L HN 0.274 nan 8.230 nan 0.000 0.429 60 Y N 4.922 125.336 120.300 0.189 0.000 2.406 60 Y HA 0.568 5.118 4.550 -0.001 0.000 0.340 60 Y C -0.450 175.575 175.900 0.208 0.000 0.975 60 Y CA -0.716 57.479 58.100 0.158 0.000 1.056 60 Y CB 1.758 40.294 38.460 0.127 0.000 1.210 60 Y HN 0.512 nan 8.280 nan 0.000 0.448 61 F N -1.533 118.520 119.950 0.173 0.000 2.626 61 F HA 0.817 5.343 4.527 -0.001 0.000 0.311 61 F C -0.933 174.924 175.800 0.095 0.000 1.088 61 F CA -1.211 56.849 58.000 0.101 0.000 0.949 61 F CB 1.312 40.339 39.000 0.046 0.000 1.322 61 F HN 0.238 nan 8.300 nan 0.000 0.461 62 T N 1.830 116.497 114.554 0.188 0.000 2.806 62 T HA 0.625 4.975 4.350 -0.001 0.000 0.290 62 T C 0.345 175.136 174.700 0.152 0.000 0.966 62 T CA -0.099 62.034 62.100 0.055 0.000 1.060 62 T CB 1.123 70.029 68.868 0.062 0.000 0.927 62 T HN 1.026 nan 8.240 nan 0.000 0.485 63 G N 1.188 110.000 108.800 0.019 0.000 2.642 63 G HA2 0.611 4.570 3.960 -0.001 0.000 0.291 63 G HA3 0.611 4.570 3.960 -0.001 0.000 0.291 63 G C 0.220 175.136 174.900 0.026 0.000 1.345 63 G CA -0.794 44.373 45.100 0.112 0.000 1.043 63 G HN 0.831 nan 8.290 nan 0.000 0.528 64 V N -2.279 117.641 119.914 0.009 0.000 3.032 64 V HA 0.319 4.438 4.120 -0.001 0.000 0.307 64 V C 0.918 176.904 176.094 -0.181 0.000 1.097 64 V CA -0.133 62.117 62.300 -0.082 0.000 1.191 64 V CB 0.771 32.533 31.823 -0.102 0.000 0.964 64 V HN 0.855 nan 8.190 nan 0.000 0.494 65 R N 2.155 122.543 120.500 -0.186 0.000 3.951 65 R HA -0.166 4.173 4.340 -0.001 0.000 0.352 65 R C 1.244 177.469 176.300 -0.125 0.000 1.178 65 R CA 1.449 57.432 56.100 -0.195 0.000 0.949 65 R CB -2.440 27.662 30.300 -0.330 0.000 1.452 65 R HN 2.586 nan 8.270 nan 0.000 0.540 66 G N -1.124 107.623 108.800 -0.087 0.000 2.168 66 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.263 66 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.263 66 G C 0.405 175.269 174.900 -0.060 0.000 0.977 66 G CA 0.828 45.893 45.100 -0.059 0.000 0.659 66 G HN 1.120 nan 8.290 nan 0.000 0.533 67 A N -0.334 122.438 122.820 -0.079 0.000 2.477 67 A HA 0.668 4.988 4.320 -0.001 0.000 0.246 67 A C 0.704 178.232 177.584 -0.094 0.000 1.078 67 A CA 0.371 52.361 52.037 -0.078 0.000 0.770 67 A CB 0.319 19.268 19.000 -0.085 0.000 1.011 67 A HN 0.665 nan 8.150 nan 0.000 0.494 68 R N 2.658 123.115 120.500 -0.072 0.000 2.196 68 R HA 0.399 4.739 4.340 -0.001 0.000 0.340 68 R C -0.566 175.672 176.300 -0.104 0.000 1.043 68 R CA -0.421 55.637 56.100 -0.071 0.000 0.883 68 R CB -0.083 30.215 30.300 -0.003 0.000 1.078 68 R HN 0.570 nan 8.270 nan 0.000 0.462 69 I N 4.082 124.444 120.570 -0.346 0.000 2.428 69 I HA 0.264 4.434 4.170 -0.001 0.000 0.296 69 I C 0.356 176.338 176.117 -0.225 0.000 0.985 69 I CA -0.504 60.539 61.300 -0.429 0.000 1.260 69 I CB 1.261 38.633 38.000 -1.047 0.000 1.389 69 I HN 0.626 nan 8.210 nan 0.000 0.484 70 H N 4.866 123.854 119.070 -0.136 0.000 2.622 70 H HA 0.820 5.376 4.556 -0.001 0.000 0.363 70 H C -1.822 173.459 175.328 -0.078 0.000 1.151 70 H CA -0.676 55.264 56.048 -0.180 0.000 1.184 70 H CB 2.262 31.927 29.762 -0.161 0.000 1.643 70 H HN 0.752 nan 8.280 nan 0.000 0.531 71 A N 4.390 126.640 122.820 -0.950 0.000 2.574 71 A HA 0.384 4.704 4.320 -0.001 0.000 0.297 71 A C -1.013 176.172 177.584 -0.665 0.000 1.062 71 A CA -0.902 50.772 52.037 -0.604 0.000 0.686 71 A CB 1.585 20.500 19.000 -0.141 0.000 1.285 71 A HN 0.704 nan 8.150 nan 0.000 0.403 72 K N 0.396 120.524 120.400 -0.453 0.000 2.237 72 K HA 0.384 4.703 4.320 -0.001 0.000 0.270 72 K C -1.460 175.160 176.600 0.033 0.000 1.015 72 K CA 0.040 56.111 56.287 -0.360 0.000 0.949 72 K CB 0.811 32.835 32.500 -0.794 0.000 0.976 72 K HN 0.614 nan 8.250 nan 0.000 0.472 73 Y N 3.448 123.845 120.300 0.161 0.000 2.315 73 Y HA 0.364 4.914 4.550 -0.001 0.000 0.324 73 Y C -1.505 174.595 175.900 0.333 0.000 1.062 73 Y CA -1.176 57.053 58.100 0.215 0.000 1.159 73 Y CB 0.605 39.195 38.460 0.216 0.000 1.145 73 Y HN 0.420 nan 8.280 nan 0.000 0.442 74 I N 6.766 127.451 120.570 0.193 0.000 2.362 74 I HA 0.414 4.583 4.170 -0.001 0.000 0.289 74 I C -0.642 175.441 176.117 -0.056 0.000 0.994 74 I CA -0.902 60.414 61.300 0.027 0.000 1.158 74 I CB 1.792 39.903 38.000 0.185 0.000 1.315 74 I HN 0.501 nan 8.210 nan 0.000 0.451 75 K N 9.104 129.380 120.400 -0.207 0.000 2.307 75 K HA 0.508 4.827 4.320 -0.001 0.000 0.263 75 K C -2.618 173.993 176.600 0.018 0.000 0.973 75 K CA -1.747 54.511 56.287 -0.047 0.000 0.846 75 K CB 1.864 34.302 32.500 -0.102 0.000 1.100 75 K HN 0.212 nan 8.250 nan 0.000 0.438 76 P HA 0.055 nan 4.420 nan 0.000 0.272 76 P C -1.057 176.303 177.300 0.100 0.000 1.223 76 P CA -0.218 62.938 63.100 0.093 0.000 0.784 76 P CB 0.713 32.442 31.700 0.048 0.000 0.923 77 K N 1.443 121.899 120.400 0.093 0.000 2.751 77 K HA 0.172 4.492 4.320 -0.001 0.000 0.252 77 K C 0.735 177.391 176.600 0.094 0.000 1.277 77 K CA -0.062 56.273 56.287 0.081 0.000 1.226 77 K CB -0.445 32.090 32.500 0.058 0.000 1.658 77 K HN 0.571 nan 8.250 nan 0.000 0.303 78 T N -2.874 111.750 114.554 0.116 0.000 2.905 78 T HA 0.380 4.729 4.350 -0.001 0.000 0.283 78 T C -0.077 174.703 174.700 0.133 0.000 1.031 78 T CA -1.076 61.092 62.100 0.114 0.000 1.002 78 T CB 1.876 70.812 68.868 0.113 0.000 1.200 78 T HN -0.063 nan 8.240 nan 0.000 0.560 79 E N -0.052 120.219 120.200 0.118 0.000 2.214 79 E HA 0.595 4.945 4.350 -0.001 0.000 0.274 79 E C 0.721 177.392 176.600 0.117 0.000 0.977 79 E CA 0.113 56.573 56.400 0.100 0.000 0.827 79 E CB 1.232 30.972 29.700 0.066 0.000 1.130 79 E HN 1.240 nan 8.360 nan 0.000 0.394 80 G N 2.259 111.106 108.800 0.079 0.000 2.782 80 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.228 80 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.228 80 G C -0.509 174.395 174.900 0.007 0.000 1.372 80 G CA -0.493 44.636 45.100 0.049 0.000 0.862 80 G HN 0.428 nan 8.290 nan 0.000 0.547 81 K N 0.674 121.045 120.400 -0.048 0.000 2.118 81 K HA 0.647 4.966 4.320 -0.001 0.000 0.264 81 K C 0.331 176.864 176.600 -0.113 0.000 1.000 81 K CA 0.059 56.236 56.287 -0.184 0.000 0.929 81 K CB 0.906 33.328 32.500 -0.129 0.000 1.021 81 K HN 0.955 nan 8.250 nan 0.000 0.463 82 H N -0.917 118.123 119.070 -0.049 0.000 2.918 82 H HA 0.429 4.985 4.556 -0.001 0.000 0.303 82 H C -3.072 172.060 175.328 -0.328 0.000 1.380 82 H CA -2.409 53.566 56.048 -0.121 0.000 1.134 82 H CB 0.164 29.926 29.762 0.001 0.000 1.842 82 H HN 0.265 nan 8.280 nan 0.000 0.533 83 P HA 0.470 nan 4.420 nan 0.000 0.273 83 P C -0.959 175.972 177.300 -0.614 0.000 1.250 83 P CA -0.012 62.600 63.100 -0.814 0.000 0.793 83 P CB 0.613 31.293 31.700 -1.701 0.000 1.011 84 A N 0.879 123.442 122.820 -0.428 0.000 2.515 84 A HA 0.700 5.020 4.320 -0.001 0.000 0.298 84 A C -1.812 175.818 177.584 0.077 0.000 1.059 84 A CA -0.505 51.492 52.037 -0.067 0.000 0.698 84 A CB 1.007 19.994 19.000 -0.021 0.000 1.289 84 A HN 0.488 nan 8.150 nan 0.000 0.404 85 L N 2.199 123.532 121.223 0.185 0.000 2.362 85 L HA 0.772 5.111 4.340 -0.001 0.000 0.275 85 L C -1.312 175.501 176.870 -0.094 0.000 0.998 85 L CA -0.313 54.546 54.840 0.032 0.000 0.820 85 L CB 1.251 43.225 42.059 -0.141 0.000 1.270 85 L HN 0.580 nan 8.230 nan 0.000 0.415 86 I N 5.191 125.650 120.570 -0.186 0.000 2.355 86 I HA 0.479 4.649 4.170 -0.001 0.000 0.288 86 I C -0.070 175.698 176.117 -0.581 0.000 0.999 86 I CA -0.627 60.465 61.300 -0.347 0.000 1.163 86 I CB 1.321 39.120 38.000 -0.336 0.000 1.316 86 I HN 0.562 nan 8.210 nan 0.000 0.454 87 R N 5.017 125.180 120.500 -0.561 0.000 2.474 87 R HA 0.642 4.981 4.340 -0.001 0.000 0.295 87 R C -1.412 174.496 176.300 -0.654 0.000 0.980 87 R CA -0.587 55.214 56.100 -0.498 0.000 0.934 87 R CB 1.679 31.836 30.300 -0.239 0.000 1.101 87 R HN 0.312 nan 8.270 nan 0.000 0.469 88 F N 1.364 121.308 119.950 -0.011 0.000 2.508 88 F HA 0.286 4.813 4.527 -0.001 0.000 0.325 88 F C 0.584 176.379 175.800 -0.007 0.000 1.090 88 F CA -0.999 56.984 58.000 -0.030 0.000 0.945 88 F CB 1.270 40.241 39.000 -0.049 0.000 1.156 88 F HN 0.586 nan 8.300 nan 0.000 0.463 89 H N -0.513 118.704 119.070 0.246 0.000 2.570 89 H HA 0.790 5.346 4.556 -0.001 0.000 0.342 89 H C 0.273 175.711 175.328 0.184 0.000 1.245 89 H CA -1.164 54.980 56.048 0.159 0.000 1.318 89 H CB 0.305 30.138 29.762 0.119 0.000 1.694 89 H HN 0.747 nan 8.280 nan 0.000 0.592 90 G N -0.715 108.306 108.800 0.368 0.000 2.636 90 G HA2 0.060 4.019 3.960 -0.001 0.000 0.246 90 G HA3 0.060 4.019 3.960 -0.001 0.000 0.246 90 G C -0.964 174.200 174.900 0.440 0.000 1.216 90 G CA -0.552 44.730 45.100 0.305 0.000 0.854 90 G HN 0.630 nan 8.290 nan 0.000 0.572 91 Y N 1.138 121.521 120.300 0.140 0.000 2.729 91 Y HA 0.173 4.723 4.550 -0.001 0.000 0.331 91 Y C 1.555 177.520 175.900 0.108 0.000 1.208 91 Y CA 0.574 58.749 58.100 0.126 0.000 1.521 91 Y CB 0.340 38.744 38.460 -0.095 0.000 1.233 91 Y HN 1.223 nan 8.280 nan 0.000 0.539 92 S N 1.391 117.157 115.700 0.110 0.000 2.857 92 S HA -0.226 4.243 4.470 -0.001 0.000 0.268 92 S C 0.509 175.110 174.600 0.002 0.000 1.297 92 S CA 0.984 59.144 58.200 -0.066 0.000 1.280 92 S CB -1.887 61.178 63.200 -0.224 0.000 1.562 92 S HN 0.759 nan 8.310 nan 0.000 0.661 93 S N 1.867 117.613 115.700 0.077 0.000 2.495 93 S HA 0.805 5.275 4.470 -0.001 0.000 0.273 93 S C 