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 3iet_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQLTQTPLS LPVSLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISSVEA EDLGVYFcSQ STHVPXTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN REC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.255 176.300 -0.075 0.000 2.045 1 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 1 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 2 I N 1.587 122.098 120.570 -0.098 0.000 7.815 2 I HA -0.187 3.981 4.170 -0.003 0.000 0.126 2 I C -1.196 174.896 176.117 -0.042 0.000 1.845 2 I CA 0.081 61.321 61.300 -0.100 0.000 2.040 2 I CB -1.216 36.695 38.000 -0.149 0.000 3.716 2 I HN 0.349 nan 8.210 nan 0.000 0.170 3 Q N 5.802 125.591 119.800 -0.018 0.000 2.267 3 Q HA 0.774 5.112 4.340 -0.003 0.000 0.255 3 Q C -0.891 175.118 176.000 0.016 0.000 0.923 3 Q CA -0.685 55.123 55.803 0.009 0.000 0.925 3 Q CB 1.769 30.519 28.738 0.020 0.000 1.195 3 Q HN 0.486 nan 8.270 nan 0.000 0.417 4 L N 2.396 123.634 121.223 0.026 0.000 2.295 4 L HA 0.510 4.848 4.340 -0.003 0.000 0.285 4 L C -0.377 176.531 176.870 0.063 0.000 1.035 4 L CA 0.048 54.907 54.840 0.032 0.000 0.806 4 L CB 2.115 44.169 42.059 -0.008 0.000 1.214 4 L HN 0.779 nan 8.230 nan 0.000 0.426 5 T N 3.072 117.670 114.554 0.072 0.000 2.779 5 T HA 0.484 4.832 4.350 -0.003 0.000 0.280 5 T C -0.434 174.331 174.700 0.109 0.000 0.987 5 T CA -0.654 61.498 62.100 0.086 0.000 0.966 5 T CB 1.151 70.063 68.868 0.074 0.000 0.933 5 T HN 0.443 nan 8.240 nan 0.000 0.442 6 Q N 1.343 121.217 119.800 0.125 0.000 2.235 6 Q HA 0.715 5.053 4.340 -0.003 0.000 0.256 6 Q C -0.524 175.556 176.000 0.133 0.000 0.951 6 Q CA -0.763 55.134 55.803 0.157 0.000 0.890 6 Q CB 2.114 30.962 28.738 0.183 0.000 1.279 6 Q HN 0.523 nan 8.270 nan 0.000 0.444 7 T N 2.170 116.810 114.554 0.143 0.000 3.193 7 T HA 0.404 4.752 4.350 -0.003 0.000 0.332 7 T C -2.665 172.096 174.700 0.103 0.000 1.208 7 T CA -1.164 61.000 62.100 0.106 0.000 1.080 7 T CB 1.540 70.462 68.868 0.091 0.000 1.180 7 T HN 0.372 nan 8.240 nan 0.000 0.469 8 P HA 0.385 nan 4.420 nan 0.000 0.293 8 P C 0.631 177.976 177.300 0.075 0.000 1.304 8 P CA -0.557 62.583 63.100 0.066 0.000 0.767 8 P CB 0.827 32.557 31.700 0.050 0.000 1.247 9 L N -0.949 120.313 121.223 0.065 0.000 2.095 9 L HA 0.076 4.414 4.340 -0.003 0.000 0.204 9 L C 1.187 178.099 176.870 0.069 0.000 1.080 9 L CA 1.893 56.773 54.840 0.067 0.000 0.759 9 L CB -1.238 40.857 42.059 0.059 0.000 0.914 9 L HN 0.332 nan 8.230 nan 0.000 0.439 10 S N -0.955 114.783 115.700 0.063 0.000 2.599 10 S HA 0.703 5.171 4.470 -0.003 0.000 0.294 10 S C -1.099 173.540 174.600 0.065 0.000 1.094 10 S CA -0.531 57.712 58.200 0.071 0.000 0.931 10 S CB 2.754 65.993 63.200 0.065 0.000 1.093 10 S HN -0.010 nan 8.310 nan 0.000 0.488 11 L N 2.810 124.078 121.223 0.074 0.000 2.504 11 L HA 0.559 4.897 4.340 -0.003 0.000 0.265 11 L C -3.025 173.888 176.870 0.072 0.000 0.975 11 L CA -1.585 53.290 54.840 0.058 0.000 0.864 11 L CB 1.658 43.738 42.059 0.035 0.000 1.212 11 L HN 0.327 nan 8.230 nan 0.000 0.416 12 P HA 0.490 nan 4.420 nan 0.000 0.284 12 P C -1.484 175.853 177.300 0.063 0.000 1.253 12 P CA -0.374 62.783 63.100 0.096 0.000 0.800 12 P CB 1.880 33.646 31.700 0.110 0.000 0.961 13 V N 1.934 121.883 119.914 0.058 0.000 2.969 13 V HA 0.425 4.543 4.120 -0.003 0.000 0.304 13 V C -0.817 175.286 176.094 0.016 0.000 1.192 13 V CA -0.499 61.816 62.300 0.024 0.000 0.962 13 V CB 2.341 34.164 31.823 0.000 0.000 1.045 13 V HN 0.510 nan 8.190 nan 0.000 0.428 14 S N 5.782 121.483 115.700 0.001 0.000 2.601 14 S HA 0.603 5.071 4.470 -0.003 0.000 0.271 14 S C -0.093 174.493 174.600 -0.023 0.000 1.305 14 S CA -0.534 57.659 58.200 -0.012 0.000 1.022 14 S CB 1.034 64.227 63.200 -0.011 0.000 0.940 14 S HN 0.723 nan 8.310 nan 0.000 0.525 15 L N 1.905 123.110 121.223 -0.030 0.000 2.514 15 L HA 0.245 4.583 4.340 -0.003 0.000 0.280 15 L C 1.640 178.489 176.870 -0.035 0.000 1.223 15 L CA 0.659 55.480 54.840 -0.033 0.000 0.864 15 L CB -0.394 41.645 42.059 -0.034 0.000 1.118 15 L HN 1.083 nan 8.230 nan 0.000 0.494 16 G N 1.316 110.091 108.800 -0.043 0.000 2.234 16 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.260 16 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.260 16 G C 0.059 174.928 174.900 -0.052 0.000 0.987 16 G CA 0.095 45.167 45.100 -0.046 0.000 0.625 16 G HN 0.631 nan 8.290 nan 0.000 0.532 17 D N 0.104 120.474 120.400 -0.050 0.000 2.340 17 D HA 0.527 5.165 4.640 -0.003 0.000 0.251 17 D C 0.551 176.808 176.300 -0.072 0.000 1.080 17 D CA -0.245 53.724 54.000 -0.052 0.000 0.971 17 D CB 0.805 41.582 40.800 -0.038 0.000 1.137 17 D HN 0.445 nan 8.370 nan 0.000 0.475 18 Q N 0.013 119.769 119.800 -0.074 0.000 2.259 18 Q HA 0.566 4.904 4.340 -0.003 0.000 0.249 18 Q C -1.398 174.545 176.000 -0.096 0.000 0.914 18 Q CA -0.662 55.083 55.803 -0.097 0.000 0.904 18 Q CB 1.003 29.688 28.738 -0.088 0.000 1.213 18 Q HN 0.486 nan 8.270 nan 0.000 0.428 19 A N 2.641 125.382 122.820 -0.131 0.000 2.355 19 A HA 0.684 5.002 4.320 -0.003 0.000 0.324 19 A C -1.095 176.395 177.584 -0.156 0.000 1.117 19 A CA -0.575 51.384 52.037 -0.130 0.000 0.785 19 A CB 2.122 21.031 19.000 -0.151 0.000 1.254 19 A HN 0.586 nan 8.150 nan 0.000 0.453 20 S N 1.086 116.711 115.700 -0.125 0.000 2.594 20 S HA 0.721 5.189 4.470 -0.003 0.000 0.296 20 S C -1.032 173.506 174.600 -0.103 0.000 1.124 20 S CA -0.427 57.698 58.200 -0.124 0.000 1.011 20 S CB 0.279 63.432 63.200 -0.077 0.000 1.016 20 S HN 0.528 nan 8.310 nan 0.000 0.485 21 I N 3.065 123.551 120.570 -0.140 0.000 2.545 21 I HA 0.453 4.621 4.170 -0.003 0.000 0.292 21 I C -0.302 175.867 176.117 0.085 0.000 1.040 21 I CA -0.596 60.672 61.300 -0.052 0.000 1.068 21 I CB 2.488 40.404 38.000 -0.140 0.000 1.251 21 I HN 0.462 nan 8.210 nan 0.000 0.424 22 S N 3.620 119.444 115.700 0.207 0.000 2.503 22 S HA 0.534 5.002 4.470 -0.003 0.000 0.301 22 S C -1.070 173.757 174.600 0.379 0.000 1.087 22 S CA -0.610 57.756 58.200 0.277 0.000 1.042 22 S CB 1.978 65.272 63.200 0.157 0.000 1.043 22 S HN 0.723 nan 8.310 nan 0.000 0.489 23 c N 3.986 122.825 118.600 0.399 0.000 2.522 23 c HA 0.588 5.156 4.570 -0.003 0.000 0.344 23 c C -0.446 173.793 174.090 0.248 0.000 1.104 23 c CA -0.545 55.941 56.329 0.263 0.000 1.317 23 c CB 0.071 42.618 42.510 0.062 0.000 1.896 23 c HN 0.981 nan 8.230 nan 0.000 0.443 24 R N 3.542 124.141 120.500 0.166 0.000 2.532 24 R HA 0.684 5.022 4.340 -0.003 0.000 0.295 24 R C -0.087 176.287 176.300 0.122 0.000 0.968 24 R CA 0.032 56.218 56.100 0.144 0.000 0.916 24 R CB 1.995 32.348 30.300 0.089 0.000 1.124 24 R HN 0.906 nan 8.270 nan 0.000 0.463 25 S N 0.687 116.470 115.700 0.138 0.000 2.565 25 S HA 0.107 4.575 4.470 -0.003 0.000 0.290 25 S C 1.125 175.758 174.600 0.054 0.000 1.150 25 S CA -0.608 57.647 58.200 0.090 0.000 1.058 25 S CB 1.865 65.139 63.200 0.122 0.000 1.032 25 S HN 0.706 nan 8.310 nan 0.000 0.510 26 S N 1.179 116.891 115.700 0.021 0.000 2.423 26 S HA -0.085 4.383 4.470 -0.003 0.000 0.231 26 S C 1.247 175.845 174.600 -0.003 0.000 1.014 26 S CA 1.023 59.226 58.200 0.005 0.000 0.965 26 S CB -0.631 62.562 63.200 -0.012 0.000 0.785 26 S HN 1.265 nan 8.310 nan 0.000 0.495 27 S N 0.409 116.124 115.700 0.024 0.000 2.551 27 S HA 0.133 4.601 4.470 -0.003 0.000 0.276 27 S C 0.673 