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 3q2k_1_H DATA FIRST_RESID 9 DATA SEQUENCE RKIRFGLVGC GRISKNHIGA IAQHGDRAEL VEICDTNPEA LQAAEAATGA DATA SEQUENCE RPFSSLSDML AQGNADALVL ATPSGLHPWQ AIEVAQAGRH VVSEKPMATR DATA SEQUENCE WEDGKRMVKA CDEAGVRLFV VKQNRRNATL QLVKKAIEQG RFGRIYMVTV DATA SEQUENCE NVFWTRPQEY YDAARWRGKW EWDGGAFMNQ ASHYVDLLDW LVGPVESVYA DATA SEQUENCE YTATLARRIE AEDTGVAALR WRHGAMGSIN VTMLTYPQNL EGSITILGEK DATA SEQUENCE GTVRVGGVAV NRIDEWKFAE PHPDDDKIRE ANYETTSVYG FGHPLYYDNV DATA SEQUENCE INCLRGDCEP ETDGREGLQS LALLTAIYRS ARDGVRIPLP LD 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.306 176.300 0.010 0.000 0.893 9 R CA 0.000 56.106 56.100 0.009 0.000 0.921 9 R CB 0.000 30.304 30.300 0.006 0.000 0.687 10 K N 0.494 120.902 120.400 0.014 0.000 2.098 10 K HA 0.398 4.717 4.320 -0.000 0.000 0.261 10 K C -0.094 176.504 176.600 -0.004 0.000 0.987 10 K CA -0.937 55.365 56.287 0.024 0.000 0.916 10 K CB 0.804 33.331 32.500 0.044 0.000 1.039 10 K HN 0.259 nan 8.250 nan 0.000 0.455 11 I N 2.674 123.233 120.570 -0.017 0.000 2.533 11 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 11 I C 0.583 176.611 176.117 -0.149 0.000 1.109 11 I CA 0.284 61.494 61.300 -0.149 0.000 1.412 11 I CB 0.064 37.887 38.000 -0.296 0.000 1.396 11 I HN 0.413 nan 8.210 nan 0.000 0.543 12 R N 5.820 126.213 120.500 -0.180 0.000 2.196 12 R HA 0.389 4.729 4.340 -0.000 0.000 0.340 12 R C -0.965 175.241 176.300 -0.157 0.000 1.043 12 R CA -0.352 55.703 56.100 -0.075 0.000 0.883 12 R CB 0.533 30.819 30.300 -0.024 0.000 1.078 12 R HN 0.278 nan 8.270 nan 0.000 0.462 13 F N 0.529 120.521 119.950 0.069 0.000 2.399 13 F HA 0.477 5.004 4.527 -0.000 0.000 0.334 13 F C 1.252 177.095 175.800 0.072 0.000 1.097 13 F CA -0.210 57.840 58.000 0.083 0.000 1.076 13 F CB 1.770 40.838 39.000 0.113 0.000 1.162 13 F HN 0.453 nan 8.300 nan 0.000 0.495 14 G N 1.871 110.828 108.800 0.261 0.000 2.473 14 G HA2 0.634 4.593 3.960 -0.000 0.000 0.321 14 G HA3 0.634 4.593 3.960 -0.000 0.000 0.321 14 G C -2.264 172.727 174.900 0.151 0.000 1.200 14 G CA -0.699 44.506 45.100 0.174 0.000 0.963 14 G HN 0.581 nan 8.290 nan 0.000 0.483 15 L N 1.574 122.858 121.223 0.102 0.000 2.381 15 L HA 0.736 5.076 4.340 -0.000 0.000 0.274 15 L C -0.835 176.053 176.870 0.030 0.000 0.988 15 L CA -0.939 53.929 54.840 0.045 0.000 0.824 15 L CB 2.056 44.134 42.059 0.031 0.000 1.263 15 L HN 0.416 nan 8.230 nan 0.000 0.410 16 V N 6.220 126.131 119.914 -0.006 0.000 2.370 16 V HA 0.898 5.018 4.120 -0.000 0.000 0.283 16 V C 0.207 176.283 176.094 -0.029 0.000 1.023 16 V CA 0.550 62.845 62.300 -0.008 0.000 0.857 16 V CB 0.695 32.511 31.823 -0.012 0.000 0.985 16 V HN 1.254 nan 8.190 nan 0.000 0.443 17 G N 4.891 113.681 108.800 -0.017 0.000 3.391 17 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.683 17 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.683 17 G C -0.210 174.683 174.900 -0.011 0.000 1.071 17 G CA -0.246 44.839 45.100 -0.026 0.000 0.904 17 G HN 1.119 nan 8.290 nan 0.000 0.452 18 C N 3.535 122.836 119.300 0.001 0.000 2.353 18 C HA 0.595 5.055 4.460 -0.000 0.000 0.338 18 C C 1.959 176.960 174.990 0.019 0.000 1.343 18 C CA 0.188 59.213 59.018 0.012 0.000 1.760 18 C CB -1.195 26.554 27.740 0.015 0.000 2.111 18 C HN 1.110 nan 8.230 nan 0.000 0.576 19 G N 0.241 109.056 108.800 0.026 0.000 2.666 19 G HA2 0.176 4.135 3.960 -0.000 0.000 0.207 19 G HA3 0.176 4.135 3.960 -0.000 0.000 0.207 19 G C 1.106 176.035 174.900 0.049 0.000 1.481 19 G CA -0.349 44.778 45.100 0.045 0.000 1.071 19 G HN 0.348 nan 8.290 nan 0.000 0.572 20 R N -1.411 119.128 120.500 0.066 0.000 2.081 20 R HA -0.057 4.282 4.340 -0.000 0.000 0.235 20 R C 2.360 178.680 176.300 0.034 0.000 1.131 20 R CA 1.259 57.389 56.100 0.050 0.000 0.960 20 R CB -0.356 29.982 30.300 0.063 0.000 0.856 20 R HN 0.361 nan 8.270 nan 0.000 0.436 21 I N 1.076 121.682 120.570 0.061 0.000 3.251 21 I HA -0.120 4.050 4.170 -0.000 0.000 0.277 21 I C 1.762 177.915 176.117 0.060 0.000 1.268 21 I CA 0.727 62.048 61.300 0.035 0.000 1.449 21 I CB 0.045 38.104 38.000 0.097 0.000 1.083 21 I HN 0.154 nan 8.210 nan 0.000 0.464 22 S N 0.596 116.340 115.700 0.072 0.000 2.402 22 S HA -0.263 4.207 4.470 -0.000 0.000 0.233 22 S C 1.850 176.476 174.600 0.043 0.000 1.030 22 S CA 1.270 59.516 58.200 0.075 0.000 1.003 22 S CB -0.716 62.506 63.200 0.035 0.000 0.813 22 S HN 0.542 nan 8.310 nan 0.000 0.477 23 K N 1.630 122.028 120.400 -0.003 0.000 2.288 23 K HA 0.079 4.398 4.320 -0.000 0.000 0.201 23 K C 1.506 178.067 176.600 -0.066 0.000 1.048 23 K CA 1.020 57.296 56.287 -0.018 0.000 0.956 23 K CB -0.385 32.116 32.500 0.002 0.000 0.746 23 K HN 0.555 nan 8.250 nan 0.000 0.461 24 N N 0.311 118.903 118.700 -0.180 0.000 2.415 24 N HA -0.038 4.702 4.740 -0.000 0.000 0.176 24 N C 1.514 176.772 175.510 -0.420 0.000 1.042 24 N CA 0.297 53.149 53.050 -0.330 0.000 0.902 24 N CB 0.096 38.190 38.487 -0.655 0.000 0.986 24 N HN 0.298 nan 8.380 nan 0.000 0.447 25 H N 1.644 120.553 119.070 -0.268 0.000 2.284 25 H HA 0.059 4.615 4.556 -0.000 0.000 0.304 25 H C 2.340 177.490 175.328 -0.297 0.000 1.069 25 H CA 0.790 56.690 56.048 -0.248 0.000 1.327 25 H CB -0.048 29.654 29.762 -0.100 0.000 1.387 25 H HN 0.111 nan 8.280 nan 0.000 0.498 26 I N 0.573 121.111 120.570 -0.053 0.000 2.113 26 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 26 I C 2.862 178.915 176.117 -0.106 0.000 1.064 26 I CA 1.445 62.700 61.300 -0.075 0.000 1.320 26 I CB -0.765 37.219 38.000 -0.026 0.000 1.028 26 I HN 0.261 nan 8.210 nan 0.000 0.406 27 G N 0.448 109.196 108.800 -0.087 0.000 2.476 27 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 27 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 27 G C 1.804 176.644 174.900 -0.099 0.000 1.164 27 G CA 1.058 46.120 45.100 -0.063 0.000 0.768 27 G HN 0.543 nan 8.290 nan 0.000 0.560 28 A N 0.009 122.716 122.820 -0.189 0.000 1.968 28 A HA 0.243 4.563 4.320 -0.000 0.000 0.217 28 A C 2.375 179.849 177.584 -0.183 0.000 1.169 28 A CA 0.954 52.895 52.037 -0.161 0.000 0.638 28 A CB -0.190 18.709 19.000 -0.169 0.000 0.812 28 A HN 0.387 nan 8.150 nan 0.000 0.446 29 I N -0.393 119.923 120.570 -0.423 0.000 2.130 29 I HA -0.210 3.960 4.170 -0.000 0.000 0.234 29 I C 2.997 179.077 176.117 -0.063 0.000 1.067 29 I CA 0.978 62.080 61.300 -0.329 0.000 1.339 29 I CB -0.481 37.281 38.000 -0.396 0.000 1.073 29 I HN 0.316 nan 8.210 nan 0.000 0.405 30 A N 0.051 122.830 122.820 -0.069 0.000 1.954 30 A HA -0.365 3.955 4.320 -0.000 0.000 0.222 30 A C 2.195 179.758 177.584 -0.033 0.000 1.199 30 A CA 2.197 54.216 52.037 -0.030 0.000 0.657 30 A CB -1.016 17.962 19.000 -0.037 0.000 0.823 30 A HN 0.584 nan 8.150 nan 0.000 0.463 31 Q N -1.822 117.943 119.800 -0.059 0.000 2.439 31 Q HA -0.151 4.189 4.340 -0.000 0.000 0.211 31 Q C 0.853 176.713 176.000 -0.233 0.000 0.978 31 Q CA 1.129 56.855 55.803 -0.127 0.000 0.897 31 Q CB -0.114 28.538 28.738 -0.144 0.000 0.956 31 Q HN 0.867 nan 8.270 nan 0.000 0.483 32 H N -2.427 116.618 119.070 -0.040 0.000 2.893 32 H HA 0.129 4.684 4.556 -0.000 0.000 0.270 32 H C 1.376 176.712 175.328 0.012 0.000 1.095 32 H CA 0.302 56.347 56.048 -0.006 0.000 1.186 32 H CB 0.714 30.482 29.762 0.010 0.000 1.562 32 H HN 0.231 nan 8.280 nan 0.000 0.536 33 G N 1.849 110.703 108.800 0.089 0.000 2.736 33 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.206 33 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.206 33 G C 0.818 175.756 174.900 0.064 0.000 1.158 33 G CA 1.138 46.282 45.100 0.074 0.000 0.801 33 G HN 0.539 nan 8.290 nan 0.000 0.528 34 D N -2.650 117.792 120.400 0.069 0.000 2.433 34 D HA 0.118 4.758 4.640 -0.000 0.000 0.211 34 D C 1.790 178.133 176.300 0.072 0.000 1.114 34 D CA -0.326 53.709 54.000 0.057 0.000 0.837 34 D CB 0.160 40.981 40.800 0.035 0.000 0.984 34 D HN 0.215 nan 8.370 nan 0.000 0.505 35 R N -0.141 120.423 120.500 0.107 0.000 2.508 35 R HA 0.669 5.008 4.340 -0.000 0.000 0.300 35 R C -0.496 175.869 176.300 0.109 0.000 0.970 35 R CA 0.106 56.263 56.100 0.096 0.000 1.102 35 R CB 1.459 31.820 30.300 0.102 0.000 1.246 35 R HN 0.195 nan 8.270 nan 0.000 0.539 36 A N 1.039 123.940 122.820 0.134 0.000 2.544 36 A HA 0.450 4.770 4.320 -0.000 0.000 0.291 36 A C -1.711 175.972 177.584 0.164 0.000 1.055 36 A CA -0.996 51.148 52.037 0.178 0.000 0.651 36 A CB 1.184 20.386 19.000 0.337 0.000 1.296 36 A HN 0.180 nan 8.150 nan 0.000 0.431 37 E N -0.128 120.184 120.200 0.188 0.000 2.390 37 E HA 0.585 4.935 4.350 -0.000 0.000 0.277 37 E C -1.542 175.170 176.600 0.186 0.000 0.939 37 E CA -0.949 55.535 56.400 0.141 0.000 0.769 37 E CB 1.952 31.706 29.700 0.091 0.000 1.251 37 E HN 0.738 nan 8.360 nan 0.000 0.450 38 L N 2.900 124.200 121.223 0.127 0.000 2.268 38 L HA 0.213 4.553 4.340 -0.000 0.000 0.289 38 L C -0.178 176.757 176.870 0.107 0.000 1.064 38 L CA 0.042 54.961 54.840 0.132 0.000 0.824 38 L CB 1.126 43.232 42.059 0.079 0.000 1.202 38 L HN 0.698 nan 8.230 nan 0.000 0.433 39 V N 3.921 123.910 119.914 0.125 0.000 2.992 39 V HA 0.198 4.318 4.120 -0.000 0.000 0.250 39 V C 0.322 176.489 176.094 0.122 0.000 1.090 39 V CA 0.793 63.155 62.300 0.104 0.000 1.101 39 V CB -0.330 31.550 31.823 0.095 0.000 0.743 39 V HN 0.874 nan 8.190 nan 0.000 0.468 40 E N -0.416 119.875 120.200 0.152 0.000 2.412 40 E HA 0.702 5.052 4.350 -0.000 0.000 0.279 40 E C -1.164 175.545 176.600 0.182 0.000 0.984 40 E CA -0.664 55.859 56.400 0.206 0.000 0.788 40 E CB 2.574 32.492 29.700 0.364 0.000 1.277 40 E HN 0.277 nan 8.360 nan 0.000 0.455 41 I N -2.179 118.509 120.570 0.197 0.000 2.913 41 I HA 0.840 5.010 4.170 -0.000 0.000 0.302 41 I C -1.300 174.920 176.117 0.171 0.000 1.246 41 I CA -0.999 60.384 61.300 0.137 0.000 1.010 41 I CB 2.158 40.204 38.000 0.076 0.000 1.259 41 I HN 0.654 nan 8.210 nan 0.000 0.434 42 C N 3.353 122.722 119.300 0.115 0.000 2.782 42 C HA 0.764 5.224 4.460 -0.000 0.000 0.328 42 C C -1.808 173.215 174.990 0.055 0.000 1.145 42 C CA 0.151 59.238 59.018 0.114 0.000 1.358 42 C CB 1.169 28.968 27.740 0.098 0.000 1.841 42 C HN 1.022 nan 8.230 nan 0.000 0.477 43 D N 1.923 122.351 120.400 0.047 0.000 2.685 43 D HA 0.284 4.924 4.640 -0.000 0.000 0.236 43 D C 0.298 176.604 176.300 0.011 0.000 1.233 43 D CA -0.043 53.966 54.000 0.015 0.000 0.760 43 D CB 2.283 43.090 40.800 0.011 0.000 1.410 43 D HN 0.634 nan 8.370 nan 0.000 0.439 44 T N -0.856 113.692 114.554 -0.010 0.000 3.086 44 T HA 0.147 4.497 4.350 -0.000 0.000 0.250 44 T C 0.706 175.400 174.700 -0.011 0.000 1.074 44 T CA -0.307 61.786 62.100 -0.012 0.000 0.988 44 T CB 0.080 68.927 68.868 -0.035 0.000 0.988 44 T HN 0.228 nan 8.240 nan 0.000 0.530 45 N N 1.887 120.582 118.700 -0.008 0.000 2.469 45 N HA 0.216 4.956 4.740 -0.000 0.000 0.253 45 N C -2.309 173.201 175.510 0.000 0.000 0.970 45 N CA -1.974 51.073 53.050 -0.005 0.000 0.940 45 N CB 2.281 40.766 38.487 -0.004 0.000 1.128 45 N HN -0.145 nan 8.380 nan 0.000 0.503 46 P HA -0.194 nan 4.420 nan 0.000 0.214 46 P C 0.551 177.851 177.300 -0.001 0.000 1.169 46 P CA 1.804 64.904 63.100 -0.000 0.000 0.908 46 P CB 0.342 32.041 31.700 -0.001 0.000 0.791 47 E N -0.453 119.747 120.200 0.000 0.000 2.097 47 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 47 E C 2.078 178.679 176.600 0.002 0.000 1.000 47 E CA 1.596 57.996 56.400 0.001 0.000 0.804 47 E CB -0.842 28.859 29.700 0.002 0.000 0.740 47 E HN 0.208 nan 8.360 nan 0.000 0.454 48 A N 0.797 123.619 122.820 0.004 0.000 1.970 48 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 48 A C 2.085 179.673 177.584 0.007 0.000 1.170 48 A CA 0.481 52.523 52.037 0.007 0.000 0.645 48 A CB -0.368 18.637 19.000 0.010 0.000 0.816 48 A HN 0.189 nan 8.150 nan 0.000 0.447 49 L N 0.086 121.313 121.223 0.006 0.000 1.970 49 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 49 L C 2.373 179.243 176.870 -0.000 0.000 1.071 49 L CA 2.568 57.412 54.840 0.007 0.000 0.751 49 L CB -1.267 40.796 42.059 0.007 0.000 0.889 49 L HN 0.527 nan 8.230 nan 0.000 0.432 50 Q N -0.847 118.951 119.800 -0.004 0.000 1.967 50 Q HA -0.299 4.041 4.340 -0.000 0.000 0.210 50 Q C 2.207 178.204 176.000 -0.005 0.000 1.005 50 Q CA 2.824 58.622 55.803 -0.008 0.000 0.862 50 Q CB -0.591 28.143 