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 3oa3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSSLNNEEWD LLISGKKATL QYPIPLLCYP APEVVSIAQI IDHTQLSLSA DATA SEQUENCE TGSQIDVLCA EAKEYGFATV CVRPDYVSRA VQYLQGTQVG VTCVIGFHEG DATA SEQUENCE TYSTDQKVSE AKRAMQNGAS ELDMVMNYPW LSEKRYTDVF QDIRAVRLAA DATA SEQUENCE KDAILKVILE TSQLTADEII AGCVLSSLAG ADYVKTSTGF NGPGASIENV DATA SEQUENCE SLMSAVCDSL QSETRVKASG GIRTIEDCVK MVRAGAERLG ASAGVKIVNE DATA SEQUENCE TR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.161 176.300 -0.232 0.000 1.140 1 M CA 0.000 55.165 55.300 -0.225 0.000 0.988 1 M CB 0.000 32.506 32.600 -0.157 0.000 1.302 2 S N 0.273 116.015 115.700 0.071 0.000 2.603 2 S HA 0.043 4.513 4.470 0.001 0.000 0.229 2 S C 1.846 176.492 174.600 0.077 0.000 0.972 2 S CA 1.789 60.115 58.200 0.210 0.000 0.935 2 S CB -0.225 63.174 63.200 0.333 0.000 0.769 2 S HN 0.974 nan 8.310 nan 0.000 0.536 3 S N 0.206 115.888 115.700 -0.030 0.000 2.503 3 S HA 0.337 4.808 4.470 0.001 0.000 0.217 3 S C 0.476 175.012 174.600 -0.107 0.000 0.999 3 S CA -0.366 57.804 58.200 -0.050 0.000 0.914 3 S CB -0.161 63.003 63.200 -0.061 0.000 0.782 3 S HN 0.478 nan 8.310 nan 0.000 0.520 4 L N 3.533 124.622 121.223 -0.224 0.000 2.426 4 L HA 0.284 4.624 4.340 0.001 0.000 0.271 4 L C 0.512 177.307 176.870 -0.124 0.000 1.169 4 L CA -0.756 53.883 54.840 -0.334 0.000 0.836 4 L CB 0.247 41.778 42.059 -0.880 0.000 1.112 4 L HN 0.388 nan 8.230 nan 0.000 0.465 5 N N 1.496 120.152 118.700 -0.073 0.000 2.476 5 N HA 0.102 4.843 4.740 0.001 0.000 0.287 5 N C 0.343 175.954 175.510 0.168 0.000 1.262 5 N CA -0.610 52.473 53.050 0.055 0.000 0.980 5 N CB 0.208 38.709 38.487 0.023 0.000 1.163 5 N HN 0.349 nan 8.380 nan 0.000 0.592 6 N N -0.775 118.045 118.700 0.201 0.000 2.188 6 N HA -0.130 4.611 4.740 0.001 0.000 0.184 6 N C 1.563 177.245 175.510 0.286 0.000 1.018 6 N CA 1.759 54.988 53.050 0.299 0.000 0.858 6 N CB -0.728 37.844 38.487 0.141 0.000 0.989 6 N HN 0.839 nan 8.380 nan 0.000 0.426 7 E N 1.424 121.713 120.200 0.148 0.000 2.106 7 E HA -0.155 4.196 4.350 0.001 0.000 0.192 7 E C 1.809 178.458 176.600 0.082 0.000 0.984 7 E CA 1.353 57.819 56.400 0.109 0.000 0.806 7 E CB -0.720 29.012 29.700 0.053 0.000 0.750 7 E HN 0.591 nan 8.360 nan 0.000 0.458 8 E N -1.143 119.071 120.200 0.024 0.000 2.107 8 E HA -0.094 4.257 4.350 0.001 0.000 0.191 8 E C 1.961 178.503 176.600 -0.098 0.000 0.982 8 E CA 0.874 57.224 56.400 -0.082 0.000 0.809 8 E CB -0.227 29.357 29.700 -0.192 0.000 0.756 8 E HN 0.770 nan 8.360 nan 0.000 0.459 9 W N 1.334 122.618 121.300 -0.025 0.000 2.358 9 W HA -0.194 4.467 4.660 0.000 0.000 0.303 9 W C 2.188 178.616 176.519 -0.152 0.000 1.208 9 W CA 0.917 58.201 57.345 -0.103 0.000 1.274 9 W CB -0.129 29.285 29.460 -0.076 0.000 1.138 9 W HN 0.130 nan 8.180 nan 0.000 0.515 10 D N 0.214 120.749 120.400 0.224 0.000 2.104 10 D HA -0.197 4.444 4.640 0.001 0.000 0.194 10 D C 2.030 178.374 176.300 0.074 0.000 0.994 10 D CA 1.515 55.607 54.000 0.154 0.000 0.830 10 D CB -0.440 40.509 40.800 0.248 0.000 0.959 10 D HN 0.086 nan 8.370 nan 0.000 0.452 11 L N -0.040 121.214 121.223 0.052 0.000 2.046 11 L HA -0.116 4.224 4.340 0.001 0.000 0.208 11 L C 2.685 179.555 176.870 0.000 0.000 1.077 11 L CA 0.672 55.521 54.840 0.015 0.000 0.747 11 L CB -0.350 41.704 42.059 -0.009 0.000 0.896 11 L HN 0.178 nan 8.230 nan 0.000 0.432 12 L N -0.289 120.924 121.223 -0.015 0.000 2.017 12 L HA -0.237 4.103 4.340 0.001 0.000 0.208 12 L C 2.458 179.345 176.870 0.029 0.000 1.073 12 L CA 1.457 56.287 54.840 -0.018 0.000 0.745 12 L CB -0.082 41.930 42.059 -0.078 0.000 0.894 12 L HN 0.143 nan 8.230 nan 0.000 0.432 13 I N -0.900 119.697 120.570 0.045 0.000 2.226 13 I HA -0.303 3.867 4.170 0.001 0.000 0.245 13 I C 2.532 178.665 176.117 0.026 0.000 1.100 13 I CA 1.318 62.631 61.300 0.022 0.000 1.374 13 I CB -0.337 37.624 38.000 -0.065 0.000 1.057 13 I HN 0.199 nan 8.210 nan 0.000 0.413 14 S N 0.748 116.463 115.700 0.026 0.000 2.370 14 S HA -0.155 4.315 4.470 0.001 0.000 0.226 14 S C 2.150 176.769 174.600 0.031 0.000 1.033 14 S CA 1.418 59.637 58.200 0.032 0.000 1.011 14 S CB -0.784 62.433 63.200 0.030 0.000 0.852 14 S HN 0.665 nan 8.310 nan 0.000 0.457 15 G N 2.268 111.082 108.800 0.023 0.000 2.440 15 G HA2 -0.218 3.742 3.960 0.001 0.000 0.218 15 G HA3 -0.218 3.742 3.960 0.001 0.000 0.218 15 G C 1.475 176.394 174.900 0.031 0.000 1.154 15 G CA 0.736 45.848 45.100 0.020 0.000 0.767 15 G HN 0.340 nan 8.290 nan 0.000 0.552 16 K N 0.638 121.060 120.400 0.038 0.000 2.097 16 K HA 0.002 4.322 4.320 0.001 0.000 0.205 16 K C 2.241 178.878 176.600 0.062 0.000 1.050 16 K CA 0.907 57.221 56.287 0.046 0.000 0.938 16 K CB -0.384 32.145 32.500 0.048 0.000 0.718 16 K HN 0.371 nan 8.250 nan 0.000 0.442 17 K N 1.094 121.538 120.400 0.074 0.000 2.097 17 K HA -0.066 4.255 4.320 0.001 0.000 0.206 17 K C 1.853 178.535 176.600 0.138 0.000 1.049 17 K CA 1.198 57.556 56.287 0.118 0.000 0.933 17 K CB -0.048 32.516 32.500 0.107 0.000 0.717 17 K HN 0.079 nan 8.250 nan 0.000 0.442 18 A N 0.549 123.421 122.820 0.086 0.000 2.172 18 A HA -0.080 4.240 4.320 0.001 0.000 0.216 18 A C 1.819 179.451 177.584 0.080 0.000 1.154 18 A CA 1.702 53.784 52.037 0.075 0.000 0.701 18 A CB -0.545 18.481 19.000 0.042 0.000 0.789 18 A HN 0.589 nan 8.150 nan 0.000 0.465 19 T N -2.700 111.899 114.554 0.075 0.000 3.060 19 T HA 0.391 4.741 4.350 0.001 0.000 0.249 19 T C 0.507 175.241 174.700 0.058 0.000 1.079 19 T CA -0.261 61.873 62.100 0.057 0.000 1.013 19 T CB -0.417 68.474 68.868 0.038 0.000 0.975 19 T HN 0.208 nan 8.240 nan 0.000 0.518 20 L N 2.094 123.368 121.223 0.084 0.000 2.397 20 L HA 0.423 4.764 4.340 0.001 0.000 0.271 20 L C 0.401 177.289 176.870 0.030 0.000 1.148 20 L CA -0.789 54.064 54.840 0.021 0.000 0.825 20 L CB 0.664 42.703 42.059 -0.034 0.000 1.117 20 L HN 0.159 nan 8.230 nan 0.000 0.456 21 Q N 2.107 121.869 119.800 -0.063 0.000 2.296 21 Q HA 0.207 4.547 4.340 0.001 0.000 0.262 21 Q C -1.745 174.168 176.000 -0.146 0.000 0.981 21 Q CA 0.387 56.167 55.803 -0.038 0.000 0.905 21 Q CB 0.508 29.220 28.738 -0.043 0.000 1.186 21 Q HN 0.307 nan 8.270 nan 0.000 0.399 22 Y N 4.049 124.355 120.300 0.010 0.000 2.376 22 Y HA 0.474 5.024 4.550 0.001 0.000 0.340 22 Y C -1.719 174.186 175.900 0.009 0.000 0.965 22 Y CA -2.208 55.899 58.100 0.011 0.000 1.078 22 Y CB 1.388 39.855 38.460 0.012 0.000 1.193 22 Y HN 0.699 nan 8.280 nan 0.000 0.452 23 P HA 0.151 nan 4.420 nan 0.000 0.272 23 P C -0.629 176.636 177.300 -0.057 0.000 1.223 23 P CA -0.439 62.734 63.100 0.122 0.000 0.784 23 P CB 0.616 32.369 31.700 0.089 0.000 0.923 24 I N 2.858 123.327 120.570 -0.169 0.000 2.742 24 I HA 0.014 4.184 4.170 0.001 0.000 0.287 24 I C -1.842 174.225 176.117 -0.084 0.000 1.186 24 I CA -1.608 59.571 61.300 -0.202 0.000 1.417 24 I CB -0.882 37.000 38.000 -0.198 0.000 1.377 24 I HN 0.220 nan 8.210 nan 0.000 0.556 25 P HA 0.244 nan 4.420 nan 0.000 0.267 25 P C -0.510 176.778 177.300 -0.019 0.000 1.205 25 P CA -0.097 62.978 63.100 -0.041 0.000 0.765 25 P CB 0.562 32.231 31.700 -0.051 0.000 0.828 26 L N 4.292 125.512 121.223 -0.005 0.000 2.322 26 L HA 0.405 4.745 4.340 0.001 0.000 0.279 26 L C 0.708 177.592 176.870 0.024 0.000 1.036 26 L CA -0.993 53.857 54.840 0.016 0.000 0.807 26 L CB 0.610 42.678 42.059 0.015 0.000 1.226 26 L HN 0.344 nan 8.230 nan 0.000 0.433 27 L N 1.180 122.437 121.223 0.056 0.000 3.548 27 L HA -0.269 4.071 4.340 0.001 0.000 0.443 27 L C 1.075 177.976 176.870 0.051 0.000 1.286 27 L CA -0.304 54.578 54.840 0.069 0.000 0.863 27 L CB -1.976 40.108 42.059 0.042 0.000 1.734 27 L HN 0.825 nan 8.230 nan 0.000 0.873 28 C N -1.088 118.237 119.300 0.042 0.000 2.446 28 C HA -0.015 4.446 4.460 0.001 0.000 0.279 28 C C 1.407 176.255 174.990 -0.237 0.000 1.366 28 C CA 0.570 59.488 59.018 -0.167 0.000 1.763 28 C CB -0.718 26.793 27.740 -0.382 0.000 1.929 28 C HN 0.482 nan 8.230 nan 0.000 0.509 29 Y N 0.572 120.872 120.300 0.000 0.000 2.453 29 Y HA 0.437 4.987 4.550 0.001 0.000 0.326 29 Y C -1.948 173.955 175.900 0.006 0.000 1.186 29 Y CA -2.670 55.432 58.100 0.003 0.000 1.200 29 Y CB -0.215 38.248 38.460 0.006 0.000 1.247 29 Y HN -0.055 nan 8.280 nan 0.000 0.482 30 P HA 0.149 nan 4.420 nan 0.000 0.272 30 P C -0.896 176.456 177.300 0.087 0.000 1.223 30 P CA -0.389 62.767 63.100 0.093 0.000 0.784 30 P CB 0.495 32.240 31.700 0.075 0.000 0.923 31 A N 3.926 126.781 122.820 0.059 0.000 2.466 31 A HA 0.396 4.716 4.320 0.001 0.000 0.238 31 A C -1.701 175.909 177.584 0.044 0.000 1.074 31 A CA -0.681 51.385 52.037 0.048 0.000 0.774 31 A CB -1.319 17.702 19.000 0.036 0.000 1.015 31 A HN 0.476 nan 8.150 nan 0.000 0.498 32 P HA 0.464 nan 4.420 nan 0.000 0.276 32 P C -0.301 177.017 177.300 0.031 0.000 1.252 32 P CA -0.091 63.030 63.100 0.035 0.000 0.802 32 P CB 0.406 32.126 31.700 0.034 