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 1nxz_1_B DATA FIRST_RESID 2 DATA SEQUENCE RIPRIYHPIS LENQTQCYLS EDAANHVARV LRXTEGEQLE LFDGSNHIYP DATA SEQUENCE AKIIESNKKS VKVEILGREL ADKESHLKIH LGQVISRGER XEFTIQKSVE DATA SEQUENCE LGVNVITPLW SERCGVKLDA ERXDKKIQQW QKIAIAACEQ CGRNIVPEIR DATA SEQUENCE PLXKLQDWCA ENDGALKLNL HPRAHYSIKT LPTIPAGGVR LLIGSEGGLS DATA SEQUENCE AQEIAQTEQQ GFTEILLGKR VLRTETASLA AISALQICFG DLGEA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.320 176.300 0.033 0.000 0.893 2 R CA 0.000 56.114 56.100 0.024 0.000 0.921 2 R CB 0.000 30.312 30.300 0.020 0.000 0.687 3 I N 6.353 126.944 120.570 0.035 0.000 2.662 3 I HA 0.077 4.247 4.170 0.000 0.000 0.285 3 I C -1.964 174.191 176.117 0.064 0.000 1.161 3 I CA -1.368 59.960 61.300 0.046 0.000 1.415 3 I CB 0.745 38.772 38.000 0.045 0.000 1.385 3 I HN -0.041 nan 8.210 nan 0.000 0.552 4 P HA 0.086 nan 4.420 nan 0.000 0.267 4 P C -1.336 176.050 177.300 0.144 0.000 1.205 4 P CA 0.062 63.228 63.100 0.109 0.000 0.765 4 P CB 0.389 32.156 31.700 0.111 0.000 0.828 5 R N 3.235 123.841 120.500 0.176 0.000 2.312 5 R HA 0.626 4.966 4.340 0.000 0.000 0.311 5 R C -0.097 176.410 176.300 0.345 0.000 1.004 5 R CA -0.857 55.406 56.100 0.271 0.000 0.902 5 R CB 1.104 31.543 30.300 0.232 0.000 1.073 5 R HN 0.437 nan 8.270 nan 0.000 0.457 6 I N 3.250 124.033 120.570 0.355 0.000 2.499 6 I HA 0.157 4.327 4.170 0.000 0.000 0.288 6 I C -0.537 175.556 176.117 -0.040 0.000 1.048 6 I CA -1.169 60.251 61.300 0.200 0.000 1.062 6 I CB 1.429 39.508 38.000 0.132 0.000 1.238 6 I HN 0.591 nan 8.210 nan 0.000 0.426 7 Y N 6.064 126.129 120.300 -0.391 0.000 2.309 7 Y HA 0.313 4.863 4.550 -0.000 0.000 0.327 7 Y C -0.468 175.232 175.900 -0.333 0.000 1.172 7 Y CA 0.094 57.699 58.100 -0.825 0.000 1.280 7 Y CB 0.543 38.634 38.460 -0.615 0.000 1.234 7 Y HN 0.568 nan 8.280 nan 0.000 0.512 8 H N 7.162 125.510 119.070 -1.203 0.000 2.589 8 H HA 0.371 4.927 4.556 -0.000 0.000 0.335 8 H C -2.193 172.456 175.328 -1.131 0.000 1.019 8 H CA -2.670 52.866 56.048 -0.853 0.000 1.213 8 H CB 2.002 31.447 29.762 -0.527 0.000 1.472 8 H HN 0.426 nan 8.280 nan 0.000 0.508 9 P HA -0.108 nan 4.420 nan 0.000 0.218 9 P C -0.113 176.912 177.300 -0.457 0.000 1.146 9 P CA 1.258 63.984 63.100 -0.623 0.000 0.813 9 P CB 0.560 32.018 31.700 -0.403 0.000 0.778 10 I N -2.719 117.509 120.570 -0.571 0.000 3.206 10 I HA 0.294 4.464 4.170 0.000 0.000 0.313 10 I C -0.170 175.887 176.117 -0.099 0.000 1.103 10 I CA -1.468 59.686 61.300 -0.244 0.000 0.985 10 I CB 2.114 40.010 38.000 -0.173 0.000 1.240 10 I HN -0.398 nan 8.210 nan 0.000 0.464 11 S N 2.667 118.340 115.700 -0.046 0.000 2.525 11 S HA 0.197 4.667 4.470 0.000 0.000 0.285 11 S C 0.636 175.181 174.600 -0.091 0.000 1.283 11 S CA -0.100 58.079 58.200 -0.035 0.000 1.072 11 S CB 0.164 63.362 63.200 -0.002 0.000 0.867 11 S HN 0.514 nan 8.310 nan 0.000 0.492 12 L N 3.504 124.552 121.223 -0.291 0.000 2.592 12 L HA 0.276 4.616 4.340 0.000 0.000 0.227 12 L C 1.216 177.888 176.870 -0.331 0.000 1.127 12 L CA 0.071 54.566 54.840 -0.576 0.000 0.884 12 L CB -0.103 41.103 42.059 -1.421 0.000 1.065 12 L HN 0.704 nan 8.230 nan 0.000 0.457 13 E N 1.010 121.179 120.200 -0.052 0.000 2.360 13 E HA -0.045 4.305 4.350 0.000 0.000 0.269 13 E C 0.152 176.767 176.600 0.025 0.000 1.022 13 E CA -0.120 56.338 56.400 0.096 0.000 0.887 13 E CB 0.384 30.130 29.700 0.077 0.000 0.990 13 E HN 0.188 nan 8.360 nan 0.000 0.426 14 N N 2.270 120.993 118.700 0.038 0.000 2.800 14 N HA -0.174 4.566 4.740 0.000 0.000 0.250 14 N C -1.023 174.484 175.510 -0.006 0.000 1.078 14 N CA 0.893 53.950 53.050 0.013 0.000 0.804 14 N CB -0.770 37.721 38.487 0.006 0.000 1.135 14 N HN 0.581 nan 8.380 nan 0.000 0.565 15 Q N -0.179 119.607 119.800 -0.023 0.000 2.222 15 Q HA 0.480 4.820 4.340 0.000 0.000 0.252 15 Q C 1.500 177.474 176.000 -0.045 0.000 0.926 15 Q CA 0.167 55.937 55.803 -0.055 0.000 0.899 15 Q CB 1.717 30.382 28.738 -0.123 0.000 1.250 15 Q HN 0.442 nan 8.270 nan 0.000 0.441 16 T N -1.165 113.360 114.554 -0.049 0.000 3.330 16 T HA 0.166 4.516 4.350 0.000 0.000 0.185 16 T C -0.042 174.617 174.700 -0.068 0.000 0.874 16 T CA -0.201 61.873 62.100 -0.043 0.000 1.268 16 T CB -0.008 68.842 68.868 -0.030 0.000 1.866 16 T HN 0.302 nan 8.240 nan 0.000 0.395 17 Q N 1.342 121.101 119.800 -0.069 0.000 2.278 17 Q HA 0.606 4.946 4.340 0.000 0.000 0.257 17 Q C -0.485 175.452 176.000 -0.106 0.000 0.928 17 Q CA -0.477 55.267 55.803 -0.099 0.000 0.932 17 Q CB 1.191 29.872 28.738 -0.096 0.000 1.221 17 Q HN 0.855 nan 8.270 nan 0.000 0.434 18 C N 0.149 119.363 119.300 -0.145 0.000 3.086 18 C HA 0.613 5.073 4.460 0.000 0.000 0.311 18 C C -1.083 173.837 174.990 -0.117 0.000 1.260 18 C CA -1.220 57.739 59.018 -0.099 0.000 1.426 18 C CB 0.305 27.983 27.740 -0.105 0.000 1.826 18 C HN 0.794 nan 8.230 nan 0.000 0.474 19 Y N 1.377 121.669 120.300 -0.015 0.000 2.319 19 Y HA 0.521 5.071 4.550 0.000 0.000 0.328 19 Y C 0.760 176.691 175.900 0.051 0.000 1.133 19 Y CA -0.084 58.020 58.100 0.006 0.000 1.265 19 Y CB 0.706 39.172 38.460 0.010 0.000 1.218 19 Y HN 0.667 nan 8.280 nan 0.000 0.508 20 L N 2.809 124.151 121.223 0.198 0.000 2.472 20 L HA 0.130 4.470 4.340 0.000 0.000 0.260 20 L C 0.513 177.488 176.870 0.176 0.000 1.209 20 L CA 0.052 54.998 54.840 0.177 0.000 0.817 20 L CB 0.556 42.679 42.059 0.106 0.000 1.106 20 L HN 0.794 nan 8.230 nan 0.000 0.479 21 S N 0.901 116.666 115.700 0.109 0.000 2.580 21 S HA 0.033 4.503 4.470 0.000 0.000 0.266 21 S C 0.959 175.584 174.600 0.042 0.000 1.354 21 S CA -0.100 58.110 58.200 0.018 0.000 1.008 21 S CB 0.200 63.368 63.200 -0.054 0.000 0.898 21 S HN 0.638 nan 8.310 nan 0.000 0.555 22 E N 1.053 121.261 120.200 0.013 0.000 2.023 22 E HA -0.194 4.156 4.350 0.000 0.000 0.196 22 E C 1.460 178.081 176.600 0.035 0.000 1.003 22 E CA 1.733 58.143 56.400 0.017 0.000 0.809 22 E CB -0.283 29.411 29.700 -0.009 0.000 0.755 22 E HN 0.709 nan 8.360 nan 0.000 0.449 23 D N 0.425 120.842 120.400 0.029 0.000 2.104 23 D HA -0.152 4.488 4.640 0.000 0.000 0.194 23 D C 1.869 178.214 176.300 0.075 0.000 0.994 23 D CA 1.471 55.497 54.000 0.043 0.000 0.830 23 D CB -0.366 40.451 40.800 0.028 0.000 0.959 23 D HN 0.189 nan 8.370 nan 0.000 0.452 24 A N 0.810 123.672 122.820 0.070 0.000 1.933 24 A HA -0.025 4.295 4.320 0.000 0.000 0.218 24 A C 2.291 179.952 177.584 0.128 0.000 1.175 24 A CA 2.140 54.238 52.037 0.101 0.000 0.628 24 A CB -0.700 18.347 19.000 0.078 0.000 0.814 24 A HN 0.234 nan 8.150 nan 0.000 0.444 25 A N 0.206 123.087 122.820 0.101 0.000 1.902 25 A HA -0.238 4.082 4.320 0.000 0.000 0.217 25 A C 1.967 179.605 177.584 0.090 0.000 1.181 25 A CA 2.096 54.192 52.037 0.097 0.000 0.623 25 A CB -0.784 18.275 19.000 0.099 0.000 0.818 25 A HN 0.625 nan 8.150 nan 0.000 0.443 26 N N -1.429 117.325 118.700 0.089 0.000 2.166 26 N HA -0.194 4.546 4.740 0.000 0.000 0.186 26 N C 1.819 177.386 175.510 0.094 0.000 1.019 26 N CA 1.507 54.603 53.050 0.077 0.000 0.856 26 N CB -0.323 38.205 38.487 0.068 0.000 0.993 26 N HN 0.680 nan 8.380 nan 0.000 0.426 27 H N -0.372 118.720 119.070 0.036 0.000 2.326 27 H HA -0.047 4.509 4.556 -0.000 0.000 0.301 27 H C 1.777 177.129 175.328 0.039 0.000 1.081 27 H CA 1.577 57.648 56.048 0.039 0.000 1.334 27 H CB -0.060 29.730 29.762 0.047 0.000 1.385 27 H HN 0.078 nan 8.280 nan 0.000 0.504 28 V N 1.063 121.022 119.914 0.075 0.000 2.295 28 V HA -0.244 3.876 4.120 0.000 0.000 0.246 28 V C 2.922 178.999 176.094 -0.028 0.000 1.049 28 V CA 1.810 64.121 62.300 0.019 0.000 1.024 28 V CB -0.990 30.879 31.823 0.076 0.000 0.648 28 V HN 0.582 nan 8.190 nan 0.000 0.447 29 A N -0.405 122.415 122.820 -0.001 0.000 1.887 29 A HA -0.012 4.308 4.320 0.000 0.000 0.212 29 A C 2.229 179.801 177.584 -0.020 0.000 1.198 29 A CA 0.899 52.933 52.037 -0.005 0.000 0.628 29 A CB -0.232 18.777 19.000 0.017 0.000 0.847 29 A HN 0.467 nan 8.150 nan 0.000 0.449 30 R N -1.069 119.420 120.500 -0.017 0.000 2.334 30 R HA 0.269 4.609 4.340 0.000 0.000 0.216 30 R C 0.817 177.094 176.300 -0.040 0.000 0.905 30 R CA 0.384 56.473 56.100 -0.017 0.000 1.064 30 R CB 0.519 30.822 30.300 0.004 0.000 1.046 30 R HN 0.385 nan 8.270 nan 