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 3eps_1_A DATA FIRST_RESID 2 DATA SEQUENCE PRGLELLIAQ TILQGFDAQY GRFLEVTSGA QQRFEQADWH AVQQAMKNRI DATA SEQUENCE HLYDHHVGLV VEQLRCITNG QSTDAEFLLR VKEHYTRLLP DYPRFEIAES DATA SEQUENCE FFNSVYCRLF DHRSLTPERL FIFSSQPERR FRTIPRPLAK DFHPDHGWES DATA SEQUENCE LLMRVISDLP LRLHWQNKSR DIHYIIRHLT ETLGPENLSK SHLQVANELF DATA SEQUENCE YRNKAAWLVG KLITPSGTLP FLLPIHQTDD GELFIDTCLT TTAEASIVFG DATA SEQUENCE FARSYFMVYA PLPAALVEWL REILPGKTTA ELYMAIGCQK HAKTESYREY DATA SEQUENCE LVYLQGCNEQ FIEAPGIRGM VMLVFTLPGF DRVFKVIKDK FAPQKEMSAA DATA SEQUENCE HVRACYQLVK EHDRVGRMAD TQEFENFVLE KRHISPALME LLLQEAAEKI DATA SEQUENCE TDLGEQIVIR HLYIERRMVP LNIWLEQVEG QQLRDAIEEY GNAIRQLAAA DATA SEQUENCE NIFPGDMLFK NFGVTRHGRV VFYDYDEICY MTEVNFRDIP PPRYPXXXXX DATA SEQUENCE XXPWYSVSPG DVFPEEFRHW LCADPRIGPL FEEMHADLFR ADYWRALQNR DATA SEQUENCE IREGHVEDVY AYRRRQRFSV RYG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.380 177.300 0.133 0.000 1.155 2 P CA 0.000 63.165 63.100 0.109 0.000 0.800 2 P CB 0.000 31.750 31.700 0.084 0.000 0.726 3 R N 0.146 120.702 120.500 0.093 0.000 2.094 3 R HA -0.074 4.265 4.340 -0.002 0.000 0.239 3 R C 2.089 178.395 176.300 0.010 0.000 1.137 3 R CA 2.322 58.458 56.100 0.060 0.000 0.943 3 R CB -1.414 28.918 30.300 0.052 0.000 0.850 3 R HN 0.525 nan 8.270 nan 0.000 0.433 4 G N 1.373 110.187 108.800 0.023 0.000 2.505 4 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.220 4 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.220 4 G C 1.432 176.352 174.900 0.033 0.000 1.145 4 G CA 0.834 45.942 45.100 0.013 0.000 0.761 4 G HN 0.250 nan 8.290 nan 0.000 0.571 5 L N 0.602 121.880 121.223 0.092 0.000 2.027 5 L HA 0.052 4.391 4.340 -0.002 0.000 0.206 5 L C 2.788 179.787 176.870 0.215 0.000 1.074 5 L CA 2.054 56.992 54.840 0.164 0.000 0.745 5 L CB -0.566 41.618 42.059 0.209 0.000 0.898 5 L HN 0.393 nan 8.230 nan 0.000 0.433 6 E N -0.656 119.650 120.200 0.176 0.000 2.160 6 E HA -0.241 4.108 4.350 -0.002 0.000 0.195 6 E C 2.106 178.614 176.600 -0.153 0.000 0.991 6 E CA 0.998 57.363 56.400 -0.058 0.000 0.810 6 E CB -0.196 29.431 29.700 -0.122 0.000 0.742 6 E HN 0.377 nan 8.360 nan 0.000 0.466 7 L N 0.656 121.760 121.223 -0.199 0.000 2.095 7 L HA -0.073 4.266 4.340 -0.002 0.000 0.204 7 L C 2.396 179.250 176.870 -0.026 0.000 1.080 7 L CA 1.032 55.750 54.840 -0.204 0.000 0.759 7 L CB -0.893 41.044 42.059 -0.204 0.000 0.914 7 L HN 0.268 nan 8.230 nan 0.000 0.439 8 L N -0.556 120.682 121.223 0.026 0.000 1.989 8 L HA -0.279 4.060 4.340 -0.002 0.000 0.211 8 L C 2.604 179.540 176.870 0.110 0.000 1.071 8 L CA 1.283 56.164 54.840 0.068 0.000 0.749 8 L CB -0.113 41.994 42.059 0.079 0.000 0.890 8 L HN 0.159 nan 8.230 nan 0.000 0.431 9 I N 0.358 121.014 120.570 0.144 0.000 2.069 9 I HA -0.323 3.845 4.170 -0.002 0.000 0.237 9 I C 2.936 179.179 176.117 0.211 0.000 1.053 9 I CA 1.791 63.204 61.300 0.188 0.000 1.311 9 I CB -1.834 36.312 38.000 0.242 0.000 1.030 9 I HN 0.278 nan 8.210 nan 0.000 0.398 10 A N -0.222 122.720 122.820 0.204 0.000 1.927 10 A HA -0.311 4.008 4.320 -0.002 0.000 0.220 10 A C 2.313 180.090 177.584 0.321 0.000 1.185 10 A CA 2.312 54.544 52.037 0.325 0.000 0.639 10 A CB -0.891 18.256 19.000 0.245 0.000 0.820 10 A HN 0.591 nan 8.150 nan 0.000 0.451 11 Q N -1.336 118.568 119.800 0.173 0.000 2.245 11 Q HA -0.095 4.244 4.340 -0.002 0.000 0.201 11 Q C 2.241 178.334 176.000 0.154 0.000 0.955 11 Q CA 1.650 57.528 55.803 0.126 0.000 0.870 11 Q CB -0.127 28.653 28.738 0.071 0.000 0.945 11 Q HN 0.921 nan 8.270 nan 0.000 0.461 12 T N -1.947 112.710 114.554 0.172 0.000 2.985 12 T HA -0.014 4.335 4.350 -0.002 0.000 0.266 12 T C 1.732 176.570 174.700 0.230 0.000 1.076 12 T CA 0.514 62.715 62.100 0.169 0.000 1.135 12 T CB -0.142 68.814 68.868 0.146 0.000 0.890 12 T HN 0.167 nan 8.240 nan 0.000 0.480 13 I N 0.309 121.064 120.570 0.308 0.000 2.202 13 I HA -0.013 4.156 4.170 -0.002 0.000 0.242 13 I C 2.420 178.812 176.117 0.460 0.000 1.091 13 I CA 0.902 62.460 61.300 0.429 0.000 1.368 13 I CB -0.311 37.944 38.000 0.426 0.000 1.058 13 I HN 0.215 nan 8.210 nan 0.000 0.410 14 L N 0.722 122.216 121.223 0.451 0.000 2.093 14 L HA -0.238 4.101 4.340 -0.002 0.000 0.208 14 L C 2.564 179.488 176.870 0.090 0.000 1.085 14 L CA 1.747 56.714 54.840 0.213 0.000 0.755 14 L CB -0.623 41.363 42.059 -0.121 0.000 0.904 14 L HN 0.268 nan 8.230 nan 0.000 0.435 15 Q N -1.097 118.766 119.800 0.104 0.000 2.224 15 Q HA -0.130 4.209 4.340 -0.002 0.000 0.203 15 Q C 2.015 178.034 176.000 0.032 0.000 0.970 15 Q CA 1.520 57.369 55.803 0.077 0.000 0.865 15 Q CB -0.392 28.402 28.738 0.093 0.000 0.922 15 Q HN 0.547 nan 8.270 nan 0.000 0.445 16 G N 0.313 109.138 108.800 0.041 0.000 2.402 16 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.216 16 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.216 16 G C 1.184 175.782 174.900 -0.504 0.000 1.162 16 G CA 0.600 45.685 45.100 -0.026 0.000 0.777 16 G HN 0.522 nan 8.290 nan 0.000 0.539 17 F N 1.670 121.028 119.950 -0.985 0.000 2.134 17 F HA -0.072 4.454 4.527 -0.001 0.000 0.299 17 F C 2.308 177.902 175.800 -0.343 0.000 1.097 17 F CA 1.632 59.030 58.000 -1.003 0.000 1.264 17 F CB 0.059 38.682 39.000 -0.629 0.000 1.001 17 F HN 0.049 nan 8.300 nan 0.000 0.479 18 D N 0.918 121.066 120.400 -0.421 0.000 2.116 18 D HA -0.227 4.412 4.640 -0.002 0.000 0.193 18 D C 2.348 178.475 176.300 -0.289 0.000 0.998 18 D CA 1.655 55.455 54.000 -0.333 0.000 0.836 18 D CB -0.648 40.138 40.800 -0.024 0.000 0.951 18 D HN 0.435 nan 8.370 nan 0.000 0.449 19 A N 0.886 123.586 122.820 -0.199 0.000 1.898 19 A HA -0.218 4.100 4.320 -0.002 0.000 0.216 19 A C 2.159 179.564 177.584 -0.299 0.000 1.181 19 A CA 2.168 54.134 52.037 -0.119 0.000 0.620 19 A CB -0.657 18.378 19.000 0.059 0.000 0.819 19 A HN 0.293 nan 8.150 nan 0.000 0.442 20 Q N -1.435 118.034 119.800 -0.551 0.000 2.079 20 Q HA -0.200 4.139 4.340 -0.002 0.000 0.200 20 Q C 1.847 177.677 176.000 -0.283 0.000 0.974 20 Q CA 2.281 57.646 55.803 -0.731 0.000 0.840 20 Q CB -0.891 27.537 28.738 -0.517 0.000 0.898 20 Q HN 0.647 nan 8.270 nan 0.000 0.430 21 Y N 0.792 120.833 120.300 -0.433 0.000 2.242 21 Y HA 0.027 4.576 4.550 -0.002 0.000 0.291 21 Y C 2.239 178.073 175.900 -0.110 0.000 1.137 21 Y CA 1.596 59.526 58.100 -0.283 0.000 1.181 21 Y CB -0.509 37.603 38.460 -0.579 0.000 0.989 21 Y HN 0.304 nan 8.280 nan 0.000 0.527 22 G N 0.199 108.936 108.800 -0.105 0.000 2.459 22 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 22 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 22 G C 1.740 176.606 174.900 -0.056 0.000 1.183 22 G CA 0.782 45.847 45.100 -0.059 0.000 0.776 22 G HN 0.175 nan 8.290 nan 0.000 0.552 23 R N -0.186 120.281 120.500 -0.054 0.000 2.081 23 R HA -0.002 4.337 4.340 -0.002 0.000 0.235 23 R C 2.233 178.524 176.300 -0.015 0.000 1.131 23 R CA 0.859 56.957 56.100 -0.004 0.000 0.960 23 R CB -1.431 28.905 30.300 0.061 0.000 0.856 23 R HN 0.475 nan 8.270 nan 0.000 0.436 24 F N 2.201 122.028 119.950 -0.206 0.000 2.091 24 F HA -0.259 4.267 4.527 -0.002 0.000 0.299 24 F C 1.752 177.397 175.800 -0.257 0.000 1.103 24 F CA 1.783 59.640 58.000 -0.238 0.000 1.228 24 F CB -0.203 38.559 39.000 -0.397 0.000 0.984 24 F HN 0.001 nan 8.300 nan 0.000 0.477 25 L N -1.429 119.641 121.223 -0.255 0.000 2.509 25 L HA 0.194 4.533 4.340 -0.002 0.000 0.222 25 L C 1.708 178.566 176.870 -0.021 0.000 1.123 25 L CA 1.013 55.705 54.840 -0.246 0.000 0.856 25 L CB -1.556 40.296 42.059 -0.344 0.000 0.985 25 L HN 0.123 nan 8.230 nan 0.000 0.456 26 E N 0.537 120.717 120.200 -0.034 0.000 2.107 26 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 26 E C 2.168 178.741 176.600 -0.045 0.000 0.982 26 E CA 1.165 57.570 56.400 0.008 0.000 0.809 26 E CB 0.040 29.741 29.700 0.001 0.000 0.756 26 E HN 0.412 nan 8.360 nan 0.000 0.459 27 V N 0.754 120.602 119.914 -0.111 0.000 2.261 27 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 27 V C 2.282 178.280 176.094 -0.161 0.000 1.047 27 V CA 2.194 64.412 62.300 -0.138 0.000 1.015 27 V CB -0.748 30.964 31.823 -0.184 0.000 0.642 27 V HN 0.347 nan 8.190 nan 0.000 0.446 28 T N 0.699 115.111 114.554 -0.235 0.000 2.699 28 T HA -0.225 4.124 4.350 -0.002 0.000 0.268 28 T C 2.020 176.680 174.700 -0.068 0.000 1.036 28 T CA 2.007 64.004 62.100 -0.173 0.000 1.147 28 T CB -0.486 68.264 68.868 -0.197 0.000 0.862 28 T HN 0.726 nan 8.240 nan 0.000 0.446 29 S N 1.157 116.862 115.700 0.010 0.000 2.465 29 S HA -0.003 4.466 4.470 -0.002 0.000 0.241 29 S C 2.189 176.688 174.600 -0.169 0.000 1.000 29 S CA 1.058 59.196 58.200 -0.104 0.000 0.964 29 S CB -0.768 62.346 63.200 -0.143 0.000 0.763 29 S HN 0.557 nan 8.310 nan 0.000 0.512 30 G N 0.543 109.255 108.800 -0.146 0.000 2.712 30 G HA2 0.344 4.303 3.960 -0.002 0.000 0.212 30 G HA3 0.344 4.303 3.960 -0.002 0.000 0.212 30 G C 1.482 176.254 174.900 -0.214 0.000 1.142 30 G CA 0.352 45.361 45.100 -0.152 0.000 0.789 30 G HN 0.696 nan 8.290 nan 0.000 0.535 31 A N 0.843 123.479 122.820 -0.307 0.000 1.917 31 A HA -0.225 4.094 4.320 -0.002 0.000 0.219 31 A C 2.212 179.363 177.584 -0.721 0.000 1.182 31 A CA 2.170 53.914 52.037 -0.489 0.000 0.633 31 A CB -0.549 18.072 19.000 -0.632 0.000 0.819 31 A HN 0.473 nan 8.150 nan 0.000 0.448 32 Q N -0.808 118.512 119.800 -0.801 0.000 2.030 32 Q HA -0.311 4.028 4.340 -0.002 0.000 0.204 32 Q C 2.323 178.280 176.000 -0.072 0.000 0.986 32 Q CA 2.206 57.757 55.803 -0.421 0.000 0.843 32 Q CB -0.252 28.403 28.738 -0.138 0.000 0.904 32 Q HN 0.810 nan 8.270 nan 0.000 0.420 33 Q N -0.151 119.584 119.800 -0.108 0.000 2.084 33 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 33 Q C 2.136 178.087 176.000 -0.081 0.000 0.978 33 Q CA 1.510 57.270 55.803 -0.071 0.000 0.844 33 Q CB 0.028 28.715 28.738 -0.085 0.000 0.898 33 Q HN 0.347 nan 8.270 nan 0.000 0.426 34 R N -0.555 119.892 120.500 -0.088 0.000 2.083 34 R HA -0.174 4.165 4.340 -0.002 0.000 0.237 34 R C 2.222 178.459 176.300 -0.105 0.000 1.137 34 R CA 1.658 57.705 56.100 -0.088 0.000 0.951 34 R CB -0.505 29.772 30.300 -0.038 0.000 0.851 34 R HN 0.344 nan 8.270 nan 0.000 0.434 35 F N 2.130 122.014 119.950 -0.109 0.000 2.163 35 F HA -0.103 4.423 4.527 -0.002 0.000 0.297 35 F C 1.943 177.679 175.800 -0.106 0.000 1.094 35 F CA 1.375 59.372 58.000 -0.006 0.000 1.290 35 F CB -0.036 39.122 39.000 0.263 0.000 1.017 35 F HN -0.049 nan 8.300 nan 0.000 0.483 36 E N -0.017 120.169 120.200 -0.024 0.000 2.118 36 E HA -0.272 4.077 4.350 -0.002 0.000 0.195 36 E C 1.528 177.955 176.600 -0.289 0.000 0.992 36 E CA 1.493 57.808 56.400 -0.142 0.000 0.804 36 E CB -0.366 29.337 29.700 0.005 0.000 0.741 36 E HN 0.674 nan 8.360 nan 0.000 0.458 37 Q N -0.410 119.213 119.800 -0.294 0.000 2.201 37 Q HA 0.440 4.779 4.340 -0.002 0.000 0.217 37 Q C 0.535 176.234 176.000 -0.501 0.000 0.860 37 Q CA 0.312 55.925 55.803 -0.315 0.000 0.984 37 Q CB 0.689 29.294 28.738 -0.220 0.000 1.095 37 Q HN 0.138 nan 8.270 nan 0.000 0.477 38 A N 1.562 123.911 122.820 -0.785 0.000 2.750 38 A HA -0.236 4.083 4.320 -0.002 0.000 0.298 38 A C 0.298 176.983 177.584 -1.498 0.000 1.500 38 A CA 1.306 52.452 52.037 -1.486 0.000 0.891 38 A CB -1.774 16.654 19.000 -0.952 0.000 0.972 38 A HN 0.641 nan 8.150 nan 0.000 0.531 39 D N -0.754 119.147 120.400 -0.832 0.000 2.541 39 D HA 0.224 4.863 4.640 -0.002 0.000 0.231 39 D C 1.047 177.189 176.300 -0.264 0.000 1.163 39 D CA -0.312 53.416 54.000 -0.454 0.000 1.077 39 D CB -0.680 39.971 40.800 -0.248 0.000 1.110 39 D HN 0.631 nan 8.370 nan 0.000 0.499 40 W N 0.612 121.942 121.300 0.051 0.000 2.350 40 W HA -0.187 4.471 4.660 -0.002 0.000 0.289 40 W C 1.867 178.443 176.519 0.096 0.000 1.215 40 W CA 0.043 57.432 57.345 0.073 0.000 1.236 40 W CB -0.162 29.339 29.460 0.068 0.000 1.130 40 W HN 0.460 nan 8.180 nan 0.000 0.541 41 H N -0.320 118.827 119.070 0.128 0.000 2.423 41 H HA -0.017 4.538 4.556 -0.002 0.000 0.297 41 H C 2.215 177.558 175.328 0.025 0.000 1.075 41 H CA 1.633 57.713 56.048 0.054 0.000 1.342 41 H CB -0.889 28.883 29.762 0.016 0.000 1.395 41 H HN 0.116 nan 8.280 nan 0.000 0.530 42 A N 0.246 123.145 122.820 0.131 0.000 1.873 42 A HA -0.112 4.207 4.320 -0.002 0.000 0.215 42 A C 2.591 180.205 177.584 0.051 0.000 1.186 42 A CA 1.456 53.525 52.037 0.053 0.000 0.616 42 A CB -0.889 18.112 19.000 0.002 0.000 0.823 42 A HN 0.237 nan 8.150 nan 0.000 0.442 43 V N 0.657 120.631 119.914 0.099 0.000 2.370 43 V HA -0.370 3.749 4.120 -0.002 0.000 0.252 43 V C 2.626 178.752 176.094 0.053 0.000 1.068 43 V CA 2.419 64.790 62.300 0.118 0.000 1.061 43 V CB -0.925 31.063 31.823 0.274 0.000 0.656 43 V HN 0.692 nan 8.190 nan 0.000 0.455 44 Q N -1.475 118.339 119.800 0.023 0.000 2.212 44 Q HA -0.116 4.223 4.340 -0.002 0.000 0.199 44 Q C 2.262 178.233 176.000 -0.048 0.000 0.950 44 Q CA 0.675 56.447 55.803 -0.052 0.000 0.863 44 Q CB -0.199 28.468 28.738 -0.120 0.000 0.944 44 Q HN 0.531 nan 8.270 nan 0.000 0.465 45 Q N 0.665 120.455 119.800 -0.018 0.000 2.167 45 Q HA -0.025 4.314 4.340 -0.002 0.000 0.202 45 Q C 2.034 178.027 176.000 -0.011 0.000 0.970 45 Q CA 1.252 57.050 55.803 -0.007 0.000 0.855 45 Q CB -0.143 28.602 28.738 0.012 0.000 0.911 45 Q HN 0.377 nan 8.270 nan 0.000 0.438 46 A N 0.559 123.371 122.820 -0.014 0.000 1.902 46 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 46 A C 2.071 179.633 177.584 -0.037 0.000 1.181 46 A CA 1.732 53.752 52.037 -0.027 0.000 0.623 46 A CB -0.443 18.539 19.000 -0.030 0.000 0.818 46 A HN 0.337 nan 8.150 nan 0.000 0.443 47 M N 0.153 119.731 119.600 -0.037 0.000 2.202 47 M HA -0.123 4.356 4.480 -0.002 0.000 0.262 47 M C 1.679 177.934 176.300 -0.076 0.000 1.063 47 M CA 1.737 57.010 55.300 -0.045 0.000 1.097 47 M CB -0.478 32.080 32.600 -0.071 0.000 1.382 47 M HN 0.396 nan 8.290 nan 0.000 0.413 48 K N -0.821 119.527 120.400 -0.087 0.000 2.098 48 K HA 0.006 4.325 4.320 -0.002 0.000 0.203 48 K C 1.625 178.086 176.600 -0.232 0.000 1.051 48 K CA 1.142 57.332 56.287 -0.161 0.000 0.957 48 K CB -0.249 32.236 32.500 -0.024 0.000 0.738 48 K HN 0.376 nan 8.250 nan 0.000 0.447 49 N N 1.233 119.904 118.700 -0.048 0.000 2.188 49 N HA -0.138 4.601 4.740 -0.002 0.000 0.184 49 N C 1.712 177.239 175.510 0.027 0.000 1.018 49 N CA 0.836 53.906 53.050 0.033 0.000 0.858 49 N CB -0.170 38.342 38.487 0.041 0.000 0.989 49 N HN 0.172 nan 8.380 nan 0.000 0.426 50 R N 1.045 121.539 120.500 -0.011 0.000 2.092 50 R HA 0.071 4.410 4.340 -0.002 0.000 0.231 50 R C 2.009 178.399 176.300 0.149 0.000 1.119 50 R CA 0.731 56.852 56.100 0.034 0.000 0.970 50 R CB -0.175 30.092 30.300 -0.055 0.000 0.864 50 R HN 0.185 nan 8.270 nan 0.000 0.440 51 I N -0.473 120.117 120.570 0.033 0.000 2.614 51 I HA -0.233 3.936 4.170 -0.002 0.000 0.258 51 I C 1.373 177.561 176.117 0.118 0.000 1.189 51 I CA 1.324 62.659 61.300 0.059 0.000 1.462 51 I CB -0.217 37.736 38.000 -0.079 0.000 1.092 51 I HN 0.339 nan 8.210 nan 0.000 0.442 52 H N -0.896 118.311 119.070 0.228 0.000 2.520 52 H HA 0.015 4.569 4.556 -0.002 0.000 0.279 52 H C 1.940 177.461 175.328 0.322 0.000 0.990 52 H CA -0.156 56.036 56.048 0.241 0.000 1.288 52 H CB 0.399 30.269 29.762 0.180 0.000 1.446 52 H HN 0.052 nan 8.280 nan 0.000 0.538 53 L N 0.603 122.084 121.223 0.430 0.000 2.011 53 L HA -0.310 4.029 4.340 -0.002 0.000 0.225 53 L C 2.197 179.441 176.870 0.624 0.000 1.084 53 L CA 1.903 57.032 54.840 0.482 0.000 0.791 53 L CB -1.196 41.102 42.059 0.399 0.000 0.898 53 L HN 0.331 nan 8.230 nan 0.000 0.440 54 Y N 0.499 121.043 120.300 0.407 0.000 2.081 54 Y HA -0.310 4.238 4.550 -0.002 0.000 0.280 54 Y C 2.493 178.617 175.900 0.374 0.000 1.163 54 Y CA 2.206 60.546 58.100 0.399 0.000 1.135 54 Y CB -0.333 38.309 38.460 0.304 0.000 0.970 54 Y HN 0.311 nan 8.280 nan 0.000 0.498 55 D N -1.399 119.352 120.400 0.585 0.000 2.178 55 D HA -0.198 4.441 4.640 -0.002 0.000 0.202 55 D C 2.196 178.648 176.300 0.252 0.000 0.974 55 D CA 1.386 55.609 54.000 0.372 0.000 0.841 55 D CB -0.523 40.471 40.800 0.323 0.000 0.953 55 D HN 0.580 nan 8.370 nan 0.000 0.478 56 H N 0.745 119.963 119.070 0.247 0.000 2.319 56 H HA -0.135 4.420 4.556 -0.002 0.000 0.299 56 H C 1.815 177.179 175.328 0.060 0.000 1.092 56 H CA 1.489 57.616 56.048 0.133 0.000 1.302 56 H CB 0.026 29.865 29.762 0.129 0.000 1.373 56 H HN 0.347 nan 8.280 nan 0.000 0.497 57 H N -0.308 118.864 119.070 0.171 0.000 2.357 57 H HA -0.065 4.489 4.556 -0.002 0.000 0.301 57 H C 2.646 178.028 175.328 0.091 0.000 1.082 57 H CA 1.246 57.395 56.048 0.168 0.000 1.342 57 H CB 0.151 30.116 29.762 0.339 0.000 1.389 57 H HN 0.208 nan 8.280 nan 0.000 0.511 58 V N 0.704 120.642 119.914 0.040 0.000 2.568 58 V HA -0.202 3.917 4.120 -0.002 0.000 0.253 58 V C 2.646 178.656 176.094 -0.140 0.000 1.072 58 V CA 1.677 63.813 62.300 -0.273 0.000 1.084 58 V CB -0.951 30.650 31.823 -0.370 0.000 0.676 58 V HN 0.522 nan 8.190 nan 0.000 0.469 59 G N -0.697 108.038 108.800 -0.110 0.000 2.434 59 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.214 59 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.214 59 G C 1.593 176.408 174.900 -0.142 0.000 1.202 59 G CA 0.809 45.830 45.100 -0.132 0.000 0.788 59 G HN 0.405 nan 8.290 nan 0.000 0.539 60 L N 0.534 121.630 121.223 -0.211 0.000 1.990 60 L HA -0.146 4.193 4.340 -0.002 0.000 0.213 60 L C 3.032 179.885 176.870 -0.028 0.000 1.072 60 L CA 1.477 56.230 54.840 -0.145 0.000 0.755 60 L CB -0.394 41.557 42.059 -0.181 0.000 0.889 60 L HN 0.142 nan 8.230 nan 0.000 0.432 61 V N -0.580 119.359 119.914 0.042 0.000 2.324 61 V HA -0.306 3.812 4.120 -0.002 0.000 0.250 61 V C 2.460 178.573 176.094 0.032 0.000 1.060 61 V CA 1.759 64.118 62.300 0.097 0.000 1.042 61 V CB -0.362 31.594 31.823 0.221 0.000 0.650 61 V HN 0.314 nan 8.190 nan 0.000 0.450 62 V N -0.237 119.661 119.914 -0.027 0.000 2.427 62 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 62 V C 2.489 178.567 176.094 -0.026 0.000 1.051 62 V CA 2.070 64.345 62.300 -0.043 0.000 1.048 62 V CB -0.452 31.322 31.823 -0.082 0.000 0.666 62 V HN 0.636 nan 8.190 nan 0.000 0.456 63 E N 0.422 120.604 120.200 -0.030 0.000 2.051 63 E HA -0.250 4.099 4.350 -0.002 0.000 0.192 63 E C 2.204 178.802 176.600 -0.004 0.000 0.991 63 E CA 1.762 58.148 56.400 -0.024 0.000 0.799 63 E CB -0.271 29.408 29.700 -0.034 0.000 0.748 63 E HN 0.653 nan 8.360 nan 0.000 0.449 64 Q N -0.227 119.579 119.800 0.011 0.000 2.030 64 Q HA -0.165 4.174 4.340 -0.002 0.000 0.204 64 Q C 2.141 178.165 176.000 0.039 0.000 0.986 64 Q CA 1.435 57.257 55.803 0.031 0.000 0.843 64 Q CB -0.353 28.416 28.738 0.052 0.000 0.904 64 Q HN 0.291 nan 8.270 nan 0.000 0.420 65 L N 1.092 122.343 121.223 0.048 0.000 2.051 65 L HA -0.272 4.067 4.340 -0.002 0.000 0.214 65 L C 2.374 179.266 176.870 0.037 0.000 1.076 65 L CA 1.928 56.805 54.840 0.063 0.000 0.758 65 L CB -0.764 41.328 42.059 0.056 0.000 0.890 65 L HN 0.283 nan 8.230 nan 0.000 0.433 66 R N -1.299 119.208 120.500 0.011 0.000 2.061 66 R HA -0.165 4.174 4.340 -0.002 0.000 0.230 66 R C 2.540 178.834 176.300 -0.010 0.000 1.140 66 R CA 2.090 58.184 56.100 -0.009 0.000 0.940 66 R CB -0.367 29.920 30.300 -0.021 0.000 0.839 66 R HN 0.416 nan 8.270 nan 0.000 0.429 67 C N 0.905 120.203 119.300 -0.003 0.000 2.413 67 C HA -0.091 4.368 4.460 -0.002 0.000 0.277 67 C C 2.550 177.540 174.990 0.001 0.000 1.228 67 C CA 0.255 59.271 59.018 -0.003 0.000 1.731 67 C CB -0.898 26.843 27.740 0.003 0.000 2.042 67 C HN 0.544 nan 8.230 nan 0.000 0.468 68 I N 0.722 121.302 120.570 0.016 0.000 2.479 68 I HA -0.191 3.978 4.170 -0.002 0.000 0.258 68 I C 2.189 178.309 176.117 0.004 0.000 1.165 68 I CA 2.438 63.753 61.300 0.025 0.000 1.422 68 I CB -1.482 36.552 38.000 0.057 0.000 1.087 68 I HN 0.657 nan 8.210 nan 0.000 0.441 69 T N -2.616 111.927 114.554 -0.019 0.000 3.792 69 T HA -0.027 4.322 4.350 -0.002 0.000 0.290 69 T C 1.250 175.903 174.700 -0.077 0.000 0.946 69 T CA 0.721 62.781 62.100 -0.067 0.000 1.172 69 T CB -0.390 68.401 68.868 -0.128 0.000 1.095 69 T HN 0.161 nan 8.240 nan 0.000 