0.065 174.350 174.600 -0.526 0.000 1.156 93 S CA 0.266 58.404 58.200 -0.102 0.000 1.032 93 S CB 0.578 63.780 63.200 0.004 0.000 1.160 93 S HN 1.200 nan 8.310 nan 0.000 0.489 94 N N -1.367 116.910 118.700 -0.704 0.000 3.344 94 N HA 0.239 4.979 4.740 -0.001 0.000 0.296 94 N C 0.174 175.402 175.510 -0.469 0.000 1.571 94 N CA -0.044 52.511 53.050 -0.825 0.000 0.844 94 N CB 0.330 38.634 38.487 -0.306 0.000 1.718 94 N HN 0.363 nan 8.380 nan 0.000 0.589 95 S N -1.819 113.778 115.700 -0.170 0.000 2.500 95 S HA 0.250 4.719 4.470 -0.001 0.000 0.239 95 S C 1.267 175.782 174.600 -0.142 0.000 0.989 95 S CA 0.686 58.845 58.200 -0.068 0.000 0.951 95 S CB -1.571 61.573 63.200 -0.094 0.000 0.759 95 S HN 1.464 nan 8.310 nan 0.000 0.523 96 G N 1.157 109.862 108.800 -0.158 0.000 2.553 96 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.242 96 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.242 96 G C -1.068 173.711 174.900 -0.202 0.000 1.277 96 G CA -0.022 44.993 45.100 -0.141 0.000 0.910 96 G HN 0.489 nan 8.290 nan 0.000 0.576 97 D N -0.475 119.828 120.400 -0.161 0.000 2.312 97 D HA 0.522 5.161 4.640 -0.001 0.000 0.248 97 D C 0.903 177.040 176.300 -0.271 0.000 1.086 97 D CA -0.254 53.642 54.000 -0.174 0.000 0.948 97 D CB 0.661 41.417 40.800 -0.073 0.000 1.162 97 D HN 0.425 nan 8.370 nan 0.000 0.446 98 W N 0.465 121.512 121.300 -0.421 0.000 2.443 98 W HA -0.057 4.602 4.660 -0.001 0.000 0.296 98 W C 2.106 178.374 176.519 -0.418 0.000 1.202 98 W CA 0.674 57.691 57.345 -0.547 0.000 1.312 98 W CB -0.614 28.140 29.460 -1.176 0.000 1.120 98 W HN 0.555 nan 8.180 nan 0.000 0.536 99 N N 1.494 120.070 118.700 -0.206 0.000 2.094 99 N HA -0.278 4.462 4.740 -0.001 0.000 0.191 99 N C 0.992 176.563 175.510 0.103 0.000 1.023 99 N CA 2.228 55.316 53.050 0.064 0.000 0.857 99 N CB -0.979 37.598 38.487 0.150 0.000 1.013 99 N HN 0.311 nan 8.380 nan 0.000 0.426 100 D N -1.348 119.082 120.400 0.050 0.000 2.363 100 D HA -0.060 4.579 4.640 -0.001 0.000 0.220 100 D C 1.093 177.441 176.300 0.080 0.000 0.994 100 D CA 0.516 54.553 54.000 0.061 0.000 0.890 100 D CB 0.103 40.925 40.800 0.037 0.000 0.906 100 D HN 0.156 nan 8.370 nan 0.000 0.530 101 K N 0.218 120.668 120.400 0.082 0.000 2.400 101 K HA 0.166 4.485 4.320 -0.001 0.000 0.194 101 K C 1.730 178.439 176.600 0.182 0.000 1.033 101 K CA 0.105 56.458 56.287 0.111 0.000 1.021 101 K CB 0.020 32.558 32.500 0.063 0.000 0.808 101 K HN 0.341 nan 8.250 nan 0.000 0.505 102 L N 2.342 123.681 121.223 0.193 0.000 2.465 102 L HA -0.137 4.203 4.340 -0.001 0.000 0.224 102 L C 1.854 178.819 176.870 0.159 0.000 1.145 102 L CA 0.512 55.496 54.840 0.240 0.000 0.834 102 L CB -0.649 41.608 42.059 0.330 0.000 0.944 102 L HN 0.224 nan 8.230 nan 0.000 0.451 103 N N 0.115 118.872 118.700 0.095 0.000 2.166 103 N HA -0.277 4.462 4.740 -0.001 0.000 0.186 103 N C 1.618 177.046 175.510 -0.135 0.000 1.019 103 N CA 1.730 54.755 53.050 -0.042 0.000 0.856 103 N CB -0.720 37.709 38.487 -0.097 0.000 0.993 103 N HN 0.330 nan 8.380 nan 0.000 0.426 104 Y N 0.513 120.786 120.300 -0.045 0.000 2.395 104 Y HA 0.143 4.693 4.550 -0.001 0.000 0.293 104 Y C 2.436 178.350 175.900 0.023 0.000 1.123 104 Y CA 0.331 58.356 58.100 -0.126 0.000 1.227 104 Y CB 0.094 38.433 38.460 -0.202 0.000 1.012 104 Y HN -0.108 nan 8.280 nan 0.000 0.552 105 V N -0.480 119.572 119.914 0.231 0.000 2.626 105 V HA -0.278 3.842 4.120 -0.001 0.000 0.252 105 V C 2.404 178.596 176.094 0.163 0.000 1.067 105 V CA 1.493 63.936 62.300 0.238 0.000 1.081 105 V CB -1.110 30.888 31.823 0.292 0.000 0.686 105 V HN 0.447 nan 8.190 nan 0.000 0.468 106 A N 0.132 122.997 122.820 0.075 0.000 1.972 106 A HA -0.019 4.300 4.320 -0.001 0.000 0.219 106 A C 2.171 179.755 177.584 -0.001 0.000 1.169 106 A CA 1.687 53.709 52.037 -0.026 0.000 0.635 106 A CB -0.442 18.504 19.000 -0.090 0.000 0.810 106 A HN 0.585 nan 8.150 nan 0.000 0.446 107 A N -1.758 121.087 122.820 0.043 0.000 2.278 107 A HA 0.433 4.753 4.320 -0.001 0.000 0.212 107 A C 1.663 179.465 177.584 0.362 0.000 1.213 107 A CA 1.052 53.169 52.037 0.133 0.000 0.840 107 A CB -0.994 18.039 19.000 0.055 0.000 0.866 107 A HN 1.835 nan 8.150 nan 0.000 0.489 108 G N -1.693 107.256 108.800 0.249 0.000 2.159 108 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.256 108 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.256 108 G C 0.046 174.988 174.900 0.069 0.000 0.977 108 G CA 0.142 45.340 45.100 0.163 0.000 0.652 108 G HN 0.395 nan 8.290 nan 0.000 0.531 109 F N 0.864 120.819 119.950 0.008 0.000 2.389 109 F HA 0.517 5.043 4.527 -0.001 0.000 0.337 109 F C 1.281 177.108 175.800 0.046 0.000 1.112 109 F CA -0.260 57.757 58.000 0.028 0.000 1.192 109 F CB 1.346 40.435 39.000 0.149 0.000 1.185 109 F HN -0.047 nan 8.300 nan 0.000 0.552 110 T N 2.955 117.694 114.554 0.308 0.000 2.856 110 T HA 0.430 4.779 4.350 -0.001 0.000 0.292 110 T C -0.612 174.273 174.700 0.309 0.000 0.980 110 T CA -0.404 61.906 62.100 0.349 0.000 1.091 110 T CB 0.841 69.975 68.868 0.443 0.000 0.936 110 T HN 0.216 nan 8.240 nan 0.000 0.503 111 V N 4.818 124.897 119.914 0.275 0.000 2.540 111 V HA 0.567 4.686 4.120 -0.001 0.000 0.302 111 V C -0.334 175.867 176.094 0.178 0.000 1.035 111 V CA -0.706 61.706 62.300 0.187 0.000 0.873 111 V CB 1.918 33.833 31.823 0.154 0.000 0.992 111 V HN 0.651 nan 8.190 nan 0.000 0.428 112 V N 3.214 123.165 119.914 0.062 0.000 2.604 112 V HA 0.881 5.001 4.120 -0.001 0.000 0.305 112 V C 0.028 176.047 176.094 -0.124 0.000 1.043 112 V CA -0.551 61.755 62.300 0.011 0.000 0.888 112 V CB 1.951 33.752 31.823 -0.036 0.000 0.995 112 V HN 1.003 nan 8.190 nan 0.000 0.429 113 A N 5.499 128.236 122.820 -0.138 0.000 2.410 113 A HA 0.714 5.033 4.320 -0.001 0.000 0.289 113 A C -0.587 176.938 177.584 -0.098 0.000 1.200 113 A CA -0.451 51.487 52.037 -0.164 0.000 0.751 113 A CB 1.093 19.995 19.000 -0.163 0.000 1.161 113 A HN 0.889 nan 8.150 nan 0.000 0.459 114 M N 2.168 121.753 119.600 -0.025 0.000 2.235 114 M HA 0.260 4.740 4.480 -0.001 0.000 0.351 114 M C -1.040 175.436 176.300 0.293 0.000 1.178 114 M CA -0.141 55.247 55.300 0.146 0.000 1.143 114 M CB 0.591 33.380 32.600 0.316 0.000 1.530 114 M HN 0.591 nan 8.290 nan 0.000 0.461 115 D N 3.418 123.993 120.400 0.291 0.000 2.177 115 D HA 0.318 4.957 4.640 -0.001 0.000 0.247 115 D C -0.732 175.803 176.300 0.391 0.000 1.063 115 D CA -0.208 54.038 54.000 0.410 0.000 0.867 115 D CB 1.775 42.763 40.800 0.315 0.000 1.168 115 D HN 0.321 nan 8.370 nan 0.000 0.445 116 V N 3.354 123.596 119.914 0.546 0.000 2.649 116 V HA 0.155 4.275 4.120 -0.001 0.000 0.292 116 V C 1.027 177.273 176.094 0.253 0.000 1.055 116 V CA -0.594 61.899 62.300 0.322 0.000 1.023 116 V CB 0.723 32.728 31.823 0.303 0.000 0.992 116 V HN 0.382 nan 8.190 nan 0.000 0.480 117 R N 3.296 123.883 120.500 0.145 0.000 2.523 117 R HA 0.104 4.444 4.340 -0.001 0.000 0.281 117 R C 1.403 177.782 176.300 0.133 0.000 0.969 117 R CA 0.912 57.058 56.100 0.076 0.000 1.093 117 R CB -0.344 29.942 30.300 -0.024 0.000 0.917 117 R HN 1.189 nan 8.270 nan 0.000 0.408 118 G N 1.800 110.676 108.800 0.126 0.000 2.212 118 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.267 118 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.267 118 G C 0.382 175.418 174.900 0.226 0.000 1.002 118 G CA 0.985 46.190 45.100 0.174 0.000 0.729 118 G HN 0.676 nan 8.290 nan 0.000 0.517 119 Q N -1.487 118.442 119.800 0.215 0.000 3.073 119 Q HA 0.501 4.841 4.340 -0.001 0.000 0.219 119 Q C 2.245 178.276 176.000 0.052 0.000 1.167 119 Q CA -0.059 55.825 55.803 0.135 0.000 0.334 119 Q CB -0.065 28.827 28.738 0.258 0.000 5.769 119 Q HN 0.332 nan 8.270 nan 0.000 0.319 120 G N -0.448 108.357 108.800 0.010 0.000 2.985 120 G HA2 0.218 4.177 3.960 -0.001 0.000 0.209 120 G HA3 0.218 4.177 3.960 -0.001 0.000 0.209 120 G C 0.315 175.177 174.900 -0.062 0.000 1.165 120 G CA 0.497 45.566 45.100 -0.051 0.000 0.776 120 G HN 0.403 nan 8.290 nan 0.000 0.541 121 G N -0.648 108.135 108.800 -0.029 0.000 2.940 121 G HA2 0.418 4.377 3.960 -0.001 0.000 0.164 121 G HA3 0.418 4.377 3.960 -0.001 0.000 0.164 121 G C 0.315 175.208 174.900 -0.011 0.000 1.326 121 G CA -0.185 44.900 45.100 -0.025 0.000 1.020 121 G HN 0.051 nan 8.290 nan 0.000 0.586 122 Q N 0.072 119.852 119.800 -0.034 0.000 2.189 122 Q HA 0.329 4.668 4.340 -0.001 0.000 0.221 122 Q C 0.090 176.130 176.000 0.066 0.000 0.848 122 Q CA -0.112 55.662 55.803 -0.049 0.000 1.007 122 Q CB 0.798 29.386 28.738 -0.250 0.000 1.116 122 Q HN 0.209 nan 8.270 nan 0.000 0.481 123 S N 1.491 117.253 115.700 0.103 0.000 2.508 123 S HA 0.247 4.716 4.470 -0.001 0.000 0.284 123 S C -0.124 174.512 174.600 0.061 0.000 1.192 123 S CA -0.447 57.812 58.200 0.099 0.000 1.070 123 S CB 1.554 64.822 63.200 0.114 0.000 1.004 123 S HN 0.285 nan 8.310 nan 0.000 0.493 124 Q N 1.969 121.786 119.800 0.028 0.000 2.288 124 Q HA 0.201 4.541 4.340 -0.001 0.000 0.254 124 Q C -1.237 174.757 176.000 -0.011 0.000 0.932 124 Q CA -0.401 55.407 55.803 0.008 0.000 0.902 124 Q CB 0.727 29.461 28.738 -0.006 0.000 1.203 124 Q HN 0.519 nan 8.270 nan 0.000 0.415 125 D N 3.617 124.011 120.400 -0.011 0.000 2.453 125 D HA 0.092 4.731 4.640 -0.001 0.000 0.238 125 D C 0.691 176.970 176.300 -0.035 0.000 1.088 125 D CA -0.626 53.352 