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 3dxa_1_O DATA FIRST_RESID 2 DATA SEQUENCE TGVSQNPRHK ITKRGQNVTF RcDPISEHNR XXXXXXXLYW YRQTLGQGPE DATA SEQUENCE FLTYFQNEAQ XXXXLEKSRL LSDRFSAERP XKGSFSTLEI QRTEQGDSAM DATA SEQUENCE YLcASRYRDD SYNEQFFGPG TRLTVLEDLK NVFPPEVAVF EPSEAEISHT DATA SEQUENCE QKATLVcLAT GFYPDHVELS WWVNGKEVHS GVCTDPQPLK EQPALNDSRY DATA SEQUENCE ALSSRLRVSA TFWQNPRNHF RcQVQFYGLS ENDEWTQDRA KPVTQIVSAE DATA SEQUENCE AWGRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.661 174.700 -0.066 0.000 1.109 2 T CA 0.000 62.050 62.100 -0.084 0.000 1.349 2 T CB 0.000 68.831 68.868 -0.061 0.000 0.612 3 G N 1.535 110.288 108.800 -0.078 0.000 2.568 3 G HA2 0.429 4.389 3.960 -0.000 0.000 0.212 3 G HA3 0.429 4.389 3.960 -0.000 0.000 0.212 3 G C 0.299 175.151 174.900 -0.080 0.000 1.821 3 G CA 0.093 45.120 45.100 -0.123 0.000 0.904 3 G HN 0.621 nan 8.290 nan 0.000 0.566 4 V N 1.789 121.681 119.914 -0.036 0.000 2.599 4 V HA 0.391 4.511 4.120 -0.000 0.000 0.300 4 V C 0.434 176.524 176.094 -0.007 0.000 1.034 4 V CA 0.138 62.425 62.300 -0.022 0.000 1.115 4 V CB 0.703 32.534 31.823 0.014 0.000 0.934 4 V HN 0.675 nan 8.190 nan 0.000 0.485 5 S N 4.820 120.513 115.700 -0.011 0.000 2.536 5 S HA 0.781 5.251 4.470 -0.000 0.000 0.298 5 S C -0.966 173.645 174.600 0.018 0.000 1.083 5 S CA -0.952 57.251 58.200 0.005 0.000 0.995 5 S CB 2.225 65.427 63.200 0.002 0.000 1.058 5 S HN 0.694 nan 8.310 nan 0.000 0.488 6 Q N 0.999 120.818 119.800 0.031 0.000 2.423 6 Q HA 0.551 4.891 4.340 -0.000 0.000 0.278 6 Q C -1.435 174.602 176.000 0.062 0.000 1.097 6 Q CA -0.987 54.852 55.803 0.060 0.000 0.809 6 Q CB 2.099 30.872 28.738 0.059 0.000 1.391 6 Q HN 0.683 nan 8.270 nan 0.000 0.428 7 N N 1.802 120.560 118.700 0.097 0.000 2.480 7 N HA 0.438 5.178 4.740 -0.000 0.000 0.289 7 N C -2.770 172.819 175.510 0.132 0.000 1.073 7 N CA -1.147 51.953 53.050 0.084 0.000 0.885 7 N CB 2.451 40.974 38.487 0.061 0.000 1.421 7 N HN 0.323 nan 8.380 nan 0.000 0.503 8 P HA 0.451 nan 4.420 nan 0.000 0.301 8 P C 0.566 177.868 177.300 0.002 0.000 1.309 8 P CA -0.487 62.638 63.100 0.042 0.000 0.782 8 P CB 1.907 33.616 31.700 0.014 0.000 1.282 9 R N -0.983 119.520 120.500 0.006 0.000 2.148 9 R HA -0.020 4.320 4.340 -0.000 0.000 0.223 9 R C 0.885 177.167 176.300 -0.030 0.000 1.088 9 R CA 1.227 57.299 56.100 -0.047 0.000 0.985 9 R CB -0.360 29.851 30.300 -0.148 0.000 0.880 9 R HN 0.706 nan 8.270 nan 0.000 0.451 10 H N -1.663 117.330 119.070 -0.128 0.000 3.042 10 H HA 0.559 5.115 4.556 -0.000 0.000 0.346 10 H C -1.724 173.607 175.328 0.005 0.000 1.294 10 H CA -1.084 54.904 56.048 -0.100 0.000 1.141 10 H CB 1.777 31.558 29.762 0.031 0.000 1.872 10 H HN -0.235 nan 8.280 nan 0.000 0.541 11 K N 1.658 121.954 120.400 -0.174 0.000 2.562 11 K HA 0.619 4.939 4.320 -0.000 0.000 0.267 11 K C -1.943 174.659 176.600 0.002 0.000 0.938 11 K CA -0.507 55.680 56.287 -0.166 0.000 0.840 11 K CB 1.704 34.228 32.500 0.041 0.000 1.390 11 K HN 0.694 nan 8.250 nan 0.000 0.428 12 I N 2.519 123.092 120.570 0.004 0.000 2.607 12 I HA 0.526 4.696 4.170 -0.000 0.000 0.290 12 I C -0.845 175.308 176.117 0.059 0.000 1.129 12 I CA -0.810 60.529 61.300 0.066 0.000 1.042 12 I CB 2.417 40.475 38.000 0.097 0.000 1.242 12 I HN 0.803 nan 8.210 nan 0.000 0.421 13 T N 0.851 115.448 114.554 0.073 0.000 2.843 13 T HA 0.457 4.807 4.350 -0.000 0.000 0.302 13 T C -0.439 174.304 174.700 0.072 0.000 1.232 13 T CA -1.042 61.094 62.100 0.060 0.000 1.009 13 T CB 2.516 71.403 68.868 0.032 0.000 1.254 13 T HN 0.514 nan 8.240 nan 0.000 0.504 14 K N -0.341 120.095 120.400 0.059 0.000 2.400 14 K HA 0.290 4.610 4.320 -0.000 0.000 0.253 14 K C 1.318 177.944 176.600 0.043 0.000 1.076 14 K CA -0.675 55.646 56.287 0.056 0.000 0.887 14 K CB 0.319 32.845 32.500 0.043 0.000 1.168 14 K HN 0.430 nan 8.250 nan 0.000 0.505 15 R N -0.084 120.436 120.500 0.034 0.000 2.088 15 R HA -0.004 4.336 4.340 -0.000 0.000 0.195 15 R C 1.291 177.593 176.300 0.004 0.000 1.137 15 R CA 1.200 57.315 56.100 0.025 0.000 1.057 15 R CB -1.470 28.844 30.300 0.023 0.000 0.748 15 R HN 0.790 nan 8.270 nan 0.000 0.511 16 G N 3.467 112.264 108.800 -0.005 0.000 2.894 16 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.265 16 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.265 16 G C -0.072 174.811 174.900 -0.029 0.000 0.735 16 G CA 0.127 45.214 45.100 -0.022 0.000 2.064 16 G HN 0.117 nan 8.290 nan 0.000 0.590 17 Q N 0.148 119.928 119.800 -0.034 0.000 2.433 17 Q HA 0.298 4.638 4.340 -0.000 0.000 0.279 17 Q C -0.325 175.634 176.000 -0.068 0.000 1.105 17 Q CA -0.767 55.012 55.803 -0.040 0.000 0.815 17 Q CB 1.888 30.613 28.738 -0.023 0.000 1.403 17 Q HN 0.323 nan 8.270 nan 0.000 0.435 18 N N 0.001 118.654 118.700 -0.078 0.000 2.489 18 N HA 0.577 5.317 4.740 -0.000 0.000 0.284 18 N C -1.011 174.416 175.510 -0.138 0.000 1.158 18 N CA -0.244 52.738 53.050 -0.113 0.000 0.965 18 N CB 2.042 40.467 38.487 -0.103 0.000 1.195 18 N HN 0.271 nan 8.380 nan 0.000 0.506 19 V N 0.394 120.178 119.914 -0.216 0.000 2.966 19 V HA 0.353 4.473 4.120 -0.000 0.000 0.288 19 V C -1.509 174.287 176.094 -0.495 0.000 1.380 19 V CA -0.384 61.739 62.300 -0.294 0.000 0.966 19 V CB 2.019 33.676 31.823 -0.277 0.000 1.115 19 V HN 0.713 nan 8.190 nan 0.000 0.436 20 T N 7.116 121.397 114.554 -0.454 0.000 2.848 20 T HA 0.758 5.108 4.350 -0.000 0.000 0.285 20 T C -0.909 173.552 174.700 -0.398 0.000 0.995 20 T CA -0.138 61.672 62.100 -0.483 0.000 0.970 20 T CB 1.181 69.908 68.868 -0.234 0.000 0.976 20 T HN 0.475 nan 8.240 nan 0.000 0.441 21 F N 1.447 121.332 119.950 -0.109 0.000 2.461 21 F HA 0.829 5.356 4.527 -0.000 0.000 0.337 21 F C 0.717 176.555 175.800 0.065 0.000 1.079 21 F CA -1.686 56.298 58.000 -0.027 0.000 1.032 21 F CB 0.891 39.879 39.000 -0.021 0.000 1.327 21 F HN 0.368 nan 8.300 nan 0.000 0.491 22 R N -0.555 120.194 120.500 0.416 0.000 2.707 22 R HA 0.695 5.035 4.340 -0.000 0.000 0.272 22 R C -2.260 174.266 176.300 0.376 0.000 1.011 22 R CA -0.447 55.868 56.100 0.358 0.000 0.893 22 R CB 1.827 32.229 30.300 0.170 0.000 1.233 22 R HN 0.857 nan 8.270 nan 0.000 0.464 23 c N 2.729 121.524 118.600 0.325 0.000 2.505 23 c HA 0.511 5.081 4.570 -0.000 0.000 0.342 23 c C -1.562 172.594 174.090 0.110 0.000 1.121 23 c CA -0.560 55.841 56.329 0.121 0.000 1.306 23 c CB 0.907 43.335 42.510 -0.138 0.000 1.897 23 c HN 0.777 nan 8.230 nan 0.000 0.446 24 D N 8.150 128.589 120.400 0.066 0.000 2.427 24 D HA 0.324 4.964 4.640 -0.000 0.000 0.226 24 D C -2.198 174.102 176.300 0.001 0.000 1.076 24 D CA -0.571 53.467 54.000 0.063 0.000 0.849 24 D CB 2.041 42.867 40.800 0.044 0.000 1.052 24 D HN 0.473 nan 8.370 nan 0.000 0.515 25 P HA 0.304 nan 4.420 nan 0.000 0.281 25 P C 0.051 177.262 177.300 -0.148 0.000 1.281 25 P CA -0.721 62.337 63.100 -0.070 0.000 0.811 25 P CB 1.324 33.015 31.700 -0.016 0.000 1.154 26 I N 0.078 120.429 120.570 -0.365 0.000 2.668 26 I HA -0.023 4.147 4.170 -0.000 0.000 0.285 26 I C 1.513 177.473 176.117 -0.262 0.000 1.168 26 I CA 0.705 61.746 61.300 -0.433 0.000 1.424 26 I CB -0.653 36.850 38.000 -0.829 0.000 1.377 26 I HN 0.253 nan 8.210 nan 0.000 0.560 27 S N 5.523 121.158 115.700 -0.108 0.000 2.563 27 S HA 0.002 4.472 4.470 -0.000 0.000 0.284 27 S C 0.662 175.276 174.600 0.024 0.000 1.331 27 S CA 0.100 58.285 58.200 -0.025 0.000 1.047 27 S CB -0.039 63.156 63.200 -0.008 0.000 0.859 27 S HN 0.783 nan 8.310 nan 0.000 0.514 28 E N 0.521 120.747 120.200 0.044 0.000 2.694 28 E HA -0.210 4.140 4.350 -0.000 0.000 0.272 28 E C -0.539 176.144 176.600 0.137 0.000 1.040 28 E CA 0.620 57.048 56.400 0.046 0.000 0.809 28 E CB -2.191 27.553 29.700 0.073 0.000 1.389 28 E HN 0.762 nan 8.360 nan 0.000 0.413 29 H N -0.200 118.852 119.070 -0.030 0.000 2.476 29 H HA 0.197 4.753 4.556 0.000 0.000 0.328 29 H C 1.126 176.439 175.328 -0.025 0.000 1.073 29 H CA -0.806 55.239 56.048 -0.005 0.000 1.229 29 H CB 1.424 31.223 29.762 0.061 0.000 1.432 29 H HN -0.015 nan 8.280 nan 0.000 0.477 30 N N 2.741 121.450 118.700 0.015 0.000 2.148 30 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 30 N C 0.199 175.743 175.510 0.057 0.000 1.031 30 N CA 1.178 54.230 53.050 0.003 0.000 0.848 30 N CB 0.506 38.973 38.487 -0.033 0.000 1.005 30 N HN 0.550 nan 8.380 nan 0.000 0.427 40 Y N 2.374 122.648 120.300 -0.044 0.000 2.468 40 Y HA 0.577 5.127 4.550 -0.000 0.000 