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 2h6b_1_A DATA FIRST_RESID 3 DATA SEQUENCE VEGLGKDFCG AIIPDNFFPI EKLRNYTQMG LIRDFAKGSA VIMPGEEITS DATA SEQUENCE MIFLVEGKIK LDIIFEDGSE KLLYYAGGNS LIGKLYPTGN NIYATAMEPT DATA SEQUENCE RTCWFSEKSL RTVFRTDEDM IFEIFKNYLT KVAYYARQVA EMNTYNPTIR DATA SEQUENCE ILRLFYELCS SQGKRVGDTY EITMPLSQKS IGEITGVHHV TVSRVLACLK DATA SEQUENCE RENILDKKKN KIIVYNLGEL KHLSEQTXXX XXXXXXSVDK LAAALDHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.074 176.094 -0.034 0.000 1.182 3 V CA 0.000 62.283 62.300 -0.029 0.000 1.235 3 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 4 E N 2.387 122.560 120.200 -0.045 0.000 2.338 4 E HA 0.490 4.840 4.350 -0.000 0.000 0.272 4 E C 0.391 176.955 176.600 -0.061 0.000 1.029 4 E CA 0.338 56.705 56.400 -0.054 0.000 0.872 4 E CB 1.740 31.402 29.700 -0.064 0.000 1.015 4 E HN 0.991 nan 8.360 nan 0.000 0.417 5 G N 1.338 110.101 108.800 -0.061 0.000 2.582 5 G HA2 0.123 4.083 3.960 -0.000 0.000 0.232 5 G HA3 0.123 4.083 3.960 -0.000 0.000 0.232 5 G C 0.558 175.386 174.900 -0.120 0.000 1.458 5 G CA -0.495 44.563 45.100 -0.069 0.000 1.062 5 G HN 0.477 nan 8.290 nan 0.000 0.566 6 L N -0.473 120.655 121.223 -0.158 0.000 2.156 6 L HA 0.385 4.725 4.340 -0.000 0.000 0.208 6 L C 1.066 177.743 176.870 -0.322 0.000 1.095 6 L CA 2.067 56.723 54.840 -0.306 0.000 0.770 6 L CB -0.557 41.274 42.059 -0.379 0.000 0.914 6 L HN 0.913 nan 8.230 nan 0.000 0.439 7 G N -1.606 107.073 108.800 -0.202 0.000 2.328 7 G HA2 0.222 4.181 3.960 -0.000 0.000 0.295 7 G HA3 0.222 4.181 3.960 -0.000 0.000 0.295 7 G C -1.483 173.370 174.900 -0.077 0.000 1.413 7 G CA -0.930 44.083 45.100 -0.145 0.000 0.817 7 G HN 0.020 nan 8.290 nan 0.000 0.546 8 K N 0.418 120.790 120.400 -0.045 0.000 2.168 8 K HA 0.409 4.728 4.320 -0.000 0.000 0.258 8 K C -0.202 176.419 176.600 0.035 0.000 1.010 8 K CA -0.460 55.824 56.287 -0.005 0.000 0.929 8 K CB 0.996 33.495 32.500 -0.001 0.000 0.998 8 K HN 0.622 nan 8.250 nan 0.000 0.479 9 D N 1.709 122.141 120.400 0.054 0.000 2.192 9 D HA 0.182 4.822 4.640 -0.000 0.000 0.246 9 D C -1.303 175.084 176.300 0.144 0.000 1.042 9 D CA -0.454 53.592 54.000 0.076 0.000 0.847 9 D CB 0.941 41.762 40.800 0.035 0.000 1.186 9 D HN 0.308 nan 8.370 nan 0.000 0.461 10 F N 3.769 123.735 119.950 0.026 0.000 2.518 10 F HA 0.303 4.830 4.527 -0.000 0.000 0.323 10 F C 0.143 175.961 175.800 0.030 0.000 1.129 10 F CA -1.054 56.960 58.000 0.025 0.000 0.920 10 F CB 0.975 39.992 39.000 0.028 0.000 1.160 10 F HN 0.708 nan 8.300 nan 0.000 0.440 11 C N 5.852 124.625 119.300 -0.878 0.000 3.886 11 C HA -0.022 4.438 4.460 -0.000 0.000 0.295 11 C C 1.537 176.344 174.990 -0.305 0.000 1.411 11 C CA 1.539 60.120 59.018 -0.728 0.000 2.059 11 C CB -2.205 24.837 27.740 -1.162 0.000 1.329 11 C HN 2.135 nan 8.230 nan 0.000 0.670 12 G N -1.072 107.627 108.800 -0.169 0.000 2.199 12 G HA2 0.162 4.122 3.960 -0.000 0.000 0.254 12 G HA3 0.162 4.122 3.960 -0.000 0.000 0.254 12 G C 0.031 174.924 174.900 -0.012 0.000 0.982 12 G CA 0.699 45.755 45.100 -0.073 0.000 0.632 12 G HN 2.414 nan 8.290 nan 0.000 0.529 13 A N 0.021 122.852 122.820 0.018 0.000 2.342 13 A HA 0.827 5.147 4.320 -0.000 0.000 0.323 13 A C 0.115 177.770 177.584 0.119 0.000 1.125 13 A CA -0.624 51.467 52.037 0.090 0.000 0.785 13 A CB 0.977 20.053 19.000 0.128 0.000 1.221 13 A HN 0.622 nan 8.150 nan 0.000 0.463 14 I N 1.763 122.419 120.570 0.143 0.000 2.519 14 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 14 I C -0.697 175.495 176.117 0.124 0.000 1.047 14 I CA -0.188 61.181 61.300 0.114 0.000 1.381 14 I CB 1.274 39.336 38.000 0.102 0.000 1.417 14 I HN 0.467 nan 8.210 nan 0.000 0.540 15 I N 8.015 128.633 120.570 0.080 0.000 2.337 15 I HA 0.244 4.414 4.170 -0.000 0.000 0.285 15 I C -2.187 173.933 176.117 0.006 0.000 1.041 15 I CA -1.801 59.564 61.300 0.108 0.000 1.199 15 I CB 0.622 38.717 38.000 0.158 0.000 1.370 15 I HN 0.277 nan 8.210 nan 0.000 0.470 16 P HA 0.155 nan 4.420 nan 0.000 0.276 16 P C -0.560 176.658 177.300 -0.137 0.000 1.243 16 P CA -0.064 62.802 63.100 -0.389 0.000 0.768 16 P CB 0.948 32.122 31.700 -0.876 0.000 0.856 17 D N 0.870 121.162 120.400 -0.179 0.000 2.540 17 D HA 0.075 4.715 4.640 -0.000 0.000 0.229 17 D C 0.120 176.343 176.300 -0.127 0.000 1.250 17 D CA -0.207 53.775 54.000 -0.031 0.000 0.817 17 D CB -0.506 40.279 40.800 -0.024 0.000 1.060 17 D HN 0.196 nan 8.370 nan 0.000 0.508 18 N N 0.048 118.580 118.700 -0.281 0.000 2.605 18 N HA 0.144 4.884 4.740 -0.000 0.000 0.265 18 N C -1.521 173.850 175.510 -0.232 0.000 1.625 18 N CA -0.425 52.497 53.050 -0.213 0.000 0.862 18 N CB -0.321 38.064 38.487 -0.170 0.000 1.415 18 N HN -0.082 nan 8.380 nan 0.000 0.513 19 F N 0.837 120.657 119.950 -0.217 0.000 2.607 19 F HA 0.168 4.695 4.527 -0.000 0.000 0.374 19 F C 0.988 176.772 175.800 -0.027 0.000 1.104 19 F CA -0.117 57.792 58.000 -0.152 0.000 1.296 19 F CB 0.230 39.084 39.000 -0.243 0.000 1.085 19 F HN 0.171 nan 8.300 nan 0.000 0.584 20 F N 5.267 125.287 119.950 0.116 0.000 2.025 20 F HA -0.186 4.341 4.527 -0.000 0.000 0.147 20 F C -1.810 174.025 175.800 0.059 0.000 1.043 20 F CA -1.363 56.682 58.000 0.075 0.000 0.647 20 F CB -0.917 38.137 39.000 0.090 0.000 0.548 20 F HN 0.115 nan 8.300 nan 0.000 0.726 21 P HA 0.164 nan 4.420 nan 0.000 0.272 21 P C -0.222 176.976 177.300 -0.170 0.000 1.223 21 P CA 0.129 63.153 63.100 -0.127 0.000 0.784 21 P CB 0.971 32.600 31.700 -0.120 0.000 0.923 22 I N 1.539 122.155 120.570 0.076 0.000 2.750 22 I HA 0.195 4.365 4.170 -0.000 0.000 0.279 22 I C 1.459 177.688 176.117 0.187 0.000 1.206 22 I CA -0.235 61.132 61.300 0.110 0.000 1.101 22 I CB 0.596 38.682 38.000 0.143 0.000 1.431 22 I HN 0.303 nan 8.210 nan 0.000 0.551 23 E N 2.933 123.199 120.200 0.109 0.000 2.114 23 E HA -0.244 4.106 4.350 -0.000 0.000 0.199 23 E C 1.675 178.330 176.600 0.090 0.000 1.008 23 E CA 1.619 58.094 56.400 0.124 0.000 0.810 23 E CB 0.197 29.924 29.700 0.044 0.000 0.739 23 E HN 0.454 nan 8.360 nan 0.000 0.456 24 K N 0.075 120.504 120.400 0.047 0.000 2.283 24 K HA -0.083 4.237 4.320 -0.000 0.000 0.202 24 K C 1.979 178.578 176.600 -0.002 0.000 1.048 24 K CA 0.431 56.736 56.287 0.031 0.000 0.948 24 K CB -0.003 32.554 32.500 0.096 0.000 0.742 24 K HN 0.171 nan 8.250 nan 0.000 0.458 25 L N 0.605 121.751 121.223 -0.127 0.000 2.265 25 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 25 L C 2.116 178.768 176.870 -0.364 0.000 1.117 25 L CA 0.946 55.580 54.840 -0.343 0.000 0.782 25 L CB -0.269 41.198 42.059 -0.987 0.000 0.914 25 L HN 0.147 nan 8.230 nan 0.000 0.441 26 R N 0.046 120.424 120.500 -0.203 0.000 2.170 26 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 26 R C 1.524 177.771 176.300 -0.089 0.000 1.145 26 R CA 1.627 57.739 56.100 0.020 0.000 0.984 26 R CB -0.558 29.804 30.300 0.104 0.000 0.869 26 R HN 0.609 nan 8.270 nan 0.000 0.455 27 N N -0.746 117.785 118.700 -0.283 0.000 2.467 27 N HA -0.067 4.672 4.740 -0.000 0.000 0.184 27 N C 0.117 175.205 175.510 -0.704 0.000 1.106 27 N CA 0.460 53.193 53.050 -0.530 0.000 0.892 27 N CB 0.321 38.324 38.487 -0.806 0.000 0.969 27 N HN 0.308 nan 8.380 nan 0.000 0.454 28 Y N -0.873 119.434 120.300 0.012 0.000 2.641 28 Y HA 0.131 4.681 4.550 -0.000 0.000 0.248 28 Y C 1.976 177.991 175.900 0.191 0.000 1.170 28 Y CA -0.346 57.792 58.100 0.064 0.000 1.201 28 Y CB 0.126 38.578 38.460 -0.014 0.000 1.232 28 Y HN 0.071 nan 8.280 nan 0.000 0.537 29 T N -2.054 112.623 114.554 0.205 0.000 2.833 29 T HA -0.259 4.091 4.350 -0.000 0.000 0.269 29 T C 1.843 176.561 174.700 0.030 0.000 1.054 29 T CA 1.336 63.514 62.100 0.130 0.000 1.135 29 T CB -0.170 68.767 68.868 0.116 0.000 0.869 29 T HN 0.446 nan 8.240 nan 0.000 0.466 30 Q N 1.788 121.622 119.800 0.056 0.000 2.248 30 Q HA -0.158 4.182 4.340 -0.000 0.000 0.208 30 Q C 2.000 178.024 176.000 0.041 0.000 0.984 30 Q CA 1.574 57.398 55.803 0.035 0.000 0.875 30 Q CB -0.834 27.927 28.738 0.037 0.000 0.910 30 Q HN 0.631 nan 8.270 nan 0.000 0.433 31 M N 0.258 119.917 119.600 0.099 0.000 2.556 31 M HA 0.251 4.731 4.480 -0.000 0.000 0.245 31 M C 1.109 177.433 176.300 0.040 0.000 1.128 31 M CA 0.601 55.963 55.300 0.103 0.000 1.069 31 M CB 0.489 33.194 32.600 0.175 0.000 1.469 31 M HN 0.187 nan 8.290 nan 0.000 0.494 32 G N 0.933 109.647 108.800 -0.144 0.000 2.857 32 G HA2 0.605 4.565 3.960 -0.000 0.000 0.217 32 G HA3 0.605 4.565 3.960 -0.000 0.000 0.217 32 G C -1.483 173.298 174.900 -0.198 0.000 1.357 32 G CA -0.519 44.357 45.100 -0.373 0.000 1.033 32 G HN 0.113 nan 8.290 nan 0.000 0.571 33 L N 0.500 121.619 121.223 -0.173 0.000 2.343 33 L HA 0.529 4.868 4.340 -0.000 0.000 0.278 33 L C -0.760 176.085 176.870 -0.041 0.000 0.996 33 L CA -0.864 53.922 54.840 -0.090 0.000 0.831 33 L CB 1.377 43.389 42.059 -0.077 0.000 1.232 33 L HN 0.234 nan 8.230 nan 0.000 0.413 34 I N 5.712 126.258 120.570 -0.041 0.000 2.352 34 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 34 I C 0.138 176.233 176.117 -0.037 0.000 1.036 34 I CA -0.071 61.235 61.300 0.010 0.000 1.336 34 I CB 0.470 38.471 38.000 0.001 0.000 1.407 34 I HN 0.607 nan 8.210 nan 0.000 0.497 35 R N 4.729 125.241 120.500 0.021 0.000 2.561 35 R HA 0.512 4.851 4.340 -0.000 0.000 0.297 35 R C -1.277 174.970 176.300 -0.089 0.000 0.969 35 R CA -0.913 55.107 56.100 -0.133 0.000 0.879 35 R CB 2.509 32.672 30.300 -0.228 0.000 1.178 35 R HN 0.449 nan 8.270 nan 0.000 0.445 36 D N 1.956 122.152 120.400 -0.341 0.000 2.252 36 D HA 0.510 5.150 4.640 -0.000 0.000 0.245 36 D C -0.784 175.189 176.300 -0.545 0.000 1.009 36 D CA -0.086 53.785 54.000 -0.216 0.000 0.870 36 D CB 1.523 42.246 40.800 -0.127 0.000 1.251 36 D HN 0.208 nan 8.370 nan 0.000 0.460 37 F N 0.435 120.401 119.950 0.027 0.000 2.569 37 F HA 0.538 5.065 4.527 -0.000 0.000 0.312 37 F C 0.336 176.145 175.800 0.016 0.000 1.109 37 F CA -1.024 56.991 58.000 0.026 0.000 0.919 37 F CB 1.686 40.714 39.000 0.047 0.000 1.211 37 F HN 0.264 nan 8.300 nan 0.000 0.446 38 A N 2.730 125.641 122.820 0.152 0.000 2.322 38 A HA 0.427 4.747 4.320 -0.000 0.000 0.269 38 A C 0.021 177.670 177.584 0.107 0.000 1.094 38 A CA -0.747 51.348 52.037 0.096 0.000 0.807 38 A CB 0.468 19.500 19.000 0.055 0.000 1.047 38 A HN 0.807 nan 8.150 nan 0.000 0.487 39 K N 0.365 120.807 120.400 0.070 0.000 2.511 39 K HA 0.166 4.486 4.320 -0.000 0.000 0.277 39 K C 1.268 177.902 176.600 0.056 0.000 1.025 39 K CA 1.517 57.836 56.287 0.053 0.000 1.112 39 K CB -0.314 32.208 32.500 0.036 0.000 0.859 39 K HN 1.660 nan 8.250 nan 0.000 0.485 40 G N 2.219 111.047 108.800 0.048 0.000 2.268 40 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.240 40 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.240 40 G C 0.136 175.078 174.900 0.070 0.000 1.010 40 G CA 0.227 45.359 45.100 0.053 0.000 0.618 40 G HN 0.668 nan 8.290 nan 0.000 0.516 41 S N 1.102 116.860 115.700 0.096 0.000 2.563 41 S HA 0.501 4.971 4.470 -0.000 0.000 0.284 41 S C 0.789 175.441 174.600 0.086 0.000 1.331 41 S CA 0.370 58.657 58.200 0.145 0.000 1.047 41 S CB 1.143 64.503 63.200 0.267 0.000 0.859 41 S HN 1.596 nan 8.310 nan 0.000 0.514 42 A N 3.125 126.021 122.820 0.126 0.000 2.347 42 A HA 0.373 4.693 4.320 -0.000 0.000 0.287 42 A C 0.981 178.551 177.584 -0.024 0.000 1.199 42 A CA -0.608 51.466 52.037 0.062 0.000 0.851 42 A CB 0.073 19.199 19.000 0.209 0.000 1.118 42 A HN 0.699 nan 8.150 nan 0.000 0.525 43 V N 3.400 123.131 119.914 -0.304 0.000 2.649 43 V HA 0.077 4.197 4.120 -0.000 0.000 0.248 43 V C 0.574 176.612 176.094 -0.093 0.000 1.054 43 V CA 1.315 63.257 62.300 -0.596 0.000 1.073 43 V CB -0.454 30.924 31.823 -0.742 0.000 0.699 43 V HN 0.732 nan 8.190 nan 0.000 0.463 44 I N 0.374 120.908 120.570 -0.060 0.000 2.534 44 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 44 I C -0.666 175.517 176.117 0.110 0.000 1.077 44 I CA -0.212 61.118 61.300 0.049 0.000 1.051 44 I CB 2.090 40.072 38.000 -0.030 0.000 1.234 44 I HN 0.031 nan 8.210 nan 0.000 0.425 45 M N 7.224 126.913 119.600 0.148 0.000 2.409 45 M HA 0.354 4.833 4.480 -0.000 0.000 0.329 45 M C -1.571 174.791 176.300 0.103 0.000 1.180 45 M CA -2.230 53.172 55.300 0.171 0.000 1.053 45 M CB 1.335 34.006 32.600 0.119 0.000 1.586 45 M HN 0.243 nan 8.290 nan 0.000 0.461 46 P HA -0.044 nan 4.420 nan 0.000 0.222 46 P C 0.958 178.257 177.300 -0.002 0.000 1.147 46 P CA 1.192 64.298 63.100 0.009 0.000 0.790 46 P CB 0.121 31.793 31.700 -0.047 0.000 0.780 47 G N -0.612 108.192 108.800 0.007 0.000 3.088 47 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.217 47 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.217 47 G C 0.421 175.337 174.900 0.027 0.000 1.159 47 G CA -0.159 44.947 45.100 0.010 0.000 0.760 47 G HN 0.275 nan 8.290 nan 0.000 0.550 48 E N 0.736 120.962 120.200 0.043 0.000 2.366 48 E HA 0.268 4.618 4.350 -0.000 0.000 0.266 48 E C -0.471 176.166 176.600 0.062 0.000 1.051 48 E CA -0.427 56.010 56.400 0.063 0.000 0.884 48 E CB 0.619 30.376 29.700 0.094 0.000 1.006 48 E HN 0.208 nan 8.360 nan 0.000 0.417 49 E N 4.865 125.106 120.200 0.068 0.000 2.081 49 E HA 0.199 4.549 4.350 -0.000 0.000 0.281 49 E C -1.005 175.653 176.600 0.096 0.000 0.986 49 E CA -0.521 55.920 56.400 0.068 0.000 0.796 49 E CB 0.515 30.249 29.700 0.057 0.000 1.085 49 E HN 0.309 nan 8.360 nan 0.000 0.398 50 I N 5.074 125.697 120.570 0.089 0.000 2.354 50 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 50 I C 0.277 176.432 176.117 0.064 0.000 0.989 50 I CA -0.479 60.886 61.300 0.107 0.000 1.188 50 I CB 1.199 39.232 38.000 0.056 0.000 1.342 50 I HN 0.788 nan 8.210 nan 0.000 0.457 51 T N 0.126 114.725 114.554 0.074 0.000 3.672 51 T HA 0.395 4.745 4.350 -0.000 0.000 0.296 51 T C 0.032 174.728 174.700 -0.007 0.000 0.979 51 T CA -0.436 61.664 62.100 0.000 0.000 1.013 51 T CB -0.085 68.802 68.868 0.032 0.000 1.184 51 T HN 0.365 nan 8.240 nan 0.000 0.477 52 S N 1.263 116.971 115.700 0.013 0.000 2.546 52 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 52 S C -0.437 174.121 174.600 -0.070 0.000 1.121 52 S CA -0.928 57.292 58.200 0.034 0.000 0.887 52 S CB 1.612 64.951 63.200 0.232 0.000 1.094 52 S HN 0.453 nan 8.310 nan 0.000 0.474 53 M N 2.688 122.281 119.600 -0.012 0.000 2.217 53 M HA 0.376 4.856 4.480 -0.000 0.000 0.354 53 M C -0.863 175.417 176.300 -0.033 0.000 1.225 53 M CA 0.317 55.604 55.300 -0.021 0.000 1.137 53 M CB 0.119 32.736 32.600 0.028 0.000 1.576 53 M HN 0.476 nan 8.290 nan 0.000 0.461 54 I N 3.493 123.958 120.570 -0.174 0.000 2.382 54 I HA 0.294 4.464 4.170 -0.000 0.000 0.285 54 I C -0.853 175.253 176.117 -0.020 0.000 1.007 54 I CA -0.446 60.653 61.300 -0.335 0.000 1.142 54 I CB 0.940 38.465 38.000 -0.792 0.000 1.289 54 I HN 0.493 nan 8.210 nan 0.000 0.453 55 F N 7.440 127.397 119.950 0.011 0.000 2.404 55 F HA 0.481 5.007 4.527 -0.000 0.000 0.345 55 F C -0.617 175.225 175.800 0.070 0.000 1.110 55 F CA -0.565 57.497 58.000 0.102 0.000 1.130 55 F CB 0.986 40.167 39.000 0.301 0.000 1.129 55 F HN 0.293 nan 8.300 nan 0.000 0.500 56 L N 7.862 128.658 121.223 -0.712 0.000 2.282 56 L HA 0.220 4.560 4.340 -0.000 0.000 0.287 56 L C 0.326 176.742 176.870 -0.757 0.000 1.075 56 L CA -0.440 54.090 54.840 -0.518 0.000 0.839 56 L CB 0.914 42.786 42.059 -0.313 0.000 1.219 56 L HN 0.737 nan 8.230 nan 0.000 0.434 57 V N 3.047 122.739 119.914 -0.369 0.000 2.255 57 V HA 0.025 4.145 4.120 -0.000 0.000 0.243 57 V C 0.600 176.637 176.094 -0.096 0.000 1.038 57 V CA 1.179 63.392 62.300 -0.145 0.000 1.008 57 V CB -0.283 31.586 31.823 0.076 0.000 0.645 57 V HN 0.668 nan 8.190 nan 0.000 0.449 58 E N -1.429 118.738 120.200 -0.055 0.000 2.366 58 E HA 0.567 4.917 4.350 -0.000 0.000 0.278 58 E C -0.081 176.507 176.600 -0.020 0.000 0.923 58 E CA 0.507 56.886 56.400 -0.034 0.000 0.761 58 E CB 2.236 31.934 29.700 -0.005 0.000 1.231 58 E HN 0.363 nan 8.360 nan 0.000 0.443 59 G N 1.719 110.504 108.800 -0.024 0.000 2.337 59 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.197 59 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.197 59 G C -1.155 173.732 174.900 -0.022 0.000 1.238 59 G CA -0.388 44.705 45.100 -0.011 0.000 1.119 59 G HN 0.500 nan 8.290 nan 0.000 0.514 60 K N -0.630 119.765 120.400 -0.008 0.000 2.570 60 K HA 0.620 4.940 4.320 -0.000 0.000 0.256 60 K C -1.669 174.942 176.600 0.017 0.000 0.939 60 K CA -0.739 55.549 56.287 0.003 0.000 0.833 60 K CB 1.426 33.924 32.500 -0.004 0.000 1.318 60 K HN 0.625 nan 8.250 nan 0.000 0.433 61 I N 2.981 123.575 120.570 0.040 0.000 2.545 61 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 61 I C -0.643 175.516 176.117 0.070 0.000 1.040 61 I CA -0.813 60.490 61.300 0.006 0.000 1.068 61 I CB 2.089 40.055 38.000 -0.058 0.000 1.251 61 I HN 0.374 nan 8.210 nan 0.000 0.424 62 K N 6.847 127.239 120.400 -0.013 0.000 2.240 62 K HA 0.536 4.856 4.320 -0.000 0.000 0.271 62 K C -1.480 174.958 176.600 -0.269 0.000 1.018 62 K CA -0.567 55.657 56.287 -0.104 0.000 0.874 62 K CB 1.238 33.705 32.500 -0.056 0.000 1.098 62 K HN 0.531 nan 8.250 nan 