0.000 1.035 33 E N 0.992 121.210 120.200 0.030 0.000 2.104 33 E HA 0.245 4.596 4.350 0.001 0.000 0.278 33 E C 1.195 177.811 176.600 0.028 0.000 1.127 33 E CA -0.249 56.166 56.400 0.026 0.000 0.897 33 E CB -0.557 29.157 29.700 0.023 0.000 1.043 33 E HN 0.402 nan 8.360 nan 0.000 0.410 34 V N 1.301 121.231 119.914 0.026 0.000 2.594 34 V HA -0.189 3.931 4.120 0.001 0.000 0.253 34 V C 2.326 178.439 176.094 0.031 0.000 1.069 34 V CA 1.977 64.295 62.300 0.029 0.000 1.082 34 V CB -0.873 30.966 31.823 0.027 0.000 0.680 34 V HN 0.947 nan 8.190 nan 0.000 0.469 35 V N -1.276 118.653 119.914 0.025 0.000 2.970 35 V HA 0.055 4.175 4.120 0.001 0.000 0.260 35 V C 1.829 177.936 176.094 0.022 0.000 1.100 35 V CA 1.793 64.107 62.300 0.022 0.000 1.122 35 V CB -0.818 31.013 31.823 0.013 0.000 0.721 35 V HN 0.559 nan 8.190 nan 0.000 0.483 36 S N -0.331 115.384 115.700 0.026 0.000 2.602 36 S HA 0.389 4.859 4.470 0.001 0.000 0.240 36 S C 1.198 175.824 174.600 0.042 0.000 0.992 36 S CA -0.035 58.181 58.200 0.026 0.000 0.971 36 S CB 0.458 63.670 63.200 0.020 0.000 0.855 36 S HN 0.460 nan 8.310 nan 0.000 0.481 37 I N 2.853 123.455 120.570 0.054 0.000 2.423 37 I HA -0.202 3.968 4.170 0.001 0.000 0.254 37 I C 2.303 178.487 176.117 0.111 0.000 1.151 37 I CA 1.008 62.351 61.300 0.071 0.000 1.421 37 I CB -0.304 37.736 38.000 0.066 0.000 1.079 37 I HN 0.360 nan 8.210 nan 0.000 0.431 38 A N 0.181 123.081 122.820 0.133 0.000 1.978 38 A HA -0.300 4.020 4.320 0.001 0.000 0.220 38 A C 2.220 179.930 177.584 0.209 0.000 1.170 38 A CA 1.858 54.036 52.037 0.234 0.000 0.636 38 A CB -0.902 18.093 19.000 -0.009 0.000 0.810 38 A HN 0.753 nan 8.150 nan 0.000 0.448 39 Q N 0.169 120.032 119.800 0.104 0.000 2.364 39 Q HA -0.045 4.296 4.340 0.001 0.000 0.207 39 Q C 1.463 177.515 176.000 0.086 0.000 0.970 39 Q CA 1.555 57.407 55.803 0.083 0.000 0.888 39 Q CB -0.632 28.135 28.738 0.049 0.000 0.951 39 Q HN 0.876 nan 8.270 nan 0.000 0.469 40 I N -2.857 117.765 120.570 0.087 0.000 3.974 40 I HA 0.413 4.583 4.170 0.001 0.000 0.334 40 I C -0.122 176.019 176.117 0.041 0.000 1.437 40 I CA -0.676 60.659 61.300 0.059 0.000 1.113 40 I CB 0.444 38.473 38.000 0.049 0.000 1.063 40 I HN -0.055 nan 8.210 nan 0.000 0.400 41 I N 2.335 122.948 120.570 0.072 0.000 2.336 41 I HA 0.286 4.457 4.170 0.001 0.000 0.292 41 I C -0.687 175.407 176.117 -0.039 0.000 0.991 41 I CA -0.404 60.892 61.300 -0.007 0.000 1.227 41 I CB 1.162 39.128 38.000 -0.057 0.000 1.366 41 I HN 0.034 nan 8.210 nan 0.000 0.466 42 D N 4.892 125.239 120.400 -0.089 0.000 2.365 42 D HA 0.096 4.737 4.640 0.001 0.000 0.237 42 D C -0.155 176.063 176.300 -0.136 0.000 1.190 42 D CA -0.115 53.831 54.000 -0.091 0.000 0.867 42 D CB 0.394 41.130 40.800 -0.106 0.000 1.050 42 D HN 0.326 nan 8.370 nan 0.000 0.491 43 H N 1.484 120.375 119.070 -0.299 0.000 2.944 43 H HA 0.225 4.782 4.556 0.000 0.000 0.278 43 H C -0.557 174.629 175.328 -0.237 0.000 1.083 43 H CA 0.133 55.932 56.048 -0.415 0.000 1.479 43 H CB 0.163 29.627 29.762 -0.496 0.000 1.486 43 H HN 0.023 nan 8.280 nan 0.000 0.493 44 T N 5.185 119.515 114.554 -0.374 0.000 2.797 44 T HA 0.295 4.645 4.350 0.001 0.000 0.279 44 T C -0.642 173.886 174.700 -0.288 0.000 0.991 44 T CA -0.779 61.158 62.100 -0.271 0.000 0.979 44 T CB 1.349 70.116 68.868 -0.168 0.000 0.943 44 T HN 0.532 nan 8.240 nan 0.000 0.444 45 Q N 2.927 122.594 119.800 -0.222 0.000 2.350 45 Q HA 0.480 4.820 4.340 0.001 0.000 0.255 45 Q C -1.036 174.917 176.000 -0.078 0.000 0.951 45 Q CA -0.286 55.423 55.803 -0.157 0.000 0.751 45 Q CB 0.571 29.190 28.738 -0.199 0.000 1.296 45 Q HN 0.667 nan 8.270 nan 0.000 0.453 46 L N 1.563 122.789 121.223 0.006 0.000 3.016 46 L HA 0.398 4.738 4.340 0.001 0.000 0.267 46 L C 0.443 177.451 176.870 0.230 0.000 1.182 46 L CA -0.383 54.496 54.840 0.064 0.000 0.997 46 L CB 1.033 43.093 42.059 0.002 0.000 1.354 46 L HN 0.531 nan 8.230 nan 0.000 0.569 47 S N 0.467 116.281 115.700 0.191 0.000 2.552 47 S HA 0.111 4.581 4.470 0.001 0.000 0.289 47 S C 1.529 176.238 174.600 0.182 0.000 1.304 47 S CA -0.338 57.985 58.200 0.204 0.000 1.063 47 S CB 0.602 63.855 63.200 0.089 0.000 0.848 47 S HN 0.271 nan 8.310 nan 0.000 0.499 48 L N 4.115 125.457 121.223 0.198 0.000 2.079 48 L HA -0.121 4.220 4.340 0.001 0.000 0.210 48 L C 2.643 179.580 176.870 0.111 0.000 1.081 48 L CA 1.693 56.619 54.840 0.143 0.000 0.752 48 L CB -0.843 41.298 42.059 0.137 0.000 0.896 48 L HN 0.863 nan 8.230 nan 0.000 0.433 49 S N -0.258 115.500 115.700 0.096 0.000 2.561 49 S HA 0.141 4.611 4.470 0.001 0.000 0.225 49 S C 1.119 175.767 174.600 0.080 0.000 0.977 49 S CA 0.076 58.321 58.200 0.074 0.000 0.926 49 S CB -0.391 62.839 63.200 0.050 0.000 0.769 49 S HN 0.256 nan 8.310 nan 0.000 0.533 50 A N 2.901 125.778 122.820 0.095 0.000 2.548 50 A HA 0.440 4.760 4.320 0.001 0.000 0.247 50 A C 0.901 178.553 177.584 0.114 0.000 1.067 50 A CA 0.229 52.306 52.037 0.066 0.000 0.757 50 A CB -0.367 18.656 19.000 0.038 0.000 0.996 50 A HN 0.635 nan 8.150 nan 0.000 0.504 51 T N 0.427 115.001 114.554 0.035 0.000 2.881 51 T HA 0.514 4.864 4.350 0.001 0.000 0.278 51 T C 1.518 176.187 174.700 -0.051 0.000 0.982 51 T CA -0.076 62.061 62.100 0.062 0.000 0.989 51 T CB 1.317 70.204 68.868 0.031 0.000 1.058 51 T HN 0.940 nan 8.240 nan 0.000 0.529 52 G N 0.587 109.410 108.800 0.038 0.000 2.469 52 G HA2 -0.206 3.755 3.960 0.001 0.000 0.220 52 G HA3 -0.206 3.755 3.960 0.001 0.000 0.220 52 G C 1.699 176.536 174.900 -0.105 0.000 1.136 52 G CA 0.930 46.002 45.100 -0.047 0.000 0.759 52 G HN 0.710 nan 8.290 nan 0.000 0.562 53 S N 0.307 115.977 115.700 -0.050 0.000 2.382 53 S HA -0.145 4.325 4.470 0.001 0.000 0.228 53 S C 2.357 176.903 174.600 -0.090 0.000 1.027 53 S CA 1.447 59.619 58.200 -0.046 0.000 0.991 53 S CB -0.250 62.942 63.200 -0.015 0.000 0.823 53 S HN 0.561 nan 8.310 nan 0.000 0.469 54 Q N 0.144 119.874 119.800 -0.115 0.000 2.119 54 Q HA -0.024 4.317 4.340 0.001 0.000 0.201 54 Q C 1.962 177.832 176.000 -0.217 0.000 0.972 54 Q CA 0.905 56.624 55.803 -0.139 0.000 0.847 54 Q CB -0.193 28.473 28.738 -0.120 0.000 0.903 54 Q HN 0.440 nan 8.270 nan 0.000 0.433 55 I N 1.272 121.646 120.570 -0.326 0.000 2.315 55 I HA -0.215 3.955 4.170 0.001 0.000 0.248 55 I C 1.524 177.439 176.117 -0.336 0.000 1.117 55 I CA 1.223 62.284 61.300 -0.398 0.000 1.404 55 I CB -1.063 36.535 38.000 -0.671 0.000 1.071 55 I HN 0.178 nan 8.210 nan 0.000 0.419 56 D N 1.004 121.235 120.400 -0.281 0.000 2.123 56 D HA -0.130 4.511 4.640 0.001 0.000 0.196 56 D C 2.452 178.532 176.300 -0.367 0.000 0.992 56 D CA 1.010 54.802 54.000 -0.346 0.000 0.833 56 D CB -0.286 40.469 40.800 -0.074 0.000 0.954 56 D HN 0.132 nan 8.370 nan 0.000 0.455 57 V N 0.999 120.802 119.914 -0.185 0.000 2.343 57 V HA -0.217 3.904 4.120 0.001 0.000 0.247 57 V C 2.528 178.571 176.094 -0.084 0.000 1.051 57 V CA 1.025 63.266 62.300 -0.099 0.000 1.036 57 V CB -0.480 31.314 31.823 -0.048 0.000 0.654 57 V HN 0.123 nan 8.190 nan 0.000 0.451 58 L N -0.167 120.978 121.223 -0.131 0.000 2.013 58 L HA -0.224 4.117 4.340 0.001 0.000 0.212 58 L C 2.413 179.280 176.870 -0.005 0.000 1.073 58 L CA 2.360 57.153 54.840 -0.079 0.000 0.753 58 L CB -0.668 41.261 42.059 -0.217 0.000 0.890 58 L HN 0.382 nan 8.230 nan 0.000 0.432 59 C N -1.008 118.159 119.300 -0.221 0.000 2.446 59 C HA -0.040 4.421 4.460 0.001 0.000 0.277 59 C C 2.989 177.896 174.990 -0.139 0.000 1.275 59 C CA 0.461 59.321 59.018 -0.264 0.000 1.727 59 C CB -1.556 25.794 27.740 -0.651 0.000 2.010 59 C HN 0.715 nan 8.230 nan 0.000 0.486 60 A N 0.831 123.538 122.820 -0.187 0.000 1.902 60 A HA -0.212 4.108 4.320 0.001 0.000 0.217 60 A C 1.983 179.639 177.584 0.120 0.000 1.181 60 A CA 1.771 53.855 52.037 0.077 0.000 0.623 60 A CB -0.561 18.501 19.000 0.104 0.000 0.818 60 A HN 0.716 nan 8.150 nan 0.000 0.443 61 E N -0.226 120.061 120.200 0.145 0.000 2.077 61 E HA -0.103 4.248 4.350 0.001 0.000 0.193 61 E C 2.300 179.024 176.600 0.206 0.000 0.989 61 E CA 0.956 57.494 56.400 0.230 0.000 0.800 61 E CB -0.297 29.566 29.700 0.271 0.000 0.746 61 E HN 0.627 nan 8.360 nan 0.000 0.452 62 A N 1.641 124.607 122.820 0.243 0.000 1.902 62 A HA -0.218 4.103 4.320 0.001 0.000 0.217 62 A C 2.063 179.687 177.584 0.066 0.000 1.181 62 A CA 1.430 53.610 52.037 0.240 0.000 0.623 62 A CB -0.329 18.855 19.000 0.306 0.000 0.818 62 A HN 0.035 nan 8.150 nan 0.000 0.443 63 K N -0.476 119.976 120.400 0.086 0.000 2.057 63 K HA -0.193 4.127 4.320 0.001 0.000 0.207 63 K C 2.119 178.707 176.600 -0.020 0.000 1.049 63 K CA 1.662 57.980 56.287 0.052 0.000 0.931 63 K CB -0.146 32.419 32.500 0.108 0.000 0.714 63 K HN 0.653 nan 8.250 nan 0.000 0.440 64 E N -0.771 119.415 120.200 -0.022 0.000 2.072 64 E HA -0.178 4.172 4.350 0.001 0.000 0.191 64 E C 1.320 177.732 176.600 -0.314 0.000 0.985 64 E CA 1.198 57.513 56.400 -0.142 0.000 0.801 64 