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 1g4h_1_A DATA FIRST_RESID 3 DATA SEQUENCE LGAKPFGEKK FIEIKGRRMA YIDEGTGDPI LFQHGNPTSS YLWRNIMPHC DATA SEQUENCE AGLGRLIACD LIGMGDSDKL DPSGPERYAY AEHRDYLDAL WEALDLGDRV DATA SEQUENCE VLVVHDWGSA LGFDWARRHR ERVQGIAYME AIAMPIEWAD FPEQDRDLFQ DATA SEQUENCE AFRSQAGEEL VLQDNVFVEQ VLPGLILRPL SEAEMAAYRE PFLAAGEARR DATA SEQUENCE PTLSWPRQIP IAGTPADVVA IARDYAGWLS ESPIPKLFIN AEPGALTTGR DATA SEQUENCE MRDFCRTWPN QTEITVAGAH FIQEDSPDEI GAAIAAFVXR LRPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.866 176.870 -0.006 0.000 1.165 3 L CA 0.000 54.841 54.840 0.002 0.000 0.813 3 L CB 0.000 42.061 42.059 0.004 0.000 0.961 4 G N 0.382 109.182 108.800 -0.001 0.000 3.067 4 G HA2 0.275 4.247 3.960 0.021 0.000 0.686 4 G HA3 0.275 4.247 3.960 0.021 0.000 0.686 4 G C -0.116 174.778 174.900 -0.011 0.000 1.119 4 G CA -0.028 45.071 45.100 -0.002 0.000 0.790 4 G HN 0.714 nan 8.290 nan 0.000 0.605 5 A N 1.867 124.705 122.820 0.029 0.000 2.348 5 A HA 0.497 4.829 4.320 0.021 0.000 0.224 5 A C 1.269 178.935 177.584 0.136 0.000 1.227 5 A CA 1.052 53.147 52.037 0.097 0.000 0.885 5 A CB 0.134 19.206 19.000 0.120 0.000 0.933 5 A HN 0.629 nan 8.150 nan 0.000 0.506 6 K N 2.197 122.634 120.400 0.062 0.000 2.350 6 K HA 0.222 4.555 4.320 0.021 0.000 0.279 6 K C -2.602 174.034 176.600 0.060 0.000 1.027 6 K CA -1.912 54.420 56.287 0.075 0.000 0.969 6 K CB 0.724 33.249 32.500 0.040 0.000 0.954 6 K HN 0.160 nan 8.250 nan 0.000 0.474 7 P HA 0.016 nan 4.420 nan 0.000 0.273 7 P C -0.527 176.833 177.300 0.100 0.000 1.250 7 P CA -0.305 62.863 63.100 0.112 0.000 0.793 7 P CB 0.354 32.158 31.700 0.173 0.000 1.011 8 F N 0.721 120.640 119.950 -0.052 0.000 2.405 8 F HA 0.494 5.034 4.527 0.020 0.000 0.355 8 F C 0.840 176.618 175.800 -0.038 0.000 1.121 8 F CA 0.871 58.839 58.000 -0.055 0.000 1.112 8 F CB 0.078 39.031 39.000 -0.079 0.000 1.126 8 F HN 0.784 nan 8.300 nan 0.000 0.481 9 G N 4.934 113.373 108.800 -0.603 0.000 2.692 9 G HA2 -0.188 3.785 3.960 0.021 0.000 0.248 9 G HA3 -0.188 3.785 3.960 0.021 0.000 0.248 9 G C -0.778 173.990 174.900 -0.220 0.000 1.340 9 G CA -0.529 44.279 45.100 -0.486 0.000 0.896 9 G HN 0.710 nan 8.290 nan 0.000 0.570 10 E N 0.167 120.254 120.200 -0.188 0.000 2.202 10 E HA 0.534 4.897 4.350 0.021 0.000 0.272 10 E C 0.181 176.689 176.600 -0.154 0.000 0.951 10 E CA -1.034 55.291 56.400 -0.123 0.000 0.813 10 E CB 1.762 31.404 29.700 -0.096 0.000 1.151 10 E HN 0.457 nan 8.360 nan 0.000 0.398 11 K N 1.779 122.097 120.400 -0.136 0.000 2.322 11 K HA 0.159 4.492 4.320 0.021 0.000 0.283 11 K C -0.407 175.964 176.600 -0.381 0.000 1.042 11 K CA 0.095 56.212 56.287 -0.284 0.000 0.958 11 K CB 0.454 32.804 32.500 -0.249 0.000 0.984 11 K HN 0.214 nan 8.250 nan 0.000 0.473 12 K N 2.854 122.837 120.400 -0.694 0.000 2.208 12 K HA 0.488 4.821 4.320 0.021 0.000 0.247 12 K C -0.901 175.231 176.600 -0.779 0.000 0.953 12 K CA -0.777 55.134 56.287 -0.626 0.000 0.837 12 K CB 1.172 33.169 32.500 -0.838 0.000 1.131 12 K HN 0.289 nan 8.250 nan 0.000 0.431 13 F N 1.395 121.301 119.950 -0.074 0.000 2.563 13 F HA 0.602 5.137 4.527 0.012 0.000 0.316 13 F C -0.209 175.729 175.800 0.229 0.000 1.076 13 F CA -0.932 57.136 58.000 0.114 0.000 0.921 13 F CB 1.554 40.592 39.000 0.063 0.000 1.209 13 F HN 0.293 nan 8.300 nan 0.000 0.462 14 I N 1.299 122.129 120.570 0.434 0.000 2.752 14 I HA 0.282 4.465 4.170 0.021 0.000 0.295 14 I C -1.262 174.989 176.117 0.223 0.000 1.219 14 I CA -0.520 60.959 61.300 0.299 0.000 1.030 14 I CB 2.038 40.199 38.000 0.268 0.000 1.259 14 I HN 0.656 nan 8.210 nan 0.000 0.423 15 E N 6.738 127.034 120.200 0.160 0.000 2.259 15 E HA 0.396 4.759 4.350 0.021 0.000 0.281 15 E C -1.614 175.048 176.600 0.103 0.000 1.037 15 E CA -0.391 56.087 56.400 0.130 0.000 0.854 15 E CB 1.033 30.791 29.700 0.095 0.000 1.051 15 E HN 0.430 nan 8.360 nan 0.000 0.409 16 I N 4.403 125.043 120.570 0.117 0.000 2.499 16 I HA 0.136 4.318 4.170 0.021 0.000 0.288 16 I C -0.021 176.130 176.117 0.056 0.000 1.048 16 I CA -0.439 60.906 61.300 0.076 0.000 1.062 16 I CB 1.834 39.898 38.000 0.107 0.000 1.238 16 I HN 0.611 nan 8.210 nan 0.000 0.426 17 K N 4.379 124.750 120.400 -0.048 0.000 3.012 17 K HA -0.232 4.101 4.320 0.021 0.000 0.259 17 K C 1.005 177.617 176.600 0.020 0.000 0.989 17 K CA 0.713 56.941 56.287 -0.099 0.000 0.728 17 K CB -1.623 30.645 32.500 -0.387 0.000 1.260 17 K HN 1.266 nan 8.250 nan 0.000 0.480 18 G N -0.489 108.338 108.800 0.044 0.000 2.162 18 G HA2 -0.336 3.637 3.960 0.021 0.000 0.260 18 G HA3 -0.336 3.637 3.960 0.021 0.000 0.260 18 G C -0.061 174.894 174.900 0.092 0.000 0.976 18 G CA 0.647 45.782 45.100 0.058 0.000 0.655 18 G HN 0.260 nan 8.290 nan 0.000 0.533 19 R N -0.684 119.904 120.500 0.146 0.000 2.892 19 R HA 0.680 5.032 4.340 0.021 0.000 0.265 19 R C 0.074 176.470 176.300 0.160 0.000 1.025 19 R CA -1.089 55.104 56.100 0.155 0.000 0.982 19 R CB 1.228 31.656 30.300 0.212 0.000 1.185 19 R HN 0.340 nan 8.270 nan 0.000 0.484 20 R N 1.346 121.936 120.500 0.151 0.000 2.294 20 R HA 0.485 4.837 4.340 0.021 0.000 0.319 20 R C -0.652 175.794 176.300 0.244 0.000 0.984 20 R CA -0.157 56.066 56.100 0.205 0.000 0.861 20 R CB 0.908 31.323 30.300 0.192 0.000 1.104 20 R HN 0.498 nan 8.270 nan 0.000 0.451 21 M N 3.307 123.072 119.600 0.274 0.000 2.456 21 M HA 0.505 4.998 4.480 0.021 0.000 0.324 21 M C -0.702 175.743 176.300 0.243 0.000 1.124 21 M CA -0.949 54.498 55.300 0.244 0.000 0.959 21 M CB 2.379 35.105 32.600 0.211 0.000 1.692 21 M HN 0.764 nan 8.290 nan 0.000 0.444 22 A N 2.698 125.583 122.820 0.108 0.000 2.312 22 A HA 0.921 5.253 4.320 0.021 0.000 0.328 22 A C -1.444 176.184 177.584 0.073 0.000 1.158 22 A CA -0.374 51.522 52.037 -0.234 0.000 0.821 22 A CB 0.755 19.468 19.000 -0.479 0.000 1.170 22 A HN 0.848 nan 8.150 nan 0.000 0.490 23 Y N -1.378 118.798 120.300 -0.207 0.000 2.677 23 Y HA 0.708 5.269 4.550 0.019 0.000 0.334 23 Y C -1.459 174.411 175.900 -0.048 0.000 1.196 23 Y CA -1.598 56.481 58.100 -0.035 0.000 1.059 23 Y CB 0.552 39.039 38.460 0.044 0.000 1.315 23 Y HN 0.525 nan 8.280 nan 0.000 0.455 24 I N 2.170 122.784 120.570 0.073 0.000 2.412 24 I HA 0.430 4.612 4.170 0.021 0.000 0.296 24 I C -1.172 175.038 176.117 0.154 0.000 0.987 24 I CA -0.420 60.881 61.300 0.002 0.000 1.180 24 I CB 1.767 39.831 38.000 0.108 0.000 1.340 24 I HN 0.653 nan 8.210 nan 0.000 0.455 25 D N 5.850 126.291 120.400 0.068 0.000 2.323 25 D HA 0.249 4.901 4.640 0.021 0.000 0.242 25 D C -1.113 175.229 176.300 0.069 0.000 1.347 25 D CA -0.296 53.799 54.000 0.159 0.000 0.988 25 D CB 1.005 41.988 40.800 0.306 0.000 1.314 25 D HN 0.314 nan 8.370 nan 0.000 0.564 26 E N 1.450 121.703 120.200 0.088 0.000 2.210 26 E HA 0.663 5.025 4.350 0.021 0.000 0.266 26 E C 0.598 177.247 176.600 0.083 0.000 0.883 26 E CA -0.694 55.734 56.400 0.046 0.000 0.761 26 E CB 1.825 31.518 29.700 -0.011 0.000 1.156 26 E HN 0.714 nan 8.360 nan 0.000 0.412 27 G N 1.835 110.665 108.800 0.050 0.000 2.631 27 G HA2 -0.097 3.876 3.960 0.021 0.000 0.504 27 G HA3 -0.097 3.876 3.960 0.021 0.000 0.504 27 G C -0.375 174.551 174.900 0.044 0.000 1.306 27 G CA -0.367 44.766 45.100 0.054 0.000 0.897 27 G HN 0.763 nan 8.290 nan 0.000 0.520 28 T N -2.357 112.219 114.554 0.036 0.000 2.901 28 T HA 1.061 5.424 4.350 0.021 0.000 0.293 28 T C 0.880 175.592 174.700 0.021 0.000 1.084 28 T CA 0.688 62.804 62.100 0.027 0.000 1.008 28 T CB 1.716 70.597 68.868 0.021 0.000 1.170 28 T HN 3.023 nan 8.240 nan 0.000 0.509 29 G N 0.906 109.714 108.800 0.013 0.000 2.447 29 G HA2 0.037 4.009 3.960 0.021 0.000 0.220 29 G HA3 0.037 4.009 3.960 0.021 0.000 0.220 29 G C -1.512 173.385 174.900 -0.004 0.000 1.261 29 G CA -0.576 44.527 45.100 0.005 0.000 1.000 29 G HN 0.933 nan 8.290 nan 0.000 0.515 30 D N 2.290 122.682 120.400 -0.014 0.000 2.389 30 D HA 0.454 5.106 4.640 0.021 0.000 0.247 30 D C -1.987 174.287 176.300 -0.042 0.000 1.128 30 D CA -0.311 53.672 54.000 -0.028 0.000 0.884 30 D CB 0.998 41.779 40.800 -0.033 0.000 1.194 30 D HN 0.138 nan 8.370 nan 0.000 0.441 31 P HA 0.151 nan 4.420 nan 0.000 0.269 31 P C -0.304 176.914 177.300 -0.136 0.000 1.209 31 P CA 0.092 63.132 63.100 -0.101 0.000 0.776 31 P CB 0.631 32.231 31.700 -0.167 0.000 0.876 32 I N 3.199 123.693 120.570 -0.127 0.000 2.437 32 I HA 0.203 4.386 4.170 0.021 0.000 0.279 32 I C -0.572 175.359 176.117 -0.310 0.000 1.028 32 I CA -0.796 60.364 61.300 -0.232 0.000 1.142 32 I CB 1.167 39.103 38.000 -0.108 0.000 1.266 32 I HN 0.115 nan 8.210 nan 0.000 0.461 33 L N 7.553 128.495 121.223 -0.468 0.000 2.255 33 L HA 0.484 4.837 4.340 0.021 0.000 0.289 33 L C -0.961 175.571 176.870 -0.563 0.000 1.046 33 L CA 0.082 54.650 54.840 -0.454 0.000 0.816 33 L CB 0.229 41.888 42.059 -0.666 0.000 1.197 33 L HN 0.182 nan 8.230 nan 0.000 0.427 34 F N 3.628 123.329 119.950 -0.416 0.000 2.405 34 F HA 0.542 5.081 4.527 0.019 0.000 0.355 34 F C 0.301 175.886 175.800 -0.358 0.000 1.121 34 F CA -0.517 57.024 58.000 -0.765 0.000 1.112 34 F CB 1.250 39.451 39.000 -1.331 0.000 1.126 34 F HN 0.389 nan 8.300 nan 0.000 0.481 35 Q N 4.196 124.024 119.800 0.047 0.000 2.327 35 Q HA 0.192 4.545 4.340 0.021 0.000 0.270 35 Q C -0.283 176.125 176.000 0.679 0.000 1.022 35 Q CA -0.662 55.374 55.803 0.388 0.000 0.773 35 Q CB 0.621 29.547 28.738 0.314 0.000 1.251 35 Q HN 0.684 nan 8.270 nan 0.000 0.457 36 H N 1.293 120.843 119.070 0.801 0.000 2.581 36 H HA 0.696 5.263 4.556 0.020 0.000 0.369 36 H C -0.305 175.248 175.328 0.374 0.000 1.351 36 H CA 0.010 56.431 56.048 0.623 0.000 1.434 36 H CB 0.733 30.789 29.762 0.490 0.000 1.558 36 H HN 0.633 nan 8.280 nan 0.000 0.608 37 G N -0.048 108.989 108.800 0.395 0.000 3.264 37 G HA2 0.141 4.114 3.960 0.021 0.000 0.168 37 G HA3 0.141 4.114 3.960 0.021 0.000 0.168 37 G C -0.794 174.291 174.900 0.308 0.000 1.145 37 G CA -0.830 44.362 45.100 0.153 0.000 0.855 37 G HN 0.699 nan 8.290 nan 0.000 0.629 38 N N 1.071 119.862 118.700 0.153 0.000 2.430 38 N HA 0.521 5.274 4.740 0.021 0.000 0.292 38 N C -2.365 173.353 175.510 0.347 0.000 1.051 38 N CA -1.966 51.163 53.050 