0.453 70 N N 0.361 119.021 118.700 -0.067 0.000 1.922 70 N HA -0.233 4.506 4.740 -0.002 0.000 0.219 70 N C 1.489 176.943 175.510 -0.093 0.000 0.931 70 N CA 3.072 56.082 53.050 -0.068 0.000 3.603 70 N CB -1.875 36.579 38.487 -0.055 0.000 0.737 70 N HN 0.650 nan 8.380 nan 0.000 0.353 71 G N -0.018 108.717 108.800 -0.109 0.000 2.421 71 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 71 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 71 G C 1.479 176.284 174.900 -0.157 0.000 1.171 71 G CA 1.626 46.654 45.100 -0.119 0.000 0.775 71 G HN 0.588 nan 8.290 nan 0.000 0.543 72 Q N 0.603 120.249 119.800 -0.257 0.000 2.212 72 Q HA 0.154 4.493 4.340 -0.002 0.000 0.199 72 Q C 2.847 178.737 176.000 -0.183 0.000 0.950 72 Q CA 0.901 56.468 55.803 -0.393 0.000 0.863 72 Q CB -0.091 28.013 28.738 -1.057 0.000 0.944 72 Q HN 0.374 nan 8.270 nan 0.000 0.465 73 S N 0.307 115.951 115.700 -0.093 0.000 2.380 73 S HA -0.174 4.295 4.470 -0.002 0.000 0.229 73 S C 1.509 176.161 174.600 0.087 0.000 1.043 73 S CA 1.770 60.016 58.200 0.076 0.000 1.038 73 S CB -0.550 62.664 63.200 0.023 0.000 0.872 73 S HN 0.442 nan 8.310 nan 0.000 0.456 74 T N 1.249 115.767 114.554 -0.060 0.000 3.317 74 T HA 0.094 4.443 4.350 -0.002 0.000 0.250 74 T C -0.053 174.559 174.700 -0.145 0.000 1.106 74 T CA 0.198 62.170 62.100 -0.213 0.000 0.986 74 T CB -0.335 68.405 68.868 -0.213 0.000 1.010 74 T HN 0.258 nan 8.240 nan 0.000 0.560 75 D N 0.560 121.007 120.400 0.079 0.000 2.453 75 D HA 0.549 5.188 4.640 -0.002 0.000 0.238 75 D C 0.953 177.491 176.300 0.396 0.000 1.088 75 D CA -0.665 53.438 54.000 0.173 0.000 0.854 75 D CB 1.041 41.906 40.800 0.108 0.000 1.076 75 D HN -0.001 nan 8.370 nan 0.000 0.533 76 A N 3.680 126.752 122.820 0.420 0.000 2.024 76 A HA -0.174 4.145 4.320 -0.002 0.000 0.220 76 A C 1.838 179.578 177.584 0.260 0.000 1.164 76 A CA 1.458 53.759 52.037 0.440 0.000 0.643 76 A CB -0.330 18.916 19.000 0.410 0.000 0.806 76 A HN 0.569 nan 8.150 nan 0.000 0.451 77 E N -0.717 119.618 120.200 0.226 0.000 2.072 77 E HA -0.119 4.230 4.350 -0.002 0.000 0.190 77 E C 1.573 178.294 176.600 0.202 0.000 0.982 77 E CA 1.240 57.743 56.400 0.171 0.000 0.803 77 E CB -0.494 29.293 29.700 0.145 0.000 0.755 77 E HN 0.572 nan 8.360 nan 0.000 0.453 78 F N 0.008 120.024 119.950 0.109 0.000 2.146 78 F HA -0.041 4.484 4.527 -0.003 0.000 0.298 78 F C 1.736 177.617 175.800 0.136 0.000 1.096 78 F CA 0.900 58.967 58.000 0.112 0.000 1.275 78 F CB -0.201 38.862 39.000 0.106 0.000 1.008 78 F HN 0.101 nan 8.300 nan 0.000 0.480 79 L N 0.026 121.341 121.223 0.154 0.000 2.376 79 L HA -0.106 4.233 4.340 -0.002 0.000 0.219 79 L C 2.057 178.933 176.870 0.009 0.000 1.133 79 L CA 0.678 55.554 54.840 0.061 0.000 0.816 79 L CB -0.740 41.456 42.059 0.229 0.000 0.933 79 L HN 0.225 nan 8.230 nan 0.000 0.449 80 L N -0.603 120.620 121.223 0.001 0.000 2.141 80 L HA -0.115 4.224 4.340 -0.002 0.000 0.209 80 L C 2.518 179.336 176.870 -0.087 0.000 1.094 80 L CA 1.449 56.261 54.840 -0.047 0.000 0.763 80 L CB -0.812 41.235 42.059 -0.019 0.000 0.908 80 L HN 0.342 nan 8.230 nan 0.000 0.437 81 R N -0.976 119.466 120.500 -0.096 0.000 2.075 81 R HA -0.017 4.322 4.340 -0.002 0.000 0.226 81 R C 2.161 178.440 176.300 -0.035 0.000 1.114 81 R CA 1.019 57.062 56.100 -0.095 0.000 0.972 81 R CB -1.005 29.260 30.300 -0.058 0.000 0.869 81 R HN 0.227 nan 8.270 nan 0.000 0.437 82 V N 2.426 122.280 119.914 -0.100 0.000 2.287 82 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 82 V C 2.656 178.789 176.094 0.066 0.000 1.053 82 V CA 2.094 64.408 62.300 0.023 0.000 1.027 82 V CB -0.641 31.161 31.823 -0.035 0.000 0.646 82 V HN 0.335 nan 8.190 nan 0.000 0.447 83 K N -0.153 120.222 120.400 -0.042 0.000 2.103 83 K HA -0.252 4.067 4.320 -0.002 0.000 0.207 83 K C 2.276 178.758 176.600 -0.196 0.000 1.048 83 K CA 1.698 57.795 56.287 -0.317 0.000 0.930 83 K CB -0.182 32.094 32.500 -0.374 0.000 0.716 83 K HN 0.400 nan 8.250 nan 0.000 0.444 84 E N 0.539 120.640 120.200 -0.165 0.000 2.038 84 E HA -0.213 4.136 4.350 -0.002 0.000 0.195 84 E C 1.974 178.465 176.600 -0.182 0.000 1.000 84 E CA 1.788 58.066 56.400 -0.204 0.000 0.803 84 E CB -0.261 29.266 29.700 -0.289 0.000 0.750 84 E HN 0.539 nan 8.360 nan 0.000 0.448 85 H N -1.458 117.595 119.070 -0.029 0.000 2.357 85 H HA -0.115 4.440 4.556 -0.002 0.000 0.301 85 H C 1.869 177.202 175.328 0.007 0.000 1.082 85 H CA 1.662 57.704 56.048 -0.009 0.000 1.342 85 H CB -0.410 29.353 29.762 0.002 0.000 1.389 85 H HN 0.224 nan 8.280 nan 0.000 0.511 86 Y N 1.468 121.782 120.300 0.023 0.000 2.193 86 Y HA -0.288 4.261 4.550 -0.002 0.000 0.285 86 Y C 2.304 178.163 175.900 -0.067 0.000 1.166 86 Y CA 1.852 59.925 58.100 -0.045 0.000 1.181 86 Y CB -0.382 37.984 38.460 -0.155 0.000 0.976 86 Y HN 0.134 nan 8.280 nan 0.000 0.520 87 T N 0.680 115.306 114.554 0.120 0.000 2.833 87 T HA -0.143 4.206 4.350 -0.002 0.000 0.269 87 T C 1.609 176.275 174.700 -0.056 0.000 1.054 87 T CA 1.407 63.556 62.100 0.081 0.000 1.135 87 T CB -0.174 68.767 68.868 0.122 0.000 0.869 87 T HN 0.359 nan 8.240 nan 0.000 0.466 88 R N 0.646 121.110 120.500 -0.059 0.000 2.313 88 R HA 0.234 4.573 4.340 -0.002 0.000 0.199 88 R C 1.566 177.812 176.300 -0.090 0.000 0.958 88 R CA 0.361 56.422 56.100 -0.066 0.000 1.047 88 R CB -0.204 30.074 30.300 -0.037 0.000 0.955 88 R HN 0.412 nan 8.270 nan 0.000 0.481 89 L N 0.007 121.130 121.223 -0.167 0.000 2.554 89 L HA 0.106 4.445 4.340 -0.002 0.000 0.225 89 L C 1.934 178.662 176.870 -0.236 0.000 1.104 89 L CA 0.153 54.864 54.840 -0.215 0.000 0.866 89 L CB -0.033 41.809 42.059 -0.362 0.000 1.047 89 L HN 0.092 nan 8.230 nan 0.000 0.468 90 L N 0.243 121.318 121.223 -0.247 0.000 2.095 90 L HA -0.049 4.290 4.340 -0.002 0.000 0.204 90 L C -0.212 176.585 176.870 -0.122 0.000 1.080 90 L CA 0.873 55.595 54.840 -0.195 0.000 0.759 90 L CB -1.711 40.202 42.059 -0.243 0.000 0.914 90 L HN 0.153 nan 8.230 nan 0.000 0.439 91 P HA -0.228 nan 4.420 nan 0.000 0.219 91 P C 0.782 178.043 177.300 -0.065 0.000 1.145 91 P CA 1.669 64.677 63.100 -0.153 0.000 0.813 91 P CB 0.058 31.688 31.700 -0.116 0.000 0.771 92 D N -1.814 118.601 120.400 0.025 0.000 2.255 92 D HA -0.095 4.544 4.640 -0.002 0.000 0.224 92 D C 0.231 176.609 176.300 0.129 0.000 0.997 92 D CA 0.227 54.272 54.000 0.075 0.000 0.906 92 D CB -0.964 39.908 40.800 0.120 0.000 1.047 92 D HN 0.044 nan 8.370 nan 0.000 0.458 93 Y N 0.810 121.111 120.300 0.002 0.000 2.981 93 Y HA -0.076 4.473 4.550 -0.001 0.000 0.359 93 Y C -1.377 174.590 175.900 0.112 0.000 1.271 93 Y CA -0.727 57.403 58.100 0.049 0.000 1.617 93 Y CB 0.293 38.782 38.460 0.049 0.000 1.154 93 Y HN 0.264 nan 8.280 nan 0.000 0.570 94 P HA -0.145 nan 4.420 nan 0.000 0.219 94 P C 0.374 177.688 177.300 0.023 0.000 1.146 94 P CA 1.528 64.654 63.100 0.044 0.000 0.808 94 P CB 0.269 31.941 31.700 -0.045 0.000 0.779 95 R N -1.093 119.439 120.500 0.053 0.000 2.791 95 R HA 0.208 4.547 4.340 -0.002 0.000 0.357 95 R C 1.076 177.281 176.300 -0.159 0.000 1.173 95 R CA -0.322 55.730 56.100 -0.079 0.000 1.060 95 R CB -0.867 29.445 30.300 0.020 0.000 1.406 95 R HN 0.193 nan 8.270 nan 0.000 0.580 96 F N 1.013 120.936 119.950 -0.045 0.000 2.154 96 F HA -0.263 4.263 4.527 -0.002 0.000 0.301 96 F C 2.028 177.679 175.800 -0.248 0.000 1.087 96 F CA 1.435 59.349 58.000 -0.145 0.000 1.274 96 F CB -0.266 38.666 39.000 -0.114 0.000 1.009 96 F HN 0.070 nan 8.300 nan 0.000 0.485 97 E N 2.234 121.867 120.200 -0.944 0.000 2.051 97 E HA -0.231 4.118 4.350 -0.002 0.000 0.192 97 E C 2.185 178.524 176.600 -0.435 0.000 0.991 97 E CA 2.074 58.146 56.400 -0.546 0.000 0.799 97 E CB -1.240 28.092 29.700 -0.612 0.000 0.748 97 E HN 0.646 nan 8.360 nan 0.000 0.449 98 I N 1.462 121.630 120.570 -0.670 0.000 2.493 98 I HA -0.127 4.042 4.170 -0.002 0.000 0.254 98 I C 2.652 178.333 176.117 -0.727 0.000 1.160 98 I CA 0.845 61.790 61.300 -0.591 0.000 1.445 98 I CB -0.426 37.296 38.000 -0.463 0.000 1.086 98 I HN 0.115 nan 8.210 nan 0.000 0.433 99 A N 0.884 123.146 122.820 -0.931 0.000 1.969 99 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 99 A C 2.210 179.714 177.584 -0.133 0.000 1.169 99 A CA 1.296 52.859 52.037 -0.791 0.000 0.635 99 A CB -0.364 18.349 19.000 -0.479 0.000 0.810 99 A HN 0.450 nan 8.150 nan 0.000 0.445 100 E N -0.219 119.871 120.200 -0.184 0.000 2.072 100 E HA -0.089 4.260 4.350 -0.002 0.000 0.190 100 E C 2.240 178.940 176.600 0.167 0.000 0.982 100 E CA 1.125 57.410 56.400 -0.192 0.000 0.803 100 E CB -0.231 29.232 29.700 -0.396 0.000 0.755 100 E HN 0.529 nan 8.360 nan 0.000 0.453 101 S N 1.001 116.795 115.700 0.157 0.000 2.359 101 S HA -0.175 4.294 4.470 -0.002 0.000 0.224 101 S C 1.659 176.441 174.600 0.302 0.000 1.035 101 S CA 1.056 59.401 58.200 0.242 0.000 1.018 101 S CB -0.400 62.975 63.200 0.292 0.000 0.876 101 S HN 0.246 nan 8.310 nan 0.000 0.448 102 F N 1.225 121.268 119.950 0.155 0.000 2.120 102 F HA -0.169 4.357 4.527 -0.002 0.000 0.300 102 F C 1.907 177.739 175.800 0.053 0.000 1.095 102 F CA 1.466 59.524 58.000 0.097 0.000 1.249 102 F CB -0.434 38.589 39.000 0.038 0.000 0.995 102 F HN 0.244 nan 8.300 nan 0.000 0.480 103 F N 1.129 121.141 119.950 0.102 0.000 2.134 103 F HA -0.215 4.310 4.527 -0.003 0.000 0.299 103 F C 2.091 177.871 175.800 -0.032 0.000 1.097 103 F CA 2.269 60.212 58.000 -0.096 0.000 1.264 103 F CB -0.901 37.942 39.000 -0.262 0.000 1.001 103 F HN 0.004 nan 8.300 nan 0.000 0.479 104 N N -0.570 118.207 118.700 0.127 0.000 2.084 104 N HA -0.193 4.546 4.740 -0.002 0.000 0.190 104 N C 1.909 177.367 175.510 -0.088 0.000 1.030 104 N CA 1.415 54.492 53.050 0.044 0.000 0.849 104 N CB -0.312 38.254 38.487 0.131 0.000 1.012 104 N HN 0.188 nan 8.380 nan 0.000 0.423 105 S N 0.620 116.271 115.700 -0.082 0.000 2.365 105 S HA -0.114 4.355 4.470 -0.002 0.000 0.225 105 S C 2.227 176.657 174.600 -0.283 0.000 1.039 105 S CA 0.903 59.029 58.200 -0.124 0.000 1.033 105 S CB -0.344 62.833 63.200 -0.039 0.000 0.887 105 S HN 0.120 nan 8.310 nan 0.000 0.447 106 V N 0.501 120.162 119.914 -0.422 0.000 2.358 106 V HA -0.172 3.947 4.120 -0.002 0.000 0.246 106 V C 1.932 177.792 176.094 -0.391 0.000 1.047 106 V CA 1.817 63.864 62.300 -0.421 0.000 1.035 106 V CB -0.740 30.812 31.823 -0.452 0.000 0.658 106 V HN 0.549 nan 8.190 nan 0.000 0.452 107 Y N 0.391 120.335 120.300 -0.593 0.000 2.128 107 Y HA -0.328 4.220 4.550 -0.003 0.000 0.284 107 Y C 2.606 178.277 175.900 -0.381 0.000 1.154 107 Y CA 1.969 59.736 58.100 -0.556 0.000 1.149 107 Y CB -0.775 37.319 38.460 -0.609 0.000 0.976 107 Y HN 0.250 nan 8.280 nan 0.000 0.505 108 C N 0.873 119.943 119.300 -0.384 0.000 2.413 108 C HA -0.187 4.272 4.460 -0.002 0.000 0.276 108 C C 2.742 177.364 174.990 -0.613 0.000 1.236 108 C CA 1.209 59.872 59.018 -0.591 0.000 1.735 108 C CB -1.100 26.187 27.740 -0.756 0.000 2.031 108 C HN 0.525 nan 8.230 nan 0.000 0.474 109 R N 0.686 120.934 120.500 -0.421 0.000 2.091 109 R HA -0.070 4.269 4.340 -0.002 0.000 0.238 109 R C 2.063 178.250 176.300 -0.190 0.000 1.136 109 R CA 1.207 57.160 56.100 -0.245 0.000 0.959 109 R CB -1.025 29.174 30.300 -0.169 0.000 0.856 109 R HN 0.565 nan 8.270 nan 0.000 0.437 110 L N -0.709 120.397 121.223 -0.195 0.000 2.017 110 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 110 L C 1.584 178.454 176.870 0.001 0.000 1.073 110 L CA 1.402 56.203 54.840 -0.065 0.000 0.745 110 L CB -0.276 41.791 42.059 0.014 0.000 0.894 110 L HN 0.083 nan 8.230 nan 0.000 0.432 111 F N -0.671 118.988 119.950 -0.485 0.000 2.730 111 F HA 0.090 4.615 4.527 -0.003 0.000 0.295 111 F C 0.420 176.070 175.800 -0.250 0.000 1.143 111 F CA -0.603 57.170 58.000 -0.377 0.000 1.367 111 F CB -0.062 38.630 39.000 -0.513 0.000 0.970 111 F HN 0.051 nan 8.300 nan 0.000 0.514 112 D N 1.813 122.166 120.400 -0.078 0.000 2.704 112 D HA -0.319 4.320 4.640 -0.002 0.000 0.232 112 D C 0.419 176.771 176.300 0.086 0.000 1.183 112 D CA 0.879 54.877 54.000 -0.003 0.000 0.647 112 D CB -1.362 39.444 40.800 0.009 0.000 1.013 112 D HN 0.604 nan 8.370 nan 0.000 0.415 113 H N -2.902 116.159 119.070 -0.015 0.000 2.884 113 H HA -0.272 4.283 4.556 -0.002 0.000 0.289 113 H C 0.552 175.898 175.328 0.030 0.000 1.142 113 H CA 1.655 57.704 56.048 0.001 0.000 1.158 113 H CB -1.278 28.485 29.762 0.002 0.000 1.325 113 H HN 0.573 nan 8.280 nan 0.000 0.366 114 R N -0.696 119.873 120.500 0.115 0.000 2.902 114 R HA 0.533 4.872 4.340 -0.002 0.000 0.258 114 R C 0.507 176.899 176.300 0.153 0.000 1.071 114 R CA -0.461 55.709 56.100 0.118 0.000 1.024 114 R CB 0.518 30.875 30.300 0.095 0.000 1.184 114 R HN 0.162 nan 8.270 nan 0.000 0.492 115 S N -0.723 115.054 115.700 0.128 0.000 3.524 115 S HA -0.138 4.331 4.470 -0.002 0.000 0.377 115 S C -0.487 174.199 174.600 0.144 0.000 0.949 115 S CA 0.444 58.724 58.200 0.135 0.000 1.264 115 S CB -1.578 61.731 63.200 0.183 0.000 0.918 115 S HN 0.466 nan 8.310 nan 0.000 0.517 116 L N 2.750 124.022 121.223 0.082 0.000 2.449 116 L HA 0.408 4.746 4.340 -0.002 0.000 0.255 116 L C 1.302 178.128 176.870 -0.074 0.000 1.167 116 L CA 0.645 55.492 54.840 0.012 0.000 1.090 116 L CB -0.215 41.833 42.059 -0.019 0.000 1.385 116 L HN 0.742 nan 8.230 nan 0.000 0.411 117 T N -1.705 112.793 114.554 -0.093 0.000 2.882 117 T HA 0.338 4.687 4.350 -0.002 0.000 0.287 117 T C -1.673 172.949 174.700 -0.130 0.000 1.014 117 T CA -1.624 60.428 62.100 -0.080 0.000 1.049 117 T CB 1.249 70.083 68.868 -0.055 0.000 1.001 117 T HN 0.180 nan 8.240 nan 0.000 0.525 118 P HA 0.042 nan 4.420 nan 0.000 0.225 118 P C 0.748 177.991 177.300 -0.095 0.000 1.148 118 P CA 0.667 63.749 63.100 -0.030 0.000 0.779 118 P CB 0.072 31.853 31.700 0.135 0.000 0.780 119 E N -1.275 118.853 120.200 -0.120 0.000 2.447 119 E HA 0.058 4.406 4.350 -0.002 0.000 0.195 119 E C 1.623 178.076 176.600 -0.244 0.000 1.028 119 E CA 0.480 56.790 56.400 -0.151 0.000 0.876 119 E CB -0.199 29.444 29.700 -0.094 0.000 0.885 119 E HN 0.216 nan 8.360 nan 0.000 0.500 120 R N 0.015 120.323 120.500 -0.321 0.000 2.308 120 R HA 0.338 4.676 4.340 -0.002 0.000 0.202 120 R C 0.280 176.151 176.300 -0.716 0.000 0.898 120 R CA 0.175 55.982 56.100 -0.489 0.000 1.046 120 R CB 0.254 30.247 30.300 -0.511 0.000 1.026 120 R HN 0.090 nan 8.270 nan 0.000 0.512 121 L N -4.760 116.100 121.223 -0.605 0.000 2.710 121 L HA 0.481 4.820 4.340 -0.002 0.000 0.260 121 L C -0.957 175.658 176.870 -0.425 0.000 0.993 121 L CA -1.114 53.413 54.840 -0.522 0.000 0.877 121 L CB 0.928 42.690 42.059 -0.496 0.000 1.461 121 L HN -0.224 nan 8.230 nan 0.000 0.413 122 F N 2.435 122.382 119.950 -0.006 0.000 2.575 122 F HA 0.127 4.654 4.527 -0.001 0.000 0.380 122 F C 1.673 177.472 175.800 -0.001 0.000 1.153 122 F CA -0.048 57.966 58.000 0.023 0.000 1.360 122 F CB -0.455 38.589 39.000 0.074 0.000 1.722 122 F HN 0.575 nan 8.300 nan 0.000 0.647 123 I N -2.104 118.456 120.570 -0.017 0.000 2.567 123 I HA -0.181 3.988 4.170 -0.002 0.000 0.257 123 I C 1.237 177.222 176.117 -0.220 0.000 1.184 123 I CA 1.900 63.107 61.300 -0.154 0.000 1.451 123 I CB -0.487 37.323 38.000 -0.317 0.000 1.089 123 I HN 0.132 nan 8.210 nan 0.000 0.441 124 F N -0.659 119.395 119.950 0.173 0.000 2.514 124 F HA 0.320 4.846 4.527 -0.003 0.000 0.281 124 F C 2.221 178.136 175.800 0.191 0.000 1.060 124 F CA 0.590 58.688 58.000 0.163 0.000 1.397 124 F CB 0.031 39.097 39.000 0.110 0.000 1.129 124 F HN 0.255 nan 8.300 nan 0.000 0.620 125 S N -1.509 114.453 115.700 0.437 0.000 2.336 125 S HA -0.180 4.289 4.470 -0.002 0.000 0.237 125 S C 1.187 175.982 174.600 0.325 0.000 0.675 125 S CA 1.628 60.044 58.200 0.361 0.000 0.972 125 S CB -1.463 61.918 63.200 0.301 0.000 0.802 125 S HN 0.797 nan 8.310 nan 0.000 0.481 126 S N 0.053 115.912 115.700 0.265 0.000 2.156 126 S HA -0.315 4.154 4.470 -0.002 0.000 0.234 126 S C -0.138 174.491 174.600 0.047 0.000 1.141 126 S CA 2.356 60.661 58.200 0.176 0.000 1.592 126 S CB -1.610 61.771 63.200 0.302 0.000 2.054 126 S HN 1.304 nan 8.310 nan 0.000 0.586 127 Q N 3.324 123.134 119.800 0.017 0.000 2.214 127 Q HA 0.751 5.090 4.340 -0.002 0.000 0.251 127 Q C -2.695 173.266 176.000 -0.066 0.000 0.936 127 Q CA -1.811 53.896 55.803 -0.160 0.000 0.894 127 Q CB 1.116 29.536 28.738 -0.530 0.000 1.252 127 Q HN 0.447 nan 8.270 nan 0.000 0.448 128 P HA 0.044 nan 4.420 nan 0.000 0.272 128 P C -1.345 175.968 177.300 0.020 0.000 1.223 128 P CA -0.296 62.780 63.100 -0.040 0.000 0.784 128 P CB 0.521 32.180 31.700 -0.069 0.000 0.923 129 E N 2.438 122.674 120.200 0.060 0.000 2.417 129 E HA -0.055 4.294 4.350 -0.002 0.000 0.261 129 E C 0.937 177.577 176.600 0.067 0.000 1.000 129 E CA -0.112 56.351 56.400 0.105 0.000 0.919 129 E CB 0.390 30.152 29.700 0.104 0.000 0.955 129 E HN 0.239 nan 8.360 nan 0.000 0.455 130 R N 2.832 123.374 120.500 0.069 0.000 2.171 130 R HA -0.172 4.167 4.340 -0.002 0.000 0.232 130 R C 0.233 176.467 176.300 -0.110 0.000 1.116 130 R CA 1.532 57.564 56.100 -0.114 0.000 0.901 130 R CB -0.217 29.835 30.300 -0.413 0.000 0.850 130 R HN 0.637 nan 8.270 nan 0.000 0.431 131 R N -0.041 120.484 120.500 0.043 0.000 3.205 131 R HA -0.148 4.191 4.340 -0.002 0.000 0.249 131 R C -0.817 175.582 176.300 0.165 0.000 0.937 131 R CA 0.549 56.761 56.100 0.187 0.000 0.641 131 R CB -2.559 27.811 30.300 0.116 0.000 1.114 131 R HN 0.230 nan 8.270 nan 0.000 0.451 132 F N -0.188 119.811 119.950 0.082 0.000 2.321 132 F HA -0.337 4.189 4.527 -0.002 0.000 0.355 132 F C 1.997 177.834 175.800 0.063 0.000 0.888 132 F CA 1.023 59.069 58.000 0.075 0.000 1.127 132 F CB 0.145 39.193 39.000 0.080 0.000 0.867 132 F HN 0.206 nan 8.300 nan 0.000 0.589 133 R N 0.766 121.363 120.500 0.161 0.000 1.730 133 R HA 0.362 4.701 4.340 -0.002 0.000 0.132 133 R C -0.115 176.270 176.300 0.142 0.000 2.109 133 R CA 0.667 56.835 56.100 0.114 0.000 1.772 133 R CB -0.335 29.998 30.300 0.055 0.000 1.311 133 R HN 0.673 nan 8.270 nan 0.000 0.482 134 T N -0.059 114.563 114.554 0.112 0.000 2.890 134 T HA 0.523 4.872 4.350 -0.002 0.000 0.295 134 T C -0.218 174.545 174.700 0.105 0.000 0.993 134 T CA -0.812 61.352 62.100 0.105 0.000 0.979 134 T CB 0.789 69.699 68.868 0.069 0.000 0.967 134 T HN 0.015 nan 8.240 nan 0.000 0.441 135 I N 4.546 125.193 120.570 0.128 0.000 2.845 135 I HA 0.118 4.286 4.170 -0.002 0.000 0.296 135 I C -1.100 175.057 176.117 0.066 0.000 1.216 135 I CA -1.614 59.754 61.300 0.114 0.000 1.438 135 I CB -0.151 37.906 38.000 0.095 0.000 1.342 135 I HN 0.473 nan 8.210 nan 0.000 0.577 136 P HA -0.130 nan 4.420 nan 0.000 0.220 136 P C -0.586 176.729 177.300 0.026 0.000 1.144 136 P CA 1.256 64.375 63.100 0.032 0.000 0.800 136 P CB 0.097 31.811 31.700 0.022 0.000 0.772 137 R N -3.995 116.521 120.500 0.027 0.000 2.603 137 R HA 0.274 4.612 4.340 -0.002 0.000 0.280 137 R C -2.712 173.593 176.300 0.010 0.000 1.185 137 R CA -1.599 54.512 56.100 0.018 0.000 1.039 137 R CB -0.160 30.151 30.300 0.018 0.000 1.247 137 R HN -0.249 nan 8.270 nan 0.000 0.413 138 P HA -0.371 nan 4.420 nan 0.000 0.225 138 P C 1.116 178.383 177.300 -0.056 0.000 0.859 138 P CA 3.363 66.455 63.100 -0.013 0.000 1.075 138 P CB 0.051 31.744 31.700 -0.012 0.000 0.699 139 L N -6.761 114.420 121.223 -0.070 0.000 4.982 139 L HA -0.259 4.080 4.340 -0.002 0.000 0.402 139 L C -0.258 176.463 176.870 -0.249 0.000 0.863 139 L CA 0.969 55.722 54.840 -0.144 0.000 1.876 139 L CB -1.817 40.136 42.059 -0.177 0.000 1.554 139 L HN 0.325 nan 8.230 nan 0.000 0.603 140 A N -0.071 122.641 122.820 -0.179 0.000 2.577 140 A HA 0.773 5.092 4.320 -0.002 0.000 0.297 140 A C -1.011 176.582 177.584 0.015 0.000 1.060 140 A CA -0.453 51.501 52.037 -0.139 0.000 0.697 140 A CB 1.489 20.316 19.000 -0.288 0.000 1.281 140 A HN 0.163 nan 8.150 nan 0.000 0.402 141 K N 0.690 121.161 120.400 0.118 0.000 2.208 141 K HA 0.651 4.970 4.320 -0.002 0.000 0.247 141 K C -1.303 175.378 176.600 0.134 0.000 0.953 141 K CA -0.347 55.991 56.287 0.084 0.000 0.837 141 K CB 1.387 33.934 32.500 0.078 0.000 1.131 141 K HN 0.695 nan 8.250 nan 0.000 0.431 142 D N 0.752 121.084 120.400 -0.114 0.000 2.175 142 D HA 0.395 5.034 4.640 -0.002 0.000 0.248 142 D C -1.086 174.936 176.300 -0.464 0.000 1.047 142 D CA -0.051 53.864 54.000 -0.142 0.000 0.883 142 D CB 0.563 41.231 40.800 -0.220 0.000 1.180 142 D HN 0.175 nan 8.370 nan 0.000 0.438 143 F N 1.811 121.566 119.950 -0.325 0.000 2.539 143 F HA 0.269 4.794 4.527 -0.002 0.000 0.328 143 F C 0.140 175.681 175.800 -0.430 0.000 1.148 143 F CA -0.784 57.029 58.000 -0.312 0.000 0.940 143 F CB 1.281 40.156 39.000 -0.208 0.000 1.194 143 F HN 0.219 nan 8.300 nan 0.000 0.438 144 H N 3.525 122.554 119.070 -0.068 0.000 2.463 144 H HA 0.337 4.892 4.556 -0.002 0.000 0.332 144 H C -2.384 172.823 175.328 -0.201 0.000 1.127 144 H CA -2.015 53.956 56.048 -0.129 0.000 1.238 144 H CB 2.037 31.706 29.762 -0.154 0.000 1.478 144 H HN 0.268 nan 8.280 nan 0.000 0.499 145 P HA 0.138 nan 4.420 nan 0.000 0.234 145 P C -0.329 176.868 177.300 -0.173 0.000 1.799 145 P CA -0.376 62.492 63.100 -0.387 0.000 1.118 145 P CB 0.377 31.512 31.700 -0.941 0.000 1.827 146 D N 0.884 121.237 120.400 -0.077 0.000 2.340 146 D HA -0.005 4.634 4.640 -0.002 0.000 0.220 146 D C 0.401 176.333 176.300 -0.613 0.000 1.039 146 D CA 0.895 54.749 54.000 -0.244 0.000 0.866 146 D CB 0.194 40.893 40.800 -0.168 0.000 0.913 146 D HN 0.553 nan 8.370 nan 0.000 0.523 147 H N -2.827 116.198 119.070 -0.076 0.000 3.749 147 H HA 0.253 4.808 4.556 -0.002 0.000 0.266 147 H C 1.162 176.448 175.328 -0.071 0.000 1.123 147 H CA -0.206 55.815 56.048 -0.045 0.000 1.189 147 H CB -0.391 29.352 29.762 -0.033 0.000 1.731 147 H HN -0.017 nan 8.280 nan 0.000 0.863 148 G N 0.378 109.156 108.800 -0.036 0.000 3.168 148 G HA2 -0.024 3.935 3.960 -0.002 0.000 0.238 148 G HA3 -0.024 3.935 3.960 -0.002 0.000 0.238 148 G C -0.360 174.447 174.900 -0.154 0.000 1.256 148 G CA 0.495 45.432 45.100 -0.273 0.000 0.872 148 G HN 0.552 nan 8.290 nan 0.000 0.609 149 W N -0.519 120.799 121.300 0.029 0.000 3.228 149 W HA -0.146 4.513 4.660 -0.002 0.000 0.446 149 W C 0.880 177.372 176.519 -0.046 0.000 1.821 149 W CA 0.400 57.739 57.345 -0.010 0.000 0.492 149 W CB -1.221 28.235 29.460 -0.007 0.000 2.865 149 W HN 1.094 nan 8.180 nan 0.000 0.483 150 E N -2.007 118.278 120.200 0.142 0.000 4.082 150 E HA -0.251 4.098 4.350 -0.002 0.000 0.249 150 E C 1.332 177.947 176.600 0.026 0.000 0.641 150 E CA 1.141 57.555 56.400 0.024 0.000 2.398 150 E CB -1.589 28.102 29.700 -0.014 0.000 1.659 150 E HN 0.320 nan 8.360 nan 0.000 0.625 151 S N -0.207 115.510 115.700 0.029 0.000 2.510 151 S HA 0.117 4.586 4.470 -0.002 0.000 0.230 151 S C 1.643 176.235 174.600 -0.013 0.000 1.066 151 S CA 0.695 58.895 58.200 0.000 0.000 0.941 151 S CB 0.195 63.401 63.200 0.010 0.000 0.829 151 S HN 0.202 nan 8.310 nan 0.000 0.530 152 L N 2.168 123.362 121.223 -0.049 0.000 2.046 152 L HA 0.138 4.477 4.340 -0.002 0.000 0.208 152 L C 2.082 178.930 176.870 -0.037 0.000 1.077 152 L CA 1.730 56.519 54.840 -0.085 0.000 0.747 152 L CB -0.575 41.263 42.059 -0.369 0.000 0.896 152 L HN 0.384 nan 8.230 nan 0.000 0.432 153 L N -1.988 119.245 121.223 0.017 0.000 2.072 153 L HA -0.174 4.165 4.340 -0.002 0.000 0.205 153 L C 2.530 179.377 176.870 -0.038 0.000 1.079 153 L CA 0.792 55.646 54.840 0.023 0.000 0.752 153 L CB -0.604 41.521 42.059 0.110 0.000 0.906 153 L HN 0.297 nan 8.230 nan 0.000 0.436 154 M N -0.119 119.461 119.600 -0.032 0.000 2.149 154 M HA -0.220 4.259 4.480 -0.002 0.000 0.261 154 M C 2.373 178.641 176.300 -0.053 0.000 1.064 154 M CA 1.646 56.907 55.300 -0.064 0.000 1.102 154 M CB -0.980 31.597 32.600 -0.039 0.000 1.369 154 M HN 0.206 nan 8.290 nan 0.000 0.408 155 R N -0.097 120.397 120.500 -0.009 0.000 2.075 155 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 155 R C 2.081 178.421 176.300 0.067 0.000 1.126 155 R CA 1.748 57.877 56.100 0.048 0.000 0.963 155 R CB -0.142 30.225 30.300 0.111 0.000 0.858 155 R HN 0.365 nan 8.270 nan 0.000 0.435 156 V N -1.487 118.404 119.914 -0.037 0.000 2.488 156 V HA -0.060 4.059 4.120 -0.002 0.000 0.246 156 V C 2.072 178.119 176.094 -0.078 0.000 1.046 156 V CA 1.304 63.508 62.300 -0.159 0.000 1.053 156 V CB -0.456 31.076 31.823 -0.484 0.000 0.679 156 V HN 0.229 nan 8.190 nan 0.000 0.458 157 I N 1.174 121.678 120.570 -0.111 0.000 2.493 157 I HA -0.111 4.058 4.170 -0.002 0.000 0.254 157 I C 1.716 177.765 176.117 -0.114 0.000 1.160 157 I CA 1.526 62.718 61.300 -0.179 0.000 1.445 157 I CB -0.278 37.457 38.000 -0.442 0.000 1.086 157 I HN 0.297 nan 8.210 nan 0.000 0.433 158 S N 0.261 115.919 115.700 -0.071 0.000 2.667 158 S HA 0.060 4.529 4.470 -0.002 0.000 0.251 158 S C 0.287 174.922 174.600 0.059 0.000 1.075 158 S CA 0.069 58.266 58.200 -0.004 0.000 1.130 158 S CB -0.138 63.053 63.200 -0.016 0.000 0.795 158 S HN 0.318 nan 8.310 nan 0.000 0.462 159 D N -0.093 120.357 120.400 0.083 0.000 2.401 159 D HA 0.176 4.814 4.640 -0.002 0.000 0.269 159 D C -0.168 176.204 176.300 0.121 0.000 1.117 159 D CA -0.109 53.955 54.000 0.108 0.000 0.829 159 D CB 0.369 41.249 40.800 0.134 0.000 1.350 159 D HN 0.176 nan 8.370 nan 0.000 0.529 160 L N 3.026 124.338 121.223 0.148 0.000 2.453 160 L HA 0.170 4.509 4.340 -0.002 0.000 0.272 160 L C -1.202 175.767 176.870 0.165 0.000 1.182 160 L CA -0.320 54.621 54.840 0.168 0.000 0.858 160 L CB -0.224 41.982 42.059 0.245 0.000 1.120 160 L HN 0.002 nan 8.230 nan 0.000 0.474 161 P HA 0.042 nan 4.420 nan 0.000 0.255 161 P C 0.272 177.652 177.300 0.133 0.000 1.301 161 P CA -0.005 63.165 63.100 0.116 0.000 0.817 161 P CB 0.370 32.121 31.700 0.084 0.000 1.259 162 L N 0.959 122.283 121.223 0.169 0.000 2.477 162 L HA 0.098 4.437 4.340 -0.002 0.000 0.272 162 L C 1.196 178.150 176.870 0.141 0.000 1.157 162 L CA 0.105 55.052 54.840 0.178 0.000 0.889 162 L CB 0.105 42.279 42.059 0.191 0.000 1.158 162 L HN -0.162 nan 8.230 nan 0.000 0.473 163 R N 5.379 125.943 120.500 0.107 0.000 4.306 163 R HA 0.455 4.793 4.340 -0.002 0.000 0.266 163 R C -0.872 175.458 176.300 0.050 0.000 1.624 163 R CA -0.048 56.099 56.100 0.079 0.000 1.487 163 R CB -0.025 30.308 30.300 0.055 0.000 1.441 163 R HN 0.520 nan 8.270 nan 0.000 0.750 164 L N -1.122 120.124 121.223 0.039 0.000 2.409 164 L HA 0.422 4.761 4.340 -0.002 0.000 0.255 164 L C -0.486 176.407 176.870 0.038 0.000 1.027 164 L CA -1.428 53.416 54.840 0.007 0.000 0.834 164 L CB 1.755 43.767 42.059 -0.078 0.000 1.426 164 L HN 0.212 nan 8.230 nan 0.000 0.411 165 H N -0.463 118.596 119.070 -0.020 0.000 2.582 165 H HA 0.259 4.814 4.556 -0.002 0.000 0.345 165 H C -1.385 173.958 175.328 0.025 0.000 1.104 165 H CA 0.013 56.095 56.048 0.055 0.000 1.390 165 H CB 0.777 30.584 29.762 0.076 0.000 1.461 165 H HN 0.272 nan 8.280 nan 0.000 0.551 166 W N 3.896 124.904 121.300 -0.486 0.000 2.322 166 W HA 0.165 4.824 4.660 -0.002 0.000 0.307 166 W C 0.145 176.532 176.519 -0.220 0.000 1.220 166 W CA -0.421 56.784 57.345 -0.235 0.000 1.210 166 W CB 0.789 30.145 29.460 -0.173 0.000 1.223 166 W HN 0.572 nan 8.180 nan 0.000 0.511 167 Q N 3.690 123.623 119.800 0.222 0.000 3.247 167 Q HA 0.048 4.387 4.340 -0.002 0.000 0.326 167 Q C -0.306 175.822 176.000 0.213 0.000 1.402 167 Q CA 0.348 56.275 55.803 0.207 0.000 0.994 167 Q CB -0.801 28.043 28.738 0.177 0.000 1.647 167 Q HN 0.514 nan 8.270 nan 0.000 0.523 168 N N 0.915 119.727 118.700 0.186 0.000 3.165 168 N HA -0.144 4.595 4.740 -0.002 0.000 0.266 168 N C 0.078 175.674 175.510 0.144 0.000 1.099 168 N CA 0.257 53.386 53.050 0.131 0.000 0.668 168 N CB -0.059 38.484 38.487 0.093 0.000 1.087 168 N HN 0.376 nan 8.380 nan 0.000 0.577 169 K N 0.439 120.889 120.400 0.082 0.000 1.985 169 K HA -0.094 4.224 4.320 -0.002 0.000 0.210 169 K C 1.748 178.336 176.600 -0.021 0.000 1.047 169 K CA 1.735 57.998 56.287 -0.040 0.000 0.932 169 K CB -0.248 32.084 32.500 -0.280 0.000 0.716 169 K HN 0.390 nan 8.250 nan 0.000 0.439 170 S N 1.098 116.785 115.700 -0.022 0.000 2.399 170 S HA -0.252 4.217 4.470 -0.002 0.000 0.235 170 S C 1.876 176.451 174.600 -0.043 0.000 1.063 170 S CA 1.351 59.556 58.200 0.008 0.000 1.070 170 S CB -0.331 62.828 63.200 -0.069 0.000 0.904 170 S HN 0.280 nan 8.310 nan 0.000 0.456 171 R N 1.176 121.604 120.500 -0.120 0.000 2.113 171 R HA -0.153 4.186 4.340 -0.002 0.000 0.231 171 R C 1.742 177.840 176.300 -0.336 0.000 1.129 171 R CA 2.186 58.120 56.100 -0.276 0.000 0.915 171 R CB -0.907 29.314 30.300 -0.132 0.000 0.837 171 R HN 0.424 nan 8.270 nan 0.000 0.430 172 D N 0.514 120.928 120.400 0.023 0.000 2.133 172 D HA -0.184 4.455 4.640 -0.002 0.000 0.195 172 D C 2.036 178.410 176.300 0.123 0.000 0.997 172 D CA 1.430 55.591 54.000 0.269 0.000 0.840 172 D CB -0.348 40.711 40.800 0.431 0.000 0.947 172 D HN 0.370 nan 8.370 nan 0.000 0.452 173 I N 0.494 121.108 120.570 0.073 0.000 2.264 173 I HA -0.279 3.890 4.170 -0.002 0.000 0.248 173 I C 2.138 178.271 176.117 0.027 0.000 1.111 173 I CA 1.243 62.581 61.300 0.064 0.000 1.382 173 I CB -0.329 37.700 38.000 0.049 0.000 1.060 173 I HN 0.031 nan 8.210 nan 0.000 0.418 174 H N -0.833 118.153 119.070 -0.140 0.000 2.436 174 H HA -0.081 4.474 4.556 -0.002 0.000 0.294 174 H C 1.886 177.121 175.328 -0.155 0.000 1.048 174 H CA 1.217 57.170 56.048 -0.159 0.000 1.353 174 H CB -0.209 29.415 29.762 -0.230 0.000 1.414 174 H HN 0.229 nan 8.280 nan 0.000 0.536 175 Y N 0.404 120.608 120.300 -0.159 0.000 2.165 175 Y HA -0.175 4.374 4.550 -0.002 0.000 0.286 175 Y C 2.394 178.099 175.900 -0.324 0.000 1.155 175 Y CA 1.002 58.843 58.100 -0.433 0.000 1.164 175 Y CB -0.733 36.894 38.460 -1.388 0.000 0.978 175 Y HN 0.178 nan 8.280 nan 0.000 0.513 176 I N -0.782 119.763 120.570 -0.040 0.000 2.208 176 I HA -0.310 3.858 4.170 -0.002 0.000 0.245 176 I C 2.030 178.224 176.117 0.129 0.000 1.097 176 I CA 0.993 62.389 61.300 0.159 0.000 1.363 176 I CB -0.440 37.696 38.000 0.226 0.000 1.051 176 I HN 0.165 nan 8.210 nan 0.000 0.413 177 I N 0.637 121.222 120.570 0.025 0.000 2.226 177 I HA -0.271 3.897 4.170 -0.002 0.000 0.245 177 I C 2.670 178.752 176.117 -0.059 0.000 1.100 177 I CA 1.500 62.758 61.300 -0.071 0.000 1.374 177 I CB -1.271 36.647 38.000 -0.136 0.000 1.057 177 I HN 0.318 nan 8.210 nan 0.000 0.413 178 R N -0.087 120.404 120.500 -0.015 0.000 2.073 178 R HA -0.227 4.112 4.340 -0.002 0.000 0.234 178 R C 2.606 178.945 176.300 0.066 0.000 1.134 178 R CA 1.576 57.653 56.100 -0.039 0.000 0.952 178 R CB -0.531 29.652 30.300 -0.195 0.000 0.850 178 R HN 0.428 nan 8.270 nan 0.000 0.433 179 H N 0.921 120.079 119.070 0.146 0.000 2.265 179 H HA -0.178 4.377 4.556 -0.002 0.000 0.295 179 H C 2.128 177.479 175.328 0.038 0.000 1.084 179 H CA 2.335 58.483 56.048 0.168 0.000 1.261 179 H CB -0.306 29.588 29.762 0.220 0.000 1.360 179 H HN 0.218 nan 8.280 nan 0.000 0.487 180 L N 0.187 121.454 121.223 0.073 0.000 2.012 180 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 180 L C 2.896 179.659 176.870 -0.180 0.000 1.073 180 L CA 1.935 56.720 54.840 -0.092 0.000 0.748 180 L CB -0.731 41.176 42.059 -0.253 0.000 0.891 180 L HN 0.309 nan 8.230 nan 0.000 0.431 181 T N -0.780 113.675 114.554 -0.165 0.000 2.708 181 T HA -0.195 4.154 4.350 -0.002 0.000 0.266 181 T C 1.625 176.257 174.700 -0.112 0.000 1.037 181 T CA 1.500 63.514 62.100 -0.143 0.000 1.146 181 T CB -0.249 68.547 68.868 -0.120 0.000 0.865 181 T HN 0.440 nan 8.240 nan 0.000 0.435 182 E N 0.290 120.426 120.200 -0.106 0.000 2.418 182 E HA -0.013 4.336 4.350 -0.002 0.000 0.197 182 E C 1.895 178.420 176.600 -0.124 0.000 1.026 182 E CA 0.764 57.109 56.400 -0.090 0.000 0.862 182 E CB -0.029 29.641 29.700 -0.051 0.000 0.799 182 E HN 0.376 nan 8.360 nan 0.000 0.518 183 T N 0.291 114.735 114.554 -0.184 0.000 3.042 183 T HA 0.143 4.492 4.350 -0.002 0.000 0.245 183 T C 1.695 176.328 174.700 -0.112 0.000 1.029 183 T CA 0.307 62.294 62.100 -0.187 0.000 1.120 183 T CB 0.300 68.973 68.868 -0.326 0.000 0.917 183 T HN 0.036 nan 8.240 nan 0.000 0.467 184 L N 0.043 121.201 121.223 -0.108 0.000 2.575 184 L HA 0.427 4.766 4.340 -0.002 0.000 0.228 184 L C 1.003 177.839 176.870 -0.058 0.000 1.075 184 L CA -0.070 54.726 54.840 -0.073 0.000 0.867 184 L CB 0.133 42.144 42.059 -0.080 0.000 1.097 184 L HN 0.392 nan 8.230 nan 0.000 0.485 185 G N 0.692 109.451 108.800 -0.069 0.000 3.172 185 G HA2 -0.135 3.823 3.960 -0.002 0.000 0.686 185 G HA3 -0.135 3.823 3.960 -0.002 0.000 0.686 185 G C -2.051 172.822 174.900 -0.044 0.000 1.009 185 G CA -0.708 44.363 45.100 -0.049 0.000 0.787 185 G HN -0.021 nan 8.290 nan 0.000 0.559 186 P HA -0.246 nan 4.420 nan 0.000 0.222 186 P C 1.668 178.970 177.300 0.004 0.000 1.155 186 P CA 1.962 65.047 63.100 -0.024 0.000 0.890 186 P CB 0.283 31.974 31.700 -0.016 0.000 0.790 187 E N -0.150 120.053 120.200 0.006 0.000 1.997 187 E HA -0.204 4.144 4.350 -0.002 0.000 0.201 187 E C 1.736 178.359 176.600 0.037 0.000 1.011 187 E CA 1.970 58.383 56.400 0.021 0.000 0.847 187 E CB -1.172 28.537 29.700 0.014 0.000 0.787 187 E HN 0.250 nan 8.360 nan 0.000 0.472 188 N N -0.235 118.481 118.700 0.027 0.000 2.272 188 N HA -0.167 4.571 4.740 -0.002 0.000 0.185 188 N C 1.666 177.217 175.510 0.068 0.000 1.014 188 N CA 0.624 53.699 53.050 0.042 0.000 0.870 188 N CB -0.190 38.309 38.487 0.021 0.000 0.975 188 N HN 0.130 nan 8.380 nan 0.000 0.433 189 L N 1.393 122.637 121.223 0.035 0.000 2.187 189 L HA -0.149 4.190 4.340 -0.002 0.000 0.213 189 L C 2.132 179.186 176.870 0.306 0.000 1.100 189 L CA 1.581 56.435 54.840 0.023 0.000 0.765 189 L CB -0.576 41.391 42.059 -0.153 0.000 0.904 189 L HN 0.135 nan 8.230 nan 0.000 0.437 190 S N -2.835 113.020 115.700 0.258 0.000 2.524 190 S HA 0.051 4.520 4.470 -0.002 0.000 0.216 190 S C 1.656 176.386 174.600 0.217 0.000 0.987 190 S CA -0.188 58.191 58.200 0.299 0.000 0.909 190 S CB -0.211 63.098 63.200 0.181 0.000 0.781 190 S HN 0.404 nan 8.310 nan 0.000 0.521 191 K N 2.064 122.571 120.400 0.179 0.000 2.356 191 K HA 0.180 4.499 4.320 -0.002 0.000 0.195 191 K C 0.636 177.346 176.600 0.183 0.000 1.037 191 K CA 0.365 56.738 56.287 0.144 0.000 1.014 191 K CB 0.311 32.867 32.500 0.094 0.000 0.815 191 K HN 0.579 nan 8.250 nan 0.000 0.507 192 S N 1.084 116.917 115.700 0.222 0.000 2.578 192 S HA 0.403 4.871 4.470 -0.002 0.000 0.283 192 S C -0.220 174.588 174.600 0.346 0.000 1.195 192 S CA -0.782 57.535 58.200 0.195 0.000 1.050 192 S CB 1.015 64.303 63.200 0.146 0.000 1.012 192 S HN 0.406 nan 8.310 nan 0.000 0.511 193 H N 0.197 119.405 119.070 0.229 0.000 3.218 193 H HA 0.871 5.426 4.556 -0.002 0.000 0.303 193 H C -1.456 173.922 175.328 0.083 0.000 1.605 193 H CA -1.249 54.877 56.048 0.130 0.000 1.298 193 H CB 0.255 30.071 29.762 0.089 0.000 1.856 193 H HN 0.567 nan 8.280 nan 0.000 0.656 194 L N -0.034 121.301 121.223 0.186 0.000 2.371 194 L HA 0.431 4.769 4.340 -0.002 0.000 0.262 194 L C -1.252 175.730 176.870 0.185 0.000 1.006 194 L CA -0.397 54.477 54.840 0.057 0.000 0.818 194 L CB 2.345 44.314 42.059 -0.150 0.000 1.354 194 L HN 0.882 nan 8.230 nan 0.000 0.415 195 Q N 2.503 122.404 119.800 0.170 0.000 2.786 195 Q HA 0.439 4.778 4.340 -0.002 0.000 0.240 195 Q C -1.940 174.281 176.000 0.369 0.000 0.928 195 Q CA -0.265 55.717 55.803 0.298 0.000 0.721 195 Q CB 1.905 30.833 28.738 0.316 0.000 1.318 195 Q HN 0.552 nan 8.270 nan 0.000 0.474 196 V N 2.522 122.618 119.914 0.303 0.000 2.439 196 V HA 0.812 4.931 4.120 -0.002 0.000 0.282 196 V C 0.023 176.251 176.094 0.224 0.000 1.039 196 V CA -0.054 62.411 62.300 0.275 0.000 0.913 196 V CB 1.142 33.004 31.823 0.066 0.000 0.983 196 V HN 0.815 nan 8.190 nan 0.000 0.460 197 A N 5.394 128.307 122.820 0.155 0.000 2.520 197 A HA 0.190 4.509 4.320 -0.002 0.000 0.235 197 A C 1.146 178.726 177.584 -0.006 0.000 1.065 197 A CA 0.184 52.112 52.037 -0.180 0.000 0.764 197 A CB -0.124 18.748 19.000 -0.212 0.000 1.002 197 A HN 0.987 nan 8.150 nan 0.000 0.502 198 N N 0.523 119.189 118.700 -0.057 0.000 2.166 198 N HA -0.072 4.667 4.740 -0.002 0.000 0.186 198 N C 0.194 175.730 175.510 0.043 0.000 1.019 198 N CA 1.030 54.090 53.050 0.017 0.000 0.856 198 N CB -0.057 38.429 38.487 -0.002 0.000 0.993 198 N HN 0.700 nan 8.380 nan 0.000 0.426 199 E N 0.672 120.889 120.200 0.028 0.000 2.242 199 E HA 0.227 4.576 4.350 -0.002 0.000 0.275 199 E C -0.225 176.422 176.600 0.079 0.000 1.002 199 E CA -0.734 55.688 56.400 0.038 0.000 0.841 199 E CB 1.575 31.268 29.700 -0.011 0.000 1.109 199 E HN -0.053 nan 8.360 nan 0.000 0.394 200 L N 1.644 122.894 121.223 0.045 0.000 2.375 200 L HA 0.303 4.642 4.340 -0.002 0.000 0.271 200 L C -0.190 176.638 176.870 -0.070 0.000 1.107 200 L CA -0.084 54.734 54.840 -0.037 0.000 0.806 200 L CB 0.026 41.853 42.059 -0.387 0.000 1.146 200 L HN 0.417 nan 8.230 nan 0.000 0.447 201 F N 2.945 122.710 119.950 -0.309 0.000 2.334 201 F HA 0.329 4.855 4.527 -0.002 0.000 0.367 201 F C -0.368 175.313 175.800 -0.198 0.000 1.115 201 F CA -0.646 57.153 58.000 -0.335 0.000 1.116 201 F CB 0.347 38.748 39.000 -0.999 0.000 1.230 201 F HN 0.275 nan 8.300 nan 0.000 0.484 202 Y N 2.734 123.149 120.300 0.192 0.000 2.304 202 Y HA 0.578 5.127 4.550 -0.002 0.000 0.328 202 Y C 0.222 176.336 175.900 0.357 0.000 1.123 202 Y CA -0.720 57.499 58.100 0.198 0.000 1.218 202 Y CB 1.207 39.711 38.460 0.073 0.000 1.207 202 Y HN 0.454 nan 8.280 nan 0.000 0.495 203 R N 2.968 123.731 120.500 0.439 0.000 2.522 203 R HA 0.268 4.607 4.340 -0.002 0.000 0.273 203 R C -0.512 175.875 176.300 0.145 0.000 1.133 203 R CA -0.309 55.948 56.100 0.261 0.000 0.969 203 R CB 0.617 30.994 30.300 0.128 0.000 1.235 203 R HN 1.049 nan 8.270 nan 0.000 0.433 204 N N 1.944 120.686 118.700 0.070 0.000 1.170 204 N HA -0.324 4.415 4.740 -0.002 0.000 0.121 204 N C -0.656 174.816 175.510 -0.063 0.000 0.786 204 N CA 1.831 54.857 53.050 -0.041 0.000 0.876 204 N CB -0.429 37.963 38.487 -0.157 0.000 1.094 204 N HN 0.652 nan 8.380 nan 0.000 0.586 205 K N 1.192 121.337 120.400 -0.424 0.000 2.596 205 K HA 0.535 4.854 4.320 -0.002 0.000 0.211 205 K C -0.717 175.781 176.600 -0.171 0.000 1.046 205 K CA 0.125 55.919 56.287 -0.823 0.000 1.202 205 K CB 0.563 32.261 32.500 -1.336 0.000 0.925 205 K HN 0.404 nan 8.250 nan 0.000 0.486 206 A N 0.634 123.411 122.820 -0.071 0.000 2.469 206 A HA 0.819 5.138 4.320 -0.002 0.000 0.299 206 A C -1.364 176.008 177.584 -0.354 0.000 1.098 206 A CA -0.824 50.999 52.037 -0.357 0.000 0.737 206 A CB 1.628 20.284 19.000 -0.573 0.000 1.312 206 A HN 0.152 nan 8.150 nan 0.000 0.414 207 A N 0.543 122.917 122.820 -0.743 0.000 2.363 207 A HA 0.601 4.920 4.320 -0.002 0.000 0.296 207 A C -1.441 175.787 177.584 -0.594 0.000 1.237 207 A CA -0.252 51.225 52.037 -0.934 0.000 0.773 207 A CB 0.092 18.232 19.000 -1.433 0.000 1.153 207 A HN 0.723 nan 8.150 nan 0.000 0.473 208 W N 2.084 123.117 121.300 -0.446 0.000 2.365 208 W HA 0.552 5.211 4.660 -0.002 0.000 0.316 208 W C 0.089 176.474 176.519 -0.224 0.000 1.164 208 W CA -0.126 57.040 57.345 -0.299 0.000 1.204 208 W CB 1.385 30.646 29.460 -0.332 0.000 1.213 208 W HN 0.621 nan 8.180 nan 0.000 0.539 209 L N 4.484 125.768 121.223 0.101 0.000 2.282 209 L HA 0.666 5.005 4.340 -0.002 0.000 0.288 209 L C -1.046 175.926 176.870 0.170 0.000 1.033 209 L CA -0.729 54.185 54.840 0.122 0.000 0.807 209 L CB 0.768 42.889 42.059 0.103 0.000 1.209 209 L HN 0.133 nan 8.230 nan 0.000 0.423 210 V N 5.317 125.331 119.914 0.167 0.000 2.409 210 V HA 0.742 4.860 4.120 -0.002 0.000 0.290 210 V C 0.386 176.726 176.094 0.411 0.000 1.017 210 V CA -0.249 62.142 62.300 0.153 0.000 0.841 210 V CB 0.999 32.690 31.823 -0.220 0.000 1.003 210 V HN 0.932 nan 8.190 nan 0.000 0.426 211 G N 3.880 112.931 108.800 0.418 0.000 2.949 211 G HA2 0.722 4.681 3.960 -0.002 0.000 0.285 211 G HA3 0.722 4.681 3.960 -0.002 0.000 0.285 211 G C -1.370 173.664 174.900 0.223 0.000 1.395 211 G CA -0.862 44.505 45.100 0.444 0.000 0.901 211 G HN 0.494 nan 8.290 nan 0.000 0.519 212 K N -0.193 120.281 120.400 0.124 0.000 2.345 212 K HA 0.445 4.764 4.320 -0.002 0.000 0.255 212 K C -1.437 175.170 176.600 0.012 0.000 0.934 212 K CA -0.757 55.525 56.287 -0.008 0.000 0.801 212 K CB 2.677 35.088 32.500 -0.147 