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 3gem_1_B DATA FIRST_RESID 3 DATA SEQUENCE LSSAPILITG ASQRVGLHCA LRLLEHGHRV IISYRTEHAS VTELRQAGAV DATA SEQUENCE ALYGDFSCET GIXAFIDLLK TQTSSLRAVV HNASEWLAET PGEEADNFTR DATA SEQUENCE XFSVHXLAPY LINLHCEPLL TASEVADIVH ISDDVTRKGS SKHIAYCATK DATA SEQUENCE AGLESLTLSF AARFAPLVKV NGIAPALLXX XXXXXXXXXX XXLAKSALGI DATA SEQUENCE EPGAEVIYQS LRYLLDSTYV TGTTLTVNGG RHVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.894 176.870 0.040 0.000 1.165 3 L CA 0.000 54.847 54.840 0.013 0.000 0.813 3 L CB 0.000 42.017 42.059 -0.071 0.000 0.961 4 S N 0.380 116.135 115.700 0.092 0.000 2.560 4 S HA 0.039 4.509 4.470 -0.000 0.000 0.284 4 S C 1.050 175.699 174.600 0.082 0.000 1.327 4 S CA 0.650 58.901 58.200 0.086 0.000 1.055 4 S CB 1.108 64.374 63.200 0.109 0.000 0.868 4 S HN 0.684 nan 8.310 nan 0.000 0.506 5 S N 3.233 118.964 115.700 0.052 0.000 2.527 5 S HA 0.276 4.746 4.470 -0.000 0.000 0.222 5 S C 0.642 175.272 174.600 0.049 0.000 0.985 5 S CA 0.216 58.444 58.200 0.045 0.000 0.921 5 S CB -0.368 62.848 63.200 0.026 0.000 0.772 5 S HN 0.872 nan 8.310 nan 0.000 0.529 6 A N 3.332 126.181 122.820 0.049 0.000 2.401 6 A HA 0.572 4.892 4.320 -0.000 0.000 0.259 6 A C -2.286 175.328 177.584 0.051 0.000 1.103 6 A CA -1.493 50.566 52.037 0.036 0.000 0.789 6 A CB 0.116 19.128 19.000 0.020 0.000 1.035 6 A HN 0.429 nan 8.150 nan 0.000 0.491 7 P HA 0.327 nan 4.420 nan 0.000 0.274 7 P C -0.730 176.576 177.300 0.008 0.000 1.237 7 P CA -0.082 63.043 63.100 0.042 0.000 0.793 7 P CB 0.747 32.470 31.700 0.037 0.000 0.977 8 I N 1.586 122.148 120.570 -0.012 0.000 2.336 8 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 8 I C 0.451 176.560 176.117 -0.013 0.000 0.991 8 I CA -1.017 60.248 61.300 -0.058 0.000 1.227 8 I CB 1.233 39.139 38.000 -0.157 0.000 1.366 8 I HN 0.192 nan 8.210 nan 0.000 0.466 9 L N 8.689 129.906 121.223 -0.009 0.000 2.290 9 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 9 L C -0.645 176.225 176.870 -0.001 0.000 1.078 9 L CA 0.089 54.949 54.840 0.033 0.000 0.815 9 L CB 0.995 43.099 42.059 0.076 0.000 1.162 9 L HN 0.552 nan 8.230 nan 0.000 0.435 10 I N 4.990 125.576 120.570 0.028 0.000 2.410 10 I HA 0.426 4.596 4.170 -0.000 0.000 0.286 10 I C -0.036 176.102 176.117 0.035 0.000 1.009 10 I CA -0.194 61.115 61.300 0.016 0.000 1.111 10 I CB 1.585 39.599 38.000 0.023 0.000 1.262 10 I HN 0.851 nan 8.210 nan 0.000 0.443 11 T N 2.632 117.204 114.554 0.031 0.000 2.899 11 T HA 0.454 4.804 4.350 -0.000 0.000 0.295 11 T C 1.013 175.706 174.700 -0.011 0.000 1.033 11 T CA 0.196 62.305 62.100 0.014 0.000 1.084 11 T CB 1.241 70.203 68.868 0.156 0.000 0.979 11 T HN 1.421 nan 8.240 nan 0.000 0.532 12 G N 0.920 109.648 108.800 -0.119 0.000 2.356 12 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.296 12 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.296 12 G C 0.736 175.636 174.900 0.001 0.000 1.022 12 G CA 0.080 45.127 45.100 -0.087 0.000 0.961 12 G HN 1.568 nan 8.290 nan 0.000 0.510 13 A N -0.153 122.681 122.820 0.023 0.000 2.259 13 A HA 0.459 4.779 4.320 -0.000 0.000 0.208 13 A C 2.291 179.912 177.584 0.061 0.000 1.201 13 A CA 1.599 53.665 52.037 0.049 0.000 0.824 13 A CB -0.250 18.780 19.000 0.051 0.000 0.838 13 A HN 1.617 nan 8.150 nan 0.000 0.485 14 S N -0.865 114.877 115.700 0.070 0.000 2.562 14 S HA 0.047 4.517 4.470 -0.000 0.000 0.221 14 S C 0.674 175.320 174.600 0.076 0.000 0.975 14 S CA -0.211 58.044 58.200 0.092 0.000 0.918 14 S CB -0.255 63.021 63.200 0.126 0.000 0.772 14 S HN 0.652 nan 8.310 nan 0.000 0.531 15 Q N 1.341 121.175 119.800 0.057 0.000 2.392 15 Q HA 0.270 4.610 4.340 -0.000 0.000 0.262 15 Q C 1.310 177.347 176.000 0.062 0.000 1.003 15 Q CA -0.377 55.458 55.803 0.052 0.000 0.888 15 Q CB 0.661 29.432 28.738 0.055 0.000 1.260 15 Q HN 0.359 nan 8.270 nan 0.000 0.435 16 R N 1.677 122.209 120.500 0.054 0.000 2.133 16 R HA -0.254 4.086 4.340 -0.000 0.000 0.245 16 R C 1.564 177.910 176.300 0.078 0.000 1.137 16 R CA 2.159 58.293 56.100 0.057 0.000 0.947 16 R CB -0.346 29.973 30.300 0.031 0.000 0.865 16 R HN 0.599 nan 8.270 nan 0.000 0.437 17 V N 0.101 120.059 119.914 0.072 0.000 2.358 17 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 17 V C 2.410 178.579 176.094 0.125 0.000 1.047 17 V CA 2.073 64.431 62.300 0.097 0.000 1.035 17 V CB -0.817 31.052 31.823 0.078 0.000 0.658 17 V HN 0.719 nan 8.190 nan 0.000 0.452 18 G N -0.270 108.588 108.800 0.097 0.000 2.422 18 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 18 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 18 G C 1.569 176.517 174.900 0.080 0.000 1.146 18 G CA 1.151 46.303 45.100 0.086 0.000 0.769 18 G HN 0.437 nan 8.290 nan 0.000 0.547 19 L N 0.173 121.447 121.223 0.084 0.000 2.005 19 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 19 L C 2.503 179.410 176.870 0.061 0.000 1.072 19 L CA 2.600 57.480 54.840 0.067 0.000 0.744 19 L CB -1.079 41.024 42.059 0.074 0.000 0.895 19 L HN 0.398 nan 8.230 nan 0.000 0.433 20 H N -1.057 118.018 119.070 0.009 0.000 2.290 20 H HA -0.209 4.347 4.556 -0.000 0.000 0.298 20 H C 2.325 177.626 175.328 -0.045 0.000 1.087 20 H CA 2.539 58.577 56.048 -0.017 0.000 1.291 20 H CB -0.595 29.168 29.762 0.002 0.000 1.369 20 H HN 0.495 nan 8.280 nan 0.000 0.492 21 C N 0.515 119.835 119.300 0.033 0.000 2.413 21 C HA -0.109 4.351 4.460 -0.000 0.000 0.276 21 C C 3.133 