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_J 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 0.000 174.696 174.700 -0.006 0.000 1.109 2 T CA 0.000 62.123 62.100 0.038 0.000 1.349 2 T CB 0.000 68.881 68.868 0.022 0.000 0.612 3 G N 2.768 111.529 108.800 -0.065 0.000 2.927 3 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.277 3 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.277 3 G C 0.668 175.518 174.900 -0.084 0.000 1.078 3 G CA 1.701 46.728 45.100 -0.121 0.000 0.761 3 G HN 1.036 nan 8.290 nan 0.000 0.670 4 V N 1.468 121.362 119.914 -0.034 0.000 2.585 4 V HA 0.431 4.551 4.120 -0.000 0.000 0.296 4 V C 0.615 176.706 176.094 -0.006 0.000 1.035 4 V CA 0.381 62.669 62.300 -0.019 0.000 1.084 4 V CB 1.082 32.914 31.823 0.016 0.000 0.953 4 V HN 0.778 nan 8.190 nan 0.000 0.483 5 S N 4.824 120.518 115.700 -0.010 0.000 2.536 5 S HA 0.793 5.263 4.470 -0.000 0.000 0.298 5 S C -0.959 173.652 174.600 0.018 0.000 1.083 5 S CA -0.945 57.259 58.200 0.005 0.000 0.995 5 S CB 2.252 65.453 63.200 0.002 0.000 1.058 5 S HN 0.694 nan 8.310 nan 0.000 0.488 6 Q N 0.879 120.698 119.800 0.031 0.000 2.421 6 Q HA 0.539 4.879 4.340 -0.000 0.000 0.280 6 Q C -1.479 174.559 176.000 0.062 0.000 1.085 6 Q CA -0.965 54.875 55.803 0.061 0.000 0.807 6 Q CB 2.137 30.912 28.738 0.061 0.000 1.405 6 Q HN 0.681 nan 8.270 nan 0.000 0.419 7 N N 1.827 120.585 118.700 0.097 0.000 2.430 7 N HA 0.451 5.191 4.740 -0.000 0.000 0.290 7 N C -2.753 172.836 175.510 0.131 0.000 1.063 7 N CA -1.173 51.928 53.050 0.084 0.000 0.883 7 N CB 2.432 40.956 38.487 0.062 0.000 1.465 7 N HN 0.321 nan 8.380 nan 0.000 0.493 8 P HA 0.449 nan 4.420 nan 0.000 0.301 8 P C 0.573 177.881 177.300 0.013 0.000 1.309 8 P CA -0.486 62.642 63.100 0.046 0.000 0.782 8 P CB 1.910 33.622 31.700 0.020 0.000 1.282 9 R N -0.992 119.525 120.500 0.027 0.000 2.148 9 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 9 R C 0.871 177.175 176.300 0.007 0.000 1.088 9 R CA 1.232 57.324 56.100 -0.013 0.000 0.985 9 R CB -0.350 29.908 30.300 -0.070 0.000 0.880 9 R HN 0.707 nan 8.270 nan 0.000 0.451 10 H N -1.629 117.384 119.070 -0.094 0.000 3.042 10 H HA 0.559 5.115 4.556 -0.000 0.000 0.346 10 H C -1.724 173.613 175.328 0.015 0.000 1.294 10 H CA -1.080 54.924 56.048 -0.072 0.000 1.141 10 H CB 1.791 31.553 29.762 -0.001 0.000 1.872 10 H HN -0.235 nan 8.280 nan 0.000 0.541 11 K N 1.726 122.034 120.400 -0.154 0.000 2.562 11 K HA 0.621 4.941 4.320 -0.000 0.000 0.267 11 K C -1.933 174.673 176.600 0.010 0.000 0.938 11 K CA -0.514 55.683 56.287 -0.150 0.000 0.840 11 K CB 1.712 34.242 32.500 0.050 0.000 1.390 11 K HN 0.695 nan 8.250 nan 0.000 0.428 12 I N 2.566 123.142 120.570 0.010 0.000 2.607 12 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 12 I C -0.838 175.318 176.117 0.064 0.000 1.129 12 I CA -0.810 60.533 61.300 0.071 0.000 1.042 12 I CB 2.405 40.466 38.000 0.102 0.000 1.242 12 I HN 0.801 nan 8.210 nan 0.000 0.421 13 T N 0.888 115.488 114.554 0.077 0.000 2.843 13 T HA 0.462 4.812 4.350 -0.000 0.000 0.302 13 T C -0.428 174.317 174.700 0.073 0.000 1.232 13 T CA -1.036 61.102 62.100 0.063 0.000 1.009 13 T CB 2.550 71.439 68.868 0.035 0.000 1.254 13 T HN 0.510 nan 8.240 nan 0.000 0.504 14 K N -0.356 120.080 120.400 0.060 0.000 2.462 14 K HA 0.297 4.617 4.320 -0.000 0.000 0.257 14 K C 1.318 177.944 176.600 0.044 0.000 1.062 14 K CA -0.692 55.628 56.287 0.056 0.000 0.923 14 K CB 0.323 32.848 32.500 0.041 0.000 1.210 14 K HN 0.427 nan 8.250 nan 0.000 0.502 15 R N -0.074 120.447 120.500 0.034 0.000 2.088 15 R HA -0.002 4.338 4.340 -0.000 0.000 0.195 15 R C 1.222 177.525 176.300 0.005 0.000 1.137 15 R CA 1.191 57.307 56.100 0.025 0.000 1.057 15 R CB -1.466 28.847 30.300 0.023 0.000 0.748 15 R HN 0.784 nan 8.270 nan 0.000 0.511 16 G N 3.449 112.246 108.800 -0.004 0.000 2.909 16 G HA2 0.003 3.963 3.960 -0.000 0.000 0.269 16 G HA3 0.003 3.963 3.960 -0.000 0.000 0.269 16 G C -0.111 174.773 174.900 -0.027 0.000 0.726 16 G CA 0.105 45.193 45.100 -0.021 0.000 2.082 16 G HN 0.112 nan 8.290 nan 0.000 0.588 17 Q N 0.235 120.015 119.800 -0.032 0.000 2.433 17 Q HA 0.296 4.636 4.340 -0.000 0.000 0.279 17 Q C -0.372 175.589 176.000 -0.066 0.000 1.105 17 Q CA -0.781 54.999 55.803 -0.039 0.000 0.815 17 Q CB 1.950 30.675 28.738 -0.021 0.000 1.403 17 Q HN 0.338 nan 8.270 nan 0.000 0.435 18 N N 0.030 118.684 118.700 -0.076 0.000 2.495 18 N HA 0.579 5.319 4.740 -0.000 0.000 0.280 18 N C -0.995 174.434 175.510 -0.136 0.000 1.168 18 N CA -0.239 52.745 53.050 -0.111 0.000 0.978 18 N CB 2.041 40.467 38.487 -0.101 0.000 1.191 18 N HN 0.278 nan 8.380 nan 0.000 0.497 19 V N 0.392 120.178 119.914 -0.213 0.000 2.966 19 V HA 0.347 4.467 4.120 -0.000 0.000 0.288 19 V C -1.504 174.295 176.094 -0.491 0.000 1.380 19 V CA -0.392 61.735 62.300 -0.289 0.000 0.966 19 V CB 1.998 33.656 31.823 -0.275 0.000 1.115 19 V HN 0.710 nan 8.190 nan 0.000 0.436 20 T N 7.168 121.456 114.554 -0.444 0.000 2.848 20 T HA 0.764 5.114 4.350 -0.000 0.000 0.285 20 T C -0.919 173.558 174.700 -0.373 0.000 0.995 20 T CA -0.134 61.684 62.100 -0.471 0.000 0.970 20 T CB 1.171 69.904 68.868 -0.226 0.000 0.976 20 T HN 0.477 nan 8.240 nan 0.000 0.441 21 F N 1.437 121.323 119.950 -0.108 0.000 2.461 21 F HA 0.831 5.358 4.527 -0.000 0.000 0.337 21 F C 0.695 176.534 175.800 0.064 0.000 1.079 21 F CA -1.698 56.286 58.000 -0.027 0.000 1.032 21 F CB 0.943 39.928 39.000 -0.026 0.000 1.327 21 F HN 0.366 nan 8.300 nan 0.000 0.491 22 R N -0.517 120.233 120.500 0.417 0.000 2.707 22 R HA 0.702 5.042 4.340 -0.000 0.000 0.272 22 R C -2.254 174.275 176.300 0.380 0.000 1.011 22 R CA -0.448 55.868 56.100 0.361 0.000 0.893 22 R CB 1.847 32.250 30.300 0.172 0.000 1.233 22 R HN 0.860 nan 8.270 nan 0.000 0.464 23 c N 2.777 121.575 118.600 0.330 0.000 2.505 23 c HA 0.499 5.069 4.570 -0.000 0.000 0.342 23 c C -1.569 172.590 174.090 0.114 0.000 1.121 23 c CA -0.569 55.837 56.329 0.128 0.000 1.306 23 c CB 0.867 43.303 42.510 -0.123 0.000 1.897 23 c HN 0.783 nan 8.230 nan 0.000 0.446 24 D N 8.211 128.653 120.400 0.069 0.000 2.454 24 D HA 0.307 4.947 4.640 -0.000 0.000 0.225 24 D C -2.165 174.138 176.300 0.004 0.000 1.081 24 D CA -0.563 53.476 54.000 0.065 0.000 0.864 24 D CB 1.955 42.782 40.800 0.045 0.000 1.040 24 D HN 0.480 nan 8.370 nan 0.000 0.517 25 P HA 0.287 nan 4.420 nan 0.000 0.281 25 P C 0.059 177.278 177.300 -0.135 0.000 1.281 25 P CA -0.706 62.357 63.100 -0.061 0.000 0.811 25 P CB 1.302 32.999 31.700 -0.005 0.000 1.154 26 I N 0.055 120.420 120.570 -0.343 0.000 2.668 26 I HA -0.012 4.158 4.170 -0.000 0.000 0.285 26 I C 1.524 177.490 176.117 -0.252 0.000 1.168 26 I CA 0.660 61.709 61.300 -0.417 0.000 1.424 26 I CB -0.661 36.858 38.000 -0.802 0.000 1.377 26 I HN 0.255 nan 8.210 nan 0.000 0.560 27 S N 5.437 121.073 115.700 -0.106 0.000 2.559 27 S HA -0.005 4.465 4.470 -0.000 0.000 0.282 27 S C 0.709 175.320 174.600 0.018 0.000 1.336 27 S CA 0.142 58.327 58.200 -0.026 0.000 1.037 27 S CB -0.013 63.182 63.200 -0.009 0.000 0.853 27 S HN 0.794 nan 8.310 nan 0.000 0.523 28 E N 0.243 120.466 120.200 0.039 0.000 2.868 28 E HA -0.214 4.136 4.350 -0.000 0.000 0.278 28 E C -0.513 176.164 176.600 0.127 0.000 1.009 28 E CA 0.663 57.088 56.400 0.041 0.000 0.856 28 E CB -2.206 27.537 29.700 0.071 0.000 1.428 28 E HN 0.765 nan 8.360 nan 0.000 0.423 29 H N -0.176 118.874 119.070 -0.033 0.000 2.476 29 H HA 0.197 4.753 4.556 0.000 0.000 0.328 29 H C 1.135 176.446 175.328 -0.028 0.000 1.073 29 H CA -0.803 55.240 56.048 -0.008 0.000 1.229 29 H CB 1.390 31.188 29.762 0.060 0.000 1.432 29 H HN -0.017 nan 8.280 nan 0.000 0.477 30 N N 2.803 121.508 118.700 0.009 0.000 2.148 30 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 30 N C 0.199 175.740 175.510 0.052 0.000 1.031 30 N CA 1.188 54.237 53.050 -0.001 0.000 0.848 30 N CB 0.500 38.965 38.487 -0.036 0.000 1.005 30 N HN 0.553 nan 8.380 nan 0.000 0.427 40 Y N 2.236 122.508 120.300 -0.046 0.000 2.509 40 Y HA 0.586 5.136 4.550 -0.000 0.000 0.341 40 Y C -1.004 174.681 175.900 -0.359 0.000 1.038 40 Y CA -0.262 57.777 58.100 -0.101 0.000 1.089 40 Y CB 2.013 40.432 38.460 -0.068 0.000 1.241 40 Y HN 0.502 nan 8.280 nan 0.000 0.468 41 W N 1.990 123.166 121.300 -0.207 0.000 2.632 41 W HA 0.616 5.276 4.660 -0.000 0.000 0.328 41 W C -1.497 