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 3ejo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSLAIEAVKD FLVKLQDDIC EALEAEDGQA TFMEDKWTRE GGGGGRTRVM DATA SEQUENCE VNGAVIEKGG VNFSHVYGKG LXXXXXXXXX XMTGCNFQAM GVSLVIHPKN DATA SEQUENCE PHVPTSHANV RLFVAEREGK EPVWWFGGGF DLTPYYAVEE DCRYFHQVAQ DATA SEQUENCE DLCKPFGADV YTRFKVWCDE YFFIPYRNEA RGIGGLFFDD LNEWPFEKCF DATA SEQUENCE EFVQAVGKGY IDAYIPIVNR RKNTPYTEQQ VEFQEFRRGR YAEFNLVIDR DATA SEQUENCE GTKFGLQSGG RTESILISLP PRARWGYDWQ PEPGTPEARL TEYFLMKRQW DATA SEQUENCE V 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.124 176.300 -0.294 0.000 1.140 1 M CA 0.000 55.112 55.300 -0.313 0.000 0.988 1 M CB 0.000 32.423 32.600 -0.295 0.000 1.302 2 S N 2.470 118.052 115.700 -0.196 0.000 2.372 2 S HA -0.171 4.300 4.470 0.001 0.000 0.227 2 S C 1.769 176.273 174.600 -0.160 0.000 1.044 2 S CA 2.242 60.341 58.200 -0.168 0.000 1.050 2 S CB -0.573 62.553 63.200 -0.125 0.000 0.901 2 S HN 0.555 nan 8.310 nan 0.000 0.447 3 L N 0.393 121.532 121.223 -0.139 0.000 2.240 3 L HA 0.346 4.687 4.340 0.001 0.000 0.211 3 L C 2.139 178.942 176.870 -0.113 0.000 1.106 3 L CA 1.385 56.163 54.840 -0.103 0.000 0.793 3 L CB -0.906 41.112 42.059 -0.069 0.000 0.927 3 L HN 0.147 nan 8.230 nan 0.000 0.446 4 A N 0.759 123.461 122.820 -0.195 0.000 1.897 4 A HA 0.004 4.325 4.320 0.001 0.000 0.215 4 A C 2.261 179.698 177.584 -0.246 0.000 1.181 4 A CA 1.879 53.770 52.037 -0.243 0.000 0.620 4 A CB -0.855 17.824 19.000 -0.536 0.000 0.821 4 A HN 0.488 nan 8.150 nan 0.000 0.443 5 I N -0.439 119.948 120.570 -0.304 0.000 2.361 5 I HA -0.237 3.933 4.170 0.001 0.000 0.251 5 I C 2.490 178.508 176.117 -0.165 0.000 1.133 5 I CA 1.727 62.900 61.300 -0.213 0.000 1.413 5 I CB -0.247 37.610 38.000 -0.237 0.000 1.073 5 I HN 0.549 nan 8.210 nan 0.000 0.424 6 E N 1.494 121.610 120.200 -0.141 0.000 2.072 6 E HA -0.207 4.143 4.350 0.001 0.000 0.191 6 E C 2.318 178.900 176.600 -0.030 0.000 0.985 6 E CA 1.148 57.490 56.400 -0.096 0.000 0.801 6 E CB -0.031 29.622 29.700 -0.077 0.000 0.750 6 E HN 0.442 nan 8.360 nan 0.000 0.452 7 A N 0.658 123.474 122.820 -0.006 0.000 1.917 7 A HA -0.187 4.134 4.320 0.001 0.000 0.219 7 A C 2.397 180.088 177.584 0.179 0.000 1.182 7 A CA 1.758 53.864 52.037 0.115 0.000 0.633 7 A CB -0.827 18.288 19.000 0.193 0.000 0.819 7 A HN 0.240 nan 8.150 nan 0.000 0.448 8 V N 0.417 120.275 119.914 -0.092 0.000 2.343 8 V HA -0.288 3.832 4.120 0.001 0.000 0.247 8 V C 2.527 178.753 176.094 0.220 0.000 1.051 8 V CA 2.353 64.636 62.300 -0.028 0.000 1.036 8 V CB -0.757 30.965 31.823 -0.169 0.000 0.654 8 V HN 0.678 nan 8.190 nan 0.000 0.451 9 K N 0.126 120.563 120.400 0.061 0.000 2.032 9 K HA -0.262 4.059 4.320 0.001 0.000 0.209 9 K C 1.896 178.551 176.600 0.091 0.000 1.048 9 K CA 2.166 58.489 56.287 0.058 0.000 0.927 9 K CB -0.347 32.100 32.500 -0.088 0.000 0.712 9 K HN 0.452 nan 8.250 nan 0.000 0.441 10 D N 0.197 120.649 120.400 0.086 0.000 2.144 10 D HA -0.173 4.467 4.640 0.001 0.000 0.199 10 D C 1.674 178.043 176.300 0.115 0.000 0.984 10 D CA 0.922 54.961 54.000 0.064 0.000 0.834 10 D CB -0.361 40.489 40.800 0.083 0.000 0.955 10 D HN 0.277 nan 8.370 nan 0.000 0.465 11 F N 1.449 121.480 119.950 0.136 0.000 2.134 11 F HA -0.109 4.419 4.527 0.001 0.000 0.299 11 F C 1.973 177.843 175.800 0.116 0.000 1.097 11 F CA 1.098 59.192 58.000 0.156 0.000 1.264 11 F CB -0.498 38.685 39.000 0.306 0.000 1.001 11 F HN -0.122 nan 8.300 nan 0.000 0.479 12 L N -0.502 120.524 121.223 -0.329 0.000 2.201 12 L HA -0.151 4.190 4.340 0.001 0.000 0.212 12 L C 2.377 179.073 176.870 -0.289 0.000 1.105 12 L CA 0.587 55.205 54.840 -0.371 0.000 0.775 12 L CB -0.668 41.461 42.059 0.116 0.000 0.913 12 L HN 0.066 nan 8.230 nan 0.000 0.440 13 V N 0.115 119.811 119.914 -0.364 0.000 2.307 13 V HA -0.287 3.833 4.120 0.001 0.000 0.245 13 V C 2.561 178.455 176.094 -0.334 0.000 1.045 13 V CA 1.874 63.835 62.300 -0.566 0.000 1.024 13 V CB -0.407 31.104 31.823 -0.520 0.000 0.651 13 V HN 0.436 nan 8.190 nan 0.000 0.449 14 K N -0.167 120.101 120.400 -0.220 0.000 2.097 14 K HA -0.211 4.110 4.320 0.001 0.000 0.206 14 K C 2.149 178.655 176.600 -0.156 0.000 1.049 14 K CA 1.613 57.819 56.287 -0.135 0.000 0.933 14 K CB -0.239 32.242 32.500 -0.032 0.000 0.717 14 K HN 0.325 nan 8.250 nan 0.000 0.442 15 L N 1.780 122.834 121.223 -0.281 0.000 2.042 15 L HA -0.215 4.125 4.340 0.001 0.000 0.210 15 L C 2.537 179.311 176.870 -0.161 0.000 1.076 15 L CA 1.824 56.512 54.840 -0.253 0.000 0.749 15 L CB -0.592 41.155 42.059 -0.519 0.000 0.893 15 L HN 0.352 nan 8.230 nan 0.000 0.432 16 Q N -0.825 118.866 119.800 -0.182 0.000 2.050 16 Q HA -0.250 4.090 4.340 0.001 0.000 0.202 16 Q C 1.785 177.691 176.000 -0.157 0.000 0.980 16 Q CA 2.147 57.858 55.803 -0.154 0.000 0.840 16 Q CB -0.108 28.547 28.738 -0.138 0.000 0.898 16 Q HN 0.543 nan 8.270 nan 0.000 0.424 17 D N 0.659 120.972 120.400 -0.145 0.000 2.104 17 D HA -0.166 4.474 4.640 0.001 0.000 0.194 17 D C 1.519 177.781 176.300 -0.065 0.000 0.994 17 D CA 1.488 55.426 54.000 -0.104 0.000 0.830 17 D CB -0.360 40.386 40.800 -0.090 0.000 0.959 17 D HN 0.337 nan 8.370 nan 0.000 0.452 18 D N -0.058 120.311 120.400 -0.052 0.000 2.117 18 D HA -0.065 4.576 4.640 0.001 0.000 0.197 18 D C 2.307 178.612 176.300 0.008 0.000 0.987 18 D CA 0.408 54.402 54.000 -0.011 0.000 0.829 18 D CB -0.246 40.558 40.800 0.007 0.000 0.961 18 D HN 0.262 nan 8.370 nan 0.000 0.460 19 I N 0.299 120.869 120.570 -0.001 0.000 2.202 19 I HA -0.268 3.902 4.170 0.001 0.000 0.242 19 I C 2.411 178.549 176.117 0.035 0.000 1.091 19 I CA 0.634 61.965 61.300 0.052 0.000 1.368 19 I CB -0.164 37.872 38.000 0.060 0.000 1.058 19 I HN 0.067 nan 8.210 nan 0.000 0.410 20 C N 0.404 119.643 119.300 -0.102 0.000 2.413 20 C HA -0.184 4.276 4.460 0.001 0.000 0.276 20 C C 2.808 177.880 174.990 0.136 0.000 1.248 20 C CA 1.014 59.929 59.018 -0.172 0.000 1.742 20 C CB -1.002 26.463 27.740 -0.458 0.000 2.017 20 C HN 0.517 nan 8.230 nan 0.000 0.481 21 E N 0.790 121.032 120.200 0.071 0.000 2.106 21 E HA -0.147 4.203 4.350 0.001 0.000 0.192 21 E C 2.266 178.921 176.600 0.092 0.000 0.984 21 E CA 1.260 57.713 56.400 0.088 0.000 0.806 21 E CB -0.150 29.576 29.700 0.044 0.000 0.750 21 E HN 0.591 nan 8.360 nan 0.000 0.458 22 A N 1.256 124.125 122.820 0.080 0.000 1.902 22 A HA -0.148 4.172 4.320 0.001 0.000 0.217 22 A C 2.259 179.900 177.584 0.094 0.000 1.181 22 A CA 1.121 53.199 52.037 0.068 0.000 0.623 22 A CB -0.638 18.393 19.000 0.052 0.000 0.818 22 A HN 0.280 nan 8.150 nan 0.000 0.443 23 L N -0.918 120.409 121.223 0.173 0.000 2.093 23 L HA -0.168 4.172 4.340 0.001 0.000 0.208 23 L C 2.579 179.548 176.870 0.165 0.000 1.085 23 L CA 1.423 56.392 54.840 0.215 0.000 0.755 23 L CB -0.571 41.724 42.059 0.393 0.000 0.904 23 L HN 0.461 nan 8.230 nan 0.000 0.435 24 E N 0.292 120.612 120.200 0.201 0.000 2.077 24 E HA -0.224 4.126 4.350 0.001 0.000 0.193 24 E C 2.336 178.970 176.600 0.057 0.000 0.989 24 E CA 1.154 57.620 56.400 0.110 0.000 0.800 24 E CB -0.164 29.623 29.700 0.146 0.000 0.746 24 E HN 0.493 nan 8.360 nan 0.000 0.452 25 A N 1.501 124.355 122.820 0.058 0.000 1.908 25 A HA -0.228 4.092 4.320 0.001 0.000 0.218 25 A C 2.022 179.612 177.584 0.010 0.000 1.181 25 A CA 1.348 53.402 52.037 0.028 0.000 0.627 25 A CB -0.299 18.716 19.000 0.025 0.000 0.818 25 A HN 0.076 nan 8.150 nan 0.000 0.445 26 E N -0.033 120.172 120.200 0.009 0.000 2.072 26 E HA -0.157 4.194 4.350 0.001 0.000 0.191 26 E C 1.739 178.331 176.600 -0.014 0.000 0.985 26 E CA 1.113 57.504 56.400 -0.016 0.000 0.801 26 E CB -0.400 29.279 29.700 -0.036 0.000 0.750 26 E HN 0.716 nan 8.360 nan 0.000 0.452 27 D N -0.944 119.453 120.400 -0.004 0.000 2.077 27 D HA -0.144 4.496 4.640 0.001 0.000 0.196 27 D C 1.397 177.689 176.300 -0.013 0.000 0.986 27 D CA 2.152 56.143 54.000 -0.015 0.000 0.829 27 D CB 0.305 41.087 40.800 -0.031 0.000 0.983 27 D HN 0.290 nan 8.370 nan 0.000 0.453 28 G N 0.741 109.536 108.800 -0.008 0.000 2.284 28 G HA2 -0.341 3.620 3.960 0.001 0.000 0.230 28 G HA3 -0.341 3.620 3.960 0.001 0.000 0.230 28 G C 1.015 175.910 174.900 -0.008 0.000 1.021 28 G CA 0.835 45.932 45.100 -0.006 0.000 0.619 28 G HN 0.519 nan 8.290 nan 0.000 0.510 29 Q N 0.096 119.886 119.800 -0.016 0.000 2.548 29 Q HA 0.673 5.013 4.340 0.001 0.000 0.230 29 Q C 1.335 177.318 176.000 -0.028 0.000 0.899 29 Q CA 1.031 56.823 55.803 -0.018 0.000 0.936 29 Q CB 0.502 29.230 28.738 -0.017 0.000 1.114 29 Q HN 1.057 nan 8.270 nan 0.000 0.606 30 A N 0.829 123.620 122.820 -0.049 0.000 2.320 30 A HA 0.634 4.955 4.320 0.001 0.000 0.334 30 A C -0.359 177.162 177.584 -0.106 0.000 1.147 30 A CA -0.182 51.809 52.037 -0.077 0.000 0.820 30 A CB 1.226 20.164 19.000 -0.103 0.000 1.218 30 A HN 0.356 nan 8.150 nan 0.000 0.482 31 T N -1.443 113.051 114.554 -0.101 0.000 2.916 31 T HA 0.690 5.041 4.350 0.001 0.000 0.292 31 T C -0.534 174.107 174.700 -0.099 0.000 1.055 31 T CA -0.519 61.541 62.100 -0.066 0.000 1.009 31 T CB 0.727 69.607 68.868 0.020 0.000 1.118 31 T HN 0.256 nan 8.240 nan 0.000 0.497 32 F N 1.894 121.864 119.950 0.034 0.000 2.471 32 F HA 0.430 4.957 4.527 0.001 0.000 0.353 32 F C 0.887 176.711 175.800 0.039 0.000 1.113 32 F CA -0.537 57.487 58.000 0.041 0.000 1.262 32 F CB 0.832 39.859 39.000 0.045 0.000 1.146 32 F HN 0.242 nan 8.300 nan 0.000 0.578 33 M N 3.036 122.775 119.600 0.232 0.000 2.205 33 M HA 0.253 4.734 4.480 0.001 0.000 0.344 33 M C -0.383 176.020 176.300 0.171 0.000 1.085 33 M CA -0.429 54.963 55.300 0.154 0.000 1.001 33 M CB 1.362 34.022 32.600 0.101 0.000 1.626 33 M HN 0.582 nan 8.290 nan 0.000 0.442 34 E N 1.613 121.893 120.200 0.133 0.000 2.216 34 E HA 0.226 4.577 4.350 0.001 0.000 0.279 34 E C -1.271 175.403 176.600 0.122 0.000 0.997 34 E CA -0.274 56.201 56.400 0.124 0.000 0.817 34 E CB 1.169 30.923 29.700 0.090 0.000 1.096 34 E HN 0.487 nan 8.360 nan 0.000 0.393 35 D N 4.002 124.494 120.400 0.155 0.000 2.454 35 D HA 0.165 4.805 4.640 0.001 0.000 0.247 35 D C -1.204 175.240 176.300 0.240 0.000 1.129 35 D CA -0.510 53.596 54.000 0.176 0.000 0.877 35 D CB 0.517 41.422 40.800 