E CB 0.073 29.701 29.700 -0.121 0.000 0.750 64 E HN 0.377 nan 8.360 nan 0.000 0.452 65 Y N -0.875 119.207 120.300 -0.364 0.000 2.478 65 Y HA 0.251 4.801 4.550 0.000 0.000 0.261 65 Y C 1.215 176.769 175.900 -0.577 0.000 1.127 65 Y CA 0.532 58.291 58.100 -0.569 0.000 1.288 65 Y CB 1.185 39.044 38.460 -1.001 0.000 1.084 65 Y HN 0.174 nan 8.280 nan 0.000 0.530 66 G N 0.556 109.173 108.800 -0.305 0.000 2.256 66 G HA2 -0.291 3.669 3.960 0.001 0.000 0.272 66 G HA3 -0.291 3.669 3.960 0.001 0.000 0.272 66 G C -0.270 174.549 174.900 -0.136 0.000 1.076 66 G CA -0.413 44.582 45.100 -0.174 0.000 0.882 66 G HN 0.098 nan 8.290 nan 0.000 0.497 67 F N -0.287 119.669 119.950 0.010 0.000 2.490 67 F HA 0.508 5.035 4.527 0.000 0.000 0.336 67 F C 1.824 177.626 175.800 0.004 0.000 1.178 67 F CA -0.055 57.937 58.000 -0.014 0.000 1.301 67 F CB 0.424 39.390 39.000 -0.056 0.000 1.175 67 F HN 0.201 nan 8.300 nan 0.000 0.593 68 A N 0.949 123.900 122.820 0.218 0.000 1.877 68 A HA 0.048 4.368 4.320 0.001 0.000 0.216 68 A C 0.960 178.596 177.584 0.087 0.000 1.186 68 A CA 1.987 54.090 52.037 0.109 0.000 0.620 68 A CB -0.748 18.292 19.000 0.067 0.000 0.822 68 A HN 0.795 nan 8.150 nan 0.000 0.443 69 T N -4.180 110.426 114.554 0.086 0.000 2.816 69 T HA 0.539 4.890 4.350 0.001 0.000 0.299 69 T C -0.562 174.182 174.700 0.072 0.000 1.230 69 T CA -0.180 61.955 62.100 0.058 0.000 1.007 69 T CB 1.112 69.983 68.868 0.004 0.000 1.289 69 T HN 1.038 nan 8.240 nan 0.000 0.508 70 V N -1.267 118.675 119.914 0.047 0.000 2.617 70 V HA 0.802 4.922 4.120 0.001 0.000 0.298 70 V C 0.104 176.167 176.094 -0.051 0.000 1.048 70 V CA -0.980 61.324 62.300 0.007 0.000 0.964 70 V CB 0.753 32.575 31.823 -0.001 0.000 1.004 70 V HN 1.273 nan 8.190 nan 0.000 0.466 71 C N 6.031 125.270 119.300 -0.100 0.000 2.340 71 C HA 0.905 5.365 4.460 0.001 0.000 0.323 71 C C -0.191 174.713 174.990 -0.144 0.000 1.260 71 C CA 0.423 59.367 59.018 -0.124 0.000 1.464 71 C CB -0.241 27.413 27.740 -0.143 0.000 2.156 71 C HN 1.434 nan 8.230 nan 0.000 0.476 72 V N 4.359 124.198 119.914 -0.125 0.000 3.181 72 V HA 0.701 4.821 4.120 0.001 0.000 0.308 72 V C -0.502 175.529 176.094 -0.105 0.000 1.214 72 V CA -1.080 61.167 62.300 -0.088 0.000 1.053 72 V CB 1.409 33.225 31.823 -0.011 0.000 1.069 72 V HN 0.896 nan 8.190 nan 0.000 0.441 73 R N 1.198 121.669 120.500 -0.049 0.000 2.615 73 R HA 0.350 4.691 4.340 0.001 0.000 0.270 73 R C -1.782 174.477 176.300 -0.069 0.000 1.081 73 R CA -1.178 54.867 56.100 -0.093 0.000 1.154 73 R CB 0.492 30.747 30.300 -0.075 0.000 1.063 73 R HN 0.548 nan 8.270 nan 0.000 0.519 74 P HA -0.201 nan 4.420 nan 0.000 0.216 74 P C 0.169 177.415 177.300 -0.091 0.000 1.154 74 P CA 1.423 64.469 63.100 -0.090 0.000 0.865 74 P CB 0.192 31.828 31.700 -0.105 0.000 0.789 75 D N -2.927 117.379 120.400 -0.157 0.000 2.363 75 D HA -0.059 4.581 4.640 0.001 0.000 0.226 75 D C 0.798 176.958 176.300 -0.233 0.000 1.020 75 D CA 0.795 54.665 54.000 -0.217 0.000 0.892 75 D CB -0.162 40.461 40.800 -0.296 0.000 0.900 75 D HN 0.285 nan 8.370 nan 0.000 0.531 76 Y N -0.426 119.848 120.300 -0.044 0.000 2.467 76 Y HA 0.093 4.644 4.550 0.000 0.000 0.250 76 Y C 2.043 177.922 175.900 -0.035 0.000 1.155 76 Y CA -0.383 57.694 58.100 -0.039 0.000 1.249 76 Y CB 0.016 38.446 38.460 -0.051 0.000 1.146 76 Y HN -0.206 nan 8.280 nan 0.000 0.524 77 V N -0.931 119.036 119.914 0.087 0.000 2.287 77 V HA -0.305 3.815 4.120 0.001 0.000 0.248 77 V C 2.481 178.607 176.094 0.053 0.000 1.053 77 V CA 2.344 64.672 62.300 0.046 0.000 1.027 77 V CB -0.782 31.046 31.823 0.008 0.000 0.646 77 V HN 0.419 nan 8.190 nan 0.000 0.447 78 S N -0.757 114.974 115.700 0.051 0.000 2.368 78 S HA -0.254 4.216 4.470 0.001 0.000 0.225 78 S C 2.227 176.871 174.600 0.073 0.000 1.030 78 S CA 1.876 60.106 58.200 0.051 0.000 0.999 78 S CB -0.323 62.900 63.200 0.038 0.000 0.844 78 S HN 0.507 nan 8.310 nan 0.000 0.459 79 R N 0.241 120.802 120.500 0.102 0.000 2.083 79 R HA -0.084 4.257 4.340 0.001 0.000 0.237 79 R C 2.464 178.832 176.300 0.113 0.000 1.137 79 R CA 1.471 57.642 56.100 0.118 0.000 0.951 79 R CB -0.615 29.776 30.300 0.152 0.000 0.851 79 R HN 0.490 nan 8.270 nan 0.000 0.434 80 A N -0.024 122.844 122.820 0.080 0.000 1.898 80 A HA -0.093 4.227 4.320 0.001 0.000 0.216 80 A C 2.257 179.898 177.584 0.095 0.000 1.181 80 A CA 1.403 53.475 52.037 0.060 0.000 0.620 80 A CB -0.511 18.497 19.000 0.012 0.000 0.819 80 A HN 0.210 nan 8.150 nan 0.000 0.442 81 V N 0.149 120.108 119.914 0.074 0.000 2.332 81 V HA -0.336 3.784 4.120 0.001 0.000 0.248 81 V C 2.744 178.884 176.094 0.077 0.000 1.055 81 V CA 2.390 64.729 62.300 0.065 0.000 1.038 81 V CB -0.816 31.034 31.823 0.044 0.000 0.651 81 V HN 0.773 nan 8.190 nan 0.000 0.450 82 Q N -1.132 118.717 119.800 0.082 0.000 2.084 82 Q HA -0.268 4.072 4.340 0.001 0.000 0.202 82 Q C 2.257 178.307 176.000 0.084 0.000 0.978 82 Q CA 2.181 58.025 55.803 0.068 0.000 0.844 82 Q CB -0.269 28.505 28.738 0.061 0.000 0.898 82 Q HN 0.725 nan 8.270 nan 0.000 0.426 83 Y N 0.501 120.808 120.300 0.013 0.000 2.224 83 Y HA -0.150 4.400 4.550 0.001 0.000 0.289 83 Y C 1.470 177.378 175.900 0.013 0.000 1.146 83 Y CA 1.441 59.548 58.100 0.012 0.000 1.182 83 Y CB 0.168 38.634 38.460 0.010 0.000 0.983 83 Y HN 0.118 nan 8.280 nan 0.000 0.524 84 L N 0.274 121.634 121.223 0.228 0.000 2.628 84 L HA 0.083 4.423 4.340 0.001 0.000 0.229 84 L C 0.384 177.301 176.870 0.079 0.000 1.137 84 L CA -0.147 54.791 54.840 0.164 0.000 0.909 84 L CB -0.317 41.827 42.059 0.142 0.000 1.137 84 L HN 0.064 nan 8.230 nan 0.000 0.470 85 Q N 0.734 120.564 119.800 0.050 0.000 2.304 85 Q HA 0.031 4.371 4.340 0.001 0.000 0.315 85 Q C 1.283 177.291 176.000 0.013 0.000 1.075 85 Q CA 1.060 56.877 55.803 0.023 0.000 0.988 85 Q CB 0.276 29.017 28.738 0.005 0.000 1.146 85 Q HN 0.460 nan 8.270 nan 0.000 0.383 86 G N 1.860 110.668 108.800 0.013 0.000 2.148 86 G HA2 -0.305 3.655 3.960 0.001 0.000 0.254 86 G HA3 -0.305 3.655 3.960 0.001 0.000 0.254 86 G C 0.264 175.171 174.900 0.012 0.000 0.981 86 G CA 0.510 45.615 45.100 0.007 0.000 0.670 86 G HN 0.762 nan 8.290 nan 0.000 0.528 87 T N -3.835 110.733 114.554 0.023 0.000 2.919 87 T HA 0.671 5.021 4.350 0.001 0.000 0.282 87 T C 0.754 175.470 174.700 0.027 0.000 1.020 87 T CA -0.147 61.969 62.100 0.027 0.000 0.994 87 T CB 1.735 70.629 68.868 0.044 0.000 1.180 87 T HN -0.062 nan 8.240 nan 0.000 0.566 88 Q N 0.123 119.938 119.800 0.026 0.000 2.280 88 Q HA 0.248 4.588 4.340 0.001 0.000 0.201 88 Q C 0.062 176.085 176.000 0.038 0.000 0.890 88 Q CA -0.004 55.815 55.803 0.027 0.000 0.947 88 Q CB 0.297 29.047 28.738 0.019 0.000 1.081 88 Q HN 0.514 nan 8.270 nan 0.000 0.502 89 V N 1.155 121.099 119.914 0.048 0.000 2.432 89 V HA 0.395 4.515 4.120 0.001 0.000 0.271 89 V C 0.886 177.013 176.094 0.055 0.000 1.046 89 V CA -0.410 61.928 62.300 0.063 0.000 0.945 89 V CB 0.917 32.791 31.823 0.085 0.000 0.992 89 V HN 0.176 nan 8.190 nan 0.000 0.471 90 G N 3.563 112.392 108.800 0.048 0.000 2.547 90 G HA2 0.547 4.507 3.960 0.001 0.000 0.291 90 G HA3 0.547 4.507 3.960 0.001 0.000 0.291 90 G C -0.822 174.094 174.900 0.028 0.000 1.211 90 G CA -0.473 44.647 45.100 0.034 0.000 0.950 90 G HN 0.573 nan 8.290 nan 0.000 0.504 91 V N 0.108 120.031 119.914 0.015 0.000 2.444 91 V HA 0.407 4.527 4.120 0.001 0.000 0.294 91 V C -0.081 176.003 176.094 -0.017 0.000 1.022 91 V CA -0.621 61.680 62.300 0.001 0.000 0.850 91 V CB 1.629 33.457 31.823 0.009 0.000 0.992 91 V HN 0.745 nan 8.190 nan 0.000 0.426 92 T N 3.957 118.489 114.554 -0.038 0.000 2.767 92 T HA 0.300 4.650 4.350 0.001 0.000 0.288 92 T C -0.324 174.331 174.700 -0.076 0.000 0.963 92 T CA -0.147 61.917 62.100 -0.060 0.000 1.019 92 T CB 0.987 69.807 68.868 -0.081 0.000 0.923 92 T HN 0.771 nan 8.240 nan 0.000 0.468 93 C N 5.352 124.608 119.300 -0.074 0.000 2.329 93 C HA 0.716 5.176 4.460 0.001 0.000 0.329 93 C C 0.465 175.382 174.990 -0.122 0.000 1.275 93 C CA -0.731 58.230 59.018 -0.094 0.000 1.726 93 C CB -0.779 26.920 27.740 -0.068 0.000 2.291 93 C HN 0.823 nan 8.230 nan 0.000 0.514 94 V N 6.551 126.350 119.914 -0.191 0.000 2.686 94 V HA 0.584 4.705 4.120 0.001 0.000 0.295 94 V C -0.301 175.723 176.094 -0.117 0.000 1.055 94 V CA -0.079 62.093 62.300 -0.212 0.000 1.050 94 V CB 0.830 32.312 31.823 -0.569 0.000 0.984 94 V HN 0.664 nan 8.190 nan 0.000 0.482 95 I N 4.237 124.782 120.570 -0.041 0.000 2.498 95 I HA 0.605 4.776 4.170 0.001 0.000 0.290 95 I C 1.019 177.109 176.117 -0.046 0.000 1.032 95 I CA 0.358 61.621 61.300 -0.061 0.000 1.073 95 I CB 0.709 38.681 38.000 -0.048 0.000 1.251 95 I HN 1.085 nan 8.210 nan 0.000 0.426 96 G N 5.107 113.788 108.800 -0.198 0.000 2.305 96 G HA2 -0.308 3.652 3.960 0.001 0.000 0.287 96 G HA3 -0.308 3.652 3.960 0.001 0.000 0.287 96 G C -0.264 174.592 174.900 -0.073 0.000 1.036 96 G CA 0.151 45.087 