0.131 0.000 0.917 38 N CB 2.327 40.733 38.487 -0.136 0.000 1.164 38 N HN 0.096 nan 8.380 nan 0.000 0.484 39 P HA 0.180 nan 4.420 nan 0.000 0.239 39 P C -0.511 176.978 177.300 0.314 0.000 1.880 39 P CA -0.238 62.948 63.100 0.143 0.000 1.088 39 P CB 0.024 31.705 31.700 -0.032 0.000 1.721 40 T N -2.219 112.567 114.554 0.386 0.000 2.990 40 T HA 0.698 5.061 4.350 0.021 0.000 0.296 40 T C 0.509 175.223 174.700 0.023 0.000 1.189 40 T CA -0.299 62.014 62.100 0.354 0.000 0.938 40 T CB 0.596 69.704 68.868 0.401 0.000 1.994 40 T HN 0.280 nan 8.240 nan 0.000 0.584 41 S N -1.278 114.282 115.700 -0.233 0.000 2.755 41 S HA 0.360 4.843 4.470 0.021 0.000 0.286 41 S C 1.308 175.818 174.600 -0.149 0.000 1.207 41 S CA 0.031 57.780 58.200 -0.752 0.000 0.892 41 S CB 0.525 63.614 63.200 -0.185 0.000 1.240 41 S HN 1.241 nan 8.310 nan 0.000 0.525 42 S N 0.088 115.865 115.700 0.129 0.000 2.419 42 S HA -0.201 4.282 4.470 0.021 0.000 0.235 42 S C 1.544 176.332 174.600 0.314 0.000 1.019 42 S CA 1.490 59.923 58.200 0.388 0.000 0.982 42 S CB -1.250 62.134 63.200 0.307 0.000 0.789 42 S HN 0.802 nan 8.310 nan 0.000 0.490 43 Y N 2.119 122.444 120.300 0.042 0.000 2.298 43 Y HA -0.126 4.436 4.550 0.020 0.000 0.287 43 Y C 2.064 177.934 175.900 -0.050 0.000 1.164 43 Y CA 1.259 59.327 58.100 -0.054 0.000 1.229 43 Y CB -0.521 37.793 38.460 -0.243 0.000 0.977 43 Y HN 0.341 nan 8.280 nan 0.000 0.538 44 L N -0.913 120.340 121.223 0.049 0.000 2.187 44 L HA -0.190 4.163 4.340 0.021 0.000 0.213 44 L C 1.150 177.793 176.870 -0.378 0.000 1.100 44 L CA 1.877 56.628 54.840 -0.149 0.000 0.765 44 L CB -0.607 41.280 42.059 -0.285 0.000 0.904 44 L HN 0.328 nan 8.230 nan 0.000 0.437 45 W N -0.229 121.043 121.300 -0.047 0.000 3.316 45 W HA 0.199 4.872 4.660 0.021 0.000 0.327 45 W C 2.253 178.584 176.519 -0.314 0.000 1.232 45 W CA 0.050 57.286 57.345 -0.182 0.000 1.805 45 W CB -0.247 29.062 29.460 -0.252 0.000 1.090 45 W HN 0.099 nan 8.180 nan 0.000 0.654 46 R N 0.851 121.272 120.500 -0.131 0.000 2.133 46 R HA -0.190 4.162 4.340 0.021 0.000 0.247 46 R C 0.944 177.142 176.300 -0.170 0.000 1.151 46 R CA 1.832 57.835 56.100 -0.162 0.000 0.971 46 R CB -0.775 29.335 30.300 -0.316 0.000 0.866 46 R HN 0.126 nan 8.270 nan 0.000 0.447 47 N N -0.021 118.590 118.700 -0.148 0.000 2.280 47 N HA 0.164 4.917 4.740 0.021 0.000 0.192 47 N C 1.296 176.799 175.510 -0.012 0.000 1.109 47 N CA 0.446 53.453 53.050 -0.072 0.000 0.855 47 N CB 0.515 38.971 38.487 -0.051 0.000 0.974 47 N HN 0.375 nan 8.380 nan 0.000 0.482 48 I N -0.082 120.443 120.570 -0.075 0.000 3.300 48 I HA 0.064 4.246 4.170 0.021 0.000 0.279 48 I C 1.919 177.949 176.117 -0.145 0.000 1.172 48 I CA 0.285 61.570 61.300 -0.026 0.000 1.431 48 I CB 0.063 38.135 38.000 0.121 0.000 1.240 48 I HN -0.068 nan 8.210 nan 0.000 0.453 49 M N 0.924 120.196 119.600 -0.546 0.000 2.202 49 M HA -0.143 4.349 4.480 0.021 0.000 0.262 49 M C -0.628 175.278 176.300 -0.657 0.000 1.063 49 M CA 2.173 56.947 55.300 -0.876 0.000 1.097 49 M CB -1.473 30.285 32.600 -1.403 0.000 1.382 49 M HN 0.068 nan 8.290 nan 0.000 0.413 50 P HA -0.148 nan 4.420 nan 0.000 0.216 50 P C 0.749 177.981 177.300 -0.113 0.000 1.150 50 P CA 1.418 64.352 63.100 -0.276 0.000 0.837 50 P CB -0.211 31.390 31.700 -0.166 0.000 0.786 51 H N -2.447 116.560 119.070 -0.104 0.000 2.489 51 H HA -0.038 4.531 4.556 0.021 0.000 0.293 51 H C 1.205 176.535 175.328 0.004 0.000 1.066 51 H CA 0.895 56.926 56.048 -0.027 0.000 1.305 51 H CB -0.935 28.823 29.762 -0.006 0.000 1.386 51 H HN 0.177 nan 8.280 nan 0.000 0.551 52 C N 0.882 120.250 119.300 0.113 0.000 2.693 52 C HA 0.540 5.013 4.460 0.021 0.000 0.286 52 C C 1.245 176.285 174.990 0.083 0.000 1.277 52 C CA -0.444 58.641 59.018 0.111 0.000 1.705 52 C CB -1.585 26.259 27.740 0.173 0.000 1.879 52 C HN 0.551 nan 8.230 nan 0.000 0.607 53 A N 0.548 123.407 122.820 0.064 0.000 2.566 53 A HA 0.407 4.740 4.320 0.021 0.000 0.245 53 A C 1.496 179.118 177.584 0.063 0.000 1.056 53 A CA 1.204 53.291 52.037 0.083 0.000 0.757 53 A CB -0.485 18.559 19.000 0.074 0.000 0.979 53 A HN 1.523 nan 8.150 nan 0.000 0.508 54 G N 1.205 110.044 108.800 0.065 0.000 2.184 54 G HA2 -0.261 3.712 3.960 0.021 0.000 0.264 54 G HA3 -0.261 3.712 3.960 0.021 0.000 0.264 54 G C 0.580 175.502 174.900 0.037 0.000 0.975 54 G CA 0.660 45.786 45.100 0.045 0.000 0.642 54 G HN 0.879 nan 8.290 nan 0.000 0.536 55 L N 0.013 121.262 121.223 0.044 0.000 2.585 55 L HA 0.534 4.887 4.340 0.021 0.000 0.226 55 L C 1.411 178.294 176.870 0.021 0.000 1.113 55 L CA 0.639 55.496 54.840 0.029 0.000 0.876 55 L CB 0.123 42.203 42.059 0.034 0.000 1.072 55 L HN 0.712 nan 8.230 nan 0.000 0.468 56 G N -0.102 108.720 108.800 0.036 0.000 2.327 56 G HA2 0.109 4.082 3.960 0.021 0.000 0.291 56 G HA3 0.109 4.082 3.960 0.021 0.000 0.291 56 G C -1.563 173.367 174.900 0.050 0.000 1.290 56 G CA -0.920 44.196 45.100 0.026 0.000 0.857 56 G HN -0.071 nan 8.290 nan 0.000 0.520 57 R N 0.616 121.138 120.500 0.036 0.000 2.248 57 R HA 0.423 4.776 4.340 0.021 0.000 0.337 57 R C -0.188 176.163 176.300 0.084 0.000 1.085 57 R CA -0.414 55.718 56.100 0.054 0.000 0.934 57 R CB -0.231 30.084 30.300 0.025 0.000 1.034 57 R HN 0.376 nan 8.270 nan 0.000 0.465 58 L N 7.256 128.568 121.223 0.149 0.000 2.325 58 L HA 0.346 4.698 4.340 0.021 0.000 0.284 58 L C -0.090 176.913 176.870 0.223 0.000 1.089 58 L CA -0.151 54.827 54.840 0.230 0.000 0.836 58 L CB 0.466 42.688 42.059 0.272 0.000 1.184 58 L HN 0.535 nan 8.230 nan 0.000 0.444 59 I N 2.960 123.660 120.570 0.217 0.000 2.509 59 I HA 0.697 4.880 4.170 0.021 0.000 0.293 59 I C -0.145 176.112 176.117 0.235 0.000 1.020 59 I CA -0.548 60.866 61.300 0.190 0.000 1.088 59 I CB 2.188 40.225 38.000 0.062 0.000 1.267 59 I HN 0.637 nan 8.210 nan 0.000 0.430 60 A N 5.049 128.023 122.820 0.256 0.000 2.446 60 A HA 0.614 4.947 4.320 0.021 0.000 0.282 60 A C -0.985 176.816 177.584 0.362 0.000 1.102 60 A CA -0.382 51.831 52.037 0.293 0.000 0.737 60 A CB 0.750 19.910 19.000 0.268 0.000 1.212 60 A HN 0.744 nan 8.150 nan 0.000 0.434 61 C N 1.408 120.954 119.300 0.410 0.000 2.370 61 C HA 0.603 5.076 4.460 0.021 0.000 0.354 61 C C -0.115 175.160 174.990 0.475 0.000 1.218 61 C CA -0.531 58.740 59.018 0.421 0.000 2.154 61 C CB 0.776 28.759 27.740 0.405 0.000 2.391 61 C HN 0.769 nan 8.230 nan 0.000 0.540 62 D N 2.352 122.991 120.400 0.399 0.000 2.313 62 D HA 0.359 5.011 4.640 0.021 0.000 0.239 62 D C 0.166 176.729 176.300 0.438 0.000 1.142 62 D CA 0.071 54.343 54.000 0.453 0.000 0.847 62 D CB 0.790 41.729 40.800 0.232 0.000 1.082 62 D HN 0.387 nan 8.370 nan 0.000 0.480 63 L N 2.021 123.596 121.223 0.587 0.000 2.499 63 L HA 0.012 4.364 4.340 0.021 0.000 0.281 63 L C 1.004 178.078 176.870 0.341 0.000 1.234 63 L CA -0.473 54.611 54.840 0.407 0.000 0.839 63 L CB 0.223 42.549 42.059 0.446 0.000 1.104 63 L HN 0.309 nan 8.230 nan 0.000 0.500 64 I N 2.013 122.710 120.570 0.212 0.000 2.845 64 I HA 0.065 4.247 4.170 0.021 0.000 0.296 64 I C 1.190 177.375 176.117 0.113 0.000 1.216 64 I CA 1.611 62.912 61.300 0.003 0.000 1.438 64 I CB 0.543 38.280 38.000 -0.438 0.000 1.342 64 I HN 0.775 nan 8.210 nan 0.000 0.577 65 G N 5.390 114.255 108.800 0.108 0.000 2.184 65 G HA2 -0.272 3.701 3.960 0.021 0.000 0.264 65 G HA3 -0.272 3.701 3.960 0.021 0.000 0.264 65 G C 0.236 175.183 174.900 0.079 0.000 0.975 65 G CA 0.606 45.760 45.100 0.090 0.000 0.642 65 G HN 0.575 nan 8.290 nan 0.000 0.536 66 M N -0.918 118.778 119.600 0.161 0.000 2.690 66 M HA 0.598 5.090 4.480 0.021 0.000 0.302 66 M C 1.347 177.686 176.300 0.065 0.000 1.234 66 M CA -0.106 55.303 55.300 0.181 0.000 0.853 66 M CB 1.799 34.659 32.600 0.435 0.000 1.748 66 M HN 1.193 nan 8.290 nan 0.000 0.469 67 G N 0.911 109.681 108.800 -0.050 0.000 2.634 67 G HA2 -0.255 3.717 3.960 0.021 0.000 0.309 67 G HA3 -0.255 3.717 3.960 0.021 0.000 0.309 67 G C 0.060 174.930 174.900 -0.051 0.000 1.265 67 G CA 0.627 45.689 45.100 -0.064 0.000 0.998 67 G HN 0.815 nan 8.290 nan 0.000 0.551 68 D N 1.194 121.607 120.400 0.022 0.000 2.340 68 D HA 0.299 4.952 4.640 0.021 0.000 0.217 68 D C 0.971 177.384 176.300 0.188 0.000 1.081 68 D CA 0.558 54.621 54.000 0.105 0.000 0.842 68 D CB 0.255 41.149 40.800 0.156 0.000 0.934 68 D HN 0.239 nan 8.370 nan 0.000 0.511 69 S N 1.040 116.820 115.700 0.132 0.000 2.580 69 S HA 0.077 4.560 4.470 0.021 0.000 0.274 69 S C 0.187 174.856 174.600 0.115 0.000 1.329 69 S CA -0.594 57.700 58.200 0.157 0.000 1.036 69 S CB 1.323 64.612 63.200 0.148 0.000 0.919 69 S HN 0.064 nan 8.310 nan 0.000 0.515 70 D N 2.232 122.700 120.400 0.113 0.000 2.419 70 D HA 0.097 4.750 4.640 0.021 0.000 0.236 70 D C 0.285 176.611 176.300 0.044 0.000 1.165 70 D CA 0.395 54.436 54.000 0.068 0.000 0.882 70 D CB 0.461 41.298 40.800 0.061 0.000 1.201 70 D HN 0.182 nan 8.370 nan 0.000 0.443 71 K N 1.075 121.504 120.400 0.050 0.000 2.098 71 K HA 0.357 4.690 4.320 0.021 0.000 0.257 71 K C -0.105 176.519 176.600 0.040 0.000 0.999 71 K CA -0.545 55.802 56.287 0.101 0.000 0.924 71 K CB 0.735 33.293 32.500 0.096 0.000 1.028 71 K HN 0.345 nan 8.250 nan 0.000 0.466 72 L N 3.225 124.465 121.223 0.028 0.000 2.353 72 L HA 0.188 4.541 4.340 0.021 0.000 0.269 72 L C -0.219 176.569 176.870 -0.137 0.000 1.085 72 L CA -0.445 54.281 54.840 -0.191 0.000 0.938 72 L CB 0.386 42.108 42.059 -0.563 0.000 1.312 72 L HN 0.277 nan 8.230 nan 0.000 0.429 73 D N 4.308 124.672 120.400 -0.060 0.000 2.210 73 D HA 0.344 4.997 4.640 0.021 0.000 0.249 73 D C -1.848 174.423 176.300 -0.049 0.000 1.062 73 D CA -0.936 53.040 54.000 -0.039 0.000 0.891 73 D CB 1.585 42.380 40.800 -0.009 0.000 1.186 73 D HN 0.281 nan 8.370 nan 0.000 0.432 74 P HA 0.099 nan 4.420 nan 0.000 0.281 74 P C -0.475 176.788 177.300 -0.062 0.000 1.252 74 P CA -0.342 62.735 63.100 -0.038 0.000 0.778 74 P CB 1.172 32.854 31.700 -0.030 0.000 0.895 75 S N 1.327 117.008 115.700 -0.031 0.000 2.617 75 S HA 0.787 5.270 4.470 0.021 0.000 0.283 75 S C 0.105 174.702 174.600 -0.005 0.000 1.189 75 S CA 0.168 58.353 58.200 -0.024 0.000 1.036 75 S CB 0.649 63.907 63.200 0.096 0.000 1.014 75 S HN 