175.292 174.600 0.031 0.000 1.051 27 S CA 0.035 58.248 58.200 0.021 0.000 1.377 27 S CB -0.652 62.554 63.200 0.009 0.000 1.208 27 S HN 0.606 nan 8.310 nan 0.000 0.656 28 N N 1.616 120.346 118.700 0.050 0.000 2.230 28 N HA 0.407 5.145 4.740 -0.003 0.000 0.202 28 N C 1.240 176.770 175.510 0.033 0.000 1.119 28 N CA 0.562 53.641 53.050 0.049 0.000 0.851 28 N CB 0.238 38.770 38.487 0.075 0.000 0.990 28 N HN 0.689 nan 8.380 nan 0.000 0.497 29 G N -0.558 108.255 108.800 0.022 0.000 2.195 29 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.246 29 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.246 29 G C -0.398 174.480 174.900 -0.036 0.000 0.984 29 G CA -0.162 44.938 45.100 0.000 0.000 0.633 29 G HN 0.446 nan 8.290 nan 0.000 0.525 30 N N 0.515 119.173 118.700 -0.070 0.000 2.492 30 N HA 0.557 5.295 4.740 -0.003 0.000 0.289 30 N C -0.710 174.609 175.510 -0.319 0.000 1.133 30 N CA 0.252 53.152 53.050 -0.249 0.000 0.961 30 N CB 1.326 39.557 38.487 -0.428 0.000 1.186 30 N HN 0.085 nan 8.380 nan 0.000 0.493 31 T N 2.131 116.453 114.554 -0.386 0.000 2.842 31 T HA 0.269 4.617 4.350 -0.003 0.000 0.308 31 T C -0.507 173.944 174.700 -0.415 0.000 1.041 31 T CA -0.359 61.585 62.100 -0.260 0.000 0.964 31 T CB -0.174 68.664 68.868 -0.051 0.000 0.972 31 T HN 0.244 nan 8.240 nan 0.000 0.460 32 Y N 3.910 124.123 120.300 -0.145 0.000 2.714 32 Y HA 0.391 4.939 4.550 -0.003 0.000 0.333 32 Y C 0.210 175.690 175.900 -0.701 0.000 1.220 32 Y CA -0.939 57.016 58.100 -0.241 0.000 1.513 32 Y CB 0.247 38.691 38.460 -0.027 0.000 1.435 32 Y HN 0.312 nan 8.280 nan 0.000 0.489 33 L N 5.379 126.119 121.223 -0.806 0.000 2.343 33 L HA 0.486 4.824 4.340 -0.003 0.000 0.278 33 L C -1.232 175.109 176.870 -0.881 0.000 0.996 33 L CA -0.395 53.871 54.840 -0.956 0.000 0.831 33 L CB 0.627 42.016 42.059 -1.116 0.000 1.232 33 L HN 0.514 nan 8.230 nan 0.000 0.413 34 H N 3.084 121.960 119.070 -0.324 0.000 2.679 34 H HA 0.390 4.944 4.556 -0.003 0.000 0.367 34 H C -1.483 173.604 175.328 -0.402 0.000 1.162 34 H CA -0.497 55.386 56.048 -0.275 0.000 1.181 34 H CB 1.392 31.003 29.762 -0.253 0.000 1.693 34 H HN 0.584 nan 8.280 nan 0.000 0.538 35 W N 1.137 122.372 121.300 -0.108 0.000 2.666 35 W HA 0.458 5.116 4.660 -0.004 0.000 0.334 35 W C -0.978 175.442 176.519 -0.166 0.000 1.051 35 W CA -0.479 56.876 57.345 0.017 0.000 1.224 35 W CB 1.242 30.765 29.460 0.106 0.000 1.405 35 W HN 0.412 nan 8.180 nan 0.000 0.513 36 Y N 2.189 122.804 120.300 0.525 0.000 2.576 36 Y HA 0.645 5.193 4.550 -0.003 0.000 0.346 36 Y C -0.780 175.309 175.900 0.314 0.000 1.018 36 Y CA -1.445 56.874 58.100 0.365 0.000 1.050 36 Y CB 1.649 40.320 38.460 0.352 0.000 1.280 36 Y HN 0.168 nan 8.280 nan 0.000 0.474 37 L N 2.292 123.669 121.223 0.256 0.000 2.356 37 L HA 0.529 4.867 4.340 -0.003 0.000 0.277 37 L C -0.966 175.925 176.870 0.034 0.000 0.996 37 L CA -0.537 54.251 54.840 -0.087 0.000 0.822 37 L CB 1.874 43.715 42.059 -0.364 0.000 1.256 37 L HN 0.732 nan 8.230 nan 0.000 0.413 38 Q N 4.531 124.365 119.800 0.057 0.000 2.400 38 Q HA 0.381 4.719 4.340 -0.003 0.000 0.255 38 Q C -0.925 175.078 176.000 0.006 0.000 1.008 38 Q CA -0.551 55.313 55.803 0.103 0.000 0.841 38 Q CB 0.829 29.744 28.738 0.296 0.000 1.220 38 Q HN 0.624 nan 8.270 nan 0.000 0.474 39 K N 3.909 124.305 120.400 -0.006 0.000 2.168 39 K HA 0.320 4.638 4.320 -0.003 0.000 0.258 39 K C -2.383 174.228 176.600 0.018 0.000 1.010 39 K CA -1.808 54.475 56.287 -0.005 0.000 0.929 39 K CB 0.259 32.759 32.500 -0.001 0.000 0.998 39 K HN 0.436 nan 8.250 nan 0.000 0.479 40 P HA -0.095 nan 4.420 nan 0.000 0.261 40 P C 0.556 177.868 177.300 0.019 0.000 1.183 40 P CA 1.077 64.194 63.100 0.029 0.000 0.761 40 P CB 0.312 32.028 31.700 0.026 0.000 0.785 41 G N 2.010 110.821 108.800 0.018 0.000 2.212 41 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.266 41 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.266 41 G C 0.095 174.997 174.900 0.002 0.000 0.978 41 G CA -0.048 45.056 45.100 0.007 0.000 0.632 41 G HN 0.585 nan 8.290 nan 0.000 0.537 42 Q N 0.235 120.039 119.800 0.007 0.000 2.241 42 Q HA 0.646 4.984 4.340 -0.003 0.000 0.262 42 Q C 0.541 176.540 176.000 -0.002 0.000 1.014 42 Q CA -0.168 55.636 55.803 0.002 0.000 0.885 42 Q CB 1.671 30.414 28.738 0.007 0.000 1.311 42 Q HN 0.530 nan 8.270 nan 0.000 0.461 43 S N 0.197 115.888 115.700 -0.015 0.000 2.645 43 S HA 0.464 4.931 4.470 -0.003 0.000 0.266 43 S C -2.393 172.198 174.600 -0.015 0.000 1.258 43 S CA -1.203 56.975 58.200 -0.037 0.000 0.990 43 S CB 0.143 63.309 63.200 -0.055 0.000 0.967 43 S HN 0.279 nan 8.310 nan 0.000 0.556 44 P HA 0.224 nan 4.420 nan 0.000 0.269 44 P C -0.832 176.517 177.300 0.081 0.000 1.215 44 P CA -0.192 62.919 63.100 0.019 0.000 0.780 44 P CB 0.289 31.893 31.700 -0.160 0.000 0.898 45 K N 2.815 123.322 120.400 0.179 0.000 2.507 45 K HA 0.357 4.675 4.320 -0.003 0.000 0.251 45 K C -1.082 175.653 176.600 0.225 0.000 0.943 45 K CA -0.997 55.384 56.287 0.157 0.000 0.794 45 K CB 1.119 33.666 32.500 0.080 0.000 1.188 45 K HN 0.218 nan 8.250 nan 0.000 0.428 46 L N 5.288 126.594 121.223 0.140 0.000 2.540 46 L HA 0.035 4.373 4.340 -0.003 0.000 0.276 46 L C 0.130 177.003 176.870 0.004 0.000 1.212 46 L CA 0.664 55.463 54.840 -0.069 0.000 0.893 46 L CB 0.293 42.167 42.059 -0.309 0.000 1.138 46 L HN 0.905 nan 8.230 nan 0.000 0.491 47 L N 5.070 126.288 121.223 -0.008 0.000 2.435 47 L HA 0.348 4.686 4.340 -0.003 0.000 0.195 47 L C 0.187 177.155 176.870 0.164 0.000 1.072 47 L CA 0.128 54.998 54.840 0.051 0.000 0.833 47 L CB 0.141 42.215 42.059 0.024 0.000 1.081 47 L HN 0.460 nan 8.230 nan 0.000 0.485 48 I N -0.515 120.166 120.570 0.185 0.000 2.569 48 I HA 0.239 4.407 4.170 -0.003 0.000 0.290 48 I C -1.338 174.952 176.117 0.289 0.000 1.088 48 I CA -0.785 60.666 61.300 0.252 0.000 1.047 48 I CB 2.320 40.484 38.000 0.274 0.000 1.237 48 I HN -0.011 nan 8.210 nan 0.000 0.421 49 Y N 2.656 123.050 120.300 0.158 0.000 2.562 49 Y HA 0.596 5.144 4.550 -0.003 0.000 0.343 49 Y C 0.013 176.040 175.900 0.212 0.000 1.025 49 Y CA -1.610 56.657 58.100 0.277 0.000 1.082 49 Y CB 1.069 39.605 38.460 0.127 0.000 1.264 49 Y HN 0.462 nan 8.280 nan 0.000 0.478 50 K N 2.454 123.000 120.400 0.243 0.000 3.451 50 K HA -0.239 4.079 4.320 -0.003 0.000 0.273 50 K C 0.185 176.701 176.600 -0.140 0.000 0.944 50 K CA 0.854 57.096 56.287 -0.075 0.000 0.734 50 K CB -1.322 31.116 32.500 -0.103 0.000 1.437 50 K HN 0.847 nan 8.250 nan 0.000 0.454 51 V N -3.151 116.688 119.914 -0.126 0.000 0.481 51 V HA -0.466 3.652 4.120 -0.003 0.000 0.092 51 V C 1.155 177.303 176.094 0.090 0.000 2.400 51 V CA 2.591 64.886 62.300 -0.010 0.000 3.646 51 V CB -1.348 30.508 31.823 0.055 0.000 0.927 51 V HN 0.892 nan 8.190 nan 0.000 0.973 52 S N -1.707 113.991 115.700 -0.002 0.000 2.817 52 S HA 0.246 4.714 4.470 -0.003 0.000 0.262 52 S C 0.038 174.599 174.600 -0.065 0.000 1.051 52 S CA 0.078 58.282 58.200 0.007 0.000 1.185 52 S CB 0.130 63.338 63.200 0.014 0.000 1.152 52 S HN 0.671 nan 8.310 nan 0.000 0.653 53 N N 3.129 121.698 118.700 -0.217 0.000 2.401 53 N HA 0.206 4.944 4.740 -0.003 0.000 0.255 53 N C -0.627 174.782 175.510 -0.169 0.000 1.110 53 N CA -0.123 52.717 53.050 -0.350 0.000 0.949 53 N CB 0.739 38.685 38.487 -0.901 0.000 1.110 53 N HN 0.328 nan 8.380 nan 0.000 0.490 54 R N 1.732 122.247 120.500 0.025 