0.000 0.508 31 V N -0.618 119.236 119.914 -0.100 0.000 3.029 31 V HA 0.028 4.148 4.120 0.000 0.000 0.230 31 V C 1.534 177.510 176.094 -0.197 0.000 1.254 31 V CA 0.419 62.628 62.300 -0.152 0.000 1.276 31 V CB 0.160 31.843 31.823 -0.233 0.000 1.080 31 V HN 0.138 nan 8.190 nan 0.000 0.495 32 L N -0.281 120.774 121.223 -0.279 0.000 2.418 32 L HA 0.206 4.546 4.340 0.000 0.000 0.218 32 L C 0.910 177.726 176.870 -0.089 0.000 1.125 32 L CA 0.216 54.946 54.840 -0.184 0.000 0.835 32 L CB -0.123 41.824 42.059 -0.187 0.000 0.953 32 L HN 0.315 nan 8.230 nan 0.000 0.454 36 E N 0.170 120.367 120.200 -0.004 0.000 2.508 36 E HA 0.305 4.655 4.350 0.000 0.000 0.266 36 E C 1.302 177.898 176.600 -0.007 0.000 1.010 36 E CA 1.468 57.863 56.400 -0.009 0.000 0.955 36 E CB -0.065 29.629 29.700 -0.011 0.000 0.946 36 E HN 1.148 nan 8.360 nan 0.000 0.454 37 G N 1.897 110.691 108.800 -0.009 0.000 2.284 37 G HA2 -0.315 3.645 3.960 0.000 0.000 0.247 37 G HA3 -0.315 3.645 3.960 0.000 0.000 0.247 37 G C 0.043 174.943 174.900 -0.001 0.000 1.012 37 G CA 0.186 45.282 45.100 -0.006 0.000 0.618 37 G HN 0.551 nan 8.290 nan 0.000 0.521 38 E N 1.417 121.617 120.200 0.001 0.000 2.343 38 E HA 0.420 4.770 4.350 0.000 0.000 0.269 38 E C 0.794 177.400 176.600 0.011 0.000 1.047 38 E CA -0.122 56.282 56.400 0.007 0.000 0.874 38 E CB 0.520 30.225 29.700 0.008 0.000 1.033 38 E HN 0.721 nan 8.360 nan 0.000 0.409 39 Q N 1.931 121.741 119.800 0.017 0.000 2.180 39 Q HA 0.616 4.956 4.340 0.000 0.000 0.241 39 Q C -0.834 175.188 176.000 0.037 0.000 0.970 39 Q CA -0.863 54.955 55.803 0.024 0.000 0.919 39 Q CB 0.944 29.697 28.738 0.024 0.000 1.222 39 Q HN 0.333 nan 8.270 nan 0.000 0.482 40 L N -2.954 118.298 121.223 0.049 0.000 2.671 40 L HA 0.552 4.892 4.340 0.000 0.000 0.259 40 L C -1.235 175.691 176.870 0.093 0.000 1.021 40 L CA -0.963 53.920 54.840 0.072 0.000 0.871 40 L CB 1.811 43.915 42.059 0.075 0.000 1.472 40 L HN 0.866 nan 8.230 nan 0.000 0.410 41 E N 1.187 121.464 120.200 0.129 0.000 2.102 41 E HA 0.652 5.002 4.350 0.000 0.000 0.263 41 E C -1.391 175.370 176.600 0.269 0.000 0.894 41 E CA -0.491 56.010 56.400 0.169 0.000 0.746 41 E CB 0.834 30.618 29.700 0.139 0.000 1.129 41 E HN 0.676 nan 8.360 nan 0.000 0.416 42 L N 4.781 126.163 121.223 0.264 0.000 2.416 42 L HA 0.615 4.955 4.340 0.000 0.000 0.262 42 L C -0.272 176.903 176.870 0.508 0.000 1.093 42 L CA -1.016 53.990 54.840 0.278 0.000 0.801 42 L CB 0.647 42.747 42.059 0.069 0.000 1.191 42 L HN 0.542 nan 8.230 nan 0.000 0.459 43 F N -1.193 118.886 119.950 0.215 0.000 2.650 43 F HA 0.364 4.891 4.527 0.000 0.000 0.310 43 F C -0.565 175.353 175.800 0.197 0.000 1.112 43 F CA -1.122 57.060 58.000 0.303 0.000 0.986 43 F CB 1.064 40.224 39.000 0.266 0.000 1.285 43 F HN 0.431 nan 8.300 nan 0.000 0.440 44 D N 0.305 120.848 120.400 0.237 0.000 2.462 44 D HA 0.320 4.960 4.640 0.000 0.000 0.221 44 D C 1.386 177.819 176.300 0.222 0.000 1.173 44 D CA 0.075 54.074 54.000 -0.001 0.000 0.831 44 D CB 0.536 41.310 40.800 -0.043 0.000 1.001 44 D HN 1.357 nan 8.370 nan 0.000 0.499 45 G N 0.674 109.753 108.800 0.465 0.000 2.143 45 G HA2 -0.320 3.640 3.960 0.000 0.000 0.249 45 G HA3 -0.320 3.640 3.960 0.000 0.000 0.249 45 G C 0.826 175.908 174.900 0.303 0.000 0.981 45 G CA 0.549 45.910 45.100 0.435 0.000 0.665 45 G HN 0.741 nan 8.290 nan 0.000 0.528 46 S N -0.547 115.352 115.700 0.331 0.000 2.582 46 S HA 0.346 4.816 4.470 0.000 0.000 0.234 46 S C 1.005 175.776 174.600 0.285 0.000 0.961 46 S CA 0.781 59.168 58.200 0.312 0.000 0.953 46 S CB 0.112 63.536 63.200 0.373 0.000 0.800 46 S HN 1.115 nan 8.310 nan 0.000 0.471 47 N N 0.930 119.746 118.700 0.194 0.000 2.850 47 N HA -0.175 4.565 4.740 0.000 0.000 0.249 47 N C -1.124 174.290 175.510 -0.159 0.000 1.060 47 N CA 0.966 54.020 53.050 0.006 0.000 0.825 47 N CB -1.961 36.476 38.487 -0.084 0.000 1.132 47 N HN 0.808 nan 8.380 nan 0.000 0.564 48 H N -0.355 118.787 119.070 0.119 0.000 2.622 48 H HA 0.680 5.237 4.556 0.000 0.000 0.363 48 H C 0.521 175.880 175.328 0.052 0.000 1.151 48 H CA -0.444 55.601 56.048 -0.005 0.000 1.184 48 H CB 1.226 30.904 29.762 -0.140 0.000 1.643 48 H HN 0.208 nan 8.280 nan 0.000 0.531 49 I N -0.613 119.984 120.570 0.045 0.000 2.460 49 I HA 0.443 4.613 4.170 0.000 0.000 0.298 49 I C -1.275 174.819 176.117 -0.039 0.000 0.989 49 I CA -0.980 60.405 61.300 0.142 0.000 1.173 49 I CB 1.409 39.462 38.000 0.088 0.000 1.338 49 I HN 0.415 nan 8.210 nan 0.000 0.456 50 Y N 5.060 125.438 120.300 0.129 0.000 2.555 50 Y HA 0.440 4.990 4.550 0.000 0.000 0.326 50 Y C -2.390 173.539 175.900 0.048 0.000 0.984 50 Y CA -2.970 55.170 58.100 0.066 0.000 1.298 50 Y CB 0.902 39.378 38.460 0.026 0.000 1.094 50 Y HN 0.430 nan 8.280 nan 0.000 0.500 51 P HA 0.272 nan 4.420 nan 0.000 0.267 51 P C -0.418 176.932 177.300 0.082 0.000 1.205 51 P CA 0.464 63.622 63.100 0.096 0.000 0.765 51 P CB 1.704 33.438 31.700 0.057 0.000 0.828 52 A N 3.973 126.831 122.820 0.062 0.000 2.524 52 A HA 0.824 5.144 4.320 0.000 0.000 0.289 52 A C -0.991 176.603 177.584 0.016 0.000 1.248 52 A CA -0.619 51.436 52.037 0.029 0.000 0.712 52 A CB 1.641 20.645 19.000 0.007 0.000 1.312 52 A HN 0.449 nan 8.150 nan 0.000 0.441 53 K N 0.108 120.505 120.400 -0.004 0.000 2.523 53 K HA 0.503 4.823 4.320 0.000 0.000 0.257 53 K C -1.418 175.168 176.600 -0.023 0.000 0.932 53 K CA -0.458 55.825 56.287 -0.007 0.000 0.812 53 K CB 2.270 34.767 32.500 -0.006 0.000 1.326 53 K HN 0.589 nan 8.250 nan 0.000 0.433 54 I N 4.098 124.657 120.570 -0.018 0.000 2.588 54 I HA 0.031 4.201 4.170 0.000 0.000 0.283 54 I C 1.426 177.521 176.117 -0.037 0.000 1.119 54 I CA 0.279 61.561 61.300 -0.029 0.000 1.419 54 I CB 0.374 38.365 38.000 -0.014 0.000 1.394 54 I HN 0.690 nan 8.210 nan 0.000 0.562 55 I N 1.050 121.585 120.570 -0.057 0.000 4.433 55 I HA 0.358 4.528 4.170 0.000 0.000 0.322 55 I C 0.073 176.155 176.117 -0.057 0.000 1.284 55 I CA 0.036 61.302 61.300 -0.057 0.000 1.269 55 I CB 0.441 38.397 38.000 -0.074 0.000 1.219 55 I HN 0.447 nan 8.210 nan 0.000 0.436 56 E N 2.093 122.250 120.200 -0.071 0.000 2.316 56 E HA 0.388 4.738 4.350 0.000 0.000 0.254 56 E C -1.105 175.482 176.600 -0.022 0.000 0.902 56 E CA -0.336 56.033 56.400 -0.052 0.000 0.801 56 E CB 2.002 31.652 29.700 -0.083 0.000 1.270 56 E HN 0.086 nan 8.360 nan 0.000 0.414 57 S N 3.317 119.016 115.700 -0.002 0.000 2.543 57 S HA 0.280 4.750 4.470 0.000 0.000 0.299 57 S C -0.151 174.465 174.600 0.026 0.000 1.125 57 S CA -0.754 57.454 58.200 0.014 0.000 1.098 57 S CB -0.054 63.151 63.200 0.007 0.000 1.063 57 S HN 0.377 nan 8.310 nan 0.000 0.493 58 N N 1.792 120.521 118.700 0.048 0.000 2.459 58 N HA 0.317 5.057 4.740 0.000 0.000 0.288 58 N C 0.480 176.018 175.510 0.047 0.000 1.186 58 N CA -0.696 52.385 53.050 0.051 0.000 0.917 58 N CB 0.901 39.435 38.487 0.079 0.000 1.219 58 N HN 0.106 nan 8.380 nan 0.000 0.525 59 K N 0.872 121.293 120.400 0.035 0.000 2.288 59 K HA -0.069 4.251 4.320 0.000 0.000 0.201 59 K C 1.606 178.222 176.600 0.027 0.000 1.048 59 K CA 1.074 57.377 56.287 0.026 0.000 0.956 59 K CB 0.017 32.527 32.500 0.017 0.000 0.746 59 K HN 0.578 nan 8.250 nan 0.000 0.461 60 K N -0.940 119.480 120.400 0.032 0.000 2.211 60 K HA 0.116 4.436 4.320 0.000 0.000 0.201 60 K C 0.219 176.836 176.600 0.028 0.000 1.052 60 K CA 0.604 56.902 56.287 0.017 0.000 0.973 60 K CB 0.332 32.834 32.500 0.003 0.000 0.766 60 K HN 0.056 nan 8.250 nan 0.000 0.466 61 S N -0.913 114.838 115.700 0.084 0.000 2.663 61 S HA 0.319 4.789 4.470 0.000 0.000 0.264 61 S C -1.647 173.078 174.600 0.208 0.000 1.112 61 S CA -0.915 57.372 58.200 0.144 0.000 0.823 61 S CB 1.574 64.847 63.200 0.121 0.000 1.111 61 S HN 0.053 nan 8.310 nan 0.000 0.476 62 V N 0.852 120.900 119.914 0.224 0.000 2.531 62 V HA 0.762 4.882 4.120 0.000 0.000 0.301 62 V C -0.748 175.363 176.094 0.028 0.000 1.034 62 V CA -0.435 61.931 62.300 0.110 0.000 0.865 62 V CB 1.445 33.306 31.823 0.064 0.000 0.995 62 V HN 1.033 nan 8.190 nan 0.000 0.424 63 K N 4.489 124.771 120.400 -0.195 0.000 2.123 63 K HA 0.860 5.180 4.320 0.000 0.000 0.259 63 K C -1.352 175.116 176.600 -0.221 0.000 0.960 63 K CA -0.514 55.514 56.287 -0.431 0.000 0.872 63 K