178.094 174.990 -0.048 0.000 1.248 21 C CA 1.095 60.134 59.018 0.034 0.000 1.742 21 C CB -1.447 26.402 27.740 0.182 0.000 2.017 21 C HN 0.800 nan 8.230 nan 0.000 0.481 22 A N 0.264 123.071 122.820 -0.020 0.000 1.877 22 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 22 A C 2.114 179.659 177.584 -0.064 0.000 1.186 22 A CA 1.529 53.557 52.037 -0.015 0.000 0.620 22 A CB -0.634 18.372 19.000 0.011 0.000 0.822 22 A HN 0.616 nan 8.150 nan 0.000 0.443 23 L N -1.047 120.104 121.223 -0.121 0.000 2.046 23 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 23 L C 2.865 179.603 176.870 -0.220 0.000 1.077 23 L CA 1.117 55.870 54.840 -0.145 0.000 0.747 23 L CB -0.473 41.498 42.059 -0.146 0.000 0.896 23 L HN 0.291 nan 8.230 nan 0.000 0.432 24 R N 0.097 120.344 120.500 -0.422 0.000 2.092 24 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 24 R C 2.240 178.373 176.300 -0.279 0.000 1.119 24 R CA 1.087 56.834 56.100 -0.589 0.000 0.970 24 R CB -0.683 28.762 30.300 -1.425 0.000 0.864 24 R HN 0.378 nan 8.270 nan 0.000 0.440 25 L N 0.589 121.756 121.223 -0.094 0.000 2.046 25 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 25 L C 2.489 179.482 176.870 0.205 0.000 1.077 25 L CA 1.126 56.094 54.840 0.213 0.000 0.747 25 L CB -0.509 41.657 42.059 0.177 0.000 0.896 25 L HN 0.097 nan 8.230 nan 0.000 0.432 26 L N -0.475 120.793 121.223 0.075 0.000 2.017 26 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 26 L C 2.598 179.490 176.870 0.036 0.000 1.073 26 L CA 1.399 56.273 54.840 0.057 0.000 0.745 26 L CB -0.458 41.611 42.059 0.015 0.000 0.894 26 L HN 0.274 nan 8.230 nan 0.000 0.432 27 E N -0.557 119.643 120.200 -0.001 0.000 2.097 27 E HA -0.329 4.021 4.350 -0.000 0.000 0.196 27 E C 2.094 178.707 176.600 0.022 0.000 1.000 27 E CA 1.568 57.962 56.400 -0.012 0.000 0.804 27 E CB -0.051 29.615 29.700 -0.056 0.000 0.740 27 E HN 0.477 nan 8.360 nan 0.000 0.454 28 H N -1.614 117.447 119.070 -0.015 0.000 2.456 28 H HA -0.061 4.495 4.556 0.000 0.000 0.296 28 H C 1.158 176.420 175.328 -0.109 0.000 1.079 28 H CA 1.829 57.869 56.048 -0.013 0.000 1.322 28 H CB 0.162 29.984 29.762 0.099 0.000 1.388 28 H HN 0.326 nan 8.280 nan 0.000 0.538 29 G N -1.346 107.443 108.800 -0.018 0.000 2.192 29 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.193 29 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.193 29 G C -0.421 174.448 174.900 -0.051 0.000 0.999 29 G CA 0.014 45.066 45.100 -0.080 0.000 0.659 29 G HN 0.580 nan 8.290 nan 0.000 0.503 30 H N 0.995 120.144 119.070 0.131 0.000 2.732 30 H HA 0.533 5.089 4.556 0.000 0.000 0.351 30 H C 1.080 176.441 175.328 0.055 0.000 1.090 30 H CA -0.050 56.055 56.048 0.094 0.000 1.431 30 H CB 0.540 30.359 29.762 0.094 0.000 1.447 30 H HN 0.227 nan 8.280 nan 0.000 0.582 31 R N 1.739 122.346 120.500 0.178 0.000 2.490 31 R HA 0.319 4.659 4.340 -0.000 0.000 0.280 31 R C -0.896 175.467 176.300 0.105 0.000 1.077 31 R CA -0.338 55.828 56.100 0.109 0.000 1.065 31 R CB 0.830 31.175 30.300 0.076 0.000 1.003 31 R HN 0.265 nan 8.270 nan 0.000 0.470 32 V N 4.910 124.870 119.914 0.077 0.000 2.638 32 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 32 V C -0.262 175.869 176.094 0.061 0.000 1.052 32 V CA -0.699 61.638 62.300 0.061 0.000 0.885 32 V CB 2.062 33.920 31.823 0.059 0.000 0.999 32 V HN 0.594 nan 8.190 nan 0.000 0.424 33 I N 5.568 126.178 120.570 0.066 0.000 2.441 33 I HA 0.629 4.799 4.170 -0.000 0.000 0.295 33 I C -0.525 175.659 176.117 0.113 0.000 0.994 33 I CA -0.697 60.660 61.300 0.094 0.000 1.144 33 I CB 1.900 39.960 38.000 0.100 0.000 1.314 33 I HN 0.644 nan 8.210 nan 0.000 0.445 34 I N 2.293 122.946 120.570 0.138 0.000 2.740 34 I HA 0.700 4.870 4.170 -0.000 0.000 0.303 34 I C -0.015 176.221 176.117 0.198 0.000 1.044 34 I CA -0.377 61.005 61.300 0.137 0.000 1.064 34 I CB 2.124 40.186 38.000 0.103 0.000 1.249 34 I HN 0.543 nan 8.210 nan 0.000 0.433 35 S N 3.688 119.449 115.700 0.101 0.000 2.608 35 S HA 0.827 5.297 4.470 -0.000 0.000 0.291 35 S C -0.820 173.772 174.600 -0.013 0.000 1.146 35 S CA -0.434 57.751 58.200 -0.025 0.000 1.043 35 S CB 1.062 63.965 63.200 -0.496 0.000 1.037 35 S HN 0.999 nan 8.310 nan 0.000 0.520 36 Y N 0.037 120.224 120.300 -0.189 0.000 2.562 36 Y HA 0.699 5.249 4.550 0.000 0.000 0.345 36 Y C 0.357 176.110 175.900 -0.245 0.000 1.045 36 Y CA -1.213 56.795 58.100 -0.154 0.000 1.028 36 Y CB 1.370 39.826 38.460 -0.006 0.000 1.297 36 Y HN 0.805 nan 8.280 nan 0.000 0.463 37 R N -0.221 120.149 120.500 -0.216 0.000 2.373 37 R HA 0.462 4.802 4.340 -0.000 0.000 0.221 37 R C -0.956 175.424 176.300 0.132 0.000 0.893 37 R CA 0.284 56.225 56.100 -0.265 0.000 1.049 37 R CB 0.626 30.758 30.300 -0.280 0.000 1.119 37 R HN 0.624 nan 8.270 nan 0.000 0.535 38 T N 0.848 115.575 114.554 0.289 0.000 2.991 38 T HA 0.147 4.497 4.350 -0.000 0.000 0.303 38 T C -1.529 173.409 174.700 0.397 0.000 1.015 38 T CA -0.701 61.578 62.100 0.297 0.000 1.007 38 T CB 2.181 71.130 68.868 0.134 0.000 1.034 38 T HN 0.083 nan 8.240 nan 0.000 0.446 39 E N 2.928 123.340 120.200 0.353 0.000 2.417 39 E HA 0.174 4.524 4.350 -0.000 0.000 0.261 39 E C -0.439 176.273 176.600 0.187 0.000 1.000 39 E CA 0.470 56.986 56.400 0.194 0.000 0.919 39 E CB 0.234 30.024 29.700 0.150 0.000 0.955 39 E HN 0.708 nan 8.360 nan 0.000 0.455 40 H N 2.301 121.361 119.070 -0.016 0.000 3.014 40 H HA 0.361 4.917 4.556 0.000 0.000 0.337 40 H C 0.111 