0.000 2.421 54 R HA 0.059 4.396 4.340 -0.003 0.000 0.305 54 R C 0.275 176.761 176.300 0.310 0.000 1.039 54 R CA -0.181 56.014 56.100 0.158 0.000 1.003 54 R CB 0.244 30.613 30.300 0.116 0.000 0.959 54 R HN 0.412 nan 8.270 nan 0.000 0.427 55 F N 2.158 122.270 119.950 0.270 0.000 2.490 55 F HA -0.041 4.484 4.527 -0.004 0.000 0.336 55 F C 0.718 176.592 175.800 0.124 0.000 1.178 55 F CA -0.215 57.931 58.000 0.243 0.000 1.301 55 F CB 0.680 39.750 39.000 0.116 0.000 1.175 55 F HN 0.521 nan 8.300 nan 0.000 0.593 56 S N 2.818 117.958 115.700 -0.933 0.000 2.544 56 S HA 0.417 4.885 4.470 -0.003 0.000 0.290 56 S C 0.818 175.203 174.600 -0.358 0.000 1.276 56 S CA 0.020 57.862 58.200 -0.596 0.000 1.075 56 S CB 0.266 63.056 63.200 -0.684 0.000 0.849 56 S HN 1.868 nan 8.310 nan 0.000 0.494 57 G N 1.830 110.550 108.800 -0.132 0.000 2.238 57 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.217 57 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.217 57 G C 0.001 174.919 174.900 0.029 0.000 0.996 57 G CA -0.213 44.866 45.100 -0.034 0.000 0.632 57 G HN 1.286 nan 8.290 nan 0.000 0.503 58 V N 3.481 123.423 119.914 0.047 0.000 2.439 58 V HA 0.397 4.515 4.120 -0.003 0.000 0.271 58 V C -1.361 174.821 176.094 0.147 0.000 1.040 58 V CA -1.119 61.225 62.300 0.074 0.000 1.002 58 V CB 0.974 32.840 31.823 0.072 0.000 1.000 58 V HN 0.182 nan 8.190 nan 0.000 0.477 59 P HA 0.075 nan 4.420 nan 0.000 0.267 59 P C 0.051 177.508 177.300 0.261 0.000 1.200 59 P CA -0.159 63.090 63.100 0.248 0.000 0.772 59 P CB 0.407 32.297 31.700 0.316 0.000 0.855 60 D N 0.701 121.181 120.400 0.133 0.000 2.336 60 D HA -0.038 4.600 4.640 -0.003 0.000 0.229 60 D C 1.222 177.544 176.300 0.035 0.000 1.061 60 D CA 0.332 54.388 54.000 0.093 0.000 0.875 60 D CB -0.383 40.446 40.800 0.049 0.000 0.904 60 D HN 0.228 nan 8.370 nan 0.000 0.525 61 R N -0.522 119.970 120.500 -0.013 0.000 2.189 61 R HA 0.089 4.427 4.340 -0.003 0.000 0.218 61 R C -0.097 176.029 176.300 -0.291 0.000 1.074 61 R CA 0.382 56.369 56.100 -0.189 0.000 0.991 61 R CB -0.081 30.032 30.300 -0.311 0.000 0.883 61 R HN 0.197 nan 8.270 nan 0.000 0.457 62 F N 0.171 120.109 119.950 -0.020 0.000 2.420 62 F HA 0.220 4.745 4.527 -0.003 0.000 0.352 62 F C 0.496 176.264 175.800 -0.054 0.000 1.108 62 F CA -0.255 57.719 58.000 -0.044 0.000 1.162 62 F CB 1.530 40.538 39.000 0.013 0.000 1.118 62 F HN -0.219 nan 8.300 nan 0.000 0.510 63 S N 2.484 118.207 115.700 0.039 0.000 2.546 63 S HA 0.830 5.298 4.470 -0.003 0.000 0.272 63 S C -0.727 173.834 174.600 -0.065 0.000 1.140 63 S CA -0.507 57.691 58.200 -0.002 0.000 0.920 63 S CB 1.448 64.633 63.200 -0.025 0.000 1.083 63 S HN 0.944 nan 8.310 nan 0.000 0.476 64 G N 1.832 110.625 108.800 -0.012 0.000 2.495 64 G HA2 0.715 4.673 3.960 -0.003 0.000 0.318 64 G HA3 0.715 4.673 3.960 -0.003 0.000 0.318 64 G C -0.697 174.265 174.900 0.103 0.000 1.257 64 G CA -0.482 44.633 45.100 0.025 0.000 0.962 64 G HN 1.348 nan 8.290 nan 0.000 0.483 65 S N -0.470 115.325 115.700 0.159 0.000 2.685 65 S HA 0.985 5.453 4.470 -0.003 0.000 0.282 65 S C -0.066 174.683 174.600 0.249 0.000 1.159 65 S CA -0.312 57.979 58.200 0.153 0.000 0.833 65 S CB 1.861 65.100 63.200 0.065 0.000 1.151 65 S HN 2.461 nan 8.310 nan 0.000 0.485 66 G N -0.115 108.768 108.800 0.138 0.000 2.340 66 G HA2 0.432 4.390 3.960 -0.003 0.000 0.527 66 G HA3 0.432 4.390 3.960 -0.003 0.000 0.527 66 G C -1.238 173.566 174.900 -0.160 0.000 1.381 66 G CA -0.340 44.720 45.100 -0.067 0.000 1.001 66 G HN 1.600 nan 8.290 nan 0.000 0.626 67 S N -0.761 114.618 115.700 -0.536 0.000 2.546 67 S HA 0.853 5.321 4.470 -0.003 0.000 0.274 67 S C 1.090 175.430 174.600 -0.433 0.000 1.121 67 S CA 0.555 58.579 58.200 -0.292 0.000 0.887 67 S CB 1.452 64.569 63.200 -0.138 0.000 1.094 67 S HN 2.827 nan 8.310 nan 0.000 0.474 68 G N 2.189 110.960 108.800 -0.049 0.000 5.218 68 G HA2 -0.411 3.547 3.960 -0.003 0.000 0.342 68 G HA3 -0.411 3.547 3.960 -0.003 0.000 0.342 68 G C 0.834 175.787 174.900 0.087 0.000 1.391 68 G CA 1.887 47.004 45.100 0.029 0.000 1.096 68 G HN 1.910 nan 8.290 nan 0.000 0.831 69 T N -3.161 111.337 114.554 -0.093 0.000 3.209 69 T HA 0.469 4.817 4.350 -0.003 0.000 0.295 69 T C -0.280 174.351 174.700 -0.116 0.000 0.977 69 T CA 0.925 63.044 62.100 0.031 0.000 0.922 69 T CB 0.922 69.809 68.868 0.031 0.000 1.152 69 T HN 0.500 nan 8.240 nan 0.000 0.527 70 D N 0.513 120.539 120.400 -0.623 0.000 2.542 70 D HA 0.516 5.154 4.640 -0.003 0.000 0.252 70 D C -1.568 174.248 176.300 -0.807 0.000 1.222 70 D CA -0.291 53.423 54.000 -0.475 0.000 0.895 70 D CB 1.242 41.869 40.800 -0.287 0.000 1.207 70 D HN 0.211 nan 8.370 nan 0.000 0.558 71 F N 0.589 120.610 119.950 0.119 0.000 2.588 71 F HA 0.448 4.973 4.527 -0.003 0.000 0.310 71 F C 0.285 176.282 175.800 0.328 0.000 1.082 71 F CA -0.594 57.532 58.000 0.210 0.000 0.929 71 F CB 2.565 41.689 39.000 0.207 0.000 1.254 71 F HN -0.090 nan 8.300 nan 0.000 0.455 72 T N 3.081 117.921 114.554 0.477 0.000 2.916 72 T HA 0.539 4.887 4.350 -0.003 0.000 0.298 72 T C -1.665 173.002 174.700 -0.054 0.000 1.031 72 T CA -0.504 61.734 62.100 0.230 0.000 0.993 72 T CB 1.902 70.816 68.868 0.077 0.000 1.045 72 T HN 0.459 nan 8.240 nan 0.000 0.454 73 L N 3.189 124.089 121.223 -0.539 0.000 2.296 73 L HA 0.638 4.976 4.340 -0.003 0.000 0.286 73 L C -0.739 175.852 176.870 -0.465 0.000 1.023 73 L CA -0.183 54.141 54.840 -0.860 0.000 0.812 73 L CB 0.697 41.714 42.059 -1.736 0.000 1.223 73 L HN 0.477 nan 8.230 nan 0.000 0.421 74 K N 6.648 126.858 120.400 -0.318 0.000 2.292 74 K HA 0.579 4.897 4.320 -0.003 0.000 0.257 74 K C -1.247 175.202 176.600 -0.251 0.000 0.940 74 K CA -0.544 55.601 56.287 -0.237 0.000 0.811 74 K CB 2.167 34.573 32.500 -0.156 0.000 1.120 74 K HN 0.567 nan 8.250 nan 0.000 0.428 75 I N 2.662 123.061 120.570 -0.285 0.000 2.437 75 I HA 0.076 4.244 4.170 -0.003 0.000 0.279 75 I C 0.374 176.314 176.117 -0.295 0.000 1.028 75 I CA -0.575 60.495 61.300 -0.383 0.000 1.142 75 I CB 1.475 39.218 38.000 -0.428 0.000 1.266 75 I HN 0.610 nan 8.210 nan 0.000 0.461 76 S N 2.962 118.502 115.700 -0.267 0.000 2.624 76 S HA 0.268 4.736 4.470 -0.003 0.000 0.263 76 S C 0.682 175.164 174.600 -0.197 0.000 1.287 76 S CA -0.525 57.563 58.200 -0.187 0.000 0.990 76 S CB 1.214 64.329 63.200 -0.142 0.000 0.950 76 S HN 0.617 nan 8.310 nan 0.000 0.561 77 S N -0.051 115.568 115.700 -0.134 0.000 3.292 77 S HA -0.110 4.358 4.470 -0.003 0.000 0.360 77 S C 0.125 174.648 174.600 -0.129 0.000 0.930 77 S CA 0.257 58.390 58.200 -0.111 0.000 1.317 77 S CB -1.687 61.456 63.200 -0.095 0.000 0.920 77 S HN 0.748 nan 8.310 nan 0.000 0.540 78 V N 2.318 122.160 119.914 -0.119 0.000 2.557 78 V HA 0.011 4.128 4.120 -0.003 0.000 0.301 78 V C 0.972 177.034 176.094 -0.053 0.000 1.026 78 V CA 0.727 62.968 62.300 -0.098 0.000 1.137 78 V CB 0.568 32.351 31.823 -0.067 0.000 0.917 78 V HN 0.574 nan 8.190 nan 0.000 0.484 79 E N 3.077 123.260 120.200 -0.028 0.000 2.232 79 E HA 0.585 4.933 4.350 -0.003 0.000 0.265 79 E C 1.057 177.672 176.600 0.025 0.000 1.001 79 E CA -0.217 56.183 56.400 0.000 0.000 0.870 79 E CB 1.436 31.146 29.700 0.016 0.000 1.175 79 E HN 0.632 nan 8.360 nan 0.000 0.407 80 A N 1.587 124.415 122.820 0.014 0.000 1.908 80 A HA -0.245 4.073 4.320 -0.003 0.000 0.218 80 A C 1.794 179.402 177.584 0.041 0.000 1.181 80 A CA 2.017 54.062 52.037 