54.000 -0.038 0.000 0.854 125 D CB 1.449 42.219 40.800 -0.049 0.000 1.076 125 D HN 0.422 nan 8.370 nan 0.000 0.533 126 V N 2.491 122.375 119.914 -0.049 0.000 3.078 126 V HA 0.224 4.343 4.120 -0.001 0.000 0.265 126 V C 1.535 177.605 176.094 -0.041 0.000 1.122 126 V CA 0.983 63.254 62.300 -0.048 0.000 1.141 126 V CB -1.460 30.322 31.823 -0.069 0.000 0.735 126 V HN 0.739 nan 8.190 nan 0.000 0.498 127 G N 0.752 109.528 108.800 -0.039 0.000 2.596 127 G HA2 0.097 4.057 3.960 -0.001 0.000 0.295 127 G HA3 0.097 4.057 3.960 -0.001 0.000 0.295 127 G C 1.071 175.953 174.900 -0.030 0.000 1.240 127 G CA 0.899 45.980 45.100 -0.030 0.000 0.985 127 G HN 2.213 nan 8.290 nan 0.000 0.555 128 G N -2.582 106.202 108.800 -0.026 0.000 2.171 128 G HA2 0.259 4.219 3.960 -0.001 0.000 0.238 128 G HA3 0.259 4.219 3.960 -0.001 0.000 0.238 128 G C 0.730 175.613 174.900 -0.028 0.000 1.039 128 G CA 1.307 46.390 45.100 -0.028 0.000 0.759 128 G HN 2.418 nan 8.290 nan 0.000 0.501 129 V N -2.177 117.720 119.914 -0.029 0.000 2.881 129 V HA 0.976 5.095 4.120 -0.001 0.000 0.316 129 V C 0.602 176.672 176.094 -0.041 0.000 1.070 129 V CA -0.057 62.220 62.300 -0.038 0.000 0.976 129 V CB 1.666 33.459 31.823 -0.049 0.000 1.038 129 V HN 1.125 nan 8.190 nan 0.000 0.446 130 T N -0.281 114.241 114.554 -0.054 0.000 2.918 130 T HA 0.831 5.181 4.350 -0.001 0.000 0.283 130 T C 0.533 175.184 174.700 -0.083 0.000 1.001 130 T CA 0.285 62.351 62.100 -0.057 0.000 1.041 130 T CB 0.859 69.692 68.868 -0.059 0.000 1.028 130 T HN 2.719 nan 8.240 nan 0.000 0.511 131 G N 1.446 110.195 108.800 -0.085 0.000 2.610 131 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.304 131 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.304 131 G C -0.447 174.414 174.900 -0.064 0.000 1.309 131 G CA -0.481 44.532 45.100 -0.145 0.000 0.906 131 G HN 1.090 nan 8.290 nan 0.000 0.521 132 N N 0.325 118.984 118.700 -0.067 0.000 2.412 132 N HA 0.255 4.995 4.740 -0.001 0.000 0.254 132 N C 1.312 176.855 175.510 0.056 0.000 1.232 132 N CA 1.466 54.563 53.050 0.077 0.000 0.880 132 N CB 0.544 39.144 38.487 0.188 0.000 1.076 132 N HN 1.300 nan 8.380 nan 0.000 0.458 133 T N 0.584 115.183 114.554 0.074 0.000 3.192 133 T HA 0.058 4.408 4.350 -0.001 0.000 0.295 133 T C 1.307 176.051 174.700 0.074 0.000 0.947 133 T CA -0.426 61.713 62.100 0.066 0.000 0.916 133 T CB -0.092 68.802 68.868 0.044 0.000 1.169 133 T HN 0.309 nan 8.240 nan 0.000 0.540 134 L N 1.493 122.765 121.223 0.082 0.000 2.127 134 L HA 0.527 4.867 4.340 -0.001 0.000 0.203 134 L C -0.318 176.588 176.870 0.059 0.000 1.080 134 L CA 1.241 56.121 54.840 0.067 0.000 0.768 134 L CB -0.241 41.861 42.059 0.070 0.000 0.924 134 L HN 0.242 nan 8.230 nan 0.000 0.444 135 N N -0.138 118.612 118.700 0.084 0.000 2.397 135 N HA 0.531 5.271 4.740 -0.001 0.000 0.291 135 N C -0.817 174.763 175.510 0.117 0.000 1.065 135 N CA 0.305 53.398 53.050 0.071 0.000 0.884 135 N CB 1.969 40.502 38.487 0.078 0.000 1.551 135 N HN 0.284 nan 8.380 nan 0.000 0.487 136 G N 0.801 109.656 108.800 0.092 0.000 3.039 136 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.686 136 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.686 136 G C -0.194 174.896 174.900 0.315 0.000 1.066 136 G CA -0.650 44.589 45.100 0.231 0.000 0.774 136 G HN 0.854 nan 8.290 nan 0.000 0.591 137 H N 1.390 120.665 119.070 0.342 0.000 2.595 137 H HA 0.204 4.759 4.556 -0.001 0.000 0.265 137 H C 2.594 178.047 175.328 0.207 0.000 0.953 137 H CA 0.422 56.543 56.048 0.122 0.000 1.197 137 H CB 0.452 30.158 29.762 -0.094 0.000 1.438 137 H HN 0.506 nan 8.280 nan 0.000 0.531 138 I N 1.387 122.297 120.570 0.567 0.000 2.226 138 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 138 I C 2.107 178.269 176.117 0.074 0.000 1.100 138 I CA 1.364 62.892 61.300 0.379 0.000 1.374 138 I CB -0.032 38.084 38.000 0.193 0.000 1.057 138 I HN 0.326 nan 8.210 nan 0.000 0.413 139 I N -1.521 119.074 120.570 0.042 0.000 3.793 139 I HA 0.138 4.307 4.170 -0.001 0.000 0.315 139 I C 1.063 177.119 176.117 -0.102 0.000 1.275 139 I CA -0.312 60.911 61.300 -0.129 0.000 1.214 139 I CB -0.161 37.769 38.000 -0.117 0.000 1.018 139 I HN -0.057 nan 8.210 nan 0.000 0.439 140 R N 2.767 123.256 120.500 -0.018 0.000 2.399 140 R HA 0.319 4.658 4.340 -0.001 0.000 0.324 140 R C 1.041 177.270 176.300 -0.119 0.000 1.030 140 R CA 0.871 56.943 56.100 -0.046 0.000 0.984 140 R CB -0.383 29.899 30.300 -0.030 0.000 0.961 140 R HN 0.588 nan 8.270 nan 0.000 0.433 141 G N 3.633 112.357 108.800 -0.126 0.000 2.141 141 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.242 141 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.242 141 G C 0.465 175.259 174.900 -0.178 0.000 0.982 141 G CA 0.220 45.236 45.100 -0.140 0.000 0.662 141 G HN 0.571 nan 8.290 nan 0.000 0.527 142 L N 0.646 121.730 121.223 -0.231 0.000 2.141 142 L HA 0.210 4.550 4.340 -0.001 0.000 0.209 142 L C 1.658 178.364 176.870 -0.273 0.000 1.094 142 L CA 2.575 57.226 54.840 -0.315 0.000 0.763 142 L CB -0.086 41.652 42.059 -0.536 0.000 0.908 142 L HN 0.189 nan 8.230 nan 0.000 0.437 143 D N -0.621 119.641 120.400 -0.229 0.000 2.328 143 D HA 0.033 4.672 4.640 -0.001 0.000 0.221 143 D C 0.404 176.625 176.300 -0.131 0.000 1.072 143 D CA 0.193 54.089 54.000 -0.174 0.000 0.850 143 D CB 0.133 40.812 40.800 -0.203 0.000 0.922 143 D HN 0.431 nan 8.370 nan 0.000 0.516 144 D N 0.276 120.599 120.400 -0.129 0.000 2.564 144 D HA 0.044 4.684 4.640 -0.001 0.000 0.273 144 D C -0.491 175.753 176.300 -0.094 0.000 1.192 144 D CA -0.514 53.427 54.000 -0.098 0.000 1.080 144 D CB 1.694 42.439 40.800 -0.092 0.000 1.160 144 D HN -0.176 nan 8.370 nan 0.000 0.607 145 D N -0.870 119.482 120.400 -0.080 0.000 2.414 145 D HA 0.204 4.844 4.640 -0.001 0.000 0.242 145 D C 0.690 176.929 176.300 -0.102 0.000 1.129 145 D CA 0.071 54.023 54.000 -0.080 0.000 0.885 145 D CB 1.128 41.886 40.800 -0.071 0.000 1.198 145 D HN 0.316 nan 8.370 nan 0.000 0.437 146 A N 3.393 126.145 122.820 -0.114 0.000 2.024 146 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 146 A C 1.604 179.126 177.584 -0.104 0.000 1.164 146 A CA 1.528 53.467 52.037 -0.163 0.000 0.643 146 A CB -0.391 18.397 19.000 -0.353 0.000 0.806 146 A HN 0.686 nan 8.150 nan 0.000 0.451 147 D N -0.043 120.286 120.400 -0.118 0.000 2.378 147 D HA -0.027 4.612 4.640 -0.001 0.000 0.227 147 D C 0.663 176.896 176.300 -0.112 0.000 1.012 147 D CA 0.511 54.391 54.000 -0.200 0.000 0.905 147 D CB -0.091 40.582 40.800 -0.212 0.000 0.895 147 D HN 0.401 nan 8.370 nan 0.000 0.532 148 N N -0.300 118.340 118.700 -0.101 0.000 2.203 148 N HA 0.104 4.843 4.740 -0.001 0.000 0.207 148 N C 0.114 175.509 175.510 -0.191 0.000 1.130 148 N CA -0.067 52.963 53.050 -0.034 0.000 0.861 148 N CB 0.357 38.833 38.487 -0.018 0.000 1.005 148 N HN 0.221 nan 8.380 nan 0.000 0.507 149 M N 0.981 120.399 119.600 -0.303 0.000 2.246 149 M HA 0.000 4.479 4.480 -0.001 0.000 0.350 149 M C 1.470 177.450 176.300 -0.533 0.000 1.406 149 M CA -0.209 54.902 55.300 -0.315 0.000 1.089 149 M CB 1.066 33.532 32.600 -0.223 0.000 1.782 149 M HN -0.037 nan 8.290 nan 0.000 0.457 150 L N 4.151 125.137 121.223 -0.394 0.000 2.013 150 L HA -0.189 4.151 4.340 -0.001 0.000 0.212 150 L C 1.614 178.217 176.870 -0.444 0.000 1.073 150 L CA 2.247 56.830 54.840 -0.428 0.000 0.753 150 L CB -0.567 41.230 42.059 -0.437 0.000 0.890 150 L HN 0.648 nan 8.230 nan 0.000 0.432 151 F N -0.230 119.526 119.950 -0.324 0.000 2.408 151 F HA -0.115 4.411 4.527 -0.001 0.000 0.300 151 F C 2.656 178.093 175.800 -0.605 0.000 1.090 151 F CA 1.180 58.927 58.000 -0.421 0.000 1.427 151 F CB -0.503 38.213 39.000 -0.474 0.000 1.070 151 F HN 0.142 nan 8.300 nan 0.000 0.549 152 R N -0.404 119.909 120.500 -0.312 0.000 2.066 152 R HA -0.159 4.180 4.340 -0.001 0.000 0.232 152 R C 2.177 178.500 176.300 0.038 0.000 1.131 152 R CA 1.614 57.623 56.100 -0.153 0.000 0.955 152 R CB -0.391 29.697 30.300 -0.355 0.000 0.851 152 R HN 0.270 nan 8.270 nan 0.000 0.432 153 H N 0.361 119.429 119.070 -0.004 0.000 2.389 153 H HA -0.063 4.493 4.556 -0.001 0.000 0.299 153 H C 2.201 177.592 175.328 0.105 0.000 1.081 153 H CA 1.337 57.401 56.048 0.026 0.000 1.345 153 H CB -0.300 29.433 29.762 -0.048 0.000 1.393 153 H HN 0.263 nan 8.280 nan 0.000 0.520 154 I N 0.094 120.779 120.570 0.192 0.000 2.252 154 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 154 I C 2.038 178.402 176.117 0.412 0.000 1.102 154 I CA 0.780 62.228 61.300 0.248 0.000 1.385 154 I CB -0.261 37.863 38.000 0.205 0.000 1.064 154 I HN 0.010 nan 8.210 nan 0.000 0.414 155 F N 0.947 121.031 119.950 0.223 0.000 2.134 155 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 155 F C 2.362 178.228 175.800 0.110 0.000 1.097 155 F CA 1.216 59.289 58.000 0.122 0.000 1.264 155 F CB -1.192 37.910 39.000 0.170 0.000 1.001 155 F HN -0.000 nan 8.300 nan 0.000 0.479 156 L N -0.481 120.997 121.223 0.425 0.000 2.083 156 L HA -0.224 4.116 4.340 -0.001 0.000 0.209 156 L C 2.120 179.135 176.870 0.241 0.000 1.083 156 L CA 1.178 56.199 54.840 0.301 0.000 0.752 156 L CB -0.668 41.564 42.059 0.288 0.000 0.899 156 L HN 0.031 nan 8.230 nan 0.000 0.433 157 D N -0.432 120.133 120.400 0.275 0.000 2.117 157 D HA -0.174 4.465 4.640 -0.001 0.000 0.197 157 D C 2.276 178.756 