0.175 0.000 1.082 35 D HN 0.215 nan 8.370 nan 0.000 0.537 36 K N 3.920 124.421 120.400 0.169 0.000 2.258 36 K HA 0.354 4.675 4.320 0.001 0.000 0.284 36 K C -0.171 176.543 176.600 0.189 0.000 1.051 36 K CA -0.679 55.681 56.287 0.121 0.000 0.923 36 K CB 1.573 34.102 32.500 0.048 0.000 1.046 36 K HN 0.480 nan 8.250 nan 0.000 0.474 37 W N 0.755 122.079 121.300 0.040 0.000 3.031 37 W HA 0.428 5.088 4.660 0.000 0.000 0.337 37 W C -0.912 175.610 176.519 0.006 0.000 1.187 37 W CA -0.971 56.386 57.345 0.020 0.000 1.166 37 W CB 0.752 30.222 29.460 0.017 0.000 1.437 37 W HN 0.529 nan 8.180 nan 0.000 0.551 38 T N -0.222 114.474 114.554 0.238 0.000 2.887 38 T HA 0.541 4.892 4.350 0.001 0.000 0.288 38 T C -0.803 174.057 174.700 0.267 0.000 1.021 38 T CA -0.904 61.230 62.100 0.057 0.000 1.000 38 T CB 2.828 71.702 68.868 0.010 0.000 1.034 38 T HN 0.645 nan 8.240 nan 0.000 0.467 39 R N 1.323 121.901 120.500 0.131 0.000 2.368 39 R HA 0.337 4.678 4.340 0.001 0.000 0.302 39 R C -0.460 175.862 176.300 0.037 0.000 1.002 39 R CA -0.557 55.657 56.100 0.190 0.000 0.929 39 R CB 0.954 31.362 30.300 0.180 0.000 1.073 39 R HN 0.770 nan 8.270 nan 0.000 0.464 40 E N 2.539 122.770 120.200 0.051 0.000 2.159 40 E HA 0.181 4.531 4.350 0.001 0.000 0.272 40 E C 0.372 176.976 176.600 0.006 0.000 1.138 40 E CA 1.246 57.656 56.400 0.018 0.000 0.915 40 E CB 0.372 30.087 29.700 0.024 0.000 1.028 40 E HN 0.817 nan 8.360 nan 0.000 0.423 41 G N 2.608 111.391 108.800 -0.028 0.000 2.624 41 G HA2 0.101 4.061 3.960 0.001 0.000 0.190 41 G HA3 0.101 4.061 3.960 0.001 0.000 0.190 41 G C 0.426 175.247 174.900 -0.132 0.000 1.008 41 G CA -0.173 44.907 45.100 -0.033 0.000 0.731 41 G HN 1.310 nan 8.290 nan 0.000 0.478 42 G N -0.914 107.729 108.800 -0.261 0.000 2.542 42 G HA2 0.627 4.588 3.960 0.001 0.000 0.391 42 G HA3 0.627 4.588 3.960 0.001 0.000 0.391 42 G C 0.940 175.170 174.900 -1.117 0.000 1.551 42 G CA 1.226 45.972 45.100 -0.591 0.000 0.946 42 G HN 2.452 nan 8.290 nan 0.000 0.662 43 G N 0.238 108.347 108.800 -1.153 0.000 2.508 43 G HA2 0.544 4.505 3.960 0.001 0.000 0.220 43 G HA3 0.544 4.505 3.960 0.001 0.000 0.220 43 G C 1.143 175.706 174.900 -0.561 0.000 1.287 43 G CA 1.216 45.699 45.100 -1.028 0.000 0.916 43 G HN 3.045 nan 8.290 nan 0.000 0.574 44 G N -2.679 105.746 108.800 -0.626 0.000 2.441 44 G HA2 0.768 4.729 3.960 0.001 0.000 0.222 44 G HA3 0.768 4.729 3.960 0.001 0.000 0.222 44 G C 0.333 174.454 174.900 -1.298 0.000 1.254 44 G CA 1.160 45.619 45.100 -1.068 0.000 0.959 44 G HN 2.849 nan 8.290 nan 0.000 0.474 45 G N -1.333 106.481 108.800 -1.643 0.000 2.489 45 G HA2 0.650 4.610 3.960 0.001 0.000 0.305 45 G HA3 0.650 4.610 3.960 0.001 0.000 0.305 45 G C -1.859 172.722 174.900 -0.531 0.000 1.311 45 G CA -0.688 43.874 45.100 -0.897 0.000 0.813 45 G HN 0.698 nan 8.290 nan 0.000 0.480 46 R N 0.160 120.681 120.500 0.034 0.000 2.473 46 R HA 0.542 4.883 4.340 0.001 0.000 0.303 46 R C -1.169 175.290 176.300 0.264 0.000 1.002 46 R CA -0.607 55.584 56.100 0.151 0.000 0.884 46 R CB 1.973 32.342 30.300 0.115 0.000 1.173 46 R HN 0.396 nan 8.270 nan 0.000 0.464 47 T N 3.938 118.693 114.554 0.336 0.000 2.733 47 T HA 0.341 4.691 4.350 0.001 0.000 0.294 47 T C 0.012 174.829 174.700 0.196 0.000 0.956 47 T CA -0.530 61.734 62.100 0.274 0.000 0.987 47 T CB 0.652 69.688 68.868 0.279 0.000 0.920 47 T HN 0.263 nan 8.240 nan 0.000 0.470 48 R N 2.022 122.614 120.500 0.154 0.000 2.393 48 R HA 0.741 5.081 4.340 0.001 0.000 0.310 48 R C -0.494 176.005 176.300 0.333 0.000 0.968 48 R CA -0.895 55.319 56.100 0.191 0.000 0.867 48 R CB 1.653 31.966 30.300 0.022 0.000 1.124 48 R HN 0.509 nan 8.270 nan 0.000 0.450 49 V N -0.200 119.963 119.914 0.415 0.000 2.962 49 V HA 0.690 4.810 4.120 0.001 0.000 0.313 49 V C -0.643 175.562 176.094 0.185 0.000 1.099 49 V CA -1.151 61.367 62.300 0.364 0.000 0.971 49 V CB 2.234 34.172 31.823 0.191 0.000 1.028 49 V HN 0.838 nan 8.190 nan 0.000 0.430 50 M N 4.415 123.980 119.600 -0.058 0.000 2.327 50 M HA 0.799 5.279 4.480 0.001 0.000 0.298 50 M C -1.465 174.759 176.300 -0.127 0.000 1.065 50 M CA -0.687 54.421 55.300 -0.320 0.000 0.916 50 M CB 1.910 34.014 32.600 -0.827 0.000 1.630 50 M HN 1.053 nan 8.290 nan 0.000 0.442 51 V N 2.456 122.313 119.914 -0.094 0.000 2.680 51 V HA 0.621 4.741 4.120 0.001 0.000 0.309 51 V C -0.087 175.974 176.094 -0.054 0.000 1.052 51 V CA -0.753 61.519 62.300 -0.047 0.000 0.908 51 V CB 1.706 33.518 31.823 -0.019 0.000 1.001 51 V HN 1.063 nan 8.190 nan 0.000 0.431 52 N N 1.647 120.324 118.700 -0.039 0.000 2.735 52 N HA -0.144 4.597 4.740 0.001 0.000 0.248 52 N C 0.528 176.017 175.510 -0.035 0.000 1.083 52 N CA 1.316 54.348 53.050 -0.031 0.000 0.703 52 N CB -1.011 37.463 38.487 -0.023 0.000 1.005 52 N HN 1.411 nan 8.380 nan 0.000 0.550 53 G N -0.780 107.991 108.800 -0.049 0.000 2.621 53 G HA2 0.523 4.483 3.960 0.001 0.000 0.271 53 G HA3 0.523 4.483 3.960 0.001 0.000 0.271 53 G C 1.104 175.990 174.900 -0.024 0.000 1.236 53 G CA 0.162 45.234 45.100 -0.047 0.000 0.958 53 G HN 0.271 nan 8.290 nan 0.000 0.512 54 A N -1.359 121.451 122.820 -0.017 0.000 2.015 54 A HA 0.165 4.486 4.320 0.001 0.000 0.219 54 A C 1.992 179.579 177.584 0.004 0.000 1.163 54 A CA 2.010 54.047 52.037 0.001 0.000 0.646 54 A CB -0.123 18.877 19.000 0.001 0.000 0.806 54 A HN 0.497 nan 8.150 nan 0.000 0.448 55 V N -1.310 118.598 119.914 -0.010 0.000 3.058 55 V HA 0.260 4.381 4.120 0.001 0.000 0.233 55 V C 0.504 176.593 176.094 -0.008 0.000 1.255 55 V CA 0.167 62.461 62.300 -0.009 0.000 1.267 55 V CB 0.009 31.824 31.823 -0.013 0.000 1.049 55 V HN 0.345 nan 8.190 nan 0.000 0.486 56 I N 1.345 121.910 120.570 -0.010 0.000 2.304 56 I HA 0.233 4.404 4.170 0.001 0.000 0.291 56 I C 1.310 177.417 176.117 -0.015 0.000 1.018 56 I CA 0.249 61.553 61.300 0.006 0.000 1.260 56 I CB 1.671 39.676 38.000 0.009 0.000 1.390 56 I HN 0.236 nan 8.210 nan 0.000 0.475 57 E N 5.675 125.875 120.200 -0.001 0.000 2.086 57 E HA -0.003 4.347 4.350 0.001 0.000 0.190 57 E C 0.510 177.112 176.600 0.003 0.000 0.975 57 E CA 0.812 57.203 56.400 -0.014 0.000 0.813 57 E CB 0.532 30.211 29.700 -0.035 0.000 0.768 57 E HN 0.466 nan 8.360 nan 0.000 0.457 58 K N -0.234 120.197 120.400 0.052 0.000 2.601 58 K HA 0.438 4.758 4.320 0.001 0.000 0.249 58 K C -1.346 175.328 176.600 0.124 0.000 0.966 58 K CA -0.422 55.917 56.287 0.087 0.000 0.827 58 K CB 1.843 34.414 32.500 0.119 0.000 1.178 58 K HN 0.140 nan 8.250 nan 0.000 0.437 59 G N 1.107 109.971 108.800 0.106 0.000 2.571 59 G HA2 0.738 4.699 3.960 0.001 0.000 0.304 59 G HA3 0.738 4.699 3.960 0.001 0.000 0.304 59 G C -1.117 173.943 174.900 0.267 0.000 1.314 59 G CA -1.066 44.140 45.100 0.178 0.000 0.975 59 G HN 0.604 nan 8.290 nan 0.000 0.485 60 G N -0.820 108.139 108.800 0.265 0.000 2.741 60 G HA2 0.552 4.512 3.960 0.001 0.000 0.293 60 G HA3 0.552 4.512 3.960 0.001 0.000 0.293 60 G C -1.504 173.487 174.900 0.151 0.000 1.457 60 G CA -0.378 44.865 45.100 0.239 0.000 1.098 60 G HN 0.955 nan 8.290 nan 0.000 0.536 61 V N 3.270 123.226 119.914 0.070 0.000 2.398 61 V HA 0.382 4.502 4.120 0.001 0.000 0.282 61 V C -0.869 175.222 176.094 -0.004 0.000 1.014 61 V CA -1.276 60.995 62.300 -0.049 0.000 0.838 61 V CB 1.144 32.823 31.823 -0.240 0.000 1.018 61 V HN 0.655 nan 8.190 nan 0.000 0.432 62 N N 3.434 122.171 118.700 0.061 0.000 2.487 62 N HA 0.625 5.366 4.740 0.001 0.000 0.292 62 N C -0.926 174.680 175.510 0.161 0.000 1.108 62 N CA -0.331 52.800 53.050 0.135 0.000 0.956 62 N CB 2.244 40.829 38.487 0.163 0.000 1.176 62 N HN 0.639 nan 8.380 nan 0.000 0.484 63 F N 0.590 120.561 119.950 0.036 0.000 2.532 63 F HA 0.659 5.187 4.527 0.001 0.000 0.321 63 F C -0.556 175.266 175.800 0.037 0.000 1.089 63 F CA -0.526 57.478 58.000 0.006 0.000 0.926 63 F CB 1.254 40.224 39.000 -0.051 0.000 1.168 63 F HN 0.499 nan 8.300 nan 0.000 0.459 64 S N 3.877 119.010 115.700 -0.945 0.000 2.556 64 S HA 0.421 4.891 4.470 0.001 0.000 0.271 64 S C -1.745 172.307 174.600 -0.913 0.000 1.135 64 S CA -0.700 57.049 58.200 -0.753 0.000 0.858 64 S CB 1.596 64.711 63.200 -0.142 0.000 1.114 64 S HN 1.006 nan 8.310 nan 0.000 0.468 65 H N 0.856 119.541 119.070 -0.641 0.000 3.177 65 H HA 0.576 5.133 4.556 0.001 0.000 0.314 65 H C -1.908 173.303 175.328 -0.195 0.000 1.059 65 H CA -0.514 55.348 56.048 -0.311 0.000 1.515 65 H CB 1.086 30.783 29.762 -0.109 0.000 1.672 65 H HN 0.543 nan 8.280 nan 0.000 0.514 66 V N 6.499 126.265 119.914 -0.246 0.000 2.547 66 V HA 0.378 4.498 4.120 0.001 0.000 0.299 66 V C -1.014 174.849 176.094 -0.384 0.000 1.040 66 V CA -0.431 61.661 62.300 -0.348 0.000 0.913 66 V CB 1.303 33.126 31.823 -0.001 0.000 0.992 66 V HN 0.683 nan 8.190 nan 0.000 0.449 67 Y N 1.643 121.620 120.300 -0.538 0.000 2.624 67 Y HA 0.965 5.515 4.550 0.001 0.000 0.334 67 Y C -0.110 175.249 175.900 -0.902 0.000 1.155 67 Y CA -0.487 57.096 58.100 -0.861 0.000 1.046 67 Y CB 1.588 39.679 38.460 -0.615 0.000 1.316 67 Y HN 0.974 nan 8.280 nan 0.000 0.457 68 G N 0.859 109.074 108.800 -0.975 0.000 2.323 68 G HA2 0.350 4.310 3.960 0.001 0.000 0.291 68 G HA3 0.350 4.310 3.960 0.001 0.000 0.291 68 G C -2.182 172.602 174.900 -0.194 0.000 1.278 68 G CA -1.487 43.354 45.100 -0.431 0.000 0.860 68 G HN 0.594 nan 8.290 nan 0.000 0.504 69 K N 0.372 120.811 120.400 0.066 0.000 2.227 69 K HA 0.567 4.888 4.320 0.001 0.000 0.280 69 K C 0.378 177.151 176.600 0.288 0.000 1.041 69 K CA 0.458 56.837 56.287 0.153 0.000 0.905 69 K CB 1.335 33.890 32.500 0.092 0.000 1.068 69 K HN 1.924 nan 8.250 nan 0.000 0.470 70 G N 1.772 110.747 108.800 0.293 0.000 2.767 70 G HA2 -0.176 3.785 3.960 0.001 0.000 0.686 70 G HA3 -0.176 3.785 3.960 0.001 0.000 0.686 70 G C -1.159 173.846 174.900 0.175 0.000 1.213 70 G CA -0.990 44.240 45.100 0.216 0.000 0.803 70 G HN 0.259 nan 8.290 nan 0.000 0.603 83 T N 1.021 115.625 114.554 0.083 0.000 2.799 83 T HA 0.399 4.749 4.350 0.001 0.000 0.296 83 T C 1.133 175.879 174.700 0.077 0.000 0.947 83 T CA 1.260 63.403 62.100 0.071 0.000 1.141 83 T CB 0.863 69.763 68.868 0.053 0.000 0.891 83 T HN 0.751 nan 8.240 nan 0.000 0.533 84 G N 2.635 111.486 