174.734 176.519 -0.480 0.000 1.044 41 W CA -0.697 56.545 57.345 -0.172 0.000 1.225 41 W CB 1.236 30.641 29.460 -0.093 0.000 1.396 41 W HN 0.361 nan 8.180 nan 0.000 0.499 42 Y N 1.589 122.055 120.300 0.278 0.000 2.545 42 Y HA 0.572 5.122 4.550 -0.000 0.000 0.348 42 Y C 0.130 176.090 175.900 0.101 0.000 1.002 42 Y CA -1.677 56.520 58.100 0.161 0.000 1.039 42 Y CB 1.968 40.555 38.460 0.211 0.000 1.271 42 Y HN 0.331 nan 8.280 nan 0.000 0.467 43 R N 1.424 121.986 120.500 0.102 0.000 2.711 43 R HA 0.678 5.018 4.340 -0.000 0.000 0.284 43 R C -1.552 174.691 176.300 -0.095 0.000 0.968 43 R CA -1.003 54.969 56.100 -0.213 0.000 0.924 43 R CB 2.300 32.342 30.300 -0.430 0.000 1.162 43 R HN 0.797 nan 8.270 nan 0.000 0.465 44 Q N 2.188 121.890 119.800 -0.164 0.000 2.350 44 Q HA 0.207 4.547 4.340 -0.000 0.000 0.255 44 Q C -1.285 174.661 176.000 -0.091 0.000 0.951 44 Q CA -0.544 55.208 55.803 -0.086 0.000 0.751 44 Q CB 2.102 30.798 28.738 -0.069 0.000 1.296 44 Q HN 0.870 nan 8.270 nan 0.000 0.453 45 T N 0.483 115.005 114.554 -0.052 0.000 2.913 45 T HA 0.359 4.709 4.350 -0.000 0.000 0.297 45 T C 0.219 174.914 174.700 -0.009 0.000 1.029 45 T CA -0.768 61.320 62.100 -0.021 0.000 1.104 45 T CB 0.623 69.497 68.868 0.009 0.000 0.964 45 T HN 0.367 nan 8.240 nan 0.000 0.532 46 L N 3.189 124.416 121.223 0.008 0.000 2.433 46 L HA 0.450 4.790 4.340 -0.000 0.000 0.275 46 L C 1.410 178.296 176.870 0.027 0.000 1.128 46 L CA 1.436 56.286 54.840 0.017 0.000 0.875 46 L CB -0.149 41.933 42.059 0.038 0.000 1.171 46 L HN 1.192 nan 8.230 nan 0.000 0.463 47 G N 1.624 110.432 108.800 0.015 0.000 2.905 47 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.196 47 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.196 47 G C 0.316 175.220 174.900 0.006 0.000 1.044 47 G CA -0.580 44.530 45.100 0.017 0.000 0.778 47 G HN 0.428 nan 8.290 nan 0.000 0.474 48 Q N 0.951 120.753 119.800 0.003 0.000 2.169 48 Q HA 0.627 4.967 4.340 -0.000 0.000 0.234 48 Q C 0.783 176.773 176.000 -0.018 0.000 0.980 48 Q CA 0.037 55.840 55.803 -0.000 0.000 0.941 48 Q CB 0.435 29.180 28.738 0.012 0.000 1.199 48 Q HN 0.529 nan 8.270 nan 0.000 0.496 49 G N 0.575 109.365 108.800 -0.017 0.000 2.616 49 G HA2 0.422 4.382 3.960 -0.000 0.000 0.268 49 G HA3 0.422 4.382 3.960 -0.000 0.000 0.268 49 G C -2.346 172.540 174.900 -0.023 0.000 1.213 49 G CA -0.990 44.086 45.100 -0.040 0.000 0.926 49 G HN 0.313 nan 8.290 nan 0.000 0.523 50 P HA 0.166 nan 4.420 nan 0.000 0.267 50 P C -0.441 176.956 177.300 0.162 0.000 1.205 50 P CA 0.217 63.328 63.100 0.017 0.000 0.765 50 P CB 0.775 32.400 31.700 -0.126 0.000 0.828 51 E N 1.749 122.075 120.200 0.210 0.000 2.231 51 E HA 0.334 4.684 4.350 -0.000 0.000 0.277 51 E C -0.598 176.240 176.600 0.396 0.000 0.999 51 E CA -0.729 55.823 56.400 0.254 0.000 0.827 51 E CB 0.683 30.470 29.700 0.144 0.000 1.101 51 E HN 0.346 nan 8.360 nan 0.000 0.393 52 F N 2.822 122.907 119.950 0.225 0.000 2.443 52 F HA 0.181 4.708 4.527 0.000 0.000 0.353 52 F C -0.128 175.677 175.800 0.008 0.000 1.101 52 F CA 0.096 58.138 58.000 0.070 0.000 1.226 52 F CB 0.381 39.425 39.000 0.073 0.000 1.140 52 F HN 0.416 nan 8.300 nan 0.000 0.557 53 L N 2.279 122.999 121.223 -0.840 0.000 2.738 53 L HA 0.305 4.645 4.340 -0.000 0.000 0.178 53 L C 0.557 176.936 176.870 -0.819 0.000 1.281 53 L CA 0.265 54.771 54.840 -0.556 0.000 0.864 53 L CB 0.039 41.927 42.059 -0.286 0.000 1.224 53 L HN 0.624 nan 8.230 nan 0.000 0.520 54 T N -2.017 112.041 114.554 -0.826 0.000 2.838 54 T HA 0.448 4.798 4.350 -0.000 0.000 0.292 54 T C -2.162 172.389 174.700 -0.249 0.000 1.113 54 T CA -0.397 61.455 62.100 -0.414 0.000 1.008 54 T CB 1.643 70.431 68.868 -0.134 0.000 1.259 54 T HN 0.154 nan 8.240 nan 0.000 0.520 55 Y N 1.372 121.568 120.300 -0.173 0.000 2.401 55 Y HA 0.643 5.193 4.550 -0.000 0.000 0.330 55 Y C -2.277 173.415 175.900 -0.347 0.000 1.071 55 Y CA -1.200 56.773 58.100 -0.211 0.000 1.049 55 Y CB 1.122 39.597 38.460 0.026 0.000 1.239 55 Y HN 0.597 nan 8.280 nan 0.000 0.437 56 F N 4.325 124.081 119.950 -0.324 0.000 2.508 56 F HA 0.461 4.988 4.527 0.000 0.000 0.325 56 F C -0.306 175.222 175.800 -0.454 0.000 1.090 56 F CA -0.667 57.102 58.000 -0.385 0.000 0.945 56 F CB 2.249 41.156 39.000 -0.154 0.000 1.156 56 F HN 0.520 nan 8.300 nan 0.000 0.463 57 Q N 2.758 122.416 119.800 -0.236 0.000 2.333 57 Q HA 0.410 4.750 4.340 -0.000 0.000 0.267 57 Q C 0.134 176.118 176.000 -0.027 0.000 1.012 57 Q CA -0.283 55.456 55.803 -0.107 0.000 0.824 57 Q CB 1.201 29.852 28.738 -0.145 0.000 1.290 57 Q HN 0.846 nan 8.270 nan 0.000 0.449 58 N N 1.748 120.442 118.700 -0.010 0.000 1.613 58 N HA -0.391 4.349 4.740 -0.000 0.000 0.146 58 N C -0.360 175.138 175.510 -0.021 0.000 0.527 58 N CA 2.387 55.423 53.050 -0.023 0.000 1.174 58 N CB -0.572 37.898 38.487 -0.029 0.000 1.340 58 N HN 0.805 nan 8.380 nan 0.000 0.437 59 E N 0.008 120.202 120.200 -0.010 0.000 2.603 59 E HA 0.650 5.000 4.350 -0.000 0.000 0.211 59 E C -0.720 175.945 176.600 0.109 0.000 0.995 59 E CA 0.170 56.566 56.400 -0.006 0.000 0.990 59 E CB 0.892 30.559 29.700 -0.054 0.000 1.036 59 E HN 0.572 nan 8.360 nan 0.000 0.475 60 A N 0.740 123.634 122.820 0.122 0.000 2.342 60 A HA 0.561 4.880 4.320 -0.000 0.000 0.323 60 A C -0.461 177.082 177.584 -0.067 0.000 1.125 60 A CA -0.696 51.370 52.037 0.049 0.000 0.785 60 A CB 1.274 20.248 19.000 -0.044 0.000 1.221 60 A HN 0.154 nan 8.150 nan 0.000 0.463 67 E N 1.254 121.373 120.200 -0.135 0.000 2.312 67 E HA 0.651 5.001 4.350 -0.000 0.000 0.267 67 E C -1.436 175.255 176.600 0.151 0.000 0.894 67 E CA -0.638 55.803 56.400 0.068 0.000 0.773 67 E CB 1.998 31.823 29.700 0.209 0.000 1.241 67 E HN 0.177 nan 8.360 nan 0.000 0.432 68 K N 0.981 121.489 120.400 0.181 0.000 2.575 68 K HA 0.319 4.639 4.320 -0.000 0.000 0.255 68 K C -1.009 175.727 176.600 0.226 0.000 0.953 68 K CA -0.847 55.581 56.287 0.234 0.000 0.840 68 K CB 1.434 33.966 32.500 0.054 0.000 1.303 68 K HN 0.495 nan 8.250 nan 0.000 0.438 69 S N 1.721 117.618 115.700 0.328 0.000 2.655 69 S HA 0.265 4.735 4.470 -0.000 0.000 0.265 69 S C 0.624 175.316 174.600 0.154 0.000 1.240 69 S CA -0.737 57.604 58.200 0.236 0.000 0.986 69 S CB 1.163 64.562 63.200 0.331 0.000 0.985 69 S HN 0.672 nan 8.310 nan 0.000 0.562 70 R N -0.244 120.330 120.500 0.124 0.000 2.339 70 R HA 0.194 4.534 4.340 -0.000 0.000 0.199 70 R C 1.612 177.984 176.300 0.121 0.000 1.018 70 R CA 0.149 56.311 56.100 0.104 0.000 1.036 70 R CB -0.827 29.522 30.300 0.081 0.000 0.899 70 R HN 0.561 nan 8.270 nan 0.000 0.473 71 L N 0.247 121.552 121.223 0.136 0.000 2.156 71 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 71 L C 0.309 177.296 176.870 0.196 0.000 1.095 71 L CA 1.322 56.250 54.840 0.147 0.000 0.770 71 L CB -0.159 41.972 42.059 0.120 0.000 0.914 71 L HN 0.144 nan 8.230 nan 0.000 0.439 72 L N 0.992 122.316 121.223 0.167 0.000 2.536 72 L HA 0.034 4.374 4.340 -0.000 0.000 0.282 72 L C 0.951 177.988 176.870 0.279 0.000 1.147 72 L CA -0.097 54.892 54.840 0.249 0.000 0.936 72 L CB -0.329 41.807 42.059 0.128 0.000 1.279 72 L HN 0.179 nan 8.230 nan 0.000 0.461 73 S N 1.390 117.321 115.700 0.386 0.000 2.572 73 S HA -0.057 4.413 4.470 -0.000 0.000 0.267 73 S C 1.070 175.716 174.600 0.077 0.000 1.361 73 S CA -0.526 57.757 58.200 0.137 0.000 1.009 73 S CB 0.716 63.897 63.200 -0.033 0.000 0.888 73 S HN 0.628 nan 8.310 nan 0.000 0.553 74 D N 1.667 122.069 120.400 0.004 0.000 2.182 74 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 74 D C 2.085 178.346 176.300 -0.065 0.000 0.986 74 D CA 1.280 55.270 54.000 -0.015 0.000 0.847 74 D CB -0.103 40.682 40.800 -0.025 0.000 0.942 74 D HN 0.470 nan 8.370 nan 0.000 0.467 75 R N -0.556 119.843 120.500 -0.168 0.000 2.105 75 R HA -0.072 4.268 4.340 -0.000 0.000 0.239 75 R C 0.302 176.439 176.300 -0.272 0.000 1.135 75 R CA 0.495 56.432 56.100 -0.273 0.000 0.967 75 R CB -0.248 29.802 30.300 -0.417 0.000 0.861 75 R HN 0.133 nan 8.270 nan 0.000 0.442 76 F N 0.417 120.333 119.950 -0.056 0.000 2.429 76 F HA 0.123 4.650 4.527 -0.000 0.000 0.348 76 F C 0.632 176.378 175.800 -0.089 0.000 1.109 76 F CA -0.464 57.483 58.000 -0.088 0.000 1.232 76 F CB 1.149 40.114 39.000 -0.059 0.000 1.157 76 F HN -0.116 nan 8.300 nan 0.000 0.564 77 S N 1.558 117.307 115.700 0.081 0.000 2.680 77 S HA 0.787 5.257 4.470 -0.000 0.000 0.262 77 S C -0.856 173.722 174.600 -0.036 0.000 1.138 77 S CA -0.901 57.309 58.200 0.016 0.000 1.072 77 S CB 0.762 63.960 63.200 -0.003 0.000 1.097 77 S HN 0.899 nan 8.310 nan 0.000 0.468 78 A N 2.315 125.128 122.820 -0.011 0.000 2.322 78 A HA 0.835 5.155 4.320 -0.000 0.000 0.269 78 A C 0.195 177.907 177.584 0.215 0.000 1.094 78 A CA -0.423 51.636 52.037 0.036 0.000 0.807 78 A CB 0.732 19.832 19.000 0.166 0.000 1.047 78 A HN 0.951 nan 8.150 nan 0.000 0.487 79 E N -0.056 120.221 120.200 0.128 0.000 2.363 79 E HA 0.510 4.860 4.350 -0.000 0.000 0.281 79 E C -1.302 175.145 176.600 -0.255 0.000 0.953 79 E CA -0.562 55.871 56.400 0.054 0.000 0.778 79 E CB 1.510 31.228 29.700 0.030 0.000 1.220 79 E HN 0.627 nan 8.360 nan 0.000 0.431 80 R N 4.708 124.973 120.500 -0.391 0.000 2.850 80 R HA 0.313 4.653 4.340 -0.000 0.000 0.266 80 R C -2.683 173.391 176.300 -0.377 0.000 1.782 80 R CA -1.551 54.202 56.100 -0.578 0.000 1.310 80 R CB 1.159 30.836 30.300 -1.038 0.000 1.337 80 R HN 0.319 nan 8.270 nan 0.000 0.546 84 G N 2.344 110.972 108.800 -0.286 0.000 2.225 84 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 84 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 84 G C 0.372 175.154 174.900 -0.197 0.000 1.060 84 G CA 1.008 45.981 45.100 -0.213 0.000 0.833 84 G HN 0.481 nan 8.290 nan 0.000 0.498 85 S N -0.854 114.669 115.700 -0.296 0.000 3.600 85 S HA 0.683 5.153 4.470 -0.000 0.000 0.179 85 S C 0.824 175.344 174.600 -0.133 0.000 0.816 85 S CA 0.473 58.577 58.200 -0.160 0.000 0.916 85 S CB 0.163 63.326 63.200 -0.062 0.000 1.164 85 S HN 1.393 nan 8.310 nan 0.000 0.709 86 F N 2.145 122.063 119.950 -0.053 0.000 2.370 86 F HA 0.859 5.386 4.527 0.000 0.000 0.324 86 F C 0.081 175.848 175.800 -0.056 0.000 1.116 86 F CA -0.749 57.228 58.000 -0.037 0.000 1.123 86 F CB 1.004 39.997 39.000 -0.011 0.000 1.238 86 F HN 0.344 nan 8.300 nan 0.000 0.536 87 S N 0.099 115.944 115.700 0.243 0.000 2.536 87 S HA 0.631 5.101 4.470 -0.000 0.000 0.287 87 S C -0.904 173.937 174.600 0.402 0.000 1.101 87 S CA -0.543 57.769 58.200 0.186 0.000 0.950 87 S CB 1.207 64.511 63.200 0.173 0.000 1.056 87 S HN 1.038 nan 8.310 nan 0.000 0.481 88 T N 2.407 117.096 114.554 0.224 0.000 2.771 88 T HA 0.652 5.002 4.350 -0.000 0.000 0.281 88 T C -0.798 173.841 174.700 -0.102 0.000 0.982 88 T CA -0.746 61.425 62.100 0.119 0.000 0.978 88 T CB 1.140 70.060 68.868 0.086 0.000 0.930 88 T HN 0.396 nan 8.240 nan 0.000 0.447 89 L N 2.507 123.549 121.223 -0.302 0.000 2.298 89 L HA 0.584 4.924 4.340 -0.000 0.000 0.284 89 L C -0.224 176.385 176.870 -0.434 0.000 1.013 89 L CA -0.543 53.961 54.840 -0.559 0.000 0.824 89 L CB 1.034 42.387 42.059 -1.176 0.000 1.221 89 L HN 0.920 nan 8.230 nan 0.000 0.418 90 E N 5.395 125.414 120.200 -0.303 0.000 2.183 90 E HA 0.516 4.866 4.350 -0.000 0.000 0.271 90 E C -1.376 175.110 176.600 -0.190 0.000 0.919 90 E CA -0.670 55.559 56.400 -0.284 0.000 0.781 90 E CB 1.423 31.015 29.700 -0.181 0.000 1.140 90 E HN 0.673 nan 8.360 nan 0.000 0.402 91 I N 3.927 124.347 120.570 -0.250 0.000 2.404 91 I HA 0.161 4.331 4.170 -0.000 0.000 0.293 91 I C 0.721 176.715 176.117 -0.205 0.000 0.992 91 I CA -0.563 60.626 61.300 -0.185 0.000 1.149 91 I CB 1.878 39.788 38.000 -0.151 0.000 1.315 91 I HN 0.607 nan 8.210 nan 0.000 0.446 92 Q N 4.371 124.044 119.800 -0.212 0.000 2.042 92 Q HA 0.182 4.522 4.340 -0.000 0.000 0.194 92 Q C 0.448 176.365 176.000 -0.138 0.000 0.978 92 Q CA 1.442 57.150 55.803 -0.159 0.000 0.828 92 Q CB 0.400 29.053 28.738 -0.142 0.000 0.901 92 Q HN 0.458 nan 8.270 nan 0.000 0.461 93 R N 1.183 121.593 120.500 -0.149 0.000 2.335 93 R HA 0.289 4.629 4.340 -0.000 0.000 0.302 93 R C -1.088 175.148 176.300 -0.107 0.000 1.147 93 R CA -0.076 55.959 56.100 -0.107 0.000 1.111 93 R CB 1.027 31.274 30.300 -0.088 0.000 1.122 93 R HN 0.294 nan 8.270 nan 0.000 0.557 94 T N 0.104 114.610 114.554 -0.080 0.000 2.934 94 T HA 0.081 4.431 4.350 -0.000 0.000 0.306 94 T C 0.259 174.952 174.700 -0.012 0.000 1.042 94 T CA -0.226 61.847 62.100 -0.046 0.000 1.145 94 T CB 1.118 69.979 68.868 -0.012 0.000 0.982 94 T HN 0.410 nan 8.240 nan 0.000 0.544 95 E N 1.456 121.663 120.200 0.013 0.000 2.281 95 E HA 0.194 4.544 4.350 -0.000 0.000 0.262 95 E C 0.988 177.640 176.600 0.086 0.000 0.933 95 E CA -0.952 55.472 56.400 0.039 0.000 0.809 95 E CB 1.468 31.184 29.700 0.026 0.000 1.242 95 E HN 0.644 nan 8.360 nan 0.000 0.418 96 Q N 0.486 120.339 119.800 0.088 0.000 2.226 96 Q HA -0.094 4.246 4.340 -0.000 0.000 0.204 96 Q C 1.713 177.789 176.000 0.127 0.000 0.975 96 Q CA 1.312 57.182 55.803 0.112 0.000 0.866 96 Q CB -0.083 28.716 28.738 0.102 0.000 0.915 96 Q HN 0.755 nan 8.270 nan 0.000 0.440 97 G N 0.868 109.739 108.800 0.120 0.000 2.650 97 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.214 97 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.214 97 G C 0.728 175.741 174.900 0.187 0.000 1.136 97 G CA 0.301 45.481 45.100 0.134 0.000 0.789 97 G HN 0.212 nan 8.290 nan 0.000 0.536 98 D N 0.826 121.362 120.400 0.228 0.000 2.317 98 D HA 0.010 4.650 4.640 -0.000 0.000 0.211 98 D C 1.260 177.777 176.300 0.362 0.000 0.966 98 D CA 0.239 54.462 54.000 0.372 0.000 0.876 98 D CB -0.057 40.969 40.800 0.377 0.000 0.927 98 D HN 0.089 nan 8.370 nan 0.000 0.519 99 S N 0.773 116.620 115.700 0.244 0.000 2.670 99 S HA 0.362 4.832 4.470 -0.000 0.000 0.308 99 S C 0.351 175.030 174.600 0.132 0.000 1.232 99 S CA -0.029 58.291 58.200 0.201 0.000 1.126 99 S CB 0.300 63.593 63.200 0.155 0.000 0.897 99 S HN 0.371 nan 8.310 nan 0.000 0.508 100 A N 3.232 126.115 122.820 0.105 0.000 2.515 100 A HA 0.663 4.983 4.320 -0.000 0.000 0.292 100 A C -1.103 176.400 177.584 -0.134 0.000 1.065 100 A CA -0.953 51.035 52.037 -0.081 0.000 0.641 100 A CB 0.611 19.466 19.000 -0.242 0.000 1.306 100 A HN 0.609 nan 8.150 nan 0.000 0.441 101 M N 0.998 120.481 119.600 -0.195 0.000 2.120 101 M HA 0.587 5.067 4.480 -0.000 0.000 0.354 101 M C -1.843 174.316 176.300 -0.235 0.000 1.287 101 M CA 0.050 55.257 55.300 -0.155 0.000 1.103 101 M CB -0.370 32.160 32.600 -0.116 0.000 1.623 101 M HN 0.429 nan 8.290 nan 0.000 0.471 102 Y N 6.330 126.588 120.300 -0.069 0.000 2.595 102 Y HA 0.437 4.987 4.550 0.000 0.000 0.336 102 Y C -0.548 175.432 175.900 0.132 0.000 0.996 102 Y CA -0.331 57.786 58.100 0.030 0.000 1.260 102 Y CB 0.265 38.664 38.460 -0.101 0.000 1.108 102 Y HN 0.593 nan 8.280 nan 0.000 0.509 103 L N 2.623 124.019 121.223 0.287 0.000 2.439 103 L HA 0.475 4.815 4.340 -0.000 0.000 0.261 103 L C -0.164 176.869 176.870 0.272 0.000 1.153 103 L CA -0.645 54.368 54.840 0.289 0.000 0.808 103 L CB 1.060 43.325 42.059 0.343 0.000 1.126 103 L HN 0.609 nan 8.230 nan 0.000 0.460 104 c N 2.414 121.037 118.600 0.038 0.000 2.599 104 c HA 0.836 5.406 4.570 -0.000 0.000 0.354 104 c C -0.107 173.821 174.090 -0.270 0.000 1.092 104 c CA -0.429 55.678 56.329 -0.369 0.000 1.280 104 c CB 0.083 42.030 42.510 -0.938 0.000 1.829 104 c HN 0.895 nan 8.230 nan 0.000 0.454 105 A N 4.405 127.023 122.820 -0.336 0.000 2.346 105 A HA 1.015 5.335 4.320 -0.000 0.000 0.313 105 A C -0.102 177.428 177.584 -0.091 0.000 1.140 105 A CA 0.060 51.833 52.037 -0.439 0.000 0.826 105 A CB 1.609 19.809 19.000 -1.334 0.000 1.332 105 A HN 1.898 nan 8.150 nan 0.000 0.457 106 S N -0.220 115.511 115.700 0.052 0.000 2.651 106 S HA 0.850 5.320 4.470 -0.000 0.000 0.279 106 S C -0.794 173.951 174.600 0.242 0.000 1.148 106 S CA -0.912 57.443 58.200 0.258 0.000 0.837 106 S CB 1.580 65.023 63.200 0.406 0.000 1.138 106 S HN 0.776 nan 8.310 nan 0.000 0.478 107 R N -0.138 120.438 120.500 0.127 0.000 2.750 107 R HA 0.434 4.774 4.340 -0.000 0.000 0.281 107 R C -1.266 174.753 176.300 -0.468 0.000 0.972 107 R CA -0.795 55.259 56.100 -0.077 0.000 0.912 107 R CB 1.754 32.084 30.300 0.049 0.000 1.187 107 R HN 0.763 nan 8.270 nan 0.000 0.464 108 Y N 1.894 121.833 120.300 -0.602 0.000 2.459 108 Y HA -0.037 4.513 4.550 -0.000 0.000 0.349 108 Y C 0.828 176.636 175.900 -0.153 0.000 1.266 108 Y CA 0.117 57.953 58.100 -0.441 0.000 1.483 108 Y CB 0.679 39.044 38.460 -0.158 0.000 1.362 108 Y HN 0.506 nan 8.280 nan 0.000 0.628 109 R N 2.091 122.035 120.500 -0.926 0.000 4.306 109 R HA 0.231 4.571 4.340 -0.000 0.000 0.266 109 R C -1.118 174.911 176.300 -0.452 0.000 1.624 109 R CA -0.105 