28.738 -0.007 0.000 0.939 50 Q HN 0.691 nan 8.270 nan 0.000 0.417 51 A N 0.365 123.184 122.820 -0.002 0.000 1.929 51 A HA -0.330 3.990 4.320 -0.000 0.000 0.221 51 A C 2.195 179.780 177.584 0.002 0.000 1.211 51 A CA 2.421 54.459 52.037 0.001 0.000 0.657 51 A CB -1.232 17.770 19.000 0.004 0.000 0.827 51 A HN 0.548 nan 8.150 nan 0.000 0.462 52 A N -0.048 122.775 122.820 0.004 0.000 1.970 52 A HA -0.024 4.295 4.320 -0.000 0.000 0.216 52 A C 1.915 179.502 177.584 0.004 0.000 1.170 52 A CA 1.441 53.483 52.037 0.007 0.000 0.645 52 A CB -0.478 18.530 19.000 0.013 0.000 0.816 52 A HN 0.811 nan 8.150 nan 0.000 0.447 53 E N 0.079 120.278 120.200 -0.002 0.000 2.046 53 E HA 0.047 4.397 4.350 -0.000 0.000 0.190 53 E C 2.043 178.638 176.600 -0.009 0.000 0.982 53 E CA 0.879 57.273 56.400 -0.009 0.000 0.800 53 E CB -0.626 29.059 29.700 -0.024 0.000 0.756 53 E HN 0.365 nan 8.360 nan 0.000 0.449 54 A N 1.829 124.643 122.820 -0.009 0.000 1.954 54 A HA -0.274 4.046 4.320 -0.000 0.000 0.222 54 A C 2.491 180.073 177.584 -0.005 0.000 1.199 54 A CA 2.597 54.630 52.037 -0.008 0.000 0.657 54 A CB -0.956 18.040 19.000 -0.006 0.000 0.823 54 A HN 0.467 nan 8.150 nan 0.000 0.463 55 A N -1.995 120.824 122.820 -0.002 0.000 2.081 55 A HA 0.201 4.521 4.320 -0.000 0.000 0.214 55 A C 2.053 179.637 177.584 0.000 0.000 1.158 55 A CA 2.030 54.066 52.037 -0.000 0.000 0.724 55 A CB -0.347 18.655 19.000 0.002 0.000 0.826 55 A HN 0.921 nan 8.150 nan 0.000 0.463 56 T N -6.549 108.006 114.554 0.001 0.000 2.993 56 T HA 0.399 4.749 4.350 -0.000 0.000 0.260 56 T C 1.347 176.049 174.700 0.004 0.000 0.939 56 T CA 1.108 63.210 62.100 0.004 0.000 0.886 56 T CB -0.034 68.841 68.868 0.011 0.000 1.209 56 T HN 1.623 nan 8.240 nan 0.000 0.518 57 G N 2.015 110.814 108.800 -0.001 0.000 2.225 57 G HA2 0.004 3.964 3.960 -0.000 0.000 0.267 57 G HA3 0.004 3.964 3.960 -0.000 0.000 0.267 57 G C 0.330 175.228 174.900 -0.002 0.000 1.024 57 G CA 0.213 45.310 45.100 -0.006 0.000 0.784 57 G HN 1.247 nan 8.290 nan 0.000 0.507 58 A N -0.655 122.169 122.820 0.006 0.000 2.271 58 A HA 0.789 5.109 4.320 -0.000 0.000 0.288 58 A C 0.796 178.370 177.584 -0.016 0.000 1.094 58 A CA 0.001 52.048 52.037 0.018 0.000 0.828 58 A CB 0.472 19.502 19.000 0.050 0.000 1.091 58 A HN 0.721 nan 8.150 nan 0.000 0.493 59 R N 1.390 121.872 120.500 -0.029 0.000 2.267 59 R HA 0.309 4.649 4.340 -0.000 0.000 0.319 59 R C -2.553 173.590 176.300 -0.260 0.000 1.067 59 R CA -1.475 54.526 56.100 -0.165 0.000 0.936 59 R CB 0.571 30.775 30.300 -0.160 0.000 1.006 59 R HN 0.459 nan 8.270 nan 0.000 0.452 60 P HA 0.189 nan 4.420 nan 0.000 0.293 60 P C -1.287 175.796 177.300 -0.362 0.000 1.313 60 P CA -0.130 62.842 63.100 -0.213 0.000 0.787 60 P CB 0.670 32.288 31.700 -0.135 0.000 0.910 61 F N 0.950 120.901 119.950 0.003 0.000 2.520 61 F HA 0.272 4.799 4.527 -0.000 0.000 0.322 61 F C 1.534 177.332 175.800 -0.003 0.000 1.103 61 F CA -0.514 57.487 58.000 0.001 0.000 0.926 61 F CB 2.059 41.061 39.000 0.003 0.000 1.154 61 F HN 0.232 nan 8.300 nan 0.000 0.453 62 S N 0.381 116.185 115.700 0.174 0.000 2.622 62 S HA 0.410 4.879 4.470 -0.000 0.000 0.236 62 S C -0.154 174.490 174.600 0.073 0.000 0.956 62 S CA 0.294 58.549 58.200 0.091 0.000 0.971 62 S CB -0.618 62.612 63.200 0.051 0.000 0.782 62 S HN 0.729 nan 8.310 nan 0.000 0.468 63 S N -0.378 115.378 115.700 0.092 0.000 2.611 63 S HA 0.439 4.908 4.470 -0.000 0.000 0.270 63 S C -0.079 174.528 174.600 0.011 0.000 1.131 63 S CA -0.639 57.585 58.200 0.039 0.000 0.826 63 S CB 0.480 63.694 63.200 0.023 0.000 1.095 63 S HN 0.296 nan 8.310 nan 0.000 0.461 64 L N 2.100 123.314 121.223 -0.015 0.000 2.179 64 L HA 0.134 4.474 4.340 -0.000 0.000 0.208 64 L C 2.517 179.335 176.870 -0.086 0.000 1.096 64 L CA 2.693 57.503 54.840 -0.050 0.000 0.779 64 L CB -0.888 41.157 42.059 -0.024 0.000 0.922 64 L HN 0.985 nan 8.230 nan 0.000 0.443 65 S N -1.558 114.110 115.700 -0.052 0.000 2.371 65 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 65 S C 1.714 176.260 174.600 -0.092 0.000 1.029 65 S CA 0.988 59.153 58.200 -0.059 0.000 0.978 65 S CB -0.734 62.450 63.200 -0.027 0.000 0.833 65 S HN 0.451 nan 8.310 nan 0.000 0.466 66 D N 1.630 121.990 120.400 -0.066 0.000 2.123 66 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 66 D C 1.866 177.970 176.300 -0.327 0.000 0.992 66 D CA 1.469 55.435 54.000 -0.056 0.000 0.833 66 D CB -0.453 40.411 40.800 0.106 0.000 0.954 66 D HN 0.529 nan 8.370 nan 0.000 0.455 67 M N -0.255 119.007 119.600 -0.563 0.000 2.213 67 M HA -0.107 4.372 4.480 -0.000 0.000 0.263 67 M C 1.669 177.550 176.300 -0.698 0.000 1.062 67 M CA 1.184 55.724 55.300 -1.267 0.000 1.105 67 M CB 0.129 32.247 32.600 -0.803 0.000 1.385 67 M HN -0.021 nan 8.290 nan 0.000 0.417 68 L N -0.382 120.631 121.223 -0.351 0.000 2.162 68 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 68 L C 2.741 179.518 176.870 -0.155 0.000 1.086 68 L CA 0.742 55.459 54.840 -0.205 0.000 0.778 68 L CB -0.784 41.199 42.059 -0.127 0.000 0.928 68 L HN 0.389 nan 8.230 nan 0.000 0.446 69 A N -0.218 122.518 122.820 -0.140 0.000 1.877 69 A HA -0.255 4.064 4.320 -0.000 0.000 0.216 69 A C 2.150 179.694 177.584 -0.066 0.000 1.186 69 A CA 1.811 53.800 52.037 -0.079 0.000 0.620 69 A CB -0.348 18.623 19.000 -0.048 0.000 0.822 69 A HN 0.452 nan 8.150 nan 0.000 0.443 70 Q N -1.028 118.715 119.800 -0.097 0.000 2.373 70 Q HA 0.226 4.566 4.340 -0.000 0.000 0.210 70 Q C 1.280 177.294 176.000 0.023 0.000 0.913 70 Q CA 0.320 56.131 55.803 0.013 0.000 0.911 70 Q CB 0.189 29.043 28.738 0.193 0.000 1.040 70 Q HN 0.615 nan 8.270 nan 0.000 0.521 71 G N 0.988 109.708 108.800 -0.133 0.000 2.557 71 G HA2 0.210 4.169 3.960 -0.000 0.000 0.292 71 G HA3 0.210 4.169 3.960 -0.000 0.000 0.292 71 G C -0.122 174.768 174.900 -0.017 0.000 1.237 71 G CA -0.359 44.733 45.100 -0.014 0.000 0.978 71 G HN 0.493 nan 8.290 nan 0.000 0.498 72 N N -1.912 116.797 118.700 0.015 0.000 2.301 72 N HA 0.383 5.123 4.740 -0.000 0.000 0.247 72 N C 0.321 175.829 175.510 -0.003 0.000 1.347 72 N CA -0.278 52.772 53.050 -0.001 0.000 0.844 72 N CB 0.885 39.379 38.487 0.012 0.000 1.332 72 N HN 0.595 nan 8.380 nan 0.000 0.494 73 A N 0.718 123.539 122.820 0.003 0.000 2.546 73 A HA 0.038 4.358 4.320 -0.000 0.000 0.243 73 A C 0.830 178.395 177.584 -0.031 0.000 1.063 73 A CA 0.035 52.070 52.037 -0.003 0.000 0.757 73 A CB 0.227 19.247 19.000 0.033 0.000 0.991 73 A HN 0.389 nan 8.150 nan 0.000 0.503 74 D N 1.143 121.506 120.400 -0.061 0.000 2.218 74 D HA 0.071 4.711 4.640 -0.000 0.000 0.204 74 D C 0.688 176.994 176.300 0.010 0.000 0.976 74 D CA 1.995 55.976 54.000 -0.032 0.000 0.853 74 D CB 0.005 40.761 40.800 -0.073 0.000 0.939 74 D HN 0.723 nan 8.370 nan 0.000 0.481 75 A N 0.513 123.300 122.820 -0.054 0.000 2.465 75 A HA 0.508 4.827 4.320 -0.000 0.000 0.292 75 A C -0.963 176.717 177.584 0.160 0.000 1.041 75 A CA -0.628 51.447 52.037 0.064 0.000 0.718 75 A CB 1.149 20.173 19.000 0.039 0.000 1.266 75 A HN 0.023 nan 8.150 nan 0.000 0.403 76 L N 2.762 124.071 121.223 0.143 0.000 2.276 76 L HA 0.447 4.787 4.340 -0.000 0.000 0.286 76 L C -0.435 176.513 176.870 0.130 0.000 1.061 76 L CA -0.867 54.047 54.840 0.123 0.000 0.807 76 L CB 1.528 43.614 42.059 0.046 0.000 1.177 76 L HN 0.454 nan 8.230 nan 0.000 0.429 77 V N 5.393 125.368 119.914 0.102 0.000 2.383 77 V HA 0.272 4.392 4.120 -0.000 0.000 0.275 77 V C 0.311 176.337 176.094 -0.114 0.000 1.036 77 V CA -0.402 61.892 62.300 -0.010 0.000 0.889 77 V CB 1.455 33.227 31.823 -0.085 0.000 0.985 77 V HN 0.498 nan 8.190 nan 0.000 0.459 78 L N 4.821 125.942 121.223 -0.170 0.000 2.257 78 L HA 0.616 4.956 4.340 -0.000 0.000 0.290 78 L C 0.718 177.424 176.870 -0.273 0.000 1.044 78 L CA -0.158 54.553 54.840 -0.215 0.000 0.810 78 L CB 1.161 43.043 42.059 -0.295 0.000 1.193 78 L HN 0.723 nan 8.230 nan 0.000 0.425 79 A N 1.898 124.628 122.820 -0.149 0.000 2.676 79 A HA 0.361 4.680 4.320 -0.000 0.000 0.297 79 A C 0.582 178.173 177.584 0.012 0.000 1.132 79 A CA -0.386 51.617 52.037 -0.057 0.000 0.972 79 A CB -0.098 18.849 19.000 -0.088 0.000 1.197 79 A HN 0.655 nan 8.150 nan 0.000 0.524 80 T N -2.068 112.514 114.554 0.045 0.000 2.849 80 T HA 0.528 4.878 4.350 -0.000 0.000 0.276 80 T C -2.839 171.711 174.700 -0.251 0.000 0.971 80 T CA -2.070 59.977 62.100 -0.088 0.000 0.949 80 T CB -0.027 68.808 68.868 -0.056 0.000 1.093 80 T HN 0.035 nan 8.240 nan 0.000 0.545 81 P HA 0.076 nan 4.420 nan 0.000 0.261 81 P C 0.575 177.480 177.300 -0.658 0.000 1.173 81 P CA 0.203 62.496 63.100 -1.344 0.000 0.760 81 P CB 0.220 31.118 31.700 -1.336 0.000 0.783 82 S N 2.594 117.975 115.700 -0.531 0.000 2.419 82 S HA -0.116 4.353 4.470 -0.000 0.000 0.233 82 S C 2.116 176.455 174.600 -0.435 0.000 1.016 82 S CA 1.446 59.186 58.200 -0.768 0.000 0.974 82 S CB -0.774 62.307 63.200 -0.198 0.000 0.786 82 S HN 0.716 nan 8.310 nan 0.000 0.492 83 G N 0.794 109.627 108.800 0.055 0.000 2.679 83 G HA2 0.050 4.009 3.960 -0.000 0.000 0.212 83 G HA3 0.050 4.009 3.960 -0.000 0.000 0.212 83 G C 1.097 176.237 174.900 0.400 0.000 1.137 83 G CA 0.167 45.428 45.100 0.268 0.000 0.787 83 G HN 0.468 nan 8.290 nan 0.000 0.534 84 L N -0.857 120.529 121.223 0.272 0.000 2.554 84 L HA 0.207 4.547 4.340 -0.000 0.000 0.225 84 L C 2.252 179.278 176.870 0.259 0.000 1.104 84 L CA -0.007 55.029 54.840 0.325 0.000 0.866 84 L CB -0.246 41.894 42.059 0.136 0.000 1.047 84 L HN 0.290 nan 8.230 nan 0.000 0.468 85 H N 0.629 119.742 119.070 0.073 0.000 2.319 85 H HA -0.157 4.399 4.556 -0.000 0.000 0.297 85 H C -0.598 174.682 175.328 -0.081 0.000 1.097 85 H CA 1.410 57.456 56.048 -0.004 0.000 1.285 85 H CB -0.929 28.824 29.762 -0.016 0.000 1.368 85 H HN 0.316 nan 8.280 nan 0.000 0.495 86 P HA -0.173 nan 4.420 nan 0.000 0.218 86 P C 0.779 177.804 177.300 -0.458 0.000 1.152 86 P CA 1.306 64.176 63.100 -0.384 0.000 0.826 86 P CB -0.298 30.999 31.700 -0.672 0.000 0.790 87 W N 0.806 122.144 121.300 0.064 0.000 2.381 87 W HA -0.055 4.604 4.660 -0.000 0.000 0.301 87 W C 2.768 179.307 176.519 0.033 0.000 1.205 87 W CA 0.542 57.915 57.345 0.046 0.000 1.285 87 W CB -1.266 28.233 29.460 0.065 0.000 1.133 87 W HN 0.005 nan 8.180 nan 0.000 0.521 88 Q N 0.364 120.291 119.800 0.212 0.000 2.061 88 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 88 Q C 2.484 178.514 176.000 0.050 0.000 0.984 88 Q CA 1.766 57.638 55.803 0.115 0.000 0.846 88 Q CB -0.752 28.044 28.738 0.097 0.000 0.902 88 Q HN 0.340 nan 8.270 nan 0.000 0.421 89 A N 0.947 123.774 122.820 0.012 0.000 1.933 89 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 89 A C 2.057 179.624 177.584 -0.028 0.000 1.175 89 A CA 1.180 53.203 52.037 -0.024 0.000 0.628 89 A CB -0.628 18.338 19.000 -0.057 0.000 0.814 89 A HN 0.307 nan 8.150 nan 0.000 0.444 90 I N -0.744 119.810 120.570 -0.027 0.000 2.226 90 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 90 I C 2.578 178.710 176.117 0.025 0.000 1.100 90 I CA 1.801 63.097 61.300 -0.007 0.000 1.374 90 I CB -0.324 37.689 38.000 0.022 0.000 1.057 90 I HN 0.548 nan 8.210 nan 0.000 0.413 91 E N 1.012 121.245 120.200 0.056 0.000 2.051 91 E HA -0.190 4.159 4.350 -0.000 0.000 0.192 91 E C 2.328 178.929 176.600 0.001 0.000 0.991 91 E CA 1.494 57.916 56.400 0.038 0.000 0.799 91 E CB 0.123 29.855 29.700 0.053 0.000 0.748 91 E HN 0.237 nan 8.360 nan 0.000 0.449 92 V N 1.362 121.273 119.914 -0.005 0.000 2.332 92 V HA -0.290 3.829 4.120 -0.000 0.000 0.248 92 V C 2.474 178.543 176.094 -0.042 0.000 1.055 92 V CA 1.899 64.184 62.300 -0.025 0.000 1.038 92 V CB -0.792 31.021 31.823 -0.016 0.000 0.651 92 V HN 0.472 nan 8.190 nan 0.000 0.450 93 A N -1.172 121.624 122.820 -0.039 0.000 2.019 93 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 93 A C 2.150 179.701 177.584 -0.054 0.000 1.164 93 A CA 1.662 53.665 52.037 -0.056 0.000 0.644 93 A CB -0.403 18.565 19.000 -0.053 0.000 0.805 93 A HN 0.644 nan 8.150 nan 0.000 0.449 94 Q N -1.019 118.760 119.800 -0.035 0.000 2.230 94 Q HA 0.073 4.413 4.340 -0.000 0.000 0.202 94 Q C 1.946 177.923 176.000 -0.038 0.000 0.963 94 Q CA 0.952 56.738 55.803 -0.029 0.000 0.866 94 Q CB -0.184 28.549 28.738 -0.010 0.000 0.931 94 Q HN 0.656 nan 8.270 nan 0.000 