108.800 0.084 0.000 2.273 84 G HA2 -0.255 3.706 3.960 0.001 0.000 0.280 84 G HA3 -0.255 3.706 3.960 0.001 0.000 0.280 84 G C 0.423 175.390 174.900 0.112 0.000 1.047 84 G CA -0.280 44.875 45.100 0.093 0.000 0.869 84 G HN 0.837 nan 8.290 nan 0.000 0.502 85 C N 0.508 119.892 119.300 0.140 0.000 2.466 85 C HA 0.442 4.902 4.460 0.001 0.000 0.379 85 C C 0.935 176.053 174.990 0.213 0.000 1.251 85 C CA -0.986 58.125 59.018 0.155 0.000 2.263 85 C CB 0.353 28.194 27.740 0.169 0.000 2.511 85 C HN 0.628 nan 8.230 nan 0.000 0.573 86 N N 2.243 121.034 118.700 0.151 0.000 2.454 86 N HA 0.367 5.107 4.740 0.001 0.000 0.254 86 N C -0.633 174.973 175.510 0.160 0.000 1.228 86 N CA 0.355 53.479 53.050 0.123 0.000 0.900 86 N CB 0.113 38.612 38.487 0.019 0.000 1.089 86 N HN 0.629 nan 8.380 nan 0.000 0.449 87 F N -1.352 118.570 119.950 -0.048 0.000 2.603 87 F HA 0.620 5.147 4.527 0.001 0.000 0.317 87 F C -0.727 174.964 175.800 -0.180 0.000 1.066 87 F CA -1.070 56.813 58.000 -0.195 0.000 0.941 87 F CB 1.567 40.464 39.000 -0.172 0.000 1.291 87 F HN 0.195 nan 8.300 nan 0.000 0.472 88 Q N 1.517 121.154 119.800 -0.272 0.000 2.305 88 Q HA 0.739 5.080 4.340 0.001 0.000 0.271 88 Q C -1.598 174.295 176.000 -0.178 0.000 1.046 88 Q CA -1.308 54.400 55.803 -0.159 0.000 0.798 88 Q CB 2.635 31.342 28.738 -0.051 0.000 1.286 88 Q HN 1.022 nan 8.270 nan 0.000 0.435 89 A N 3.501 126.358 122.820 0.061 0.000 2.359 89 A HA 0.856 5.177 4.320 0.001 0.000 0.303 89 A C -0.700 176.961 177.584 0.127 0.000 1.066 89 A CA -0.662 51.431 52.037 0.094 0.000 0.730 89 A CB 0.974 20.137 19.000 0.272 0.000 1.211 89 A HN 0.760 nan 8.150 nan 0.000 0.439 90 M N 1.691 121.308 119.600 0.028 0.000 2.501 90 M HA 0.928 5.409 4.480 0.001 0.000 0.293 90 M C -0.265 175.994 176.300 -0.069 0.000 1.192 90 M CA -0.441 54.823 55.300 -0.060 0.000 0.886 90 M CB 2.403 34.935 32.600 -0.113 0.000 1.710 90 M HN 1.348 nan 8.290 nan 0.000 0.457 91 G N 0.772 109.477 108.800 -0.158 0.000 2.489 91 G HA2 0.536 4.496 3.960 0.001 0.000 0.291 91 G HA3 0.536 4.496 3.960 0.001 0.000 0.291 91 G C -2.407 172.461 174.900 -0.054 0.000 1.487 91 G CA -0.664 44.405 45.100 -0.051 0.000 0.795 91 G HN 0.697 nan 8.290 nan 0.000 0.513 92 V N 0.946 120.866 119.914 0.010 0.000 2.540 92 V HA 0.826 4.947 4.120 0.001 0.000 0.302 92 V C 0.093 176.169 176.094 -0.030 0.000 1.035 92 V CA -0.277 62.033 62.300 0.016 0.000 0.873 92 V CB 1.720 33.546 31.823 0.004 0.000 0.992 92 V HN 1.334 nan 8.190 nan 0.000 0.428 93 S N 5.415 121.105 115.700 -0.017 0.000 2.570 93 S HA 0.970 5.441 4.470 0.001 0.000 0.286 93 S C -1.083 173.491 174.600 -0.043 0.000 1.099 93 S CA -0.852 57.324 58.200 -0.040 0.000 0.913 93 S CB 2.181 65.416 63.200 0.058 0.000 1.085 93 S HN 1.014 nan 8.310 nan 0.000 0.480 94 L N -1.249 119.914 121.223 -0.100 0.000 2.506 94 L HA 0.981 5.321 4.340 0.001 0.000 0.257 94 L C -1.712 175.150 176.870 -0.013 0.000 0.964 94 L CA -0.885 53.913 54.840 -0.070 0.000 0.836 94 L CB 1.590 43.548 42.059 -0.168 0.000 1.384 94 L HN 0.536 nan 8.230 nan 0.000 0.410 95 V N 3.165 123.097 119.914 0.031 0.000 2.686 95 V HA 0.627 4.747 4.120 0.001 0.000 0.306 95 V C -0.786 175.241 176.094 -0.111 0.000 1.065 95 V CA -0.310 61.973 62.300 -0.028 0.000 0.894 95 V CB 1.991 33.825 31.823 0.019 0.000 1.004 95 V HN 0.644 nan 8.190 nan 0.000 0.424 96 I N 4.139 124.593 120.570 -0.193 0.000 2.418 96 I HA 0.472 4.643 4.170 0.001 0.000 0.287 96 I C -0.618 175.375 176.117 -0.208 0.000 1.008 96 I CA -0.455 60.798 61.300 -0.078 0.000 1.104 96 I CB 1.610 39.686 38.000 0.127 0.000 1.264 96 I HN 0.604 nan 8.210 nan 0.000 0.438 97 H N 6.162 125.252 119.070 0.034 0.000 2.725 97 H HA 0.383 4.939 4.556 0.001 0.000 0.283 97 H C -2.432 172.895 175.328 -0.001 0.000 1.110 97 H CA -1.882 54.157 56.048 -0.016 0.000 1.289 97 H CB 1.424 31.143 29.762 -0.071 0.000 1.400 97 H HN 0.200 nan 8.280 nan 0.000 0.493 98 P HA 0.049 nan 4.420 nan 0.000 0.272 98 P C 1.217 178.486 177.300 -0.052 0.000 1.230 98 P CA -0.350 62.781 63.100 0.051 0.000 0.788 98 P CB 1.829 33.572 31.700 0.071 0.000 0.949 99 K N 1.608 121.955 120.400 -0.088 0.000 2.025 99 K HA -0.095 4.226 4.320 0.001 0.000 0.207 99 K C 0.794 177.170 176.600 -0.373 0.000 1.049 99 K CA 0.897 57.082 56.287 -0.170 0.000 0.933 99 K CB -0.200 32.242 32.500 -0.096 0.000 0.714 99 K HN 0.359 nan 8.250 nan 0.000 0.438 100 N N 1.187 119.669 118.700 -0.364 0.000 2.452 100 N HA 0.021 4.761 4.740 0.001 0.000 0.266 100 N C -2.191 173.103 175.510 -0.359 0.000 1.175 100 N CA -1.539 51.179 53.050 -0.553 0.000 0.945 100 N CB 1.451 39.819 38.487 -0.198 0.000 1.063 100 N HN -0.018 nan 8.380 nan 0.000 0.472 101 P HA -0.085 nan 4.420 nan 0.000 0.225 101 P C 0.482 177.760 177.300 -0.036 0.000 1.148 101 P CA 1.168 64.113 63.100 -0.259 0.000 0.779 101 P CB 0.105 31.677 31.700 -0.213 0.000 0.780 102 H N -1.737 117.377 119.070 0.073 0.000 2.547 102 H HA 0.128 4.684 4.556 0.001 0.000 0.266 102 H C 0.329 175.712 175.328 0.090 0.000 0.988 102 H CA 0.363 56.481 56.048 0.117 0.000 1.147 102 H CB 0.020 29.804 29.762 0.036 0.000 1.365 102 H HN 0.024 nan 8.280 nan 0.000 0.589 103 V N 3.399 123.402 119.914 0.150 0.000 2.394 103 V HA 0.206 4.327 4.120 0.001 0.000 0.282 103 V C -2.048 174.159 176.094 0.188 0.000 1.031 103 V CA -1.971 60.399 62.300 0.116 0.000 0.881 103 V CB 1.757 33.614 31.823 0.057 0.000 0.982 103 V HN 0.002 nan 8.190 nan 0.000 0.451 104 P HA 0.182 nan 4.420 nan 0.000 0.272 104 P C 0.127 177.522 177.300 0.158 0.000 1.230 104 P CA -0.072 63.084 63.100 0.092 0.000 0.788 104 P CB 0.335 32.011 31.700 -0.040 0.000 0.949 105 T N 1.214 115.778 114.554 0.016 0.000 2.918 105 T HA 0.398 4.749 4.350 0.001 0.000 0.302 105 T C 0.349 174.911 174.700 -0.230 0.000 1.045 105 T CA 0.185 62.231 62.100 -0.089 0.000 1.114 105 T CB -0.065 68.680 68.868 -0.204 0.000 0.965 105 T HN 0.574 nan 8.240 nan 0.000 0.540 106 S N 1.661 117.171 115.700 -0.317 0.000 2.685 106 S HA 0.660 5.130 4.470 0.001 0.000 0.282 106 S C -1.368 173.154 174.600 -0.130 0.000 1.159 106 S CA -0.979 57.030 58.200 -0.319 0.000 0.833 106 S CB 2.235 64.985 63.200 -0.750 0.000 1.151 106 S HN 0.921 nan 8.310 nan 0.000 0.485 107 H N -0.148 118.831 119.070 -0.152 0.000 3.046 107 H HA 0.704 5.260 4.556 0.001 0.000 0.361 107 H C -1.700 173.526 175.328 -0.170 0.000 1.235 107 H CA -0.342 55.618 56.048 -0.148 0.000 1.146 107 H CB 1.669 31.390 29.762 -0.068 0.000 1.859 107 H HN 1.221 nan 8.280 nan 0.000 0.548 108 A N 3.373 125.587 122.820 -1.010 0.000 2.606 108 A HA 0.489 4.809 4.320 0.001 0.000 0.293 108 A C -1.552 175.592 177.584 -0.732 0.000 1.082 108 A CA -0.781 50.771 52.037 -0.809 0.000 0.685 108 A CB 2.215 20.735 19.000 -0.800 0.000 1.284 108 A HN 0.700 nan 8.150 nan 0.000 0.408 109 N N -0.230 118.223 118.700 -0.412 0.000 2.452 109 N HA 0.525 5.266 4.740 0.001 0.000 0.277 109 N C -1.850 173.555 175.510 -0.175 0.000 1.078 109 N CA 0.100 53.005 53.050 -0.241 0.000 0.947 109 N CB 2.159 40.551 38.487 -0.159 0.000 1.655 109 N HN 1.389 nan 8.380 nan 0.000 0.490 110 V N 0.922 120.793 119.914 -0.071 0.000 2.760 110 V HA 0.869 4.990 4.120 0.001 0.000 0.309 110 V C -0.599 175.543 176.094 0.080 0.000 1.077 110 V CA -0.884 61.434 62.300 0.029 0.000 0.910 110 V CB 1.758 33.694 31.823 0.189 0.000 1.008 110 V HN 0.840 nan 8.190 nan 0.000 0.424 111 R N 3.263 123.838 120.500 0.125 0.000 2.716 111 R HA 0.891 5.232 4.340 0.001 0.000 0.271 111 R C -2.340 174.037 176.300 0.128 0.000 1.028 111 R CA -0.936 55.226 56.100 0.103 0.000 0.883 111 R CB 2.205 32.517 30.300 0.020 0.000 1.250 111 R HN 0.815 nan 8.270 nan 0.000 0.465 112 L N 1.176 122.375 121.223 -0.041 0.000 2.401 112 L HA 0.660 5.001 4.340 0.001 0.000 0.266 112 L C -1.802 174.920 176.870 -0.247 0.000 0.991 112 L CA -0.772 53.859 54.840 -0.348 0.000 0.818 112 L CB 2.143 43.884 42.059 -0.530 0.000 1.321 112 L HN 0.710 nan 8.230 nan 0.000 0.413 113 F N 4.922 124.532 119.950 -0.567 0.000 2.520 113 F HA 0.826 5.354 4.527 0.001 0.000 0.322 113 F C -1.226 174.298 175.800 -0.460 0.000 1.103 113 F CA -0.528 57.135 58.000 -0.562 0.000 0.926 113 F CB 1.877 40.290 39.000 -0.978 0.000 1.154 113 F HN 0.263 nan 8.300 nan 0.000 0.453 114 V N 4.802 124.215 119.914 -0.835 0.000 2.577 114 V HA 0.780 4.901 4.120 0.001 0.000 0.303 114 V C -0.802 174.988 176.094 -0.507 0.000 1.042 114 V CA -0.771 61.272 62.300 -0.429 0.000 0.872 114 V CB 1.511 33.199 31.823 -0.225 0.000 0.998 114 V HN 0.978 nan 8.190 nan 0.000 0.423 115 A N 4.091 126.829 122.820 -0.136 0.000 2.310 115 A HA 0.753 5.074 4.320 0.001 0.000 0.304 115 A C -0.132 177.496 177.584 0.073 0.000 1.231 115 A CA -0.617 51.437 52.037 0.028 0.000 0.799 115 A CB 0.648 19.800 19.000 0.253 0.000 1.162 115 A HN 0.941 nan 8.150 nan 0.000 0.486 116 E N 2.436 122.660 120.200 0.041 0.000 2.319 116 E HA 0.675 5.026 4.350 0.001 0.000 0.268 116 E C -0.689 175.947 176.600 0.060 0.000 1.050 116 E CA -0.748 55.678 56.400 0.042 0.000 0.878 116 E CB 1.179 30.879 29.700 0.000 0.000 1.066 116 E HN 0.563 nan 8.360 nan 0.000 0.406 117 R N 1.562 122.095 120.500 0.056 0.000 2.538 117 R HA 0.203 4.544 4.340 0.001 0.000 0.292 117 R C -0.853 175.471 176.300 0.040 0.000 1.008 117 R CA -0.908 55.225 56.100 0.056 0.000 0.896 117 R CB 1.789 32.129 30.300 0.066 0.000 1.187 117 R HN 0.558 nan 8.270 nan 0.000 0.440 118 E N 1.456 121.676 120.200 0.034 0.000 2.415 118 E HA 0.049 4.400 4.350 0.001 0.000 0.260 118 E C 0.956 177.572 176.600 0.027 0.000 1.016 118 E CA 1.444 57.859 56.400 0.025 0.000 0.924 118 E CB 1.213 30.927 29.700 0.022 0.000 0.961 118 E HN 0.917 nan 8.360 nan 0.000 0.459 119 G N 4.796 113.610 108.800 0.024 0.000 2.956 119 G HA2 -0.218 3.742 3.960 0.001 0.000 0.210 119 G HA3 -0.218 3.742 3.960 0.001 0.000 0.210 119 G C 0.349 175.268 174.900 0.030 0.000 1.316 119 G CA -0.142 44.972 45.100 0.025 0.000 0.819 119 G HN 0.424 nan 8.290 nan 0.000 0.544 120 K N 2.358 122.780 120.400 0.038 0.000 2.090 120 K HA 0.466 4.786 4.320 0.001 0.000 0.249 120 K C 0.732 177.366 176.600 0.057 0.000 0.995 120 K CA -0.121 56.194 56.287 0.047 0.000 0.914 120 K CB 1.030 33.560 32.500 0.051 0.000 1.057 