0.000 0.458 63 L N 4.722 125.739 121.223 -0.343 0.000 2.298 63 L HA 0.376 4.715 4.340 -0.000 0.000 0.284 63 L C -1.321 175.322 176.870 -0.379 0.000 1.013 63 L CA -0.428 54.162 54.840 -0.416 0.000 0.824 63 L CB 1.154 42.825 42.059 -0.647 0.000 1.221 63 L HN 0.650 nan 8.230 nan 0.000 0.418 64 D N 4.369 124.603 120.400 -0.277 0.000 2.340 64 D HA 0.461 5.101 4.640 -0.000 0.000 0.240 64 D C -0.686 175.498 176.300 -0.194 0.000 1.001 64 D CA -0.159 53.728 54.000 -0.188 0.000 0.888 64 D CB 2.879 43.642 40.800 -0.063 0.000 1.310 64 D HN 0.407 nan 8.370 nan 0.000 0.474 65 I N 1.196 121.617 120.570 -0.247 0.000 2.437 65 I HA 0.338 4.508 4.170 -0.000 0.000 0.298 65 I C -1.044 174.810 176.117 -0.439 0.000 0.984 65 I CA -0.629 60.441 61.300 -0.383 0.000 1.214 65 I CB 0.723 38.391 38.000 -0.553 0.000 1.365 65 I HN 0.116 nan 8.210 nan 0.000 0.469 66 I N 7.593 127.909 120.570 -0.423 0.000 2.389 66 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 66 I C -0.434 175.429 176.117 -0.424 0.000 0.999 66 I CA -0.276 60.828 61.300 -0.326 0.000 1.129 66 I CB 1.115 39.018 38.000 -0.161 0.000 1.288 66 I HN 0.443 nan 8.210 nan 0.000 0.444 67 F N 3.556 123.418 119.950 -0.147 0.000 2.380 67 F HA 0.236 4.763 4.527 -0.000 0.000 0.321 67 F C 1.620 177.375 175.800 -0.075 0.000 1.103 67 F CA -0.362 57.532 58.000 -0.177 0.000 1.067 67 F CB 0.899 39.633 39.000 -0.444 0.000 1.265 67 F HN 0.424 nan 8.300 nan 0.000 0.517 68 E N 0.190 120.508 120.200 0.197 0.000 2.204 68 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 68 E C 1.347 178.011 176.600 0.107 0.000 0.989 68 E CA 1.162 57.630 56.400 0.113 0.000 0.824 68 E CB -0.323 29.440 29.700 0.104 0.000 0.756 68 E HN 0.526 nan 8.360 nan 0.000 0.477 69 D N -0.889 119.604 120.400 0.156 0.000 2.352 69 D HA 0.017 4.656 4.640 -0.000 0.000 0.232 69 D C 1.318 177.679 176.300 0.103 0.000 1.055 69 D CA 0.771 54.844 54.000 0.122 0.000 0.891 69 D CB -0.141 40.750 40.800 0.151 0.000 0.897 69 D HN 0.210 nan 8.370 nan 0.000 0.529 70 G N 0.430 109.286 108.800 0.094 0.000 2.234 70 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 70 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 70 G C 0.490 175.439 174.900 0.080 0.000 0.987 70 G CA 0.579 45.713 45.100 0.057 0.000 0.625 70 G HN 0.898 nan 8.290 nan 0.000 0.532 71 S N -0.023 115.766 115.700 0.150 0.000 2.558 71 S HA 0.425 4.895 4.470 -0.000 0.000 0.287 71 S C 0.033 174.733 174.600 0.167 0.000 1.321 71 S CA 0.760 59.066 58.200 0.176 0.000 1.048 71 S CB 1.947 65.294 63.200 0.244 0.000 0.844 71 S HN 0.819 nan 8.310 nan 0.000 0.512 72 E N 0.416 120.689 120.200 0.123 0.000 2.266 72 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 72 E C -1.225 175.429 176.600 0.090 0.000 0.879 72 E CA -0.907 55.528 56.400 0.058 0.000 0.762 72 E CB 1.316 31.038 29.700 0.037 0.000 1.199 72 E HN 0.625 nan 8.360 nan 0.000 0.422 73 K N 3.733 124.153 120.400 0.034 0.000 2.535 73 K HA 0.278 4.598 4.320 -0.000 0.000 0.251 73 K C -1.782 174.809 176.600 -0.015 0.000 0.942 73 K CA -0.746 55.579 56.287 0.063 0.000 0.798 73 K CB 1.366 33.975 32.500 0.182 0.000 1.267 73 K HN 0.463 nan 8.250 nan 0.000 0.434 74 L N 5.620 126.835 121.223 -0.014 0.000 2.499 74 L HA 0.171 4.511 4.340 -0.000 0.000 0.273 74 L C -0.122 176.729 176.870 -0.032 0.000 1.195 74 L CA 0.637 55.426 54.840 -0.084 0.000 0.882 74 L CB 0.161 42.154 42.059 -0.111 0.000 1.133 74 L HN 0.891 nan 8.230 nan 0.000 0.483 75 L N 5.433 126.599 121.223 -0.096 0.000 2.265 75 L HA 0.209 4.549 4.340 -0.000 0.000 0.195 75 L C -0.210 176.783 176.870 0.206 0.000 1.083 75 L CA 0.158 55.015 54.840 0.029 0.000 0.798 75 L CB -0.214 41.746 42.059 -0.166 0.000 0.989 75 L HN 0.783 nan 8.230 nan 0.000 0.472 76 Y N -3.882 116.411 120.300 -0.012 0.000 2.713 76 Y HA 0.524 5.074 4.550 -0.000 0.000 0.335 76 Y C -1.507 174.258 175.900 -0.225 0.000 1.222 76 Y CA -1.876 56.219 58.100 -0.008 0.000 1.061 76 Y CB 0.714 39.341 38.460 0.278 0.000 1.314 76 Y HN -0.184 nan 8.280 nan 0.000 0.453 77 Y N 1.185 121.679 120.300 0.323 0.000 2.419 77 Y HA 0.816 5.366 4.550 -0.000 0.000 0.328 77 Y C 0.030 176.056 175.900 0.210 0.000 1.162 77 Y CA -0.814 57.410 58.100 0.207 0.000 1.174 77 Y CB 2.107 40.601 38.460 0.056 0.000 1.228 77 Y HN 0.832 nan 8.280 nan 0.000 0.473 78 A N 1.164 124.166 122.820 0.304 0.000 2.343 78 A HA 0.766 5.085 4.320 -0.000 0.000 0.308 78 A C 0.060 177.672 177.584 0.046 0.000 1.092 78 A CA -0.132 51.988 52.037 0.138 0.000 0.751 78 A CB 0.495 19.595 19.000 0.167 0.000 1.203 78 A HN 0.898 nan 8.150 nan 0.000 0.452 79 G N 0.682 109.471 108.800 -0.018 0.000 2.702 79 G HA2 0.560 4.520 3.960 -0.000 0.000 0.254 79 G HA3 0.560 4.520 3.960 -0.000 0.000 0.254 79 G C 0.517 175.355 174.900 -0.102 0.000 1.380 79 G CA -0.217 44.851 45.100 -0.054 0.000 1.042 79 G HN 1.271 nan 8.290 nan 0.000 0.557 80 G N -0.773 107.963 108.800 -0.107 0.000 2.353 80 G HA2 0.314 4.274 3.960 -0.000 0.000 0.239 80 G HA3 0.314 4.274 3.960 -0.000 0.000 0.239 80 G C 0.509 175.313 174.900 -0.159 0.000 1.295 80 G CA 0.633 45.644 45.100 -0.148 0.000 0.884 80 G HN 0.773 nan 8.290 nan 0.000 0.537 81 N N -0.257 118.275 118.700 -0.281 0.000 2.936 81 N HA -0.184 4.556 4.740 -0.000 0.000 0.236 81 N C 0.580 176.059 175.510 -0.053 0.000 0.930 81 N CA 1.263 54.235 53.050 -0.129 0.000 0.966 81 N CB -1.326 37.191 38.487 0.049 0.000 1.090 81 N HN 0.499 nan 8.380 nan 0.000 0.592 82 S N 0.378 115.990 115.700 -0.146 0.000 2.592 82 S HA 0.484 4.954 4.470 -0.000 0.000 0.271 82 S C 0.241 174.828 174.600 -0.022 0.000 1.326 82 S CA -0.370 57.795 58.200 -0.057 0.000 1.024 82 S CB 1.515 64.676 63.200 -0.065 0.000 0.921 82 S HN 0.289 nan 8.310 nan 0.000 0.527 83 L N 3.148 124.408 121.223 0.062 0.000 2.362 83 L HA 0.593 4.933 4.340 -0.000 0.000 0.275 83 L C -1.178 175.705 176.870 0.020 0.000 0.998 83 L CA -0.240 54.654 54.840 0.091 0.000 0.820 83 L CB 1.145 43.272 42.059 0.114 0.000 1.270 83 L HN 0.592 nan 8.230 nan 0.000 0.415 84 I N 4.590 125.168 120.570 0.013 0.000 2.304 84 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 84 I C 1.105 177.192 176.117 -0.050 0.000 1.018 84 I CA -0.145 61.171 61.300 0.026 0.000 1.260 84 I CB 1.439 39.413 38.000 -0.043 0.000 1.390 84 I HN 0.847 nan 8.210 nan 0.000 0.475 85 G N 5.781 114.544 108.800 -0.061 0.000 3.562 85 G HA2 0.100 4.060 3.960 -0.000 0.000 0.279 85 G HA3 0.100 4.060 3.960 -0.000 0.000 0.279 85 G C 0.582 175.519 174.900 0.061 0.000 1.314 85 G CA -0.369 44.671 45.100 -0.101 0.000 1.189 85 G HN 0.555 nan 8.290 nan 0.000 0.562 86 K N 0.823 121.219 120.400 -0.007 0.000 3.006 86 K HA 0.167 4.487 4.320 -0.000 0.000 0.262 86 K C 1.173 177.742 176.600 -0.051 0.000 1.289 86 K CA -0.489 55.797 56.287 -0.002 0.000 1.245 86 K CB 0.541 33.013 32.500 -0.046 0.000 1.614 86 K HN 0.190 nan 8.250 nan 0.000 0.322 87 L N 0.538 121.709 121.223 -0.087 0.000 2.291 87 L HA -0.007 4.333 4.340 -0.000 0.000 0.214 87 L C -0.276 176.202 176.870 -0.653 0.000 1.120 87 L CA 1.500 56.115 54.840 -0.376 0.000 0.799 87 L CB 0.022 41.798 42.059 -0.472 0.000 0.925 87 L HN 0.214 nan 8.230 nan 0.000 0.446 88 Y N -1.554 118.791 120.300 0.076 0.000 2.576 88 Y HA 0.535 5.085 4.550 -0.000 0.000 0.346 88 Y C -2.102 173.822 175.900 0.039 0.000 1.018 88 Y CA -2.907 55.225 58.100 0.053 0.000 1.050 88 Y CB 0.216 38.700 38.460 0.039 0.000 1.280 88 Y HN -0.194 nan 8.280 nan 0.000 0.474 89 P HA 0.093 nan 4.420 nan 0.000 0.268 89 P C -0.356 176.997 177.300 0.089 0.000 1.204 89 P CA -0.043 63.120 63.100 0.105 0.000 0.768 89 P CB 0.571 32.324 31.700 0.088 0.000 0.842 90 T N -1.782 112.802 114.554 0.049 0.000 2.927 90 T HA 0.529 4.879 4.350 -0.000 0.000 0.286 90 T C 1.294 175.999 174.700 0.009 0.000 1.040 90 T CA -0.429 61.687 62.100 0.027 0.000 1.010 90 T CB 1.305 70.180 68.868 0.012 0.000 1.177 90 T HN 0.288 nan 8.240 nan 0.000 0.546 91 G N 0.473 109.273 108.800 0.000 0.000 2.776 91 G HA2 0.096 4.056 3.960 -0.000 0.000 0.209 91 G HA3 0.096 4.056 3.960 -0.000 0.000 0.209 91 G C 0.250 175.137 174.900 -0.021 0.000 1.145 91 G CA -0.237 44.862 45.100 -0.002 0.000 0.791 91 G HN 0.662 nan 8.290 nan 0.000 0.530 92 N N 1.136 119.809 118.700 -0.045 0.000 2.405 92 N HA 0.220 4.959 4.740 -0.000 0.000 0.299 92 N C -0.999 174.450 175.510 -0.100 0.000 1.075 92 N CA -0.483 52.510 53.050 -0.096 0.000 0.884 92 N CB 1.167 39.571 38.487 -0.137 0.000 1.194 92 N HN -0.080 nan 8.380 nan 0.000 0.491 93 N N 1.671 120.290 118.700 -0.134 0.000 2.419 93 N HA 0.302 5.042 4.740 -0.000 0.000 0.264 93 N C -0.446 174.983 175.510 -0.135 0.000 1.031 93 N CA -0.200 52.785 53.050 -0.108 0.000 0.951 93 N CB 1.207 39.636 38.487 -0.097 0.000 1.101 93 N HN 0.397 nan 8.380 nan 0.000 0.488 94 I N 2.494 123.012 120.570 -0.087 0.000 2.404 94 I HA 0.249 4.419 4.170 -0.000 0.000 0.293 94 I C -0.427 175.697 176.117 0.012 0.000 0.992 94 I CA -0.792 60.455 61.300 -0.089 0.000 1.149 94 I CB 1.070 38.996 38.000 -0.123 0.000 1.315 94 I HN 0.433 nan 8.210 nan 0.000 0.446 95 Y N 5.477 125.686 120.300 -0.152 0.000 2.328 95 Y HA 0.722 5.271 4.550 -0.000 0.000 0.333 95 Y C -0.582 175.233 175.900 -0.141 0.000 0.958 95 Y CA -0.642 57.386 58.100 -0.120 0.000 1.167 95 Y CB 1.428 39.826 38.460 -0.104 0.000 1.151 95 Y HN 0.675 nan 8.280 nan 0.000 0.470 96 A N 4.164 126.724 122.820 -0.433 0.000 2.371 96 A HA 0.734 5.054 4.320 -0.000 0.000 0.311 96 A C -0.784 176.470 177.584 -0.551 0.000 1.068 96 A CA -0.500 51.250 52.037 -0.477 0.000 0.744 96 A CB 1.116 19.927 19.000 -0.316 0.000 1.239 96 A HN 0.716 nan 8.150 nan 0.000 0.435 97 T N -0.524 113.729 114.554 -0.501 0.000 2.893 97 T HA 0.755 5.105 4.350 -0.000 0.000 0.291 97 T C -0.002 174.576 174.700 -0.202 0.000 1.028 97 T CA -0.074 61.806 62.100 -0.366 0.000 0.995 97 T CB 1.634 70.282 68.868 -0.365 0.000 1.051 97 T HN 1.711 nan 8.240 nan 0.000 0.470 98 A N 3.142 125.887 122.820 -0.126 0.000 2.454 98 A HA 0.497 4.817 4.320 -0.000 0.000 0.260 98 A C 1.086 178.666 177.584 -0.006 0.000 1.106 98 A CA -0.590 51.425 52.037 -0.038 0.000 0.780 98 A CB -0.277 18.754 19.000 0.052 0.000 1.044 98 A HN 1.003 nan 8.150 nan 0.000 0.498 99 M N 0.970 120.574 119.600 0.006 0.000 2.509 99 M HA 0.116 4.596 4.480 -0.000 0.000 0.250 99 M C 0.591 176.899 176.300 0.015 0.000 1.132 99 M CA 0.748 56.059 55.300 0.017 0.000 1.080 99 M CB 0.024 32.643 32.600 0.031 0.000 1.408 99 M HN 0.924 nan 8.290 nan 0.000 0.484 100 E N -0.989 119.223 120.200 0.020 0.000 2.439 100 E HA 0.375 4.725 4.350 -0.000 0.000 0.279 100 E C -2.993 173.630 176.600 0.038 0.000 1.077 100 E CA -2.177 54.235 56.400 0.021 0.000 0.849 100 E CB 0.817 30.521 29.700 0.007 0.000 1.408 100 E HN -0.257 nan 8.360 nan 0.000 0.457 101 P HA 0.095 nan 4.420 nan 0.000 0.261 101 P C -1.001 176.334 177.300 0.058 0.000 1.183 101 P CA 0.384 63.514 63.100 0.050 0.000 0.761 101 P CB 0.470 32.188 31.700 0.031 0.000 0.785 102 T N 3.867 118.483 114.554 0.102 0.000 2.928 102 T HA 0.411 4.761 4.350 -0.000 0.000 0.296 102 T C -0.509 174.294 174.700 0.171 0.000 1.000 102 T CA -0.693 61.477 62.100 0.117 0.000 0.989 102 T CB 1.408 70.346 68.868 0.117 0.000 1.005 102 T HN 0.248 nan 8.240 nan 0.000 0.442 103 R N 2.238 122.809 120.500 0.117 0.000 2.338 103 R HA 0.688 5.028 4.340 -0.000 0.000 0.317 103 R C -0.299 176.088 176.300 0.145 0.000 0.968 103 R CA -0.434 55.745 56.100 0.132 0.000 0.849 103 R CB 0.771 31.115 30.300 0.074 0.000 1.128 103 R HN 0.785 nan 8.270 nan 0.000 0.448 104 T N 0.124 114.828 114.554 0.250 0.000 2.907 104 T HA 0.431 4.781 4.350 -0.000 0.000 0.292 104 T C -0.893 174.000 174.700 0.322 0.000 1.043 104 T CA -0.793 61.470 62.100 0.270 0.000 1.003 104 T CB 1.601 70.713 68.868 0.408 0.000 1.084 104 T HN 0.617 nan 8.240 nan 0.000 0.483 105 C N 3.442 122.921 119.300 0.297 0.000 2.340 105 C HA 0.759 5.219 4.460 -0.000 0.000 0.323 105 C C -1.346 173.703 174.990 0.098 0.000 1.260 105 C CA -0.837 58.288 59.018 0.178 0.000 1.464 105 C CB -0.863 26.902 27.740 0.041 0.000 2.156 105 C HN 0.867 nan 8.230 nan 0.000 0.476 106 W N 5.472 126.660 121.300 -0.187 0.000 2.335 106 W HA 0.529 5.189 4.660 -0.000 0.000 0.307 106 W C -0.520 175.855 176.519 -0.239 0.000 1.117 106 W CA -0.647 56.642 57.345 -0.093 0.000 1.228 106 W CB 0.430 29.878 29.460 -0.020 0.000 1.240 106 W HN 0.556 nan 8.180 nan 0.000 0.468 107 F N 3.455 123.494 119.950 0.149 0.000 2.347 107 F HA 0.261 4.787 4.527 -0.000 0.000 0.366 107 F C 1.061 176.873 175.800 0.020 0.000 1.107 107 F CA -0.846 57.182 58.000 0.047 0.000 1.058 107 F CB 0.787 39.767 39.000 -0.033 0.000 1.236 107 F HN 0.232 nan 8.300 nan 0.000 0.456 108 S N 1.520 117.323 115.700 0.172 0.000 2.606 108 S HA 0.053 4.523 4.470 -0.000 0.000 0.257 108 S C 1.361 175.993 174.600 0.052 0.000 1.327 108 S CA -0.398 57.860 58.200 0.097 0.000 0.984 108 S CB 0.993 64.239 63.200 0.076 0.000 0.941 108 S HN 0.805 nan 8.310 nan 0.000 0.576 109 E N 0.599 120.809 120.200 0.016 0.000 2.058 109 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 109 E C 1.871 178.479 176.600 0.013 0.000 0.997 109 E CA 1.589 58.001 56.400 0.021 0.000 0.801 109 E CB -0.202 29.541 29.700 0.070 0.000 0.746 109 E HN 0.683 nan 8.360 nan 0.000 0.450 110 K N 0.707 121.122 120.400 0.025 0.000 2.063 110 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 110 K C 2.116 178.708 176.600 -0.014 0.000 1.048 110 K CA 2.029 58.324 56.287 0.013 0.000 0.928 110 K CB -0.475 32.039 32.500 0.024 0.000 0.713 110 K HN 0.167 nan 8.250 nan 0.000 0.442 111 S N -0.099 115.608 115.700 0.011 0.000 2.428 111 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 111 S C 2.021 176.568 174.600 -0.087 0.000 1.014 111 S CA 0.882 59.098 58.200 0.026 0.000 0.957 111 S CB -0.472 62.800 63.200 0.121 0.000 0.784 111 S HN 0.315 nan 8.310 nan 0.000 0.499 112 L N 0.754 121.854 121.223 -0.205 0.000 2.056 112 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 112 L C 3.136 179.468 176.870 -0.897 0.000 1.078 112 L CA 1.137 55.573 54.840 -0.675 0.000 0.749 112 L CB -0.450 41.273 42.059 -0.560 0.000 0.901 112 L HN 0.269 nan 8.230 nan 0.000 0.433 113 R N -0.412 119.879 120.500 -0.350 0.000 2.094 113 R HA -0.179 4.160 4.340 -0.000 0.000 0.239 113 R C 2.277 178.486 176.300 -0.151 0.000 1.137 113 R CA 2.173 58.193 56.100 -0.134 0.000 0.943 113 R CB -0.837 29.453 30.300 -0.016 0.000 0.850 113 R HN 0.360 nan 8.270 nan 0.000 0.433 114 T N 0.639 115.104 114.554 -0.148 0.000 2.684 114 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 114 T C 2.022 176.616 174.700 -0.176 0.000 1.036 114 T CA 1.549 63.585 62.100 -0.106 0.000 1.148 114 T CB -0.295 68.540 68.868 -0.053 0.000 0.863 114 T HN 0.011 nan 8.240 nan 0.000 0.436 115 V N 1.065 120.775 119.914 -0.340 0.000 2.295 115 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 115 V C 2.219 178.083 176.094 -0.382 0.000 1.049 115 V CA 1.637 63.657 62.300 -0.467 0.000 1.024 115 V CB -0.867 30.534 31.823 -0.705 0.000 0.648 115 V HN 0.384 nan 8.190 nan 0.000 0.447 116 F N 0.503 120.313 119.950 -0.234 0.000 2.293 116 F HA -0.023 4.504 4.527 -0.000 0.000 0.300 116 F C 2.458 178.175 175.800 -0.138 0.000 1.086 116 F CA 0.766 58.641 58.000 -0.209 0.000 1.375 116 F CB -0.977 37.911 39.000 -0.187 0.000 1.045 116 F HN 0.038 nan 8.300 nan 0.000 0.516 117 R N -0.453 120.075 120.500 0.046 0.000 2.115 117 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 117 R C 2.079 178.384 176.300 0.008 0.000 1.111 117 R CA 1.767 57.883 56.100 0.027 0.000 0.976 117 R CB -0.695 29.614 30.300 0.015 0.000 0.870 117 R HN 0.160 nan 8.270 nan 0.000 0.445 118 T N -0.583 113.954 114.554 -0.029 0.000 2.937 118 T HA -0.055 4.295 4.350 -0.000 0.000 0.260 118 T C 0.164 174.850 174.700 -0.023 0.000 1.051 118 T CA 0.942 63.036 62.100 -0.011 0.000 1.141 118 T CB 0.109 68.987 68.868 0.017 0.000 0.879 118 T HN 0.072 nan 8.240 nan 0.000 0.459 119 D N 0.528 120.861 120.400 -0.111 0.000 2.358 119 D HA 0.183 4.823 4.640 -0.000 0.000 0.253 119 D C 0.571 176.858 176.300 -0.021 0.000 1.288 119 D CA -0.299 53.651 54.000 -0.082 0.000 0.950 119 D CB 1.055 41.727 40.800 -0.212 0.000 1.197 119 D HN 0.107 nan 8.370 nan 0.000 0.550 120 E N 1.888 122.101 120.200 0.023 0.000 2.160 120 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 120 E C 0.435 177.065 176.600 0.050 0.000 0.991 120 E CA 1.094 57.511 56.400 0.028 0.000 0.810 120 E CB 0.391 30.129 29.700 0.064 0.000 0.742 120 E HN 0.398 nan 8.360 nan 0.000 0.466 121 D N -0.048 120.402 120.400 0.084 0.000 2.263 121 D HA -0.147 4.492 4.640 -0.000 0.000 0.208 121 D C 1.588 177.943 176.300 0.092 0.000 0.971 121 D CA 0.649 54.736 54.000 0.145 0.000 0.867 121 D CB -0.077 40.780 40.800 0.096 0.000 0.929 121 D HN 0.210 nan 8.370 nan 0.000 0.492 122 M N -0.020 119.578 119.600 -0.004 0.000 2.296 122 M HA -0.004 4.476 4.480 -0.000 0.000 0.265 122 M C 1.746 177.920 176.300 -0.210 0.000 1.064 122 M CA 0.695 55.980 55.300 -0.025 0.000 1.109 122 M CB -0.145 32.458 32.600 0.005 0.000 1.396 122 M HN -0.027 nan 8.290 nan 0.000 0.430 123 I N -1.045 119.142 120.570 -0.638 0.000 2.151 123 