45.100 -0.275 0.000 0.887 96 G HN 0.515 nan 8.290 nan 0.000 0.505 97 F N 1.300 121.098 119.950 -0.253 0.000 2.421 97 F HA 0.588 5.115 4.527 0.001 0.000 0.337 97 F C 1.682 177.433 175.800 -0.083 0.000 1.105 97 F CA -0.567 57.366 58.000 -0.113 0.000 1.049 97 F CB 0.822 39.733 39.000 -0.148 0.000 1.139 97 F HN 0.262 nan 8.300 nan 0.000 0.479 98 H N 2.035 120.822 119.070 -0.472 0.000 2.592 98 H HA 0.184 4.740 4.556 0.001 0.000 0.265 98 H C 0.717 175.843 175.328 -0.336 0.000 0.955 98 H CA 0.619 56.052 56.048 -1.024 0.000 1.175 98 H CB -0.024 29.006 29.762 -1.220 0.000 1.433 98 H HN 0.613 nan 8.280 nan 0.000 0.537 99 E N 1.259 121.131 120.200 -0.547 0.000 2.152 99 E HA 0.049 4.400 4.350 0.001 0.000 0.192 99 E C 1.841 178.288 176.600 -0.255 0.000 0.983 99 E CA 1.262 57.402 56.400 -0.432 0.000 0.818 99 E CB -0.183 29.186 29.700 -0.551 0.000 0.758 99 E HN 0.706 nan 8.360 nan 0.000 0.467 100 G N 0.041 108.780 108.800 -0.101 0.000 2.212 100 G HA2 -0.364 3.596 3.960 0.001 0.000 0.266 100 G HA3 -0.364 3.596 3.960 0.001 0.000 0.266 100 G C 1.256 175.982 174.900 -0.290 0.000 0.978 100 G CA 1.079 46.102 45.100 -0.127 0.000 0.632 100 G HN 0.446 nan 8.290 nan 0.000 0.537 101 T N -2.142 112.169 114.554 -0.405 0.000 3.086 101 T HA 0.418 4.769 4.350 0.001 0.000 0.250 101 T C 0.994 175.429 174.700 -0.442 0.000 1.074 101 T CA 0.004 61.788 62.100 -0.528 0.000 0.988 101 T CB 0.032 68.573 68.868 -0.544 0.000 0.988 101 T HN 0.379 nan 8.240 nan 0.000 0.530 102 Y N 3.964 124.105 120.300 -0.266 0.000 2.811 102 Y HA 0.193 4.743 4.550 0.001 0.000 0.334 102 Y C 1.497 177.292 175.900 -0.175 0.000 1.247 102 Y CA -0.295 57.695 58.100 -0.184 0.000 1.526 102 Y CB 0.044 38.421 38.460 -0.138 0.000 1.284 102 Y HN 0.284 nan 8.280 nan 0.000 0.586 103 S N 0.885 116.598 115.700 0.022 0.000 2.569 103 S HA -0.046 4.425 4.470 0.001 0.000 0.274 103 S C 1.158 175.788 174.600 0.050 0.000 1.353 103 S CA -0.124 58.093 58.200 0.028 0.000 1.023 103 S CB 0.839 64.069 63.200 0.049 0.000 0.876 103 S HN 0.764 nan 8.310 nan 0.000 0.540 104 T N 1.697 116.300 114.554 0.082 0.000 2.720 104 T HA -0.130 4.221 4.350 0.001 0.000 0.268 104 T C 1.207 175.935 174.700 0.048 0.000 1.037 104 T CA 1.785 63.930 62.100 0.075 0.000 1.144 104 T CB -0.654 68.282 68.868 0.114 0.000 0.864 104 T HN 0.698 nan 8.240 nan 0.000 0.444 105 D N 1.271 121.701 120.400 0.049 0.000 2.133 105 D HA -0.112 4.529 4.640 0.001 0.000 0.195 105 D C 2.350 178.661 176.300 0.020 0.000 0.997 105 D CA 1.204 55.224 54.000 0.032 0.000 0.840 105 D CB -0.285 40.535 40.800 0.033 0.000 0.947 105 D HN 0.500 nan 8.370 nan 0.000 0.452 106 Q N 0.330 120.146 119.800 0.027 0.000 2.079 106 Q HA -0.091 4.249 4.340 0.001 0.000 0.200 106 Q C 2.184 178.168 176.000 -0.027 0.000 0.974 106 Q CA 0.989 56.798 55.803 0.011 0.000 0.840 106 Q CB 0.063 28.834 28.738 0.054 0.000 0.898 106 Q HN 0.261 nan 8.270 nan 0.000 0.430 107 K N -0.014 120.375 120.400 -0.018 0.000 2.057 107 K HA -0.129 4.191 4.320 0.001 0.000 0.207 107 K C 2.094 178.674 176.600 -0.033 0.000 1.049 107 K CA 1.361 57.623 56.287 -0.042 0.000 0.931 107 K CB -0.146 32.342 32.500 -0.020 0.000 0.714 107 K HN 0.028 nan 8.250 nan 0.000 0.440 108 V N 0.997 120.902 119.914 -0.014 0.000 2.343 108 V HA -0.263 3.858 4.120 0.001 0.000 0.247 108 V C 2.478 178.561 176.094 -0.018 0.000 1.051 108 V CA 2.042 64.335 62.300 -0.011 0.000 1.036 108 V CB -0.394 31.429 31.823 0.001 0.000 0.654 108 V HN 0.394 nan 8.190 nan 0.000 0.451 109 S N -0.585 115.104 115.700 -0.019 0.000 2.359 109 S HA -0.262 4.208 4.470 0.001 0.000 0.224 109 S C 1.986 176.564 174.600 -0.036 0.000 1.035 109 S CA 2.036 60.223 58.200 -0.023 0.000 1.018 109 S CB -0.289 62.899 63.200 -0.021 0.000 0.876 109 S HN 0.707 nan 8.310 nan 0.000 0.448 110 E N 0.557 120.726 120.200 -0.053 0.000 2.077 110 E HA -0.103 4.247 4.350 0.001 0.000 0.193 110 E C 2.436 179.004 176.600 -0.054 0.000 0.989 110 E CA 1.009 57.368 56.400 -0.069 0.000 0.800 110 E CB -0.345 29.292 29.700 -0.105 0.000 0.746 110 E HN 0.653 nan 8.360 nan 0.000 0.452 111 A N 1.850 124.644 122.820 -0.044 0.000 1.877 111 A HA -0.233 4.087 4.320 0.001 0.000 0.216 111 A C 1.991 179.560 177.584 -0.024 0.000 1.186 111 A CA 1.591 53.608 52.037 -0.033 0.000 0.620 111 A CB -0.330 18.655 19.000 -0.025 0.000 0.822 111 A HN 0.061 nan 8.150 nan 0.000 0.443 112 K N -0.905 119.483 120.400 -0.021 0.000 2.057 112 K HA -0.163 4.157 4.320 0.001 0.000 0.207 112 K C 2.386 178.976 176.600 -0.017 0.000 1.049 112 K CA 1.569 57.847 56.287 -0.015 0.000 0.931 112 K CB -0.184 32.309 32.500 -0.011 0.000 0.714 112 K HN 0.469 nan 8.250 nan 0.000 0.440 113 R N 0.850 121.336 120.500 -0.023 0.000 2.075 113 R HA -0.110 4.230 4.340 0.001 0.000 0.232 113 R C 2.246 178.532 176.300 -0.023 0.000 1.126 113 R CA 1.315 57.401 56.100 -0.024 0.000 0.963 113 R CB -0.207 30.074 30.300 -0.031 0.000 0.858 113 R HN 0.199 nan 8.270 nan 0.000 0.435 114 A N 0.867 123.670 122.820 -0.029 0.000 1.908 114 A HA -0.183 4.137 4.320 0.001 0.000 0.218 114 A C 2.104 179.679 177.584 -0.015 0.000 1.181 114 A CA 1.521 53.542 52.037 -0.026 0.000 0.627 114 A CB -0.360 18.619 19.000 -0.035 0.000 0.818 114 A HN 0.271 nan 8.150 nan 0.000 0.445 115 M N -0.720 118.872 119.600 -0.013 0.000 2.132 115 M HA -0.149 4.331 4.480 0.001 0.000 0.263 115 M C 2.260 178.558 176.300 -0.003 0.000 1.065 115 M CA 1.710 57.007 55.300 -0.006 0.000 1.122 115 M CB -1.510 31.087 32.600 -0.005 0.000 1.365 115 M HN 0.685 nan 8.290 nan 0.000 0.411 116 Q N 0.498 120.295 119.800 -0.005 0.000 2.135 116 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 116 Q C 1.291 177.291 176.000 -0.001 0.000 0.981 116 Q CA 1.348 57.150 55.803 -0.003 0.000 0.856 116 Q CB 0.030 28.764 28.738 -0.005 0.000 0.902 116 Q HN 0.464 nan 8.270 nan 0.000 0.425 117 N N -0.928 117.770 118.700 -0.002 0.000 2.521 117 N HA 0.006 4.747 4.740 0.001 0.000 0.188 117 N C 0.652 176.167 175.510 0.008 0.000 1.146 117 N CA 1.104 54.156 53.050 0.003 0.000 0.893 117 N CB 0.813 39.300 38.487 -0.001 0.000 0.975 117 N HN 0.475 nan 8.380 nan 0.000 0.451 118 G N -0.773 108.031 108.800 0.006 0.000 2.168 118 G HA2 -0.178 3.782 3.960 0.001 0.000 0.197 118 G HA3 -0.178 3.782 3.960 0.001 0.000 0.197 118 G C 0.224 175.130 174.900 0.010 0.000 0.997 118 G CA -0.010 45.096 45.100 0.010 0.000 0.658 118 G HN 0.561 nan 8.290 nan 0.000 0.513 119 A N 0.460 123.282 122.820 0.003 0.000 2.483 119 A HA 0.666 4.986 4.320 0.001 0.000 0.238 119 A C 1.608 179.193 177.584 0.002 0.000 1.070 119 A CA 1.341 53.378 52.037 -0.001 0.000 0.770 119 A CB 0.432 19.425 19.000 -0.012 0.000 1.008 119 A HN 1.656 nan 8.150 nan 0.000 0.497 120 S N 0.417 116.119 115.700 0.003 0.000 2.497 120 S HA 0.207 4.677 4.470 0.001 0.000 0.218 120 S C 0.306 174.909 174.600 0.005 0.000 1.023 120 S CA 0.202 58.407 58.200 0.007 0.000 0.913 120 S CB 0.020 63.228 63.200 0.013 0.000 0.800 120 S HN 0.761 nan 8.310 nan 0.000 0.505 121 E N 0.499 120.694 120.200 -0.007 0.000 2.367 121 E HA 0.631 4.982 4.350 0.001 0.000 0.273 121 E C -1.706 174.879 176.600 -0.025 0.000 0.903 121 E CA -0.768 55.623 56.400 -0.014 0.000 0.764 121 E CB 2.238 31.920 29.700 -0.031 0.000 1.252 121 E HN 0.170 nan 8.360 nan 0.000 0.446 122 L N 1.639 122.849 121.223 -0.021 0.000 2.409 122 L HA 0.421 4.761 4.340 0.001 0.000 0.272 122 L C -1.172 175.684 176.870 -0.022 0.000 0.980 122 L CA -0.931 53.893 54.840 -0.027 0.000 0.826 122 L CB 1.797 43.846 42.059 -0.017 0.000 1.268 122 L HN 0.390 nan 8.230 nan 0.000 0.407 123 D N 4.524 124.903 120.400 -0.034 0.000 2.472 123 D HA 0.381 5.022 4.640 0.001 0.000 0.234 123 D C -0.137 176.181 176.300 0.030 0.000 1.088 123 D CA -0.157 53.837 54.000 -0.009 0.000 0.882 123 D CB 1.252 42.032 40.800 -0.032 0.000 1.037 123 D HN 0.382 nan 8.370 nan 0.000 0.520 124 M N -0.439 119.187 119.600 0.043 0.000 2.314 124 M HA 0.586 5.066 4.480 0.001 0.000 0.342 124 M C -0.760 175.594 176.300 0.091 0.000 1.171 124 M CA -0.825 54.508 55.300 0.055 0.000 1.098 124 M CB 1.361 33.976 32.600 0.026 0.000 1.559 124 M HN -0.180 nan 8.290 nan 0.000 0.459 125 V N 4.021 123.996 119.914 0.103 0.000 2.432 125 V HA 0.267 4.387 4.120 0.001 0.000 0.275 125 V C 0.439 176.581 176.094 0.080 0.000 1.043 125 V CA -0.593 61.773 62.300 0.110 0.000 0.925 125 V CB 1.119 33.004 31.823 0.102 0.000 0.985 125 V HN 1.017 nan 8.190 nan 0.000 0.466 126 M N 4.046 123.712 119.600 0.110 0.000 2.252 126 M HA 0.106 4.586 4.480 0.001 0.000 0.333 126 M C 0.780 177.104 176.300 0.039 0.000 1.111 126 M CA 0.154 55.511 55.300 0.094 0.000 1.140 126 M CB 0.184 32.863 32.600 0.132 0.000 1.538 126 M HN 0.721 nan 8.290 nan 0.000 0.448 127 N N 3.858 122.518 118.700 -0.066 0.000 2.819 127 N HA -0.034 4.706 4.740 0.001 0.000 0.284 127 N C 0.110 175.528 175.510 -0.153 0.000 1.196 127 N CA 0.096 52.964 53.050 -0.303 0.000 1.114 127 N CB -0.151 37.977 