175.418 175.328 -0.034 0.000 1.320 40 H CA -0.113 55.932 56.048 -0.006 0.000 1.128 40 H CB 1.292 31.065 29.762 0.019 0.000 1.862 40 H HN 0.492 nan 8.280 nan 0.000 0.536 41 A N 1.368 123.748 122.820 -0.733 0.000 1.948 41 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 41 A C 2.271 179.668 177.584 -0.313 0.000 1.177 41 A CA 2.634 54.381 52.037 -0.483 0.000 0.636 41 A CB -0.987 17.707 19.000 -0.509 0.000 0.815 41 A HN 0.720 nan 8.150 nan 0.000 0.449 42 S N -0.469 115.061 115.700 -0.284 0.000 2.399 42 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 42 S C 1.702 176.278 174.600 -0.039 0.000 1.022 42 S CA 1.414 59.592 58.200 -0.037 0.000 0.983 42 S CB -0.867 62.416 63.200 0.138 0.000 0.803 42 S HN 0.291 nan 8.310 nan 0.000 0.480 43 V N 2.163 122.038 119.914 -0.064 0.000 2.379 43 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 43 V C 2.866 178.872 176.094 -0.148 0.000 1.044 43 V CA 2.141 64.352 62.300 -0.148 0.000 1.036 43 V CB -1.624 29.998 31.823 -0.335 0.000 0.664 43 V HN 0.559 nan 8.190 nan 0.000 0.453 44 T N -0.230 114.241 114.554 -0.138 0.000 2.699 44 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 44 T C 1.860 176.511 174.700 -0.081 0.000 1.036 44 T CA 2.051 64.087 62.100 -0.108 0.000 1.147 44 T CB -0.247 68.560 68.868 -0.103 0.000 0.862 44 T HN 0.665 nan 8.240 nan 0.000 0.446 45 E N 0.568 120.720 120.200 -0.079 0.000 2.058 45 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 45 E C 2.160 178.734 176.600 -0.043 0.000 0.997 45 E CA 0.984 57.352 56.400 -0.055 0.000 0.801 45 E CB -0.244 29.427 29.700 -0.047 0.000 0.746 45 E HN 0.443 nan 8.360 nan 0.000 0.450 46 L N 0.232 121.430 121.223 -0.042 0.000 2.046 46 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 46 L C 2.843 179.696 176.870 -0.028 0.000 1.077 46 L CA 1.261 56.084 54.840 -0.029 0.000 0.747 46 L CB -0.336 41.711 42.059 -0.019 0.000 0.896 46 L HN 0.098 nan 8.230 nan 0.000 0.432 47 R N -0.480 119.993 120.500 -0.045 0.000 2.081 47 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 47 R C 2.303 178.588 176.300 -0.025 0.000 1.131 47 R CA 1.122 57.201 56.100 -0.035 0.000 0.960 47 R CB -0.289 29.980 30.300 -0.052 0.000 0.856 47 R HN 0.451 nan 8.270 nan 0.000 0.436 48 Q N -0.109 119.672 119.800 -0.032 0.000 2.226 48 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 48 Q C 1.838 177.826 176.000 -0.020 0.000 0.975 48 Q CA 1.429 57.216 55.803 -0.026 0.000 0.866 48 Q CB 0.008 28.728 28.738 -0.030 0.000 0.915 48 Q HN 0.325 nan 8.270 nan 0.000 0.440 49 A N -0.379 122.429 122.820 -0.020 0.000 2.208 49 A HA 0.311 4.631 4.320 -0.000 0.000 0.209 49 A C 1.506 179.086 177.584 -0.007 0.000 1.161 49 A CA 1.091 53.119 52.037 -0.016 0.000 0.782 49 A CB 0.143 19.130 19.000 -0.022 0.000 0.816 49 A HN 0.441 nan 8.150 nan 0.000 0.477 50 G N -2.449 106.350 108.800 -0.003 0.000 2.205 50 G HA2 0.204 4.164 3.960 -0.000 0.000 0.180 50 G HA3 0.204 4.164 3.960 -0.000 0.000 0.180 50 G C 0.342 175.253 174.900 0.018 0.000 1.004 50 G CA 0.019 45.124 45.100 0.007 0.000 0.670 50 G HN 1.394 nan 8.290 nan 0.000 0.496 51 A N 0.261 123.091 122.820 0.017 0.000 2.388 51 A HA 0.686 5.006 4.320 -0.000 0.000 0.257 51 A C 0.618 178.225 177.584 0.038 0.000 1.095 51 A CA 0.138 52.194 52.037 0.031 0.000 0.791 51 A CB 0.934 19.951 19.000 0.029 0.000 1.029 51 A HN 1.100 nan 8.150 nan 0.000 0.489 52 V N 1.934 121.881 119.914 0.056 0.000 2.455 52 V HA 0.433 4.553 4.120 -0.000 0.000 0.273 52 V C 0.776 176.936 176.094 0.110 0.000 1.045 52 V CA 0.199 62.542 62.300 0.071 0.000 0.976 52 V CB 0.716 32.580 31.823 0.069 0.000 0.993 52 V HN 1.017 nan 8.190 nan 0.000 0.475 53 A N 7.422 130.317 122.820 0.125 0.000 2.253 53 A HA 0.763 5.083 4.320 -0.000 0.000 0.316 53 A C -0.570 177.232 177.584 0.364 0.000 1.327 53 A CA -0.438 51.726 52.037 0.212 0.000 0.917 53 A CB 0.125 19.152 19.000 0.044 0.000 1.162 53 A HN 0.809 nan 8.150 nan 0.000 0.535 54 L N 2.634 124.099 121.223 0.404 0.000 2.313 54 L HA 0.329 4.669 4.340 -0.000 0.000 0.283 54 L C -0.284 176.731 176.870 0.241 0.000 1.013 54 L CA -0.929 54.128 54.840 0.361 0.000 0.816 54 L CB 1.257 43.519 42.059 0.338 0.000 1.236 54 L HN 0.751 nan 8.230 nan 0.000 0.419 55 Y N 2.169 122.421 120.300 -0.081 0.000 2.610 55 Y HA 0.374 4.924 4.550 0.000 0.000 0.332 55 Y C 0.515 176.338 175.900 -0.128 0.000 1.201 55 Y CA 0.025 57.833 58.100 -0.487 0.000 1.465 55 Y CB 0.981 39.240 38.460 -0.335 0.000 1.283 55 Y HN 0.555 nan 8.280 nan 0.000 0.563 56 G N 5.332 113.450 108.800 -1.137 0.000 2.618 56 G HA2 0.243 4.203 3.960 -0.000 0.000 0.280 56 G HA3 0.243 4.203 3.960 -0.000 0.000 0.280 56 G C -2.139 172.079 174.900 -1.138 0.000 1.458 56 G CA -0.787 43.792 45.100 -0.867 0.000 1.224 56 G HN 0.604 nan 8.290 nan 0.000 0.576 57 D N 2.458 122.446 120.400 -0.686 0.000 2.443 57 D HA 0.346 4.986 4.640 -0.000 0.000 0.221 57 D C 0.149 176.462 176.300 0.022 0.000 1.097 57 D CA -0.887 52.892 54.000 -0.369 0.000 0.865 57 D CB 0.505 41.245 40.800 -0.100 0.000 1.034 57 D HN 0.092 nan 8.370 nan 0.000 0.511 58 F N 1.611 121.434 119.950 -0.211 0.000 2.692 58 F HA 0.051 4.578 4.527 0.000 0.000 0.303 58 F C 2.344 178.065 175.800 -0.132 0.000 1.114 58 F CA -0.213 57.688 58.000 -0.165 0.000 1.361 58 F CB -0.888 37.999 39.000 -0.189 0.000 1.063 58 F HN 0.368 nan 8.300 nan 0.000 0.550 59 S N -0.722 115.017 115.700 0.066 0.000 2.515 59 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 