CB 2.000 34.040 32.500 -0.766 0.000 1.079 63 K HN 0.595 nan 8.250 nan 0.000 0.440 64 V N 1.517 121.311 119.914 -0.200 0.000 3.141 64 V HA 0.401 4.521 4.120 0.000 0.000 0.312 64 V C -1.198 174.817 176.094 -0.131 0.000 1.157 64 V CA -0.941 61.279 62.300 -0.133 0.000 1.041 64 V CB 1.919 33.678 31.823 -0.107 0.000 1.071 64 V HN 0.882 nan 8.190 nan 0.000 0.441 65 E N 1.453 121.598 120.200 -0.091 0.000 2.216 65 E HA 0.520 4.870 4.350 0.000 0.000 0.260 65 E C -1.188 175.383 176.600 -0.048 0.000 0.880 65 E CA -0.584 55.772 56.400 -0.073 0.000 0.765 65 E CB 1.412 31.078 29.700 -0.056 0.000 1.174 65 E HN 0.625 nan 8.360 nan 0.000 0.417 66 I N 4.417 124.959 120.570 -0.047 0.000 2.692 66 I HA -0.046 4.124 4.170 0.000 0.000 0.284 66 I C 0.764 176.896 176.117 0.025 0.000 1.159 66 I CA -0.194 61.107 61.300 0.001 0.000 1.423 66 I CB 0.699 38.709 38.000 0.018 0.000 1.380 66 I HN 0.607 nan 8.210 nan 0.000 0.580 67 L N 4.915 126.166 121.223 0.047 0.000 2.857 67 L HA 0.436 4.776 4.340 0.000 0.000 0.249 67 L C 0.626 177.519 176.870 0.038 0.000 1.172 67 L CA 0.317 55.177 54.840 0.033 0.000 0.980 67 L CB -0.964 41.110 42.059 0.025 0.000 1.299 67 L HN 0.965 nan 8.230 nan 0.000 0.535 68 G N 0.528 109.367 108.800 0.065 0.000 2.359 68 G HA2 0.072 4.032 3.960 0.000 0.000 0.303 68 G HA3 0.072 4.032 3.960 0.000 0.000 0.303 68 G C -1.249 173.651 174.900 0.000 0.000 1.293 68 G CA -0.961 44.160 45.100 0.036 0.000 0.964 68 G HN 0.052 nan 8.290 nan 0.000 0.531 69 R N 0.173 120.603 120.500 -0.118 0.000 2.574 69 R HA 0.640 4.980 4.340 0.000 0.000 0.288 69 R C -1.163 175.014 176.300 -0.206 0.000 1.004 69 R CA -0.622 55.248 56.100 -0.383 0.000 0.895 69 R CB 1.905 31.925 30.300 -0.467 0.000 1.191 69 R HN 0.744 nan 8.270 nan 0.000 0.444 70 E N 4.327 124.419 120.200 -0.181 0.000 2.293 70 E HA 0.234 4.585 4.350 0.000 0.000 0.270 70 E C -1.634 174.981 176.600 0.025 0.000 0.879 70 E CA -0.932 55.447 56.400 -0.036 0.000 0.756 70 E CB 1.729 31.403 29.700 -0.043 0.000 1.208 70 E HN 0.439 nan 8.360 nan 0.000 0.428 71 L N 3.335 124.571 121.223 0.022 0.000 2.331 71 L HA 0.602 4.942 4.340 0.000 0.000 0.278 71 L C -1.022 175.772 176.870 -0.127 0.000 1.106 71 L CA 0.273 55.019 54.840 -0.157 0.000 0.824 71 L CB 1.131 43.107 42.059 -0.138 0.000 1.142 71 L HN 0.598 nan 8.230 nan 0.000 0.443 72 A N 3.969 126.693 122.820 -0.159 0.000 2.876 72 A HA 0.311 4.631 4.320 0.000 0.000 0.309 72 A C -1.076 176.445 177.584 -0.105 0.000 1.168 72 A CA -0.616 51.361 52.037 -0.101 0.000 0.762 72 A CB 0.053 19.007 19.000 -0.076 0.000 1.262 72 A HN 0.637 nan 8.150 nan 0.000 0.435 73 D N 1.745 122.089 120.400 -0.093 0.000 2.352 73 D HA 0.237 4.877 4.640 0.000 0.000 0.245 73 D C 0.538 176.807 176.300 -0.051 0.000 1.224 73 D CA 0.304 54.261 54.000 -0.072 0.000 0.879 73 D CB 0.790 41.556 40.800 -0.057 0.000 1.057 73 D HN 0.239 nan 8.370 nan 0.000 0.491 74 K N 2.755 123.122 120.400 -0.055 0.000 2.399 74 K HA 0.123 4.443 4.320 0.000 0.000 0.204 74 K C -0.043 176.536 176.600 -0.036 0.000 1.023 74 K CA -0.224 56.034 56.287 -0.049 0.000 1.127 74 K CB 0.555 33.012 32.500 -0.072 0.000 0.856 74 K HN 0.461 nan 8.250 nan 0.000 0.514 75 E N 1.091 121.276 120.200 -0.025 0.000 2.343 75 E HA 0.071 4.421 4.350 0.000 0.000 0.269 75 E C -0.032 176.567 176.600 -0.002 0.000 1.047 75 E CA -0.119 56.272 56.400 -0.015 0.000 0.874 75 E CB 1.418 31.113 29.700 -0.007 0.000 1.033 75 E HN -0.087 nan 8.360 nan 0.000 0.409 76 S N 1.182 116.867 115.700 -0.024 0.000 2.601 76 S HA 0.049 4.519 4.470 0.000 0.000 0.271 76 S C 1.132 175.700 174.600 -0.052 0.000 1.305 76 S CA -0.545 57.618 58.200 -0.062 0.000 1.022 76 S CB 0.346 63.470 63.200 -0.127 0.000 0.940 76 S HN 0.588 nan 8.310 nan 0.000 0.525 77 H N 3.052 122.130 119.070 0.013 0.000 2.555 77 H HA 0.177 4.733 4.556 0.000 0.000 0.269 77 H C 0.306 175.648 175.328 0.024 0.000 0.988 77 H CA -0.150 55.907 56.048 0.015 0.000 1.178 77 H CB -0.314 29.458 29.762 0.016 0.000 1.373 77 H HN 0.353 nan 8.280 nan 0.000 0.588 78 L N 1.958 123.007 121.223 -0.290 0.000 2.275 78 L HA 0.279 4.619 4.340 0.000 0.000 0.288 78 L C 0.018 176.851 176.870 -0.061 0.000 1.046 78 L CA -0.663 54.093 54.840 -0.139 0.000 0.805 78 L CB 1.452 43.414 42.059 -0.161 0.000 1.193 78 L HN 0.027 nan 8.230 nan 0.000 0.426 79 K N 6.059 126.448 120.400 -0.018 0.000 2.201 79 K HA 0.537 4.857 4.320 0.000 0.000 0.278 79 K C -1.337 175.277 176.600 0.022 0.000 1.027 79 K CA -0.424 55.865 56.287 0.003 0.000 0.909 79 K CB 0.637 33.145 32.500 0.013 0.000 1.062 79 K HN 0.732 nan 8.250 nan 0.000 0.465 80 I N 3.887 124.482 120.570 0.042 0.000 2.478 80 I HA 0.163 4.333 4.170 0.000 0.000 0.287 80 I C -0.753 175.455 176.117 0.152 0.000 1.042 80 I CA -0.796 60.554 61.300 0.083 0.000 1.067 80 I CB 1.811 39.846 38.000 0.058 0.000 1.233 80 I HN 0.695 nan 8.210 nan 0.000 0.431 81 H N 6.697 125.826 119.070 0.098 0.000 2.595 81 H HA 0.462 5.018 4.556 -0.000 0.000 0.313 81 H C -1.266 174.206 175.328 0.240 0.000 1.023 81 H CA -0.999 55.150 56.048 0.169 0.000 1.218 81 H CB 1.498 31.379 29.762 0.197 0.000 1.403 81 H HN 0.487 nan 8.280 nan 0.000 0.477 82 L N 5.326 126.810 121.223 0.436 0.000 2.290 82 L HA 0.430 4.770 4.340 0.000 0.000 0.284 82 L C 0.041 176.974 176.870 0.105 0.000 1.078 82 L CA 0.022 54.987 54.840 0.210 0.000 0.815 82 L CB 1.047 43.147 42.059 0.068 0.000 1.162 82 L HN 0.763 nan 8.230 nan 0.000 0.435 83 G N 4.195 112.818 108.800 -0.295 0.000 2.603 83 G HA2 0.459 4.419 3.960 0.000 0.000 0.324 83 G HA3 0.459 4.419 3.960 0.000 0.000 0.324 83 G C -1.037 173.516 174.900 -0.578 0.000 1.178 83 G CA -0.367 44.129 45.100 -1.006 0.000 1.023 83 G HN 0.618 nan 8.290 nan 0.000 0.482 84 Q N 2.264 121.840 119.800 -0.373 0.000 2.333 84 Q HA 0.494 4.834 4.340 0.000 0.000 0.265 84 Q C -0.432 175.456 176.000 -0.187 0.000 0.989 84 Q CA -0.493 55.165 55.803 -0.240 0.000 0.842 84 Q CB 1.834 30.452 28.738 -0.199 0.000 1.262 84 Q HN 0.288 nan 8.270 nan 0.000 0.451 85 V N 5.790 125.620 119.914 -0.140 0.000 2.508 85 V HA 0.166 4.286 4.120 0.000 0.000 0.281 85 V C 0.418 176.507 176.094 -0.009 0.000 1.041 85 V CA -0.444 61.823 62.300 -0.055 0.000 1.016 85 V CB 0.392 32.187 31.823 -0.047 0.000 0.984 85 V HN 0.727 nan 8.190 nan 0.000 0.478 86 I N 4.773 125.383 120.570 0.066 0.000 2.720 86 I HA 0.422 4.592 4.170 0.000 0.000 0.287 86 I C 0.822 177.002 176.117 0.104 0.000 1.090 86 I CA 0.614 61.968 61.300 0.090 0.000 1.384 86 I CB 1.151 39.255 38.000 0.172 0.000 1.420 86 I HN 0.931 nan 8.210 nan 0.000 0.575 87 S N 5.190 120.938 115.700 0.080 0.000 4.294 87 S HA 0.574 5.044 4.470 0.000 0.000 0.254 87 S C 0.536 175.174 174.600 0.063 0.000 1.087 87 S CA -0.490 57.753 58.200 0.072 0.000 1.452 87 S CB 2.070 65.296 63.200 0.042 0.000 1.502 87 S HN 0.477 nan 8.310 nan 0.000 0.698 88 R N 0.795 121.321 120.500 0.044 0.000 2.081 88 R HA 0.514 4.854 4.340 0.000 0.000 0.158 88 R C 1.193 177.511 176.300 0.030 0.000 1.886 88 R CA 0.837 56.959 56.100 0.038 0.000 1.479 88 R CB -0.715 29.601 30.300 0.028 0.000 1.254 88 R HN 0.789 nan 8.270 nan 0.000 0.475 89 G N 1.471 110.279 108.800 0.014 0.000 3.506 89 G HA2 0.167 4.127 3.960 0.000 0.000 0.268 89 G HA3 0.167 4.127 3.960 0.000 0.000 0.268 89 G C -0.118 174.775 174.900 -0.012 0.000 0.959 89 G CA -0.001 45.099 45.100 0.001 0.000 1.823 89 G HN 0.598 nan 8.290 nan 0.000 0.615 90 E N 0.349 120.545 120.200 -0.006 0.000 2.601 90 E HA 0.233 4.583 4.350 0.000 0.000 0.219 90 E C 0.778 177.368 176.600 -0.017 0.000 0.964 90 E CA -0.802 55.586 56.400 -0.019 0.000 1.050 90 E CB 0.697 30.387 29.700 -0.017 0.000 1.068 90 E HN 0.140 nan 8.360 nan 0.000 0.496 94 F N 2.774 122.676 119.950 -0.080 0.000 2.102 94 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 94 F C 2.265 178.011 175.800 -0.090 0.000 1.105 94 F CA 2.321 60.282 58.000 -0.065 0.000 1.239 94 F CB -0.175 38.794 39.000 -0.052 0.000 0.991 94 F HN -0.087 nan 8.300 nan 0.000 0.474 95 T N 1.724 116.260 114.554 -0.030 0.000 2.708 95 T HA -0.152 4.198 4.350 0.000 0.000 0.266 95 T C 2.082 176.646 174.700 -0.227 0.000 1.037 95 T CA 1.595 63.608 62.100 -0.145 0.000 1.146 95 T CB -0.288 68.516 68.868 -0.106 0.000 0.865 95 T HN 0.119 nan 8.240 nan 0.000 