38.487 -0.599 0.000 1.437 127 N HN 0.643 nan 8.380 nan 0.000 0.518 128 Y N 1.664 121.922 120.300 -0.069 0.000 2.352 128 Y HA 0.195 4.746 4.550 0.000 0.000 0.292 128 Y C -1.096 174.807 175.900 0.005 0.000 1.136 128 Y CA 0.048 58.144 58.100 -0.006 0.000 1.227 128 Y CB -1.471 36.986 38.460 -0.005 0.000 0.991 128 Y HN 0.265 nan 8.280 nan 0.000 0.545 129 P HA -0.143 nan 4.420 nan 0.000 0.216 129 P C 1.091 178.441 177.300 0.083 0.000 1.153 129 P CA 1.786 64.826 63.100 -0.100 0.000 0.848 129 P CB -0.167 31.372 31.700 -0.269 0.000 0.787 130 W N -0.608 120.644 121.300 -0.080 0.000 2.363 130 W HA -0.055 4.605 4.660 0.000 0.000 0.296 130 W C 2.079 178.571 176.519 -0.045 0.000 1.212 130 W CA 0.398 57.706 57.345 -0.062 0.000 1.260 130 W CB -1.643 27.784 29.460 -0.056 0.000 1.131 130 W HN -0.049 nan 8.180 nan 0.000 0.530 131 L N 0.608 121.974 121.223 0.238 0.000 2.046 131 L HA -0.194 4.146 4.340 0.001 0.000 0.208 131 L C 2.332 179.277 176.870 0.124 0.000 1.077 131 L CA 2.119 57.071 54.840 0.185 0.000 0.747 131 L CB -1.064 41.123 42.059 0.214 0.000 0.896 131 L HN -0.245 nan 8.230 nan 0.000 0.432 132 S N -0.585 115.190 115.700 0.125 0.000 2.399 132 S HA -0.162 4.308 4.470 0.001 0.000 0.231 132 S C 1.594 176.217 174.600 0.038 0.000 1.022 132 S CA 1.313 59.567 58.200 0.090 0.000 0.983 132 S CB -0.355 62.905 63.200 0.100 0.000 0.803 132 S HN 0.564 nan 8.310 nan 0.000 0.480 133 E N 0.752 120.968 120.200 0.028 0.000 2.502 133 E HA 0.136 4.486 4.350 0.001 0.000 0.194 133 E C 0.890 177.411 176.600 -0.132 0.000 1.062 133 E CA 0.478 56.864 56.400 -0.023 0.000 0.867 133 E CB -0.268 29.439 29.700 0.012 0.000 0.888 133 E HN 0.481 nan 8.360 nan 0.000 0.510 134 K N 1.396 121.659 120.400 -0.228 0.000 3.129 134 K HA -0.260 4.060 4.320 0.001 0.000 0.273 134 K C 0.269 176.443 176.600 -0.710 0.000 1.123 134 K CA 1.576 57.487 56.287 -0.626 0.000 0.800 134 K CB -2.917 29.313 32.500 -0.451 0.000 1.238 134 K HN 0.239 nan 8.250 nan 0.000 0.492 135 R N 0.539 120.798 120.500 -0.401 0.000 4.138 135 R HA 0.329 4.669 4.340 0.001 0.000 0.206 135 R C 0.638 176.818 176.300 -0.200 0.000 1.667 135 R CA -0.399 55.516 56.100 -0.308 0.000 1.481 135 R CB -0.239 29.858 30.300 -0.338 0.000 1.388 135 R HN 0.557 nan 8.270 nan 0.000 0.776 136 Y N 0.005 120.259 120.300 -0.078 0.000 2.224 136 Y HA -0.238 4.312 4.550 0.000 0.000 0.289 136 Y C 2.782 178.538 175.900 -0.240 0.000 1.146 136 Y CA 1.606 59.588 58.100 -0.197 0.000 1.182 136 Y CB -0.763 37.547 38.460 -0.251 0.000 0.983 136 Y HN 0.378 nan 8.280 nan 0.000 0.524 137 T N -2.626 111.973 114.554 0.074 0.000 2.788 137 T HA -0.164 4.187 4.350 0.001 0.000 0.268 137 T C 1.475 176.225 174.700 0.084 0.000 1.044 137 T CA 1.604 63.789 62.100 0.143 0.000 1.139 137 T CB -0.353 68.617 68.868 0.169 0.000 0.867 137 T HN 0.202 nan 8.240 nan 0.000 0.454 138 D N 1.081 121.433 120.400 -0.080 0.000 2.123 138 D HA -0.006 4.634 4.640 0.001 0.000 0.200 138 D C 2.398 178.750 176.300 0.087 0.000 0.976 138 D CA 0.792 54.667 54.000 -0.208 0.000 0.831 138 D CB -0.379 39.914 40.800 -0.845 0.000 0.974 138 D HN 0.318 nan 8.370 nan 0.000 0.469 139 V N 1.127 121.142 119.914 0.168 0.000 2.295 139 V HA -0.240 3.880 4.120 0.001 0.000 0.246 139 V C 2.218 178.402 176.094 0.150 0.000 1.049 139 V CA 1.330 63.777 62.300 0.244 0.000 1.024 139 V CB -0.600 31.339 31.823 0.193 0.000 0.648 139 V HN 0.076 nan 8.190 nan 0.000 0.447 140 F N 1.616 121.529 119.950 -0.063 0.000 2.102 140 F HA -0.239 4.289 4.527 0.001 0.000 0.298 140 F C 2.618 178.442 175.800 0.040 0.000 1.105 140 F CA 2.469 60.426 58.000 -0.071 0.000 1.239 140 F CB -0.759 38.149 39.000 -0.154 0.000 0.991 140 F HN 0.203 nan 8.300 nan 0.000 0.474 141 Q N -0.010 119.869 119.800 0.131 0.000 2.170 141 Q HA -0.217 4.124 4.340 0.001 0.000 0.203 141 Q C 1.755 177.760 176.000 0.008 0.000 0.976 141 Q CA 1.933 57.768 55.803 0.053 0.000 0.858 141 Q CB -1.515 27.299 28.738 0.126 0.000 0.907 141 Q HN 0.650 nan 8.270 nan 0.000 0.433 142 D N -0.214 120.235 120.400 0.082 0.000 2.097 142 D HA -0.090 4.550 4.640 0.001 0.000 0.195 142 D C 1.711 178.012 176.300 0.003 0.000 0.989 142 D CA 1.511 55.570 54.000 0.099 0.000 0.827 142 D CB -0.125 40.804 40.800 0.214 0.000 0.966 142 D HN 0.590 nan 8.370 nan 0.000 0.456 143 I N -0.441 120.098 120.570 -0.051 0.000 2.202 143 I HA -0.180 3.991 4.170 0.001 0.000 0.242 143 I C 2.483 178.505 176.117 -0.158 0.000 1.091 143 I CA 0.668 61.911 61.300 -0.095 0.000 1.368 143 I CB -0.242 37.698 38.000 -0.101 0.000 1.058 143 I HN -0.038 nan 8.210 nan 0.000 0.410 144 R N 1.545 121.867 120.500 -0.296 0.000 2.091 144 R HA -0.155 4.185 4.340 0.001 0.000 0.238 144 R C 2.233 178.462 176.300 -0.119 0.000 1.136 144 R CA 1.842 57.775 56.100 -0.279 0.000 0.959 144 R CB -0.678 29.361 30.300 -0.434 0.000 0.856 144 R HN 0.388 nan 8.270 nan 0.000 0.437 145 A N -0.526 122.249 122.820 -0.075 0.000 1.902 145 A HA -0.100 4.220 4.320 0.001 0.000 0.217 145 A C 2.299 179.870 177.584 -0.022 0.000 1.181 145 A CA 1.750 53.770 52.037 -0.027 0.000 0.623 145 A CB -0.644 18.356 19.000 0.001 0.000 0.818 145 A HN 0.187 nan 8.150 nan 0.000 0.443 146 V N 0.089 119.987 119.914 -0.027 0.000 2.358 146 V HA -0.239 3.881 4.120 0.001 0.000 0.246 146 V C 2.643 178.725 176.094 -0.021 0.000 1.047 146 V CA 2.316 64.604 62.300 -0.020 0.000 1.035 146 V CB -0.857 30.956 31.823 -0.017 0.000 0.658 146 V HN 0.677 nan 8.190 nan 0.000 0.452 147 R N 0.644 121.124 120.500 -0.033 0.000 2.091 147 R HA -0.137 4.203 4.340 0.001 0.000 0.238 147 R C 2.004 178.296 176.300 -0.014 0.000 1.136 147 R CA 1.916 58.002 56.100 -0.025 0.000 0.959 147 R CB -0.691 29.583 30.300 -0.042 0.000 0.856 147 R HN 0.504 nan 8.270 nan 0.000 0.437 148 L N -0.379 120.835 121.223 -0.016 0.000 2.240 148 L HA 0.111 4.451 4.340 0.001 0.000 0.211 148 L C 2.366 179.235 176.870 -0.001 0.000 1.106 148 L CA 0.864 55.701 54.840 -0.005 0.000 0.793 148 L CB -0.442 41.616 42.059 -0.002 0.000 0.927 148 L HN 0.309 nan 8.230 nan 0.000 0.446 149 A N 0.054 122.871 122.820 -0.004 0.000 2.066 149 A HA 0.262 4.583 4.320 0.001 0.000 0.218 149 A C 1.421 179.004 177.584 -0.002 0.000 1.157 149 A CA 1.146 53.182 52.037 -0.003 0.000 0.670 149 A CB -0.193 18.804 19.000 -0.005 0.000 0.804 149 A HN 0.301 nan 8.150 nan 0.000 0.453 150 A N -0.456 122.362 122.820 -0.002 0.000 3.317 150 A HA 0.511 4.831 4.320 0.001 0.000 0.307 150 A C 0.623 178.210 177.584 0.005 0.000 1.003 150 A CA -0.409 51.629 52.037 0.000 0.000 0.882 150 A CB 0.118 19.116 19.000 -0.002 0.000 1.136 150 A HN 0.287 nan 8.150 nan 0.000 0.488 151 K N 0.613 121.017 120.400 0.007 0.000 2.209 151 K HA -0.135 4.185 4.320 0.001 0.000 0.204 151 K C 0.960 177.568 176.600 0.014 0.000 1.048 151 K CA 1.583 57.876 56.287 0.011 0.000 0.940 151 K CB 0.135 32.642 32.500 0.011 0.000 0.729 151 K HN 0.776 nan 8.250 nan 0.000 0.451 152 D N 0.210 120.618 120.400 0.013 0.000 2.349 152 D HA 0.012 4.652 4.640 0.001 0.000 0.215 152 D C 0.430 176.742 176.300 0.019 0.000 1.016 152 D CA -0.025 53.984 54.000 0.016 0.000 0.870 152 D CB -0.013 40.795 40.800 0.014 0.000 0.917 152 D HN 0.016 nan 8.370 nan 0.000 0.524 153 A N 0.756 123.587 122.820 0.017 0.000 2.351 153 A HA 0.449 4.770 4.320 0.001 0.000 0.257 153 A C 0.333 177.937 177.584 0.034 0.000 1.087 153 A CA -0.560 51.489 52.037 0.020 0.000 0.798 153 A CB 0.290 19.297 19.000 0.012 0.000 1.033 153 A HN 0.219 nan 8.150 nan 0.000 0.488 154 I N 1.663 122.258 120.570 0.042 0.000 2.379 154 I HA 0.098 4.268 4.170 0.001 0.000 0.290 154 I C -0.391 175.766 176.117 0.066 0.000 1.063 154 I CA -0.025 61.319 61.300 0.073 0.000 1.351 154 I CB 0.611 38.666 38.000 0.091 0.000 1.410 154 I HN 0.494 nan 8.210 nan 0.000 0.505 155 L N 9.272 130.544 121.223 0.082 0.000 2.272 155 L HA 0.419 4.759 4.340 0.001 0.000 0.289 155 L C -0.605 176.328 176.870 0.105 0.000 1.032 155 L CA -0.071 54.808 54.840 0.065 0.000 0.810 155 L CB 0.538 42.623 42.059 0.043 0.000 1.205 155 L HN 0.407 nan 8.230 nan 0.000 0.422 156 K N 4.819 125.265 120.400 0.077 0.000 2.221 156 K HA 0.635 4.955 4.320 0.001 0.000 0.258 156 K C -1.345 175.299 176.600 0.073 0.000 0.944 156 K CA -0.933 55.414 56.287 0.099 0.000 0.823 156 K CB 2.486 35.002 32.500 0.026 0.000 1.113 156 K HN 0.354 nan 8.250 nan 0.000 0.431 157 V N 4.487 124.452 119.914 0.086 0.000 2.357 157 V HA 0.310 4.431 4.120 0.001 0.000 0.284 157 V C 0.020 176.161 176.094 0.079 0.000 1.018 157 V CA -0.841 61.503 62.300 0.073 0.000 0.841 157 V CB 0.979 32.840 31.823 0.063 0.000 0.991 157 V HN 0.652 nan 8.190 nan 0.000 0.437 158 I N 5.662 126.284 120.570 0.086 0.000 2.396 158 I HA 0.155 4.325 4.170 0.001 0.000 0.289 158 I C 1.178 177.340 176.117 0.074 0.000 1.056 158 I CA -0.021 61.329 61.300 0.084 0.000 1.365 158 I CB 1.009 39.077 38.000 0.114 0.000 1.407 158 I HN 0.596 nan 8.210 nan 0.000 0.509 159 L N 4.161 125.410 121.223 0.043 