0.452 95 A N -0.091 122.702 122.820 -0.046 0.000 2.251 95 A HA 0.334 4.653 4.320 -0.000 0.000 0.209 95 A C 1.265 178.805 177.584 -0.073 0.000 1.187 95 A CA 0.617 52.621 52.037 -0.055 0.000 0.823 95 A CB -0.199 18.766 19.000 -0.058 0.000 0.846 95 A HN 0.392 nan 8.150 nan 0.000 0.486 96 G N -0.224 108.524 108.800 -0.087 0.000 2.160 96 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 96 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 96 G C 0.012 174.797 174.900 -0.191 0.000 1.022 96 G CA 0.210 45.237 45.100 -0.121 0.000 0.741 96 G HN 0.532 nan 8.290 nan 0.000 0.508 97 R N -0.301 120.086 120.500 -0.189 0.000 2.873 97 R HA 0.554 4.894 4.340 -0.000 0.000 0.264 97 R C 0.094 176.244 176.300 -0.249 0.000 1.026 97 R CA -0.933 55.021 56.100 -0.243 0.000 1.002 97 R CB 0.735 30.971 30.300 -0.107 0.000 1.174 97 R HN 0.385 nan 8.270 nan 0.000 0.488 98 H N -0.087 118.988 119.070 0.008 0.000 2.603 98 H HA 0.313 4.869 4.556 -0.000 0.000 0.370 98 H C -0.149 175.229 175.328 0.084 0.000 1.225 98 H CA -0.178 55.899 56.048 0.049 0.000 1.410 98 H CB 1.095 30.920 29.762 0.106 0.000 1.495 98 H HN 0.059 nan 8.280 nan 0.000 0.602 99 V N 2.193 122.255 119.914 0.246 0.000 2.577 99 V HA 0.136 4.256 4.120 -0.000 0.000 0.303 99 V C -0.228 176.039 176.094 0.288 0.000 1.042 99 V CA -0.772 61.633 62.300 0.175 0.000 0.872 99 V CB 2.070 33.929 31.823 0.060 0.000 0.998 99 V HN 0.423 nan 8.190 nan 0.000 0.423 100 V N 3.660 123.721 119.914 0.244 0.000 2.313 100 V HA 0.415 4.535 4.120 -0.000 0.000 0.278 100 V C 0.361 176.482 176.094 0.045 0.000 1.017 100 V CA -0.152 62.282 62.300 0.223 0.000 0.823 100 V CB 1.539 33.446 31.823 0.139 0.000 1.010 100 V HN 0.870 nan 8.190 nan 0.000 0.443 101 S N 3.845 119.546 115.700 0.002 0.000 2.525 101 S HA 0.413 4.883 4.470 -0.000 0.000 0.278 101 S C 0.021 174.518 174.600 -0.173 0.000 1.234 101 S CA -0.566 57.527 58.200 -0.178 0.000 1.058 101 S CB 1.013 64.113 63.200 -0.166 0.000 0.983 101 S HN 0.714 nan 8.310 nan 0.000 0.495 102 E N 2.137 122.155 120.200 -0.303 0.000 2.409 102 E HA 0.177 4.527 4.350 -0.000 0.000 0.257 102 E C -0.167 176.463 176.600 0.050 0.000 1.150 102 E CA -0.256 56.115 56.400 -0.049 0.000 0.942 102 E CB 0.531 30.282 29.700 0.086 0.000 0.979 102 E HN 0.634 nan 8.360 nan 0.000 0.447 103 K N 1.596 122.046 120.400 0.083 0.000 2.118 103 K HA 0.400 4.720 4.320 -0.000 0.000 0.264 103 K C -2.490 174.199 176.600 0.148 0.000 1.000 103 K CA -2.033 54.290 56.287 0.059 0.000 0.929 103 K CB -0.553 31.875 32.500 -0.120 0.000 1.021 103 K HN 0.088 nan 8.250 nan 0.000 0.463 104 P HA 0.042 nan 4.420 nan 0.000 0.272 104 P C 0.573 177.983 177.300 0.183 0.000 1.223 104 P CA -0.407 62.745 63.100 0.087 0.000 0.784 104 P CB 0.637 32.383 31.700 0.076 0.000 0.923 105 M N 0.264 119.939 119.600 0.125 0.000 2.374 105 M HA 0.211 4.690 4.480 -0.000 0.000 0.264 105 M C 0.414 176.795 176.300 0.135 0.000 1.067 105 M CA 1.229 56.617 55.300 0.147 0.000 1.103 105 M CB -0.140 32.484 32.600 0.040 0.000 1.402 105 M HN 0.272 nan 8.290 nan 0.000 0.444 106 A N 0.289 123.152 122.820 0.072 0.000 2.609 106 A HA 0.527 4.847 4.320 -0.000 0.000 0.291 106 A C 0.470 178.086 177.584 0.053 0.000 1.096 106 A CA -0.104 51.947 52.037 0.023 0.000 0.684 106 A CB 0.682 19.657 19.000 -0.043 0.000 1.282 106 A HN 0.361 nan 8.150 nan 0.000 0.412 107 T N -1.767 112.827 114.554 0.066 0.000 3.081 107 T HA 0.298 4.648 4.350 -0.000 0.000 0.250 107 T C 0.587 175.361 174.700 0.123 0.000 1.100 107 T CA 0.487 62.659 62.100 0.119 0.000 1.038 107 T CB -0.213 68.746 68.868 0.152 0.000 0.962 107 T HN 0.581 nan 8.240 nan 0.000 0.516 108 R N -0.508 120.048 120.500 0.093 0.000 2.628 108 R HA 0.371 4.711 4.340 -0.000 0.000 0.288 108 R C 0.355 176.733 176.300 0.130 0.000 0.980 108 R CA -0.924 55.244 56.100 0.113 0.000 0.891 108 R CB 1.290 31.646 30.300 0.093 0.000 1.188 108 R HN 0.230 nan 8.270 nan 0.000 0.450 109 W N 3.440 124.719 121.300 -0.034 0.000 2.318 109 W HA -0.240 4.420 4.660 -0.000 0.000 0.313 109 W C 0.607 177.096 176.519 -0.051 0.000 1.221 109 W CA 1.898 59.214 57.345 -0.048 0.000 1.266 109 W CB 0.365 29.795 29.460 -0.050 0.000 1.150 109 W HN 0.722 nan 8.180 nan 0.000 0.496 110 E N 0.035 120.175 120.200 -0.101 0.000 2.150 110 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 110 E C 1.569 178.016 176.600 -0.256 0.000 0.985 110 E CA 1.502 57.764 56.400 -0.231 0.000 0.814 110 E CB -0.229 29.437 29.700 -0.057 0.000 0.752 110 E HN 0.199 nan 8.360 nan 0.000 0.466 111 D N -0.147 120.135 120.400 -0.196 0.000 2.144 111 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 111 D C 1.902 177.979 176.300 -0.372 0.000 0.984 111 D CA 1.199 54.992 54.000 -0.343 0.000 0.834 111 D CB -0.578 40.052 40.800 -0.284 0.000 0.955 111 D HN 0.262 nan 8.370 nan 0.000 0.465 112 G N 0.670 109.289 108.800 -0.302 0.000 2.408 112 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 112 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 112 G C 1.607 176.275 174.900 -0.387 0.000 1.150 112 G CA 0.411 45.339 45.100 -0.287 0.000 0.776 112 G HN 0.236 nan 8.290 nan 0.000 0.542 113 K N -0.200 119.868 120.400 -0.553 0.000 2.097 113 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 113 K C 2.596 178.998 176.600 -0.329 0.000 1.049 113 K CA 0.690 56.664 56.287 -0.522 0.000 0.933 113 K CB -0.107 32.000 32.500 -0.654 0.000 0.717 113 K HN 0.127 nan 8.250 nan 0.000 0.442 114 R N 0.559 120.873 120.500 -0.310 0.000 2.092 114 R HA -0.010 4.330 4.340 -0.000 0.000 0.231 114 R C 2.263 178.422 176.300 -0.236 0.000 1.119 114 R CA 1.256 57.209 56.100 -0.246 0.000 0.970 114 R CB -0.030 30.100 30.300 -0.283 0.000 0.864 114 R HN 0.158 nan 8.270 nan 0.000 0.440 115 M N -0.508 118.926 119.600 -0.277 0.000 2.159 115 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 115 M C 2.098 178.300 176.300 -0.164 0.000 1.063 115 M CA 1.310 56.477 55.300 -0.222 0.000 1.110 115 M CB 0.076 32.550 32.600 -0.210 0.000 1.374 115 M HN 0.008 nan 8.290 nan 0.000 0.411 116 V N 0.543 120.353 119.914 -0.173 0.000 2.591 116 V HA -0.218 3.902 4.120 -0.000 0.000 0.249 116 V C 2.279 178.301 176.094 -0.120 0.000 1.053 116 V CA 1.760 63.976 62.300 -0.140 0.000 1.068 116 V CB -0.686 31.048 31.823 -0.148 0.000 0.689 116 V HN 0.489 nan 8.190 nan 0.000 0.462 117 K N 1.354 121.676 120.400 -0.130 0.000 2.001 117 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 117 K C 2.181 178.731 176.600 -0.084 0.000 1.048 117 K CA 1.797 58.023 56.287 -0.102 0.000 0.932 117 K CB -0.520 31.917 32.500 -0.104 0.000 0.715 117 K HN 0.300 nan 8.250 nan 0.000 0.437 118 A N 1.060 123.826 122.820 -0.090 0.000 1.883 118 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 118 A C 2.463 180.006 177.584 -0.067 0.000 1.186 118 A CA 1.788 53.783 52.037 -0.070 0.000 0.624 118 A CB -1.187 17.770 19.000 -0.071 0.000 0.822 118 A HN 0.626 nan 8.150 nan 0.000 0.444 119 C N -0.635 118.618 119.300 -0.078 0.000 2.435 119 C HA -0.065 4.395 4.460 -0.000 0.000 0.279 119 C C 2.357 177.308 174.990 -0.064 0.000 1.321 119 C CA 0.863 59.839 59.018 -0.071 0.000 1.752 119 C CB -1.187 26.506 27.740 -0.078 0.000 1.959 119 C HN 0.589 nan 8.230 nan 0.000 0.500 120 D N 0.537 120.897 120.400 -0.067 0.000 2.104 120 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 120 D C 2.085 178.357 176.300 -0.047 0.000 0.994 120 D CA 1.346 55.312 54.000 -0.057 0.000 0.830 120 D CB -0.480 40.286 40.800 -0.057 0.000 0.959 120 D HN 0.602 nan 8.370 nan 0.000 0.452 121 E N -0.036 120.135 120.200 -0.047 0.000 2.106 121 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 121 E C 1.655 178.233 176.600 -0.038 0.000 0.984 121 E CA 0.854 57.231 56.400 -0.039 0.000 0.806 121 E CB 0.058 29.735 29.700 -0.038 0.000 0.750 121 E HN 0.164 nan 8.360 nan 0.000 0.458 122 A N -0.103 122.691 122.820 -0.045 0.000 2.251 122 A HA 0.243 4.563 4.320 -0.000 0.000 0.209 122 A C 1.546 179.099 177.584 -0.052 0.000 1.187 122 A CA 0.715 52.722 52.037 -0.050 0.000 0.823 122 A CB -0.388 18.576 19.000 -0.060 0.000 0.846 122 A HN 0.369 nan 8.150 nan 0.000 0.486 123 G N -0.692 108.083 108.800 -0.041 0.000 2.305 123 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.287 123 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.287 123 G C 0.045 174.936 174.900 -0.016 0.000 1.036 123 G CA 0.501 45.585 45.100 -0.027 0.000 0.887 123 G HN 0.778 nan 8.290 nan 0.000 0.505 124 V N -0.655 119.240 119.914 -0.031 0.000 2.769 124 V HA 0.681 4.801 4.120 -0.000 0.000 0.312 124 V C 0.800 176.942 176.094 0.079 0.000 1.058 124 V CA -1.314 60.985 62.300 -0.001 0.000 0.952 124 V CB 1.862 33.603 31.823 -0.137 0.000 1.019 124 V HN 0.349 nan 8.190 nan 0.000 0.445 125 R N 2.159 122.839 120.500 0.299 0.000 2.491 125 R HA 0.487 4.827 4.340 -0.000 0.000 0.283 125 R C -0.845 175.363 176.300 -0.153 0.000 1.072 125 R CA -0.266 55.797 56.100 -0.062 0.000 1.048 125 R CB 0.478 30.657 30.300 -0.201 0.000 0.983 125 R HN 0.473 nan 8.270 nan 0.000 0.450 126 L N 5.061 126.074 121.223 -0.351 0.000 2.372 126 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 126 L C -1.665 174.977 176.870 -0.381 0.000 0.989 126 L CA -0.331 54.368 54.840 -0.234 0.000 0.841 126 L CB 0.670 42.645 42.059 -0.140 0.000 1.225 126 L HN 0.444 nan 8.230 nan 0.000 0.414 127 F N 4.348 124.314 119.950 0.026 0.000 2.421 127 F HA 0.680 5.206 4.527 -0.000 0.000 0.337 127 F C 0.179 176.002 175.800 0.038 0.000 1.105 127 F CA -0.755 57.279 58.000 0.057 0.000 1.049 127 F CB 1.958 41.014 39.000 0.093 0.000 1.139 127 F HN 0.126 nan 8.300 nan 0.000 0.479 128 V N 3.661 123.691 119.914 0.194 0.000 2.417 128 V HA 0.305 4.424 4.120 -0.000 0.000 0.291 128 V C -0.340 175.686 176.094 -0.113 0.000 1.024 128 V CA -1.050 61.272 62.300 0.037 0.000 0.861 128 V CB 1.711 33.532 31.823 -0.004 0.000 0.985 128 V HN 0.487 nan 8.190 nan 0.000 0.436 129 V N 6.319 126.074 119.914 -0.266 0.000 2.421 129 V HA 0.194 4.313 4.120 -0.000 0.000 0.271 129 V C 0.482 176.279 176.094 -0.494 0.000 1.031 129 V CA 0.047 61.929 62.300 -0.697 0.000 1.032 129 V CB 0.392 31.995 31.823 -0.367 0.000 1.009 129 V HN 0.730 nan 8.190 nan 0.000 0.477 130 K N 5.629 125.674 120.400 -0.592 0.000 2.877 130 K HA 0.186 4.505 4.320 -0.000 0.000 0.176 130 K C 1.271 177.659 176.600 -0.353 0.000 1.075 130 K CA -0.375 55.710 56.287 -0.337 0.000 0.939 130 K CB 1.208 33.548 32.500 -0.266 0.000 1.237 130 K HN 0.752 nan 8.250 nan 0.000 0.607 131 Q N 0.400 119.950 119.800 -0.416 0.000 2.135 131 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 131 Q C 0.544 176.415 176.000 -0.215 0.000 0.981 131 Q CA 1.618 57.231 55.803 -0.317 0.000 0.856 131 Q CB -0.128 28.321 28.738 -0.481 0.000 0.902 131 Q HN 0.154 nan 8.270 nan 0.000 0.425 132 N N 1.343 119.912 118.700 -0.219 0.000 2.258 132 N HA -0.129 4.611 4.740 -0.000 0.000 0.187 132 N C 1.561 176.988 175.510 -0.138 0.000 1.012 132 N CA 1.113 54.054 53.050 -0.182 0.000 0.870 132 N CB -0.296 38.054 38.487 -0.228 0.000 0.977 132 N HN 0.381 nan 8.380 nan 0.000 0.434 133 R N 0.128 120.472 120.500 -0.259 0.000 2.293 133 R HA 0.052 4.392 4.340 -0.000 0.000 0.219 133 R C 0.922 177.159 176.300 -0.105 0.000 1.091 133 R CA 0.617 56.458 56.100 -0.431 0.000 1.004 133 R CB 0.097 29.831 30.300 -0.944 0.000 0.865 133 R HN 0.223 nan 8.270 nan 0.000 0.469 134 R N 0.376 120.850 120.500 -0.043 0.000 2.432 134 R HA 0.116 4.456 4.340 -0.000 0.000 0.260 134 R C -0.284 176.059 176.300 0.072 0.000 0.935 134 R CA -0.262 55.862 56.100 0.040 0.000 1.080 134 R CB 0.093 30.413 30.300 0.033 0.000 1.155 134 R HN 0.116 nan 8.270 nan 0.000 0.531 135 N N 1.432 120.175 118.700 0.073 0.000 2.353 135 N HA -0.072 4.667 4.740 -0.000 0.000 0.248 135 N C 1.043 176.631 175.510 0.131 0.000 1.240 135 N CA 0.354 53.465 53.050 0.103 0.000 0.862 135 N CB 0.701 39.258 38.487 0.117 0.000 1.086 135 N HN 0.089 nan 8.380 nan 0.000 0.453 136 A N 1.846 124.735 122.820 0.114 0.000 1.930 136 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 136 A C 2.120 179.773 177.584 0.114 0.000 1.175 136 A CA 1.905 54.005 52.037 0.106 0.000 0.627 136 A CB -1.170 17.881 19.000 0.085 0.000 0.815 136 A HN 0.809 nan 8.150 nan 0.000 0.443 137 T N -0.641 113.988 114.554 0.124 0.000 2.635 137 