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 1zrc_1_B DATA FIRST_RESID 8 DATA SEQUENCE DPTLEWFLSH CHIHKYPSKS TLIHQGEKAE TLYYIVKGSV AVLIKDEEGK DATA SEQUENCE EMILSYLNQG DFIGELGLFE EGQERSAWVR AKTACEVAEI SYKKFRQLIQ DATA SEQUENCE VNPDILMRLS AQMARRLQVT SEKVGNLAFL DVTGRIAQTL LNLAKQPDAM DATA SEQUENCE THPDGMQIKI TRQEIGQIVG CSRETVGRIL KMLEDQNLIS AHGKTIVVYG 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.361 176.300 0.101 0.000 2.045 8 D CA 0.000 54.053 54.000 0.089 0.000 0.868 8 D CB 0.000 40.858 40.800 0.097 0.000 0.688 9 P HA 0.059 nan 4.420 nan 0.000 0.211 9 P C 1.444 178.854 177.300 0.183 0.000 1.191 9 P CA 1.991 65.160 63.100 0.115 0.000 0.909 9 P CB -0.226 31.523 31.700 0.081 0.000 0.770 10 T N 0.628 115.305 114.554 0.204 0.000 2.544 10 T HA -0.190 4.117 4.350 -0.072 0.000 0.264 10 T C 1.745 176.652 174.700 0.345 0.000 1.096 10 T CA 1.402 63.700 62.100 0.331 0.000 1.181 10 T CB -1.151 67.886 68.868 0.281 0.000 0.864 10 T HN -0.095 nan 8.240 nan 0.000 0.415 11 L N 1.292 122.657 121.223 0.235 0.000 2.270 11 L HA -0.107 4.190 4.340 -0.072 0.000 0.217 11 L C 2.506 179.475 176.870 0.165 0.000 1.107 11 L CA 1.501 56.454 54.840 0.188 0.000 0.772 11 L CB -0.713 41.434 42.059 0.146 0.000 0.902 11 L HN 0.246 nan 8.230 nan 0.000 0.439 12 E N -1.213 119.096 120.200 0.181 0.000 2.016 12 E HA -0.275 4.031 4.350 -0.072 0.000 0.190 12 E C 2.071 178.793 176.600 0.203 0.000 0.985 12 E CA 1.218 57.705 56.400 0.146 0.000 0.802 12 E CB -0.558 29.227 29.700 0.142 0.000 0.762 12 E HN 0.537 nan 8.360 nan 0.000 0.448 13 W N 1.459 122.819 121.300 0.100 0.000 2.304 13 W HA -0.293 4.327 4.660 -0.067 0.000 0.315 13 W C 2.134 178.753 176.519 0.166 0.000 1.233 13 W CA 2.407 59.828 57.345 0.127 0.000 1.261 13 W CB -1.289 28.234 29.460 0.106 0.000 1.150 13 W HN 0.167 nan 8.180 nan 0.000 0.494 14 F N 1.084 120.867 119.950 -0.278 0.000 2.025 14 F HA -0.292 4.194 4.527 -0.068 0.000 0.297 14 F C 2.286 177.940 175.800 -0.243 0.000 1.132 14 F CA 2.911 60.630 58.000 -0.468 0.000 1.191 14 F CB -1.107 37.742 39.000 -0.251 0.000 0.963 14 F HN -0.093 nan 8.300 nan 0.000 0.481 15 L N 0.031 121.019 121.223 -0.392 0.000 2.151 15 L HA -0.331 3.966 4.340 -0.072 0.000 0.215 15 L C 2.453 179.135 176.870 -0.313 0.000 1.084 15 L CA 1.493 56.066 54.840 -0.445 0.000 0.764 15 L CB -1.281 40.648 42.059 -0.215 0.000 0.891 15 L HN 0.194 nan 8.230 nan 0.000 0.435 16 S N -0.975 114.639 115.700 -0.144 0.000 2.374 16 S HA -0.226 4.201 4.470 -0.072 0.000 0.227 16 S C 1.586 176.077 174.600 -0.182 0.000 1.037 16 S CA 1.682 59.834 58.200 -0.079 0.000 1.024 16 S CB -0.485 62.766 63.200 0.084 0.000 0.861 16 S HN 0.563 nan 8.310 nan 0.000 0.456 17 H N -0.929 117.937 119.070 -0.339 0.000 2.526 17 H HA 0.347 4.858 4.556 -0.074 0.000 0.274 17 H C -0.064 175.071 175.328 -0.321 0.000 0.999 17 H CA -0.905 54.973 56.048 -0.282 0.000 1.157 17 H CB -0.392 29.204 29.762 -0.275 0.000 1.407 17 H HN 0.251 nan 8.280 nan 0.000 0.568 18 C N 1.588 120.696 119.300 -0.320 0.000 2.307 18 C HA 0.111 4.527 4.460 -0.072 0.000 0.340 18 C C 0.860 175.746 174.990 -0.174 0.000 1.275 18 C CA -0.682 58.146 59.018 -0.316 0.000 1.811 18 C CB -0.074 27.355 27.740 -0.519 0.000 2.372 18 C HN 0.591 nan 8.230 nan 0.000 0.531 19 H N 3.697 122.657 119.070 -0.183 0.000 3.195 19 H HA 0.118 4.615 4.556 -0.097 0.000 0.241 19 H C 0.419 175.682 175.328 -0.110 0.000 1.823 19 H CA -0.107 55.873 56.048 -0.113 0.000 1.466 19 H CB -0.220 29.474 29.762 -0.113 0.000 1.819 19 H HN 0.659 nan 8.280 nan 0.000 0.575 20 I N 3.205 123.788 120.570 0.022 0.000 2.996 20 I HA -0.198 3.929 4.170 -0.072 0.000 0.311 20 I C -0.212 176.146 176.117 0.401 0.000 1.219 20 I CA 0.771 62.136 61.300 0.109 0.000 1.452 20 I CB 0.137 38.170 38.000 0.054 0.000 1.319 20 I HN 0.484 nan 8.210 nan 0.000 0.564 21 H N 6.049 125.199 119.070 0.133 0.000 3.043 21 H HA 0.694 5.247 4.556 -0.006 0.000 0.302 21 H C -0.801 174.606 175.328 0.131 0.000 1.506 21 H CA -0.947 55.175 56.048 0.124 0.000 1.282 21 H CB 1.029 30.886 29.762 0.158 0.000 1.914 21 H HN 0.356 nan 8.280 nan 0.000 0.625 22 K N 0.942 121.450 120.400 0.181 0.000 2.513 22 K HA 0.344 4.620 4.320 -0.072 0.000 0.251 22 K C -1.615 175.005 176.600 0.032 0.000 0.939 22 K CA -0.462 55.901 56.287 0.127 0.000 0.793 22 K CB 2.044 34.565 32.500 0.036 0.000 1.241 22 K HN 0.483 nan 8.250 nan 0.000 0.431 23 Y N 2.705 123.054 120.300 0.082 0.000 2.391 23 Y HA 0.329 4.861 4.550 -0.030 0.000 0.341 23 Y C -1.986 173.938 175.900 0.040 0.000 0.965 23 Y CA -1.749 56.390 58.100 0.065 0.000 1.067 23 Y CB 2.083 40.586 38.460 0.071 0.000 1.199 23 Y HN 0.383 nan 8.280 nan 0.000 0.450 24 P HA 0.111 nan 4.420 nan 0.000 0.278 24 P C -0.025 177.334 177.300 0.099 0.000 1.258 24 P CA -0.340 62.819 63.100 0.098 0.000 0.811 24 P CB 1.644 33.379 31.700 0.059 0.000 1.063 25 S N 0.396 116.131 115.700 0.059 0.000 2.587 25 S HA 0.011 4.438 4.470 -0.072 0.000 0.260 25 S C 0.958 175.582 174.600 0.040 0.000 1.353 25 S CA 0.373 58.597 58.200 0.040 0.000 0.995 25 S CB -0.645 62.566 63.200 0.019 0.000 0.912 25 S HN 0.536 nan 8.310 nan 0.000 0.568 26 K N -0.937 119.478 120.400 0.025 0.000 3.510 26 K HA -0.193 4.084 4.320 -0.072 0.000 0.312 26 K C 0.171 176.791 176.600 0.034 0.000 1.271 26 K CA 1.287 57.586 56.287 0.020 0.000 1.002 26 K CB -2.131 30.378 32.500 0.015 0.000 1.262 26 K HN 0.862 nan 8.250 nan 0.000 0.424 27 S N 0.792 116.531 115.700 0.066 0.000 2.562 27 S HA 0.324 4.751 4.470 -0.072 0.000 0.275 27 S C 0.143 174.790 174.600 0.077 0.000 1.281 27 S CA -0.107 58.157 58.200 0.106 0.000 1.045 27 S CB 1.718 65.033 63.200 0.192 0.000 0.962 27 S HN 0.246 nan 8.310 nan 0.000 0.503 28 T N 1.600 116.192 114.554 0.063 0.000 2.845 28 T HA 0.501 4.807 4.350 -0.072 0.000 0.288 28 T C 0.605 175.272 174.700 -0.054 0.000 0.980 28 T CA -0.811 61.268 62.100 -0.034 0.000 1.071 28 T CB 0.702 69.503 68.868 -0.113 0.000 0.941 28 T HN 0.435 nan 8.240 nan 0.000 0.487 29 L N 2.980 124.066 121.223 -0.229 0.000 2.316 29 L HA 0.491 4.788 4.340 -0.072 0.000 0.207 29 L C 0.306 176.993 176.870 -0.304 0.000 1.070 29 L CA 0.767 55.363 54.840 -0.406 0.000 0.820 29 L CB -0.223 41.365 42.059 -0.786 0.000 0.992 29 L HN 0.644 nan 8.230 nan 0.000 0.466 30 I N -1.526 118.866 120.570 -0.296 0.000 2.509 30 I HA 0.270 4.397 4.170 -0.072 0.000 0.293 30 I C -0.424 175.529 176.117 -0.273 0.000 1.020 30 I CA -0.419 60.742 61.300 -0.233 0.000 1.088 30 I CB 1.586 39.436 38.000 -0.249 0.000 1.267 30 I HN -0.006 nan 8.210 nan 0.000 0.430 31 H N 5.461 124.399 119.070 -0.220 0.000 2.581 31 H HA 0.241 4.752 4.556 -0.075 0.000 0.308 31 H C -0.359 174.512 175.328 -0.761 0.000 1.040 31 H CA -0.537 55.210 56.048 -0.502 0.000 1.231 31 H CB 1.527 31.136 29.762 -0.254 0.000 1.396 31 H HN 0.529 nan 8.280 nan 0.000 0.467 32 Q N 1.327 120.331 119.800 -1.327 0.000 2.283 32 Q HA -0.006 4.291 4.340 -0.072 0.000 0.301 32 Q C 0.772 176.451 176.000 -0.536 0.000 1.063 32 Q CA 1.434 56.687 55.803 -0.917 0.000 0.952 32 Q CB 0.433 28.451 28.738 -1.200 0.000 1.166 32 Q HN 1.109 nan 8.270 nan 0.000 