0.000 2.179 159 L HA 0.029 4.370 4.340 0.001 0.000 0.208 159 L C 0.713 177.531 176.870 -0.088 0.000 1.096 159 L CA 0.321 55.174 54.840 0.022 0.000 0.779 159 L CB -0.353 41.716 42.059 0.017 0.000 0.922 159 L HN 0.677 nan 8.230 nan 0.000 0.443 160 E N 0.802 120.922 120.200 -0.134 0.000 2.313 160 E HA -0.200 4.150 4.350 0.001 0.000 0.190 160 E C 1.104 177.551 176.600 -0.256 0.000 1.406 160 E CA 0.590 56.821 56.400 -0.280 0.000 0.668 160 E CB -0.954 28.355 29.700 -0.652 0.000 1.135 160 E HN 0.562 nan 8.360 nan 0.000 0.375 161 T N -2.234 112.245 114.554 -0.125 0.000 2.849 161 T HA -0.269 4.081 4.350 0.001 0.000 0.270 161 T C 1.843 176.493 174.700 -0.083 0.000 1.066 161 T CA 1.383 63.435 62.100 -0.079 0.000 1.130 161 T CB -0.443 68.404 68.868 -0.035 0.000 0.864 161 T HN 0.565 nan 8.240 nan 0.000 0.481 162 S N 1.444 117.084 115.700 -0.102 0.000 2.440 162 S HA -0.134 4.337 4.470 0.001 0.000 0.238 162 S C 1.837 176.387 174.600 -0.082 0.000 1.010 162 S CA 0.603 58.756 58.200 -0.080 0.000 0.972 162 S CB -0.434 62.721 63.200 -0.076 0.000 0.774 162 S HN 0.512 nan 8.310 nan 0.000 0.501 163 Q N 0.439 120.155 119.800 -0.140 0.000 2.282 163 Q HA 0.473 4.813 4.340 0.001 0.000 0.206 163 Q C -0.146 175.833 176.000 -0.035 0.000 0.878 163 Q CA 0.122 55.864 55.803 -0.101 0.000 0.944 163 Q CB 0.412 29.026 28.738 -0.207 0.000 1.100 163 Q HN 0.568 nan 8.270 nan 0.000 0.509 164 L N 0.621 121.824 121.223 -0.034 0.000 2.370 164 L HA 0.444 4.784 4.340 0.001 0.000 0.266 164 L C 0.498 177.381 176.870 0.021 0.000 1.002 164 L CA -0.936 53.910 54.840 0.010 0.000 0.818 164 L CB 1.944 44.008 42.059 0.008 0.000 1.325 164 L HN -0.090 nan 8.230 nan 0.000 0.418 165 T N -1.598 112.980 114.554 0.040 0.000 2.788 165 T HA 0.366 4.716 4.350 0.001 0.000 0.287 165 T C 1.202 175.933 174.700 0.050 0.000 1.007 165 T CA 0.044 62.170 62.100 0.043 0.000 1.005 165 T CB 1.497 70.394 68.868 0.049 0.000 1.012 165 T HN 0.664 nan 8.240 nan 0.000 0.530 166 A N 0.815 123.668 122.820 0.056 0.000 1.908 166 A HA -0.104 4.216 4.320 0.001 0.000 0.218 166 A C 2.075 179.707 177.584 0.081 0.000 1.181 166 A CA 1.815 53.894 52.037 0.070 0.000 0.627 166 A CB -1.136 17.918 19.000 0.089 0.000 0.818 166 A HN 0.912 nan 8.150 nan 0.000 0.445 167 D N -0.380 120.067 120.400 0.079 0.000 2.149 167 D HA -0.131 4.509 4.640 0.001 0.000 0.198 167 D C 1.938 178.290 176.300 0.086 0.000 0.990 167 D CA 1.469 55.519 54.000 0.083 0.000 0.839 167 D CB -0.334 40.512 40.800 0.076 0.000 0.948 167 D HN 0.672 nan 8.370 nan 0.000 0.460 168 E N 0.006 120.259 120.200 0.088 0.000 2.106 168 E HA -0.083 4.267 4.350 0.001 0.000 0.192 168 E C 2.331 178.980 176.600 0.081 0.000 0.984 168 E CA 0.320 56.780 56.400 0.100 0.000 0.806 168 E CB 0.049 29.809 29.700 0.100 0.000 0.750 168 E HN 0.315 nan 8.360 nan 0.000 0.458 169 I N 0.964 121.571 120.570 0.063 0.000 2.226 169 I HA -0.290 3.880 4.170 0.001 0.000 0.245 169 I C 2.298 178.445 176.117 0.050 0.000 1.100 169 I CA 1.082 62.412 61.300 0.050 0.000 1.374 169 I CB -0.257 37.767 38.000 0.040 0.000 1.057 169 I HN 0.108 nan 8.210 nan 0.000 0.413 170 I N 0.874 121.478 120.570 0.057 0.000 2.163 170 I HA -0.331 3.840 4.170 0.001 0.000 0.243 170 I C 2.829 178.965 176.117 0.032 0.000 1.085 170 I CA 1.556 62.887 61.300 0.052 0.000 1.347 170 I CB -0.557 37.485 38.000 0.071 0.000 1.044 170 I HN 0.200 nan 8.210 nan 0.000 0.408 171 A N 0.917 123.751 122.820 0.024 0.000 1.908 171 A HA -0.154 4.166 4.320 0.001 0.000 0.218 171 A C 2.452 180.024 177.584 -0.020 0.000 1.181 171 A CA 2.008 54.026 52.037 -0.033 0.000 0.627 171 A CB -1.517 17.472 19.000 -0.020 0.000 0.818 171 A HN 0.484 nan 8.150 nan 0.000 0.445 172 G N -1.037 107.783 108.800 0.033 0.000 2.422 172 G HA2 -0.260 3.700 3.960 0.001 0.000 0.218 172 G HA3 -0.260 3.700 3.960 0.001 0.000 0.218 172 G C 1.571 176.491 174.900 0.033 0.000 1.146 172 G CA 1.327 46.453 45.100 0.043 0.000 0.769 172 G HN 0.532 nan 8.290 nan 0.000 0.547 173 C N -0.214 119.106 119.300 0.033 0.000 2.446 173 C HA 0.039 4.499 4.460 0.001 0.000 0.277 173 C C 3.064 178.078 174.990 0.041 0.000 1.275 173 C CA 0.616 59.656 59.018 0.037 0.000 1.727 173 C CB -0.848 26.912 27.740 0.034 0.000 2.010 173 C HN 0.289 nan 8.230 nan 0.000 0.486 174 V N 1.105 121.039 119.914 0.034 0.000 2.295 174 V HA -0.222 3.898 4.120 0.001 0.000 0.246 174 V C 2.352 178.489 176.094 0.072 0.000 1.049 174 V CA 1.920 64.256 62.300 0.059 0.000 1.024 174 V CB -0.701 31.158 31.823 0.060 0.000 0.648 174 V HN 0.531 nan 8.190 nan 0.000 0.447 175 L N -0.153 121.057 121.223 -0.021 0.000 2.012 175 L HA -0.181 4.160 4.340 0.001 0.000 0.210 175 L C 2.650 179.578 176.870 0.097 0.000 1.073 175 L CA 1.835 56.647 54.840 -0.047 0.000 0.748 175 L CB -0.688 41.267 42.059 -0.173 0.000 0.891 175 L HN 0.291 nan 8.230 nan 0.000 0.431 176 S N -0.975 114.759 115.700 0.058 0.000 2.356 176 S HA -0.217 4.253 4.470 0.001 0.000 0.223 176 S C 2.205 176.848 174.600 0.072 0.000 1.032 176 S CA 1.661 59.893 58.200 0.054 0.000 1.005 176 S CB -0.268 62.962 63.200 0.049 0.000 0.867 176 S HN 0.410 nan 8.310 nan 0.000 0.449 177 S N 1.086 116.836 115.700 0.084 0.000 2.368 177 S HA 0.060 4.530 4.470 0.001 0.000 0.225 177 S C 1.762 176.439 174.600 0.130 0.000 1.030 177 S CA 0.832 59.082 58.200 0.084 0.000 0.999 177 S CB -0.405 62.835 63.200 0.068 0.000 0.844 177 S HN 0.425 nan 8.310 nan 0.000 0.459 178 L N 0.890 122.239 121.223 0.210 0.000 2.217 178 L HA 0.043 4.383 4.340 0.001 0.000 0.211 178 L C 2.688 179.800 176.870 0.404 0.000 1.107 178 L CA 0.934 55.962 54.840 0.313 0.000 0.783 178 L CB -0.510 41.797 42.059 0.413 0.000 0.919 178 L HN 0.395 nan 8.230 nan 0.000 0.442 179 A N -0.471 122.535 122.820 0.309 0.000 2.119 179 A HA 0.200 4.521 4.320 0.001 0.000 0.216 179 A C 1.736 179.316 177.584 -0.006 0.000 1.152 179 A CA 1.054 53.086 52.037 -0.008 0.000 0.708 179 A CB -0.270 18.532 19.000 -0.329 0.000 0.805 179 A HN 0.512 nan 8.150 nan 0.000 0.460 180 G N -2.514 106.317 108.800 0.051 0.000 2.159 180 G HA2 0.212 4.173 3.960 0.001 0.000 0.170 180 G HA3 0.212 4.173 3.960 0.001 0.000 0.170 180 G C 0.323 175.240 174.900 0.028 0.000 1.007 180 G CA 0.049 45.172 45.100 0.038 0.000 0.672 180 G HN 1.443 nan 8.290 nan 0.000 0.507 181 A N 0.299 123.137 122.820 0.030 0.000 2.498 181 A HA 0.510 4.831 4.320 0.001 0.000 0.239 181 A C 1.191 178.798 177.584 0.037 0.000 1.068 181 A CA 0.910 52.971 52.037 0.040 0.000 0.766 181 A CB 0.296 19.325 19.000 0.049 0.000 1.003 181 A HN 0.240 nan 8.150 nan 0.000 0.497 182 D N -0.196 120.242 120.400 0.063 0.000 2.249 182 D HA 0.065 4.705 4.640 0.001 0.000 0.205 182 D C -0.576 175.685 176.300 -0.065 0.000 0.962 182 D CA 1.614 55.631 54.000 0.029 0.000 0.860 182 D CB 0.146 41.016 40.800 0.116 0.000 0.955 182 D HN 0.612 nan 8.370 nan 0.000 0.505 183 Y N -0.328 119.977 120.300 0.009 0.000 2.534 183 Y HA 0.266 4.816 4.550 0.000 0.000 0.345 183 Y C -0.280 175.626 175.900 0.011 0.000 1.031 183 Y CA -1.295 56.809 58.100 0.006 0.000 1.022 183 Y CB 2.058 40.520 38.460 0.003 0.000 1.292 183 Y HN -0.337 nan 8.280 nan 0.000 0.459 184 V N 0.243 120.259 119.914 0.170 0.000 2.547 184 V HA 0.709 4.829 4.120 0.001 0.000 0.299 184 V C -0.783 175.388 176.094 0.128 0.000 1.040 184 V CA -1.071 61.301 62.300 0.120 0.000 0.913 184 V CB 1.609 33.475 31.823 0.071 0.000 0.992 184 V HN 0.766 nan 8.190 nan 0.000 0.449 185 K N 2.021 122.476 120.400 0.091 0.000 2.371 185 K HA 0.490 4.810 4.320 0.001 0.000 0.251 185 K C 1.107 177.735 176.600 0.047 0.000 0.934 185 K CA 0.070 56.397 56.287 0.067 0.000 0.798 185 K CB 2.398 34.930 32.500 0.053 0.000 1.204 185 K HN 0.977 nan 8.250 nan 0.000 0.427 186 T N -0.614 113.960 114.554 0.034 0.000 2.674 186 T HA -0.005 4.345 4.350 0.001 0.000 0.265 186 T C 0.438 175.142 174.700 0.006 0.000 1.039 186 T CA 0.748 62.858 62.100 0.016 0.000 1.150 186 T CB -0.127 68.747 68.868 0.010 0.000 0.864 186 T HN 0.405 nan 8.240 nan 0.000 0.427 187 S N -0.034 115.681 115.700 0.026 0.000 2.550 187 S HA 0.491 4.961 4.470 0.001 0.000 0.270 187 S C 0.843 175.499 174.600 0.094 0.000 1.145 187 S CA -0.306 57.910 58.200 0.026 0.000 0.852 187 S CB 1.936 65.144 63.200 0.013 0.000 1.119 187 S HN 0.578 nan 8.310 nan 0.000 0.465 188 T N -1.516 113.100 114.554 0.104 0.000 3.035 188 T HA 0.329 4.680 4.350 0.001 0.000 0.259 188 T C 1.562 176.479 174.700 0.361 0.000 1.078 188 T CA 0.997 63.236 62.100 0.231 0.000 1.132 188 T CB -0.470 68.375 68.868 -0.039 0.000 0.900 188 T HN 1.841 nan 8.240 nan 0.000 0.480 189 G N 0.570 109.483 108.800 0.188 0.000 2.179 189 G HA2 -0.237 3.723 3.960 0.001 0.000 0.260 189 G HA3 -0.237 3.723 3.960 0.001 0.000 0.260 189 G C 0.369 175.253 174.900 -0.026 0.000 0.977 189 G CA 0.308 45.466 45.100 0.098 0.000 0.641 189 G HN 0.547 nan 8.290 nan 0.000 0.533 190 F N 0.093 119.965 119.950 -0.130 0.000 2.706 190 F HA 0.453 4.981 4.527 