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 137 T C 1.828 176.647 174.700 0.198 0.000 1.040 137 T CA 1.645 63.831 62.100 0.144 0.000 1.156 137 T CB -0.764 68.198 68.868 0.157 0.000 0.863 137 T HN 0.287 nan 8.240 nan 0.000 0.430 138 L N 0.591 121.943 121.223 0.215 0.000 2.131 138 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 138 L C 3.315 180.348 176.870 0.271 0.000 1.092 138 L CA 1.120 56.123 54.840 0.272 0.000 0.759 138 L CB -0.636 41.627 42.059 0.341 0.000 0.903 138 L HN 0.277 nan 8.230 nan 0.000 0.435 139 Q N -0.057 119.892 119.800 0.249 0.000 2.124 139 Q HA -0.138 4.201 4.340 -0.000 0.000 0.202 139 Q C 2.374 178.471 176.000 0.162 0.000 0.977 139 Q CA 1.277 57.214 55.803 0.223 0.000 0.850 139 Q CB -0.232 28.615 28.738 0.182 0.000 0.901 139 Q HN 0.545 nan 8.270 nan 0.000 0.429 140 L N -0.105 121.221 121.223 0.172 0.000 2.046 140 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 140 L C 2.335 179.416 176.870 0.351 0.000 1.077 140 L CA 0.879 55.842 54.840 0.206 0.000 0.747 140 L CB -0.375 41.754 42.059 0.117 0.000 0.896 140 L HN 0.060 nan 8.230 nan 0.000 0.432 141 V N -0.184 119.936 119.914 0.344 0.000 2.358 141 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 141 V C 2.466 178.628 176.094 0.113 0.000 1.047 141 V CA 1.708 64.190 62.300 0.304 0.000 1.035 141 V CB -0.521 31.447 31.823 0.242 0.000 0.658 141 V HN 0.360 nan 8.190 nan 0.000 0.452 142 K N 0.915 121.313 120.400 -0.004 0.000 2.063 142 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 142 K C 2.088 178.635 176.600 -0.089 0.000 1.048 142 K CA 1.723 57.898 56.287 -0.187 0.000 0.928 142 K CB -0.324 31.997 32.500 -0.299 0.000 0.713 142 K HN 0.354 nan 8.250 nan 0.000 0.442 143 K N -0.437 119.956 120.400 -0.011 0.000 2.031 143 K HA 0.009 4.328 4.320 -0.000 0.000 0.205 143 K C 2.074 178.628 176.600 -0.077 0.000 1.049 143 K CA 0.903 57.172 56.287 -0.029 0.000 0.939 143 K CB -0.296 32.197 32.500 -0.012 0.000 0.717 143 K HN 0.225 nan 8.250 nan 0.000 0.438 144 A N 1.852 124.625 122.820 -0.079 0.000 1.894 144 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 144 A C 2.118 179.681 177.584 -0.035 0.000 1.237 144 A CA 2.065 53.989 52.037 -0.188 0.000 0.660 144 A CB -0.974 17.931 19.000 -0.159 0.000 0.835 144 A HN 0.265 nan 8.150 nan 0.000 0.461 145 I N -1.048 119.587 120.570 0.108 0.000 2.179 145 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 145 I C 2.564 178.665 176.117 -0.027 0.000 1.088 145 I CA 1.777 63.122 61.300 0.075 0.000 1.357 145 I CB -0.482 37.454 38.000 -0.107 0.000 1.051 145 I HN 0.437 nan 8.210 nan 0.000 0.409 146 E N 0.384 120.547 120.200 -0.061 0.000 2.097 146 E HA -0.302 4.048 4.350 -0.000 0.000 0.196 146 E C 1.937 178.513 176.600 -0.040 0.000 1.000 146 E CA 1.323 57.690 56.400 -0.054 0.000 0.804 146 E CB -0.075 29.597 29.700 -0.047 0.000 0.740 146 E HN 0.515 nan 8.360 nan 0.000 0.454 147 Q N -1.168 118.601 119.800 -0.051 0.000 2.415 147 Q HA 0.094 4.434 4.340 -0.000 0.000 0.206 147 Q C 0.847 176.814 176.000 -0.055 0.000 0.946 147 Q CA 0.524 56.299 55.803 -0.047 0.000 0.951 147 Q CB 0.870 29.579 28.738 -0.047 0.000 1.026 147 Q HN 0.407 nan 8.270 nan 0.000 0.510 148 G N 0.666 109.438 108.800 -0.047 0.000 2.157 148 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.248 148 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.248 148 G C 0.808 175.677 174.900 -0.052 0.000 0.979 148 G CA 0.328 45.405 45.100 -0.037 0.000 0.650 148 G HN 0.363 nan 8.290 nan 0.000 0.529 149 R N -0.903 119.523 120.500 -0.124 0.000 2.152 149 R HA 0.078 4.418 4.340 -0.000 0.000 0.232 149 R C 1.998 178.221 176.300 -0.129 0.000 1.117 149 R CA 1.464 57.411 56.100 -0.255 0.000 0.981 149 R CB -0.301 29.577 30.300 -0.703 0.000 0.870 149 R HN 0.459 nan 8.270 nan 0.000 0.451 150 F N 0.439 120.368 119.950 -0.036 0.000 2.367 150 F HA 0.097 4.624 4.527 -0.000 0.000 0.298 150 F C 1.913 177.624 175.800 -0.148 0.000 1.094 150 F CA 0.984 58.956 58.000 -0.047 0.000 1.409 150 F CB -0.292 38.619 39.000 -0.148 0.000 1.064 150 F HN 0.202 nan 8.300 nan 0.000 0.528 151 G N 0.321 109.135 108.800 0.023 0.000 2.569 151 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.259 151 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.259 151 G C -0.180 174.620 174.900 -0.166 0.000 1.263 151 G CA -0.240 44.822 45.100 -0.064 0.000 0.928 151 G HN 0.367 nan 8.290 nan 0.000 0.572 152 R N 0.110 120.462 120.500 -0.247 0.000 2.538 152 R HA 0.342 4.682 4.340 -0.000 0.000 0.282 152 R C 0.790 176.630 176.300 -0.767 0.000 1.009 152 R CA 0.249 56.097 56.100 -0.420 0.000 1.063 152 R CB -0.178 29.948 30.300 -0.289 0.000 0.945 152 R HN 0.431 nan 8.270 nan 0.000 0.414 153 I N 6.092 126.244 120.570 -0.697 0.000 2.396 153 I HA 0.090 4.259 4.170 -0.000 0.000 0.292 153 I C -0.028 175.795 176.117 -0.491 0.000 0.999 153 I CA -0.254 60.636 61.300 -0.683 0.000 1.310 153 I CB 1.007 38.581 38.000 -0.710 0.000 1.404 153 I HN 0.772 nan 8.210 nan 0.000 0.496 154 Y N 4.083 124.282 120.300 -0.168 0.000 2.701 154 Y HA 0.307 4.857 4.550 -0.000 0.000 0.275 154 Y C 0.409 176.277 175.900 -0.054 0.000 1.133 154 Y CA -0.413 57.639 58.100 -0.080 0.000 1.241 154 Y CB 0.330 38.762 38.460 -0.046 0.000 1.389 154 Y HN 0.519 nan 8.280 nan 0.000 0.486 155 M N 0.135 119.780 119.600 0.074 0.000 2.378 155 M HA 0.715 5.195 4.480 -0.000 0.000 0.289 155 M C -2.351 173.929 176.300 -0.033 0.000 1.136 155 M CA -0.663 54.670 55.300 0.054 0.000 0.917 155 M CB 2.215 34.866 32.600 0.085 0.000 1.669 155 M HN -0.221 nan 8.290 nan 0.000 0.461 156 V N 3.391 123.310 119.914 0.008 0.000 2.612 156 V HA 0.786 4.906 4.120 -0.000 0.000 0.301 156 V C -0.972 175.192 176.094 0.118 0.000 1.059 156 V CA -0.429 61.859 62.300 -0.020 0.000 0.886 156 V CB 2.263 33.974 31.823 -0.186 0.000 1.007 156 V HN 0.962 nan 8.190 nan 0.000 0.426 157 T N 1.674 116.279 114.554 0.084 0.000 2.886 157 T HA 0.800 5.150 4.350 -0.000 0.000 0.292 157 T C -0.876 173.862 174.700 0.063 0.000 1.012 157 T CA -0.816 61.343 62.100 0.098 0.000 0.982 157 T CB 2.015 70.928 68.868 0.075 0.000 1.018 157 T HN 0.288 nan 8.240 nan 0.000 0.451 158 V N 3.289 123.235 119.914 0.052 0.000 2.409 158 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 158 V C -0.758 175.228 176.094 -0.179 0.000 1.020 158 V CA -0.917 61.374 62.300 -0.016 0.000 0.848 158 V CB 1.590 33.447 31.823 0.057 0.000 0.990 158 V HN 0.856 nan 8.190 nan 0.000 0.430 159 N N 3.214 121.699 118.700 -0.359 0.000 2.372 159 N HA 0.568 5.308 4.740 -0.000 0.000 0.291 159 N C -0.897 174.070 175.510 -0.904 0.000 1.024 159 N CA -0.353 52.222 53.050 -0.792 0.000 0.873 159 N CB 2.460 40.250 38.487 -1.161 0.000 1.206 159 N HN 0.366 nan 8.380 nan 0.000 0.486 160 V N 3.327 122.665 119.914 -0.960 0.000 2.305 160 V HA 0.365 4.485 4.120 -0.000 0.000 0.275 160 V C -0.987 174.746 176.094 -0.601 0.000 1.020 160 V CA -0.562 61.118 62.300 -1.034 0.000 0.811 160 V CB -0.259 30.839 31.823 -1.209 0.000 1.031 160 V HN 0.414 nan 8.190 nan 0.000 0.439 161 F N 3.524 123.287 119.950 -0.311 0.000 2.319 161 F HA 0.579 5.106 4.527 -0.000 0.000 0.356 161 F C -0.182 175.722 175.800 0.175 0.000 1.100 161 F CA -1.397 56.566 58.000 -0.062 0.000 1.220 161 F CB 0.352 39.349 39.000 -0.005 0.000 1.506 161 F HN 0.370 nan 8.300 nan 0.000 0.512 162 W N 0.327 121.677 121.300 0.084 0.000 3.075 162 W HA 0.692 5.352 4.660 -0.000 0.000 0.334 162 W C -0.316 176.201 176.519 -0.002 0.000 1.288 162 W CA -1.258 56.095 57.345 0.012 0.000 1.095 162 W CB 1.078 30.518 29.460 -0.033 0.000 1.564 162 W HN -0.081 nan 8.180 nan 0.000 0.629 163 T N 2.807 117.464 114.554 0.171 0.000 2.886 163 T HA 0.647 4.997 4.350 -0.000 0.000 0.292 163 T C -0.735 173.924 174.700 -0.069 0.000 1.012 163 T CA -0.929 61.199 62.100 0.046 0.000 0.982 163 T CB 2.069 70.930 68.868 -0.011 0.000 1.018 163 T HN 0.050 nan 8.240 nan 0.000 0.451 164 R N 2.437 122.901 120.500 -0.060 0.000 2.569 164 R HA 0.372 4.712 4.340 -0.000 0.000 0.293 164 R C -3.146 173.177 176.300 0.039 0.000 1.186 164 R CA -1.858 54.113 56.100 -0.216 0.000 0.956 164 R CB 1.553 31.524 30.300 -0.548 0.000 1.196 164 R HN 0.416 nan 8.270 nan 0.000 0.444 165 P HA 0.087 nan 4.420 nan 0.000 0.273 165 P C 0.670 178.115 177.300 0.242 0.000 1.250 165 P CA -0.376 62.800 63.100 0.128 0.000 0.793 165 P CB 0.955 32.701 31.700 0.077 0.000 1.011 166 Q N 1.044 120.970 119.800 0.210 0.000 2.096 166 Q HA -0.260 4.080 4.340 -0.000 0.000 0.208 166 Q C 1.768 177.890 176.000 0.202 0.000 0.993 166 Q CA 2.157 58.097 55.803 0.227 0.000 0.862 166 Q CB -0.718 28.091 28.738 0.119 0.000 0.915 166 Q HN 0.442 nan 8.270 nan 0.000 0.416 167 E N -0.721 119.556 120.200 0.128 0.000 2.130 167 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 167 E C 1.982 178.616 176.600 0.056 0.000 0.998 167 E CA 1.680 58.127 56.400 0.077 0.000 0.806 167 E CB -1.154 28.578 29.700 0.052 0.000 0.738 167 E HN 0.685 nan 8.360 nan 0.000 0.459 168 Y N 0.905 121.158 120.300 -0.077 0.000 2.224 168 Y HA -0.276 4.274 4.550 -0.000 0.000 0.289 168 Y C 1.965 177.682 175.900 -0.306 0.000 1.146 168 Y CA 1.609 59.579 58.100 -0.217 0.000 1.182 168 Y CB -0.349 37.914 38.460 -0.329 0.000 0.983 168 Y HN -0.082 nan 8.280 nan 0.000 0.524 169 Y N 0.250 120.569 120.300 0.031 0.000 2.286 169 Y HA -0.140 4.410 4.550 0.000 0.000 0.293 169 Y C 2.105 177.895 175.900 -0.183 0.000 1.124 169 Y CA 1.381 59.409 58.100 -0.120 0.000 1.178 169 Y CB -0.399 38.065 38.460 0.006 0.000 1.010 169 Y HN 0.135 nan 8.280 nan 0.000 0.536 170 D N -0.232 120.185 120.400 0.029 0.000 2.312 170 D HA -0.059 4.580 4.640 -0.000 0.000 0.211 170 D C 2.066 178.329 176.300 -0.063 0.000 0.964 170 D CA 0.960 54.955 54.000 -0.008 0.000 0.877 170 D CB -0.296 40.516 40.800 0.020 0.000 0.924 170 D HN 0.321 nan 8.370 nan 0.000 0.515 171 A N 0.077 122.820 122.820 -0.129 0.000 2.178 171 A HA 0.297 4.616 4.320 -0.000 0.000 0.218 171 A C 0.992 178.507 177.584 -0.115 0.000 1.157 171 A CA 1.103 53.064 52.037 -0.125 0.000 0.689 171 A CB 0.049 18.944 19.000 -0.175 0.000 0.787 171 A HN 0.186 nan 8.150 nan 0.000 0.465 172 A N -1.614 121.113 122.820 -0.154 0.000 2.512 172 A HA 0.590 4.909 4.320 -0.000 0.000 0.294 172 A C 0.511 178.045 177.584 -0.084 0.000 1.054 172 A CA -0.572 51.410 52.037 -0.093 0.000 0.756 172 A CB 0.608 19.545 19.000 -0.106 0.000 1.293 172 A HN 0.186 nan 8.150 nan 0.000 0.395 173 R N 1.612 122.139 120.500 0.045 0.000 2.193 173 R HA -0.119 4.221 4.340 -0.000 0.000 0.229 173 R C 1.621 177.997 176.300 0.128 0.000 1.110 173 R CA 2.219 58.358 56.100 0.064 0.000 0.988 173 R CB -0.049 30.299 30.300 0.080 0.000 0.871 173 R HN 0.942 nan 8.270 nan 0.000 0.458 174 W N 1.174 122.479 121.300 0.009 0.000 2.584 174 W HA 0.033 4.692 4.660 -0.000 0.000 0.264 174 W C -0.118 176.507 176.519 0.177 0.000 1.264 174 W CA -0.276 57.119 57.345 0.083 0.000 1.306 174 W CB -0.386 29.057 29.460 -0.028 0.000 1.110 174 W HN -0.176 nan 8.180 nan 0.000 0.606 175 R N 1.058 121.275 120.500 -0.470 0.000 2.489 175 R HA 0.244 4.584 4.340 -0.000 0.000 0.287 175 R C 1.348 177.591 176.300 -0.095 0.000 1.053 175 R CA 1.130 56.843 56.100 -0.645 0.000 1.036 175 R CB 0.241 30.077 30.300 -0.773 0.000 0.966 175 R HN 0.326 nan 8.270 nan 0.000 0.432 176 G N 2.273 111.073 108.800 0.001 0.000 2.179 176 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 176 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 176 G C -0.014 174.805 174.900 -0.135 0.000 0.977 176 G CA -0.033 45.055 45.100 -0.020 0.000 0.641 176 G HN 0.501 nan 8.290 nan 0.000 0.533 177 K N -0.578 119.828 120.400 0.011 0.000 2.218 177 K HA 0.350 4.670 4.320 -0.000 0.000 0.276 177 K C 1.140 177.741 176.600 0.001 0.000 1.022 177 K CA -0.700 55.584 56.287 -0.006 0.000 0.946 177 K CB 0.580 33.213 32.500 0.223 0.000 1.000 177 K HN 0.274 nan 8.250 nan 0.000 0.468 178 W N 1.441 122.765 121.300 0.040 0.000 2.317 178 W HA -0.252 4.408 4.660 -0.000 0.000 0.318 178 W C 2.143 178.637 176.519 -0.042 0.000 1.227 178 W CA 1.160 58.515 57.345 0.016 0.000 1.269 178 W CB -0.012 29.431 29.460 -0.028 0.000 1.155 178 W HN 0.766 nan 8.180 nan 0.000 0.484 179 E N -0.675 119.523 120.200 -0.003 0.000 2.077 179 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 179 E C 1.730 178.034 