59 S C 0.757 175.370 174.600 0.021 0.000 0.987 59 S CA 0.382 58.593 58.200 0.019 0.000 0.936 59 S CB -0.987 62.220 63.200 0.011 0.000 0.766 59 S HN 0.324 nan 8.310 nan 0.000 0.528 60 C N -1.539 117.781 119.300 0.033 0.000 3.239 60 C HA 0.608 5.068 4.460 -0.000 0.000 0.317 60 C C 1.095 176.101 174.990 0.027 0.000 1.310 60 C CA -0.568 58.469 59.018 0.032 0.000 1.371 60 C CB 1.179 28.944 27.740 0.041 0.000 1.714 60 C HN 0.388 nan 8.230 nan 0.000 0.473 61 E N 1.013 121.228 120.200 0.026 0.000 2.097 61 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 61 E C 1.882 178.499 176.600 0.029 0.000 1.000 61 E CA 2.780 59.194 56.400 0.023 0.000 0.804 61 E CB -0.018 29.707 29.700 0.041 0.000 0.740 61 E HN 0.953 nan 8.360 nan 0.000 0.454 62 T N -2.333 112.245 114.554 0.039 0.000 2.788 62 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 62 T C 1.985 176.725 174.700 0.067 0.000 1.044 62 T CA 1.156 63.282 62.100 0.044 0.000 1.139 62 T CB -0.749 68.144 68.868 0.043 0.000 0.867 62 T HN 0.245 nan 8.240 nan 0.000 0.454 63 G N 1.602 110.454 108.800 0.086 0.000 2.408 63 G HA2 0.128 4.088 3.960 -0.000 0.000 0.217 63 G HA3 0.128 4.088 3.960 -0.000 0.000 0.217 63 G C 0.827 175.834 174.900 0.178 0.000 1.150 63 G CA 0.218 45.398 45.100 0.132 0.000 0.776 63 G HN 0.552 nan 8.290 nan 0.000 0.542 67 F N 2.007 121.996 119.950 0.064 0.000 2.134 67 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 67 F C 1.816 177.645 175.800 0.049 0.000 1.097 67 F CA 2.317 60.371 58.000 0.092 0.000 1.264 67 F CB -0.234 38.903 39.000 0.227 0.000 1.001 67 F HN 0.243 nan 8.300 nan 0.000 0.479 68 I N 0.390 120.868 120.570 -0.153 0.000 2.163 68 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 68 I C 2.063 178.031 176.117 -0.249 0.000 1.085 68 I CA 1.652 62.804 61.300 -0.247 0.000 1.347 68 I CB -0.625 37.291 38.000 -0.141 0.000 1.044 68 I HN 0.115 nan 8.210 nan 0.000 0.408 69 D N 0.549 120.849 120.400 -0.166 0.000 2.117 69 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 69 D C 2.012 178.232 176.300 -0.135 0.000 0.987 69 D CA 1.133 55.060 54.000 -0.121 0.000 0.829 69 D CB -0.283 40.474 40.800 -0.072 0.000 0.961 69 D HN 0.173 nan 8.370 nan 0.000 0.460 70 L N 0.564 121.687 121.223 -0.166 0.000 2.046 70 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 70 L C 2.128 178.867 176.870 -0.217 0.000 1.077 70 L CA 1.205 55.955 54.840 -0.150 0.000 0.747 70 L CB -0.694 41.308 42.059 -0.095 0.000 0.896 70 L HN -0.003 nan 8.230 nan 0.000 0.432 71 L N -0.241 120.730 121.223 -0.419 0.000 2.042 71 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 71 L C 2.426 179.188 176.870 -0.180 0.000 1.076 71 L CA 1.889 56.514 54.840 -0.359 0.000 0.749 71 L CB -0.712 41.021 42.059 -0.543 0.000 0.893 71 L HN 0.261 nan 8.230 nan 0.000 0.432 72 K N -1.207 119.098 120.400 -0.158 0.000 2.211 72 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 72 K C 1.928 178.489 176.600 -0.064 0.000 1.050 72 K CA 1.512 57.746 56.287 -0.088 0.000 0.945 72 K CB -0.312 32.146 32.500 -0.070 0.000 0.732 72 K HN 0.647 nan 8.250 nan 0.000 0.451 73 T N -1.144 113.370 114.554 -0.068 0.000 2.867 73 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 73 T C 2.014 176.695 174.700 -0.033 0.000 1.057 73 T CA 1.011 63.086 62.100 -0.042 0.000 1.136 73 T CB 0.003 68.851 68.868 -0.034 0.000 0.874 73 T HN 0.035 nan 8.240 nan 0.000 0.466 74 Q N 1.417 121.192 119.800 -0.042 0.000 2.187 74 Q HA 0.177 4.517 4.340 -0.000 0.000 0.199 74 Q C 0.760 176.750 176.000 -0.016 0.000 0.957 74 Q CA 1.079 56.868 55.803 -0.023 0.000 0.857 74 Q CB -0.062 28.660 28.738 -0.026 0.000 0.929 74 Q HN 0.568 nan 8.270 nan 0.000 0.453 75 T N -1.748 112.791 114.554 -0.026 0.000 2.932 75 T HA 0.376 4.726 4.350 -0.000 0.000 0.318 75 T C -0.231 174.455 174.700 -0.022 0.000 1.265 75 T CA -0.074 62.016 62.100 -0.017 0.000 1.036 75 T CB 1.186 70.048 68.868 -0.010 0.000 1.209 75 T HN 0.138 nan 8.240 nan 0.000 0.484 76 S N 1.587 117.277 115.700 -0.016 0.000 2.540 76 S HA 0.392 4.862 4.470 -0.000 0.000 0.218 76 S C 0.474 175.062 174.600 -0.020 0.000 0.977 76 S CA 0.194 58.383 58.200 -0.019 0.000 0.918 76 S CB -0.196 62.994 63.200 -0.016 0.000 0.806 76 S HN 1.015 nan 8.310 nan 0.000 0.496 77 S N 0.458 116.148 115.700 -0.016 0.000 2.556 77 S HA 0.782 5.252 4.470 -0.000 0.000 0.271 77 S C -1.265 173.327 174.600 -0.013 0.000 1.135 77 S CA -0.939 57.251 58.200 -0.017 0.000 0.858 77 S CB 1.406 64.599 63.200 -0.011 0.000 1.114 77 S HN 0.279 nan 8.310 nan 0.000 0.468 78 L N 2.081 123.293 121.223 -0.019 0.000 2.436 78 L HA 0.593 4.933 4.340 -0.000 0.000 0.268 78 L C 0.952 177.808 176.870 -0.022 0.000 0.974 78 L CA -0.924 53.905 54.840 -0.018 0.000 0.826 78 L CB 2.271 44.316 42.059 -0.023 0.000 1.291 78 L HN 0.860 nan 8.230 nan 0.000 0.406 79 R N 2.985 123.474 120.500 -0.018 0.000 2.073 79 R HA 0.290 4.630 4.340 -0.000 0.000 0.229 79 R C 0.041 176.308 176.300 -0.055 0.000 1.120 79 R CA 1.500 57.586 56.100 -0.024 0.000 0.967 79 R CB 0.229 30.524 30.300 -0.008 0.000 0.862 79 R HN 0.726 nan 8.270 nan 0.000 0.436 80 A N -1.289 121.488 122.820 -0.072 0.000 2.608 80 A HA 0.597 4.917 4.320 -0.000 0.000 0.292 80 A C -1.745 175.783 177.584 -0.094 0.000 1.066 80 A CA -0.668 51.315 52.037 -0.090 0.000 0.676 80 A CB 1.664 20.590 19.000 -0.124 0.000 1.277 80 A HN -0.041 nan 8.150 nan 0.000 0.413 81 V N 1.137 120.978 119.914 -0.122 0.000 2.444 