0.342 40 Y C -0.999 174.695 175.900 -0.342 0.000 1.021 40 Y CA -0.272 57.772 58.100 -0.093 0.000 1.079 40 Y CB 2.010 40.439 38.460 -0.051 0.000 1.226 40 Y HN 0.502 nan 8.280 nan 0.000 0.460 41 W N 2.187 123.364 121.300 -0.204 0.000 2.587 41 W HA 0.613 5.272 4.660 -0.000 0.000 0.324 41 W C -1.473 174.750 176.519 -0.492 0.000 1.040 41 W CA -0.691 56.547 57.345 -0.178 0.000 1.222 41 W CB 1.189 30.592 29.460 -0.096 0.000 1.381 41 W HN 0.366 nan 8.180 nan 0.000 0.483 42 Y N 1.638 122.098 120.300 0.266 0.000 2.545 42 Y HA 0.567 5.117 4.550 -0.000 0.000 0.348 42 Y C 0.142 176.100 175.900 0.097 0.000 1.002 42 Y CA -1.679 56.513 58.100 0.155 0.000 1.039 42 Y CB 1.969 40.554 38.460 0.208 0.000 1.271 42 Y HN 0.335 nan 8.280 nan 0.000 0.467 43 R N 1.404 121.968 120.500 0.106 0.000 2.711 43 R HA 0.682 5.022 4.340 -0.000 0.000 0.284 43 R C -1.540 174.703 176.300 -0.095 0.000 0.968 43 R CA -1.010 54.966 56.100 -0.207 0.000 0.924 43 R CB 2.280 32.329 30.300 -0.419 0.000 1.162 43 R HN 0.793 nan 8.270 nan 0.000 0.465 44 Q N 2.147 121.847 119.800 -0.167 0.000 2.350 44 Q HA 0.204 4.544 4.340 -0.000 0.000 0.255 44 Q C -1.264 174.679 176.000 -0.094 0.000 0.951 44 Q CA -0.545 55.205 55.803 -0.088 0.000 0.751 44 Q CB 2.084 30.780 28.738 -0.070 0.000 1.296 44 Q HN 0.870 nan 8.270 nan 0.000 0.453 45 T N 0.434 114.955 114.554 -0.056 0.000 2.913 45 T HA 0.349 4.699 4.350 -0.000 0.000 0.297 45 T C 0.226 174.919 174.700 -0.012 0.000 1.029 45 T CA -0.751 61.335 62.100 -0.024 0.000 1.104 45 T CB 0.605 69.476 68.868 0.005 0.000 0.964 45 T HN 0.365 nan 8.240 nan 0.000 0.532 46 L N 3.188 124.414 121.223 0.005 0.000 2.433 46 L HA 0.456 4.796 4.340 -0.000 0.000 0.275 46 L C 1.402 178.285 176.870 0.022 0.000 1.128 46 L CA 1.449 56.297 54.840 0.013 0.000 0.875 46 L CB -0.104 41.976 42.059 0.034 0.000 1.171 46 L HN 1.191 nan 8.230 nan 0.000 0.463 47 G N 1.628 110.435 108.800 0.011 0.000 3.033 47 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.196 47 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.196 47 G C 0.308 175.210 174.900 0.003 0.000 1.078 47 G CA -0.583 44.525 45.100 0.013 0.000 0.805 47 G HN 0.426 nan 8.290 nan 0.000 0.472 48 Q N 0.952 120.752 119.800 0.000 0.000 2.194 48 Q HA 0.627 4.967 4.340 -0.000 0.000 0.245 48 Q C 0.762 176.751 176.000 -0.019 0.000 0.993 48 Q CA 0.034 55.836 55.803 -0.002 0.000 0.930 48 Q CB 0.468 29.212 28.738 0.010 0.000 1.238 48 Q HN 0.533 nan 8.270 nan 0.000 0.486 49 G N 0.585 109.374 108.800 -0.018 0.000 2.599 49 G HA2 0.425 4.385 3.960 -0.000 0.000 0.264 49 G HA3 0.425 4.385 3.960 -0.000 0.000 0.264 49 G C -2.347 172.540 174.900 -0.022 0.000 1.200 49 G CA -0.999 44.077 45.100 -0.040 0.000 0.896 49 G HN 0.312 nan 8.290 nan 0.000 0.536 50 P HA 0.156 nan 4.420 nan 0.000 0.267 50 P C -0.400 176.996 177.300 0.160 0.000 1.205 50 P CA 0.244 63.355 63.100 0.018 0.000 0.765 50 P CB 0.755 32.382 31.700 -0.122 0.000 0.828 51 E N 1.766 122.089 120.200 0.206 0.000 2.277 51 E HA 0.330 4.680 4.350 -0.000 0.000 0.274 51 E C -0.576 176.261 176.600 0.396 0.000 1.022 51 E CA -0.725 55.827 56.400 0.252 0.000 0.853 51 E CB 0.664 30.450 29.700 0.143 0.000 1.086 51 E HN 0.345 nan 8.360 nan 0.000 0.397 52 F N 2.745 122.830 119.950 0.225 0.000 2.443 52 F HA 0.185 4.712 4.527 0.000 0.000 0.353 52 F C -0.131 175.670 175.800 0.002 0.000 1.101 52 F CA 0.091 58.130 58.000 0.065 0.000 1.226 52 F CB 0.382 39.424 39.000 0.070 0.000 1.140 52 F HN 0.410 nan 8.300 nan 0.000 0.557 53 L N 2.224 122.938 121.223 -0.848 0.000 2.924 53 L HA 0.309 4.649 4.340 -0.000 0.000 0.172 53 L C 0.537 176.911 176.870 -0.827 0.000 1.292 53 L CA 0.240 54.743 54.840 -0.561 0.000 0.870 53 L CB 0.040 41.926 42.059 -0.289 0.000 1.305 53 L HN 0.619 nan 8.230 nan 0.000 0.535 54 T N -1.982 112.073 114.554 -0.832 0.000 2.838 54 T HA 0.452 4.802 4.350 -0.000 0.000 0.292 54 T C -2.158 172.397 174.700 -0.242 0.000 1.113 54 T CA -0.395 61.456 62.100 -0.415 0.000 1.008 54 T CB 1.645 70.436 68.868 -0.128 0.000 1.259 54 T HN 0.158 nan 8.240 nan 0.000 0.520 55 Y N 1.375 121.572 120.300 -0.172 0.000 2.401 55 Y HA 0.644 5.194 4.550 -0.000 0.000 0.330 55 Y C -2.287 173.398 175.900 -0.358 0.000 1.071 55 Y CA -1.202 56.770 58.100 -0.213 0.000 1.049 55 Y CB 1.121 39.594 38.460 0.022 0.000 1.239 55 Y HN 0.595 nan 8.280 nan 0.000 0.437 56 F N 4.365 124.116 119.950 -0.332 0.000 2.508 56 F HA 0.460 4.987 4.527 -0.000 0.000 0.325 56 F C -0.303 175.222 175.800 -0.458 0.000 1.090 56 F CA -0.655 57.112 58.000 -0.389 0.000 0.945 56 F CB 2.257 41.163 39.000 -0.156 0.000 1.156 56 F HN 0.524 nan 8.300 nan 0.000 0.463 57 Q N 2.794 122.447 119.800 -0.246 0.000 2.333 57 Q HA 0.412 4.752 4.340 -0.000 0.000 0.267 57 Q C 0.151 176.133 176.000 -0.029 0.000 1.012 57 Q CA -0.297 55.439 55.803 -0.112 0.000 0.824 57 Q CB 1.218 29.866 28.738 -0.150 0.000 1.290 57 Q HN 0.845 nan 8.270 nan 0.000 0.449 58 N N 1.680 120.375 118.700 -0.010 0.000 1.482 58 N HA -0.389 4.351 4.740 -0.000 0.000 0.143 58 N C -0.392 175.107 175.510 -0.018 0.000 0.494 58 N CA 2.384 55.421 53.050 -0.022 0.000 1.128 58 N CB -0.550 37.919 38.487 -0.029 0.000 1.360 58 N HN 0.807 nan 8.380 nan 0.000 0.441 59 E N 0.008 120.202 120.200 -0.009 0.000 2.548 59 E HA 0.653 5.003 4.350 -0.000 0.000 0.206 59 E C -0.752 175.911 176.600 0.106 0.000 1.005 59 E CA 0.136 56.532 56.400 -0.005 0.000 0.951 59 E CB 0.872 30.540 29.700 -0.054 0.000 1.035 59 E HN 0.575 nan 8.360 nan 0.000 0.470 60 A N 0.692 123.584 122.820 0.120 0.000 2.342 60 A HA 0.564 4.884 4.320 -0.000 0.000 0.323 60 A C -0.476 177.063 177.584 -0.075 0.000 1.125 60 A CA -0.709 51.355 52.037 0.045 0.000 0.785 60 A CB 1.297 20.268 19.000 -0.047 0.000 1.221 60 A HN 0.158 nan 8.150 nan 0.000 0.463 67 E N 1.267 121.386 120.200 -0.136 0.000 2.312 67 E HA 0.649 4.999 4.350 -0.000 0.000 0.267 67 E C -1.420 175.269 176.600 0.149 0.000 0.894 67 E CA -0.636 55.803 56.400 0.066 0.000 0.773 67 E CB 1.971 31.793 29.700 0.202 0.000 1.241 67 E HN 0.184 nan 8.360 nan 0.000 0.432 68 K N 0.976 121.483 120.400 0.178 0.000 2.571 68 K HA 0.323 4.643 4.320 -0.000 0.000 0.252 68 K C -1.001 175.735 176.600 0.227 0.000 0.956 68 K CA -0.855 55.572 56.287 0.234 0.000 0.822 68 K CB 1.467 34.000 32.500 0.055 0.000 1.286 68 K HN 0.495 nan 8.250 nan 0.000 0.439 69 S N 1.690 117.587 115.700 0.328 0.000 2.645 69 S HA 0.263 4.733 4.470 -0.000 0.000 0.266 69 S C 0.627 175.318 174.600 0.152 0.000 1.258 69 S CA -0.731 57.609 58.200 0.233 0.000 0.990 69 S CB 1.178 64.573 63.200 0.326 0.000 0.967 69 S HN 0.672 nan 8.310 nan 0.000 0.556 70 R N -0.225 120.348 120.500 0.122 0.000 2.339 70 R HA 0.184 4.524 4.340 -0.000 0.000 0.199 70 R C 1.617 177.990 176.300 0.121 0.000 1.018 70 R CA 0.174 56.336 56.100 0.103 0.000 1.036 70 R CB -0.831 29.517 30.300 0.080 0.000 0.899 70 R HN 0.564 nan 8.270 nan 0.000 0.473 71 L N 0.239 121.543 121.223 0.135 0.000 2.217 71 L HA 0.038 4.378 4.340 -0.000 0.000 0.211 71 L C 0.293 177.278 176.870 0.192 0.000 1.107 71 L CA 1.303 56.230 54.840 0.146 0.000 0.783 71 L CB -0.155 41.974 42.059 0.117 0.000 0.919 71 L HN 0.140 nan 8.230 nan 0.000 0.442 72 L N 0.975 122.296 121.223 0.163 0.000 2.536 72 L HA 0.038 4.378 4.340 -0.000 0.000 0.282 72 L C 0.963 177.999 176.870 0.276 0.000 1.147 72 L CA -0.100 54.887 54.840 0.244 0.000 0.936 72 L CB -0.318 41.816 42.059 0.126 0.000 1.279 72 L HN 0.171 nan 8.230 nan 0.000 0.461 73 S N 1.363 117.294 115.700 0.386 0.000 2.572 73 S HA -0.061 4.409 4.470 -0.000 0.000 0.267 73 S C 1.063 175.711 174.600 0.081 0.000 1.361 73 S CA -0.510 57.775 58.200 0.141 0.000 1.009 73 S CB 0.700 63.882 63.200 -0.029 0.000 0.888 73 S HN 0.627 nan 8.310 nan 0.000 0.553 74 D N 1.627 122.030 120.400 0.005 0.000 2.178 74 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 74 D C 2.078 178.340 176.300 -0.064 0.000 0.980 74 D CA 1.201 55.193 54.000 -0.014 0.000 0.842 74 D CB -0.081 40.705 40.800 -0.024 0.000 0.948 74 D HN 0.464 nan 8.370 nan 0.000 0.472 75 R N -0.536 119.865 120.500 -0.165 0.000 2.105 75 R HA -0.062 4.278 4.340 -0.000 0.000 0.239 75 R C 0.284 176.420 176.300 -0.274 0.000 1.135 75 R CA 0.482 56.419 56.100 -0.272 0.000 0.967 75 R CB -0.222 29.829 30.300 -0.415 0.000 0.861 75 R HN 0.128 nan 8.270 nan 0.000 0.442 76 F N 0.453 120.368 119.950 -0.058 0.000 2.429 76 F HA 0.131 4.658 4.527 -0.000 0.000 0.348 76 F C 0.622 176.367 175.800 -0.091 0.000 1.109 76 F CA -0.506 57.440 58.000 -0.090 0.000 1.232 76 F CB 1.177 40.140 39.000 -0.061 0.000 1.157 76 F HN -0.119 nan 8.300 nan 0.000 0.564 77 S N 1.553 117.301 115.700 0.081 0.000 2.706 77 S HA 0.792 5.262 4.470 -0.000 0.000 0.270 77 S C -0.854 173.723 174.600 -0.037 0.000 1.163 77 S CA -0.909 57.301 58.200 0.016 0.000 1.042 77 S CB 0.795 63.993 63.200 -0.004 0.000 1.079 77 S HN 0.896 nan 8.310 nan 0.000 0.474 78 A N 2.291 125.104 122.820 -0.012 0.000 2.322 78 A HA 0.835 5.155 4.320 -0.000 0.000 0.269 78 A C 0.190 177.902 177.584 0.214 0.000 1.094 78 A CA -0.427 51.632 52.037 0.037 0.000 0.807 78 A CB 0.730 19.833 19.000 0.172 0.000 1.047 78 A HN 0.952 nan 8.150 nan 0.000 0.487 79 E N -0.049 120.223 120.200 0.121 0.000 2.363 79 E HA 0.505 4.855 4.350 -0.000 0.000 0.281 79 E C -1.296 175.148 176.600 -0.261 0.000 0.953 79 E CA -0.555 55.873 56.400 0.048 0.000 0.778 79 E CB 1.496 31.212 29.700 0.028 0.000 1.220 79 E HN 0.628 nan 8.360 nan 0.000 0.431 80 R N 4.778 125.041 120.500 -0.394 0.000 2.850 80 R HA 0.316 4.656 4.340 -0.000 0.000 0.266 80 R C -2.674 173.395 176.300 -0.384 0.000 1.782 80 R CA -1.560 54.191 56.100 -0.582 0.000 1.310 80 R CB 1.134 30.811 30.300 -1.039 0.000 1.337 80 R HN 0.317 nan 8.270 nan 0.000 0.546 84 G N 2.339 110.966 108.800 -0.289 0.000 2.225 84 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 84 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 84 G C 0.375 175.156 174.900 -0.198 0.000 1.060 84 G CA 0.985 45.957 45.100 -0.214 0.000 0.833 84 G HN 0.476 nan 8.290 nan 0.000 0.498 85 S N -0.856 114.664 115.700 -0.301 0.000 3.627 85 S HA 0.681 5.151 4.470 -0.000 0.000 0.190 85 S C 0.813 175.332 174.600 -0.135 0.000 0.880 85 S CA 0.486 58.588 58.200 -0.164 0.000 0.894 85 S CB 0.162 63.324 63.200 -0.064 0.000 1.095 85 S HN 1.389 nan 8.310 nan 0.000 0.655 86 F N 2.131 122.048 119.950 -0.055 0.000 2.370 86 F HA 0.864 5.391 4.527 -0.000 0.000 0.324 86 F C 0.068 175.832 175.800 -0.060 0.000 1.116 86 F CA -0.778 57.198 58.000 -0.040 0.000 1.123 86 F CB 1.061 40.053 39.000 -0.014 0.000 1.238 86 F HN 0.337 nan 8.300 nan 0.000 0.536 87 S N 0.132 115.970 115.700 0.231 0.000 2.536 87 S HA 0.638 5.108 4.470 -0.000 0.000 0.287 87 S C -0.898 173.943 174.600 0.403 0.000 1.101 87 S CA -0.537 57.769 58.200 0.176 0.000 0.950 87 S CB 1.203 64.500 63.200 0.162 0.000 1.056 87 S HN 1.036 nan 8.310 nan 0.000 0.481 88 T N 2.413 117.103 114.554 0.227 0.000 2.771 88 T HA 0.651 5.001 4.350 -0.000 0.000 0.281 88 T C -0.794 173.846 174.700 -0.101 0.000 0.982 88 T CA -0.744 61.430 62.100 0.122 0.000 0.978 88 T CB 1.141 70.062 68.868 0.088 0.000 0.930 88 T HN 0.402 nan 8.240 nan 0.000 0.447 89 L N 2.508 123.549 121.223 -0.303 0.000 2.294 89 L HA 0.573 4.913 4.340 -0.000 0.000 0.283 89 L C -0.229 176.378 176.870 -0.438 0.000 1.015 89 L CA -0.536 53.965 54.840 -0.565 0.000 0.831 89 L CB 1.031 42.375 42.059 -1.193 0.000 1.217 89 L HN 0.915 nan 8.230 nan 0.000 0.420 90 E N 5.406 125.424 120.200 -0.303 0.000 2.171 90 E HA 0.502 4.852 4.350 -0.000 0.000 0.271 90 E C -1.339 175.148 176.600 -0.189 0.000 0.916 90 E CA -0.658 55.572 56.400 -0.283 0.000 0.774 90 E CB 1.365 30.956 29.700 -0.182 0.000 1.128 90 E HN 0.668 nan 8.360 nan 0.000 0.403 91 I N 4.048 124.468 120.570 -0.250 0.000 2.404 91 I HA 0.153 4.323 4.170 -0.000 0.000 0.293 91 I C 0.742 176.734 176.117 -0.208 0.000 0.992 91 I CA -0.540 60.647 61.300 -0.188 0.000 1.149 91 I CB 1.850 39.756 38.000 -0.157 0.000 1.315 91 I HN 0.611 nan 8.210 nan 0.000 0.446 92 Q N 4.482 124.153 119.800 -0.214 0.000 2.042 92 Q HA 0.178 4.518 4.340 -0.000 0.000 0.194 92 Q C 0.430 176.346 176.000 -0.140 0.000 0.978 92 Q CA 1.438 57.145 55.803 -0.160 0.000 0.828 92 Q CB 0.404 29.056 28.738 -0.143 0.000 0.901 92 Q HN 0.460 nan 8.270 nan 0.000 0.461 93 R N 1.150 121.558 120.500 -0.153 0.000 2.312 93 R HA 0.292 4.631 4.340 -0.000 0.000 0.310 93 R C -1.091 175.140 176.300 -0.115 0.000 1.064 93 R CA -0.076 55.956 56.100 -0.112 0.000 0.983 93 R CB 1.095 31.340 30.300 -0.091 0.000 1.139 93 R HN 0.289 nan 8.270 nan 0.000 0.536 94 T N 0.186 114.689 114.554 -0.085 0.000 2.902 94 T HA 0.099 4.449 4.350 -0.000 0.000 0.301 94 T C 0.244 174.936 174.700 -0.015 0.000 1.012 94 T CA -0.275 61.796 62.100 -0.050 0.000 1.151 94 T CB 1.112 69.971 68.868 -0.015 0.000 0.946 94 T HN 0.418 nan 8.240 nan 0.000 0.542 95 E N 1.528 121.733 120.200 0.008 0.000 2.281 95 E HA 0.199 4.549 4.350 -0.000 0.000 0.262 95 E C 0.986 177.636 176.600 0.082 0.000 0.933 95 E CA -0.959 55.462 56.400 0.035 0.000 0.809 95 E CB 1.459 31.173 29.700 0.022 0.000 1.242 95 E HN 0.644 nan 8.360 nan 0.000 0.418 96 Q N 0.463 120.313 119.800 0.083 0.000 2.226 96 Q HA -0.090 4.250 4.340 -0.000 0.000 0.204 96 Q C 1.725 177.798 176.000 0.122 0.000 0.975 96 Q CA 1.297 57.163 55.803 0.106 0.000 0.866 96 Q CB -0.083 28.714 28.738 0.098 0.000 0.915 96 Q HN 0.758 nan 8.270 nan 0.000 0.440 97 G N 0.895 109.765 108.800 0.115 0.000 2.650 97 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.214 97 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.214 97 G C 0.729 175.740 174.900 0.185 0.000 1.136 97 G CA 0.320 45.498 45.100 0.131 0.000 0.789 97 G HN 0.212 nan 8.290 nan 0.000 0.536 98 D N 0.804 121.339 120.400 0.225 0.000 2.317 98 D HA 0.012 4.652 4.640 -0.000 0.000 0.211 98 D C 1.242 177.759 176.300 0.362 0.000 0.966 98 D CA 0.238 54.461 54.000 0.371 0.000 0.876 98 D CB -0.042 40.982 40.800 0.373 0.000 0.927 98 D HN 0.089 nan 8.370 nan 0.000 0.519 99 S N 0.775 116.619 115.700 0.240 0.000 2.670 99 S HA 0.370 4.840 4.470 -0.000 0.000 0.308 99 S C 0.356 175.030 174.600 0.124 0.000 1.232 99 S CA -0.036 58.281 58.200 0.195 0.000 1.126 99 S CB 0.309 63.598 63.200 0.148 0.000 0.897 99 S HN 0.372 nan 8.310 nan 0.000 0.508 100 A N 3.231 126.108 122.820 0.095 0.000 2.456 100 A HA 0.652 4.972 4.320 -0.000 0.000 0.294 100 A C -1.135 176.360 177.584 -0.148 0.000 1.057 100 A CA -0.951 51.034 52.037 -0.087 0.000 0.623 100 A CB 0.572 19.431 19.000 -0.234 0.000 1.338 100 A HN 0.605 nan 8.150 nan 0.000 0.464 101 M N 0.978 120.454 119.600 -0.206 0.000 2.120 101 M HA 0.595 5.075 4.480 -0.000 0.000 0.354 101 M C -1.838 174.311 176.300 -0.251 0.000 1.287 101 M CA 0.039 55.239 55.300 -0.166 0.000 1.103 101 M CB -0.343 32.188 32.600 -0.115 0.000 1.623 101 M HN 0.429 nan 8.290 nan 0.000 0.471 102 Y N 6.335 126.588 120.300 -0.077 0.000 2.700 102 Y HA 0.436 4.986 4.550 -0.000 0.000 0.333 102 Y C -0.545 175.430 175.900 0.125 0.000 1.036 102 Y CA -0.339 57.773 58.100 0.020 0.000 1.287 102 Y CB 0.241 38.631 38.460 -0.116 0.000 1.132 102 Y HN 0.592 nan 8.280 nan 0.000 0.510 103 L N 2.546 123.937 121.223 0.280 0.000 2.439 103 L HA 0.462 4.802 4.340 -0.000 0.000 0.261 103 L C -0.139 176.894 176.870 0.271 0.000 1.153 103 L CA -0.626 54.385 54.840 0.285 0.000 0.808 103 L CB 1.026 43.290 42.059 0.340 0.000 1.126 103 L HN 0.606 nan 8.230 nan 0.000 0.460 104 c N 2.420 121.045 118.600 0.042 0.000 2.599 104 c HA 0.837 5.407 4.570 -0.000 0.000 0.354 104 c C -0.137 173.795 174.090 -0.262 0.000 1.092 104 c CA -0.422 55.692 56.329 -0.359 0.000 1.280 104 c CB 0.077 42.036 42.510 -0.919 0.000 1.829 104 c HN 0.892 nan 8.230 nan 0.000 0.454 105 A N 4.410 127.033 122.820 -0.329 0.000 2.350 105 A HA 1.013 5.333 4.320 -0.000 0.000 0.318 105 A C -0.129 177.403 177.584 -0.087 0.000 1.132 105 A CA 0.045 51.820 52.037 -0.436 0.000 0.811 105 A CB 1.646 19.823 19.000 -1.373 0.000 1.313 105 A HN 1.890 nan 8.150 nan 0.000 0.454 106 S N -0.095 115.642 115.700 0.062 0.000 2.661 106 S HA 0.854 5.324 4.470 -0.000 0.000 0.285 106 S C -0.776 173.986 174.600 0.271 0.000 1.138 106 S CA -0.905 57.459 58.200 0.275 0.000 0.855 106 S CB 1.598 65.046 63.200 0.412 0.000 1.136 106 S HN 0.778 nan 8.310 nan 0.000 0.484 107 R N -0.122 120.468 120.500 0.150 0.000 2.750 107 R HA 0.434 4.774 4.340 -0.000 0.000 0.281 107 R C -1.281 174.742 176.300 -0.461 0.000 0.972 107 R CA -0.795 55.268 56.100 -0.061 0.000 0.912 107 R CB 1.751 32.087 30.300 0.059 0.000 1.187 107 R HN 0.764 nan 8.270 nan 0.000 0.464 108 Y N 1.876 121.813 120.300 -0.606 0.000 2.459 108 Y HA -0.026 4.524 4.550 -0.000 0.000 0.349 108 Y C 0.807 176.613 175.900 -0.158 0.000 1.266 108 Y CA 0.082 57.912 58.100 -0.451 0.000 1.483 108 Y CB 0.686 39.042 38.460 -0.172 0.000 1.362 108 Y HN 0.506 nan 8.280 nan 