176.600 -0.492 0.000 0.989 179 E CA 1.772 57.911 56.400 -0.434 0.000 0.800 179 E CB -0.501 28.638 29.700 -0.936 0.000 0.746 179 E HN 0.422 nan 8.360 nan 0.000 0.452 180 W N -0.516 120.941 121.300 0.261 0.000 2.812 180 W HA 0.137 4.797 4.660 -0.000 0.000 0.263 180 W C 1.780 178.530 176.519 0.385 0.000 1.284 180 W CA -0.077 57.439 57.345 0.285 0.000 1.430 180 W CB 0.514 30.198 29.460 0.374 0.000 1.088 180 W HN 0.137 nan 8.180 nan 0.000 0.623 181 D N -2.352 118.363 120.400 0.525 0.000 2.618 181 D HA 0.212 4.852 4.640 -0.000 0.000 0.278 181 D C 1.257 177.774 176.300 0.361 0.000 1.203 181 D CA 1.878 56.191 54.000 0.523 0.000 1.073 181 D CB 0.136 41.168 40.800 0.387 0.000 1.632 181 D HN -0.024 nan 8.370 nan 0.000 0.473 182 G N -0.318 108.669 108.800 0.311 0.000 2.660 182 G HA2 0.241 4.201 3.960 -0.000 0.000 0.215 182 G HA3 0.241 4.201 3.960 -0.000 0.000 0.215 182 G C 0.449 175.475 174.900 0.209 0.000 1.345 182 G CA -0.033 45.300 45.100 0.388 0.000 0.877 182 G HN 0.708 nan 8.290 nan 0.000 0.549 183 G N -2.334 106.646 108.800 0.300 0.000 3.122 183 G HA2 0.764 4.724 3.960 -0.000 0.000 0.180 183 G HA3 0.764 4.724 3.960 -0.000 0.000 0.180 183 G C 1.444 176.514 174.900 0.283 0.000 1.279 183 G CA 1.213 46.420 45.100 0.179 0.000 0.987 183 G HN 1.987 nan 8.290 nan 0.000 0.589 184 A N -1.085 121.872 122.820 0.229 0.000 1.978 184 A HA 0.091 4.410 4.320 -0.000 0.000 0.220 184 A C 2.073 179.710 177.584 0.089 0.000 1.170 184 A CA 1.540 53.660 52.037 0.139 0.000 0.636 184 A CB -0.544 18.471 19.000 0.025 0.000 0.810 184 A HN 0.406 nan 8.150 nan 0.000 0.448 185 F N -1.132 118.947 119.950 0.215 0.000 2.098 185 F HA -0.039 4.488 4.527 -0.000 0.000 0.294 185 F C 2.511 178.379 175.800 0.112 0.000 1.107 185 F CA 1.857 59.954 58.000 0.163 0.000 1.234 185 F CB -0.313 38.827 39.000 0.232 0.000 1.002 185 F HN 0.211 nan 8.300 nan 0.000 0.472 186 M N -0.351 119.468 119.600 0.366 0.000 2.132 186 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 186 M C 2.117 178.534 176.300 0.195 0.000 1.065 186 M CA 1.619 57.035 55.300 0.194 0.000 1.122 186 M CB -0.221 32.512 32.600 0.222 0.000 1.365 186 M HN 0.092 nan 8.290 nan 0.000 0.411 187 N N -0.307 118.541 118.700 0.246 0.000 2.272 187 N HA -0.112 4.628 4.740 -0.000 0.000 0.195 187 N C 1.553 177.212 175.510 0.248 0.000 1.048 187 N CA 1.622 54.823 53.050 0.251 0.000 0.912 187 N CB -0.393 38.267 38.487 0.288 0.000 1.096 187 N HN 0.280 nan 8.380 nan 0.000 0.471 188 Q N 0.514 120.470 119.800 0.258 0.000 2.061 188 Q HA 0.075 4.415 4.340 -0.000 0.000 0.204 188 Q C 1.478 177.616 176.000 0.230 0.000 0.984 188 Q CA 2.249 58.238 55.803 0.310 0.000 0.846 188 Q CB -0.414 28.503 28.738 0.299 0.000 0.902 188 Q HN 0.534 nan 8.270 nan 0.000 0.421 189 A N -0.033 122.830 122.820 0.071 0.000 2.345 189 A HA 0.120 4.439 4.320 -0.000 0.000 0.225 189 A C 1.829 179.526 177.584 0.188 0.000 1.243 189 A CA 0.484 52.564 52.037 0.071 0.000 0.875 189 A CB -0.350 18.503 19.000 -0.246 0.000 0.929 189 A HN 0.353 nan 8.150 nan 0.000 0.502 190 S N -0.020 115.746 115.700 0.109 0.000 2.400 190 S HA -0.257 4.213 4.470 -0.000 0.000 0.232 190 S C 1.693 176.254 174.600 -0.064 0.000 1.025 190 S CA 1.428 59.633 58.200 0.007 0.000 0.993 190 S CB -0.927 62.224 63.200 -0.082 0.000 0.808 190 S HN 0.708 nan 8.310 nan 0.000 0.478 191 H N 0.105 119.192 119.070 0.027 0.000 2.422 191 H HA -0.049 4.507 4.556 -0.000 0.000 0.298 191 H C 1.559 176.731 175.328 -0.260 0.000 1.098 191 H CA 1.832 57.781 56.048 -0.166 0.000 1.315 191 H CB -0.326 29.242 29.762 -0.323 0.000 1.382 191 H HN 0.625 nan 8.280 nan 0.000 0.523 192 Y N -0.685 119.677 120.300 0.103 0.000 2.436 192 Y HA -0.023 4.527 4.550 -0.000 0.000 0.288 192 Y C 2.646 178.596 175.900 0.084 0.000 1.112 192 Y CA 0.084 58.223 58.100 0.065 0.000 1.220 192 Y CB 0.012 38.444 38.460 -0.048 0.000 1.073 192 Y HN -0.120 nan 8.280 nan 0.000 0.552 193 V N 0.288 120.329 119.914 0.212 0.000 2.515 193 V HA -0.274 3.845 4.120 -0.000 0.000 0.250 193 V C 1.885 178.058 176.094 0.131 0.000 1.058 193 V CA 2.228 64.625 62.300 0.162 0.000 1.064 193 V CB -0.468 31.435 31.823 0.133 0.000 0.675 193 V HN 0.363 nan 8.190 nan 0.000 0.461 194 D N 0.241 120.700 120.400 0.099 0.000 2.123 194 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 194 D C 2.011 178.444 176.300 0.223 0.000 0.992 194 D CA 1.364 55.428 54.000 0.107 0.000 0.833 194 D CB -0.189 40.621 40.800 0.016 0.000 0.954 194 D HN 0.400 nan 8.370 nan 0.000 0.455 195 L N -0.018 121.350 121.223 0.241 0.000 2.189 195 L HA -0.189 4.150 4.340 -0.000 0.000 0.214 195 L C 2.542 179.601 176.870 0.316 0.000 1.097 195 L CA 0.604 55.650 54.840 0.343 0.000 0.764 195 L CB -0.639 41.584 42.059 0.273 0.000 0.900 195 L HN 0.248 nan 8.230 nan 0.000 0.436 196 L N -0.202 121.202 121.223 0.302 0.000 2.017 196 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 196 L C 2.187 179.331 176.870 0.457 0.000 1.073 196 L CA 1.787 56.875 54.840 0.415 0.000 0.745 196 L CB -0.447 41.785 42.059 0.288 0.000 0.894 196 L HN 0.290 nan 8.230 nan 0.000 0.432 197 D N -1.243 119.344 120.400 0.312 0.000 2.162 197 D HA -0.206 4.434 4.640 -0.000 0.000 0.205 197 D C 1.887 178.348 176.300 0.267 0.000 0.964 197 D CA 0.658 54.821 54.000 0.271 0.000 0.847 197 D CB -0.045 40.861 40.800 0.178 0.000 0.988 197 D HN 0.298 nan 8.370 nan 0.000 0.480 198 W N 0.658 122.023 121.300 0.108 0.000 2.409 198 W HA 0.061 4.721 4.660 -0.000 0.000 0.299 198 W C 1.458 178.019 176.519 0.071 0.000 1.203 198 W CA 1.018 58.410 57.345 0.078 0.000 1.298 198 W CB -0.357 29.141 29.460 0.063 0.000 1.127 198 W HN -0.003 nan 8.180 nan 0.000 0.528 199 L N -0.573 120.556 121.223 -0.157 0.000 2.102 199 L HA -0.087 4.253 4.340 -0.000 0.000 0.202 199 L C 2.013 178.723 176.870 -0.266 0.000 1.076 199 L CA 0.950 55.558 54.840 -0.388 0.000 0.761 199 L CB -0.666 41.267 42.059 -0.211 0.000 0.921 199 L HN -0.184 nan 8.230 nan 0.000 0.444 200 V N -1.463 118.371 119.914 -0.133 0.000 3.263 200 V HA 0.412 4.532 4.120 -0.000 0.000 0.248 200 V C 0.804 176.860 176.094 -0.064 0.000 1.145 200 V CA 0.673 62.822 62.300 -0.253 0.000 1.107 200 V CB 0.404 31.870 31.823 -0.596 0.000 0.797 200 V HN 0.575 nan 8.190 nan 0.000 0.467 201 G N 0.070 108.954 108.800 0.139 0.000 2.315 201 G HA2 0.071 4.030 3.960 -0.000 0.000 0.296 201 G HA3 0.071 4.030 3.960 -0.000 0.000 0.296 201 G C -3.379 171.701 174.900 0.300 0.000 1.289 201 G CA -0.876 44.328 45.100 0.173 0.000 0.996 201 G HN 0.018 nan 8.290 nan 0.000 0.487 202 P HA 0.448 nan 4.420 nan 0.000 0.271 202 P C -0.061 177.235 177.300 -0.007 0.000 1.216 202 P CA -0.306 62.838 63.100 0.073 0.000 0.771 202 P CB 1.359 33.072 31.700 0.022 0.000 0.864 203 V N 3.644 123.442 119.914 -0.194 0.000 2.509 203 V HA 0.068 4.187 4.120 -0.000 0.000 0.284 203 V C 1.636 177.561 176.094 -0.282 0.000 1.047 203 V CA 0.129 62.141 62.300 -0.481 0.000 0.952 203 V CB 1.228 32.680 31.823 -0.618 0.000 0.988 203 V HN 0.677 nan 8.190 nan 0.000 0.469 204 E N 2.747 122.799 120.200 -0.247 0.000 2.086 204 E HA 0.004 4.354 4.350 -0.000 0.000 0.190 204 E C 0.601 177.104 176.600 -0.161 0.000 0.975 204 E CA 1.103 57.411 56.400 -0.152 0.000 0.813 204 E CB 0.597 30.245 29.700 -0.086 0.000 0.768 204 E HN 0.839 nan 8.360 nan 0.000 0.457 205 S N -1.070 114.513 115.700 -0.194 0.000 2.615 205 S HA 0.482 4.952 4.470 -0.000 0.000 0.268 205 S C -0.743 173.743 174.600 -0.190 0.000 1.146 205 S CA -0.420 57.678 58.200 -0.170 0.000 0.818 205 S CB 1.553 64.688 63.200 -0.108 0.000 1.111 205 S HN 0.200 nan 8.310 nan 0.000 0.465 206 V N -1.219 118.598 119.914 -0.162 0.000 3.159 206 V HA 0.922 5.042 4.120 -0.000 0.000 0.308 206 V C -1.661 174.390 176.094 -0.072 0.000 1.190 206 V CA -0.910 61.303 62.300 -0.145 0.000 1.037 206 V CB 1.467 33.168 31.823 -0.204 0.000 1.060 206 V HN 1.350 nan 8.190 nan 0.000 0.437 207 Y N 1.130 121.331 120.300 -0.166 0.000 2.457 207 Y HA 0.882 5.432 4.550 -0.001 0.000 0.343 207 Y C -0.288 175.482 175.900 -0.217 0.000 0.994 207 Y CA 0.080 58.062 58.100 -0.196 0.000 1.031 207 Y CB 1.947 40.292 38.460 -0.191 0.000 1.246 207 Y HN 1.305 nan 8.280 nan 0.000 0.449 208 A N 4.146 126.509 122.820 -0.762 0.000 2.498 208 A HA 0.768 5.088 4.320 -0.000 0.000 0.298 208 A C -2.471 174.798 177.584 -0.524 0.000 1.075 208 A CA -0.571 51.212 52.037 -0.424 0.000 0.714 208 A CB 1.055 19.834 19.000 -0.368 0.000 1.299 208 A HN 0.675 nan 8.150 nan 0.000 0.407 209 Y N 0.439 120.731 120.300 -0.013 0.000 2.393 209 Y HA 0.663 5.213 4.550 -0.001 0.000 0.341 209 Y C 0.834 176.762 175.900 0.046 0.000 0.988 209 Y CA 0.033 58.152 58.100 0.032 0.000 1.078 209 Y CB 2.566 41.096 38.460 0.116 0.000 1.203 209 Y HN 0.870 nan 8.280 nan 0.000 0.453 210 T N -0.302 114.369 114.554 0.194 0.000 2.864 210 T HA 0.997 5.347 4.350 -0.000 0.000 0.299 210 T C -0.878 173.908 174.700 0.144 0.000 1.166 210 T CA -0.688 61.525 62.100 0.188 0.000 1.007 210 T CB 2.089 71.045 68.868 0.146 0.000 1.219 210 T HN 0.986 nan 8.240 nan 0.000 0.506 211 A N 0.389 123.285 122.820 0.125 0.000 2.564 211 A HA 0.753 5.072 4.320 -0.000 0.000 0.291 211 A C -0.604 177.009 177.584 0.048 0.000 1.102 211 A CA -0.962 51.123 52.037 0.081 0.000 0.660 211 A CB 0.980 20.018 19.000 0.064 0.000 1.283 211 A HN 0.874 nan 8.150 nan 0.000 0.430 212 T N 2.130 116.693 114.554 0.014 0.000 2.910 212 T HA 0.399 4.749 4.350 -0.000 0.000 0.323 212 T C 0.965 175.653 174.700 -0.020 0.000 1.091 212 T CA -0.035 62.045 62.100 -0.033 0.000 0.960 212 T CB -0.308 68.524 68.868 -0.060 0.000 1.024 212 T HN 0.439 nan 8.240 nan 0.000 0.509 213 L N 1.265 122.481 121.223 -0.012 0.000 2.270 213 L HA 0.247 4.587 4.340 -0.000 0.000 0.210 213 L C 2.134 178.995 176.870 -0.014 0.000 1.104 213 L CA 0.605 55.441 54.840 -0.006 0.000 0.804 213 L CB -0.071 41.990 42.059 0.003 0.000 0.937 213 L HN 0.693 nan 8.230 nan 0.000 0.450 214 A N -2.211 120.594 122.820 -0.024 0.000 2.212 214 A HA 0.226 4.546 4.320 -0.000 0.000 0.169 214 A C 0.611 178.174 177.584 -0.034 0.000 1.802 214 A CA -0.404 51.621 52.037 -0.019 0.000 1.344 214 A CB 0.441 19.441 19.000 -0.000 0.000 1.566 214 A HN -0.040 nan 8.150 nan 0.000 0.419 215 R N 0.443 120.899 120.500 -0.072 0.000 2.615 215 R HA 0.371 4.711 4.340 -0.000 0.000 0.270 215 R C -0.303 175.913 176.300 -0.139 0.000 1.081 215 R CA -0.382 55.648 56.100 -0.118 0.000 1.154 215 R CB 0.152 30.285 30.300 -0.279 0.000 1.063 215 R HN 0.244 nan 8.270 nan 0.000 0.519 216 R N 2.526 122.955 120.500 -0.118 0.000 2.593 216 R HA 0.297 4.636 4.340 -0.000 0.000 0.282 216 R C -0.175 176.029 176.300 -0.159 0.000 1.300 216 R CA 0.022 56.061 56.100 -0.102 0.000 1.221 216 R CB -0.466 29.806 30.300 -0.046 0.000 1.157 216 R HN 0.578 nan 8.270 nan 0.000 0.555 217 I N -2.169 118.269 120.570 -0.221 0.000 3.191 217 I HA 0.417 4.587 4.170 -0.000 0.000 0.313 217 I C 0.189 176.147 176.117 -0.265 0.000 1.193 217 I CA -1.037 60.099 61.300 -0.274 0.000 0.968 217 I CB 2.385 40.108 38.000 -0.463 0.000 1.262 217 I HN 0.237 nan 8.210 nan 0.000 0.456 218 E N 1.496 121.497 120.200 -0.332 0.000 2.112 218 E HA 0.109 4.459 4.350 -0.000 0.000 0.190 218 E C 1.027 177.171 176.600 -0.761 0.000 0.979 218 E CA 1.056 57.189 56.400 -0.446 0.000 0.814 218 E CB 0.143 29.517 29.700 -0.542 0.000 0.762 218 E HN 0.714 nan 8.360 nan 0.000 0.460 219 A N 1.916 124.153 122.820 -0.972 0.000 2.301 219 A HA 0.159 4.478 4.320 -0.000 0.000 0.287 219 A C 0.208 177.491 177.584 -0.503 0.000 1.274 219 A CA -0.613 50.650 52.037 -1.290 0.000 0.865 219 A CB 0.256 18.674 19.000 -0.970 0.000 1.324 219 A HN 0.093 nan 8.150 nan 0.000 0.508 220 E N -0.152 119.898 120.200 -0.250 0.000 2.313 220 E HA 0.196 4.546 4.350 -0.000 0.000 0.272 220 E C -1.146 175.449 176.600 -0.009 0.000 1.038 220 E CA 0.059 56.440 56.400 -0.032 0.000 0.863 220 E CB 1.133 30.908 29.700 0.125 0.000 1.060 220 E HN 0.572 nan 8.360 nan 0.000 0.402 221 D N 0.766 121.163 120.400 -0.006 0.000 2.398 221 D HA 0.122 4.762 4.640 -0.000 0.000 0.210 221 D C -0.440 175.896 176.300 0.060 0.000 1.094 221 D CA -0.150 53.859 54.000 0.015 0.000 0.839 221 D CB 0.470 41.251 40.800 -0.031 0.000 0.963 221 D HN 0.310 nan 8.370 nan 0.000 0.506 222 T N -0.923 113.689 114.554 0.098 0.000 2.956 222 T HA 0.739 