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 123 I C 1.714 177.066 176.117 -1.275 0.000 1.080 123 I CA 1.566 62.053 61.300 -1.355 0.000 1.339 123 I CB -0.521 36.460 38.000 -1.698 0.000 1.039 123 I HN 0.164 nan 8.210 nan 0.000 0.409 124 F N 0.419 120.053 119.950 -0.527 0.000 2.367 124 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 124 F C 2.520 178.269 175.800 -0.085 0.000 1.094 124 F CA 0.618 58.468 58.000 -0.249 0.000 1.409 124 F CB -0.406 38.540 39.000 -0.090 0.000 1.064 124 F HN -0.023 nan 8.300 nan 0.000 0.528 125 E N 0.618 120.864 120.200 0.077 0.000 2.110 125 E HA -0.165 4.184 4.350 -0.000 0.000 0.193 125 E C 2.394 179.052 176.600 0.097 0.000 0.988 125 E CA 1.153 57.648 56.400 0.159 0.000 0.804 125 E CB -0.502 29.313 29.700 0.193 0.000 0.745 125 E HN 0.443 nan 8.360 nan 0.000 0.458 126 I N 0.234 120.783 120.570 -0.036 0.000 2.286 126 I HA -0.206 3.963 4.170 -0.000 0.000 0.245 126 I C 2.030 178.242 176.117 0.158 0.000 1.104 126 I CA 0.464 61.758 61.300 -0.010 0.000 1.397 126 I CB -0.174 37.799 38.000 -0.046 0.000 1.072 126 I HN -0.047 nan 8.210 nan 0.000 0.417 127 F N 1.709 121.672 119.950 0.022 0.000 2.091 127 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 127 F C 2.451 178.241 175.800 -0.018 0.000 1.103 127 F CA 1.384 59.413 58.000 0.048 0.000 1.228 127 F CB -1.209 37.772 39.000 -0.033 0.000 0.984 127 F HN 0.004 nan 8.300 nan 0.000 0.477 128 K N -0.082 120.352 120.400 0.058 0.000 2.063 128 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 128 K C 2.050 178.412 176.600 -0.397 0.000 1.048 128 K CA 1.400 57.475 56.287 -0.353 0.000 0.928 128 K CB -0.376 31.593 32.500 -0.885 0.000 0.713 128 K HN 0.219 nan 8.250 nan 0.000 0.442 129 N N 0.307 118.903 118.700 -0.174 0.000 2.106 129 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 129 N C 1.758 177.253 175.510 -0.024 0.000 1.029 129 N CA 1.432 54.480 53.050 -0.002 0.000 0.848 129 N CB -0.106 38.420 38.487 0.065 0.000 1.007 129 N HN 0.272 nan 8.380 nan 0.000 0.423 130 Y N 0.668 120.973 120.300 0.008 0.000 2.165 130 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 130 Y C 2.434 178.315 175.900 -0.032 0.000 1.155 130 Y CA 0.742 58.838 58.100 -0.007 0.000 1.164 130 Y CB -0.199 38.283 38.460 0.035 0.000 0.978 130 Y HN 0.106 nan 8.280 nan 0.000 0.513 131 L N 0.191 121.495 121.223 0.135 0.000 2.083 131 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 131 L C 2.572 179.475 176.870 0.055 0.000 1.083 131 L CA 2.468 57.340 54.840 0.054 0.000 0.752 131 L CB -1.236 40.823 42.059 0.001 0.000 0.899 131 L HN 0.386 nan 8.230 nan 0.000 0.433 132 T N -3.073 111.510 114.554 0.048 0.000 2.759 132 T HA -0.261 4.089 4.350 -0.000 0.000 0.269 132 T C 1.907 176.703 174.700 0.159 0.000 1.042 132 T CA 1.776 63.963 62.100 0.145 0.000 1.140 132 T CB -0.478 68.542 68.868 0.253 0.000 0.864 132 T HN 0.407 nan 8.240 nan 0.000 0.455 133 K N 0.624 120.998 120.400 -0.043 0.000 2.025 133 K HA 0.056 4.375 4.320 -0.000 0.000 0.207 133 K C 2.465 179.159 176.600 0.158 0.000 1.049 133 K CA 1.199 57.359 56.287 -0.212 0.000 0.933 133 K CB -0.490 31.805 32.500 -0.343 0.000 0.714 133 K HN 0.207 nan 8.250 nan 0.000 0.438 134 V N 1.623 121.626 119.914 0.149 0.000 2.295 134 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 134 V C 2.390 178.570 176.094 0.143 0.000 1.049 134 V CA 2.076 64.470 62.300 0.157 0.000 1.024 134 V CB -0.800 31.072 31.823 0.082 0.000 0.648 134 V HN 0.373 nan 8.190 nan 0.000 0.447 135 A N -0.771 122.121 122.820 0.119 0.000 1.892 135 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 135 A C 2.176 179.827 177.584 0.112 0.000 1.188 135 A CA 2.436 54.535 52.037 0.104 0.000 0.631 135 A CB -0.858 18.204 19.000 0.102 0.000 0.822 135 A HN 0.650 nan 8.150 nan 0.000 0.447 136 Y N -0.892 119.438 120.300 0.051 0.000 2.089 136 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 136 Y C 2.267 178.123 175.900 -0.073 0.000 1.139 136 Y CA 2.125 60.212 58.100 -0.021 0.000 1.123 136 Y CB -0.654 37.809 38.460 0.007 0.000 0.980 136 Y HN 0.389 nan 8.280 nan 0.000 0.493 137 Y N -0.459 119.930 120.300 0.148 0.000 2.242 137 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 137 Y C 2.640 178.518 175.900 -0.037 0.000 1.137 137 Y CA 0.922 59.038 58.100 0.027 0.000 1.181 137 Y CB -0.859 37.690 38.460 0.148 0.000 0.989 137 Y HN 0.236 nan 8.280 nan 0.000 0.527 138 A N 0.554 123.450 122.820 0.127 0.000 1.883 138 A HA -0.245 4.074 4.320 -0.000 0.000 0.217 138 A C 2.274 179.860 177.584 0.003 0.000 1.186 138 A CA 1.887 53.960 52.037 0.061 0.000 0.624 138 A CB -0.752 18.280 19.000 0.053 0.000 0.822 138 A HN 0.430 nan 8.150 nan 0.000 0.444 139 R N -0.971 119.505 120.500 -0.040 0.000 2.083 139 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 139 R C 2.303 178.539 176.300 -0.106 0.000 1.137 139 R CA 1.730 57.786 56.100 -0.072 0.000 0.951 139 R CB -0.284 29.960 30.300 -0.093 0.000 0.851 139 R HN 0.501 nan 8.270 nan 0.000 0.434 140 Q N 0.120 119.801 119.800 -0.199 0.000 2.077 140 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 140 Q C 2.254 178.231 176.000 -0.038 0.000 0.989 140 Q CA 1.593 57.298 55.803 -0.163 0.000 0.853 140 Q CB -0.514 28.086 28.738 -0.231 0.000 0.907 140 Q HN 0.262 nan 8.270 nan 0.000 0.418 141 V N 1.103 121.019 119.914 0.003 0.000 2.295 141 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 141 V C 2.350 178.449 176.094 0.009 0.000 1.049 141 V CA 1.907 64.221 62.300 0.023 0.000 1.024 141 V CB -1.078 30.769 31.823 0.041 0.000 0.648 141 V HN 0.369 nan 8.190 nan 0.000 0.447 142 A N -1.036 121.784 122.820 0.001 0.000 1.969 142 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 142 A C 2.216 179.800 177.584 -0.001 0.000 1.169 142 A CA 1.750 53.788 52.037 0.001 0.000 0.635 142 A CB -0.430 18.569 19.000 -0.001 0.000 0.810 142 A HN 0.606 nan 8.150 nan 0.000 0.445 143 E N -0.773 119.421 120.200 -0.010 0.000 2.152 143 E HA 0.002 4.352 4.350 -0.000 0.000 0.192 143 E C 0.282 176.884 176.600 0.002 0.000 0.983 143 E CA -0.030 56.365 56.400 -0.009 0.000 0.818 143 E CB -0.098 29.587 29.700 -0.025 0.000 0.758 143 E HN 0.616 nan 8.360 nan 0.000 0.467 144 M N 1.762 121.365 119.600 0.006 0.000 2.252 144 M HA -0.025 4.455 4.480 -0.000 0.000 0.348 144 M C 0.157 176.470 176.300 0.022 0.000 1.334 144 M CA -0.171 55.138 55.300 0.015 0.000 1.071 144 M CB 0.245 32.855 32.600 0.017 0.000 1.763 144 M HN -0.131 nan 8.290 nan 0.000 0.452 145 N N 3.455 122.174 118.700 0.031 0.000 2.400 145 N HA 0.060 4.800 4.740 -0.000 0.000 0.267 145 N C -1.079 174.469 175.510 0.063 0.000 1.208 145 N CA 0.066 53.145 53.050 0.048 0.000 0.951 145 N CB 0.311 38.829 38.487 0.051 0.000 1.227 145 N HN 0.695 nan 8.380 nan 0.000 0.488 146 T N 0.867 115.459 114.554 0.064 0.000 2.907 146 T HA 0.650 5.000 4.350 -0.000 0.000 0.292 146 T C -0.578 174.189 174.700 0.113 0.000 1.043 146 T CA -0.819 61.300 62.100 0.031 0.000 1.003 146 T CB 1.207 70.065 68.868 -0.017 0.000 1.084 146 T HN 0.376 nan 8.240 nan 0.000 0.483 147 Y N -0.491 119.811 120.300 0.003 0.000 2.609 147 Y HA 0.760 5.309 4.550 -0.000 0.000 0.342 147 Y C -0.993 174.909 175.900 0.003 0.000 1.058 147 Y CA -1.355 56.746 58.100 0.002 0.000 1.055 147 Y CB 1.764 40.224 38.460 0.000 0.000 1.292 147 Y HN 0.904 nan 8.280 nan 0.000 0.476 148 N N 1.980 120.739 118.700 0.097 0.000 2.594 148 N HA 0.319 5.059 4.740 -0.000 0.000 0.280 148 N C -2.649 172.930 175.510 0.115 0.000 1.156 148 N CA -1.870 51.186 53.050 0.010 0.000 0.831 148 N CB 1.930 40.415 38.487 -0.003 0.000 1.379 148 N HN 0.364 nan 8.380 nan 0.000 0.536 149 P HA -0.178 nan 4.420 nan 0.000 0.217 149 P C 1.466 178.810 177.300 0.072 0.000 1.148 149 P CA 1.526 64.707 63.100 0.133 0.000 0.828 149 P CB 0.059 31.837 31.700 0.130 0.000 0.783 150 T N -2.826 111.761 114.554 0.054 0.000 2.849 150 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 150 T C 1.718 176.449 174.700 0.052 0.000 1.066 150 T CA 1.005 63.135 62.100 0.049 0.000 1.130 150 T CB -1.404 67.492 68.868 0.047 0.000 0.864 150 T HN 0.032 nan 8.240 nan 0.000 0.481 151 I N 0.839 121.440 120.570 0.053 0.000 2.567 151 I HA -0.058 4.112 4.170 -0.000 0.000 0.257 151 I C 2.911 179.051 176.117 0.039 0.000 1.184 151 I CA 0.861 62.192 61.300 0.051 0.000 1.451 151 I CB -0.298 37.731 38.000 0.048 0.000 1.089 151 I HN 0.139 nan 8.210 nan 0.000 0.441 152 R N 0.407 120.924 120.500 0.029 0.000 2.127 152 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 152 R C 2.171 178.450 176.300 -0.034 0.000 1.134 152 R CA 