0.000 0.628 109 R N 2.208 122.152 120.500 -0.927 0.000 4.518 109 R HA 0.232 4.572 4.340 -0.000 0.000 0.243 109 R C -1.133 174.898 176.300 -0.448 0.000 1.720 109 R CA -0.100 55.661 56.100 -0.564 0.000 1.526 109 R CB -0.017 30.015 30.300 -0.447 0.000 1.425 109 R HN 0.667 nan 8.270 nan 0.000 0.787 110 D N 0.224 120.549 120.400 -0.125 0.000 3.018 110 D HA 0.002 4.642 4.640 -0.000 0.000 0.198 110 D C 0.319 176.642 176.300 0.038 0.000 1.474 110 D CA 0.323 54.348 54.000 0.041 0.000 1.429 110 D CB 0.208 41.134 40.800 0.209 0.000 1.289 110 D HN 0.173 nan 8.370 nan 0.000 0.310 111 D N 0.376 120.798 120.400 0.036 0.000 2.320 111 D HA -0.010 4.630 4.640 -0.000 0.000 0.228 111 D C 1.989 178.287 176.300 -0.005 0.000 0.978 111 D CA 1.542 55.586 54.000 0.073 0.000 0.905 111 D CB -0.146 40.615 40.800 -0.066 0.000 1.051 111 D HN 0.157 nan 8.370 nan 0.000 0.471 112 S N 0.128 115.773 115.700 -0.092 0.000 2.288 112 S HA -0.016 4.454 4.470 -0.000 0.000 0.198 112 S C 1.022 175.575 174.600 -0.078 0.000 1.021 112 S CA -0.078 58.103 58.200 -0.032 0.000 0.973 112 S CB -1.244 62.000 63.200 0.072 0.000 0.946 112 S HN 0.319 nan 8.310 nan 0.000 0.470 113 Y N 2.151 122.463 120.300 0.019 0.000 2.554 113 Y HA 0.328 4.878 4.550 -0.000 0.000 0.353 113 Y C 0.598 176.482 175.900 -0.028 0.000 1.269 113 Y CA -0.800 57.296 58.100 -0.007 0.000 1.494 113 Y CB -0.356 38.093 38.460 -0.020 0.000 1.365 113 Y HN 0.257 nan 8.280 nan 0.000 0.664 114 N N 1.814 120.597 118.700 0.138 0.000 2.819 114 N HA -0.040 4.700 4.740 -0.000 0.000 0.284 114 N C -1.111 174.377 175.510 -0.036 0.000 1.196 114 N CA 0.108 53.161 53.050 0.006 0.000 1.114 114 N CB -0.721 37.756 38.487 -0.016 0.000 1.437 114 N HN 0.766 nan 8.380 nan 0.000 0.518 115 E N 1.975 122.091 120.200 -0.139 0.000 2.028 115 E HA 0.103 4.453 4.350 -0.000 0.000 0.266 115 E C -0.685 175.599 176.600 -0.528 0.000 0.962 115 E CA -0.485 55.736 56.400 -0.299 0.000 0.784 115 E CB 0.403 29.879 29.700 -0.372 0.000 1.114 115 E HN 0.433 nan 8.360 nan 0.000 0.414 116 Q N 3.274 122.822 119.800 -0.419 0.000 2.279 116 Q HA 0.217 4.557 4.340 -0.000 0.000 0.256 116 Q C -0.851 174.917 176.000 -0.387 0.000 0.937 116 Q CA -0.127 55.439 55.803 -0.395 0.000 0.933 116 Q CB 0.932 29.433 28.738 -0.394 0.000 1.189 116 Q HN 0.422 nan 8.270 nan 0.000 0.417 117 F N 2.686 122.615 119.950 -0.034 0.000 2.361 117 F HA 0.351 4.878 4.527 -0.000 0.000 0.364 117 F C -0.219 175.574 175.800 -0.012 0.000 1.117 117 F CA -0.619 57.428 58.000 0.078 0.000 1.071 117 F CB 0.447 39.534 39.000 0.145 0.000 1.188 117 F HN 0.423 nan 8.300 nan 0.000 0.464 118 F N 1.153 121.189 119.950 0.143 0.000 2.370 118 F HA 0.663 5.190 4.527 -0.000 0.000 0.319 118 F C 1.050 176.887 175.800 0.060 0.000 1.129 118 F CA -0.474 57.562 58.000 0.061 0.000 1.109 118 F CB 0.784 39.774 39.000 -0.017 0.000 1.262 118 F HN 0.483 nan 8.300 nan 0.000 0.534 119 G N 0.378 109.301 108.800 0.206 0.000 2.753 119 G HA2 0.440 4.400 3.960 -0.000 0.000 0.285 119 G HA3 0.440 4.400 3.960 -0.000 0.000 0.285 119 G C -2.051 172.912 174.900 0.105 0.000 1.344 119 G CA -1.037 44.129 45.100 0.110 0.000 1.050 119 G HN 0.414 nan 8.290 nan 0.000 0.532 120 P HA 0.128 nan 4.420 nan 0.000 0.220 120 P C 0.822 178.136 177.300 0.022 0.000 1.152 120 P CA 1.382 64.505 63.100 0.039 0.000 0.812 120 P CB 0.184 31.899 31.700 0.026 0.000 0.792 121 G N -0.349 108.466 108.800 0.025 0.000 3.190 121 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 121 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 121 G C -0.469 174.392 174.900 -0.065 0.000 1.033 121 G CA -0.651 44.456 45.100 0.011 0.000 0.797 121 G HN 0.166 nan 8.290 nan 0.000 0.567 122 T N 2.030 116.514 114.554 -0.116 0.000 2.851 122 T HA 0.471 4.821 4.350 -0.000 0.000 0.298 122 T C 0.834 175.369 174.700 -0.274 0.000 0.977 122 T CA 0.139 62.074 62.100 -0.276 0.000 1.126 122 T CB 0.975 69.462 68.868 -0.636 0.000 0.916 122 T HN 0.719 nan 8.240 nan 0.000 0.529 123 R N 3.239 123.585 120.500 -0.256 0.000 2.247 123 R HA 0.456 4.796 4.340 -0.000 0.000 0.329 123 R C -1.140 175.104 176.300 -0.093 0.000 1.014 123 R CA -0.721 55.236 56.100 -0.238 0.000 0.907 123 R CB -0.264 29.696 30.300 -0.567 0.000 1.146 123 R HN 0.446 nan 8.270 nan 0.000 0.499 124 L N 3.248 124.501 121.223 0.051 0.000 2.334 124 L HA 0.603 4.943 4.340 -0.000 0.000 0.277 124 L C -0.896 176.055 176.870 0.135 0.000 1.075 124 L CA 0.441 55.388 54.840 0.178 0.000 0.804 124 L CB 1.922 44.224 42.059 0.404 0.000 1.174 124 L HN 0.750 nan 8.230 nan 0.000 0.438 125 T N 3.873 118.499 114.554 0.120 0.000 3.066 125 T HA 0.416 4.766 4.350 -0.000 0.000 0.318 125 T C -0.733 174.036 174.700 0.116 0.000 0.979 125 T CA -0.508 61.651 62.100 0.098 0.000 1.025 125 T CB 0.930 69.815 68.868 0.029 0.000 1.002 125 T HN 0.289 nan 8.240 nan 0.000 0.453 126 V N 4.903 124.899 119.914 0.135 0.000 2.465 126 V HA 0.554 4.674 4.120 -0.000 0.000 0.279 126 V C -0.049 176.127 176.094 0.136 0.000 1.045 126 V CA -0.656 61.718 62.300 0.125 0.000 0.938 126 V CB 1.135 33.028 31.823 0.118 0.000 0.986 126 V HN 0.724 nan 8.190 nan 0.000 0.467 127 L N 3.157 124.460 121.223 0.134 0.000 2.341 127 L HA 0.517 4.857 4.340 -0.000 0.000 0.267 127 L C 0.947 177.889 176.870 0.119 0.000 1.009 127 L CA -0.776 54.159 54.840 0.159 0.000 0.819 127 L CB 2.125 44.305 42.059 0.202 0.000 1.323 127 L HN 0.538 nan 8.230 nan 0.000 0.425 128 E N 0.838 121.106 120.200 0.114 0.000 2.021 128 E HA -0.164 4.186 4.350 -0.000 0.000 0.200 128 E C -0.140 176.502 176.600 0.070 0.000 1.015 128 E CA 1.539 57.986 56.400 0.079 0.000 0.824 128 E CB -0.047 29.695 29.700 0.069 0.000 0.762 128 E HN 0.715 nan 8.360 nan 0.000 0.454 129 D N -1.657 118.791 120.400 0.079 0.000 2.579 129 D HA 0.106 4.746 4.640 -0.000 0.000 0.257 129 D C 0.315 176.679 176.300 0.107 0.000 1.176 129 D CA -0.602 53.440 54.000 0.070 0.000 0.914 129 D CB 0.917 41.735 40.800 0.030 0.000 1.431 129 D HN 0.055 nan 8.370 nan 0.000 0.454 130 L N 0.234 121.527 121.223 0.117 0.000 2.554 130 L HA 0.013 4.353 4.340 -0.000 0.000 0.226 130 L C 2.335 179.334 176.870 0.214 0.000 1.137 130 L CA 0.267 55.229 54.840 0.204 0.000 0.863 130 L CB -0.346 41.884 42.059 0.286 0.000 0.985 130 L HN 0.507 nan 8.230 nan 0.000 0.451 131 K N -0.378 120.064 120.400 0.069 0.000 2.442 131 K HA -0.169 4.151 4.320 -0.000 0.000 0.199 131 K C 1.128 177.684 176.600 -0.073 0.000 1.044 131 K CA 1.346 57.626 56.287 -0.012 0.000 0.941 131 K CB -0.174 32.291 32.500 -0.059 0.000 0.759 131 K HN 0.286 nan 8.250 nan 0.000 0.472 132 N N 0.888 119.601 118.700 0.021 0.000 2.416 132 N HA -0.010 4.730 4.740 -0.000 0.000 0.177 132 N C -0.142 175.410 175.510 0.070 0.000 1.036 132 N CA 0.388 53.464 53.050 0.043 0.000 0.901 132 N CB 0.156 38.740 38.487 0.161 0.000 0.976 132 N HN -0.020 nan 8.380 nan 0.000 0.444 133 V N 2.836 122.810 119.914 0.101 0.000 2.421 133 V HA 0.064 4.184 4.120 -0.000 0.000 0.271 133 V C -0.316 175.734 176.094 -0.074 0.000 1.031 133 V CA 0.214 62.629 62.300 0.191 0.000 1.032 133 V CB -1.026 30.923 31.823 0.210 0.000 1.009 133 V HN -0.052 nan 8.190 nan 0.000 0.477 134 F N 7.237 127.362 119.950 0.291 0.000 2.522 134 F HA 0.634 5.161 4.527 -0.000 0.000 0.324 134 F C -1.789 173.886 175.800 -0.208 0.000 1.077 134 F CA -2.494 55.562 58.000 0.092 0.000 0.944 134 F CB 2.122 41.193 39.000 0.118 0.000 1.175 134 F HN 0.297 nan 8.300 nan 0.000 0.468 135 P HA 0.320 nan 4.420 nan 0.000 0.293 135 P C -2.861 174.195 177.300 -0.406 0.000 1.304 135 P CA -1.719 60.923 63.100 -0.763 0.000 0.767 135 P CB 0.559 32.041 31.700 -0.363 0.000 1.247 136 P HA 0.390 nan 4.420 nan 0.000 0.285 136 P C -1.004 176.221 177.300 -0.124 0.000 1.269 136 P CA -0.491 62.502 63.100 -0.178 0.000 0.844 136 P CB 1.075 32.557 31.700 -0.364 0.000 1.094 137 E N 0.257 120.427 120.200 -0.049 0.000 2.155 137 E HA 0.429 4.779 4.350 -0.000 0.000 0.264 137 E C -0.894 175.676 176.600 -0.050 0.000 0.886 137 E CA -0.947 55.422 56.400 -0.050 0.000 0.752 137 E CB 1.799 31.485 29.700 -0.024 0.000 1.133 137 E HN 0.099 nan 8.360 nan 0.000 0.414 138 V N 2.047 121.911 119.914 -0.083 0.000 2.483 138 V HA 0.763 4.883 4.120 -0.000 0.000 0.295 138 V C -0.155 175.873 176.094 -0.110 0.000 1.035 138 V CA -0.491 61.749 62.300 -0.099 0.000 0.896 138 V CB 1.418 33.155 31.823 -0.143 0.000 0.986 138 V HN 0.804 nan 8.190 nan 0.000 0.447 139 A N 3.903 126.643 122.820 -0.133 0.000 