5.089 4.350 -0.000 0.000 0.312 222 T C -0.354 174.487 174.700 0.235 0.000 1.151 222 T CA -0.518 61.653 62.100 0.118 0.000 1.024 222 T CB 2.119 71.036 68.868 0.082 0.000 1.140 222 T HN 0.284 nan 8.240 nan 0.000 0.473 223 G N 0.460 109.439 108.800 0.297 0.000 2.451 223 G HA2 0.627 4.587 3.960 -0.000 0.000 0.292 223 G HA3 0.627 4.587 3.960 -0.000 0.000 0.292 223 G C -1.737 173.470 174.900 0.511 0.000 1.427 223 G CA -0.168 45.227 45.100 0.492 0.000 0.792 223 G HN 1.316 nan 8.290 nan 0.000 0.498 224 V N -3.065 117.128 119.914 0.466 0.000 2.888 224 V HA 0.974 5.094 4.120 -0.000 0.000 0.309 224 V C -0.169 176.088 176.094 0.271 0.000 1.114 224 V CA -0.548 61.988 62.300 0.393 0.000 0.940 224 V CB 1.316 33.332 31.823 0.321 0.000 1.021 224 V HN 2.335 nan 8.190 nan 0.000 0.426 225 A N 3.031 125.982 122.820 0.217 0.000 2.343 225 A HA 1.004 5.324 4.320 -0.000 0.000 0.308 225 A C 0.075 177.718 177.584 0.099 0.000 1.092 225 A CA -0.195 51.884 52.037 0.070 0.000 0.751 225 A CB 1.412 20.381 19.000 -0.052 0.000 1.203 225 A HN 2.294 nan 8.150 nan 0.000 0.452 226 A N 2.120 124.999 122.820 0.098 0.000 2.316 226 A HA 0.799 5.118 4.320 -0.000 0.000 0.284 226 A C -0.438 177.148 177.584 0.003 0.000 1.115 226 A CA -0.232 51.855 52.037 0.083 0.000 0.812 226 A CB 0.201 19.259 19.000 0.096 0.000 1.064 226 A HN 0.954 nan 8.150 nan 0.000 0.489 227 L N 0.721 121.933 121.223 -0.020 0.000 2.393 227 L HA 0.737 5.077 4.340 -0.000 0.000 0.260 227 L C -0.047 176.759 176.870 -0.107 0.000 1.002 227 L CA -0.633 54.101 54.840 -0.177 0.000 0.818 227 L CB 2.203 44.016 42.059 -0.409 0.000 1.369 227 L HN 0.822 nan 8.230 nan 0.000 0.412 228 R N 1.249 121.636 120.500 -0.190 0.000 2.514 228 R HA 0.385 4.725 4.340 -0.000 0.000 0.296 228 R C -1.375 174.866 176.300 -0.099 0.000 1.012 228 R CA -0.420 55.677 56.100 -0.005 0.000 0.897 228 R CB 1.482 31.786 30.300 0.007 0.000 1.184 228 R HN 0.564 nan 8.270 nan 0.000 0.440 229 W N 3.702 124.961 121.300 -0.068 0.000 2.183 229 W HA 0.214 4.874 4.660 0.000 0.000 0.348 229 W C 1.236 177.634 176.519 -0.202 0.000 1.257 229 W CA -0.372 56.856 57.345 -0.194 0.000 1.324 229 W CB 0.747 29.983 29.460 -0.372 0.000 1.144 229 W HN 0.600 nan 8.180 nan 0.000 0.622 230 R N -0.234 120.243 120.500 -0.039 0.000 2.081 230 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 230 R C 1.756 178.065 176.300 0.015 0.000 1.131 230 R CA 1.888 57.968 56.100 -0.033 0.000 0.960 230 R CB -0.434 29.844 30.300 -0.036 0.000 0.856 230 R HN 0.525 nan 8.270 nan 0.000 0.436 231 H N -1.761 117.385 119.070 0.126 0.000 2.556 231 H HA 0.232 4.787 4.556 -0.000 0.000 0.268 231 H C 1.153 176.529 175.328 0.081 0.000 0.996 231 H CA 0.559 56.648 56.048 0.068 0.000 1.157 231 H CB -0.058 29.711 29.762 0.012 0.000 1.355 231 H HN 0.384 nan 8.280 nan 0.000 0.597 232 G N -0.863 108.125 108.800 0.314 0.000 2.201 232 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.212 232 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.212 232 G C 0.675 175.762 174.900 0.312 0.000 0.994 232 G CA -0.053 45.206 45.100 0.266 0.000 0.644 232 G HN 0.881 nan 8.290 nan 0.000 0.508 233 A N 0.058 123.136 122.820 0.431 0.000 2.448 233 A HA 0.730 5.050 4.320 -0.000 0.000 0.239 233 A C 0.483 178.312 177.584 0.408 0.000 1.080 233 A CA 1.077 53.288 52.037 0.290 0.000 0.779 233 A CB 0.244 19.280 19.000 0.060 0.000 1.026 233 A HN 0.685 nan 8.150 nan 0.000 0.499 234 M N 0.066 119.862 119.600 0.325 0.000 2.761 234 M HA 0.701 5.181 4.480 -0.000 0.000 0.305 234 M C 0.401 176.941 176.300 0.399 0.000 1.235 234 M CA 0.284 55.799 55.300 0.359 0.000 0.850 234 M CB 2.793 35.514 32.600 0.202 0.000 1.744 234 M HN 1.053 nan 8.290 nan 0.000 0.480 235 G N -0.247 108.773 108.800 0.366 0.000 2.340 235 G HA2 0.609 4.569 3.960 -0.000 0.000 0.299 235 G HA3 0.609 4.569 3.960 -0.000 0.000 0.299 235 G C -1.998 173.031 174.900 0.216 0.000 1.291 235 G CA -0.497 44.793 45.100 0.318 0.000 0.841 235 G HN 0.867 nan 8.290 nan 0.000 0.500 236 S N -1.519 114.300 115.700 0.198 0.000 2.595 236 S HA 0.800 5.270 4.470 -0.000 0.000 0.281 236 S C -1.079 173.618 174.600 0.161 0.000 1.117 236 S CA -0.715 57.581 58.200 0.160 0.000 0.873 236 S CB 2.084 65.376 63.200 0.153 0.000 1.108 236 S HN 1.478 nan 8.310 nan 0.000 0.477 237 I N 1.400 122.070 120.570 0.166 0.000 2.465 237 I HA 0.539 4.709 4.170 -0.000 0.000 0.291 237 I C -1.631 174.600 176.117 0.191 0.000 1.014 237 I CA -0.667 60.727 61.300 0.157 0.000 1.093 237 I CB 1.396 39.518 38.000 0.203 0.000 1.267 237 I HN 0.719 nan 8.210 nan 0.000 0.431 238 N N 6.874 125.614 118.700 0.066 0.000 2.346 238 N HA 0.540 5.280 4.740 -0.000 0.000 0.289 238 N C -1.572 173.931 175.510 -0.012 0.000 1.027 238 N CA -0.425 52.706 53.050 0.135 0.000 0.864 238 N CB 2.768 41.395 38.487 0.232 0.000 1.370 238 N HN 0.270 nan 8.380 nan 0.000 0.481 239 V N 0.932 120.840 119.914 -0.011 0.000 2.668 239 V HA 0.510 4.629 4.120 -0.000 0.000 0.304 239 V C -0.251 175.810 176.094 -0.054 0.000 1.071 239 V CA -0.494 61.665 62.300 -0.236 0.000 0.894 239 V CB 2.114 33.432 31.823 -0.841 0.000 1.008 239 V HN 0.686 nan 8.190 nan 0.000 0.425 240 T N 5.008 119.581 114.554 0.032 0.000 2.933 240 T HA 0.498 4.848 4.350 -0.000 0.000 0.305 240 T C -0.043 174.702 174.700 0.075 0.000 1.092 240 T CA -0.536 61.599 62.100 0.058 0.000 1.008 240 T CB 1.420 70.332 68.868 0.073 0.000 1.102 240 T HN 0.467 nan 8.240 nan 0.000 0.469 241 M N 4.865 124.517 119.600 0.087 0.000 2.637 241 M HA 0.332 4.812 4.480 -0.000 0.000 0.286 241 M C 0.403 176.772 176.300 0.114 0.000 1.246 241 M CA 0.326 55.703 55.300 0.129 0.000 0.978 241 M CB -0.660 32.034 32.600 0.157 0.000 1.417 241 M HN 0.521 nan 8.290 nan 0.000 0.487 242 L N -0.201 121.079 121.223 0.094 0.000 2.857 242 L HA 0.185 4.524 4.340 -0.000 0.000 0.249 242 L C 0.306 177.226 176.870 0.083 0.000 1.172 242 L CA -0.101 54.787 54.840 0.079 0.000 0.980 242 L CB 0.062 42.153 42.059 0.052 0.000 1.299 242 L HN 0.097 nan 8.230 nan 0.000 0.535 243 T N -0.292 114.319 114.554 0.095 0.000 2.930 243 T HA 0.017 4.367 4.350 -0.000 0.000 0.306 243 T C -0.617 174.150 174.700 0.112 0.000 1.045 243 T CA 0.296 62.452 62.100 0.093 0.000 1.134 243 T CB 0.754 69.697 68.868 0.125 0.000 0.961 243 T HN 0.057 nan 8.240 nan 0.000 0.545 244 Y N 4.899 125.201 120.300 0.003 0.000 2.330 244 Y HA 0.464 5.014 4.550 -0.000 0.000 0.336 244 Y C -1.803 174.101 175.900 0.007 0.000 1.036 244 Y CA -2.283 55.819 58.100 0.003 0.000 1.125 244 Y CB 1.675 40.131 38.460 -0.007 0.000 1.194 244 Y HN 0.418 nan 8.280 nan 0.000 0.469 245 P HA 0.146 nan 4.420 nan 0.000 0.280 245 P C -1.738 175.387 177.300 -0.291 0.000 1.431 245 P CA 0.199 62.849 63.100 -0.749 0.000 1.058 245 P CB 0.539 31.578 31.700 -1.103 0.000 1.521 246 Q N -1.926 117.774 119.800 -0.166 0.000 2.829 246 Q HA 0.276 4.616 4.340 -0.000 0.000 0.296 246 Q C -1.347 174.636 176.000 -0.028 0.000 0.893 246 Q CA -1.046 54.699 55.803 -0.097 0.000 0.772 246 Q CB -0.370 28.295 28.738 -0.121 0.000 1.489 246 Q HN -0.319 nan 8.270 nan 0.000 0.420 247 N N 0.591 119.267 118.700 -0.040 0.000 2.219 247 N HA -0.053 4.687 4.740 -0.000 0.000 0.263 247 N C -0.091 175.478 175.510 0.098 0.000 1.269 247 N CA 0.405 53.473 53.050 0.029 0.000 0.831 247 N CB 0.574 38.930 38.487 -0.219 0.000 1.059 247 N HN 0.666 nan 8.380 nan 0.000 0.475 248 L N 1.650 123.011 121.223 0.231 0.000 2.526 248 L HA 0.368 4.708 4.340 -0.000 0.000 0.210 248 L C 0.190 177.193 176.870 0.221 0.000 1.048 248 L CA 0.967 55.922 54.840 0.193 0.000 0.852 248 L CB 0.324 42.513 42.059 0.217 0.000 1.128 248 L HN 0.649 nan 8.230 nan 0.000 0.482 249 E N -1.285 119.092 120.200 0.295 0.000 2.381 249 E HA 0.508 4.858 4.350 -0.000 0.000 0.286 249 E C -1.431 175.201 176.600 0.053 0.000 0.960 249 E CA -0.251 56.250 56.400 0.168 0.000 0.793 249 E CB 1.563 31.337 29.700 0.123 0.000 1.225 249 E HN 0.118 nan 8.360 nan 0.000 0.420 250 G N 2.051 110.890 108.800 0.064 0.000 3.003 250 G HA2 0.476 4.436 3.960 -0.000 0.000 0.293 250 G HA3 0.476 4.436 3.960 -0.000 0.000 0.293 250 G C -0.937 173.960 174.900 -0.005 0.000 1.553 250 G CA -0.157 44.860 45.100 -0.137 0.000 1.078 250 G HN 0.377 nan 8.290 nan 0.000 0.550 251 S N 1.217 116.843 115.700 -0.124 0.000 2.599 251 S HA 0.833 5.302 4.470 -0.000 0.000 0.287 251 S C -0.927 173.695 174.600 0.035 0.000 1.105 251 S CA -0.902 57.303 58.200 0.010 0.000 0.899 251 S CB 2.400 65.590 63.200 -0.017 0.000 1.100 251 S HN 0.862 nan 8.310 nan 0.000 0.482 252 I N 1.203 121.829 120.570 0.093 0.000 2.569 252 I HA 0.588 4.758 4.170 -0.000 0.000 0.290 252 I C -1.421 174.738 176.117 0.070 0.000 1.088 252 I CA -0.103 61.251 61.300 0.089 0.000 1.047 252 I CB 2.124 40.203 38.000 0.132 0.000 1.237 252 I HN 0.809 nan 8.210 nan 0.000 0.421 253 T N 7.932 122.512 114.554 0.044 0.000 2.829 253 T HA 0.631 4.981 4.350 -0.000 0.000 0.280 253 T C -0.537 174.155 174.700 -0.013 0.000 0.999 253 T CA -0.331 61.787 62.100 0.031 0.000 0.983 253 T CB 1.363 70.251 68.868 0.034 0.000 0.968 253 T HN 0.341 nan 8.240 nan 0.000 0.446 254 I N 3.844 124.390 120.570 -0.040 0.000 2.478 254 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 254 I C -0.997 175.069 176.117 -0.085 0.000 1.042 254 I CA -0.770 60.435 61.300 -0.159 0.000 1.067 254 I CB 1.639 39.425 38.000 -0.357 0.000 1.233 254 I HN 0.320 nan 8.210 nan 0.000 0.431 255 L N 5.917 127.090 121.223 -0.083 0.000 2.333 255 L HA 0.856 5.196 4.340 -0.000 0.000 0.280 255 L C 0.313 177.176 176.870 -0.012 0.000 1.004 255 L CA -0.415 54.431 54.840 0.010 0.000 0.820 255 L CB 1.768 43.859 42.059 0.053 0.000 1.247 255 L HN 0.683 nan 8.230 nan 0.000 0.416 256 G N 0.571 109.393 108.800 0.037 0.000 3.015 256 G HA2 0.249 4.208 3.960 -0.000 0.000 0.281 256 G HA3 0.249 4.208 3.960 -0.000 0.000 0.281 256 G C 0.272 175.097 174.900 -0.126 0.000 1.386 256 G CA -0.270 44.697 45.100 -0.223 0.000 0.959 256 G HN 0.672 nan 8.290 nan 0.000 0.522 257 E N -0.421 119.566 120.200 -0.356 0.000 2.118 257 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 257 E C 1.015 177.647 176.600 0.052 0.000 0.992 257 E CA 1.552 57.992 56.400 0.066 0.000 0.804 257 E CB -0.102 29.604 29.700 0.010 0.000 0.741 257 E HN 0.510 nan 8.360 nan 0.000 0.458 258 K N -0.973 119.415 120.400 -0.020 0.000 2.644 258 K HA 0.411 4.730 4.320 -0.000 0.000 0.198 258 K C -0.091 176.436 176.600 -0.122 0.000 1.113 258 K CA -0.005 56.260 56.287 -0.035 0.000 1.073 258 K CB 1.541 34.036 32.500 -0.009 0.000 0.811 258 K HN 0.075 nan 8.250 nan 0.000 0.508 259 G N 0.310 108.971 108.800 -0.232 0.000 2.742 259 G HA2 0.502 4.462 3.960 -0.000 0.000 0.296 259 G HA3 0.502 4.462 3.960 -0.000 0.000 0.296 259 G C -1.495 173.120 174.900 -0.475 0.000 1.436 259 G CA -0.421 44.226 45.100 -0.755 0.000 0.928 259 G HN -0.066 nan 8.290 nan 0.000 0.520 260 T N 0.545 114.654 114.554 -0.740 0.000 3.011 260 T HA 0.590 4.940 4.350 -0.000 0.000 0.303 260 T C -0.853 173.606 174.700 -0.402 0.000 0.997 260 T CA -0.359 61.545 62.100 -0.326 0.000 1.007 260 T CB 1.719 70.446 68.868 -0.235 0.000 1.017 260 T HN 0.546 nan 8.240 nan 0.000 0.443 261 V N 3.305 123.151 119.914 -0.112 0.000 2.789 261 V HA 0.667 4.787 4.120 -0.000 0.000 0.311 261 V C -0.315 175.817 176.094 0.063 0.000 1.073 261 V CA -0.998 61.279 62.300 -0.037 0.000 0.921 261 V CB 2.343 34.210 31.823 0.074 0.000 1.009 261 V HN 0.742 nan 8.190 nan 0.000 0.426 262 R N 2.767 123.331 120.500 0.107 0.000 2.476 262 R HA 0.721 5.061 4.340 -0.000 0.000 0.305 262 R C -1.890 174.505 176.300 0.159 0.000 0.965 262 R CA -0.419 55.749 56.100 0.113 0.000 0.867 262 R CB 2.029 32.379 30.300 0.084 0.000 1.176 262 R HN 0.540 nan 8.270 nan 0.000 0.447 263 V N 4.697 124.706 119.914 0.159 0.000 2.318 263 V HA 0.444 4.564 4.120 -0.000 0.000 0.271 263 V C 0.814 176.995 176.094 0.145 0.000 1.030 263 V CA -0.406 61.998 62.300 0.175 0.000 0.844 263 V CB 0.951 32.895 31.823 0.201 0.000 1.015 263 V HN 0.946 nan 8.190 nan 0.000 0.460 264 G N 2.706 111.584 108.800 0.130 0.000 2.568 264 G HA2 0.844 4.803 3.960 -0.000 0.000 0.293 264 G HA3 0.844 4.803 3.960 -0.000 0.000 0.293 264 G C 0.136 175.110 174.900 0.122 0.000 1.347 264 G CA -0.127 45.040 45.100 0.111 0.000 1.039 264 G HN 1.415 nan 8.290 nan 0.000 0.523 