0.435 96 I N 1.462 121.887 120.570 -0.243 0.000 2.127 96 I HA -0.188 3.982 4.170 0.000 0.000 0.241 96 I C 2.634 178.650 176.117 -0.169 0.000 1.075 96 I CA 1.525 62.697 61.300 -0.212 0.000 1.334 96 I CB -1.433 36.440 38.000 -0.212 0.000 1.040 96 I HN 0.382 nan 8.210 nan 0.000 0.405 97 Q N 1.166 120.861 119.800 -0.175 0.000 2.030 97 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 97 Q C 2.146 178.017 176.000 -0.215 0.000 0.986 97 Q CA 2.060 57.764 55.803 -0.165 0.000 0.843 97 Q CB 0.068 28.719 28.738 -0.145 0.000 0.904 97 Q HN 0.228 nan 8.270 nan 0.000 0.420 98 K N 0.034 120.222 120.400 -0.353 0.000 2.148 98 K HA 0.003 4.323 4.320 0.000 0.000 0.204 98 K C 2.148 178.618 176.600 -0.216 0.000 1.050 98 K CA 1.317 57.398 56.287 -0.343 0.000 0.942 98 K CB -0.205 31.948 32.500 -0.578 0.000 0.724 98 K HN 0.073 nan 8.250 nan 0.000 0.446 99 S N -0.041 115.542 115.700 -0.194 0.000 2.383 99 S HA -0.088 4.382 4.470 0.000 0.000 0.227 99 S C 1.926 176.469 174.600 -0.095 0.000 1.026 99 S CA 1.105 59.231 58.200 -0.123 0.000 0.981 99 S CB -0.170 62.964 63.200 -0.110 0.000 0.818 99 S HN 0.025 nan 8.310 nan 0.000 0.472 100 V N 1.717 121.571 119.914 -0.101 0.000 2.358 100 V HA -0.141 3.979 4.120 0.000 0.000 0.246 100 V C 2.232 178.282 176.094 -0.073 0.000 1.047 100 V CA 1.556 63.810 62.300 -0.075 0.000 1.035 100 V CB -0.638 31.143 31.823 -0.069 0.000 0.658 100 V HN 0.471 nan 8.190 nan 0.000 0.452 101 E N 0.131 120.278 120.200 -0.088 0.000 2.160 101 E HA -0.165 4.185 4.350 0.000 0.000 0.195 101 E C 1.870 178.428 176.600 -0.069 0.000 0.991 101 E CA 1.056 57.409 56.400 -0.078 0.000 0.810 101 E CB -0.156 29.490 29.700 -0.089 0.000 0.742 101 E HN 0.507 nan 8.360 nan 0.000 0.466 102 L N -0.350 120.828 121.223 -0.075 0.000 2.627 102 L HA 0.125 4.465 4.340 0.000 0.000 0.233 102 L C 1.230 178.071 176.870 -0.049 0.000 1.144 102 L CA 0.322 55.126 54.840 -0.060 0.000 0.892 102 L CB -0.013 42.009 42.059 -0.062 0.000 1.039 102 L HN 0.305 nan 8.230 nan 0.000 0.442 103 G N -0.389 108.381 108.800 -0.049 0.000 2.157 103 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 103 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 103 G C 0.305 175.186 174.900 -0.033 0.000 0.982 103 G CA -0.036 45.039 45.100 -0.042 0.000 0.650 103 G HN 0.087 nan 8.290 nan 0.000 0.527 104 V N 0.586 120.481 119.914 -0.031 0.000 2.694 104 V HA 0.108 4.228 4.120 0.000 0.000 0.306 104 V C 1.531 177.616 176.094 -0.016 0.000 1.054 104 V CA 1.405 63.696 62.300 -0.015 0.000 1.161 104 V CB 1.026 32.839 31.823 -0.017 0.000 0.916 104 V HN 0.463 nan 8.190 nan 0.000 0.490 105 N N 2.169 120.865 118.700 -0.006 0.000 2.432 105 N HA 0.168 4.908 4.740 0.000 0.000 0.174 105 N C -0.429 175.055 175.510 -0.043 0.000 1.037 105 N CA 0.326 53.366 53.050 -0.017 0.000 0.892 105 N CB 0.487 38.969 38.487 -0.008 0.000 1.049 105 N HN 0.495 nan 8.380 nan 0.000 0.442 106 V N 0.805 120.680 119.914 -0.065 0.000 3.012 106 V HA 0.452 4.572 4.120 0.000 0.000 0.307 106 V C -1.163 174.878 176.094 -0.090 0.000 1.166 106 V CA -0.799 61.406 62.300 -0.159 0.000 0.974 106 V CB 2.796 34.358 31.823 -0.435 0.000 1.040 106 V HN -0.045 nan 8.190 nan 0.000 0.428 107 I N 2.112 122.653 120.570 -0.048 0.000 2.478 107 I HA 0.487 4.657 4.170 0.000 0.000 0.287 107 I C -0.572 175.602 176.117 0.095 0.000 1.042 107 I CA -0.215 61.112 61.300 0.044 0.000 1.067 107 I CB 2.476 40.472 38.000 -0.007 0.000 1.233 107 I HN 0.564 nan 8.210 nan 0.000 0.431 108 T N 7.145 121.804 114.554 0.174 0.000 2.809 108 T HA 0.356 4.706 4.350 0.000 0.000 0.296 108 T C -2.587 172.100 174.700 -0.021 0.000 1.015 108 T CA -1.353 60.845 62.100 0.163 0.000 0.954 108 T CB 1.359 70.459 68.868 0.387 0.000 0.950 108 T HN 0.314 nan 8.240 nan 0.000 0.450 109 P HA 0.315 nan 4.420 nan 0.000 0.276 109 P C -0.789 176.543 177.300 0.053 0.000 1.243 109 P CA -0.354 62.783 63.100 0.063 0.000 0.768 109 P CB 0.845 32.727 31.700 0.303 0.000 0.856 110 L N 3.350 124.565 121.223 -0.013 0.000 2.322 110 L HA 0.677 5.017 4.340 0.000 0.000 0.269 110 L C -0.303 176.677 176.870 0.183 0.000 1.012 110 L CA -0.807 54.050 54.840 0.030 0.000 0.815 110 L CB 1.686 43.663 42.059 -0.137 0.000 1.295 110 L HN 0.423 nan 8.230 nan 0.000 0.438 111 W N 1.426 122.720 121.300 -0.009 0.000 3.022 111 W HA 0.643 5.303 4.660 -0.000 0.000 0.335 111 W C -0.782 175.737 176.519 0.001 0.000 1.133 111 W CA -0.685 56.662 57.345 0.005 0.000 1.219 111 W CB 1.873 31.347 29.460 0.024 0.000 1.409 111 W HN 0.591 nan 8.180 nan 0.000 0.507 112 S N 3.021 118.481 115.700 -0.400 0.000 2.685 112 S HA 0.404 4.874 4.470 0.000 0.000 0.282 112 S C 0.375 174.638 174.600 -0.562 0.000 1.159 112 S CA -0.644 57.262 58.200 -0.489 0.000 0.833 112 S CB 2.198 65.275 63.200 -0.205 0.000 1.151 112 S HN 0.542 nan 8.310 nan 0.000 0.485 113 E N 1.025 120.991 120.200 -0.390 0.000 2.033 113 E HA -0.111 4.239 4.350 0.000 0.000 0.199 113 E C 0.197 176.725 176.600 -0.120 0.000 1.011 113 E CA 1.289 57.535 56.400 -0.257 0.000 0.815 113 E CB -0.087 29.511 29.700 -0.170 0.000 0.755 113 E HN 0.496 nan 8.360 nan 0.000 0.451 114 R N 0.158 120.607 120.500 -0.085 0.000 2.233 114 R HA 0.165 4.505 4.340 0.000 0.000 0.334 114 R C 0.553 176.851 176.300 -0.002 0.000 1.037 114 R CA -0.171 55.912 56.100 -0.027 0.000 0.920 114 R CB 0.630 30.912 30.300 -0.030 0.000 1.137 114 R HN 0.343 nan 8.270 nan 0.000 0.492 115 C N -1.263 118.067 119.300 0.050 0.000 3.166 115 C HA 0.586 5.046 4.460 0.000 0.000 0.354 115 C C 1.057 176.097 174.990 0.084 0.000 2.030 115 C CA 0.304 59.369 59.018 0.078 0.000 1.866 115 C CB 0.250 28.083 27.740 0.154 0.000 2.020 115 C HN 0.746 nan 8.230 nan 0.000 0.618 116 G N 1.212 110.086 108.800 0.123 0.000 2.330 116 G HA2 0.264 4.224 3.960 0.000 0.000 0.125 116 G HA3 0.264 4.224 3.960 0.000 0.000 0.125 116 G C -0.559 174.393 174.900 0.087 0.000 1.060 116 G CA 0.194 45.348 45.100 0.090 0.000 0.743 116 G HN 1.102 nan 8.290 nan 0.000 0.480 117 V N -0.739 119.245 119.914 0.117 0.000 3.417 117 V HA 0.730 4.850 4.120 0.000 0.000 0.297 117 V C 0.717 176.808 176.094 -0.006 0.000 1.271 117 V CA -0.998 61.327 62.300 0.041 0.000 1.012 117 V CB 1.361 33.182 31.823 -0.003 0.000 1.241 117 V HN 0.147 nan 8.190 nan 0.000 0.477 118 K N -0.496 119.842 120.400 -0.104 0.000 2.779 118 K HA 0.623 4.943 4.320 0.000 0.000 0.272 118 K C 0.449 176.904 176.600 -0.242 0.000 0.983 118 K CA -0.187 56.027 56.287 -0.122 0.000 1.543 118 K CB 0.037 32.469 32.500 -0.114 0.000 2.262 118 K HN 0.465 nan 8.250 nan 0.000 0.837 119 L N -0.663 120.409 121.223 -0.251 0.000 3.337 119 L HA 0.160 4.500 4.340 0.000 0.000 0.313 119 L C 0.245 176.949 176.870 -0.277 0.000 1.071 119 L CA -0.198 54.447 54.840 -0.325 0.000 1.192 119 L CB 0.663 42.642 42.059 -0.134 0.000 1.895 119 L HN 0.436 nan 8.230 nan 0.000 0.596 120 D N 1.259 121.545 120.400 -0.190 0.000 2.425 120 D HA 0.132 4.772 4.640 0.000 0.000 0.247 120 D C 0.904 177.104 176.300 -0.167 0.000 1.147 120 D CA 0.751 54.664 54.000 -0.146 0.000 0.879 120 D CB 2.233 42.969 40.800 -0.107 0.000 1.179 120 D HN 0.205 nan 8.370 nan 0.000 0.456 121 A N 4.110 126.853 122.820 -0.128 0.000 1.873 121 A HA -0.187 4.133 4.320 0.000 0.000 0.215 121 A C 1.878 179.396 177.584 -0.110 0.000 1.186 121 A CA 1.521 53.490 52.037 -0.113 0.000 0.616 121 A CB -0.407 18.553 19.000 -0.067 0.000 0.823 121 A HN 0.662 nan 8.150 nan 0.000 0.442 122 E N 0.192 120.337 120.200 -0.093 0.000 2.265 122 E HA -0.131 4.219 4.350 0.000 0.000 0.196 122 E C 1.449 177.979 176.600 -0.117 0.000 0.996 122 E CA 0.346 56.691 56.400 -0.092 0.000 0.832 122 E CB -0.177 29.480 29.700 -0.072 0.000 0.756 122 E HN 0.413 nan 8.360 nan 0.000 0.491 126 K N 0.961 121.228 120.400 -0.221 0.000 2.103 126 K HA 0.101 4.421 4.320 0.000 0.000 0.204 126 K C 1.707 178.113 176.600 -0.324 0.000 1.052 126 K CA 1.014 57.173 56.287 -0.213 0.000 0.945 126 K CB 0.191 32.592 32.500 -0.166 0.000 0.722 126 K HN -0.056 nan 8.250 nan 0.000 0.443 127 K N 0.398 120.509 120.400 -0.481 0.000 2.057 127 K HA -0.008 4.312 4.320 0.000 0.000 0.206 127 K C 2.057 177.890 176.600 -1.279 0.000 1.050 127 K CA 1.130 56.915 56.287 -0.836 0.000 0.935 127 K CB -0.300 31.636 32.500 -0.941 0.000 0.715 127 