0.013 0.000 0.627 80 A CB -0.756 18.238 19.000 -0.010 0.000 0.818 80 A HN 0.791 nan 8.150 nan 0.000 0.445 81 E N -0.440 119.792 120.200 0.053 0.000 2.515 81 E HA -0.168 4.180 4.350 -0.003 0.000 0.201 81 E C 0.073 176.748 176.600 0.125 0.000 1.071 81 E CA 1.022 57.465 56.400 0.072 0.000 0.880 81 E CB -0.286 29.456 29.700 0.070 0.000 0.828 81 E HN 0.528 nan 8.360 nan 0.000 0.540 82 D N 1.331 121.829 120.400 0.163 0.000 2.305 82 D HA 0.041 4.679 4.640 -0.003 0.000 0.206 82 D C 1.021 177.481 176.300 0.266 0.000 0.974 82 D CA 0.108 54.282 54.000 0.290 0.000 0.871 82 D CB -0.109 40.869 40.800 0.297 0.000 0.947 82 D HN 0.298 nan 8.370 nan 0.000 0.516 83 L N -0.532 120.788 121.223 0.162 0.000 2.506 83 L HA 0.456 4.794 4.340 -0.003 0.000 0.281 83 L C 0.743 177.657 176.870 0.073 0.000 1.228 83 L CA 0.441 55.365 54.840 0.139 0.000 0.850 83 L CB 0.242 42.349 42.059 0.080 0.000 1.110 83 L HN 0.103 nan 8.230 nan 0.000 0.496 84 G N 1.122 109.960 108.800 0.062 0.000 2.356 84 G HA2 0.311 4.269 3.960 -0.003 0.000 0.266 84 G HA3 0.311 4.269 3.960 -0.003 0.000 0.266 84 G C -1.616 173.255 174.900 -0.049 0.000 1.312 84 G CA -0.404 44.680 45.100 -0.027 0.000 0.922 84 G HN 0.738 nan 8.290 nan 0.000 0.480 85 V N 0.978 120.806 119.914 -0.143 0.000 2.384 85 V HA 0.541 4.659 4.120 -0.003 0.000 0.287 85 V C -0.961 174.886 176.094 -0.411 0.000 1.020 85 V CA -0.580 61.574 62.300 -0.244 0.000 0.850 85 V CB 0.927 32.551 31.823 -0.332 0.000 0.987 85 V HN 0.545 nan 8.190 nan 0.000 0.436 86 Y N 4.805 125.007 120.300 -0.164 0.000 2.327 86 Y HA 0.579 5.128 4.550 -0.003 0.000 0.336 86 Y C -0.110 175.769 175.900 -0.034 0.000 1.035 86 Y CA -0.259 57.868 58.100 0.045 0.000 1.165 86 Y CB 0.880 39.455 38.460 0.192 0.000 1.181 86 Y HN 0.498 nan 8.280 nan 0.000 0.494 87 F N 2.342 122.605 119.950 0.523 0.000 2.508 87 F HA 0.583 5.108 4.527 -0.003 0.000 0.325 87 F C 0.007 176.057 175.800 0.417 0.000 1.090 87 F CA -1.108 57.150 58.000 0.430 0.000 0.945 87 F CB 1.191 40.403 39.000 0.354 0.000 1.156 87 F HN 0.503 nan 8.300 nan 0.000 0.463 88 c N 0.662 119.403 118.600 0.236 0.000 2.397 88 c HA 0.947 5.515 4.570 -0.003 0.000 0.343 88 c C -0.177 173.907 174.090 -0.011 0.000 1.188 88 c CA -0.785 55.378 56.329 -0.277 0.000 1.992 88 c CB 0.705 42.596 42.510 -1.032 0.000 2.358 88 c HN 0.939 nan 8.230 nan 0.000 0.518 89 S N 1.439 117.068 115.700 -0.117 0.000 2.588 89 S HA 0.793 5.261 4.470 -0.003 0.000 0.275 89 S C -1.334 173.087 174.600 -0.298 0.000 1.130 89 S CA -0.538 57.495 58.200 -0.278 0.000 0.855 89 S CB 1.728 64.534 63.200 -0.656 0.000 1.116 89 S HN 1.209 nan 8.310 nan 0.000 0.472 90 Q N 0.229 119.862 119.800 -0.278 0.000 2.345 90 Q HA 0.784 5.122 4.340 -0.003 0.000 0.268 90 Q C -0.223 175.719 176.000 -0.096 0.000 1.054 90 Q CA -0.499 55.172 55.803 -0.219 0.000 0.835 90 Q CB 1.780 30.424 28.738 -0.157 0.000 1.339 90 Q HN 0.830 nan 8.270 nan 0.000 0.447 91 S N -0.245 115.463 115.700 0.013 0.000 2.937 91 S HA 0.139 4.607 4.470 -0.003 0.000 0.252 91 S C 0.530 175.085 174.600 -0.075 0.000 1.022 91 S CA 0.021 58.227 58.200 0.011 0.000 1.079 91 S CB 0.067 63.315 63.200 0.080 0.000 1.035 91 S HN 0.579 nan 8.310 nan 0.000 0.594 92 T N 2.612 117.183 114.554 0.028 0.000 2.652 92 T HA -0.033 4.315 4.350 -0.003 0.000 0.267 92 T C 0.726 175.318 174.700 -0.180 0.000 1.039 92 T CA 1.375 63.471 62.100 -0.006 0.000 1.153 92 T CB -0.327 68.614 68.868 0.122 0.000 0.863 92 T HN 0.621 nan 8.240 nan 0.000 0.428 93 H N -0.481 118.571 119.070 -0.030 0.000 2.645 93 H HA 0.387 4.941 4.556 -0.004 0.000 0.308 93 H C 0.197 175.493 175.328 -0.054 0.000 1.495 93 H CA -1.024 55.003 56.048 -0.035 0.000 1.518 93 H CB 0.147 29.899 29.762 -0.017 0.000 1.752 93 H HN -0.080 nan 8.280 nan 0.000 0.797 94 V N 3.636 123.615 119.914 0.108 0.000 2.583 94 V HA -0.097 4.021 4.120 -0.003 0.000 0.302 94 V C -1.733 174.370 176.094 0.016 0.000 1.033 94 V CA -0.441 61.880 62.300 0.035 0.000 1.194 94 V CB -0.403 31.439 31.823 0.031 0.000 0.879 94 V HN 0.552 nan 8.190 nan 0.000 0.482 98 F N 0.742 120.678 119.950 -0.023 0.000 2.507 98 F HA 0.762 5.287 4.527 -0.003 0.000 0.327 98 F C 1.338 177.164 175.800 0.043 0.000 1.068 98 F CA -0.141 57.850 58.000 -0.014 0.000 0.965 98 F CB 1.890 40.828 39.000 -0.104 0.000 1.192 98 F HN 1.092 nan 8.300 nan 0.000 0.476 99 G N 0.184 109.159 108.800 0.291 0.000 2.651 99 G HA2 0.366 4.324 3.960 -0.003 0.000 0.260 99 G HA3 0.366 4.324 3.960 -0.003 0.000 0.260 99 G C 0.948 176.058 174.900 0.350 0.000 1.216 99 G CA -0.176 45.077 45.100 0.255 0.000 0.913 99 G HN 0.919 nan 8.290 nan 0.000 0.535 100 G N -1.560 107.398 108.800 0.263 0.000 2.712 100 G HA2 0.486 4.444 3.960 -0.003 0.000 0.212 100 G HA3 0.486 4.444 3.960 -0.003 0.000 0.212 100 G C 0.948 176.009 174.900 0.269 0.000 1.142 100 G CA 0.926 46.179 45.100 0.255 0.000 0.789 100 G HN 1.978 nan 8.290 nan 0.000 0.535 101 G N -1.854 107.055 108.800 0.181 0.000 2.663 101 G HA2 0.189 4.147 3.960 -0.003 0.000 0.686 101 G HA3 0.189 4.147 3.960 -0.003 0.000 0.686 101 G C -0.670 174.199 174.900 -0.052 0.000 1.246 101 G CA -0.341 44.630 45.100 -0.216 0.000 0.795 101 G HN 0.625 nan 8.290 nan 0.000 0.627 102 T N 1.408 115.932 114.554 -0.050 0.000 2.949 102 T HA 0.455 4.803 4.350 -0.003 0.000 0.300 102 T C 0.120 174.882 174.700 0.103 0.000 0.988 102 T CA -0.618 61.528 62.100 0.076 0.000 0.993 102 T CB 1.456 70.416 68.868 0.153 0.000 0.984 102 T HN 0.706 nan 8.240 nan 0.000 0.442 103 K N 3.700 124.152 120.400 0.087 0.000 2.349 103 K HA 0.375 4.693 4.320 -0.003 0.000 0.288 103 K C -0.372 176.324 176.600 0.159 0.000 1.058 103 K CA -0.485 55.871 56.287 0.116 0.000 0.953 103 K CB 0.494 33.057 32.500 0.107 0.000 0.997 103 K HN 0.520 nan 8.250 nan 0.000 0.477 104 L N 4.641 125.996 121.223 0.220 0.000 2.260 104 L HA 0.273 4.611 4.340 -0.003 0.000 0.289 104 L C -0.496 176.477 176.870 0.172 0.000 1.057 104 L CA -0.284 54.678 54.840 0.205 0.000 0.811 104 L CB 0.822 43.070 42.059 0.315 0.000 1.184 104 L HN 0.725 nan 8.230 nan 0.000 0.429 105 E N 4.603 124.895 120.200 0.154 0.000 2.191 105 E HA 0.345 4.693 4.350 -0.003 0.000 0.278 105 E C -1.142 175.543 176.600 0.142 0.000 0.972 105 E CA -0.880 55.627 56.400 0.179 0.000 0.804 105 E CB 1.550 31.386 29.700 0.227 0.000 1.110 105 E HN 0.589 nan 8.360 nan 0.000 0.394 106 I N 4.489 125.129 120.570 0.116 0.000 2.297 106 I HA 0.139 4.307 4.170 -0.003 0.000 0.291 106 I C 0.129 176.261 176.117 0.026 0.000 1.033 106 I CA -0.124 61.205 61.300 0.048 0.000 1.253 106 I CB 0.941 38.936 38.000 -0.009 0.000 1.396 106 I HN 0.429 nan 8.210 nan 0.000 0.476 107 K N 6.119 126.543 120.400 0.040 0.000 2.484 107 K HA 0.175 4.493 4.320 -0.003 0.000 0.280 107 K C 0.186 176.660 176.600 -0.210 0.000 1.013 107 K CA 0.296 56.599 56.287 0.026 0.000 1.029 107 K CB 0.600 33.138 32.500 0.063 0.000 0.902 107 K HN 0.486 nan 8.250 nan 0.000 0.481 108 R N 1.591 121.747 120.500 -0.572 0.000 2.837 108 R HA 0.350 4.688 4.340 -0.003 0.000 0.271 108 R C 0.513 176.592 176.300 -0.369 0.000 0.993 108 R CA -0.212 55.504 56.100 -0.639 0.000 0.931 108 R CB 1.447 31.123 30.300 -1.040 0.000 1.206 108 R HN 0.696 nan 8.270 nan 0.000 0.474 109 A N 1.549 124.267 122.820 -0.170 0.000 1.862 109 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 109 A C -0.314 177.332 177.584 0.103 0.000 1.251 109 A CA 1.966 53.992 52.037 -0.018 0.000 