176.300 0.300 0.000 0.987 157 D CA 2.043 56.248 54.000 0.343 0.000 0.829 157 D CB -0.271 40.722 40.800 0.321 0.000 0.961 157 D HN 0.417 nan 8.370 nan 0.000 0.460 158 T N -0.921 113.743 114.554 0.182 0.000 2.777 158 T HA -0.028 4.321 4.350 -0.001 0.000 0.266 158 T C 2.114 176.876 174.700 0.102 0.000 1.040 158 T CA 1.567 63.736 62.100 0.114 0.000 1.141 158 T CB -0.334 68.348 68.868 -0.309 0.000 0.868 158 T HN 0.076 nan 8.240 nan 0.000 0.444 159 A N 1.112 123.965 122.820 0.055 0.000 1.898 159 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 159 A C 2.477 180.064 177.584 0.006 0.000 1.181 159 A CA 1.666 53.717 52.037 0.024 0.000 0.620 159 A CB -0.949 18.065 19.000 0.023 0.000 0.819 159 A HN 0.650 nan 8.150 nan 0.000 0.442 160 Q N -1.017 118.796 119.800 0.021 0.000 2.079 160 Q HA -0.160 4.180 4.340 -0.001 0.000 0.200 160 Q C 1.995 177.839 176.000 -0.260 0.000 0.974 160 Q CA 1.567 57.328 55.803 -0.070 0.000 0.840 160 Q CB -0.190 28.562 28.738 0.023 0.000 0.898 160 Q HN 0.550 nan 8.270 nan 0.000 0.430 161 L N 0.469 121.542 121.223 -0.249 0.000 2.093 161 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 161 L C 2.138 178.896 176.870 -0.186 0.000 1.085 161 L CA 2.071 56.700 54.840 -0.352 0.000 0.755 161 L CB -0.790 41.233 42.059 -0.060 0.000 0.904 161 L HN 0.202 nan 8.230 nan 0.000 0.435 162 A N -0.540 122.242 122.820 -0.063 0.000 1.933 162 A HA -0.083 4.237 4.320 -0.001 0.000 0.218 162 A C 2.319 179.850 177.584 -0.089 0.000 1.175 162 A CA 1.581 53.591 52.037 -0.045 0.000 0.628 162 A CB -1.511 17.494 19.000 0.007 0.000 0.814 162 A HN 0.523 nan 8.150 nan 0.000 0.444 163 G N -0.333 108.405 108.800 -0.104 0.000 2.403 163 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.216 163 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.216 163 G C 1.514 176.330 174.900 -0.139 0.000 1.154 163 G CA 0.951 45.989 45.100 -0.104 0.000 0.784 163 G HN 0.466 nan 8.290 nan 0.000 0.538 164 I N 0.429 120.876 120.570 -0.206 0.000 2.252 164 I HA -0.146 4.023 4.170 -0.001 0.000 0.245 164 I C 2.736 178.727 176.117 -0.209 0.000 1.102 164 I CA 0.499 61.658 61.300 -0.234 0.000 1.385 164 I CB -0.132 37.645 38.000 -0.372 0.000 1.064 164 I HN 0.016 nan 8.210 nan 0.000 0.414 165 V N 0.492 120.282 119.914 -0.207 0.000 2.343 165 V HA -0.292 3.827 4.120 -0.001 0.000 0.247 165 V C 2.353 178.368 176.094 -0.133 0.000 1.051 165 V CA 1.796 63.986 62.300 -0.182 0.000 1.036 165 V CB -0.471 31.263 31.823 -0.149 0.000 0.654 165 V HN 0.404 nan 8.190 nan 0.000 0.451 166 M N 0.059 119.590 119.600 -0.114 0.000 2.460 166 M HA -0.081 4.398 4.480 -0.001 0.000 0.263 166 M C 1.380 177.626 176.300 -0.091 0.000 1.071 166 M CA 1.071 56.313 55.300 -0.096 0.000 1.096 166 M CB -0.316 32.235 32.600 -0.081 0.000 1.408 166 M HN 0.315 nan 8.290 nan 0.000 0.463 167 N N -0.093 118.547 118.700 -0.099 0.000 2.280 167 N HA 0.199 4.938 4.740 -0.001 0.000 0.192 167 N C -0.114 175.347 175.510 -0.080 0.000 1.109 167 N CA 0.244 53.243 53.050 -0.084 0.000 0.855 167 N CB 0.231 38.668 38.487 -0.083 0.000 0.974 167 N HN 0.364 nan 8.380 nan 0.000 0.482 168 M N 1.673 121.219 119.600 -0.091 0.000 2.228 168 M HA 0.085 4.564 4.480 -0.001 0.000 0.351 168 M C -0.960 175.312 176.300 -0.048 0.000 1.233 168 M CA -1.261 54.000 55.300 -0.064 0.000 1.129 168 M CB 0.761 33.326 32.600 -0.058 0.000 1.604 168 M HN -0.135 nan 8.290 nan 0.000 0.457 169 P HA -0.230 nan 4.420 nan 0.000 0.216 169 P C 0.671 177.937 177.300 -0.056 0.000 1.150 169 P CA 1.668 64.753 63.100 -0.025 0.000 0.843 169 P CB -0.172 31.530 31.700 0.004 0.000 0.787 170 E N 0.241 120.403 120.200 -0.063 0.000 2.479 170 E HA 0.048 4.397 4.350 -0.001 0.000 0.193 170 E C 0.110 176.452 176.600 -0.431 0.000 1.049 170 E CA 0.076 56.356 56.400 -0.200 0.000 0.870 170 E CB -0.349 29.292 29.700 -0.098 0.000 0.944 170 E HN 0.065 nan 8.360 nan 0.000 0.492 171 V N 2.574 122.342 119.914 -0.243 0.000 2.394 171 V HA 0.119 4.238 4.120 -0.001 0.000 0.282 171 V C -0.169 175.816 176.094 -0.182 0.000 1.031 171 V CA -0.886 61.273 62.300 -0.235 0.000 0.881 171 V CB 1.518 33.264 31.823 -0.127 0.000 0.982 171 V HN 0.079 nan 8.190 nan 0.000 0.451 172 D N 3.928 124.214 120.400 -0.190 0.000 2.352 172 D HA 0.051 4.690 4.640 -0.001 0.000 0.245 172 D C 1.379 177.604 176.300 -0.125 0.000 1.224 172 D CA -0.220 53.697 54.000 -0.139 0.000 0.879 172 D CB 1.213 41.931 40.800 -0.136 0.000 1.057 172 D HN 0.829 nan 8.370 nan 0.000 0.491 173 E N 2.539 122.680 120.200 -0.099 0.000 2.273 173 E HA -0.220 4.130 4.350 -0.001 0.000 0.198 173 E C 0.108 176.660 176.600 -0.081 0.000 1.002 173 E CA 1.052 57.400 56.400 -0.086 0.000 0.828 173 E CB 0.123 29.781 29.700 -0.070 0.000 0.747 173 E HN 0.363 nan 8.360 nan 0.000 0.491 174 D N 0.566 120.917 120.400 -0.082 0.000 2.339 174 D HA 0.065 4.705 4.640 -0.001 0.000 0.217 174 D C 0.293 176.536 176.300 -0.095 0.000 1.050 174 D CA 0.207 54.163 54.000 -0.074 0.000 0.856 174 D CB 0.264 41.028 40.800 -0.060 0.000 0.922 174 D HN 0.193 nan 8.370 nan 0.000 0.518 175 R N 0.714 121.137 120.500 -0.129 0.000 2.989 175 R HA 0.310 4.649 4.340 -0.001 0.000 0.340 175 R C -0.783 175.401 176.300 -0.194 0.000 1.205 175 R CA -0.180 55.813 56.100 -0.179 0.000 1.235 175 R CB 1.436 31.586 30.300 -0.249 0.000 1.394 175 R HN -0.162 nan 8.270 nan 0.000 0.598 176 V N 0.305 120.145 119.914 -0.123 0.000 2.459 176 V HA 0.653 4.772 4.120 -0.001 0.000 0.295 176 V C 0.523 176.591 176.094 -0.043 0.000 1.029 176 V CA -0.813 61.433 62.300 -0.090 0.000 0.874 176 V CB 1.851 33.631 31.823 -0.072 0.000 0.985 176 V HN 0.521 nan 8.190 nan 0.000 0.438 177 G N 2.616 111.413 108.800 -0.006 0.000 2.481 177 G HA2 0.764 4.723 3.960 -0.001 0.000 0.315 177 G HA3 0.764 4.723 3.960 -0.001 0.000 0.315 177 G C -0.948 173.954 174.900 0.004 0.000 1.231 177 G CA -0.600 44.514 45.100 0.024 0.000 0.968 177 G HN 0.999 nan 8.290 nan 0.000 0.482 178 V N -0.997 118.938 119.914 0.034 0.000 2.823 178 V HA 0.919 5.039 4.120 -0.001 0.000 0.312 178 V C -0.395 175.724 176.094 0.041 0.000 1.072 178 V CA -1.078 61.238 62.300 0.027 0.000 0.937 178 V CB 1.749 33.681 31.823 0.182 0.000 1.013 178 V HN 0.987 nan 8.190 nan 0.000 0.430 179 M N 2.714 122.304 119.600 -0.017 0.000 2.520 179 M HA 0.845 5.324 4.480 -0.001 0.000 0.280 179 M C -0.664 175.651 176.300 0.026 0.000 1.232 179 M CA 0.246 55.554 55.300 0.014 0.000 0.892 179 M CB 2.429 35.000 32.600 -0.048 0.000 1.728 179 M HN 1.524 nan 8.290 nan 0.000 0.475 180 G N 2.767 111.591 108.800 0.040 0.000 2.377 180 G HA2 0.536 4.496 3.960 -0.001 0.000 0.297 180 G HA3 0.536 4.496 3.960 -0.001 0.000 0.297 180 G C -3.724 171.127 174.900 -0.082 0.000 1.547 180 G CA -0.623 44.495 45.100 0.030 0.000 0.833 180 G HN 0.420 nan 8.290 nan 0.000 0.583 181 P HA 0.624 nan 4.420 nan 0.000 0.298 181 P C 0.581 177.694 177.300 -0.313 0.000 1.334 181 P CA 0.378 63.205 63.100 -0.455 0.000 0.942 181 P CB 2.345 33.809 31.700 -0.393 0.000 1.162 182 S N 1.672 117.099 115.700 -0.456 0.000 4.138 182 S HA -0.354 4.115 4.470 -0.001 0.000 0.574 182 S C 1.571 176.249 174.600 0.129 0.000 1.895 182 S CA 1.836 60.061 58.200 0.041 0.000 4.239 182 S CB -2.148 61.175 63.200 0.205 0.000 0.264 182 S HN 0.749 nan 8.310 nan 0.000 0.489 183 Q N 0.971 120.872 119.800 0.168 0.000 2.152 183 Q HA -0.106 4.234 4.340 -0.001 0.000 0.206 183 Q C 2.159 178.233 176.000 0.123 0.000 0.985 183 Q CA 2.226 58.172 55.803 0.237 0.000 0.863 183 Q CB -1.114 27.788 28.738 0.274 0.000 0.904 183 Q HN 0.806 nan 8.270 nan 0.000 0.422 184 G N -0.499 108.356 108.800 0.092 0.000 2.448 184 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.219 184 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.219 184 G C 1.241 176.178 174.900 0.062 0.000 1.127 184 G CA 0.623 45.788 45.100 0.109 0.000 0.766 184 G HN 0.523 nan 8.290 nan 0.000 0.552 185 G N 0.620 109.405 108.800 -0.025 0.000 2.403 185 G HA2 0.131 4.090 3.960 -0.001 0.000 0.216 185 G HA3 0.131 4.090 3.960 -0.001 0.000 0.216 185 G C 1.700 176.564 174.900 -0.060 0.000 1.154 185 G CA 1.210 46.271 45.100 -0.064 0.000 0.784 185 G HN 0.509 nan 8.290 nan 0.000 0.538 186 G N 0.855 109.624 108.800 -0.052 0.000 2.394 186 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.215 186 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.215 186 G C 1.773 176.507 174.900 -0.276 0.000 1.165 186 G CA 0.479 45.502 45.100 -0.130 0.000 0.784 186 G HN 0.399 nan 8.290 nan 0.000 0.535 187 L N 0.798 121.868 121.223 -0.254 0.000 2.093 187 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 187 L C 3.151 179.697 176.870 -0.541 0.000 1.085 187 L CA 0.984 55.525 54.840 -0.499 0.000 0.755 187 L CB -0.329 41.405 42.059 -0.541 0.000 0.904 187 L HN 0.170 nan 8.230 nan 0.000 0.435 188 S N 0.129 115.723 115.700 -0.176 0.000 2.368 188 S HA -0.128 4.341 4.470 -0.001 0.000 0.225 188 S C 1.972 176.521 174.600 -0.085 0.000 1.030 188 S CA 1.196 59.422 58.200 0.044 0.000 0.999 188 S CB -0.238 63.048 63.200 0.144 0.000 0.844 188 S HN 0.282 nan 8.310 nan 0.000 0.459 189 L N 1.007 122.139 121.223 -0.152 0.000 2.027 189 L HA -0.112 4.228 4.340 -0.001 0.000 0.206 189 L C 2.807 179.513 176.870 -0.273 0.000 1.074 189 L CA 1.219 55.959 54.840 -0.168 0.000 0.745 189 L CB -0.712 41.251 42.059 -0.159 0.000 0.898 189 L HN 0.313 