0.000 1.137 212 K HN 0.245 nan 8.250 nan 0.000 0.424 213 L N 5.004 126.253 121.223 0.044 0.000 2.270 213 L HA 0.273 4.612 4.340 -0.002 0.000 0.286 213 L C -0.781 176.060 176.870 -0.049 0.000 1.059 213 L CA -0.361 54.498 54.840 0.031 0.000 0.839 213 L CB 0.284 42.438 42.059 0.158 0.000 1.221 213 L HN 0.499 nan 8.230 nan 0.000 0.431 214 I N 4.609 125.076 120.570 -0.172 0.000 2.293 214 I HA 0.155 4.324 4.170 -0.002 0.000 0.299 214 I C 0.593 176.595 176.117 -0.191 0.000 1.153 214 I CA 0.193 61.329 61.300 -0.274 0.000 1.302 214 I CB -0.565 37.042 38.000 -0.655 0.000 1.460 214 I HN 0.512 nan 8.210 nan 0.000 0.552 215 T N 8.688 123.197 114.554 -0.075 0.000 2.922 215 T HA 0.256 4.605 4.350 -0.002 0.000 0.285 215 T C -1.087 173.606 174.700 -0.012 0.000 1.005 215 T CA -1.020 61.067 62.100 -0.022 0.000 1.061 215 T CB 1.569 70.433 68.868 -0.006 0.000 1.007 215 T HN 0.412 nan 8.240 nan 0.000 0.502 216 P HA -0.042 nan 4.420 nan 0.000 0.225 216 P C 1.167 178.475 177.300 0.012 0.000 1.148 216 P CA 0.739 63.852 63.100 0.021 0.000 0.779 216 P CB 0.150 31.869 31.700 0.032 0.000 0.780 217 S N -0.779 114.925 115.700 0.006 0.000 2.387 217 S HA 0.242 4.711 4.470 -0.002 0.000 0.226 217 S C 1.360 175.960 174.600 -0.001 0.000 1.026 217 S CA 1.072 59.273 58.200 0.003 0.000 0.972 217 S CB -0.454 62.747 63.200 0.000 0.000 0.814 217 S HN 0.497 nan 8.310 nan 0.000 0.477 218 G N -0.028 108.767 108.800 -0.008 0.000 2.336 218 G HA2 0.311 4.270 3.960 -0.002 0.000 0.300 218 G HA3 0.311 4.270 3.960 -0.002 0.000 0.300 218 G C -0.782 174.100 174.900 -0.030 0.000 1.375 218 G CA -0.477 44.614 45.100 -0.015 0.000 0.885 218 G HN 0.070 nan 8.290 nan 0.000 0.599 219 T N -0.781 113.747 114.554 -0.043 0.000 2.918 219 T HA 0.592 4.941 4.350 -0.002 0.000 0.302 219 T C -0.350 174.317 174.700 -0.055 0.000 1.045 219 T CA 0.253 62.315 62.100 -0.064 0.000 1.114 219 T CB 0.652 69.467 68.868 -0.087 0.000 0.965 219 T HN 1.002 nan 8.240 nan 0.000 0.540 220 L N 5.177 126.375 121.223 -0.043 0.000 2.376 220 L HA 0.658 4.997 4.340 -0.002 0.000 0.258 220 L C -2.503 174.365 176.870 -0.003 0.000 1.013 220 L CA -2.357 52.473 54.840 -0.017 0.000 0.822 220 L CB 2.481 44.552 42.059 0.021 0.000 1.388 220 L HN 0.487 nan 8.230 nan 0.000 0.413 221 P HA 0.224 nan 4.420 nan 0.000 0.271 221 P C -1.700 175.673 177.300 0.123 0.000 1.218 221 P CA 0.284 63.386 63.100 0.003 0.000 0.780 221 P CB 0.276 31.957 31.700 -0.032 0.000 0.901 222 F N 4.241 124.181 119.950 -0.015 0.000 2.828 222 F HA 0.456 4.982 4.527 -0.002 0.000 0.355 222 F C -1.745 174.088 175.800 0.055 0.000 1.200 222 F CA -0.546 57.471 58.000 0.029 0.000 1.062 222 F CB 0.626 39.657 39.000 0.052 0.000 1.351 222 F HN 0.023 nan 8.300 nan 0.000 0.504 223 L N 6.851 127.900 121.223 -0.289 0.000 2.385 223 L HA 0.633 4.971 4.340 -0.002 0.000 0.273 223 L C -1.211 175.515 176.870 -0.241 0.000 0.990 223 L CA -0.963 53.842 54.840 -0.058 0.000 0.821 223 L CB 2.285 44.483 42.059 0.231 0.000 1.279 223 L HN 0.482 nan 8.230 nan 0.000 0.412 224 L N 4.015 125.136 121.223 -0.170 0.000 2.372 224 L HA 0.481 4.820 4.340 -0.002 0.000 0.273 224 L C -2.563 173.997 176.870 -0.516 0.000 0.989 224 L CA -1.699 52.943 54.840 -0.330 0.000 0.841 224 L CB 2.178 44.131 42.059 -0.176 0.000 1.225 224 L HN 0.272 nan 8.230 nan 0.000 0.414 225 P HA 0.288 nan 4.420 nan 0.000 0.286 225 P C -0.455 176.437 177.300 -0.680 0.000 1.321 225 P CA -0.001 62.282 63.100 -1.362 0.000 0.790 225 P CB 0.550 31.468 31.700 -1.303 0.000 0.897 226 I N 4.509 124.704 120.570 -0.626 0.000 2.312 226 I HA 0.213 4.382 4.170 -0.002 0.000 0.291 226 I C 1.026 176.842 176.117 -0.501 0.000 1.031 226 I CA -0.218 60.836 61.300 -0.409 0.000 1.293 226 I CB 0.294 38.131 38.000 -0.272 0.000 1.403 226 I HN 0.356 nan 8.210 nan 0.000 0.484 227 H N 5.400 124.127 119.070 -0.572 0.000 2.693 227 H HA 0.462 5.017 4.556 -0.002 0.000 0.348 227 H C -0.903 174.124 175.328 -0.502 0.000 1.222 227 H CA -0.640 55.084 56.048 -0.541 0.000 1.270 227 H CB 2.358 31.628 29.762 -0.821 0.000 1.798 227 H HN 0.514 nan 8.280 nan 0.000 0.592 228 Q N 1.007 120.817 119.800 0.016 0.000 2.323 228 Q HA 0.279 4.618 4.340 -0.002 0.000 0.271 228 Q C -1.079 175.156 176.000 0.392 0.000 1.048 228 Q CA -0.732 55.155 55.803 0.139 0.000 0.792 228 Q CB 1.811 30.507 28.738 -0.070 0.000 1.280 228 Q HN 0.593 nan 8.270 nan 0.000 0.441 229 T N 2.594 117.408 114.554 0.433 0.000 2.856 229 T HA -0.033 4.316 4.350 -0.002 0.000 0.306 229 T C 0.484 175.300 174.700 0.193 0.000 1.062 229 T CA 0.422 62.707 62.100 0.308 0.000 1.083 229 T CB 0.339 69.313 68.868 0.176 0.000 0.984 229 T HN 0.721 nan 8.240 nan 0.000 0.542 230 D N 0.753 121.246 120.400 0.155 0.000 2.362 230 D HA -0.145 4.494 4.640 -0.002 0.000 0.215 230 D C 0.796 177.148 176.300 0.086 0.000 0.978 230 D CA 0.938 55.013 54.000 0.126 0.000 0.921 230 D CB -0.108 40.747 40.800 0.093 0.000 0.895 230 D HN 0.704 nan 8.370 nan 0.000 0.494 231 D N -1.625 118.817 120.400 0.071 0.000 2.895 231 D HA 0.263 4.902 4.640 -0.002 0.000 0.350 231 D C 0.917 177.237 176.300 0.033 0.000 1.389 231 D CA -0.458 53.566 54.000 0.040 0.000 0.812 231 D CB -0.198 40.621 40.800 0.032 0.000 1.164 231 D HN 0.207 nan 8.370 nan 0.000 0.455 232 G N 1.243 110.060 108.800 0.029 0.000 2.198 232 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.257 232 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.257 232 G C -0.396 174.518 174.900 0.024 0.000 1.042 232 G CA -0.054 45.043 45.100 -0.005 0.000 0.791 232 G HN 0.485 nan 8.290 nan 0.000 0.502 233 E N -0.276 119.975 120.200 0.084 0.000 2.156 233 E HA 0.537 4.886 4.350 -0.002 0.000 0.279 233 E C 0.581 177.250 176.600 0.116 0.000 0.965 233 E CA -0.753 55.713 56.400 0.111 0.000 0.789 233 E CB 1.456 31.248 29.700 0.154 0.000 1.098 233 E HN 0.313 nan 8.360 nan 0.000 0.397 234 L N 4.923 126.070 121.223 -0.126 0.000 2.331 234 L HA 0.411 4.750 4.340 -0.002 0.000 0.278 234 L C -0.404 176.379 176.870 -0.146 0.000 1.106 234 L CA -0.334 54.248 54.840 -0.430 0.000 0.824 234 L CB -0.213 41.068 42.059 -1.296 0.000 1.142 234 L HN 0.549 nan 8.230 nan 0.000 0.443 235 F N 1.874 121.756 119.950 -0.113 0.000 2.619 235 F HA 0.613 5.139 4.527 -0.002 0.000 0.308 235 F C -0.984 174.990 175.800 0.289 0.000 1.097 235 F CA -1.172 56.968 58.000 0.233 0.000 0.953 235 F CB 0.988 40.123 39.000 0.224 0.000 1.287 235 F HN 0.095 nan 8.300 nan 0.000 0.446 236 I N 2.517 123.408 120.570 0.536 0.000 2.301 236 I HA 0.167 4.336 4.170 -0.002 0.000 0.292 236 I C -0.788 175.495 176.117 0.278 0.000 1.046 236 I CA -0.102 61.378 61.300 0.301 0.000 1.282 236 I CB 0.806 39.048 38.000 0.404 0.000 1.409 236 I HN 0.616 nan 8.210 nan 0.000 0.484 237 D N 5.833 126.211 120.400 -0.036 0.000 2.347 237 D HA 0.229 4.868 4.640 -0.002 0.000 0.235 237 D C 0.249 176.108 176.300 -0.736 0.000 1.149 237 D CA 0.524 54.428 54.000 -0.161 0.000 0.850 237 D CB 0.693 41.476 40.800 -0.030 0.000 1.061 237 D HN 0.582 nan 8.370 nan 0.000 0.487 238 T N 2.087 115.648 114.554 -1.656 0.000 0.541 238 T HA -0.269 4.079 4.350 -0.002 0.000 0.774 238 T C -0.859 172.990 174.700 -1.418 0.000 0.992 238 T CA 0.424 61.291 62.100 -2.055 0.000 4.077 238 T CB -0.690 67.449 68.868 -1.215 0.000 2.303 238 T HN 0.780 nan 8.240 nan 0.000 0.398 239 C N 4.806 123.506 119.300 -1.000 0.000 2.607 239 C HA 0.689 5.148 4.460 -0.002 0.000 0.350 239 C C -0.852 173.709 174.990 -0.715 0.000 1.101 239 C CA -0.811 57.788 59.018 -0.698 0.000 1.282 239 C CB -0.134 27.323 27.740 -0.471 0.000 1.825 239 C HN 0.898 nan 8.230 nan 0.000 0.460 240 L N 6.166 127.098 121.223 -0.484 0.000 2.298 240 L HA 0.530 4.869 4.340 -0.002 0.000 0.284 240 L C 1.041 177.820 176.870 -0.152 0.000 1.013 240 L CA -0.053 54.624 54.840 -0.271 0.000 0.824 240 L CB 1.824 43.794 42.059 -0.147 0.000 1.221 240 L HN 0.852 nan 8.230 nan 0.000 0.418 241 T N -2.690 111.862 114.554 -0.003 0.000 3.228 241 T HA 0.184 4.533 4.350 -0.002 0.000 0.278 241 T C 0.456 175.197 174.700 0.069 0.000 1.014 241 T CA -0.296 61.856 62.100 0.086 0.000 0.904 241 T CB 0.076 69.084 68.868 0.233 0.000 1.110 241 T HN 0.413 nan 8.240 nan 0.000 0.541 242 T N 1.214 115.790 114.554 0.038 0.000 2.855 242 T HA 0.368 4.717 4.350 -0.002 0.000 0.281 242 T C 1.224 175.928 174.700 0.007 0.000 1.007 242 T CA -0.483 61.633 62.100 0.026 0.000 1.009 242 T CB 1.801 70.686 68.868 0.028 0.000 0.983 242 T HN 0.040 nan 8.240 nan 0.000 0.455 243 T N 2.400 116.959 114.554 0.009 0.000 2.746 243 T HA -0.089 4.259 4.350 -0.002 0.000 0.267 243 T C 2.249 176.961 174.700 0.020 0.000 1.039 243 T CA 1.479 63.581 62.100 0.004 0.000 1.142 243 T CB -0.309 68.566 68.868 0.012 0.000 0.866 243 T HN 0.691 nan 8.240 nan 0.000 0.444 244 A N 1.656 124.498 122.820 0.036 0.000 1.877 244 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 244 A C 2.168 179.657 177.584 -0.157 0.000 1.186 244 A CA 1.642 53.681 52.037 0.004 0.000 0.620 244 A CB -0.531 18.504 19.000 0.058 0.000 0.822 244 A HN 0.585 nan 8.150 nan 0.000 0.443 245 E N -0.064 120.088 120.200 -0.080 0.000 2.070 245 E HA -0.212 4.137 4.350 -0.002 0.000 0.197 245 E C 2.319 178.902 176.600 -0.028 0.000 1.004 245 E CA 1.175 57.539 56.400 -0.061 0.000 0.805 245 E CB -0.398 29.290 29.700 -0.020 0.000 0.744 245 E HN 0.615 nan 8.360 nan 0.000 0.451 246 A N 1.197 124.015 122.820 -0.003 0.000 1.933 246 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 246 A C 2.318 179.968 177.584 0.109 0.000 1.175 246 A CA 1.756 53.822 52.037 0.049 0.000 0.628 246 A CB -0.588 18.394 19.000 -0.030 0.000 0.814 246 A HN 0.207 nan 8.150 nan 0.000 0.444 247 S N -0.780 114.947 115.700 0.044 0.000 2.382 247 S HA -0.133 4.336 4.470 -0.002 0.000 0.228 247 S C 1.764 176.416 174.600 0.086 0.000 1.027 247 S CA 1.558 59.819 58.200 0.102 0.000 0.991 247 S CB -0.472 62.842 63.200 0.191 0.000 0.823 247 S HN 0.409 nan 8.310 nan 0.000 0.469 248 I N 0.713 121.257 120.570 -0.043 0.000 2.233 248 I HA -0.062 4.107 4.170 -0.002 0.000 0.243 248 I C 2.301 178.382 176.117 -0.060 0.000 1.093 248 I CA 0.728 61.984 61.300 -0.073 0.000 1.380 248 I CB -0.689 37.233 38.000 -0.129 0.000 1.067 248 I HN 0.097 nan 8.210 nan 0.000 0.413 249 V N -0.017 119.871 119.914 -0.044 0.000 2.380 249 V HA -0.270 3.849 4.120 -0.002 0.000 0.251 249 V C 1.452 177.335 176.094 -0.352 0.000 1.063 249 V CA 1.798 63.959 62.300 -0.233 0.000 1.055 249 V CB -0.589 30.994 31.823 -0.399 0.000 0.657 249 V HN 0.306 nan 8.190 nan 0.000 0.455 250 F N 0.265 120.149 119.950 -0.111 0.000 2.730 250 F HA 0.468 4.994 4.527 -0.002 0.000 0.295 250 F C 1.408 177.197 175.800 -0.018 0.000 1.143 250 F CA -0.479 57.506 58.000 -0.025 0.000 1.367 250 F CB -0.588 38.454 39.000 0.069 0.000 0.970 250 F HN 0.080 nan 8.300 nan 0.000 0.514 251 G N -0.019 108.795 108.800 0.024 0.000 2.554 251 G HA2 0.074 4.033 3.960 -0.002 0.000 0.238 251 G HA3 0.074 4.033 3.960 -0.002 0.000 0.238 251 G C 0.870 175.752 174.900 -0.030 0.000 1.259 251 G CA -0.415 44.679 45.100 -0.010 0.000 0.843 251 G HN 0.449 nan 8.290 nan 0.000 0.582 252 F N 0.220 120.204 119.950 0.057 0.000 2.494 252 F HA 0.171 4.697 4.527 -0.001 0.000 0.298 252 F C 1.915 177.730 175.800 0.025 0.000 1.106 252 F CA 0.638 58.675 58.000 0.061 0.000 1.452 252 F CB -0.010 39.020 39.000 0.050 0.000 1.085 252 F HN 0.336 nan 8.300 nan 0.000 0.569 253 A N 0.586 123.029 122.820 -0.628 0.000 2.345 253 A HA 0.321 4.639 4.320 -0.002 0.000 0.225 253 A C 0.925 178.352 177.584 -0.261 0.000 1.243 253 A CA -0.551 51.230 52.037 -0.427 0.000 0.875 253 A CB -0.230 18.417 19.000 -0.587 0.000 0.929 253 A HN 0.355 nan 8.150 nan 0.000 0.502 254 R N -0.106 120.245 120.500 -0.247 0.000 2.720 254 R HA 0.547 4.886 4.340 -0.002 0.000 0.272 254 R C -0.372 175.760 176.300 -0.281 0.000 0.991 254 R CA -0.543 55.395 56.100 -0.270 0.000 1.010 254 R CB 1.092 31.186 30.300 -0.342 0.000 1.141 254 R HN 0.194 nan 8.270 nan 0.000 0.494 255 S N 1.187 116.698 115.700 -0.314 0.000 2.573 255 S HA 0.070 4.539 4.470 -0.002 0.000 0.277 255 S C -0.337 174.078 174.600 -0.308 0.000 1.346 255 S CA -0.273 57.702 58.200 -0.375 0.000 1.034 255 S CB 0.070 63.098 63.200 -0.286 0.000 0.879 255 S HN 0.216 nan 8.310 nan 0.000 0.528 256 Y N 0.821 121.072 120.300 -0.082 0.000 2.550 256 Y HA 0.200 4.748 4.550 -0.002 0.000 0.343 256 Y C 0.602 176.484 175.900 -0.031 0.000 1.245 256 Y CA -0.667 57.417 58.100 -0.027 0.000 1.462 256 Y CB -0.125 38.396 38.460 0.102 0.000 1.340 256 Y HN 0.413 nan 8.280 nan 0.000 0.604 257 F N 1.534 121.620 119.950 0.227 0.000 2.444 257 F HA 0.213 4.739 4.527 -0.002 0.000 0.331 257 F C 0.572 176.474 175.800 0.169 0.000 1.167 257 F CA -0.516 57.583 58.000 0.164 0.000 1.262 257 F CB 0.465 39.603 39.000 0.230 0.000 1.196 257 F HN 0.252 nan 8.300 nan 0.000 0.583 258 M N 3.537 123.384 119.600 0.411 0.000 2.131 258 M HA 0.264 4.743 4.480 -0.002 0.000 0.345 258 M C -1.278 175.125 176.300 0.172 0.000 1.060 258 M CA -0.322 55.110 55.300 0.220 0.000 1.011 258 M CB 0.959 33.659 32.600 0.167 0.000 1.328 258 M HN 0.267 nan 8.290 nan 0.000 0.396 259 V N 4.502 124.430 119.914 0.023 0.000 2.487 259 V HA 0.362 4.480 4.120 -0.002 0.000 0.298 259 V C -1.276 174.793 176.094 -0.041 0.000 1.028 259 V CA -0.607 61.588 62.300 -0.176 0.000 0.860 259 V CB 2.053 33.357 31.823 -0.865 0.000 0.991 259 V HN 0.675 nan 8.190 nan 0.000 0.427 260 Y N 5.880 126.118 120.300 -0.103 0.000 2.605 260 Y HA 0.462 5.011 4.550 -0.002 0.000 0.336 260 Y C 0.524 176.410 175.900 -0.025 0.000 1.111 260 Y CA 0.736 58.806 58.100 -0.049 0.000 1.422 260 Y CB 0.640 39.078 38.460 -0.036 0.000 1.193 260 Y HN 0.803 nan 8.280 nan 0.000 0.526 261 A N 8.389 131.076 122.820 -0.221 0.000 2.815 261 A HA 0.391 4.710 4.320 -0.002 0.000 0.318 261 A C -2.276 175.283 177.584 -0.042 0.000 1.186 261 A CA -1.329 50.656 52.037 -0.087 0.000 0.754 261 A CB 0.630 19.645 19.000 0.025 0.000 1.151 261 A HN 0.644 nan 8.150 nan 0.000 0.452 262 P HA -0.058 nan 4.420 nan 0.000 0.222 262 P C 0.176 177.473 177.300 -0.006 0.000 1.147 262 P CA 0.905 63.985 63.100 -0.033 0.000 0.790 262 P CB 0.300 31.978 31.700 -0.037 0.000 0.780 263 L N -0.936 120.283 121.223 -0.008 0.000 2.488 263 L HA 0.421 4.760 4.340 -0.002 0.000 0.250 263 L C -2.142 174.732 176.870 0.006 0.000 1.280 263 L CA -2.607 52.224 54.840 -0.015 0.000 0.929 263 L CB 0.889 42.960 42.059 0.020 0.000 1.200 263 L HN -0.193 nan 8.230 nan 0.000 0.495 264 P HA -0.250 nan 4.420 nan 0.000 0.216 264 P C 1.578 178.844 177.300 -0.056 0.000 1.167 264 P CA 2.489 65.587 63.100 -0.003 0.000 0.914 264 P CB 0.284 32.014 31.700 0.049 0.000 0.793 265 A N -0.452 122.383 122.820 0.024 0.000 1.958 265 A HA -0.245 4.074 4.320 -0.002 0.000 0.221 265 A C 2.318 180.017 177.584 0.192 0.000 1.178 265 A CA 2.616 54.743 52.037 0.149 0.000 0.642 265 A CB -1.683 17.467 19.000 0.250 0.000 0.816 265 A HN 0.247 nan 8.150 nan 0.000 0.453 266 A N -0.530 122.411 122.820 0.202 0.000 1.845 266 A HA -0.018 4.301 4.320 -0.002 0.000 0.215 266 A C 2.124 179.654 177.584 -0.090 0.000 1.195 266 A CA 1.756 53.830 52.037 0.063 0.000 0.616 266 A CB -0.804 18.277 19.000 0.135 0.000 0.832 266 A HN 0.838 nan 8.150 nan 0.000 0.443 267 L N 0.204 121.406 121.223 -0.035 0.000 2.043 267 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 267 L C 2.389 179.285 176.870 0.043 0.000 1.075 267 L CA 2.101 56.941 54.840 0.000 0.000 0.752 267 L CB -0.774 41.287 42.059 0.003 0.000 0.891 267 L HN 0.165 nan 8.230 nan 0.000 0.432 268 V N -0.295 119.568 119.914 -0.084 0.000 2.255 268 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 268 V C 2.730 178.782 176.094 -0.070 0.000 1.051 268 V CA 1.995 64.215 62.300 -0.133 0.000 1.018 268 V CB -0.675 30.917 31.823 -0.385 0.000 0.641 268 V HN 0.478 nan 8.190 nan 0.000 0.445 269 E N -1.214 118.893 120.200 -0.155 0.000 2.118 269 E HA -0.266 4.083 4.350 -0.002 0.000 0.195 269 E C 1.832 178.376 176.600 -0.094 0.000 0.992 269 E CA 1.568 57.832 56.400 -0.226 0.000 0.804 269 E CB -0.270 28.987 29.700 -0.739 0.000 0.741 269 E HN 0.795 nan 8.360 nan 0.000 0.458 270 W N 0.786 121.946 121.300 -0.234 0.000 2.355 270 W HA -0.204 4.454 4.660 -0.002 0.000 0.309 270 W C 1.909 178.364 176.519 -0.106 0.000 1.206 270 W CA 0.848 58.110 57.345 -0.139 0.000 1.284 270 W CB -0.419 28.992 29.460 -0.081 0.000 1.145 270 W HN 0.049 nan 8.180 nan 0.000 0.502 271 L N 1.352 122.677 121.223 0.171 0.000 2.081 271 L HA -0.235 4.104 4.340 -0.002 0.000 0.212 271 L C 2.508 179.268 176.870 -0.184 0.000 1.080 271 L CA 1.786 56.596 54.840 -0.050 0.000 0.754 271 L CB -1.565 40.508 42.059 0.022 0.000 0.893 271 L HN 0.087 nan 8.230 nan 0.000 0.433 272 R N -0.597 119.832 120.500 -0.119 0.000 2.119 272 R HA -0.269 4.070 4.340 -0.002 0.000 0.246 272 R C 2.074 178.283 176.300 -0.152 0.000 1.146 272 R CA 1.757 57.793 56.100 -0.106 0.000 0.962 272 R CB -0.342 29.925 30.300 -0.056 0.000 0.863 272 R HN 0.449 nan 8.270 nan 0.000 0.442 273 E N 0.440 120.512 120.200 -0.214 0.000 2.035 273 E HA -0.171 4.177 4.350 -0.002 0.000 0.204 273 E C 0.514 176.969 176.600 -0.242 0.000 1.025 273 E CA 1.184 57.444 56.400 -0.235 0.000 0.835 273 E CB -0.001 29.495 29.700 -0.341 0.000 0.764 273 E HN 0.018 nan 8.360 nan 0.000 0.457 274 I N 1.252 121.617 120.570 -0.341 0.000 3.060 274 I HA -0.026 4.143 4.170 -0.002 0.000 0.285 274 I C 0.559 176.525 176.117 -0.251 0.000 1.190 274 I CA -0.212 60.906 61.300 -0.305 0.000 1.363 274 I CB -0.475 37.280 38.000 -0.408 0.000 1.396 274 I HN 0.462 nan 8.210 nan 0.000 0.607 275 L N 1.862 122.963 121.223 -0.204 0.000 3.852 275 L HA -0.146 4.193 4.340 -0.002 0.000 0.543 275 L C -1.932 174.877 176.870 -0.101 0.000 1.068 275 L CA 0.117 54.870 54.840 -0.145 0.000 0.810 275 L CB -1.603 40.325 42.059 -0.219 0.000 1.103 275 L HN 0.507 nan 8.230 nan 0.000 0.743 276 P HA 0.095 nan 4.420 nan 0.000 0.253 276 P C 1.311 178.611 177.300 -0.001 0.000 1.260 276 P CA 0.951 64.029 63.100 -0.037 0.000 0.800 276 P CB 0.599 32.277 31.700 -0.036 0.000 1.162 277 G N -0.106 108.702 108.800 0.013 0.000 2.939 277 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.210 277 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.210 277 G C 0.601 175.528 174.900 0.044 0.000 1.160 277 G CA 0.052 45.172 45.100 0.033 0.000 0.770 277 G HN 0.148 nan 8.290 nan 0.000 0.543 278 K N 1.761 122.186 120.400 0.043 0.000 2.298 278 K HA 0.402 4.721 4.320 -0.002 0.000 0.280 278 K C 0.935 177.578 176.600 0.072 0.000 1.032 278 K CA -0.118 56.207 56.287 0.064 0.000 0.958 278 K CB 0.964 33.501 32.500 0.062 0.000 0.978 278 K HN 0.198 nan 8.250 nan 0.000 0.472 279 T N -0.794 113.813 114.554 0.089 0.000 2.770 279 T HA 0.107 4.456 4.350 -0.002 0.000 0.281 279 T C 1.215 176.003 174.700 0.146 0.000 0.981 279 T CA -0.374 61.791 62.100 0.109 0.000 0.955 279 T CB 0.781 69.715 68.868 0.111 0.000 1.060 279 T HN 0.499 nan 8.240 nan 0.000 0.531 280 T N 1.242 115.903 114.554 0.178 0.000 2.652 280 T HA -0.094 4.255 4.350 -0.002 0.000 0.267 280 T C 2.418 177.321 174.700 0.338 0.000 1.039 280 T CA 1.689 63.945 62.100 0.259 0.000 1.153 280 T CB -1.072 67.958 68.868 0.270 0.000 0.863 280 T HN 0.801 nan 8.240 nan 0.000 0.428 281 A N 1.502 124.466 122.820 0.239 0.000 1.908 281 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 281 A C 2.204 179.924 177.584 0.225 0.000 1.181 281 A CA 1.893 54.052 52.037 0.203 0.000 0.627 281 A CB -0.661 18.411 19.000 0.119 0.000 0.818 281 A HN 0.619 nan 8.150 nan 0.000 0.445 282 E N -0.558 119.753 120.200 0.185 0.000 2.110 282 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 282 E C 1.812 178.537 176.600 0.208 0.000 0.988 282 E CA 0.929 57.436 56.400 0.178 0.000 0.804 282 E CB -0.170 29.615 29.700 0.141 0.000 0.745 282 E HN 0.400 nan 8.360 nan 0.000 0.458 283 L N -0.231 121.111 121.223 0.199 0.000 2.056 283 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 283 L C 2.082 179.052 176.870 0.168 0.000 1.078 283 L CA 1.697 56.631 54.840 0.156 0.000 0.749 283 L CB -1.158 40.944 42.059 0.071 0.000 0.901 283 L HN 0.215 nan 8.230 nan 0.000 0.433 284 Y N -0.903 119.489 