55.656 56.100 -0.566 0.000 1.487 109 R CB -0.004 30.025 30.300 -0.452 0.000 1.441 109 R HN 0.661 nan 8.270 nan 0.000 0.750 110 D N 0.239 120.566 120.400 -0.121 0.000 3.018 110 D HA 0.002 4.642 4.640 -0.000 0.000 0.198 110 D C 0.332 176.657 176.300 0.042 0.000 1.474 110 D CA 0.354 54.383 54.000 0.049 0.000 1.429 110 D CB 0.230 41.164 40.800 0.224 0.000 1.289 110 D HN 0.170 nan 8.370 nan 0.000 0.310 111 D N 0.386 120.811 120.400 0.041 0.000 2.320 111 D HA -0.016 4.624 4.640 -0.000 0.000 0.228 111 D C 1.998 178.298 176.300 0.001 0.000 0.978 111 D CA 1.574 55.622 54.000 0.081 0.000 0.905 111 D CB -0.165 40.599 40.800 -0.059 0.000 1.051 111 D HN 0.157 nan 8.370 nan 0.000 0.471 112 S N 0.104 115.751 115.700 -0.088 0.000 2.288 112 S HA -0.015 4.455 4.470 -0.000 0.000 0.198 112 S C 1.025 175.582 174.600 -0.071 0.000 1.021 112 S CA -0.076 58.106 58.200 -0.029 0.000 0.973 112 S CB -1.242 62.002 63.200 0.073 0.000 0.946 112 S HN 0.320 nan 8.310 nan 0.000 0.470 113 Y N 2.137 122.448 120.300 0.019 0.000 2.554 113 Y HA 0.322 4.872 4.550 0.000 0.000 0.353 113 Y C 0.619 176.503 175.900 -0.027 0.000 1.269 113 Y CA -0.774 57.321 58.100 -0.007 0.000 1.494 113 Y CB -0.359 38.089 38.460 -0.020 0.000 1.365 113 Y HN 0.258 nan 8.280 nan 0.000 0.664 114 N N 1.776 120.560 118.700 0.140 0.000 2.971 114 N HA -0.039 4.701 4.740 -0.000 0.000 0.294 114 N C -1.125 174.363 175.510 -0.036 0.000 1.210 114 N CA 0.105 53.160 53.050 0.008 0.000 1.157 114 N CB -0.738 37.740 38.487 -0.015 0.000 1.450 114 N HN 0.763 nan 8.380 nan 0.000 0.527 115 E N 1.891 122.009 120.200 -0.138 0.000 2.028 115 E HA 0.107 4.457 4.350 -0.000 0.000 0.266 115 E C -0.691 175.602 176.600 -0.511 0.000 0.962 115 E CA -0.488 55.736 56.400 -0.292 0.000 0.784 115 E CB 0.427 29.904 29.700 -0.372 0.000 1.114 115 E HN 0.426 nan 8.360 nan 0.000 0.414 116 Q N 3.303 122.857 119.800 -0.411 0.000 2.279 116 Q HA 0.228 4.568 4.340 -0.000 0.000 0.256 116 Q C -0.868 174.900 176.000 -0.387 0.000 0.937 116 Q CA -0.185 55.382 55.803 -0.392 0.000 0.933 116 Q CB 0.993 29.495 28.738 -0.392 0.000 1.189 116 Q HN 0.430 nan 8.270 nan 0.000 0.417 117 F N 2.651 122.576 119.950 -0.042 0.000 2.361 117 F HA 0.350 4.877 4.527 0.000 0.000 0.364 117 F C -0.222 175.569 175.800 -0.015 0.000 1.117 117 F CA -0.619 57.425 58.000 0.073 0.000 1.071 117 F CB 0.436 39.522 39.000 0.143 0.000 1.188 117 F HN 0.428 nan 8.300 nan 0.000 0.464 118 F N 1.141 121.176 119.950 0.141 0.000 2.370 118 F HA 0.659 5.186 4.527 -0.000 0.000 0.319 118 F C 1.069 176.904 175.800 0.059 0.000 1.129 118 F CA -0.437 57.598 58.000 0.059 0.000 1.109 118 F CB 0.725 39.713 39.000 -0.019 0.000 1.262 118 F HN 0.478 nan 8.300 nan 0.000 0.534 119 G N 0.262 109.186 108.800 0.206 0.000 2.753 119 G HA2 0.443 4.403 3.960 -0.000 0.000 0.285 119 G HA3 0.443 4.403 3.960 -0.000 0.000 0.285 119 G C -2.075 172.887 174.900 0.103 0.000 1.344 119 G CA -1.032 44.133 45.100 0.110 0.000 1.050 119 G HN 0.410 nan 8.290 nan 0.000 0.532 120 P HA 0.129 nan 4.420 nan 0.000 0.220 120 P C 0.829 178.139 177.300 0.017 0.000 1.152 120 P CA 1.379 64.499 63.100 0.034 0.000 0.812 120 P CB 0.188 31.899 31.700 0.019 0.000 0.792 121 G N -0.368 108.445 108.800 0.023 0.000 3.190 121 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 121 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 121 G C -0.481 174.382 174.900 -0.061 0.000 1.033 121 G CA -0.651 44.455 45.100 0.011 0.000 0.797 121 G HN 0.167 nan 8.290 nan 0.000 0.567 122 T N 2.058 116.547 114.554 -0.108 0.000 2.851 122 T HA 0.472 4.822 4.350 -0.000 0.000 0.298 122 T C 0.832 175.379 174.700 -0.255 0.000 0.977 122 T CA 0.110 62.055 62.100 -0.259 0.000 1.126 122 T CB 0.957 69.460 68.868 -0.607 0.000 0.916 122 T HN 0.717 nan 8.240 nan 0.000 0.529 123 R N 3.352 123.721 120.500 -0.218 0.000 2.233 123 R HA 0.453 4.793 4.340 -0.000 0.000 0.334 123 R C -1.122 175.142 176.300 -0.059 0.000 1.037 123 R CA -0.713 55.270 56.100 -0.195 0.000 0.920 123 R CB -0.281 29.741 30.300 -0.463 0.000 1.137 123 R HN 0.443 nan 8.270 nan 0.000 0.492 124 L N 3.305 124.568 121.223 0.068 0.000 2.334 124 L HA 0.598 4.938 4.340 -0.000 0.000 0.277 124 L C -0.900 176.057 176.870 0.145 0.000 1.075 124 L CA 0.442 55.395 54.840 0.188 0.000 0.804 124 L CB 1.917 44.221 42.059 0.408 0.000 1.174 124 L HN 0.751 nan 8.230 nan 0.000 0.438 125 T N 3.884 118.515 114.554 0.129 0.000 3.066 125 T HA 0.423 4.773 4.350 -0.000 0.000 0.318 125 T C -0.732 174.043 174.700 0.125 0.000 0.979 125 T CA -0.512 61.651 62.100 0.105 0.000 1.025 125 T CB 0.972 69.862 68.868 0.037 0.000 1.002 125 T HN 0.286 nan 8.240 nan 0.000 0.453 126 V N 4.895 124.895 119.914 0.143 0.000 2.465 126 V HA 0.557 4.677 4.120 -0.000 0.000 0.279 126 V C -0.064 176.116 176.094 0.144 0.000 1.045 126 V CA -0.667 61.711 62.300 0.131 0.000 0.938 126 V CB 1.149 33.046 31.823 0.123 0.000 0.986 126 V HN 0.726 nan 8.190 nan 0.000 0.467 127 L N 3.144 124.451 121.223 0.139 0.000 2.341 127 L HA 0.516 4.856 4.340 -0.000 0.000 0.267 127 L C 0.957 177.898 176.870 0.118 0.000 1.009 127 L CA -0.775 54.162 54.840 0.161 0.000 0.819 127 L CB 2.122 44.301 42.059 0.200 0.000 1.323 127 L HN 0.544 nan 8.230 nan 0.000 0.425 128 E N 0.870 121.137 120.200 0.112 0.000 2.021 128 E HA -0.171 4.179 4.350 -0.000 0.000 0.200 128 E C -0.129 176.510 176.600 0.066 0.000 1.015 128 E CA 1.582 58.028 56.400 0.076 0.000 0.824 128 E CB -0.059 29.681 29.700 0.066 0.000 0.762 128 E HN 0.718 nan 8.360 nan 0.000 0.454 129 D N -1.639 118.804 120.400 0.073 0.000 2.559 129 D HA 0.104 4.744 4.640 -0.000 0.000 0.250 129 D C 0.339 176.698 176.300 0.098 0.000 1.135 129 D CA -0.603 53.434 54.000 0.061 0.000 0.955 129 D CB 0.939 41.750 40.800 0.019 0.000 1.442 129 D HN 0.057 nan 8.370 nan 0.000 0.471 130 L N 0.280 121.568 121.223 0.108 0.000 2.554 130 L HA -0.004 4.336 4.340 -0.000 0.000 0.226 130 L C 2.382 179.403 176.870 0.253 0.000 1.137 130 L CA 0.353 55.320 54.840 0.212 0.000 0.863 130 L CB -0.353 41.881 42.059 0.291 0.000 0.985 130 L HN 0.513 nan 8.230 nan 0.000 0.451 131 K N -0.306 120.131 120.400 0.062 0.000 2.360 131 K HA -0.173 4.147 4.320 -0.000 0.000 0.201 131 K C 1.241 177.803 176.600 -0.063 0.000 1.046 131 K CA 1.391 57.668 56.287 -0.016 0.000 0.940 131 K CB -0.166 32.277 32.500 -0.096 0.000 0.748 131 K HN 0.270 nan 8.250 nan 0.000 0.465 132 N N 0.980 119.689 118.700 0.015 0.000 2.409 132 N HA -0.026 4.714 4.740 -0.000 0.000 0.179 132 N C -0.103 175.445 175.510 0.064 0.000 1.032 132 N CA 0.473 53.540 53.050 0.030 0.000 0.898 132 N CB 0.039 38.619 38.487 0.156 0.000 0.971 132 N HN -0.007 nan 8.380 nan 0.000 0.441 133 V N 2.738 122.713 119.914 0.102 0.000 2.421 133 V HA 0.061 4.181 4.120 -0.000 0.000 0.271 133 V C -0.275 175.777 176.094 -0.069 0.000 1.031 133 V CA 0.203 62.620 62.300 0.195 0.000 1.032 133 V CB -0.920 31.028 31.823 0.209 0.000 1.009 133 V HN -0.054 nan 8.190 nan 0.000 0.477 134 F N 7.204 127.325 119.950 0.285 0.000 2.522 134 F HA 0.634 5.161 4.527 -0.000 0.000 0.324 134 F C -1.805 173.868 175.800 -0.211 0.000 1.077 134 F CA -2.471 55.582 58.000 0.088 0.000 0.944 134 F CB 2.151 41.221 39.000 0.117 0.000 1.175 134 F HN 0.300 nan 8.300 nan 0.000 0.468 135 P HA 0.317 nan 4.420 nan 0.000 0.289 135 P C -2.861 174.198 177.300 -0.402 0.000 1.299 135 P CA -1.702 60.945 63.100 -0.756 0.000 0.766 135 P CB 0.543 32.023 31.700 -0.366 0.000 1.226 136 P HA 0.391 nan 4.420 nan 0.000 0.287 136 P C -1.005 176.220 177.300 -0.126 0.000 1.279 136 P CA -0.492 62.499 63.100 -0.182 0.000 0.867 136 P CB 1.081 32.560 31.700 -0.370 0.000 1.127 137 E N 0.258 120.427 120.200 -0.052 0.000 2.155 137 E HA 0.429 4.779 4.350 -0.000 0.000 0.264 137 E C -0.880 175.689 176.600 -0.052 0.000 0.886 137 E CA -0.952 55.417 56.400 -0.052 0.000 0.752 137 E CB 1.807 31.492 29.700 -0.025 0.000 1.133 137 E HN 0.100 nan 8.360 nan 0.000 0.414 138 V N 2.012 121.875 119.914 -0.085 0.000 2.483 138 V HA 0.770 4.890 4.120 -0.000 0.000 0.295 138 V C -0.143 175.885 176.094 -0.110 0.000 1.035 138 V CA -0.487 61.754 62.300 -0.100 0.000 0.896 138 V CB 1.432 33.169 31.823 -0.143 0.000 0.986 138 V HN 0.808 nan 8.190 nan 0.000 0.447 139 A N 3.814 126.554 122.820 -0.133 0.000 2.515 139 A HA 0.860 5.180 4.320 -0.000 0.000 0.298 139 A C -1.324 176.043 177.584 -0.361 0.000 1.059 139 A CA -0.577 