81 V HA 0.520 4.640 4.120 -0.000 0.000 0.294 81 V C -0.622 175.322 176.094 -0.251 0.000 1.022 81 V CA -0.553 61.631 62.300 -0.194 0.000 0.850 81 V CB 1.539 33.219 31.823 -0.238 0.000 0.992 81 V HN 0.720 nan 8.190 nan 0.000 0.426 82 V N 4.775 124.560 119.914 -0.215 0.000 2.328 82 V HA 0.357 4.477 4.120 -0.000 0.000 0.278 82 V C -0.072 175.938 176.094 -0.141 0.000 1.021 82 V CA -0.681 61.537 62.300 -0.138 0.000 0.838 82 V CB 0.893 32.683 31.823 -0.055 0.000 0.999 82 V HN 0.792 nan 8.190 nan 0.000 0.447 83 H N 4.367 123.493 119.070 0.092 0.000 3.109 83 H HA 0.128 4.684 4.556 0.000 0.000 0.266 83 H C 0.813 176.212 175.328 0.119 0.000 1.334 83 H CA 0.190 56.318 56.048 0.133 0.000 1.456 83 H CB 0.423 30.304 29.762 0.198 0.000 1.587 83 H HN 0.724 nan 8.280 nan 0.000 0.500 84 N N 2.137 120.945 118.700 0.180 0.000 2.322 84 N HA 0.033 4.773 4.740 -0.000 0.000 0.181 84 N C 0.401 175.997 175.510 0.143 0.000 1.088 84 N CA -0.067 53.065 53.050 0.136 0.000 0.885 84 N CB 0.500 39.043 38.487 0.093 0.000 1.013 84 N HN 0.474 nan 8.380 nan 0.000 0.472 85 A N 0.198 123.118 122.820 0.167 0.000 2.546 85 A HA 0.384 4.704 4.320 -0.000 0.000 0.243 85 A C 0.087 177.810 177.584 0.232 0.000 1.063 85 A CA 0.311 52.432 52.037 0.140 0.000 0.757 85 A CB -0.067 19.009 19.000 0.127 0.000 0.991 85 A HN 0.263 nan 8.150 nan 0.000 0.503 86 S N 1.182 117.019 115.700 0.229 0.000 2.536 86 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 86 S C -1.234 173.600 174.600 0.391 0.000 1.134 86 S CA -0.583 57.855 58.200 0.396 0.000 0.897 86 S CB 1.379 64.728 63.200 0.248 0.000 1.094 86 S HN 0.801 nan 8.310 nan 0.000 0.473 87 E N 2.781 123.338 120.200 0.594 0.000 2.260 87 E HA 0.312 4.662 4.350 -0.000 0.000 0.266 87 E C -1.926 174.937 176.600 0.438 0.000 0.887 87 E CA -0.536 56.060 56.400 0.327 0.000 0.777 87 E CB 1.073 30.835 29.700 0.104 0.000 1.205 87 E HN 0.646 nan 8.360 nan 0.000 0.414 88 W N 6.937 128.311 121.300 0.124 0.000 2.391 88 W HA 0.538 5.198 4.660 -0.000 0.000 0.311 88 W C -1.761 174.735 176.519 -0.039 0.000 1.087 88 W CA -0.399 56.907 57.345 -0.065 0.000 1.209 88 W CB 0.564 29.785 29.460 -0.398 0.000 1.273 88 W HN 0.388 nan 8.180 nan 0.000 0.482 89 L N 5.784 126.324 121.223 -1.139 0.000 2.388 89 L HA 0.716 5.056 4.340 -0.000 0.000 0.264 89 L C 0.423 176.411 176.870 -1.471 0.000 0.998 89 L CA -1.458 52.766 54.840 -1.026 0.000 0.817 89 L CB 1.651 43.465 42.059 -0.408 0.000 1.338 89 L HN 0.588 nan 8.230 nan 0.000 0.414 90 A N 1.244 123.424 122.820 -1.066 0.000 2.425 90 A HA 0.204 4.524 4.320 -0.000 0.000 0.242 90 A C 0.225 177.638 177.584 -0.284 0.000 1.077 90 A CA -0.150 51.575 52.037 -0.520 0.000 0.781 90 A CB 0.071 18.981 19.000 -0.150 0.000 1.020 90 A HN 0.795 nan 8.150 nan 0.000 0.494 91 E N 1.566 121.678 120.200 -0.147 0.000 2.110 91 E HA 0.100 4.450 4.350 -0.000 0.000 0.300 91 E C -0.497 176.066 176.600 -0.061 0.000 1.278 91 E CA -0.089 56.251 56.400 -0.100 0.000 1.365 91 E CB -0.253 29.400 29.700 -0.080 0.000 1.283 91 E HN 0.605 nan 8.360 nan 0.000 0.490 92 T N 3.113 117.628 114.554 -0.064 0.000 2.853 92 T HA 0.084 4.434 4.350 -0.000 0.000 0.298 92 T C -2.194 172.491 174.700 -0.024 0.000 0.978 92 T CA -1.223 60.856 62.100 -0.035 0.000 1.152 92 T CB 0.426 69.272 68.868 -0.036 0.000 0.914 92 T HN 0.109 nan 8.240 nan 0.000 0.539 93 P HA 0.175 nan 4.420 nan 0.000 0.264 93 P C 1.110 178.406 177.300 -0.007 0.000 1.193 93 P CA 0.861 63.954 63.100 -0.010 0.000 0.763 93 P CB 0.312 32.008 31.700 -0.007 0.000 0.810 94 G N 2.962 111.760 108.800 -0.005 0.000 2.234 94 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 94 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 94 G C 0.558 175.457 174.900 -0.001 0.000 0.987 94 G CA 0.121 45.220 45.100 -0.002 0.000 0.625 94 G HN 0.594 nan 8.290 nan 0.000 0.532 95 E N -0.254 119.943 120.200 -0.005 0.000 2.660 95 E HA 0.276 4.626 4.350 -0.000 0.000 0.216 95 E C 1.508 178.108 176.600 0.000 0.000 0.986 95 E CA 0.135 56.532 56.400 -0.004 0.000 1.037 95 E CB 0.320 30.012 29.700 -0.014 0.000 1.041 95 E HN 0.500 nan 8.360 nan 0.000 0.480 96 E N 1.435 121.637 120.200 0.004 0.000 2.077 96 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 96 E C 2.042 178.687 176.600 0.075 0.000 0.989 96 E CA 1.521 57.928 56.400 0.012 0.000 0.800 96 E CB -0.107 29.593 29.700 0.001 0.000 0.746 96 E HN 0.272 nan 8.360 nan 0.000 0.452 97 A N 1.283 124.148 122.820 0.076 0.000 1.873 97 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 97 A C 1.687 179.323 177.584 0.087 0.000 1.186 97 A CA 1.728 53.825 52.037 0.099 0.000 0.616 97 A CB -0.504 18.523 19.000 0.046 0.000 0.823 97 A HN 0.098 nan 8.150 nan 0.000 0.442 98 D N 0.336 120.767 120.400 0.052 0.000 2.104 98 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 98 D C 1.615 177.947 176.300 0.055 0.000 0.994 98 D CA 1.475 55.499 54.000 0.040 0.000 0.830 98 D CB -0.425 40.387 40.800 0.019 0.000 0.959 98 D HN 0.372 nan 8.370 nan 0.000 0.452 99 N N 0.093 118.823 118.700 0.050 0.000 2.142 99 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 99 N C 1.595 177.186 175.510 0.135 0.000 1.023 99 N CA 0.271 53.343 53.050 0.036 0.000 0.852 99 N CB -0.523 37.941 38.487 -0.038 0.000 0.998 99 N HN 0.110 nan 8.380 nan 0.000 0.424 100 F N 2.179 122.121 119.950 -0.014 0.000 2.134 100 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 100 F C 2.058 177.889 175.800 0.052 0.000 1.097 