0.381 33 G N 3.538 112.173 108.800 -0.276 0.000 2.254 33 G HA2 -0.221 3.696 3.960 -0.072 0.000 0.225 33 G HA3 -0.221 3.696 3.960 -0.072 0.000 0.225 33 G C -0.047 174.791 174.900 -0.103 0.000 1.003 33 G CA 0.170 45.177 45.100 -0.154 0.000 0.622 33 G HN 0.627 nan 8.290 nan 0.000 0.507 34 E N 0.972 121.106 120.200 -0.110 0.000 2.371 34 E HA 0.417 4.724 4.350 -0.072 0.000 0.257 34 E C 0.146 176.727 176.600 -0.033 0.000 1.134 34 E CA -0.630 55.733 56.400 -0.061 0.000 0.919 34 E CB 0.541 30.212 29.700 -0.048 0.000 1.025 34 E HN 0.013 nan 8.360 nan 0.000 0.438 35 K N 0.766 121.156 120.400 -0.016 0.000 2.401 35 K HA 0.190 4.467 4.320 -0.072 0.000 0.278 35 K C -0.543 176.060 176.600 0.006 0.000 1.018 35 K CA -0.046 56.244 56.287 0.004 0.000 0.981 35 K CB 1.018 33.520 32.500 0.003 0.000 0.933 35 K HN 0.493 nan 8.250 nan 0.000 0.477 36 A N 3.162 126.008 122.820 0.043 0.000 2.276 36 A HA 0.357 4.633 4.320 -0.072 0.000 0.316 36 A C 0.101 177.652 177.584 -0.055 0.000 1.229 36 A CA -0.435 51.620 52.037 0.030 0.000 0.851 36 A CB 0.402 19.506 19.000 0.174 0.000 1.165 36 A HN 0.819 nan 8.150 nan 0.000 0.513 37 E N 0.925 120.865 120.200 -0.433 0.000 2.703 37 E HA 0.101 4.408 4.350 -0.072 0.000 0.214 37 E C -0.689 175.290 176.600 -1.036 0.000 0.944 37 E CA 0.081 56.097 56.400 -0.639 0.000 1.299 37 E CB 1.165 30.740 29.700 -0.208 0.000 1.189 37 E HN 0.579 nan 8.360 nan 0.000 0.597 38 T N 1.529 115.505 114.554 -0.963 0.000 2.863 38 T HA 0.532 4.838 4.350 -0.072 0.000 0.285 38 T C -1.189 173.217 174.700 -0.491 0.000 1.009 38 T CA -0.636 61.066 62.100 -0.663 0.000 0.989 38 T CB 2.127 70.724 68.868 -0.451 0.000 1.004 38 T HN -0.017 nan 8.240 nan 0.000 0.455 39 L N 3.088 124.123 121.223 -0.313 0.000 2.333 39 L HA 0.682 4.979 4.340 -0.072 0.000 0.280 39 L C -1.701 175.121 176.870 -0.080 0.000 1.004 39 L CA -0.587 54.246 54.840 -0.011 0.000 0.820 39 L CB 0.574 42.591 42.059 -0.069 0.000 1.247 39 L HN 0.579 nan 8.230 nan 0.000 0.416 40 Y N 4.200 124.557 120.300 0.094 0.000 2.545 40 Y HA 0.622 5.120 4.550 -0.086 0.000 0.324 40 Y C -1.002 175.005 175.900 0.179 0.000 1.220 40 Y CA -0.381 57.781 58.100 0.104 0.000 1.290 40 Y CB 1.362 39.827 38.460 0.009 0.000 1.355 40 Y HN 0.577 nan 8.280 nan 0.000 0.516 41 Y N 0.904 121.287 120.300 0.139 0.000 2.313 41 Y HA 0.432 4.934 4.550 -0.080 0.000 0.320 41 Y C -1.474 174.417 175.900 -0.016 0.000 1.171 41 Y CA -1.248 56.809 58.100 -0.071 0.000 1.093 41 Y CB 0.742 39.157 38.460 -0.074 0.000 1.224 41 Y HN 0.555 nan 8.280 nan 0.000 0.421 42 I N 7.777 128.216 120.570 -0.217 0.000 2.389 42 I HA 0.047 4.174 4.170 -0.072 0.000 0.295 42 I C 0.750 176.878 176.117 0.019 0.000 1.117 42 I CA 0.063 61.318 61.300 -0.075 0.000 1.317 42 I CB 0.673 38.584 38.000 -0.147 0.000 1.431 42 I HN 0.645 nan 8.210 nan 0.000 0.521 43 V N 5.257 125.306 119.914 0.225 0.000 2.379 43 V HA -0.090 3.987 4.120 -0.072 0.000 0.245 43 V C 0.867 177.036 176.094 0.126 0.000 1.044 43 V CA 1.366 63.814 62.300 0.248 0.000 1.036 43 V CB -0.531 31.404 31.823 0.188 0.000 0.664 43 V HN 0.714 nan 8.190 nan 0.000 0.453 44 K N -1.278 119.175 120.400 0.088 0.000 2.542 44 K HA 0.533 4.810 4.320 -0.072 0.000 0.259 44 K C -0.433 176.190 176.600 0.039 0.000 0.932 44 K CA 0.280 56.599 56.287 0.054 0.000 0.820 44 K CB 1.882 34.416 32.500 0.057 0.000 1.345 44 K HN 0.376 nan 8.250 nan 0.000 0.432 45 G N 0.891 109.699 108.800 0.014 0.000 2.373 45 G HA2 0.101 4.018 3.960 -0.072 0.000 0.634 45 G HA3 0.101 4.018 3.960 -0.072 0.000 0.634 45 G C -1.460 173.424 174.900 -0.025 0.000 1.267 45 G CA -0.348 44.753 45.100 0.002 0.000 1.008 45 G HN 1.202 nan 8.290 nan 0.000 0.497 46 S N -1.687 113.991 115.700 -0.037 0.000 2.537 46 S HA 0.933 5.360 4.470 -0.072 0.000 0.270 46 S C -0.418 174.154 174.600 -0.047 0.000 1.142 46 S CA 0.244 58.411 58.200 -0.055 0.000 0.870 46 S CB 1.752 64.897 63.200 -0.091 0.000 1.112 46 S HN 2.372 nan 8.310 nan 0.000 0.466 47 V N -1.433 118.465 119.914 -0.027 0.000 3.141 47 V HA 1.056 5.133 4.120 -0.072 0.000 0.312 47 V C -0.230 175.924 176.094 0.100 0.000 1.157 47 V CA -0.922 61.376 62.300 -0.003 0.000 1.041 47 V CB 1.171 32.961 31.823 -0.055 0.000 1.071 47 V HN 1.678 nan 8.190 nan 0.000 0.441 48 A N 1.062 123.953 122.820 0.119 0.000 2.330 48 A HA 0.831 5.108 4.320 -0.072 0.000 0.313 48 A C -0.728 176.893 177.584 0.062 0.000 1.124 48 A CA -0.666 51.490 52.037 0.199 0.000 0.774 48 A CB 1.548 20.705 19.000 0.262 0.000 1.198 48 A HN 1.233 nan 8.150 nan 0.000 0.465 49 V N 3.530 123.457 119.914 0.020 0.000 2.432 49 V HA 0.564 4.641 4.120 -0.072 0.000 0.275 49 V C -0.223 175.872 176.094 0.002 0.000 1.043 49 V CA -0.152 62.151 62.300 0.006 0.000 0.925 49 V CB 0.369 32.185 31.823 -0.011 0.000 0.985 49 V HN 0.916 nan 8.190 nan 0.000 0.466 50 L N 4.909 126.166 121.223 0.058 0.000 2.415 50 L HA 0.880 5.176 4.340 -0.072 0.000 0.256 50 L C -0.688 176.280 176.870 0.163 0.000 1.010 50 L CA -0.807 54.065 54.840 0.054 0.000 0.826 50 L CB 2.101 44.166 42.059 0.009 0.000 1.405 50 L HN 0.614 nan 8.230 nan 0.000 0.410 51 I N -1.598 119.041 120.570 0.115 0.000 2.892 51 I HA 0.765 4.892 4.170 -0.072 0.000 0.306 51 I C -0.991 175.188 176.117 0.103 0.000 1.078 51 I CA -0.885 60.530 61.300 0.190 0.000 1.032 51 I CB 2.279 40.344 38.000 0.108 0.000 1.229 51 I HN 0.675 nan 8.210 nan 0.000 0.435 52 K N 2.071 122.557 120.400 0.143 0.000 2.328 52 K HA 0.393 4.670 4.320 -0.072 0.000 0.246 52 K C -1.111 175.524 176.600 0.059 0.000 0.955 52 K CA -0.846 55.466 56.287 0.042 0.000 0.817 52 K CB 1.672 34.155 32.500 -0.029 0.000 1.208 52 K HN 0.735 nan 8.250 nan 0.000 0.432 53 D N 0.631 121.043 120.400 0.020 0.000 2.440 53 D HA -0.081 4.515 4.640 -0.072 0.000 0.269 53 D C 0.969 177.287 176.300 0.029 0.000 1.249 53 D CA -0.195 53.817 54.000 0.021 0.000 1.055 53 D CB 0.346 41.147 40.800 0.003 0.000 1.104 53 D HN 0.601 nan 8.370 nan 0.000 0.561 54 E N -0.160 120.053 120.200 0.023 0.000 2.204 54 E HA -0.237 4.070 4.350 -0.072 0.000 0.195 54 E C 0.433 177.044 176.600 0.017 0.000 0.990 54 E CA 1.233 57.649 56.400 0.026 0.000 0.821 54 E CB -0.470 29.241 29.700 0.019 0.000 0.750 54 E HN 0.711 nan 8.360 nan 0.000 0.477 55 E N -0.292 119.911 120.200 0.005 0.000 2.585 55 E HA 0.341 4.648 4.350 -0.072 0.000 0.206 55 E C 0.538 177.126 176.600 -0.020 0.000 1.007 55 E CA 0.215 56.612 56.400 -0.005 0.000 1.028 55 E CB 0.846 30.542 29.700 -0.007 0.000 1.087 55 E HN 0.439 nan 8.360 nan 0.000 0.455 56 G N 1.263 110.047 108.800 -0.028 0.000 2.308 56 G HA2 -0.266 3.651 3.960 -0.072 0.000 0.221 56 G HA3 -0.266 3.651 3.960 -0.072 0.000 0.221 56 G C 0.388 175.244 174.900 -0.073 0.000 1.032 56 G CA -0.519 44.544 45.100 -0.062 0.000 0.623 56 G HN 0.140 nan 8.290 nan 0.000 0.506 57 K N 1.983 122.355 120.400 -0.048 0.000 2.586 57 K HA 0.119 4.396 4.320 -0.072 0.000 0.280 57 K C 0.373 176.938 176.600 -0.057 0.000 0.972 57 K CA 0.968 57.227 56.287 -0.047 0.000 1.040 57 K CB 0.238 32.719 32.500 -0.030 0.000 0.870 57 K HN 0.657 nan 8.250 nan 0.000 0.497 58 E N 1.826 121.988 120.200 -0.064 0.000 2.235 58 