K HN 0.214 nan 8.250 nan 0.000 0.439 128 I N 1.153 121.143 120.570 -0.966 0.000 2.361 128 I HA -0.292 3.878 4.170 0.000 0.000 0.251 128 I C 2.755 178.739 176.117 -0.223 0.000 1.133 128 I CA 1.121 62.105 61.300 -0.527 0.000 1.413 128 I CB -0.198 37.675 38.000 -0.211 0.000 1.073 128 I HN 0.282 nan 8.210 nan 0.000 0.424 129 Q N 0.656 120.316 119.800 -0.233 0.000 2.079 129 Q HA -0.256 4.084 4.340 0.000 0.000 0.200 129 Q C 2.216 178.163 176.000 -0.089 0.000 0.974 129 Q CA 1.540 57.271 55.803 -0.119 0.000 0.840 129 Q CB 0.081 28.751 28.738 -0.114 0.000 0.898 129 Q HN 0.540 nan 8.270 nan 0.000 0.430 130 Q N -1.017 118.687 119.800 -0.159 0.000 2.167 130 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 130 Q C 1.607 177.670 176.000 0.106 0.000 0.970 130 Q CA 1.219 56.987 55.803 -0.058 0.000 0.855 130 Q CB -0.012 28.669 28.738 -0.096 0.000 0.911 130 Q HN 0.497 nan 8.270 nan 0.000 0.438 131 W N 0.794 122.081 121.300 -0.022 0.000 2.402 131 W HA -0.084 4.576 4.660 0.000 0.000 0.286 131 W C 2.200 178.697 176.519 -0.037 0.000 1.221 131 W CA 0.681 58.011 57.345 -0.025 0.000 1.257 131 W CB -0.806 28.642 29.460 -0.021 0.000 1.120 131 W HN 0.255 nan 8.180 nan 0.000 0.551 132 Q N 1.240 121.143 119.800 0.172 0.000 2.079 132 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 132 Q C 1.951 177.959 176.000 0.013 0.000 0.974 132 Q CA 1.795 57.637 55.803 0.065 0.000 0.840 132 Q CB -0.261 28.493 28.738 0.027 0.000 0.898 132 Q HN -0.086 nan 8.270 nan 0.000 0.430 133 K N -0.048 120.365 120.400 0.021 0.000 2.097 133 K HA -0.009 4.311 4.320 0.000 0.000 0.206 133 K C 1.889 178.492 176.600 0.004 0.000 1.049 133 K CA 1.176 57.462 56.287 -0.003 0.000 0.933 133 K CB -0.312 32.191 32.500 0.005 0.000 0.717 133 K HN 0.276 nan 8.250 nan 0.000 0.442 134 I N 0.178 120.778 120.570 0.049 0.000 2.226 134 I HA -0.302 3.868 4.170 0.000 0.000 0.245 134 I C 2.158 178.276 176.117 0.001 0.000 1.100 134 I CA 1.235 62.559 61.300 0.040 0.000 1.374 134 I CB -0.324 37.725 38.000 0.081 0.000 1.057 134 I HN 0.136 nan 8.210 nan 0.000 0.413 135 A N 1.023 123.841 122.820 -0.003 0.000 1.902 135 A HA -0.165 4.155 4.320 0.000 0.000 0.217 135 A C 2.290 179.839 177.584 -0.058 0.000 1.181 135 A CA 1.413 53.429 52.037 -0.035 0.000 0.623 135 A CB -0.760 18.221 19.000 -0.032 0.000 0.818 135 A HN 0.365 nan 8.150 nan 0.000 0.443 136 I N -0.258 120.252 120.570 -0.100 0.000 2.179 136 I HA -0.295 3.875 4.170 0.000 0.000 0.242 136 I C 2.952 179.056 176.117 -0.021 0.000 1.088 136 I CA 1.168 62.372 61.300 -0.160 0.000 1.357 136 I CB -0.338 37.504 38.000 -0.262 0.000 1.051 136 I HN 0.366 nan 8.210 nan 0.000 0.409 137 A N 0.599 123.408 122.820 -0.019 0.000 1.969 137 A HA -0.092 4.228 4.320 0.000 0.000 0.218 137 A C 2.525 180.120 177.584 0.017 0.000 1.169 137 A CA 1.607 53.646 52.037 0.003 0.000 0.635 137 A CB -0.688 18.300 19.000 -0.019 0.000 0.810 137 A HN 0.434 nan 8.150 nan 0.000 0.445 138 A N -0.938 121.879 122.820 -0.004 0.000 1.933 138 A HA -0.164 4.156 4.320 0.000 0.000 0.218 138 A C 2.271 179.848 177.584 -0.012 0.000 1.175 138 A CA 1.687 53.713 52.037 -0.019 0.000 0.628 138 A CB -1.187 17.787 19.000 -0.044 0.000 0.814 138 A HN 0.595 nan 8.150 nan 0.000 0.444 139 C N -0.793 118.513 119.300 0.010 0.000 2.440 139 C HA -0.042 4.418 4.460 0.000 0.000 0.278 139 C C 2.593 177.573 174.990 -0.016 0.000 1.295 139 C CA 0.967 59.984 59.018 -0.002 0.000 1.738 139 C CB -1.247 26.539 27.740 0.076 0.000 1.987 139 C HN 0.677 nan 8.230 nan 0.000 0.492 140 E N 0.219 120.512 120.200 0.155 0.000 2.085 140 E HA -0.264 4.086 4.350 0.000 0.000 0.194 140 E C 2.373 179.007 176.600 0.057 0.000 0.994 140 E CA 1.110 57.627 56.400 0.196 0.000 0.801 140 E CB -0.256 29.596 29.700 0.253 0.000 0.743 140 E HN 0.599 nan 8.360 nan 0.000 0.453 141 Q N 0.599 120.419 119.800 0.033 0.000 2.020 141 Q HA -0.135 4.205 4.340 0.000 0.000 0.198 141 Q C 2.454 178.442 176.000 -0.019 0.000 0.974 141 Q CA 1.857 57.667 55.803 0.012 0.000 0.829 141 Q CB -0.255 28.489 28.738 0.010 0.000 0.894 141 Q HN 0.515 nan 8.270 nan 0.000 0.433 142 C N -1.631 117.646 119.300 -0.040 0.000 2.514 142 C HA 0.486 4.946 4.460 0.000 0.000 0.271 142 C C 1.671 176.614 174.990 -0.078 0.000 1.399 142 C CA 0.584 59.570 59.018 -0.054 0.000 1.765 142 C CB -0.511 27.196 27.740 -0.056 0.000 1.893 142 C HN 0.699 nan 8.230 nan 0.000 0.531 143 G N 0.321 109.049 108.800 -0.121 0.000 2.179 143 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 143 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 143 G C 0.083 174.850 174.900 -0.221 0.000 0.990 143 G CA -0.153 44.848 45.100 -0.166 0.000 0.646 143 G HN 0.691 nan 8.290 nan 0.000 0.517 144 R N 0.535 120.913 120.500 -0.203 0.000 2.537 144 R HA 0.291 4.631 4.340 0.000 0.000 0.280 144 R C 0.332 176.461 176.300 -0.286 0.000 1.058 144 R CA -0.058 55.937 56.100 -0.175 0.000 1.057 144 R CB 0.253 30.496 30.300 -0.095 0.000 0.973 144 R HN 0.137 nan 8.270 nan 0.000 0.438 145 N N 2.530 121.127 118.700 -0.172 0.000 2.238 145 N HA 0.186 4.926 4.740 0.000 0.000 0.222 145 N C -0.437 175.175 175.510 0.169 0.000 1.133 145 N CA 0.334 53.336 53.050 -0.080 0.000 0.854 145 N CB 0.688 39.145 38.487 -0.050 0.000 1.041 145 N HN 0.444 nan 8.380 nan 0.000 0.510 146 I N 0.839 121.479 120.570 0.117 0.000 2.499 146 I HA 0.254 4.424 4.170 0.000 0.000 0.288 146 I C -0.696 175.488 176.117 0.111 0.000 1.048 146 I CA -0.873 60.511 61.300 0.141 0.000 1.062 146 I CB 2.820 40.864 38.000 0.074 0.000 1.238 146 I HN -0.363 nan 8.210 nan 0.000 0.426 147 V N 7.675 127.660 119.914 0.117 0.000 2.350 147 V HA 0.301 4.421 4.120 0.000 0.000 0.276 147 V C -1.854 174.239 176.094 -0.003 0.000 1.028 147 V CA -1.468 60.842 62.300 0.017 0.000 0.860 147 V CB 1.043 32.786 31.823 -0.134 0.000 0.990 147 V HN 0.578 nan 8.190 nan 0.000 0.453 148 P HA 0.159 nan 4.420 nan 0.000 0.271 148 P C -0.364 176.925 177.300 -0.019 0.000 1.216 148 P CA -0.260 62.829 63.100 -0.018 0.000 0.771 148 P CB 0.711 32.396 31.700 -0.026 0.000 0.864 149 E N 2.715 122.907 120.200 -0.014 0.000 2.331 149 E HA 0.350 4.700 4.350 0.000 0.000 0.272 149 E C -0.386 176.222 176.600 0.014 0.000 1.036 149 E CA -0.813 55.588 56.400 0.001 0.000 0.864 149 E CB 0.483 30.189 29.700 0.009 0.000 1.035 149 E HN 0.201 nan 8.360 nan 0.000 0.408 150 I N 3.548 124.147 120.570 0.047 0.000 2.310 150 I HA 0.198 4.368 4.170 0.000 0.000 0.287 150 I C 0.785 176.964 176.117 0.104 0.000 1.073 150 I CA -0.429 60.928 61.300 0.095 0.000 1.216 150 I CB -0.022 38.078 38.000 0.166 0.000 1.415 150 I HN 0.575 nan 8.210 nan 0.000 0.480 151 R N 6.475 127.037 120.500 0.102 0.000 2.863 151 R HA 0.221 4.561 4.340 0.000 0.000 0.273 151 R C -2.028 174.348 176.300 0.126 0.000 1.057 151 R CA -1.042 55.124 56.100 0.111 0.000 1.191 151 R CB -0.050 30.335 30.300 0.142 0.000 1.104 151 R HN 0.366 nan 8.270 nan 0.000 0.519 152 P HA 0.006 nan 4.420 nan 0.000 0.274 152 P C -0.071 177.303 177.300 0.123 0.000 1.237 152 P CA -0.462 62.694 63.100 0.093 0.000 0.793 152 P CB 0.527 32.268 31.700 0.069 0.000 0.977 156 L N 1.813 123.082 121.223 0.077 0.000 2.051 156 L HA -0.333 4.007 4.340 0.000 0.000 0.214 156 L C 2.169 179.126 176.870 0.145 0.000 1.076 156 L CA 2.077 56.973 54.840 0.092 0.000 0.758 156 L CB 0.023 42.072 42.059 -0.017 0.000 0.890 156 L HN 0.863 nan 8.230 nan 0.000 0.433 157 Q N -0.557 119.286 119.800 0.070 0.000 2.061 157 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 157 Q C 1.757 177.822 176.000 0.108 0.000 0.984 157 Q CA 2.222 58.064 55.803 0.066 0.000 0.846 157 Q CB -0.065 28.685 28.738 0.019 0.000 0.902 157 Q HN 0.593 nan 8.270 nan 0.000 0.421 158 D N -0.705 119.769 120.400 0.123 0.000 2.178 158 D HA -0.158 4.482 4.640 0.000 0.000 0.202 158 D C 1.374 177.772 176.300 0.164 0.000 0.974 158 D CA 0.809 54.884 54.000 0.124 0.000 0.841 158 D CB -0.348 40.526 40.800 0.123 0.000 0.953 158 D HN 0.434 nan 8.370 nan 0.000 0.478 159 W N 1.378 122.709 121.300 0.052 0.000 2.381 159 W HA -0.192 4.468 4.660 -0.000 0.000 0.301 159 W C 2.237 178.802 176.519 0.078 0.000 1.205 159 W CA 0.900 58.277 57.345 0.055 0.000 1.285 159 W CB -0.403 29.086 29.460 0.048 0.000 1.133 159 W HN -0.072 nan 8.180 nan 0.000 0.521 