51.306 52.037 -0.255 0.000 0.698 139 A CB 2.163 20.972 19.000 -0.319 0.000 1.289 139 A HN 0.898 nan 8.150 nan 0.000 0.404 140 V N 1.504 121.172 119.914 -0.410 0.000 2.769 140 V HA 0.856 4.976 4.120 -0.000 0.000 0.312 140 V C -1.727 174.099 176.094 -0.447 0.000 1.061 140 V CA -0.836 61.302 62.300 -0.270 0.000 0.931 140 V CB 1.531 33.342 31.823 -0.019 0.000 1.010 140 V HN 0.710 nan 8.190 nan 0.000 0.433 141 F N 3.600 123.578 119.950 0.047 0.000 2.467 141 F HA 0.534 5.061 4.527 0.000 0.000 0.336 141 F C 0.580 176.344 175.800 -0.061 0.000 1.123 141 F CA -0.610 57.395 58.000 0.008 0.000 0.964 141 F CB 1.413 40.411 39.000 -0.003 0.000 1.136 141 F HN 0.491 nan 8.300 nan 0.000 0.447 142 E N 4.460 124.711 120.200 0.085 0.000 2.436 142 E HA 0.068 4.418 4.350 -0.000 0.000 0.262 142 E C -2.027 174.440 176.600 -0.222 0.000 1.063 142 E CA -1.390 54.946 56.400 -0.107 0.000 0.944 142 E CB 0.141 29.903 29.700 0.104 0.000 0.950 142 E HN 0.267 nan 8.360 nan 0.000 0.444 143 P HA -0.014 nan 4.420 nan 0.000 0.274 143 P C -0.571 176.589 177.300 -0.234 0.000 1.256 143 P CA -0.345 62.498 63.100 -0.429 0.000 0.795 143 P CB 0.893 32.181 31.700 -0.688 0.000 1.038 144 S N -0.056 115.553 115.700 -0.153 0.000 2.584 144 S HA 0.074 4.544 4.470 -0.000 0.000 0.273 144 S C 1.253 175.835 174.600 -0.029 0.000 1.311 144 S CA -0.463 57.698 58.200 -0.065 0.000 1.034 144 S CB 0.063 63.229 63.200 -0.057 0.000 0.939 144 S HN 0.276 nan 8.310 nan 0.000 0.513 145 E N 2.960 123.172 120.200 0.020 0.000 2.152 145 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 145 E C 2.160 178.787 176.600 0.044 0.000 0.983 145 E CA 1.189 57.620 56.400 0.052 0.000 0.818 145 E CB -0.581 29.159 29.700 0.065 0.000 0.758 145 E HN 0.719 nan 8.360 nan 0.000 0.467 146 A N 1.652 124.489 122.820 0.029 0.000 1.877 146 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 146 A C 2.159 179.774 177.584 0.052 0.000 1.186 146 A CA 1.650 53.712 52.037 0.042 0.000 0.620 146 A CB -0.487 18.527 19.000 0.022 0.000 0.822 146 A HN 0.243 nan 8.150 nan 0.000 0.443 147 E N -0.179 120.022 120.200 0.002 0.000 2.085 147 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 147 E C 1.950 178.566 176.600 0.027 0.000 0.994 147 E CA 1.360 57.749 56.400 -0.017 0.000 0.801 147 E CB -0.224 29.432 29.700 -0.074 0.000 0.743 147 E HN 0.676 nan 8.360 nan 0.000 0.453 148 I N 1.046 121.632 120.570 0.026 0.000 2.099 148 I HA -0.308 3.862 4.170 -0.000 0.000 0.239 148 I C 2.690 178.854 176.117 0.078 0.000 1.066 148 I CA 1.700 63.034 61.300 0.057 0.000 1.324 148 I CB -0.398 37.655 38.000 0.088 0.000 1.037 148 I HN 0.176 nan 8.210 nan 0.000 0.401 149 S N -0.937 114.812 115.700 0.081 0.000 2.481 149 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 149 S C 1.895 176.538 174.600 0.071 0.000 0.996 149 S CA 0.678 58.919 58.200 0.068 0.000 0.942 149 S CB -0.425 62.808 63.200 0.056 0.000 0.768 149 S HN 0.495 nan 8.310 nan 0.000 0.520 150 H N 2.417 121.491 119.070 0.006 0.000 2.297 150 H HA 0.067 4.623 4.556 -0.000 0.000 0.317 150 H C 2.318 177.646 175.328 -0.001 0.000 1.062 150 H CA 2.280 58.328 56.048 0.000 0.000 1.431 150 H CB -0.587 29.172 29.762 -0.006 0.000 1.452 150 H HN 0.581 nan 8.280 nan 0.000 0.565 151 T N -0.870 113.840 114.554 0.260 0.000 3.113 151 T HA -0.005 4.345 4.350 -0.000 0.000 0.256 151 T C 0.479 175.228 174.700 0.082 0.000 1.131 151 T CA 0.383 62.580 62.100 0.161 0.000 1.074 151 T CB 0.024 68.923 68.868 0.051 0.000 0.944 151 T HN 0.333 nan 8.240 nan 0.000 0.516 152 Q N 0.430 120.274 119.800 0.074 0.000 2.481 152 Q HA -0.139 4.201 4.340 -0.000 0.000 0.272 152 Q C -0.438 175.593 176.000 0.052 0.000 1.157 152 Q CA 1.176 57.015 55.803 0.060 0.000 0.935 152 Q CB -1.859 26.910 28.738 0.050 0.000 1.338 152 Q HN 0.733 nan 8.270 nan 0.000 0.494 153 K N -0.977 119.443 120.400 0.034 0.000 2.399 153 K HA 0.875 5.195 4.320 -0.000 0.000 0.260 153 K C -0.868 175.713 176.600 -0.032 0.000 1.049 153 K CA -0.426 55.864 56.287 0.005 0.000 0.890 153 K CB 2.046 34.531 32.500 -0.025 0.000 1.430 153 K HN 0.039 nan 8.250 nan 0.000 0.459 154 A N 1.006 123.773 122.820 -0.088 0.000 2.446 154 A HA 0.409 4.729 4.320 -0.000 0.000 0.282 154 A C -1.117 176.290 177.584 -0.296 0.000 1.102 154 A CA -0.619 51.281 52.037 -0.229 0.000 0.737 154 A CB 0.986 19.813 19.000 -0.288 0.000 1.212 154 A HN 0.478 nan 8.150 nan 0.000 0.434 155 T N 3.812 118.190 114.554 -0.293 0.000 2.762 155 T HA 0.460 4.810 4.350 -0.000 0.000 0.303 155 T C 0.005 174.504 174.700 -0.334 0.000 0.977 155 T CA -0.059 61.874 62.100 -0.279 0.000 0.961 155 T CB -0.150 68.603 68.868 -0.193 0.000 0.944 155 T HN 0.396 nan 8.240 nan 0.000 0.481 156 L N 3.813 124.789 121.223 -0.412 0.000 2.395 156 L HA 0.534 4.875 4.340 -0.000 0.000 0.269 156 L C 0.110 176.894 176.870 -0.144 0.000 1.133 156 L CA -0.066 54.565 54.840 -0.349 0.000 0.812 156 L CB 0.912 42.694 42.059 -0.460 0.000 1.125 156 L HN 0.347 nan 8.230 nan 0.000 0.452 157 V N 0.755 120.727 119.914 0.096 0.000 2.876 157 V HA 0.496 4.616 4.120 -0.000 0.000 0.312 157 V C -0.942 175.432 176.094 0.468 0.000 1.085 157 V CA -0.738 61.717 62.300 0.257 0.000 0.945 157 V CB 2.169 34.081 31.823 0.147 0.000 1.017 157 V HN 0.851 nan 8.190 nan 0.000 0.428 158 c N 5.266 124.139 118.600 0.454 0.000 2.431 158 c HA 0.747 5.317 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 56.027 56.329 0.280 0.000 1.398 158 c CB 0.160 42.660 42.510 -0.016 0.000 2.047 158 c HN 0.856 nan 8.230 nan 0.000 0.465 159 L N 5.633 127.020 121.223 0.273 0.000 2.319 159 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 159 L C 0.290 177.238 176.870 0.130 0.000 1.005 159 L CA -0.179 54.797 54.840 0.226 0.000 0.828 159 L CB 1.435 43.685 42.059 0.319 0.000 1.227 159 L HN 0.815 nan 8.230 nan 0.000 0.415 160 A N 2.782 125.653 122.820 0.087 0.000 2.249 160 A HA 0.808 5.128 4.320 -0.000 0.000 0.314 160 A C -0.064 177.636 177.584 0.194 0.000 1.290 160 A CA -0.298 51.755 52.037 0.027 0.000 0.893 160 A CB 0.639 19.559 19.000 -0.132 0.000 1.165 160 A HN 0.672 nan 8.150 nan 0.000 0.530 161 T N -0.672 113.998 114.554 0.194 0.000 2.886 161 T HA 0.688 5.038 4.350 -0.000 0.000 0.330 161 T C -0.360 174.435 174.700 0.158 0.000 1.488 161 T CA -0.063 62.209 62.100 0.286 0.000 1.054 161 T CB 1.250 70.225 68.868 0.178 0.000 1.348 161 T HN 1.463 nan 8.240 nan 0.000 0.489 162 G N 1.552 110.425 108.800 0.122 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 -1.028 173.979 174.900 0.178 0.000 1.298 162 G CA -0.993 44.186 45.100 0.133 0.000 0.948 162 G HN 0.904 nan 8.290 nan 0.000 0.486 163 F N 0.719 120.741 119.950 0.120 0.000 2.563 163 F HA 0.838 5.365 4.527 0.000 0.000 0.316 163 F C -1.402 174.640 175.800 0.403 0.000 1.076 163 F CA -2.567 55.515 58.000 0.137 0.000 0.921 163 F CB 1.903 40.884 39.000 -0.032 0.000 1.209 163 F HN 0.475 nan 8.300 nan 0.000 0.462 164 Y N 2.821 123.353 120.300 0.385 0.000 2.401 164 Y HA 0.599 5.149 4.550 -0.000 0.000 0.330 164 Y C -3.005 173.184 175.900 0.482 0.000 1.071 164 Y CA -2.189 56.145 58.100 0.390 0.000 1.049 164 Y CB 2.707 41.404 38.460 0.396 0.000 1.239 164 Y HN 0.497 nan 8.280 nan 0.000 0.437 165 P HA 0.143 nan 4.420 nan 0.000 0.282 165 P C -0.417 176.865 177.300 -0.030 0.000 1.287 165 P CA -0.112 62.675 63.100 -0.523 0.000 0.792 165 P CB 0.838 32.224 31.700 -0.523 0.000 1.163 166 D N -1.437 118.757 120.400 -0.345 0.000 2.344 166 D HA -0.101 4.539 4.640 -0.000 0.000 0.242 166 D C -0.162 176.247 176.300 0.182 0.000 1.159 166 D CA 0.166 54.024 54.000 -0.236 0.000 0.859 166 D CB -1.108 39.067 40.800 -1.041 0.000 0.925 166 D HN 0.295 nan 8.370 nan 0.000 0.510 167 H N 0.956 120.085 119.070 0.098 0.000 3.014 167 H HA 0.401 4.957 4.556 0.000 0.000 0.266 167 H C -0.560 174.890 175.328 0.203 0.000 1.455 167 H CA -0.736 55.378 56.048 0.109 0.000 1.402 167 H CB -0.294 29.481 29.762 0.022 0.000 1.626 167 H HN 0.046 nan 8.280 nan 0.000 0.520 168 V N 1.479 121.437 119.914 0.072 0.000 3.087 168 V HA 0.620 4.740 4.120 -0.000 0.000 0.306 168 V C -0.754 175.291 176.094 -0.082 0.000 1.187 168 V CA -1.001 61.231 62.300 -0.113 0.000 0.999 168 V CB 2.626 34.291 31.823 -0.263 0.000 1.049 168 V HN 0.584 nan 8.190 nan 0.000 0.431 169 E N 2.506 122.619 120.200 -0.145 0.000 2.246 169 E HA 0.620 4.970 4.350 -0.000 0.000 0.266 169 E C -1.438 175.102 176.600 -0.100 