E HA 0.413 4.720 4.350 -0.072 0.000 0.265 58 E C -0.333 176.237 176.600 -0.049 0.000 0.940 58 E CA -0.871 55.488 56.400 -0.068 0.000 0.819 58 E CB 1.745 31.390 29.700 -0.093 0.000 1.206 58 E HN 0.208 nan 8.360 nan 0.000 0.409 59 M N 2.460 122.034 119.600 -0.043 0.000 2.165 59 M HA 0.300 4.736 4.480 -0.072 0.000 0.283 59 M C -1.608 174.654 176.300 -0.063 0.000 0.978 59 M CA -0.970 54.301 55.300 -0.048 0.000 0.948 59 M CB 1.452 34.032 32.600 -0.033 0.000 1.599 59 M HN 0.470 nan 8.290 nan 0.000 0.450 60 I N 5.233 125.741 120.570 -0.104 0.000 2.347 60 I HA 0.073 4.199 4.170 -0.072 0.000 0.294 60 I C 1.310 177.324 176.117 -0.170 0.000 1.090 60 I CA 0.321 61.522 61.300 -0.165 0.000 1.314 60 I CB 0.314 38.138 38.000 -0.293 0.000 1.423 60 I HN 0.704 nan 8.210 nan 0.000 0.503 61 L N 3.249 124.399 121.223 -0.122 0.000 2.072 61 L HA 0.032 4.328 4.340 -0.072 0.000 0.205 61 L C 0.989 177.779 176.870 -0.133 0.000 1.079 61 L CA 0.919 55.699 54.840 -0.100 0.000 0.752 61 L CB -0.298 41.727 42.059 -0.056 0.000 0.906 61 L HN 0.700 nan 8.230 nan 0.000 0.436 62 S N -2.689 112.914 115.700 -0.161 0.000 2.578 62 S HA 0.435 4.862 4.470 -0.072 0.000 0.272 62 S C -1.714 172.804 174.600 -0.137 0.000 1.145 62 S CA -0.712 57.393 58.200 -0.158 0.000 0.835 62 S CB 0.987 64.152 63.200 -0.059 0.000 1.104 62 S HN -0.018 nan 8.310 nan 0.000 0.458 63 Y N 1.714 122.002 120.300 -0.020 0.000 2.342 63 Y HA 0.665 5.171 4.550 -0.072 0.000 0.334 63 Y C -0.054 175.828 175.900 -0.030 0.000 1.067 63 Y CA -1.008 57.077 58.100 -0.025 0.000 1.128 63 Y CB 1.386 39.833 38.460 -0.022 0.000 1.200 63 Y HN 0.561 nan 8.280 nan 0.000 0.464 64 L N 4.346 125.650 121.223 0.134 0.000 2.376 64 L HA 0.440 4.737 4.340 -0.072 0.000 0.275 64 L C -0.566 176.304 176.870 -0.000 0.000 0.987 64 L CA -0.503 54.361 54.840 0.039 0.000 0.828 64 L CB 1.543 43.604 42.059 0.002 0.000 1.249 64 L HN 0.706 nan 8.230 nan 0.000 0.409 65 N N 0.944 119.631 118.700 -0.023 0.000 2.818 65 N HA 0.258 4.954 4.740 -0.072 0.000 0.312 65 N C -0.572 174.884 175.510 -0.091 0.000 1.368 65 N CA -0.755 52.266 53.050 -0.049 0.000 0.817 65 N CB 0.146 38.611 38.487 -0.037 0.000 1.116 65 N HN 0.493 nan 8.380 nan 0.000 0.519 66 Q N -0.329 119.422 119.800 -0.080 0.000 2.327 66 Q HA 0.303 4.599 4.340 -0.072 0.000 0.254 66 Q C 0.397 176.299 176.000 -0.163 0.000 0.952 66 Q CA 0.563 56.303 55.803 -0.104 0.000 0.884 66 Q CB 0.340 29.058 28.738 -0.033 0.000 1.224 66 Q HN 0.796 nan 8.270 nan 0.000 0.422 67 G N 3.073 111.675 108.800 -0.330 0.000 2.199 67 G HA2 -0.199 3.718 3.960 -0.072 0.000 0.254 67 G HA3 -0.199 3.718 3.960 -0.072 0.000 0.254 67 G C -0.417 174.153 174.900 -0.551 0.000 0.982 67 G CA 0.201 45.063 45.100 -0.397 0.000 0.632 67 G HN 0.688 nan 8.290 nan 0.000 0.529 68 D N -0.027 120.082 120.400 -0.484 0.000 2.225 68 D HA 0.627 5.223 4.640 -0.072 0.000 0.249 68 D C 0.314 176.358 176.300 -0.425 0.000 1.052 68 D CA -0.178 53.647 54.000 -0.292 0.000 0.909 68 D CB 0.831 41.553 40.800 -0.129 0.000 1.186 68 D HN 0.047 nan 8.370 nan 0.000 0.431 69 F N 0.446 120.281 119.950 -0.192 0.000 2.380 69 F HA 0.485 4.972 4.527 -0.067 0.000 0.321 69 F C 0.727 176.501 175.800 -0.044 0.000 1.103 69 F CA -0.491 57.449 58.000 -0.100 0.000 1.067 69 F CB 0.925 39.889 39.000 -0.059 0.000 1.265 69 F HN 0.005 nan 8.300 nan 0.000 0.517 70 I N 0.005 120.710 120.570 0.226 0.000 2.865 70 I HA 0.432 4.559 4.170 -0.072 0.000 0.302 70 I C 0.340 176.579 176.117 0.204 0.000 1.140 70 I CA -1.084 60.290 61.300 0.124 0.000 1.021 70 I CB 2.002 39.991 38.000 -0.018 0.000 1.233 70 I HN 0.685 nan 8.210 nan 0.000 0.427 71 G N 3.341 112.210 108.800 0.115 0.000 2.323 71 G HA2 -0.252 3.665 3.960 -0.072 0.000 0.292 71 G HA3 -0.252 3.665 3.960 -0.072 0.000 0.292 71 G C 0.277 175.324 174.900 0.245 0.000 1.040 71 G CA 0.803 46.006 45.100 0.172 0.000 0.942 71 G HN 0.846 nan 8.290 nan 0.000 0.506 72 E N -0.609 119.690 120.200 0.165 0.000 2.415 72 E HA 0.242 4.548 4.350 -0.072 0.000 0.197 72 E C 2.336 179.013 176.600 0.128 0.000 1.007 72 E CA 0.101 56.568 56.400 0.113 0.000 0.890 72 E CB -0.152 29.569 29.700 0.035 0.000 0.891 72 E HN 0.512 nan 8.360 nan 0.000 0.496 73 L N 0.733 122.037 121.223 0.135 0.000 2.456 73 L HA 0.077 4.373 4.340 -0.072 0.000 0.224 73 L C 1.960 178.909 176.870 0.132 0.000 1.148 73 L CA 1.070 55.991 54.840 0.136 0.000 0.825 73 L CB -0.314 41.788 42.059 0.072 0.000 0.937 73 L HN 0.345 nan 8.230 nan 0.000 0.450 74 G N -0.315 108.565 108.800 0.132 0.000 2.838 74 G HA2 -0.100 3.817 3.960 -0.072 0.000 0.210 74 G HA3 -0.100 3.817 3.960 -0.072 0.000 0.210 74 G C 1.464 176.201 174.900 -0.273 0.000 1.153 74 G CA -0.179 44.998 45.100 0.128 0.000 0.778 74 G HN 0.208 nan 8.290 nan 0.000 0.539 75 L N -0.421 120.382 121.223 -0.700 0.000 2.191 75 L HA 0.194 4.491 4.340 -0.072 0.000 0.212 75 L C 2.005 178.359 176.870 -0.860 0.000 1.103 75 L CA 1.592 55.617 54.840 -1.358 0.000 0.769 75 L CB -0.317 41.032 42.059 -1.183 0.000 0.908 75 L HN 0.204 nan 8.230 nan 0.000 0.438 76 F N -0.974 118.816 119.950 -0.267 0.000 2.530 76 F HA 0.223 4.707 4.527 -0.071 0.000 0.292 76 F C 1.563 177.303 175.800 -0.100 0.000 1.109 76 F CA 0.127 58.038 58.000 -0.149 0.000 1.450 76 F CB -0.100 38.838 39.000 -0.103 0.000 1.114 76 F HN 0.096 nan 8.300 nan 0.000 0.560 77 E N -0.347 119.898 120.200 0.076 0.000 2.334 77 E HA 0.306 4.613 4.350 -0.072 0.000 0.256 77 E C -0.665 175.950 176.600 0.025 0.000 0.958 77 E CA -0.725 55.705 56.400 0.049 0.000 0.821 77 E CB 1.162 30.894 29.700 0.052 0.000 1.269 77 E HN -0.184 nan 8.360 nan 0.000 0.413 78 E N -0.594 119.626 120.200 0.032 0.000 2.221 78 E HA 0.362 4.669 4.350 -0.072 0.000 0.268 78 E C -0.152 176.472 176.600 0.040 0.000 0.933 78 E CA -0.190 56.233 56.400 0.038 0.000 0.809 78 E CB 1.546 31.265 29.700 0.031 0.000 1.190 78 E HN 0.785 nan 8.360 nan 0.000 0.406 79 G N 1.882 110.710 108.800 0.047 0.000 2.249 79 G HA2 -0.308 3.608 3.960 -0.072 0.000 0.273 79 G HA3 -0.308 3.608 3.960 -0.072 0.000 0.273 79 G C 0.064 174.987 174.900 0.038 0.000 1.036 79 G CA 0.438 45.561 45.100 0.038 0.000 0.824 79 G HN 0.354 nan 8.290 nan 0.000 0.504 80 Q N -0.437 119.396 119.800 0.056 0.000 2.227 80 Q HA 0.505 4.801 4.340 -0.072 0.000 0.245 80 Q C 0.193 176.222 176.000 0.048 0.000 0.926 80 Q CA -0.316 55.518 55.803 0.052 0.000 0.895 80 Q CB 1.266 30.043 28.738 0.065 0.000 1.230 80 Q HN 0.619 nan 8.270 nan 0.000 0.450 81 E N 1.205 121.420 120.200 0.024 0.000 2.221 81 E HA 0.324 4.631 4.350 -0.072 0.000 0.268 81 E C -0.736 175.857 176.600 -0.012 0.000 0.933 81 E CA -1.030 55.370 56.400 -0.001 0.000 0.809 81 E CB 1.253 30.939 29.700 -0.025 0.000 1.190 81 E HN 0.180 nan 8.360 nan 0.000 0.406 82 R N 0.927 121.402 120.500 -0.042 0.000 2.583 82 R HA -0.021 4.276 4.340 -0.072 0.000 0.274 82 R C 0.910 177.151 176.300 -0.098 0.000 0.998 82 R CA 0.231 56.290 56.100 -0.068 0.000 1.081 82 R CB 0.105 30.326 30.300 -0.132 0.000 0.940 82 R HN 0.678 nan 8.270 nan 0.000 0.413 83 S N 0.281 115.940 115.700 -0.069 0.000 2.528 83 S HA 0.295 4.722 4.470 -0.072 0.000 0.219 83 