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 1vqr_1_C DATA FIRST_RESID 2 DATA SEQUENCE IGDXNELLLK SVEVLPPLPD TVSKLRKYVS EANSNIETXK VAEIISSDPL DATA SEQUENCE XTAKLLQLAN SPYYGFTREI TTINQVITLL GVGNIINIVX ADSIRDNFKI DATA SEQUENCE DVSPYGLNTQ NFLKTCNEEA TFIANWLNDE DKKLSHLLVP CAXLLRLGIV DATA SEQUENCE IFSNFLIQNH KDKDFLAFLN KNENLALAEN EFLGVDHISF LGFLLHRWNF DATA SEQUENCE DDVLIESICF VRTPHAAREK VKKSAYALAI TDHLFAPHDG SSPFNAKAAV DATA SEQUENCE ALLKEAKTQG INFDLNNLLS KLPNKAKENL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.084 176.117 -0.055 0.000 1.063 2 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 2 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 3 G N 2.986 111.734 108.800 -0.087 0.000 2.217 3 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.246 3 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.246 3 G C 0.069 174.884 174.900 -0.142 0.000 0.990 3 G CA 0.082 45.106 45.100 -0.126 0.000 0.627 3 G HN 0.574 nan 8.290 nan 0.000 0.522 7 E N 1.465 121.596 120.200 -0.115 0.000 2.107 7 E HA 0.106 4.454 4.350 -0.004 0.000 0.191 7 E C 1.902 178.541 176.600 0.066 0.000 0.982 7 E CA 0.483 56.937 56.400 0.089 0.000 0.809 7 E CB 0.263 30.015 29.700 0.087 0.000 0.756 7 E HN 0.346 nan 8.360 nan 0.000 0.459 8 L N 0.572 121.774 121.223 -0.035 0.000 2.017 8 L HA -0.177 4.161 4.340 -0.004 0.000 0.208 8 L C 2.625 179.442 176.870 -0.087 0.000 1.073 8 L CA 0.920 55.756 54.840 -0.007 0.000 0.745 8 L CB -0.476 41.593 42.059 0.016 0.000 0.894 8 L HN 0.101 nan 8.230 nan 0.000 0.432 9 L N -0.778 120.193 121.223 -0.420 0.000 2.083 9 L HA -0.256 4.081 4.340 -0.004 0.000 0.209 9 L C 2.552 179.412 176.870 -0.016 0.000 1.083 9 L CA 0.790 55.295 54.840 -0.558 0.000 0.752 9 L CB -0.506 40.787 42.059 -1.278 0.000 0.899 9 L HN 0.309 nan 8.230 nan 0.000 0.433 10 L N 0.115 121.484 121.223 0.244 0.000 1.971 10 L HA -0.262 4.076 4.340 -0.004 0.000 0.215 10 L C 2.701 179.747 176.870 0.293 0.000 1.072 10 L CA 1.953 57.017 54.840 0.372 0.000 0.758 10 L CB -0.628 41.687 42.059 0.428 0.000 0.889 10 L HN 0.320 nan 8.230 nan 0.000 0.433 11 K N 0.133 120.672 120.400 0.231 0.000 2.074 11 K HA -0.184 4.134 4.320 -0.004 0.000 0.209 11 K C 2.116 178.857 176.600 0.236 0.000 1.048 11 K CA 1.747 58.163 56.287 0.216 0.000 0.926 11 K CB -0.327 32.276 32.500 0.173 0.000 0.713 11 K HN 0.611 nan 8.250 nan 0.000 0.444 12 S N 0.336 116.184 115.700 0.247 0.000 2.469 12 S HA -0.084 4.384 4.470 -0.004 0.000 0.238 12 S C 1.594 176.415 174.600 0.368 0.000 0.998 12 S CA 1.107 59.489 58.200 0.304 0.000 0.957 12 S CB -0.325 63.088 63.200 0.356 0.000 0.764 12 S HN 0.121 nan 8.310 nan 0.000 0.514 13 V N -2.432 117.691 119.914 0.348 0.000 3.085 13 V HA 0.452 4.570 4.120 -0.004 0.000 0.345 13 V C 1.431 177.756 176.094 0.384 0.000 1.397 13 V CA -0.143 62.370 62.300 0.355 0.000 1.165 13 V CB -0.421 31.630 31.823 0.381 0.000 1.153 13 V HN 0.300 nan 8.190 nan 0.000 0.495 14 E N 0.912 121.299 120.200 0.311 0.000 2.118 14 E HA -0.083 4.265 4.350 -0.004 0.000 0.195 14 E C 0.236 176.907 176.600 0.119 0.000 0.992 14 E CA 1.411 57.952 56.400 0.234 0.000 0.804 14 E CB 0.314 30.123 29.700 0.181 0.000 0.741 14 E HN 0.598 nan 8.360 nan 0.000 0.458 15 V N 1.964 121.939 119.914 0.101 0.000 2.350 15 V HA 0.285 4.403 4.120 -0.004 0.000 0.285 15 V C -0.447 175.613 176.094 -0.056 0.000 1.014 15 V CA -0.384 61.934 62.300 0.029 0.000 0.831 15 V CB 1.498 33.352 31.823 0.052 0.000 1.000 15 V HN 0.104 nan 8.190 nan 0.000 0.433 16 L N 7.862 129.009 121.223 -0.126 0.000 2.305 16 L HA 0.565 4.903 4.340 -0.004 0.000 0.284 16 L C -2.031 174.723 176.870 -0.194 0.000 1.013 16 L CA -1.551 53.096 54.840 -0.321 0.000 0.819 16 L CB 2.630 44.546 42.059 -0.238 0.000 1.227 16 L HN 0.451 nan 8.230 nan 0.000 0.417 17 P HA 0.305 nan 4.420 nan 0.000 0.276 17 P C -2.736 174.548 177.300 -0.028 0.000 1.244 17 P CA -1.399 61.674 63.100 -0.045 0.000 0.801 17 P CB 0.346 32.070 31.700 0.040 0.000 1.006 18 P HA 0.225 nan 4.420 nan 0.000 0.276 18 P C -0.087 177.240 177.300 0.046 0.000 1.252 18 P CA -0.389 62.723 63.100 0.021 0.000 0.802 18 P CB 0.748 32.460 31.700 0.019 0.000 1.035 19 L N 2.269 123.524 121.223 0.052 0.000 2.490 19 L HA 0.037 4.374 4.340 -0.004 0.000 0.274 19 L C -1.051 175.851 176.870 0.053 0.000 1.201 19 L CA -1.305 53.574 54.840 0.065 0.000 0.869 19 L CB -0.288 41.808 42.059 0.061 0.000 1.123 19 L HN 0.289 nan 8.230 nan 0.000 0.484 20 P HA -0.211 nan 4.420 nan 0.000 0.217 20 P C 0.964 178.288 177.300 0.040 0.000 1.151 20 P CA 1.187 64.316 63.100 0.048 0.000 0.849 20 P CB 0.249 31.979 31.700 0.050 0.000 0.787 21 D N -1.799 118.625 120.400 0.040 0.000 2.144 21 D HA -0.112 4.526 4.640 -0.004 0.000 0.200 21 D C 1.729 178.045 176.300 0.027 0.000 0.978 21 D CA 1.299 55.318 54.000 0.032 0.000 0.833 21 D CB -0.565 40.252 40.800 0.028 0.000 0.961 21 D HN 0.043 nan 8.370 nan 0.000 0.470 22 T N -0.673 113.898 114.554 0.027 0.000 2.708 22 T HA -0.117 4.231 4.350 -0.004 0.000 0.266 22 T C 2.104 176.821 174.700 0.029 0.000 1.037 22 T CA 1.158 63.272 62.100 0.023 0.000 1.146 22 T CB -0.374 68.507 68.868 0.022 0.000 0.865 22 T HN -0.021 nan 8.240 nan 0.000 0.435 23 V N 1.855 121.787 119.914 0.031 0.000 2.287 23 V HA -0.205 3.913 4.120 -0.004 0.000 0.248 23 V C 2.695 178.810 176.094 0.035 0.000 1.053 23 V CA 2.115 64.435 62.300 0.032 0.000 1.027 23 V CB -0.911 30.931 31.823 0.031 0.000 0.646 23 V HN 0.476 nan 8.190 nan 0.000 0.447 24 S N -0.411 115.310 115.700 0.034 0.000 2.355 24 S HA -0.203 4.265 4.470 -0.004 0.000 0.222 24 S C 1.958 176.583 174.600 0.042 0.000 1.031 24 S CA 1.450 59.672 58.200 0.035 0.000 0.993 24 S CB -0.299 62.920 63.200 0.031 0.000 0.859 24 S HN 0.585 nan 8.310 nan 0.000 0.453 25 K N 0.554 120.979 120.400 0.041 0.000 2.057 25 K HA 0.023 4.341 4.320 -0.004 0.000 0.206 25 K C 2.088 178.736 176.600 0.081 0.000 1.050 25 K CA 0.864 57.179 56.287 0.047 0.000 0.935 25 K CB -0.300 32.213 32.500 0.022 0.000 0.715 25 K HN 0.142 nan 8.250 nan 0.000 0.439 26 L N 1.407 122.675 121.223 0.075 0.000 2.072 26 L HA -0.080 4.258 4.340 -0.004 0.000 0.205 26 L C 2.262 179.200 176.870 0.114 0.000 1.079 26 L CA 1.532 56.439 54.840 0.112 0.000 0.752 26 L CB -0.357 41.748 42.059 0.077 0.000 0.906 26 L HN 0.025 nan 8.230 nan 0.000 0.436 27 R N -0.469 120.072 120.500 0.069 0.000 2.081 27 R HA -0.220 4.118 4.340 -0.004 0.000 0.235 27 R C 2.402 178.729 176.300 0.044 0.000 1.131 27 R CA 1.839 57.966 56.100 0.046 0.000 0.960 27 R CB -0.126 30.193 30.300 0.032 0.000 0.856 27 R HN 0.352 nan 8.270 nan 0.000 0.436 28 K N -0.603 119.836 120.400 0.064 0.000 2.002 28 K HA -0.225 4.092 4.320 -0.004 0.000 0.209 28 K C 2.088 178.739 176.600 0.085 0.000 1.048 28 K CA 1.627 57.952 56.287 0.063 0.000 0.930 28 K CB -0.390 32.151 32.500 0.068 0.000 0.714 28 K HN 0.123 nan 8.250 nan 0.000 0.438 29 Y N 1.186 121.486 120.300 0.001 0.000 2.114 29 Y HA -0.251 4.297 4.550 -0.004 0.000 0.282 29 Y C 1.808 177.707 175.900 -0.001 0.000 1.165 29 Y CA 1.554 59.653 58.100 -0.000 0.000 1.148 29 Y CB -0.447 38.012 38.460 -0.002 0.000 0.972 29 Y HN -0.128 nan 8.280 nan 0.000 0.504 30 V N -1.176 118.635 119.914 -0.172 0.000 2.379 30 V HA -0.218 3.900 4.120 -0.004 0.000 0.245 30 V C 2.607 178.600 176.094 -0.168 0.000 1.044 30 V CA 1.930 64.090 62.300 -0.234 0.000 1.036 30 V CB -0.841 30.936 31.823 -0.075 0.000 0.664 30 V HN 0.452 nan 8.190 nan 0.000 0.453 31 S N -0.533 115.114 115.700 -0.089 0.000 2.383 31 S HA -0.167 4.301 4.470 -0.004 0.000 0.227 31 S C 1.857 176.418 174.600 -0.066 0.000 1.026 31 S CA 1.563 59.727 58.200 -0.059 0.000 0.981 31 S CB -0.125 63.060 63.200 -0.024 0.000 0.818 31 S HN 0.720 nan 8.310 nan 0.000 0.472 32 E N 0.619 120.775 120.200 -0.073 0.000 2.447 32 E HA 0.268 4.616 4.350 -0.004 0.000 0.195 32 E C 0.513 177.062 176.600 -0.086 0.000 1.028 32 E CA 0.051 56.417 56.400 -0.055 0.000 0.876 32 E CB 0.176 29.866 29.700 -0.017 0.000 0.885 32 E HN 0.505 nan 8.360 nan 0.000 0.500 33 A N 1.954 124.672 122.820 -0.170 0.000 2.545 33 A HA 0.000 4.318 4.320 -0.004 0.000 0.253 33 A C 0.449 177.967 177.584 -0.110 0.000 1.074 33 A CA 0.064 51.986 52.037 -0.191 0.000 0.760 33 A CB 0.043 18.836 19.000 -0.345 0.000 1.005 33 A HN 0.168 nan 8.150 nan 0.000 0.506 34 N N 1.211 119.869 118.700 -0.070 0.000 2.234 34 N HA 0.127 4.864 4.740 -0.004 0.000 0.227 34 N C -0.528 174.960 175.510 -0.038 0.000 1.151 34 N CA 0.200 53.222 53.050 -0.046 0.000 0.865 34 N CB 0.709 39.179 38.487 -0.028 0.000 1.066 34 N HN 0.486 nan 8.380 nan 0.000 0.515 35 S N -0.225 115.446 115.700 -0.048 0.000 2.697 35 S HA 0.348 4.816 4.470 -0.004 0.000 0.289 35 S C -0.352 174.220 174.600 -0.047 0.000 1.149 35 S CA -0.788 57.393 58.200 -0.032 0.000 0.850 35 S CB 1.963 65.157 63.200 -0.010 0.000 1.151 35 S HN 0.081 nan 8.310 nan 0.000 0.491 36 N N 0.992 119.677 118.700 -0.025 0.000 2.530 36 N HA 0.230 4.968 4.740 -0.004 0.000 0.273 36 N C -0.211 175.295 175.510 -0.006 0.000 1.173 36 N CA -0.009 53.026 53.050 -0.024 0.000 0.967 36 N CB 0.612 39.093 38.487 -0.011 0.000 1.109 36 N HN 0.308 nan 8.380 nan 0.000 0.453 37 I N 1.428 121.989 120.570 -0.014 0.000 2.813 37 I HA -0.063 4.104 4.170 -0.004 0.000 0.287 37 I C 0.802 176.993 176.117 0.123 0.000 1.196 37 I CA -0.115 61.221 61.300 0.060 0.000 1.421 37 I CB -0.102 37.922 38.000 0.041 0.000 1.365 37 I HN 0.587 nan 8.210 nan 0.000 0.591 38 E N 