0.673 109 A CB -0.354 18.642 19.000 -0.006 0.000 0.843 109 A HN 0.756 nan 8.150 nan 0.000 0.458 110 D N -4.493 116.000 120.400 0.155 0.000 2.540 110 D HA 0.516 5.154 4.640 -0.003 0.000 0.201 110 D C -1.172 175.272 176.300 0.241 0.000 0.980 110 D CA 0.878 55.057 54.000 0.300 0.000 0.896 110 D CB 0.394 41.325 40.800 0.220 0.000 3.727 110 D HN 0.907 nan 8.370 nan 0.000 0.466 111 A N 0.975 123.989 122.820 0.323 0.000 2.465 111 A HA 0.839 5.157 4.320 -0.003 0.000 0.292 111 A C -0.721 177.015 177.584 0.252 0.000 1.041 111 A CA -0.104 52.078 52.037 0.242 0.000 0.718 111 A CB 1.452 20.576 19.000 0.208 0.000 1.266 111 A HN 0.732 nan 8.150 nan 0.000 0.403 112 A N 3.669 126.590 122.820 0.168 0.000 2.340 112 A HA 0.789 5.107 4.320 -0.003 0.000 0.268 112 A C -2.346 175.278 177.584 0.067 0.000 1.100 112 A CA -1.439 50.659 52.037 0.102 0.000 0.803 112 A CB -0.220 18.834 19.000 0.090 0.000 1.043 112 A HN 0.579 nan 8.150 nan 0.000 0.488 113 P HA 0.197 nan 4.420 nan 0.000 0.275 113 P C -0.467 176.867 177.300 0.056 0.000 1.227 113 P CA 0.092 63.221 63.100 0.049 0.000 0.781 113 P CB 0.638 32.233 31.700 -0.175 0.000 0.906 114 T N 2.392 117.011 114.554 0.109 0.000 2.728 114 T HA 0.287 4.635 4.350 -0.003 0.000 0.296 114 T C 0.184 174.950 174.700 0.111 0.000 0.940 114 T CA -0.239 61.916 62.100 0.092 0.000 1.013 114 T CB 0.244 69.170 68.868 0.096 0.000 0.912 114 T HN 0.084 nan 8.240 nan 0.000 0.484 115 V N 3.660 123.617 119.914 0.072 0.000 2.435 115 V HA 0.570 4.688 4.120 -0.003 0.000 0.290 115 V C 0.070 176.213 176.094 0.083 0.000 1.030 115 V CA -0.624 61.719 62.300 0.072 0.000 0.881 115 V CB 1.840 33.661 31.823 -0.004 0.000 0.983 115 V HN 0.915 nan 8.190 nan 0.000 0.445 116 S N 5.005 120.793 115.700 0.147 0.000 2.594 116 S HA 0.634 5.102 4.470 -0.003 0.000 0.296 116 S C -0.669 173.952 174.600 0.034 0.000 1.124 116 S CA -0.362 57.897 58.200 0.098 0.000 1.011 116 S CB 1.646 65.061 63.200 0.359 0.000 1.016 116 S HN 0.663 nan 8.310 nan 0.000 0.485 117 I N 3.200 123.657 120.570 -0.187 0.000 2.493 117 I HA 0.624 4.792 4.170 -0.003 0.000 0.298 117 I C -1.812 174.091 176.117 -0.357 0.000 0.998 117 I CA -1.124 60.152 61.300 -0.041 0.000 1.137 117 I CB 0.960 39.058 38.000 0.164 0.000 1.310 117 I HN 0.572 nan 8.210 nan 0.000 0.445 118 F N 7.218 127.250 119.950 0.136 0.000 2.539 118 F HA 0.482 5.007 4.527 -0.003 0.000 0.328 118 F C -2.275 173.483 175.800 -0.069 0.000 1.148 118 F CA -2.095 55.906 58.000 0.002 0.000 0.940 118 F CB 1.376 40.382 39.000 0.010 0.000 1.194 118 F HN 0.270 nan 8.300 nan 0.000 0.438 119 P HA 0.176 nan 4.420 nan 0.000 0.272 119 P C -2.571 174.620 177.300 -0.182 0.000 1.240 119 P CA -1.234 61.644 63.100 -0.370 0.000 0.791 119 P CB -0.081 31.148 31.700 -0.785 0.000 0.978 120 P HA 0.002 nan 4.420 nan 0.000 0.266 120 P C -0.086 177.112 177.300 -0.170 0.000 1.195 120 P CA 0.237 63.170 63.100 -0.278 0.000 0.768 120 P CB -0.012 31.384 31.700 -0.507 0.000 0.838 121 S N 0.758 116.389 115.700 -0.115 0.000 2.579 121 S HA 0.061 4.529 4.470 -0.003 0.000 0.275 121 S C 1.513 176.072 174.600 -0.069 0.000 1.345 121 S CA 0.151 58.308 58.200 -0.071 0.000 1.031 121 S CB 0.304 63.472 63.200 -0.053 0.000 0.892 121 S HN 0.526 nan 8.310 nan 0.000 0.529 122 S N 0.781 116.456 115.700 -0.041 0.000 2.400 122 S HA -0.229 4.239 4.470 -0.003 0.000 0.232 122 S C 1.620 176.203 174.600 -0.029 0.000 1.025 122 S CA 1.244 59.428 58.200 -0.027 0.000 0.993 122 S CB -0.771 62.422 63.200 -0.011 0.000 0.808 122 S HN 0.870 nan 8.310 nan 0.000 0.478 123 E N 1.851 122.032 120.200 -0.031 0.000 2.038 123 E HA -0.240 4.108 4.350 -0.003 0.000 0.195 123 E C 2.290 178.867 176.600 -0.039 0.000 1.000 123 E CA 1.952 58.334 56.400 -0.030 0.000 0.803 123 E CB -0.660 29.022 29.700 -0.029 0.000 0.750 123 E HN 0.763 nan 8.360 nan 0.000 0.448 124 Q N -0.267 119.499 119.800 -0.056 0.000 2.084 124 Q HA -0.142 4.196 4.340 -0.003 0.000 0.202 124 Q C 2.346 178.305 176.000 -0.068 0.000 0.978 124 Q CA 1.522 57.284 55.803 -0.068 0.000 0.844 124 Q CB -0.135 28.547 28.738 -0.095 0.000 0.898 124 Q HN 0.406 nan 8.270 nan 0.000 0.426 125 L N 0.491 121.670 121.223 -0.074 0.000 2.017 125 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 125 L C 2.273 179.132 176.870 -0.019 0.000 1.073 125 L CA 1.648 56.458 54.840 -0.050 0.000 0.745 125 L CB -0.776 41.263 42.059 -0.034 0.000 0.894 125 L HN 0.374 nan 8.230 nan 0.000 0.432 126 T N -4.508 110.035 114.554 -0.017 0.000 3.584 126 T HA -0.026 4.322 4.350 -0.003 0.000 0.252 126 T C 1.030 175.722 174.700 -0.012 0.000 1.103 126 T CA 0.616 62.711 62.100 -0.009 0.000 0.977 126 T CB 0.017 68.881 68.868 -0.007 0.000 1.044 126 T HN 0.198 nan 8.240 nan 0.000 0.589 127 S N -0.017 115.672 115.700 -0.018 0.000 3.009 127 S HA 0.481 4.949 4.470 -0.003 0.000 0.254 127 S C 1.149 175.739 174.600 -0.017 0.000 1.004 127 S CA 0.215 58.405 58.200 -0.017 0.000 1.119 127 S CB -0.562 62.624 63.200 -0.023 0.000 1.075 127 S HN 1.118 nan 8.310 nan 0.000 0.618 128 G N 0.761 109.554 108.800 -0.012 0.000 2.314 128 G HA2 0.009 3.967 3.960 -0.003 0.000 0.292 128 G HA3 0.009 3.967 3.960 -0.003 0.000 0.292 128 G C 0.276 175.167 174.900 -0.016 0.000 1.059 128 G CA 0.134 45.231 45.100 -0.006 0.000 0.982 128 G HN 1.195 nan 8.290 nan 0.000 0.505 129 G N -1.585 107.193 108.800 -0.035 0.000 2.690 129 G HA2 1.015 4.973 3.960 -0.003 0.000 0.293 129 G HA3 1.015 4.973 3.960 -0.003 0.000 0.293 129 G C -0.723 174.114 174.900 -0.105 0.000 1.399 129 G CA 0.106 45.173 45.100 -0.055 0.000 0.890 129 G HN 1.847 nan 8.290 nan 0.000 0.485 130 A N 0.349 123.087 122.820 -0.137 0.000 2.429 130 A HA 0.815 5.133 4.320 -0.003 0.000 0.289 130 A C -0.564 176.862 177.584 -0.263 0.000 1.043 130 A CA -0.458 51.415 52.037 -0.274 0.000 0.722 130 A CB 1.608 20.387 19.000 -0.367 0.000 1.243 130 A HN 1.006 nan 8.150 nan 0.000 0.415 131 S N 0.715 116.243 115.700 -0.286 0.000 2.532 131 S HA 0.663 5.131 4.470 -0.003 0.000 0.299 131 S C -0.537 173.904 174.600 -0.266 0.000 1.105 131 S CA -0.475 57.578 58.200 -0.246 0.000 1.018 131 S CB 1.679 64.776 63.200 -0.171 0.000 1.021 131 S HN 0.767 nan 8.310 nan 0.000 0.483 132 V N 3.417 123.152 119.914 -0.299 0.000 2.459 132 V HA 0.618 4.736 4.120 -0.003 0.000 0.295 132 V C -0.367 175.670 176.094 -0.095 0.000 1.029 132 V CA -0.659 61.530 62.300 -0.184 0.000 0.874 132 V CB 1.573 33.261 31.823 -0.225 0.000 0.985 132 V HN 0.648 nan 8.190 nan 0.000 0.438 133 V N 3.220 123.237 119.914 0.171 0.000 2.628 133 V HA 0.519 4.637 4.120 -0.003 0.000 0.306 133 V C -0.426 175.862 176.094 0.324 0.000 1.045 133 V CA -0.497 61.901 62.300 0.164 0.000 0.905 133 V CB 1.982 33.730 31.823 -0.126 0.000 0.997 133 V HN 1.020 nan 8.190 nan 0.000 0.436 134 c N 5.362 124.082 118.600 0.199 0.000 2.397 134 c HA 0.718 5.285 4.570 -0.003 0.000 0.325 134 c C -0.678 173.354 174.090 -0.097 0.000 1.201 134 c CA -0.753 55.616 56.329 0.067 0.000 1.377 134 c CB -0.185 42.283 42.510 -0.071 0.000 2.038 134 c HN 0.745 nan 8.230 nan 0.000 0.457 135 F N 5.660 125.780 119.950 0.282 0.000 2.421 135 F HA 0.670 5.195 4.527 -0.004 0.000 0.337 135 F C -0.078 175.826 175.800 0.173 0.000 1.105 135 F CA -0.728 57.410 58.000 0.230 0.000 1.049 135 F CB 1.253 40.401 39.000 0.247 0.000 1.139 135 F HN 0.241 nan 8.300 nan 0.000 0.479 136 L N 3.858 125.311 121.223 0.382 0.000 2.388 136 L HA 0.380 4.718 4.340 -0.003 