100 F CA 1.110 59.120 58.000 0.016 0.000 1.264 100 F CB -0.997 38.003 39.000 0.001 0.000 1.001 100 F HN -0.017 nan 8.300 nan 0.000 0.479 101 T N 0.834 115.476 114.554 0.147 0.000 2.746 101 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 101 T C 1.423 176.213 174.700 0.149 0.000 1.039 101 T CA 0.750 62.899 62.100 0.083 0.000 1.142 101 T CB -0.218 68.669 68.868 0.032 0.000 0.866 101 T HN 0.132 nan 8.240 nan 0.000 0.444 105 S N 0.613 116.080 115.700 -0.388 0.000 2.356 105 S HA -0.093 4.377 4.470 -0.000 0.000 0.223 105 S C 1.765 176.171 174.600 -0.323 0.000 1.032 105 S CA 2.119 60.059 58.200 -0.432 0.000 1.005 105 S CB -0.538 62.578 63.200 -0.140 0.000 0.867 105 S HN 0.275 nan 8.310 nan 0.000 0.449 106 V N 1.222 120.985 119.914 -0.250 0.000 2.323 106 V HA -0.036 4.084 4.120 -0.000 0.000 0.244 106 V C 1.164 177.200 176.094 -0.097 0.000 1.041 106 V CA 1.446 63.660 62.300 -0.144 0.000 1.025 106 V CB -0.816 30.882 31.823 -0.209 0.000 0.656 106 V HN 0.552 nan 8.190 nan 0.000 0.451 110 A N 0.856 123.473 122.820 -0.339 0.000 1.873 110 A HA 0.096 4.416 4.320 -0.000 0.000 0.215 110 A C -0.607 176.748 177.584 -0.382 0.000 1.186 110 A CA 2.075 53.850 52.037 -0.438 0.000 0.616 110 A CB -1.703 16.880 19.000 -0.694 0.000 0.823 110 A HN 0.437 nan 8.150 nan 0.000 0.442 111 P HA -0.159 nan 4.420 nan 0.000 0.217 111 P C 1.439 178.537 177.300 -0.338 0.000 1.150 111 P CA 1.173 63.834 63.100 -0.732 0.000 0.832 111 P CB -0.195 30.980 31.700 -0.875 0.000 0.787 112 Y N 0.621 120.782 120.300 -0.232 0.000 2.114 112 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 112 Y C 2.085 178.017 175.900 0.054 0.000 1.143 112 Y CA 1.583 59.700 58.100 0.029 0.000 1.135 112 Y CB -1.138 37.355 38.460 0.055 0.000 0.980 112 Y HN -0.230 nan 8.280 nan 0.000 0.499 113 L N -0.456 120.773 121.223 0.011 0.000 2.056 113 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 113 L C 2.468 179.387 176.870 0.080 0.000 1.078 113 L CA 1.453 56.308 54.840 0.025 0.000 0.749 113 L CB -0.557 41.564 42.059 0.103 0.000 0.901 113 L HN 0.280 nan 8.230 nan 0.000 0.433 114 I N -0.047 120.532 120.570 0.015 0.000 2.179 114 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 114 I C 2.235 178.398 176.117 0.078 0.000 1.088 114 I CA 1.109 62.468 61.300 0.099 0.000 1.357 114 I CB -0.404 37.710 38.000 0.190 0.000 1.051 114 I HN 0.332 nan 8.210 nan 0.000 0.409 115 N N 0.927 119.601 118.700 -0.044 0.000 2.069 115 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 115 N C 1.942 177.489 175.510 0.061 0.000 1.031 115 N CA 1.331 54.304 53.050 -0.128 0.000 0.852 115 N CB -0.524 37.435 38.487 -0.880 0.000 1.018 115 N HN 0.301 nan 8.380 nan 0.000 0.423 116 L N 0.275 121.488 121.223 -0.018 0.000 2.017 116 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 116 L C 2.201 178.997 176.870 -0.123 0.000 1.073 116 L CA 1.221 56.061 54.840 0.001 0.000 0.745 116 L CB -0.455 41.433 42.059 -0.285 0.000 0.894 116 L HN 0.365 nan 8.230 nan 0.000 0.432 117 H N -1.604 117.463 119.070 -0.005 0.000 2.470 117 H HA -0.026 4.530 4.556 0.000 0.000 0.289 117 H C 2.078 177.394 175.328 -0.020 0.000 1.033 117 H CA 1.263 57.303 56.048 -0.014 0.000 1.331 117 H CB 0.183 29.931 29.762 -0.023 0.000 1.414 117 H HN 0.418 nan 8.280 nan 0.000 0.545 118 C N 0.444 119.791 119.300 0.077 0.000 2.791 118 C HA 0.060 4.520 4.460 -0.000 0.000 0.270 118 C C 2.442 177.403 174.990 -0.048 0.000 1.257 118 C CA -0.410 58.622 59.018 0.024 0.000 1.699 118 C CB -0.143 27.622 27.740 0.042 0.000 1.904 118 C HN 0.577 nan 8.230 nan 0.000 0.603 119 E N 2.286 122.423 120.200 -0.104 0.000 2.065 119 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 119 E C -0.701 175.756 176.600 -0.239 0.000 1.016 119 E CA 1.857 58.061 56.400 -0.326 0.000 0.818 119 E CB -0.469 28.884 29.700 -0.578 0.000 0.749 119 E HN 0.422 nan 8.360 nan 0.000 0.453 120 P HA -0.120 nan 4.420 nan 0.000 0.220 120 P C 1.250 178.500 177.300 -0.084 0.000 1.148 120 P CA 0.848 63.882 63.100 -0.111 0.000 0.803 120 P CB -0.004 31.653 31.700 -0.072 0.000 0.782 121 L N -1.244 119.937 121.223 -0.069 0.000 2.056 121 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 121 L C 2.610 179.446 176.870 -0.057 0.000 1.078 121 L CA 1.600 56.410 54.840 -0.051 0.000 0.749 121 L CB -1.685 40.352 42.059 -0.036 0.000 0.901 121 L HN -0.100 nan 8.230 nan 0.000 0.433 122 L N -0.938 120.238 121.223 -0.078 0.000 2.093 122 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 122 L C 2.413 179.233 176.870 -0.082 0.000 1.085 122 L CA 1.624 56.417 54.840 -0.078 0.000 0.755 122 L CB -0.849 41.153 42.059 -0.095 0.000 0.904 122 L HN 0.449 nan 8.230 nan 0.000 0.435 123 T N -3.260 111.228 114.554 -0.110 0.000 3.118 123 T HA 0.054 4.404 4.350 -0.000 0.000 0.260 123 T C 1.641 176.304 174.700 -0.061 0.000 1.139 123 T CA 0.610 62.654 62.100 -0.094 0.000 1.085 123 T CB -0.077 68.717 68.868 -0.123 0.000 0.934 123 T HN 0.265 nan 8.240 nan 0.000 0.518 124 A N 0.814 123.602 122.820 -0.053 0.000 2.206 124 A HA 0.366 4.686 4.320 -0.000 0.000 0.211 124 A C 1.424 178.993 177.584 -0.025 0.000 1.158 124 A CA 0.174 52.189 52.037 -0.035 0.000 0.761 124 A CB -0.284 18.697 19.000 -0.031 0.000 0.801 124 A HN 0.482 nan 8.150 nan 0.000 0.473 125 S N -0.853 114.830 115.700 -0.028 0.000 2.475 125 S HA 0.400 4.870 4.470 -0.000 0.000 0.298 125 S C 0.789 175.380 174.600 -0.015 0.000 1.119 125 S CA -0.475 57.715 58.200 -0.016 