0.845 nan 8.310 nan 0.000 0.522 76 G N 2.462 111.257 108.800 -0.007 0.000 2.490 76 G HA2 0.415 4.388 3.960 0.021 0.000 0.308 76 G HA3 0.415 4.388 3.960 0.021 0.000 0.308 76 G C -2.792 172.108 174.900 0.001 0.000 1.286 76 G CA -0.692 44.407 45.100 -0.001 0.000 0.825 76 G HN 0.398 nan 8.290 nan 0.000 0.479 77 P HA -0.000 nan 4.420 nan 0.000 0.221 77 P C 1.200 178.492 177.300 -0.013 0.000 1.145 77 P CA 1.073 64.173 63.100 0.001 0.000 0.795 77 P CB 0.343 32.047 31.700 0.006 0.000 0.775 78 E N -1.264 118.918 120.200 -0.031 0.000 2.474 78 E HA 0.033 4.396 4.350 0.021 0.000 0.194 78 E C 0.934 177.478 176.600 -0.094 0.000 1.041 78 E CA 0.194 56.565 56.400 -0.048 0.000 0.874 78 E CB 0.005 29.678 29.700 -0.045 0.000 0.914 78 E HN 0.156 nan 8.360 nan 0.000 0.498 79 R N -0.384 120.041 120.500 -0.125 0.000 2.528 79 R HA 0.094 4.446 4.340 0.021 0.000 0.271 79 R C -0.564 175.601 176.300 -0.224 0.000 1.056 79 R CA -0.248 55.682 56.100 -0.285 0.000 1.117 79 R CB 0.066 30.108 30.300 -0.431 0.000 1.085 79 R HN -0.064 nan 8.270 nan 0.000 0.530 80 Y N -1.032 119.088 120.300 -0.299 0.000 4.272 80 Y HA -0.257 4.306 4.550 0.021 0.000 0.232 80 Y C 0.082 175.714 175.900 -0.446 0.000 1.149 80 Y CA 0.529 58.358 58.100 -0.451 0.000 1.961 80 Y CB -2.453 35.759 38.460 -0.414 0.000 1.611 80 Y HN 0.673 nan 8.280 nan 0.000 0.682 81 A N -0.426 122.274 122.820 -0.200 0.000 2.296 81 A HA 0.381 4.714 4.320 0.021 0.000 0.264 81 A C 1.093 178.605 177.584 -0.121 0.000 1.097 81 A CA 0.201 52.148 52.037 -0.151 0.000 0.811 81 A CB 0.124 19.097 19.000 -0.045 0.000 1.072 81 A HN 0.452 nan 8.150 nan 0.000 0.495 82 Y N 1.029 121.256 120.300 -0.120 0.000 2.114 82 Y HA -0.232 4.332 4.550 0.025 0.000 0.282 82 Y C 2.423 178.405 175.900 0.137 0.000 1.165 82 Y CA 2.893 61.040 58.100 0.078 0.000 1.148 82 Y CB -0.522 38.069 38.460 0.218 0.000 0.972 82 Y HN 0.632 nan 8.280 nan 0.000 0.504 83 A N -0.059 122.866 122.820 0.174 0.000 1.940 83 A HA -0.288 4.044 4.320 0.021 0.000 0.219 83 A C 2.217 179.788 177.584 -0.021 0.000 1.176 83 A CA 2.069 54.158 52.037 0.086 0.000 0.631 83 A CB -0.937 18.138 19.000 0.124 0.000 0.814 83 A HN 0.699 nan 8.150 nan 0.000 0.446 84 E N -1.304 118.870 120.200 -0.043 0.000 2.072 84 E HA -0.217 4.145 4.350 0.021 0.000 0.190 84 E C 1.795 178.385 176.600 -0.017 0.000 0.982 84 E CA 1.145 57.516 56.400 -0.047 0.000 0.803 84 E CB -0.211 29.401 29.700 -0.148 0.000 0.755 84 E HN 0.793 nan 8.360 nan 0.000 0.453 85 H N -0.235 118.758 119.070 -0.129 0.000 2.387 85 H HA -0.075 4.495 4.556 0.022 0.000 0.299 85 H C 2.184 177.450 175.328 -0.104 0.000 1.090 85 H CA 1.917 57.910 56.048 -0.092 0.000 1.332 85 H CB 0.046 29.750 29.762 -0.096 0.000 1.386 85 H HN 0.030 nan 8.280 nan 0.000 0.516 86 R N 0.609 121.035 120.500 -0.123 0.000 2.073 86 R HA -0.147 4.205 4.340 0.021 0.000 0.234 86 R C 1.354 177.615 176.300 -0.065 0.000 1.134 86 R CA 1.922 57.923 56.100 -0.165 0.000 0.952 86 R CB 0.008 30.171 30.300 -0.227 0.000 0.850 86 R HN 0.316 nan 8.270 nan 0.000 0.433 87 D N -0.463 119.914 120.400 -0.038 0.000 2.123 87 D HA -0.190 4.462 4.640 0.021 0.000 0.196 87 D C 1.715 177.930 176.300 -0.141 0.000 0.992 87 D CA 1.402 55.353 54.000 -0.082 0.000 0.833 87 D CB -0.298 40.430 40.800 -0.120 0.000 0.954 87 D HN 0.324 nan 8.370 nan 0.000 0.455 88 Y N 0.215 120.451 120.300 -0.107 0.000 2.184 88 Y HA -0.076 4.488 4.550 0.024 0.000 0.290 88 Y C 2.228 178.044 175.900 -0.140 0.000 1.129 88 Y CA 0.395 58.436 58.100 -0.098 0.000 1.144 88 Y CB -0.449 37.955 38.460 -0.093 0.000 0.995 88 Y HN -0.069 nan 8.280 nan 0.000 0.513 89 L N 0.214 121.397 121.223 -0.068 0.000 2.083 89 L HA -0.205 4.147 4.340 0.021 0.000 0.209 89 L C 1.595 178.162 176.870 -0.504 0.000 1.083 89 L CA 1.833 56.432 54.840 -0.402 0.000 0.752 89 L CB -0.747 40.953 42.059 -0.599 0.000 0.899 89 L HN 0.088 nan 8.230 nan 0.000 0.433 90 D N -0.456 119.803 120.400 -0.235 0.000 2.097 90 D HA -0.150 4.503 4.640 0.021 0.000 0.195 90 D C 2.211 178.530 176.300 0.032 0.000 0.989 90 D CA 1.546 55.540 54.000 -0.011 0.000 0.827 90 D CB -0.166 40.695 40.800 0.103 0.000 0.966 90 D HN 0.443 nan 8.370 nan 0.000 0.456 91 A N 0.233 123.036 122.820 -0.028 0.000 1.930 91 A HA -0.112 4.221 4.320 0.021 0.000 0.217 91 A C 2.082 179.671 177.584 0.008 0.000 1.175 91 A CA 0.936 52.964 52.037 -0.014 0.000 0.627 91 A CB -0.608 18.343 19.000 -0.082 0.000 0.815 91 A HN 0.264 nan 8.150 nan 0.000 0.443 92 L N -1.467 119.745 121.223 -0.018 0.000 2.027 92 L HA -0.072 4.280 4.340 0.021 0.000 0.206 92 L C 2.113 179.043 176.870 0.100 0.000 1.074 92 L CA 1.731 56.574 54.840 0.005 0.000 0.745 92 L CB -0.822 41.229 42.059 -0.014 0.000 0.898 92 L HN 0.553 nan 8.230 nan 0.000 0.433 93 W N 0.277 121.489 121.300 -0.147 0.000 2.374 93 W HA -0.123 4.546 4.660 0.015 0.000 0.288 93 W C 2.675 179.130 176.519 -0.107 0.000 1.218 93 W CA 1.243 58.460 57.345 -0.214 0.000 1.245 93 W CB -0.859 28.353 29.460 -0.413 0.000 1.126 93 W HN 0.358 nan 8.180 nan 0.000 0.545 94 E N 0.454 120.769 120.200 0.191 0.000 2.072 94 E HA -0.097 4.266 4.350 0.021 0.000 0.190 94 E C 2.213 178.859 176.600 0.076 0.000 0.982 94 E CA 1.944 58.428 56.400 0.141 0.000 0.803 94 E CB -0.630 29.148 29.700 0.130 0.000 0.755 94 E HN -0.026 nan 8.360 nan 0.000 0.453 95 A N 0.517 123.366 122.820 0.048 0.000 2.019 95 A HA -0.064 4.269 4.320 0.021 0.000 0.219 95 A C 2.144 179.722 177.584 -0.009 0.000 1.164 95 A CA 1.119 53.166 52.037 0.017 0.000 0.644 95 A CB -0.599 18.403 19.000 0.004 0.000 0.805 95 A HN 0.360 nan 8.150 nan 0.000 0.449 96 L N -0.905 120.296 121.223 -0.036 0.000 2.552 96 L HA -0.040 4.313 4.340 0.021 0.000 0.227 96 L C 0.458 177.309 176.870 -0.031 0.000 1.146 96 L CA 0.512 55.308 54.840 -0.074 0.000 0.858 96 L CB -0.525 41.445 42.059 -0.148 0.000 0.969 96 L HN 0.451 nan 8.230 nan 0.000 0.451 97 D N 0.283 120.683 120.400 -0.001 0.000 2.927 97 D HA -0.215 4.438 4.640 0.021 0.000 0.236 97 D C 0.755 177.052 176.300 -0.005 0.000 1.163 97 D CA 0.369 54.377 54.000 0.013 0.000 0.801 97 D CB -0.863 39.948 40.800 0.019 0.000 0.975 97 D HN 0.213 nan 8.370 nan 0.000 0.413 98 L N 0.525 121.736 121.223 -0.020 0.000 2.376 98 L HA 0.220 4.573 4.340 0.021 0.000 0.219 98 L C 2.046 178.909 176.870 -0.013 0.000 1.133 98 L CA 0.646 55.452 54.840 -0.057 0.000 0.816 98 L CB -0.744 41.228 42.059 -0.144 0.000 0.933 98 L HN 0.670 nan 8.230 nan 0.000 0.449 99 G N 1.385 110.201 108.800 0.028 0.000 2.681 99 G HA2 -0.289 3.683 3.960 0.021 0.000 0.220 99 G HA3 -0.289 3.683 3.960 0.021 0.000 0.220 99 G C -0.314 174.623 174.900 0.061 0.000 1.353 99 G CA 0.036 45.157 45.100 0.036 0.000 0.872 99 G HN 0.433 nan 8.290 nan 0.000 0.557 100 D N -1.163 119.267 120.400 0.049 0.000 2.538 100 D HA 0.302 4.954 4.640 0.021 0.000 0.231 100 D C 0.943 177.273 176.300 0.050 0.000 1.229 100 D CA -0.216 53.821 54.000 0.062 0.000 0.828 100 D CB 0.363 41.192 40.800 0.049 0.000 1.035 100 D HN 0.351 nan 8.370 nan 0.000 0.495 101 R N 0.903 121.422 120.500 0.032 0.000 2.674 101 R HA 0.292 4.644 4.340 0.021 0.000 0.270 101 R C -1.028 175.268 176.300 -0.007 0.000 1.492 101 R CA -0.472 55.636 56.100 0.012 0.000 1.624 101 R CB 1.146 31.442 30.300 -0.007 0.000 1.307 101 R HN 0.015 nan 8.270 nan 0.000 0.683 102 V N 1.354 121.278 119.914 0.017 0.000 2.546 102 V HA 0.307 4.439 4.120 0.021 0.000 0.284 102 V C 0.537 176.605 176.094 -0.044 0.000 1.050 102 V CA -0.609 61.667 62.300 -0.039 0.000 0.981 102 V CB 2.063 33.862 31.823 -0.040 0.000 0.990 102 V HN 0.023 nan 8.190 nan 0.000 0.474 103 V N 6.627 126.470 119.914 -0.117 0.000 2.370 103 V HA 0.417 4.550 4.120 0.021 0.000 0.283 103 V C -0.077 175.904 176.094 -0.188 0.000 1.023 103 V CA -0.400 61.836 62.300 -0.108 0.000 0.857 103 V CB 1.487 33.225 31.823 -0.141 0.000 0.985 103 V HN 0.614 nan 8.190 nan 0.000 0.443 104 L N 5.621 126.788 121.223 -0.093 0.000 2.307 104 L HA 0.634 4.986 4.340 0.021 0.000 0.282 104 L C -0.606 176.165 176.870 -0.165 0.000 1.051 104 L CA -0.644 54.100 54.840 -0.160 0.000 0.804 104 L CB 1.863 43.926 42.059 0.007 0.000 1.197 104 L HN 0.336 nan 8.230 nan 0.000 0.431 105 V N 4.309 123.996 119.914 -0.379 0.000 2.380 105 V HA 0.432 4.565 4.120 0.021 0.000 0.286 105 V C -0.136 175.804 176.094 -0.256 0.000 1.015 105 V CA -0.603 61.457 62.300 -0.400 0.000 0.834 105 V CB 1.816 33.064 31.823 -0.958 0.000 1.009 105 V HN 0.536 nan 8.190 nan 0.000 0.428 106 V N 1.222 121.168 119.914 0.053 0.000 3.046 106 V HA 0.766 4.899 4.120 0.021 0.000 0.316 106 V C -0.770 175.576 176.094 0.420 0.000 1.104 106 V CA -0.558 61.857 62.300 0.191 0.000 1.006 106 V CB 2.255 34.054 31.823 -0.039 0.000 1.058 106 V HN 0.953 nan 8.190 nan 0.000 0.440 107 H N 0.340 119.572 119.070 0.268 0.000 3.038 107 H HA 0.315 4.883 4.556 0.020 0.000 0.362 107 H C -0.050 175.299 175.328 0.034 0.000 1.167 107 H CA 0.552 56.696 56.048 0.160 0.000 1.197 107 H CB 2.497 32.360 29.762 0.170 0.000 1.840 107 H HN 1.137 nan 8.280 nan 0.000 0.540 108 D N 2.048 122.099 120.400 -0.581 0.000 3.574 108 D HA -0.342 4.310 4.640 0.021 0.000 0.153 108 D C 0.797 176.834 176.300 -0.437 0.000 0.965 108 D CA 2.649 56.330 54.000 -0.533 0.000 1.047 108 D CB -0.938 39.534 40.800 -0.548 0.000 0.492 108 D HN 0.662 nan 8.370 nan 0.000 0.492 109 W N 0.146 121.214 121.300 -0.388 0.000 2.421 109 W HA 0.136 4.809 4.660 0.022 0.000 0.270 109 W C 2.452 178.767 176.519 -0.340 0.000 1.233 109 W CA 0.696 57.722 57.345 -0.532 0.000 1.226 109 W CB -0.435 28.234 29.460 -1.319 0.000 1.121 109 W HN 0.410 nan 8.180 nan 0.000 0.579 110 G N -0.384 108.390 108.800 -0.044 0.000 2.443 110 G HA2 -0.269 3.703 3.960 0.021 0.000 0.219 110 G HA3 -0.269 3.703 3.960 0.021 0.000 0.219 110 G C 1.557 176.429 174.900 -0.047 0.000 1.131 110 G CA 1.327 46.441 45.100 0.023 0.000 0.775 110 G HN 0.318 nan 8.290 nan 0.000 0.547 111 S N 0.791 116.366 115.700 -0.209 0.000 2.395 111 S HA 0.300 4.783 4.470 0.021 0.000 0.225 111 S C 2.594 176.778 174.600 -0.694 0.000 1.027 111 S CA 1.190 58.999 58.200 -0.653 0.000 0.965 111 S CB -0.293 62.477 63.200 -0.715 0.000 0.812 111 S HN 0.463 nan 8.310 nan 0.000 0.482 112 