0.000 0.267 136 L C -0.833 176.312 176.870 0.457 0.000 0.995 136 L CA -0.257 54.753 54.840 0.283 0.000 0.864 136 L CB 1.169 43.285 42.059 0.095 0.000 1.216 136 L HN 0.545 nan 8.230 nan 0.000 0.430 137 N N 2.036 120.950 118.700 0.358 0.000 2.370 137 N HA 0.447 5.185 4.740 -0.003 0.000 0.303 137 N C -0.524 175.132 175.510 0.243 0.000 1.103 137 N CA -0.914 52.304 53.050 0.279 0.000 0.848 137 N CB 1.112 39.698 38.487 0.166 0.000 1.235 137 N HN 0.580 nan 8.380 nan 0.000 0.496 138 N N 0.508 119.270 118.700 0.103 0.000 2.756 138 N HA -0.194 4.544 4.740 -0.003 0.000 0.248 138 N C -1.498 174.089 175.510 0.128 0.000 1.062 138 N CA 0.270 53.351 53.050 0.052 0.000 0.696 138 N CB -1.224 37.301 38.487 0.064 0.000 0.946 138 N HN 0.375 nan 8.380 nan 0.000 0.548 139 F N -1.385 118.628 119.950 0.105 0.000 2.538 139 F HA 0.813 5.338 4.527 -0.004 0.000 0.325 139 F C -0.421 175.555 175.800 0.293 0.000 1.066 139 F CA -1.237 56.808 58.000 0.075 0.000 0.946 139 F CB 1.121 40.002 39.000 -0.200 0.000 1.199 139 F HN -0.014 nan 8.300 nan 0.000 0.473 140 Y N 2.817 123.363 120.300 0.410 0.000 2.482 140 Y HA 0.523 5.071 4.550 -0.004 0.000 0.334 140 Y C -2.869 173.331 175.900 0.501 0.000 1.091 140 Y CA -2.316 56.038 58.100 0.423 0.000 1.027 140 Y CB 2.590 41.199 38.460 0.248 0.000 1.306 140 Y HN 0.509 nan 8.280 nan 0.000 0.446 141 P HA 0.108 nan 4.420 nan 0.000 0.000 141 P C -0.194 177.030 177.300 -0.127 0.000 0.000 141 P CA -0.132 62.470 63.100 -0.829 0.000 0.000 141 P CB 1.245 32.553 31.700 -0.654 0.000 0.000 142 K N -0.556 119.594 120.400 -0.417 0.000 2.217 142 K HA -0.101 4.217 4.320 -0.003 0.000 0.202 142 K C 0.451 176.958 176.600 -0.154 0.000 1.051 142 K CA 0.723 56.683 56.287 -0.545 0.000 0.952 142 K CB -0.320 31.470 32.500 -1.185 0.000 0.736 142 K HN 0.330 nan 8.250 nan 0.000 0.453 143 D N 1.095 121.398 120.400 -0.162 0.000 2.417 143 D HA 0.146 4.784 4.640 -0.003 0.000 0.250 143 D C -0.839 175.425 176.300 -0.060 0.000 1.166 143 D CA 0.338 54.249 54.000 -0.148 0.000 0.881 143 D CB 0.430 41.128 40.800 -0.170 0.000 1.164 143 D HN 0.242 nan 8.370 nan 0.000 0.467 144 I N 2.759 123.262 120.570 -0.112 0.000 2.842 144 I HA 0.257 4.425 4.170 -0.003 0.000 0.297 144 I C -1.751 174.279 176.117 -0.145 0.000 1.380 144 I CA -0.798 60.426 61.300 -0.127 0.000 1.018 144 I CB 1.733 39.525 38.000 -0.348 0.000 1.311 144 I HN 0.202 nan 8.210 nan 0.000 0.439 145 N N 6.336 124.962 118.700 -0.125 0.000 2.483 145 N HA 0.415 5.153 4.740 -0.003 0.000 0.267 145 N C -1.214 174.231 175.510 -0.108 0.000 0.998 145 N CA -0.356 52.634 53.050 -0.099 0.000 0.918 145 N CB 2.523 40.963 38.487 -0.078 0.000 1.215 145 N HN 0.187 nan 8.380 nan 0.000 0.500 146 V N 2.416 122.276 119.914 -0.091 0.000 2.427 146 V HA 0.385 4.503 4.120 -0.003 0.000 0.286 146 V C 0.245 176.278 176.094 -0.102 0.000 1.034 146 V CA -0.525 61.698 62.300 -0.127 0.000 0.893 146 V CB 1.440 33.193 31.823 -0.117 0.000 0.982 146 V HN 0.426 nan 8.190 nan 0.000 0.452 147 K N 3.287 123.587 120.400 -0.167 0.000 2.316 147 K HA 0.510 4.828 4.320 -0.003 0.000 0.251 147 K C -1.562 174.907 176.600 -0.218 0.000 0.934 147 K CA -0.508 55.720 56.287 -0.098 0.000 0.802 147 K CB 2.333 34.795 32.500 -0.064 0.000 1.171 147 K HN 0.568 nan 8.250 nan 0.000 0.426 148 W N 2.068 123.368 121.300 0.001 0.000 2.433 148 W HA 0.373 5.031 4.660 -0.003 0.000 0.315 148 W C -0.148 176.352 176.519 -0.032 0.000 1.087 148 W CA -0.483 56.864 57.345 0.003 0.000 1.205 148 W CB 1.303 30.781 29.460 0.031 0.000 1.288 148 W HN 0.162 nan 8.180 nan 0.000 0.504 149 K N 4.210 124.713 120.400 0.173 0.000 2.376 149 K HA 0.565 4.883 4.320 -0.003 0.000 0.257 149 K C -0.997 175.572 176.600 -0.052 0.000 0.939 149 K CA -0.795 55.510 56.287 0.029 0.000 0.809 149 K CB 1.990 34.469 32.500 -0.035 0.000 1.121 149 K HN 0.354 nan 8.250 nan 0.000 0.425 150 I N 2.973 123.437 120.570 -0.176 0.000 2.382 150 I HA 0.105 4.273 4.170 -0.003 0.000 0.286 150 I C -0.538 175.317 176.117 -0.438 0.000 1.002 150 I CA -0.485 60.550 61.300 -0.441 0.000 1.135 150 I CB 1.436 39.125 38.000 -0.519 0.000 1.288 150 I HN 0.643 nan 8.210 nan 0.000 0.448 151 D N 5.701 125.862 120.400 -0.398 0.000 2.686 151 D HA -0.200 4.438 4.640 -0.003 0.000 0.235 151 D C 1.204 177.408 176.300 -0.160 0.000 1.160 151 D CA 1.616 55.481 54.000 -0.225 0.000 0.645 151 D CB -0.831 39.887 40.800 -0.137 0.000 1.039 151 D HN 1.135 nan 8.370 nan 0.000 0.423 152 G N -0.868 107.843 108.800 -0.147 0.000 2.284 152 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.261 152 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.261 152 G C 0.400 175.248 174.900 -0.087 0.000 0.997 152 G CA 0.760 45.801 45.100 -0.098 0.000 0.621 152 G HN 0.967 nan 8.290 nan 0.000 0.534 153 S N 0.526 116.159 115.700 -0.112 0.000 2.438 153 S HA 0.508 4.976 4.470 -0.003 0.000 0.293 153 S C 0.239 174.800 174.600 -0.065 0.000 1.141 153 S CA 0.221 58.370 58.200 -0.085 0.000 1.080 153 S CB 1.161 64.301 63.200 -0.099 0.000 0.978 153 S HN 0.538 nan 8.310 nan 0.000 0.479 154 E N 2.916 123.099 120.200 -0.028 0.000 2.414 154 E HA 0.096 4.444 4.350 -0.003 0.000 0.263 154 E C -0.320 176.292 176.600 0.020 0.000 1.000 154 E CA -0.143 56.263 56.400 0.010 0.000 0.914 154 E CB 0.479 30.188 29.700 0.015 0.000 0.948 154 E HN 0.435 nan 8.360 nan 0.000 0.444 155 R N 2.197 122.738 120.500 0.069 0.000 2.439 155 R HA 0.120 4.457 4.340 -0.003 0.000 0.310 155 R C 0.086 176.445 176.300 0.098 0.000 0.955 155 R CA -0.108 56.028 56.100 0.060 0.000 0.853 155 R CB 0.934 31.259 30.300 0.043 0.000 1.171 155 R HN 0.711 nan 8.270 nan 0.000 0.449 156 Q N 1.656 121.496 119.800 0.068 0.000 2.391 156 Q HA 0.172 4.510 4.340 -0.003 0.000 0.243 156 Q C -0.275 175.758 176.000 0.056 0.000 0.874 156 Q CA -0.430 55.421 55.803 0.080 0.000 0.950 156 Q CB 0.135 28.915 28.738 0.069 0.000 1.103 156 Q HN 0.474 nan 8.270 nan 0.000 0.544 157 N N 1.759 120.480 118.700 0.034 0.000 2.458 157 N HA 0.160 4.898 4.740 -0.003 0.000 0.258 157 N C 0.911 176.423 175.510 0.003 0.000 1.219 157 N CA 1.161 54.224 53.050 0.020 0.000 0.902 157 N CB 0.489 38.985 38.487 0.015 0.000 1.076 157 N HN 0.403 nan 8.380 nan 0.000 0.455 158 G N -0.535 108.263 108.800 -0.002 0.000 2.136 158 G HA2 -0.232 3.725 3.960 -0.003 0.000 0.242 158 G HA3 -0.232 3.725 3.960 -0.003 0.000 0.242 158 G C -0.405 174.465 174.900 -0.050 0.000 0.989 158 G CA 0.284 45.367 45.100 -0.029 0.000 0.682 158 G HN 0.600 nan 8.290 nan 0.000 0.522 159 V N 1.570 121.482 119.914 -0.004 0.000 2.481 159 V HA 0.690 4.808 4.120 -0.003 0.000 0.286 159 V C 0.392 176.522 176.094 0.061 0.000 1.042 159 V CA -0.829 61.488 62.300 0.028 0.000 0.928 159 V CB 1.922 33.829 31.823 0.140 0.000 0.986 159 V HN 0.281 nan 8.190 nan 0.000 0.462 160 L N 5.449 126.714 121.223 0.071 0.000 2.377 160 L HA 0.540 4.878 4.340 -0.003 0.000 0.270 160 L C -0.558 176.378 176.870 0.110 0.000 0.991 160 L CA 0.020 54.897 54.840 0.062 0.000 0.851 160 L CB 1.179 43.246 42.059 0.014 0.000 1.218 160 L HN 0.748 nan 8.230 nan 0.000 0.420 161 N N 2.156 120.935 118.700 0.133 0.000 2.443 161 N HA 0.509 5.247 4.740 -0.003 0.000 0.295 161 N C -0.930 174.581 175.510 0.001 0.000 1.076 161 N CA -0.236 52.934 53.050 0.199 0.000 0.919 161 N CB 2.003 40.724 38.487 0.390 0.000 1.176 161 N HN 0.428 nan 8.380 nan 0.000 0.487 162 S N 1.584 117.283 115.700 -0.002 0.000 2.546 162 S HA 0.585 