2.587 122.920 120.200 0.221 0.000 2.222 38 E HA 0.532 4.880 4.350 -0.004 0.000 0.267 38 E C -0.158 176.484 176.600 0.069 0.000 0.884 38 E CA -0.753 55.713 56.400 0.111 0.000 0.764 38 E CB 1.436 31.186 29.700 0.083 0.000 1.169 38 E HN 0.740 nan 8.360 nan 0.000 0.413 42 V N 1.904 121.682 119.914 -0.225 0.000 2.343 42 V HA -0.119 3.999 4.120 -0.004 0.000 0.247 42 V C 2.673 178.717 176.094 -0.083 0.000 1.051 42 V CA 2.510 64.745 62.300 -0.110 0.000 1.036 42 V CB -0.829 30.989 31.823 -0.009 0.000 0.654 42 V HN 0.580 nan 8.190 nan 0.000 0.451 43 A N -0.277 122.497 122.820 -0.077 0.000 1.902 43 A HA -0.277 4.041 4.320 -0.004 0.000 0.217 43 A C 2.312 179.864 177.584 -0.054 0.000 1.181 43 A CA 1.977 53.980 52.037 -0.057 0.000 0.623 43 A CB -0.528 18.440 19.000 -0.053 0.000 0.818 43 A HN 0.631 nan 8.150 nan 0.000 0.443 44 E N -0.077 120.079 120.200 -0.073 0.000 2.058 44 E HA -0.205 4.143 4.350 -0.004 0.000 0.194 44 E C 1.883 178.445 176.600 -0.063 0.000 0.997 44 E CA 1.567 57.927 56.400 -0.068 0.000 0.801 44 E CB -0.251 29.395 29.700 -0.089 0.000 0.746 44 E HN 0.675 nan 8.360 nan 0.000 0.450 45 I N 0.869 121.392 120.570 -0.078 0.000 2.226 45 I HA -0.263 3.905 4.170 -0.004 0.000 0.245 45 I C 2.251 178.350 176.117 -0.031 0.000 1.100 45 I CA 0.551 61.819 61.300 -0.053 0.000 1.374 45 I CB -0.189 37.778 38.000 -0.054 0.000 1.057 45 I HN 0.225 nan 8.210 nan 0.000 0.413 46 I N 0.324 120.877 120.570 -0.029 0.000 2.353 46 I HA -0.179 3.989 4.170 -0.004 0.000 0.248 46 I C 2.617 178.728 176.117 -0.009 0.000 1.119 46 I CA 1.312 62.604 61.300 -0.014 0.000 1.417 46 I CB -1.298 36.692 38.000 -0.016 0.000 1.078 46 I HN 0.123 nan 8.210 nan 0.000 0.421 47 S N 0.592 116.282 115.700 -0.016 0.000 2.419 47 S HA -0.109 4.359 4.470 -0.004 0.000 0.235 47 S C 1.919 176.510 174.600 -0.016 0.000 1.019 47 S CA 1.190 59.383 58.200 -0.010 0.000 0.982 47 S CB -0.155 63.037 63.200 -0.013 0.000 0.789 47 S HN 0.391 nan 8.310 nan 0.000 0.490 48 S N 0.784 116.469 115.700 -0.026 0.000 2.605 48 S HA 0.099 4.567 4.470 -0.004 0.000 0.217 48 S C 0.120 174.704 174.600 -0.027 0.000 0.958 48 S CA -0.142 58.035 58.200 -0.039 0.000 0.919 48 S CB 0.030 63.202 63.200 -0.048 0.000 0.780 48 S HN 0.360 nan 8.310 nan 0.000 0.507 49 D N 1.671 122.069 120.400 -0.003 0.000 2.427 49 D HA 0.272 4.910 4.640 -0.004 0.000 0.226 49 D C -2.085 174.237 176.300 0.038 0.000 1.076 49 D CA -2.259 51.752 54.000 0.018 0.000 0.849 49 D CB 1.705 42.517 40.800 0.021 0.000 1.052 49 D HN -0.036 nan 8.370 nan 0.000 0.515 50 P HA -0.045 nan 4.420 nan 0.000 0.218 50 P C 0.559 177.920 177.300 0.101 0.000 1.149 50 P CA 0.600 63.748 63.100 0.080 0.000 0.817 50 P CB 0.354 32.113 31.700 0.099 0.000 0.785 54 A N 1.962 124.922 122.820 0.234 0.000 1.855 54 A HA -0.013 4.305 4.320 -0.004 0.000 0.215 54 A C 2.109 179.894 177.584 0.335 0.000 1.191 54 A CA 1.493 53.772 52.037 0.403 0.000 0.613 54 A CB -0.357 18.876 19.000 0.388 0.000 0.829 54 A HN 0.234 nan 8.150 nan 0.000 0.442 55 K N -0.213 120.271 120.400 0.141 0.000 2.097 55 K HA 0.020 4.338 4.320 -0.004 0.000 0.205 55 K C 1.892 178.470 176.600 -0.036 0.000 1.050 55 K CA 1.049 57.325 56.287 -0.018 0.000 0.938 55 K CB -0.521 31.952 32.500 -0.045 0.000 0.718 55 K HN 0.554 nan 8.250 nan 0.000 0.442 56 L N 0.362 121.585 121.223 0.000 0.000 2.179 56 L HA -0.068 4.270 4.340 -0.004 0.000 0.208 56 L C 2.357 179.186 176.870 -0.069 0.000 1.096 56 L CA 0.552 55.372 54.840 -0.034 0.000 0.779 56 L CB -0.309 41.733 42.059 -0.029 0.000 0.922 56 L HN 0.066 nan 8.230 nan 0.000 0.443 57 L N -0.438 120.746 121.223 -0.065 0.000 2.156 57 L HA -0.194 4.144 4.340 -0.004 0.000 0.208 57 L C 2.709 179.374 176.870 -0.341 0.000 1.095 57 L CA 0.979 55.657 54.840 -0.269 0.000 0.770 57 L CB -0.334 41.470 42.059 -0.425 0.000 0.914 57 L HN 0.380 nan 8.230 nan 0.000 0.439 58 Q N 0.331 120.092 119.800 -0.066 0.000 2.020 58 Q HA -0.270 4.068 4.340 -0.004 0.000 0.202 58 Q C 2.309 178.249 176.000 -0.100 0.000 0.982 58 Q CA 1.851 57.638 55.803 -0.027 0.000 0.838 58 Q CB -0.177 28.383 28.738 -0.298 0.000 0.899 58 Q HN 0.372 nan 8.270 nan 0.000 0.423 59 L N 0.906 122.073 121.223 -0.093 0.000 2.042 59 L HA -0.124 4.214 4.340 -0.004 0.000 0.210 59 L C 2.253 179.199 176.870 0.126 0.000 1.076 59 L CA 2.404 57.245 54.840 0.001 0.000 0.749 59 L CB -0.923 41.143 42.059 0.013 0.000 0.893 59 L HN 0.302 nan 8.230 nan 0.000 0.432 60 A N -0.928 121.900 122.820 0.013 0.000 2.015 60 A HA -0.140 4.178 4.320 -0.004 0.000 0.219 60 A C 1.871 179.492 177.584 0.061 0.000 1.163 60 A CA 1.577 53.605 52.037 -0.016 0.000 0.646 60 A CB -0.635 18.276 19.000 -0.150 0.000 0.806 60 A HN 0.650 nan 8.150 nan 0.000 0.448 61 N N 0.637 119.333 118.700 -0.006 0.000 2.314 61 N HA 0.015 4.753 4.740 -0.004 0.000 0.200 61 N C 0.245 175.802 175.510 0.079 0.000 1.135 61 N CA 0.622 53.681 53.050 0.015 0.000 0.835 61 N CB 0.167 38.593 38.487 -0.100 0.000 0.989 61 N HN 0.564 nan 8.380 nan 0.000 0.478 62 S N 0.664 116.439 115.700 0.125 0.000 2.580 62 S HA 0.266 4.734 4.470 -0.004 0.000 0.274 62 S C -1.643 173.018 174.600 0.100 0.000 1.329 62 S CA -1.011 57.244 58.200 0.091 0.000 1.036 62 S CB 1.726 64.963 63.200 0.061 0.000 0.919 62 S HN -0.127 nan 8.310 nan 0.000 0.515 63 P HA -0.124 nan 4.420 nan 0.000 0.219 63 P C 1.084 178.370 177.300 -0.024 0.000 1.146 63 P CA 0.927 64.033 63.100 0.009 0.000 0.808 63 P CB -0.226 31.473 31.700 -0.002 0.000 0.779 64 Y N -0.630 119.557 120.300 -0.188 0.000 2.181 64 Y HA -0.267 4.280 4.550 -0.004 0.000 0.284 64 Y C 1.532 177.188 175.900 -0.407 0.000 1.179 64 Y CA 1.816 59.704 58.100 -0.353 0.000 1.179 64 Y CB -0.702 37.432 38.460 -0.542 0.000 0.973 64 Y HN -0.001 nan 8.280 nan 0.000 0.519 65 Y N -1.202 119.113 120.300 0.025 0.000 2.458 65 Y HA 0.307 4.855 4.550 -0.004 0.000 0.254 65 Y C 1.910 177.759 175.900 -0.085 0.000 1.120 65 Y CA 0.109 58.216 58.100 0.012 0.000 1.282 65 Y CB 0.012 38.588 38.460 0.193 0.000 1.109 65 Y HN 0.090 nan 8.280 nan 0.000 0.526 66 G N 0.331 109.110 108.800 -0.036 0.000 2.198 66 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.260 66 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.260 66 G C -0.017 174.556 174.900 -0.546 0.000 1.025 66 G CA 0.441 45.382 45.100 -0.265 0.000 0.769 66 G HN 0.377 nan 8.290 nan 0.000 0.507 67 F N 0.787 120.763 119.950 0.043 0.000 2.841 67 F HA 0.291 4.816 4.527 -0.004 0.000 0.358 67 F C 1.198 176.998 175.800 0.000 0.000 1.261 67 F CA -0.409 57.596 58.000 0.009 0.000 1.233 67 F CB 0.468 39.461 39.000 -0.011 0.000 1.008 67 F HN 0.011 nan 8.300 nan 0.000 0.507 68 T N 1.847 116.458 114.554 0.095 0.000 2.866 68 T HA 0.036 4.384 4.350 -0.004 0.000 0.293 68 T C 0.984 175.713 174.700 0.049 0.000 1.005 68 T CA 0.311 62.448 62.100 0.062 0.000 1.162 68 T CB 0.107 68.989 68.868 0.024 0.000 0.968 68 T HN 0.495 nan 8.240 nan 0.000 0.530 69 R N 1.305 121.826 120.500 0.035 0.000 3.989 69 R HA -0.204 4.134 4.340 -0.004 0.000 0.377 69 R C 0.663 176.981 176.300 0.031 0.000 1.158 69 R CA 1.414 57.532 56.100 0.028 0.000 1.035 69 R CB -1.542 28.774 30.300 0.027 0.000 1.557 69 R HN 0.714 nan 8.270 nan 0.000 0.551 70 E N 0.007 120.234 120.200 0.044 0.000 2.490 70 E HA 0.182 4.530 4.350 -0.004 0.000 0.209 70 E C 0.136 176.727 176.600 -0.015 0.000 0.971 70 E CA -0.046 56.382 56.400 0.046 0.000 0.988 70 E CB 0.559 30.338 29.700 0.132 0.000 1.029 70 E HN 0.140 nan 8.360 nan 0.000 0.496 71 I N 1.943 122.478 120.570 -0.059 0.000 2.304 71 I HA 0.092 4.260 4.170 -0.004 0.000 0.291 71 I C 0.936 176.961 176.117 -0.154 0.000 1.018 71 I CA 0.248 61.471 61.300 -0.128 0.000 1.260 71 I CB 1.094 38.999 38.000 -0.159 0.000 1.390 71 I HN 0.013 nan 8.210 nan 0.000 0.475 72 T N -0.089 114.398 114.554 -0.111 0.000 2.986 72 T HA 0.110 4.458 4.350 -0.004 0.000 0.264 72 T C 0.655 175.326 174.700 -0.048 0.000 0.964 72 T CA -0.058 62.000 62.100 -0.070 0.000 0.895 72 T CB 0.296 69.156 68.868 -0.014 0.000 1.163 72 T HN 0.584 nan 8.240 nan 0.000 0.517 73 T N -0.585 113.924 114.554 -0.075 0.000 2.924 73 T HA 0.640 4.988 4.350 -0.004 0.000 0.291 73 T C 0.889 175.538 174.700 -0.086 0.000 1.045 73 T CA -0.991 61.075 62.100 -0.057 0.000 1.015 73 T CB 1.286 70.114 68.868 -0.068 0.000 1.103 73 T HN -0.161 nan 8.240 nan 0.000 0.496 74 I N 1.632 122.166 120.570 -0.059 0.000 2.315 74 I HA -0.094 4.073 4.170 -0.004 0.000 0.248 74 I C 2.207 178.260 176.117 -0.106 0.000 1.117 74 I CA 0.981 62.240 61.300 -0.068 0.000 1.404 74 I CB -1.523 36.456 38.000 -0.033 0.000 1.071 74 I HN 0.671 nan 8.210 nan 0.000 0.419 75 N N 0.991 119.605 118.700 -0.145 0.000 2.104 75 N HA -0.200 4.538 4.740 -0.004 0.000 0.190 75 N C 1.850 177.253 175.510 -0.179 0.000 1.024 75 N CA 1.181 54.123 53.050 -0.180 0.000 0.853 75 N CB -0.312 38.006 38.487 -0.281 0.000 1.008 75 N HN 0.471 nan 8.380 nan 0.000 0.424 76 Q N 0.048 119.735 119.800 -0.189 0.000 2.096 76 Q HA -0.076 4.262 4.340 -0.004 0.000 0.204 76 Q C 2.056 177.931 176.000 -0.209 0.000 0.982 76 Q CA 1.078 56.757 55.803 -0.205 0.000 0.850 76 Q CB -0.076 28.543 28.738 -0.200 0.000 0.901 76 Q HN 0.145 nan 8.270 nan 0.000 0.422 77 V N 0.957 120.766 119.914 -0.176 0.000 2.287 77 V HA -0.286 3.832 4.120 -0.004 0.000 0.248 77 V C 2.103 178.100 176.094 -0.162 0.000 1.053 77 V CA 1.756 63.955 62.300 -0.169 0.000 1.027 77 V CB -0.424 31.323 31.823 -0.127 0.000 0.646 77 V HN 0.353 nan 8.190 nan 