nan 8.230 nan 0.000 0.433 190 A N -0.889 121.650 122.820 -0.468 0.000 1.902 190 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 190 A C 2.501 179.811 177.584 -0.456 0.000 1.181 190 A CA 1.859 53.498 52.037 -0.663 0.000 0.623 190 A CB -1.295 16.882 19.000 -1.372 0.000 0.818 190 A HN 0.594 nan 8.150 nan 0.000 0.443 191 C N -0.645 118.432 119.300 -0.372 0.000 2.436 191 C HA 0.052 4.512 4.460 -0.001 0.000 0.277 191 C C 3.146 178.070 174.990 -0.111 0.000 1.241 191 C CA 1.394 60.293 59.018 -0.199 0.000 1.721 191 C CB -1.306 26.383 27.740 -0.084 0.000 2.043 191 C HN 0.681 nan 8.230 nan 0.000 0.472 192 A N -0.197 122.572 122.820 -0.084 0.000 2.070 192 A HA 0.195 4.514 4.320 -0.001 0.000 0.220 192 A C 2.323 179.859 177.584 -0.079 0.000 1.159 192 A CA 1.995 54.002 52.037 -0.050 0.000 0.656 192 A CB -0.757 18.231 19.000 -0.020 0.000 0.800 192 A HN 0.843 nan 8.150 nan 0.000 0.453 193 A N -0.462 122.276 122.820 -0.136 0.000 1.903 193 A HA 0.192 4.512 4.320 -0.001 0.000 0.213 193 A C 1.990 179.487 177.584 -0.144 0.000 1.185 193 A CA 1.081 53.032 52.037 -0.143 0.000 0.628 193 A CB -0.359 18.520 19.000 -0.200 0.000 0.830 193 A HN 0.428 nan 8.150 nan 0.000 0.446 194 L N -1.031 120.084 121.223 -0.180 0.000 2.341 194 L HA 0.071 4.411 4.340 -0.001 0.000 0.214 194 L C 0.856 177.689 176.870 -0.062 0.000 1.115 194 L CA 0.628 55.388 54.840 -0.134 0.000 0.820 194 L CB 0.100 42.065 42.059 -0.156 0.000 0.944 194 L HN 0.344 nan 8.230 nan 0.000 0.452 195 E N -0.053 120.112 120.200 -0.059 0.000 2.795 195 E HA 0.215 4.565 4.350 -0.001 0.000 0.226 195 E C -2.036 174.545 176.600 -0.032 0.000 1.088 195 E CA -2.392 53.988 56.400 -0.034 0.000 0.812 195 E CB 0.891 30.575 29.700 -0.026 0.000 1.328 195 E HN -0.125 nan 8.360 nan 0.000 0.410 196 P HA -0.130 nan 4.420 nan 0.000 0.222 196 P C 0.744 178.032 177.300 -0.021 0.000 1.142 196 P CA 0.916 64.002 63.100 -0.024 0.000 0.788 196 P CB 0.213 31.902 31.700 -0.018 0.000 0.767 197 R N -1.004 119.482 120.500 -0.024 0.000 2.235 197 R HA 0.024 4.363 4.340 -0.001 0.000 0.213 197 R C 0.288 176.570 176.300 -0.029 0.000 1.059 197 R CA 0.135 56.218 56.100 -0.027 0.000 0.997 197 R CB -0.471 29.809 30.300 -0.033 0.000 0.884 197 R HN 0.081 nan 8.270 nan 0.000 0.462 198 V N 1.886 121.787 119.914 -0.022 0.000 2.557 198 V HA -0.117 4.003 4.120 -0.001 0.000 0.301 198 V C 1.385 177.471 176.094 -0.013 0.000 1.026 198 V CA 0.601 62.892 62.300 -0.014 0.000 1.137 198 V CB 1.009 32.834 31.823 0.003 0.000 0.917 198 V HN 0.191 nan 8.190 nan 0.000 0.484 199 R N 4.083 124.568 120.500 -0.025 0.000 2.112 199 R HA 0.144 4.484 4.340 -0.001 0.000 0.216 199 R C 0.425 176.709 176.300 -0.028 0.000 1.080 199 R CA 1.175 57.254 56.100 -0.035 0.000 0.996 199 R CB 0.256 30.517 30.300 -0.065 0.000 0.902 199 R HN 0.545 nan 8.270 nan 0.000 0.449 200 K N -0.021 120.371 120.400 -0.014 0.000 2.375 200 K HA 0.457 4.776 4.320 -0.001 0.000 0.249 200 K C -1.418 175.273 176.600 0.152 0.000 0.942 200 K CA -0.896 55.405 56.287 0.024 0.000 0.806 200 K CB 2.625 35.049 32.500 -0.127 0.000 1.227 200 K HN -0.162 nan 8.250 nan 0.000 0.430 201 V N 1.635 121.742 119.914 0.321 0.000 2.668 201 V HA 0.380 4.500 4.120 -0.001 0.000 0.304 201 V C -0.779 175.478 176.094 0.272 0.000 1.071 201 V CA -1.000 61.444 62.300 0.239 0.000 0.894 201 V CB 2.192 34.101 31.823 0.143 0.000 1.008 201 V HN 0.421 nan 8.190 nan 0.000 0.425 202 V N 3.222 123.251 119.914 0.192 0.000 2.407 202 V HA 0.549 4.668 4.120 -0.001 0.000 0.291 202 V C -0.004 176.149 176.094 0.098 0.000 1.018 202 V CA -0.187 62.204 62.300 0.152 0.000 0.842 202 V CB 1.847 33.780 31.823 0.182 0.000 0.996 202 V HN 0.862 nan 8.190 nan 0.000 0.426 203 S N 4.607 120.337 115.700 0.050 0.000 2.669 203 S HA 0.469 4.938 4.470 -0.001 0.000 0.315 203 S C -0.461 174.059 174.600 -0.133 0.000 1.106 203 S CA -0.633 57.548 58.200 -0.032 0.000 1.107 203 S CB 0.560 63.742 63.200 -0.030 0.000 0.990 203 S HN 0.788 nan 8.310 nan 0.000 0.471 204 E N 3.581 123.627 120.200 -0.256 0.000 2.146 204 E HA 0.207 4.556 4.350 -0.001 0.000 0.282 204 E C -0.768 175.409 176.600 -0.704 0.000 0.989 204 E CA -0.824 55.269 56.400 -0.512 0.000 0.799 204 E CB 0.445 29.773 29.700 -0.620 0.000 1.088 204 E HN 0.811 nan 8.360 nan 0.000 0.397 205 Y N 0.594 120.800 120.300 -0.157 0.000 3.003 205 Y HA -0.212 4.338 4.550 -0.001 0.000 0.211 205 Y C -2.174 173.763 175.900 0.062 0.000 1.192 205 Y CA -1.028 57.047 58.100 -0.043 0.000 0.795 205 Y CB -1.847 36.587 38.460 -0.044 0.000 1.172 205 Y HN 0.355 nan 8.280 nan 0.000 0.420 206 P HA 0.008 nan 4.420 nan 0.000 0.265 206 P C -0.085 177.356 177.300 0.235 0.000 1.193 206 P CA 0.216 63.363 63.100 0.078 0.000 0.765 206 P CB 0.926 32.629 31.700 0.005 0.000 0.823 207 F N 4.773 124.748 119.950 0.042 0.000 2.457 207 F HA 0.399 4.925 4.527 -0.001 0.000 0.330 207 F C 0.906 176.694 175.800 -0.020 0.000 1.069 207 F CA -0.876 57.146 58.000 0.037 0.000 1.009 207 F CB 0.552 39.518 39.000 -0.056 0.000 1.276 207 F HN 0.266 nan 8.300 nan 0.000 0.492 208 L N 1.971 122.768 121.223 -0.711 0.000 3.754 208 L HA -0.196 4.144 4.340 -0.001 0.000 0.410 208 L C -0.476 176.083 176.870 -0.519 0.000 1.230 208 L CA 0.619 55.115 54.840 -0.573 0.000 0.901 208 L CB -2.175 39.646 42.059 -0.396 0.000 1.982 208 L HN 0.621 nan 8.230 nan 0.000 0.822 209 S N -0.160 115.249 115.700 -0.484 0.000 2.538 209 S HA 0.557 5.026 4.470 -0.001 0.000 0.288 209 S C 0.098 174.436 174.600 -0.438 0.000 1.108 209 S CA 0.138 58.095 58.200 -0.406 0.000 0.971 209 S CB 1.897 65.012 63.200 -0.142 0.000 1.041 209 S HN 0.362 nan 8.310 nan 0.000 0.483 210 D N 2.653 122.829 120.400 -0.374 0.000 2.737 210 D HA -0.182 4.458 4.640 -0.001 0.000 0.238 210 D C 0.267 176.454 176.300 -0.189 0.000 1.157 210 D CA 0.930 54.817 54.000 -0.188 0.000 0.694 210 D CB -1.234 39.549 40.800 -0.027 0.000 1.021 210 D HN 0.637 nan 8.370 nan 0.000 0.420 211 Y N 0.316 120.608 120.300 -0.013 0.000 2.069 211 Y HA -0.303 4.246 4.550 -0.001 0.000 0.278 211 Y C 2.526 178.451 175.900 0.042 0.000 1.175 211 Y CA 1.930 60.037 58.100 0.012 0.000 1.134 211 Y CB -0.660 37.920 38.460 0.201 0.000 0.965 211 Y HN 0.170 nan 8.280 nan 0.000 0.498 212 K N 0.759 121.184 120.400 0.043 0.000 2.113 212 K HA -0.238 4.082 4.320 -0.001 0.000 0.208 212 K C 2.142 178.675 176.600 -0.112 0.000 1.047 212 K CA 1.611 57.601 56.287 -0.495 0.000 0.928 212 K CB -0.264 31.867 32.500 -0.615 0.000 0.716 212 K HN 0.093 nan 8.250 nan 0.000 0.446 213 R N 0.087 120.573 120.500 -0.024 0.000 2.081 213 R HA -0.028 4.311 4.340 -0.001 0.000 0.235 213 R C 1.912 178.216 176.300 0.007 0.000 1.131 213 R CA 1.695 57.806 56.100 0.018 0.000 0.960 213 R CB -0.806 29.545 30.300 0.086 0.000 0.856 213 R HN 0.117 nan 8.270 nan 0.000 0.436 214 V N -0.444 119.458 119.914 -0.020 0.000 2.287 214 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 214 V C 1.970 178.112 176.094 0.079 0.000 1.053 214 V CA 1.945 64.218 62.300 -0.044 0.000 1.027 214 V CB -0.742 30.878 31.823 -0.337 0.000 0.646 214 V HN 0.527 nan 8.190 nan 0.000 0.447 215 W N 1.364 122.663 121.300 -0.001 0.000 2.358 215 W HA -0.147 4.513 4.660 -0.001 0.000 0.303 215 W C 2.151 178.669 176.519 -0.002 0.000 1.208 215 W CA 1.698 59.086 57.345 0.070 0.000 1.274 215 W CB -0.259 29.316 29.460 0.192 0.000 1.138 215 W HN 0.277 nan 8.180 nan 0.000 0.515 216 D N 0.311 120.719 120.400 0.013 0.000 2.182 216 D HA -0.168 4.471 4.640 -0.001 0.000 0.201 216 D C 1.975 178.137 176.300 -0.231 0.000 0.986 216 D CA 1.528 55.426 54.000 -0.169 0.000 0.847 216 D CB -0.581 40.200 40.800 -0.031 0.000 0.942 216 D HN 0.274 nan 8.370 nan 0.000 0.467 217 L N 0.290 121.430 121.223 -0.138 0.000 2.591 217 L HA 0.006 4.345 4.340 -0.001 0.000 0.228 217 L C -0.083 176.720 176.870 -0.111 0.000 1.133 217 L CA 0.012 54.798 54.840 -0.091 0.000 0.880 217 L CB 0.004 42.063 42.059 0.001 0.000 1.033 217 L HN -0.145 nan 8.230 nan 0.000 0.450 218 D N -0.258 120.011 120.400 -0.218 0.000 2.870 218 D HA -0.173 4.467 4.640 -0.001 0.000 0.228 218 D C 0.501 176.761 176.300 -0.068 0.000 1.147 218 D CA 0.591 54.472 54.000 -0.199 0.000 0.757 218 D CB -0.739 39.959 40.800 -0.169 0.000 1.091 218 D HN 0.107 nan 8.370 nan 0.000 0.429 219 L N -0.640 120.575 121.223 -0.013 0.000 2.910 219 L HA 0.361 4.700 4.340 -0.001 0.000 0.252 219 L C 1.320 178.285 176.870 0.158 0.000 1.195 219 L CA 0.117 54.990 54.840 0.055 0.000 1.003 219 L CB -0.222 41.873 42.059 0.059 0.000 1.328 219 L HN 0.140 nan 8.230 nan 0.000 0.540 220 A N 1.419 124.351 122.820 0.187 0.000 3.048 220 A HA 0.332 4.652 4.320 -0.001 0.000 0.264 220 A C 0.741 178.517 177.584 0.321 0.000 1.796 220 A CA 0.017 52.258 52.037 0.340 0.000 1.445 220 A CB -0.641 18.649 19.000 0.483 0.000 1.074 220 A HN 0.462 nan 8.150 nan 0.000 0.621 221 K N -0.581 119.993 120.400 0.289 0.000 2.305 221 K HA 0.537 4.857 4.320 -0.001 0.000 0.268 221 K C -0.051 176.674 176.600 0.209 0.000 1.034 221 K CA -0.926 55.493 56.287 0.220 0.000 0.879 221 K CB 0.521 33.101 32.500 0.133 0.000 1.506 221 K HN 0.113 nan 8.250 nan 0.000 0.425 222 N N -0.284 118.494 118.700 0.130 0.000 1.293 222 N HA -0.368 4.372 4.740 -0.001 0.000 0.140 222 N C 1.240 176.815 175.510 0.107 0.000 0.753 222 N CA 2.157 55.254 53.050 0.077 0.000 0.979 222 N CB -1.688 36.816 