5.053 4.470 -0.003 0.000 0.272 162 S C -1.870 172.708 174.600 -0.036 0.000 1.140 162 S CA -0.752 57.269 58.200 -0.299 0.000 0.920 162 S CB 0.596 63.724 63.200 -0.119 0.000 1.083 162 S HN 0.527 nan 8.310 nan 0.000 0.476 163 W N 2.311 123.693 121.300 0.136 0.000 2.864 163 W HA 0.493 5.152 4.660 -0.003 0.000 0.343 163 W C 0.153 176.751 176.519 0.132 0.000 1.109 163 W CA -1.021 56.419 57.345 0.157 0.000 1.192 163 W CB 0.169 29.724 29.460 0.157 0.000 1.426 163 W HN 0.704 nan 8.180 nan 0.000 0.529 164 T N -1.380 113.372 114.554 0.330 0.000 2.874 164 T HA 0.199 4.547 4.350 -0.003 0.000 0.281 164 T C 0.213 175.078 174.700 0.276 0.000 0.994 164 T CA -0.534 61.693 62.100 0.210 0.000 1.015 164 T CB 1.439 70.379 68.868 0.118 0.000 1.028 164 T HN 0.237 nan 8.240 nan 0.000 0.523 165 D N 0.713 121.223 120.400 0.183 0.000 2.354 165 D HA 0.034 4.672 4.640 -0.003 0.000 0.238 165 D C 0.445 176.778 176.300 0.056 0.000 1.250 165 D CA -0.035 54.072 54.000 0.178 0.000 0.911 165 D CB 0.412 41.273 40.800 0.101 0.000 1.163 165 D HN 0.704 nan 8.370 nan 0.000 0.456 166 Q N 0.627 120.392 119.800 -0.059 0.000 2.337 166 Q HA -0.024 4.313 4.340 -0.003 0.000 0.270 166 Q C -0.732 175.134 176.000 -0.225 0.000 1.002 166 Q CA -0.166 55.373 55.803 -0.440 0.000 0.888 166 Q CB 0.633 29.119 28.738 -0.420 0.000 1.222 166 Q HN 0.216 nan 8.270 nan 0.000 0.400 167 D N 2.031 122.279 120.400 -0.252 0.000 2.365 167 D HA 0.101 4.739 4.640 -0.003 0.000 0.237 167 D C 0.291 176.522 176.300 -0.114 0.000 1.190 167 D CA 0.025 53.942 54.000 -0.138 0.000 0.867 167 D CB 0.853 41.581 40.800 -0.120 0.000 1.050 167 D HN 0.603 nan 8.370 nan 0.000 0.491 168 S N 3.962 119.619 115.700 -0.070 0.000 2.399 168 S HA -0.311 4.157 4.470 -0.003 0.000 0.235 168 S C 1.705 176.274 174.600 -0.051 0.000 1.063 168 S CA 1.400 59.572 58.200 -0.047 0.000 1.070 168 S CB -0.200 62.989 63.200 -0.018 0.000 0.904 168 S HN 0.648 nan 8.310 nan 0.000 0.456 169 K N 1.066 121.436 120.400 -0.050 0.000 2.001 169 K HA -0.223 4.095 4.320 -0.003 0.000 0.214 169 K C 1.233 177.801 176.600 -0.053 0.000 1.050 169 K CA 2.028 58.289 56.287 -0.043 0.000 0.934 169 K CB -0.143 32.334 32.500 -0.039 0.000 0.718 169 K HN 0.571 nan 8.250 nan 0.000 0.443 170 D N -2.603 117.755 120.400 -0.071 0.000 2.500 170 D HA 0.118 4.756 4.640 -0.003 0.000 0.217 170 D C -0.038 176.193 176.300 -0.115 0.000 1.159 170 D CA 0.034 53.988 54.000 -0.077 0.000 0.828 170 D CB 0.806 41.572 40.800 -0.057 0.000 1.039 170 D HN 0.084 nan 8.370 nan 0.000 0.512 171 S N -1.001 114.614 115.700 -0.142 0.000 3.084 171 S HA -0.188 4.280 4.470 -0.003 0.000 0.277 171 S C 0.643 175.094 174.600 -0.249 0.000 1.295 171 S CA 1.140 59.221 58.200 -0.197 0.000 1.170 171 S CB -2.305 60.772 63.200 -0.206 0.000 1.412 171 S HN 0.866 nan 8.310 nan 0.000 0.669 172 T N -0.991 113.434 114.554 -0.216 0.000 2.862 172 T HA 0.720 5.067 4.350 -0.003 0.000 0.276 172 T C -0.139 174.296 174.700 -0.442 0.000 0.974 172 T CA -0.444 61.548 62.100 -0.180 0.000 0.966 172 T CB 0.843 69.668 68.868 -0.071 0.000 1.072 172 T HN 0.192 nan 8.240 nan 0.000 0.538 173 Y N -0.889 119.215 120.300 -0.327 0.000 2.621 173 Y HA 0.684 5.232 4.550 -0.004 0.000 0.334 173 Y C 0.541 176.002 175.900 -0.730 0.000 1.074 173 Y CA -0.911 56.875 58.100 -0.524 0.000 1.149 173 Y CB 2.469 40.522 38.460 -0.678 0.000 1.302 173 Y HN 0.771 nan 8.280 nan 0.000 0.501 174 S N 1.704 117.282 115.700 -0.203 0.000 2.564 174 S HA 0.680 5.148 4.470 -0.003 0.000 0.274 174 S C -1.407 173.390 174.600 0.329 0.000 1.124 174 S CA -0.870 57.364 58.200 0.055 0.000 0.869 174 S CB 1.923 65.179 63.200 0.093 0.000 1.105 174 S HN 0.639 nan 8.310 nan 0.000 0.472 175 M N 1.967 121.879 119.600 0.521 0.000 2.550 175 M HA 0.667 5.145 4.480 -0.003 0.000 0.292 175 M C -1.582 174.991 176.300 0.455 0.000 1.221 175 M CA -0.360 55.257 55.300 0.529 0.000 0.873 175 M CB 2.141 35.095 32.600 0.590 0.000 1.727 175 M HN 0.616 nan 8.290 nan 0.000 0.459 176 S N 1.899 117.834 115.700 0.392 0.000 2.561 176 S HA 0.642 5.110 4.470 -0.003 0.000 0.303 176 S C -1.526 173.209 174.600 0.225 0.000 1.110 176 S CA -0.439 57.947 58.200 0.311 0.000 1.034 176 S CB 1.749 65.154 63.200 0.341 0.000 1.010 176 S HN 0.722 nan 8.310 nan 0.000 0.482 177 S N 3.065 118.882 115.700 0.194 0.000 2.502 177 S HA 0.720 5.188 4.470 -0.003 0.000 0.304 177 S C -1.031 173.764 174.600 0.325 0.000 1.097 177 S CA -0.350 58.032 58.200 0.304 0.000 1.045 177 S CB 1.216 64.653 63.200 0.395 0.000 1.019 177 S HN 0.757 nan 8.310 nan 0.000 0.481 178 T N 5.008 119.677 114.554 0.191 0.000 2.847 178 T HA 0.390 4.738 4.350 -0.003 0.000 0.291 178 T C -0.975 173.622 174.700 -0.172 0.000 0.998 178 T CA -0.400 61.703 62.100 0.006 0.000 0.967 178 T CB 0.957 69.804 68.868 -0.035 0.000 0.954 178 T HN 0.504 nan 8.240 nan 0.000 0.441 179 L N 4.319 125.218 121.223 -0.540 0.000 2.257 179 L HA 0.590 4.928 4.340 -0.003 0.000 0.290 179 L C -0.210 176.428 176.870 -0.387 0.000 1.044 179 L CA 0.324 54.768 54.840 -0.660 0.000 0.810 179 L CB 0.715 41.973 42.059 -1.334 0.000 1.193 179 L HN 0.543 nan 8.230 nan 0.000 0.425 180 T N 6.515 120.931 114.554 -0.229 0.000 2.797 180 T HA 0.695 5.043 4.350 -0.003 0.000 0.279 180 T C -0.325 174.315 174.700 -0.099 0.000 0.991 180 T CA -0.359 61.648 62.100 -0.156 0.000 0.979 180 T CB 1.034 69.837 68.868 -0.108 0.000 0.943 180 T HN 0.483 nan 8.240 nan 0.000 0.444 181 L N 1.718 122.900 121.223 -0.069 0.000 2.327 181 L HA 0.604 4.942 4.340 -0.003 0.000 0.258 181 L C 0.821 177.699 176.870 0.013 0.000 1.024 181 L CA -1.400 53.442 54.840 0.004 0.000 0.825 181 L CB 2.105 44.215 42.059 0.085 0.000 1.386 181 L HN 0.686 nan 8.230 nan 0.000 0.417 182 T N -2.805 111.773 114.554 0.041 0.000 2.903 182 T HA 0.035 4.383 4.350 -0.003 0.000 0.314 182 T C 0.867 175.615 174.700 0.080 0.000 1.078 182 T CA -0.286 61.839 62.100 0.042 0.000 1.114 182 T CB 1.011 69.905 68.868 0.044 0.000 0.987 182 T HN 0.759 nan 8.240 nan 0.000 0.548 183 K N 0.889 121.328 120.400 0.064 0.000 2.152 183 K HA -0.186 4.132 4.320 -0.003 0.000 0.206 183 K C 1.339 178.030 176.600 0.152 0.000 1.048 183 K CA 1.770 58.122 56.287 0.109 0.000 0.933 183 K CB -0.237 32.302 32.500 0.065 0.000 0.721 183 K HN 0.659 nan 8.250 nan 0.000 0.447 184 D N 0.650 121.108 120.400 0.097 0.000 2.078 184 D HA -0.181 4.457 4.640 -0.003 0.000 0.193 184 D C 1.812 178.163 176.300 0.085 0.000 0.990 184 D CA 1.384 55.429 54.000 0.075 0.000 0.827 184 D CB -0.235 40.592 40.800 0.044 0.000 0.975 184 D HN 0.283 nan 8.370 nan 0.000 0.451 185 E N -0.562 119.705 120.200 0.112 0.000 2.150 185 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 185 E C 1.958 178.707 176.600 0.249 0.000 0.985 185 E CA 0.621 57.110 56.400 0.148 0.000 0.814 185 E CB -0.418 29.383 29.700 0.169 0.000 0.752 185 E HN 0.363 nan 8.360 nan 0.000 0.466 186 Y N 1.456 121.851 120.300 0.158 0.000 2.114 186 Y HA -0.225 4.324 4.550 -0.003 0.000 0.282 186 Y C 1.674 177.712 175.900 0.230 0.000 1.165 186 Y CA 2.405 60.628 58.100 0.206 0.000 1.148 186 Y CB -0.187 38.309 38.460 0.060 0.000 0.972 186 Y HN 0.124 nan 8.280 nan 0.000 0.504 187 E N -0.483 119.713 120.200 -0.008 0.000 2.358 187 E HA -0.096 4.252 4.350 -0.003 0.000 0.195 187 E C 2.046 178.576 176.600 -0.117 0.000 1.010 187 E CA 0.225 56.557 56.400 -0.114 0.000 0.856 187 E CB -0.053 29.656 29.700 0.016 0.000 0.795 187 E HN 