265 G N -2.822 106.043 108.800 0.107 0.000 2.434 265 G HA2 0.205 4.165 3.960 -0.000 0.000 0.671 265 G HA3 0.205 4.165 3.960 -0.000 0.000 0.671 265 G C 0.752 175.733 174.900 0.136 0.000 1.280 265 G CA 0.473 45.635 45.100 0.102 0.000 0.975 265 G HN 1.904 nan 8.290 nan 0.000 0.510 266 V N -3.073 116.912 119.914 0.119 0.000 3.217 266 V HA 0.556 4.676 4.120 -0.000 0.000 0.264 266 V C 1.347 177.692 176.094 0.418 0.000 1.135 266 V CA 2.077 64.500 62.300 0.205 0.000 1.142 266 V CB -0.003 31.839 31.823 0.032 0.000 0.754 266 V HN 2.576 nan 8.190 nan 0.000 0.484 267 A N 0.241 123.290 122.820 0.381 0.000 3.330 267 A HA 0.575 4.894 4.320 -0.000 0.000 0.256 267 A C 0.403 178.232 177.584 0.408 0.000 1.185 267 A CA 0.180 52.551 52.037 0.558 0.000 0.940 267 A CB 0.134 19.536 19.000 0.670 0.000 1.397 267 A HN 1.598 nan 8.150 nan 0.000 0.678 268 V N -0.589 119.536 119.914 0.352 0.000 5.043 268 V HA -0.335 3.784 4.120 -0.000 0.000 0.267 268 V C 0.730 176.958 176.094 0.222 0.000 0.597 268 V CA 1.895 64.359 62.300 0.275 0.000 0.703 268 V CB -2.860 29.138 31.823 0.292 0.000 0.558 268 V HN 1.099 nan 8.190 nan 0.000 1.038 269 N N -0.149 118.671 118.700 0.201 0.000 2.220 269 N HA 0.093 4.833 4.740 -0.000 0.000 0.195 269 N C 0.718 176.304 175.510 0.126 0.000 1.123 269 N CA 0.282 53.431 53.050 0.165 0.000 0.874 269 N CB 0.839 39.419 38.487 0.154 0.000 0.995 269 N HN 0.831 nan 8.380 nan 0.000 0.498 270 R N 1.018 121.594 120.500 0.127 0.000 2.539 270 R HA 0.389 4.729 4.340 -0.000 0.000 0.295 270 R C -1.156 175.216 176.300 0.120 0.000 1.138 270 R CA -0.459 55.705 56.100 0.106 0.000 0.936 270 R CB 1.112 31.462 30.300 0.084 0.000 1.182 270 R HN -0.014 nan 8.270 nan 0.000 0.459 271 I N 4.830 125.472 120.570 0.120 0.000 2.421 271 I HA -0.009 4.161 4.170 -0.000 0.000 0.291 271 I C 0.344 176.546 176.117 0.142 0.000 1.089 271 I CA 0.168 61.563 61.300 0.159 0.000 1.354 271 I CB 0.991 39.089 38.000 0.165 0.000 1.413 271 I HN 0.616 nan 8.210 nan 0.000 0.513 272 D N 4.309 124.794 120.400 0.143 0.000 2.355 272 D HA 0.050 4.690 4.640 -0.000 0.000 0.206 272 D C 0.345 176.719 176.300 0.124 0.000 1.010 272 D CA 0.844 54.912 54.000 0.114 0.000 0.875 272 D CB 0.521 41.378 40.800 0.094 0.000 0.966 272 D HN 0.447 nan 8.370 nan 0.000 0.512 273 E N -0.397 119.901 120.200 0.162 0.000 2.304 273 E HA 0.261 4.610 4.350 -0.000 0.000 0.277 273 E C -1.905 174.829 176.600 0.224 0.000 0.898 273 E CA -0.712 55.770 56.400 0.136 0.000 0.764 273 E CB 1.807 31.549 29.700 0.069 0.000 1.216 273 E HN -0.058 nan 8.360 nan 0.000 0.419 274 W N 6.509 127.785 121.300 -0.041 0.000 2.680 274 W HA 0.405 5.065 4.660 -0.000 0.000 0.305 274 W C -1.550 174.886 176.519 -0.137 0.000 1.033 274 W CA -0.463 56.847 57.345 -0.058 0.000 1.242 274 W CB 0.722 30.218 29.460 0.062 0.000 1.138 274 W HN 0.497 nan 8.180 nan 0.000 0.358 275 K N 4.845 124.909 120.400 -0.560 0.000 2.468 275 K HA 0.703 5.023 4.320 -0.000 0.000 0.252 275 K C -1.506 174.600 176.600 -0.824 0.000 0.932 275 K CA -0.731 55.308 56.287 -0.413 0.000 0.794 275 K CB 2.759 35.123 32.500 -0.226 0.000 1.241 275 K HN 0.056 nan 8.250 nan 0.000 0.428 276 F N 0.016 119.834 119.950 -0.220 0.000 2.601 276 F HA 0.336 4.863 4.527 -0.000 0.000 0.309 276 F C 0.917 176.631 175.800 -0.144 0.000 1.089 276 F CA -0.826 57.011 58.000 -0.270 0.000 0.940 276 F CB 2.000 40.795 39.000 -0.341 0.000 1.273 276 F HN 0.692 nan 8.300 nan 0.000 0.450 277 A N 1.146 124.005 122.820 0.066 0.000 1.940 277 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 277 A C 0.456 178.067 177.584 0.045 0.000 1.176 277 A CA 1.442 53.499 52.037 0.033 0.000 0.631 277 A CB -0.552 18.457 19.000 0.015 0.000 0.814 277 A HN 0.674 nan 8.150 nan 0.000 0.446 278 E N -0.357 119.875 120.200 0.053 0.000 2.317 278 E HA 0.559 4.908 4.350 -0.000 0.000 0.270 278 E C -3.133 173.498 176.600 0.051 0.000 0.885 278 E CA -2.612 53.810 56.400 0.037 0.000 0.760 278 E CB 0.824 30.530 29.700 0.011 0.000 1.227 278 E HN 0.005 nan 8.360 nan 0.000 0.434 279 P HA 0.166 nan 4.420 nan 0.000 0.272 279 P C -0.832 176.522 177.300 0.090 0.000 1.230 279 P CA 0.008 63.158 63.100 0.082 0.000 0.788 279 P CB 0.479 32.212 31.700 0.056 0.000 0.949 280 H N 0.737 119.813 119.070 0.010 0.000 3.079 280 H HA 0.213 4.769 4.556 -0.000 0.000 0.356 280 H C -2.406 172.933 175.328 0.020 0.000 1.221 280 H CA -1.821 54.221 56.048 -0.010 0.000 1.185 280 H CB 1.894 31.619 29.762 -0.062 0.000 1.882 280 H HN 0.093 nan 8.280 nan 0.000 0.543 281 P HA -0.092 nan 4.420 nan 0.000 0.221 281 P C 0.567 177.991 177.300 0.206 0.000 1.145 281 P CA 1.112 64.256 63.100 0.073 0.000 0.795 281 P CB 0.375 32.041 31.700 -0.057 0.000 0.775 282 D N -0.840 119.825 120.400 0.441 0.000 2.350 282 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 282 D C 1.174 177.450 176.300 -0.040 0.000 0.968 282 D CA 0.751 54.821 54.000 0.116 0.000 0.894 282 D CB -0.645 40.162 40.800 0.011 0.000 0.909 282 D HN 0.191 nan 8.370 nan 0.000 0.520 283 D N 0.600 121.069 120.400 0.114 0.000 2.311 283 D HA -0.111 4.528 4.640 -0.000 0.000 0.212 283 D C 0.783 177.040 176.300 -0.073 0.000 0.972 283 D CA 0.854 54.894 54.000 0.066 0.000 0.887 283 D CB 0.033 40.973 40.800 0.233 0.000 0.915 283 D HN 0.352 nan 8.370 nan 0.000 0.497 284 D N -0.348 120.017 120.400 -0.059 0.000 2.433 284 D HA 0.060 4.700 4.640 -0.000 0.000 0.211 284 D C 0.728 176.971 176.300 -0.094 0.000 1.114 284 D CA 0.021 53.982 54.000 -0.064 0.000 0.837 284 D CB 0.498 41.283 40.800 -0.025 0.000 0.984 284 D HN 0.202 nan 8.370 nan 0.000 0.505 285 K N 0.251 120.569 120.400 -0.138 0.000 2.437 285 K HA 0.276 4.596 4.320 -0.000 0.000 0.205 285 K C 1.483 177.975 176.600 -0.179 0.000 1.026 285 K CA -0.095 56.114 56.287 -0.129 0.000 1.153 285 K CB 0.976 33.419 32.500 -0.096 0.000 0.863 285 K HN 0.003 nan 8.250 nan 0.000 0.502 286 I N 0.725 121.154 120.570 -0.236 0.000 2.193 286 I HA -0.176 3.994 4.170 -0.000 0.000 0.240 286 I C 2.457 178.504 176.117 -0.116 0.000 1.084 286 I CA 1.012 62.157 61.300 -0.257 0.000 1.365 286 I CB -0.013 37.788 38.000 -0.332 0.000 1.064 286 I HN 0.141 nan 8.210 nan 0.000 0.410 287 R N 0.926 121.374 120.500 -0.085 0.000 2.152 287 R HA -0.201 4.138 4.340 -0.000 0.000 0.232 287 R C 1.990 178.288 176.300 -0.003 0.000 1.117 287 R CA 1.815 57.893 56.100 -0.036 0.000 0.981 287 R CB -0.143 30.123 30.300 -0.058 0.000 0.870 287 R HN 0.620 nan 8.270 nan 0.000 0.451 288 E N -1.302 118.872 120.200 -0.044 0.000 2.364 288 E HA 0.069 4.419 4.350 -0.000 0.000 0.196 288 E C 1.710 178.372 176.600 0.103 0.000 0.990 288 E CA 0.539 56.937 56.400 -0.003 0.000 0.886 288 E CB -0.003 29.640 29.700 -0.096 0.000 0.866 288 E HN 0.144 nan 8.360 nan 0.000 0.493 289 A N 2.017 124.856 122.820 0.031 0.000 1.933 289 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 289 A C 1.920 179.556 177.584 0.088 0.000 1.175 289 A CA 1.559 53.623 52.037 0.044 0.000 0.628 289 A CB -0.618 18.369 19.000 -0.022 0.000 0.814 289 A HN 0.172 nan 8.150 nan 0.000 0.444 290 N N -1.350 117.403 118.700 0.087 0.000 2.223 290 N HA -0.151 4.588 4.740 -0.000 0.000 0.185 290 N C 1.435 177.037 175.510 0.152 0.000 1.016 290 N CA 1.310 54.427 53.050 0.111 0.000 0.863 290 N CB -0.576 37.971 38.487 0.099 0.000 0.983 290 N HN 0.712 nan 8.380 nan 0.000 0.429 291 Y N 1.823 122.132 120.300 0.014 0.000 2.089 291 Y HA -0.178 4.372 4.550 -0.000 0.000 0.282 291 Y C 2.256 178.175 175.900 0.031 0.000 1.139 291 Y CA 1.537 59.648 58.100 0.017 0.000 1.123 291 Y CB 0.106 38.569 38.460 0.005 0.000 0.980 291 Y HN 0.156 nan 8.280 nan 0.000 0.493 292 E N -1.123 119.180 120.200 0.172 0.000 2.110 292 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 292 E C 1.965 178.614 176.600 0.081 0.000 0.988 292 E CA 1.759 58.221 56.400 0.103 0.000 0.804 292 E CB -0.347 29.417 29.700 0.106 0.000 0.745 292 E HN 0.482 nan 8.360 nan 0.000 0.458 293 T N 0.715 115.327 114.554 0.096 0.000 2.777 293 T HA -0.106 4.243 4.350 -0.000 0.000 0.266 293 T C 2.050 176.830 174.700 0.133 0.000 1.040 293 T CA 1.540 63.708 62.100 0.114 0.000 1.141 293 T CB -0.401 68.542 68.868 0.126 0.000 0.868 293 T HN 0.116 nan 8.240 nan 0.000 0.444 294 T N 2.086 116.691 114.554 0.086 0.000 2.995 294 T HA -0.033 4.317 4.350 -0.000 0.000 0.269 294 T C 2.231 176.961 174.700 0.050 0.000 1.091 294 T CA 1.278 63.415 62.100 0.062 0.000 1.128 294 T CB -0.247 68.604 68.868 -0.027 0.000 0.891 294 T HN 0.610 nan 8.240 nan 0.000 0.492 295 S N -0.239 115.464 115.700 0.006 0.000 2.511 295 S HA 0.177 4.647 4.470 -0.000 0.000 0.214 295 S C 1.724 176.354 174.600 0.050 0.000 0.997 295 S CA -0.224 57.966 58.200 -0.016 0.000 0.908 295 S CB 0.048 63.181 63.200 -0.112 0.000 0.803 295 S HN 0.245 nan 8.310 nan 0.000 0.504 296 V N 1.063 121.035 119.914 0.097 0.000 3.506 296 V HA 0.212 4.332 4.120 -0.000 0.000 0.263 296 V C 0.626 176.835 176.094 0.192 0.000 1.203 296 V CA -0.268 62.111 62.300 0.131 0.000 1.133 296 V CB -0.912 30.971 31.823 0.101 0.000 0.802 296 V HN 0.697 nan 8.190 nan 0.000 0.459 297 Y N 1.963 122.322 120.300 0.098 0.000 2.910 297 Y HA 0.157 4.706 4.550 -0.000 0.000 0.358 297 Y C 1.277 177.282 175.900 0.174 0.000 1.293 297 Y CA 1.031 59.190 58.100 0.099 0.000 1.630 297 Y CB -0.293 38.204 38.460 0.061 0.000 1.178 297 Y HN 0.298 nan 8.280 nan 0.000 0.550 298 G N 4.573 112.882 108.800 -0.819 0.000 2.162 298 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 298 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 298 G C -0.128 174.403 174.900 -0.614 0.000 0.976 298 G CA 0.283 44.949 45.100 -0.723 0.000 0.655 298 G HN 0.725 nan 8.290 nan 0.000 0.533 299 F N 0.199 120.070 119.950 -0.131 0.000 2.556 299 F HA 0.472 4.999 4.527 -0.000 0.000 0.384 299 F C 1.572 177.382 175.800 0.016 0.000 1.493 299 F CA -0.017 57.971 58.000 -0.020 0.000 1.119 299 F CB 0.862 39.848 39.000 -0.024 0.000 1.280 299 F HN 0.109 nan 8.300 nan 0.000 0.525 300 G N -1.302 107.532 108.800 0.056 0.000 2.813 300 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.209 300 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.209 300 G C 1.097 176.005 174.900 0.012 0.000 1.150 300 G CA 0.332 45.433 45.100 0.001 0.000 0.785 300 G HN 0.405 nan 8.290 nan 0.000 0.535 301 H N 1.436 120.525 119.070 0.032 0.000 2.321 301 H HA -0.020 4.535 4.556 -0.000 0.000 0.300 301 H C 0.207 175.671 175.328 0.227 0.000 1.087 301 H CA 1.731 57.850 56.048 0.118 0.000 1.319 301 H CB -1.050 28.693 29.762 -0.031 0.000 1.379 301 H HN 0.264 nan 8.280 nan 0.000 0.501 302 P HA -0.194 nan 4.420 nan 0.000 0.216 302 P C 1.340 178.838 177.300 0.329 0.000 1.167 302 P CA 1.417 64.690 63.100 0.287 0.000 0.914 302 P CB -0.088 31.709 31.700 0.162 0.000 0.793 303 L N -3.057 118.290 121.223 0.207 0.000 2.079 303 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 303 L C 2.598 179.527 176.870 0.099 0.000 1.081 303 L CA 1.613 56.540 54.840 0.145 0.000 0.752 303 L CB -1.299 40.821 42.059 0.103 0.000 0.896 303 L HN -0.037 nan 8.230 nan 0.000 0.433 304 Y N -0.827 119.479 120.300 0.010 0.000 2.145 304 Y HA -0.333 4.217 4.550 -0.000 0.000 0.286 304 Y C 2.410 178.240 175.900 -0.118 0.000 1.145 304 Y CA 1.672 59.720 58.100 -0.087 0.000 1.148 304 Y CB -0.296 38.053 38.460 -0.185 0.000 0.981 304 Y HN 0.030 nan 8.280 nan 0.000 0.507 305 Y N -0.002 120.150 120.300 -0.246 0.000 2.497 305 Y HA -0.174 4.376 4.550 -0.000 0.000 0.292 305 Y C 2.107 177.665 175.900 -0.570 0.000 1.137 305 Y CA 1.506 59.344 58.100 -0.436 0.000 1.285 305 Y CB -0.326 37.917 38.460 -0.362 0.000 0.991 305 Y HN 0.284 nan 8.280 nan 0.000 0.556 306 D N -0.287 119.937 120.400 -0.294 0.000 2.219 306 D HA -0.197 4.443 4.640 -0.000 0.000 0.205 306 D C 2.036 178.220 176.300 -0.195 0.000 0.970 306 D CA 1.180 55.050 54.000 -0.218 0.000 0.851 306 D CB -0.168 40.685 40.800 0.088 0.000 0.943 306 D HN 0.272 nan 8.370 nan 0.000 0.488 307 N N -0.482 118.051 118.700 -0.278 0.000 2.290 307 N HA -0.103 4.637 4.740 -0.000 0.000 0.179 307 N C 1.738 177.036 175.510 -0.353 0.000 1.016 307 N CA 0.580 53.472 53.050 -0.263 0.000 0.871 307 N CB 0.242 38.570 38.487 -0.265 0.000 0.987 307 N HN 0.073 nan 8.380 nan 0.000 0.431 308 V N 1.983 121.521 119.914 -0.627 0.000 2.233 308 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 