A N 2.155 124.845 122.820 -0.216 0.000 1.877 112 A HA 0.147 4.480 4.320 0.021 0.000 0.216 112 A C 2.315 180.088 177.584 0.314 0.000 1.186 112 A CA 1.427 53.530 52.037 0.110 0.000 0.620 112 A CB -0.909 18.298 19.000 0.346 0.000 0.822 112 A HN 0.528 nan 8.150 nan 0.000 0.443 113 L N -0.841 120.602 121.223 0.367 0.000 2.027 113 L HA -0.089 4.263 4.340 0.021 0.000 0.206 113 L C 2.853 179.886 176.870 0.272 0.000 1.074 113 L CA 1.133 56.178 54.840 0.342 0.000 0.745 113 L CB -0.721 41.415 42.059 0.129 0.000 0.898 113 L HN 0.488 nan 8.230 nan 0.000 0.433 114 G N -0.590 108.313 108.800 0.171 0.000 2.402 114 G HA2 -0.240 3.732 3.960 0.021 0.000 0.216 114 G HA3 -0.240 3.732 3.960 0.021 0.000 0.216 114 G C 1.344 176.458 174.900 0.357 0.000 1.162 114 G CA 0.317 45.598 45.100 0.301 0.000 0.777 114 G HN 0.138 nan 8.290 nan 0.000 0.539 115 F N 1.372 121.352 119.950 0.050 0.000 2.134 115 F HA 0.017 4.557 4.527 0.021 0.000 0.299 115 F C 2.267 178.094 175.800 0.046 0.000 1.097 115 F CA 0.809 58.742 58.000 -0.112 0.000 1.264 115 F CB -0.883 37.625 39.000 -0.820 0.000 1.001 115 F HN 0.208 nan 8.300 nan 0.000 0.479 116 D N -1.211 119.381 120.400 0.320 0.000 2.117 116 D HA -0.258 4.394 4.640 0.021 0.000 0.197 116 D C 2.183 178.693 176.300 0.350 0.000 0.987 116 D CA 1.223 55.484 54.000 0.435 0.000 0.829 116 D CB -0.437 40.718 40.800 0.592 0.000 0.961 116 D HN 0.280 nan 8.370 nan 0.000 0.460 117 W N 1.136 122.602 121.300 0.277 0.000 2.358 117 W HA -0.085 4.585 4.660 0.016 0.000 0.303 117 W C 2.325 179.029 176.519 0.308 0.000 1.208 117 W CA 2.382 59.929 57.345 0.337 0.000 1.274 117 W CB -0.531 29.187 29.460 0.431 0.000 1.138 117 W HN 0.055 nan 8.180 nan 0.000 0.515 118 A N 0.489 123.597 122.820 0.481 0.000 1.902 118 A HA -0.232 4.101 4.320 0.021 0.000 0.217 118 A C 2.088 179.469 177.584 -0.338 0.000 1.181 118 A CA 1.938 54.137 52.037 0.270 0.000 0.623 118 A CB -1.031 18.302 19.000 0.555 0.000 0.818 118 A HN 0.415 nan 8.150 nan 0.000 0.443 119 R N -0.444 119.686 120.500 -0.618 0.000 2.096 119 R HA -0.100 4.252 4.340 0.021 0.000 0.235 119 R C 2.129 177.941 176.300 -0.814 0.000 1.127 119 R CA 1.589 56.884 56.100 -1.342 0.000 0.968 119 R CB -0.183 29.686 30.300 -0.717 0.000 0.861 119 R HN 0.511 nan 8.270 nan 0.000 0.440 120 R N -1.391 118.809 120.500 -0.501 0.000 2.275 120 R HA -0.008 4.345 4.340 0.021 0.000 0.199 120 R C 0.201 175.960 176.300 -0.901 0.000 0.989 120 R CA 0.757 56.513 56.100 -0.574 0.000 1.016 120 R CB 0.254 30.292 30.300 -0.437 0.000 0.918 120 R HN 0.388 nan 8.270 nan 0.000 0.473 121 H N -0.836 117.855 119.070 -0.632 0.000 2.767 121 H HA 0.136 4.704 4.556 0.021 0.000 0.235 121 H C 0.811 175.908 175.328 -0.385 0.000 1.256 121 H CA -0.389 55.283 56.048 -0.626 0.000 0.957 121 H CB 0.379 29.404 29.762 -1.227 0.000 2.117 121 H HN 0.091 nan 8.280 nan 0.000 0.602 122 R N 0.641 121.000 120.500 -0.235 0.000 2.154 122 R HA -0.161 4.192 4.340 0.021 0.000 0.248 122 R C 0.434 176.772 176.300 0.063 0.000 1.155 122 R CA 1.632 57.721 56.100 -0.018 0.000 0.979 122 R CB -0.085 30.222 30.300 0.012 0.000 0.869 122 R HN 0.219 nan 8.270 nan 0.000 0.452 123 E N 1.098 121.299 120.200 0.000 0.000 2.347 123 E HA -0.086 4.277 4.350 0.021 0.000 0.196 123 E C 1.475 178.102 176.600 0.046 0.000 1.008 123 E CA 0.794 57.209 56.400 0.025 0.000 0.852 123 E CB -0.044 29.655 29.700 -0.002 0.000 0.783 123 E HN 0.558 nan 8.360 nan 0.000 0.505 124 R N 0.343 120.877 120.500 0.056 0.000 2.334 124 R HA 0.179 4.532 4.340 0.021 0.000 0.216 124 R C 0.052 176.444 176.300 0.153 0.000 0.905 124 R CA -0.036 56.125 56.100 0.102 0.000 1.064 124 R CB 0.874 31.255 30.300 0.135 0.000 1.046 124 R HN -0.129 nan 8.270 nan 0.000 0.508 125 V N 1.726 121.736 119.914 0.160 0.000 2.333 125 V HA 0.078 4.211 4.120 0.021 0.000 0.274 125 V C 0.963 177.132 176.094 0.125 0.000 1.028 125 V CA -0.202 62.214 62.300 0.193 0.000 0.851 125 V CB 1.394 33.388 31.823 0.285 0.000 1.000 125 V HN 0.212 nan 8.190 nan 0.000 0.456 126 Q N 3.620 123.463 119.800 0.072 0.000 2.269 126 Q HA 0.266 4.619 4.340 0.021 0.000 0.201 126 Q C 0.779 176.779 176.000 -0.000 0.000 0.946 126 Q CA 0.983 56.794 55.803 0.013 0.000 0.877 126 Q CB 0.643 29.358 28.738 -0.037 0.000 0.963 126 Q HN 0.922 nan 8.270 nan 0.000 0.472 127 G N -0.030 108.801 108.800 0.052 0.000 2.579 127 G HA2 0.487 4.460 3.960 0.021 0.000 0.292 127 G HA3 0.487 4.460 3.960 0.021 0.000 0.292 127 G C -1.748 173.326 174.900 0.289 0.000 1.484 127 G CA -0.761 44.426 45.100 0.145 0.000 0.813 127 G HN 0.134 nan 8.290 nan 0.000 0.515 128 I N 0.992 121.830 120.570 0.447 0.000 2.468 128 I HA 0.582 4.764 4.170 0.021 0.000 0.285 128 I C 0.206 176.556 176.117 0.388 0.000 1.039 128 I CA -0.884 60.652 61.300 0.393 0.000 1.074 128 I CB 2.104 40.332 38.000 0.379 0.000 1.228 128 I HN 0.692 nan 8.210 nan 0.000 0.436 129 A N 6.782 129.769 122.820 0.278 0.000 2.288 129 A HA 0.832 5.165 4.320 0.021 0.000 0.320 129 A C -1.189 176.558 177.584 0.273 0.000 1.217 129 A CA -0.317 51.778 52.037 0.095 0.000 0.840 129 A CB 0.604 19.592 19.000 -0.020 0.000 1.179 129 A HN 0.685 nan 8.150 nan 0.000 0.504 130 Y N 0.104 120.507 120.300 0.171 0.000 2.588 130 Y HA 0.832 5.395 4.550 0.021 0.000 0.343 130 Y C -0.833 175.234 175.900 0.278 0.000 1.065 130 Y CA -1.779 56.474 58.100 0.255 0.000 1.038 130 Y CB 1.514 40.232 38.460 0.431 0.000 1.297 130 Y HN 0.823 nan 8.280 nan 0.000 0.467 131 M N 0.612 120.420 119.600 0.347 0.000 2.414 131 M HA 0.451 4.944 4.480 0.021 0.000 0.287 131 M C -1.159 175.332 176.300 0.318 0.000 1.181 131 M CA -0.785 54.655 55.300 0.234 0.000 0.933 131 M CB 2.441 35.096 32.600 0.091 0.000 1.732 131 M HN 0.773 nan 8.290 nan 0.000 0.486 132 E N 0.515 120.860 120.200 0.241 0.000 2.160 132 E HA -0.170 4.193 4.350 0.021 0.000 0.180 132 E C -0.633 176.023 176.600 0.095 0.000 1.452 132 E CA 1.219 57.715 56.400 0.160 0.000 0.683 132 E CB -1.056 28.685 29.700 0.069 0.000 1.072 132 E HN 0.795 nan 8.360 nan 0.000 0.332 133 A N 0.819 123.739 122.820 0.168 0.000 2.282 133 A HA 0.756 5.088 4.320 0.021 0.000 0.324 133 A C 0.469 178.081 177.584 0.047 0.000 1.119 133 A CA -0.634 51.462 52.037 0.098 0.000 0.880 133 A CB 0.988 20.171 19.000 0.305 0.000 1.294 133 A HN 0.272 nan 8.150 nan 0.000 0.493 134 I N 1.325 121.897 120.570 0.003 0.000 2.395 134 I HA 0.235 4.418 4.170 0.021 0.000 0.282 134 I C 1.141 177.465 176.117 0.346 0.000 1.107 134 I CA -0.072 61.231 61.300 0.005 0.000 1.210 134 I CB 0.951 38.792 38.000 -0.265 0.000 1.456 134 I HN 0.716 nan 8.210 nan 0.000 0.504 135 A N 7.055 130.099 122.820 0.373 0.000 2.169 135 A HA 0.269 4.601 4.320 0.021 0.000 0.212 135 A C 0.795 178.721 177.584 0.570 0.000 1.153 135 A CA 0.614 52.989 52.037 0.563 0.000 0.756 135 A CB 0.029 19.207 19.000 0.296 0.000 0.813 135 A HN 0.743 nan 8.150 nan 0.000 0.471 136 M N -4.277 115.491 119.600 0.281 0.000 2.853 136 M HA 0.484 4.976 4.480 0.021 0.000 0.273 136 M C -3.440 172.824 176.300 -0.060 0.000 1.128 136 M CA -1.746 53.582 55.300 0.047 0.000 0.814 136 M CB 0.835 33.361 32.600 -0.124 0.000 1.667 136 M HN -0.271 nan 8.290 nan 0.000 0.519 137 P HA 0.441 nan 4.420 nan 0.000 0.271 137 P C -1.053 176.169 177.300 -0.130 0.000 1.218 137 P CA -0.244 62.778 63.100 -0.130 0.000 0.780 137 P CB 0.430 32.046 31.700 -0.140 0.000 0.901 138 I N -1.790 118.700 120.570 -0.133 0.000 3.294 138 I HA 0.662 4.845 4.170 0.021 0.000 0.311 138 I C -0.449 175.565 176.117 -0.172 0.000 1.111 138 I CA -1.187 60.035 61.300 -0.130 0.000 0.976 138 I CB 2.021 39.962 38.000 -0.098 0.000 1.260 138 I HN 0.044 nan 8.210 nan 0.000 0.474 139 E N 0.573 120.691 120.200 -0.136 0.000 2.299 139 E HA 0.214 4.577 4.350 0.021 0.000 0.260 139 E C -0.249 176.281 176.600 -0.116 0.000 0.944 139 E CA -0.461 55.857 56.400 -0.136 0.000 0.815 139 E CB 1.488 31.171 29.700 -0.028 0.000 1.252 139 E HN 0.825 nan 8.360 nan 0.000 0.418 140 W N 0.882 122.203 121.300 0.035 0.000 2.374 140 W HA -0.143 4.530 4.660 0.021 0.000 0.288 140 W C 2.037 178.604 176.519 0.080 0.000 1.218 140 W CA 1.319 58.694 57.345 0.049 0.000 1.245 140 W CB -0.041 29.427 29.460 0.014 0.000 1.126 140 W HN 0.656 nan 8.180 nan 0.000 0.545 141 A N -0.042 122.929 122.820 0.251 0.000 2.070 141 A HA -0.191 4.142 4.320 0.021 0.000 0.220 141 A C 1.500 179.159 177.584 0.124 0.000 1.159 141 A CA 1.884 54.019 52.037 0.163 0.000 0.656 141 A CB -0.563 18.498 19.000 0.101 0.000 0.800 141 A HN 0.203 nan 8.150 nan 0.000 0.453 142 D N -1.795 118.667 120.400 0.104 0.000 2.323 142 D HA 0.073 4.725 4.640 0.021 0.000 0.209 142 D C 0.030 176.368 176.300 0.063 0.000 0.973 142 D CA 0.123 54.154 54.000 0.051 0.000 0.874 142 D CB -0.035 40.767 40.800 0.003 0.000 0.930 142 D HN 0.420 nan 8.370 nan 0.000 0.521 143 F N 1.805 121.754 119.950 -0.002 0.000 2.412 143 F HA 0.236 4.775 4.527 0.020 0.000 0.348 143 F C -1.965 173.835 175.800 -0.001 0.000 1.102 143 F CA -2.451 55.539 58.000 -0.016 0.000 1.196 143 F CB 0.805 39.859 39.000 0.089 0.000 1.144 143 F HN -0.308 nan 8.300 nan 0.000 0.541 144 P HA -0.115 nan 4.420 nan 0.000 0.257 144 P C 0.556 177.849 177.300 -0.012 0.000 1.162 144 P CA 0.537 63.476 63.100 -0.269 0.000 0.762 144 P CB 0.445 31.866 31.700 -0.465 0.000 0.753 145 E N 4.689 124.905 120.200 0.027 0.000 2.097 145 E HA -0.287 4.076 4.350 0.021 0.000 0.196 145 E C 1.453 178.091 176.600 0.065 0.000 1.000 145 E CA 1.992 58.434 56.400 0.069 0.000 0.804 145 E CB 0.002 29.725 29.700 0.038 0.000 0.740 145 E HN 0.647 nan 8.360 nan 0.000 0.454 146 Q N -0.188 119.631 119.800 0.031 0.000 2.224 146 Q HA -0.113 4.239 4.340 0.021 0.000 0.203 146 Q C 0.915 176.958 176.000 0.072 0.000 0.970 146 Q CA 1.753 57.577 55.803 0.035 0.000 0.865 146 Q CB 0.046 28.793 28.738 0.016 0.000 0.922 146 Q HN 0.171 nan 8.270 nan 0.000 0.445 147 D N -0.016 120.453 120.400 0.116 0.000 2.398 147 D HA 0.066 4.719 4.640 0.021 0.000 0.210 147 D C 1.368 177.920 176.300 0.420 0.000 1.094 147 D CA -0.167 53.983 54.000 0.250 0.000 0.839 147 D CB 0.104 41.034 40.800 0.217 0.000 0.963 147 D HN 0.270 nan 8.370 nan 0.000 0.506 148 R N 1.355 122.070 120.500 0.358 0.000 2.094 148 