2.515 139 A HA 0.866 5.186 4.320 -0.000 0.000 0.298 139 A C -1.311 176.056 177.584 -0.362 0.000 1.059 139 A CA -0.588 51.296 52.037 -0.255 0.000 0.698 139 A CB 2.175 20.985 19.000 -0.317 0.000 1.289 139 A HN 0.887 nan 8.150 nan 0.000 0.404 140 V N 1.566 121.232 119.914 -0.413 0.000 2.769 140 V HA 0.851 4.971 4.120 -0.000 0.000 0.312 140 V C -1.714 174.109 176.094 -0.452 0.000 1.061 140 V CA -0.830 61.305 62.300 -0.275 0.000 0.931 140 V CB 1.519 33.328 31.823 -0.022 0.000 1.010 140 V HN 0.707 nan 8.190 nan 0.000 0.433 141 F N 3.593 123.572 119.950 0.047 0.000 2.467 141 F HA 0.535 5.062 4.527 -0.000 0.000 0.336 141 F C 0.589 176.351 175.800 -0.062 0.000 1.123 141 F CA -0.613 57.392 58.000 0.008 0.000 0.964 141 F CB 1.405 40.403 39.000 -0.003 0.000 1.136 141 F HN 0.489 nan 8.300 nan 0.000 0.447 142 E N 4.455 124.703 120.200 0.080 0.000 2.418 142 E HA 0.073 4.423 4.350 -0.000 0.000 0.261 142 E C -2.026 174.438 176.600 -0.227 0.000 1.070 142 E CA -1.410 54.922 56.400 -0.115 0.000 0.931 142 E CB 0.138 29.894 29.700 0.094 0.000 0.954 142 E HN 0.269 nan 8.360 nan 0.000 0.439 143 P HA -0.016 nan 4.420 nan 0.000 0.274 143 P C -0.547 176.611 177.300 -0.238 0.000 1.256 143 P CA -0.342 62.502 63.100 -0.428 0.000 0.795 143 P CB 0.889 32.180 31.700 -0.682 0.000 1.038 144 S N -0.072 115.535 115.700 -0.156 0.000 2.584 144 S HA 0.071 4.541 4.470 -0.000 0.000 0.273 144 S C 1.262 175.842 174.600 -0.033 0.000 1.311 144 S CA -0.461 57.698 58.200 -0.068 0.000 1.034 144 S CB 0.066 63.231 63.200 -0.058 0.000 0.939 144 S HN 0.280 nan 8.310 nan 0.000 0.513 145 E N 2.897 123.107 120.200 0.017 0.000 2.152 145 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 145 E C 2.180 178.806 176.600 0.043 0.000 0.983 145 E CA 1.198 57.628 56.400 0.050 0.000 0.818 145 E CB -0.607 29.131 29.700 0.064 0.000 0.758 145 E HN 0.720 nan 8.360 nan 0.000 0.467 146 A N 1.676 124.513 122.820 0.028 0.000 1.877 146 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 146 A C 2.158 179.773 177.584 0.051 0.000 1.186 146 A CA 1.683 53.744 52.037 0.041 0.000 0.620 146 A CB -0.494 18.519 19.000 0.022 0.000 0.822 146 A HN 0.247 nan 8.150 nan 0.000 0.443 147 E N -0.195 120.006 120.200 0.001 0.000 2.085 147 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 147 E C 1.952 178.567 176.600 0.026 0.000 0.994 147 E CA 1.354 57.743 56.400 -0.018 0.000 0.801 147 E CB -0.223 29.431 29.700 -0.075 0.000 0.743 147 E HN 0.676 nan 8.360 nan 0.000 0.453 148 I N 1.058 121.643 120.570 0.024 0.000 2.099 148 I HA -0.311 3.859 4.170 -0.000 0.000 0.239 148 I C 2.695 178.858 176.117 0.078 0.000 1.066 148 I CA 1.710 63.043 61.300 0.056 0.000 1.324 148 I CB -0.403 37.648 38.000 0.087 0.000 1.037 148 I HN 0.176 nan 8.210 nan 0.000 0.401 149 S N -0.916 114.832 115.700 0.080 0.000 2.481 149 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 149 S C 1.906 176.549 174.600 0.072 0.000 0.996 149 S CA 0.708 58.949 58.200 0.068 0.000 0.942 149 S CB -0.439 62.795 63.200 0.056 0.000 0.768 149 S HN 0.496 nan 8.310 nan 0.000 0.520 150 H N 2.430 121.504 119.070 0.006 0.000 2.297 150 H HA 0.061 4.617 4.556 -0.000 0.000 0.317 150 H C 2.321 177.648 175.328 -0.001 0.000 1.062 150 H CA 2.284 58.332 56.048 0.000 0.000 1.431 150 H CB -0.599 29.160 29.762 -0.007 0.000 1.452 150 H HN 0.583 nan 8.280 nan 0.000 0.565 151 T N -0.908 113.803 114.554 0.261 0.000 3.113 151 T HA -0.001 4.349 4.350 -0.000 0.000 0.256 151 T C 0.467 175.216 174.700 0.082 0.000 1.131 151 T CA 0.352 62.549 62.100 0.161 0.000 1.074 151 T CB 0.031 68.931 68.868 0.052 0.000 0.944 151 T HN 0.330 nan 8.240 nan 0.000 0.516 152 Q N 0.480 120.324 119.800 0.074 0.000 2.481 152 Q HA -0.139 4.201 4.340 -0.000 0.000 0.272 152 Q C -0.453 175.578 176.000 0.052 0.000 1.157 152 Q CA 1.167 57.006 55.803 0.060 0.000 0.935 152 Q CB -1.864 26.904 28.738 0.050 0.000 1.338 152 Q HN 0.736 nan 8.270 nan 0.000 0.494 153 K N -1.002 119.419 120.400 0.034 0.000 2.399 153 K HA 0.874 5.194 4.320 -0.000 0.000 0.260 153 K C -0.891 175.689 176.600 -0.032 0.000 1.049 153 K CA -0.431 55.859 56.287 0.005 0.000 0.890 153 K CB 2.038 34.524 32.500 -0.024 0.000 1.430 153 K HN 0.041 nan 8.250 nan 0.000 0.459 154 A N 1.020 123.787 122.820 -0.088 0.000 2.530 154 A HA 0.402 4.722 4.320 -0.000 0.000 0.279 154 A C -1.118 176.289 177.584 -0.294 0.000 1.109 154 A CA -0.617 51.284 52.037 -0.228 0.000 0.763 154 A CB 0.952 19.784 19.000 -0.280 0.000 1.257 154 A HN 0.476 nan 8.150 nan 0.000 0.424 155 T N 3.838 118.217 114.554 -0.291 0.000 2.811 155 T HA 0.452 4.802 4.350 -0.000 0.000 0.309 155 T C 0.033 174.534 174.700 -0.331 0.000 1.005 155 T CA -0.053 61.881 62.100 -0.277 0.000 0.955 155 T CB -0.206 68.547 68.868 -0.192 0.000 0.970 155 T HN 0.397 nan 8.240 nan 0.000 0.496 156 L N 3.805 124.781 121.223 -0.411 0.000 2.417 156 L HA 0.515 4.855 4.340 -0.000 0.000 0.268 156 L C 0.133 176.918 176.870 -0.142 0.000 1.158 156 L CA -0.026 54.604 54.840 -0.349 0.000 0.819 156 L CB 0.856 42.638 42.059 -0.461 0.000 1.112 156 L HN 0.343 nan 8.230 nan 0.000 0.458 157 V N 0.759 120.733 119.914 0.100 0.000 2.876 157 V HA 0.497 4.617 4.120 -0.000 0.000 0.312 157 V C -0.934 175.446 176.094 0.475 0.000 1.085 157 V CA -0.739 61.719 62.300 0.263 0.000 0.945 157 V CB 2.168 34.081 31.823 0.149 0.000 1.017 157 V HN 0.851 nan 8.190 nan 0.000 0.428 158 c N 5.255 124.130 118.600 0.458 0.000 2.431 158 c HA 0.741 5.311 4.570 -0.000 0.000 0.321 158 c C -0.803 173.427 174.090 0.234 0.000 1.202 158 c CA -0.470 56.026 56.329 0.278 0.000 1.398 158 c CB 0.139 42.634 42.510 -0.024 0.000 2.047 158 c HN 0.857 nan 8.230 nan 0.000 0.465 159 L N 5.668 127.056 121.223 0.276 0.000 2.319 159 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 159 L C 0.306 177.254 176.870 0.131 0.000 1.005 159 L CA -0.176 54.801 54.840 0.227 0.000 0.828 159 L CB 1.421 43.670 42.059 0.317 0.000 1.227 159 L HN 0.817 nan 8.230 nan 0.000 0.415 160 A N 2.799 125.672 122.820 0.088 0.000 2.253 160 A HA 0.801 5.121 4.320 -0.000 0.000 0.316 160 A C -0.055 177.650 177.584 0.202 0.000 1.327 160 A CA -0.300 51.755 52.037 0.030 0.000 0.917 160 A CB 0.618 19.537 19.000 -0.135 0.000 1.162 160 A HN 0.670 nan 8.150 nan 0.000 0.535 161 T N -0.655 114.019 114.554 0.200 0.000 2.886 161 T HA 0.690 5.040 4.350 -0.000 0.000 0.330 161 T C -0.356 174.438 174.700 0.157 0.000 1.488 161 T CA -0.062 62.210 62.100 0.287 0.000 1.054 161 T CB 1.269 70.243 68.868 0.176 0.000 1.348 161 T HN 1.451 nan 8.240 nan 0.000 0.489 162 G N 1.577 110.448 108.800 0.117 0.000 2.530 162 G HA2 0.706 4.666 3.960 -0.000 0.000 0.316 162 G HA3 0.706 4.666 3.960 -0.000 0.000 0.316 162 G C -1.025 173.976 174.900 0.167 0.000 1.298 162 G CA -0.999 44.174 45.100 0.122 0.000 0.948 162 G HN 0.898 nan 8.290 nan 0.000 0.486 163 F N 0.700 120.719 119.950 0.116 0.000 2.577 163 F HA 0.838 5.365 4.527 -0.000 0.000 0.318 163 F C -1.386 174.655 175.800 0.402 0.000 1.065 163 F CA -2.535 55.543 58.000 0.131 0.000 0.929 163 F CB 1.915 40.890 39.000 -0.040 0.000 1.237 163 F HN 0.474 nan 8.300 nan 0.000 0.468 164 Y N 2.795 123.330 120.300 0.392 0.000 2.401 164 Y HA 0.594 5.144 4.550 -0.000 0.000 0.330 164 Y C -2.989 173.205 175.900 0.491 0.000 1.071 164 Y CA -2.200 56.141 58.100 0.401 0.000 1.049 164 Y CB 2.691 41.393 38.460 0.403 0.000 1.239 164 Y HN 0.495 nan 8.280 nan 0.000 0.437 165 P HA 0.136 nan 4.420 nan 0.000 0.293 165 P C -0.403 176.888 177.300 -0.015 0.000 1.304 165 P CA -0.081 62.722 63.100 -0.494 0.000 0.767 165 P CB 0.821 32.222 31.700 -0.497 0.000 1.247 166 D N -1.503 118.695 120.400 -0.337 0.000 2.344 166 D HA -0.096 4.544 4.640 -0.000 0.000 0.242 166 D C -0.148 176.262 176.300 0.183 0.000 1.159 166 D CA 0.151 54.016 54.000 -0.225 0.000 0.859 166 D CB -1.120 39.054 40.800 -1.043 0.000 0.925 166 D HN 0.295 nan 8.370 nan 0.000 0.510 167 H N 0.986 120.114 119.070 0.096 0.000 3.014 167 H HA 0.399 4.955 4.556 -0.000 0.000 0.266 167 H C -0.557 174.884 175.328 0.189 0.000 1.455 167 H CA -0.731 55.379 56.048 0.102 0.000 1.402 167 H CB -0.304 29.470 29.762 0.020 0.000 1.626 167 H HN 0.045 nan 8.280 nan 0.000 0.520 168 V N 1.477 121.428 119.914 0.061 0.000 3.049 168 V HA 0.622 4.742 4.120 -0.000 0.000 0.309 168 V C -0.727 175.313 176.094 -0.089 0.000 1.148 168 V CA -1.006 61.218 62.300 -0.126 0.000 0.990 168 V CB 2.624 34.278 31.823 -0.282 0.000 1.039 168 V HN 0.585 