S C 0.656 175.207 174.600 -0.081 0.000 0.985 83 S CA 0.211 58.374 58.200 -0.061 0.000 0.914 83 S CB 0.425 63.610 63.200 -0.024 0.000 0.776 83 S HN 0.756 nan 8.310 nan 0.000 0.526 84 A N -0.191 122.552 122.820 -0.129 0.000 2.566 84 A HA 0.585 4.862 4.320 -0.072 0.000 0.290 84 A C -1.963 175.514 177.584 -0.178 0.000 1.071 84 A CA -1.180 50.797 52.037 -0.100 0.000 0.658 84 A CB -0.097 18.907 19.000 0.007 0.000 1.285 84 A HN 0.339 nan 8.150 nan 0.000 0.427 85 W N 0.067 121.331 121.300 -0.060 0.000 2.251 85 W HA 0.539 5.153 4.660 -0.077 0.000 0.329 85 W C -0.273 176.175 176.519 -0.118 0.000 1.234 85 W CA -0.127 57.158 57.345 -0.099 0.000 1.228 85 W CB 1.310 30.714 29.460 -0.094 0.000 1.135 85 W HN 0.384 nan 8.180 nan 0.000 0.576 86 V N 3.669 123.614 119.914 0.052 0.000 2.419 86 V HA 0.413 4.489 4.120 -0.072 0.000 0.287 86 V C -0.105 175.948 176.094 -0.068 0.000 1.017 86 V CA -1.255 61.019 62.300 -0.042 0.000 0.844 86 V CB 0.802 32.532 31.823 -0.155 0.000 1.011 86 V HN 0.587 nan 8.190 nan 0.000 0.429 87 R N 3.001 123.487 120.500 -0.023 0.000 2.720 87 R HA 0.864 5.161 4.340 -0.072 0.000 0.272 87 R C -0.268 176.011 176.300 -0.035 0.000 0.991 87 R CA -0.415 55.667 56.100 -0.030 0.000 1.010 87 R CB 1.870 32.166 30.300 -0.008 0.000 1.141 87 R HN 0.769 nan 8.270 nan 0.000 0.494 88 A N 2.951 125.753 122.820 -0.030 0.000 2.276 88 A HA 0.303 4.580 4.320 -0.072 0.000 0.316 88 A C 0.117 177.698 177.584 -0.005 0.000 1.229 88 A CA -0.640 51.383 52.037 -0.023 0.000 0.851 88 A CB 1.071 20.065 19.000 -0.011 0.000 1.165 88 A HN 0.925 nan 8.150 nan 0.000 0.513 89 K N 0.651 121.040 120.400 -0.018 0.000 1.995 89 K HA -0.011 4.266 4.320 -0.072 0.000 0.217 89 K C 1.465 178.049 176.600 -0.026 0.000 1.030 89 K CA 1.665 57.932 56.287 -0.034 0.000 0.971 89 K CB -0.516 31.927 32.500 -0.095 0.000 0.775 89 K HN 0.899 nan 8.250 nan 0.000 0.446 90 T N -0.359 114.175 114.554 -0.035 0.000 2.773 90 T HA 0.337 4.644 4.350 -0.072 0.000 0.337 90 T C 0.320 175.026 174.700 0.010 0.000 1.086 90 T CA -0.666 61.425 62.100 -0.016 0.000 0.998 90 T CB 0.420 69.274 68.868 -0.023 0.000 1.281 90 T HN 0.271 nan 8.240 nan 0.000 0.525 91 A N -0.558 122.275 122.820 0.022 0.000 2.354 91 A HA 0.564 4.841 4.320 -0.072 0.000 0.269 91 A C 0.213 177.833 177.584 0.060 0.000 1.109 91 A CA -0.855 51.211 52.037 0.049 0.000 0.800 91 A CB -0.430 18.597 19.000 0.044 0.000 1.045 91 A HN 0.976 nan 8.150 nan 0.000 0.489 92 C N 1.019 120.381 119.300 0.102 0.000 2.561 92 C HA 0.664 5.080 4.460 -0.072 0.000 0.319 92 C C 0.239 175.329 174.990 0.168 0.000 1.198 92 C CA -0.556 58.527 59.018 0.109 0.000 1.665 92 C CB 1.039 28.824 27.740 0.075 0.000 2.258 92 C HN 0.945 nan 8.230 nan 0.000 0.493 93 E N 1.297 121.582 120.200 0.142 0.000 2.121 93 E HA 0.525 4.832 4.350 -0.072 0.000 0.255 93 E C -1.266 175.447 176.600 0.189 0.000 0.906 93 E CA -0.090 56.409 56.400 0.165 0.000 0.745 93 E CB 0.629 30.399 29.700 0.117 0.000 1.155 93 E HN 0.560 nan 8.360 nan 0.000 0.424 94 V N 3.167 123.241 119.914 0.266 0.000 2.347 94 V HA 0.558 4.635 4.120 -0.072 0.000 0.280 94 V C 0.283 176.524 176.094 0.245 0.000 1.021 94 V CA -0.986 61.471 62.300 0.262 0.000 0.847 94 V CB 1.269 33.250 31.823 0.263 0.000 0.990 94 V HN 0.753 nan 8.190 nan 0.000 0.444 95 A N 4.591 127.533 122.820 0.203 0.000 2.404 95 A HA 0.535 4.812 4.320 -0.072 0.000 0.273 95 A C 0.230 177.819 177.584 0.008 0.000 1.144 95 A CA -0.247 51.836 52.037 0.076 0.000 0.806 95 A CB 0.072 19.084 19.000 0.019 0.000 1.080 95 A HN 0.875 nan 8.150 nan 0.000 0.509 96 E N 0.668 120.767 120.200 -0.167 0.000 2.254 96 E HA 0.795 5.102 4.350 -0.072 0.000 0.258 96 E C -0.868 175.578 176.600 -0.256 0.000 1.033 96 E CA -0.678 55.508 56.400 -0.357 0.000 0.893 96 E CB 2.079 31.453 29.700 -0.544 0.000 1.204 96 E HN 0.652 nan 8.360 nan 0.000 0.425 97 I N 0.483 120.890 120.570 -0.272 0.000 2.661 97 I HA 0.013 4.140 4.170 -0.072 0.000 0.290 97 I C -1.166 174.881 176.117 -0.117 0.000 1.734 97 I CA -0.289 60.935 61.300 -0.127 0.000 1.018 97 I CB 1.444 39.431 38.000 -0.022 0.000 1.532 97 I HN 0.663 nan 8.210 nan 0.000 0.488 98 S N 5.886 121.547 115.700 -0.064 0.000 2.576 98 S HA 0.258 4.684 4.470 -0.072 0.000 0.276 98 S C 0.902 175.574 174.600 0.119 0.000 1.339 98 S CA -0.092 58.072 58.200 -0.061 0.000 1.039 98 S CB 0.798 63.979 63.200 -0.032 0.000 0.902 98 S HN 0.580 nan 8.310 nan 0.000 0.516 99 Y N 2.269 122.580 120.300 0.018 0.000 2.081 99 Y HA -0.112 4.397 4.550 -0.068 0.000 0.280 99 Y C 2.480 178.436 175.900 0.093 0.000 1.163 99 Y CA 1.558 59.692 58.100 0.057 0.000 1.135 99 Y CB -1.009 37.450 38.460 -0.002 0.000 0.970 99 Y HN 0.756 nan 8.280 nan 0.000 0.498 100 K N -0.024 120.507 120.400 0.219 0.000 2.020 100 K HA -0.288 3.989 4.320 -0.072 0.000 0.212 100 K C 2.209 178.871 176.600 0.104 0.000 1.050 100 K CA 2.136 58.496 56.287 0.123 0.000 0.929 100 K CB -0.190 32.358 32.500 0.079 0.000 0.714 100 K HN 0.044 nan 8.250 nan 0.000 0.443 101 K N 0.490 120.956 120.400 0.111 0.000 2.097 101 K HA -0.142 4.135 4.320 -0.072 0.000 0.205 101 K C 1.817 178.479 176.600 0.103 0.000 1.050 101 K CA 1.178 57.520 56.287 0.091 0.000 0.938 101 K CB -0.454 32.096 32.500 0.083 0.000 0.718 101 K HN 0.066 nan 8.250 nan 0.000 0.442 102 F N 1.641 121.612 119.950 0.034 0.000 2.075 102 F HA -0.132 4.352 4.527 -0.072 0.000 0.297 102 F C 1.877 177.670 175.800 -0.012 0.000 1.113 102 F CA 1.697 59.720 58.000 0.038 0.000 1.218 102 F CB -0.283 38.779 39.000 0.104 0.000 0.984 102 F HN -0.038 nan 8.300 nan 0.000 0.472 103 R N 0.148 120.636 120.500 -0.020 0.000 2.140 103 R HA -0.269 4.028 4.340 -0.072 0.000 0.250 103 R C 2.164 178.349 176.300 -0.192 0.000 1.150 103 R CA 2.294 58.302 56.100 -0.153 0.000 0.966 103 R CB -0.943 29.331 30.300 -0.042 0.000 0.869 103 R HN 0.528 nan 8.270 nan 0.000 0.445 104 Q N 0.548 120.285 119.800 -0.105 0.000 2.020 104 Q HA -0.126 4.171 4.340 -0.072 0.000 0.202 104 Q C 2.389 178.325 176.000 -0.107 0.000 0.982 104 Q CA 1.336 57.097 55.803 -0.069 0.000 0.838 104 Q CB -0.278 28.454 28.738 -0.009 0.000 0.899 104 Q HN 0.368 nan 8.270 nan 0.000 0.423 105 L N 0.490 121.591 121.223 -0.203 0.000 2.089 105 L HA -0.263 4.034 4.340 -0.072 0.000 0.213 105 L C 2.403 179.166 176.870 -0.179 0.000 1.079 105 L CA 1.215 55.892 54.840 -0.273 0.000 0.758 105 L CB -0.805 40.940 42.059 -0.524 0.000 0.891 105 L HN 0.297 nan 8.230 nan 0.000 0.433 106 I N -0.550 119.806 120.570 -0.356 0.000 2.142 106 I HA -0.318 3.809 4.170 -0.072 0.000 0.240 106 I C 2.742 178.817 176.117 -0.069 0.000 1.078 106 I CA 1.264 62.415 61.300 -0.249 0.000 1.343 106 I CB -0.423 37.370 38.000 -0.345 0.000 1.046 106 I HN 0.341 nan 8.210 nan 0.000 0.405 107 Q N 0.252 120.012 119.800 -0.066 0.000 2.065 107 Q HA -0.265 4.032 4.340 -0.072 0.000 0.213 107 Q C 2.060 178.072 176.000 0.021 0.000 1.012 107 Q CA 2.516 58.309 55.803 -0.017 0.000 0.876 107 Q CB -0.577 28.154 28.738 -0.011 0.000 0.954 107 Q HN 0.618 nan 8.270 nan 0.000 0.413 108 V N -1.697 118.258 119.914 0.068 0.000 3.636 108 V HA 0.135 4.212 4.120 -0.072 0.000 0.279 