R HA -0.157 4.195 4.340 0.021 0.000 0.239 148 R C 1.300 177.617 176.300 0.027 0.000 1.137 148 R CA 1.632 57.914 56.100 0.304 0.000 0.943 148 R CB 0.129 30.566 30.300 0.228 0.000 0.850 148 R HN -0.047 nan 8.270 nan 0.000 0.433 149 D N 0.399 120.786 120.400 -0.022 0.000 2.117 149 D HA -0.177 4.475 4.640 0.021 0.000 0.197 149 D C 1.852 178.061 176.300 -0.151 0.000 0.987 149 D CA 0.915 54.844 54.000 -0.118 0.000 0.829 149 D CB -0.245 40.500 40.800 -0.091 0.000 0.961 149 D HN 0.166 nan 8.370 nan 0.000 0.460 150 L N -0.106 121.043 121.223 -0.123 0.000 2.017 150 L HA -0.122 4.231 4.340 0.021 0.000 0.208 150 L C 2.003 178.483 176.870 -0.649 0.000 1.073 150 L CA 1.517 56.130 54.840 -0.378 0.000 0.745 150 L CB -0.704 41.148 42.059 -0.346 0.000 0.894 150 L HN -0.123 nan 8.230 nan 0.000 0.432 151 F N -0.247 119.474 119.950 -0.382 0.000 2.293 151 F HA -0.128 4.411 4.527 0.020 0.000 0.300 151 F C 2.552 178.327 175.800 -0.042 0.000 1.086 151 F CA 1.194 59.109 58.000 -0.143 0.000 1.375 151 F CB -0.520 38.468 39.000 -0.020 0.000 1.045 151 F HN 0.233 nan 8.300 nan 0.000 0.516 152 Q N -0.465 119.289 119.800 -0.077 0.000 2.172 152 Q HA -0.097 4.255 4.340 0.021 0.000 0.200 152 Q C 2.501 178.448 176.000 -0.088 0.000 0.964 152 Q CA 1.181 56.865 55.803 -0.198 0.000 0.855 152 Q CB -0.340 28.089 28.738 -0.515 0.000 0.918 152 Q HN 0.412 nan 8.270 nan 0.000 0.444 153 A N 0.417 123.144 122.820 -0.156 0.000 1.930 153 A HA -0.148 4.184 4.320 0.021 0.000 0.217 153 A C 1.649 179.251 177.584 0.030 0.000 1.175 153 A CA 0.956 52.926 52.037 -0.112 0.000 0.627 153 A CB -0.558 18.323 19.000 -0.198 0.000 0.815 153 A HN 0.257 nan 8.150 nan 0.000 0.443 154 F N 0.127 120.065 119.950 -0.021 0.000 2.126 154 F HA -0.083 4.457 4.527 0.022 0.000 0.299 154 F C 1.908 177.739 175.800 0.052 0.000 1.096 154 F CA 1.126 59.122 58.000 -0.006 0.000 1.255 154 F CB -0.593 38.378 39.000 -0.048 0.000 0.997 154 F HN 0.123 nan 8.300 nan 0.000 0.479 155 R N 0.368 121.042 120.500 0.290 0.000 3.298 155 R HA 0.184 4.536 4.340 0.021 0.000 0.249 155 R C 0.065 176.451 176.300 0.144 0.000 1.563 155 R CA 0.159 56.396 56.100 0.228 0.000 1.378 155 R CB -0.361 30.114 30.300 0.292 0.000 1.250 155 R HN 0.245 nan 8.270 nan 0.000 0.580 156 S N -2.185 113.585 115.700 0.116 0.000 2.705 156 S HA 0.159 4.642 4.470 0.021 0.000 0.280 156 S C 0.526 175.167 174.600 0.068 0.000 1.174 156 S CA -1.004 57.238 58.200 0.070 0.000 0.823 156 S CB 1.544 64.764 63.200 0.033 0.000 1.162 156 S HN -0.066 nan 8.310 nan 0.000 0.487 157 Q N 0.200 120.028 119.800 0.046 0.000 2.439 157 Q HA 0.077 4.430 4.340 0.021 0.000 0.211 157 Q C 2.001 178.028 176.000 0.045 0.000 0.978 157 Q CA 1.473 57.301 55.803 0.042 0.000 0.897 157 Q CB -0.920 27.835 28.738 0.029 0.000 0.956 157 Q HN 0.836 nan 8.270 nan 0.000 0.483 158 A N 0.248 123.096 122.820 0.047 0.000 2.167 158 A HA 0.101 4.433 4.320 0.021 0.000 0.214 158 A C 2.219 179.856 177.584 0.088 0.000 1.151 158 A CA 1.003 53.069 52.037 0.049 0.000 0.735 158 A CB -0.566 18.450 19.000 0.026 0.000 0.802 158 A HN 0.398 nan 8.150 nan 0.000 0.467 159 G N 0.074 108.946 108.800 0.121 0.000 2.440 159 G HA2 -0.242 3.731 3.960 0.021 0.000 0.218 159 G HA3 -0.242 3.731 3.960 0.021 0.000 0.218 159 G C 1.328 176.288 174.900 0.101 0.000 1.154 159 G CA 1.264 46.470 45.100 0.178 0.000 0.767 159 G HN 0.513 nan 8.290 nan 0.000 0.552 160 E N 0.167 120.404 120.200 0.061 0.000 2.038 160 E HA -0.104 4.259 4.350 0.021 0.000 0.195 160 E C 2.293 178.916 176.600 0.037 0.000 1.000 160 E CA 1.314 57.735 56.400 0.035 0.000 0.803 160 E CB -0.263 29.454 29.700 0.028 0.000 0.750 160 E HN 0.661 nan 8.360 nan 0.000 0.448 161 E N 0.055 120.282 120.200 0.046 0.000 2.051 161 E HA -0.180 4.183 4.350 0.021 0.000 0.192 161 E C 2.078 178.712 176.600 0.056 0.000 0.991 161 E CA 0.824 57.249 56.400 0.042 0.000 0.799 161 E CB -0.106 29.616 29.700 0.037 0.000 0.748 161 E HN 0.187 nan 8.360 nan 0.000 0.449 162 L N 0.105 121.381 121.223 0.088 0.000 2.012 162 L HA -0.225 4.128 4.340 0.021 0.000 0.210 162 L C 2.431 179.369 176.870 0.113 0.000 1.073 162 L CA 1.181 56.099 54.840 0.131 0.000 0.748 162 L CB -0.279 41.931 42.059 0.251 0.000 0.891 162 L HN 0.133 nan 8.230 nan 0.000 0.431 163 V N -0.990 118.963 119.914 0.066 0.000 2.436 163 V HA -0.105 4.028 4.120 0.021 0.000 0.240 163 V C 2.157 178.234 176.094 -0.028 0.000 1.040 163 V CA 0.775 63.063 62.300 -0.020 0.000 1.052 163 V CB -0.146 31.588 31.823 -0.147 0.000 0.707 163 V HN 0.257 nan 8.190 nan 0.000 0.469 164 L N -0.043 121.168 121.223 -0.019 0.000 2.056 164 L HA -0.198 4.155 4.340 0.021 0.000 0.207 164 L C 2.570 179.448 176.870 0.013 0.000 1.078 164 L CA 1.953 56.788 54.840 -0.008 0.000 0.749 164 L CB -0.488 41.571 42.059 -0.000 0.000 0.901 164 L HN 0.432 nan 8.230 nan 0.000 0.433 165 Q N -0.322 119.491 119.800 0.021 0.000 2.134 165 Q HA -0.125 4.228 4.340 0.021 0.000 0.195 165 Q C 0.995 177.013 176.000 0.031 0.000 0.958 165 Q CA 1.114 56.933 55.803 0.027 0.000 0.840 165 Q CB 0.444 29.198 28.738 0.027 0.000 0.918 165 Q HN 0.397 nan 8.270 nan 0.000 0.467 166 D N 0.107 120.529 120.400 0.036 0.000 2.369 166 D HA 0.023 4.675 4.640 0.021 0.000 0.211 166 D C -0.188 176.139 176.300 0.045 0.000 1.077 166 D CA 0.053 54.078 54.000 0.041 0.000 0.842 166 D CB 0.127 40.953 40.800 0.043 0.000 0.947 166 D HN 0.194 nan 8.370 nan 0.000 0.509 167 N N 0.379 119.100 118.700 0.036 0.000 2.727 167 N HA -0.180 4.573 4.740 0.021 0.000 0.249 167 N C 0.942 176.484 175.510 0.052 0.000 1.048 167 N CA 0.132 53.200 53.050 0.029 0.000 0.714 167 N CB -1.296 37.221 38.487 0.050 0.000 0.959 167 N HN 0.001 nan 8.380 nan 0.000 0.544 168 V N -0.644 119.316 119.914 0.076 0.000 2.392 168 V HA -0.241 3.892 4.120 0.021 0.000 0.249 168 V C 1.971 178.133 176.094 0.114 0.000 1.059 168 V CA 2.044 64.409 62.300 0.108 0.000 1.051 168 V CB -0.579 31.353 31.823 0.181 0.000 0.658 168 V HN 0.463 nan 8.190 nan 0.000 0.455 169 F N 0.096 120.032 119.950 -0.023 0.000 2.134 169 F HA -0.155 4.386 4.527 0.023 0.000 0.299 169 F C 2.200 177.987 175.800 -0.020 0.000 1.097 169 F CA 1.656 59.639 58.000 -0.029 0.000 1.264 169 F CB -0.223 38.650 39.000 -0.211 0.000 1.001 169 F HN -0.054 nan 8.300 nan 0.000 0.479 170 V N -0.327 119.686 119.914 0.166 0.000 2.323 170 V HA -0.186 3.947 4.120 0.021 0.000 0.244 170 V C 2.145 178.270 176.094 0.052 0.000 1.041 170 V CA 1.884 64.240 62.300 0.094 0.000 1.025 170 V CB -0.455 31.429 31.823 0.101 0.000 0.656 170 V HN 0.218 nan 8.190 nan 0.000 0.451 171 E N -0.548 119.687 120.200 0.057 0.000 2.299 171 E HA -0.118 4.245 4.350 0.021 0.000 0.193 171 E C 1.940 178.556 176.600 0.028 0.000 0.998 171 E CA 0.663 57.088 56.400 0.041 0.000 0.851 171 E CB 0.294 30.023 29.700 0.048 0.000 0.795 171 E HN 0.688 nan 8.360 nan 0.000 0.492 172 Q N 0.263 120.081 119.800 0.030 0.000 2.606 172 Q HA 0.016 4.369 4.340 0.021 0.000 0.215 172 Q C 2.204 178.215 176.000 0.019 0.000 0.908 172 Q CA 0.319 56.135 55.803 0.023 0.000 0.908 172 Q CB 0.492 29.245 28.738 0.026 0.000 1.120 172 Q HN 0.000 nan 8.270 nan 0.000 0.628 173 V N 2.007 121.919 119.914 -0.003 0.000 2.261 173 V HA -0.256 3.876 4.120 0.021 0.000 0.246 173 V C 2.432 178.593 176.094 0.112 0.000 1.047 173 V CA 1.698 64.009 62.300 0.019 0.000 1.015 173 V CB -0.742 30.927 31.823 -0.257 0.000 0.642 173 V HN 0.396 nan 8.190 nan 0.000 0.446 174 L N 1.138 122.357 121.223 -0.007 0.000 1.971 174 L HA -0.120 4.233 4.340 0.021 0.000 0.215 174 L C -0.090 176.625 176.870 -0.258 0.000 1.072 174 L CA 2.683 57.293 54.840 -0.383 0.000 0.758 174 L CB -1.790 39.974 42.059 -0.492 0.000 0.889 174 L HN 0.265 nan 8.230 nan 0.000 0.433 175 P HA -0.037 nan 4.420 nan 0.000 0.217 175 P C 1.534 178.850 177.300 0.027 0.000 1.151 175 P CA 1.613 64.687 63.100 -0.043 0.000 0.828 175 P CB -0.356 31.335 31.700 -0.015 0.000 0.788 176 G N -0.532 108.299 108.800 0.052 0.000 2.498 176 G HA2 -0.158 3.815 3.960 0.021 0.000 0.219 176 G HA3 -0.158 3.815 3.960 0.021 0.000 0.219 176 G C 1.018 175.992 174.900 0.125 0.000 1.119 176 G CA 0.403 45.550 45.100 0.078 0.000 0.766 176 G HN 0.265 nan 8.290 nan 0.000 0.552 177 L N 0.386 121.739 121.223 0.217 0.000 2.965 177 L HA 0.490 4.843 4.340 0.021 0.000 0.254 177 L C -0.337 176.725 176.870 0.321 0.000 1.220 177 L CA -0.144 54.881 54.840 0.308 0.000 1.023 177 L CB 0.398 42.751 42.059 0.490 0.000 1.355 177 L HN 0.053 nan 8.230 nan 0.000 0.545 178 I N -0.275 120.406 120.570 0.185 0.000 2.447 178 I HA 0.141 4.323 4.170 0.021 0.000 0.287 178 I C 0.883 177.044 176.117 0.073 0.000 1.023 178 I CA -0.483 60.892 61.300 0.126 0.000 1.083 178 I CB 2.470 40.512 38.000 0.071 0.000 1.245 178 I HN 0.072 nan 8.210 nan 0.000 0.434 179 L N 4.435 125.690 121.223 0.055 0.000 2.093 179 L HA -0.056 4.296 4.340 0.021 0.000 0.208 179 L C 1.070 177.956 176.870 0.027 0.000 1.085 179 L CA 1.037 55.898 54.840 0.034 0.000 0.755 179 L CB -0.582 41.489 42.059 0.021 0.000 0.904 179 L HN 0.637 nan 8.230 nan 0.000 0.435 180 R N 0.881 121.397 120.500 0.027 0.000 2.536 180 R HA 0.405 4.758 4.340 0.021 0.000 0.279 180 R C -2.571 173.746 176.300 0.029 0.000 1.001 180 R CA -2.056 54.058 56.100 0.024 0.000 1.027 180 R CB -0.907 29.405 30.300 0.020 0.000 1.096 180 R HN -0.193 nan 8.270 nan 0.000 0.502 181 P HA 0.060 nan 4.420 nan 0.000 0.271 181 P C -0.683 176.641 177.300 0.039 0.000 1.220 181 P CA -0.073 63.045 63.100 0.030 0.000 0.768 181 P CB 0.696 32.411 31.700 0.025 0.000 0.848 182 L N 2.204 123.456 121.223 0.048 0.000 2.418 182 L HA 0.238 4.591 4.340 0.021 0.000 0.265 182 L C 1.509 178.416 176.870 0.061 0.000 1.143 182 L CA -0.438 54.443 54.840 0.069 0.000 0.809 182 L CB 0.722 42.837 42.059 0.094 0.000 1.124 182 L HN 0.496 nan 8.230 nan 0.000 0.456 183 S N -0.182 115.559 115.700 0.068 0.000 2.669 183 S HA 0.110 4.593 4.470 0.021 0.000 0.270 183 S C 0.828 175.459 174.600 0.051 0.000 1.225 183 S CA -0.527 57.705 58.200 0.053 0.000 0.991 183 S CB 1.456 64.685 63.200 0.049 0.000 0.987 183 S HN 0.766 nan 8.310 nan 0.000 0.552 184 E N 0.868 121.090 120.200 0.036 0.000 2.058 184 E HA -0.207 4.156 4.350 0.021 0.000 0.194 