nan 8.190 nan 0.000 0.430 169 E N 2.467 122.576 120.200 -0.152 0.000 2.234 169 E HA 0.626 4.976 4.350 -0.000 0.000 0.266 169 E C -1.449 175.088 176.600 -0.105 0.000 0.877 169 E CA -0.628 55.735 56.400 -0.062 0.000 0.758 169 E CB 2.933 32.649 29.700 0.026 0.000 1.170 169 E HN 0.807 nan 8.360 nan 0.000 0.415 170 L N 2.203 123.380 121.223 -0.077 0.000 2.331 170 L HA 0.630 4.970 4.340 -0.000 0.000 0.275 170 L C -1.047 175.766 176.870 -0.094 0.000 1.022 170 L CA -0.183 54.583 54.840 -0.123 0.000 0.812 170 L CB 1.314 43.293 42.059 -0.134 0.000 1.257 170 L HN 0.688 nan 8.230 nan 0.000 0.435 171 S N 1.327 116.944 115.700 -0.139 0.000 2.535 171 S HA 0.522 4.992 4.470 -0.000 0.000 0.272 171 S C -1.651 172.892 174.600 -0.096 0.000 1.149 171 S CA -0.882 57.269 58.200 -0.082 0.000 0.888 171 S CB 0.590 63.819 63.200 0.048 0.000 1.110 171 S HN 0.579 nan 8.310 nan 0.000 0.463 172 W N 0.623 121.880 121.300 -0.072 0.000 2.516 172 W HA 0.712 5.372 4.660 -0.000 0.000 0.343 172 W C -1.171 175.299 176.519 -0.082 0.000 1.094 172 W CA -0.063 57.303 57.345 0.034 0.000 1.250 172 W CB 1.218 30.668 29.460 -0.017 0.000 1.308 172 W HN 0.718 nan 8.180 nan 0.000 0.588 173 W N 2.597 124.065 121.300 0.281 0.000 2.604 173 W HA 0.480 5.140 4.660 0.000 0.000 0.302 173 W C -1.304 175.326 176.519 0.185 0.000 1.013 173 W CA -0.868 56.578 57.345 0.169 0.000 1.338 173 W CB 0.588 30.100 29.460 0.086 0.000 1.233 173 W HN -0.156 nan 8.180 nan 0.000 0.390 174 V N 4.335 124.416 119.914 0.277 0.000 2.432 174 V HA 0.157 4.277 4.120 -0.000 0.000 0.271 174 V C 0.672 176.828 176.094 0.104 0.000 1.046 174 V CA -0.644 61.740 62.300 0.140 0.000 0.945 174 V CB 0.764 32.664 31.823 0.130 0.000 0.992 174 V HN 0.630 nan 8.190 nan 0.000 0.471 175 N N 4.148 122.860 118.700 0.019 0.000 2.688 175 N HA -0.187 4.553 4.740 -0.000 0.000 0.258 175 N C 1.099 176.641 175.510 0.052 0.000 1.016 175 N CA 1.101 54.154 53.050 0.004 0.000 0.747 175 N CB -0.733 37.764 38.487 0.018 0.000 0.895 175 N HN 1.470 nan 8.380 nan 0.000 0.543 176 G N -0.069 108.778 108.800 0.077 0.000 2.390 176 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.299 176 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.299 176 G C -0.014 175.074 174.900 0.312 0.000 1.002 176 G CA 1.344 46.523 45.100 0.132 0.000 0.979 176 G HN 0.765 nan 8.290 nan 0.000 0.513 177 K N -0.440 120.187 120.400 0.378 0.000 2.550 177 K HA 0.399 4.719 4.320 -0.000 0.000 0.252 177 K C -0.086 176.500 176.600 -0.023 0.000 0.943 177 K CA -0.812 55.619 56.287 0.239 0.000 0.806 177 K CB 1.387 33.953 32.500 0.110 0.000 1.289 177 K HN 0.209 nan 8.250 nan 0.000 0.435 178 E N 2.226 122.103 120.200 -0.538 0.000 2.398 178 E HA 0.188 4.538 4.350 -0.000 0.000 0.263 178 E C -0.883 175.516 176.600 -0.335 0.000 1.046 178 E CA -0.422 55.412 56.400 -0.943 0.000 0.908 178 E CB 0.830 29.779 29.700 -1.251 0.000 0.963 178 E HN 0.364 nan 8.360 nan 0.000 0.431 179 V N 1.811 121.558 119.914 -0.278 0.000 2.686 179 V HA 0.374 4.494 4.120 -0.000 0.000 0.306 179 V C -0.740 175.258 176.094 -0.160 0.000 1.065 179 V CA -0.666 61.580 62.300 -0.090 0.000 0.894 179 V CB 1.629 33.422 31.823 -0.050 0.000 1.004 179 V HN 0.801 nan 8.190 nan 0.000 0.424 180 H N 1.260 120.281 119.070 -0.081 0.000 3.046 180 H HA 0.399 4.955 4.556 -0.000 0.000 0.262 180 H C 1.236 176.529 175.328 -0.059 0.000 1.044 180 H CA 0.721 56.738 56.048 -0.052 0.000 1.209 180 H CB 0.897 30.629 29.762 -0.051 0.000 1.507 180 H HN 0.722 nan 8.280 nan 0.000 0.507 181 S N 0.322 116.037 115.700 0.026 0.000 2.499 181 S HA 0.393 4.863 4.470 -0.000 0.000 0.275 181 S C 1.242 175.791 174.600 -0.085 0.000 1.257 181 S CA 0.489 58.671 58.200 -0.029 0.000 1.050 181 S CB -0.052 63.120 63.200 -0.047 0.000 0.937 181 S HN 0.785 nan 8.310 nan 0.000 0.490 182 G N 3.078 111.826 108.800 -0.086 0.000 2.143 182 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.248 182 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.248 182 G C -0.097 174.698 174.900 -0.175 0.000 0.991 182 G CA 0.140 45.163 45.100 -0.128 0.000 0.689 182 G HN 0.939 nan 8.290 nan 0.000 0.522 183 V N 0.016 119.853 119.914 -0.130 0.000 2.398 183 V HA 0.639 4.759 4.120 -0.000 0.000 0.286 183 V C 0.349 176.423 176.094 -0.034 0.000 1.026 183 V CA -0.464 61.759 62.300 -0.128 0.000 0.868 183 V CB 1.761 33.546 31.823 -0.064 0.000 0.982 183 V HN 0.556 nan 8.190 nan 0.000 0.443 184 C N 4.880 124.173 119.300 -0.012 0.000 2.383 184 C HA 0.697 5.157 4.460 -0.000 0.000 0.330 184 C C 0.407 175.453 174.990 0.094 0.000 1.168 184 C CA -0.158 58.879 59.018 0.033 0.000 1.374 184 C CB 0.427 28.170 27.740 0.006 0.000 2.014 184 C HN 0.980 nan 8.230 nan 0.000 0.439 185 T N 3.895 118.516 114.554 0.112 0.000 2.902 185 T HA 0.292 4.642 4.350 -0.000 0.000 0.283 185 T C -0.440 174.318 174.700 0.097 0.000 1.009 185 T CA -0.319 61.860 62.100 0.131 0.000 1.051 185 T CB 1.025 69.969 68.868 0.128 0.000 0.999 185 T HN 0.623 nan 8.240 nan 0.000 0.474 186 D N 3.472 123.933 120.400 0.102 0.000 2.533 186 D HA 0.054 4.694 4.640 -0.000 0.000 0.236 186 D C -0.935 175.419 176.300 0.091 0.000 1.137 186 D CA -1.439 52.616 54.000 0.092 0.000 0.867 186 D CB 1.139 42.004 40.800 0.108 0.000 1.170 186 D HN 0.254 nan 8.370 nan 0.000 0.474 187 P HA -0.116 nan 4.420 nan 0.000 0.214 187 P C 0.252 177.605 177.300 0.088 0.000 1.162 187 P CA 1.030 64.173 63.100 0.072 0.000 0.874 187 P CB 0.562 32.294 31.700 0.054 0.000 0.784 188 Q N -0.486 119.372 119.800 0.097 0.000 2.375 188 Q HA 0.500 4.840 4.340 -0.000 0.000 0.271 188 Q C -2.627 173.467 176.000 0.157 0.000 1.074 188 Q CA -2.285 53.591 55.803 0.122 0.000 0.808 188 Q CB 2.155 30.956 28.738 0.105 0.000 1.327 188 Q HN -0.018 nan 8.270 nan 0.000 0.441 189 P HA 0.374 nan 4.420 nan 0.000 0.281 189 P C -1.408 176.049 177.300 0.261 0.000 1.264 189 P CA -0.740 62.520 63.100 0.267 0.000 0.824 189 P CB 0.585 32.518 31.700 0.388 0.000 1.092 190 L N -1.735 119.593 121.223 0.174 0.000 2.334 190 L HA 0.650 4.990 4.340 -0.000 0.000 0.270 190 L C -0.078 176.749 176.870 -0.071 0.000 1.018 190 L CA -0.689 54.189 54.840 0.063 0.000 0.811 190 L CB 0.566 42.644 42.059 0.033 0.000 1.271 190 L HN 0.129 nan 8.230 nan 0.000 0.443 191 K N 1.055 121.331 120.400 -0.206 0.000 2.218 191 K HA 0.208 4.528 4.320 -0.000 0.000 0.276 191 K C 0.365 176.841 176.600 -0.208 0.000 1.022 191 K CA -0.252 55.811 56.287 -0.372 0.000 0.946 191 K CB 1.509 33.782 32.500 -0.379 0.000 1.000 191 K HN 0.724 nan 8.250 nan 0.000 0.468 192 E N 1.686 121.763 120.200 -0.205 0.000 2.028 192 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 192 E C 0.017 176.550 176.600 -0.112 0.000 0.984 192 E CA 1.100 57.424 56.400 -0.126 0.000 0.800 192 E CB 0.277 29.909 29.700 -0.115 0.000 0.758 192 E HN 0.445 nan 8.360 nan 0.000 0.448 193 Q N 0.762 120.484 119.800 -0.131 0.000 2.788 193 Q HA 0.132 4.472 4.340 -0.000 0.000 0.285 193 Q C -2.051 173.882 176.000 -0.111 0.000 1.063 193 Q CA -1.445 54.296 55.803 -0.102 0.000 0.958 193 Q CB 1.306 29.991 28.738 -0.089 0.000 1.211 193 Q HN 0.140 nan 8.270 nan 0.000 0.478 194 P HA -0.166 nan 4.420 nan 0.000 0.222 194 P C 0.785 178.042 177.300 -0.072 0.000 1.147 194 P CA 0.942 63.978 63.100 -0.107 0.000 0.790 194 P CB 0.337 31.987 31.700 -0.083 0.000 0.780 195 A N -1.246 121.540 122.820 -0.057 0.000 2.235 195 A HA 0.126 4.446 4.320 -0.000 0.000 0.208 195 A C 0.780 178.342 177.584 -0.036 0.000 1.172 195 A CA 0.410 52.424 52.037 -0.038 0.000 0.786 195 A CB -0.790 18.191 19.000 -0.030 0.000 0.804 195 A HN 0.116 nan 8.150 nan 0.000 0.479 196 L N -0.929 120.262 121.223 -0.053 0.000 2.331 196 L HA 0.410 4.750 4.340 -0.000 0.000 0.275 196 L C 1.021 177.864 176.870 -0.045 0.000 1.022 196 L CA -0.287 54.523 54.840 -0.050 0.000 0.812 196 L CB 0.933 42.952 42.059 -0.067 0.000 1.257 196 L HN 0.059 nan 8.230 nan 0.000 0.435 197 N N 0.782 119.469 118.700 -0.022 0.000 2.244 197 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 197 N C 0.282 175.795 175.510 0.005 0.000 1.016 197 N CA 1.088 54.144 53.050 0.011 0.000 0.866 197 N CB -0.001 38.505 38.487 0.031 0.000 0.980 197 N HN 0.749 nan 8.380 nan 0.000 0.430 198 D N -1.677 118.672 120.400 -0.086 0.000 2.559 198 D HA 0.124 4.764 4.640 -0.000 0.000 0.234 198 D C -0.264 175.785 176.300 -0.420 0.000 1.226 198 D CA -0.355 53.470 54.000 -0.291 0.000 0.830 198 D CB -0.384 40.255 40.800 -0.268 0.000 1.028 