308 V C 2.416 178.285 176.094 -0.375 0.000 1.050 308 V CA 1.504 63.325 62.300 -0.799 0.000 1.010 308 V CB -0.426 30.794 31.823 -1.005 0.000 0.637 308 V HN 0.279 nan 8.190 nan 0.000 0.444 309 I N 0.447 120.885 120.570 -0.221 0.000 2.361 309 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 309 I C 2.241 178.316 176.117 -0.071 0.000 1.133 309 I CA 1.278 62.534 61.300 -0.073 0.000 1.413 309 I CB -0.432 37.542 38.000 -0.044 0.000 1.073 309 I HN 0.363 nan 8.210 nan 0.000 0.424 310 N N -0.055 118.593 118.700 -0.088 0.000 2.216 310 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 310 N C 1.914 177.407 175.510 -0.028 0.000 1.017 310 N CA 1.184 54.208 53.050 -0.043 0.000 0.861 310 N CB -0.660 37.807 38.487 -0.034 0.000 0.986 310 N HN 0.424 nan 8.380 nan 0.000 0.428 311 C N 0.604 119.887 119.300 -0.028 0.000 2.440 311 C HA 0.119 4.579 4.460 -0.000 0.000 0.278 311 C C 2.460 177.457 174.990 0.012 0.000 1.295 311 C CA 0.221 59.259 59.018 0.034 0.000 1.738 311 C CB -1.165 26.675 27.740 0.167 0.000 1.987 311 C HN 0.373 nan 8.230 nan 0.000 0.492 312 L N -0.003 121.203 121.223 -0.027 0.000 2.217 312 L HA 0.025 4.364 4.340 -0.000 0.000 0.211 312 L C 2.575 179.406 176.870 -0.064 0.000 1.107 312 L CA 1.066 55.853 54.840 -0.088 0.000 0.783 312 L CB -0.551 41.421 42.059 -0.145 0.000 0.919 312 L HN 0.261 nan 8.230 nan 0.000 0.442 313 R N 0.083 120.559 120.500 -0.039 0.000 2.346 313 R HA 0.065 4.405 4.340 -0.000 0.000 0.225 313 R C 1.178 177.470 176.300 -0.013 0.000 0.987 313 R CA 0.528 56.615 56.100 -0.022 0.000 1.106 313 R CB -0.173 30.121 30.300 -0.010 0.000 1.090 313 R HN 0.399 nan 8.270 nan 0.000 0.502 314 G N 0.551 109.341 108.800 -0.016 0.000 2.166 314 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 314 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 314 G C 0.426 175.326 174.900 -0.001 0.000 0.986 314 G CA 0.672 45.767 45.100 -0.008 0.000 0.683 314 G HN 0.369 nan 8.290 nan 0.000 0.527 315 D N -0.754 119.646 120.400 -0.001 0.000 2.149 315 D HA 0.128 4.768 4.640 -0.000 0.000 0.206 315 D C 1.405 177.710 176.300 0.008 0.000 0.967 315 D CA 1.158 55.160 54.000 0.004 0.000 0.848 315 D CB 0.146 40.948 40.800 0.003 0.000 0.998 315 D HN 0.428 nan 8.370 nan 0.000 0.474 316 C N 0.929 120.235 119.300 0.008 0.000 2.771 316 C HA 0.401 4.861 4.460 -0.000 0.000 0.333 316 C C 0.148 175.152 174.990 0.023 0.000 1.267 316 C CA -0.830 58.197 59.018 0.015 0.000 1.721 316 C CB 2.191 29.937 27.740 0.011 0.000 2.222 316 C HN 0.082 nan 8.230 nan 0.000 0.485 317 E N 2.084 122.300 120.200 0.027 0.000 2.349 317 E HA 0.333 4.683 4.350 -0.000 0.000 0.265 317 E C -2.247 174.388 176.600 0.057 0.000 1.064 317 E CA -1.797 54.621 56.400 0.031 0.000 0.886 317 E CB 0.346 30.061 29.700 0.024 0.000 1.036 317 E HN 0.398 nan 8.360 nan 0.000 0.413 318 P HA 0.041 nan 4.420 nan 0.000 0.271 318 P C 0.381 177.742 177.300 0.102 0.000 1.216 318 P CA 0.107 63.306 63.100 0.165 0.000 0.771 318 P CB 0.768 32.529 31.700 0.102 0.000 0.864 319 E N 2.389 122.646 120.200 0.094 0.000 2.077 319 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 319 E C -0.248 176.411 176.600 0.098 0.000 0.989 319 E CA 1.077 57.527 56.400 0.082 0.000 0.800 319 E CB -0.032 29.699 29.700 0.052 0.000 0.746 319 E HN 0.327 nan 8.360 nan 0.000 0.452 320 T N 2.687 117.346 114.554 0.175 0.000 3.064 320 T HA 0.127 4.476 4.350 -0.000 0.000 0.367 320 T C -1.096 173.680 174.700 0.127 0.000 1.202 320 T CA -0.654 61.526 62.100 0.135 0.000 1.133 320 T CB 0.867 69.811 68.868 0.126 0.000 1.074 320 T HN 0.305 nan 8.240 nan 0.000 0.519 321 D N 1.548 121.963 120.400 0.024 0.000 2.478 321 D HA 0.312 4.952 4.640 -0.000 0.000 0.269 321 D C 1.688 177.955 176.300 -0.056 0.000 1.232 321 D CA -0.501 53.452 54.000 -0.078 0.000 1.059 321 D CB 0.095 40.814 40.800 -0.134 0.000 1.104 321 D HN 0.329 nan 8.370 nan 0.000 0.566 322 G N -0.701 108.043 108.800 -0.095 0.000 2.418 322 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 322 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 322 G C 1.643 176.518 174.900 -0.043 0.000 1.158 322 G CA 0.466 45.523 45.100 -0.071 0.000 0.771 322 G HN 0.444 nan 8.290 nan 0.000 0.545 323 R N -0.002 120.477 120.500 -0.036 0.000 2.092 323 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 323 R C 2.511 178.827 176.300 0.027 0.000 1.119 323 R CA 1.021 57.117 56.100 -0.006 0.000 0.970 323 R CB -0.166 30.131 30.300 -0.006 0.000 0.864 323 R HN 0.264 nan 8.270 nan 0.000 0.440 324 E N -0.127 120.088 120.200 0.025 0.000 2.085 324 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 324 E C 2.042 178.665 176.600 0.038 0.000 0.994 324 E CA 1.579 58.005 56.400 0.044 0.000 0.801 324 E CB -0.297 29.425 29.700 0.035 0.000 0.743 324 E HN 0.493 nan 8.360 nan 0.000 0.453 325 G N 0.947 109.759 108.800 0.019 0.000 2.422 325 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 325 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 325 G C 1.743 176.674 174.900 0.052 0.000 1.140 325 G CA 0.280 45.390 45.100 0.016 0.000 0.775 325 G HN 0.154 nan 8.290 nan 0.000 0.545 326 L N -0.161 121.102 121.223 0.066 0.000 2.083 326 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 326 L C 3.185 180.177 176.870 0.203 0.000 1.083 326 L CA 0.766 55.702 54.840 0.160 0.000 0.752 326 L CB -0.302 41.827 42.059 0.117 0.000 0.899 326 L HN 0.151 nan 8.230 nan 0.000 0.433 327 Q N 0.056 119.929 119.800 0.122 0.000 1.998 327 Q HA -0.245 4.095 4.340 -0.000 0.000 0.209 327 Q C 2.517 178.547 176.000 0.050 0.000 1.002 327 Q CA 2.311 58.166 55.803 0.086 0.000 0.858 327 Q CB -0.953 27.836 28.738 0.086 0.000 0.932 327 Q HN 0.618 nan 8.270 nan 0.000 0.416 328 S N 0.275 116.005 115.700 0.050 0.000 2.400 328 S HA -0.153 4.317 4.470 -0.000 0.000 0.232 328 S C 1.931 176.536 174.600 0.008 0.000 1.025 328 S CA 1.308 59.520 58.200 0.021 0.000 0.993 328 S CB -0.413 62.796 63.200 0.014 0.000 0.808 328 S HN 0.296 nan 8.310 nan 0.000 0.478 329 L N 1.656 122.920 121.223 0.069 0.000 2.156 329 L HA 0.293 4.633 4.340 -0.000 0.000 0.208 329 L C 2.614 179.505 176.870 0.035 0.000 1.095 329 L CA 1.404 56.305 54.840 0.102 0.000 0.770 329 L CB -1.060 41.126 42.059 0.212 0.000 0.914 329 L HN 0.352 nan 8.230 nan 0.000 0.439 330 A N -0.488 122.299 122.820 -0.054 0.000 1.902 330 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 330 A C 2.312 179.660 177.584 -0.393 0.000 1.181 330 A CA 1.883 53.598 52.037 -0.537 0.000 0.623 330 A CB -0.867 17.801 19.000 -0.554 0.000 0.818 330 A HN 0.466 nan 8.150 nan 0.000 0.443 331 L N -0.618 120.462 121.223 -0.238 0.000 2.017 331 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 331 L C 2.584 179.307 176.870 -0.245 0.000 1.073 331 L CA 1.427 56.132 54.840 -0.224 0.000 0.745 331 L CB -0.408 41.561 42.059 -0.150 0.000 0.894 331 L HN 0.422 nan 8.230 nan 0.000 0.432 332 L N -1.032 120.056 121.223 -0.226 0.000 2.079 332 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 332 L C 2.490 179.095 176.870 -0.442 0.000 1.081 332 L CA 1.690 56.319 54.840 -0.352 0.000 0.752 332 L CB -0.889 40.967 42.059 -0.337 0.000 0.896 332 L HN 0.281 nan 8.230 nan 0.000 0.433 333 T N -0.262 114.102 114.554 -0.315 0.000 2.737 333 T HA -0.152 4.197 4.350 -0.000 0.000 0.265 333 T C 2.090 176.644 174.700 -0.243 0.000 1.038 333 T CA 1.216 63.167 62.100 -0.249 0.000 1.144 333 T CB -0.349 68.355 68.868 -0.273 0.000 0.866 333 T HN 0.438 nan 8.240 nan 0.000 0.434 334 A N 1.395 124.030 122.820 -0.308 0.000 1.884 334 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 334 A C 2.304 179.739 177.584 -0.248 0.000 1.197 334 A CA 1.757 53.627 52.037 -0.279 0.000 0.637 334 A CB -1.027 17.798 19.000 -0.292 0.000 0.827 334 A HN 0.522 nan 8.150 nan 0.000 0.450 335 I N -1.997 118.414 120.570 -0.265 0.000 2.226 335 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 335 I C 2.415 178.466 176.117 -0.110 0.000 1.100 335 I CA 1.277 62.412 61.300 -0.276 0.000 1.374 335 I CB -0.320 37.435 38.000 -0.409 0.000 1.057 335 I HN 0.379 nan 8.210 nan 0.000 0.413 336 Y N 0.976 121.119 120.300 -0.261 0.000 2.220 336 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 336 Y C 2.678 178.434 175.900 -0.239 0.000 1.129 336 Y CA 0.855 58.829 58.100 -0.210 0.000 1.161 336 Y CB -0.845 37.537 38.460 -0.130 0.000 0.997 336 Y HN 0.095 nan 8.280 nan 0.000 0.522 337 R N -0.731 119.724 120.500 -0.074 0.000 2.083 337 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 337 R C 2.647 178.822 176.300 -0.209 0.000 1.137 337 R CA 1.531 57.541 56.100 -0.149 0.000 0.951 337 R CB -0.663 29.545 30.300 -0.153 0.000 0.851 337 R HN 0.140 nan 8.270 nan 0.000 0.434 338 S N 0.373 115.911 115.700 -0.269 0.000 2.353 338 S HA -0.197 4.273 4.470 -0.000 0.000 0.222 338 S C 2.064 176.380 174.600 -0.473 0.000 1.035 338 S CA 1.461 59.403 58.200 -0.430 0.000 1.025 338 S CB -0.199 62.662 63.200 -0.565 0.000 0.902 338 S HN 0.466 nan 8.310 nan 0.000 0.440 339 A N 1.668 124.270 122.820 -0.364 0.000 1.898 339 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 339 A C 2.235 179.698 177.584 -0.200 0.000 1.181 339 A CA 1.638 53.504 52.037 -0.284 0.000 0.620 339 A CB -0.710 18.183 19.000 -0.177 0.000 0.819 339 A HN 0.638 nan 8.150 nan 0.000 0.442 340 R N -0.533 119.845 120.500 -0.203 0.000 2.073 340 R HA -0.120 4.219 4.340 -0.000 0.000 0.229 340 R C 0.870 177.083 176.300 -0.145 0.000 1.120 340 R CA 1.739 57.733 56.100 -0.177 0.000 0.967 340 R CB -0.245 29.916 30.300 -0.231 0.000 0.862 340 R HN 0.391 nan 8.270 nan 0.000 0.436 341 D N -0.887 119.414 120.400 -0.165 0.000 2.333 341 D HA 0.071 4.711 4.640 -0.000 0.000 0.208 341 D C 0.860 177.103 176.300 -0.095 0.000 0.984 341 D CA 1.155 55.081 54.000 -0.123 0.000 0.873 341 D CB 0.349 41.080 40.800 -0.115 0.000 0.935 341 D HN 0.534 nan 8.370 nan 0.000 0.521 342 G N 0.548 109.263 108.800 -0.141 0.000 2.198 342 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.257 342 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.257 342 G C -0.039 174.919 174.900 0.097 0.000 1.042 342 G CA 0.333 45.417 45.100 -0.027 0.000 0.791 342 G HN 0.323 nan 8.290 nan 0.000 0.502 343 V N -0.432 119.468 119.914 -0.024 0.000 2.971 343 V HA 0.615 4.735 4.120 -0.000 0.000 0.309 343 V C 0.735 176.848 176.094 0.032 0.000 1.130 343 V CA -1.005 61.339 62.300 0.072 0.000 0.964 343 V CB 1.976 33.792 31.823 -0.011 0.000 1.029 343 V HN 0.601 nan 8.190 nan 0.000 0.427 344 R N 4.029 124.622 120.500 0.154 0.000 2.570 344 R HA 0.286 4.626 4.340 -0.000 0.000 0.277 344 R C -1.073 175.199 176.300 -0.046 0.000 1.039 344 R CA 0.038 56.191 56.100 0.089 0.000 1.065 344 R CB 0.343 30.683 30.300 0.067 0.000 0.964 344 R HN 0.504 nan 8.270 nan 0.000 0.428 345 I N 7.564 128.071 120.570 -0.106 0.000 2.410 345 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 345 I C -2.183 173.848 176.117 -0.144 0.000 1.009 345 I CA -2.691 58.526 61.300 -0.139 0.000 1.111 345 I CB 1.447 39.333 38.000 -0.189 0.000 1.262 345 I HN 0.665 nan 8.210 nan 0.000 0.443 346 P HA 0.571 nan 4.420 nan 0.000 0.285 346 P C -1.057 176.151 177.300 -0.154 0.000 1.285 346 P CA -0.629 62.394 63.100 -0.128 0.000 0.854 346 P CB 2.339 33.985 31.700 -0.091 0.000 1.180 347 L N 0.721 121.854 121.223 -0.151 0.000 2.323 347 L HA 0.564 4.904 4.340 -0.000 0.000 0.265 347 L C -2.062 174.743 176.870 -0.109 0.000 1.012 347 L CA -2.142 52.599 54.840 -0.164 0.000 0.820 347 L CB 2.175 44.124 42.059 -0.182 0.000 1.334 347 L HN 0.304 nan 8.230 nan 0.000 0.427 348 P HA 0.357 nan 4.420 nan 0.000 0.282 348 P C -1.011 176.219 177.300 -0.117 0.000 1.259 348 P CA -0.598 62.440 63.100 -0.104 0.000 0.826 348 P CB 1.129 32.813 31.700 -0.027 0.000 1.064 349 L N 1.150 122.248 121.223 -0.210 0.000 2.436 349 L HA 0.201 4.541 4.340 -0.000 0.000 0.265 349 L C 1.094 177.985 176.870 0.035 0.000 1.168 349 L CA -0.468 54.241 54.840 -0.218 0.000 0.815 349 L CB -0.097 41.564 42.059 -0.663 0.000 1.109 349 L HN 0.320 nan 8.230 nan 0.000 0.462 350 D N 0.000 120.439 120.400 0.066 0.000 6.856 350 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 350 D CA 0.000 54.086 54.000 0.144 0.000 0.868 350 D CB 0.000 40.849 40.800 0.081 0.000 0.688 350 D HN 0.000 nan 8.370 nan 0.000 0.683