120 K HN 0.834 nan 8.250 nan 0.000 0.462 121 E N 1.842 122.085 120.200 0.071 0.000 2.404 121 E HA 0.138 4.489 4.350 0.001 0.000 0.261 121 E C -2.173 174.500 176.600 0.121 0.000 1.074 121 E CA -1.668 54.790 56.400 0.097 0.000 0.917 121 E CB -0.251 29.523 29.700 0.123 0.000 0.965 121 E HN 0.178 nan 8.360 nan 0.000 0.433 122 P HA 0.019 nan 4.420 nan 0.000 0.275 122 P C -0.495 176.955 177.300 0.249 0.000 1.228 122 P CA -0.409 62.801 63.100 0.183 0.000 0.786 122 P CB 0.807 32.608 31.700 0.168 0.000 0.927 123 V N 4.131 124.165 119.914 0.200 0.000 2.498 123 V HA 0.346 4.466 4.120 0.001 0.000 0.279 123 V C 0.207 176.464 176.094 0.271 0.000 1.048 123 V CA 0.122 62.528 62.300 0.178 0.000 0.967 123 V CB 0.048 32.009 31.823 0.230 0.000 0.988 123 V HN 0.673 nan 8.190 nan 0.000 0.473 124 W N 5.050 126.496 121.300 0.243 0.000 3.167 124 W HA 0.717 5.378 4.660 0.001 0.000 0.324 124 W C -1.847 174.864 176.519 0.320 0.000 1.230 124 W CA -1.505 55.904 57.345 0.106 0.000 1.184 124 W CB 1.291 30.797 29.460 0.077 0.000 1.414 124 W HN 0.756 nan 8.180 nan 0.000 0.551 125 W N 0.993 122.520 121.300 0.379 0.000 3.066 125 W HA 0.771 5.432 4.660 0.001 0.000 0.330 125 W C -2.376 174.253 176.519 0.182 0.000 1.253 125 W CA -1.590 55.942 57.345 0.312 0.000 1.187 125 W CB 0.535 30.058 29.460 0.105 0.000 1.434 125 W HN 0.231 nan 8.180 nan 0.000 0.572 126 F N 1.211 121.476 119.950 0.525 0.000 2.509 126 F HA 0.935 5.462 4.527 0.001 0.000 0.334 126 F C 0.921 176.920 175.800 0.331 0.000 1.060 126 F CA -0.320 57.884 58.000 0.341 0.000 0.997 126 F CB 2.272 41.469 39.000 0.330 0.000 1.271 126 F HN 0.737 nan 8.300 nan 0.000 0.488 127 G N -0.816 108.165 108.800 0.302 0.000 2.646 127 G HA2 0.598 4.559 3.960 0.001 0.000 0.291 127 G HA3 0.598 4.559 3.960 0.001 0.000 0.291 127 G C -1.021 173.405 174.900 -0.790 0.000 1.445 127 G CA -0.147 44.759 45.100 -0.323 0.000 0.814 127 G HN 1.157 nan 8.290 nan 0.000 0.495 128 G N -1.761 106.036 108.800 -1.673 0.000 2.332 128 G HA2 0.751 4.712 3.960 0.001 0.000 0.265 128 G HA3 0.751 4.712 3.960 0.001 0.000 0.265 128 G C 0.074 174.148 174.900 -1.376 0.000 1.329 128 G CA 1.083 45.438 45.100 -1.242 0.000 0.949 128 G HN 2.749 nan 8.290 nan 0.000 0.476 129 G N -2.003 106.481 108.800 -0.526 0.000 2.357 129 G HA2 0.669 4.630 3.960 0.001 0.000 0.289 129 G HA3 0.669 4.630 3.960 0.001 0.000 0.289 129 G C -1.022 173.869 174.900 -0.014 0.000 1.302 129 G CA 0.359 45.343 45.100 -0.193 0.000 0.936 129 G HN 2.308 nan 8.290 nan 0.000 0.513 130 F N -0.437 119.563 119.950 0.082 0.000 2.668 130 F HA 0.866 5.394 4.527 0.001 0.000 0.309 130 F C -1.095 174.872 175.800 0.277 0.000 1.117 130 F CA -0.785 57.274 58.000 0.098 0.000 0.951 130 F CB 2.080 41.156 39.000 0.127 0.000 1.323 130 F HN 0.868 nan 8.300 nan 0.000 0.451 131 D N 1.212 121.957 120.400 0.574 0.000 2.654 131 D HA 0.501 5.141 4.640 0.001 0.000 0.231 131 D C -2.198 174.130 176.300 0.047 0.000 1.239 131 D CA -0.428 53.772 54.000 0.332 0.000 0.790 131 D CB 2.768 43.531 40.800 -0.061 0.000 1.480 131 D HN 0.744 nan 8.370 nan 0.000 0.442 132 L N 0.329 121.373 121.223 -0.298 0.000 2.356 132 L HA 0.492 4.832 4.340 0.001 0.000 0.277 132 L C -0.742 175.924 176.870 -0.341 0.000 0.996 132 L CA 0.132 54.638 54.840 -0.557 0.000 0.822 132 L CB 2.064 43.406 42.059 -1.195 0.000 1.256 132 L HN 0.530 nan 8.230 nan 0.000 0.413 133 T N 6.146 120.508 114.554 -0.318 0.000 3.155 133 T HA 0.420 4.770 4.350 0.001 0.000 0.384 133 T C -2.636 171.737 174.700 -0.544 0.000 1.351 133 T CA -0.971 60.923 62.100 -0.343 0.000 1.198 133 T CB 0.677 69.395 68.868 -0.250 0.000 1.106 133 T HN 0.365 nan 8.240 nan 0.000 0.564 134 P HA 0.333 nan 4.420 nan 0.000 0.276 134 P C -0.378 176.558 177.300 -0.606 0.000 1.261 134 P CA -0.435 62.406 63.100 -0.432 0.000 0.800 134 P CB 1.314 32.839 31.700 -0.292 0.000 1.066 135 Y N -1.784 118.475 120.300 -0.068 0.000 2.678 135 Y HA 0.243 4.794 4.550 0.001 0.000 0.274 135 Y C 0.795 176.588 175.900 -0.178 0.000 1.114 135 Y CA 0.515 58.572 58.100 -0.072 0.000 1.274 135 Y CB -0.283 38.139 38.460 -0.064 0.000 1.438 135 Y HN 0.143 nan 8.280 nan 0.000 0.493 136 Y N 1.463 121.900 120.300 0.227 0.000 2.931 136 Y HA 0.639 5.190 4.550 0.001 0.000 0.330 136 Y C 0.315 176.187 175.900 -0.047 0.000 1.115 136 Y CA -1.468 56.702 58.100 0.117 0.000 1.283 136 Y CB 0.054 38.624 38.460 0.183 0.000 1.215 136 Y HN 0.027 nan 8.280 nan 0.000 0.534 137 A N 1.698 124.347 122.820 -0.285 0.000 2.386 137 A HA 0.621 4.942 4.320 0.001 0.000 0.248 137 A C -0.390 176.862 177.584 -0.553 0.000 1.082 137 A CA -0.314 51.351 52.037 -0.621 0.000 0.789 137 A CB 0.451 18.705 19.000 -1.243 0.000 1.025 137 A HN 0.390 nan 8.150 nan 0.000 0.490 138 V N 1.642 121.400 119.914 -0.260 0.000 2.656 138 V HA 0.222 4.343 4.120 0.001 0.000 0.307 138 V C 1.153 177.369 176.094 0.203 0.000 1.051 138 V CA -0.199 62.130 62.300 0.050 0.000 0.893 138 V CB 1.506 33.373 31.823 0.072 0.000 0.999 138 V HN 1.159 nan 8.190 nan 0.000 0.426 139 E N 3.569 124.046 120.200 0.462 0.000 2.048 139 E HA -0.283 4.067 4.350 0.001 0.000 0.202 139 E C 1.961 178.758 176.600 0.328 0.000 1.021 139 E CA 2.465 59.190 56.400 0.541 0.000 0.825 139 E CB -0.068 29.920 29.700 0.479 0.000 0.756 139 E HN 0.878 nan 8.360 nan 0.000 0.454 140 E N -0.500 119.845 120.200 0.242 0.000 2.204 140 E HA -0.213 4.137 4.350 0.001 0.000 0.194 140 E C 1.147 177.860 176.600 0.188 0.000 0.989 140 E CA 1.442 57.963 56.400 0.203 0.000 0.824 140 E CB -0.153 29.635 29.700 0.147 0.000 0.756 140 E HN 0.261 nan 8.360 nan 0.000 0.477 141 D N 0.608 121.086 120.400 0.131 0.000 2.162 141 D HA -0.061 4.580 4.640 0.001 0.000 0.203 141 D C 1.966 178.333 176.300 0.111 0.000 0.967 141 D CA 1.036 55.113 54.000 0.128 0.000 0.840 141 D CB -0.529 40.298 40.800 0.045 0.000 0.972 141 D HN 0.285 nan 8.370 nan 0.000 0.482 142 C N 1.362 120.608 119.300 -0.091 0.000 2.429 142 C HA -0.099 4.362 4.460 0.001 0.000 0.277 142 C C 2.540 177.455 174.990 -0.125 0.000 1.262 142 C CA 0.807 59.569 59.018 -0.426 0.000 1.733 142 C CB -0.832 26.092 27.740 -1.359 0.000 2.010 142 C HN 0.437 nan 8.230 nan 0.000 0.483 143 R N -0.508 120.076 120.500 0.140 0.000 2.127 143 R HA -0.068 4.273 4.340 0.001 0.000 0.217 143 R C 2.243 178.744 176.300 0.334 0.000 1.074 143 R CA 1.239 57.557 56.100 0.363 0.000 0.991 143 R CB -0.980 29.580 30.300 0.433 0.000 0.895 143 R HN 0.527 nan 8.270 nan 0.000 0.450 144 Y N 1.427 121.847 120.300 0.201 0.000 2.165 144 Y HA -0.233 4.317 4.550 0.001 0.000 0.286 144 Y C 1.927 177.953 175.900 0.210 0.000 1.155 144 Y CA 1.395 59.597 58.100 0.171 0.000 1.164 144 Y CB -0.396 38.141 38.460 0.128 0.000 0.978 144 Y HN 0.034 nan 8.280 nan 0.000 0.513 145 F N 0.106 120.100 119.950 0.073 0.000 2.102 145 F HA -0.256 4.272 4.527 0.001 0.000 0.298 145 F C 2.635 178.450 175.800 0.026 0.000 1.105 145 F CA 2.254 60.264 58.000 0.017 0.000 1.239 145 F CB -0.594 38.455 39.000 0.081 0.000 0.991 145 F HN 0.176 nan 8.300 nan 0.000 0.474 146 H N -1.339 117.876 119.070 0.243 0.000 2.428 146 H HA -0.109 4.448 4.556 0.001 0.000 0.296 146 H C 2.049 177.377 175.328 0.001 0.000 1.062 146 H CA 1.394 57.582 56.048 0.233 0.000 1.350 146 H CB -0.086 29.923 29.762 0.411 0.000 1.403 146 H HN 0.281 nan 8.280 nan 0.000 0.533 147 Q N 0.904 120.741 119.800 0.060 0.000 2.119 147 Q HA -0.072 4.269 4.340 0.001 0.000 0.201 147 Q C 2.413 178.322 176.000 -0.152 0.000 0.972 147 Q CA 0.868 56.633 55.803 -0.062 0.000 0.847 147 Q CB -0.240 28.494 28.738 -0.007 0.000 0.903 147 Q HN 0.167 nan 8.270 nan 0.000 0.433 148 V N 0.530 120.283 119.914 -0.269 0.000 2.261 148 V HA -0.305 3.815 4.120 0.001 0.000 0.246 148 V C 2.247 178.303 176.094 -0.064 0.000 1.047 148 V CA 1.830 63.984 62.300 -0.243 0.000 1.015 148 V CB -1.377 30.198 31.823 -0.414 0.000 0.642 148 V HN 0.495 nan 8.190 nan 0.000 0.446 149 A N -0.690 122.121 122.820 -0.015 0.000 1.859 149 A HA -0.384 3.936 4.320 0.001 0.000 0.217 149 A C 2.276 179.898 177.584 0.062 0.000 1.198 149 A CA 2.618 54.707 52.037 0.087 0.000 0.629 149 A CB -0.774 18.299 19.000 0.123 0.000 0.830 149 A HN 0.614 nan 8.150 nan 0.000 0.446 150 Q N -0.932 118.713 119.800 -0.259 0.000 2.096 150 Q HA -0.251 4.089 4.340 0.001 0.000 0.204 150 Q C 1.435 177.384 176.000 -0.085 0.000 0.982 150 Q CA 1.945 57.485 55.803 -0.438 0.000 0.850 150 Q CB -0.193 28.117 28.738 -0.714 0.000 0.901 150 Q HN 0.640 nan 8.270 nan 0.000 0.422 151 D N 0.428 120.795 120.400 -0.055 0.000 2.097 151 D HA -0.159 4.482 4.640 0.001 0.000 0.195 151 D C 1.974 178.319 176.300 0.075 0.000 0.989 151 D CA 1.383 55.385 54.000 0.004 0.000 0.827 151 D CB -0.286 40.506 40.800 -0.014 0.000 0.966 151 D HN 0.393 nan 8.370 nan 0.000 0.456 152 L N -0.832 120.453 121.223 0.104 0.000 2.141 152 L HA -0.026 4.315 4.340 0.001 0.000 0.209 152 L C 2.118 179.187 176.870 0.331 0.000 1.094 152 L CA 1.195 56.142 54.840 0.179 0.000 0.763 152 L CB -1.192 40.950 42.059 0.138 0.000 0.908 152 L HN -0.040 nan 8.230 nan 0.000 0.437 153 C N -0.022 119.473 119.300 0.325 0.000 2.457 153 C HA -0.071 4.390 4.460 0.001 0.000 0.278 153 C C 2.831 178.037 174.990 0.361 0.000 1.309 153 C CA 0.841 60.118 59.018 0.432 0.000 1.735 153 C CB -0.886 27.094 27.740 0.401 0.000 1.992 153 C HN 0.713 nan 8.230 nan 0.000 0.493 154 K N 1.506 122.034 120.400 0.213 0.000 2.052 154 K HA -0.218 4.102 4.320 0.001 0.000 0.215 154 K C -0.617 176.020 176.600 0.061 0.000 1.053 154 K CA 2.367 58.722 56.287 0.114 0.000 0.934 154 K CB -1.068 31.465 32.500 0.056 0.000 0.717 154 K HN 0.354 nan 8.250 nan 0.000 0.450 155 P HA -0.144 nan 4.420 nan 0.000 0.220 155 P C 0.917 178.035 177.300 -0.304 0.000 1.148 155 P CA 1.274 64.266 63.100 -0.182 0.000 0.803 155 P CB -0.114 31.404 31.700 -0.305 0.000 0.782 156 F N 0.258 120.113 119.950 -0.158 0.000 2.325 156 F HA 0.221 4.749 4.527 0.001 0.000 0.299 156 F C 1.639 177.242 175.800 -0.328 0.000 1.090 156 F CA 1.313 59.096 58.000 -0.362 0.000 1.392 156 F CB -0.410 38.337 39.000 -0.422 0.000 1.053 156 F HN 0.025 nan 8.300 nan 0.000 0.521 157 G N -1.619 107.186 108.800 0.009 0.000 2.368 157 G HA2 0.363 4.323 3.960 0.001 0.000 0.301 