0.481 nan 8.360 nan 0.000 0.504 188 R N 0.081 120.505 120.500 -0.127 0.000 2.280 188 R HA 0.022 4.360 4.340 -0.003 0.000 0.207 188 R C 0.488 176.483 176.300 -0.509 0.000 1.043 188 R CA 0.604 56.523 56.100 -0.301 0.000 1.006 188 R CB 0.172 30.257 30.300 -0.358 0.000 0.885 188 R HN 0.178 nan 8.270 nan 0.000 0.467 189 H N -1.203 117.819 119.070 -0.081 0.000 2.907 189 H HA 0.161 4.714 4.556 -0.004 0.000 0.361 189 H C 0.007 175.257 175.328 -0.130 0.000 1.194 189 H CA -0.604 55.355 56.048 -0.148 0.000 1.152 189 H CB 1.796 31.402 29.762 -0.260 0.000 1.867 189 H HN 0.063 nan 8.280 nan 0.000 0.561 190 N N -1.549 117.124 118.700 -0.045 0.000 2.011 190 N HA -0.009 4.729 4.740 -0.003 0.000 0.228 190 N C -0.599 174.871 175.510 -0.068 0.000 1.378 190 N CA -0.204 52.855 53.050 0.016 0.000 0.852 190 N CB 0.838 39.347 38.487 0.038 0.000 1.111 190 N HN 0.183 nan 8.380 nan 0.000 0.497 191 S N 0.098 115.633 115.700 -0.275 0.000 2.438 191 S HA 0.415 4.883 4.470 -0.003 0.000 0.293 191 S C -1.628 172.609 174.600 -0.605 0.000 1.141 191 S CA -0.424 57.595 58.200 -0.302 0.000 1.080 191 S CB 0.105 63.185 63.200 -0.200 0.000 0.978 191 S HN 0.276 nan 8.310 nan 0.000 0.479 192 Y N 2.415 122.436 120.300 -0.465 0.000 2.361 192 Y HA 0.457 5.005 4.550 -0.003 0.000 0.337 192 Y C 0.328 176.043 175.900 -0.308 0.000 0.965 192 Y CA -0.648 57.171 58.100 -0.468 0.000 1.091 192 Y CB 2.528 40.443 38.460 -0.907 0.000 1.182 192 Y HN 0.473 nan 8.280 nan 0.000 0.450 193 T N 2.563 117.166 114.554 0.080 0.000 3.011 193 T HA 0.217 4.565 4.350 -0.003 0.000 0.303 193 T C -1.408 173.216 174.700 -0.127 0.000 0.997 193 T CA -0.540 61.550 62.100 -0.016 0.000 1.007 193 T CB 0.775 69.604 68.868 -0.064 0.000 1.017 193 T HN 0.737 nan 8.240 nan 0.000 0.443 194 c N 4.011 122.415 118.600 -0.327 0.000 2.273 194 c HA 0.548 5.116 4.570 -0.003 0.000 0.328 194 c C 1.369 175.225 174.090 -0.389 0.000 1.275 194 c CA -0.166 55.740 56.329 -0.704 0.000 1.704 194 c CB -0.163 41.870 42.510 -0.795 0.000 2.326 194 c HN 1.156 nan 8.230 nan 0.000 0.517 195 E N 3.967 123.948 120.200 -0.365 0.000 2.101 195 E HA 0.475 4.823 4.350 -0.003 0.000 0.194 195 E C 0.549 177.037 176.600 -0.185 0.000 0.950 195 E CA 0.841 57.112 56.400 -0.215 0.000 0.917 195 E CB 0.342 29.946 29.700 -0.160 0.000 0.963 195 E HN 1.367 nan 8.360 nan 0.000 0.476 196 A N 0.372 123.081 122.820 -0.185 0.000 2.429 196 A HA -0.086 4.232 4.320 -0.003 0.000 0.684 196 A C -0.384 177.130 177.584 -0.116 0.000 0.143 196 A CA 0.700 52.638 52.037 -0.165 0.000 0.046 196 A CB -1.591 17.289 19.000 -0.199 0.000 3.961 196 A HN 0.257 nan 8.150 nan 0.000 0.546 197 T N 3.178 117.674 114.554 -0.097 0.000 2.792 197 T HA 0.709 5.057 4.350 -0.003 0.000 0.280 197 T C -0.371 174.312 174.700 -0.029 0.000 0.990 197 T CA 0.021 62.084 62.100 -0.061 0.000 0.960 197 T CB 1.277 70.106 68.868 -0.066 0.000 0.939 197 T HN 1.205 nan 8.240 nan 0.000 0.439 198 H N 0.655 119.646 119.070 -0.131 0.000 2.980 198 H HA 0.437 4.991 4.556 -0.003 0.000 0.367 198 H C 0.980 176.260 175.328 -0.080 0.000 1.206 198 H CA -0.850 55.117 56.048 -0.135 0.000 1.126 198 H CB 1.690 31.348 29.762 -0.174 0.000 1.838 198 H HN 0.428 nan 8.280 nan 0.000 0.552 199 K N 0.323 120.319 120.400 -0.674 0.000 2.113 199 K HA -0.154 4.164 4.320 -0.003 0.000 0.208 199 K C 1.204 177.715 176.600 -0.148 0.000 1.047 199 K CA 2.109 58.166 56.287 -0.383 0.000 0.928 199 K CB -0.274 31.956 32.500 -0.449 0.000 0.716 199 K HN 0.792 nan 8.250 nan 0.000 0.446 200 T N -2.317 112.237 114.554 0.001 0.000 3.113 200 T HA 0.019 4.367 4.350 -0.003 0.000 0.263 200 T C 0.792 175.546 174.700 0.089 0.000 1.143 200 T CA 0.085 62.270 62.100 0.142 0.000 1.090 200 T CB 0.202 69.256 68.868 0.310 0.000 0.922 200 T HN -0.029 nan 8.240 nan 0.000 0.521 201 S N 0.248 115.982 115.700 0.057 0.000 2.536 201 S HA 0.495 4.963 4.470 -0.003 0.000 0.287 201 S C 1.182 175.782 174.600 0.000 0.000 1.101 201 S CA -0.166 58.051 58.200 0.028 0.000 0.950 201 S CB 1.878 65.094 63.200 0.028 0.000 1.056 201 S HN 0.443 nan 8.310 nan 0.000 0.481 202 T N 0.851 115.403 114.554 -0.003 0.000 2.851 202 T HA 0.096 4.444 4.350 -0.003 0.000 0.262 202 T C 0.958 175.648 174.700 -0.018 0.000 1.043 202 T CA 1.013 63.105 62.100 -0.013 0.000 1.140 202 T CB -0.506 68.357 68.868 -0.009 0.000 0.872 202 T HN 0.693 nan 8.240 nan 0.000 0.446 203 S N 1.641 117.332 115.700 -0.015 0.000 2.681 203 S HA 0.688 5.156 4.470 -0.003 0.000 0.299 203 S C -3.074 171.510 174.600 -0.026 0.000 1.113 203 S CA -1.755 56.432 58.200 -0.021 0.000 1.013 203 S CB 1.162 64.351 63.200 -0.019 0.000 1.076 203 S HN 0.107 nan 8.310 nan 0.000 0.534 204 P HA 0.204 nan 4.420 nan 0.000 0.267 204 P C -0.849 176.424 177.300 -0.046 0.000 1.200 204 P CA -0.048 63.024 63.100 -0.047 0.000 0.772 204 P CB 0.145 31.811 31.700 -0.056 0.000 0.855 205 I N 2.228 122.764 120.570 -0.057 0.000 2.291 205 I HA 0.135 4.303 4.170 -0.003 0.000 0.292 205 I C -0.127 175.946 176.117 -0.073 0.000 1.064 205 I CA -0.474 60.793 61.300 -0.056 0.000 1.269 205 I CB 0.561 38.525 38.000 -0.061 0.000 1.418 205 I HN -0.031 nan 8.210 nan 0.000 0.485 206 V N 6.724 126.603 119.914 -0.058 0.000 2.472 206 V HA 0.436 4.554 4.120 -0.003 0.000 0.290 206 V C -0.074 175.989 176.094 -0.052 0.000 1.037 206 V CA -0.606 61.655 62.300 -0.065 0.000 0.908 206 V CB 1.812 33.605 31.823 -0.051 0.000 0.985 206 V HN 0.524 nan 8.190 nan 0.000 0.454 207 K N 2.254 122.616 120.400 -0.063 0.000 2.578 207 K HA 0.698 5.016 4.320 -0.003 0.000 0.250 207 K C -1.017 175.581 176.600 -0.004 0.000 0.955 207 K CA 0.005 56.275 56.287 -0.029 0.000 0.825 207 K CB 2.038 34.515 32.500 -0.039 0.000 1.151 207 K HN 0.761 nan 8.250 nan 0.000 0.432 208 S N 2.362 118.086 115.700 0.041 0.000 2.599 208 S HA 0.777 5.245 4.470 -0.003 0.000 0.287 208 S C -1.472 173.233 174.600 0.175 0.000 1.105 208 S CA -0.804 57.425 58.200 0.049 0.000 0.899 208 S CB 0.773 63.969 63.200 -0.006 0.000 1.100 208 S HN 0.448 nan 8.310 nan 0.000 0.482 209 F N -0.128 119.896 119.950 0.124 0.000 2.613 209 F HA 0.743 5.268 4.527 -0.003 0.000 0.314 209 F C -0.907 174.986 175.800 0.154 0.000 1.075 209 F CA -0.974 57.097 58.000 0.119 0.000 0.945 209 F CB 1.139 40.208 39.000 0.115 0.000 1.310 209 F HN 0.292 nan 8.300 nan 0.000 0.467 210 N N 1.732 120.628 118.700 0.328 0.000 2.342 210 N HA 0.394 5.131 4.740 -0.003 0.000 0.293 210 N C -1.101 174.609 175.510 0.333 0.000 1.026 210 N CA -0.790 52.394 53.050 0.224 0.000 0.857 210 N CB 2.283 40.840 38.487 0.117 0.000 1.256 210 N HN 0.606 nan 8.380 nan 0.000 0.484 211 R N 0.678 121.358 120.500 0.300 0.000 2.438 211 R HA 0.152 4.490 4.340 -0.003 0.000 0.287 211 R C 0.020 176.404 176.300 0.139 0.000 1.077 211 R CA -0.130 56.122 56.100 0.254 0.000 1.034 211 R CB 1.059 31.481 30.300 0.204 0.000 0.993 211 R HN 0.397 nan 8.270 nan 0.000 0.459 212 E N 3.089 123.360 120.200 0.118 0.000 2.400 212 E HA 0.098 4.446 4.350 -0.003 0.000 0.232 212 E C -0.264 176.371 176.600 0.059 0.000 0.988 212 E CA -0.324 56.123 56.400 0.078 0.000 0.823 212 E CB 0.648 30.392 29.700 0.073 0.000 1.246 212 E HN 0.608 nan 8.360 nan 0.000 0.441 213 C N 0.000 119.328 119.300 0.046 0.000 2.653 213 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 213 C CA 0.000 59.038 59.018 0.033 0.000 1.963 213 C CB 0.000 27.750 27.740 0.017 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568