184 E C 2.089 178.701 176.600 0.020 0.000 0.997 184 E CA 1.396 57.812 56.400 0.027 0.000 0.801 184 E CB -0.626 29.085 29.700 0.018 0.000 0.746 184 E HN 0.820 nan 8.360 nan 0.000 0.450 185 A N 0.934 123.766 122.820 0.020 0.000 1.933 185 A HA -0.211 4.121 4.320 0.021 0.000 0.218 185 A C 1.917 179.495 177.584 -0.009 0.000 1.175 185 A CA 1.639 53.678 52.037 0.004 0.000 0.628 185 A CB -0.473 18.540 19.000 0.022 0.000 0.814 185 A HN 0.364 nan 8.150 nan 0.000 0.444 186 E N -0.920 119.313 120.200 0.055 0.000 2.072 186 E HA -0.160 4.203 4.350 0.021 0.000 0.191 186 E C 2.008 178.638 176.600 0.051 0.000 0.985 186 E CA 1.240 57.698 56.400 0.097 0.000 0.801 186 E CB -0.226 29.593 29.700 0.197 0.000 0.750 186 E HN 0.424 nan 8.360 nan 0.000 0.452 187 M N 0.312 119.971 119.600 0.100 0.000 2.175 187 M HA -0.060 4.433 4.480 0.021 0.000 0.264 187 M C 2.377 178.702 176.300 0.043 0.000 1.063 187 M CA 1.045 56.421 55.300 0.127 0.000 1.119 187 M CB -0.950 31.704 32.600 0.090 0.000 1.377 187 M HN 0.111 nan 8.290 nan 0.000 0.415 188 A N 0.110 122.915 122.820 -0.026 0.000 1.908 188 A HA -0.051 4.282 4.320 0.021 0.000 0.218 188 A C 2.395 179.884 177.584 -0.158 0.000 1.181 188 A CA 2.162 54.160 52.037 -0.065 0.000 0.627 188 A CB -0.895 18.066 19.000 -0.065 0.000 0.818 188 A HN 0.477 nan 8.150 nan 0.000 0.445 189 A N -1.761 120.859 122.820 -0.333 0.000 1.930 189 A HA -0.030 4.303 4.320 0.021 0.000 0.217 189 A C 2.063 179.334 177.584 -0.522 0.000 1.175 189 A CA 1.523 53.179 52.037 -0.635 0.000 0.627 189 A CB -0.670 17.461 19.000 -1.448 0.000 0.815 189 A HN 0.561 nan 8.150 nan 0.000 0.443 190 Y N 0.213 120.361 120.300 -0.254 0.000 2.286 190 Y HA -0.084 4.478 4.550 0.020 0.000 0.293 190 Y C 2.552 178.462 175.900 0.016 0.000 1.124 190 Y CA 1.466 59.512 58.100 -0.091 0.000 1.178 190 Y CB -0.204 38.241 38.460 -0.025 0.000 1.010 190 Y HN 0.531 nan 8.280 nan 0.000 0.536 191 R N 0.287 120.879 120.500 0.154 0.000 2.276 191 R HA -0.010 4.343 4.340 0.021 0.000 0.196 191 R C 1.765 178.088 176.300 0.038 0.000 0.961 191 R CA 0.915 57.113 56.100 0.162 0.000 1.024 191 R CB -0.477 29.896 30.300 0.123 0.000 0.940 191 R HN 0.290 nan 8.270 nan 0.000 0.480 192 E N 1.868 122.027 120.200 -0.069 0.000 2.065 192 E HA -0.162 4.200 4.350 0.021 0.000 0.201 192 E C -0.750 175.722 176.600 -0.214 0.000 1.016 192 E CA 1.692 58.015 56.400 -0.128 0.000 0.818 192 E CB -0.535 29.070 29.700 -0.159 0.000 0.749 192 E HN 0.349 nan 8.360 nan 0.000 0.453 193 P HA -0.077 nan 4.420 nan 0.000 0.230 193 P C -0.214 176.578 177.300 -0.847 0.000 1.158 193 P CA 0.986 63.657 63.100 -0.715 0.000 0.769 193 P CB 0.099 31.163 31.700 -1.060 0.000 0.807 194 F N -2.391 117.559 119.950 -0.000 0.000 2.835 194 F HA 0.297 4.837 4.527 0.021 0.000 0.342 194 F C 1.401 177.202 175.800 0.002 0.000 1.202 194 F CA -0.414 57.585 58.000 -0.002 0.000 1.240 194 F CB -0.877 38.125 39.000 0.003 0.000 1.005 194 F HN -0.246 nan 8.300 nan 0.000 0.507 195 L N 0.450 121.718 121.223 0.075 0.000 2.141 195 L HA 0.019 4.372 4.340 0.021 0.000 0.209 195 L C 1.542 178.447 176.870 0.059 0.000 1.094 195 L CA 0.640 55.514 54.840 0.056 0.000 0.763 195 L CB -0.313 41.753 42.059 0.011 0.000 0.908 195 L HN 0.230 nan 8.230 nan 0.000 0.437 196 A N 0.205 123.060 122.820 0.058 0.000 2.328 196 A HA 0.634 4.967 4.320 0.021 0.000 0.284 196 A C 0.271 177.893 177.584 0.064 0.000 1.160 196 A CA -0.327 51.740 52.037 0.050 0.000 0.818 196 A CB 0.433 19.454 19.000 0.036 0.000 1.087 196 A HN 0.187 nan 8.150 nan 0.000 0.504 197 A N 1.865 124.714 122.820 0.049 0.000 2.406 197 A HA 0.671 5.004 4.320 0.021 0.000 0.243 197 A C 1.168 178.776 177.584 0.041 0.000 1.082 197 A CA 0.846 52.910 52.037 0.044 0.000 0.786 197 A CB -0.299 18.721 19.000 0.034 0.000 1.029 197 A HN 2.887 nan 8.150 nan 0.000 0.495 198 G N 0.035 108.856 108.800 0.035 0.000 2.428 198 G HA2 -0.101 3.872 3.960 0.021 0.000 0.202 198 G HA3 -0.101 3.872 3.960 0.021 0.000 0.202 198 G C 0.360 175.281 174.900 0.035 0.000 1.247 198 G CA 0.175 45.294 45.100 0.031 0.000 1.020 198 G HN 0.646 nan 8.290 nan 0.000 0.529 199 E N 0.128 120.352 120.200 0.041 0.000 2.273 199 E HA -0.119 4.244 4.350 0.021 0.000 0.198 199 E C 2.812 179.456 176.600 0.073 0.000 1.002 199 E CA 1.768 58.202 56.400 0.057 0.000 0.828 199 E CB -0.620 29.120 29.700 0.066 0.000 0.747 199 E HN 1.008 nan 8.360 nan 0.000 0.491 200 A N 1.061 123.929 122.820 0.080 0.000 2.024 200 A HA -0.184 4.148 4.320 0.021 0.000 0.220 200 A C 2.017 179.719 177.584 0.195 0.000 1.164 200 A CA 1.296 53.402 52.037 0.116 0.000 0.643 200 A CB -0.313 18.751 19.000 0.107 0.000 0.806 200 A HN 0.129 nan 8.150 nan 0.000 0.451 201 R N -1.615 118.950 120.500 0.109 0.000 2.317 201 R HA 0.112 4.465 4.340 0.021 0.000 0.208 201 R C 1.915 178.096 176.300 -0.199 0.000 0.914 201 R CA 0.303 56.380 56.100 -0.037 0.000 1.060 201 R CB -0.033 30.226 30.300 -0.069 0.000 1.015 201 R HN 0.390 nan 8.270 nan 0.000 0.498 202 R N 2.006 122.425 120.500 -0.135 0.000 2.117 202 R HA -0.103 4.249 4.340 0.021 0.000 0.243 202 R C -1.006 175.090 176.300 -0.341 0.000 1.143 202 R CA 1.700 57.706 56.100 -0.157 0.000 0.968 202 R CB -1.172 29.147 30.300 0.032 0.000 0.863 202 R HN 0.114 nan 8.270 nan 0.000 0.444 203 P HA -0.104 nan 4.420 nan 0.000 0.218 203 P C 0.791 177.831 177.300 -0.433 0.000 1.148 203 P CA 2.091 64.779 63.100 -0.686 0.000 0.822 203 P CB -0.235 31.082 31.700 -0.640 0.000 0.784 204 T N -4.083 110.194 114.554 -0.461 0.000 3.118 204 T HA 0.000 4.363 4.350 0.021 0.000 0.260 204 T C 1.442 175.863 174.700 -0.465 0.000 1.139 204 T CA 0.387 62.176 62.100 -0.519 0.000 1.085 204 T CB -0.601 67.861 68.868 -0.677 0.000 0.934 204 T HN -0.050 nan 8.240 nan 0.000 0.518 205 L N 0.444 121.467 121.223 -0.334 0.000 2.388 205 L HA 0.470 4.823 4.340 0.021 0.000 0.209 205 L C 2.432 179.216 176.870 -0.144 0.000 1.061 205 L CA 0.908 55.591 54.840 -0.262 0.000 0.834 205 L CB -0.477 41.473 42.059 -0.182 0.000 1.029 205 L HN 0.119 nan 8.230 nan 0.000 0.473 206 S N -0.759 114.842 115.700 -0.165 0.000 2.382 206 S HA -0.189 4.294 4.470 0.021 0.000 0.228 206 S C 1.616 176.147 174.600 -0.114 0.000 1.027 206 S CA 1.695 59.811 58.200 -0.140 0.000 0.991 206 S CB -0.547 62.537 63.200 -0.193 0.000 0.823 206 S HN 0.579 nan 8.310 nan 0.000 0.469 207 W N 2.260 123.415 121.300 -0.242 0.000 2.333 207 W HA -0.105 4.567 4.660 0.020 0.000 0.316 207 W C -0.637 175.920 176.519 0.063 0.000 1.215 207 W CA 0.602 57.725 57.345 -0.370 0.000 1.278 207 W CB -1.190 27.992 29.460 -0.463 0.000 1.154 207 W HN 0.255 nan 8.180 nan 0.000 0.486 208 P HA -0.131 nan 4.420 nan 0.000 0.222 208 P C 0.719 178.314 177.300 0.491 0.000 1.147 208 P CA 1.564 65.033 63.100 0.615 0.000 0.790 208 P CB -0.204 31.822 31.700 0.543 0.000 0.780 209 R N -0.610 120.080 120.500 0.316 0.000 2.307 209 R HA 0.061 4.414 4.340 0.021 0.000 0.199 209 R C 2.044 178.496 176.300 0.253 0.000 1.000 209 R CA 0.514 56.764 56.100 0.251 0.000 1.023 209 R CB -0.077 30.313 30.300 0.151 0.000 0.908 209 R HN 0.233 nan 8.270 nan 0.000 0.473 210 Q N 0.124 120.124 119.800 0.334 0.000 2.352 210 Q HA 0.174 4.527 4.340 0.021 0.000 0.212 210 Q C 0.382 176.765 176.000 0.639 0.000 0.888 210 Q CA 0.109 56.126 55.803 0.356 0.000 0.934 210 Q CB 0.686 29.511 28.738 0.144 0.000 1.093 210 Q HN 0.314 nan 8.270 nan 0.000 0.523 211 I N 4.993 126.011 120.570 0.746 0.000 2.741 211 I HA -0.052 4.131 4.170 0.021 0.000 0.288 211 I C -1.830 174.413 176.117 0.210 0.000 1.192 211 I CA -1.013 60.592 61.300 0.508 0.000 1.426 211 I CB 0.269 38.471 38.000 0.337 0.000 1.367 211 I HN -0.157 nan 8.210 nan 0.000 0.563 212 P HA 0.229 nan 4.420 nan 0.000 0.263 212 P C -0.663 176.570 177.300 -0.112 0.000 1.601 212 P CA 0.413 63.514 63.100 0.002 0.000 1.161 212 P CB -0.158 31.527 31.700 -0.025 0.000 1.730 213 I N 1.401 121.861 120.570 -0.182 0.000 2.498 213 I HA 0.447 4.629 4.170 0.021 0.000 0.290 213 I C 0.672 176.590 176.117 -0.330 0.000 1.032 213 I CA -1.246 59.810 61.300 -0.406 0.000 1.073 213 I CB 2.001 39.475 38.000 -0.877 0.000 1.251 213 I HN 0.193 nan 8.210 nan 0.000 0.426 214 A N 4.486 127.131 122.820 -0.292 0.000 2.783 214 A HA -0.101 4.232 4.320 0.021 0.000 0.292 214 A C 1.452 179.008 177.584 -0.046 0.000 1.495 214 A CA 1.134 53.095 52.037 -0.126 0.000 0.787 214 A CB -1.904 17.073 19.000 -0.040 0.000 1.017 214 A HN 2.005 nan 8.150 nan 0.000 0.516 215 G N -3.503 105.261 108.800 -0.060 0.000 2.179 215 G HA2 -0.027 3.946 3.960 0.021 0.000 0.260 215 G HA3 -0.027 3.946 3.960 0.021 0.000 0.260 215 G C 0.362 175.260 174.900 -0.004 0.000 0.977 215 G CA 0.935 46.019 45.100 -0.027 0.000 0.641 215 G HN 1.975 nan 8.290 nan 0.000 0.533 216 T N 2.979 117.535 114.554 0.003 0.000 2.861 216 T HA 0.628 4.990 4.350 0.021 0.000 0.287 216 T C -2.769 171.964 174.700 0.055 0.000 1.003 216 T CA -0.892 61.232 62.100 0.040 0.000 0.977 216 T CB 3.349 72.259 68.868 0.070 0.000 0.996 216 T HN 0.126 nan 8.240 nan 0.000 0.448 217 P HA 0.309 nan 4.420 nan 0.000 0.279 217 P C 0.530 177.859 177.300 0.049 0.000 1.239 217 P CA -0.373 62.772 63.100 0.074 0.000 0.789 217 P CB 1.079 32.838 31.700 0.098 0.000 0.933 218 A N 4.066 126.908 122.820 0.037 0.000 1.917 218 A HA -0.235 4.097 4.320 0.021 0.000 0.219 218 A C 1.828 179.422 177.584 0.017 0.000 1.182 218 A CA 2.223 54.271 52.037 0.019 0.000 0.633 218 A CB -1.307 17.704 19.000 0.018 0.000 0.819 218 A HN 0.677 nan 8.150 nan 0.000 0.448 219 D N -0.047 120.375 120.400 0.036 0.000 2.117 219 D HA -0.110 4.543 4.640 0.021 0.000 0.198 219 D C 1.780 178.095 176.300 0.024 0.000 0.982 219 D CA 1.736 55.761 54.000 0.041 0.000 0.828 219 D CB -0.852 39.991 40.800 0.071 0.000 0.967 219 D HN 0.274 nan 8.370 nan 0.000 0.464 220 V N 0.820 120.751 119.914 0.029 0.000 2.548 220 V HA -0.155 3.977 4.120 0.021 0.000 0.249 220 V C 2.938 178.992 176.094 -0.067 0.000 1.055 220 V CA 0.855 63.137 62.300 -0.031 0.000 1.065 220 V CB -0.169 31.700 31.823 0.078 0.000 0.681 220 V HN 0.090 nan 8.190 nan 0.000 0.462 221 V N 0.595 120.486 119.914 -0.039 0.000 2.343 221 V HA -0.266 3.867 4.120 0.021 0.000 0.247 221 V C 2.730 178.758 