120.300 0.153 0.000 2.145 284 Y HA -0.258 4.292 4.550 -0.001 0.000 0.286 284 Y C 2.822 178.776 175.900 0.090 0.000 1.145 284 Y CA 1.576 59.764 58.100 0.146 0.000 1.148 284 Y CB -0.258 38.308 38.460 0.176 0.000 0.981 284 Y HN 0.051 nan 8.280 nan 0.000 0.507 285 M N -0.650 119.079 119.600 0.214 0.000 2.108 285 M HA -0.283 4.196 4.480 -0.002 0.000 0.261 285 M C 2.348 178.684 176.300 0.061 0.000 1.066 285 M CA 1.864 57.167 55.300 0.006 0.000 1.107 285 M CB -0.220 32.433 32.600 0.087 0.000 1.356 285 M HN 0.349 nan 8.290 nan 0.000 0.406 286 A N 0.806 123.777 122.820 0.252 0.000 1.883 286 A HA -0.190 4.129 4.320 -0.002 0.000 0.217 286 A C 1.823 179.674 177.584 0.446 0.000 1.186 286 A CA 1.952 54.226 52.037 0.396 0.000 0.624 286 A CB -1.136 18.186 19.000 0.536 0.000 0.822 286 A HN 0.787 nan 8.150 nan 0.000 0.444 287 I N -4.712 116.081 120.570 0.372 0.000 3.564 287 I HA 0.456 4.625 4.170 -0.002 0.000 0.294 287 I C 1.219 177.523 176.117 0.311 0.000 1.289 287 I CA 0.846 62.363 61.300 0.361 0.000 1.325 287 I CB 0.033 38.191 38.000 0.264 0.000 1.039 287 I HN 0.389 nan 8.210 nan 0.000 0.474 288 G N 0.677 109.597 108.800 0.199 0.000 2.253 288 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.209 288 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.209 288 G C 0.270 175.236 174.900 0.108 0.000 0.997 288 G CA -0.049 45.167 45.100 0.193 0.000 0.640 288 G HN 0.427 nan 8.290 nan 0.000 0.496 289 C N 3.102 122.465 119.300 0.106 0.000 2.518 289 C HA 0.423 4.882 4.460 -0.002 0.000 0.456 289 C C 1.926 176.904 174.990 -0.020 0.000 1.016 289 C CA 0.326 59.379 59.018 0.057 0.000 1.210 289 C CB -0.390 27.508 27.740 0.263 0.000 1.542 289 C HN 0.583 nan 8.230 nan 0.000 0.545 290 Q N 2.348 122.055 119.800 -0.156 0.000 2.046 290 Q HA -0.135 4.204 4.340 -0.002 0.000 0.200 290 Q C 1.777 177.689 176.000 -0.146 0.000 0.975 290 Q CA 1.456 57.140 55.803 -0.198 0.000 0.836 290 Q CB 0.051 28.694 28.738 -0.159 0.000 0.896 290 Q HN 0.605 nan 8.270 nan 0.000 0.428 291 K N 0.167 120.419 120.400 -0.246 0.000 2.057 291 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 291 K C 2.084 178.534 176.600 -0.251 0.000 1.049 291 K CA 1.301 57.343 56.287 -0.408 0.000 0.931 291 K CB -0.930 30.875 32.500 -1.157 0.000 0.714 291 K HN 0.479 nan 8.250 nan 0.000 0.440 292 H N 0.611 119.537 119.070 -0.240 0.000 2.387 292 H HA -0.003 4.552 4.556 -0.002 0.000 0.299 292 H C 1.637 176.842 175.328 -0.206 0.000 1.090 292 H CA 1.377 57.300 56.048 -0.209 0.000 1.332 292 H CB 0.323 29.923 29.762 -0.271 0.000 1.386 292 H HN 0.148 nan 8.280 nan 0.000 0.516 293 A N 1.147 123.840 122.820 -0.211 0.000 2.019 293 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 293 A C 2.427 179.959 177.584 -0.087 0.000 1.164 293 A CA 1.482 53.436 52.037 -0.139 0.000 0.644 293 A CB -0.482 18.533 19.000 0.024 0.000 0.805 293 A HN 0.444 nan 8.150 nan 0.000 0.449 294 K N -0.783 119.567 120.400 -0.082 0.000 2.097 294 K HA -0.112 4.207 4.320 -0.002 0.000 0.205 294 K C 1.944 178.587 176.600 0.072 0.000 1.050 294 K CA 1.732 58.031 56.287 0.020 0.000 0.938 294 K CB -0.255 32.184 32.500 -0.101 0.000 0.718 294 K HN 0.425 nan 8.250 nan 0.000 0.442 295 T N 1.490 115.990 114.554 -0.089 0.000 2.708 295 T HA -0.100 4.249 4.350 -0.002 0.000 0.266 295 T C 1.435 176.130 174.700 -0.008 0.000 1.037 295 T CA 1.270 63.336 62.100 -0.057 0.000 1.146 295 T CB -0.108 68.644 68.868 -0.193 0.000 0.865 295 T HN 0.298 nan 8.240 nan 0.000 0.435 296 E N 1.181 121.281 120.200 -0.168 0.000 2.150 296 E HA -0.029 4.320 4.350 -0.002 0.000 0.193 296 E C 2.563 179.235 176.600 0.121 0.000 0.985 296 E CA 0.699 57.072 56.400 -0.046 0.000 0.814 296 E CB -0.299 29.324 29.700 -0.129 0.000 0.752 296 E HN 0.375 nan 8.360 nan 0.000 0.466 297 S N 0.605 116.400 115.700 0.159 0.000 2.368 297 S HA -0.157 4.312 4.470 -0.002 0.000 0.224 297 S C 1.789 176.600 174.600 0.352 0.000 1.029 297 S CA 0.810 59.157 58.200 0.244 0.000 0.988 297 S CB -0.379 62.966 63.200 0.243 0.000 0.838 297 S HN 0.329 nan 8.310 nan 0.000 0.462 298 Y N 2.328 122.798 120.300 0.284 0.000 2.352 298 Y HA -0.038 4.511 4.550 -0.003 0.000 0.292 298 Y C 2.225 178.302 175.900 0.295 0.000 1.136 298 Y CA 1.172 59.466 58.100 0.324 0.000 1.227 298 Y CB -0.093 38.538 38.460 0.285 0.000 0.991 298 Y HN 0.094 nan 8.280 nan 0.000 0.545 299 R N -0.034 120.600 120.500 0.223 0.000 2.062 299 R HA -0.104 4.235 4.340 -0.002 0.000 0.229 299 R C 2.106 178.507 176.300 0.168 0.000 1.128 299 R CA 1.654 57.856 56.100 0.170 0.000 0.960 299 R CB -0.241 30.191 30.300 0.221 0.000 0.855 299 R HN 0.438 nan 8.270 nan 0.000 0.432 300 E N -0.127 120.201 120.200 0.214 0.000 2.153 300 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 300 E C 1.625 178.371 176.600 0.243 0.000 0.988 300 E CA 1.134 57.678 56.400 0.241 0.000 0.811 300 E CB -0.178 29.690 29.700 0.280 0.000 0.746 300 E HN 0.360 nan 8.360 nan 0.000 0.466 301 Y N 1.343 121.710 120.300 0.111 0.000 2.163 301 Y HA -0.191 4.357 4.550 -0.002 0.000 0.288 301 Y C 1.982 177.795 175.900 -0.145 0.000 1.136 301 Y CA 1.050 59.117 58.100 -0.055 0.000 1.147 301 Y CB -0.275 38.202 38.460 0.028 0.000 0.987 301 Y HN -0.052 nan 8.280 nan 0.000 0.509 302 L N -0.612 120.392 121.223 -0.366 0.000 2.083 302 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 302 L C 2.490 179.249 176.870 -0.186 0.000 1.083 302 L CA 1.252 55.868 54.840 -0.373 0.000 0.752 302 L CB -1.051 40.916 42.059 -0.153 0.000 0.899 302 L HN 0.192 nan 8.230 nan 0.000 0.433 303 V N -1.456 118.427 119.914 -0.052 0.000 2.223 303 V HA -0.359 3.760 4.120 -0.002 0.000 0.244 303 V C 2.229 178.259 176.094 -0.107 0.000 1.045 303 V CA 2.040 64.326 62.300 -0.023 0.000 1.000 303 V CB -0.815 31.045 31.823 0.061 0.000 0.635 303 V HN 0.490 nan 8.190 nan 0.000 0.445 304 Y N 0.225 120.409 120.300 -0.193 0.000 2.193 304 Y HA -0.294 4.255 4.550 -0.002 0.000 0.285 304 Y C 2.216 177.903 175.900 -0.355 0.000 1.166 304 Y CA 2.044 59.993 58.100 -0.250 0.000 1.181 304 Y CB -0.214 38.041 38.460 -0.342 0.000 0.976 304 Y HN 0.220 nan 8.280 nan 0.000 0.520 305 L N 0.912 121.878 121.223 -0.428 0.000 2.027 305 L HA -0.195 4.144 4.340 -0.002 0.000 0.206 305 L C 2.483 179.120 176.870 -0.387 0.000 1.074 305 L CA 2.370 56.915 54.840 -0.492 0.000 0.745 305 L CB -1.148 40.545 42.059 -0.611 0.000 0.898 305 L HN 0.526 nan 8.230 nan 0.000 0.433 306 Q N -0.613 119.024 119.800 -0.271 0.000 2.291 306 Q HA 0.003 4.342 4.340 -0.002 0.000 0.205 306 Q C 1.570 177.448 176.000 -0.204 0.000 0.970 306 Q CA 1.741 57.442 55.803 -0.170 0.000 0.876 306 Q CB -1.047 27.627 28.738 -0.105 0.000 0.935 306 Q HN 0.377 nan 8.270 nan 0.000 0.455 307 G N -0.008 108.614 108.800 -0.295 0.000 3.434 307 G HA2 0.286 4.245 3.960 -0.002 0.000 0.258 307 G HA3 0.286 4.245 3.960 -0.002 0.000 0.258 307 G C -0.295 174.379 174.900 -0.377 0.000 1.128 307 G CA 0.081 45.009 45.100 -0.287 0.000 0.792 307 G HN 0.531 nan 8.290 nan 0.000 0.539 308 C N 0.416 119.449 119.300 -0.445 0.000 2.698 308 C HA 0.674 5.133 4.460 -0.002 0.000 0.309 308 C C -0.115 174.690 174.990 -0.307 0.000 1.186 308 C CA -1.319 57.442 59.018 -0.429 0.000 1.474 308 C CB 1.824 29.158 27.740 -0.676 0.000 2.020 308 C HN 0.273 nan 8.230 nan 0.000 0.474 309 N N 1.635 120.209 118.700 -0.211 0.000 2.839 309 N HA 0.252 4.991 4.740 -0.002 0.000 0.314 309 N C -0.653 174.774 175.510 -0.140 0.000 1.449 309 N CA -0.022 52.936 53.050 -0.154 0.000 1.050 309 N CB 0.414 38.844 38.487 -0.096 0.000 1.364 309 N HN 0.763 nan 8.380 nan 0.000 0.512 310 E N 0.727 120.811 120.200 -0.194 0.000 2.277 310 E HA 0.342 4.691 4.350 -0.002 0.000 0.266 310 E C -0.509 175.951 176.600 -0.233 0.000 0.901 310 E CA -0.439 55.869 56.400 -0.154 0.000 0.782 310 E CB 2.569 32.207 29.700 -0.103 0.000 1.228 310 E HN 0.295 nan 8.360 nan 0.000 0.424 311 Q N 0.675 120.383 119.800 -0.154 0.000 2.248 311 Q HA 0.415 4.754 4.340 -0.002 0.000 0.263 311 Q C -0.553 175.365 176.000 -0.137 0.000 1.007 311 Q CA -0.820 54.895 55.803 -0.148 0.000 0.877 311 Q CB 1.264 29.993 28.738 -0.015 0.000 1.315 311 Q HN 0.353 nan 8.270 nan 0.000 0.454 312 F N 2.214 122.144 119.950 -0.034 0.000 2.543 312 F HA 0.159 4.684 4.527 -0.003 0.000 0.375 312 F C 0.563 176.346 175.800 -0.029 0.000 1.075 312 F CA -0.020 57.961 58.000 -0.031 0.000 1.225 312 F CB 0.193 39.077 39.000 -0.194 0.000 1.099 312 F HN 0.282 nan 8.300 nan 0.000 0.561 313 I N -0.567 120.137 120.570 0.223 0.000 2.828 313 I HA 0.480 4.649 4.170 -0.002 0.000 0.302 313 I C -0.610 175.628 176.117 0.203 0.000 1.101 313 I CA -1.259 60.131 61.300 0.150 0.000 1.031 313 I CB 1.892 39.954 38.000 0.103 0.000 1.231 313 I HN 0.432 nan 8.210 nan 0.000 0.427 314 E N 2.829 123.120 120.200 0.151 0.000 2.415 314 E HA 0.300 4.649 4.350 -0.002 0.000 0.263 314 E C 0.105 176.786 176.600 0.136 0.000 0.995 314 E CA -0.307 56.191 56.400 0.164 0.000 0.915 314 E CB 0.958 30.723 29.700 0.109 0.000 0.951 314 E HN 0.784 nan 8.360 nan 0.000 0.449 315 A N 5.778 128.676 122.820 0.129 0.000 2.567 315 A HA 0.139 4.458 4.320 -0.002 0.000 0.240 315 A C -2.078 175.538 177.584 0.053 0.000 1.053 315 A CA -0.998 51.083 52.037 0.073 0.000 0.755 315 A CB -0.262 18.745 19.000 0.013 0.000 0.978 315 A HN 0.519 nan 8.150 nan 0.000 0.507 316 P HA 0.417 nan 4.420 nan 0.000 0.264 316 P C 0.699 178.031 177.300 0.054 0.000 1.193 316 P CA 1.501 64.634 63.100 0.054 0.000 0.763 316 P CB 0.609 32.342 31.700 0.056 0.000 0.810 317 G N 2.152 110.989 108.800 0.062 0.000 2.278 317 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.265 317 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.265 317 G C -1.353 173.588 174.900 0.068 0.000 1.329 317 G CA -0.911 44.233 45.100 0.073 0.000 1.017 317 G HN 0.436 nan 8.290 nan 0.000 0.472 318 I N 1.807 122.422 120.570 0.076 0.000 2.301 318 I HA 0.309 4.478 4.170 -0.002 0.000 0.292 318 I C 1.327 177.475 176.117 0.052 0.000 1.046 318 I CA -0.498 60.842 61.300 0.067 0.000 1.282 318 I CB 1.051 39.097 38.000 0.076 0.000 1.409 318 I HN 0.453 nan 8.210 nan 0.000 0.484 319 R N 4.077 124.605 120.500 0.046 0.000 2.619 319 R HA 0.063 4.402 4.340 -0.002 0.000 0.268 319 R C 0.341 176.658 176.300 0.028 0.000 0.990 319 R CA 0.244 56.367 56.100 0.037 0.000 1.092 319 R CB 0.475 30.801 30.300 0.042 0.000 0.935 319 R HN 0.819 nan 8.270 nan 0.000 0.415 320 G N 2.512 111.320 108.800 0.014 0.000 2.462 320 G HA2 0.246 4.205 3.960 -0.002 0.000 0.319 320 G HA3 0.246 4.205 3.960 -0.002 0.000 0.319 320 G C 0.764 175.660 174.900 -0.007 0.000 1.171 320 G CA -0.685 44.412 45.100 -0.005 0.000 0.920 320 G HN 0.651 nan 8.290 nan 0.000 0.499 321 M N 0.442 120.022 119.600 -0.034 0.000 2.319 321 M HA 0.010 4.488 4.480 -0.002 0.000 0.265 321 M C 2.113 178.362 176.300 -0.086 0.000 1.068 321 M CA 1.219 56.500 55.300 -0.031 0.000 1.118 321 M CB 0.037 32.611 32.600 -0.043 0.000 1.395 321 M HN 0.452 nan 8.290 nan 0.000 0.435 322 V N -3.191 116.594 119.914 -0.215 0.000 3.350 322 V HA 0.253 4.372 4.120 -0.002 0.000 0.246 322 V C 0.543 176.560 176.094 -0.128 0.000 1.363 322 V CA -0.185 61.846 62.300 -0.447 0.000 1.162 322 V CB 0.649 31.773 31.823 -1.165 0.000 0.947 322 V HN 0.094 nan 8.190 nan 0.000 0.454 323 M N 2.073 121.626 119.600 -0.077 0.000 2.478 323 M HA 0.584 5.063 4.480 -0.002 0.000 0.327 323 M C -0.996 175.315 176.300 0.019 0.000 1.187 323 M CA -0.665 54.630 55.300 -0.007 0.000 1.022 323 M CB 1.682 34.263 32.600 -0.031 0.000 1.629 323 M HN 0.280 nan 8.290 nan 0.000 0.461 324 L N 3.770 125.017 121.223 0.041 0.000 2.319 324 L HA 0.706 5.045 4.340 -0.002 0.000 0.281 324 L C -1.300 175.602 176.870 0.053 0.000 1.005 324 L CA -1.029 53.854 54.840 0.071 0.000 0.828 324 L CB 1.023 43.148 42.059 0.109 0.000 1.227 324 L HN 0.511 nan 8.230 nan 0.000 0.415 325 V N 5.993 125.928 119.914 0.036 0.000 2.540 325 V HA 0.799 4.918 4.120 -0.002 0.000 0.302 325 V C -0.899 175.249 176.094 0.091 0.000 1.035 325 V CA -0.429 61.846 62.300 -0.042 0.000 0.873 325 V CB 1.427 33.169 31.823 -0.135 0.000 0.992 325 V HN 0.749 nan 8.190 nan 0.000 0.428 326 F N 2.761 122.752 119.950 0.068 0.000 2.679 326 F HA 0.997 5.523 4.527 -0.001 0.000 0.341 326 F C -0.190 175.775 175.800 0.274 0.000 1.095 326 F CA -0.324 57.744 58.000 0.113 0.000 1.004 326 F CB 1.680 40.705 39.000 0.042 0.000 1.388 326 F HN 0.782 nan 8.300 nan 0.000 0.505 327 T N 0.110 115.036 114.554 0.621 0.000 2.775 327 T HA 0.451 4.800 4.350 -0.002 0.000 0.320 327 T C -2.148 172.855 174.700 0.505 0.000 1.597 327 T CA -0.745 61.704 62.100 0.582 0.000 1.022 327 T CB 1.245 70.275 68.868 0.270 0.000 1.485 327 T HN 0.849 nan 8.240 nan 0.000 0.494 328 L N 3.896 125.374 121.223 0.425 0.000 2.289 328 L HA 0.376 4.715 4.340 -0.002 0.000 0.285 328 L C -1.451 175.506 176.870 0.145 0.000 1.049 328 L CA -2.318 52.599 54.840 0.127 0.000 0.804 328 L CB 2.061 44.137 42.059 0.028 0.000 1.195 328 L HN 0.600 nan 8.230 nan 0.000 0.428 329 P HA -0.224 nan 4.420 nan 0.000 0.221 329 P C 1.039 178.406 177.300 0.112 0.000 1.160 329 P CA 1.555 64.711 63.100 0.093 0.000 0.933 329 P CB 0.219 31.957 31.700 0.064 0.000 0.793 330 G N -3.534 105.382 108.800 0.194 0.000 3.233 330 G HA2 0.062 4.021 3.960 -0.002 0.000 0.227 330 G HA3 0.062 4.021 3.960 -0.002 0.000 0.227 330 G C -0.180 174.706 174.900 -0.023 0.000 1.175 330 G CA -0.142 45.077 45.100 0.199 0.000 0.781 330 G HN 0.105 nan 8.290 nan 0.000 0.542 331 F N 2.398 122.101 119.950 -0.412 0.000 2.399 331 F HA 0.291 4.817 4.527 -0.001 0.000 0.334 331 F C 0.696 176.329 175.800 -0.277 0.000 1.097 331 F CA -2.607 55.032 58.000 -0.602 0.000 1.076 331 F CB 1.635 40.326 39.000 -0.515 0.000 1.162 331 F HN 0.170 nan 8.300 nan 0.000 0.495 332 D N 4.182 124.201 120.400 -0.636 0.000 2.413 332 D HA 0.056 4.695 4.640 -0.002 0.000 0.237 332 D C -0.088 175.821 176.300 -0.652 0.000 1.171 332 D CA 0.154 53.836 54.000 -0.529 0.000 0.839 332 D CB -0.210 40.344 40.800 -0.409 0.000 0.950 332 D HN 0.483 nan 8.370 nan 0.000 0.499 333 R N -0.718 119.349 120.500 -0.722 0.000 2.817 333 R HA 0.643 4.982 4.340 -0.002 0.000 0.268 333 R C -0.874 175.167 176.300 -0.432 0.000 1.027 333 R CA -1.191 54.526 56.100 -0.638 0.000 0.928 333 R CB 2.373 32.170 30.300 -0.838 0.000 1.228 333 R HN 0.010 nan 8.270 nan 0.000 0.469 334 V N -1.481 118.127 119.914 -0.509 0.000 2.962 334 V HA 0.723 4.842 4.120 -0.002 0.000 0.313 334 V C -1.177 174.490 176.094 -0.712 0.000 1.099 334 V CA -0.960 61.106 62.300 -0.391 0.000 0.971 334 V CB 1.773 33.422 31.823 -0.290 0.000 1.028 334 V HN 0.523 nan 8.190 nan 0.000 0.430 335 F N 1.448 121.000 119.950 -0.664 0.000 2.443 335 F HA 0.779 5.306 4.527 -0.001 0.000 0.335 335 F C 0.402 175.741 175.800 -0.769 0.000 1.104 335 F CA -0.700 56.750 58.000 -0.917 0.000 1.013 335 F CB 1.989 39.968 39.000 -1.703 0.000 1.136 335 F HN 0.461 nan 8.300 nan 0.000 0.470 336 K N 2.656 122.834 120.400 -0.370 0.000 2.426 336 K HA 0.669 4.988 4.320 -0.002 0.000 0.254 336 K C -1.434 175.067 176.600 -0.165 0.000 0.936 336 K CA -0.933 55.221 56.287 -0.221 0.000 0.801 336 K CB 2.818 35.231 32.500 -0.145 0.000 1.139 336 K HN 0.490 nan 8.250 nan 0.000 0.424 337 V N 2.867 122.735 119.914 -0.076 0.000 2.604 337 V HA 0.500 4.619 4.120 -0.002 0.000 0.305 337 V C -0.592 175.539 176.094 0.062 0.000 1.043 337 V CA -0.961 61.326 62.300 -0.021 0.000 0.888 337 V CB 1.254 33.095 31.823 0.030 0.000 0.995 337 V HN 0.631 nan 8.190 nan 0.000 0.429 338 I N 5.181 125.821 120.570 0.116 0.000 2.648 338 I HA 0.253 4.422 4.170 -0.002 0.000 0.284 338 I C 0.774 177.022 176.117 0.217 0.000 1.153 338 I CA 0.646 62.068 61.300 0.203 0.000 1.426 338 I CB 0.520 38.667 38.000 0.244 0.000 1.381 338 I HN 0.677 nan 8.210 nan 0.000 0.571 339 K N 4.608 125.200 120.400 0.320 0.000 2.202 339 K HA 0.107 4.426 4.320 -0.002 0.000 0.264 339 K C 0.647 177.339 176.600 0.154 0.000 1.010 339 K CA -0.382 56.051 56.287 0.244 0.000 0.940 339 K CB 0.547 33.217 32.500 0.284 0.000 0.983 339 K HN 0.448 nan 8.250 nan 0.000 0.475 340 D N 1.169 121.601 120.400 0.054 0.000 2.106 340 D HA -0.137 4.502 4.640 -0.002 0.000 0.191 340 D C 0.028 176.238 176.300 -0.150 0.000 0.997 340 D CA 1.717 55.695 54.000 -0.036 0.000 0.834 340 D CB 0.163 40.952 40.800 -0.019 0.000 0.956 340 D HN 0.134 nan 8.370 nan 0.000 0.448 341 K N -0.796 119.549 120.400 -0.091 0.000 2.371 341 K HA 0.353 4.672 4.320 -0.002 0.000 0.251 341 K C -0.955 175.669 176.600 0.041 0.000 0.934 341 K CA -0.625 55.564 56.287 -0.162 0.000 0.798 341 K CB 1.240 33.700 32.500 -0.066 0.000 1.204 341 K HN -0.273 nan 8.250 nan 0.000 0.427 342 F N 1.004 120.969 119.950 0.025 0.000 2.380 342 F HA 0.590 5.116 4.527 -0.002 0.000 0.319 342 F C 0.812 176.626 175.800 0.024 0.000 1.113 342 F CA -1.899 56.118 58.000 0.028 0.000 1.056 342 F CB 0.426 39.446 39.000 0.032 0.000 1.289 342 F HN 0.531 nan 8.300 nan 0.000 0.515 343 A N 2.176 125.139 122.820 0.238 0.000 2.540 343 A HA 0.241 4.560 4.320 -0.002 0.000 0.239 343 A C -1.565 176.090 177.584 0.119 0.000 1.061 343 A CA -0.857 51.259 52.037 0.131 0.000 0.758 343 A CB -0.588 18.464 19.000 0.086 0.000 0.991 343 A HN 0.611 nan 8.150 nan 0.000 0.502 344 P HA -0.260 nan 4.420 nan 0.000 0.222 344 P C 1.193 178.532 177.300 0.065 0.000 1.155 344 P CA 1.622 64.761 63.100 0.066 0.000 0.890 344 P CB 0.104 31.833 31.700 0.049 0.000 0.790 345 Q N -1.062 118.775 119.800 0.061 0.000 2.439 345 Q HA -0.097 4.242 4.340 -0.002 0.000 0.211 345 Q C 0.717 176.750 176.000 0.056 0.000 0.978 345 Q CA 1.089 56.922 55.803 0.050 0.000 0.897 345 Q CB -0.365 28.397 28.738 0.040 0.000 0.956 345 Q HN 0.261 nan 8.270 nan 0.000 0.483 346 K N 1.064 121.517 120.400 0.088 0.000 2.130 346 K HA 0.129 4.448 4.320 -0.002 0.000 0.268 346 K C -0.472 176.209 176.600 0.135 0.000 0.983 346 K CA -0.155 56.202 56.287 0.116 0.000 0.893 346 K CB 1.088 33.692 32.500 0.173 0.000 1.066 346 K HN -0.253 nan 8.250 nan 0.000 0.450 347 E N 4.057 124.322 120.200 0.109 0.000 3.935 347 E HA 0.239 4.588 4.350 -0.002 0.000 0.226 347 E C -1.566 175.079 176.600 0.074 0.000 1.220 347 E CA -0.216 56.233 56.400 0.081 0.000 1.226 347 E CB -0.159 29.563 29.700 0.036 0.000 1.237 347 E HN 0.593 nan 8.360 nan 0.000 0.417 348 M N -0.810 118.888 119.600 0.163 0.000 2.575 348 M HA 0.684 5.163 4.480 -0.002 0.000 0.284 348 M C -0.401 176.048 176.300 0.248 0.000 1.253 348 M CA -1.092 54.299 55.300 0.152 0.000 0.861 348 M CB 1.997 34.689 32.600 0.152 0.000 1.733 348 M HN -0.017 nan 8.290 nan 0.000 0.462 349 S N 0.674 116.496 115.700 0.204 0.000 2.646 349 S HA 0.729 5.198 4.470 -0.002 0.000 0.276 349 S C 0.952 175.713 174.600 0.267 0.000 1.222 349 S CA -0.327 57.968 58.200 0.159 0.000 1.014 349 S CB 1.559 64.816 63.200 0.095 0.000 0.991 349 S HN 0.952 nan 8.310 nan 0.000 0.533 350 A N 1.850 124.763 122.820 0.154 0.000 1.940 350 A HA 0.069 4.388 4.320 -0.002 0.000 0.219 350 A C 2.338 180.023 177.584 0.167 0.000 1.176 350 A CA 1.879 54.046 52.037 0.217 0.000 0.631 350 A CB -1.642 17.402 19.000 0.073 0.000 0.814 350 A HN 1.357 nan 8.150 nan 0.000 0.446 351 A N -0.916 121.973 122.820 0.116 0.000 1.908 351 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 351 A C 2.029 179.696 177.584 0.138 0.000 1.181 351 A CA 2.239 54.334 52.037 0.096 0.000 0.627 351 A CB -0.858 18.189 19.000 0.078 0.000 0.818 351 A HN 0.793 nan 8.150 nan 0.000 0.445 352 H N -0.678 118.456 119.070 0.107 0.000 2.357 352 H HA -0.032 4.523 4.556 -0.002 0.000 0.301 352 H C 1.836 177.244 175.328 0.133 0.000 1.082 352 H CA 1.758 57.869 56.048 0.106 0.000 1.342 352 H CB -0.157 29.665 29.762 0.100 0.000 1.389 352 H HN 0.123 nan 8.280 nan 0.000 0.511 353 V N 0.837 120.857 119.914 0.177 0.000 2.261 353 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 353 V C 2.629 178.847 176.094 0.207 0.000 1.047 353 V CA 2.262 64.667 62.300 0.175 0.000 1.015 353 V CB -0.597 31.378 31.823 0.254 0.000 0.642 353 V HN 0.421 nan 8.190 nan 0.000 0.446 354 R N 0.047 120.664 120.500 0.194 0.000 2.127 354 R HA -0.176 4.163 4.340 -0.002 0.000 0.238 354 R C 2.205 178.608 176.300 0.172 0.000 1.134 354 