0.000 0.447 78 I N -0.486 120.004 120.570 -0.134 0.000 2.202 78 I HA -0.217 3.951 4.170 -0.004 0.000 0.242 78 I C 2.545 178.585 176.117 -0.128 0.000 1.091 78 I CA 1.757 62.990 61.300 -0.112 0.000 1.368 78 I CB -0.693 37.255 38.000 -0.087 0.000 1.058 78 I HN 0.286 nan 8.210 nan 0.000 0.410 79 T N 1.188 115.652 114.554 -0.150 0.000 2.699 79 T HA -0.204 4.144 4.350 -0.004 0.000 0.268 79 T C 1.796 176.382 174.700 -0.190 0.000 1.036 79 T CA 1.594 63.599 62.100 -0.159 0.000 1.147 79 T CB -0.255 68.505 68.868 -0.180 0.000 0.862 79 T HN 0.164 nan 8.240 nan 0.000 0.446 80 L N 0.303 121.376 121.223 -0.250 0.000 2.084 80 L HA 0.243 4.581 4.340 -0.004 0.000 0.202 80 L C 2.085 178.746 176.870 -0.348 0.000 1.074 80 L CA 1.482 56.126 54.840 -0.326 0.000 0.757 80 L CB -0.461 41.350 42.059 -0.413 0.000 0.918 80 L HN 0.217 nan 8.230 nan 0.000 0.444 81 L N -0.485 120.553 121.223 -0.308 0.000 2.240 81 L HA 0.238 4.576 4.340 -0.004 0.000 0.211 81 L C 1.070 177.876 176.870 -0.107 0.000 1.106 81 L CA 0.419 55.117 54.840 -0.236 0.000 0.793 81 L CB -1.077 40.884 42.059 -0.163 0.000 0.927 81 L HN 0.492 nan 8.230 nan 0.000 0.446 82 G N -0.702 108.041 108.800 -0.096 0.000 2.755 82 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.686 82 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.686 82 G C 0.263 175.144 174.900 -0.032 0.000 1.427 82 G CA -0.403 44.667 45.100 -0.051 0.000 0.873 82 G HN -0.171 nan 8.290 nan 0.000 0.580 83 V N 2.169 122.074 119.914 -0.016 0.000 2.515 83 V HA -0.008 4.110 4.120 -0.004 0.000 0.250 83 V C 3.133 179.231 176.094 0.007 0.000 1.058 83 V CA 3.181 65.482 62.300 0.002 0.000 1.064 83 V CB -1.036 30.800 31.823 0.022 0.000 0.675 83 V HN 1.480 nan 8.190 nan 0.000 0.461 84 G N 0.378 109.181 108.800 0.005 0.000 2.491 84 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.218 84 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.218 84 G C 1.460 176.366 174.900 0.009 0.000 1.180 84 G CA 1.072 46.177 45.100 0.008 0.000 0.774 84 G HN 0.503 nan 8.290 nan 0.000 0.562 85 N N 0.512 119.218 118.700 0.010 0.000 2.166 85 N HA -0.016 4.722 4.740 -0.004 0.000 0.186 85 N C 2.268 177.779 175.510 0.002 0.000 1.019 85 N CA 0.688 53.745 53.050 0.011 0.000 0.856 85 N CB -0.200 38.301 38.487 0.023 0.000 0.993 85 N HN 0.364 nan 8.380 nan 0.000 0.426 86 I N 0.716 121.284 120.570 -0.003 0.000 2.202 86 I HA -0.209 3.958 4.170 -0.004 0.000 0.242 86 I C 1.989 178.109 176.117 0.006 0.000 1.091 86 I CA 0.781 62.079 61.300 -0.004 0.000 1.368 86 I CB -0.194 37.801 38.000 -0.009 0.000 1.058 86 I HN 0.033 nan 8.210 nan 0.000 0.410 87 I N 1.094 121.672 120.570 0.013 0.000 2.127 87 I HA -0.344 3.824 4.170 -0.004 0.000 0.241 87 I C 2.228 178.351 176.117 0.010 0.000 1.075 87 I CA 1.519 62.829 61.300 0.018 0.000 1.334 87 I CB -0.566 37.446 38.000 0.019 0.000 1.040 87 I HN 0.307 nan 8.210 nan 0.000 0.405 88 N N 0.905 119.609 118.700 0.006 0.000 2.149 88 N HA -0.153 4.585 4.740 -0.004 0.000 0.188 88 N C 1.853 177.362 175.510 -0.002 0.000 1.019 88 N CA 1.459 54.510 53.050 0.002 0.000 0.857 88 N CB -0.422 38.066 38.487 0.000 0.000 0.997 88 N HN 0.365 nan 8.380 nan 0.000 0.426 89 I N 0.483 121.050 120.570 -0.004 0.000 2.252 89 I HA -0.140 4.028 4.170 -0.004 0.000 0.245 89 I C 0.986 177.100 176.117 -0.004 0.000 1.102 89 I CA 0.439 61.733 61.300 -0.010 0.000 1.385 89 I CB -0.153 37.837 38.000 -0.017 0.000 1.064 89 I HN -0.148 nan 8.210 nan 0.000 0.414 93 D N 1.018 121.425 120.400 0.012 0.000 2.386 93 D HA 0.480 5.118 4.640 -0.004 0.000 0.247 93 D C -0.435 175.877 176.300 0.020 0.000 1.336 93 D CA 0.244 54.256 54.000 0.019 0.000 0.976 93 D CB 1.099 41.910 40.800 0.019 0.000 1.257 93 D HN 0.631 nan 8.370 nan 0.000 0.570 94 S N 3.591 119.307 115.700 0.025 0.000 2.423 94 S HA 0.206 4.674 4.470 -0.004 0.000 0.302 94 S C 1.924 176.545 174.600 0.034 0.000 1.143 94 S CA -0.674 57.543 58.200 0.029 0.000 1.080 94 S CB 0.326 63.547 63.200 0.035 0.000 1.081 94 S HN 0.528 nan 8.310 nan 0.000 0.522 95 I N 1.727 122.313 120.570 0.028 0.000 2.315 95 I HA -0.223 3.945 4.170 -0.004 0.000 0.251 95 I C 2.436 178.572 176.117 0.032 0.000 1.125 95 I CA 1.372 62.689 61.300 0.028 0.000 1.392 95 I CB -0.178 37.835 38.000 0.022 0.000 1.065 95 I HN 0.564 nan 8.210 nan 0.000 0.424 96 R N -0.169 120.352 120.500 0.034 0.000 2.397 96 R HA 0.084 4.422 4.340 -0.004 0.000 0.241 96 R C 0.214 176.542 176.300 0.048 0.000 0.914 96 R CA -0.219 55.903 56.100 0.036 0.000 1.071 96 R CB 0.001 30.320 30.300 0.031 0.000 1.116 96 R HN 0.203 nan 8.270 nan 0.000 0.524 97 D N 1.871 122.306 120.400 0.058 0.000 2.458 97 D HA -0.080 4.558 4.640 -0.004 0.000 0.243 97 D C 0.520 176.875 176.300 0.092 0.000 1.146 97 D CA 0.242 54.292 54.000 0.082 0.000 0.877 97 D CB 0.625 41.481 40.800 0.093 0.000 1.176 97 D HN 0.149 nan 8.370 nan 0.000 0.461 98 N N 4.373 123.133 118.700 0.100 0.000 2.282 98 N HA -0.001 4.737 4.740 -0.004 0.000 0.240 98 N C -0.490 175.072 175.510 0.087 0.000 1.182 98 N CA -0.635 52.460 53.050 0.075 0.000 0.874 98 N CB -0.509 37.997 38.487 0.032 0.000 1.126 98 N HN 0.299 nan 8.380 nan 0.000 0.516 99 F N 2.680 122.650 119.950 0.034 0.000 2.612 99 F HA 0.048 4.573 4.527 -0.004 0.000 0.389 99 F C 0.329 176.147 175.800 0.030 0.000 1.055 99 F CA 0.286 58.311 58.000 0.042 0.000 1.232 99 F CB 0.579 39.618 39.000 0.065 0.000 1.044 99 F HN -0.151 nan 8.300 nan 0.000 0.560 100 K N 8.286 128.430 120.400 -0.426 0.000 2.213 100 K HA 0.370 4.688 4.320 -0.004 0.000 0.270 100 K C -0.569 175.902 176.600 -0.215 0.000 1.002 100 K CA -0.423 55.732 56.287 -0.220 0.000 0.868 100 K CB 1.658 34.020 32.500 -0.229 0.000 1.093 100 K HN 0.592 nan 8.250 nan 0.000 0.454 101 I N 2.788 123.391 120.570 0.055 0.000 2.282 101 I HA 0.109 4.277 4.170 -0.004 0.000 0.290 101 I C -0.246 175.893 176.117 0.036 0.000 1.090 101 I CA -0.079 61.299 61.300 0.129 0.000 1.231 101 I CB 0.403 38.531 38.000 0.212 0.000 1.434 101 I HN 0.399 nan 8.210 nan 0.000 0.487 102 D N 5.426 125.809 120.400 -0.029 0.000 2.369 102 D HA 0.093 4.731 4.640 -0.004 0.000 0.212 102 D C -0.020 176.227 176.300 -0.090 0.000 1.326 102 D CA -0.419 53.550 54.000 -0.052 0.000 0.933 102 D CB 1.779 42.540 40.800 -0.064 0.000 1.516 102 D HN 0.217 nan 8.370 nan 0.000 0.557 103 V N 1.911 121.747 119.914 -0.129 0.000 3.342 103 V HA 0.186 4.304 4.120 -0.004 0.000 0.322 103 V C 1.668 177.745 176.094 -0.029 0.000 1.370 103 V CA 0.661 62.858 62.300 -0.173 0.000 1.170 103 V CB -0.429 31.067 31.823 -0.544 0.000 1.101 103 V HN 0.461 nan 8.190 nan 0.000 0.442 104 S N 1.114 116.808 115.700 -0.011 0.000 2.419 104 S HA -0.015 4.453 4.470 -0.004 0.000 0.233 104 S C -0.169 174.468 174.600 0.062 0.000 1.016 104 S CA 1.264 59.477 58.200 0.023 0.000 0.974 104 S CB -1.633 61.568 63.200 0.002 0.000 0.786 104 S HN 0.595 nan 8.310 nan 0.000 0.492 105 P HA -0.038 nan 4.420 nan 0.000 0.222 105 P C 0.411 177.805 177.300 0.156 0.000 1.147 105 P CA 0.932 64.070 63.100 0.063 0.000 0.790 105 P CB -0.275 31.384 31.700 -0.068 0.000 0.780 106 Y N -0.962 119.432 120.300 0.156 0.000 2.471 106 Y HA 0.326 4.874 4.550 -0.003 0.000 0.286 106 Y C 1.768 177.825 175.900 0.261 0.000 1.188 106 Y CA 0.535 58.805 58.100 0.283 0.000 1.286 106 Y CB -0.732 37.878 38.460 0.249 0.000 1.072 106 Y HN -0.008 nan 8.280 nan 0.000 0.517 107 G N 0.671 109.607 108.800 0.227 0.000 2.176 107 G HA2 -0.274 3.683 3.960 -0.004 0.000 0.252 107 G HA3 -0.274 3.683 3.960 -0.004 0.000 0.252 107 G C -0.229 174.730 174.900 0.098 0.000 1.024 107 G CA 0.118 45.307 45.100 0.149 0.000 0.755 107 G HN 0.289 nan 8.290 nan 0.000 0.507 108 L N -0.179 121.081 121.223 0.061 0.000 2.334 108 L HA 0.470 4.808 4.340 -0.004 0.000 0.273 108 L C 0.481 177.354 176.870 0.005 0.000 1.013 108 L CA -1.178 53.653 54.840 -0.014 0.000 0.816 108 L CB 1.587 43.585 42.059 -0.101 0.000 1.278 108 L HN 0.184 nan 8.230 nan 0.000 0.431 109 N N 0.736 119.451 118.700 0.025 0.000 2.411 109 N HA 0.052 4.790 4.740 -0.004 0.000 0.259 109 N C 0.529 176.086 175.510 0.078 0.000 1.103 109 N CA -0.036 53.039 53.050 0.043 0.000 0.954 109 N CB 1.571 40.085 38.487 0.045 0.000 1.085 109 N HN 0.592 nan 8.380 nan 0.000 0.485 110 T N 2.462 117.054 114.554 0.063 0.000 2.746 110 T HA -0.168 4.180 4.350 -0.004 0.000 0.267 110 T C 1.881 176.683 174.700 0.170 0.000 1.039 110 T CA 1.438 63.600 62.100 0.104 0.000 1.142 110 T CB 0.001 68.904 68.868 0.059 0.000 0.866 110 T HN 0.500 nan 8.240 nan 0.000 0.444 111 Q N 0.969 120.835 119.800 0.109 0.000 2.061 111 Q HA -0.122 4.216 4.340 -0.004 0.000 0.204 111 Q C 2.412 178.467 176.000 0.092 0.000 0.984 111 Q CA 1.540 57.398 55.803 0.091 0.000 0.846 111 Q CB -0.811 27.964 28.738 0.060 0.000 0.902 111 Q HN 0.690 nan 8.270 nan 0.000 0.421 112 N N -0.232 118.525 118.700 0.095 0.000 2.120 112 N HA -0.105 4.633 4.740 -0.004 0.000 0.188 112 N C 1.321 176.895 175.510 0.107 0.000 1.024 112 N CA 1.443 54.543 53.050 0.083 0.000 0.852 112 N CB -0.375 38.156 38.487 0.072 0.000 1.003 112 N HN 0.419 nan 8.380 nan 0.000 0.424 113 F N 0.828 120.777 119.950 -0.002 0.000 2.126 113 F HA -0.061 4.464 4.527 -0.003 0.000 0.299 113 F C 1.730 177.533 175.800 0.005 0.000 1.096 113 F CA 1.277 59.273 58.000 -0.007 0.000 1.255 113 F CB -0.266 38.721 39.000 -0.022 0.000 0.997 113 F HN 0.051 nan 8.300 nan 0.000 0.479 114 L N 0.294 121.524 121.223 0.011 0.000 2.056 114 L HA -0.186 4.152 4.340 -0.004 0.000 0.207 114 L C 2.634 179.437 176.870 -0.112 0.000 1.078 114 L CA 1.558 56.341 54.840 -0.096 0.000 0.749 114 L CB -0.844 41.257 42.059 0.069 0.000 0.901 114 L HN 0.126 nan 8.230 nan 0.000 0.433 115 K N 0.163 120.537 120.400 -0.044 0.000 2.032 115 K HA -0.190 4.127 4.320 -0.004 0.000 0.209 115 K C 1.957 178.519 176.600 -0.063 0.000 1.048 115 K CA 2.078 58.344 56.287 -0.035 0.000 0.927 115 K CB -0.109 32.393 32.500 0.003 0.000 0.712 115 K HN 0.235 nan 8.250 nan 0.000 0.441 116 T N 0.689 115.197 114.554 -0.076 0.000 2.833 116 T HA -0.150 4.198 4.350 -0.004 0.000 0.269 116 T C 2.082 176.685 174.700 -0.160 0.000 1.054 116 T CA 1.262 63.327 62.100 -0.058 0.000 1.135 116 T CB -0.478 68.383 68.868 -0.010 0.000 0.869 116 T HN 0.348 nan 8.240 nan 0.000 0.466 117 C N 2.070 121.193 119.300 -0.294 0.000 2.413 117 C HA -0.089 4.369 4.460 -0.004 0.000 0.276 117 C C 2.822 177.686 174.990 -0.210 0.000 1.248 117 C CA 0.619 59.454 59.018 -0.305 0.000 1.742 117 C CB -1.271 26.242 27.740 -0.378 0.000 2.017 117 C HN 0.665 nan 8.230 nan 0.000 0.481 118 N N 0.679 119.287 118.700 -0.154 0.000 2.188 118 N HA -0.135 4.603 4.740 -0.004 0.000 0.184 118 N C 1.615 177.055 175.510 -0.118 0.000 1.018 118 N CA 1.241 54.225 53.050 -0.110 0.000 0.858 118 N CB -0.195 38.252 38.487 -0.067 0.000 0.989 118 N HN 0.617 nan 8.380 nan 0.000 0.426 119 E N 0.568 120.697 120.200 -0.119 0.000 2.110 119 E HA -0.200 4.148 4.350 -0.004 0.000 0.193 119 E C 1.791 178.159 176.600 -0.387 0.000 0.988 119 E CA 0.955 57.287 56.400 -0.114 0.000 0.804 119 E CB -0.053 29.665 29.700 0.029 0.000 0.745 119 E HN 0.496 nan 8.360 nan 0.000 0.458 120 E N 0.687 120.489 120.200 -0.665 0.000 2.031 120 E HA -0.206 4.142 4.350 -0.004 0.000 0.193 120 E C 2.087 178.456 176.600 -0.385 0.000 0.994 120 E CA 1.026 56.820 56.400 -1.011 0.000 0.800 120 E CB -0.091 29.199 29.700 -0.683 0.000 0.752 120 E HN 0.219 nan 8.360 nan 0.000 0.447 121 A N 0.288 122.971 122.820 -0.227 0.000 1.892 121 A HA -0.228 4.089 4.320 -0.004 0.000 0.218 121 A C 2.429 179.963 177.584 -0.083 0.000 1.188 121 A CA 2.323 54.290 52.037 -0.117 0.000 0.631 121 A CB -1.190 17.756 19.000 -0.089 0.000 0.822 121 A HN 0.382 nan 8.150 nan 0.000 0.447 122 T N -0.827 113.682 114.554 -0.074 0.000 2.746 122 T HA -0.127 4.221 4.350 -0.004 0.000 0.267 122 T C 1.602 176.328 174.700 0.044 0.000 1.039 122 T CA 1.562 63.653 62.100 -0.016 0.000 1.142 122 T CB -0.389 68.480 68.868 0.002 0.000 0.866 122 T HN 0.522 nan 8.240 nan 0.000 0.444 123 F N 1.846 121.734 119.950 -0.104 0.000 2.102 123 F HA -0.019 4.506 4.527 -0.004 0.000 0.298 123 F C 1.898 177.762 175.800 0.107 0.000 1.105 123 F CA 0.714 58.716 58.000 0.004 0.000 1.239 123 F CB -0.690 38.301 39.000 -0.016 0.000 0.991 123 F HN 0.091 nan 8.300 nan 0.000 0.474 124 I N 0.617 121.060 120.570 -0.212 0.000 2.163 124 I HA -0.352 3.816 4.170 -0.004 0.000 0.243 124 I C 2.741 178.746 176.117 -0.188 0.000 1.085 124 I CA 1.527 62.693 61.300 -0.223 0.000 1.347 124 I CB -1.037 36.924 38.000 -0.065 0.000 1.044 124 I HN 0.275 nan 8.210 nan 0.000 0.408 125 A N 0.682 123.423 122.820 -0.132 0.000 1.898 125 A HA -0.206 4.111 4.320 -0.004 0.000 0.216 125 A C 2.074 179.604 177.584 -0.090 0.000 1.181 125 A CA 1.918 53.880 52.037 -0.126 0.000 0.620 125 A CB -0.682 18.266 19.000 -0.087 0.000 0.819 125 A HN 0.399 nan 8.150 nan 0.000 0.442 126 N N -1.111 117.567 118.700 -0.036 0.000 2.069 126 N HA -0.197 4.541 4.740 -0.004 0.000 0.191 126 N C 1.371 176.912 175.510 0.053 0.000 1.031 126 N CA 1.614 54.680 53.050 0.027 0.000 0.852 126 N CB -0.568 37.984 38.487 0.108 0.000 1.018 126 N HN 0.772 nan 8.380 nan 0.000 0.423 127 W N 1.220 122.350 121.300 -0.283 0.000 2.354 127 W HA 0.017 4.675 4.660 -0.004 0.000 0.315 127 W C 1.449 177.861 176.519 -0.178 0.000 1.206 127 W CA 1.197 58.364 57.345 -0.297 0.000 1.290 127 W CB -0.507 28.527 29.460 -0.709 0.000 1.152 127 W HN 0.014 nan 8.180 nan 0.000 0.489 128 L N 0.374 121.421 121.223 -0.293 0.000 2.817 128 L HA 0.106 4.444 4.340 -0.004 0.000 0.248 128 L C 1.712 178.413 176.870 -0.282 0.000 1.133 128 L CA -0.102 54.464 54.840 -0.456 0.000 0.935 128 L CB -0.509 41.156 42.059 -0.658 0.000 1.266 128 L HN -0.174 nan 8.230 nan 0.000 0.535 129 N N 0.763 119.337 118.700 -0.210 0.000 2.205 129 N HA -0.185 4.553 4.740 -0.004 0.000 0.186 129 N C 1.251 176.681 175.510 -0.134 0.000 1.015 129 N CA 1.486 54.421 53.050 -0.190 0.000 0.862 129 N CB 0.023 38.428 38.487 -0.136 0.000 0.986 129 N HN 0.289 nan 8.380 nan 0.000 0.429 130 D N -0.191 120.148 120.400 -0.102 0.000 2.144 130 D HA -0.078 4.560 4.640 -0.004 0.000 0.207 130 D C 1.735 177.985 176.300 -0.084 0.000 0.970 130 D CA 0.556 54.514 54.000 -0.070 0.000 0.853 130 D CB -0.407 40.371 40.800 -0.037 0.000 1.007 130 D HN 0.378 nan 8.370 nan 0.000 0.469 131 E N 0.110 120.246 120.200 -0.107 0.000 2.058 131 E HA -0.175 4.173 4.350 -0.004 0.000 0.194 131 E C -0.149 176.371 176.600 -0.133 0.000 0.997 131 E CA 1.133 57.466 56.400 -0.112 0.000 0.801 131 E CB 0.352 29.967 29.700 -0.142 0.000 0.746 131 E HN -0.051 nan 8.360 nan 0.000 0.450 132 D N -0.934 119.358 120.400 -0.181 0.000 2.445 132 D HA 0.079 4.717 4.640 -0.004 0.000 0.236 132 D C -0.096 176.092 176.300 -0.186 0.000 1.315 132 D CA -0.204 53.696 54.000 -0.166 0.000 0.924 132 D CB 0.540 41.234 40.800 -0.177 0.000 1.447 132 D HN -0.012 nan 8.370 nan 0.000 0.532 133 K N 1.597 121.907 120.400 -0.150 0.000 2.057 133 K HA -0.108 4.210 4.320 -0.004 0.000 0.207 133 K C 1.509 178.012 176.600 -0.162 0.000 1.049 133 K CA 0.885 57.057 56.287 -0.191 0.000 0.931 133 K CB 0.356 32.807 32.500 -0.081 0.000 0.714 133 K HN 0.168 nan 8.250 nan 0.000 0.440 134 K N 0.427 120.807 120.400 -0.034 0.000 2.057 134 K HA -0.160 4.158 4.320 -0.004 0.000 0.207 134 K C 2.081 178.673 176.600 -0.014 0.000 1.049 134 K CA 1.101 57.408 56.287 0.033 0.000 0.931 134 K CB -0.123 32.383 32.500 0.011 0.000 0.714 134 K HN 0.060 nan 8.250 nan 0.000 0.440 135 L N 0.936 122.113 121.223 -0.076 0.000 2.093 135 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 135 L C 2.265 179.060 176.870 -0.124 0.000 1.085 135 L CA 1.847 56.639 54.840 -0.080 0.000 0.755 135 L CB -0.612 41.391 42.059 -0.093 0.000 0.904 135 L HN 0.194 nan 8.230 nan 0.000 0.435 136 S N -1.736 113.827 115.700 -0.228 0.000 2.368 136 S HA -0.254 4.214 4.470 -0.004 0.000 0.225 136 S C 2.053 176.527 174.600 -0.210 0.000 1.030 136 S CA 1.272 59.307 58.200 -0.274 0.000 0.999 136 S CB -0.932 62.044 63.200 -0.373 0.000 0.844 136 S HN 0.580 nan 8.310 nan 0.000 0.459 137 H N 0.952 119.984 119.070 -0.064 0.000 2.421 137 H HA 0.082 4.636 4.556 -0.004 0.000 0.298 137 H C 2.176 177.484 175.328 -0.034 0.000 1.087 137 H CA 1.480 57.498 56.048 -0.050 0.000 1.330 137 H CB -0.529 29.201 29.762 -0.055 0.000 1.388 137 H HN 0.436 nan 8.280 nan 0.000 0.526 138 L N 0.335 121.604 121.223 0.077 0.000 2.109 138 L HA -0.043 4.295 4.340 -0.004 0.000 0.207 138 L C 2.198 179.098 176.870 0.051 0.000 1.086 138 L CA 1.044 55.917 54.840 0.055 0.000 0.760 138 L CB -0.496 41.590 42.059 0.044 0.000 0.910 138 L HN 0.068 nan 8.230 nan 0.000 0.437 139 L N -1.498 119.741 121.223 0.026 0.000 2.131 139 L HA -0.028 4.310 4.340 -0.004 0.000 0.206 139 L C 2.293 179.189 176.870 0.042 0.000 1.087 139 L CA 1.321 56.185 54.840 0.040 0.000 0.767 139 L CB -0.365 41.707 42.059 0.022 0.000 0.917 139 L HN 0.086 nan 8.230 nan 0.000 0.441 140 V N 0.766 120.691 119.914 0.019 0.000 2.255 140 V HA -0.206 3.911 4.120 -0.004 0.000 0.247 140 V C -0.111 176.005 176.094 0.036 0.000 1.051 140 V CA 2.273 64.581 62.300 0.014 0.000 1.018 140 V CB -1.936 29.885 31.823 -0.003 0.000 0.641 140 V HN 0.372 nan 8.190 nan 0.000 0.445 141 P HA -0.094 nan 4.420 nan 0.000 0.218 141 P C 1.797 179.159 177.300 0.103 0.000 1.149 141 P CA 1.370 64.519 63.100 0.082 0.000 0.817 141 P CB -0.237 31.517 31.700 0.089 0.000 0.785 142 C N -0.599 118.759 119.300 0.096 0.000 2.413 142 C HA 0.063 4.521 4.460 -0.004 0.000 0.276 142 C C 1.908 176.951 174.990 0.088 0.000 1.236 142 C CA 0.678 59.756 59.018 0.101 0.000 1.735 142 C CB -1.692 26.108 27.740 0.099 0.000 2.031 142 C HN 0.237 nan 8.230 nan 0.000 0.474 146 L N 1.206 122.473 121.223 0.073 0.000 2.012 146 L HA -0.074 4.264 4.340 -0.004 0.000 0.210 146 L C 2.644 179.556 176.870 0.070 0.000 1.073 146 L CA 1.995 56.887 54.840 0.086 0.000 0.748 146 L CB -0.476 41.640 42.059 0.095 0.000 0.891 146 L HN 0.150 nan 8.230 nan 0.000 0.431 147 R N -0.681 119.863 120.500 0.074 0.000 2.148 147 R HA -0.076 4.261 4.340 -0.004 0.000 0.227 147 R C 2.142 178.529 176.300 0.146 0.000 1.103 147 R CA 1.109 57.282 56.100 0.122 0.000 0.983 147 R CB -1.152 29.190 30.300 0.070 0.000 0.874 147 R HN 0.359 nan 8.270 nan 0.000 0.451 148 L N 0.894 122.179 121.223 0.104 0.000 2.191 148 L HA -0.041 4.297 4.340 -0.004 0.000 0.212 148 L C 2.059 178.949 176.870 0.034 0.000 1.103 148 L CA 1.805 56.710 54.840 0.108 0.000 0.769 148 L CB -0.889 41.240 42.059 0.116 0.000 0.908 148 L HN 0.201 nan 8.230 nan 0.000 0.438 149 G N 0.706 109.467 108.800 -0.065 0.000 2.553 149 G HA2 -0.349 3.609 3.960 -0.004 0.000 0.218 149 G HA3 -0.349 3.609 3.960 -0.004 0.000 0.218 149 G C 1.526 176.149 174.900 -0.461 0.000 1.195 149 G CA 1.456 46.422 45.100 -0.225 0.000 0.779 149 G HN 0.679 nan 8.290 nan 0.000 0.577 150 I N -1.030 119.136 120.570 -0.673 0.000 2.676 150 