176.094 -0.110 0.000 1.051 221 V CA 2.131 64.385 62.300 -0.076 0.000 1.036 221 V CB -1.054 30.739 31.823 -0.051 0.000 0.654 221 V HN 0.560 nan 8.190 nan 0.000 0.451 222 A N -0.247 122.527 122.820 -0.076 0.000 1.898 222 A HA -0.155 4.177 4.320 0.021 0.000 0.216 222 A C 2.180 179.698 177.584 -0.109 0.000 1.181 222 A CA 1.818 53.809 52.037 -0.075 0.000 0.620 222 A CB -0.516 18.463 19.000 -0.035 0.000 0.819 222 A HN 0.501 nan 8.150 nan 0.000 0.442 223 I N -0.278 120.226 120.570 -0.110 0.000 2.179 223 I HA -0.287 3.896 4.170 0.021 0.000 0.242 223 I C 2.964 178.853 176.117 -0.379 0.000 1.088 223 I CA 1.131 62.362 61.300 -0.116 0.000 1.357 223 I CB -0.297 37.666 38.000 -0.062 0.000 1.051 223 I HN 0.362 nan 8.210 nan 0.000 0.409 224 A N 0.611 123.104 122.820 -0.545 0.000 1.930 224 A HA -0.230 4.102 4.320 0.021 0.000 0.217 224 A C 2.429 179.584 177.584 -0.715 0.000 1.175 224 A CA 1.601 52.993 52.037 -1.075 0.000 0.627 224 A CB -0.629 18.066 19.000 -0.508 0.000 0.815 224 A HN 0.366 nan 8.150 nan 0.000 0.443 225 R N -0.372 119.914 120.500 -0.356 0.000 2.096 225 R HA -0.190 4.163 4.340 0.021 0.000 0.235 225 R C 1.436 177.645 176.300 -0.152 0.000 1.127 225 R CA 1.956 57.929 56.100 -0.212 0.000 0.968 225 R CB -0.358 29.857 30.300 -0.142 0.000 0.861 225 R HN 0.437 nan 8.270 nan 0.000 0.440 226 D N -0.343 119.965 120.400 -0.154 0.000 2.077 226 D HA -0.179 4.474 4.640 0.021 0.000 0.196 226 D C 1.742 178.088 176.300 0.077 0.000 0.986 226 D CA 1.693 55.671 54.000 -0.037 0.000 0.829 226 D CB -0.426 40.361 40.800 -0.021 0.000 0.983 226 D HN 0.463 nan 8.370 nan 0.000 0.453 227 Y N -0.167 120.199 120.300 0.110 0.000 2.439 227 Y HA 0.280 4.842 4.550 0.021 0.000 0.292 227 Y C 1.964 177.904 175.900 0.067 0.000 1.130 227 Y CA 0.436 58.637 58.100 0.169 0.000 1.254 227 Y CB -1.060 37.535 38.460 0.226 0.000 1.000 227 Y HN -0.070 nan 8.280 nan 0.000 0.554 228 A N 1.582 124.535 122.820 0.221 0.000 1.873 228 A HA 0.028 4.361 4.320 0.021 0.000 0.215 228 A C 2.552 180.275 177.584 0.231 0.000 1.186 228 A CA 1.639 53.863 52.037 0.311 0.000 0.616 228 A CB -1.536 17.583 19.000 0.198 0.000 0.823 228 A HN 0.559 nan 8.150 nan 0.000 0.442 229 G N -1.519 107.365 108.800 0.141 0.000 2.418 229 G HA2 -0.281 3.692 3.960 0.021 0.000 0.217 229 G HA3 -0.281 3.692 3.960 0.021 0.000 0.217 229 G C 1.399 176.329 174.900 0.050 0.000 1.158 229 G CA 1.149 46.313 45.100 0.107 0.000 0.771 229 G HN 0.684 nan 8.290 nan 0.000 0.545 230 W N 1.286 122.525 121.300 -0.101 0.000 2.354 230 W HA 0.019 4.692 4.660 0.023 0.000 0.315 230 W C 2.297 178.635 176.519 -0.302 0.000 1.206 230 W CA 1.257 58.511 57.345 -0.150 0.000 1.290 230 W CB -0.548 28.852 29.460 -0.100 0.000 1.152 230 W HN 0.119 nan 8.180 nan 0.000 0.489 231 L N 1.161 121.950 121.223 -0.723 0.000 2.127 231 L HA -0.246 4.106 4.340 0.021 0.000 0.211 231 L C 2.770 178.794 176.870 -1.409 0.000 1.089 231 L CA 1.805 55.789 54.840 -1.427 0.000 0.757 231 L CB -1.125 39.768 42.059 -1.944 0.000 0.899 231 L HN 0.176 nan 8.230 nan 0.000 0.434 232 S N -1.597 113.513 115.700 -0.982 0.000 2.515 232 S HA -0.086 4.397 4.470 0.021 0.000 0.231 232 S C 1.578 175.963 174.600 -0.358 0.000 0.987 232 S CA 0.710 58.549 58.200 -0.603 0.000 0.936 232 S CB -0.002 63.126 63.200 -0.120 0.000 0.766 232 S HN 0.417 nan 8.310 nan 0.000 0.528 233 E N 0.714 120.668 120.200 -0.410 0.000 2.485 233 E HA 0.242 4.604 4.350 0.021 0.000 0.213 233 E C 0.192 176.583 176.600 -0.350 0.000 0.923 233 E CA 0.025 56.258 56.400 -0.279 0.000 1.054 233 E CB 0.784 30.390 29.700 -0.157 0.000 1.077 233 E HN 0.458 nan 8.360 nan 0.000 0.509 234 S N 2.922 118.245 115.700 -0.628 0.000 2.549 234 S HA 0.101 4.584 4.470 0.021 0.000 0.283 234 S C -1.656 172.723 174.600 -0.368 0.000 1.320 234 S CA -1.019 56.809 58.200 -0.619 0.000 1.058 234 S CB 0.924 63.377 63.200 -1.244 0.000 0.882 234 S HN -0.081 nan 8.310 nan 0.000 0.498 235 P HA 0.188 nan 4.420 nan 0.000 0.255 235 P C 0.100 177.355 177.300 -0.075 0.000 1.248 235 P CA -0.030 63.003 63.100 -0.111 0.000 0.807 235 P CB -0.098 31.566 31.700 -0.060 0.000 1.150 236 I N 2.276 122.782 120.570 -0.106 0.000 2.683 236 I HA 0.011 4.194 4.170 0.021 0.000 0.286 236 I C -1.915 174.217 176.117 0.026 0.000 1.175 236 I CA -1.756 59.529 61.300 -0.025 0.000 1.429 236 I CB -0.196 37.795 38.000 -0.014 0.000 1.371 236 I HN -0.174 nan 8.210 nan 0.000 0.569 237 P HA 0.081 nan 4.420 nan 0.000 0.265 237 P C -1.201 176.324 177.300 0.375 0.000 1.193 237 P CA 0.172 63.401 63.100 0.215 0.000 0.765 237 P CB 0.463 32.278 31.700 0.193 0.000 0.823 238 K N 2.053 122.641 120.400 0.313 0.000 2.435 238 K HA 0.681 5.013 4.320 0.021 0.000 0.251 238 K C -1.329 175.190 176.600 -0.135 0.000 0.954 238 K CA -1.017 55.405 56.287 0.225 0.000 0.820 238 K CB 1.938 34.614 32.500 0.293 0.000 1.292 238 K HN 0.185 nan 8.250 nan 0.000 0.436 239 L N 2.733 123.696 121.223 -0.434 0.000 2.372 239 L HA 0.459 4.812 4.340 0.021 0.000 0.273 239 L C -1.689 174.961 176.870 -0.366 0.000 0.989 239 L CA -0.532 53.931 54.840 -0.628 0.000 0.841 239 L CB 0.968 42.294 42.059 -1.221 0.000 1.225 239 L HN 0.584 nan 8.230 nan 0.000 0.414 240 F N 6.893 126.528 119.950 -0.525 0.000 2.334 240 F HA 0.559 5.098 4.527 0.021 0.000 0.367 240 F C -0.585 174.913 175.800 -0.503 0.000 1.115 240 F CA -1.440 56.073 58.000 -0.812 0.000 1.116 240 F CB 0.570 39.189 39.000 -0.635 0.000 1.230 240 F HN 0.370 nan 8.300 nan 0.000 0.484 241 I N 6.229 126.443 120.570 -0.594 0.000 2.269 241 I HA 0.109 4.292 4.170 0.021 0.000 0.293 241 I C 0.107 175.765 176.117 -0.764 0.000 1.106 241 I CA -0.438 60.522 61.300 -0.566 0.000 1.248 241 I CB 0.105 37.935 38.000 -0.284 0.000 1.444 241 I HN 0.551 nan 8.210 nan 0.000 0.497 242 N N 5.116 123.153 118.700 -1.105 0.000 2.467 242 N HA 0.557 5.310 4.740 0.021 0.000 0.262 242 N C -0.712 174.563 175.510 -0.392 0.000 1.234 242 N CA -0.163 52.349 53.050 -0.897 0.000 0.952 242 N CB 1.117 39.074 38.487 -0.883 0.000 1.158 242 N HN 0.634 nan 8.380 nan 0.000 0.463 243 A N 1.206 123.893 122.820 -0.221 0.000 2.401 243 A HA 0.572 4.905 4.320 0.021 0.000 0.310 243 A C -1.132 176.394 177.584 -0.098 0.000 1.075 243 A CA -0.546 51.407 52.037 -0.140 0.000 0.746 243 A CB 1.287 20.230 19.000 -0.097 0.000 1.277 243 A HN 0.698 nan 8.150 nan 0.000 0.425 244 E N 2.074 122.225 120.200 -0.082 0.000 2.218 244 E HA 0.500 4.862 4.350 0.021 0.000 0.263 244 E C -2.231 174.343 176.600 -0.043 0.000 0.879 244 E CA -1.988 54.376 56.400 -0.059 0.000 0.762 244 E CB 1.842 31.505 29.700 -0.063 0.000 1.166 244 E HN 0.252 nan 8.360 nan 0.000 0.415 245 P HA 0.097 nan 4.420 nan 0.000 0.229 245 P C 0.508 177.788 177.300 -0.032 0.000 1.160 245 P CA 1.034 64.116 63.100 -0.030 0.000 0.777 245 P CB 0.174 31.861 31.700 -0.022 0.000 0.814 246 G N -0.185 108.596 108.800 -0.031 0.000 2.796 246 G HA2 0.008 3.981 3.960 0.021 0.000 0.226 246 G HA3 0.008 3.981 3.960 0.021 0.000 0.226 246 G C 0.284 175.167 174.900 -0.029 0.000 1.381 246 G CA -0.079 45.005 45.100 -0.026 0.000 0.867 246 G HN 0.535 nan 8.290 nan 0.000 0.552 247 A N -2.561 120.238 122.820 -0.034 0.000 1.702 247 A HA 0.659 4.992 4.320 0.021 0.000 0.151 247 A C 1.921 179.403 177.584 -0.170 0.000 1.611 247 A CA 1.360 53.337 52.037 -0.100 0.000 1.414 247 A CB -0.591 18.355 19.000 -0.089 0.000 1.183 247 A HN 1.953 nan 8.150 nan 0.000 0.917 248 L N 1.157 122.288 121.223 -0.154 0.000 2.044 248 L HA 0.158 4.510 4.340 0.021 0.000 0.205 248 L C 0.762 177.575 176.870 -0.095 0.000 1.075 248 L CA 2.396 57.110 54.840 -0.210 0.000 0.747 248 L CB -0.406 41.538 42.059 -0.191 0.000 0.903 248 L HN 0.327 nan 8.230 nan 0.000 0.435 249 T N 1.463 116.016 114.554 -0.002 0.000 3.579 249 T HA 0.371 4.733 4.350 0.021 0.000 0.328 249 T C 0.090 174.821 174.700 0.052 0.000 1.481 249 T CA 0.322 62.451 62.100 0.048 0.000 1.144 249 T CB -0.802 68.162 68.868 0.161 0.000 1.205 249 T HN 0.573 nan 8.240 nan 0.000 0.812 250 T N -1.653 112.900 114.554 -0.001 0.000 2.696 250 T HA 0.808 5.170 4.350 0.021 0.000 0.291 250 T C 0.863 175.556 174.700 -0.013 0.000 1.095 250 T CA -0.231 61.868 62.100 -0.002 0.000 1.026 250 T CB 1.346 70.197 68.868 -0.029 0.000 1.390 250 T HN 0.518 nan 8.240 nan 0.000 0.513 251 G N 1.085 109.879 108.800 -0.010 0.000 2.627 251 G HA2 -0.350 3.622 3.960 0.021 0.000 0.312 251 G HA3 -0.350 3.622 3.960 0.021 0.000 0.312 251 G C 0.957 175.854 174.900 -0.005 0.000 1.299 251 G CA 0.950 46.044 45.100 -0.009 0.000 0.989 251 G HN 0.974 nan 8.290 nan 0.000 0.547 252 R N -0.722 119.775 120.500 -0.006 0.000 2.103 252 R HA -0.079 4.274 4.340 0.021 0.000 0.242 252 R C 2.851 179.159 176.300 0.013 0.000 1.142 252 R CA 1.908 58.007 56.100 -0.000 0.000 0.960 252 R CB -0.392 29.900 30.300 -0.014 0.000 0.858 252 R HN 0.593 nan 8.270 nan 0.000 0.439 253 M N 0.390 119.990 119.600 -0.000 0.000 2.117 253 M HA -0.211 4.281 4.480 0.021 0.000 0.262 253 M C 2.411 178.689 176.300 -0.037 0.000 1.065 253 M CA 1.614 56.925 55.300 0.018 0.000 1.114 253 M CB -0.112 32.488 32.600 -0.001 0.000 1.361 253 M HN -0.002 nan 8.290 nan 0.000 0.408 254 R N 0.122 120.592 120.500 -0.049 0.000 2.092 254 R HA -0.166 4.187 4.340 0.021 0.000 0.231 254 R C 1.489 177.716 176.300 -0.122 0.000 1.119 254 R CA 2.066 58.113 56.100 -0.088 0.000 0.970 254 R CB -0.233 30.090 30.300 0.038 0.000 0.864 254 R HN 0.383 nan 8.270 nan 0.000 0.440 255 D N -0.048 120.326 120.400 -0.043 0.000 2.123 255 D HA -0.196 4.457 4.640 0.021 0.000 0.196 255 D C 1.528 177.805 176.300 -0.039 0.000 0.992 255 D CA 1.098 55.082 54.000 -0.027 0.000 0.833 255 D CB -0.280 40.529 40.800 0.014 0.000 0.954 255 D HN 0.208 nan 8.370 nan 0.000 0.455 256 F N 1.434 121.272 119.950 -0.187 0.000 2.084 256 F HA -0.178 4.362 4.527 0.020 0.000 0.296 256 F C 2.289 177.797 175.800 -0.485 0.000 1.111 256 F CA 0.826 58.706 58.000 -0.199 0.000 1.224 256 F CB -0.639 38.290 39.000 -0.119 0.000 0.991 256 F HN -0.028 nan 8.300 nan 0.000 0.471 257 C N 0.971 119.692 119.300 -0.965 0.000 2.413 257 C HA -0.175 4.297 4.460 0.021 0.000 0.277 257 C C 2.666 176.938 174.990 -1.197 0.000 1.265 257 C CA 1.112 59.050 59.018 -1.801 