1.449 57.549 56.100 0.000 0.000 0.975 152 R CB -0.331 29.967 30.300 -0.003 0.000 0.865 152 R HN 0.352 nan 8.270 nan 0.000 0.447 153 I N 0.131 120.684 120.570 -0.028 0.000 2.252 153 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 153 I C 1.913 178.003 176.117 -0.045 0.000 1.102 153 I CA 0.978 62.220 61.300 -0.097 0.000 1.385 153 I CB -0.171 37.821 38.000 -0.014 0.000 1.064 153 I HN 0.139 nan 8.210 nan 0.000 0.414 154 L N 0.147 121.435 121.223 0.108 0.000 2.046 154 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 154 L C 2.742 179.714 176.870 0.170 0.000 1.077 154 L CA 1.397 56.365 54.840 0.213 0.000 0.747 154 L CB -0.933 41.213 42.059 0.144 0.000 0.896 154 L HN 0.248 nan 8.230 nan 0.000 0.432 155 R N 0.852 121.401 120.500 0.081 0.000 2.091 155 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 155 R C 2.135 178.475 176.300 0.067 0.000 1.136 155 R CA 1.443 57.592 56.100 0.082 0.000 0.959 155 R CB -0.888 29.432 30.300 0.033 0.000 0.856 155 R HN 0.207 nan 8.270 nan 0.000 0.437 156 L N -0.279 120.914 121.223 -0.050 0.000 2.012 156 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 156 L C 1.983 178.798 176.870 -0.091 0.000 1.073 156 L CA 1.823 56.580 54.840 -0.138 0.000 0.748 156 L CB -0.693 41.186 42.059 -0.300 0.000 0.891 156 L HN 0.256 nan 8.230 nan 0.000 0.431 157 F N -2.012 117.953 119.950 0.026 0.000 2.134 157 F HA -0.276 4.250 4.527 -0.000 0.000 0.299 157 F C 2.400 178.203 175.800 0.005 0.000 1.097 157 F CA 1.475 59.482 58.000 0.011 0.000 1.264 157 F CB -0.526 38.489 39.000 0.026 0.000 1.001 157 F HN 0.201 nan 8.300 nan 0.000 0.479 158 Y N 1.261 121.637 120.300 0.126 0.000 2.181 158 Y HA -0.255 4.295 4.550 -0.000 0.000 0.288 158 Y C 2.311 178.201 175.900 -0.016 0.000 1.146 158 Y CA 1.901 60.014 58.100 0.022 0.000 1.164 158 Y CB -0.550 37.903 38.460 -0.011 0.000 0.982 158 Y HN 0.049 nan 8.280 nan 0.000 0.515 159 E N 0.233 120.359 120.200 -0.123 0.000 2.072 159 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 159 E C 2.054 178.535 176.600 -0.198 0.000 0.985 159 E CA 1.791 58.073 56.400 -0.197 0.000 0.801 159 E CB -0.509 29.160 29.700 -0.051 0.000 0.750 159 E HN 0.591 nan 8.360 nan 0.000 0.452 160 L N -0.349 120.810 121.223 -0.106 0.000 2.093 160 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 160 L C 2.687 179.494 176.870 -0.104 0.000 1.085 160 L CA 0.970 55.767 54.840 -0.071 0.000 0.755 160 L CB -0.526 41.535 42.059 0.004 0.000 0.904 160 L HN 0.363 nan 8.230 nan 0.000 0.435 161 C N 0.017 119.227 119.300 -0.149 0.000 2.453 161 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 161 C C 3.329 178.144 174.990 -0.292 0.000 1.262 161 C CA 1.292 60.194 59.018 -0.193 0.000 1.718 161 C CB -0.677 26.933 27.740 -0.217 0.000 2.031 161 C HN 0.702 nan 8.230 nan 0.000 0.480 162 S N 0.759 116.183 115.700 -0.461 0.000 2.447 162 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 162 S C 1.670 176.136 174.600 -0.223 0.000 1.006 162 S CA 1.661 59.613 58.200 -0.414 0.000 0.957 162 S CB -0.564 62.275 63.200 -0.603 0.000 0.773 162 S HN 0.836 nan 8.310 nan 0.000 0.507 163 S N 0.885 116.479 115.700 -0.176 0.000 2.427 163 S HA 0.158 4.628 4.470 -0.000 0.000 0.224 163 S C 1.864 176.425 174.600 -0.064 0.000 1.047 163 S CA 0.038 58.177 58.200 -0.101 0.000 0.953 163 S CB -0.450 62.700 63.200 -0.083 0.000 0.824 163 S HN 0.497 nan 8.310 nan 0.000 0.502 164 Q N 0.946 120.711 119.800 -0.060 0.000 2.282 164 Q HA 0.296 4.636 4.340 -0.000 0.000 0.206 164 Q C 0.513 176.514 176.000 0.002 0.000 0.878 164 Q CA -0.149 55.639 55.803 -0.025 0.000 0.944 164 Q CB 0.598 29.324 28.738 -0.020 0.000 1.100 164 Q HN 0.645 nan 8.270 nan 0.000 0.509 165 G N 1.461 110.266 108.800 0.007 0.000 2.364 165 G HA2 0.143 4.103 3.960 -0.000 0.000 0.267 165 G HA3 0.143 4.103 3.960 -0.000 0.000 0.267 165 G C -0.433 174.575 174.900 0.180 0.000 1.233 165 G CA -0.310 44.850 45.100 0.101 0.000 0.885 165 G HN -0.087 nan 8.290 nan 0.000 0.490 166 K N 2.034 122.508 120.400 0.123 0.000 2.240 166 K HA 0.254 4.574 4.320 -0.000 0.000 0.271 166 K C 0.186 176.745 176.600 -0.068 0.000 1.018 166 K CA -1.111 55.207 56.287 0.051 0.000 0.874 166 K CB 1.986 34.487 32.500 0.001 0.000 1.098 166 K HN 0.546 nan 8.250 nan 0.000 0.458 167 R N 1.802 122.167 120.500 -0.224 0.000 2.458 167 R HA 0.100 4.439 4.340 -0.000 0.000 0.303 167 R C -0.867 175.246 176.300 -0.311 0.000 1.013 167 R CA 0.165 55.916 56.100 -0.581 0.000 1.026 167 R CB 0.011 30.004 30.300 -0.512 0.000 0.948 167 R HN 0.322 nan 8.270 nan 0.000 0.417 168 V N 6.340 126.074 119.914 -0.299 0.000 2.380 168 V HA 0.532 4.652 4.120 -0.000 0.000 0.286 168 V C 1.050 177.055 176.094 -0.149 0.000 1.015 168 V CA 0.067 62.267 62.300 -0.167 0.000 0.834 168 V CB 0.688 32.442 31.823 -0.114 0.000 1.009 168 V HN 1.082 nan 8.190 nan 0.000 0.428 169 G N 5.063 113.794 108.800 -0.114 0.000 2.611 169 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.301 169 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.301 169 G C 0.291 175.130 174.900 -0.103 0.000 1.233 169 G CA 0.650 45.703 45.100 -0.078 0.000 0.993 169 G HN 0.640 nan 8.290 nan 0.000 0.553 170 D N 1.828 122.199 120.400 -0.048 0.000 2.325 170 D HA 0.312 4.952 4.640 -0.000 0.000 0.234 170 D C 1.410 177.706 176.300 -0.007 0.000 1.122 170 D CA 1.246 55.234 54.000 -0.019 0.000 0.850 170 D CB -0.046 40.775 40.800 0.034 0.000 0.921 170 D HN 0.775 nan 8.370 nan 0.000 0.513 171 T N -2.893 111.604 114.554 -0.095 0.000 2.940 171 T HA 0.581 4.931 4.350 -0.000 0.000 0.288 171 T C -0.687 173.836 174.700 -0.294 0.000 1.045 171 T CA -0.761 61.278 62.100 -0.101 0.000 1.018 171 T CB 1.751 70.545 68.868 -0.123 0.000 1.151 171 T HN -0.154 nan 8.240 nan 0.000 0.529 172 Y N -0.228 120.000 120.300 -0.121 0.000 2.376 172 Y HA 0.526 5.075 4.550 -0.000 0.000 0.340 172 Y C 0.272 176.090 175.900 -0.136 0.000 0.965 172 Y CA -0.842 57.199 58.100 -0.099 0.000 1.078 172 Y CB 2.186 40.601 38.460 -0.075 0.000 1.193 172 Y HN 0.703 nan 8.280 nan 0.000 0.452 173 E N 4.080 124.292 120.200 0.020 0.000 2.145 173 E HA 0.496 4.846 4.350 -0.000 0.000 0.270 173 E C -1.175 175.430 176.600 0.008 0.000 0.906 173 E CA -0.522 55.862 56.400 -0.026 0.000 0.761 173 E CB 1.710 31.381 29.700 -0.048 0.000 1.116 173 E HN 0.503 nan 8.360 nan 0.000 0.408 174 I N 2.554 123.120 120.570 -0.005 0.000 2.339 174 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 174 I C -0.122 175.997 176.117 0.003 0.000 0.994 174 I CA -0.424 60.880 61.300 0.007 0.000 1.191 174 I CB 1.705 39.716 38.000 0.019 0.000 1.343 174 I HN 0.324 nan 8.210 nan 0.000 0.458 175 T N 8.567 123.123 114.554 0.004 0.000 2.891 175 T HA 0.619 4.969 4.350 -0.000 0.000 0.315 175 T C -0.271 174.433 174.700 0.008 0.000 1.054 175 T CA -0.426 61.675 62.100 0.003 0.000 0.958 175 T CB -0.105 68.763 68.868 -0.001 0.000 1.008 175 T HN 0.652 nan 8.240 nan 0.000 0.521 176 M N 2.090 121.698 119.600 0.014 0.000 2.484 176 M HA 0.508 4.988 4.480 -0.000 0.000 0.292 176 M C -3.391 172.923 176.300 0.023 0.000 1.123 176 M CA -1.882 53.427 55.300 0.016 0.000 0.910 176 M CB 2.401 35.011 32.600 0.016 0.000 1.782 176 M HN 0.014 nan 8.290 nan 0.000 0.512 177 P HA 0.486 nan 4.420 nan 0.000 0.293 177 P C -1.680 175.632 177.300 0.021 0.000 1.300 177 P CA -0.293 62.820 63.100 0.021 0.000 0.792 177 P CB 1.538 33.246 31.700 0.014 0.000 0.925 178 L N 3.451 124.693 121.223 0.032 0.000 2.555 178 L HA 0.330 4.670 4.340 -0.000 0.000 0.264 178 L C -0.130 176.751 176.870 0.019 0.000 0.972 178 L CA -0.326 54.526 54.840 0.020 0.000 0.876 178 L CB 1.385 43.468 42.059 0.039 0.000 1.216 178 L HN 0.435 nan 8.230 nan 0.000 0.415 179 S N 2.732 118.426 115.700 -0.009 0.000 2.593 179 S HA 0.223 4.693 4.470 -0.000 0.000 0.269 179 S C 0.836 175.391 174.600 -0.074 0.000 1.334 179 S CA -0.266 57.922 58.200 -0.022 0.000 1.015 179 S CB 0.944 64.129 63.200 -0.026 0.000 0.912 179 S HN 0.774 nan 8.310 nan 0.000 0.541 180 Q N 0.907 120.646 119.800 -0.103 0.000 2.152 180 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 180 Q C 2.142 177.848 176.000 -0.489 0.000 0.985 180 Q CA 1.931 57.588 55.803 -0.243 0.000 0.863 180 Q CB -0.303 28.295 28.738 -0.234 0.000 0.904 180 Q HN 0.887 nan 8.270 nan 0.000 0.422 181 K N 0.509 120.597 120.400 -0.520 0.000 2.002 181 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 181 K C 2.208 178.684 176.600 -0.207 0.000 1.048 181 K CA 1.744 57.796 56.287 -0.393 0.000 0.930 181 K CB -0.045 32.380 32.500 -0.124 0.000 0.714 181 K HN -0.023 nan 8.250 nan 