38.487 0.029 0.000 1.228 222 N HN 0.755 nan 8.380 nan 0.000 0.509 223 A N -0.465 122.380 122.820 0.042 0.000 2.015 223 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 223 A C 1.508 179.238 177.584 0.243 0.000 1.163 223 A CA 1.762 53.808 52.037 0.015 0.000 0.646 223 A CB -0.582 18.142 19.000 -0.460 0.000 0.806 223 A HN 0.561 nan 8.150 nan 0.000 0.448 224 Y N -0.697 119.848 120.300 0.409 0.000 2.493 224 Y HA 0.136 4.685 4.550 -0.001 0.000 0.275 224 Y C 2.091 178.196 175.900 0.341 0.000 1.183 224 Y CA 0.296 58.653 58.100 0.428 0.000 1.258 224 Y CB -0.146 38.550 38.460 0.392 0.000 1.108 224 Y HN 0.440 nan 8.280 nan 0.000 0.521 225 Q N 1.881 121.918 119.800 0.395 0.000 2.152 225 Q HA -0.265 4.074 4.340 -0.001 0.000 0.206 225 Q C 2.005 178.198 176.000 0.321 0.000 0.985 225 Q CA 2.381 58.371 55.803 0.312 0.000 0.863 225 Q CB -0.206 28.663 28.738 0.219 0.000 0.904 225 Q HN 0.698 nan 8.270 nan 0.000 0.422 226 E N -0.461 119.936 120.200 0.328 0.000 2.209 226 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 226 E C 1.898 178.684 176.600 0.311 0.000 0.993 226 E CA 1.397 57.976 56.400 0.298 0.000 0.819 226 E CB -0.524 29.350 29.700 0.292 0.000 0.745 226 E HN 0.538 nan 8.360 nan 0.000 0.477 227 I N 1.506 122.289 120.570 0.356 0.000 2.226 227 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 227 I C 2.360 178.765 176.117 0.479 0.000 1.100 227 I CA 1.583 63.090 61.300 0.346 0.000 1.374 227 I CB -0.434 37.819 38.000 0.423 0.000 1.057 227 I HN 0.151 nan 8.210 nan 0.000 0.413 228 T N 0.068 114.918 114.554 0.492 0.000 2.777 228 T HA -0.158 4.192 4.350 -0.001 0.000 0.266 228 T C 1.498 176.429 174.700 0.384 0.000 1.040 228 T CA 1.398 63.797 62.100 0.500 0.000 1.141 228 T CB -0.260 68.848 68.868 0.400 0.000 0.868 228 T HN 0.297 nan 8.240 nan 0.000 0.444 229 D N 0.125 120.706 120.400 0.303 0.000 2.117 229 D HA -0.083 4.556 4.640 -0.001 0.000 0.197 229 D C 1.709 178.134 176.300 0.208 0.000 0.987 229 D CA 0.945 55.076 54.000 0.218 0.000 0.829 229 D CB -0.455 40.464 40.800 0.199 0.000 0.961 229 D HN 0.428 nan 8.370 nan 0.000 0.460 230 Y N 0.640 121.032 120.300 0.153 0.000 2.097 230 Y HA -0.288 4.262 4.550 -0.001 0.000 0.282 230 Y C 2.135 178.063 175.900 0.048 0.000 1.152 230 Y CA 1.585 59.760 58.100 0.125 0.000 1.136 230 Y CB -0.602 37.778 38.460 -0.134 0.000 0.975 230 Y HN -0.157 nan 8.280 nan 0.000 0.498 231 F N 0.254 120.232 119.950 0.046 0.000 2.102 231 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 231 F C 2.537 178.296 175.800 -0.069 0.000 1.105 231 F CA 1.932 59.875 58.000 -0.095 0.000 1.239 231 F CB -0.684 38.291 39.000 -0.042 0.000 0.991 231 F HN -0.094 nan 8.300 nan 0.000 0.474 232 R N -0.044 120.578 120.500 0.203 0.000 2.117 232 R HA -0.174 4.165 4.340 -0.001 0.000 0.243 232 R C 2.062 178.311 176.300 -0.084 0.000 1.143 232 R CA 1.538 57.693 56.100 0.092 0.000 0.968 232 R CB -0.561 29.798 30.300 0.097 0.000 0.863 232 R HN 0.336 nan 8.270 nan 0.000 0.444 233 L N -1.740 119.328 121.223 -0.259 0.000 2.221 233 L HA 0.047 4.387 4.340 -0.001 0.000 0.202 233 L C 1.324 177.710 176.870 -0.808 0.000 1.074 233 L CA 0.749 55.229 54.840 -0.600 0.000 0.795 233 L CB 0.040 41.543 42.059 -0.927 0.000 0.960 233 L HN 0.079 nan 8.230 nan 0.000 0.458 234 F N -1.511 118.200 119.950 -0.398 0.000 2.720 234 F HA 0.177 4.704 4.527 -0.001 0.000 0.301 234 F C 0.257 175.840 175.800 -0.362 0.000 1.103 234 F CA -0.199 57.521 58.000 -0.467 0.000 1.291 234 F CB 0.395 38.897 39.000 -0.830 0.000 1.086 234 F HN -0.065 nan 8.300 nan 0.000 0.592 235 D N -0.199 120.116 120.400 -0.141 0.000 3.449 235 D HA 0.132 4.771 4.640 -0.001 0.000 0.262 235 D C -1.964 174.436 176.300 0.166 0.000 1.343 235 D CA -1.350 52.660 54.000 0.017 0.000 0.787 235 D CB 0.563 41.373 40.800 0.017 0.000 1.412 235 D HN -0.167 nan 8.370 nan 0.000 0.652 236 P HA -0.156 nan 4.420 nan 0.000 0.217 236 P C 0.787 178.235 177.300 0.246 0.000 1.148 236 P CA 0.785 63.992 63.100 0.178 0.000 0.828 236 P CB 0.294 32.041 31.700 0.078 0.000 0.783 237 R N -1.846 118.776 120.500 0.204 0.000 2.427 237 R HA 0.120 4.459 4.340 -0.001 0.000 0.262 237 R C 0.126 176.587 176.300 0.268 0.000 0.943 237 R CA -0.315 55.897 56.100 0.187 0.000 1.081 237 R CB -0.703 29.663 30.300 0.110 0.000 1.166 237 R HN 0.426 nan 8.270 nan 0.000 0.534 238 H N 0.402 119.532 119.070 0.100 0.000 2.713 238 H HA -0.149 4.407 4.556 -0.001 0.000 0.311 238 H C 0.203 175.586 175.328 0.091 0.000 1.175 238 H CA 0.465 56.563 56.048 0.084 0.000 1.143 238 H CB -0.896 28.815 29.762 -0.086 0.000 1.434 238 H HN 0.465 nan 8.280 nan 0.000 0.418 239 E N 0.392 120.693 120.200 0.168 0.000 2.358 239 E HA -0.054 4.296 4.350 -0.001 0.000 0.195 239 E C 1.381 178.041 176.600 0.099 0.000 1.010 239 E CA 0.513 56.981 56.400 0.114 0.000 0.856 239 E CB 0.200 29.951 29.700 0.085 0.000 0.795 239 E HN 0.478 nan 8.360 nan 0.000 0.504 240 R N 0.305 120.872 120.500 0.112 0.000 2.629 240 R HA 0.116 4.455 4.340 -0.001 0.000 0.386 240 R C 1.189 177.562 176.300 0.122 0.000 1.071 240 R CA -0.088 56.065 56.100 0.088 0.000 1.104 240 R CB 0.381 30.712 30.300 0.052 0.000 1.370 240 R HN 0.117 nan 8.270 nan 0.000 0.574 241 E N 1.865 122.166 120.200 0.168 0.000 2.033 241 E HA -0.301 4.048 4.350 -0.001 0.000 0.199 241 E C 1.505 178.245 176.600 0.233 0.000 1.011 241 E CA 1.943 58.468 56.400 0.208 0.000 0.815 241 E CB 0.069 29.850 29.700 0.135 0.000 0.755 241 E HN 0.197 nan 8.360 nan 0.000 0.451 242 N N 0.271 119.069 118.700 0.164 0.000 2.104 242 N HA -0.193 4.546 4.740 -0.001 0.000 0.190 242 N C 1.541 177.108 175.510 0.096 0.000 1.024 242 N CA 1.866 55.002 53.050 0.144 0.000 0.853 242 N CB -0.011 38.527 38.487 0.085 0.000 1.008 242 N HN 0.265 nan 8.380 nan 0.000 0.424 243 E N -0.657 119.574 120.200 0.051 0.000 2.051 243 E HA -0.139 4.211 4.350 -0.001 0.000 0.192 243 E C 1.986 178.552 176.600 -0.057 0.000 0.991 243 E CA 1.314 57.714 56.400 -0.000 0.000 0.799 243 E CB -0.061 29.636 29.700 -0.004 0.000 0.748 243 E HN 0.143 nan 8.360 nan 0.000 0.449 244 V N 0.591 120.444 119.914 -0.102 0.000 2.261 244 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 244 V C 1.959 177.861 176.094 -0.320 0.000 1.047 244 V CA 1.824 63.937 62.300 -0.311 0.000 1.015 244 V CB -0.536 30.975 31.823 -0.520 0.000 0.642 244 V HN 0.228 nan 8.190 nan 0.000 0.446 245 F N 0.331 120.255 119.950 -0.043 0.000 2.234 245 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 245 F C 2.565 178.327 175.800 -0.063 0.000 1.087 245 F CA 1.678 59.658 58.000 -0.034 0.000 1.340 245 F CB -0.717 38.291 39.000 0.014 0.000 1.031 245 F HN 0.104 nan 8.300 nan 0.000 0.500 246 T N -0.489 114.108 114.554 0.071 0.000 2.777 246 T HA -0.201 4.149 4.350 -0.001 0.000 0.266 246 T C 1.936 176.525 174.700 -0.186 0.000 1.040 246 T CA 1.223 63.291 62.100 -0.053 0.000 1.141 246 T CB -0.189 68.641 68.868 -0.064 0.000 0.868 246 T HN 0.155 nan 8.240 nan 0.000 0.444 247 K N 0.781 121.091 120.400 -0.149 0.000 2.057 247 K HA 0.052 4.371 4.320 -0.001 0.000 0.207 247 K C 2.088 178.628 176.600 -0.099 0.000 1.049 247 K CA 0.931 57.145 56.287 -0.123 0.000 0.931 247 K CB -0.264 32.180 32.500 -0.094 0.000 0.714 247 K HN 0.275 nan 8.250 nan 0.000 0.440 248 L N 0.015 121.154 121.223 -0.141 0.000 2.353 248 L HA -0.080 4.259 4.340 -0.001 0.000 0.220 248 L C 2.307 179.231 176.870 0.090 0.000 1.133 248 L CA 0.888 55.638 54.840 -0.150 0.000 0.798 248 L CB -0.520 41.338 42.059 -0.336 0.000 0.922 248 L HN 0.417 nan 8.230 nan 0.000 0.445 249 G N -0.913 107.909 108.800 0.036 0.000 2.448 249 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.219 249 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.219 249 G C 1.198 176.215 174.900 0.195 0.000 1.127 249 G CA 0.356 45.493 45.100 0.062 0.000 0.766 249 G HN 0.282 nan 8.290 nan 0.000 0.552 250 Y N 0.864 121.267 120.300 0.171 0.000 2.274 250 Y HA -0.013 4.536 4.550 -0.001 0.000 0.290 250 Y C 2.397 178.623 175.900 0.545 0.000 1.145 250 Y CA 0.893 59.090 58.100 0.162 0.000 1.203 250 Y CB -0.121 37.961 38.460 -0.631 0.000 0.984 250 Y HN 0.386 nan 8.280 nan 0.000 0.533 251 I N -2.760 118.131 120.570 0.535 0.000 3.816 251 I HA 0.271 4.440 4.170 -0.001 0.000 0.334 251 I C -0.355 176.131 176.117 0.615 0.000 1.551 251 I CA -0.284 61.344 61.300 0.546 0.000 1.153 251 I CB 0.101 38.175 38.000 0.123 0.000 1.197 251 I HN -0.158 nan 8.210 nan 0.000 0.439 252 D N 2.350 123.077 120.400 0.546 0.000 2.347 252 D HA 0.100 4.739 4.640 -0.001 0.000 0.235 252 D C 1.500 177.897 176.300 0.160 0.000 1.149 252 D CA -0.236 53.921 54.000 0.261 0.000 0.850 252 D CB 2.073 42.968 40.800 0.157 0.000 1.061 252 D HN 0.193 nan 8.370 nan 0.000 0.487 253 V N 3.254 123.194 119.914 0.044 0.000 2.688 253 V HA -0.238 3.881 4.120 -0.001 0.000 0.256 253 V C 2.031 178.080 176.094 -0.074 0.000 1.084 253 V CA 1.947 64.216 62.300 -0.052 0.000 1.103 253 V CB -0.892 30.834 31.823 -0.161 0.000 0.688 253 V HN 0.619 nan 8.190 nan 0.000 0.480 254 K N 0.628 120.974 120.400 -0.091 0.000 2.283 254 K HA -0.124 4.195 4.320 -0.001 0.000 0.202 254 K C 1.641 178.162 176.600 -0.133 0.000 1.048 254 K CA 1.746 57.969 56.287 -0.107 0.000 0.948 254 K CB -0.472 31.956 32.500 -0.119 0.000 0.742 254 K HN 0.483 nan 8.250 nan 0.000 0.458 255 N N 0.753 119.365 118.700 -0.147 0.000 