R CA 1.602 57.837 56.100 0.225 0.000 0.975 354 R CB -0.376 29.991 30.300 0.112 0.000 0.865 354 R HN 0.517 nan 8.270 nan 0.000 0.447 355 A N 0.082 122.934 122.820 0.054 0.000 1.898 355 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 355 A C 2.410 179.964 177.584 -0.049 0.000 1.181 355 A CA 1.392 53.428 52.037 -0.002 0.000 0.620 355 A CB -0.758 18.207 19.000 -0.057 0.000 0.819 355 A HN 0.564 nan 8.150 nan 0.000 0.442 356 C N -2.174 117.047 119.300 -0.131 0.000 2.429 356 C HA -0.096 4.362 4.460 -0.002 0.000 0.277 356 C C 2.470 177.370 174.990 -0.151 0.000 1.262 356 C CA 0.907 59.813 59.018 -0.187 0.000 1.733 356 C CB -1.671 25.944 27.740 -0.208 0.000 2.010 356 C HN 0.695 nan 8.230 nan 0.000 0.483 357 Y N 0.824 121.063 120.300 -0.102 0.000 2.224 357 Y HA -0.235 4.314 4.550 -0.001 0.000 0.289 357 Y C 2.697 178.539 175.900 -0.097 0.000 1.146 357 Y CA 2.103 60.122 58.100 -0.135 0.000 1.182 357 Y CB -0.521 37.715 38.460 -0.373 0.000 0.983 357 Y HN 0.315 nan 8.280 nan 0.000 0.524 358 Q N 0.008 119.882 119.800 0.123 0.000 2.079 358 Q HA -0.143 4.196 4.340 -0.002 0.000 0.200 358 Q C 2.187 178.217 176.000 0.051 0.000 0.974 358 Q CA 1.186 57.058 55.803 0.116 0.000 0.840 358 Q CB -0.587 28.232 28.738 0.134 0.000 0.898 358 Q HN 0.415 nan 8.270 nan 0.000 0.430 359 L N 0.196 121.408 121.223 -0.018 0.000 1.989 359 L HA -0.118 4.221 4.340 -0.002 0.000 0.211 359 L C 2.259 179.074 176.870 -0.092 0.000 1.071 359 L CA 2.403 57.214 54.840 -0.049 0.000 0.749 359 L CB -1.488 40.468 42.059 -0.172 0.000 0.890 359 L HN 0.344 nan 8.230 nan 0.000 0.431 360 V N -0.465 119.293 119.914 -0.260 0.000 2.667 360 V HA -0.201 3.918 4.120 -0.002 0.000 0.252 360 V C 2.690 178.669 176.094 -0.193 0.000 1.065 360 V CA 1.873 63.961 62.300 -0.353 0.000 1.083 360 V CB -0.394 30.919 31.823 -0.850 0.000 0.692 360 V HN 0.546 nan 8.190 nan 0.000 0.468 361 K N 2.297 122.630 120.400 -0.111 0.000 2.020 361 K HA -0.217 4.102 4.320 -0.002 0.000 0.212 361 K C 1.906 178.483 176.600 -0.038 0.000 1.050 361 K CA 2.490 58.760 56.287 -0.029 0.000 0.929 361 K CB -0.516 32.026 32.500 0.071 0.000 0.714 361 K HN 0.840 nan 8.250 nan 0.000 0.443 362 E N -0.906 119.301 120.200 0.011 0.000 2.368 362 E HA -0.012 4.337 4.350 -0.002 0.000 0.188 362 E C -0.394 176.196 176.600 -0.016 0.000 1.061 362 E CA -0.249 56.145 56.400 -0.011 0.000 0.933 362 E CB -0.239 29.482 29.700 0.036 0.000 1.091 362 E HN 0.379 nan 8.360 nan 0.000 0.458 363 H N 0.715 119.715 119.070 -0.117 0.000 2.544 363 H HA 0.148 4.702 4.556 -0.002 0.000 0.342 363 H C -0.786 174.452 175.328 -0.149 0.000 1.185 363 H CA -0.782 55.199 56.048 -0.111 0.000 1.264 363 H CB 1.585 31.272 29.762 -0.124 0.000 1.607 363 H HN -0.005 nan 8.280 nan 0.000 0.550 364 D N 1.586 121.676 120.400 -0.516 0.000 2.489 364 D HA -0.002 4.637 4.640 -0.002 0.000 0.237 364 D C 0.767 177.042 176.300 -0.041 0.000 1.212 364 D CA 0.133 53.968 54.000 -0.274 0.000 1.058 364 D CB -0.006 40.591 40.800 -0.337 0.000 1.098 364 D HN 0.439 nan 8.370 nan 0.000 0.509 365 R N 1.740 122.193 120.500 -0.078 0.000 2.332 365 R HA -0.113 4.226 4.340 -0.002 0.000 0.239 365 R C 1.604 177.846 176.300 -0.096 0.000 1.160 365 R CA 0.576 56.626 56.100 -0.083 0.000 1.020 365 R CB -0.303 29.906 30.300 -0.151 0.000 0.859 365 R HN 0.392 nan 8.270 nan 0.000 0.478 366 V N -0.742 119.100 119.914 -0.119 0.000 2.167 366 V HA -0.343 3.776 4.120 -0.002 0.000 0.105 366 V C 0.923 176.926 176.094 -0.152 0.000 0.454 366 V CA 1.617 63.836 62.300 -0.136 0.000 1.344 366 V CB -1.386 30.377 31.823 -0.100 0.000 1.586 366 V HN 0.728 nan 8.190 nan 0.000 0.935 367 G N -1.083 107.615 108.800 -0.170 0.000 2.159 367 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.256 367 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.256 367 G C 0.314 175.120 174.900 -0.157 0.000 0.977 367 G CA 0.674 45.660 45.100 -0.191 0.000 0.652 367 G HN 0.744 nan 8.290 nan 0.000 0.531 368 R N -0.763 119.677 120.500 -0.101 0.000 2.509 368 R HA 0.531 4.870 4.340 -0.002 0.000 0.297 368 R C 0.752 177.080 176.300 0.048 0.000 0.951 368 R CA 0.456 56.541 56.100 -0.025 0.000 1.103 368 R CB 0.395 30.691 30.300 -0.007 0.000 1.283 368 R HN 0.502 nan 8.270 nan 0.000 0.534 369 M N -0.143 119.462 119.600 0.009 0.000 2.326 369 M HA 0.567 5.046 4.480 -0.002 0.000 0.306 369 M C -0.749 175.615 176.300 0.106 0.000 1.054 369 M CA -1.064 54.289 55.300 0.089 0.000 0.922 369 M CB 2.361 34.896 32.600 -0.108 0.000 1.632 369 M HN -0.084 nan 8.290 nan 0.000 0.436 370 A N 1.667 124.670 122.820 0.305 0.000 2.354 370 A HA 0.391 4.710 4.320 -0.002 0.000 0.269 370 A C -0.486 177.276 177.584 0.297 0.000 1.109 370 A CA -0.342 51.921 52.037 0.377 0.000 0.800 370 A CB 0.378 19.695 19.000 0.529 0.000 1.045 370 A HN 0.811 nan 8.150 nan 0.000 0.489 371 D N 0.676 121.250 120.400 0.290 0.000 2.399 371 D HA 0.430 5.068 4.640 -0.002 0.000 0.241 371 D C 0.427 176.843 176.300 0.192 0.000 1.133 371 D CA 1.021 55.148 54.000 0.212 0.000 0.890 371 D CB 0.680 41.645 40.800 0.273 0.000 1.201 371 D HN 0.681 nan 8.370 nan 0.000 0.432 372 T N -0.134 114.532 114.554 0.186 0.000 2.883 372 T HA 0.577 4.926 4.350 -0.002 0.000 0.296 372 T C -0.680 174.143 174.700 0.205 0.000 1.117 372 T CA -1.040 61.161 62.100 0.170 0.000 1.006 372 T CB 1.324 70.310 68.868 0.197 0.000 1.191 372 T HN 0.387 nan 8.240 nan 0.000 0.508 373 Q N 0.649 120.579 119.800 0.215 0.000 2.325 373 Q HA 0.388 4.727 4.340 -0.002 0.000 0.270 373 Q C -0.954 175.224 176.000 0.297 0.000 1.020 373 Q CA -0.536 55.411 55.803 0.240 0.000 0.785 373 Q CB 2.499 31.416 28.738 0.299 0.000 1.259 373 Q HN 0.735 nan 8.270 nan 0.000 0.452 374 E N 2.631 122.945 120.200 0.189 0.000 2.259 374 E HA 0.307 4.656 4.350 -0.002 0.000 0.281 374 E C -1.326 175.191 176.600 -0.138 0.000 1.027 374 E CA -0.223 56.172 56.400 -0.008 0.000 0.838 374 E CB 0.653 30.394 29.700 0.068 0.000 1.066 374 E HN 0.351 nan 8.360 nan 0.000 0.401 375 F N 2.651 122.424 119.950 -0.295 0.000 2.529 375 F HA 0.279 4.804 4.527 -0.002 0.000 0.320 375 F C 0.073 175.748 175.800 -0.208 0.000 1.118 375 F CA -0.843 57.066 58.000 -0.153 0.000 0.915 375 F CB 1.791 40.818 39.000 0.045 0.000 1.161 375 F HN 0.301 nan 8.300 nan 0.000 0.445 376 E N 2.092 122.234 120.200 -0.097 0.000 2.191 376 E HA 0.226 4.575 4.350 -0.002 0.000 0.278 376 E C -0.415 176.208 176.600 0.037 0.000 0.972 376 E CA -0.611 55.712 56.400 -0.128 0.000 0.804 376 E CB 1.064 30.480 29.700 -0.472 0.000 1.110 376 E HN 0.661 nan 8.360 nan 0.000 0.394 377 N N 1.461 120.213 118.700 0.087 0.000 2.705 377 N HA -0.262 4.477 4.740 -0.002 0.000 0.255 377 N C -0.819 174.783 175.510 0.153 0.000 1.008 377 N CA 0.037 53.157 53.050 0.117 0.000 0.742 377 N CB -1.127 37.425 38.487 0.109 0.000 0.906 377 N HN 0.354 nan 8.380 nan 0.000 0.541 378 F N 0.979 120.965 119.950 0.061 0.000 2.456 378 F HA 0.299 4.825 4.527 -0.001 0.000 0.358 378 F C 0.482 176.312 175.800 0.051 0.000 1.095 378 F CA -0.334 57.707 58.000 0.068 0.000 1.216 378 F CB 0.694 39.701 39.000 0.011 0.000 1.125 378 F HN -0.165 nan 8.300 nan 0.000 0.549 379 V N 7.444 127.243 119.914 -0.192 0.000 2.472 379 V HA 0.430 4.549 4.120 -0.002 0.000 0.290 379 V C -0.121 175.996 176.094 0.038 0.000 1.037 379 V CA -0.763 61.518 62.300 -0.032 0.000 0.908 379 V CB 1.496 33.296 31.823 -0.038 0.000 0.985 379 V HN 0.582 nan 8.190 nan 0.000 0.454 380 L N 3.118 124.386 121.223 0.074 0.000 2.370 380 L HA 0.602 4.940 4.340 -0.002 0.000 0.266 380 L C -0.564 176.330 176.870 0.040 0.000 1.002 380 L CA -0.859 54.033 54.840 0.087 0.000 0.818 380 L CB 2.493 44.513 42.059 -0.066 0.000 1.325 380 L HN 0.478 nan 8.230 nan 0.000 0.418 381 E N 1.517 121.750 120.200 0.056 0.000 2.105 381 E HA 0.145 4.494 4.350 -0.002 0.000 0.285 381 E C 0.512 177.087 176.600 -0.042 0.000 1.055 381 E CA -0.054 56.304 56.400 -0.071 0.000 0.843 381 E CB 1.049 30.561 29.700 -0.314 0.000 1.067 381 E HN 0.324 nan 8.360 nan 0.000 0.398 382 K N 2.512 122.890 120.400 -0.037 0.000 2.090 382 K HA -0.338 3.981 4.320 -0.002 0.000 0.218 382 K C 1.568 178.172 176.600 0.007 0.000 1.055 382 K CA 2.282 58.557 56.287 -0.019 0.000 0.941 382 K CB -0.175 32.308 32.500 -0.027 0.000 0.722 382 K HN 0.399 nan 8.250 nan 0.000 0.458 383 R N -0.086 120.396 120.500 -0.030 0.000 2.377 383 R HA -0.096 4.243 4.340 -0.002 0.000 0.207 383 R C 1.213 177.591 176.300 0.130 0.000 1.075 383 R CA 1.631 57.734 56.100 0.004 0.000 1.035 383 R CB -0.673 29.599 30.300 -0.047 0.000 0.857 383 R HN 0.514 nan 8.270 nan 0.000 0.475 384 H N -0.648 118.459 119.070 0.061 0.000 2.639 384 H HA 0.245 4.801 4.556 -0.000 0.000 0.267 384 H C -0.029 175.409 175.328 0.182 0.000 0.958 384 H CA -0.744 55.370 56.048 0.110 0.000 1.221 384 H CB 0.604 30.494 29.762 0.215 0.000 1.446 384 H HN 0.041 nan 8.280 nan 0.000 0.512 385 I N 2.839 123.558 120.570 0.248 0.000 2.496 385 I HA -0.028 4.141 4.170 -0.002 0.000 0.285 385 I C 0.947 177.105 176.117 0.068 0.000 1.080 385 I CA -0.098 61.277 61.300 0.125 0.000 1.404 385 I CB 0.674 38.652 38.000 -0.038 0.000 1.403 385 I HN 0.137 nan 8.210 nan 0.000 0.539 386 S N 8.404 124.137 115.700 0.056 0.000 2.562 386 S HA 0.217 4.685 4.470 -0.002 0.000 0.281 386 S C -1.238 173.367 174.600 0.008 0.000 1.333 386 S CA -0.883 57.336 58.200 0.031 0.000 1.052 386 S CB 0.874 64.094 63.200 0.033 0.000 0.884 386 S HN 0.548 nan 8.310 nan 0.000 0.506 387 P HA -0.225 nan 4.420 nan 0.000 0.217 387 P C 1.444 178.743 177.300 -0.001 0.000 1.151 387 P CA 2.028 65.129 63.100 0.001 0.000 0.849 387 P CB -0.262 31.441 31.700 0.005 0.000 0.787 388 A N -0.384 122.440 122.820 0.005 0.000 1.933 388 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 388 A C 2.238 179.822 177.584 0.001 0.000 1.175 388 A CA 1.545 53.587 52.037 0.008 0.000 0.628 388 A CB -1.478 17.532 19.000 0.018 0.000 0.814 388 A HN 0.211 nan 8.150 nan 0.000 0.444 389 L N -1.480 119.737 121.223 -0.010 0.000 2.131 389 L HA 0.036 4.375 4.340 -0.002 0.000 0.206 389 L C 2.222 179.048 176.870 -0.074 0.000 1.087 389 L CA 1.575 56.390 54.840 -0.041 0.000 0.767 389 L CB -0.499 41.517 42.059 -0.071 0.000 0.917 389 L HN 0.282 nan 8.230 nan 0.000 0.441 390 M N -0.520 119.040 119.600 -0.067 0.000 2.159 390 M HA -0.153 4.326 4.480 -0.002 0.000 0.263 390 M C 1.922 178.194 176.300 -0.046 0.000 1.063 390 M CA 1.436 56.693 55.300 -0.072 0.000 1.110 390 M CB -0.701 31.869 32.600 -0.050 0.000 1.374 390 M HN 0.285 nan 8.290 nan 0.000 0.411 391 E N -0.220 119.964 120.200 -0.026 0.000 2.285 391 E HA -0.042 4.307 4.350 -0.002 0.000 0.194 391 E C 2.075 178.671 176.600 -0.007 0.000 0.997 391 E CA 0.431 56.823 56.400 -0.013 0.000 0.845 391 E CB -0.327 29.371 29.700 -0.004 0.000 0.782 391 E HN 0.486 nan 8.360 nan 0.000 0.491 392 L N 0.211 121.429 121.223 -0.008 0.000 2.027 392 L HA -0.122 4.217 4.340 -0.002 0.000 0.206 392 L C 2.281 179.154 176.870 0.005 0.000 1.074 392 L CA 0.874 55.718 54.840 0.007 0.000 0.745 392 L CB -0.216 41.853 42.059 0.016 0.000 0.898 392 L HN 0.152 nan 8.230 nan 0.000 0.433 393 L N -0.713 120.498 121.223 -0.020 0.000 1.989 393 L HA -0.297 4.042 4.340 -0.002 0.000 0.211 393 L C 2.493 179.357 176.870 -0.010 0.000 1.071 393 L CA 0.918 55.745 54.840 -0.021 0.000 0.749 393 L CB -0.642 41.370 42.059 -0.078 0.000 0.890 393 L HN 0.279 nan 8.230 nan 0.000 0.431 394 L N -0.269 120.943 121.223 -0.018 0.000 2.187 394 L HA -0.240 4.099 4.340 -0.002 0.000 0.213 394 L C 2.454 179.324 176.870 -0.000 0.000 1.100 394 L CA 1.728 56.561 54.840 -0.010 0.000 0.765 394 L CB -1.131 40.919 42.059 -0.013 0.000 0.904 394 L HN 0.484 nan 8.230 nan 0.000 0.437 395 Q N -1.171 118.632 119.800 0.005 0.000 2.297 395 Q HA -0.134 4.205 4.340 -0.002 0.000 0.203 395 Q C 1.652 177.665 176.000 0.021 0.000 0.931 395 Q CA 0.709 56.520 55.803 0.012 0.000 0.885 395 Q CB 0.545 29.291 28.738 0.014 0.000 0.991 395 Q HN 0.248 nan 8.270 nan 0.000 0.498 396 E N -1.069 119.148 120.200 0.028 0.000 2.413 396 E HA 0.221 4.570 4.350 -0.002 0.000 0.203 396 E C -0.099 176.530 176.600 0.048 0.000 0.957 396 E CA 0.631 57.058 56.400 0.045 0.000 0.950 396 E CB 1.079 30.814 29.700 0.059 0.000 0.957 396 E HN 0.276 nan 8.360 nan 0.000 0.497 397 A N -0.515 122.327 122.820 0.036 0.000 2.594 397 A HA 0.634 4.953 4.320 -0.002 0.000 0.292 397 A C 1.494 179.090 177.584 0.020 0.000 1.026 397 A CA 0.456 52.515 52.037 0.037 0.000 0.983 397 A CB -0.079 18.952 19.000 0.052 0.000 1.233 397 A HN 0.154 nan 8.150 nan 0.000 0.519 398 A N 0.860 123.687 122.820 0.011 0.000 1.940 398 A HA -0.257 4.062 4.320 -0.002 0.000 0.221 398 A C 1.730 179.316 177.584 0.003 0.000 1.190 398 A CA 2.116 54.156 52.037 0.004 0.000 0.647 398 A CB -0.450 18.550 19.000 0.001 0.000 0.821 398 A HN 0.637 nan 8.150 nan 0.000 0.457 399 E N -0.529 119.672 120.200 0.002 0.000 2.204 399 E HA -0.150 4.199 4.350 -0.002 0.000 0.195 399 E C 1.343 177.947 176.600 0.007 0.000 0.990 399 E CA 1.165 57.564 56.400 -0.001 0.000 0.821 399 E CB -0.100 29.595 29.700 -0.009 0.000 0.750 399 E HN 0.609 nan 8.360 nan 0.000 0.477 400 K N 0.546 120.955 120.400 0.016 0.000 2.387 400 K HA 0.125 4.443 4.320 -0.002 0.000 0.198 400 K C 0.152 176.768 176.600 0.028 0.000 1.022 400 K CA -0.062 56.241 56.287 0.027 0.000 1.128 400 K CB 0.161 32.687 32.500 0.043 0.000 0.853 400 K HN 0.100 nan 8.250 nan 0.000 0.523 401 I N -1.958 118.622 120.570 0.017 0.000 2.582 401 I HA 0.311 4.480 4.170 -0.002 0.000 0.292 401 I C -0.634 175.488 176.117 0.007 0.000 1.066 401 I CA -0.546 60.761 61.300 0.012 0.000 1.053 401 I CB 2.248 40.247 38.000 -0.002 0.000 1.241 401 I HN -0.081 nan 8.210 nan 0.000 0.421 402 T N 1.228 115.788 114.554 0.010 0.000 2.863 402 T HA 0.500 4.848 4.350 -0.002 0.000 0.285 402 T C -0.589 174.112 174.700 0.003 0.000 1.009 402 T CA -0.670 61.434 62.100 0.007 0.000 0.989 402 T CB 1.517 70.392 68.868 0.011 0.000 1.004 402 T HN 0.740 nan 8.240 nan 0.000 0.455 403 D N 1.535 121.934 120.400 -0.001 0.000 2.304 403 D HA 0.325 4.964 4.640 -0.002 0.000 0.247 403 D C -0.098 176.201 176.300 -0.001 0.000 1.089 403 D CA -0.519 53.478 54.000 -0.004 0.000 0.910 403 D CB 0.903 41.699 40.800 -0.006 0.000 1.199 403 D HN 0.625 nan 8.370 nan 0.000 0.426 404 L N 2.841 124.062 121.223 -0.003 0.000 3.132 404 L HA 0.261 4.600 4.340 -0.002 0.000 0.333 404 L C 1.163 178.030 176.870 -0.005 0.000 1.293 404 L CA -0.207 54.633 54.840 -0.001 0.000 0.809 404 L CB 0.346 42.407 42.059 0.004 0.000 1.244 404 L HN 0.732 nan 8.230 nan 0.000 0.586 405 G N 1.020 109.815 108.800 -0.008 0.000 2.595 405 G HA2 -0.398 3.560 3.960 -0.002 0.000 0.297 405 G HA3 -0.398 3.560 3.960 -0.002 0.000 0.297 405 G C 0.683 175.574 174.900 -0.016 0.000 1.181 405 G CA 0.704 45.797 45.100 -0.010 0.000 0.963 405 G HN 0.355 nan 8.290 nan 0.000 0.541 406 E N 2.411 122.599 120.200 -0.019 0.000 2.401 406 E HA 0.157 4.506 4.350 -0.002 0.000 0.199 406 E C 1.395 177.974 176.600 -0.035 0.000 1.023 406 E CA 1.780 58.162 56.400 -0.030 0.000 0.859 406 E CB -0.047 29.632 29.700 -0.034 0.000 0.780 406 E HN 0.771 nan 8.360 nan 0.000 0.523 407 Q N -0.287 119.499 119.800 -0.024 0.000 2.416 407 Q HA 0.553 4.892 4.340 -0.002 0.000 0.281 407 Q C -0.452 175.540 176.000 -0.013 0.000 1.067 407 Q CA -0.891 54.899 55.803 -0.021 0.000 0.809 407 Q CB 1.827 30.555 28.738 -0.016 0.000 1.418 407 Q HN 0.099 nan 8.270 nan 0.000 0.411 408 I N -1.876 118.687 120.570 -0.013 0.000 2.910 408 I HA 0.832 5.001 4.170 -0.002 0.000 0.310 408 I C -0.897 175.226 176.117 0.010 0.000 1.043 408 I CA -1.477 59.817 61.300 -0.009 0.000 1.053 408 I CB 2.136 40.120 38.000 -0.028 0.000 1.242 408 I HN 0.413 nan 8.210 nan 0.000 0.452 409 V N 4.942 124.867 119.914 0.019 0.000 2.407 409 V HA 0.448 4.566 4.120 -0.002 0.000 0.291 409 V C -0.026 176.100 176.094 0.054 0.000 1.018 409 V CA -0.373 61.953 62.300 0.044 0.000 0.842 409 V CB 1.297 33.146 31.823 0.042 0.000 0.996 409 V HN 0.530 nan 8.190 nan 0.000 0.426 410 I N 4.456 125.080 120.570 0.089 0.000 2.342 410 I HA 0.412 4.581 4.170 -0.002 0.000 0.291 410 I C 1.488 177.662 176.117 0.095 0.000 1.010 410 I CA -0.330 61.020 61.300 0.083 0.000 1.308 410 I CB 1.380 39.438 38.000 0.097 0.000 1.400 410 I HN 0.652 nan 8.210 nan 0.000 0.488 411 R N 4.457 125.001 120.500 0.073 0.000 2.070 411 R HA -0.080 4.259 4.340 -0.002 0.000 0.233 411 R C 0.654 177.011 176.300 0.095 0.000 1.137 411 R CA 1.359 57.505 56.100 0.076 0.000 0.945 411 R CB 0.169 30.505 30.300 0.060 0.000 0.845 411 R HN 0.643 nan 8.270 nan 0.000 0.430 412 H N 0.166 119.206 119.070 -0.050 0.000 2.806 412 H HA 0.442 4.996 4.556 -0.002 0.000 0.367 412 H C -1.417 173.789 175.328 -0.203 0.000 1.136 412 H CA -0.612 55.355 56.048 -0.136 0.000 1.178 412 H CB 1.416 31.082 29.762 -0.161 0.000 1.718 412 H HN 0.209 nan 8.280 nan 0.000 0.540 413 L N 2.012 122.685 121.223 -0.917 0.000 2.869 413 L HA 0.451 4.790 4.340 -0.002 0.000 0.265 413 L C -2.295 174.020 176.870 -0.925 0.000 1.011 413 L CA -0.854 53.526 54.840 -0.767 0.000 0.913 413 L CB 2.270 44.114 42.059 -0.358 0.000 1.490 413 L HN 0.455 nan 8.230 nan 0.000 0.410 414 Y N 1.280 121.335 120.300 -0.408 0.000 2.468 414 Y HA 0.748 5.298 4.550 -0.001 0.000 0.342 414 Y C 0.024 175.702 175.900 -0.371 0.000 1.021 414 Y CA -0.707 57.197 58.100 -0.326 0.000 1.079 414 Y CB 2.127 40.376 38.460 -0.351 0.000 1.226 414 Y HN 0.394 nan 8.280 nan 0.000 0.460 415 I N 2.604 123.093 120.570 -0.134 0.000 2.498 415 I HA 0.473 4.642 4.170 -0.002 0.000 0.290 415 I C -0.921 175.044 176.117 -0.253 0.000 1.032 415 I CA -0.680 60.376 61.300 -0.407 0.000 1.073 415 I CB 2.109 39.797 38.000 -0.520 0.000 1.251 415 I HN 0.734 nan 8.210 nan 0.000 0.426 416 E N 4.528 124.509 120.200 -0.364 0.000 2.430 416 E HA 0.526 4.875 4.350 -0.002 0.000 0.279 416 E C -0.871 175.473 176.600 -0.428 0.000 1.003 416 E CA -1.269 54.951 56.400 -0.300 0.000 0.801 416 E CB 1.328 30.911 29.700 -0.196 0.000 1.313 416 E HN 0.308 nan 8.360 nan 0.000 0.459 417 R N 1.370 121.565 120.500 -0.508 0.000 2.523 417 R HA -0.006 4.333 4.340 -0.002 0.000 0.281 417 R C -0.350 175.649 176.300 -0.500 0.000 0.969 417 R CA 0.381 56.070 56.100 -0.685 0.000 1.093 417 R CB 0.270 29.718 30.300 -1.420 0.000 0.917 417 R HN 0.620 nan 8.270 nan 0.000 0.408 418 R N 4.765 125.009 120.500 -0.425 0.000 2.234 418 R HA 0.289 4.628 4.340 -0.002 0.000 0.324 418 R C -0.492 175.686 176.300 -0.203 0.000 1.054 418 R CA -0.120 55.804 56.100 -0.294 0.000 0.912 418 R CB 0.530 30.680 30.300 -0.249 0.000 1.030 418 R HN 0.629 nan 8.270 nan 0.000 0.455 419 M N 3.014 122.540 119.600 -0.124 0.000 2.819 419 M HA 0.370 4.849 4.480 -0.002 0.000 0.300 419 M C -0.929 175.374 176.300 0.004 0.000 1.237 419 M CA -1.256 54.028 55.300 -0.027 0.000 0.813 419 M CB 1.989 34.635 32.600 0.076 0.000 1.755 419 M HN 0.354 nan 8.290 nan 0.000 0.484 420 V N 1.993 121.925 119.914 0.030 0.000 2.394 420 V HA 0.449 4.568 4.120 -0.002 0.000 0.282 420 V C -2.471 173.705 176.094 0.135 0.000 1.031 420 V CA -2.184 60.167 62.300 0.085 0.000 0.881 420 V CB 1.406 33.317 31.823 0.147 0.000 0.982 420 V HN 0.501 nan 8.190 nan 0.000 0.451 421 P HA -0.026 nan 4.420 nan 0.000 0.258 421 P C 0.960 178.388 177.300 0.213 0.000 1.172 421 P CA 0.350 63.596 63.100 0.244 0.000 0.762 421 P CB 0.400 32.229 31.700 0.215 0.000 0.764 422 L N 4.607 125.948 121.223 0.197 0.000 2.263 422 L HA -0.207 4.132 4.340 -0.002 0.000 0.216 422 L C 1.577 178.518 176.870 0.120 0.000 1.111 422 L CA 2.083 57.011 54.840 0.146 0.000 0.773 422 L CB -0.520 41.607 42.059 0.113 0.000 0.906 422 L HN 0.463 nan 8.230 nan 0.000 0.439 423 N N 0.334 119.141 118.700 0.179 0.000 2.396 423 N HA -0.195 4.544 4.740 -0.002 0.000 0.180 423 N C 1.729 177.317 175.510 0.131 0.000 1.028 423 N CA 1.193 54.345 53.050 0.171 0.000 0.893 423 N CB -0.447 38.179 38.487 0.231 0.000 0.967 423 N HN 0.457 nan 8.380 nan 0.000 0.440 424 I N -1.007 119.659 120.570 0.159 0.000 2.480 424 I HA -0.057 4.112 4.170 -0.002 0.000 0.251 424 I C 2.112 178.324 176.117 0.158 0.000 1.124 424 I CA 0.398 61.783 61.300 0.142 0.000 1.444 424 I CB -0.204 37.886 