0.000 0.880 169 E CA -0.619 55.747 56.400 -0.057 0.000 0.762 169 E CB 2.919 32.635 29.700 0.027 0.000 1.180 169 E HN 0.812 nan 8.360 nan 0.000 0.416 170 L N 2.227 123.406 121.223 -0.074 0.000 2.331 170 L HA 0.634 4.974 4.340 -0.000 0.000 0.275 170 L C -1.030 175.784 176.870 -0.092 0.000 1.022 170 L CA -0.173 54.595 54.840 -0.121 0.000 0.812 170 L CB 1.293 43.274 42.059 -0.131 0.000 1.257 170 L HN 0.686 nan 8.230 nan 0.000 0.435 171 S N 1.297 116.915 115.700 -0.137 0.000 2.535 171 S HA 0.517 4.987 4.470 -0.000 0.000 0.272 171 S C -1.634 172.911 174.600 -0.092 0.000 1.149 171 S CA -0.890 57.263 58.200 -0.078 0.000 0.888 171 S CB 0.568 63.802 63.200 0.058 0.000 1.110 171 S HN 0.584 nan 8.310 nan 0.000 0.463 172 W N 0.586 121.850 121.300 -0.060 0.000 2.448 172 W HA 0.714 5.374 4.660 0.000 0.000 0.339 172 W C -1.152 175.334 176.519 -0.055 0.000 1.124 172 W CA -0.037 57.336 57.345 0.047 0.000 1.262 172 W CB 1.189 30.642 29.460 -0.012 0.000 1.251 172 W HN 0.717 nan 8.180 nan 0.000 0.597 173 W N 2.484 123.953 121.300 0.282 0.000 2.604 173 W HA 0.478 5.138 4.660 0.000 0.000 0.302 173 W C -1.330 175.299 176.519 0.183 0.000 1.013 173 W CA -0.872 56.575 57.345 0.169 0.000 1.338 173 W CB 0.569 30.080 29.460 0.085 0.000 1.233 173 W HN -0.156 nan 8.180 nan 0.000 0.390 174 V N 4.281 124.362 119.914 0.278 0.000 2.432 174 V HA 0.169 4.289 4.120 -0.000 0.000 0.271 174 V C 0.671 176.829 176.094 0.106 0.000 1.046 174 V CA -0.687 61.698 62.300 0.141 0.000 0.945 174 V CB 0.802 32.701 31.823 0.127 0.000 0.992 174 V HN 0.629 nan 8.190 nan 0.000 0.471 175 N N 4.115 122.829 118.700 0.023 0.000 2.688 175 N HA -0.188 4.552 4.740 -0.000 0.000 0.258 175 N C 1.104 176.646 175.510 0.053 0.000 1.016 175 N CA 1.096 54.151 53.050 0.008 0.000 0.747 175 N CB -0.710 37.790 38.487 0.022 0.000 0.895 175 N HN 1.473 nan 8.380 nan 0.000 0.543 176 G N -0.042 108.802 108.800 0.073 0.000 2.390 176 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.299 176 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.299 176 G C -0.008 175.073 174.900 0.302 0.000 1.002 176 G CA 1.354 46.529 45.100 0.125 0.000 0.979 176 G HN 0.764 nan 8.290 nan 0.000 0.513 177 K N -0.454 120.168 120.400 0.371 0.000 2.550 177 K HA 0.397 4.717 4.320 -0.000 0.000 0.252 177 K C -0.082 176.505 176.600 -0.021 0.000 0.943 177 K CA -0.813 55.616 56.287 0.237 0.000 0.806 177 K CB 1.394 33.959 32.500 0.108 0.000 1.289 177 K HN 0.212 nan 8.250 nan 0.000 0.435 178 E N 2.218 122.094 120.200 -0.540 0.000 2.398 178 E HA 0.193 4.543 4.350 -0.000 0.000 0.263 178 E C -0.878 175.519 176.600 -0.338 0.000 1.046 178 E CA -0.438 55.391 56.400 -0.952 0.000 0.908 178 E CB 0.842 29.777 29.700 -1.276 0.000 0.963 178 E HN 0.365 nan 8.360 nan 0.000 0.431 179 V N 1.761 121.507 119.914 -0.280 0.000 2.760 179 V HA 0.378 4.498 4.120 -0.000 0.000 0.309 179 V C -0.742 175.255 176.094 -0.161 0.000 1.077 179 V CA -0.659 61.587 62.300 -0.090 0.000 0.910 179 V CB 1.646 33.438 31.823 -0.051 0.000 1.008 179 V HN 0.804 nan 8.190 nan 0.000 0.424 180 H N 1.233 120.254 119.070 -0.082 0.000 2.986 180 H HA 0.402 4.958 4.556 -0.000 0.000 0.267 180 H C 1.224 176.516 175.328 -0.060 0.000 1.072 180 H CA 0.717 56.733 56.048 -0.053 0.000 1.202 180 H CB 0.892 30.623 29.762 -0.052 0.000 1.535 180 H HN 0.726 nan 8.280 nan 0.000 0.522 181 S N 0.319 116.034 115.700 0.025 0.000 2.499 181 S HA 0.394 4.864 4.470 -0.000 0.000 0.275 181 S C 1.244 175.793 174.600 -0.085 0.000 1.257 181 S CA 0.489 58.671 58.200 -0.029 0.000 1.050 181 S CB -0.038 63.133 63.200 -0.047 0.000 0.937 181 S HN 0.783 nan 8.310 nan 0.000 0.490 182 G N 3.066 111.814 108.800 -0.086 0.000 2.143 182 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.248 182 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.248 182 G C -0.102 174.693 174.900 -0.175 0.000 0.991 182 G CA 0.133 45.157 45.100 -0.128 0.000 0.689 182 G HN 0.946 nan 8.290 nan 0.000 0.522 183 V N -0.024 119.813 119.914 -0.130 0.000 2.398 183 V HA 0.646 4.766 4.120 -0.000 0.000 0.286 183 V C 0.342 176.415 176.094 -0.034 0.000 1.026 183 V CA -0.470 61.753 62.300 -0.128 0.000 0.868 183 V CB 1.780 33.565 31.823 -0.063 0.000 0.982 183 V HN 0.552 nan 8.190 nan 0.000 0.443 184 C N 4.787 124.081 119.300 -0.010 0.000 2.383 184 C HA 0.690 5.150 4.460 -0.000 0.000 0.330 184 C C 0.383 175.430 174.990 0.094 0.000 1.168 184 C CA -0.159 58.879 59.018 0.033 0.000 1.374 184 C CB 0.448 28.192 27.740 0.005 0.000 2.014 184 C HN 0.982 nan 8.230 nan 0.000 0.439 185 T N 3.867 118.487 114.554 0.111 0.000 2.902 185 T HA 0.291 4.641 4.350 -0.000 0.000 0.283 185 T C -0.437 174.321 174.700 0.096 0.000 1.009 185 T CA -0.315 61.864 62.100 0.131 0.000 1.051 185 T CB 1.039 69.984 68.868 0.128 0.000 0.999 185 T HN 0.621 nan 8.240 nan 0.000 0.474 186 D N 3.524 123.985 120.400 0.101 0.000 2.533 186 D HA 0.048 4.688 4.640 -0.000 0.000 0.236 186 D C -0.936 175.419 176.300 0.091 0.000 1.137 186 D CA -1.417 52.638 54.000 0.092 0.000 0.867 186 D CB 1.129 41.993 40.800 0.108 0.000 1.170 186 D HN 0.255 nan 8.370 nan 0.000 0.474 187 P HA -0.111 nan 4.420 nan 0.000 0.214 187 P C 0.251 177.604 177.300 0.087 0.000 1.162 187 P CA 1.010 64.153 63.100 0.072 0.000 0.874 187 P CB 0.572 32.304 31.700 0.054 0.000 0.784 188 Q N -0.486 119.372 119.800 0.097 0.000 2.394 188 Q HA 0.501 4.841 4.340 -0.000 0.000 0.273 188 Q C -2.623 173.471 176.000 0.157 0.000 1.089 188 Q CA -2.275 53.601 55.803 0.122 0.000 0.812 188 Q CB 2.177 30.978 28.738 0.105 0.000 1.353 188 Q HN -0.020 nan 8.270 nan 0.000 0.438 189 P HA 0.381 nan 4.420 nan 0.000 0.280 189 P C -1.414 176.039 177.300 0.254 0.000 1.272 189 P CA -0.738 62.520 63.100 0.264 0.000 0.819 189 P CB 0.583 32.514 31.700 0.384 0.000 1.122 190 L N -1.891 119.433 121.223 0.169 0.000 2.334 190 L HA 0.652 4.992 4.340 -0.000 0.000 0.270 190 L C -0.098 176.726 176.870 -0.077 0.000 1.018 190 L CA -0.720 54.154 54.840 0.057 0.000 0.811 190 L CB 0.588 42.665 42.059 0.030 0.000 1.271 190 L HN 0.125 nan 8.230 nan 0.000 0.443 191 K N 1.056 121.329 120.400 -0.211 0.000 2.249 191 K HA 0.200 4.520 4.320 -0.000 0.000 0.280 191 K C 0.358 176.834 176.600 -0.205 0.000 1.033 191 K CA -0.228 55.837 56.287 -0.371 0.000 0.946 191 K CB 1.482 33.756 32.500 -0.376 0.000 1.005 191 K HN 0.724 nan 8.250 nan 0.000 0.469 192 E N 1.723 121.801 120.200 -0.202 0.000 2.028 192 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 192 E C 0.032 176.565 176.600 -0.111 0.000 0.984 192 E CA 1.100 57.425 56.400 -0.124 0.000 0.800 192 E CB 0.275 29.909 29.700 -0.111 0.000 0.758 192 E HN 0.447 nan 8.360 nan 0.000 0.448 193 Q N 0.784 120.506 119.800 -0.129 0.000 2.788 193 Q HA 0.131 4.471 4.340 -0.000 0.000 0.285 193 Q C -2.045 173.890 176.000 -0.109 0.000 1.063 193 Q CA -1.443 54.300 55.803 -0.101 0.000 0.958 193 Q CB 1.282 29.967 28.738 -0.088 0.000 1.211 193 Q HN 0.144 nan 8.270 nan 0.000 0.478 194 P HA -0.166 nan 4.420 nan 0.000 0.225 194 P C 0.774 178.031 177.300 -0.071 0.000 1.148 194 P CA 0.942 63.978 63.100 -0.106 0.000 0.779 194 P CB 0.336 31.986 31.700 -0.082 0.000 0.780 195 A N -1.241 121.546 122.820 -0.056 0.000 2.235 195 A HA 0.133 4.453 4.320 -0.000 0.000 0.208 195 A C 0.754 178.316 177.584 -0.036 0.000 1.172 195 A CA 0.399 52.413 52.037 -0.037 0.000 0.786 195 A CB -0.772 18.210 19.000 -0.030 0.000 0.804 195 A HN 0.115 nan 8.150 nan 0.000 0.479 196 L N -0.890 120.302 121.223 -0.052 0.000 2.331 196 L HA 0.413 4.753 4.340 -0.000 0.000 0.275 196 L C 0.991 177.835 176.870 -0.045 0.000 1.022 196 L CA -0.297 54.514 54.840 -0.049 0.000 0.812 196 L CB 0.948 42.968 42.059 -0.066 0.000 1.257 196 L HN 0.054 nan 8.230 nan 0.000 0.435 197 N N 0.829 119.516 118.700 -0.022 0.000 2.244 197 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 197 N C 0.257 175.769 175.510 0.004 0.000 1.016 197 N CA 1.074 54.130 53.050 0.010 0.000 0.866 197 N CB 0.000 38.505 38.487 0.030 0.000 0.980 197 N HN 0.749 nan 8.380 nan 0.000 0.430 198 D N -1.721 118.626 120.400 -0.087 0.000 2.643 198 D HA 0.126 4.766 4.640 -0.000 0.000 0.244 198 D C -0.289 175.766 176.300 -0.409 0.000 1.257 198 D CA -0.360 53.466 54.000 -0.291 0.000 0.831 198 D CB -0.390 40.249 40.800 -0.268 0.000 1.043 198 D HN -0.165 nan 8.370 nan 0.000 0.488 199 S N 0.395 115.959 115.700 -0.226 0.000 2.558 199 S HA 0.105 