2.416 255 N HA 0.025 4.764 4.740 -0.001 0.000 0.177 255 N C 1.562 176.975 175.510 -0.162 0.000 1.036 255 N CA 0.682 53.531 53.050 -0.335 0.000 0.901 255 N CB 0.103 38.160 38.487 -0.717 0.000 0.976 255 N HN 0.239 nan 8.380 nan 0.000 0.444 256 L N 0.272 121.525 121.223 0.050 0.000 2.307 256 L HA 0.184 4.523 4.340 -0.001 0.000 0.211 256 L C 2.237 179.086 176.870 -0.035 0.000 1.099 256 L CA 0.175 55.059 54.840 0.073 0.000 0.816 256 L CB -0.276 41.732 42.059 -0.084 0.000 0.952 256 L HN 0.004 nan 8.230 nan 0.000 0.455 257 A N 1.676 124.454 122.820 -0.070 0.000 2.009 257 A HA -0.296 4.024 4.320 -0.001 0.000 0.222 257 A C 2.272 179.817 177.584 -0.065 0.000 1.175 257 A CA 2.362 54.351 52.037 -0.079 0.000 0.651 257 A CB -0.558 18.390 19.000 -0.087 0.000 0.815 257 A HN 0.586 nan 8.150 nan 0.000 0.459 258 K N -0.641 119.729 120.400 -0.051 0.000 2.280 258 K HA -0.103 4.217 4.320 -0.001 0.000 0.202 258 K C 1.702 178.291 176.600 -0.018 0.000 1.047 258 K CA 1.361 57.626 56.287 -0.038 0.000 0.942 258 K CB -0.208 32.276 32.500 -0.028 0.000 0.739 258 K HN 0.466 nan 8.250 nan 0.000 0.457 259 R N 0.746 121.240 120.500 -0.011 0.000 2.276 259 R HA 0.227 4.566 4.340 -0.001 0.000 0.196 259 R C 0.441 176.724 176.300 -0.027 0.000 0.961 259 R CA -0.035 56.059 56.100 -0.009 0.000 1.024 259 R CB -0.122 30.173 30.300 -0.009 0.000 0.940 259 R HN 0.185 nan 8.270 nan 0.000 0.480 260 I N 2.301 122.847 120.570 -0.039 0.000 2.668 260 I HA -0.093 4.076 4.170 -0.001 0.000 0.285 260 I C 0.955 177.060 176.117 -0.020 0.000 1.168 260 I CA 0.408 61.687 61.300 -0.035 0.000 1.424 260 I CB 0.683 38.660 38.000 -0.038 0.000 1.377 260 I HN -0.075 nan 8.210 nan 0.000 0.560 261 K N 4.554 124.947 120.400 -0.012 0.000 2.365 261 K HA 0.218 4.538 4.320 -0.001 0.000 0.195 261 K C 0.780 177.384 176.600 0.007 0.000 1.079 261 K CA 0.051 56.335 56.287 -0.005 0.000 0.979 261 K CB 0.070 32.566 32.500 -0.008 0.000 0.929 261 K HN 0.713 nan 8.250 nan 0.000 0.523 262 G N 1.757 110.566 108.800 0.014 0.000 2.606 262 G HA2 0.131 4.090 3.960 -0.001 0.000 0.252 262 G HA3 0.131 4.090 3.960 -0.001 0.000 0.252 262 G C -0.513 174.433 174.900 0.077 0.000 1.206 262 G CA -0.387 44.733 45.100 0.033 0.000 0.861 262 G HN -0.012 nan 8.290 nan 0.000 0.561 263 D N -0.880 119.589 120.400 0.115 0.000 2.399 263 D HA 0.309 4.949 4.640 -0.001 0.000 0.241 263 D C 0.109 176.630 176.300 0.367 0.000 1.133 263 D CA 0.265 54.406 54.000 0.234 0.000 0.890 263 D CB 1.689 42.663 40.800 0.289 0.000 1.201 263 D HN 0.040 nan 8.370 nan 0.000 0.432 264 V N 2.075 122.162 119.914 0.289 0.000 2.588 264 V HA 0.356 4.475 4.120 -0.001 0.000 0.304 264 V C -0.571 175.492 176.094 -0.052 0.000 1.042 264 V CA -0.922 61.478 62.300 0.168 0.000 0.877 264 V CB 1.970 33.853 31.823 0.100 0.000 0.996 264 V HN 0.297 nan 8.190 nan 0.000 0.425 265 L N 5.945 126.997 121.223 -0.285 0.000 2.349 265 L HA 0.766 5.105 4.340 -0.001 0.000 0.278 265 L C -0.584 176.253 176.870 -0.056 0.000 0.996 265 L CA 0.038 54.631 54.840 -0.411 0.000 0.825 265 L CB 1.446 42.862 42.059 -1.072 0.000 1.243 265 L HN 0.690 nan 8.230 nan 0.000 0.412 266 M N 4.415 123.998 119.600 -0.028 0.000 2.716 266 M HA 0.705 5.185 4.480 -0.001 0.000 0.307 266 M C -0.893 175.271 176.300 -0.228 0.000 1.223 266 M CA -0.743 54.498 55.300 -0.099 0.000 0.871 266 M CB 2.285 34.794 32.600 -0.152 0.000 1.739 266 M HN 0.781 nan 8.290 nan 0.000 0.475 267 C N -0.106 118.939 119.300 -0.425 0.000 2.898 267 C HA 0.971 5.430 4.460 -0.001 0.000 0.304 267 C C -1.059 173.792 174.990 -0.231 0.000 1.237 267 C CA -0.913 57.826 59.018 -0.464 0.000 1.529 267 C CB 1.331 28.368 27.740 -1.170 0.000 2.021 267 C HN 0.835 nan 8.230 nan 0.000 0.474 268 V N 1.798 121.670 119.914 -0.071 0.000 2.851 268 V HA 0.863 4.982 4.120 -0.001 0.000 0.307 268 V C 0.035 176.212 176.094 0.138 0.000 1.129 268 V CA 0.614 62.928 62.300 0.022 0.000 0.932 268 V CB 1.994 33.781 31.823 -0.059 0.000 1.024 268 V HN 1.641 nan 8.190 nan 0.000 0.426 269 G N 5.106 113.988 108.800 0.137 0.000 2.335 269 G HA2 0.505 4.464 3.960 -0.001 0.000 0.314 269 G HA3 0.505 4.464 3.960 -0.001 0.000 0.314 269 G C 0.415 175.438 174.900 0.205 0.000 1.129 269 G CA -0.578 44.634 45.100 0.187 0.000 0.912 269 G HN 0.883 nan 8.290 nan 0.000 0.443 270 L N 2.236 123.576 121.223 0.196 0.000 2.456 270 L HA 0.002 4.341 4.340 -0.001 0.000 0.224 270 L C 1.819 178.812 176.870 0.204 0.000 1.148 270 L CA 0.471 55.398 54.840 0.145 0.000 0.825 270 L CB -0.122 41.981 42.059 0.074 0.000 0.937 270 L HN 0.445 nan 8.230 nan 0.000 0.450 271 M N -1.373 118.385 119.600 0.264 0.000 2.371 271 M HA 0.151 4.630 4.480 -0.001 0.000 0.246 271 M C 0.181 176.671 176.300 0.317 0.000 1.103 271 M CA 0.044 55.552 55.300 0.347 0.000 1.010 271 M CB -0.563 32.142 32.600 0.175 0.000 1.457 271 M HN -0.051 nan 8.290 nan 0.000 0.486 272 D N 1.953 122.547 120.400 0.323 0.000 2.346 272 D HA 0.079 4.719 4.640 -0.001 0.000 0.260 272 D C 0.657 177.060 176.300 0.172 0.000 1.252 272 D CA 0.449 54.575 54.000 0.210 0.000 0.895 272 D CB 0.842 41.773 40.800 0.219 0.000 1.097 272 D HN 0.333 nan 8.370 nan 0.000 0.489 273 Q N 2.190 121.902 119.800 -0.147 0.000 2.384 273 Q HA 0.046 4.386 4.340 -0.001 0.000 0.207 273 Q C 1.789 177.736 176.000 -0.088 0.000 0.904 273 Q CA 0.074 55.648 55.803 -0.381 0.000 0.933 273 Q CB 0.885 29.243 28.738 -0.633 0.000 1.077 273 Q HN 0.374 nan 8.270 nan 0.000 0.522 274 V N 0.023 119.904 119.914 -0.055 0.000 2.323 274 V HA -0.133 3.987 4.120 -0.001 0.000 0.244 274 V C 0.966 177.149 176.094 0.147 0.000 1.041 274 V CA 0.963 63.206 62.300 -0.095 0.000 1.025 274 V CB 0.267 31.748 31.823 -0.569 0.000 0.656 274 V HN 0.300 nan 8.190 nan 0.000 0.451 275 C N 1.515 120.951 119.300 0.227 0.000 2.492 275 C HA 0.458 4.917 4.460 -0.001 0.000 0.284 275 C C -2.485 172.714 174.990 0.349 0.000 1.082 275 C CA -1.548 57.722 59.018 0.420 0.000 1.555 275 C CB -0.015 28.025 27.740 0.500 0.000 1.798 275 C HN 0.325 nan 8.230 nan 0.000 0.413 276 P HA 0.026 nan 4.420 nan 0.000 0.263 276 P C -1.871 175.600 177.300 0.284 0.000 1.175 276 P CA -0.216 63.090 63.100 0.343 0.000 0.761 276 P CB 0.357 32.212 31.700 0.260 0.000 0.794 277 P HA -0.266 nan 4.420 nan 0.000 0.217 277 P C 1.513 178.991 177.300 0.297 0.000 1.151 277 P CA 1.991 65.247 63.100 0.260 0.000 0.849 277 P CB -0.278 31.520 31.700 0.163 0.000 0.787 278 S N -1.239 114.547 115.700 0.143 0.000 2.382 278 S HA -0.178 4.291 4.470 -0.001 0.000 0.228 278 S C 2.002 176.798 174.600 0.328 0.000 1.027 278 S CA 2.007 60.262 58.200 0.092 0.000 0.991 278 S CB -2.167 60.828 63.200 -0.341 0.000 0.823 278 S HN 0.313 nan 8.310 nan 0.000 0.469 279 T N 0.071 114.769 114.554 0.241 0.000 2.867 279 T HA 0.045 4.395 4.350 -0.001 0.000 0.268 279 T C 1.767 176.584 174.700 0.195 0.000 1.057 279 T CA 1.049 63.279 62.100 0.218 0.000 1.136 279 T CB -0.879 68.059 68.868 0.116 0.000 0.874 279 T HN 0.243 nan 8.240 nan 0.000 0.466 280 V N 0.227 120.267 119.914 0.210 0.000 2.323 280 V HA 0.034 4.153 4.120 -0.001 0.000 0.244 280 V C 2.313 178.470 176.094 0.104 0.000 1.041 280 V CA 1.407 63.781 62.300 0.122 0.000 1.025 280 V CB -0.869 31.001 31.823 0.078 0.000 0.656 280 V HN 0.399 nan 8.190 nan 0.000 0.451 281 F N 0.596 120.642 119.950 0.159 0.000 2.293 281 F HA -0.053 4.473 4.527 -0.001 0.000 0.300 281 F C 2.352 178.270 175.800 0.196 0.000 1.086 281 F CA 1.090 59.212 58.000 0.202 0.000 1.375 281 F CB -0.479 38.635 39.000 0.191 0.000 1.045 281 F HN 0.085 nan 8.300 nan 0.000 0.516 282 A N -0.058 122.961 122.820 0.331 0.000 1.902 282 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 282 A C 2.400 179.993 177.584 0.016 0.000 1.181 282 A CA 1.723 53.799 52.037 0.064 0.000 0.623 282 A CB -1.206 17.796 19.000 0.003 0.000 0.818 282 A HN 0.304 nan 8.150 nan 0.000 0.443 283 A N -1.558 121.290 122.820 0.046 0.000 1.873 283 A HA -0.070 4.250 4.320 -0.001 0.000 0.215 283 A C 2.159 179.756 177.584 0.023 0.000 1.186 283 A CA 1.603 53.640 52.037 -0.001 0.000 0.616 283 A CB -0.854 18.142 19.000 -0.007 0.000 0.823 283 A HN 0.715 nan 8.150 nan 0.000 0.442 284 Y N 1.528 121.791 120.300 -0.061 0.000 2.181 284 Y HA -0.193 4.357 4.550 -0.001 0.000 0.288 284 Y C 1.833 177.721 175.900 -0.019 0.000 1.146 284 Y CA 2.083 60.139 58.100 -0.074 0.000 1.164 284 Y CB -0.203 38.153 38.460 -0.174 0.000 0.982 284 Y HN 0.316 nan 8.280 nan 0.000 0.515 285 N N 0.342 119.047 118.700 0.009 0.000 2.550 285 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 285 N C 0.685 176.114 175.510 -0.134 0.000 1.110 285 N CA 0.729 53.733 53.050 -0.076 0.000 0.912 285 N CB -0.288 38.243 38.487 0.074 0.000 0.968 285 N HN 0.511 nan 8.380 nan 0.000 0.448 286 N N 0.335 118.957 118.700 -0.131 0.000 2.280 286 N HA 0.149 4.888 4.740 -0.001 0.000 0.192 286 N C 0.079 175.510 175.510 -0.131 0.000 1.109 286 N CA -0.041 52.934 53.050 -0.125 0.000 0.855 286 N CB 1.160 39.577 38.487 -0.118 0.000 0.974 286 N HN 0.222 nan 8.380 nan 0.000 0.482 287 I N 1.395 121.858 120.570 -0.178 0.000 2.496 287 I HA 0.002 4.171 4.170 -0.001 0.000 0.285 287 I C 1.274 177.299 176.117 -0.154 0.000 1.080 287 I CA 0.202 61.404 61.300 -0.162 0.000 1.404 287 I CB 1.019 38.901 38.000 -0.197 0.000 1.403 287 I HN -0.098 nan 8.210 nan 0.000 0.539 288 Q N 3.361 123.103 119.800 -0.097 