157 G HA3 0.363 4.323 3.960 0.001 0.000 0.301 157 G C 0.125 175.050 174.900 0.042 0.000 1.640 157 G CA -0.536 44.573 45.100 0.015 0.000 0.941 157 G HN 0.108 nan 8.290 nan 0.000 0.695 158 A N -0.067 122.770 122.820 0.028 0.000 2.076 158 A HA 0.112 4.432 4.320 0.001 0.000 0.220 158 A C 1.363 178.970 177.584 0.038 0.000 1.160 158 A CA 2.248 54.306 52.037 0.035 0.000 0.653 158 A CB -0.068 18.945 19.000 0.022 0.000 0.801 158 A HN 0.542 nan 8.150 nan 0.000 0.455 159 D N -1.164 119.243 120.400 0.012 0.000 2.479 159 D HA 0.199 4.839 4.640 0.001 0.000 0.218 159 D C 1.385 177.607 176.300 -0.131 0.000 1.177 159 D CA 0.077 54.058 54.000 -0.032 0.000 0.830 159 D CB 0.532 41.304 40.800 -0.047 0.000 1.014 159 D HN 0.221 nan 8.370 nan 0.000 0.503 160 V N 0.589 120.438 119.914 -0.109 0.000 2.283 160 V HA -0.246 3.875 4.120 0.001 0.000 0.243 160 V C 2.243 178.221 176.094 -0.193 0.000 1.039 160 V CA 1.251 63.363 62.300 -0.313 0.000 1.016 160 V CB -0.634 31.111 31.823 -0.130 0.000 0.650 160 V HN 0.194 nan 8.190 nan 0.000 0.449 161 Y N 2.297 122.590 120.300 -0.013 0.000 2.181 161 Y HA -0.282 4.268 4.550 0.001 0.000 0.288 161 Y C 2.795 178.762 175.900 0.112 0.000 1.146 161 Y CA 2.299 60.462 58.100 0.105 0.000 1.164 161 Y CB -0.728 37.811 38.460 0.132 0.000 0.982 161 Y HN 0.445 nan 8.280 nan 0.000 0.515 162 T N -1.466 113.034 114.554 -0.090 0.000 2.737 162 T HA -0.130 4.220 4.350 0.001 0.000 0.265 162 T C 2.014 176.641 174.700 -0.123 0.000 1.038 162 T CA 1.358 63.368 62.100 -0.149 0.000 1.144 162 T CB -0.483 68.387 68.868 0.002 0.000 0.866 162 T HN 0.317 nan 8.240 nan 0.000 0.434 163 R N 0.065 120.482 120.500 -0.137 0.000 2.083 163 R HA -0.001 4.340 4.340 0.001 0.000 0.237 163 R C 2.236 178.678 176.300 0.237 0.000 1.137 163 R CA 1.608 57.665 56.100 -0.073 0.000 0.951 163 R CB -0.450 29.687 30.300 -0.272 0.000 0.851 163 R HN 0.404 nan 8.270 nan 0.000 0.434 164 F N 1.059 121.120 119.950 0.184 0.000 2.416 164 F HA 0.016 4.543 4.527 0.001 0.000 0.296 164 F C 2.291 178.220 175.800 0.215 0.000 1.099 164 F CA 0.389 58.577 58.000 0.313 0.000 1.427 164 F CB -0.584 38.589 39.000 0.288 0.000 1.079 164 F HN -0.095 nan 8.300 nan 0.000 0.536 165 K N 0.979 121.450 120.400 0.118 0.000 2.097 165 K HA -0.075 4.246 4.320 0.001 0.000 0.205 165 K C 1.972 178.666 176.600 0.157 0.000 1.050 165 K CA 1.073 57.364 56.287 0.007 0.000 0.938 165 K CB -0.327 31.841 32.500 -0.553 0.000 0.718 165 K HN 0.165 nan 8.250 nan 0.000 0.442 166 V N 0.378 120.373 119.914 0.134 0.000 2.379 166 V HA -0.185 3.935 4.120 0.001 0.000 0.245 166 V C 2.171 178.417 176.094 0.254 0.000 1.044 166 V CA 1.411 63.795 62.300 0.140 0.000 1.036 166 V CB -0.587 31.271 31.823 0.058 0.000 0.664 166 V HN 0.436 nan 8.190 nan 0.000 0.453 167 W N 0.153 121.549 121.300 0.160 0.000 2.335 167 W HA -0.246 4.415 4.660 0.001 0.000 0.311 167 W C 2.802 179.409 176.519 0.147 0.000 1.213 167 W CA 1.517 58.979 57.345 0.195 0.000 1.274 167 W CB -1.151 28.532 29.460 0.371 0.000 1.148 167 W HN 0.355 nan 8.180 nan 0.000 0.498 168 C N 1.198 120.790 119.300 0.487 0.000 2.401 168 C HA -0.240 4.220 4.460 0.001 0.000 0.276 168 C C 2.418 177.610 174.990 0.337 0.000 1.233 168 C CA 2.071 61.327 59.018 0.398 0.000 1.753 168 C CB -1.361 26.651 27.740 0.454 0.000 2.029 168 C HN 0.255 nan 8.230 nan 0.000 0.478 169 D N 0.188 120.760 120.400 0.286 0.000 2.117 169 D HA -0.116 4.525 4.640 0.001 0.000 0.197 169 D C 2.179 178.553 176.300 0.122 0.000 0.987 169 D CA 1.402 55.527 54.000 0.209 0.000 0.829 169 D CB -0.533 40.354 40.800 0.145 0.000 0.961 169 D HN 0.689 nan 8.370 nan 0.000 0.460 170 E N -0.822 119.439 120.200 0.102 0.000 2.107 170 E HA -0.162 4.189 4.350 0.001 0.000 0.191 170 E C 1.839 178.474 176.600 0.058 0.000 0.982 170 E CA 0.486 56.903 56.400 0.028 0.000 0.809 170 E CB -0.047 29.679 29.700 0.042 0.000 0.756 170 E HN 0.334 nan 8.360 nan 0.000 0.459 171 Y N 0.142 120.349 120.300 -0.155 0.000 2.176 171 Y HA -0.070 4.480 4.550 0.001 0.000 0.291 171 Y C 0.640 176.332 175.900 -0.346 0.000 1.122 171 Y CA 0.904 58.733 58.100 -0.452 0.000 1.128 171 Y CB 0.140 37.804 38.460 -1.328 0.000 1.005 171 Y HN -0.145 nan 8.280 nan 0.000 0.509 172 F N 1.427 121.331 119.950 -0.076 0.000 2.659 172 F HA 0.192 4.720 4.527 0.001 0.000 0.360 172 F C -0.810 174.900 175.800 -0.150 0.000 1.218 172 F CA -0.238 57.535 58.000 -0.378 0.000 1.317 172 F CB -0.785 38.006 39.000 -0.349 0.000 1.697 172 F HN -0.101 nan 8.300 nan 0.000 0.637 173 F N 1.613 121.528 119.950 -0.058 0.000 2.573 173 F HA 0.564 5.091 4.527 0.001 0.000 0.316 173 F C -0.822 174.999 175.800 0.035 0.000 1.148 173 F CA -1.614 56.379 58.000 -0.012 0.000 0.940 173 F CB 1.127 40.120 39.000 -0.011 0.000 1.214 173 F HN -0.018 nan 8.300 nan 0.000 0.448 174 I N 9.233 129.452 120.570 -0.585 0.000 2.269 174 I HA 0.229 4.400 4.170 0.001 0.000 0.293 174 I C -1.797 173.751 176.117 -0.947 0.000 1.106 174 I CA -1.617 59.316 61.300 -0.613 0.000 1.248 174 I CB 0.819 38.501 38.000 -0.531 0.000 1.444 174 I HN 0.482 nan 8.210 nan 0.000 0.497 175 P HA -0.175 nan 4.420 nan 0.000 0.217 175 P C 1.340 178.520 177.300 -0.200 0.000 1.151 175 P CA 1.349 64.266 63.100 -0.306 0.000 0.828 175 P CB -0.071 31.664 31.700 0.059 0.000 0.788 176 Y N -0.874 119.376 120.300 -0.084 0.000 2.497 176 Y HA 0.077 4.627 4.550 0.001 0.000 0.292 176 Y C 1.749 177.622 175.900 -0.044 0.000 1.137 176 Y CA 0.534 58.610 58.100 -0.041 0.000 1.285 176 Y CB -1.221 37.225 38.460 -0.024 0.000 0.991 176 Y HN -0.173 nan 8.280 nan 0.000 0.556 177 R N 0.408 120.724 120.500 -0.307 0.000 2.397 177 R HA 0.048 4.389 4.340 0.001 0.000 0.241 177 R C 0.149 176.345 176.300 -0.174 0.000 0.914 177 R CA 0.292 56.294 56.100 -0.163 0.000 1.071 177 R CB -0.098 30.081 30.300 -0.201 0.000 1.116 177 R HN 0.245 nan 8.270 nan 0.000 0.524 178 N N 2.438 120.984 118.700 -0.257 0.000 2.714 178 N HA -0.234 4.507 4.740 0.001 0.000 0.252 178 N C -1.261 174.146 175.510 -0.171 0.000 1.014 178 N CA 0.983 53.940 53.050 -0.154 0.000 0.735 178 N CB -0.671 37.844 38.487 0.047 0.000 0.924 178 N HN 0.485 nan 8.380 nan 0.000 0.540 179 E N -0.717 119.184 120.200 -0.498 0.000 2.278 179 E HA 0.609 4.960 4.350 0.001 0.000 0.272 179 E C -0.661 175.788 176.600 -0.252 0.000 0.890 179 E CA -0.492 55.774 56.400 -0.223 0.000 0.770 179 E CB 1.042 30.656 29.700 -0.142 0.000 1.212 179 E HN 0.396 nan 8.360 nan 0.000 0.415 180 A N 3.643 126.514 122.820 0.085 0.000 2.483 180 A HA 0.110 4.430 4.320 0.001 0.000 0.238 180 A C 1.064 178.659 177.584 0.019 0.000 1.070 180 A CA 0.148 52.285 52.037 0.167 0.000 0.770 180 A CB 0.607 19.750 19.000 0.237 0.000 1.008 180 A HN 0.925 nan 8.150 nan 0.000 0.497 181 R N 1.202 121.674 120.500 -0.046 0.000 2.092 181 R HA 0.073 4.414 4.340 0.001 0.000 0.231 181 R C 0.973 177.230 176.300 -0.073 0.000 1.119 181 R CA 1.634 57.652 56.100 -0.137 0.000 0.970 181 R CB -0.047 30.019 30.300 -0.389 0.000 0.864 181 R HN 0.931 nan 8.270 nan 0.000 0.440 182 G N -0.638 108.142 108.800 -0.033 0.000 2.772 182 G HA2 0.231 4.191 3.960 0.001 0.000 0.284 182 G HA3 0.231 4.191 3.960 0.001 0.000 0.284 182 G C -0.255 174.691 174.900 0.076 0.000 1.217 182 G CA -0.071 45.011 45.100 -0.032 0.000 0.831 182 G HN 0.166 nan 8.290 nan 0.000 0.523 183 I N -0.845 119.761 120.570 0.061 0.000 3.793 183 I HA 0.576 4.746 4.170 0.001 0.000 0.315 183 I C 1.144 177.493 176.117 0.386 0.000 1.275 183 I CA 0.395 61.826 61.300 0.218 0.000 1.214 183 I CB 0.025 38.042 38.000 0.030 0.000 1.018 183 I HN 1.577 nan 8.210 nan 0.000 0.439 184 G N 0.240 109.204 108.800 0.273 0.000 2.527 184 G HA2 0.301 4.262 3.960 0.001 0.000 0.227 184 G HA3 0.301 4.262 3.960 0.001 0.000 0.227 184 G C 0.207 175.313 174.900 0.343 0.000 1.291 184 G CA -0.235 45.086 45.100 0.368 0.000 0.904 184 G HN 1.465 nan 8.290 nan 0.000 0.577 185 G N -2.099 106.877 108.800 0.293 0.000 2.272 185 G HA2 0.471 4.431 3.960 0.001 0.000 0.068 185 G HA3 0.471 4.431 3.960 0.001 0.000 0.068 185 G C -1.011 173.930 174.900 0.068 0.000 1.073 185 G CA 0.054 45.198 45.100 0.073 0.000 1.154 185 G HN 1.527 nan 8.290 nan 0.000 0.429 186 L N 0.244 121.422 121.223 -0.075 0.000 2.381 186 L HA 0.859 5.199 4.340 0.001 0.000 0.268 186 L C -1.275 175.714 176.870 0.199 0.000 0.997 186 L CA -0.815 54.053 54.840 0.045 0.000 0.818 186 L CB 2.308 44.273 42.059 -0.156 0.000 1.310 186 L HN 0.582 nan 8.230 nan 0.000 0.416 187 F N 3.818 123.818 119.950 0.083 0.000 2.596 187 F HA 0.702 5.230 4.527 0.001 0.000 0.311 187 F C -1.472 174.021 175.800 -0.511 0.000 1.116 187 F CA -0.734 57.133 58.000 -0.222 0.000 0.957 187 F CB 1.735 40.594 39.000 -0.235 0.000 1.250 187 F HN 0.303 nan 8.300 nan 0.000 0.444 188 F N 2.807 121.799 119.950 -1.597 0.000 2.678 188 F HA 0.733 5.261 4.527 0.001 0.000 0.308 188 F C -2.016 172.847 175.800 -1.562 0.000 1.118 188 F CA -0.829 56.090 58.000 -1.801 0.000 0.959 188 F CB 1.399 39.447 39.000 -1.587 0.000 1.305 188 F HN 0.411 nan 8.300 nan 0.000 0.443 189 D N 0.116 119.848 120.400 -1.113 0.000 2.596 189 D HA 0.282 4.923 4.640 0.001 0.000 0.262 189 D C -0.805 175.465 176.300 -0.050 0.000 1.210 189 D CA 0.083 53.797 54.000 -0.476 0.000 0.873 189 D CB 2.135 42.669 40.800 -0.443 0.000 1.408 189 D HN 0.760 nan 8.370 nan 0.000 0.441 190 D N 0.329 120.684 120.400 -0.075 0.000 2.837 190 D HA -0.214 4.427 4.640 0.001 0.000 0.230 190 D C 0.068 176.412 176.300 0.073 0.000 1.152 190 D CA 0.292 54.133 54.000 -0.265 0.000 0.736 190 D CB -0.873 39.712 40.800 -0.358 0.000 1.084 190 D HN 0.154 nan 8.370 nan 0.000 0.429 191 L N 1.925 123.319 121.223 0.285 0.000 2.454 191 L HA 0.190 4.530 4.340 0.001 0.000 0.284 191 L C 0.743 177.832 176.870 0.365 0.000 1.139 191 L CA 0.243 55.234 54.840 0.252 0.000 0.911 191 L CB 0.073 42.305 42.059 0.289 0.000 1.262 191 L HN 0.085 nan 8.230 nan 0.000 0.453 192 N N 1.860 120.637 118.700 0.128 0.000 2.301 192 N HA -0.028 4.713 4.740 0.001 0.000 0.247 192 N C 0.587 176.088 175.510 -0.015 0.000 1.347 192 N CA 0.280 53.344 53.050 0.023 0.000 0.844 192 N CB -0.304 37.868 38.487 -0.525 0.000 1.332 192 N HN 0.701 nan 8.380 nan 0.000 0.494 193 E N -0.755 119.390 120.200 -0.092 