160 C N 0.508 119.982 119.300 0.291 0.000 2.419 160 C HA 0.011 4.471 4.460 0.000 0.000 0.283 160 C C 2.754 177.795 174.990 0.085 0.000 1.373 160 C CA 1.286 60.475 59.018 0.285 0.000 1.781 160 C CB -1.881 26.061 27.740 0.337 0.000 1.886 160 C HN 0.437 nan 8.230 nan 0.000 0.520 161 A N -0.106 122.730 122.820 0.025 0.000 2.218 161 A HA 0.082 4.402 4.320 0.000 0.000 0.209 161 A C 0.708 178.239 177.584 -0.087 0.000 1.168 161 A CA 0.167 52.196 52.037 -0.015 0.000 0.804 161 A CB -0.233 18.776 19.000 0.016 0.000 0.834 161 A HN 0.673 nan 8.150 nan 0.000 0.482 162 E N 1.917 122.010 120.200 -0.179 0.000 2.398 162 E HA 0.118 4.468 4.350 0.000 0.000 0.263 162 E C -0.593 175.877 176.600 -0.216 0.000 1.046 162 E CA -0.288 55.989 56.400 -0.204 0.000 0.908 162 E CB 0.401 29.918 29.700 -0.304 0.000 0.963 162 E HN 0.625 nan 8.360 nan 0.000 0.431 163 N N 2.623 121.235 118.700 -0.147 0.000 2.479 163 N HA 0.145 4.885 4.740 0.000 0.000 0.261 163 N C -0.886 174.558 175.510 -0.110 0.000 0.979 163 N CA -0.395 52.576 53.050 -0.132 0.000 0.930 163 N CB 1.687 40.120 38.487 -0.090 0.000 1.172 163 N HN 0.354 nan 8.380 nan 0.000 0.499 164 D N 1.325 121.649 120.400 -0.127 0.000 2.520 164 D HA 0.174 4.814 4.640 0.000 0.000 0.223 164 D C 0.944 177.197 176.300 -0.079 0.000 1.186 164 D CA 0.400 54.350 54.000 -0.083 0.000 0.821 164 D CB 0.437 41.197 40.800 -0.068 0.000 1.072 164 D HN 0.871 nan 8.370 nan 0.000 0.518 165 G N 1.193 109.932 108.800 -0.101 0.000 2.160 165 G HA2 -0.163 3.797 3.960 0.000 0.000 0.251 165 G HA3 -0.163 3.797 3.960 0.000 0.000 0.251 165 G C 0.423 175.260 174.900 -0.106 0.000 1.008 165 G CA 0.433 45.477 45.100 -0.093 0.000 0.724 165 G HN 0.572 nan 8.290 nan 0.000 0.514 166 A N -0.746 121.993 122.820 -0.135 0.000 2.320 166 A HA 0.847 5.167 4.320 0.000 0.000 0.334 166 A C 0.083 177.547 177.584 -0.199 0.000 1.147 166 A CA -0.560 51.392 52.037 -0.142 0.000 0.820 166 A CB 1.327 20.258 19.000 -0.116 0.000 1.218 166 A HN 1.452 nan 8.150 nan 0.000 0.482 167 L N 1.277 122.386 121.223 -0.191 0.000 2.369 167 L HA 0.290 4.630 4.340 0.000 0.000 0.279 167 L C 0.031 176.742 176.870 -0.265 0.000 1.108 167 L CA 0.367 55.070 54.840 -0.228 0.000 0.852 167 L CB -0.113 41.818 42.059 -0.214 0.000 1.169 167 L HN 0.583 nan 8.230 nan 0.000 0.452 168 K N 6.660 126.809 120.400 -0.419 0.000 2.312 168 K HA 0.511 4.831 4.320 0.000 0.000 0.287 168 K C -1.044 175.359 176.600 -0.330 0.000 1.062 168 K CA -0.143 55.752 56.287 -0.653 0.000 0.934 168 K CB 0.733 32.288 32.500 -1.575 0.000 1.027 168 K HN 0.572 nan 8.250 nan 0.000 0.478 169 L N 2.762 124.013 121.223 0.047 0.000 2.370 169 L HA 0.466 4.806 4.340 0.000 0.000 0.266 169 L C -0.683 176.421 176.870 0.390 0.000 1.002 169 L CA -1.013 53.953 54.840 0.210 0.000 0.818 169 L CB 2.121 44.230 42.059 0.083 0.000 1.325 169 L HN 0.783 nan 8.230 nan 0.000 0.418 170 N N 0.921 119.797 118.700 0.293 0.000 2.484 170 N HA 0.607 5.347 4.740 0.000 0.000 0.269 170 N C -1.743 173.851 175.510 0.139 0.000 1.237 170 N CA -0.827 52.336 53.050 0.189 0.000 0.838 170 N CB 1.303 39.852 38.487 0.104 0.000 1.593 170 N HN 0.228 nan 8.380 nan 0.000 0.485 171 L N 1.268 122.549 121.223 0.096 0.000 2.418 171 L HA 0.528 4.868 4.340 0.000 0.000 0.265 171 L C -0.114 176.831 176.870 0.125 0.000 1.143 171 L CA 0.262 55.157 54.840 0.091 0.000 0.809 171 L CB 0.322 42.408 42.059 0.045 0.000 1.124 171 L HN 0.745 nan 8.230 nan 0.000 0.456 172 H N 2.800 121.889 119.070 0.033 0.000 3.153 172 H HA 0.162 4.718 4.556 -0.000 0.000 0.323 172 H C -2.387 172.961 175.328 0.032 0.000 1.096 172 H CA -0.890 55.175 56.048 0.028 0.000 1.385 172 H CB 2.584 32.365 29.762 0.032 0.000 2.027 172 H HN 0.329 nan 8.280 nan 0.000 0.499 173 P HA -0.112 nan 4.420 nan 0.000 0.222 173 P C 1.045 178.473 177.300 0.214 0.000 1.147 173 P CA 0.873 64.073 63.100 0.165 0.000 0.790 173 P CB 0.348 32.091 31.700 0.073 0.000 0.780 174 R N -0.094 120.614 120.500 0.346 0.000 2.193 174 R HA 0.260 4.600 4.340 0.000 0.000 0.213 174 R C 1.157 177.507 176.300 0.084 0.000 1.055 174 R CA 0.220 56.398 56.100 0.130 0.000 0.995 174 R CB -0.932 29.361 30.300 -0.011 0.000 0.893 174 R HN -0.067 nan 8.270 nan 0.000 0.459 175 A N 2.029 124.910 122.820 0.103 0.000 2.583 175 A HA -0.066 4.254 4.320 0.000 0.000 0.231 175 A C 0.286 177.923 177.584 0.089 0.000 1.065 175 A CA 0.654 52.739 52.037 0.081 0.000 0.760 175 A CB -0.068 18.989 19.000 0.095 0.000 1.001 175 A HN 0.795 nan 8.150 nan 0.000 0.509 176 H N -1.835 117.242 119.070 0.011 0.000 3.058 176 H HA 0.371 4.927 4.556 -0.000 0.000 0.258 176 H C -0.437 174.857 175.328 -0.056 0.000 1.015 176 H CA -0.198 55.815 56.048 -0.059 0.000 1.210 176 H CB -0.140 29.530 29.762 -0.154 0.000 1.481 176 H HN 0.510 nan 8.280 nan 0.000 0.492 177 Y N 1.454 121.445 120.300 -0.516 0.000 2.304 177 Y HA 0.424 4.974 4.550 -0.000 0.000 0.327 177 Y C 0.644 176.492 175.900 -0.087 0.000 1.209 177 Y CA -0.191 57.730 58.100 -0.298 0.000 1.299 177 Y CB 1.523 39.789 38.460 -0.322 0.000 1.249 177 Y HN 0.235 nan 8.280 nan 0.000 0.519 178 S N 2.011 117.826 115.700 0.191 0.000 2.566 178 S HA 0.421 4.891 4.470 0.000 0.000 0.298 178 S C 0.930 175.619 174.600 0.148 0.000 1.083 178 S CA -0.701 57.578 58.200 0.133 0.000 0.978 178 S CB 0.602 63.866 63.200 0.106 0.000 1.073 178 S HN 0.679 nan 8.310 nan 0.000 0.491 179 I N 2.843 123.491 120.570 0.129 0.000 2.423 179 I HA -0.139 4.031 4.170 0.000 0.000 0.254 179 I C 2.399 178.658 176.117 0.235 0.000 1.151 179 I CA 1.176 62.584 61.300 0.179 0.000 1.421 179 I CB -0.114 37.975 38.000 0.149 0.000 1.079 179 I HN 0.688 nan 8.210 nan 0.000 0.431 180 K N 0.645 121.123 120.400 0.130 0.000 2.296 180 K HA -0.093 4.227 4.320 0.000 0.000 0.200 180 K C 1.697 178.386 176.600 0.149 0.000 1.048 180 K CA 1.544 57.876 56.287 0.076 0.000 0.966 180 K CB 0.112 32.626 32.500 0.023 0.000 0.754 180 K HN 0.370 nan 8.250 nan 0.000 0.466 181 T N -0.928 113.736 114.554 0.183 0.000 3.105 181 T HA 0.182 4.532 4.350 0.000 0.000 0.253 181 T C 0.265 175.112 174.700 0.245 0.000 1.047 181 T CA -0.564 61.659 62.100 0.206 0.000 0.944 181 T CB 0.022 69.009 68.868 0.199 0.000 1.016 181 T HN -0.111 nan 8.240 nan 0.000 0.544 182 L N 4.294 125.645 121.223 0.213 0.000 2.513 182 L HA 0.258 4.598 4.340 0.000 0.000 0.272 182 L C -0.531 176.361 176.870 0.037 0.000 1.187 182 L CA -1.568 53.286 54.840 0.023 0.000 0.895 182 L CB 0.726 42.741 42.059 -0.073 0.000 1.147 182 L HN 0.065 nan 8.230 nan 0.000 0.483 183 P HA -0.072 nan 4.420 nan 0.000 0.216 183 P C 0.396 177.668 177.300 -0.046 0.000 1.153 183 P CA 0.892 63.995 63.100 0.006 0.000 0.848 183 P CB 0.444 32.149 31.700 0.008 0.000 0.787 184 T N -1.621 112.840 114.554 -0.156 0.000 2.769 184 T HA 0.497 4.847 4.350 0.000 0.000 0.306 184 T C -2.037 172.472 174.700 -0.319 0.000 1.400 184 T CA -0.700 61.286 62.100 -0.190 0.000 1.007 184 T CB 0.948 69.750 68.868 -0.109 0.000 1.392 184 T HN -0.267 nan 8.240 nan 0.000 0.500 185 I N 4.209 124.602 120.570 -0.294 0.000 2.410 185 I HA 0.409 4.579 4.170 0.000 0.000 0.286 185 I C -1.763 174.259 176.117 -0.160 0.000 1.009 185 I CA -2.225 58.898 61.300 -0.293 0.000 1.111 185 I CB 1.276 39.073 38.000 -0.339 0.000 1.262 185 I HN 0.572 nan 8.210 nan 0.000 0.443 186 P HA 0.168 nan 4.420 nan 0.000 0.272 186 P C 0.600 177.858 177.300 -0.070 0.000 1.254 186 P CA -0.323 62.718 63.100 -0.099 0.000 0.795 186 P CB 1.143 32.778 31.700 -0.109 0.000 1.022 187 A N 0.764 123.554 122.820 -0.050 0.000 2.067 187 A HA 0.009 4.329 4.320 0.000 0.000 0.219 187 A C 2.104 179.671 177.584 -0.028 0.000 1.158 187 A CA 1.640 53.660 52.037 -0.030 0.000 0.661 187 A CB -1.464 17.523 19.000 -0.023 0.000 0.801 187 A HN 0.692 nan 8.150 nan 0.000 0.452 188 G N -1.647 107.127 108.800 -0.044 0.000 2.920 188 G HA2 0.419 4.379 3.960 0.000 0.000 0.208 188 G HA3 0.419 4.379 3.960 0.000 0.000 0.208 188 G C 1.052 175.932 174.900 -0.034 0.000 1.159 188 G CA 0.607 45.685 45.100 -0.038 0.000 0.784 188 G HN 1.494 nan 8.290 nan 0.000 0.535 189 G N -1.121 107.652 108.800 -0.044 0.000 2.512 189 G HA2 -0.133 3.827 3.960 0.000 0.000 0.254 189 G HA3 -0.133 3.827 3.960 0.000 0.000 0.254 189 G C -0.411 174.452 174.900 -0.062 0.000 1.199 189 