108 V C 0.070 176.198 176.094 0.057 0.000 1.263 108 V CA 0.890 63.229 62.300 0.064 0.000 1.182 108 V CB -0.926 30.948 31.823 0.085 0.000 0.955 108 V HN 0.522 nan 8.190 nan 0.000 0.443 109 N N 0.392 119.160 118.700 0.114 0.000 4.099 109 N HA 0.116 4.813 4.740 -0.072 0.000 0.152 109 N C -2.510 173.074 175.510 0.125 0.000 1.436 109 N CA -0.011 53.112 53.050 0.122 0.000 0.953 109 N CB 1.122 39.724 38.487 0.191 0.000 1.748 109 N HN 0.064 nan 8.380 nan 0.000 0.751 110 P HA -0.096 nan 4.420 nan 0.000 0.231 110 P C 0.637 177.961 177.300 0.040 0.000 1.158 110 P CA 0.950 64.064 63.100 0.023 0.000 0.763 110 P CB 0.219 31.927 31.700 0.013 0.000 0.805 111 D N 0.024 120.469 120.400 0.075 0.000 2.178 111 D HA -0.178 4.419 4.640 -0.072 0.000 0.201 111 D C 1.817 178.170 176.300 0.090 0.000 0.980 111 D CA 0.534 54.584 54.000 0.082 0.000 0.842 111 D CB -0.568 40.291 40.800 0.099 0.000 0.948 111 D HN 0.015 nan 8.370 nan 0.000 0.472 112 I N 0.219 120.849 120.570 0.100 0.000 2.252 112 I HA -0.123 4.003 4.170 -0.072 0.000 0.245 112 I C 1.883 178.004 176.117 0.007 0.000 1.102 112 I CA 0.868 62.206 61.300 0.064 0.000 1.385 112 I CB -0.333 37.669 38.000 0.004 0.000 1.064 112 I HN 0.206 nan 8.210 nan 0.000 0.414 113 L N -0.112 121.101 121.223 -0.017 0.000 2.201 113 L HA -0.166 4.131 4.340 -0.072 0.000 0.212 113 L C 2.264 179.141 176.870 0.012 0.000 1.105 113 L CA 1.873 56.713 54.840 0.000 0.000 0.775 113 L CB -0.638 41.412 42.059 -0.015 0.000 0.913 113 L HN 0.398 nan 8.230 nan 0.000 0.440 114 M N -0.040 119.572 119.600 0.020 0.000 2.077 114 M HA -0.154 4.283 4.480 -0.072 0.000 0.261 114 M C 2.256 178.568 176.300 0.020 0.000 1.070 114 M CA 1.496 56.811 55.300 0.024 0.000 1.125 114 M CB -0.380 32.241 32.600 0.035 0.000 1.339 114 M HN 0.069 nan 8.290 nan 0.000 0.409 115 R N 0.293 120.817 120.500 0.039 0.000 2.112 115 R HA -0.207 4.090 4.340 -0.072 0.000 0.242 115 R C 2.241 178.547 176.300 0.010 0.000 1.137 115 R CA 1.949 58.093 56.100 0.073 0.000 0.944 115 R CB -2.126 28.274 30.300 0.167 0.000 0.857 115 R HN 0.458 nan 8.270 nan 0.000 0.435 116 L N 1.222 122.337 121.223 -0.181 0.000 1.990 116 L HA -0.168 4.129 4.340 -0.072 0.000 0.213 116 L C 2.190 178.984 176.870 -0.126 0.000 1.072 116 L CA 1.995 56.597 54.840 -0.396 0.000 0.755 116 L CB -0.716 41.000 42.059 -0.570 0.000 0.889 116 L HN 0.070 nan 8.230 nan 0.000 0.432 117 S N -0.214 115.455 115.700 -0.051 0.000 2.383 117 S HA -0.195 4.232 4.470 -0.072 0.000 0.229 117 S C 2.079 176.668 174.600 -0.019 0.000 1.030 117 S CA 1.112 59.298 58.200 -0.024 0.000 1.002 117 S CB -0.701 62.493 63.200 -0.010 0.000 0.829 117 S HN 0.701 nan 8.310 nan 0.000 0.467 118 A N 1.389 124.209 122.820 -0.000 0.000 1.877 118 A HA -0.176 4.101 4.320 -0.072 0.000 0.216 118 A C 2.093 179.688 177.584 0.019 0.000 1.186 118 A CA 1.382 53.428 52.037 0.014 0.000 0.620 118 A CB -0.628 18.393 19.000 0.034 0.000 0.822 118 A HN 0.530 nan 8.150 nan 0.000 0.443 119 Q N -1.286 118.533 119.800 0.032 0.000 2.224 119 Q HA -0.070 4.227 4.340 -0.072 0.000 0.203 119 Q C 2.120 178.132 176.000 0.020 0.000 0.970 119 Q CA 1.269 57.099 55.803 0.046 0.000 0.865 119 Q CB -0.190 28.610 28.738 0.103 0.000 0.922 119 Q HN 0.719 nan 8.270 nan 0.000 0.445 120 M N -0.468 119.129 119.600 -0.004 0.000 2.123 120 M HA -0.107 4.330 4.480 -0.072 0.000 0.263 120 M C 2.343 178.628 176.300 -0.024 0.000 1.069 120 M CA 1.193 56.481 55.300 -0.020 0.000 1.133 120 M CB -0.223 32.348 32.600 -0.048 0.000 1.356 120 M HN 0.227 nan 8.290 nan 0.000 0.415 121 A N 0.514 123.319 122.820 -0.025 0.000 1.892 121 A HA -0.261 4.016 4.320 -0.072 0.000 0.218 121 A C 2.059 179.636 177.584 -0.011 0.000 1.188 121 A CA 2.282 54.305 52.037 -0.022 0.000 0.631 121 A CB -0.698 18.292 19.000 -0.017 0.000 0.822 121 A HN 0.411 nan 8.150 nan 0.000 0.447 122 R N 0.044 120.544 120.500 -0.001 0.000 2.092 122 R HA -0.040 4.257 4.340 -0.072 0.000 0.231 122 R C 2.130 178.430 176.300 0.000 0.000 1.119 122 R CA 1.741 57.843 56.100 0.004 0.000 0.970 122 R CB -0.484 29.824 30.300 0.014 0.000 0.864 122 R HN 0.580 nan 8.270 nan 0.000 0.440 123 R N -0.279 120.220 120.500 -0.001 0.000 2.148 123 R HA -0.074 4.223 4.340 -0.072 0.000 0.227 123 R C 1.990 178.281 176.300 -0.015 0.000 1.103 123 R CA 1.123 57.220 56.100 -0.006 0.000 0.983 123 R CB -0.455 29.843 30.300 -0.002 0.000 0.874 123 R HN 0.168 nan 8.270 nan 0.000 0.451 124 L N 1.179 122.390 121.223 -0.020 0.000 2.023 124 L HA -0.140 4.156 4.340 -0.072 0.000 0.205 124 L C 2.058 178.916 176.870 -0.020 0.000 1.073 124 L CA 1.741 56.566 54.840 -0.025 0.000 0.745 124 L CB -0.473 41.566 42.059 -0.032 0.000 0.900 124 L HN 0.076 nan 8.230 nan 0.000 0.435 125 Q N -0.993 118.799 119.800 -0.014 0.000 2.029 125 Q HA -0.250 4.047 4.340 -0.072 0.000 0.209 125 Q C 2.106 178.101 176.000 -0.008 0.000 0.999 125 Q CA 2.621 58.419 55.803 -0.008 0.000 0.857 125 Q CB -0.616 28.121 28.738 -0.002 0.000 0.926 125 Q HN 0.450 nan 8.270 nan 0.000 0.415 126 V N 0.579 120.488 119.914 -0.008 0.000 2.252 126 V HA -0.321 3.755 4.120 -0.072 0.000 0.249 126 V C 2.257 178.339 176.094 -0.021 0.000 1.056 126 V CA 2.356 64.650 62.300 -0.010 0.000 1.022 126 V CB -1.114 30.704 31.823 -0.008 0.000 0.641 126 V HN 0.487 nan 8.190 nan 0.000 0.445 127 T N -0.377 114.162 114.554 -0.025 0.000 2.759 127 T HA -0.197 4.110 4.350 -0.072 0.000 0.269 127 T C 2.130 176.807 174.700 -0.038 0.000 1.042 127 T CA 1.810 63.889 62.100 -0.034 0.000 1.140 127 T CB -0.298 68.550 68.868 -0.033 0.000 0.864 127 T HN 0.487 nan 8.240 nan 0.000 0.455 128 S N 0.829 116.510 115.700 -0.031 0.000 2.356 128 S HA -0.134 4.293 4.470 -0.072 0.000 0.223 128 S C 2.077 176.657 174.600 -0.033 0.000 1.032 128 S CA 1.224 59.404 58.200 -0.033 0.000 1.005 128 S CB -0.311 62.877 63.200 -0.020 0.000 0.867 128 S HN 0.659 nan 8.310 nan 0.000 0.449 129 E N 1.079 121.269 120.200 -0.017 0.000 2.204 129 E HA -0.184 4.123 4.350 -0.072 0.000 0.195 129 E C 1.965 178.551 176.600 -0.023 0.000 0.990 129 E CA 0.958 57.355 56.400 -0.005 0.000 0.821 129 E CB -0.028 29.676 29.700 0.007 0.000 0.750 129 E HN 0.398 nan 8.360 nan 0.000 0.477 130 K N -0.034 120.343 120.400 -0.038 0.000 2.155 130 K HA -0.073 4.204 4.320 -0.072 0.000 0.203 130 K C 1.914 178.467 176.600 -0.078 0.000 1.052 130 K CA 0.960 57.216 56.287 -0.051 0.000 0.948 130 K CB 0.226 32.694 32.500 -0.053 0.000 0.728 130 K HN 0.016 nan 8.250 nan 0.000 0.448 131 V N 0.634 120.492 119.914 -0.093 0.000 2.358 131 V HA -0.144 3.933 4.120 -0.072 0.000 0.246 131 V C 2.353 178.304 176.094 -0.239 0.000 1.047 131 V CA 2.024 64.240 62.300 -0.141 0.000 1.035 131 V CB -0.878 30.870 31.823 -0.125 0.000 0.658 131 V HN 0.578 nan 8.190 nan 0.000 0.452 132 G N 0.343 109.012 108.800 -0.220 0.000 2.514 132 G HA2 -0.337 3.579 3.960 -0.072 0.000 0.217 132 G HA3 -0.337 3.579 3.960 -0.072 0.000 0.217 132 G C 1.358 176.096 174.900 -0.270 0.000 1.198 132 G CA 1.352 46.243 45.100 -0.348 0.000 0.780 132 G HN 0.610 nan 8.290 nan 0.000 0.565 133 N N 0.124 118.781 118.700 -0.072 0.000 2.060 133 N HA -0.109 4.587 4.740 -0.072 0.000 0.195 133 N C 2.231 177.707 175.510 -0.056 0.000 1.028 133 N CA 0.990 54.029 53.050 -0.018 0.000 0.861 133 N CB -0.234 38.245 38.487 -0.014 0.000 1.029 133 N HN 0.237 nan 8.380 nan 0.000 0.428 134 L N 0.153 121.313 121.223 -0.104 0.000 2.201 134 L HA -0.086 4.211 4.340 -0.072 0.000 0.212 134 L C 2.270 179.068 176.870 -0.121 0.000 1.105 134 L CA 0.575 55.358 54.840 -0.096 0.000 0.775 134 L CB -0.214 41.788 42.059 -0.096 0.000 0.913 134 L HN 0.265 nan 8.230 nan 0.000 0.440 135 A N -1.411 121.264 122.820 -0.241 0.000 2.014 135 A HA 0.030 4.307 4.320 -0.072 0.000 0.210 135 A C 1.634 179.153 177.584 -0.108 0.000 1.188 135 A CA 0.408 52.279 52.037 -0.277 0.000 0.731 135 A CB -0.113 18.576 19.000 -0.520 0.000 0.858 135 A HN 0.283 nan 8.150 nan 0.000 0.464 136 F N -0.008 119.936 119.950 -0.010 0.000 2.656 136 F HA 0.403 4.887 4.527 -0.072 0.000 0.291 136 F C 0.689 176.483 175.800 -0.009 0.000 1.122 136 F CA -0.480 57.515 58.000 -0.009 0.000 1.427 136 F CB -0.270 38.725 39.000 -0.009 0.000 1.125 136 F HN -0.039 nan 8.300 nan 0.000 0.583 137 L N 0.442 121.759 121.223 0.156 0.000 2.334 137 L HA 0.389 4.685 4.340 -0.072 0.000 0.270 137 L C -0.351 176.547 176.870 0.046 0.000 1.018 137 L CA -1.271 53.621 54.840 0.088 0.000 0.811 137 L CB 1.139 43.238 42.059 0.066 0.000 1.271 137 L HN -0.037 nan 8.230 nan 0.000 0.443 138 D N -0.019 120.401 120.400 0.033 0.000 2.423 138 D HA 0.221 4.818 4.640 -0.072 0.000 0.255 138 D C 0.922 177.226 176.300 0.008 0.000 1.174 138 D CA -0.733 53.277 54.000 0.017 0.000 1.008 138 D CB 0.865 41.674 40.800 0.014 0.000 1.101 138 D HN 0.128 nan 8.370 nan 0.000 0.516 139 V N 0.186 120.101 119.914 0.001 0.000 2.219 139 V HA -0.321 3.756 4.120 -0.072 0.000 0.248 139 V C 2.472 178.562 176.094 -0.005 0.000 1.053 139 V CA 2.826 65.123 62.300 -0.005 0.000 1.009 139 V CB -1.153 30.665 31.823 -0.008 0.000 0.636 139 V HN 0.757 nan 8.190 nan 0.000 0.445 140 T N 0.349 114.900 114.554 -0.005 0.000 2.594 140 T HA -0.298 4.009 4.350 -0.072 0.000 0.266 140 T C 1.810 176.507 174.700 -0.005 0.000 1.070 140 T CA 2.136 64.231 62.100 -0.008 0.000 1.166 140 T CB -0.976 67.888 68.868 -0.006 0.000 0.862 140 T HN 0.688 nan 8.240 nan 0.000 0.436 141 G N 1.351 110.152 108.800 0.002 0.000 2.440 141 G HA2 -0.242 3.674 3.960 -0.072 0.000 0.218 141 G HA3 -0.242 3.674 3.960 -0.072 0.000 0.218 141 G C 1.710 176.613 174.900 0.005 0.000 1.154 141 G CA 0.594 45.699 45.100 0.008 0.000 0.767 141 G HN 0.439 nan 8.290 nan 0.000 0.552 142 R N 0.025 120.527 120.500 0.002 0.000 2.070 142 R HA 0.033 4.330 4.340 -0.072 0.000 0.233 142 R C 2.616 178.909 176.300 -0.011 0.000 1.137 142 R CA 1.189 57.286 56.100 -0.005 0.000 0.945 142 R CB -0.654 29.640 30.300 -0.011 0.000 0.845 142 R HN 0.378 nan 8.270 nan 0.000 0.430 143 I N 1.099 121.661 120.570 -0.014 0.000 2.208 143 I HA -0.297 3.829 4.170 -0.072 0.000 0.245 143 I C 2.729 178.834 176.117 -0.020 0.000 1.097 143 I CA 1.278 62.567 61.300 -0.018 0.000 1.363 143 I CB -0.632 37.356 38.000 -0.020 0.000 1.051 143 I HN 0.191 nan 8.210 nan 0.000 0.413 144 A N 0.481 123.290 122.820 -0.018 0.000 1.842 144 A HA -0.357 3.920 4.320 -0.072 0.000 0.217 144 A C 2.225 179.800 177.584 -0.014 0.000 1.206 144 A CA 2.360 54.385 52.037 -0.021 0.000 0.630 144 A CB -1.018 17.974 19.000 -0.014 0.000 0.839 144 A HN 0.400 nan 8.150 nan 0.000 0.447 145 Q N -0.825 118.972 119.800 -0.006 0.000 2.156 145 Q HA -0.185 4.111 4.340 -0.072 0.000 0.211 145 Q C 2.106 178.105 176.000 -0.002 0.000 0.995 145 Q CA 2.789 58.592 55.803 -0.000 0.000 0.877 145 Q CB -1.013 27.728 28.738 0.005 0.000 0.920 145 Q HN 0.667 nan 8.270 nan 0.000 0.416 146 T N 0.528 115.078 114.554 -0.007 0.000 2.708 146 T HA -0.119 4.188 4.350 -0.072 0.000 0.266 146 T C 1.689 176.392 174.700 0.004 0.000 1.037 146 T CA 1.357 63.455 62.100 -0.004 0.000 1.146 146 T CB -0.293 68.569 68.868 -0.011 0.000 0.865 146 T HN 0.245 nan 8.240 nan 0.000 0.435 147 L N 0.739 121.958 121.223 -0.006 0.000 1.990 147 L HA -0.149 4.148 4.340 -0.072 0.000 0.213 147 L C 2.494 179.361 176.870 -0.004 0.000 1.072 147 L CA 1.020 55.853 54.840 -0.012 0.000 0.755 147 L CB -0.804 41.232 42.059 -0.038 0.000 0.889 147 L HN 0.247 nan 8.230 nan 0.000 0.432 148 L N -0.203 121.017 121.223 -0.004 0.000 1.990 148 L HA -0.250 4.047 4.340 -0.072 0.000 0.213 148 L C 2.192 179.072 176.870 0.016 0.000 1.072 148 L CA 2.100 56.943 54.840 0.005 0.000 0.755 148 L CB -1.865 40.199 42.059 0.008 0.000 0.889 148 L HN 0.400 nan 8.230 nan 0.000 0.432 149 N N -0.196 118.515 118.700 0.019 0.000 2.069 149 N HA -0.178 4.518 4.740 -0.072 0.000 0.191 149 N C 1.995 177.534 175.510 0.048 0.000 1.031 149 N CA 0.778 53.846 53.050 0.030 0.000 0.852 149 N CB -0.186 38.316 38.487 0.025 0.000 1.018 149 N HN 0.234 nan 8.380 nan 0.000 0.423 150 L N 0.512 121.767 121.223 0.054 0.000 2.187 150 L HA -0.118 4.179 4.340 -0.072 0.000 0.213 150 L C 1.574 178.470 176.870 0.044 0.000 1.100 150 L CA 0.376 55.261 54.840 0.075 0.000 0.765 150 L CB -0.446 41.658 42.059 0.074 0.000 0.904 150 L HN 0.225 nan 8.230 nan 0.000 0.437 151 A N -1.043 121.795 122.820 0.030 0.000 2.416 151 A HA 0.037 4.314 4.320 -0.072 0.000 0.252 151 A C 1.559 179.161 177.584 0.029 0.000 1.353 151 A CA 0.428 52.480 52.037 0.025 0.000 0.996 151 A CB -0.225 18.787 19.000 0.020 0.000 0.961 151 A HN 0.163 nan 8.150 nan 0.000 0.523 152 K N -0.918 119.502 120.400 0.032 0.000 2.574 152 K HA 0.115 4.392 4.320 -0.072 0.000 0.215 152 K C -0.040 176.577 176.600 0.029 0.000 1.485 152 K CA 0.105 56.411 56.287 0.031 0.000 1.006 152 K CB 0.200 32.720 32.500 0.034 0.000 1.254 152 K HN 0.438 nan 8.250 nan 0.000 0.580 153 Q N 1.884 121.703 119.800 0.031 0.000 2.395 153 Q HA 0.046 4.343 4.340 -0.072 0.000 0.271 153 Q C -1.593 174.404 176.000 -0.004 0.000 1.026 153 Q CA -1.083 54.730 55.803 0.016 0.000 0.900 153 Q CB 0.205 28.943 28.738 -0.000 0.000 1.266 153 Q HN 0.017 nan 8.270 nan 0.000 0.430 154 P HA -0.188 nan 4.420 nan 0.000 0.218 154 P C 0.047 177.334 177.300 -0.022 0.000 1.149 154 P CA 1.420 64.513 63.100 -0.013 0.000 0.817 154 P CB 0.093 31.785 31.700 -0.014 0.000 0.785 155 D N -0.372 120.000 120.400 -0.048 0.000 2.348 155 D HA 0.188 4.784 4.640 -0.072 0.000 0.248 155 D C 0.279 176.557 176.300 -0.037 0.000 1.142 155 D CA -0.245 53.722 54.000 -0.055 0.000 0.904 155 D CB -0.467 40.272 40.800 -0.102 0.000 0.901 155 D HN 0.122 nan 8.370 nan 0.000 0.523 156 A N 0.337 123.147 122.820 -0.017 0.000 2.303 156 A HA 0.608 4.885 4.320 -0.072 0.000 0.320 156 A C -0.084 177.510 177.584 0.018 0.000 1.192 156 A CA -0.869 51.169 52.037 0.001 0.000 0.821 156 A CB 0.767 19.771 19.000 0.007 0.000 1.188 156 A HN 0.188 nan 8.150 nan 0.000 0.492 157 M N 0.717 120.335 119.600 0.030 0.000 2.114 157 M HA 0.377 4.814 4.480 -0.072 0.000 0.293 157 M C 0.780 177.122 176.300 0.070 0.000 1.201 157 M CA 0.249 55.578 55.300 0.048 0.000 1.107 157 M CB 0.797 33.434 32.600 0.061 0.000 1.405 157 M HN 0.640 nan 8.290 nan 0.000 0.486 158 T N -0.262 114.339 114.554 0.078 0.000 2.779 158 T HA 0.395 4.701 4.350 -0.072 0.000 0.280 158 T C -1.236 173.543 174.700 0.131 0.000 0.987 158 T CA -0.483 61.672 62.100 0.091 0.000 0.966 158 T CB 0.212 69.112 68.868 0.054 0.000 0.933 158 T HN 0.579 nan 8.240 nan 0.000 0.442 159 H N 4.411 123.507 119.070 0.044 0.000 2.559 159 H HA 0.531 5.043 4.556 -0.072 0.000 0.343 159 H C -1.409 173.946 175.328 0.045 0.000 1.209 159 H CA -1.623 54.456 56.048 0.052 0.000 1.287 159 H CB 1.790 31.599 29.762 0.079 0.000 1.650 159 H HN 0.392 nan 8.280 nan 0.000 0.567 160 P HA 0.041 nan 4.420 nan 0.000 0.245 160 P C -0.414 176.909 177.300 0.039 0.000 1.206 160 P CA 0.751 63.819 63.100 -0.053 0.000 0.781 160 P CB 0.760 32.379 31.700 -0.135 0.000 0.994 161 D N -0.658 119.836 120.400 0.155 0.000 2.431 161 D HA 0.134 4.731 4.640 -0.072 0.000 0.235 161 D C 1.781 178.187 176.300 0.176 0.000 0.980 161 D CA 1.264 55.346 54.000 0.137 0.000 0.912 161 D CB -0.045 40.840 40.800 0.142 0.000 1.056 161 D HN 0.196 nan 8.370 nan 0.000 0.494 162 G N -1.179 107.758 108.800 0.228 0.000 3.121 162 G HA2 0.464 4.381 3.960 -0.072 0.000 0.133 162 G HA3 0.464 4.381 3.960 -0.072 0.000 0.133 162 G C -0.543 174.445 174.900 0.146 0.000 1.398 162 G CA 0.083 45.286 45.100 0.171 0.000 1.037 162 G HN 0.039 nan 8.290 nan 0.000 0.644 163 M N -0.504 119.180 119.600 0.140 0.000 2.949 163 M HA 0.617 5.054 4.480 -0.072 0.000 0.270 163 M C -2.154 174.185 176.300 0.065 0.000 1.221 163 M CA -0.524 54.843 55.300 0.112 0.000 0.818 163 M CB 2.192 34.832 32.600 0.065 0.000 1.635 163 M HN 0.397 nan 8.290 nan 0.000 0.492 164 Q N 2.650 122.482 119.800 0.054 0.000 2.289 164 Q HA 0.747 5.044 4.340 -0.072 0.000 0.270 164 Q C -1.955 174.052 176.000 0.013 0.000 1.038 164 Q CA -0.800 55.003 55.803 -0.000 0.000 0.812 164 Q CB 1.883 30.631 28.738 0.016 0.000 1.300 164 Q HN 0.787 nan 8.270 nan 0.000 0.427 165 I N -0.594 119.975 120.570 -0.002 0.000 3.174 165 I HA 0.616 4.742 4.170 -0.072 0.000 0.313 165 I C -1.603 174.515 176.117 0.001 0.000 1.155 165 I CA -1.167 60.133 61.300 -0.000 0.000 0.977 165 I CB 2.069 40.069 38.000 -0.001 0.000 1.248 165 I HN 0.644 nan 8.210 nan 0.000 0.453 166 K N 3.013 123.409 120.400 -0.007 0.000 2.507 166 K HA 0.737 5.014 4.320 -0.072 0.000 0.253 166 K C -1.285 175.311 176.600 -0.008 0.000 0.969 166 K CA -0.411 55.873 56.287 -0.006 0.000 0.908 166 K CB 2.340 34.830 32.500 -0.016 0.000 1.127 166 K HN 0.676 nan 8.250 nan 0.000 0.437 167 I N 1.710 122.284 120.570 0.007 0.000 2.680 167 I HA 0.146 4.273 4.170 -0.072 0.000 0.291 167 I C -0.115 176.013 176.117 0.018 0.000 1.244 167 I CA -0.412 60.898 61.300 0.017 0.000 1.042 167 I CB 2.064 40.087 38.000 0.039 0.000 1.277 167 I HN 0.673 nan 8.210 nan 0.000 0.423 168 T N 3.035 117.600 114.554 0.018 0.000 2.855 168 T HA 0.172 4.479 4.350 -0.072 0.000 0.314 168 T C 0.986 175.693 174.700 0.013 0.000 1.077 168 T CA -0.009 62.099 62.100 0.013 0.000 1.095 168 T CB 0.992 69.866 68.868 0.010 0.000 0.987 168 T HN 0.747 nan 8.240 nan 0.000 0.546 169 R N 0.497 121.001 120.500 0.007 0.000 2.235 169 R HA 0.031 4.327 4.340 -0.072 0.000 0.213 169 R C 2.554 178.854 176.300 0.000 0.000 1.059 169 R CA 0.951 57.052 56.100 0.002 0.000 0.997 169 R CB -0.549 29.750 30.300 -0.002 0.000 0.884 169 R HN 0.729 nan 8.270 nan 0.000 0.462 170 Q N 0.727 120.527 119.800 0.001 0.000 1.990 170 Q HA -0.129 4.168 4.340 -0.072 0.000 0.200 170 Q C 1.544 177.544 176.000 0.001 0.000 0.980 170 Q CA 1.626 57.428 55.803 -0.002 0.000 0.832 170 Q CB -0.020 28.716 28.738 -0.003 0.000 0.897 170 Q HN 0.185 nan 8.270 nan 0.000 0.427 171 E N 0.191 120.400 120.200 0.015 0.000 2.035 171 E HA -0.237 4.069 4.350 -0.072 0.000 0.204 171 E C 2.127 178.735 176.600 0.014 0.000 1.025 171 E CA 1.683 58.101 56.400 0.030 0.000 0.835 171 E CB -0.528 29.216 29.700 0.074 0.000 0.764 171 E HN 0.457 nan 8.360 nan 0.000 0.457 172 I N 0.805 121.385 120.570 0.017 0.000 2.185 172 I HA -0.283 3.844 4.170 -0.072 0.000 0.246 172 I C 2.532 178.640 176.117 -0.015 0.000 1.088 172 I CA 1.510 62.811 61.300 0.002 0.000 1.347 172 I CB -0.701 37.300 38.000 0.001 0.000 1.041 172 I HN 0.186 nan 8.210 nan 0.000 0.415 173 G N -0.200 108.592 108.800 -0.013 0.000 2.450 173 G HA2 -0.253 3.664 3.960 -0.072 0.000 0.220 173 G HA3 -0.253 3.664 3.960 -0.072 0.000 0.220 173 G C 1.518 176.401 174.900 -0.027 0.000 1.130 173 G CA 0.493 45.581 45.100 -0.019 0.000 0.760 173 G HN 0.485 nan 8.290 nan 0.000 0.557 174 Q N -0.681 119.101 119.800 -0.030 0.000 2.432 174 Q HA 0.253 4.550 4.340 -0.072 0.000 0.205 174 Q C 2.266 178.228 176.000 -0.064 0.000 0.945 174 Q CA 0.174 55.951 55.803 -0.043 0.000 0.924 174 Q CB 0.204 28.917 28.738 -0.041 0.000 1.016 174 Q HN 0.539 nan 8.270 nan 0.000 0.503 175 I N -0.169 120.360 120.570 -0.068 0.000 2.867 175 I HA -0.103 4.024 4.170 -0.072 0.000 0.265 175 I C 2.048 178.122 176.117 -0.071 0.000 1.162 175 I CA 0.491 61.734 61.300 -0.097 0.000 1.471 175 I CB 0.255 38.188 38.000 -0.112 0.000 1.123 175 I HN 0.055 nan 8.210 nan 0.000 0.440 176 V N -1.570 118.314 119.914 -0.050 0.000 3.174 176 V HA 0.442 4.519 4.120 -0.072 0.000 0.254 176 V C 1.191 177.262 176.094 -0.038 0.000 1.120 176 V CA 0.523 62.799 62.300 -0.040 0.000 1.114 176 V CB -0.451 31.355 31.823 -0.029 0.000 0.756 176 V HN 0.476 nan 8.190 nan 0.000 0.467 177 G N 0.759 109.536 108.800 -0.037 0.000 2.520 177 G HA2 -0.118 3.799 3.960 -0.072 0.000 0.264 177 G HA3 -0.118 3.799 3.960 -0.072 0.000 0.264 177 G C -0.144 174.740 174.900 -0.026 0.000 1.140 177 G CA 0.197 45.277 45.100 -0.033 0.000 1.012 177 G HN 1.902 nan 8.290 nan 0.000 0.511 178 C N -1.803 117.483 119.300 -0.024 0.000 3.321 178 C HA 0.898 5.314 4.460 -0.072 0.000 0.329 178 C C 0.813 175.792 174.990 -0.018 0.000 1.394 178 C CA -0.226 58.781 59.018 -0.019 0.000 1.291 178 C CB 1.326 29.056 27.740 -0.017 0.000 1.606 178 C HN 1.056 nan 8.230 nan 0.000 0.463 179 S N 0.686 116.377 115.700 -0.015 0.000 2.576 179 S HA 0.207 4.634 4.470 -0.072 0.000 0.272 179 S C 1.569 176.161 174.600 -0.013 0.000 1.352 179 S CA -0.017 58.175 58.200 -0.014 0.000 1.021 179 S CB 0.587 63.779 63.200 -0.012 0.000 0.887 179 S HN 0.952 nan 8.310 nan 0.000 0.542 180 R N 1.473 121.965 120.500 -0.013 0.000 2.105 180 R HA -0.165 4.132 4.340 -0.072 0.000 0.239 180 R C 1.215 177.509 176.300 -0.010 0.000 1.135 180 R CA 1.609 57.703 56.100 -0.011 0.000 0.967 180 R CB -0.468 29.826 30.300 -0.010 0.000 0.861 180 R HN 0.499 nan 8.270 nan 0.000 0.442 181 E N 1.102 121.296 120.200 -0.009 0.000 2.000 181 E HA -0.124 4.182 4.350 -0.072 0.000 0.199 181 E C 2.177 178.771 176.600 -0.010 0.000 1.011 181 E CA 2.207 58.602 56.400 -0.009 0.000 0.836 181 E CB -0.741 28.954 29.700 -0.008 0.000 0.778 181 E HN 0.258 nan 8.360 nan 0.000 0.462 182 T N 0.721 115.269 114.554 -0.010 0.000 2.684 182 T HA -0.221 4.085 4.350 -0.072 0.000 0.267 182 T C 1.955 176.648 174.700 -0.012 0.000 1.032 182 T CA 1.622 63.715 62.100 -0.011 0.000 1.155 182 T CB -0.513 68.348 68.868 -0.011 0.000 0.857 182 T HN -0.045 nan 8.240 nan 0.000 0.457 183 V N 1.053 120.959 119.914 -0.013 0.000 2.332 183 V HA -0.136 3.940 