I HA 0.011 4.179 4.170 -0.004 0.000 0.259 150 I C 2.315 178.207 176.117 -0.376 0.000 1.194 150 I CA 0.519 61.361 61.300 -0.762 0.000 1.473 150 I CB -0.325 36.928 38.000 -1.245 0.000 1.096 150 I HN 0.040 nan 8.210 nan 0.000 0.443 151 V N 2.110 121.915 119.914 -0.181 0.000 2.307 151 V HA -0.247 3.871 4.120 -0.004 0.000 0.245 151 V C 2.595 178.781 176.094 0.154 0.000 1.045 151 V CA 2.172 64.473 62.300 0.002 0.000 1.024 151 V CB -0.518 31.404 31.823 0.165 0.000 0.651 151 V HN 0.418 nan 8.190 nan 0.000 0.449 152 I N -1.067 119.649 120.570 0.243 0.000 2.226 152 I HA -0.219 3.949 4.170 -0.004 0.000 0.245 152 I C 2.375 178.679 176.117 0.311 0.000 1.100 152 I CA 1.620 63.137 61.300 0.362 0.000 1.374 152 I CB -0.421 37.814 38.000 0.392 0.000 1.057 152 I HN 0.198 nan 8.210 nan 0.000 0.413 153 F N 1.137 121.073 119.950 -0.024 0.000 2.134 153 F HA -0.194 4.331 4.527 -0.003 0.000 0.299 153 F C 2.855 178.629 175.800 -0.044 0.000 1.097 153 F CA 1.218 59.197 58.000 -0.035 0.000 1.264 153 F CB -1.132 37.883 39.000 0.026 0.000 1.001 153 F HN -0.025 nan 8.300 nan 0.000 0.479 154 S N -0.103 115.685 115.700 0.146 0.000 2.356 154 S HA -0.260 4.207 4.470 -0.004 0.000 0.223 154 S C 1.863 176.392 174.600 -0.118 0.000 1.032 154 S CA 1.531 59.734 58.200 0.006 0.000 1.005 154 S CB -0.708 62.489 63.200 -0.005 0.000 0.867 154 S HN 0.467 nan 8.310 nan 0.000 0.449 155 N N 0.820 119.416 118.700 -0.174 0.000 2.104 155 N HA -0.140 4.597 4.740 -0.004 0.000 0.190 155 N C 1.491 176.867 175.510 -0.223 0.000 1.024 155 N CA 1.388 54.221 53.050 -0.361 0.000 0.853 155 N CB -0.425 37.556 38.487 -0.844 0.000 1.008 155 N HN 0.334 nan 8.380 nan 0.000 0.424 156 F N 0.686 120.493 119.950 -0.237 0.000 2.134 156 F HA 0.014 4.538 4.527 -0.004 0.000 0.299 156 F C 1.855 177.515 175.800 -0.234 0.000 1.097 156 F CA 1.120 58.986 58.000 -0.224 0.000 1.264 156 F CB -0.258 38.578 39.000 -0.274 0.000 1.001 156 F HN 0.079 nan 8.300 nan 0.000 0.479 157 L N -0.289 120.829 121.223 -0.176 0.000 2.046 157 L HA -0.240 4.098 4.340 -0.004 0.000 0.208 157 L C 2.417 179.104 176.870 -0.306 0.000 1.077 157 L CA 1.437 56.117 54.840 -0.267 0.000 0.747 157 L CB -0.660 41.199 42.059 -0.333 0.000 0.896 157 L HN 0.146 nan 8.230 nan 0.000 0.432 158 I N -0.929 119.463 120.570 -0.297 0.000 2.202 158 I HA -0.260 3.908 4.170 -0.004 0.000 0.242 158 I C 2.631 178.491 176.117 -0.430 0.000 1.091 158 I CA 0.894 61.993 61.300 -0.334 0.000 1.368 158 I CB -0.365 37.469 38.000 -0.278 0.000 1.058 158 I HN 0.314 nan 8.210 nan 0.000 0.410 159 Q N 0.560 120.130 119.800 -0.383 0.000 2.181 159 Q HA -0.148 4.190 4.340 -0.004 0.000 0.205 159 Q C 1.375 177.185 176.000 -0.317 0.000 0.980 159 Q CA 1.249 56.848 55.803 -0.341 0.000 0.862 159 Q CB -0.507 28.048 28.738 -0.304 0.000 0.905 159 Q HN 0.584 nan 8.270 nan 0.000 0.429 160 N N -0.164 118.298 118.700 -0.397 0.000 2.230 160 N HA -0.023 4.715 4.740 -0.004 0.000 0.202 160 N C -0.613 174.865 175.510 -0.054 0.000 1.119 160 N CA -0.017 52.875 53.050 -0.264 0.000 0.851 160 N CB 0.348 38.544 38.487 -0.485 0.000 0.990 160 N HN 0.346 nan 8.380 nan 0.000 0.497 161 H N -0.176 118.794 119.070 -0.166 0.000 2.770 161 H HA -0.111 4.443 4.556 -0.004 0.000 0.309 161 H C 0.168 175.454 175.328 -0.070 0.000 1.206 161 H CA 0.593 56.579 56.048 -0.103 0.000 1.147 161 H CB -0.711 29.004 29.762 -0.078 0.000 1.422 161 H HN 0.218 nan 8.280 nan 0.000 0.420 162 K N 0.745 121.119 120.400 -0.044 0.000 2.438 162 K HA 0.016 4.334 4.320 -0.004 0.000 0.206 162 K C 1.361 177.899 176.600 -0.103 0.000 1.081 162 K CA 0.514 56.801 56.287 0.001 0.000 1.053 162 K CB 0.582 33.129 32.500 0.077 0.000 0.908 162 K HN 0.495 nan 8.250 nan 0.000 0.556 163 D N 1.062 121.382 120.400 -0.133 0.000 2.144 163 D HA -0.165 4.473 4.640 -0.004 0.000 0.200 163 D C 1.277 177.536 176.300 -0.069 0.000 0.978 163 D CA 0.907 54.822 54.000 -0.143 0.000 0.833 163 D CB 0.142 40.849 40.800 -0.156 0.000 0.961 163 D HN 0.089 nan 8.370 nan 0.000 0.470 164 K N 0.418 120.790 120.400 -0.046 0.000 2.057 164 K HA -0.085 4.233 4.320 -0.004 0.000 0.206 164 K C 1.779 178.368 176.600 -0.018 0.000 1.050 164 K CA 1.188 57.464 56.287 -0.018 0.000 0.935 164 K CB 0.046 32.548 32.500 0.003 0.000 0.715 164 K HN 0.102 nan 8.250 nan 0.000 0.439 165 D N 0.638 121.029 120.400 -0.015 0.000 2.144 165 D HA -0.149 4.489 4.640 -0.004 0.000 0.200 165 D C 1.698 177.871 176.300 -0.213 0.000 0.978 165 D CA 0.825 54.840 54.000 0.025 0.000 0.833 165 D CB -0.294 40.639 40.800 0.222 0.000 0.961 165 D HN 0.057 nan 8.370 nan 0.000 0.470 166 F N 1.497 120.988 119.950 -0.766 0.000 2.069 166 F HA -0.218 4.306 4.527 -0.004 0.000 0.298 166 F C 2.187 177.752 175.800 -0.390 0.000 1.113 166 F CA 1.039 58.448 58.000 -0.984 0.000 1.214 166 F CB -0.385 38.106 39.000 -0.849 0.000 0.978 166 F HN -0.094 nan 8.300 nan 0.000 0.474 167 L N 0.928 122.094 121.223 -0.095 0.000 2.012 167 L HA -0.113 4.225 4.340 -0.004 0.000 0.210 167 L C 2.479 179.280 176.870 -0.114 0.000 1.073 167 L CA 2.211 56.997 54.840 -0.090 0.000 0.748 167 L CB -1.526 40.534 42.059 0.001 0.000 0.891 167 L HN 0.205 nan 8.230 nan 0.000 0.431 168 A N -0.848 121.939 122.820 -0.055 0.000 1.873 168 A HA -0.319 3.999 4.320 -0.004 0.000 0.218 168 A C 2.324 179.902 177.584 -0.010 0.000 1.193 168 A CA 2.207 54.236 52.037 -0.014 0.000 0.629 168 A CB -1.392 17.631 19.000 0.037 0.000 0.826 168 A HN 0.563 nan 8.150 nan 0.000 0.447 169 F N -0.181 119.681 119.950 -0.146 0.000 2.134 169 F HA -0.146 4.379 4.527 -0.003 0.000 0.299 169 F C 1.899 177.562 175.800 -0.227 0.000 1.097 169 F CA 1.743 59.669 58.000 -0.124 0.000 1.264 169 F CB -0.220 38.780 39.000 0.001 0.000 1.001 169 F HN 0.216 nan 8.300 nan 0.000 0.479 170 L N 0.782 121.842 121.223 -0.270 0.000 2.131 170 L HA -0.211 4.127 4.340 -0.004 0.000 0.210 170 L C 1.890 178.611 176.870 -0.248 0.000 1.092 170 L CA 1.747 56.375 54.840 -0.354 0.000 0.759 170 L CB -1.067 40.694 42.059 -0.498 0.000 0.903 170 L HN 0.060 nan 8.230 nan 0.000 0.435 171 N N 0.354 118.944 118.700 -0.184 0.000 2.171 171 N HA -0.115 4.623 4.740 -0.004 0.000 0.184 171 N C 1.717 177.129 175.510 -0.163 0.000 1.021 171 N CA 1.856 54.827 53.050 -0.131 0.000 0.854 171 N CB -0.517 37.922 38.487 -0.079 0.000 0.994 171 N HN 0.448 nan 8.380 nan 0.000 0.426 172 K N 0.876 121.150 120.400 -0.210 0.000 2.551 172 K HA 0.160 4.478 4.320 -0.004 0.000 0.192 172 K C 1.097 177.502 176.600 -0.325 0.000 1.027 172 K CA 0.526 56.678 56.287 -0.226 0.000 1.059 172 K CB -0.601 31.781 32.500 -0.196 0.000 0.831 172 K HN 0.365 nan 8.250 nan 0.000 0.508 173 N N -2.264 116.211 118.700 -0.375 0.000 2.297 173 N HA 0.037 4.775 4.740 -0.004 0.000 0.247 173 N C 0.873 176.242 175.510 -0.235 0.000 1.138 173 N CA 0.940 53.762 53.050 -0.379 0.000 0.813 173 N CB 1.299 39.389 38.487 -0.662 0.000 1.496 173 N HN 0.463 nan 8.380 nan 0.000 0.480 174 E N 1.082 121.154 120.200 -0.213 0.000 4.174 174 E HA -0.199 4.149 4.350 -0.004 0.000 0.374 174 E C 0.152 176.677 176.600 -0.125 0.000 0.582 174 E CA 1.341 57.653 56.400 -0.147 0.000 1.359 174 E CB -2.112 27.521 29.700 -0.112 0.000 1.820 174 E HN 0.357 nan 8.360 nan 0.000 0.388 175 N N 0.455 119.089 118.700 -0.110 0.000 2.426 175 N HA 0.476 5.214 4.740 -0.004 0.000 0.257 175 N C 1.071 176.574 175.510 -0.011 0.000 1.002 175 N CA 0.050 53.071 53.050 -0.049 0.000 0.942 175 N CB 1.167 39.640 38.487 -0.024 0.000 1.112 175 N HN 0.252 nan 8.380 nan 0.000 0.499 176 L N 4.082 125.321 121.223 0.027 0.000 1.989 176 L HA -0.132 4.206 4.340 -0.004 0.000 0.211 176 L C 2.433 179.436 176.870 0.221 0.000 1.071 176 L CA 1.911 56.843 54.840 0.154 0.000 0.749 176 L CB -0.785 41.433 42.059 0.266 0.000 0.890 176 L HN 0.715 nan 8.230 nan 0.000 0.431 177 A N -0.961 121.951 122.820 0.155 0.000 1.940 177 A HA -0.223 4.095 4.320 -0.004 0.000 0.219 177 A C 2.309 179.992 177.584 0.166 0.000 1.176 177 A CA 1.958 54.080 52.037 0.141 0.000 0.631 177 A CB -0.886 18.148 19.000 0.057 0.000 0.814 177 A HN 0.381 nan 8.150 nan 0.000 0.446 178 L N -0.582 120.729 121.223 0.146 0.000 2.056 178 L HA -0.040 4.298 4.340 -0.004 0.000 0.207 178 L C 2.707 179.756 176.870 0.299 0.000 1.078 178 L CA 1.974 56.924 54.840 0.183 0.000 0.749 178 L CB -0.456 41.689 42.059 0.144 0.000 0.901 178 L HN 0.328 nan 8.230 nan 0.000 0.433 179 A N -0.670 122.333 122.820 0.304 0.000 1.902 179 A HA -0.222 4.096 4.320 -0.004 0.000 0.217 179 A C 2.151 179.985 177.584 0.417 0.000 1.181 179 A CA 1.842 54.064 52.037 0.308 0.000 0.623 179 A CB -0.644 18.240 19.000 -0.193 0.000 0.818 179 A HN 0.599 nan 8.150 nan 0.000 0.443 180 E N -0.017 120.480 120.200 0.495 0.000 2.051 180 E HA -0.177 4.171 4.350 -0.004 0.000 0.192 180 E C 1.779 178.586 176.600 0.346 0.000 0.991 180 E CA 1.147 57.894 56.400 0.577 0.000 0.799 180 E CB -0.229 29.851 29.700 0.632 0.000 0.748 180 E HN 0.542 nan 8.360 nan 0.000 0.449 181 N N 0.479 119.322 118.700 0.239 0.000 2.166 181 N HA -0.181 4.557 4.740 -0.004 0.000 0.186 181 N C 1.987 177.526 175.510 0.048 0.000 1.019 181 N CA 1.629 54.752 53.050 0.123 0.000 0.856 181 N CB -0.343 38.201 38.487 0.094 0.000 0.993 181 N HN 0.382 nan 8.380 nan 0.000 0.426 182 E N 0.490 120.710 120.200 0.034 0.000 2.072 182 E HA -0.089 4.258 4.350 -0.004 0.000 0.191 182 E C 1.719 178.121 176.600 -0.331 0.000 0.985 182 E CA 0.953 57.225 56.400 -0.212 0.000 0.801 182 E CB -0.751 28.649 29.700 -0.499 