G CA -0.061 45.014 45.100 -0.041 0.000 0.941 189 G HN 0.905 nan 8.290 nan 0.000 0.569 190 V N 0.713 120.611 119.914 -0.027 0.000 2.823 190 V HA 0.763 4.883 4.120 0.000 0.000 0.312 190 V C 0.197 176.312 176.094 0.035 0.000 1.072 190 V CA -0.695 61.588 62.300 -0.029 0.000 0.937 190 V CB 1.996 33.806 31.823 -0.022 0.000 1.013 190 V HN 0.756 nan 8.190 nan 0.000 0.430 191 R N 2.747 123.248 120.500 0.002 0.000 2.310 191 R HA 0.512 4.852 4.340 0.000 0.000 0.316 191 R C -1.297 175.155 176.300 0.254 0.000 1.004 191 R CA -0.636 55.512 56.100 0.081 0.000 0.900 191 R CB 1.456 31.615 30.300 -0.234 0.000 1.152 191 R HN 0.530 nan 8.270 nan 0.000 0.513 192 L N 4.845 126.250 121.223 0.303 0.000 2.257 192 L HA 0.376 4.716 4.340 0.000 0.000 0.290 192 L C -1.148 175.867 176.870 0.243 0.000 1.044 192 L CA -0.663 54.329 54.840 0.254 0.000 0.810 192 L CB 1.006 43.151 42.059 0.143 0.000 1.193 192 L HN 0.436 nan 8.230 nan 0.000 0.425 193 L N 6.744 128.124 121.223 0.262 0.000 2.289 193 L HA 0.626 4.966 4.340 0.000 0.000 0.285 193 L C -1.086 175.772 176.870 -0.020 0.000 1.049 193 L CA 0.049 54.910 54.840 0.036 0.000 0.804 193 L CB 0.984 43.128 42.059 0.142 0.000 1.195 193 L HN 0.458 nan 8.230 nan 0.000 0.428 194 I N 5.114 125.622 120.570 -0.103 0.000 2.447 194 I HA 0.422 4.592 4.170 0.000 0.000 0.287 194 I C 0.816 176.876 176.117 -0.096 0.000 1.023 194 I CA -0.376 60.881 61.300 -0.072 0.000 1.083 194 I CB 1.019 38.982 38.000 -0.061 0.000 1.245 194 I HN 0.754 nan 8.210 nan 0.000 0.434 195 G N 4.386 113.142 108.800 -0.074 0.000 2.683 195 G HA2 0.358 4.318 3.960 0.000 0.000 0.260 195 G HA3 0.358 4.318 3.960 0.000 0.000 0.260 195 G C 0.395 175.261 174.900 -0.055 0.000 1.238 195 G CA -0.196 44.861 45.100 -0.071 0.000 0.934 195 G HN 0.701 nan 8.290 nan 0.000 0.534 196 S N -1.144 114.532 115.700 -0.039 0.000 2.652 196 S HA 0.209 4.679 4.470 0.000 0.000 0.267 196 S C 1.291 175.879 174.600 -0.021 0.000 1.201 196 S CA 0.114 58.301 58.200 -0.021 0.000 0.996 196 S CB 1.194 64.398 63.200 0.007 0.000 1.054 196 S HN 0.653 nan 8.310 nan 0.000 0.561 197 E N 1.140 121.332 120.200 -0.013 0.000 2.082 197 E HA -0.218 4.132 4.350 0.000 0.000 0.215 197 E C 2.118 178.707 176.600 -0.019 0.000 1.048 197 E CA 2.234 58.624 56.400 -0.016 0.000 0.869 197 E CB -1.349 28.347 29.700 -0.008 0.000 0.773 197 E HN 0.851 nan 8.360 nan 0.000 0.466 198 G N -0.345 108.446 108.800 -0.014 0.000 2.446 198 G HA2 0.024 3.984 3.960 0.000 0.000 0.217 198 G HA3 0.024 3.984 3.960 0.000 0.000 0.217 198 G C 0.805 175.686 174.900 -0.030 0.000 1.168 198 G CA 1.407 46.495 45.100 -0.019 0.000 0.771 198 G HN 0.760 nan 8.290 nan 0.000 0.551 199 G N -1.768 107.011 108.800 -0.034 0.000 2.354 199 G HA2 0.072 4.032 3.960 0.000 0.000 0.582 199 G HA3 0.072 4.032 3.960 0.000 0.000 0.582 199 G C -0.669 174.198 174.900 -0.055 0.000 1.316 199 G CA -0.678 44.393 45.100 -0.049 0.000 0.995 199 G HN 0.538 nan 8.290 nan 0.000 0.573 200 L N 1.863 123.045 121.223 -0.069 0.000 2.500 200 L HA 0.331 4.671 4.340 0.000 0.000 0.272 200 L C 1.730 178.564 176.870 -0.060 0.000 1.149 200 L CA 0.119 54.918 54.840 -0.069 0.000 0.897 200 L CB 0.388 42.403 42.059 -0.074 0.000 1.178 200 L HN 0.868 nan 8.230 nan 0.000 0.473 201 S N 2.720 118.388 115.700 -0.053 0.000 2.617 201 S HA 0.213 4.683 4.470 0.000 0.000 0.255 201 S C 1.238 175.819 174.600 -0.032 0.000 1.318 201 S CA -0.128 58.047 58.200 -0.043 0.000 0.978 201 S CB 1.176 64.348 63.200 -0.047 0.000 0.961 201 S HN 0.655 nan 8.310 nan 0.000 0.582 202 A N 0.313 123.120 122.820 -0.022 0.000 2.014 202 A HA -0.058 4.262 4.320 0.000 0.000 0.218 202 A C 2.372 179.947 177.584 -0.014 0.000 1.163 202 A CA 1.291 53.324 52.037 -0.007 0.000 0.652 202 A CB -0.968 18.030 19.000 -0.003 0.000 0.808 202 A HN 0.956 nan 8.150 nan 0.000 0.449 203 Q N -0.560 119.222 119.800 -0.030 0.000 2.163 203 Q HA -0.033 4.307 4.340 0.000 0.000 0.198 203 Q C 1.495 177.466 176.000 -0.048 0.000 0.954 203 Q CA 1.217 56.998 55.803 -0.038 0.000 0.851 203 Q CB -0.386 28.323 28.738 -0.050 0.000 0.928 203 Q HN 0.665 nan 8.270 nan 0.000 0.459 204 E N 1.191 121.356 120.200 -0.059 0.000 2.106 204 E HA -0.098 4.252 4.350 0.000 0.000 0.192 204 E C 1.855 178.405 176.600 -0.082 0.000 0.984 204 E CA 1.225 57.578 56.400 -0.078 0.000 0.806 204 E CB -0.052 29.597 29.700 -0.085 0.000 0.750 204 E HN 0.459 nan 8.360 nan 0.000 0.458 205 I N 0.693 121.236 120.570 -0.046 0.000 3.001 205 I HA -0.130 4.040 4.170 0.000 0.000 0.268 205 I C 2.266 178.370 176.117 -0.021 0.000 1.267 205 I CA 0.281 61.569 61.300 -0.020 0.000 1.472 205 I CB -0.130 37.908 38.000 0.062 0.000 1.089 205 I HN 0.070 nan 8.210 nan 0.000 0.468 206 A N 0.519 123.325 122.820 -0.024 0.000 1.898 206 A HA -0.155 4.165 4.320 0.000 0.000 0.214 206 A C 2.278 179.852 177.584 -0.016 0.000 1.183 206 A CA 1.045 53.074 52.037 -0.014 0.000 0.622 206 A CB -0.330 18.661 19.000 -0.014 0.000 0.824 206 A HN 0.392 nan 8.150 nan 0.000 0.444 207 Q N -0.396 119.383 119.800 -0.035 0.000 2.172 207 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 207 Q C 2.241 178.226 176.000 -0.025 0.000 0.964 207 Q CA 1.813 57.602 55.803 -0.024 0.000 0.855 207 Q CB -0.353 28.366 28.738 -0.032 0.000 0.918 207 Q HN 0.876 nan 8.270 nan 0.000 0.444 208 T N -1.416 113.062 114.554 -0.128 0.000 2.867 208 T HA -0.122 4.228 4.350 0.000 0.000 0.268 208 T C 1.470 176.226 174.700 0.093 0.000 1.057 208 T CA 1.116 63.075 62.100 -0.235 0.000 1.136 208 T CB -0.095 68.442 68.868 -0.551 0.000 0.874 208 T HN 0.262 nan 8.240 nan 0.000 0.466 209 E N 1.542 121.773 120.200 0.051 0.000 2.072 209 E HA -0.184 4.166 4.350 0.000 0.000 0.191 209 E C 2.559 179.211 176.600 0.086 0.000 0.985 209 E CA 1.384 57.830 56.400 0.076 0.000 0.801 209 E CB -0.202 29.520 29.700 0.036 0.000 0.750 209 E HN 0.873 nan 8.360 nan 0.000 0.452 210 Q N 0.535 120.377 119.800 0.071 0.000 2.123 210 Q HA -0.129 4.211 4.340 0.000 0.000 0.199 210 Q C 1.734 177.784 176.000 0.083 0.000 0.966 210 Q CA 0.848 56.688 55.803 0.061 0.000 0.845 210 Q CB -0.021 28.742 28.738 0.041 0.000 0.907 210 Q HN 0.059 nan 8.270 nan 0.000 0.439 211 Q N 0.449 120.337 119.800 0.148 0.000 2.515 211 Q HA 0.079 4.419 4.340 0.000 0.000 0.212 211 Q C 0.721 176.790 176.000 0.115 0.000 0.970 211 Q CA 0.955 56.857 55.803 0.166 0.000 0.941 211 Q CB 0.338 29.275 28.738 0.332 0.000 0.998 211 Q HN 0.701 nan 8.270 nan 0.000 0.518 212 G N 0.915 109.791 108.800 0.126 0.000 2.198 212 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 212 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 212 G C -0.164 174.761 174.900 0.042 0.000 1.042 212 G CA -0.172 44.963 45.100 0.057 0.000 0.791 212 G HN 0.305 nan 8.290 nan 0.000 0.502 213 F N 0.556 120.499 119.950 -0.011 0.000 2.496 213 F HA 0.419 4.946 4.527 0.000 0.000 0.344 213 F C 1.390 177.187 175.800 -0.005 0.000 1.155 213 F CA 0.874 58.870 58.000 -0.007 0.000 1.302 213 F CB 0.965 39.978 39.000 0.023 0.000 1.159 213 F HN 0.012 nan 8.300 nan 0.000 0.595 214 T N 3.317 117.940 114.554 0.115 0.000 2.756 214 T HA 0.210 4.560 4.350 0.000 0.000 0.290 214 T C -0.446 174.317 174.700 0.105 0.000 0.985 214 T CA -0.728 61.402 62.100 0.050 0.000 0.955 214 T CB 0.413 69.211 68.868 -0.117 0.000 0.930 214 T HN 0.443 nan 8.240 nan 0.000 0.451 215 E N 2.964 123.239 120.200 0.126 0.000 2.331 215 E HA 0.499 4.849 4.350 0.000 0.000 0.272 215 E C 0.077 176.742 176.600 0.108 0.000 1.036 215 E CA -0.436 56.041 56.400 0.130 0.000 0.864 215 E CB 0.923 30.691 29.700 0.113 0.000 1.035 215 E HN 0.612 nan 8.360 nan 0.000 0.408 216 I N -0.832 119.804 120.570 0.110 0.000 2.934 216 I HA 0.475 4.645 4.170 0.000 0.000 0.306 216 I C -0.861 175.315 176.117 0.097 0.000 1.110 216 I CA -1.217 60.142 61.300 0.098 0.000 1.019 216 I CB 1.274 39.324 38.000 0.084 0.000 1.227 216 I HN 0.295 nan 8.210 nan 0.000 0.434 217 L N 3.326 124.601 121.223 0.087 0.000 2.375 217 L HA 0.523 4.863 4.340 0.000 0.000 0.268 217 L C -0.555 176.355 176.870 0.065 0.000 1.058 217 L CA -0.779 54.107 54.840 0.076 0.000 0.803 217 L CB 1.787 43.888 42.059 0.070 0.000 1.212 217 L HN 0.548 nan 8.230 nan 0.000 0.451 218 L N 2.088 123.343 121.223 0.053 0.000 2.559 218 L HA 0.566 4.906 4.340 