4.120 -0.072 0.000 0.248 183 V C 2.791 178.876 176.094 -0.016 0.000 1.055 183 V CA 2.027 64.319 62.300 -0.015 0.000 1.038 183 V CB -1.340 30.475 31.823 -0.013 0.000 0.651 183 V HN 0.617 nan 8.190 nan 0.000 0.450 184 G N -0.316 108.477 108.800 -0.013 0.000 2.404 184 G HA2 -0.166 3.751 3.960 -0.072 0.000 0.214 184 G HA3 -0.166 3.751 3.960 -0.072 0.000 0.214 184 G C 1.680 176.571 174.900 -0.015 0.000 1.189 184 G CA 0.500 45.592 45.100 -0.013 0.000 0.789 184 G HN 0.397 nan 8.290 nan 0.000 0.533 185 R N 0.237 120.729 120.500 -0.012 0.000 2.115 185 R HA -0.108 4.189 4.340 -0.072 0.000 0.239 185 R C 2.554 178.845 176.300 -0.015 0.000 1.133 185 R CA 1.729 57.822 56.100 -0.012 0.000 0.935 185 R CB -0.744 29.550 30.300 -0.010 0.000 0.853 185 R HN 0.391 nan 8.270 nan 0.000 0.433 186 I N 0.762 121.322 120.570 -0.016 0.000 2.454 186 I HA -0.239 3.888 4.170 -0.072 0.000 0.254 186 I C 2.253 178.354 176.117 -0.027 0.000 1.156 186 I CA 0.594 61.883 61.300 -0.019 0.000 1.433 186 I CB -0.284 37.706 38.000 -0.018 0.000 1.082 186 I HN 0.108 nan 8.210 nan 0.000 0.432 187 L N 1.370 122.576 121.223 -0.029 0.000 1.994 187 L HA -0.203 4.094 4.340 -0.072 0.000 0.208 187 L C 2.548 179.391 176.870 -0.044 0.000 1.071 187 L CA 1.923 56.739 54.840 -0.041 0.000 0.745 187 L CB -1.010 41.027 42.059 -0.037 0.000 0.892 187 L HN 0.159 nan 8.230 nan 0.000 0.431 188 K N -0.336 120.044 120.400 -0.032 0.000 1.991 188 K HA -0.206 4.071 4.320 -0.072 0.000 0.212 188 K C 2.041 178.625 176.600 -0.026 0.000 1.049 188 K CA 2.015 58.285 56.287 -0.028 0.000 0.932 188 K CB -0.410 32.079 32.500 -0.018 0.000 0.717 188 K HN 0.220 nan 8.250 nan 0.000 0.441 189 M N 0.301 119.888 119.600 -0.021 0.000 2.146 189 M HA -0.240 4.197 4.480 -0.072 0.000 0.256 189 M C 2.132 178.418 176.300 -0.022 0.000 1.075 189 M CA 1.722 57.012 55.300 -0.017 0.000 1.082 189 M CB -0.537 32.054 32.600 -0.014 0.000 1.355 189 M HN 0.187 nan 8.290 nan 0.000 0.402 190 L N -0.382 120.820 121.223 -0.035 0.000 2.027 190 L HA -0.201 4.096 4.340 -0.072 0.000 0.206 190 L C 2.376 179.214 176.870 -0.053 0.000 1.074 190 L CA 1.428 56.238 54.840 -0.050 0.000 0.745 190 L CB -0.602 41.412 42.059 -0.075 0.000 0.898 190 L HN 0.317 nan 8.230 nan 0.000 0.433 191 E N 0.027 120.192 120.200 -0.058 0.000 2.058 191 E HA -0.239 4.068 4.350 -0.072 0.000 0.194 191 E C 1.791 178.388 176.600 -0.005 0.000 0.997 191 E CA 1.494 57.868 56.400 -0.044 0.000 0.801 191 E CB -0.086 29.584 29.700 -0.051 0.000 0.746 191 E HN 0.434 nan 8.360 nan 0.000 0.450 192 D N 0.995 121.390 120.400 -0.007 0.000 2.137 192 D HA -0.189 4.408 4.640 -0.072 0.000 0.189 192 D C 1.297 177.605 176.300 0.013 0.000 0.998 192 D CA 1.295 55.297 54.000 0.003 0.000 0.839 192 D CB -0.347 40.453 40.800 -0.001 0.000 0.962 192 D HN 0.186 nan 8.370 nan 0.000 0.446 193 Q N 0.534 120.340 119.800 0.009 0.000 2.362 193 Q HA 0.037 4.334 4.340 -0.072 0.000 0.215 193 Q C -0.511 175.511 176.000 0.036 0.000 0.944 193 Q CA -0.285 55.528 55.803 0.016 0.000 0.964 193 Q CB -0.727 28.016 28.738 0.007 0.000 0.998 193 Q HN 0.196 nan 8.270 nan 0.000 0.488 194 N N 0.582 119.315 118.700 0.054 0.000 2.705 194 N HA -0.230 4.466 4.740 -0.072 0.000 0.302 194 N C -0.406 175.202 175.510 0.164 0.000 1.168 194 N CA 0.485 53.609 53.050 0.123 0.000 0.760 194 N CB -0.269 38.286 38.487 0.114 0.000 0.986 194 N HN 0.404 nan 8.380 nan 0.000 0.568 195 L N 1.287 122.563 121.223 0.088 0.000 3.406 195 L HA 0.346 4.643 4.340 -0.072 0.000 0.309 195 L C 0.554 177.149 176.870 -0.459 0.000 1.159 195 L CA -0.108 54.736 54.840 0.007 0.000 1.122 195 L CB 0.177 42.217 42.059 -0.032 0.000 1.633 195 L HN 0.532 nan 8.230 nan 0.000 0.607 196 I N -4.738 115.458 120.570 -0.623 0.000 3.354 196 I HA 0.660 4.787 4.170 -0.072 0.000 0.316 196 I C -0.920 174.788 176.117 -0.681 0.000 1.182 196 I CA -0.687 60.027 61.300 -0.976 0.000 0.942 196 I CB 2.402 40.130 38.000 -0.453 0.000 1.299 196 I HN -0.205 nan 8.210 nan 0.000 0.473 197 S N 1.552 116.956 115.700 -0.493 0.000 2.779 197 S HA 0.864 5.291 4.470 -0.072 0.000 0.293 197 S C -0.746 173.612 174.600 -0.405 0.000 1.150 197 S CA -0.055 57.995 58.200 -0.251 0.000 1.057 197 S CB 0.931 64.114 63.200 -0.028 0.000 1.021 197 S HN 1.082 nan 8.310 nan 0.000 0.485 198 A N 3.343 125.906 122.820 -0.429 0.000 2.344 198 A HA 1.004 5.281 4.320 -0.072 0.000 0.307 198 A C -0.861 176.420 177.584 -0.505 0.000 1.151 198 A CA -0.734 51.071 52.037 -0.386 0.000 0.842 198 A CB 0.985 19.892 19.000 -0.155 0.000 1.350 198 A HN 1.220 nan 8.150 nan 0.000 0.459 199 H N -1.705 117.353 119.070 -0.020 0.000 4.393 199 H HA 0.373 4.885 4.556 -0.072 0.000 0.599 199 H C 0.466 175.788 175.328 -0.011 0.000 1.906 199 H CA -0.459 55.583 56.048 -0.010 0.000 1.616 199 H CB -0.539 29.222 29.762 -0.002 0.000 3.283 199 H HN 2.130 nan 8.280 nan 0.000 0.430 200 G N 3.634 112.504 108.800 0.118 0.000 5.359 200 G HA2 -0.414 3.503 3.960 -0.072 0.000 0.333 200 G HA3 -0.414 3.503 3.960 -0.072 0.000 0.333 200 G C 0.533 175.460 174.900 0.045 0.000 1.365 200 G CA 1.102 46.236 45.100 0.057 0.000 1.008 200 G HN 0.633 nan 8.290 nan 0.000 0.816 201 K N 0.381 120.810 120.400 0.049 0.000 2.817 201 K HA 0.361 4.637 4.320 -0.072 0.000 0.183 201 K C -0.821 175.805 176.600 0.043 0.000 1.145 201 K CA 0.228 56.535 56.287 0.034 0.000 1.114 201 K CB 1.470 33.977 32.500 0.011 0.000 0.767 201 K HN 0.374 nan 8.250 nan 0.000 0.453 202 T N 1.171 115.792 114.554 0.111 0.000 2.876 202 T HA 0.623 4.929 4.350 -0.072 0.000 0.289 202 T C -0.574 174.251 174.700 0.207 0.000 1.014 202 T CA -0.444 61.735 62.100 0.132 0.000 0.986 202 T CB 1.795 70.676 68.868 0.022 0.000 1.021 202 T HN 0.034 nan 8.240 nan 0.000 0.458 203 I N 1.680 122.297 120.570 0.078 0.000 2.802 203 I HA 0.562 4.689 4.170 -0.072 0.000 0.298 203 I C -1.145 174.922 176.117 -0.084 0.000 1.176 203 I CA -1.244 60.040 61.300 -0.026 0.000 1.025 203 I CB 2.590 40.553 38.000 -0.060 0.000 1.243 203 I HN 0.270 nan 8.210 nan 0.000 0.424 204 V N 5.506 125.320 119.914 -0.167 0.000 2.443 204 V HA 0.346 4.423 4.120 -0.072 0.000 0.293 204 V C -0.253 175.700 176.094 -0.235 0.000 1.021 204 V CA -0.690 61.500 62.300 -0.184 0.000 0.848 204 V CB 1.981 33.671 31.823 -0.222 0.000 0.998 204 V HN 0.390 nan 8.190 nan 0.000 0.424 205 V N 5.353 125.186 119.914 -0.135 0.000 2.432 205 V HA 0.378 4.455 4.120 -0.072 0.000 0.275 205 V C -0.542 175.568 176.094 0.027 0.000 1.043 205 V CA -0.763 61.433 62.300 -0.174 0.000 0.925 205 V CB 0.915 32.691 31.823 -0.078 0.000 0.985 205 V HN 0.669 nan 8.190 nan 0.000 0.466 206 Y N 3.346 123.644 120.300 -0.002 0.000 2.359 206 Y HA 0.659 5.165 4.550 -0.072 0.000 0.334 206 Y C 0.850 176.759 175.900 0.015 0.000 1.058 206 Y CA -0.659 57.448 58.100 0.012 0.000 1.244 206 Y CB 0.838 39.302 38.460 0.007 0.000 1.187 206 Y HN 0.749 nan 8.280 nan 0.000 0.510 207 G N 0.000 108.914 108.800 0.190 0.000 5.446 207 G HA2 0.000 3.917 3.960 -0.072 0.000 0.244 207 G HA3 0.000 3.917 3.960 -0.072 0.000 0.244 207 G CA 0.000 45.165 45.100 0.108 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925