0.000 1.085 125 S CB 0.964 64.156 63.200 -0.014 0.000 1.028 125 S HN 0.364 nan 8.310 nan 0.000 0.489 126 E N 2.456 122.653 120.200 -0.006 0.000 2.085 126 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 126 E C 0.138 176.736 176.600 -0.003 0.000 0.994 126 E CA 1.002 57.400 56.400 -0.004 0.000 0.801 126 E CB -0.160 29.541 29.700 0.003 0.000 0.743 126 E HN 0.341 nan 8.360 nan 0.000 0.453 127 V N 0.170 120.083 119.914 -0.001 0.000 2.487 127 V HA 0.748 4.868 4.120 -0.000 0.000 0.298 127 V C -0.526 175.561 176.094 -0.012 0.000 1.028 127 V CA -0.704 61.594 62.300 -0.004 0.000 0.860 127 V CB 1.551 33.376 31.823 0.004 0.000 0.991 127 V HN 0.223 nan 8.190 nan 0.000 0.427 128 A N 3.700 126.508 122.820 -0.019 0.000 2.449 128 A HA 0.854 5.173 4.320 -0.000 0.000 0.302 128 A C -1.257 176.310 177.584 -0.028 0.000 1.048 128 A CA -0.588 51.432 52.037 -0.028 0.000 0.708 128 A CB 1.578 20.558 19.000 -0.033 0.000 1.274 128 A HN 0.757 nan 8.150 nan 0.000 0.410 129 D N 1.126 121.500 120.400 -0.042 0.000 2.732 129 D HA 0.526 5.166 4.640 -0.000 0.000 0.229 129 D C -1.205 175.056 176.300 -0.065 0.000 1.152 129 D CA -0.089 53.879 54.000 -0.053 0.000 0.854 129 D CB 2.241 42.994 40.800 -0.079 0.000 1.590 129 D HN 0.450 nan 8.370 nan 0.000 0.468 130 I N 1.393 121.915 120.570 -0.079 0.000 2.433 130 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 130 I C -0.519 175.469 176.117 -0.214 0.000 1.001 130 I CA -0.882 60.330 61.300 -0.147 0.000 1.119 130 I CB 2.217 40.118 38.000 -0.166 0.000 1.289 130 I HN -0.062 nan 8.210 nan 0.000 0.438 131 V N 5.307 125.105 119.914 -0.193 0.000 2.483 131 V HA 0.326 4.446 4.120 -0.000 0.000 0.297 131 V C -0.696 175.362 176.094 -0.059 0.000 1.027 131 V CA -0.660 61.554 62.300 -0.143 0.000 0.855 131 V CB 1.558 33.342 31.823 -0.066 0.000 0.995 131 V HN 0.636 nan 8.190 nan 0.000 0.424 132 H N 4.703 123.824 119.070 0.086 0.000 2.552 132 H HA 0.526 5.082 4.556 -0.000 0.000 0.311 132 H C -0.314 175.051 175.328 0.063 0.000 1.071 132 H CA -0.568 55.542 56.048 0.102 0.000 1.307 132 H CB 1.318 31.118 29.762 0.063 0.000 1.416 132 H HN 0.514 nan 8.280 nan 0.000 0.464 133 I N 3.787 124.472 120.570 0.192 0.000 2.301 133 I HA 0.057 4.227 4.170 -0.000 0.000 0.292 133 I C 0.788 176.937 176.117 0.053 0.000 1.046 133 I CA -0.124 61.239 61.300 0.105 0.000 1.282 133 I CB 0.702 38.757 38.000 0.093 0.000 1.409 133 I HN 0.672 nan 8.210 nan 0.000 0.484 134 S N 4.603 120.314 115.700 0.019 0.000 4.041 134 S HA 0.420 4.890 4.470 -0.000 0.000 0.194 134 S C -0.339 174.225 174.600 -0.061 0.000 0.942 134 S CA -0.295 57.871 58.200 -0.058 0.000 1.642 134 S CB 1.166 64.333 63.200 -0.054 0.000 0.665 134 S HN 0.632 nan 8.310 nan 0.000 0.698 135 D N -0.749 119.618 120.400 -0.055 0.000 2.812 135 D HA 0.222 4.862 4.640 -0.000 0.000 0.210 135 D C -1.077 175.222 176.300 -0.002 0.000 1.260 135 D CA -0.300 53.695 54.000 -0.008 0.000 0.817 135 D CB 2.012 42.821 40.800 0.015 0.000 1.694 135 D HN 0.379 nan 8.370 nan 0.000 0.530 136 D N 1.982 122.391 120.400 0.015 0.000 2.351 136 D HA -0.119 4.521 4.640 -0.000 0.000 0.216 136 D C 1.784 178.098 176.300 0.024 0.000 0.968 136 D CA 0.715 54.719 54.000 0.007 0.000 0.899 136 D CB 0.294 41.099 40.800 0.008 0.000 0.907 136 D HN 0.116 nan 8.370 nan 0.000 0.514 137 V N 0.291 120.238 119.914 0.055 0.000 2.688 137 V HA -0.244 3.876 4.120 -0.000 0.000 0.256 137 V C 2.257 178.384 176.094 0.055 0.000 1.084 137 V CA 2.511 64.862 62.300 0.084 0.000 1.103 137 V CB -0.943 30.982 31.823 0.169 0.000 0.688 137 V HN 0.581 nan 8.190 nan 0.000 0.480 138 T N -1.645 112.920 114.554 0.019 0.000 2.929 138 T HA -0.213 4.137 4.350 -0.000 0.000 0.271 138 T C 1.843 176.547 174.700 0.008 0.000 1.085 138 T CA 1.374 63.477 62.100 0.005 0.000 1.125 138 T CB -0.512 68.344 68.868 -0.020 0.000 0.874 138 T HN 0.631 nan 8.240 nan 0.000 0.494 139 R N 1.345 121.848 120.500 0.004 0.000 2.073 139 R HA 0.049 4.389 4.340 -0.000 0.000 0.234 139 R C 2.598 178.909 176.300 0.017 0.000 1.134 139 R CA 1.597 57.697 56.100 -0.000 0.000 0.952 139 R CB -0.280 30.011 30.300 -0.015 0.000 0.850 139 R HN 0.412 nan 8.270 nan 0.000 0.433 140 K N 0.319 120.737 120.400 0.031 0.000 2.352 140 K HA 0.070 4.390 4.320 -0.000 0.000 0.194 140 K C 0.325 176.948 176.600 0.038 0.000 1.038 140 K CA 0.676 56.985 56.287 0.037 0.000 1.023 140 K CB 0.528 33.055 32.500 0.045 0.000 0.840 140 K HN 0.278 nan 8.250 nan 0.000 0.519 141 G N 0.247 109.074 108.800 0.044 0.000 2.828 141 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.463 141 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.463 141 G C -0.883 174.060 174.900 0.073 0.000 1.394 141 G CA -0.167 44.964 45.100 0.052 0.000 0.862 141 G HN 0.232 nan 8.290 nan 0.000 0.540 142 S N -1.239 114.509 115.700 0.079 0.000 2.750 142 S HA 0.612 5.082 4.470 -0.000 0.000 0.276 142 S C 1.062 175.686 174.600 0.040 0.000 1.165 142 S CA 0.888 59.145 58.200 0.095 0.000 1.047 142 S CB 1.354 64.678 63.200 0.206 0.000 1.056 142 S HN 2.016 nan 8.310 nan 0.000 0.481 143 S N 4.180 119.883 115.700 0.005 0.000 2.370 143 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 143 S C 1.700 176.257 174.600 -0.071 0.000 1.033 143 S CA 1.509 59.693 58.200 -0.026 0.000 1.011 143 S CB -0.216 62.968 63.200 -0.027 0.000 0.852 143 S HN 0.777 nan 8.310 nan 0.000 0.457 144 K N -0.489 119.822 120.400 -0.148 0.000 2.044 144 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 