0.001 0.000 0.313 190 F C 1.053 176.699 175.800 -0.257 0.000 1.096 190 F CA 0.023 57.855 58.000 -0.281 0.000 1.219 190 F CB 0.928 39.568 39.000 -0.600 0.000 1.051 190 F HN 0.161 nan 8.300 nan 0.000 0.568 191 N N 0.577 119.280 118.700 0.005 0.000 2.751 191 N HA 0.434 5.174 4.740 0.001 0.000 0.234 191 N C -0.259 175.238 175.510 -0.021 0.000 1.403 191 N CA 0.778 53.836 53.050 0.012 0.000 0.747 191 N CB 0.345 38.887 38.487 0.093 0.000 1.326 191 N HN 0.325 nan 8.380 nan 0.000 0.532 192 G N 1.879 110.659 108.800 -0.033 0.000 2.710 192 G HA2 -0.168 3.792 3.960 0.001 0.000 0.668 192 G HA3 -0.168 3.792 3.960 0.001 0.000 0.668 192 G C -2.692 172.184 174.900 -0.041 0.000 1.320 192 G CA -0.995 44.083 45.100 -0.037 0.000 0.860 192 G HN 0.381 nan 8.290 nan 0.000 0.538 193 P HA 0.437 nan 4.420 nan 0.000 0.268 193 P C 0.968 178.251 177.300 -0.029 0.000 1.208 193 P CA 0.794 63.875 63.100 -0.031 0.000 0.777 193 P CB 0.489 32.174 31.700 -0.025 0.000 0.875 194 G N 0.320 109.106 108.800 -0.023 0.000 2.714 194 G HA2 0.517 4.478 3.960 0.001 0.000 0.197 194 G HA3 0.517 4.478 3.960 0.001 0.000 0.197 194 G C -0.605 174.288 174.900 -0.011 0.000 1.449 194 G CA -0.286 44.805 45.100 -0.015 0.000 1.065 194 G HN 0.664 nan 8.290 nan 0.000 0.575 195 A N -0.364 122.452 122.820 -0.006 0.000 2.511 195 A HA 0.516 4.836 4.320 0.001 0.000 0.242 195 A C 0.685 178.267 177.584 -0.002 0.000 1.069 195 A CA 0.680 52.715 52.037 -0.003 0.000 0.763 195 A CB -0.193 18.806 19.000 -0.000 0.000 1.001 195 A HN 1.623 nan 8.150 nan 0.000 0.498 196 S N 1.612 117.313 115.700 0.001 0.000 2.599 196 S HA 0.531 5.001 4.470 0.001 0.000 0.294 196 S C 0.954 175.560 174.600 0.009 0.000 1.094 196 S CA -0.158 58.044 58.200 0.004 0.000 0.931 196 S CB 1.043 64.245 63.200 0.004 0.000 1.093 196 S HN 1.099 nan 8.310 nan 0.000 0.488 197 I N -1.277 119.300 120.570 0.012 0.000 2.264 197 I HA -0.131 4.040 4.170 0.001 0.000 0.248 197 I C 1.906 178.034 176.117 0.019 0.000 1.111 197 I CA 1.493 62.804 61.300 0.017 0.000 1.382 197 I CB -0.719 37.293 38.000 0.020 0.000 1.060 197 I HN 0.589 nan 8.210 nan 0.000 0.418 198 E N 1.849 122.059 120.200 0.016 0.000 2.051 198 E HA -0.170 4.181 4.350 0.001 0.000 0.192 198 E C 2.062 178.672 176.600 0.016 0.000 0.991 198 E CA 1.605 58.015 56.400 0.017 0.000 0.799 198 E CB -0.298 29.413 29.700 0.018 0.000 0.748 198 E HN 0.523 nan 8.360 nan 0.000 0.449 199 N N -0.190 118.519 118.700 0.014 0.000 2.171 199 N HA -0.084 4.656 4.740 0.001 0.000 0.184 199 N C 1.820 177.338 175.510 0.014 0.000 1.021 199 N CA 0.814 53.873 53.050 0.014 0.000 0.854 199 N CB -0.240 38.253 38.487 0.010 0.000 0.994 199 N HN 0.017 nan 8.380 nan 0.000 0.426 200 V N 0.945 120.867 119.914 0.013 0.000 2.343 200 V HA -0.170 3.950 4.120 0.001 0.000 0.247 200 V C 2.209 178.312 176.094 0.016 0.000 1.051 200 V CA 1.517 63.824 62.300 0.011 0.000 1.036 200 V CB -0.633 31.195 31.823 0.007 0.000 0.654 200 V HN 0.258 nan 8.190 nan 0.000 0.451 201 S N 0.056 115.772 115.700 0.027 0.000 2.368 201 S HA -0.163 4.307 4.470 0.001 0.000 0.225 201 S C 1.871 176.484 174.600 0.022 0.000 1.030 201 S CA 1.663 59.889 58.200 0.043 0.000 0.999 201 S CB -0.400 62.824 63.200 0.041 0.000 0.844 201 S HN 0.457 nan 8.310 nan 0.000 0.459 202 L N 1.766 122.992 121.223 0.005 0.000 1.994 202 L HA -0.022 4.319 4.340 0.001 0.000 0.208 202 L C 2.157 179.029 176.870 0.004 0.000 1.071 202 L CA 1.824 56.659 54.840 -0.009 0.000 0.745 202 L CB -0.677 41.384 42.059 0.002 0.000 0.892 202 L HN 0.272 nan 8.230 nan 0.000 0.431 203 M N -1.139 118.468 119.600 0.013 0.000 2.108 203 M HA -0.231 4.249 4.480 0.001 0.000 0.261 203 M C 2.248 178.554 176.300 0.011 0.000 1.066 203 M CA 2.048 57.357 55.300 0.015 0.000 1.107 203 M CB -0.458 32.153 32.600 0.018 0.000 1.356 203 M HN 0.274 nan 8.290 nan 0.000 0.406 204 S N 0.452 116.158 115.700 0.010 0.000 2.368 204 S HA -0.099 4.372 4.470 0.001 0.000 0.225 204 S C 2.117 176.746 174.600 0.048 0.000 1.030 204 S CA 1.334 59.542 58.200 0.013 0.000 0.999 204 S CB -0.436 62.774 63.200 0.016 0.000 0.844 204 S HN 0.576 nan 8.310 nan 0.000 0.459 205 A N 1.134 123.980 122.820 0.043 0.000 1.902 205 A HA -0.051 4.270 4.320 0.001 0.000 0.217 205 A C 2.332 179.923 177.584 0.012 0.000 1.181 205 A CA 1.545 53.595 52.037 0.023 0.000 0.623 205 A CB -0.861 18.123 19.000 -0.028 0.000 0.818 205 A HN 0.350 nan 8.150 nan 0.000 0.443 206 V N -0.905 119.015 119.914 0.011 0.000 2.307 206 V HA -0.304 3.816 4.120 0.001 0.000 0.245 206 V C 2.643 178.751 176.094 0.022 0.000 1.045 206 V CA 2.021 64.332 62.300 0.019 0.000 1.024 206 V CB -1.212 30.626 31.823 0.025 0.000 0.651 206 V HN 0.698 nan 8.190 nan 0.000 0.449 207 C N 0.026 119.336 119.300 0.017 0.000 2.429 207 C HA -0.149 4.311 4.460 0.001 0.000 0.277 207 C C 2.644 177.642 174.990 0.012 0.000 1.262 207 C CA 1.134 60.157 59.018 0.009 0.000 1.733 207 C CB -0.971 26.762 27.740 -0.011 0.000 2.010 207 C HN 0.624 nan 8.230 nan 0.000 0.483 208 D N 1.000 121.414 120.400 0.024 0.000 2.178 208 D HA -0.105 4.536 4.640 0.001 0.000 0.201 208 D C 2.273 178.590 176.300 0.028 0.000 0.980 208 D CA 1.711 55.732 54.000 0.035 0.000 0.842 208 D CB -0.096 40.745 40.800 0.069 0.000 0.948 208 D HN 0.591 nan 8.370 nan 0.000 0.472 209 S N -0.994 114.720 115.700 0.025 0.000 2.489 209 S HA 0.030 4.500 4.470 0.001 0.000 0.228 209 S C 1.058 175.672 174.600 0.024 0.000 0.995 209 S CA -0.149 58.064 58.200 0.022 0.000 0.934 209 S CB -0.216 62.998 63.200 0.022 0.000 0.771 209 S HN 0.150 nan 8.310 nan 0.000 0.522 210 L N 0.470 121.708 121.223 0.026 0.000 2.421 210 L HA 0.549 4.889 4.340 0.001 0.000 0.263 210 L C 2.133 179.018 176.870 0.024 0.000 1.122 210 L CA -0.043 54.815 54.840 0.029 0.000 0.804 210 L CB 0.583 42.665 42.059 0.038 0.000 1.150 210 L HN 0.294 nan 8.230 nan 0.000 0.457 211 Q N 1.200 121.015 119.800 0.026 0.000 2.096 211 Q HA -0.028 4.313 4.340 0.001 0.000 0.197 211 Q C 1.117 177.129 176.000 0.022 0.000 0.964 211 Q CA 1.149 56.965 55.803 0.022 0.000 0.838 211 Q CB -0.642 28.109 28.738 0.021 0.000 0.906 211 Q HN 0.821 nan 8.270 nan 0.000 0.444 212 S N 0.434 116.152 115.700 0.030 0.000 2.562 212 S HA 0.486 4.956 4.470 0.001 0.000 0.281 212 S C 0.211 174.818 174.600 0.011 0.000 1.333 212 S CA 0.150 58.367 58.200 0.029 0.000 1.052 212 S CB 0.710 63.940 63.200 0.049 0.000 0.884 212 S HN 0.857 nan 8.310 nan 0.000 0.506 213 E N 1.531 121.729 120.200 -0.002 0.000 2.129 213 E HA 0.498 4.849 4.350 0.001 0.000 0.283 213 E C -0.236 176.330 176.600 -0.057 0.000 1.080 213 E CA -0.804 55.578 56.400 -0.030 0.000 0.867 213 E CB 0.199 29.879 29.700 -0.032 0.000 1.056 213 E HN 0.707 nan 8.360 nan 0.000 0.404 214 T N 2.973 117.477 114.554 -0.082 0.000 2.991 214 T HA 0.532 4.882 4.350 0.001 0.000 0.303 214 T C -0.199 174.383 174.700 -0.196 0.000 1.015 214 T CA -0.654 61.371 62.100 -0.126 0.000 1.007 214 T CB 1.036 69.875 68.868 -0.049 0.000 1.034 214 T HN 0.530 nan 8.240 nan 0.000 0.446 215 R N 0.955 121.216 120.500 -0.398 0.000 2.700 215 R HA 0.845 5.186 4.340 0.001 0.000 0.253 215 R C -0.798 175.367 176.300 -0.224 0.000 1.091 215 R CA -0.977 54.855 56.100 -0.446 0.000 1.104 215 R CB 1.141 30.947 30.300 -0.823 0.000 1.202 215 R HN 0.326 nan 8.270 nan 0.000 0.532 216 V N 1.228 121.119 119.914 -0.039 0.000 2.459 216 V HA 0.309 4.429 4.120 0.001 0.000 0.295 216 V C -0.374 175.868 176.094 0.247 0.000 1.029 216 V CA -0.729 61.638 62.300 0.112 0.000 0.874 216 V CB 1.502 33.332 31.823 0.011 0.000 0.985 216 V HN 0.587 nan 8.190 nan 0.000 0.438 217 K N 3.627 124.166 120.400 0.230 0.000 2.307 217 K HA 0.767 5.087 4.320 0.001 0.000 0.263 217 K C -0.355 176.267 176.600 0.038 0.000 0.973 217 K CA -0.438 55.901 56.287 0.087 0.000 0.846 217 K CB 1.488 33.959 32.500 -0.049 0.000 1.100 217 K HN 0.832 nan 8.250 nan 0.000 0.438 218 A N 2.930 125.760 122.820 0.016 0.000 2.301 218 A HA 0.515 4.836 4.320 0.001 0.000 0.298 218 A C -0.700 176.882 177.584 -0.004 0.000 1.185 218 A CA -0.410 51.631 52.037 0.007 0.000 0.830 218 A CB 0.502 19.503 19.000 0.003 0.000 1.112 218 A HN 0.801 nan 8.150 nan 0.000 0.508 219 S N 0.912 116.613 115.700 0.003 0.000 2.556 219 S HA 0.848 5.319 4.470 0.001 0.000 0.271 219 S C -0.227 174.378 174.600 0.009 0.000 1.135 219 S CA -0.202 58.001 58.200 0.004 0.000 0.858 219 S CB 1.234 64.444 63.200 0.018 0.000 1.114 219 S HN 2.608 nan 8.310 nan 0.000 0.468 220 G N -0.117 108.687 108.800 0.005 0.000 3.436 220 G HA2 0.432 4.392 3.960 0.001 0.000 0.685 220 G HA3 0.432 4.392 3.960 0.001 0.000 0.685 220 G C 0.914 175.804 174.900 -0.016 0.000 1.039 220 G CA 0.198 45.298 45.100 -0.000 0.000 0.879 220 G HN 2.569 nan 8.290 nan 0.000 0.478 221 G N 0.467 109.250 108.800 -0.028 0.000 2.143 221 G HA2 -0.176 3.784 3.960 0.001 0.000 0.248 221 G HA3 -0.176 3.784 3.960 0.001 0.000 0.248 221 G C 0.484 175.368 174.900 -0.026 0.000 0.991 221 G CA 0.486 