0.000 0.000 0.276 218 L C -0.264 176.626 176.870 0.033 0.000 1.457 218 L CA 0.449 55.314 54.840 0.043 0.000 0.708 218 L CB 0.373 42.456 42.059 0.041 0.000 0.987 218 L HN 0.753 nan 8.230 nan 0.000 0.518 219 G N 0.898 109.718 108.800 0.032 0.000 2.663 219 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 219 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 219 G C 0.024 174.938 174.900 0.024 0.000 1.288 219 G CA -0.198 44.917 45.100 0.025 0.000 0.836 219 G HN 0.296 nan 8.290 nan 0.000 0.584 220 K N -0.040 120.371 120.400 0.019 0.000 2.417 220 K HA 0.141 4.461 4.320 0.000 0.000 0.196 220 K C 1.069 177.676 176.600 0.012 0.000 1.023 220 K CA 0.277 56.574 56.287 0.017 0.000 1.122 220 K CB 0.421 32.930 32.500 0.015 0.000 0.850 220 K HN 0.405 nan 8.250 nan 0.000 0.521 221 R N 0.784 121.289 120.500 0.010 0.000 2.664 221 R HA 0.317 4.657 4.340 0.000 0.000 0.286 221 R C -0.642 175.659 176.300 0.001 0.000 0.967 221 R CA -0.723 55.380 56.100 0.004 0.000 0.933 221 R CB 2.127 32.429 30.300 0.003 0.000 1.146 221 R HN -0.167 nan 8.270 nan 0.000 0.468 222 V N 4.956 124.867 119.914 -0.005 0.000 2.439 222 V HA 0.142 4.262 4.120 0.000 0.000 0.271 222 V C 0.321 176.408 176.094 -0.011 0.000 1.040 222 V CA -0.104 62.190 62.300 -0.011 0.000 1.002 222 V CB 0.284 32.097 31.823 -0.017 0.000 1.000 222 V HN 0.491 nan 8.190 nan 0.000 0.477 223 L N 5.730 126.947 121.223 -0.010 0.000 2.357 223 L HA 0.555 4.895 4.340 0.000 0.000 0.273 223 L C 0.749 177.610 176.870 -0.015 0.000 1.080 223 L CA -0.645 54.190 54.840 -0.008 0.000 0.803 223 L CB 0.992 43.052 42.059 0.001 0.000 1.174 223 L HN 0.556 nan 8.230 nan 0.000 0.443 224 R N 0.388 120.878 120.500 -0.017 0.000 2.637 224 R HA 0.160 4.500 4.340 0.000 0.000 0.269 224 R C 1.099 177.390 176.300 -0.016 0.000 1.089 224 R CA -0.388 55.697 56.100 -0.024 0.000 1.177 224 R CB 0.672 30.949 30.300 -0.038 0.000 1.091 224 R HN 0.644 nan 8.270 nan 0.000 0.540 225 T N 1.768 116.310 114.554 -0.020 0.000 2.592 225 T HA -0.236 4.114 4.350 0.000 0.000 0.267 225 T C 1.664 176.369 174.700 0.007 0.000 1.060 225 T CA 2.069 64.160 62.100 -0.015 0.000 1.167 225 T CB -0.213 68.641 68.868 -0.023 0.000 0.863 225 T HN 0.722 nan 8.240 nan 0.000 0.431 226 E N 1.069 121.281 120.200 0.021 0.000 2.153 226 E HA -0.143 4.207 4.350 0.000 0.000 0.194 226 E C 1.987 178.673 176.600 0.144 0.000 0.988 226 E CA 1.519 57.983 56.400 0.106 0.000 0.811 226 E CB -0.984 28.771 29.700 0.092 0.000 0.746 226 E HN 0.466 nan 8.360 nan 0.000 0.466 227 T N 1.407 116.003 114.554 0.069 0.000 2.851 227 T HA 0.110 4.460 4.350 0.000 0.000 0.262 227 T C 2.092 176.823 174.700 0.053 0.000 1.043 227 T CA 1.473 63.616 62.100 0.071 0.000 1.140 227 T CB -0.275 68.608 68.868 0.026 0.000 0.872 227 T HN 0.407 nan 8.240 nan 0.000 0.446 228 A N 2.296 125.134 122.820 0.030 0.000 1.883 228 A HA -0.141 4.179 4.320 0.000 0.000 0.217 228 A C 2.614 180.213 177.584 0.024 0.000 1.186 228 A CA 2.339 54.389 52.037 0.022 0.000 0.624 228 A CB -1.066 17.939 19.000 0.008 0.000 0.822 228 A HN 0.603 nan 8.150 nan 0.000 0.444 229 S N 0.033 115.746 115.700 0.022 0.000 2.356 229 S HA -0.177 4.293 4.470 0.000 0.000 0.223 229 S C 2.010 176.617 174.600 0.011 0.000 1.032 229 S CA 1.454 59.660 58.200 0.010 0.000 1.005 229 S CB -0.899 62.295 63.200 -0.009 0.000 0.867 229 S HN 0.555 nan 8.310 nan 0.000 0.449 230 L N 1.369 122.607 121.223 0.024 0.000 2.046 230 L HA -0.013 4.327 4.340 0.000 0.000 0.208 230 L C 2.777 179.656 176.870 0.014 0.000 1.077 230 L CA 1.526 56.371 54.840 0.007 0.000 0.747 230 L CB -0.785 41.296 42.059 0.038 0.000 0.896 230 L HN 0.437 nan 8.230 nan 0.000 0.432 231 A N -0.247 122.590 122.820 0.029 0.000 1.898 231 A HA -0.104 4.216 4.320 0.000 0.000 0.216 231 A C 2.435 180.033 177.584 0.024 0.000 1.181 231 A CA 1.521 53.573 52.037 0.025 0.000 0.620 231 A CB -0.954 18.063 19.000 0.028 0.000 0.819 231 A HN 0.582 nan 8.150 nan 0.000 0.442 232 A N -0.013 122.825 122.820 0.029 0.000 1.902 232 A HA -0.073 4.247 4.320 0.000 0.000 0.217 232 A C 2.116 179.723 177.584 0.038 0.000 1.181 232 A CA 1.536 53.596 52.037 0.039 0.000 0.623 232 A CB -0.596 18.430 19.000 0.043 0.000 0.818 232 A HN 0.496 nan 8.150 nan 0.000 0.443 233 I N -0.885 119.700 120.570 0.024 0.000 2.252 233 I HA -0.197 3.973 4.170 0.000 0.000 0.245 233 I C 2.829 178.952 176.117 0.009 0.000 1.102 233 I CA 1.428 62.738 61.300 0.018 0.000 1.385 233 I CB -0.285 37.714 38.000 -0.002 0.000 1.064 233 I HN 0.410 nan 8.210 nan 0.000 0.414 234 S N 0.690 116.390 115.700 0.001 0.000 2.356 234 S HA -0.205 4.265 4.470 0.000 0.000 0.223 234 S C 2.240 176.836 174.600 -0.006 0.000 1.032 234 S CA 1.527 59.723 58.200 -0.007 0.000 1.005 234 S CB -0.234 62.962 63.200 -0.007 0.000 0.867 234 S HN 0.467 nan 8.310 nan 0.000 0.449 235 A N 1.342 124.166 122.820 0.006 0.000 1.902 235 A HA 0.018 4.338 4.320 0.000 0.000 0.217 235 A C 2.240 179.828 177.584 0.007 0.000 1.181 235 A CA 1.543 53.581 52.037 0.001 0.000 0.623 235 A CB -0.843 18.171 19.000 0.023 0.000 0.818 235 A HN 0.579 nan 8.150 nan 0.000 0.443 236 L N -0.800 120.460 121.223 0.061 0.000 2.017 236 L HA -0.222 4.118 4.340 0.000 0.000 0.208 236 L C 2.860 179.779 176.870 0.081 0.000 1.073 236 L CA 1.292 56.218 54.840 0.143 0.000 0.745 236 L CB -0.513 41.628 42.059 0.136 0.000 0.894 236 L HN 0.397 nan 8.230 nan 0.000 0.432 237 Q N -0.613 119.197 119.800 0.017 0.000 2.224 237 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 237 Q C 2.178 178.149 176.000 -0.049 0.000 0.970 237 Q CA 1.399 57.187 55.803 -0.024 0.000 0.865 237 Q CB -0.130 28.588 28.738 -0.033 0.000 0.922 237 Q HN 0.471 nan 8.270 nan 0.000 0.445 238 I N -0.627 119.904 120.570 -0.065 0.000 2.480 238 I HA -0.147 4.023 4.170 0.000 0.000 0.251 238 I C 1.848 177.864 176.117 -0.169 0.000 1.124 238 I CA 0.833 62.081 61.300 -0.087 0.000 1.444 238 I CB -0.003 37.954 38.000 -0.072 0.000 1.098 238 I HN 0.059 nan 8.210 nan 0.000 0.428 239 C N -0.215 118.904 119.300 -0.303 0.000 2.486 239 C HA 0.082 4.542 4.460 0.000 0.000 0.279 239 C C 1.881 176.342 174.990 -0.882 0.000 1.302 239 C CA 0.477 59.076 59.018 -0.698 0.000 1.720 239 C CB -1.097 25.986 27.740 -1.095 0.000 2.030 239 C HN 0.505 nan 8.230 nan 0.000 0.490 240 F N -0.117 119.838 119.950 0.009 0.000 2.798 240 F HA 0.393 4.920 4.527 0.000 0.000 0.328 240 F C 1.270 177.053 175.800 -0.027 0.000 1.098 240 F CA 0.173 58.188 58.000 0.025 0.000 1.172 240 F CB -0.599 38.404 39.000 0.005 0.000 1.072 240 F HN 0.188 nan 8.300 nan 0.000 0.555 241 G N 0.178 108.981 108.800 0.004 0.000 3.039 241 G HA2 0.286 4.246 3.960 0.000 0.000 0.159 241 G HA3 0.286 4.246 3.960 0.000 0.000 0.159 241 G C -0.212 174.613 174.900 -0.125 0.000 1.284 241 G CA 0.061 45.015 45.100 -0.243 0.000 0.996 241 G HN 0.089 nan 8.290 nan 0.000 0.592 242 D N -0.530 119.804 120.400 -0.110 0.000 2.402 242 D HA 0.064 4.704 4.640 0.000 0.000 0.216 242 D C 1.732 178.040 176.300 0.012 0.000 1.128 242 D CA -0.291 53.731 54.000 0.036 0.000 0.833 242 D CB 0.075 40.908 40.800 0.054 0.000 0.971 242 D HN 0.202 nan 8.370 nan 0.000 0.503 243 L N 0.328 121.543 121.223 -0.014 0.000 2.642 243 L HA 0.069 4.409 4.340 0.000 0.000 0.236 243 L C 1.328 178.192 176.870 -0.010 0.000 1.169 243 L CA 1.081 55.910 54.840 -0.018 0.000 0.851 243 L CB -0.076 41.966 42.059 -0.028 0.000 0.968 243 L HN 0.262 nan 8.230 nan 0.000 0.453 244 G N -0.514 108.288 108.800 0.002 0.000 4.144 244 G HA2 0.272 4.232 3.960 0.000 0.000 0.297 244 G HA3 0.272 4.232 3.960 0.000 0.000 0.297 244 G C -0.020 174.886 174.900 0.011 0.000 1.090 244 G CA -0.274 44.826 45.100 0.001 0.000 0.870 244 G HN 0.283 nan 8.290 nan 0.000 0.532 245 E N -0.730 119.479 120.200 0.015 0.000 2.410 245 E HA 0.716 5.066 4.350 0.000 0.000 0.269 245 E C -0.336 176.267 176.600 0.006 0.000 0.937 245 E CA -0.974 55.436 56.400 0.016 0.000 0.793 245 E CB 2.180 31.901 29.700 0.035 0.000 1.314 245 E HN 0.145 nan 8.360 nan 0.000 0.447 246 A N 0.000 122.822 122.820 0.003 0.000 2.254 246 A HA 0.000 4.320 4.320 0.000 0.000 0.244 246 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 246 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 246 A HN 0.000 nan 8.150 nan 0.000 0.486