198 D HN -0.155 nan 8.370 nan 0.000 0.492 199 S N 0.377 115.938 115.700 -0.232 0.000 2.558 199 S HA 0.104 4.574 4.470 -0.000 0.000 0.288 199 S C 0.488 174.947 174.600 -0.235 0.000 1.318 199 S CA -0.485 57.577 58.200 -0.229 0.000 1.056 199 S CB 0.469 63.529 63.200 -0.235 0.000 0.853 199 S HN 0.216 nan 8.310 nan 0.000 0.505 200 R N 2.160 122.563 120.500 -0.161 0.000 2.560 200 R HA 0.365 4.705 4.340 -0.000 0.000 0.270 200 R C -0.581 175.611 176.300 -0.180 0.000 1.074 200 R CA -0.230 55.857 56.100 -0.022 0.000 1.140 200 R CB 0.469 30.740 30.300 -0.048 0.000 1.073 200 R HN 0.643 nan 8.270 nan 0.000 0.527 201 Y N -0.406 119.677 120.300 -0.361 0.000 2.593 201 Y HA 0.671 5.221 4.550 -0.000 0.000 0.330 201 Y C 0.090 175.664 175.900 -0.543 0.000 1.223 201 Y CA -0.738 57.040 58.100 -0.536 0.000 1.350 201 Y CB 1.770 39.746 38.460 -0.808 0.000 1.499 201 Y HN 0.601 nan 8.280 nan 0.000 0.554 202 A N 1.240 124.023 122.820 -0.061 0.000 2.547 202 A HA 0.579 4.899 4.320 -0.000 0.000 0.298 202 A C -2.489 175.293 177.584 0.330 0.000 1.062 202 A CA -0.414 51.764 52.037 0.235 0.000 0.748 202 A CB 1.058 20.126 19.000 0.114 0.000 1.288 202 A HN 0.534 nan 8.150 nan 0.000 0.396 203 L N 2.242 123.713 121.223 0.413 0.000 2.386 203 L HA 0.858 5.198 4.340 -0.000 0.000 0.271 203 L C 0.169 177.147 176.870 0.179 0.000 0.993 203 L CA 0.193 55.205 54.840 0.286 0.000 0.819 203 L CB 2.169 44.405 42.059 0.295 0.000 1.294 203 L HN 1.083 nan 8.230 nan 0.000 0.414 204 S N 2.776 118.563 115.700 0.146 0.000 2.578 204 S HA 0.933 5.403 4.470 -0.000 0.000 0.301 204 S C -0.528 174.160 174.600 0.146 0.000 1.091 204 S CA -0.481 57.799 58.200 0.132 0.000 1.032 204 S CB 1.804 65.064 63.200 0.100 0.000 1.064 204 S HN 0.783 nan 8.310 nan 0.000 0.508 205 S N 0.258 116.077 115.700 0.198 0.000 2.570 205 S HA 0.736 5.206 4.470 -0.000 0.000 0.270 205 S C -1.879 172.930 174.600 0.348 0.000 1.149 205 S CA -0.876 57.498 58.200 0.291 0.000 0.837 205 S CB 1.181 64.611 63.200 0.383 0.000 1.124 205 S HN 0.818 nan 8.310 nan 0.000 0.465 206 R N 1.931 122.567 120.500 0.227 0.000 2.561 206 R HA 0.628 4.968 4.340 -0.000 0.000 0.297 206 R C -1.336 174.739 176.300 -0.375 0.000 0.969 206 R CA -0.670 55.415 56.100 -0.025 0.000 0.879 206 R CB 1.591 31.853 30.300 -0.064 0.000 1.178 206 R HN 0.452 nan 8.270 nan 0.000 0.445 207 L N 2.820 123.566 121.223 -0.795 0.000 2.356 207 L HA 0.618 4.958 4.340 -0.000 0.000 0.277 207 L C -1.106 175.430 176.870 -0.556 0.000 0.996 207 L CA -0.516 53.742 54.840 -0.969 0.000 0.822 207 L CB 1.604 42.599 42.059 -1.773 0.000 1.256 207 L HN 0.691 nan 8.230 nan 0.000 0.413 208 R N 4.354 124.632 120.500 -0.369 0.000 2.437 208 R HA 0.763 5.103 4.340 -0.000 0.000 0.310 208 R C -1.145 175.042 176.300 -0.189 0.000 0.955 208 R CA -0.461 55.487 56.100 -0.253 0.000 0.851 208 R CB 1.820 32.007 30.300 -0.188 0.000 1.161 208 R HN 0.600 nan 8.270 nan 0.000 0.446 209 V N 0.289 120.123 119.914 -0.134 0.000 3.160 209 V HA 0.608 4.728 4.120 -0.000 0.000 0.310 209 V C -0.127 175.980 176.094 0.022 0.000 1.181 209 V CA -1.058 61.203 62.300 -0.065 0.000 1.047 209 V CB 1.709 33.551 31.823 0.032 0.000 1.068 209 V HN 0.860 nan 8.190 nan 0.000 0.441 210 S N 1.290 117.031 115.700 0.068 0.000 2.560 210 S HA 0.457 4.927 4.470 -0.000 0.000 0.284 210 S C 1.408 176.140 174.600 0.220 0.000 1.327 210 S CA 0.218 58.491 58.200 0.123 0.000 1.055 210 S CB 1.040 64.319 63.200 0.131 0.000 0.868 210 S HN 2.079 nan 8.310 nan 0.000 0.506 211 A N 3.174 126.096 122.820 0.170 0.000 1.940 211 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 211 A C 2.409 180.155 177.584 0.269 0.000 1.176 211 A CA 2.157 54.323 52.037 0.215 0.000 0.631 211 A CB -1.939 17.149 19.000 0.147 0.000 0.814 211 A HN 1.222 nan 8.150 nan 0.000 0.446 212 T N -3.667 111.016 114.554 0.215 0.000 2.995 212 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 212 T C 1.601 176.434 174.700 0.222 0.000 1.091 212 T CA 1.215 63.425 62.100 0.182 0.000 1.128 212 T CB -0.408 68.542 68.868 0.136 0.000 0.891 212 T HN 0.361 nan 8.240 nan 0.000 0.492 213 F N 0.582 120.630 119.950 0.164 0.000 2.187 213 F HA 0.160 4.687 4.527 0.000 0.000 0.295 213 F C 2.245 178.225 175.800 0.300 0.000 1.091 213 F CA 0.549 58.667 58.000 0.196 0.000 1.308 213 F CB -0.207 38.913 39.000 0.201 0.000 1.030 213 F HN 0.239 nan 8.300 nan 0.000 0.487 214 W N 1.456 122.960 121.300 0.340 0.000 2.381 214 W HA -0.174 4.486 4.660 -0.000 0.000 0.301 214 W C 1.688 178.285 176.519 0.130 0.000 1.205 214 W CA 1.413 58.903 57.345 0.242 0.000 1.285 214 W CB -0.555 28.971 29.460 0.109 0.000 1.133 214 W HN 0.133 nan 8.180 nan 0.000 0.521 215 Q N 0.401 120.243 119.800 0.069 0.000 2.439 215 Q HA -0.179 4.161 4.340 -0.000 0.000 0.211 215 Q C 0.431 176.352 176.000 -0.132 0.000 0.978 215 Q CA 0.589 56.352 55.803 -0.067 0.000 0.897 215 Q CB -0.404 28.377 28.738 0.072 0.000 0.956 215 Q HN 0.043 nan 8.270 nan 0.000 0.483 216 N N 1.174 119.790 118.700 -0.139 0.000 2.402 216 N HA 0.046 4.786 4.740 -0.000 0.000 0.252 216 N C -2.262 173.128 175.510 -0.199 0.000 1.118 216 N CA -1.946 51.005 53.050 -0.164 0.000 0.945 216 N CB 1.131 39.495 38.487 -0.204 0.000 1.147 216 N HN -0.160 nan 8.380 nan 0.000 0.495 217 P HA -0.006 nan 4.420 nan 0.000 0.242 217 P C 0.532 177.819 177.300 -0.022 0.000 1.197 217 P CA 0.580 63.604 63.100 -0.127 0.000 0.765 217 P CB 0.049 31.679 31.700 -0.117 0.000 0.936 218 R N -1.659 118.823 120.500 -0.031 0.000 2.254 218 R HA 0.138 4.478 4.340 -0.000 0.000 0.195 218 R C 0.128 176.464 176.300 0.062 0.000 0.957 218 R CA -0.028 56.105 56.100 0.056 0.000 1.024 218 R CB -0.472 29.829 30.300 0.002 0.000 0.952 218 R HN -0.023 nan 8.270 nan 0.000 0.484 219 N N 2.160 120.786 118.700 -0.124 0.000 2.475 219 N HA -0.023 4.717 4.740 -0.000 0.000 0.267 219 N C -1.110 174.207 175.510 -0.322 0.000 1.169 219 N CA 0.205 53.058 53.050 -0.329 0.000 0.947 219 N CB 0.572 38.637 38.487 -0.703 0.000 1.061 219 N HN 0.267 nan 8.380 nan 0.000 0.466 220 H N 2.318 121.030 119.070 -0.596 0.000 2.499 220 H HA 0.435 4.991 4.556 -0.000 0.000 0.340 220 H C -1.159 173.681 175.328 -0.814 0.000 1.148 220 H CA -0.465 55.137 56.048 -0.744 0.000 1.215 220 H CB 0.648 29.876 29.762 -0.889 0.000 1.529 220 H HN 0.323 nan 8.280 nan 0.000 0.510 221 F N 3.055 122.588 119.950 -0.694 0.000 2.536 221 F HA 0.377 4.904 4.527 -0.000 0.000 0.322 221 F C 0.219 175.860 175.800 -0.265 0.000 1.144 221 F CA -0.795 57.112 58.000 -0.154 0.000 0.924 221 F CB 1.643 40.713 39.000 0.118 0.000 1.181 221 F HN 0.344 nan 8.300 nan 0.000 0.438 222 R N 2.422 123.080 120.500 0.263 0.000 2.439 222 R HA 0.637 4.977 4.340 -0.000 0.000 0.310 222 R C -1.529 174.859 176.300 0.145 0.000 0.955 222 R CA -0.469 55.742 56.100 0.185 0.000 0.853 222 R CB 1.439 31.865 30.300 0.210 0.000 1.171 222 R HN 0.882 nan 8.270 nan 0.000 0.449 223 c N 4.930 123.449 118.600 -0.135 0.000 2.265 223 c HA 0.365 4.935 4.570 -0.000 0.000 0.332 223 c C -0.194 173.700 174.090 -0.327 0.000 1.248 223 c CA -0.237 55.759 56.329 -0.556 0.000 1.727 223 c CB 0.475 42.464 42.510 -0.869 0.000 2.348 223 c HN 0.874 nan 8.230 nan 0.000 0.519 224 Q N 4.169 123.819 119.800 -0.251 0.000 2.274 224 Q HA 0.711 5.051 4.340 -0.000 0.000 0.260 224 Q C -1.550 174.330 176.000 -0.198 0.000 0.974 224 Q CA -0.495 55.203 55.803 -0.174 0.000 0.876 224 Q CB 1.864 30.559 28.738 -0.072 0.000 1.297 224 Q HN 0.691 nan 8.270 nan 0.000 0.446 225 V N 3.723 123.515 119.914 -0.204 0.000 2.447 225 V HA 0.151 4.271 4.120 -0.000 0.000 0.292 225 V C -0.709 175.247 176.094 -0.230 0.000 1.021 225 V CA -0.796 61.367 62.300 -0.228 0.000 0.850 225 V CB 1.512 33.171 31.823 -0.273 0.000 1.005 225 V HN 0.771 nan 8.190 nan 0.000 0.426 226 Q N 3.895 123.540 119.800 -0.259 0.000 2.296 226 Q HA 0.388 4.728 4.340 -0.000 0.000 0.262 226 Q C -1.258 174.445 176.000 -0.494 0.000 0.981 226 Q CA 0.178 55.747 55.803 -0.391 0.000 0.905 226 Q CB 0.888 29.345 28.738 -0.469 0.000 1.186 226 Q HN 0.576 nan 8.270 nan 0.000 0.399 227 F N 5.166 124.750 119.950 -0.611 0.000 2.444 227 F HA 0.437 4.964 4.527 -0.000 0.000 0.342 227 F C -1.660 173.746 175.800 -0.657 0.000 1.121 227 F CA -1.036 56.635 58.000 -0.548 0.000 0.997 227 F CB 0.776 39.593 39.000 -0.305 0.000 1.130 227 F HN 0.526 nan 8.300 nan 0.000 0.454 228 Y N 5.352 124.990 120.300 -1.104 0.000 2.353 228 Y HA 0.605 5.155 4.550 -0.000 0.000 0.340 228 Y