38.000 0.150 0.000 1.098 424 I HN 0.039 nan 8.210 nan 0.000 0.428 425 W N 1.593 122.889 121.300 -0.007 0.000 2.335 425 W HA -0.176 4.483 4.660 -0.002 0.000 0.311 425 W C 2.228 178.709 176.519 -0.063 0.000 1.213 425 W CA 1.437 58.766 57.345 -0.026 0.000 1.274 425 W CB -0.411 29.035 29.460 -0.024 0.000 1.148 425 W HN -0.001 nan 8.180 nan 0.000 0.498 426 L N 0.244 121.514 121.223 0.079 0.000 2.450 426 L HA -0.151 4.188 4.340 -0.002 0.000 0.224 426 L C 1.771 178.589 176.870 -0.086 0.000 1.149 426 L CA 1.110 55.904 54.840 -0.077 0.000 0.816 426 L CB -0.597 41.317 42.059 -0.241 0.000 0.932 426 L HN -0.073 nan 8.230 nan 0.000 0.449 427 E N -0.688 119.479 120.200 -0.056 0.000 2.473 427 E HA -0.031 4.318 4.350 -0.002 0.000 0.204 427 E C 1.841 178.388 176.600 -0.088 0.000 0.994 427 E CA 0.314 56.685 56.400 -0.047 0.000 0.945 427 E CB 0.393 30.093 29.700 0.001 0.000 0.990 427 E HN 0.404 nan 8.360 nan 0.000 0.493 428 Q N -1.053 118.652 119.800 -0.157 0.000 2.394 428 Q HA 0.208 4.547 4.340 -0.002 0.000 0.218 428 Q C 0.155 175.971 176.000 -0.307 0.000 0.907 428 Q CA 0.135 55.812 55.803 -0.210 0.000 0.919 428 Q CB 1.128 29.724 28.738 -0.237 0.000 1.051 428 Q HN 0.024 nan 8.270 nan 0.000 0.538 429 V N 0.908 120.553 119.914 -0.449 0.000 2.904 429 V HA 0.224 4.343 4.120 -0.002 0.000 0.305 429 V C -0.352 175.581 176.094 -0.268 0.000 1.067 429 V CA -0.082 61.923 62.300 -0.491 0.000 1.044 429 V CB 1.727 33.021 31.823 -0.881 0.000 1.050 429 V HN 0.159 nan 8.190 nan 0.000 0.475 430 E N 0.375 120.449 120.200 -0.211 0.000 2.430 430 E HA 0.588 4.937 4.350 -0.002 0.000 0.279 430 E C 0.119 176.666 176.600 -0.088 0.000 1.003 430 E CA 0.452 56.779 56.400 -0.122 0.000 0.801 430 E CB 1.742 31.384 29.700 -0.096 0.000 1.313 430 E HN 0.966 nan 8.360 nan 0.000 0.459 431 G N 1.815 110.583 108.800 -0.054 0.000 2.591 431 G HA2 -0.458 3.501 3.960 -0.002 0.000 0.298 431 G HA3 -0.458 3.501 3.960 -0.002 0.000 0.298 431 G C 0.958 175.845 174.900 -0.022 0.000 1.195 431 G CA 1.030 46.110 45.100 -0.033 0.000 0.989 431 G HN 0.596 nan 8.290 nan 0.000 0.551 432 Q N -0.340 119.452 119.800 -0.014 0.000 2.084 432 Q HA -0.047 4.292 4.340 -0.002 0.000 0.202 432 Q C 2.707 178.717 176.000 0.017 0.000 0.978 432 Q CA 2.814 58.619 55.803 0.004 0.000 0.844 432 Q CB -0.504 28.240 28.738 0.010 0.000 0.898 432 Q HN 0.741 nan 8.270 nan 0.000 0.426 433 Q N -0.969 118.829 119.800 -0.004 0.000 2.181 433 Q HA -0.159 4.180 4.340 -0.002 0.000 0.205 433 Q C 1.746 177.755 176.000 0.014 0.000 0.980 433 Q CA 1.324 57.129 55.803 0.004 0.000 0.862 433 Q CB -0.113 28.558 28.738 -0.112 0.000 0.905 433 Q HN 0.429 nan 8.270 nan 0.000 0.429 434 L N 0.122 121.324 121.223 -0.034 0.000 2.131 434 L HA -0.058 4.280 4.340 -0.002 0.000 0.206 434 L C 1.950 178.841 176.870 0.035 0.000 1.087 434 L CA 1.519 56.349 54.840 -0.016 0.000 0.767 434 L CB -0.192 41.838 42.059 -0.049 0.000 0.917 434 L HN 0.024 nan 8.230 nan 0.000 0.441 435 R N -0.332 120.184 120.500 0.027 0.000 2.081 435 R HA -0.139 4.199 4.340 -0.002 0.000 0.235 435 R C 1.852 178.182 176.300 0.049 0.000 1.131 435 R CA 1.523 57.638 56.100 0.026 0.000 0.960 435 R CB -0.484 29.824 30.300 0.013 0.000 0.856 435 R HN 0.407 nan 8.270 nan 0.000 0.436 436 D N 0.426 120.875 120.400 0.081 0.000 2.178 436 D HA -0.124 4.515 4.640 -0.002 0.000 0.201 436 D C 1.717 178.096 176.300 0.132 0.000 0.980 436 D CA 1.397 55.461 54.000 0.105 0.000 0.842 436 D CB -0.078 40.804 40.800 0.137 0.000 0.948 436 D HN 0.267 nan 8.370 nan 0.000 0.472 437 A N 0.874 123.815 122.820 0.202 0.000 1.897 437 A HA -0.098 4.221 4.320 -0.002 0.000 0.215 437 A C 2.151 179.789 177.584 0.091 0.000 1.181 437 A CA 0.636 52.796 52.037 0.205 0.000 0.620 437 A CB -0.305 18.936 19.000 0.403 0.000 0.821 437 A HN 0.087 nan 8.150 nan 0.000 0.443 438 I N 0.182 120.783 120.570 0.050 0.000 2.252 438 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 438 I C 2.389 178.528 176.117 0.036 0.000 1.102 438 I CA 1.702 63.000 61.300 -0.003 0.000 1.385 438 I CB -1.406 36.558 38.000 -0.061 0.000 1.064 438 I HN 0.589 nan 8.210 nan 0.000 0.414 439 E N 1.119 121.370 120.200 0.085 0.000 2.017 439 E HA -0.298 4.051 4.350 -0.002 0.000 0.193 439 E C 2.082 178.762 176.600 0.134 0.000 0.997 439 E CA 1.605 58.128 56.400 0.206 0.000 0.804 439 E CB 0.027 29.766 29.700 0.065 0.000 0.757 439 E HN 0.253 nan 8.360 nan 0.000 0.448 440 E N -0.089 120.143 120.200 0.053 0.000 2.130 440 E HA -0.242 4.107 4.350 -0.002 0.000 0.196 440 E C 1.804 178.376 176.600 -0.045 0.000 0.998 440 E CA 1.626 58.028 56.400 0.004 0.000 0.806 440 E CB -0.549 29.155 29.700 0.006 0.000 0.738 440 E HN 0.545 nan 8.360 nan 0.000 0.459 441 Y N -0.499 119.700 120.300 -0.168 0.000 2.133 441 Y HA -0.062 4.487 4.550 -0.002 0.000 0.287 441 Y C 2.178 177.859 175.900 -0.365 0.000 1.134 441 Y CA 2.041 59.984 58.100 -0.262 0.000 1.133 441 Y CB -0.671 37.651 38.460 -0.229 0.000 0.987 441 Y HN 0.095 nan 8.280 nan 0.000 0.502 442 G N 0.593 108.916 108.800 -0.796 0.000 2.440 442 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.218 442 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.218 442 G C 1.389 175.768 174.900 -0.868 0.000 1.154 442 G CA 1.133 45.345 45.100 -1.480 0.000 0.767 442 G HN 0.420 nan 8.290 nan 0.000 0.552 443 N N 1.211 119.648 118.700 -0.438 0.000 2.381 443 N HA -0.027 4.712 4.740 -0.002 0.000 0.182 443 N C 2.396 177.789 175.510 -0.196 0.000 1.025 443 N CA 1.026 53.968 53.050 -0.179 0.000 0.888 443 N CB -0.328 38.127 38.487 -0.053 0.000 0.965 443 N HN 0.347 nan 8.380 nan 0.000 0.438 444 A N 1.659 124.330 122.820 -0.248 0.000 1.855 444 A HA -0.081 4.238 4.320 -0.002 0.000 0.215 444 A C 2.111 179.599 177.584 -0.160 0.000 1.191 444 A CA 0.850 52.798 52.037 -0.148 0.000 0.613 444 A CB -0.406 18.555 19.000 -0.065 0.000 0.829 444 A HN 0.063 nan 8.150 nan 0.000 0.442 445 I N -0.002 120.386 120.570 -0.303 0.000 2.163 445 I HA -0.233 3.936 4.170 -0.002 0.000 0.243 445 I C 2.586 178.620 176.117 -0.137 0.000 1.085 445 I CA 1.555 62.731 61.300 -0.207 0.000 1.347 445 I CB -1.426 36.412 38.000 -0.270 0.000 1.044 445 I HN 0.360 nan 8.210 nan 0.000 0.408 446 R N 0.392 120.782 120.500 -0.184 0.000 2.080 446 R HA -0.210 4.129 4.340 -0.002 0.000 0.236 446 R C 2.250 178.487 176.300 -0.104 0.000 1.137 446 R CA 1.595 57.617 56.100 -0.130 0.000 0.943 446 R CB -0.386 29.862 30.300 -0.086 0.000 0.846 446 R HN 0.553 nan 8.270 nan 0.000 0.431 447 Q N 0.374 120.113 119.800 -0.101 0.000 2.119 447 Q HA -0.106 4.233 4.340 -0.002 0.000 0.201 447 Q C 2.310 178.265 176.000 -0.075 0.000 0.972 447 Q CA 1.044 56.791 55.803 -0.093 0.000 0.847 447 Q CB -0.094 28.583 28.738 -0.102 0.000 0.903 447 Q HN 0.371 nan 8.270 nan 0.000 0.433 448 L N 0.447 121.626 121.223 -0.074 0.000 2.017 448 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 448 L C 2.593 179.456 176.870 -0.011 0.000 1.073 448 L CA 1.032 55.829 54.840 -0.072 0.000 0.745 448 L CB -0.675 41.299 42.059 -0.143 0.000 0.894 448 L HN 0.216 nan 8.230 nan 0.000 0.432 449 A N 0.206 123.042 122.820 0.027 0.000 1.851 449 A HA -0.252 4.067 4.320 -0.002 0.000 0.216 449 A C 2.439 180.040 177.584 0.029 0.000 1.195 449 A CA 1.967 54.070 52.037 0.111 0.000 0.622 449 A CB -0.974 18.032 19.000 0.011 0.000 0.831 449 A HN 0.415 nan 8.150 nan 0.000 0.444 450 A N -1.010 121.782 122.820 -0.046 0.000 2.186 450 A HA 0.277 4.596 4.320 -0.002 0.000 0.219 450 A C 1.714 179.284 177.584 -0.024 0.000 1.159 450 A CA 1.632 53.639 52.037 -0.050 0.000 0.680 450 A CB -0.633 18.325 19.000 -0.070 0.000 0.787 450 A HN 1.257 nan 8.150 nan 0.000 0.467 451 A N -1.010 121.817 122.820 0.010 0.000 2.713 451 A HA 0.462 4.781 4.320 -0.002 0.000 0.296 451 A C 0.638 178.324 177.584 0.170 0.000 1.255 451 A CA 0.241 52.315 52.037 0.061 0.000 0.955 451 A CB -0.638 18.408 19.000 0.076 0.000 1.149 451 A HN 0.564 nan 8.150 nan 0.000 0.538 452 N N -0.462 118.318 118.700 0.134 0.000 2.741 452 N HA -0.145 4.594 4.740 -0.002 0.000 0.251 452 N C -0.619 175.016 175.510 0.207 0.000 1.112 452 N CA 0.972 54.140 53.050 0.196 0.000 0.750 452 N CB -1.149 37.469 38.487 0.220 0.000 1.119 452 N HN 0.368 nan 8.380 nan 0.000 0.561 453 I N 1.095 121.721 120.570 0.095 0.000 2.389 453 I HA 0.322 4.491 4.170 -0.002 0.000 0.288 453 I C -0.209 175.953 176.117 0.076 0.000 0.999 453 I CA -0.636 60.645 61.300 -0.032 0.000 1.129 453 I CB 0.662 38.520 38.000 -0.236 0.000 1.288 453 I HN 0.049 nan 8.210 nan 0.000 0.444 454 F N 9.303 129.212 119.950 -0.068 0.000 2.388 454 F HA 0.596 5.122 4.527 -0.002 0.000 0.358 454 F C -2.329 173.354 175.800 -0.196 0.000 1.122 454 F CA -2.732 55.244 58.000 -0.040 0.000 1.056 454 F CB 1.337 40.341 39.000 0.008 0.000 1.155 454 F HN 0.240 nan 8.300 nan 0.000 0.461 455 P HA 0.150 nan 4.420 nan 0.000 0.268 455 P C 0.443 177.190 177.300 -0.922 0.000 1.205 455 P CA 0.354 62.840 63.100 -1.024 0.000 0.771 455 P CB 1.022 32.023 31.700 -1.165 0.000 0.858 456 G N 1.929 110.490 108.800 -0.398 0.000 2.404 456 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.213 456 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.213 456 G C 0.050 174.783 174.900 -0.279 0.000 1.189 456 G CA 0.572 45.528 45.100 -0.240 0.000 0.796 456 G HN 0.505 nan 8.290 nan 0.000 0.532 457 D N -0.191 120.081 120.400 -0.214 0.000 2.440 457 D HA 0.397 5.036 4.640 -0.002 0.000 0.239 457 D C 0.773 176.974 176.300 -0.164 0.000 1.084 457 D CA -0.446 53.421 54.000 -0.221 0.000 0.843 457 D CB 1.395 42.105 40.800 -0.151 0.000 1.097 457 D HN 0.036 nan 8.370 nan 0.000 0.531 458 M N 3.031 122.476 119.600 -0.258 0.000 2.563 458 M HA 0.175 4.654 4.480 -0.002 0.000 0.231 458 M C 0.558 176.900 176.300 0.070 0.000 1.136 458 M CA -0.009 55.283 55.300 -0.013 0.000 1.026 458 M CB 0.236 32.688 32.600 -0.246 0.000 1.597 458 M HN 0.183 nan 8.290 nan 0.000 0.495 459 L N 0.577 121.726 121.223 -0.123 0.000 2.499 459 L HA 0.013 4.352 4.340 -0.002 0.000 0.273 459 L C 1.033 177.922 176.870 0.031 0.000 1.195 459 L CA 0.007 54.704 54.840 -0.238 0.000 0.882 459 L CB 0.230 42.145 42.059 -0.240 0.000 1.133 459 L HN 0.274 nan 8.230 nan 0.000 0.483 460 F N 1.753 121.714 119.950 0.018 0.000 2.135 460 F HA -0.369 4.157 4.527 -0.002 0.000 0.300 460 F C 2.320 178.200 175.800 0.132 0.000 1.074 460 F CA 1.538 59.540 58.000 0.002 0.000 1.262 460 F CB -0.359 38.586 39.000 -0.092 0.000 1.013 460 F HN 0.595 nan 8.300 nan 0.000 0.489 461 K N -0.025 120.529 120.400 0.257 0.000 2.442 461 K HA -0.151 4.168 4.320 -0.002 0.000 0.199 461 K C 0.700 177.357 176.600 0.095 0.000 1.044 461 K CA 1.590 57.988 56.287 0.184 0.000 0.941 461 K CB -0.387 32.191 32.500 0.129 0.000 0.759 461 K HN 0.237 nan 8.250 nan 0.000 0.472 462 N N -0.116 118.572 118.700 -0.020 0.000 2.270 462 N HA 0.157 4.895 4.740 -0.002 0.000 0.198 462 N C -0.960 173.752 175.510 -1.331 0.000 1.117 462 N CA 0.194 52.917 53.050 -0.545 0.000 0.845 462 N CB 0.222 38.495 38.487 -0.357 0.000 0.980 462 N HN 0.069 nan 8.380 nan 0.000 0.486 463 F N -0.378 119.148 119.950 -0.707 0.000 2.598 463 F HA 0.699 5.225 4.527 -0.002 0.000 0.327 463 F C 0.941 176.541 175.800 -0.332 0.000 1.057 463 F CA -1.067 56.623 58.000 -0.517 0.000 0.957 463 F CB 1.712 40.728 39.000 0.027 0.000 1.278 463 F HN -0.229 nan 8.300 nan 0.000 0.484 464 G N 0.114 108.986 108.800 0.121 0.000 2.563 464 G HA2 0.616 4.575 3.960 -0.002 0.000 0.302 464 G HA3 0.616 4.575 3.960 -0.002 0.000 0.302 464 G C -2.122 172.827 174.900 0.082 0.000 1.301 464 G CA -0.821 44.427 45.100 0.247 0.000 0.965 464 G HN 0.459 nan 8.290 nan 0.000 0.480 465 V N 1.390 121.266 119.914 -0.064 0.000 2.398 465 V HA 0.546 4.665 4.120 -0.002 0.000 0.286 465 V C 0.918 176.895 176.094 -0.196 0.000 1.026 465 V CA -0.519 61.593 62.300 -0.313 0.000 0.868 465 V CB 1.028 32.307 31.823 -0.906 0.000 0.982 465 V HN 1.077 nan 8.190 nan 0.000 0.443 466 T N 2.345 116.830 114.554 -0.115 0.000 2.770 466 T HA 0.313 4.662 4.350 -0.002 0.000 0.281 466 T C 1.203 175.865 174.700 -0.062 0.000 0.981 466 T CA -0.391 61.711 62.100 0.005 0.000 0.955 466 T CB 0.804 69.754 68.868 0.137 0.000 1.060 466 T HN 0.478 nan 8.240 nan 0.000 0.531 467 R N -0.396 120.075 120.500 -0.049 0.000 2.139 467 R HA -0.082 4.257 4.340 -0.002 0.000 0.243 467 R C 1.982 178.153 176.300 -0.215 0.000 1.145 467 R CA 1.537 57.547 56.100 -0.151 0.000 0.976 467 R CB -0.433 29.717 30.300 -0.250 0.000 0.866 467 R HN 0.640 nan 8.270 nan 0.000 0.449 468 H N -1.274 117.804 119.070 0.013 0.000 2.526 468 H HA 0.221 4.776 4.556 -0.002 0.000 0.274 468 H C 0.985 176.295 175.328 -0.031 0.000 0.999 468 H CA 0.750 56.803 56.048 0.008 0.000 1.157 468 H CB 0.677 30.446 29.762 0.011 0.000 1.407 468 H HN 0.428 nan 8.280 nan 0.000 0.568 469 G N 1.706 110.480 108.800 -0.044 0.000 2.147 469 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.244 469 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.244 469 G C 0.211 174.981 174.900 -0.216 0.000 1.005 469 G CA -0.139 44.820 45.100 -0.234 0.000 0.713 469 G HN 0.331 nan 8.290 nan 0.000 0.515 470 R N -0.762 119.666 120.500 -0.119 0.000 2.457 470 R HA 0.564 4.903 4.340 -0.002 0.000 0.284 470 R C 0.001 176.247 176.300 -0.091 0.000 1.024 470 R CA -0.713 55.339 56.100 -0.081 0.000 1.025 470 R CB 1.774 32.048 30.300 -0.043 0.000 1.063 470 R HN 0.074 nan 8.270 nan 0.000 0.493 471 V N 3.202 123.094 119.914 -0.037 0.000 2.370 471 V HA 0.294 4.413 4.120 -0.002 0.000 0.279 471 V C -0.130 176.044 176.094 0.134 0.000 1.029 471 V CA -0.559 61.774 62.300 0.054 0.000 0.870 471 V CB 1.545 33.420 31.823 0.087 0.000 0.984 471 V HN 0.429 nan 8.190 nan 0.000 0.451 472 V N 5.383 125.412 119.914 0.192 0.000 2.588 472 V HA 0.439 4.558 4.120 -0.002 0.000 0.304 472 V C -0.537 175.674 176.094 0.195 0.000 1.042 472 V CA -0.710 61.701 62.300 0.184 0.000 0.877 472 V CB 1.980 33.879 31.823 0.127 0.000 0.996 472 V HN 0.707 nan 8.190 nan 0.000 0.425 473 F N 5.498 125.413 119.950 -0.058 0.000 2.443 473 F HA 0.423 4.950 4.527 -0.001 0.000 0.353 473 F C 0.609 176.287 175.800 -0.203 0.000 1.101 473 F CA -0.355 57.355 58.000 -0.483 0.000 1.226 473 F CB 0.746 39.461 39.000 -0.475 0.000 1.140 473 F HN 0.648 nan 8.300 nan 0.000 0.557 474 Y N 0.838 120.446 120.300 -1.153 0.000 2.666 474 Y HA 0.332 4.881 4.550 -0.001 0.000 0.260 474 Y C 0.014 174.988 175.900 -1.544 0.000 1.089 474 Y CA -0.752 56.648 58.100 -1.166 0.000 1.246 474 Y CB -0.044 38.011 38.460 -0.675 0.000 1.353 474 Y HN 0.376 nan 8.280 nan 0.000 0.558 475 D N 1.363 120.898 120.400 -1.441 0.000 2.564 475 D HA 0.061 4.700 4.640 -0.002 0.000 0.226 475 D C 0.177 176.153 176.300 -0.540 0.000 1.149 475 D CA -0.194 53.328 54.000 -0.797 0.000 0.994 475 D CB 0.074 40.538 40.800 -0.560 0.000 1.029 475 D HN 0.293 nan 8.370 nan 0.000 0.517 476 Y N 0.901 120.858 120.300 -0.571 0.000 2.293 476 Y HA -0.129 4.420 4.550 -0.002 0.000 0.291 476 Y C 2.001 177.730 175.900 -0.285 0.000 1.137 476 Y CA 0.832 58.643 58.100 -0.480 0.000 1.202 476 Y CB -0.695 37.209 38.460 -0.926 0.000 0.990 476 Y HN 0.422 nan 8.280 nan 0.000 0.537 477 D N -0.828 119.548 120.400 -0.039 0.000 2.363 477 D HA -0.085 4.554 4.640 -0.002 0.000 0.226 477 D C 1.281 177.611 176.300 0.049 0.000 1.020 477 D CA 0.570 54.578 54.000 0.013 0.000 0.892 477 D CB -0.110 40.731 40.800 0.069 0.000 0.900 477 D HN 0.110 nan 8.370 nan 0.000 0.531 478 E N 0.271 120.489 120.200 0.030 0.000 2.230 478 E HA 0.048 4.397 4.350 -0.002 0.000 0.192 478 E C 1.241 177.859 176.600 0.030 0.000 0.987 478 E CA -0.172 56.248 56.400 0.032 0.000 0.841 478 E CB 0.099 29.818 29.700 0.031 0.000 0.783 478 E HN 0.428 nan 8.360 nan 0.000 0.481 479 I N 1.553 122.138 120.570 0.025 0.000 3.045 479 I HA -0.095 4.074 4.170 -0.002 0.000 0.288 479 I C 0.322 176.411 176.117 -0.047 0.000 1.238 479 I CA 0.581 61.850 61.300 -0.053 0.000 1.396 479 I CB 0.429 38.360 38.000 -0.114 0.000 1.355 479 I HN 0.218 nan 8.210 nan 0.000 0.601 480 C N 4.954 124.216 119.300 -0.062 0.000 3.307 480 C HA 0.441 4.900 4.460 -0.002 0.000 0.333 480 C C -0.746 174.209 174.990 -0.060 0.000 1.291 480 C CA -1.179 57.801 59.018 -0.064 0.000 1.273 480 C CB 0.549 28.327 27.740 0.064 0.000 1.580 480 C HN 0.691 nan 8.230 nan 0.000 0.481 481 Y N 1.645 121.975 120.300 0.050 0.000 2.457 481 Y HA 0.355 4.904 4.550 -0.002 0.000 0.341 481 Y C 1.706 177.655 175.900 0.082 0.000 1.240 481 Y CA 0.379 58.508 58.100 0.050 0.000 1.437 481 Y CB 0.528 39.013 38.460 0.041 0.000 1.328 481 Y HN 0.889 nan 8.280 nan 0.000 0.588 482 M N 1.069 120.848 119.600 0.297 0.000 2.132 482 M HA -0.094 4.385 4.480 -0.002 0.000 0.263 482 M C 1.199 177.611 176.300 0.186 0.000 1.065 482 M CA 1.436 56.888 55.300 0.254 0.000 1.122 482 M CB -0.333 32.424 32.600 0.262 0.000 1.365 482 M HN 0.717 nan 8.290 nan 0.000 0.411 483 T N -0.757 113.889 114.554 0.154 0.000 4.104 483 T HA 0.213 4.562 4.350 -0.002 0.000 0.285 483 T C 0.395 175.145 174.700 0.083 0.000 1.346 483 T CA 0.063 62.217 62.100 0.090 0.000 1.158 483 T CB -0.309 68.583 68.868 0.040 0.000 1.290 483 T HN 0.628 nan 8.240 nan 0.000 0.975 484 E N 0.249 120.487 120.200 0.063 0.000 1.916 484 E HA 0.091 4.439 4.350 -0.002 0.000 0.163 484 E C -0.787 175.778 176.600 -0.058 0.000 0.816 484 E CA -0.059 56.362 56.400 0.034 0.000 1.258 484 E CB 0.635 30.404 29.700 0.115 0.000 2.604 484 E HN 0.490 nan 8.360 nan 0.000 0.627 485 V N 1.089 120.927 119.914 -0.128 0.000 2.680 485 V HA 0.630 4.749 4.120 -0.002 0.000 0.309 485 V C -1.314 174.561 176.094 -0.364 0.000 1.052 485 V CA -0.690 61.390 62.300 -0.366 0.000 0.908 485 V CB 1.800 33.177 31.823 -0.743 0.000 1.001 485 V HN 0.285 nan 8.190 nan 0.000 0.431 486 N N 5.044 123.482 118.700 -0.438 0.000 2.485 486 N HA 0.452 5.191 4.740 -0.002 0.000 0.243 486 N C -1.186 174.008 175.510 -0.527 0.000 0.987 486 N CA -0.283 52.571 53.050 -0.327 0.000 0.940 486 N CB 0.413 38.755 38.487 -0.241 0.000 1.122 486 N HN 0.556 nan 8.380 nan 0.000 0.509 487 F N 2.451 122.229 119.950 -0.286 0.000 2.412 487 F HA 0.459 4.985 4.527 -0.002 0.000 0.348 487 F C 1.211 176.838 175.800 -0.289 0.000 1.102 487 F CA -0.213 57.590 58.000 -0.328 0.000 1.196 487 F CB 0.911 39.790 39.000 -0.201 0.000 1.144 487 F HN 0.185 nan 8.300 nan 0.000 0.541 488 R N 1.785 122.134 120.500 -0.252 0.000 2.807 488 R HA 0.248 4.587 4.340 -0.002 0.000 0.276 488 R C -0.162 176.191 176.300 0.088 0.000 0.979 488 R CA -0.773 55.250 56.100 -0.129 0.000 0.928 488 R CB 1.974 32.067 30.300 -0.345 0.000 1.191 488 R HN 0.566 nan 8.270 nan 0.000 0.471 489 D N 0.679 121.178 120.400 0.166 0.000 2.144 489 D HA -0.006 4.633 4.640 -0.002 0.000 0.207 489 D C 0.664 177.091 176.300 0.212 0.000 0.970 489 D CA 1.077 55.181 54.000 0.173 0.000 0.853 489 D CB 0.496 41.376 40.800 0.133 0.000 1.007 489 D HN 0.247 nan 8.370 nan 0.000 0.469 490 I N 2.330 123.047 120.570 0.245 0.000 2.321 490 I HA 0.275 4.444 4.170 -0.002 0.000 0.291 490 I C -2.687 173.482 176.117 0.087 0.000 0.998 490 I CA -2.228 59.165 61.300 0.156 0.000 1.227 490 I CB 1.440 39.505 38.000 0.109 0.000 1.368 490 I HN -0.307 nan 8.210 nan 0.000 0.466 491 P HA 0.266 nan 4.420 nan 0.000 0.269 491 P C -2.595 174.285 177.300 -0.700 0.000 1.209 491 P CA -0.753 62.057 63.100 -0.483 0.000 0.776 491 P CB -0.138 31.419 31.700 -0.239 0.000 0.876 492 P HA 0.162 nan 4.420 nan 0.000 0.275 492 P C -2.114 174.799 177.300 -0.646 0.000 1.228 492 P CA -1.146 61.434 63.100 -0.866 0.000 0.786 492 P CB -0.794 30.668 31.700 -0.396 0.000 0.927 493 P HA 0.112 nan 4.420 nan 0.000 0.270 493 P C -0.002 177.146 177.300 -0.254 0.000 1.227 493 P CA 0.253 63.123 63.100 -0.384 0.000 0.788 493 P CB 1.379 32.844 31.700 -0.392 0.000 0.926 494 R N -0.332 120.121 120.500 -0.079 0.000 3.007 494 R HA 0.198 4.537 4.340 -0.002 0.000 0.162 494 R C 0.112 176.504 176.300 0.154 0.000 1.083 494 R CA -0.286 55.803 56.100 -0.018 0.000 1.093 494 R CB -0.297 29.981 30.300 -0.037 0.000 1.305 494 R HN 0.416 nan 8.270 nan 0.000 0.511 495 Y N 2.955 123.224 120.300 -0.052 0.000 3.091 495 Y HA -0.159 4.390 4.550 -0.002 0.000 0.189 495 Y C -1.620 174.266 