4.575 4.470 -0.000 0.000 0.288 199 S C 0.491 174.956 174.600 -0.226 0.000 1.318 199 S CA -0.475 57.591 58.200 -0.223 0.000 1.056 199 S CB 0.460 63.523 63.200 -0.229 0.000 0.853 199 S HN 0.215 nan 8.310 nan 0.000 0.505 200 R N 2.207 122.615 120.500 -0.153 0.000 2.560 200 R HA 0.360 4.700 4.340 -0.000 0.000 0.270 200 R C -0.562 175.637 176.300 -0.169 0.000 1.074 200 R CA -0.230 55.862 56.100 -0.013 0.000 1.140 200 R CB 0.468 30.744 30.300 -0.040 0.000 1.073 200 R HN 0.639 nan 8.270 nan 0.000 0.527 201 Y N -0.389 119.701 120.300 -0.350 0.000 2.593 201 Y HA 0.663 5.213 4.550 -0.000 0.000 0.330 201 Y C 0.119 175.717 175.900 -0.503 0.000 1.223 201 Y CA -0.721 57.065 58.100 -0.523 0.000 1.350 201 Y CB 1.731 39.706 38.460 -0.807 0.000 1.499 201 Y HN 0.599 nan 8.280 nan 0.000 0.554 202 A N 1.240 124.035 122.820 -0.042 0.000 2.547 202 A HA 0.579 4.899 4.320 -0.000 0.000 0.298 202 A C -2.478 175.300 177.584 0.324 0.000 1.062 202 A CA -0.420 51.759 52.037 0.236 0.000 0.748 202 A CB 1.072 20.141 19.000 0.115 0.000 1.288 202 A HN 0.533 nan 8.150 nan 0.000 0.396 203 L N 2.238 123.705 121.223 0.407 0.000 2.386 203 L HA 0.863 5.203 4.340 -0.000 0.000 0.271 203 L C 0.167 177.145 176.870 0.179 0.000 0.993 203 L CA 0.193 55.204 54.840 0.285 0.000 0.819 203 L CB 2.168 44.406 42.059 0.297 0.000 1.294 203 L HN 1.082 nan 8.230 nan 0.000 0.414 204 S N 2.756 118.544 115.700 0.146 0.000 2.578 204 S HA 0.934 5.404 4.470 -0.000 0.000 0.301 204 S C -0.544 174.143 174.600 0.145 0.000 1.091 204 S CA -0.483 57.796 58.200 0.132 0.000 1.032 204 S CB 1.808 65.068 63.200 0.100 0.000 1.064 204 S HN 0.791 nan 8.310 nan 0.000 0.508 205 S N 0.240 116.058 115.700 0.196 0.000 2.570 205 S HA 0.743 5.213 4.470 -0.000 0.000 0.270 205 S C -1.880 172.924 174.600 0.341 0.000 1.149 205 S CA -0.876 57.496 58.200 0.287 0.000 0.837 205 S CB 1.188 64.618 63.200 0.383 0.000 1.124 205 S HN 0.820 nan 8.310 nan 0.000 0.465 206 R N 1.894 122.529 120.500 0.225 0.000 2.621 206 R HA 0.634 4.974 4.340 -0.000 0.000 0.292 206 R C -1.347 174.732 176.300 -0.368 0.000 0.969 206 R CA -0.677 55.410 56.100 -0.022 0.000 0.887 206 R CB 1.601 31.862 30.300 -0.064 0.000 1.180 206 R HN 0.454 nan 8.270 nan 0.000 0.450 207 L N 2.757 123.510 121.223 -0.783 0.000 2.356 207 L HA 0.620 4.960 4.340 -0.000 0.000 0.277 207 L C -1.124 175.413 176.870 -0.555 0.000 0.996 207 L CA -0.514 53.747 54.840 -0.964 0.000 0.822 207 L CB 1.628 42.617 42.059 -1.783 0.000 1.256 207 L HN 0.693 nan 8.230 nan 0.000 0.413 208 R N 4.326 124.605 120.500 -0.369 0.000 2.437 208 R HA 0.772 5.112 4.340 -0.000 0.000 0.310 208 R C -1.179 175.007 176.300 -0.190 0.000 0.955 208 R CA -0.461 55.487 56.100 -0.254 0.000 0.851 208 R CB 1.851 32.038 30.300 -0.188 0.000 1.161 208 R HN 0.597 nan 8.270 nan 0.000 0.446 209 V N 0.256 120.089 119.914 -0.135 0.000 3.160 209 V HA 0.604 4.724 4.120 -0.000 0.000 0.310 209 V C -0.147 175.961 176.094 0.023 0.000 1.181 209 V CA -1.051 61.209 62.300 -0.066 0.000 1.047 209 V CB 1.711 33.551 31.823 0.027 0.000 1.068 209 V HN 0.866 nan 8.190 nan 0.000 0.441 210 S N 1.351 117.092 115.700 0.068 0.000 2.560 210 S HA 0.457 4.927 4.470 -0.000 0.000 0.284 210 S C 1.415 176.146 174.600 0.218 0.000 1.327 210 S CA 0.230 58.503 58.200 0.123 0.000 1.055 210 S CB 1.048 64.326 63.200 0.131 0.000 0.868 210 S HN 2.101 nan 8.310 nan 0.000 0.506 211 A N 3.129 126.050 122.820 0.168 0.000 1.940 211 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 211 A C 2.409 180.153 177.584 0.268 0.000 1.176 211 A CA 2.142 54.306 52.037 0.213 0.000 0.631 211 A CB -1.940 17.148 19.000 0.146 0.000 0.814 211 A HN 1.222 nan 8.150 nan 0.000 0.446 212 T N -3.677 111.006 114.554 0.214 0.000 2.995 212 T HA -0.059 4.291 4.350 -0.000 0.000 0.269 212 T C 1.590 176.423 174.700 0.222 0.000 1.091 212 T CA 1.221 63.430 62.100 0.182 0.000 1.128 212 T CB -0.401 68.548 68.868 0.135 0.000 0.891 212 T HN 0.364 nan 8.240 nan 0.000 0.492 213 F N 0.483 120.532 119.950 0.165 0.000 2.234 213 F HA 0.181 4.708 4.527 0.000 0.000 0.296 213 F C 2.219 178.202 175.800 0.306 0.000 1.089 213 F CA 0.404 58.522 58.000 0.197 0.000 1.343 213 F CB -0.178 38.942 39.000 0.200 0.000 1.040 213 F HN 0.238 nan 8.300 nan 0.000 0.498 214 W N 1.431 122.939 121.300 0.346 0.000 2.409 214 W HA -0.168 4.492 4.660 0.000 0.000 0.299 214 W C 1.673 178.270 176.519 0.131 0.000 1.203 214 W CA 1.364 58.856 57.345 0.245 0.000 1.298 214 W CB -0.534 28.991 29.460 0.109 0.000 1.127 214 W HN 0.121 nan 8.180 nan 0.000 0.528 215 Q N 0.406 120.249 119.800 0.072 0.000 2.439 215 Q HA -0.180 4.160 4.340 -0.000 0.000 0.211 215 Q C 0.452 176.372 176.000 -0.133 0.000 0.978 215 Q CA 0.609 56.371 55.803 -0.068 0.000 0.897 215 Q CB -0.402 28.379 28.738 0.071 0.000 0.956 215 Q HN 0.037 nan 8.270 nan 0.000 0.483 216 N N 1.155 119.772 118.700 -0.138 0.000 2.401 216 N HA 0.046 4.786 4.740 -0.000 0.000 0.255 216 N C -2.274 173.119 175.510 -0.196 0.000 1.110 216 N CA -1.961 50.992 53.050 -0.162 0.000 0.949 216 N CB 1.139 39.506 38.487 -0.200 0.000 1.110 216 N HN -0.159 nan 8.380 nan 0.000 0.490 217 P HA 0.007 nan 4.420 nan 0.000 0.245 217 P C 0.534 177.819 177.300 -0.025 0.000 1.212 217 P CA 0.540 63.564 63.100 -0.127 0.000 0.774 217 P CB 0.048 31.677 31.700 -0.119 0.000 0.999 218 R N -1.658 118.823 120.500 -0.032 0.000 2.254 218 R HA 0.137 4.477 4.340 -0.000 0.000 0.195 218 R C 0.144 176.485 176.300 0.067 0.000 0.957 218 R CA -0.013 56.120 56.100 0.055 0.000 1.024 218 R CB -0.467 29.835 30.300 0.002 0.000 0.952 218 R HN -0.025 nan 8.270 nan 0.000 0.484 219 N N 2.142 120.771 118.700 -0.117 0.000 2.475 219 N HA -0.023 4.717 4.740 -0.000 0.000 0.267 219 N C -1.126 174.197 175.510 -0.311 0.000 1.169 219 N CA 0.201 53.059 53.050 -0.319 0.000 0.947 219 N CB 0.584 38.656 38.487 -0.691 0.000 1.061 219 N HN 0.268 nan 8.380 nan 0.000 0.466 220 H N 2.379 121.099 119.070 -0.584 0.000 2.499 220 H HA 0.428 4.984 4.556 0.000 0.000 0.340 220 H C -1.159 173.684 175.328 -0.809 0.000 1.148 220 H CA -0.455 55.151 56.048 -0.737 0.000 1.215 220 H CB 0.628 29.859 29.762 -0.885 0.000 1.529 220 H HN 0.324 nan 8.280 nan 0.000 0.510 221 F N 3.180 122.704 119.950 -0.709 0.000 2.536 221 F HA 0.376 4.903 4.527 0.000 0.000 0.322 221 F C 0.223 175.881 175.800 -0.237 0.000 1.144 221 F CA -0.796 57.113 58.000 -0.151 0.000 0.924 221 F CB 1.635 40.705 39.000 0.117 0.000 1.181 221 F HN 0.346 nan 8.300 nan 0.000 0.438 222 R N 2.456 123.123 120.500 0.278 0.000 2.439 222 R HA 0.633 4.973 4.340 -0.000 0.000 0.310 222 R C -1.521 174.865 176.300 0.143 0.000 0.955 222 R CA -0.468 55.746 56.100 0.190 0.000 0.853 222 R CB 1.426 31.851 30.300 0.208 0.000 1.171 222 R HN 0.883 nan 8.270 nan 0.000 0.449 223 c N 4.919 123.438 118.600 -0.135 0.000 2.303 223 c HA 0.364 4.934 4.570 -0.000 0.000 0.341 223 c C -0.187 173.707 174.090 -0.326 0.000 1.244 223 c CA -0.232 55.764 56.329 -0.554 0.000 1.765 223 c CB 0.482 42.477 42.510 -0.857 0.000 2.379 223 c HN 0.877 nan 8.230 nan 0.000 0.530 224 Q N 4.171 123.819 119.800 -0.253 0.000 2.274 224 Q HA 0.712 5.052 4.340 -0.000 0.000 0.260 224 Q C -1.563 174.317 176.000 -0.200 0.000 0.974 224 Q CA -0.501 55.194 55.803 -0.179 0.000 0.876 224 Q CB 1.875 30.560 28.738 -0.088 0.000 1.297 224 Q HN 0.691 nan 8.270 nan 0.000 0.446 225 V N 3.717 123.509 119.914 -0.204 0.000 2.447 225 V HA 0.151 4.271 4.120 -0.000 0.000 0.292 225 V C -0.701 175.256 176.094 -0.227 0.000 1.021 225 V CA -0.792 61.372 62.300 -0.226 0.000 0.850 225 V CB 1.504 33.164 31.823 -0.271 0.000 1.005 225 V HN 0.775 nan 8.190 nan 0.000 0.426 226 Q N 3.863 123.511 119.800 -0.253 0.000 2.296 226 Q HA 0.394 4.734 4.340 -0.000 0.000 0.262 226 Q C -1.266 174.451 176.000 -0.471 0.000 0.981 226 Q CA 0.184 55.759 55.803 -0.380 0.000 0.905 226 Q CB 0.910 29.377 28.738 -0.452 0.000 1.186 226 Q HN 0.576 nan 8.270 nan 0.000 0.399 227 F N 5.135 124.726 119.950 -0.599 0.000 2.444 227 F HA 0.435 4.962 4.527 -0.000 0.000 0.342 227 F C -1.686 173.731 175.800 -0.639 0.000 1.121 227 F CA -1.048 56.633 58.000 -0.532 0.000 0.997 227 F CB 0.801 39.621 39.000 -0.301 0.000 1.130 227 F HN 0.529 nan 8.300 nan 0.000 0.454 228 Y N 5.436 125.107 120.300 -1.048 0.000 2.385 228 Y HA 0.603 5.153 4.550 -0.000 0.000 0.341 228 Y C 0.644 175.716 175.900 -1.380 0.000 0.965 228 Y CA -0.213 