0.000 0.750 182 E HN 0.361 nan 8.360 nan 0.000 0.452 183 F N -0.728 119.175 119.950 -0.077 0.000 2.374 183 F HA 0.227 4.753 4.527 -0.001 0.000 0.291 183 F C 2.018 177.797 175.800 -0.036 0.000 1.084 183 F CA 0.409 58.389 58.000 -0.032 0.000 1.413 183 F CB 0.659 39.723 39.000 0.106 0.000 1.099 183 F HN 0.083 nan 8.300 nan 0.000 0.534 184 L N -1.434 119.855 121.223 0.110 0.000 2.575 184 L HA 0.388 4.725 4.340 -0.004 0.000 0.228 184 L C 1.827 178.646 176.870 -0.085 0.000 1.075 184 L CA 1.199 55.998 54.840 -0.068 0.000 0.867 184 L CB -1.139 40.743 42.059 -0.296 0.000 1.097 184 L HN 0.347 nan 8.230 nan 0.000 0.485 185 G N 0.787 109.571 108.800 -0.026 0.000 2.179 185 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.260 185 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.260 185 G C 0.140 175.036 174.900 -0.006 0.000 0.977 185 G CA 0.512 45.593 45.100 -0.031 0.000 0.641 185 G HN 0.275 nan 8.290 nan 0.000 0.533 186 V N 0.848 120.787 119.914 0.041 0.000 3.120 186 V HA 0.641 4.758 4.120 -0.004 0.000 0.303 186 V C -1.135 175.124 176.094 0.276 0.000 1.238 186 V CA -0.261 62.103 62.300 0.107 0.000 1.008 186 V CB 2.029 33.893 31.823 0.069 0.000 1.064 186 V HN 0.519 nan 8.190 nan 0.000 0.434 187 D N 4.027 124.563 120.400 0.226 0.000 2.340 187 D HA 0.223 4.861 4.640 -0.004 0.000 0.251 187 D C 0.851 177.224 176.300 0.121 0.000 1.080 187 D CA 0.016 54.136 54.000 0.199 0.000 0.971 187 D CB 1.172 41.979 40.800 0.011 0.000 1.137 187 D HN 0.879 nan 8.370 nan 0.000 0.475 188 H N 0.265 119.213 119.070 -0.203 0.000 2.495 188 H HA -0.008 4.545 4.556 -0.004 0.000 0.287 188 H C 1.793 177.029 175.328 -0.153 0.000 1.033 188 H CA 0.313 56.006 56.048 -0.592 0.000 1.307 188 H CB 0.032 29.111 29.762 -1.137 0.000 1.401 188 H HN 0.371 nan 8.280 nan 0.000 0.555 189 I N 1.352 121.704 120.570 -0.364 0.000 2.202 189 I HA -0.229 3.939 4.170 -0.004 0.000 0.242 189 I C 2.543 178.620 176.117 -0.067 0.000 1.091 189 I CA 1.053 62.252 61.300 -0.167 0.000 1.368 189 I CB -0.202 37.668 38.000 -0.216 0.000 1.058 189 I HN 0.157 nan 8.210 nan 0.000 0.410 190 S N 0.794 116.469 115.700 -0.041 0.000 2.359 190 S HA -0.232 4.235 4.470 -0.004 0.000 0.224 190 S C 1.907 176.555 174.600 0.080 0.000 1.035 190 S CA 1.647 59.853 58.200 0.010 0.000 1.018 190 S CB -0.539 62.679 63.200 0.029 0.000 0.876 190 S HN 0.441 nan 8.310 nan 0.000 0.448 191 F N 2.237 122.218 119.950 0.051 0.000 2.171 191 F HA -0.033 4.492 4.527 -0.004 0.000 0.300 191 F C 1.757 177.614 175.800 0.095 0.000 1.090 191 F CA 1.040 59.107 58.000 0.112 0.000 1.293 191 F CB -0.460 38.686 39.000 0.243 0.000 1.013 191 F HN 0.084 nan 8.300 nan 0.000 0.486 192 L N 0.048 121.187 121.223 -0.140 0.000 2.083 192 L HA -0.148 4.190 4.340 -0.004 0.000 0.209 192 L C 2.847 179.536 176.870 -0.302 0.000 1.083 192 L CA 1.360 56.030 54.840 -0.284 0.000 0.752 192 L CB -1.566 40.432 42.059 -0.102 0.000 0.899 192 L HN 0.342 nan 8.230 nan 0.000 0.433 193 G N -0.128 108.578 108.800 -0.157 0.000 2.459 193 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.217 193 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.217 193 G C 1.488 176.313 174.900 -0.126 0.000 1.183 193 G CA 0.981 46.019 45.100 -0.103 0.000 0.776 193 G HN 0.360 nan 8.290 nan 0.000 0.552 194 F N 1.070 120.852 119.950 -0.280 0.000 2.069 194 F HA -0.063 4.462 4.527 -0.003 0.000 0.298 194 F C 2.302 177.854 175.800 -0.412 0.000 1.113 194 F CA 1.745 59.577 58.000 -0.280 0.000 1.214 194 F CB -0.386 38.471 39.000 -0.239 0.000 0.978 194 F HN 0.127 nan 8.300 nan 0.000 0.474 195 L N 0.596 121.364 121.223 -0.759 0.000 2.017 195 L HA -0.166 4.172 4.340 -0.004 0.000 0.208 195 L C 2.052 178.371 176.870 -0.918 0.000 1.073 195 L CA 1.881 56.084 54.840 -1.062 0.000 0.745 195 L CB -0.855 40.417 42.059 -1.312 0.000 0.894 195 L HN 0.290 nan 8.230 nan 0.000 0.432 196 L N -1.314 119.494 121.223 -0.692 0.000 2.156 196 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 196 L C 2.655 179.393 176.870 -0.220 0.000 1.095 196 L CA 1.066 55.510 54.840 -0.660 0.000 0.770 196 L CB -1.026 40.611 42.059 -0.702 0.000 0.914 196 L HN 0.484 nan 8.230 nan 0.000 0.439 197 H N 1.102 120.021 119.070 -0.251 0.000 2.293 197 H HA -0.211 4.343 4.556 -0.003 0.000 0.300 197 H C 2.402 177.659 175.328 -0.118 0.000 1.082 197 H CA 2.081 58.053 56.048 -0.126 0.000 1.308 197 H CB 0.260 29.929 29.762 -0.154 0.000 1.375 197 H HN 0.108 nan 8.280 nan 0.000 0.495 198 R N 0.177 120.551 120.500 -0.210 0.000 2.127 198 R HA -0.166 4.172 4.340 -0.004 0.000 0.238 198 R C 1.422 177.790 176.300 0.112 0.000 1.134 198 R CA 1.617 57.612 56.100 -0.175 0.000 0.975 198 R CB -0.724 29.303 30.300 -0.454 0.000 0.865 198 R HN 0.306 nan 8.270 nan 0.000 0.447 199 W N 1.524 122.766 121.300 -0.096 0.000 3.405 199 W HA 0.314 4.973 4.660 -0.003 0.000 0.300 199 W C -0.228 176.431 176.519 0.233 0.000 1.286 199 W CA -0.406 56.989 57.345 0.082 0.000 1.762 199 W CB -0.638 28.898 29.460 0.126 0.000 1.087 199 W HN 0.225 nan 8.180 nan 0.000 0.703 200 N N -0.714 118.153 118.700 0.279 0.000 2.780 200 N HA -0.221 4.517 4.740 -0.004 0.000 0.248 200 N C -0.514 175.142 175.510 0.243 0.000 1.102 200 N CA 0.901 54.044 53.050 0.155 0.000 0.697 200 N CB -2.087 36.458 38.487 0.097 0.000 1.028 200 N HN -0.017 nan 8.380 nan 0.000 0.554 201 F N 1.304 121.271 119.950 0.028 0.000 2.406 201 F HA 0.202 4.728 4.527 -0.003 0.000 0.327 201 F C 1.585 177.399 175.800 0.023 0.000 1.153 201 F CA -0.939 57.088 58.000 0.046 0.000 1.218 201 F CB 0.327 39.367 39.000 0.066 0.000 1.215 201 F HN -0.048 nan 8.300 nan 0.000 0.570 202 D N 0.725 121.223 120.400 0.162 0.000 2.423 202 D HA 0.180 4.818 4.640 -0.004 0.000 0.238 202 D C 1.014 177.396 176.300 0.138 0.000 1.142 202 D CA 0.911 54.977 54.000 0.109 0.000 0.884 202 D CB 0.871 41.712 40.800 0.067 0.000 1.199 202 D HN 0.662 nan 8.370 nan 0.000 0.438 203 D N 1.945 122.408 120.400 0.106 0.000 2.178 203 D HA -0.097 4.541 4.640 -0.004 0.000 0.202 203 D C 2.036 178.391 176.300 0.091 0.000 0.974 203 D CA 1.249 55.315 54.000 0.110 0.000 0.841 203 D CB -0.338 40.519 40.800 0.095 0.000 0.953 203 D HN 0.266 nan 8.370 nan 0.000 0.478 204 V N 0.392 120.349 119.914 0.072 0.000 2.307 204 V HA -0.127 3.991 4.120 -0.004 0.000 0.245 204 V C 2.719 178.861 176.094 0.080 0.000 1.045 204 V CA 1.512 63.846 62.300 0.056 0.000 1.024 204 V CB -0.427 31.420 31.823 0.041 0.000 0.651 204 V HN 0.609 nan 8.190 nan 0.000 0.449 205 L N -0.304 120.980 121.223 0.101 0.000 1.989 205 L HA -0.217 4.120 4.340 -0.004 0.000 0.211 205 L C 2.360 179.310 176.870 0.133 0.000 1.071 205 L CA 1.971 56.888 54.840 0.127 0.000 0.749 205 L CB -0.259 41.899 42.059 0.165 0.000 0.890 205 L HN 0.211 nan 8.230 nan 0.000 0.431 206 I N -0.101 120.554 120.570 0.142 0.000 2.127 206 I HA -0.339 3.829 4.170 -0.004 0.000 0.241 206 I C 2.473 178.662 176.117 0.120 0.000 1.075 206 I CA 1.793 63.160 61.300 0.112 0.000 1.334 206 I CB -0.435 37.636 38.000 0.118 0.000 1.040 206 I HN 0.353 nan 8.210 nan 0.000 0.405 207 E N 0.329 120.614 120.200 0.142 0.000 2.204 207 E HA -0.156 4.192 4.350 -0.004 0.000 0.195 207 E C 2.307 179.041 176.600 0.224 0.000 0.990 207 E CA 1.178 57.706 56.400 0.212 0.000 0.821 207 E CB 0.027 29.790 29.700 0.104 0.000 0.750 207 E HN 0.397 nan 8.360 nan 0.000 0.477 208 S N 0.800 116.581 115.700 0.135 0.000 2.370 208 S HA -0.152 4.315 4.470 -0.004 0.000 0.226 208 S C 1.978 176.658 174.600 0.133 0.000 1.033 208 S CA 0.868 59.142 58.200 0.124 0.000 1.011 208 S CB -0.119 63.143 63.200 0.104 0.000 0.852 208 S HN 0.220 nan 8.310 nan 0.000 0.457 209 I N 0.749 121.388 120.570 0.114 0.000 2.252 209 I HA -0.190 3.978 4.170 -0.004 0.000 0.245 209 I C 2.223 178.374 176.117 0.057 0.000 1.102 209 I CA 0.795 62.143 61.300 0.079 0.000 1.385 209 I CB -0.348 37.685 38.000 0.056 0.000 1.064 209 I HN 0.342 nan 8.210 nan 0.000 0.414 210 C N -0.039 119.308 119.300 0.079 0.000 2.432 210 C HA -0.106 4.352 4.460 -0.004 0.000 0.280 210 C C 2.088 176.985 174.990 -0.155 0.000 1.353 210 C CA 0.480 59.483 59.018 -0.025 0.000 1.766 210 C CB -1.114 26.626 27.740 -0.000 0.000 1.924 210 C HN 0.389 nan 8.230 nan 0.000 0.509 211 F N -0.448 119.478 119.950 -0.040 0.000 2.639 211 F HA 0.185 4.710 4.527 -0.003 0.000 0.300 211 F C 1.758 177.517 175.800 -0.069 0.000 1.109 211 F CA 0.094 58.053 58.000 -0.068 0.000 1.335 211 F CB -0.383 38.563 39.000 -0.090 0.000 1.014 211 F HN -0.016 nan 8.300 nan 0.000 0.537 212 V N 0.818 120.769 119.914 0.062 0.000 2.469 212 V HA -0.250 3.868 4.120 -0.004 0.000 0.251 212 V C 2.407 178.511 176.094 0.017 0.000 1.064 212 V CA 2.008 64.330 62.300 0.037 0.000 1.066 212 V CB -0.108 31.733 31.823 0.030 0.000 0.667 212 V HN 0.216 nan 8.190 nan 0.000 0.461 213 R N 0.762 121.260 120.500 -0.003 0.000 2.240 213 R HA 0.080 4.418 4.340 -0.004 0.000 0.203 213 R C 1.133 177.482 176.300 0.081 0.000 1.011 213 R CA 1.128 57.241 56.100 0.022 0.000 1.007 213 R CB -0.754 29.539 30.300 -0.011 0.000 0.911 213 R HN 0.754 nan 8.270 nan 0.000 0.468 214 T N -2.015 112.575 114.554 0.059 0.000 3.658 214 T HA 0.252 4.600 4.350 -0.004 0.000 0.245 214 T C -2.209 172.451 174.700 -0.066 0.000 1.292 214 T CA -1.404 60.745 62.100 0.081 0.000 1.598 214 T CB 1.740 70.593 68.868 -0.025 0.000 0.861 214 T HN -0.119 nan 8.240 nan 0.000 0.663 215 P HA -0.185 nan 4.420 nan 0.000 0.218 215 P C 1.447 178.475 177.300 -0.453 0.000 1.149 