0.000 0.438 182 S N 0.991 116.604 115.700 -0.144 0.000 2.370 182 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 182 S C 1.914 176.439 174.600 -0.125 0.000 1.033 182 S CA 1.574 59.710 58.200 -0.107 0.000 1.011 182 S CB -0.332 62.821 63.200 -0.079 0.000 0.852 182 S HN 0.294 nan 8.310 nan 0.000 0.457 183 I N 1.469 121.948 120.570 -0.151 0.000 2.179 183 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 183 I C 2.724 178.754 176.117 -0.145 0.000 1.088 183 I CA 1.200 62.398 61.300 -0.169 0.000 1.357 183 I CB -0.911 36.981 38.000 -0.180 0.000 1.051 183 I HN 0.374 nan 8.210 nan 0.000 0.409 184 G N 0.250 108.962 108.800 -0.148 0.000 2.446 184 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.217 184 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.217 184 G C 1.532 176.379 174.900 -0.087 0.000 1.168 184 G CA 0.776 45.810 45.100 -0.110 0.000 0.771 184 G HN 0.415 nan 8.290 nan 0.000 0.551 185 E N -0.104 120.040 120.200 -0.094 0.000 2.077 185 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 185 E C 2.538 179.100 176.600 -0.063 0.000 0.989 185 E CA 0.659 57.017 56.400 -0.070 0.000 0.800 185 E CB -0.141 29.519 29.700 -0.066 0.000 0.746 185 E HN 0.506 nan 8.360 nan 0.000 0.452 186 I N 0.877 121.401 120.570 -0.076 0.000 2.252 186 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 186 I C 2.628 178.706 176.117 -0.065 0.000 1.102 186 I CA 1.560 62.816 61.300 -0.073 0.000 1.385 186 I CB -0.261 37.684 38.000 -0.092 0.000 1.064 186 I HN 0.202 nan 8.210 nan 0.000 0.414 187 T N -2.053 112.460 114.554 -0.070 0.000 3.081 187 T HA 0.225 4.575 4.350 -0.000 0.000 0.250 187 T C 1.447 176.131 174.700 -0.027 0.000 1.100 187 T CA 0.350 62.419 62.100 -0.052 0.000 1.038 187 T CB 0.148 68.979 68.868 -0.061 0.000 0.962 187 T HN 0.505 nan 8.240 nan 0.000 0.516 188 G N 1.275 110.058 108.800 -0.028 0.000 2.295 188 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.287 188 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.287 188 G C 0.013 174.920 174.900 0.011 0.000 1.055 188 G CA 0.302 45.396 45.100 -0.011 0.000 0.922 188 G HN 1.662 nan 8.290 nan 0.000 0.503 189 V N -2.785 117.134 119.914 0.008 0.000 2.735 189 V HA 0.745 4.865 4.120 -0.000 0.000 0.310 189 V C 0.703 176.829 176.094 0.054 0.000 1.061 189 V CA -1.632 60.695 62.300 0.044 0.000 0.913 189 V CB 1.884 33.735 31.823 0.048 0.000 1.005 189 V HN 0.515 nan 8.190 nan 0.000 0.428 190 H N 3.245 122.335 119.070 0.033 0.000 3.115 190 H HA -0.027 4.529 4.556 -0.000 0.000 0.324 190 H C 1.257 176.644 175.328 0.098 0.000 1.007 190 H CA 1.554 57.637 56.048 0.058 0.000 1.385 190 H CB 0.622 30.412 29.762 0.047 0.000 1.351 190 H HN 1.043 nan 8.280 nan 0.000 0.592 191 H N 4.510 123.448 119.070 -0.220 0.000 2.394 191 H HA -0.145 4.411 4.556 -0.000 0.000 0.297 191 H C 1.821 177.225 175.328 0.128 0.000 1.113 191 H CA 2.140 58.163 56.048 -0.042 0.000 1.277 191 H CB 0.012 29.706 29.762 -0.113 0.000 1.370 191 H HN 0.411 nan 8.280 nan 0.000 0.506 192 V N -0.144 120.083 119.914 0.522 0.000 2.453 192 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 192 V C 2.535 178.751 176.094 0.204 0.000 1.048 192 V CA 1.909 64.391 62.300 0.303 0.000 1.049 192 V CB -0.640 31.300 31.823 0.196 0.000 0.672 192 V HN 0.457 nan 8.190 nan 0.000 0.457 193 T N 0.041 114.721 114.554 0.210 0.000 2.777 193 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 193 T C 1.987 176.759 174.700 0.120 0.000 1.040 193 T CA 1.487 63.664 62.100 0.128 0.000 1.141 193 T CB -0.143 68.792 68.868 0.112 0.000 0.868 193 T HN 0.274 nan 8.240 nan 0.000 0.444 194 V N 1.725 121.718 119.914 0.131 0.000 2.287 194 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 194 V C 2.704 178.873 176.094 0.124 0.000 1.053 194 V CA 1.896 64.254 62.300 0.097 0.000 1.027 194 V CB -0.927 30.913 31.823 0.027 0.000 0.646 194 V HN 0.449 nan 8.190 nan 0.000 0.447 195 S N -0.189 115.611 115.700 0.168 0.000 2.365 195 S HA -0.288 4.182 4.470 -0.000 0.000 0.225 195 S C 2.077 176.743 174.600 0.110 0.000 1.039 195 S CA 1.991 60.282 58.200 0.152 0.000 1.033 195 S CB -0.397 62.905 63.200 0.170 0.000 0.887 195 S HN 0.554 nan 8.310 nan 0.000 0.447 196 R N 0.381 120.940 120.500 0.098 0.000 2.081 196 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 196 R C 2.284 178.629 176.300 0.075 0.000 1.131 196 R CA 1.194 57.338 56.100 0.074 0.000 0.960 196 R CB -0.693 29.644 30.300 0.061 0.000 0.856 196 R HN 0.231 nan 8.270 nan 0.000 0.436 197 V N 1.518 121.484 119.914 0.087 0.000 2.287 197 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 197 V C 2.252 178.410 176.094 0.106 0.000 1.053 197 V CA 1.784 64.141 62.300 0.094 0.000 1.027 197 V CB -0.408 31.480 31.823 0.107 0.000 0.646 197 V HN 0.293 nan 8.190 nan 0.000 0.447 198 L N -0.131 121.165 121.223 0.121 0.000 2.093 198 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 198 L C 2.751 179.662 176.870 0.069 0.000 1.085 198 L CA 1.336 56.243 54.840 0.112 0.000 0.755 198 L CB -0.914 41.226 42.059 0.134 0.000 0.904 198 L HN 0.357 nan 8.230 nan 0.000 0.435 199 A N -0.296 122.565 122.820 0.068 0.000 1.883 199 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 199 A C 2.445 180.054 177.584 0.042 0.000 1.186 199 A CA 2.090 54.157 52.037 0.050 0.000 0.624 199 A CB -1.208 17.821 19.000 0.048 0.000 0.822 199 A HN 0.536 nan 8.150 nan 0.000 0.444 200 C N -0.856 118.472 119.300 0.046 0.000 2.432 200 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 200 C C 2.632 177.645 174.990 0.038 0.000 1.249 200 C CA 1.003 60.044 59.018 0.039 0.000 1.725 200 C CB -1.584 26.183 27.740 0.044 0.000 2.028 200 C HN 0.635 nan 8.230 nan 0.000 0.477 201 L N 0.827 122.077 121.223 0.046 0.000 2.079 201 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 201 L C 2.666 179.559 176.870 0.039 0.000 1.081 201 L CA 1.832 56.695 54.840 0.039 0.000 0.752 201 L CB -0.644 41.427 42.059 0.021 0.000 0.896 201 L HN 0.447 nan 8.230 nan 0.000 0.433 202 K N -0.190 120.231 120.400 0.035 0.000 2.031 202 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 202 K C 2.445 179.051 176.600 0.011 0.000 1.049 202 K CA 0.824 57.136 56.287 0.042 0.000 0.939 202 K CB -0.011 32.512 32.500 0.037 0.000 0.717 202 K HN 0.047 nan 8.250 nan 0.000 0.438 203 R N 0.799 121.304 120.500 0.008 0.000 2.080 203 R HA -0.097 4.242 4.340 -0.000 0.000 0.236 203 R C 1.320 177.609 176.300 -0.019 0.000 1.137 203 R CA 1.470 57.565 56.100 -0.008 0.000 0.943 203 R CB -0.134 30.168 30.300 0.003 0.000 0.846 203 R HN 0.270 nan 8.270 nan 0.000 0.431 204 E N 0.981 121.180 120.200 -0.002 0.000 2.485 204 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 204 E C -0.138 176.461 176.600 -0.002 0.000 1.098 204 E CA -0.053 56.345 56.400 -0.002 0.000 0.878 204 E CB -0.364 29.344 29.700 0.013 0.000 0.939 204 E HN 0.259 nan 8.360 nan 0.000 0.503 205 N N 0.814 119.504 118.700 -0.017 0.000 2.740 205 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 205 N C 0.505 176.080 175.510 0.109 0.000 1.062 205 N CA 0.469 53.501 53.050 -0.030 0.000 0.704 205 N CB -0.905 37.503 38.487 -0.131 0.000 0.968 205 N HN 0.229 nan 8.380 nan 0.000 0.547 206 I N -0.621 120.026 120.570 0.128 0.000 2.512 206 I HA 0.213 4.383 4.170 -0.000 0.000 0.247 206 I C 1.195 177.402 176.117 0.150 0.000 1.094 206 I CA 1.015 62.392 61.300 0.129 0.000 1.427 206 I CB -0.198 37.845 38.000 0.071 0.000 1.149 206 I HN 0.340 nan 8.210 nan 0.000 0.438 207 L N 0.174 121.469 121.223 0.120 0.000 2.591 207 L HA 0.443 4.783 4.340 -0.000 0.000 0.257 207 L C -2.267 174.593 176.870 -0.017 0.000 0.935 207 L CA -0.566 54.249 54.840 -0.041 0.000 0.873 207 L CB 2.672 44.588 42.059 -0.239 0.000 1.397 207 L HN -0.055 nan 8.230 nan 0.000 0.414 208 D N 3.658 124.030 120.400 -0.047 0.000 2.492 208 D HA 0.306 4.946 4.640 -0.000 0.000 0.248 208 D C -1.306 174.931 176.300 -0.105 0.000 1.101 208 D CA -0.246 53.753 54.000 -0.002 0.000 0.840 208 D CB 1.834 42.741 40.800 0.178 0.000 1.209 208 D HN 0.430 nan 8.370 nan 0.000 0.524 209 K N 4.097 124.440 120.400 -0.095 0.000 2.292 209 K HA 0.285 4.605 4.320 -0.000 0.000 0.270 209 K C -0.414 176.190 176.600 0.006 0.000 1.062 209 K CA -0.359 55.889 56.287 -0.065 0.000 0.916 209 K CB 0.630 33.128 32.500 -0.003 0.000 1.166 209 K HN 0.438 nan 8.250 nan 0.000 0.458 210 K N 1.918 122.322 120.400 0.006 0.000 2.240 210 K HA 0.259 4.579 4.320 -0.000 0.000 0.237 210 K C 1.462 178.080 176.600 0.031 0.000 1.027 210 K CA -0.330 55.970 56.287 0.022 0.000 0.937 210 K CB 0.516 33.025 32.500 0.015 