C 0.648 175.667 175.900 -1.470 0.000 0.972 228 Y CA -0.195 57.084 58.100 -1.368 0.000 1.157 228 Y CB 1.154 38.641 38.460 -1.622 0.000 1.157 228 Y HN 0.766 nan 8.280 nan 0.000 0.495 229 G N 2.143 110.522 108.800 -0.702 0.000 3.340 229 G HA2 0.502 4.462 3.960 -0.000 0.000 0.176 229 G HA3 0.502 4.462 3.960 -0.000 0.000 0.176 229 G C -0.772 174.193 174.900 0.110 0.000 1.103 229 G CA -0.908 43.965 45.100 -0.379 0.000 0.779 229 G HN 0.406 nan 8.290 nan 0.000 0.673 230 L N 0.713 121.985 121.223 0.081 0.000 2.456 230 L HA 0.478 4.818 4.340 -0.000 0.000 0.257 230 L C 0.987 177.890 176.870 0.055 0.000 1.162 230 L CA -0.375 54.506 54.840 0.069 0.000 0.808 230 L CB 1.536 43.616 42.059 0.035 0.000 1.136 230 L HN 0.442 nan 8.230 nan 0.000 0.466 231 S N -0.395 115.329 115.700 0.041 0.000 2.617 231 S HA 0.077 4.547 4.470 -0.000 0.000 0.269 231 S C 0.984 175.601 174.600 0.029 0.000 1.292 231 S CA -0.641 57.577 58.200 0.030 0.000 1.010 231 S CB 0.836 64.046 63.200 0.018 0.000 0.944 231 S HN 0.578 nan 8.310 nan 0.000 0.536 232 E N 2.297 122.511 120.200 0.025 0.000 2.077 232 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 232 E C 1.705 178.326 176.600 0.035 0.000 0.989 232 E CA 0.896 57.310 56.400 0.024 0.000 0.800 232 E CB -0.645 29.066 29.700 0.019 0.000 0.746 232 E HN 0.632 nan 8.360 nan 0.000 0.452 233 N N 1.599 120.317 118.700 0.030 0.000 2.096 233 N HA -0.138 4.602 4.740 -0.000 0.000 0.195 233 N C 0.241 175.781 175.510 0.049 0.000 1.017 233 N CA 0.885 53.954 53.050 0.032 0.000 0.870 233 N CB -0.218 38.281 38.487 0.020 0.000 1.024 233 N HN 0.143 nan 8.380 nan 0.000 0.434 234 D N 0.717 121.155 120.400 0.063 0.000 2.382 234 D HA -0.048 4.592 4.640 -0.000 0.000 0.240 234 D C -0.188 176.192 176.300 0.134 0.000 1.146 234 D CA 0.106 54.161 54.000 0.092 0.000 0.897 234 D CB 0.526 41.390 40.800 0.106 0.000 1.197 234 D HN 0.257 nan 8.370 nan 0.000 0.432 235 E N 2.253 122.535 120.200 0.137 0.000 1.941 235 E HA 0.049 4.399 4.350 -0.000 0.000 0.275 235 E C -0.736 175.990 176.600 0.210 0.000 1.113 235 E CA -0.566 55.915 56.400 0.135 0.000 0.878 235 E CB 0.486 30.230 29.700 0.072 0.000 1.070 235 E HN 0.366 nan 8.360 nan 0.000 0.399 236 W N 3.956 125.267 121.300 0.017 0.000 2.449 236 W HA 0.175 4.835 4.660 -0.000 0.000 0.331 236 W C 0.327 176.854 176.519 0.014 0.000 1.119 236 W CA -0.369 56.986 57.345 0.017 0.000 1.240 236 W CB 2.143 31.616 29.460 0.022 0.000 1.251 236 W HN 0.512 nan 8.180 nan 0.000 0.576 237 T N 2.238 116.308 114.554 -0.806 0.000 2.989 237 T HA 0.107 4.457 4.350 -0.000 0.000 0.250 237 T C 0.173 174.547 174.700 -0.543 0.000 0.981 237 T CA 0.419 62.208 62.100 -0.519 0.000 0.980 237 T CB 0.099 68.732 68.868 -0.392 0.000 1.133 237 T HN 0.518 nan 8.240 nan 0.000 0.489 238 Q N 1.396 120.637 119.800 -0.932 0.000 2.256 238 Q HA 0.300 4.640 4.340 -0.000 0.000 0.232 238 Q C 0.592 176.591 176.000 -0.003 0.000 0.965 238 Q CA -0.414 55.161 55.803 -0.380 0.000 0.908 238 Q CB 0.960 29.482 28.738 -0.362 0.000 1.209 238 Q HN 0.183 nan 8.270 nan 0.000 0.489 239 D N 0.714 121.143 120.400 0.048 0.000 2.149 239 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 239 D C 0.618 177.023 176.300 0.175 0.000 0.990 239 D CA 1.148 55.207 54.000 0.099 0.000 0.839 239 D CB -0.026 40.814 40.800 0.068 0.000 0.948 239 D HN 0.484 nan 8.370 nan 0.000 0.460 240 R N 0.720 121.365 120.500 0.242 0.000 2.747 240 R HA 0.457 4.797 4.340 -0.000 0.000 0.278 240 R C 0.370 176.837 176.300 0.278 0.000 1.153 240 R CA -0.557 55.688 56.100 0.241 0.000 1.206 240 R CB 0.407 30.859 30.300 0.253 0.000 1.161 240 R HN -0.112 nan 8.270 nan 0.000 0.589 241 A N 0.726 123.635 122.820 0.148 0.000 2.455 241 A HA 0.070 4.390 4.320 -0.000 0.000 0.244 241 A C -0.114 177.389 177.584 -0.135 0.000 1.099 241 A CA -0.101 51.962 52.037 0.043 0.000 0.786 241 A CB 0.084 19.085 19.000 0.002 0.000 1.051 241 A HN 0.722 nan 8.150 nan 0.000 0.508 242 K N 0.483 120.701 120.400 -0.303 0.000 2.205 242 K HA 0.380 4.700 4.320 -0.000 0.000 0.279 242 K C -2.398 173.898 176.600 -0.507 0.000 1.027 242 K CA -1.696 54.150 56.287 -0.735 0.000 0.932 242 K CB 0.667 32.898 32.500 -0.449 0.000 1.032 242 K HN 0.373 nan 8.250 nan 0.000 0.466 243 P HA 0.123 nan 4.420 nan 0.000 0.214 243 P C -0.852 176.439 177.300 -0.016 0.000 1.849 243 P CA -0.391 62.580 63.100 -0.216 0.000 1.022 243 P CB 0.206 31.783 31.700 -0.205 0.000 1.912 244 V N 0.459 120.352 119.914 -0.035 0.000 2.732 244 V HA 0.140 4.260 4.120 -0.000 0.000 0.297 244 V C 1.038 177.176 176.094 0.074 0.000 1.060 244 V CA -0.242 62.066 62.300 0.013 0.000 1.038 244 V CB 0.281 32.093 31.823 -0.017 0.000 1.003 244 V HN 0.235 nan 8.190 nan 0.000 0.481 245 T N 5.426 119.992 114.554 0.020 0.000 2.576 245 T HA 0.065 4.415 4.350 -0.000 0.000 0.251 245 T C 0.177 174.853 174.700 -0.039 0.000 1.050 245 T CA 0.610 62.667 62.100 -0.072 0.000 1.286 245 T CB -0.804 68.074 68.868 0.016 0.000 1.028 245 T HN 0.882 nan 8.240 nan 0.000 0.509 246 Q N 2.810 122.609 119.800 -0.002 0.000 2.892 246 Q HA 0.730 5.070 4.340 -0.000 0.000 0.307 246 Q C -1.185 174.766 176.000 -0.081 0.000 1.039 246 Q CA -1.248 54.541 55.803 -0.024 0.000 0.792 246 Q CB 1.640 30.386 28.738 0.014 0.000 1.504 246 Q HN 0.490 nan 8.270 nan 0.000 0.487 247 I N 1.719 122.229 120.570 -0.099 0.000 2.448 247 I HA 0.329 4.499 4.170 -0.000 0.000 0.281 247 I C -0.884 175.155 176.117 -0.130 0.000 1.027 247 I CA -1.026 60.191 61.300 -0.139 0.000 1.111 247 I CB 1.904 39.810 38.000 -0.156 0.000 1.236 247 I HN 0.370 nan 8.210 nan 0.000 0.452 248 V N 4.966 124.796 119.914 -0.140 0.000 2.567 248 V HA 0.508 4.628 4.120 -0.000 0.000 0.289 248 V C 0.273 176.274 176.094 -0.155 0.000 1.049 248 V CA 0.039 62.256 62.300 -0.138 0.000 0.969 248 V CB 1.775 33.510 31.823 -0.146 0.000 0.995 248 V HN 0.794 nan 8.190 nan 0.000 0.471 249 S N 1.844 117.462 115.700 -0.137 0.000 2.556 249 S HA 0.863 5.333 4.470 -0.000 0.000 0.271 249 S C -0.675 173.857 174.600 -0.113 0.000 1.135 249 S CA -0.437 57.677 58.200 -0.144 0.000 0.858 249 S CB 2.011 65.120 63.200 -0.153 0.000 1.114 249 S HN 1.104 nan 8.310 nan 0.000 0.468 250 A N 1.456 124.205 122.820 -0.117 0.000 2.371 250 A HA 0.769 5.089 4.320 -0.000 0.000 0.311 250 A C -0.684 176.868 177.584 -0.053 0.000 1.068 250 A CA -0.689 51.297 52.037 -0.085 0.000 0.744 250 A CB 0.987 19.916 19.000 -0.118 0.000 1.239 250 A HN 0.740 nan 8.150 nan 0.000 0.435 251 E N 0.045 120.238 120.200 -0.012 0.000 2.250 251 E HA 0.718 5.068 4.350 -0.000 0.000 0.265 251 E C -0.331 176.255 176.600 -0.022 0.000 1.033 251 E CA -0.576 55.804 56.400 -0.034 0.000 0.888 251 E CB 1.991 31.733 29.700 0.071 0.000 1.151 251 E HN 0.943 nan 8.360 nan 0.000 0.412 252 A N 1.392 124.128 122.820 -0.140 0.000 2.577 252 A HA 0.472 4.792 4.320 -0.000 0.000 0.297 252 A C -2.116 175.476 177.584 0.013 0.000 1.060 252 A CA -0.770 51.326 52.037 0.097 0.000 0.697 252 A CB 0.556 19.693 19.000 0.229 0.000 1.281 252 A HN 0.553 nan 8.150 nan 0.000 0.402 253 W N 0.867 122.258 121.300 0.151 0.000 2.671 253 W HA 0.608 5.268 4.660 0.000 0.000 0.360 253 W C 0.941 177.416 176.519 -0.074 0.000 1.128 253 W CA 0.145 57.544 57.345 0.090 0.000 1.184 253 W CB 1.249 30.718 29.460 0.016 0.000 1.415 253 W HN 1.088 nan 8.180 nan 0.000 0.604 254 G N 1.661 110.508 108.800 0.078 0.000 2.491 254 G HA2 0.333 4.293 3.960 -0.000 0.000 0.238 254 G HA3 0.333 4.293 3.960 -0.000 0.000 0.238 254 G C -0.337 174.211 174.900 -0.587 0.000 1.277 254 G CA -0.547 44.233 45.100 -0.533 0.000 0.851 254 G HN 0.224 nan 8.290 nan 0.000 0.573 255 R N 0.942 120.849 120.500 -0.988 0.000 2.532 255 R HA 0.446 4.786 4.340 -0.000 0.000 0.295 255 R C 1.023 177.128 176.300 -0.324 0.000 0.968 255 R CA -0.315 55.521 56.100 -0.439 0.000 0.916 255 R CB 1.728 31.912 30.300 -0.193 0.000 1.124 255 R HN 0.525 nan 8.270 nan 0.000 0.463 256 A N 2.227 124.953 122.820 -0.156 0.000 2.119 256 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 256 A C 0.376 177.937 177.584 -0.037 0.000 1.153 256 A CA 0.919 52.899 52.037 -0.094 0.000 0.692 256 A CB -0.092 18.871 19.000 -0.062 0.000 0.799 256 A HN 0.612 nan 8.150 nan 0.000 0.458 257 D N 0.000 120.397 120.400 -0.005 0.000 6.856 257 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 257 D CA 0.000 54.035 54.000 0.058 0.000 0.868 257 D CB 0.000 40.848 40.800 0.080 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683