57.172 58.100 -1.191 0.000 1.180 228 Y CB 1.116 38.872 38.460 -1.174 0.000 1.139 228 Y HN 0.764 nan 8.280 nan 0.000 0.502 229 G N 2.135 110.461 108.800 -0.790 0.000 3.340 229 G HA2 0.511 4.471 3.960 -0.000 0.000 0.176 229 G HA3 0.511 4.471 3.960 -0.000 0.000 0.176 229 G C -0.753 174.205 174.900 0.097 0.000 1.103 229 G CA -0.909 43.936 45.100 -0.424 0.000 0.779 229 G HN 0.399 nan 8.290 nan 0.000 0.673 230 L N 0.678 121.954 121.223 0.088 0.000 2.456 230 L HA 0.479 4.819 4.340 -0.000 0.000 0.257 230 L C 0.976 177.892 176.870 0.076 0.000 1.162 230 L CA -0.381 54.510 54.840 0.086 0.000 0.808 230 L CB 1.536 43.621 42.059 0.044 0.000 1.136 230 L HN 0.437 nan 8.230 nan 0.000 0.466 231 S N -0.409 115.325 115.700 0.058 0.000 2.617 231 S HA 0.080 4.550 4.470 -0.000 0.000 0.269 231 S C 0.981 175.604 174.600 0.038 0.000 1.292 231 S CA -0.645 57.581 58.200 0.043 0.000 1.010 231 S CB 0.834 64.050 63.200 0.025 0.000 0.944 231 S HN 0.579 nan 8.310 nan 0.000 0.536 232 E N 2.316 122.535 120.200 0.032 0.000 2.077 232 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 232 E C 1.699 178.322 176.600 0.039 0.000 0.989 232 E CA 0.890 57.307 56.400 0.029 0.000 0.800 232 E CB -0.640 29.074 29.700 0.023 0.000 0.746 232 E HN 0.630 nan 8.360 nan 0.000 0.452 233 N N 1.598 120.319 118.700 0.034 0.000 2.096 233 N HA -0.139 4.601 4.740 -0.000 0.000 0.195 233 N C 0.249 175.791 175.510 0.053 0.000 1.017 233 N CA 0.891 53.962 53.050 0.036 0.000 0.870 233 N CB -0.220 38.282 38.487 0.024 0.000 1.024 233 N HN 0.145 nan 8.380 nan 0.000 0.434 234 D N 0.700 121.141 120.400 0.067 0.000 2.382 234 D HA -0.047 4.593 4.640 -0.000 0.000 0.240 234 D C -0.186 176.197 176.300 0.138 0.000 1.146 234 D CA 0.097 54.155 54.000 0.096 0.000 0.897 234 D CB 0.527 41.394 40.800 0.112 0.000 1.197 234 D HN 0.254 nan 8.370 nan 0.000 0.432 235 E N 2.253 122.537 120.200 0.139 0.000 1.941 235 E HA 0.047 4.397 4.350 -0.000 0.000 0.275 235 E C -0.731 175.994 176.600 0.208 0.000 1.113 235 E CA -0.565 55.916 56.400 0.136 0.000 0.878 235 E CB 0.471 30.215 29.700 0.072 0.000 1.070 235 E HN 0.365 nan 8.360 nan 0.000 0.399 236 W N 3.969 125.280 121.300 0.018 0.000 2.376 236 W HA 0.169 4.829 4.660 -0.000 0.000 0.322 236 W C 0.336 176.864 176.519 0.014 0.000 1.160 236 W CA -0.360 56.995 57.345 0.018 0.000 1.218 236 W CB 2.136 31.610 29.460 0.023 0.000 1.205 236 W HN 0.509 nan 8.180 nan 0.000 0.559 237 T N 2.304 116.372 114.554 -0.809 0.000 3.028 237 T HA 0.104 4.454 4.350 -0.000 0.000 0.250 237 T C 0.208 174.584 174.700 -0.539 0.000 0.979 237 T CA 0.435 62.223 62.100 -0.519 0.000 1.004 237 T CB 0.092 68.725 68.868 -0.391 0.000 1.120 237 T HN 0.519 nan 8.240 nan 0.000 0.482 238 Q N 1.404 120.652 119.800 -0.921 0.000 2.317 238 Q HA 0.292 4.632 4.340 -0.000 0.000 0.229 238 Q C 0.617 176.613 176.000 -0.006 0.000 0.984 238 Q CA -0.381 55.194 55.803 -0.379 0.000 0.911 238 Q CB 0.915 29.438 28.738 -0.359 0.000 1.217 238 Q HN 0.193 nan 8.270 nan 0.000 0.501 239 D N 0.683 121.112 120.400 0.048 0.000 2.149 239 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 239 D C 0.637 177.042 176.300 0.175 0.000 0.990 239 D CA 1.121 55.180 54.000 0.099 0.000 0.839 239 D CB -0.033 40.807 40.800 0.068 0.000 0.948 239 D HN 0.485 nan 8.370 nan 0.000 0.460 240 R N 0.764 121.409 120.500 0.242 0.000 2.747 240 R HA 0.445 4.785 4.340 -0.000 0.000 0.278 240 R C 0.391 176.858 176.300 0.278 0.000 1.153 240 R CA -0.537 55.707 56.100 0.241 0.000 1.206 240 R CB 0.370 30.822 30.300 0.253 0.000 1.161 240 R HN -0.109 nan 8.270 nan 0.000 0.589 241 A N 0.646 123.556 122.820 0.149 0.000 2.409 241 A HA 0.080 4.400 4.320 -0.000 0.000 0.246 241 A C -0.122 177.381 177.584 -0.135 0.000 1.099 241 A CA -0.120 51.943 52.037 0.044 0.000 0.789 241 A CB 0.087 19.087 19.000 0.000 0.000 1.053 241 A HN 0.716 nan 8.150 nan 0.000 0.503 242 K N 0.424 120.641 120.400 -0.306 0.000 2.174 242 K HA 0.387 4.707 4.320 -0.000 0.000 0.275 242 K C -2.406 173.884 176.600 -0.516 0.000 1.015 242 K CA -1.705 54.135 56.287 -0.745 0.000 0.933 242 K CB 0.681 32.911 32.500 -0.449 0.000 1.025 242 K HN 0.373 nan 8.250 nan 0.000 0.463 243 P HA 0.125 nan 4.420 nan 0.000 0.214 243 P C -0.860 176.424 177.300 -0.025 0.000 1.849 243 P CA -0.393 62.569 63.100 -0.230 0.000 1.022 243 P CB 0.216 31.783 31.700 -0.222 0.000 1.912 244 V N 0.476 120.366 119.914 -0.040 0.000 2.834 244 V HA 0.147 4.267 4.120 -0.000 0.000 0.301 244 V C 1.035 177.168 176.094 0.065 0.000 1.066 244 V CA -0.245 62.061 62.300 0.009 0.000 1.052 244 V CB 0.330 32.142 31.823 -0.019 0.000 1.021 244 V HN 0.234 nan 8.190 nan 0.000 0.480 245 T N 5.451 120.008 114.554 0.005 0.000 2.576 245 T HA 0.084 4.434 4.350 -0.000 0.000 0.251 245 T C 0.162 174.830 174.700 -0.054 0.000 1.050 245 T CA 0.590 62.630 62.100 -0.101 0.000 1.286 245 T CB -0.748 68.084 68.868 -0.060 0.000 1.028 245 T HN 0.883 nan 8.240 nan 0.000 0.509 246 Q N 2.862 122.656 119.800 -0.011 0.000 2.892 246 Q HA 0.727 5.067 4.340 -0.000 0.000 0.307 246 Q C -1.239 174.710 176.000 -0.085 0.000 1.039 246 Q CA -1.237 54.548 55.803 -0.030 0.000 0.792 246 Q CB 1.635 30.377 28.738 0.007 0.000 1.504 246 Q HN 0.496 nan 8.270 nan 0.000 0.487 247 I N 1.722 122.231 120.570 -0.102 0.000 2.448 247 I HA 0.335 4.505 4.170 -0.000 0.000 0.281 247 I C -0.861 175.178 176.117 -0.131 0.000 1.027 247 I CA -1.037 60.179 61.300 -0.140 0.000 1.111 247 I CB 1.912 39.817 38.000 -0.158 0.000 1.236 247 I HN 0.374 nan 8.210 nan 0.000 0.452 248 V N 4.971 124.801 119.914 -0.141 0.000 2.567 248 V HA 0.514 4.634 4.120 -0.000 0.000 0.289 248 V C 0.275 176.275 176.094 -0.156 0.000 1.049 248 V CA 0.033 62.249 62.300 -0.139 0.000 0.969 248 V CB 1.792 33.526 31.823 -0.147 0.000 0.995 248 V HN 0.799 nan 8.190 nan 0.000 0.471 249 S N 1.707 117.324 115.700 -0.138 0.000 2.579 249 S HA 0.860 5.330 4.470 -0.000 0.000 0.272 249 S C -0.699 173.833 174.600 -0.113 0.000 1.141 249 S CA -0.417 57.696 58.200 -0.145 0.000 0.843 249 S CB 2.006 65.112 63.200 -0.155 0.000 1.122 249 S HN 1.109 nan 8.310 nan 0.000 0.468 250 A N 1.433 124.183 122.820 -0.117 0.000 2.371 250 A HA 0.771 5.091 4.320 -0.000 0.000 0.311 250 A C -0.698 176.856 177.584 -0.050 0.000 1.068 250 A CA -0.685 51.302 52.037 -0.084 0.000 0.744 250 A CB 0.993 19.923 19.000 -0.117 0.000 1.239 250 A HN 0.738 nan 8.150 nan 0.000 0.435 251 E N 0.041 120.236 120.200 -0.009 0.000 2.250 251 E HA 0.718 5.068 4.350 -0.000 0.000 0.265 251 E C -0.339 176.252 176.600 -0.016 0.000 1.033 251 E CA -0.582 55.801 56.400 -0.028 0.000 0.888 251 E CB 1.997 31.742 29.700 0.075 0.000 1.151 251 E HN 0.945 nan 8.360 nan 0.000 0.412 252 A N 1.420 124.162 122.820 -0.129 0.000 2.555 252 A HA 0.469 4.789 4.320 -0.000 0.000 0.297 252 A C -2.120 175.479 177.584 0.025 0.000 1.060 252 A CA -0.769 51.331 52.037 0.105 0.000 0.710 252 A CB 0.551 19.690 19.000 0.232 0.000 1.282 252 A HN 0.554 nan 8.150 nan 0.000 0.399 253 W N 0.887 122.276 121.300 0.148 0.000 2.671 253 W HA 0.607 5.267 4.660 -0.000 0.000 0.360 253 W C 0.941 177.418 176.519 -0.070 0.000 1.128 253 W CA 0.140 57.538 57.345 0.089 0.000 1.184 253 W CB 1.277 30.745 29.460 0.015 0.000 1.415 253 W HN 1.092 nan 8.180 nan 0.000 0.604 254 G N 1.689 110.542 108.800 0.090 0.000 2.491 254 G HA2 0.326 4.286 3.960 -0.000 0.000 0.238 254 G HA3 0.326 4.286 3.960 -0.000 0.000 0.238 254 G C -0.334 174.216 174.900 -0.582 0.000 1.277 254 G CA -0.542 44.248 45.100 -0.516 0.000 0.851 254 G HN 0.227 nan 8.290 nan 0.000 0.573 255 R N 0.971 120.879 120.500 -0.987 0.000 2.532 255 R HA 0.443 4.783 4.340 -0.000 0.000 0.295 255 R C 1.033 177.133 176.300 -0.333 0.000 0.968 255 R CA -0.306 55.524 56.100 -0.449 0.000 0.916 255 R CB 1.723 31.895 30.300 -0.213 0.000 1.124 255 R HN 0.526 nan 8.270 nan 0.000 0.463 256 A N 2.276 124.999 122.820 -0.162 0.000 2.119 256 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 256 A C 0.386 177.945 177.584 -0.041 0.000 1.153 256 A CA 0.945 52.924 52.037 -0.098 0.000 0.692 256 A CB -0.096 18.865 19.000 -0.065 0.000 0.799 256 A HN 0.615 nan 8.150 nan 0.000 0.458 257 D N 0.000 120.394 120.400 -0.011 0.000 6.856 257 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 257 D CA 0.000 54.032 54.000 0.054 0.000 0.868 257 D CB 0.000 40.846 40.800 0.076 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683