215 P CA 1.529 64.379 63.100 -0.417 0.000 0.817 215 P CB -0.226 30.919 31.700 -0.925 0.000 0.785 216 H N -0.089 118.831 119.070 -0.250 0.000 2.426 216 H HA 0.020 4.574 4.556 -0.004 0.000 0.298 216 H C 1.664 177.036 175.328 0.073 0.000 1.107 216 H CA 1.435 57.533 56.048 0.084 0.000 1.298 216 H CB -1.130 28.734 29.762 0.170 0.000 1.377 216 H HN 0.117 nan 8.280 nan 0.000 0.519 217 A N 0.809 123.279 122.820 -0.583 0.000 2.275 217 A HA 0.529 4.847 4.320 -0.004 0.000 0.212 217 A C 1.522 178.973 177.584 -0.222 0.000 1.201 217 A CA 0.162 52.030 52.037 -0.281 0.000 0.843 217 A CB -0.429 18.431 19.000 -0.234 0.000 0.873 217 A HN 0.673 nan 8.150 nan 0.000 0.492 218 A N 0.260 122.859 122.820 -0.368 0.000 2.346 218 A HA 0.504 4.822 4.320 -0.004 0.000 0.252 218 A C 0.569 177.914 177.584 -0.399 0.000 1.089 218 A CA -0.551 51.030 52.037 -0.760 0.000 0.797 218 A CB 0.111 18.746 19.000 -0.608 0.000 1.047 218 A HN 0.530 nan 8.150 nan 0.000 0.494 219 R N 0.247 120.504 120.500 -0.405 0.000 2.756 219 R HA 0.013 4.351 4.340 -0.004 0.000 0.264 219 R C 0.728 176.957 176.300 -0.118 0.000 1.026 219 R CA -0.269 55.710 56.100 -0.200 0.000 1.121 219 R CB 0.363 30.562 30.300 -0.168 0.000 0.999 219 R HN 0.784 nan 8.270 nan 0.000 0.449 220 E N 2.653 122.817 120.200 -0.061 0.000 2.097 220 E HA -0.258 4.090 4.350 -0.004 0.000 0.196 220 E C 1.551 178.141 176.600 -0.016 0.000 1.000 220 E CA 1.947 58.334 56.400 -0.021 0.000 0.804 220 E CB -0.068 29.625 29.700 -0.013 0.000 0.740 220 E HN 0.559 nan 8.360 nan 0.000 0.454 221 K N 0.316 120.700 120.400 -0.028 0.000 2.432 221 K HA 0.070 4.388 4.320 -0.004 0.000 0.196 221 K C 1.686 178.280 176.600 -0.010 0.000 1.038 221 K CA 0.591 56.868 56.287 -0.017 0.000 0.986 221 K CB 0.246 32.736 32.500 -0.016 0.000 0.782 221 K HN -0.091 nan 8.250 nan 0.000 0.485 222 V N 1.134 121.029 119.914 -0.033 0.000 3.471 222 V HA 0.019 4.137 4.120 -0.004 0.000 0.258 222 V C 1.832 177.934 176.094 0.013 0.000 1.192 222 V CA 0.612 62.894 62.300 -0.029 0.000 1.116 222 V CB 0.032 31.788 31.823 -0.112 0.000 0.792 222 V HN 0.260 nan 8.190 nan 0.000 0.459 223 K N 0.718 121.141 120.400 0.037 0.000 2.032 223 K HA -0.219 4.099 4.320 -0.004 0.000 0.209 223 K C 2.474 179.270 176.600 0.328 0.000 1.048 223 K CA 1.859 58.236 56.287 0.149 0.000 0.927 223 K CB -0.254 32.374 32.500 0.214 0.000 0.712 223 K HN 0.279 nan 8.250 nan 0.000 0.441 224 K N 1.090 121.642 120.400 0.253 0.000 2.020 224 K HA -0.174 4.144 4.320 -0.004 0.000 0.212 224 K C 2.223 179.066 176.600 0.406 0.000 1.050 224 K CA 2.213 58.688 56.287 0.314 0.000 0.929 224 K CB -0.714 31.837 32.500 0.084 0.000 0.714 224 K HN 0.495 nan 8.250 nan 0.000 0.443 225 S N -0.005 115.833 115.700 0.229 0.000 2.406 225 S HA 0.087 4.555 4.470 -0.004 0.000 0.228 225 S C 2.330 177.040 174.600 0.183 0.000 1.020 225 S CA 0.998 59.309 58.200 0.185 0.000 0.965 225 S CB -0.588 62.679 63.200 0.112 0.000 0.798 225 S HN 0.648 nan 8.310 nan 0.000 0.488 226 A N 0.952 123.862 122.820 0.151 0.000 1.877 226 A HA 0.023 4.341 4.320 -0.004 0.000 0.216 226 A C 2.028 179.675 177.584 0.104 0.000 1.186 226 A CA 1.367 53.461 52.037 0.094 0.000 0.620 226 A CB -1.182 17.826 19.000 0.015 0.000 0.822 226 A HN 0.524 nan 8.150 nan 0.000 0.443 227 Y N -0.053 120.370 120.300 0.205 0.000 2.145 227 Y HA -0.140 4.408 4.550 -0.003 0.000 0.286 227 Y C 2.977 178.954 175.900 0.128 0.000 1.145 227 Y CA 1.135 59.358 58.100 0.204 0.000 1.148 227 Y CB -0.678 37.976 38.460 0.322 0.000 0.981 227 Y HN 0.325 nan 8.280 nan 0.000 0.507 228 A N -0.506 122.492 122.820 0.297 0.000 1.933 228 A HA -0.189 4.129 4.320 -0.004 0.000 0.218 228 A C 2.192 179.947 177.584 0.284 0.000 1.175 228 A CA 1.711 53.886 52.037 0.229 0.000 0.628 228 A CB -1.077 18.024 19.000 0.168 0.000 0.814 228 A HN 0.436 nan 8.150 nan 0.000 0.444 229 L N -0.293 121.061 121.223 0.218 0.000 2.056 229 L HA -0.016 4.322 4.340 -0.004 0.000 0.207 229 L C 2.635 179.604 176.870 0.166 0.000 1.078 229 L CA 2.215 57.165 54.840 0.183 0.000 0.749 229 L CB -0.828 41.314 42.059 0.138 0.000 0.901 229 L HN 0.320 nan 8.230 nan 0.000 0.433 230 A N -0.432 122.478 122.820 0.150 0.000 1.930 230 A HA -0.153 4.165 4.320 -0.004 0.000 0.217 230 A C 2.281 179.976 177.584 0.186 0.000 1.175 230 A CA 1.919 54.027 52.037 0.119 0.000 0.627 230 A CB -0.822 18.257 19.000 0.131 0.000 0.815 230 A HN 0.513 nan 8.150 nan 0.000 0.443 231 I N -0.479 120.218 120.570 0.212 0.000 2.142 231 I HA -0.242 3.926 4.170 -0.004 0.000 0.240 231 I C 2.631 178.843 176.117 0.158 0.000 1.078 231 I CA 1.862 63.258 61.300 0.159 0.000 1.343 231 I CB -0.587 37.441 38.000 0.046 0.000 1.046 231 I HN 0.260 nan 8.210 nan 0.000 0.405 232 T N -0.425 114.272 114.554 0.238 0.000 2.720 232 T HA -0.251 4.096 4.350 -0.004 0.000 0.268 232 T C 1.551 176.433 174.700 0.304 0.000 1.037 232 T CA 1.938 64.260 62.100 0.370 0.000 1.144 232 T CB -0.394 68.722 68.868 0.413 0.000 0.864 232 T HN 0.377 nan 8.240 nan 0.000 0.444 233 D N 0.381 120.893 120.400 0.188 0.000 2.144 233 D HA -0.143 4.494 4.640 -0.004 0.000 0.199 233 D C 2.021 178.352 176.300 0.052 0.000 0.984 233 D CA 0.964 55.030 54.000 0.111 0.000 0.834 233 D CB -0.132 40.684 40.800 0.027 0.000 0.955 233 D HN 0.420 nan 8.370 nan 0.000 0.465 234 H N -0.387 118.722 119.070 0.064 0.000 2.421 234 H HA -0.033 4.521 4.556 -0.004 0.000 0.298 234 H C 2.117 177.394 175.328 -0.084 0.000 1.087 234 H CA 0.872 56.922 56.048 0.003 0.000 1.330 234 H CB 0.015 29.757 29.762 -0.034 0.000 1.388 234 H HN 0.295 nan 8.280 nan 0.000 0.526 235 L N -1.229 119.975 121.223 -0.030 0.000 2.209 235 L HA -0.045 4.293 4.340 -0.004 0.000 0.207 235 L C 1.167 177.658 176.870 -0.632 0.000 1.094 235 L CA 0.754 55.361 54.840 -0.388 0.000 0.790 235 L CB -0.007 41.720 42.059 -0.554 0.000 0.932 235 L HN 0.087 nan 8.230 nan 0.000 0.447 236 F N -0.551 119.379 119.950 -0.033 0.000 2.798 236 F HA 0.374 4.899 4.527 -0.004 0.000 0.328 236 F C 1.230 177.035 175.800 0.009 0.000 1.098 236 F CA -0.780 57.204 58.000 -0.027 0.000 1.172 236 F CB 0.041 39.028 39.000 -0.021 0.000 1.072 236 F HN -0.202 nan 8.300 nan 0.000 0.555 237 A N 2.341 125.255 122.820 0.158 0.000 2.546 237 A HA 0.165 4.483 4.320 -0.004 0.000 0.243 237 A C -1.181 176.495 177.584 0.152 0.000 1.063 237 A CA -0.789 51.342 52.037 0.157 0.000 0.757 237 A CB -0.175 18.908 19.000 0.137 0.000 0.991 237 A HN 0.065 nan 8.150 nan 0.000 0.503 238 P HA -0.181 nan 4.420 nan 0.000 0.216 238 P C 0.697 177.990 177.300 -0.013 0.000 1.150 238 P CA 1.870 65.027 63.100 0.094 0.000 0.837 238 P CB -0.064 31.704 31.700 0.114 0.000 0.786 239 H N -0.277 118.866 119.070 0.121 0.000 2.415 239 H HA -0.023 4.531 4.556 -0.003 0.000 0.297 239 H C 0.789 176.161 175.328 0.074 0.000 1.048 239 H CA 1.746 57.854 56.048 0.100 0.000 1.365 239 H CB -0.133 29.694 29.762 0.108 0.000 1.421 239 H HN 0.286 nan 8.280 nan 0.000 0.533 240 D N -1.289 119.222 120.400 0.185 0.000 2.602 240 D HA 0.123 4.761 4.640 -0.004 0.000 0.265 240 D C 0.812 177.164 176.300 0.086 0.000 1.454 240 D CA -0.169 53.906 54.000 0.125 0.000 0.795 240 D CB -0.598 40.287 40.800 0.142 0.000 1.140 240 D HN 0.208 nan 8.370 nan 0.000 0.486 241 G N 0.214 109.046 108.800 0.054 0.000 2.305 241 G HA2 0.286 4.244 3.960 -0.004 0.000 0.243 241 G HA3 0.286 4.244 3.960 -0.004 0.000 0.243 241 G C 0.801 175.638 174.900 -0.104 0.000 1.288 241 G CA 0.468 45.554 45.100 -0.024 0.000 0.901 241 G HN 0.199 nan 8.290 nan 0.000 0.516 242 S N -0.595 115.019 115.700 -0.144 0.000 3.261 242 S HA -0.268 4.200 4.470 -0.004 0.000 0.287 242 S C 1.391 175.933 174.600 -0.096 0.000 1.281 242 S CA 0.966 59.055 58.200 -0.186 0.000 1.053 242 S CB -1.942 61.074 63.200 -0.307 0.000 1.251 242 S HN 2.052 nan 8.310 nan 0.000 0.659 243 S N 1.598 117.285 115.700 -0.022 0.000 2.563 243 S HA 0.209 4.677 4.470 -0.004 0.000 0.269 243 S C -0.831 173.776 174.600 0.012 0.000 1.364 243 S CA -0.352 57.860 58.200 0.020 0.000 1.010 243 S CB 0.227 63.480 63.200 0.088 0.000 0.877 243 S HN 0.105 nan 8.310 nan 0.000 0.549 244 P HA -0.108 nan 4.420 nan 0.000 0.215 244 P C 1.325 178.644 177.300 0.032 0.000 1.157 244 P CA 1.110 64.219 63.100 0.015 0.000 0.874 244 P CB -0.190 31.529 31.700 0.032 0.000 0.790 245 F N 0.887 120.810 119.950 -0.045 0.000 2.095 245 F HA -0.198 4.327 4.527 -0.003 0.000 0.298 245 F C 1.732 177.484 175.800 -0.081 0.000 1.104 245 F CA 1.870 59.840 58.000 -0.049 0.000 1.232 245 F CB -0.984 38.004 39.000 -0.020 0.000 0.987 245 F HN -0.121 nan 8.300 nan 0.000 0.475 246 N N -0.351 118.356 118.700 0.012 0.000 2.354 246 N HA 0.006 4.744 4.740 -0.004 0.000 0.179 246 N C 1.903 177.292 175.510 -0.203 0.000 1.021 246 N CA 0.676 53.680 53.050 -0.076 0.000 0.887 246 N CB -0.227 38.376 38.487 0.192 0.000 0.974 246 N HN 0.344 nan 8.380 nan 0.000 0.437 247 A N 1.564 124.286 122.820 -0.164 0.000 1.877 247 A HA -0.156 4.162 4.320 -0.004 0.000 0.216 247 A C 2.363 179.813 177.584 -0.224 0.000 1.186 247 A CA 2.188 54.111 52.037 -0.190 0.000 0.620 247 A CB -1.006 17.899 19.000 -0.157 0.000 0.822 247 A HN 0.350 nan 8.150 nan 0.000 0.443 248 K N -0.450 119.807 120.400 -0.238 0.000 2.057 248 K HA 0.125 4.443 4.320 -0.004 0.000 0.207 248 K C 2.384 178.782 176.600 -0.335 0.000 1.049 248 K CA 2.043 58.181 56.287 -0.249 0.000 0.931 248 K CB -1.476 30.885 32.500 -0.232 0.000 0.714 248 K HN 0.959 nan 8.250 nan 0.000 0.440 249 A N 0.927 