175.900 -0.022 0.000 1.520 495 Y CA -0.878 57.208 58.100 -0.023 0.000 1.121 495 Y CB -1.661 36.799 38.460 0.000 0.000 1.411 495 Y HN 0.344 nan 8.280 nan 0.000 0.459 505 W N 0.919 122.220 121.300 0.001 0.000 2.658 505 W HA 0.070 4.729 4.660 -0.002 0.000 0.263 505 W C -0.465 176.072 176.519 0.030 0.000 1.274 505 W CA 0.218 57.567 57.345 0.006 0.000 1.343 505 W CB -0.511 28.949 29.460 0.000 0.000 1.106 505 W HN 0.404 nan 8.180 nan 0.000 0.615 506 Y N 5.082 124.725 120.300 -1.095 0.000 2.636 506 Y HA 0.242 4.790 4.550 -0.002 0.000 0.334 506 Y C 0.747 176.370 175.900 -0.462 0.000 1.286 506 Y CA -1.057 56.409 58.100 -1.057 0.000 1.688 506 Y CB -0.407 37.248 38.460 -1.341 0.000 1.662 506 Y HN -0.051 nan 8.280 nan 0.000 0.465 507 S N 3.958 119.407 115.700 -0.417 0.000 2.555 507 S HA 0.300 4.769 4.470 -0.002 0.000 0.293 507 S C -0.078 174.361 174.600 -0.268 0.000 1.248 507 S CA -0.303 57.742 58.200 -0.258 0.000 1.096 507 S CB -0.093 63.013 63.200 -0.157 0.000 0.881 507 S HN 0.672 nan 8.310 nan 0.000 0.498 508 V N 1.009 120.846 119.914 -0.129 0.000 2.581 508 V HA 0.943 5.062 4.120 -0.002 0.000 0.303 508 V C -0.135 175.949 176.094 -0.016 0.000 1.041 508 V CA -0.505 61.784 62.300 -0.018 0.000 0.907 508 V CB 1.497 33.378 31.823 0.096 0.000 0.994 508 V HN 1.119 nan 8.190 nan 0.000 0.442 509 S N 2.818 118.509 115.700 -0.014 0.000 2.599 509 S HA 0.799 5.267 4.470 -0.002 0.000 0.294 509 S C -3.095 171.481 174.600 -0.040 0.000 1.094 509 S CA -1.821 56.360 58.200 -0.031 0.000 0.931 509 S CB 1.396 64.569 63.200 -0.046 0.000 1.093 509 S HN 0.733 nan 8.310 nan 0.000 0.488 510 P HA 0.218 nan 4.420 nan 0.000 0.259 510 P C 1.062 178.312 177.300 -0.084 0.000 1.163 510 P CA 1.909 64.979 63.100 -0.050 0.000 0.760 510 P CB -0.089 31.586 31.700 -0.041 0.000 0.762 511 G N 2.099 110.831 108.800 -0.113 0.000 2.213 511 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.226 511 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.226 511 G C -0.099 174.618 174.900 -0.306 0.000 0.992 511 G CA -0.383 44.605 45.100 -0.186 0.000 0.632 511 G HN 0.510 nan 8.290 nan 0.000 0.511 512 D N 0.527 120.766 120.400 -0.267 0.000 2.389 512 D HA 0.526 5.164 4.640 -0.002 0.000 0.247 512 D C 0.141 176.102 176.300 -0.565 0.000 1.128 512 D CA 0.327 54.068 54.000 -0.432 0.000 0.884 512 D CB 1.860 42.505 40.800 -0.258 0.000 1.194 512 D HN 0.242 nan 8.370 nan 0.000 0.441 513 V N 3.192 122.554 119.914 -0.921 0.000 2.569 513 V HA 0.305 4.424 4.120 -0.002 0.000 0.301 513 V C -0.801 174.770 176.094 -0.873 0.000 1.044 513 V CA -0.801 61.036 62.300 -0.772 0.000 0.874 513 V CB 1.326 32.561 31.823 -0.981 0.000 1.002 513 V HN 0.326 nan 8.190 nan 0.000 0.424 514 F N 5.408 125.257 119.950 -0.168 0.000 2.310 514 F HA 0.409 4.935 4.527 -0.002 0.000 0.365 514 F C -1.586 173.935 175.800 -0.466 0.000 1.080 514 F CA -2.248 55.641 58.000 -0.184 0.000 1.187 514 F CB 1.262 40.226 39.000 -0.059 0.000 1.465 514 F HN 0.349 nan 8.300 nan 0.000 0.496 515 P HA -0.213 nan 4.420 nan 0.000 0.221 515 P C 1.088 178.067 177.300 -0.534 0.000 1.141 515 P CA 1.489 63.846 63.100 -1.238 0.000 0.794 515 P CB 0.207 31.697 31.700 -0.351 0.000 0.764 516 E N -1.058 119.082 120.200 -0.101 0.000 2.385 516 E HA -0.072 4.276 4.350 -0.002 0.000 0.194 516 E C 1.604 178.303 176.600 0.165 0.000 1.013 516 E CA 0.292 56.763 56.400 0.119 0.000 0.866 516 E CB -0.108 29.654 29.700 0.104 0.000 0.832 516 E HN 0.369 nan 8.360 nan 0.000 0.500 517 E N -0.179 120.123 120.200 0.169 0.000 2.358 517 E HA -0.073 4.276 4.350 -0.002 0.000 0.195 517 E C 1.285 178.246 176.600 0.601 0.000 1.010 517 E CA 0.283 56.855 56.400 0.287 0.000 0.856 517 E CB 0.064 29.977 29.700 0.355 0.000 0.795 517 E HN 0.370 nan 8.360 nan 0.000 0.504 518 F N 0.394 120.618 119.950 0.456 0.000 2.171 518 F HA -0.173 4.353 4.527 -0.002 0.000 0.300 518 F C 2.551 178.660 175.800 0.514 0.000 1.090 518 F CA -0.016 58.286 58.000 0.503 0.000 1.293 518 F CB -0.011 39.215 39.000 0.377 0.000 1.013 518 F HN -0.016 nan 8.300 nan 0.000 0.486 519 R N 0.496 121.370 120.500 0.624 0.000 2.112 519 R HA -0.235 4.104 4.340 -0.002 0.000 0.242 519 R C 2.250 178.606 176.300 0.094 0.000 1.137 519 R CA 1.731 57.894 56.100 0.104 0.000 0.944 519 R CB -1.508 28.706 30.300 -0.144 0.000 0.857 519 R HN 0.274 nan 8.270 nan 0.000 0.435 520 H N -0.990 118.065 119.070 -0.025 0.000 2.357 520 H HA -0.229 4.325 4.556 -0.002 0.000 0.296 520 H C 1.376 176.559 175.328 -0.242 0.000 1.108 520 H CA 2.202 58.110 56.048 -0.234 0.000 1.273 520 H CB -0.035 29.432 29.762 -0.491 0.000 1.367 520 H HN 0.303 nan 8.280 nan 0.000 0.498 521 W N -0.102 121.304 121.300 0.178 0.000 2.720 521 W HA -0.039 4.620 4.660 -0.002 0.000 0.301 521 W C 2.294 178.755 176.519 -0.095 0.000 1.097 521 W CA -0.226 57.139 57.345 0.033 0.000 1.573 521 W CB -0.868 28.594 29.460 0.004 0.000 1.160 521 W HN 0.119 nan 8.180 nan 0.000 0.520 522 L N 0.368 121.665 121.223 0.122 0.000 2.551 522 L HA -0.161 4.178 4.340 -0.002 0.000 0.230 522 L C 1.250 178.105 176.870 -0.024 0.000 1.163 522 L CA 1.288 56.052 54.840 -0.128 0.000 0.826 522 L CB -1.360 40.482 42.059 -0.362 0.000 0.943 522 L HN 0.026 nan 8.230 nan 0.000 0.452 523 C N -2.277 117.045 119.300 0.036 0.000 3.486 523 C HA 0.474 4.933 4.460 -0.002 0.000 0.264 523 C C 2.180 177.179 174.990 0.016 0.000 1.756 523 C CA -0.401 58.647 59.018 0.050 0.000 1.764 523 C CB -0.769 26.946 27.740 -0.041 0.000 3.238 523 C HN 0.463 nan 8.230 nan 0.000 0.524 524 A N 0.069 122.890 122.820 0.001 0.000 1.968 524 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 524 A C 0.906 178.491 177.584 0.001 0.000 1.169 524 A CA 1.394 53.394 52.037 -0.061 0.000 0.638 524 A CB -0.168 18.764 19.000 -0.113 0.000 0.812 524 A HN 0.551 nan 8.150 nan 0.000 0.446 525 D N -0.620 119.823 120.400 0.071 0.000 2.316 525 D HA 0.285 4.924 4.640 -0.002 0.000 0.245 525 D C -1.954 174.387 176.300 0.067 0.000 1.171 525 D CA -2.181 51.863 54.000 0.072 0.000 0.856 525 D CB 1.300 42.164 40.800 0.107 0.000 1.090 525 D HN -0.046 nan 8.370 nan 0.000 0.476 526 P HA -0.099 nan 4.420 nan 0.000 0.220 526 P C 1.164 178.492 177.300 0.046 0.000 1.144 526 P CA 0.970 64.091 63.100 0.034 0.000 0.800 526 P CB 0.289 31.999 31.700 0.016 0.000 0.772 527 R N -0.622 119.906 120.500 0.047 0.000 2.092 527 R HA -0.065 4.274 4.340 -0.002 0.000 0.231 527 R C 2.300 178.639 176.300 0.066 0.000 1.119 527 R CA 1.582 57.706 56.100 0.041 0.000 0.970 527 R CB -0.695 29.619 30.300 0.023 0.000 0.864 527 R HN 0.340 nan 8.270 nan 0.000 0.440 528 I N -3.355 117.281 120.570 0.110 0.000 3.339 528 I HA 0.284 4.453 4.170 -0.002 0.000 0.285 528 I C 2.001 178.281 176.117 0.270 0.000 1.201 528 I CA 0.742 62.149 61.300 0.178 0.000 1.434 528 I CB -0.267 37.864 38.000 0.217 0.000 1.152 528 I HN -0.015 nan 8.210 nan 0.000 0.443 529 G N 2.532 111.468 108.800 0.226 0.000 2.681 529 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.220 529 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.220 529 G C -0.356 174.677 174.900 0.222 0.000 1.210 529 G CA 1.775 47.004 45.100 0.215 0.000 0.783 529 G HN 0.365 nan 8.290 nan 0.000 0.609 530 P HA -0.080 nan 4.420 nan 0.000 0.216 530 P C 2.094 179.473 177.300 0.133 0.000 1.150 530 P CA 0.853 64.019 63.100 0.109 0.000 0.843 530 P CB -0.186 31.554 31.700 0.067 0.000 0.787 531 L N -3.230 118.079 121.223 0.143 0.000 2.131 531 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 531 L C 2.326 179.263 176.870 0.112 0.000 1.092 531 L CA 1.345 56.242 54.840 0.096 0.000 0.759 531 L CB -0.745 41.356 42.059 0.070 0.000 0.903 531 L HN -0.046 nan 8.230 nan 0.000 0.435 532 F N 0.562 120.639 119.950 0.212 0.000 2.060 532 F HA -0.175 4.351 4.527 -0.002 0.000 0.295 532 F C 2.702 178.670 175.800 0.279 0.000 1.120 532 F CA 1.288 59.490 58.000 0.337 0.000 1.205 532 F CB -0.086 39.200 39.000 0.476 0.000 0.986 532 F HN -0.005 nan 8.300 nan 0.000 0.470 533 E N 0.228 120.676 120.200 0.413 0.000 2.187 533 E HA -0.299 4.050 4.350 -0.002 0.000 0.199 533 E C 1.993 178.681 176.600 0.146 0.000 1.004 533 E CA 1.609 58.154 56.400 0.243 0.000 0.813 533 E CB -0.543 29.231 29.700 0.123 0.000 0.736 533 E HN 0.611 nan 8.360 nan 0.000 0.468 534 E N -0.329 119.927 120.200 0.094 0.000 2.076 534 E HA -0.054 4.295 4.350 -0.002 0.000 0.190 534 E C 1.873 178.434 176.600 -0.066 0.000 0.979 534 E CA 0.616 57.025 56.400 0.014 0.000 0.807 534 E CB 0.132 29.834 29.700 0.002 0.000 0.761 534 E HN 0.182 nan 8.360 nan 0.000 0.454 535 M N -0.897 118.610 119.600 -0.155 0.000 2.491 535 M HA 0.105 4.584 4.480 -0.002 0.000 0.259 535 M C 0.265 176.121 176.300 -0.740 0.000 1.163 535 M CA 0.257 55.290 55.300 -0.445 0.000 1.109 535 M CB 0.837 33.091 32.600 -0.577 0.000 1.353 535 M HN 0.034 nan 8.290 nan 0.000 0.500 536 H N -0.821 118.264 119.070 0.025 0.000 2.924 536 H HA 0.428 4.983 4.556 -0.002 0.000 0.229 536 H C 0.951 176.436 175.328 0.262 0.000 1.345 536 H CA -0.082 56.000 56.048 0.057 0.000 1.044 536 H CB 0.226 29.983 29.762 -0.008 0.000 2.221 536 H HN 0.201 nan 8.280 nan 0.000 0.574 537 A N 0.519 123.530 122.820 0.318 0.000 1.969 537 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 537 A C 1.900 179.677 177.584 0.323 0.000 1.169 537 A CA 1.291 53.611 52.037 0.471 0.000 0.635 537 A CB -0.023 19.137 19.000 0.266 0.000 0.810 537 A HN 0.332 nan 8.150 nan 0.000 0.445 538 D N 0.300 120.699 120.400 -0.002 0.000 2.228 538 D HA -0.166 4.472 4.640 -0.002 0.000 0.203 538 D C 1.554 177.705 176.300 -0.248 0.000 0.988 538 D CA 1.109 54.951 54.000 -0.263 0.000 0.864 538 D CB -0.244 40.080 40.800 -0.794 0.000 0.928 538 D HN 0.477 nan 8.370 nan 0.000 0.469 539 L N -0.249 120.855 121.223 -0.199 0.000 2.549 539 L HA -0.069 4.270 4.340 -0.002 0.000 0.229 539 L C 1.487 178.439 176.870 0.138 0.000 1.158 539 L CA 0.404 55.244 54.840 -0.000 0.000 0.842 539 L CB -0.234 41.793 42.059 -0.052 0.000 0.952 539 L HN -0.036 nan 8.230 nan 0.000 0.452 540 F N -0.952 119.231 119.950 0.388 0.000 2.721 540 F HA 0.173 4.699 4.527 -0.002 0.000 0.301 540 F C 1.084 177.010 175.800 0.209 0.000 1.096 540 F CA -0.353 57.811 58.000 0.273 0.000 1.308 540 F CB 0.202 39.321 39.000 0.199 0.000 1.086 540 F HN -0.167 nan 8.300 nan 0.000 0.587 541 R N 0.721 121.447 120.500 0.376 0.000 2.207 541 R HA 0.460 4.798 4.340 -0.002 0.000 0.334 541 R C 1.084 177.606 176.300 0.370 0.000 1.013 541 R CA 0.016 56.298 56.100 0.303 0.000 0.858 541 R CB 1.218 31.658 30.300 0.233 0.000 1.094 541 R HN 0.102 nan 8.270 nan 0.000 0.457 542 A N 3.001 125.985 122.820 0.272 0.000 2.076 542 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 542 A C 1.180 178.865 177.584 0.167 0.000 1.160 542 A CA 1.523 53.708 52.037 0.247 0.000 0.653 542 A CB -0.164 18.939 19.000 0.171 0.000 0.801 542 A HN 0.675 nan 8.150 nan 0.000 0.455 543 D N -1.882 118.608 120.400 0.151 0.000 2.117 543 D HA -0.134 4.505 4.640 -0.002 0.000 0.198 543 D C 1.626 177.958 176.300 0.053 0.000 0.982 543 D CA 1.416 55.467 54.000 0.085 0.000 0.828 543 D CB -0.345 40.508 40.800 0.089 0.000 0.967 543 D HN 0.586 nan 8.370 nan 0.000 0.464 544 Y N -0.217 120.070 120.300 -0.021 0.000 2.128 544 Y HA -0.249 4.300 4.550 -0.002 0.000 0.284 544 Y C 1.746 177.493 175.900 -0.255 0.000 1.154 544 Y CA 1.621 59.637 58.100 -0.141 0.000 1.149 544 Y CB -0.654 37.691 38.460 -0.190 0.000 0.976 544 Y HN 0.043 nan 8.280 nan 0.000 0.505 545 W N 0.677 121.724 121.300 -0.422 0.000 2.358 545 W HA -0.112 4.547 4.660 -0.002 0.000 0.303 545 W C 2.595 178.615 176.519 -0.831 0.000 1.208 545 W CA 1.859 58.706 57.345 -0.831 0.000 1.274 545 W CB -0.460 28.190 29.460 -1.350 0.000 1.138 545 W HN -0.116 nan 8.180 nan 0.000 0.515 546 R N 0.081 120.354 120.500 -0.377 0.000 2.096 546 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 546 R C 2.299 178.486 176.300 -0.188 0.000 1.127 546 R CA 1.453 57.419 56.100 -0.224 0.000 0.968 546 R CB -1.084 29.168 30.300 -0.080 0.000 0.861 546 R HN 0.194 nan 8.270 nan 0.000 0.440 547 A N 1.331 124.021 122.820 -0.217 0.000 1.908 547 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 547 A C 2.072 179.518 177.584 -0.230 0.000 1.181 547 A CA 1.162 53.082 52.037 -0.195 0.000 0.627 547 A CB -0.383 18.500 19.000 -0.196 0.000 0.818 547 A HN 0.094 nan 8.150 nan 0.000 0.445 548 L N 0.424 121.431 121.223 -0.361 0.000 2.017 548 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 548 L C 2.862 179.642 176.870 -0.150 0.000 1.073 548 L CA 2.491 57.142 54.840 -0.315 0.000 0.745 548 L CB -0.997 40.768 42.059 -0.490 0.000 0.894 548 L HN 0.729 nan 8.230 nan 0.000 0.432 549 Q N -2.077 117.647 119.800 -0.126 0.000 2.369 549 Q HA -0.124 4.215 4.340 -0.002 0.000 0.206 549 Q C 1.629 177.617 176.000 -0.020 0.000 0.963 549 Q CA 1.044 56.831 55.803 -0.027 0.000 0.894 549 Q CB -0.398 28.357 28.738 0.028 0.000 0.965 549 Q HN 0.462 nan 8.270 nan 0.000 0.475 550 N N 1.556 120.226 118.700 -0.050 0.000 2.135 550 N HA -0.044 4.695 4.740 -0.002 0.000 0.186 550 N C 1.667 177.169 175.510 -0.013 0.000 1.027 550 N CA 1.025 54.057 53.050 -0.031 0.000 0.849 550 N CB -0.054 38.404 38.487 -0.047 0.000 1.002 550 N HN 0.327 nan 8.380 nan 0.000 0.425 551 R N 0.425 120.910 120.500 -0.025 0.000 2.115 551 R HA 0.015 4.354 4.340 -0.002 0.000 0.230 551 R C 1.980 178.338 176.300 0.097 0.000 1.111 551 R CA 0.637 56.750 56.100 0.023 0.000 0.976 551 R CB -0.108 30.182 30.300 -0.015 0.000 0.870 551 R HN 0.174 nan 8.270 nan 0.000 0.445 552 I N 1.113 121.718 120.570 0.058 0.000 2.113 552 I HA -0.268 3.901 4.170 -0.002 0.000 0.238 552 I C 2.347 178.500 176.117 0.061 0.000 1.070 552 I CA 1.549 62.883 61.300 0.057 0.000 1.332 552 I CB -1.090 36.934 38.000 0.040 0.000 1.044 552 I HN 0.158 nan 8.210 nan 0.000 0.402 553 R N 0.618 121.143 120.500 0.043 0.000 2.127 553 R HA -0.185 4.154 4.340 -0.002 0.000 0.238 553 R C 1.895 178.226 176.300 0.050 0.000 1.134 553 R CA 1.040 57.163 56.100 0.038 0.000 0.975 553 R CB -0.460 29.853 30.300 0.022 0.000 0.865 553 R HN 0.509 nan 8.270 nan 0.000 0.447 554 E N -0.386 119.847 120.200 0.055 0.000 2.516 554 E HA -0.041 4.308 4.350 -0.002 0.000 0.199 554 E C 0.656 177.315 176.600 0.099 0.000 1.069 554 E CA 0.413 56.848 56.400 0.058 0.000 0.876 554 E CB 0.069 29.796 29.700 0.045 0.000 0.843 554 E HN 0.557 nan 8.360 nan 0.000 0.530 555 G N 1.406 110.291 108.800 0.141 0.000 2.143 555 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.248 555 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.248 555 G C -0.030 175.044 174.900 0.290 0.000 0.991 555 G CA 0.538 45.785 45.100 0.245 0.000 0.689 555 G HN 0.503 nan 8.290 nan 0.000 0.522 556 H N -0.348 118.789 119.070 0.111 0.000 2.615 556 H HA 0.579 5.134 4.556 -0.002 0.000 0.363 556 H C -0.109 175.254 175.328 0.058 0.000 1.148 556 H CA 0.336 56.437 56.048 0.089 0.000 1.401 556 H CB 1.226 31.005 29.762 0.028 0.000 1.461 556 H HN 0.234 nan 8.280 nan 0.000 0.588 557 V N 5.396 124.831 119.914 -0.799 0.000 2.385 557 V HA 0.119 4.238 4.120 -0.002 0.000 0.277 557 V C -0.185 175.426 176.094 -0.806 0.000 1.012 557 V CA -0.927 61.015 62.300 -0.596 0.000 0.832 557 V CB 0.988 32.621 31.823 -0.317 0.000 1.028 557 V HN 0.812 nan 8.190 nan 0.000 0.436 558 E N 2.653 122.509 120.200 -0.574 0.000 2.437 558 E HA 0.075 4.424 4.350 -0.002 0.000 0.263 558 E C -0.179 176.232 176.600 -0.316 0.000 1.030 558 E CA 0.226 56.456 56.400 -0.285 0.000 0.934 558 E CB 0.729 30.372 29.700 -0.095 0.000 0.943 558 E HN 0.567 nan 8.360 nan 0.000 0.444 559 D N 1.009 121.235 120.400 -0.290 0.000 2.304 559 D HA 0.207 4.845 4.640 -0.002 0.000 0.247 559 D C -0.469 175.489 176.300 -0.569 0.000 1.089 559 D CA -0.155 53.576 54.000 -0.448 0.000 0.910 559 D CB 1.513 42.019 40.800 -0.490 0.000 1.199 559 D HN -0.025 nan 8.370 nan 0.000 0.426 560 V N 2.644 122.174 119.914 -0.639 0.000 2.577 560 V HA 0.182 4.301 4.120 -0.002 0.000 0.303 560 V C -1.202 174.491 176.094 -0.667 0.000 1.042 560 V CA -0.766 61.197 62.300 -0.562 0.000 0.872 560 V CB 1.312 32.944 31.823 -0.317 0.000 0.998 560 V HN 0.361 nan 8.190 nan 0.000 0.423 561 Y N 2.555 122.655 120.300 -0.332 0.000 2.331 561 Y HA 0.577 5.126 4.550 -0.002 0.000 0.338 561 Y C 0.831 176.354 175.900 -0.627 0.000 0.976 561 Y CA -0.896 56.791 58.100 -0.689 0.000 1.137 561 Y CB 1.666 39.524 38.460 -1.003 0.000 1.172 561 Y HN 0.681 nan 8.280 nan 0.000 0.478 562 A N 5.212 127.888 122.820 -0.240 0.000 2.810 562 A HA 0.380 4.699 4.320 -0.002 0.000 0.247 562 A C -0.878 176.824 177.584 0.196 0.000 1.576 562 A CA 0.117 52.161 52.037 0.011 0.000 1.294 562 A CB -1.617 17.458 19.000 0.125 0.000 0.976 562 A HN 0.729 nan 8.150 nan 0.000 0.631 563 Y N -4.295 116.054 120.300 0.082 0.000 2.814 563 Y HA 0.556 5.105 4.550 -0.002 0.000 0.348 563 Y C -0.403 175.500 175.900 0.004 0.000 1.245 563 Y CA -1.939 56.176 58.100 0.025 0.000 1.086 563 Y CB 0.433 38.905 38.460 0.021 0.000 1.373 563 Y HN 0.030 nan 8.280 nan 0.000 0.451 564 R N 1.124 121.725 120.500 0.167 0.000 2.537 564 R HA 0.254 4.593 4.340 -0.002 0.000 0.280 564 R C 0.930 177.264 176.300 0.056 0.000 1.058 564 R CA -0.315 55.824 56.100 0.065 0.000 1.057 564 R CB 0.604 30.930 30.300 0.043 0.000 0.973 564 R HN 0.753 nan 8.270 nan 0.000 0.438 565 R N 1.945 122.429 120.500 -0.026 0.000 2.127 565 R HA -0.159 4.180 4.340 -0.002 0.000 0.238 565 R C 1.653 177.895 176.300 -0.098 0.000 1.134 565 R CA 1.504 57.545 56.100 -0.099 0.000 0.975 565 R CB -0.036 30.209 30.300 -0.091 0.000 0.865 565 R HN 0.545 nan 8.270 nan 0.000 0.447 566 R N 0.591 121.056 120.500 -0.059 0.000 2.340 566 R HA -0.047 4.292 4.340 -0.002 0.000 0.215 566 R C 0.466 176.713 176.300 -0.088 0.000 1.017 566 R CA 0.724 56.784 56.100 -0.067 0.000 1.111 566 R CB 0.126 30.402 30.300 -0.039 0.000 1.049 566 R HN 0.338 nan 8.270 nan 0.000 0.490 567 Q N 0.476 120.219 119.800 -0.095 0.000 2.246 567 Q HA 0.199 4.538 4.340 -0.002 0.000 0.222 567 Q C -0.191 175.629 176.000 -0.301 0.000 0.851 567 Q CA -0.274 55.432 55.803 -0.162 0.000 0.945 567 Q CB 0.904 29.570 28.738 -0.121 0.000 1.122 567 Q HN 0.254 nan 8.270 nan 0.000 0.508 568 R N 0.463 120.810 120.500 -0.256 0.000 2.537 568 R HA 0.054 4.393 4.340 -0.002 0.000 0.280 568 R C 0.440 176.542 176.300 -0.329 0.000 1.058 568 R CA -0.224 55.670 56.100 -0.343 0.000 1.057 568 R CB 0.346 30.462 30.300 -0.307 0.000 0.973 568 R HN 0.044 nan 8.270 nan 0.000 0.438 569 F N 1.045 120.725 119.950 -0.449 0.000 2.065 569 F HA -0.249 4.277 4.527 -0.002 0.000 0.298 569 F C 2.546 178.000 175.800 -0.576 0.000 1.112 569 F CA 1.891 59.453 58.000 -0.730 0.000 1.212 569 F CB -1.021 37.386 39.000 -0.988 0.000 0.975 569 F HN 0.532 nan 8.300 nan 0.000 0.476 570 S N -1.055 114.554 115.700 -0.152 0.000 2.584 570 S HA -0.048 4.421 4.470 -0.002 0.000 0.240 570 S C 1.760 176.315 174.600 -0.075 0.000 0.975 570 S CA 0.851 59.003 58.200 -0.080 0.000 0.949 570 S CB -0.729 62.433 63.200 -0.064 0.000 0.761 570 S HN 0.172 nan 8.310 nan 0.000 0.536 571 V N 0.718 120.562 119.914 -0.116 0.000 2.721 571 V HA 0.158 4.277 4.120 -0.002 0.000 0.236 571 V C 2.550 178.610 176.094 -0.057 0.000 1.116 571 V CA 0.418 62.664 62.300 -0.089 0.000 1.148 571 V CB 0.010 31.760 31.823 -0.120 0.000 0.886 571 V HN 0.282 nan 8.190 nan 0.000 0.490 572 R N -0.003 120.428 120.500 -0.114 0.000 2.055 572 R HA 0.021 4.360 4.340 -0.002 0.000 0.228 572 R C 1.250 177.662 176.300 0.186 0.000 1.143 572 R CA 1.176 57.249 56.100 -0.046 0.000 0.945 572 R CB -0.780 29.372 30.300 -0.246 0.000 0.841 572 R HN 0.569 nan 8.270 nan 0.000 0.429 573 Y N 1.474 121.777 120.300 0.006 0.000 2.930 573 Y HA 0.256 4.805 4.550 -0.002 0.000 0.386 573 Y C 1.191 177.161 175.900 0.117 0.000 1.185 573 Y CA -0.336 57.807 58.100 0.073 0.000 1.922 573 Y CB -0.403 38.129 38.460 0.121 0.000 2.006 573 Y HN 0.303 nan 8.280 nan 0.000 0.431 574 G N 0.000 108.926 108.800 0.210 0.000 5.446 574 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 574 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 574 G CA 0.000 45.184 45.100 0.141 0.000 0.502 574 G HN 0.000 nan 8.290 nan 0.000 0.925