0.000 2.285 193 E HA -0.029 4.322 4.350 0.001 0.000 0.194 193 E C -0.453 176.174 176.600 0.044 0.000 0.997 193 E CA 0.187 56.516 56.400 -0.119 0.000 0.845 193 E CB -0.029 29.506 29.700 -0.275 0.000 0.782 193 E HN 0.180 nan 8.360 nan 0.000 0.491 194 W N 1.814 123.234 121.300 0.199 0.000 2.497 194 W HA 0.423 5.084 4.660 0.001 0.000 0.359 194 W C -2.253 174.471 176.519 0.341 0.000 1.131 194 W CA -3.222 54.250 57.345 0.213 0.000 1.280 194 W CB -0.756 28.809 29.460 0.175 0.000 1.319 194 W HN -0.190 nan 8.180 nan 0.000 0.626 195 P HA -0.131 nan 4.420 nan 0.000 0.269 195 P C 0.945 178.580 177.300 0.559 0.000 1.211 195 P CA 0.227 63.633 63.100 0.510 0.000 0.781 195 P CB 0.495 32.394 31.700 0.333 0.000 0.877 196 F N 1.963 122.104 119.950 0.318 0.000 2.065 196 F HA -0.248 4.279 4.527 0.001 0.000 0.298 196 F C 2.293 178.184 175.800 0.152 0.000 1.112 196 F CA 1.935 59.942 58.000 0.011 0.000 1.212 196 F CB -0.220 38.567 39.000 -0.355 0.000 0.975 196 F HN 0.426 nan 8.300 nan 0.000 0.476 197 E N 0.602 121.040 120.200 0.397 0.000 2.097 197 E HA -0.340 4.010 4.350 0.001 0.000 0.196 197 E C 2.290 178.999 176.600 0.182 0.000 1.000 197 E CA 1.866 58.455 56.400 0.315 0.000 0.804 197 E CB -0.320 29.521 29.700 0.235 0.000 0.740 197 E HN 0.510 nan 8.360 nan 0.000 0.454 198 K N -0.021 120.493 120.400 0.191 0.000 2.031 198 K HA -0.108 4.213 4.320 0.001 0.000 0.205 198 K C 2.349 179.110 176.600 0.269 0.000 1.049 198 K CA 1.497 57.891 56.287 0.179 0.000 0.939 198 K CB -0.225 32.330 32.500 0.091 0.000 0.717 198 K HN 0.227 nan 8.250 nan 0.000 0.438 199 C N 0.804 120.302 119.300 0.329 0.000 2.401 199 C HA -0.156 4.304 4.460 0.001 0.000 0.276 199 C C 2.451 177.219 174.990 -0.371 0.000 1.233 199 C CA 0.515 59.635 59.018 0.170 0.000 1.753 199 C CB -1.236 26.627 27.740 0.204 0.000 2.029 199 C HN 0.563 nan 8.230 nan 0.000 0.478 200 F N 2.312 121.803 119.950 -0.765 0.000 2.095 200 F HA -0.108 4.419 4.527 0.001 0.000 0.298 200 F C 2.392 177.933 175.800 -0.430 0.000 1.104 200 F CA 1.797 59.303 58.000 -0.824 0.000 1.232 200 F CB -0.814 37.880 39.000 -0.511 0.000 0.987 200 F HN 0.235 nan 8.300 nan 0.000 0.475 201 E N -0.358 119.679 120.200 -0.272 0.000 2.110 201 E HA -0.244 4.107 4.350 0.001 0.000 0.193 201 E C 2.233 178.775 176.600 -0.096 0.000 0.988 201 E CA 1.123 57.378 56.400 -0.241 0.000 0.804 201 E CB -0.995 28.709 29.700 0.007 0.000 0.745 201 E HN 0.468 nan 8.360 nan 0.000 0.458 202 F N 1.804 121.581 119.950 -0.288 0.000 2.134 202 F HA -0.213 4.314 4.527 0.001 0.000 0.299 202 F C 2.333 177.867 175.800 -0.442 0.000 1.097 202 F CA 1.545 59.101 58.000 -0.741 0.000 1.264 202 F CB -0.442 38.141 39.000 -0.694 0.000 1.001 202 F HN -0.074 nan 8.300 nan 0.000 0.479 203 V N -1.202 118.454 119.914 -0.431 0.000 2.515 203 V HA -0.232 3.888 4.120 0.001 0.000 0.250 203 V C 1.975 177.928 176.094 -0.235 0.000 1.058 203 V CA 1.887 64.026 62.300 -0.268 0.000 1.064 203 V CB -1.176 30.658 31.823 0.018 0.000 0.675 203 V HN 0.479 nan 8.190 nan 0.000 0.461 204 Q N 1.058 120.560 119.800 -0.497 0.000 2.079 204 Q HA -0.000 4.340 4.340 0.001 0.000 0.200 204 Q C 2.528 178.377 176.000 -0.251 0.000 0.974 204 Q CA 1.791 57.202 55.803 -0.654 0.000 0.840 204 Q CB -0.497 27.639 28.738 -1.004 0.000 0.898 204 Q HN 0.753 nan 8.270 nan 0.000 0.430 205 A N 0.452 123.128 122.820 -0.240 0.000 1.933 205 A HA -0.144 4.177 4.320 0.001 0.000 0.218 205 A C 2.325 179.844 177.584 -0.109 0.000 1.175 205 A CA 1.349 53.313 52.037 -0.121 0.000 0.628 205 A CB -0.640 18.336 19.000 -0.039 0.000 0.814 205 A HN 0.212 nan 8.150 nan 0.000 0.444 206 V N -0.194 119.572 119.914 -0.246 0.000 2.358 206 V HA -0.144 3.977 4.120 0.001 0.000 0.246 206 V C 2.822 179.028 176.094 0.187 0.000 1.047 206 V CA 1.843 64.117 62.300 -0.043 0.000 1.035 206 V CB -1.449 30.259 31.823 -0.191 0.000 0.658 206 V HN 0.600 nan 8.190 nan 0.000 0.452 207 G N 0.219 109.119 108.800 0.166 0.000 2.446 207 G HA2 -0.333 3.628 3.960 0.001 0.000 0.217 207 G HA3 -0.333 3.628 3.960 0.001 0.000 0.217 207 G C 1.620 176.632 174.900 0.187 0.000 1.168 207 G CA 1.203 46.447 45.100 0.241 0.000 0.771 207 G HN 0.547 nan 8.290 nan 0.000 0.551 208 K N 0.597 121.085 120.400 0.146 0.000 2.097 208 K HA 0.049 4.370 4.320 0.001 0.000 0.205 208 K C 2.550 179.160 176.600 0.017 0.000 1.050 208 K CA 1.419 57.755 56.287 0.082 0.000 0.938 208 K CB -0.692 31.842 32.500 0.057 0.000 0.718 208 K HN 0.193 nan 8.250 nan 0.000 0.442 209 G N 0.555 109.373 108.800 0.030 0.000 2.469 209 G HA2 -0.335 3.625 3.960 0.001 0.000 0.220 209 G HA3 -0.335 3.625 3.960 0.001 0.000 0.220 209 G C 1.370 176.003 174.900 -0.446 0.000 1.136 209 G CA 1.054 46.126 45.100 -0.046 0.000 0.759 209 G HN 0.510 nan 8.290 nan 0.000 0.562 210 Y N 1.347 121.253 120.300 -0.656 0.000 2.165 210 Y HA -0.111 4.439 4.550 0.001 0.000 0.286 210 Y C 2.513 178.207 175.900 -0.343 0.000 1.155 210 Y CA 1.433 59.028 58.100 -0.842 0.000 1.164 210 Y CB -0.179 38.020 38.460 -0.434 0.000 0.978 210 Y HN 0.225 nan 8.280 nan 0.000 0.513 211 I N -0.051 120.356 120.570 -0.270 0.000 2.202 211 I HA -0.282 3.888 4.170 0.001 0.000 0.242 211 I C 1.936 177.944 176.117 -0.182 0.000 1.091 211 I CA 1.556 62.725 61.300 -0.218 0.000 1.368 211 I CB -0.487 37.486 38.000 -0.045 0.000 1.058 211 I HN 0.158 nan 8.210 nan 0.000 0.410 212 D N 1.178 121.494 120.400 -0.140 0.000 2.144 212 D HA -0.143 4.498 4.640 0.001 0.000 0.199 212 D C 2.179 178.461 176.300 -0.030 0.000 0.984 212 D CA 1.588 55.551 54.000 -0.061 0.000 0.834 212 D CB -0.058 40.707 40.800 -0.057 0.000 0.955 212 D HN 0.382 nan 8.370 nan 0.000 0.465 213 A N -0.313 122.367 122.820 -0.234 0.000 1.903 213 A HA -0.126 4.195 4.320 0.001 0.000 0.213 213 A C 2.081 179.765 177.584 0.167 0.000 1.185 213 A CA 0.784 52.698 52.037 -0.206 0.000 0.628 213 A CB -0.575 17.961 19.000 -0.773 0.000 0.830 213 A HN 0.248 nan 8.150 nan 0.000 0.446 214 Y N 0.031 120.207 120.300 -0.206 0.000 2.301 214 Y HA 0.061 4.612 4.550 0.001 0.000 0.295 214 Y C 1.962 177.794 175.900 -0.114 0.000 1.126 214 Y CA 0.314 58.333 58.100 -0.136 0.000 1.154 214 Y CB -0.062 38.096 38.460 -0.503 0.000 1.075 214 Y HN 0.163 nan 8.280 nan 0.000 0.534 215 I N 1.477 121.900 120.570 -0.246 0.000 2.118 215 I HA -0.216 3.954 4.170 0.001 0.000 0.241 215 I C -0.491 175.498 176.117 -0.214 0.000 1.070 215 I CA 1.465 62.609 61.300 -0.261 0.000 1.327 215 I CB -2.625 35.292 38.000 -0.139 0.000 1.034 215 I HN 0.153 nan 8.210 nan 0.000 0.405 216 P HA -0.105 nan 4.420 nan 0.000 0.219 216 P C 2.179 179.372 177.300 -0.178 0.000 1.146 216 P CA 1.354 64.364 63.100 -0.151 0.000 0.808 216 P CB 0.015 31.600 31.700 -0.192 0.000 0.779 217 I N -1.469 119.008 120.570 -0.154 0.000 2.286 217 I HA -0.176 3.995 4.170 0.001 0.000 0.245 217 I C 2.163 178.161 176.117 -0.199 0.000 1.104 217 I CA 1.106 62.327 61.300 -0.132 0.000 1.397 217 I CB -0.762 37.225 38.000 -0.020 0.000 1.072 217 I HN -0.183 nan 8.210 nan 0.000 0.417 218 V N 1.273 120.967 119.914 -0.365 0.000 2.282 218 V HA -0.348 3.773 4.120 0.001 0.000 0.249 218 V C 2.339 178.331 176.094 -0.169 0.000 1.057 218 V CA 2.304 64.415 62.300 -0.316 0.000 1.032 218 V CB -0.999 30.564 31.823 -0.433 0.000 0.645 218 V HN 0.557 nan 8.190 nan 0.000 0.447 219 N N 0.251 118.856 118.700 -0.159 0.000 2.104 219 N HA -0.207 4.534 4.740 0.001 0.000 0.190 219 N C 2.091 177.551 175.510 -0.084 0.000 1.024 219 N CA 1.673 54.660 53.050 -0.105 0.000 0.853 219 N CB -0.033 38.394 38.487 -0.100 0.000 1.008 219 N HN 0.479 nan 8.380 nan 0.000 0.424 220 R N -0.239 120.205 120.500 -0.094 0.000 2.092 220 R HA 0.049 4.389 4.340 0.001 0.000 0.231 220 R C 1.689 177.960 176.300 -0.047 0.000 1.119 220 R CA 0.993 57.050 56.100 -0.072 0.000 0.970 220 R CB 0.111 30.363 30.300 -0.080 0.000 0.864 220 R HN 0.164 nan 8.270 nan 0.000 0.440 221 R N 0.581 121.057 120.500 -0.040 0.000 2.279 221 R HA 0.049 4.390 4.340 0.001 0.000 0.195 221 R C 1.793 178.104 176.300 0.018 0.000 0.905 221 R CA 0.485 56.584 56.100 -0.002 0.000 1.044 221 R CB -0.039 30.280 30.300 0.032 0.000 1.056 221 R HN 0.302 nan 8.270 nan 0.000 0.535 222 K N 0.835 121.231 120.400 -0.006 0.000 2.127 222 K HA -0.108 4.212 4.320 0.001 0.000 0.208 222 K C 0.808 177.433 176.600 0.042 0.000 1.047 222 K CA 1.638 57.930 56.287 0.009 0.000 0.927 222 K CB -0.162 32.328 32.500 -0.017 0.000 0.716 222 K HN -0.031 nan 8.250 nan 0.000 0.450 223 N N 0.858 119.573 118.700 0.025 0.000 2.322 223 N HA 0.009 4.749 4.740 0.001 0.000 0.194 223 N C -0.466 175.062 175.510 0.031 0.000 1.126 223 N CA 0.347 53.416 53.050 0.031 0.000 0.845 223 N CB 0.386 38.875 38.487 0.004 0.000 0.976 223 N HN 0.190 nan 8.380 nan 0.000 0.475 224 T N 3.210 117.780 114.554 0.028 0.000 2.867 224 T HA 0.129 4.479 4.350 0.001 0.000 0.297 224 T C -2.348 172.386 174.700 0.056 0.000 0.989 224 T CA -0.719 61.355 62.100 -0.044 0.000 1.159 224 T CB 0.893 69.650 68.868 -0.185 0.000 0.928 224 T HN 0.042 nan 8.240 nan 0.000 0.538 225 P HA 0.218 nan 4.420 nan 0.000 0.268 225 P C -0.998 176.396 177.300 0.158 0.000 1.205 225 P CA -0.171 62.941 63.100 0.021 0.000 0.771 225 P CB 0.149 31.818 31.700 -0.052 0.000 0.858 226 Y N -0.789 119.550 120.300 0.066 0.000 2.609 226 Y HA 0.834 5.385 4.550 0.001 0.000 0.342 226 Y C -0.434 175.479 175.900 0.022 0.000 1.058 226 Y CA -1.122 57.032 58.100 0.090 0.000 1.055 226 Y CB 1.029 39.533 38.460 0.073 0.000 1.292 226 Y HN 0.417 nan 8.280 nan 0.000 0.476 227 T N -2.283 112.340 114.554 0.115 0.000 2.930 227 T HA 0.263 4.614 4.350 0.001 0.000 0.290 227 T C 0.490 175.267 174.700 0.128 0.000 1.052 227 T CA -0.426 61.691 62.100 0.028 0.000 1.017 227 T CB 1.865 70.749 68.868 0.026 0.000 1.137 227 T HN 0.839 nan 8.240 nan 0.000 0.511 228 E N 0.574 120.818 120.200 0.073 0.000 2.171 228 E HA -0.221 4.130 4.350 0.001 0.000 0.197 228 E C 1.849 178.516 176.600 0.113 0.000 0.997 228 E CA 1.770 58.223 56.400 0.090 0.000 0.810 228 E CB -0.432 29.298 29.700 0.050 0.000 0.738 228 E HN 0.685 nan 8.360 nan 0.000 0.467 229 Q N -0.040 119.831 119.800 0.119 0.000 2.119 229 Q HA -0.061 4.280 4.340 0.001 0.000 0.201 229 Q C 2.211 178.347 176.000 0.226 0.000 0.972 