0.000 1.752 257 C CB -1.493 25.326 27.740 -1.536 0.000 1.998 257 C HN 0.402 nan 8.230 nan 0.000 0.489 258 R N 0.540 120.663 120.500 -0.628 0.000 2.339 258 R HA -0.070 4.283 4.340 0.021 0.000 0.199 258 R C 1.911 178.091 176.300 -0.201 0.000 1.018 258 R CA 1.497 57.420 56.100 -0.295 0.000 1.036 258 R CB -0.302 29.927 30.300 -0.118 0.000 0.899 258 R HN 0.792 nan 8.270 nan 0.000 0.473 259 T N -3.406 110.990 114.554 -0.264 0.000 3.044 259 T HA 0.028 4.390 4.350 0.021 0.000 0.250 259 T C 0.268 174.979 174.700 0.018 0.000 1.081 259 T CA -0.493 61.553 62.100 -0.090 0.000 1.040 259 T CB 0.089 68.934 68.868 -0.040 0.000 0.962 259 T HN 0.027 nan 8.240 nan 0.000 0.506 260 W N 3.487 124.591 121.300 -0.328 0.000 2.264 260 W HA 0.399 5.072 4.660 0.021 0.000 0.331 260 W C -2.591 173.813 176.519 -0.191 0.000 1.364 260 W CA -2.888 54.268 57.345 -0.315 0.000 1.253 260 W CB -0.541 28.696 29.460 -0.372 0.000 1.215 260 W HN 0.118 nan 8.180 nan 0.000 0.561 261 P HA -0.043 nan 4.420 nan 0.000 0.272 261 P C 0.252 177.554 177.300 0.002 0.000 1.223 261 P CA 0.057 63.144 63.100 -0.022 0.000 0.784 261 P CB 0.472 32.120 31.700 -0.086 0.000 0.923 262 N N 0.280 118.989 118.700 0.015 0.000 2.705 262 N HA -0.237 4.516 4.740 0.021 0.000 0.255 262 N C -0.732 174.826 175.510 0.079 0.000 1.008 262 N CA 0.835 53.909 53.050 0.040 0.000 0.742 262 N CB -1.021 37.482 38.487 0.027 0.000 0.906 262 N HN 0.576 nan 8.380 nan 0.000 0.541 263 Q N -0.023 119.823 119.800 0.077 0.000 2.353 263 Q HA 0.503 4.855 4.340 0.021 0.000 0.268 263 Q C -0.974 175.058 176.000 0.053 0.000 1.045 263 Q CA -0.585 55.272 55.803 0.091 0.000 0.811 263 Q CB 1.165 29.982 28.738 0.132 0.000 1.305 263 Q HN 0.248 nan 8.270 nan 0.000 0.447 264 T N 3.126 117.687 114.554 0.011 0.000 2.859 264 T HA 0.382 4.745 4.350 0.021 0.000 0.281 264 T C -1.112 173.543 174.700 -0.073 0.000 1.005 264 T CA -0.524 61.560 62.100 -0.028 0.000 1.025 264 T CB 1.286 70.129 68.868 -0.041 0.000 0.977 264 T HN 0.590 nan 8.240 nan 0.000 0.458 265 E N 2.619 122.772 120.200 -0.079 0.000 2.293 265 E HA 0.652 5.015 4.350 0.021 0.000 0.270 265 E C -1.251 175.229 176.600 -0.200 0.000 0.879 265 E CA -0.851 55.454 56.400 -0.158 0.000 0.756 265 E CB 1.394 31.047 29.700 -0.078 0.000 1.208 265 E HN 0.702 nan 8.360 nan 0.000 0.428 266 I N -0.597 119.795 120.570 -0.296 0.000 2.969 266 I HA 0.606 4.789 4.170 0.021 0.000 0.307 266 I C -1.027 174.903 176.117 -0.312 0.000 1.149 266 I CA -0.654 60.503 61.300 -0.238 0.000 1.008 266 I CB 2.607 40.496 38.000 -0.186 0.000 1.232 266 I HN 0.245 nan 8.210 nan 0.000 0.435 267 T N 4.015 118.429 114.554 -0.232 0.000 2.807 267 T HA 0.652 5.015 4.350 0.021 0.000 0.279 267 T C -0.378 174.219 174.700 -0.172 0.000 0.993 267 T CA -0.530 61.431 62.100 -0.232 0.000 0.970 267 T CB 1.676 70.435 68.868 -0.182 0.000 0.950 267 T HN 0.706 nan 8.240 nan 0.000 0.441 268 V N 0.296 120.108 119.914 -0.171 0.000 3.001 268 V HA 1.007 5.140 4.120 0.021 0.000 0.314 268 V C -0.022 176.010 176.094 -0.104 0.000 1.099 268 V CA -1.573 60.651 62.300 -0.126 0.000 0.989 268 V CB 1.374 33.120 31.823 -0.128 0.000 1.040 268 V HN 1.009 nan 8.190 nan 0.000 0.434 269 A N 1.205 123.978 122.820 -0.077 0.000 2.440 269 A HA 0.883 5.216 4.320 0.021 0.000 0.251 269 A C 0.706 178.257 177.584 -0.055 0.000 1.089 269 A CA 0.561 52.563 52.037 -0.058 0.000 0.779 269 A CB -0.174 18.800 19.000 -0.042 0.000 1.022 269 A HN 2.728 nan 8.150 nan 0.000 0.492 270 G N -1.045 107.730 108.800 -0.042 0.000 2.350 270 G HA2 0.602 4.574 3.960 0.021 0.000 0.304 270 G HA3 0.602 4.574 3.960 0.021 0.000 0.304 270 G C -0.162 174.728 174.900 -0.016 0.000 1.421 270 G CA 0.011 45.094 45.100 -0.028 0.000 0.934 270 G HN 1.562 nan 8.290 nan 0.000 0.632 271 A N -0.570 122.259 122.820 0.015 0.000 2.686 271 A HA 0.616 4.949 4.320 0.021 0.000 0.221 271 A C 1.543 179.153 177.584 0.043 0.000 2.249 271 A CA 1.838 53.895 52.037 0.034 0.000 1.005 271 A CB -0.479 18.565 19.000 0.073 0.000 1.391 271 A HN 1.429 nan 8.150 nan 0.000 0.536 272 H N -1.713 117.334 119.070 -0.039 0.000 2.367 272 H HA 0.326 4.894 4.556 0.021 0.000 0.304 272 H C -0.202 175.031 175.328 -0.159 0.000 1.023 272 H CA 0.246 56.198 56.048 -0.160 0.000 1.342 272 H CB -0.047 29.497 29.762 -0.364 0.000 1.486 272 H HN 0.296 nan 8.280 nan 0.000 0.596 273 F N 3.265 123.187 119.950 -0.048 0.000 2.666 273 F HA 0.146 4.685 4.527 0.020 0.000 0.362 273 F C 1.584 177.248 175.800 -0.228 0.000 1.190 273 F CA -0.166 57.721 58.000 -0.189 0.000 1.328 273 F CB -0.626 38.342 39.000 -0.054 0.000 1.682 273 F HN 0.323 nan 8.300 nan 0.000 0.623 274 I N -2.208 118.244 120.570 -0.196 0.000 2.657 274 I HA -0.277 3.906 4.170 0.021 0.000 0.261 274 I C 1.596 177.619 176.117 -0.156 0.000 1.212 274 I CA 1.240 62.452 61.300 -0.146 0.000 1.453 274 I CB -0.277 37.628 38.000 -0.158 0.000 1.092 274 I HN 0.233 nan 8.210 nan 0.000 0.452 275 Q N 1.389 121.042 119.800 -0.244 0.000 2.291 275 Q HA -0.112 4.241 4.340 0.021 0.000 0.206 275 Q C 1.873 177.805 176.000 -0.112 0.000 0.976 275 Q CA 1.265 56.938 55.803 -0.216 0.000 0.875 275 Q CB -0.198 28.308 28.738 -0.387 0.000 0.927 275 Q HN 0.582 nan 8.270 nan 0.000 0.450 276 E N -0.114 120.053 120.200 -0.055 0.000 2.442 276 E HA -0.041 4.322 4.350 0.021 0.000 0.195 276 E C 0.556 177.153 176.600 -0.005 0.000 1.030 276 E CA 0.459 56.857 56.400 -0.004 0.000 0.869 276 E CB 0.340 30.070 29.700 0.049 0.000 0.857 276 E HN 0.417 nan 8.360 nan 0.000 0.505 277 D N -0.199 120.190 120.400 -0.020 0.000 2.394 277 D HA 0.075 4.728 4.640 0.021 0.000 0.226 277 D C 0.204 176.485 176.300 -0.032 0.000 0.990 277 D CA 0.499 54.488 54.000 -0.017 0.000 0.902 277 D CB 0.561 41.353 40.800 -0.013 0.000 1.038 277 D HN -0.128 nan 8.370 nan 0.000 0.499 278 S N 1.649 117.317 115.700 -0.053 0.000 2.327 278 S HA 0.172 4.654 4.470 0.021 0.000 0.203 278 S C -1.899 172.655 174.600 -0.076 0.000 1.326 278 S CA -0.811 57.353 58.200 -0.060 0.000 1.248 278 S CB 1.884 65.041 63.200 -0.072 0.000 1.199 278 S HN 0.100 nan 8.310 nan 0.000 0.422 279 P HA -0.124 nan 4.420 nan 0.000 0.216 279 P C 0.554 177.770 177.300 -0.141 0.000 1.153 279 P CA 1.283 64.337 63.100 -0.077 0.000 0.848 279 P CB 0.202 31.877 31.700 -0.042 0.000 0.787 280 D N 0.154 120.503 120.400 -0.084 0.000 2.123 280 D HA -0.120 4.532 4.640 0.021 0.000 0.200 280 D C 1.931 178.108 176.300 -0.205 0.000 0.976 280 D CA 1.086 55.020 54.000 -0.110 0.000 0.831 280 D CB -0.341 40.511 40.800 0.088 0.000 0.974 280 D HN 0.197 nan 8.370 nan 0.000 0.469 281 E N 0.714 120.841 120.200 -0.122 0.000 2.077 281 E HA -0.067 4.295 4.350 0.021 0.000 0.193 281 E C 2.295 178.807 176.600 -0.147 0.000 0.989 281 E CA 0.382 56.716 56.400 -0.110 0.000 0.800 281 E CB -0.221 29.427 29.700 -0.088 0.000 0.746 281 E HN 0.331 nan 8.360 nan 0.000 0.452 282 I N 0.286 120.764 120.570 -0.155 0.000 2.202 282 I HA -0.181 4.001 4.170 0.021 0.000 0.242 282 I C 2.369 178.396 176.117 -0.150 0.000 1.091 282 I CA 1.339 62.566 61.300 -0.121 0.000 1.368 282 I CB -0.606 37.355 38.000 -0.065 0.000 1.058 282 I HN 0.202 nan 8.210 nan 0.000 0.410 283 G N 0.437 109.029 108.800 -0.346 0.000 2.418 283 G HA2 -0.231 3.741 3.960 0.021 0.000 0.217 283 G HA3 -0.231 3.741 3.960 0.021 0.000 0.217 283 G C 1.865 176.582 174.900 -0.304 0.000 1.158 283 G CA 0.823 45.641 45.100 -0.471 0.000 0.771 283 G HN 0.487 nan 8.290 nan 0.000 0.545 284 A N 1.171 123.792 122.820 -0.331 0.000 1.902 284 A HA 0.249 4.581 4.320 0.021 0.000 0.217 284 A C 2.814 180.398 177.584 -0.001 0.000 1.181 284 A CA 2.314 54.334 52.037 -0.028 0.000 0.623 284 A CB -0.779 18.222 19.000 0.002 0.000 0.818 284 A HN 0.772 nan 8.150 nan 0.000 0.443 285 A N -0.117 122.679 122.820 -0.041 0.000 1.898 285 A HA -0.050 4.282 4.320 0.021 0.000 0.216 285 A C 2.122 179.730 177.584 0.040 0.000 1.181 285 A CA 1.478 53.503 52.037 -0.020 0.000 0.620 285 A CB -0.592 18.361 19.000 -0.079 0.000 0.819 285 A HN 0.491 nan 8.150 nan 0.000 0.442 286 I N -0.201 120.395 120.570 0.044 0.000 2.226 286 I HA -0.276 3.907 4.170 0.021 0.000 0.245 286 I C 2.966 179.186 176.117 0.170 0.000 1.100 286 I CA 1.059 62.435 61.300 0.128 0.000 1.374 286 I CB -0.340 37.728 38.000 0.113 0.000 1.057 286 I HN 0.354 nan 8.210 nan 0.000 0.413 287 A N 0.736 123.632 122.820 0.126 0.000 1.902 287 A HA -0.163 4.170 4.320 0.021 0.000 0.217 287 A C 2.535 180.179 177.584 0.101 0.000 1.181 287 A CA 1.883 53.990 52.037 0.116 0.000 0.623 287 A CB -0.807 18.271 19.000 0.129 0.000 0.818 287 A HN 0.436 nan 8.150 nan 0.000 0.443 288 A N -1.187 121.698 122.820 0.107 0.000 1.898 288 A HA 0.001 4.334 4.320 0.021 0.000 0.216 288 A C 2.014 179.683 177.584 0.141 0.000 1.181 288 A CA 1.576 53.672 52.037 0.098 0.000 0.620 288 A CB -0.695 18.353 19.000 0.081 0.000 0.819 288 A HN 0.658 nan 8.150 nan 0.000 0.442 289 F N 1.104 121.052 119.950 -0.002 0.000 2.095 289 F HA -0.063 4.476 4.527 0.020 0.000 0.298 289 F C 1.206 177.004 175.800 -0.004 0.000 1.104 289 F CA 0.832 58.830 58.000 -0.004 0.000 1.232 289 F CB -0.739 38.255 39.000 -0.008 0.000 0.987 289 F HN 0.016 nan 8.300 nan 0.000 0.475 293 L N 0.957 122.069 121.223 -0.186 0.000 2.341 293 L HA 0.135 4.487 4.340 0.021 0.000 0.214 293 L C 0.693 177.485 176.870 -0.131 0.000 1.115 293 L CA 1.072 55.786 54.840 -0.210 0.000 0.820 293 L CB 0.041 41.875 42.059 -0.375 0.000 0.944 293 L HN -0.037 nan 8.230 nan 0.000 0.452 294 R N 0.777 121.214 120.500 -0.104 0.000 2.835 294 R HA 0.257 4.610 4.340 0.021 0.000 0.290 294 R C -2.256 174.019 176.300 -0.043 0.000 1.410 294 R CA -1.255 54.805 56.100 -0.067 0.000 1.590 294 R CB 0.269 30.530 30.300 -0.064 0.000 1.288 294 R HN 0.045 nan 8.270 nan 0.000 0.637 295 P HA 0.096 nan 4.420 nan 0.000 0.269 295 P C 0.246 177.536 177.300 -0.016 0.000 1.209 295 P CA -0.098 62.989 63.100 -0.022 0.000 0.776 295 P CB 0.892 32.580 31.700 -0.020 0.000 0.876 296 A N 0.000 122.814 122.820 -0.010 0.000 2.254 296 A HA 0.000 4.333 4.320 0.021 0.000 0.244 296 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 296 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 296 A HN 0.000 nan 8.150 nan 0.000 0.486