0.000 2.319 288 Q HA 0.073 4.413 4.340 -0.001 0.000 0.209 288 Q C 0.638 176.606 176.000 -0.053 0.000 0.884 288 Q CA -0.096 55.662 55.803 -0.074 0.000 0.938 288 Q CB 0.595 29.303 28.738 -0.050 0.000 1.098 288 Q HN 0.844 nan 8.270 nan 0.000 0.517 289 S N 0.256 115.928 115.700 -0.046 0.000 2.686 289 S HA 0.263 4.732 4.470 -0.001 0.000 0.270 289 S C 0.021 174.617 174.600 -0.007 0.000 1.194 289 S CA -0.924 57.267 58.200 -0.016 0.000 0.990 289 S CB 1.171 64.372 63.200 0.002 0.000 1.029 289 S HN 0.062 nan 8.310 nan 0.000 0.560 290 K N 1.437 121.854 120.400 0.029 0.000 2.472 290 K HA 0.090 4.410 4.320 -0.001 0.000 0.280 290 K C -0.119 176.529 176.600 0.080 0.000 1.028 290 K CA 0.197 56.518 56.287 0.057 0.000 1.045 290 K CB 0.012 32.562 32.500 0.084 0.000 0.902 290 K HN 0.775 nan 8.250 nan 0.000 0.478 291 K N 1.889 122.333 120.400 0.074 0.000 2.499 291 K HA 0.480 4.799 4.320 -0.001 0.000 0.277 291 K C -1.678 175.035 176.600 0.189 0.000 1.025 291 K CA -1.091 55.263 56.287 0.112 0.000 0.900 291 K CB 1.774 34.277 32.500 0.005 0.000 1.494 291 K HN 0.464 nan 8.250 nan 0.000 0.442 292 D N -0.029 120.531 120.400 0.267 0.000 2.706 292 D HA 0.417 5.057 4.640 -0.001 0.000 0.227 292 D C -1.940 174.359 176.300 -0.002 0.000 1.233 292 D CA -0.504 53.601 54.000 0.176 0.000 0.768 292 D CB 1.909 42.740 40.800 0.051 0.000 1.490 292 D HN 0.650 nan 8.370 nan 0.000 0.458 293 I N 2.001 122.432 120.570 -0.232 0.000 2.534 293 I HA 0.416 4.585 4.170 -0.001 0.000 0.288 293 I C -1.159 174.814 176.117 -0.240 0.000 1.077 293 I CA -0.751 60.286 61.300 -0.439 0.000 1.051 293 I CB 1.204 38.518 38.000 -1.144 0.000 1.234 293 I HN 0.096 nan 8.210 nan 0.000 0.425 294 K N 7.066 127.391 120.400 -0.125 0.000 2.227 294 K HA 0.434 4.754 4.320 -0.001 0.000 0.280 294 K C -0.876 175.629 176.600 -0.157 0.000 1.041 294 K CA -0.535 55.697 56.287 -0.091 0.000 0.905 294 K CB 1.720 34.305 32.500 0.141 0.000 1.068 294 K HN 0.345 nan 8.250 nan 0.000 0.470 295 V N 4.214 123.989 119.914 -0.232 0.000 2.407 295 V HA 0.249 4.368 4.120 -0.001 0.000 0.278 295 V C -0.727 175.179 176.094 -0.313 0.000 1.037 295 V CA -0.743 61.478 62.300 -0.132 0.000 0.900 295 V CB 0.335 32.151 31.823 -0.013 0.000 0.983 295 V HN 0.533 nan 8.190 nan 0.000 0.459 296 Y N 5.836 126.137 120.300 0.002 0.000 2.712 296 Y HA 0.329 4.878 4.550 -0.001 0.000 0.328 296 Y C -1.727 174.257 175.900 0.140 0.000 0.995 296 Y CA -2.074 56.056 58.100 0.049 0.000 1.283 296 Y CB 1.396 39.812 38.460 -0.073 0.000 1.092 296 Y HN 0.515 nan 8.280 nan 0.000 0.519 297 P HA -0.196 nan 4.420 nan 0.000 0.216 297 P C 0.469 177.868 177.300 0.165 0.000 1.154 297 P CA 1.766 64.951 63.100 0.141 0.000 0.865 297 P CB 0.389 32.136 31.700 0.079 0.000 0.789 298 D N -3.353 117.177 120.400 0.217 0.000 2.340 298 D HA 0.060 4.699 4.640 -0.001 0.000 0.217 298 D C 0.045 176.336 176.300 -0.015 0.000 1.081 298 D CA 0.254 54.308 54.000 0.090 0.000 0.842 298 D CB 0.004 40.814 40.800 0.017 0.000 0.934 298 D HN 0.237 nan 8.370 nan 0.000 0.511 299 Y N 0.536 120.884 120.300 0.080 0.000 2.457 299 Y HA 0.514 5.064 4.550 -0.001 0.000 0.333 299 Y C 1.250 177.150 175.900 0.000 0.000 1.119 299 Y CA -0.616 57.493 58.100 0.015 0.000 1.143 299 Y CB 1.823 40.260 38.460 -0.037 0.000 1.230 299 Y HN -0.185 nan 8.280 nan 0.000 0.469 300 G N -0.687 108.152 108.800 0.064 0.000 3.019 300 G HA2 0.057 4.016 3.960 -0.001 0.000 0.152 300 G HA3 0.057 4.016 3.960 -0.001 0.000 0.152 300 G C -1.147 173.701 174.900 -0.087 0.000 1.320 300 G CA -0.527 44.592 45.100 0.031 0.000 1.013 300 G HN 0.635 nan 8.290 nan 0.000 0.593 301 H N 1.234 120.180 119.070 -0.206 0.000 3.092 301 H HA 0.395 4.950 4.556 -0.001 0.000 0.263 301 H C 0.044 175.109 175.328 -0.438 0.000 1.611 301 H CA 0.256 56.071 56.048 -0.388 0.000 1.457 301 H CB -0.752 28.920 29.762 -0.150 0.000 1.731 301 H HN 0.540 nan 8.280 nan 0.000 0.532 302 E N 2.189 121.926 120.200 -0.771 0.000 2.416 302 E HA 0.368 4.718 4.350 -0.001 0.000 0.280 302 E C -3.229 173.188 176.600 -0.304 0.000 1.055 302 E CA -2.575 53.598 56.400 -0.378 0.000 0.825 302 E CB 0.960 30.597 29.700 -0.105 0.000 1.312 302 E HN 0.133 nan 8.360 nan 0.000 0.452 303 P HA 0.090 nan 4.420 nan 0.000 0.268 303 P C -0.956 176.267 177.300 -0.128 0.000 1.204 303 P CA 0.318 63.427 63.100 0.015 0.000 0.768 303 P CB 0.351 32.085 31.700 0.056 0.000 0.842 304 M N 3.215 122.588 119.600 -0.379 0.000 2.129 304 M HA 0.282 4.762 4.480 -0.001 0.000 0.348 304 M C 0.564 176.505 176.300 -0.599 0.000 1.116 304 M CA -0.291 54.420 55.300 -0.981 0.000 1.022 304 M CB 1.033 32.514 32.600 -1.864 0.000 1.599 304 M HN 0.136 nan 8.290 nan 0.000 0.449 305 R N 1.850 122.092 120.500 -0.429 0.000 2.494 305 R HA 0.087 4.426 4.340 -0.001 0.000 0.291 305 R C 1.184 177.486 176.300 0.004 0.000 0.953 305 R CA 1.285 57.339 56.100 -0.077 0.000 1.098 305 R CB -0.233 30.120 30.300 0.088 0.000 0.911 305 R HN 1.098 nan 8.270 nan 0.000 0.407 306 G N 2.606 111.433 108.800 0.044 0.000 2.253 306 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.251 306 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.251 306 G C 0.545 175.504 174.900 0.097 0.000 0.998 306 G CA 0.324 45.471 45.100 0.079 0.000 0.621 306 G HN 0.630 nan 8.290 nan 0.000 0.524 307 F N 2.491 122.426 119.950 -0.025 0.000 2.234 307 F HA 0.220 4.747 4.527 -0.001 0.000 0.299 307 F C 2.428 178.226 175.800 -0.004 0.000 1.087 307 F CA 2.359 60.358 58.000 -0.002 0.000 1.340 307 F CB -0.466 38.471 39.000 -0.105 0.000 1.031 307 F HN 0.200 nan 8.300 nan 0.000 0.500 308 G N -0.147 108.647 108.800 -0.009 0.000 2.440 308 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 308 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 308 G C 1.358 176.179 174.900 -0.131 0.000 1.154 308 G CA 1.160 46.229 45.100 -0.052 0.000 0.767 308 G HN 0.308 nan 8.290 nan 0.000 0.552 309 D N 0.328 120.662 120.400 -0.110 0.000 2.144 309 D HA -0.023 4.616 4.640 -0.001 0.000 0.200 309 D C 2.669 178.886 176.300 -0.138 0.000 0.978 309 D CA 0.325 54.262 54.000 -0.105 0.000 0.833 309 D CB -0.212 40.552 40.800 -0.061 0.000 0.961 309 D HN 0.298 nan 8.370 nan 0.000 0.470 310 L N 0.576 121.671 121.223 -0.214 0.000 2.046 310 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 310 L C 2.502 179.202 176.870 -0.284 0.000 1.077 310 L CA 1.108 55.801 54.840 -0.245 0.000 0.747 310 L CB -0.435 41.432 42.059 -0.320 0.000 0.896 310 L HN -0.018 nan 8.230 nan 0.000 0.432 311 A N -0.255 122.270 122.820 -0.491 0.000 1.902 311 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 311 A C 2.328 179.941 177.584 0.049 0.000 1.181 311 A CA 1.978 53.854 52.037 -0.268 0.000 0.623 311 A CB -0.495 18.323 19.000 -0.302 0.000 0.818 311 A HN 0.438 nan 8.150 nan 0.000 0.443 312 M N -1.228 118.370 119.600 -0.003 0.000 2.099 312 M HA -0.170 4.310 4.480 -0.001 0.000 0.262 312 M C 2.107 178.411 176.300 0.006 0.000 1.067 312 M CA 1.577 56.870 55.300 -0.012 0.000 1.124 312 M CB -0.182 32.265 32.600 -0.255 0.000 1.353 312 M HN 0.307 nan 8.290 nan 0.000 0.410 313 Q N -0.304 119.496 119.800 0.001 0.000 2.181 313 Q HA -0.189 4.151 4.340 -0.001 0.000 0.205 313 Q C 1.885 177.951 176.000 0.111 0.000 0.980 313 Q CA 1.658 57.483 55.803 0.037 0.000 0.862 313 Q CB -0.726 28.027 28.738 0.024 0.000 0.905 313 Q HN 0.622 nan 8.270 nan 0.000 0.429 314 F N 0.648 120.584 119.950 -0.023 0.000 2.113 314 F HA -0.156 4.370 4.527 -0.001 0.000 0.297 314 F C 2.022 177.856 175.800 0.056 0.000 1.103 314 F CA 1.134 59.138 58.000 0.007 0.000 1.248 314 F CB -0.102 38.883 39.000 -0.025 0.000 0.999 314 F HN -0.014 nan 8.300 nan 0.000 0.475 315 M N -0.073 119.573 119.600 0.077 0.000 2.229 315 M HA -0.123 4.356 4.480 -0.001 0.000 0.264 315 M C 2.250 178.632 176.300 0.136 0.000 1.063 315 M CA 1.238 56.569 55.300 0.051 0.000 1.114 315 M CB -1.258 31.439 32.600 0.162 0.000 1.387 315 M HN 0.237 nan 8.290 nan 0.000 0.420 316 L N -0.203 121.093 121.223 0.122 0.000 2.450 316 L HA -0.167 4.172 4.340 -0.001 0.000 0.224 316 L C 1.860 178.842 176.870 0.187 0.000 1.149 316 L CA 0.657 55.633 54.840 0.226 0.000 0.816 316 L CB -0.520 41.630 42.059 0.152 0.000 0.932 316 L HN 0.377 nan 8.230 nan 0.000 0.449 317 E N 0.101 120.326 120.200 0.042 0.000 2.409 317 E HA -0.144 4.205 4.350 -0.001 0.000 0.198 317 E C 2.112 178.702 176.600 -0.017 0.000 1.024 317 E CA 0.504 56.899 56.400 -0.008 0.000 0.861 317 E CB 0.025 29.650 29.700 -0.125 0.000 0.788 317 E HN 0.564 nan 8.360 nan 0.000 0.521 318 L N 0.101 121.312 121.223 -0.020 0.000 2.362 318 L HA -0.078 4.261 4.340 -0.001 0.000 0.219 318 L C 0.627 177.424 176.870 -0.121 0.000 1.134 318 L CA 0.526 55.301 54.840 -0.108 0.000 0.807 318 L CB -0.148 41.807 42.059 -0.173 0.000 0.927 318 L HN 0.131 nan 8.230 nan 0.000 0.447 319 Y N -0.328 119.998 120.300 0.044 0.000 2.304 319 Y HA 0.096 4.645 4.550 -0.001 0.000 0.328 319 Y C 1.228 177.138 175.900 0.015 0.000 1.123 319 Y CA -0.439 57.681 58.100 0.033 0.000 1.218 319 Y CB 1.073 39.577 38.460 0.073 0.000 1.207 319 Y HN -0.091 nan 8.280 nan 0.000 0.495 320 S N 0.000 115.821 115.700 0.202 0.000 2.498 320 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 320 S CA 0.000 58.264 58.200 0.106 0.000 1.107 320 S CB 0.000 63.244 63.200 0.073 0.000 0.593 320 S HN 0.000 nan 8.310 nan 0.000 0.517