229 Q CA 1.776 57.674 55.803 0.158 0.000 0.847 229 Q CB -0.084 28.735 28.738 0.134 0.000 0.903 229 Q HN 0.457 nan 8.270 nan 0.000 0.433 230 Q N -0.552 119.372 119.800 0.207 0.000 2.172 230 Q HA -0.067 4.273 4.340 0.001 0.000 0.200 230 Q C 2.047 178.202 176.000 0.258 0.000 0.964 230 Q CA 1.153 57.130 55.803 0.289 0.000 0.855 230 Q CB 0.072 28.823 28.738 0.020 0.000 0.918 230 Q HN 0.206 nan 8.270 nan 0.000 0.444 231 V N 1.302 121.304 119.914 0.146 0.000 2.407 231 V HA -0.285 3.835 4.120 0.001 0.000 0.248 231 V C 2.174 178.266 176.094 -0.003 0.000 1.055 231 V CA 2.106 64.422 62.300 0.026 0.000 1.049 231 V CB -0.519 31.333 31.823 0.049 0.000 0.662 231 V HN 0.413 nan 8.190 nan 0.000 0.455 232 E N -0.231 120.020 120.200 0.085 0.000 2.058 232 E HA -0.285 4.066 4.350 0.001 0.000 0.194 232 E C 2.073 178.778 176.600 0.175 0.000 0.997 232 E CA 1.854 58.308 56.400 0.090 0.000 0.801 232 E CB -0.253 29.567 29.700 0.201 0.000 0.746 232 E HN 0.548 nan 8.360 nan 0.000 0.450 233 F N 1.718 121.768 119.950 0.166 0.000 2.075 233 F HA -0.213 4.315 4.527 0.001 0.000 0.297 233 F C 2.464 178.276 175.800 0.021 0.000 1.113 233 F CA 2.176 60.301 58.000 0.208 0.000 1.218 233 F CB -0.691 38.463 39.000 0.257 0.000 0.984 233 F HN 0.067 nan 8.300 nan 0.000 0.472 234 Q N 0.250 119.941 119.800 -0.182 0.000 2.156 234 Q HA -0.307 4.033 4.340 0.001 0.000 0.211 234 Q C 2.066 177.729 176.000 -0.561 0.000 0.995 234 Q CA 2.543 57.996 55.803 -0.584 0.000 0.877 234 Q CB -0.321 28.075 28.738 -0.571 0.000 0.920 234 Q HN 0.649 nan 8.270 nan 0.000 0.416 235 E N -0.942 118.993 120.200 -0.441 0.000 2.152 235 E HA -0.120 4.230 4.350 0.001 0.000 0.192 235 E C 1.770 177.965 176.600 -0.675 0.000 0.983 235 E CA 0.693 56.780 56.400 -0.522 0.000 0.818 235 E CB -0.042 29.365 29.700 -0.489 0.000 0.758 235 E HN 0.338 nan 8.360 nan 0.000 0.467 236 F N 0.985 120.519 119.950 -0.693 0.000 2.186 236 F HA -0.090 4.438 4.527 0.001 0.000 0.299 236 F C 2.370 177.688 175.800 -0.803 0.000 1.090 236 F CA 0.872 58.268 58.000 -1.007 0.000 1.307 236 F CB 0.055 37.958 39.000 -1.828 0.000 1.019 236 F HN -0.140 nan 8.300 nan 0.000 0.489 237 R N 0.252 120.465 120.500 -0.478 0.000 2.115 237 R HA -0.053 4.287 4.340 0.001 0.000 0.230 237 R C 2.101 178.318 176.300 -0.138 0.000 1.111 237 R CA 0.873 56.813 56.100 -0.267 0.000 0.976 237 R CB -0.690 29.460 30.300 -0.251 0.000 0.870 237 R HN 0.290 nan 8.270 nan 0.000 0.445 238 R N -0.520 119.833 120.500 -0.246 0.000 2.235 238 R HA 0.003 4.344 4.340 0.001 0.000 0.213 238 R C 2.148 178.277 176.300 -0.284 0.000 1.059 238 R CA 0.823 56.801 56.100 -0.203 0.000 0.997 238 R CB -0.247 29.853 30.300 -0.333 0.000 0.884 238 R HN 0.270 nan 8.270 nan 0.000 0.462 239 G N 0.942 109.389 108.800 -0.588 0.000 2.408 239 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 239 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 239 G C 1.377 176.279 174.900 0.003 0.000 1.150 239 G CA 0.173 44.774 45.100 -0.833 0.000 0.776 239 G HN 0.129 nan 8.290 nan 0.000 0.542 240 R N -0.602 119.915 120.500 0.029 0.000 2.096 240 R HA -0.073 4.268 4.340 0.001 0.000 0.235 240 R C 2.159 178.580 176.300 0.201 0.000 1.127 240 R CA 0.997 57.194 56.100 0.161 0.000 0.968 240 R CB -0.955 29.407 30.300 0.104 0.000 0.861 240 R HN 0.522 nan 8.270 nan 0.000 0.440 241 Y N 1.221 121.555 120.300 0.057 0.000 2.163 241 Y HA -0.169 4.382 4.550 0.001 0.000 0.288 241 Y C 2.425 178.433 175.900 0.181 0.000 1.136 241 Y CA 1.555 59.715 58.100 0.101 0.000 1.147 241 Y CB -0.345 38.161 38.460 0.077 0.000 0.987 241 Y HN 0.099 nan 8.280 nan 0.000 0.509 242 A N -0.058 122.945 122.820 0.305 0.000 1.902 242 A HA -0.222 4.099 4.320 0.001 0.000 0.217 242 A C 2.094 179.846 177.584 0.280 0.000 1.181 242 A CA 1.964 54.177 52.037 0.293 0.000 0.623 242 A CB -0.706 18.505 19.000 0.350 0.000 0.818 242 A HN 0.601 nan 8.150 nan 0.000 0.443 243 E N -1.430 118.980 120.200 0.350 0.000 2.031 243 E HA -0.189 4.161 4.350 0.001 0.000 0.193 243 E C 1.796 178.509 176.600 0.187 0.000 0.994 243 E CA 1.391 57.971 56.400 0.300 0.000 0.800 243 E CB -0.285 29.651 29.700 0.394 0.000 0.752 243 E HN 0.701 nan 8.360 nan 0.000 0.447 244 F N 2.190 122.151 119.950 0.017 0.000 2.095 244 F HA -0.226 4.301 4.527 0.001 0.000 0.298 244 F C 1.880 177.634 175.800 -0.077 0.000 1.104 244 F CA 1.497 59.452 58.000 -0.076 0.000 1.232 244 F CB -0.081 38.824 39.000 -0.158 0.000 0.987 244 F HN -0.052 nan 8.300 nan 0.000 0.475 245 N N 0.549 119.289 118.700 0.067 0.000 2.188 245 N HA -0.111 4.629 4.740 0.001 0.000 0.184 245 N C 1.899 177.381 175.510 -0.047 0.000 1.018 245 N CA 1.599 54.652 53.050 0.004 0.000 0.858 245 N CB -0.467 38.059 38.487 0.065 0.000 0.989 245 N HN 0.359 nan 8.380 nan 0.000 0.426 246 L N -0.421 120.802 121.223 -0.001 0.000 2.209 246 L HA 0.052 4.393 4.340 0.001 0.000 0.207 246 L C 1.731 178.572 176.870 -0.048 0.000 1.094 246 L CA 0.450 55.288 54.840 -0.003 0.000 0.790 246 L CB 0.065 42.147 42.059 0.038 0.000 0.932 246 L HN -0.024 nan 8.230 nan 0.000 0.447 247 V N -0.905 118.968 119.914 -0.067 0.000 2.795 247 V HA 0.008 4.128 4.120 0.001 0.000 0.243 247 V C 1.812 177.812 176.094 -0.156 0.000 1.069 247 V CA 1.082 63.342 62.300 -0.067 0.000 1.089 247 V CB 0.541 32.390 31.823 0.043 0.000 0.756 247 V HN 0.259 nan 8.190 nan 0.000 0.471 248 I N -1.103 119.249 120.570 -0.362 0.000 3.673 248 I HA 0.190 4.360 4.170 0.001 0.000 0.281 248 I C 0.675 176.424 176.117 -0.613 0.000 1.182 248 I CA 0.013 60.979 61.300 -0.557 0.000 1.391 248 I CB 0.222 37.688 38.000 -0.890 0.000 1.383 248 I HN 0.186 nan 8.210 nan 0.000 0.456 249 D N 1.964 121.909 120.400 -0.758 0.000 2.586 249 D HA -0.062 4.578 4.640 0.001 0.000 0.234 249 D C 1.333 177.611 176.300 -0.036 0.000 1.132 249 D CA 0.645 54.452 54.000 -0.321 0.000 0.860 249 D CB 0.813 41.582 40.800 -0.052 0.000 1.159 249 D HN 0.024 nan 8.370 nan 0.000 0.490 250 R N 2.608 123.196 120.500 0.147 0.000 2.062 250 R HA -0.031 4.309 4.340 0.001 0.000 0.229 250 R C 2.153 178.547 176.300 0.158 0.000 1.128 250 R CA 1.144 57.331 56.100 0.146 0.000 0.960 250 R CB -0.346 30.065 30.300 0.185 0.000 0.855 250 R HN 0.623 nan 8.270 nan 0.000 0.432 251 G N 0.027 108.930 108.800 0.171 0.000 2.418 251 G HA2 -0.247 3.714 3.960 0.001 0.000 0.217 251 G HA3 -0.247 3.714 3.960 0.001 0.000 0.217 251 G C 1.363 176.376 174.900 0.187 0.000 1.158 251 G CA 1.262 46.468 45.100 0.176 0.000 0.771 251 G HN 0.253 nan 8.290 nan 0.000 0.545 252 T N 0.809 115.449 114.554 0.143 0.000 2.643 252 T HA -0.085 4.265 4.350 0.001 0.000 0.264 252 T C 2.299 177.046 174.700 0.079 0.000 1.045 252 T CA 1.477 63.636 62.100 0.099 0.000 1.155 252 T CB -0.230 68.680 68.868 0.070 0.000 0.863 252 T HN 0.256 nan 8.240 nan 0.000 0.420 253 K N 0.069 120.508 120.400 0.065 0.000 2.052 253 K HA -0.178 4.143 4.320 0.001 0.000 0.215 253 K C 2.050 178.698 176.600 0.080 0.000 1.053 253 K CA 1.890 58.207 56.287 0.051 0.000 0.934 253 K CB -0.498 32.031 32.500 0.047 0.000 0.717 253 K HN 0.248 nan 8.250 nan 0.000 0.450 254 F N 1.059 121.008 119.950 -0.002 0.000 2.075 254 F HA -0.157 4.370 4.527 0.001 0.000 0.297 254 F C 2.223 178.021 175.800 -0.003 0.000 1.113 254 F CA 1.939 59.937 58.000 -0.003 0.000 1.218 254 F CB -0.853 38.149 39.000 0.004 0.000 0.984 254 F HN 0.069 nan 8.300 nan 0.000 0.472 255 G N 0.702 109.562 108.800 0.099 0.000 2.491 255 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 255 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 255 G C 1.782 176.625 174.900 -0.095 0.000 1.180 255 G CA 1.258 46.358 45.100 -0.001 0.000 0.774 255 G HN 0.435 nan 8.290 nan 0.000 0.562 256 L N -0.242 120.945 121.223 -0.060 0.000 2.131 256 L HA -0.127 4.213 4.340 0.001 0.000 0.210 256 L C 3.124 179.928 176.870 -0.110 0.000 1.092 256 L CA 1.221 56.017 54.840 -0.073 0.000 0.759 256 L CB -0.353 41.681 42.059 -0.042 0.000 0.903 256 L HN 0.309 nan 8.230 nan 0.000 0.435 257 Q N -0.713 118.998 119.800 -0.149 0.000 2.163 257 Q HA -0.092 4.249 4.340 0.001 0.000 0.198 257 Q C 2.051 177.915 176.000 -0.226 0.000 0.954 257 Q CA 1.572 57.275 55.803 -0.166 0.000 0.851 257 Q CB 0.109 28.754 28.738 -0.155 0.000 0.928 257 Q HN 0.520 nan 8.270 nan 0.000 0.459 258 S N -1.311 114.170 115.700 -0.365 0.000 2.572 258 S HA 0.318 4.789 4.470 0.001 0.000 0.228 258 S C 0.877 175.332 174.600 -0.241 0.000 0.963 258 S CA 0.169 58.134 58.200 -0.392 0.000 0.939 258 S CB 0.785 63.508 63.200 -0.794 0.000 0.804 258 S HN 0.430 nan 8.310 nan 0.000 0.480 259 G N 0.237 108.933 108.800 -0.174 0.000 2.255 259 G HA2 -0.018 3.942 3.960 0.001 0.000 0.239 259 G HA3 -0.018 3.942 3.960 0.001 0.000 0.239 259 G C 0.342 175.185 174.900 -0.094 0.000 1.083 259 G CA -0.381 44.653 45.100 -0.111 0.000 0.826 259 G HN 1.015 nan 8.290 nan 0.000 0.493 260 G N -0.892 107.843 108.800 -0.108 0.000 2.599 260 G HA2 0.513 4.473 3.960 0.001 0.000 0.264 260 G HA3 0.513 4.473 3.960 0.001 0.000 0.264 260 G C 0.316 175.118 174.900 -0.163 0.000 1.200 260 G CA -0.424 44.621 45.100 -0.092 0.000 0.896 260 G HN 0.595 nan 8.290 nan 0.000 0.536 261 R N 0.455 120.784 120.500 -0.286 0.000 2.291 261 R HA 0.164 4.505 4.340 0.001 0.000 0.333 261 R C 1.502 177.637 176.300 -0.274 0.000 1.082 261 R CA 0.051 55.902 56.100 -0.415 0.000 0.948 261 R CB -0.121 29.620 30.300 -0.931 0.000 1.009 261 R HN 0.561 nan 8.270 nan 0.000 0.460 262 T N 2.886 117.331 114.554 -0.183 0.000 2.597 262 T HA -0.184 4.167 4.350 0.001 0.000 0.267 262 T C 1.183 175.829 174.700 -0.090 0.000 1.053 262 T CA 1.449 63.483 62.100 -0.110 0.000 1.165 262 T CB -0.000 68.818 68.868 -0.082 0.000 0.863 262 T HN 0.596 nan 8.240 nan 0.000 0.427 263 E N 0.858 120.994 120.200 -0.107 0.000 2.204 263 E HA -0.003 4.347 4.350 0.001 0.000 0.194 263 E C 2.554 179.121 176.600 -0.053 0.000 0.989 263 E CA 0.575 56.937 56.400 -0.063 0.000 0.824 263 E CB -0.266 29.400 29.700 -0.057 0.000 0.756 263 E HN 0.402 nan 8.360 nan 0.000 0.477 264 S N 0.816 116.441 115.700 -0.125 0.000 2.387 264 S HA -0.014 4.456 4.470 0.001 0.000 0.226 264 S C 2.109 176.710 174.600 0.002 0.000 1.026 264 S CA 0.479 58.638 58.200 -0.068 0.000 0.972 264 S CB -0.048 63.045 