0.000 1.171 210 K HN 0.381 nan 8.250 nan 0.000 0.479 211 K N 0.807 121.224 120.400 0.029 0.000 2.063 211 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 211 K C 1.125 177.741 176.600 0.026 0.000 1.048 211 K CA 2.056 58.361 56.287 0.030 0.000 0.928 211 K CB -0.698 31.817 32.500 0.026 0.000 0.713 211 K HN 0.592 nan 8.250 nan 0.000 0.442 212 N N -1.029 117.683 118.700 0.020 0.000 2.143 212 N HA 0.142 4.882 4.740 -0.000 0.000 0.222 212 N C -0.683 174.835 175.510 0.013 0.000 1.264 212 N CA -0.029 53.031 53.050 0.016 0.000 0.897 212 N CB 1.282 39.776 38.487 0.012 0.000 1.092 212 N HN 0.427 nan 8.380 nan 0.000 0.516 213 K N 0.754 121.161 120.400 0.010 0.000 2.502 213 K HA 0.545 4.865 4.320 -0.000 0.000 0.257 213 K C -1.600 174.992 176.600 -0.015 0.000 0.938 213 K CA -0.443 55.843 56.287 -0.003 0.000 0.819 213 K CB 2.045 34.539 32.500 -0.011 0.000 1.333 213 K HN -0.154 nan 8.250 nan 0.000 0.434 214 I N 4.814 125.366 120.570 -0.031 0.000 2.389 214 I HA 0.387 4.557 4.170 -0.000 0.000 0.288 214 I C -0.605 175.430 176.117 -0.136 0.000 0.999 214 I CA -0.626 60.622 61.300 -0.087 0.000 1.129 214 I CB 1.535 39.493 38.000 -0.070 0.000 1.288 214 I HN 0.415 nan 8.210 nan 0.000 0.444 215 I N 6.702 127.144 120.570 -0.212 0.000 2.321 215 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 215 I C -0.410 175.395 176.117 -0.521 0.000 0.998 215 I CA -0.844 60.232 61.300 -0.372 0.000 1.227 215 I CB 1.415 39.122 38.000 -0.488 0.000 1.368 215 I HN 0.188 nan 8.210 nan 0.000 0.466 216 V N 7.189 126.868 119.914 -0.392 0.000 2.333 216 V HA 0.140 4.260 4.120 -0.000 0.000 0.274 216 V C 0.164 176.088 176.094 -0.284 0.000 1.028 216 V CA -0.192 61.950 62.300 -0.262 0.000 0.851 216 V CB 0.551 32.340 31.823 -0.057 0.000 1.000 216 V HN 0.630 nan 8.190 nan 0.000 0.456 217 Y N 2.079 122.402 120.300 0.037 0.000 2.365 217 Y HA 0.174 4.724 4.550 -0.000 0.000 0.293 217 Y C 1.488 177.428 175.900 0.067 0.000 1.119 217 Y CA 0.461 58.586 58.100 0.042 0.000 1.203 217 Y CB 0.488 38.956 38.460 0.012 0.000 1.026 217 Y HN 0.540 nan 8.280 nan 0.000 0.549 218 N N 0.624 119.434 118.700 0.184 0.000 2.707 218 N HA 0.082 4.822 4.740 -0.000 0.000 0.249 218 N C 0.340 175.921 175.510 0.118 0.000 1.299 218 N CA -0.035 53.104 53.050 0.147 0.000 0.769 218 N CB 0.943 39.505 38.487 0.124 0.000 1.236 218 N HN 0.144 nan 8.380 nan 0.000 0.524 219 L N 2.762 124.059 121.223 0.125 0.000 2.012 219 L HA 0.077 4.417 4.340 -0.000 0.000 0.210 219 L C 2.024 178.946 176.870 0.087 0.000 1.073 219 L CA 2.340 57.225 54.840 0.075 0.000 0.748 219 L CB -0.805 41.225 42.059 -0.049 0.000 0.891 219 L HN 0.532 nan 8.230 nan 0.000 0.431 220 G N -1.350 107.514 108.800 0.107 0.000 2.421 220 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.216 220 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.216 220 G C 1.517 176.515 174.900 0.162 0.000 1.171 220 G CA 0.778 45.963 45.100 0.141 0.000 0.775 220 G HN 0.548 nan 8.290 nan 0.000 0.543 221 E N -0.311 119.958 120.200 0.116 0.000 2.077 221 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 221 E C 2.392 179.033 176.600 0.069 0.000 0.989 221 E CA 0.848 57.306 56.400 0.097 0.000 0.800 221 E CB -0.199 29.545 29.700 0.073 0.000 0.746 221 E HN 0.301 nan 8.360 nan 0.000 0.452 222 L N 1.790 123.048 121.223 0.059 0.000 1.989 222 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 222 L C 2.367 179.203 176.870 -0.057 0.000 1.071 222 L CA 2.210 57.079 54.840 0.050 0.000 0.749 222 L CB -0.592 41.528 42.059 0.103 0.000 0.890 222 L HN 0.028 nan 8.230 nan 0.000 0.431 223 K N -1.598 118.688 120.400 -0.191 0.000 2.020 223 K HA -0.253 4.067 4.320 -0.000 0.000 0.212 223 K C 2.215 178.501 176.600 -0.524 0.000 1.050 223 K CA 2.002 57.882 56.287 -0.679 0.000 0.929 223 K CB -0.346 31.712 32.500 -0.737 0.000 0.714 223 K HN 0.556 nan 8.250 nan 0.000 0.443 224 H N 0.330 119.289 119.070 -0.185 0.000 2.395 224 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 224 H C 2.308 177.583 175.328 -0.087 0.000 1.070 224 H CA 1.349 57.322 56.048 -0.125 0.000 1.356 224 H CB -0.050 29.667 29.762 -0.076 0.000 1.401 224 H HN 0.204 nan 8.280 nan 0.000 0.524 225 L N 0.850 122.094 121.223 0.034 0.000 2.079 225 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 225 L C 2.710 179.575 176.870 -0.009 0.000 1.081 225 L CA 1.564 56.417 54.840 0.022 0.000 0.752 225 L CB -0.417 41.663 42.059 0.035 0.000 0.896 225 L HN 0.283 nan 8.230 nan 0.000 0.433 226 S N -1.029 114.632 115.700 -0.064 0.000 2.481 226 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 226 S C 1.599 176.149 174.600 -0.083 0.000 0.996 226 S CA 0.824 58.985 58.200 -0.065 0.000 0.942 226 S CB -0.228 62.918 63.200 -0.090 0.000 0.768 226 S HN 0.483 nan 8.310 nan 0.000 0.520 227 E N 0.921 121.055 120.200 -0.110 0.000 2.427 227 E HA 0.052 4.402 4.350 -0.000 0.000 0.196 227 E C 0.559 177.144 176.600 -0.024 0.000 1.028 227 E CA 0.062 56.411 56.400 -0.085 0.000 0.864 227 E CB 0.058 29.695 29.700 -0.106 0.000 0.813 227 E HN 0.733 nan 8.360 nan 0.000 0.514 228 Q N 0.721 120.519 119.800 -0.004 0.000 2.474 228 Q HA 0.093 4.433 4.340 -0.000 0.000 0.256 228 Q C 0.194 176.212 176.000 0.031 0.000 1.048 228 Q CA 0.978 56.792 55.803 0.019 0.000 0.922 228 Q CB 0.710 29.464 28.738 0.028 0.000 1.288 228 Q HN 0.217 nan 8.270 nan 0.000 0.484 240 V N 4.472 124.410 119.914 0.040 0.000 2.350 240 V HA 0.461 4.581 4.120 -0.000 0.000 0.276 240 V C -0.762 175.089 176.094 -0.403 0.000 1.028 240 V CA -0.667 61.570 62.300 -0.105 0.000 0.860 240 V CB 1.317 33.099 31.823 -0.069 0.000 0.990 240 V HN 0.430 nan 8.190 nan 0.000 0.453 241 D N 4.615 124.660 120.400 -0.593 0.000 2.342 241 D HA 0.106 4.746 4.640 -0.000 0.000 0.260 241 D C 1.077 177.137 176.300 -0.400 0.000 1.278 241 D CA 0.134 53.620 54.000 -0.857 0.000 0.910 241 D CB 1.004 41.462 40.800 -0.570 0.000 1.079 241 D HN 0.514 nan 8.370 nan 0.000 0.496 242 K N 2.995 123.190 120.400 -0.342 0.000 2.155 242 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 242 K C 1.757 178.275 176.600 -0.138 0.000 1.052 242 K CA 0.270 56.449 56.287 -0.180 0.000 0.948 242 K CB 0.091 32.518 32.500 -0.122 0.000 0.728 242 K HN 0.311 nan 8.250 nan 0.000 0.448 243 L N 1.717 122.858 121.223 -0.137 0.000 1.989 243 L HA -0.188 4.151 4.340 -0.000 0.000 0.211 243 L C 2.292 179.103 176.870 -0.099 0.000 1.071 243 L CA 2.091 56.880 54.840 -0.084 0.000 0.749 243 L CB -0.899 41.131 42.059 -0.049 0.000 0.890 243 L HN 0.136 nan 8.230 nan 0.000 0.431 244 A N -0.373 122.374 122.820 -0.123 0.000 1.917 244 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 244 A C 2.465 179.947 177.584 -0.171 0.000 1.182 244 A CA 2.428 54.389 52.037 -0.127 0.000 0.633 244 A CB -1.371 17.561 19.000 -0.114 0.000 0.819 244 A HN 0.681 nan 8.150 nan 0.000 0.448 245 A N -0.337 122.379 122.820 -0.174 0.000 1.902 245 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 245 A C 2.528 179.988 177.584 -0.208 0.000 1.181 245 A CA 2.126 54.044 52.037 -0.198 0.000 0.623 245 A CB -1.063 17.859 19.000 -0.130 0.000 0.818 245 A HN 1.130 nan 8.150 nan 0.000 0.443 246 A N -0.160 122.587 122.820 -0.122 0.000 1.908 246 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 246 A C 2.119 179.651 177.584 -0.087 0.000 1.181 246 A CA 1.604 53.601 52.037 -0.067 0.000 0.627 246 A CB -0.614 18.364 19.000 -0.036 0.000 0.818 246 A HN 0.493 nan 8.150 nan 0.000 0.445 247 L N -1.141 120.010 121.223 -0.120 0.000 2.240 247 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 247 L C 2.045 178.796 176.870 -0.198 0.000 1.106 247 L CA 1.174 55.942 54.840 -0.119 0.000 0.793 247 L CB -0.594 41.407 42.059 -0.096 0.000 0.927 247 L HN 0.285 nan 8.230 nan 0.000 0.446 248 D N -0.422 119.758 120.400 -0.367 0.000 2.221 248 D HA -0.181 4.459 4.640 -0.000 0.000 0.204 248 D C 1.541 177.588 176.300 -0.422 0.000 0.982 248 D CA 1.014 54.741 54.000 -0.456 0.000 0.857 248 D CB 0.136 40.572 40.800 -0.606 0.000 0.934 248 D HN 0.368 nan 8.370 nan 0.000 0.475 249 H N -1.755 117.241 119.070 -0.123 0.000 2.507 249 H HA 0.227 4.783 4.556 -0.000 0.000 0.294 249 H C 1.009 176.326 175.328 -0.018 0.000 1.064 249 H CA 0.629 56.630 56.048 -0.080 0.000 1.138 249 H CB -1.599 28.081 29.762 -0.137 0.000 1.515 249 H HN 0.353 nan 8.280 nan 0.000 0.547 250 H N 0.000 119.085 119.070 0.025 0.000 2.539 250 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 250 H CA 0.000 56.060 56.048 0.020 0.000 1.023 250 H CB 0.000 29.773 29.762 0.018 0.000 1.292 250 H HN 0.000 nan 8.280 nan 0.000 0.496