123.427 122.820 -0.534 0.000 1.972 249 A HA 0.262 4.580 4.320 -0.004 0.000 0.219 249 A C 2.764 180.055 177.584 -0.489 0.000 1.169 249 A CA 1.987 53.629 52.037 -0.659 0.000 0.635 249 A CB -0.746 17.579 19.000 -1.124 0.000 0.810 249 A HN 0.897 nan 8.150 nan 0.000 0.446 250 A N -0.583 122.002 122.820 -0.392 0.000 1.898 250 A HA 0.017 4.335 4.320 -0.004 0.000 0.216 250 A C 2.211 179.713 177.584 -0.138 0.000 1.181 250 A CA 1.731 53.663 52.037 -0.176 0.000 0.620 250 A CB -0.839 18.080 19.000 -0.135 0.000 0.819 250 A HN 0.368 nan 8.150 nan 0.000 0.442 251 V N -0.156 119.664 119.914 -0.157 0.000 2.358 251 V HA -0.215 3.903 4.120 -0.004 0.000 0.246 251 V C 3.048 179.095 176.094 -0.078 0.000 1.047 251 V CA 1.811 64.046 62.300 -0.108 0.000 1.035 251 V CB -1.175 30.584 31.823 -0.107 0.000 0.658 251 V HN 0.607 nan 8.190 nan 0.000 0.452 252 A N -0.333 122.422 122.820 -0.108 0.000 1.908 252 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 252 A C 2.224 179.794 177.584 -0.023 0.000 1.181 252 A CA 1.771 53.763 52.037 -0.075 0.000 0.627 252 A CB -0.532 18.399 19.000 -0.115 0.000 0.818 252 A HN 0.500 nan 8.150 nan 0.000 0.445 253 L N -1.040 120.181 121.223 -0.002 0.000 2.093 253 L HA -0.132 4.206 4.340 -0.004 0.000 0.208 253 L C 2.563 179.472 176.870 0.065 0.000 1.085 253 L CA 1.148 56.055 54.840 0.112 0.000 0.755 253 L CB -0.377 41.813 42.059 0.219 0.000 0.904 253 L HN 0.526 nan 8.230 nan 0.000 0.435 254 L N -0.074 121.166 121.223 0.028 0.000 2.079 254 L HA -0.253 4.085 4.340 -0.004 0.000 0.210 254 L C 2.519 179.434 176.870 0.076 0.000 1.081 254 L CA 1.637 56.514 54.840 0.060 0.000 0.752 254 L CB -0.164 41.928 42.059 0.056 0.000 0.896 254 L HN 0.157 nan 8.230 nan 0.000 0.433 255 K N -0.693 119.723 120.400 0.028 0.000 2.155 255 K HA -0.175 4.143 4.320 -0.004 0.000 0.203 255 K C 1.964 178.557 176.600 -0.011 0.000 1.052 255 K CA 1.280 57.576 56.287 0.015 0.000 0.948 255 K CB -0.067 32.435 32.500 0.003 0.000 0.728 255 K HN 0.438 nan 8.250 nan 0.000 0.448 256 E N 1.153 121.338 120.200 -0.025 0.000 2.028 256 E HA -0.156 4.191 4.350 -0.004 0.000 0.190 256 E C 2.056 178.551 176.600 -0.174 0.000 0.984 256 E CA 0.881 57.258 56.400 -0.037 0.000 0.800 256 E CB -0.051 29.688 29.700 0.066 0.000 0.758 256 E HN 0.258 nan 8.360 nan 0.000 0.448 257 A N 1.275 123.793 122.820 -0.504 0.000 1.971 257 A HA -0.327 3.991 4.320 -0.004 0.000 0.222 257 A C 2.378 179.841 177.584 -0.202 0.000 1.182 257 A CA 3.186 54.851 52.037 -0.619 0.000 0.649 257 A CB -1.260 17.415 19.000 -0.541 0.000 0.818 257 A HN 0.380 nan 8.150 nan 0.000 0.458 258 K N -0.684 119.663 120.400 -0.089 0.000 2.147 258 K HA -0.137 4.181 4.320 -0.004 0.000 0.205 258 K C 2.091 178.663 176.600 -0.045 0.000 1.049 258 K CA 2.335 58.593 56.287 -0.049 0.000 0.936 258 K CB -1.952 30.546 32.500 -0.004 0.000 0.722 258 K HN 0.995 nan 8.250 nan 0.000 0.446 259 T N -1.766 112.765 114.554 -0.038 0.000 3.051 259 T HA -0.074 4.274 4.350 -0.004 0.000 0.269 259 T C 1.594 176.291 174.700 -0.006 0.000 1.127 259 T CA 1.329 63.421 62.100 -0.013 0.000 1.107 259 T CB -0.089 68.781 68.868 0.003 0.000 0.898 259 T HN 0.621 nan 8.240 nan 0.000 0.517 260 Q N 0.305 120.094 119.800 -0.018 0.000 2.175 260 Q HA 0.473 4.810 4.340 -0.004 0.000 0.225 260 Q C 1.211 177.198 176.000 -0.021 0.000 0.837 260 Q CA 0.062 55.867 55.803 0.004 0.000 1.032 260 Q CB 0.642 29.411 28.738 0.050 0.000 1.137 260 Q HN 0.618 nan 8.270 nan 0.000 0.483 261 G N 1.277 110.051 108.800 -0.044 0.000 2.147 261 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.244 261 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.244 261 G C -0.008 174.830 174.900 -0.103 0.000 1.005 261 G CA -0.033 45.031 45.100 -0.060 0.000 0.713 261 G HN 0.379 nan 8.290 nan 0.000 0.515 262 I N 1.007 121.491 120.570 -0.143 0.000 2.361 262 I HA 0.407 4.574 4.170 -0.004 0.000 0.282 262 I C 0.736 176.634 176.117 -0.365 0.000 1.075 262 I CA 0.179 61.317 61.300 -0.270 0.000 1.205 262 I CB 0.750 38.601 38.000 -0.249 0.000 1.406 262 I HN 0.267 nan 8.210 nan 0.000 0.481 263 N N 6.778 125.281 118.700 -0.329 0.000 2.555 263 N HA 0.405 5.142 4.740 -0.004 0.000 0.244 263 N C -0.608 174.729 175.510 -0.289 0.000 1.114 263 N CA -0.329 52.589 53.050 -0.220 0.000 0.963 263 N CB -0.021 38.390 38.487 -0.126 0.000 1.276 263 N HN 0.271 nan 8.380 nan 0.000 0.510 264 F N 0.222 120.174 119.950 0.004 0.000 2.396 264 F HA 0.253 4.778 4.527 -0.004 0.000 0.343 264 F C 0.922 176.766 175.800 0.073 0.000 1.104 264 F CA -0.914 57.119 58.000 0.056 0.000 1.161 264 F CB 1.385 40.477 39.000 0.154 0.000 1.146 264 F HN 0.421 nan 8.300 nan 0.000 0.522 265 D N 3.633 124.194 120.400 0.268 0.000 2.342 265 D HA 0.030 4.668 4.640 -0.004 0.000 0.260 265 D C 1.223 177.652 176.300 0.215 0.000 1.278 265 D CA 0.362 54.474 54.000 0.186 0.000 0.910 265 D CB 0.481 41.366 40.800 0.141 0.000 1.079 265 D HN 0.594 nan 8.370 nan 0.000 0.496 266 L N 4.172 125.488 121.223 0.154 0.000 1.991 266 L HA -0.372 3.966 4.340 -0.004 0.000 0.221 266 L C 2.384 179.312 176.870 0.097 0.000 1.079 266 L CA 2.372 57.281 54.840 0.114 0.000 0.778 266 L CB -0.773 41.329 42.059 0.070 0.000 0.893 266 L HN 0.662 nan 8.230 nan 0.000 0.437 267 N N -0.183 118.567 118.700 0.084 0.000 2.104 267 N HA -0.331 4.407 4.740 -0.004 0.000 0.190 267 N C 1.544 177.111 175.510 0.094 0.000 1.024 267 N CA 1.876 54.968 53.050 0.070 0.000 0.853 267 N CB -1.204 37.317 38.487 0.057 0.000 1.008 267 N HN 0.561 nan 8.380 nan 0.000 0.424 268 N N -0.235 118.548 118.700 0.139 0.000 2.223 268 N HA -0.055 4.683 4.740 -0.004 0.000 0.185 268 N C 1.641 177.289 175.510 0.231 0.000 1.016 268 N CA 1.190 54.353 53.050 0.187 0.000 0.863 268 N CB -0.266 38.353 38.487 0.220 0.000 0.983 268 N HN 0.478 nan 8.380 nan 0.000 0.429 269 L N 0.387 121.738 121.223 0.213 0.000 2.005 269 L HA 0.027 4.365 4.340 -0.004 0.000 0.207 269 L C 1.955 178.814 176.870 -0.019 0.000 1.072 269 L CA 1.466 56.319 54.840 0.023 0.000 0.744 269 L CB -0.649 41.388 42.059 -0.038 0.000 0.895 269 L HN 0.250 nan 8.230 nan 0.000 0.433 270 L N -0.426 120.799 121.223 0.004 0.000 2.042 270 L HA -0.186 4.152 4.340 -0.004 0.000 0.210 270 L C 2.885 179.755 176.870 0.000 0.000 1.076 270 L CA 1.433 56.262 54.840 -0.019 0.000 0.749 270 L CB -1.472 40.582 42.059 -0.008 0.000 0.893 270 L HN 0.490 nan 8.230 nan 0.000 0.432 271 S N 0.316 116.039 115.700 0.038 0.000 2.368 271 S HA -0.158 4.309 4.470 -0.004 0.000 0.225 271 S C 2.099 176.740 174.600 0.068 0.000 1.030 271 S CA 1.342 59.572 58.200 0.051 0.000 0.999 271 S CB -0.180 63.062 63.200 0.069 0.000 0.844 271 S HN 0.242 nan 8.310 nan 0.000 0.459 272 K N 0.694 121.160 120.400 0.109 0.000 2.444 272 K HA 0.292 4.610 4.320 -0.004 0.000 0.193 272 K C -0.003 176.712 176.600 0.192 0.000 1.024 272 K CA -0.141 56.262 56.287 0.193 0.000 1.077 272 K CB -0.099 32.574 32.500 0.289 0.000 0.833 272 K HN 0.444 nan 8.250 nan 0.000 0.517 273 L N 2.873 124.104 121.223 0.014 0.000 2.456 273 L HA 0.070 4.408 4.340 -0.004 0.000 0.272 273 L C -1.883 174.877 176.870 -0.183 0.000 1.189 273 L CA -1.677 53.059 54.840 -0.173 0.000 0.846 273 L CB -0.235 41.711 42.059 -0.188 0.000 1.111 273 L HN -0.146 nan 8.230 nan 0.000 0.475 274 P HA -0.036 nan 4.420 nan 0.000 0.269 274 P C 0.608 177.807 177.300 -0.168 0.000 1.205 274 P CA 0.523 63.480 63.100 -0.239 0.000 0.780 274 P CB 0.424 31.872 31.700 -0.419 0.000 0.858 275 N N 1.945 120.581 118.700 -0.106 0.000 2.120 275 N HA -0.222 4.516 4.740 -0.004 0.000 0.188 275 N C 1.675 177.127 175.510 -0.098 0.000 1.024 275 N CA 1.991 54.993 53.050 -0.080 0.000 0.852 275 N CB -0.798 37.660 38.487 -0.048 0.000 1.003 275 N HN 0.498 nan 8.380 nan 0.000 0.424 276 K N 0.050 120.378 120.400 -0.121 0.000 1.991 276 K HA -0.035 4.282 4.320 -0.004 0.000 0.212 276 K C 2.519 179.036 176.600 -0.139 0.000 1.049 276 K CA 1.484 57.699 56.287 -0.121 0.000 0.932 276 K CB -0.398 32.020 32.500 -0.135 0.000 0.717 276 K HN 0.394 nan 8.250 nan 0.000 0.441 277 A N 1.000 123.699 122.820 -0.202 0.000 1.908 277 A HA -0.207 4.111 4.320 -0.004 0.000 0.218 277 A C 2.185 179.676 177.584 -0.154 0.000 1.181 277 A CA 2.102 54.014 52.037 -0.208 0.000 0.627 277 A CB -0.604 18.211 19.000 -0.308 0.000 0.818 277 A HN 0.230 nan 8.150 nan 0.000 0.445 278 K N -1.087 119.230 120.400 -0.138 0.000 2.057 278 K HA -0.038 4.280 4.320 -0.004 0.000 0.207 278 K C 2.629 179.185 176.600 -0.075 0.000 1.049 278 K CA 1.859 58.087 56.287 -0.098 0.000 0.931 278 K CB -1.150 31.303 32.500 -0.079 0.000 0.714 278 K HN 0.887 nan 8.250 nan 0.000 0.440 279 E N 1.472 121.630 120.200 -0.070 0.000 2.047 279 E HA -0.195 4.153 4.350 -0.004 0.000 0.191 279 E C 1.893 178.462 176.600 -0.052 0.000 0.987 279 E CA 1.712 58.080 56.400 -0.052 0.000 0.799 279 E CB -0.958 28.715 29.700 -0.046 0.000 0.752 279 E HN 0.469 nan 8.360 nan 0.000 0.449 280 N N -0.310 118.352 118.700 -0.063 0.000 2.289 280 N HA -0.002 4.736 4.740 -0.004 0.000 0.184 280 N C 0.839 176.315 175.510 -0.058 0.000 1.016 280 N CA 0.344 53.360 53.050 -0.056 0.000 0.872 280 N CB -0.428 38.021 38.487 -0.063 0.000 0.973 280 N HN 0.425 nan 8.380 nan 0.000 0.433 281 L N 0.000 121.179 121.223 -0.073 0.000 2.949 281 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 281 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 281 L CB 0.000 42.006 42.059 -0.088 0.000 0.961 281 L HN 0.000 nan 8.230 nan 0.000 0.502