63.200 -0.177 0.000 0.814 264 S HN 0.192 nan 8.310 nan 0.000 0.477 265 I N 1.260 121.817 120.570 -0.021 0.000 2.252 265 I HA -0.071 4.100 4.170 0.001 0.000 0.245 265 I C 1.152 177.307 176.117 0.064 0.000 1.102 265 I CA 1.106 62.425 61.300 0.032 0.000 1.385 265 I CB -0.163 37.844 38.000 0.012 0.000 1.064 265 I HN 0.181 nan 8.210 nan 0.000 0.414 266 L N 1.663 122.915 121.223 0.048 0.000 2.715 266 L HA 0.110 4.450 4.340 0.001 0.000 0.238 266 L C 2.011 178.943 176.870 0.103 0.000 1.212 266 L CA -0.053 54.833 54.840 0.076 0.000 1.017 266 L CB -0.399 41.691 42.059 0.052 0.000 1.269 266 L HN 0.349 nan 8.230 nan 0.000 0.452 267 I N -3.015 117.622 120.570 0.112 0.000 2.493 267 I HA -0.174 3.996 4.170 0.001 0.000 0.254 267 I C 2.583 178.816 176.117 0.195 0.000 1.160 267 I CA 1.314 62.698 61.300 0.140 0.000 1.445 267 I CB -0.366 37.715 38.000 0.135 0.000 1.086 267 I HN 0.311 nan 8.210 nan 0.000 0.433 268 S N 2.053 117.880 115.700 0.213 0.000 2.419 268 S HA -0.013 4.457 4.470 0.001 0.000 0.233 268 S C 1.074 175.958 174.600 0.473 0.000 1.016 268 S CA 0.287 58.673 58.200 0.309 0.000 0.974 268 S CB -1.033 62.325 63.200 0.263 0.000 0.786 268 S HN 0.475 nan 8.310 nan 0.000 0.492 269 L N 3.167 124.581 121.223 0.318 0.000 2.456 269 L HA 0.294 4.634 4.340 0.001 0.000 0.272 269 L C -1.962 174.993 176.870 0.142 0.000 1.189 269 L CA -1.918 53.075 54.840 0.256 0.000 0.846 269 L CB -0.063 42.086 42.059 0.150 0.000 1.111 269 L HN 0.162 nan 8.230 nan 0.000 0.475 270 P HA 0.116 nan 4.420 nan 0.000 0.272 270 P C -2.181 174.976 177.300 -0.237 0.000 1.230 270 P CA -1.388 61.398 63.100 -0.523 0.000 0.788 270 P CB 0.193 31.580 31.700 -0.522 0.000 0.949 271 P HA -0.024 nan 4.420 nan 0.000 0.219 271 P C 0.103 177.319 177.300 -0.140 0.000 1.150 271 P CA 1.380 64.404 63.100 -0.126 0.000 0.814 271 P CB 0.563 32.200 31.700 -0.105 0.000 0.787 272 R N -0.703 119.672 120.500 -0.208 0.000 2.584 272 R HA 0.732 5.073 4.340 0.001 0.000 0.276 272 R C -1.161 174.948 176.300 -0.318 0.000 1.046 272 R CA -0.619 55.350 56.100 -0.219 0.000 0.906 272 R CB 2.560 32.738 30.300 -0.204 0.000 1.215 272 R HN -0.043 nan 8.270 nan 0.000 0.449 273 A N 2.529 125.139 122.820 -0.350 0.000 2.498 273 A HA 0.786 5.107 4.320 0.001 0.000 0.298 273 A C -0.947 176.239 177.584 -0.663 0.000 1.075 273 A CA -0.813 50.877 52.037 -0.577 0.000 0.714 273 A CB 1.742 20.327 19.000 -0.692 0.000 1.299 273 A HN 0.671 nan 8.150 nan 0.000 0.407 274 R N 0.282 120.213 120.500 -0.949 0.000 2.807 274 R HA 0.589 4.930 4.340 0.001 0.000 0.276 274 R C -1.669 174.097 176.300 -0.891 0.000 0.979 274 R CA -0.551 54.983 56.100 -0.944 0.000 0.928 274 R CB 1.854 31.185 30.300 -1.615 0.000 1.191 274 R HN 0.750 nan 8.270 nan 0.000 0.471 275 W N 0.350 121.529 121.300 -0.202 0.000 2.998 275 W HA 0.519 5.179 4.660 0.001 0.000 0.335 275 W C -0.499 176.185 176.519 0.275 0.000 1.110 275 W CA -0.794 56.606 57.345 0.092 0.000 1.230 275 W CB 2.440 31.942 29.460 0.070 0.000 1.405 275 W HN 0.765 nan 8.180 nan 0.000 0.493 276 G N 1.458 110.642 108.800 0.641 0.000 2.620 276 G HA2 0.412 4.373 3.960 0.001 0.000 0.301 276 G HA3 0.412 4.373 3.960 0.001 0.000 0.301 276 G C -2.145 173.022 174.900 0.445 0.000 1.347 276 G CA -0.767 44.645 45.100 0.521 0.000 0.971 276 G HN 0.317 nan 8.290 nan 0.000 0.488 277 Y N 1.935 122.387 120.300 0.252 0.000 2.650 277 Y HA 0.192 4.743 4.550 0.001 0.000 0.331 277 Y C 0.994 177.000 175.900 0.176 0.000 1.165 277 Y CA 0.671 58.882 58.100 0.185 0.000 1.473 277 Y CB 0.444 38.979 38.460 0.125 0.000 1.224 277 Y HN 0.711 nan 8.280 nan 0.000 0.533 278 D N 4.167 124.287 120.400 -0.467 0.000 2.708 278 D HA -0.313 4.328 4.640 0.001 0.000 0.236 278 D C -0.708 175.519 176.300 -0.121 0.000 1.146 278 D CA 0.893 54.656 54.000 -0.395 0.000 0.662 278 D CB -1.160 39.231 40.800 -0.681 0.000 1.059 278 D HN 0.701 nan 8.370 nan 0.000 0.428 279 W N 1.191 122.419 121.300 -0.121 0.000 2.251 279 W HA 0.345 5.005 4.660 0.001 0.000 0.327 279 W C 0.135 176.563 176.519 -0.152 0.000 1.361 279 W CA 0.185 57.422 57.345 -0.180 0.000 1.234 279 W CB 0.421 29.703 29.460 -0.297 0.000 1.212 279 W HN 0.035 nan 8.180 nan 0.000 0.557 280 Q N 7.304 126.338 119.800 -1.277 0.000 2.379 280 Q HA 0.375 4.715 4.340 0.001 0.000 0.278 280 Q C -2.220 172.904 176.000 -1.460 0.000 1.068 280 Q CA -2.181 52.880 55.803 -1.237 0.000 0.816 280 Q CB 2.249 30.663 28.738 -0.539 0.000 1.387 280 Q HN 0.295 nan 8.270 nan 0.000 0.413 281 P HA -0.068 nan 4.420 nan 0.000 0.272 281 P C -0.668 176.444 177.300 -0.313 0.000 1.230 281 P CA -0.168 62.646 63.100 -0.477 0.000 0.788 281 P CB 0.711 32.320 31.700 -0.152 0.000 0.949 282 E N 1.822 121.913 120.200 -0.181 0.000 2.415 282 E HA 0.080 4.431 4.350 0.001 0.000 0.263 282 E C -1.969 174.572 176.600 -0.099 0.000 0.995 282 E CA -1.554 54.773 56.400 -0.122 0.000 0.915 282 E CB -0.060 29.602 29.700 -0.063 0.000 0.951 282 E HN 0.251 nan 8.360 nan 0.000 0.449 283 P HA 0.055 nan 4.420 nan 0.000 0.269 283 P C 0.081 177.360 177.300 -0.035 0.000 1.209 283 P CA 0.685 63.752 63.100 -0.056 0.000 0.776 283 P CB 0.610 32.280 31.700 -0.050 0.000 0.876 284 G N 0.589 109.376 108.800 -0.021 0.000 2.143 284 G HA2 -0.181 3.779 3.960 0.001 0.000 0.248 284 G HA3 -0.181 3.779 3.960 0.001 0.000 0.248 284 G C 0.218 175.117 174.900 -0.002 0.000 0.991 284 G CA 0.378 45.472 45.100 -0.010 0.000 0.689 284 G HN 0.838 nan 8.290 nan 0.000 0.522 285 T N -3.632 110.918 114.554 -0.007 0.000 2.942 285 T HA 0.734 5.084 4.350 0.001 0.000 0.289 285 T C -1.241 173.472 174.700 0.021 0.000 1.044 285 T CA -1.194 60.906 62.100 0.001 0.000 1.023 285 T CB 2.770 71.621 68.868 -0.028 0.000 1.123 285 T HN -0.143 nan 8.240 nan 0.000 0.512 286 P HA -0.052 nan 4.420 nan 0.000 0.218 286 P C 1.111 178.404 177.300 -0.012 0.000 1.148 286 P CA 1.007 64.183 63.100 0.127 0.000 0.822 286 P CB 0.085 31.932 31.700 0.246 0.000 0.784 287 E N -0.220 119.835 120.200 -0.241 0.000 2.051 287 E HA -0.145 4.206 4.350 0.001 0.000 0.192 287 E C 2.169 178.633 176.600 -0.226 0.000 0.991 287 E CA 1.652 57.612 56.400 -0.734 0.000 0.799 287 E CB -1.138 28.008 29.700 -0.923 0.000 0.748 287 E HN 0.154 nan 8.360 nan 0.000 0.449 288 A N 0.596 123.362 122.820 -0.089 0.000 1.969 288 A HA -0.153 4.167 4.320 0.001 0.000 0.218 288 A C 2.109 179.750 177.584 0.096 0.000 1.169 288 A CA 1.562 53.602 52.037 0.006 0.000 0.635 288 A CB -0.423 18.565 19.000 -0.021 0.000 0.810 288 A HN 0.101 nan 8.150 nan 0.000 0.445 289 R N -0.766 119.811 120.500 0.129 0.000 2.193 289 R HA -0.099 4.241 4.340 0.001 0.000 0.229 289 R C 1.879 178.433 176.300 0.423 0.000 1.110 289 R CA 1.103 57.346 56.100 0.239 0.000 0.988 289 R CB -0.408 30.045 30.300 0.255 0.000 0.871 289 R HN 0.450 nan 8.270 nan 0.000 0.458 290 L N 0.395 121.848 121.223 0.383 0.000 1.971 290 L HA -0.208 4.133 4.340 0.001 0.000 0.215 290 L C 2.015 179.093 176.870 0.347 0.000 1.072 290 L CA 2.702 57.794 54.840 0.420 0.000 0.758 290 L CB -1.090 41.167 42.059 0.331 0.000 0.889 290 L HN 0.377 nan 8.230 nan 0.000 0.433 291 T N -3.891 110.813 114.554 0.251 0.000 3.014 291 T HA -0.037 4.314 4.350 0.001 0.000 0.263 291 T C 1.681 176.472 174.700 0.151 0.000 1.078 291 T CA 0.975 63.184 62.100 0.181 0.000 1.135 291 T CB -0.392 68.560 68.868 0.141 0.000 0.895 291 T HN 0.462 nan 8.240 nan 0.000 0.480 292 E N -0.210 120.082 120.200 0.154 0.000 2.072 292 E HA -0.015 4.335 4.350 0.001 0.000 0.190 292 E C 1.699 178.392 176.600 0.154 0.000 0.982 292 E CA 1.034 57.509 56.400 0.125 0.000 0.803 292 E CB -0.068 29.693 29.700 0.102 0.000 0.755 292 E HN 0.599 nan 8.360 nan 0.000 0.453 293 Y N -0.545 119.771 120.300 0.027 0.000 2.453 293 Y HA 0.049 4.599 4.550 0.001 0.000 0.273 293 Y C 1.755 177.643 175.900 -0.021 0.000 1.130 293 Y CA 0.520 58.564 58.100 -0.093 0.000 1.271 293 Y CB -0.510 37.769 38.460 -0.303 0.000 1.253 293 Y HN -0.137 nan 8.280 nan 0.000 0.512 294 F N 0.949 120.933 119.950 0.058 0.000 2.095 294 F HA -0.209 4.319 4.527 0.001 0.000 0.298 294 F C 2.164 178.047 175.800 0.137 0.000 1.104 294 F CA 1.688 59.734 58.000 0.076 0.000 1.232 294 F CB -0.721 38.416 39.000 0.228 0.000 0.987 294 F HN 0.051 nan 8.300 nan 0.000 0.475 295 L N -1.288 120.109 121.223 0.290 0.000 2.478 295 L HA -0.109 4.232 4.340 0.001 0.000 0.223 295 L C 1.932 178.889 176.870 0.145 0.000 1.140 295 L CA 0.591 55.562 54.840 0.218 0.000 0.842 295 L CB -0.443 41.722 42.059 0.177 0.000 0.953 295 L HN 0.229 nan 8.230 nan 0.000 0.452 296 M N -0.653 118.981 119.600 0.056 0.000 2.516 296 M HA 0.001 4.482 4.480 0.001 0.000 0.259 296 M C 2.001 178.240 176.300 -0.102 0.000 1.146 296 M CA 1.144 56.446 55.300 0.003 0.000 1.122 296 M CB 0.008 32.612 32.600 0.006 0.000 1.341 296 M HN -0.051 nan 8.290 nan 0.000 0.478 297 K N 0.526 120.775 120.400 -0.253 0.000 1.978 297 K HA -0.114 4.207 4.320 0.001 0.000 0.214 297 K C 0.219 176.580 176.600 -0.398 0.000 1.049 297 K CA 1.530 57.529 56.287 -0.481 0.000 0.939 297 K CB 0.073 31.971 32.500 -1.003 0.000 0.721 297 K HN 0.197 nan 8.250 nan 0.000 0.441 298 R N -0.024 120.290 120.500 -0.310 0.000 3.525 298 R HA -0.185 4.155 4.340 0.001 0.000 0.276 298 R C -0.811 175.298 176.300 -0.318 0.000 1.116 298 R CA 0.725 56.735 56.100 -0.149 0.000 0.745 298 R CB -1.494 28.790 30.300 -0.027 0.000 1.185 298 R HN 0.320 nan 8.270 nan 0.000 0.454 299 Q N -0.764 118.580 119.800 -0.760 0.000 2.759 299 Q HA 0.221 4.561 4.340 0.001 0.000 0.225 299 Q C -1.177 174.438 176.000 -0.642 0.000 0.823 299 Q CA -0.303 55.205 55.803 -0.492 0.000 0.828 299 Q CB 0.493 29.034 28.738 -0.328 0.000 1.425 299 Q HN 0.335 nan 8.270 nan 0.000 0.449 300 W N 3.150 124.402 121.300 -0.081 0.000 2.714 300 W HA 0.443 5.104 4.660 0.001 0.000 0.353 300 W C 0.185 176.741 176.519 0.062 0.000 0.999 300 W CA 0.012 57.333 57.345 -0.040 0.000 1.629 300 W CB 1.294 30.630 29.460 -0.207 0.000 1.106 300 W HN 0.407 nan 8.180 nan 0.000 0.545 301 V N 0.000 120.054 119.914 0.233 0.000 2.409 301 V HA 0.000 4.121 4.120 0.001 0.000 0.244 301 V CA 0.000 62.400 62.300 0.166 0.000 1.235 301 V CB 0.000 31.877 31.823 0.089 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556