45.568 45.100 -0.030 0.000 0.689 221 G HN 1.680 nan 8.290 nan 0.000 0.522 222 I N 0.335 120.889 120.570 -0.027 0.000 2.291 222 I HA 0.362 4.532 4.170 0.001 0.000 0.292 222 I C 1.430 177.528 176.117 -0.031 0.000 1.064 222 I CA -0.276 61.008 61.300 -0.026 0.000 1.269 222 I CB 0.831 38.815 38.000 -0.026 0.000 1.418 222 I HN 0.116 nan 8.210 nan 0.000 0.485 223 R N 2.696 123.180 120.500 -0.026 0.000 2.517 223 R HA 0.147 4.487 4.340 0.001 0.000 0.265 223 R C 0.230 176.518 176.300 -0.019 0.000 0.921 223 R CA 0.147 56.231 56.100 -0.027 0.000 1.054 223 R CB 1.015 31.298 30.300 -0.028 0.000 1.340 223 R HN 0.696 nan 8.270 nan 0.000 0.551 224 T N -2.768 111.778 114.554 -0.013 0.000 2.901 224 T HA 0.272 4.622 4.350 0.001 0.000 0.293 224 T C 0.726 175.426 174.700 0.001 0.000 1.084 224 T CA -0.790 61.307 62.100 -0.005 0.000 1.008 224 T CB 1.748 70.614 68.868 -0.003 0.000 1.170 224 T HN -0.106 nan 8.240 nan 0.000 0.509 225 I N 0.792 121.366 120.570 0.007 0.000 2.361 225 I HA -0.036 4.134 4.170 0.001 0.000 0.251 225 I C 2.395 178.520 176.117 0.012 0.000 1.133 225 I CA 1.612 62.920 61.300 0.013 0.000 1.413 225 I CB -0.528 37.483 38.000 0.018 0.000 1.073 225 I HN 0.955 nan 8.210 nan 0.000 0.424 226 E N 0.139 120.344 120.200 0.009 0.000 2.077 226 E HA -0.267 4.083 4.350 0.001 0.000 0.193 226 E C 1.672 178.277 176.600 0.008 0.000 0.989 226 E CA 1.626 58.032 56.400 0.009 0.000 0.800 226 E CB -0.085 29.619 29.700 0.007 0.000 0.746 226 E HN 0.504 nan 8.360 nan 0.000 0.452 227 D N 0.167 120.570 120.400 0.004 0.000 2.123 227 D HA -0.163 4.477 4.640 0.001 0.000 0.196 227 D C 2.089 178.392 176.300 0.004 0.000 0.992 227 D CA 1.116 55.117 54.000 0.002 0.000 0.833 227 D CB -0.627 40.171 40.800 -0.005 0.000 0.954 227 D HN 0.300 nan 8.370 nan 0.000 0.455 228 C N 0.303 119.606 119.300 0.005 0.000 2.432 228 C HA -0.082 4.378 4.460 0.001 0.000 0.277 228 C C 2.976 177.975 174.990 0.015 0.000 1.249 228 C CA 0.184 59.207 59.018 0.009 0.000 1.725 228 C CB -0.866 26.882 27.740 0.013 0.000 2.028 228 C HN 0.169 nan 8.230 nan 0.000 0.477 229 V N 2.604 122.529 119.914 0.018 0.000 2.287 229 V HA -0.269 3.851 4.120 0.001 0.000 0.248 229 V C 2.605 178.714 176.094 0.025 0.000 1.053 229 V CA 2.470 64.783 62.300 0.023 0.000 1.027 229 V CB -0.838 30.998 31.823 0.022 0.000 0.646 229 V HN 0.728 nan 8.190 nan 0.000 0.447 230 K N -0.359 120.053 120.400 0.021 0.000 2.097 230 K HA -0.153 4.168 4.320 0.001 0.000 0.205 230 K C 2.071 178.685 176.600 0.024 0.000 1.050 230 K CA 1.546 57.847 56.287 0.023 0.000 0.938 230 K CB -0.338 32.173 32.500 0.018 0.000 0.718 230 K HN 0.244 nan 8.250 nan 0.000 0.442 231 M N 1.327 120.936 119.600 0.016 0.000 2.175 231 M HA -0.061 4.419 4.480 0.001 0.000 0.264 231 M C 2.300 178.602 176.300 0.004 0.000 1.063 231 M CA 0.960 56.266 55.300 0.010 0.000 1.119 231 M CB -0.666 31.937 32.600 0.004 0.000 1.377 231 M HN 0.032 nan 8.290 nan 0.000 0.415 232 V N 0.220 120.139 119.914 0.009 0.000 2.358 232 V HA -0.237 3.883 4.120 0.001 0.000 0.246 232 V C 2.500 178.610 176.094 0.027 0.000 1.047 232 V CA 1.557 63.858 62.300 0.002 0.000 1.035 232 V CB -0.664 31.169 31.823 0.016 0.000 0.658 232 V HN 0.434 nan 8.190 nan 0.000 0.452 233 R N 0.189 120.726 120.500 0.062 0.000 2.105 233 R HA -0.156 4.184 4.340 0.001 0.000 0.239 233 R C 2.297 178.697 176.300 0.167 0.000 1.135 233 R CA 1.521 57.690 56.100 0.116 0.000 0.967 233 R CB -0.534 29.813 30.300 0.079 0.000 0.861 233 R HN 0.544 nan 8.270 nan 0.000 0.442 234 A N -0.503 122.375 122.820 0.096 0.000 2.119 234 A HA 0.092 4.413 4.320 0.001 0.000 0.217 234 A C 1.525 179.147 177.584 0.065 0.000 1.153 234 A CA 1.405 53.501 52.037 0.099 0.000 0.692 234 A CB 0.095 19.123 19.000 0.046 0.000 0.799 234 A HN 0.503 nan 8.150 nan 0.000 0.458 235 G N -2.932 105.806 108.800 -0.104 0.000 2.370 235 G HA2 0.273 4.233 3.960 0.001 0.000 0.174 235 G HA3 0.273 4.233 3.960 0.001 0.000 0.174 235 G C 0.311 175.012 174.900 -0.332 0.000 1.002 235 G CA 0.004 44.807 45.100 -0.495 0.000 0.730 235 G HN 1.305 nan 8.290 nan 0.000 0.497 236 A N 0.305 123.038 122.820 -0.145 0.000 2.462 236 A HA 0.659 4.979 4.320 0.001 0.000 0.243 236 A C 0.866 178.421 177.584 -0.049 0.000 1.076 236 A CA 0.980 52.981 52.037 -0.061 0.000 0.773 236 A CB 0.302 19.294 19.000 -0.014 0.000 1.010 236 A HN 0.382 nan 8.150 nan 0.000 0.493 237 E N -0.006 120.212 120.200 0.030 0.000 2.511 237 E HA 0.131 4.481 4.350 0.001 0.000 0.209 237 E C 0.173 176.852 176.600 0.132 0.000 0.986 237 E CA 0.023 56.465 56.400 0.071 0.000 0.974 237 E CB 0.568 30.305 29.700 0.060 0.000 1.030 237 E HN 0.594 nan 8.360 nan 0.000 0.490 238 R N 0.586 121.159 120.500 0.121 0.000 2.740 238 R HA 0.493 4.833 4.340 0.001 0.000 0.273 238 R C -1.959 174.330 176.300 -0.020 0.000 0.998 238 R CA -0.423 55.683 56.100 0.009 0.000 0.900 238 R CB 1.164 31.367 30.300 -0.162 0.000 1.223 238 R HN -0.116 nan 8.270 nan 0.000 0.466 239 L N 1.853 123.053 121.223 -0.038 0.000 2.386 239 L HA 0.708 5.048 4.340 0.001 0.000 0.271 239 L C 0.175 177.005 176.870 -0.067 0.000 0.993 239 L CA -1.164 53.652 54.840 -0.040 0.000 0.819 239 L CB 2.436 44.481 42.059 -0.025 0.000 1.294 239 L HN 0.803 nan 8.230 nan 0.000 0.414 240 G N 1.634 110.397 108.800 -0.061 0.000 2.368 240 G HA2 0.779 4.739 3.960 0.001 0.000 0.320 240 G HA3 0.779 4.739 3.960 0.001 0.000 0.320 240 G C -0.898 173.961 174.900 -0.068 0.000 1.158 240 G CA -0.166 44.891 45.100 -0.071 0.000 0.912 240 G HN 0.804 nan 8.290 nan 0.000 0.456 241 A N 1.605 124.367 122.820 -0.097 0.000 2.608 241 A HA 0.735 5.056 4.320 0.001 0.000 0.292 241 A C 0.346 177.853 177.584 -0.129 0.000 1.066 241 A CA -0.283 51.695 52.037 -0.098 0.000 0.676 241 A CB 1.024 19.966 19.000 -0.097 0.000 1.277 241 A HN 0.714 nan 8.150 nan 0.000 0.413 242 S N -0.082 115.549 115.700 -0.116 0.000 2.512 242 S HA 0.267 4.737 4.470 0.001 0.000 0.216 242 S C 1.293 175.838 174.600 -0.092 0.000 1.006 242 S CA 0.714 58.826 58.200 -0.147 0.000 0.915 242 S CB 0.609 63.729 63.200 -0.133 0.000 0.824 242 S HN 1.378 nan 8.310 nan 0.000 0.497 243 A N 1.272 124.048 122.820 -0.073 0.000 2.370 243 A HA 0.537 4.857 4.320 0.001 0.000 0.238 243 A C 1.868 179.415 177.584 -0.063 0.000 1.289 243 A CA 0.386 52.391 52.037 -0.052 0.000 0.885 243 A CB -0.777 18.195 19.000 -0.047 0.000 0.961 243 A HN 0.419 nan 8.150 nan 0.000 0.499 244 G N -0.081 108.648 108.800 -0.117 0.000 2.469 244 G HA2 -0.214 3.747 3.960 0.001 0.000 0.220 244 G HA3 -0.214 3.747 3.960 0.001 0.000 0.220 244 G C 1.410 176.279 174.900 -0.051 0.000 1.136 244 G CA 1.492 46.478 45.100 -0.190 0.000 0.759 244 G HN 0.321 nan 8.290 nan 0.000 0.562 245 V N 1.296 121.139 119.914 -0.119 0.000 2.343 245 V HA -0.087 4.033 4.120 0.001 0.000 0.247 245 V C 3.365 179.368 176.094 -0.152 0.000 1.051 245 V CA 2.839 64.957 62.300 -0.303 0.000 1.036 245 V CB -0.885 30.788 31.823 -0.250 0.000 0.654 245 V HN 0.611 nan 8.190 nan 0.000 0.451 246 K N -0.000 120.361 120.400 -0.065 0.000 2.057 246 K HA -0.113 4.207 4.320 0.001 0.000 0.206 246 K C 1.930 178.524 176.600 -0.010 0.000 1.050 246 K CA 1.885 58.157 56.287 -0.025 0.000 0.935 246 K CB -0.832 31.657 32.500 -0.018 0.000 0.715 246 K HN 0.537 nan 8.250 nan 0.000 0.439 247 I N 0.564 121.126 120.570 -0.012 0.000 2.179 247 I HA -0.248 3.923 4.170 0.001 0.000 0.242 247 I C 2.388 178.524 176.117 0.032 0.000 1.088 247 I CA 1.186 62.491 61.300 0.009 0.000 1.357 247 I CB -0.197 37.807 38.000 0.007 0.000 1.051 247 I HN 0.134 nan 8.210 nan 0.000 0.409 248 V N 1.087 121.027 119.914 0.042 0.000 2.343 248 V HA -0.256 3.864 4.120 0.001 0.000 0.247 248 V C 2.079 178.229 176.094 0.093 0.000 1.051 248 V CA 1.850 64.200 62.300 0.084 0.000 1.036 248 V CB -0.874 31.027 31.823 0.130 0.000 0.654 248 V HN 0.444 nan 8.190 nan 0.000 0.451 249 N N 0.103 118.852 118.700 0.081 0.000 2.289 249 N HA -0.157 4.583 4.740 0.001 0.000 0.184 249 N C 1.796 177.336 175.510 0.050 0.000 1.016 249 N CA 1.129 54.228 53.050 0.081 0.000 0.872 249 N CB -0.243 38.287 38.487 0.072 0.000 0.973 249 N HN 0.596 nan 8.380 nan 0.000 0.433 250 E N -0.360 119.863 120.200 0.037 0.000 2.077 250 E HA -0.147 4.204 4.350 0.001 0.000 0.193 250 E C 1.750 178.368 176.600 0.028 0.000 0.989 250 E CA 1.680 58.096 56.400 0.027 0.000 0.800 250 E CB -0.155 29.558 29.700 0.021 0.000 0.746 250 E HN 0.564 nan 8.360 nan 0.000 0.452 251 T N -1.701 112.873 114.554 0.035 0.000 3.035 251 T HA 0.030 4.380 4.350 0.001 0.000 0.268 251 T C 1.107 175.824 174.700 0.029 0.000 1.109 251 T CA 0.805 62.924 62.100 0.031 0.000 1.119 251 T CB -0.210 68.680 68.868 0.036 0.000 0.900 251 T HN 0.094 nan 8.240 nan 0.000 0.503 252 R N 0.000 120.521 120.500 0.035 0.000 2.786 252 R HA 0.000 4.340 4.340 0.001 0.000 0.208 252 R CA 0.000 56.117 56.100 0.028 0.000 0.921 252 R CB 0.000 30.322 30.300 0.036 0.000 0.687 252 R HN 0.000 nan 8.270 nan 0.000 0.535