144 K C 0.410 176.817 176.600 -0.321 0.000 1.049 144 K CA 0.845 56.935 56.287 -0.328 0.000 0.945 144 K CB -0.139 31.985 32.500 -0.626 0.000 0.724 144 K HN 0.494 nan 8.250 nan 0.000 0.440 145 H N 0.720 119.863 119.070 0.121 0.000 2.375 145 H HA 0.186 4.742 4.556 -0.000 0.000 0.230 145 H C 1.194 176.596 175.328 0.124 0.000 1.511 145 H CA -0.127 56.029 56.048 0.179 0.000 1.215 145 H CB -0.075 29.886 29.762 0.331 0.000 1.580 145 H HN 0.126 nan 8.280 nan 0.000 0.537 146 I N 0.419 121.026 120.570 0.062 0.000 2.113 146 I HA -0.266 3.904 4.170 -0.000 0.000 0.238 146 I C 2.559 178.600 176.117 -0.126 0.000 1.070 146 I CA 1.466 62.746 61.300 -0.033 0.000 1.332 146 I CB -0.136 37.804 38.000 -0.100 0.000 1.044 146 I HN 0.368 nan 8.210 nan 0.000 0.402 147 A N 0.108 122.742 122.820 -0.310 0.000 1.877 147 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 147 A C 2.323 179.839 177.584 -0.114 0.000 1.186 147 A CA 1.600 53.217 52.037 -0.700 0.000 0.620 147 A CB -1.153 17.300 19.000 -0.912 0.000 0.822 147 A HN 0.525 nan 8.150 nan 0.000 0.443 148 Y N -0.016 120.261 120.300 -0.039 0.000 2.081 148 Y HA -0.333 4.217 4.550 0.000 0.000 0.280 148 Y C 2.749 178.735 175.900 0.142 0.000 1.163 148 Y CA 1.787 59.960 58.100 0.123 0.000 1.135 148 Y CB -0.996 37.571 38.460 0.179 0.000 0.970 148 Y HN 0.420 nan 8.280 nan 0.000 0.498 149 C N 0.643 120.032 119.300 0.148 0.000 2.413 149 C HA -0.158 4.302 4.460 -0.000 0.000 0.276 149 C C 2.989 177.969 174.990 -0.016 0.000 1.236 149 C CA 1.657 60.686 59.018 0.018 0.000 1.735 149 C CB -1.878 25.940 27.740 0.130 0.000 2.031 149 C HN 0.739 nan 8.230 nan 0.000 0.474 150 A N 0.249 123.097 122.820 0.046 0.000 1.933 150 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 150 A C 2.356 180.032 177.584 0.153 0.000 1.175 150 A CA 2.814 54.919 52.037 0.113 0.000 0.628 150 A CB -1.348 17.766 19.000 0.190 0.000 0.814 150 A HN 0.825 nan 8.150 nan 0.000 0.444 151 T N -2.731 111.947 114.554 0.206 0.000 2.904 151 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 151 T C 1.774 176.503 174.700 0.049 0.000 1.059 151 T CA 1.303 63.539 62.100 0.226 0.000 1.137 151 T CB -0.155 68.944 68.868 0.386 0.000 0.879 151 T HN 0.313 nan 8.240 nan 0.000 0.467 152 K N 1.478 121.794 120.400 -0.140 0.000 2.155 152 K HA 0.267 4.587 4.320 -0.000 0.000 0.203 152 K C 2.705 179.238 176.600 -0.112 0.000 1.052 152 K CA 1.154 57.297 56.287 -0.241 0.000 0.948 152 K CB -0.784 31.464 32.500 -0.419 0.000 0.728 152 K HN 0.516 nan 8.250 nan 0.000 0.448 153 A N 1.214 123.999 122.820 -0.058 0.000 1.902 153 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 153 A C 2.465 180.040 177.584 -0.014 0.000 1.181 153 A CA 1.973 53.995 52.037 -0.024 0.000 0.623 153 A CB -1.073 17.928 19.000 0.001 0.000 0.818 153 A HN 0.360 nan 8.150 nan 0.000 0.443 154 G N -0.032 108.772 108.800 0.006 0.000 2.446 154 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 154 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 154 G C 1.484 176.361 174.900 -0.038 0.000 1.168 154 G CA 1.284 46.387 45.100 0.005 0.000 0.771 154 G HN 0.488 nan 8.290 nan 0.000 0.551 155 L N 0.892 122.076 121.223 -0.066 0.000 2.012 155 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 155 L C 2.635 179.427 176.870 -0.129 0.000 1.073 155 L CA 2.205 56.953 54.840 -0.153 0.000 0.748 155 L CB -0.785 41.181 42.059 -0.156 0.000 0.891 155 L HN 0.408 nan 8.230 nan 0.000 0.431 156 E N -1.307 118.861 120.200 -0.054 0.000 2.204 156 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 156 E C 2.246 178.855 176.600 0.016 0.000 0.990 156 E CA 1.128 57.528 56.400 0.001 0.000 0.821 156 E CB -0.201 29.497 29.700 -0.003 0.000 0.750 156 E HN 0.553 nan 8.360 nan 0.000 0.477 157 S N 0.703 116.399 115.700 -0.007 0.000 2.382 157 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 157 S C 1.965 176.573 174.600 0.013 0.000 1.027 157 S CA 0.675 58.873 58.200 -0.005 0.000 0.991 157 S CB -0.117 63.070 63.200 -0.022 0.000 0.823 157 S HN 0.189 nan 8.310 nan 0.000 0.469 158 L N 0.911 122.144 121.223 0.016 0.000 2.131 158 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 158 L C 2.694 179.749 176.870 0.309 0.000 1.092 158 L CA 1.449 56.367 54.840 0.130 0.000 0.759 158 L CB -1.199 40.890 42.059 0.050 0.000 0.903 158 L HN 0.345 nan 8.230 nan 0.000 0.435 159 T N 0.518 115.243 114.554 0.286 0.000 2.652 159 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 159 T C 1.968 176.760 174.700 0.155 0.000 1.039 159 T CA 1.402 63.690 62.100 0.313 0.000 1.153 159 T CB -0.301 68.715 68.868 0.246 0.000 0.863 159 T HN 0.218 nan 8.240 nan 0.000 0.428 160 L N 0.661 121.934 121.223 0.083 0.000 2.046 160 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 160 L C 2.892 179.762 176.870 0.000 0.000 1.077 160 L CA 1.137 55.995 54.840 0.029 0.000 0.747 160 L CB -0.615 41.448 42.059 0.007 0.000 0.896 160 L HN 0.238 nan 8.230 nan 0.000 0.432 161 S N -0.579 115.103 115.700 -0.031 0.000 2.357 161 S HA -0.049 4.421 4.470 -0.000 0.000 0.221 161 S C 1.767 176.227 174.600 -0.234 0.000 1.031 161 S CA 1.002 59.112 58.200 -0.149 0.000 0.982 161 S CB -0.280 62.782 63.200 -0.230 0.000 0.853 161 S HN 0.199 nan 8.310 nan 0.000 0.458 162 F N 2.088 121.951 119.950 -0.145 0.000 2.234 162 F HA 0.044 4.571 4.527 0.000 0.000 0.299 162 F C 2.474 178.144 175.800 -0.216 0.000 1.087 162 F CA 0.539 58.330 58.000 -0.348 0.000 1.340 162 F CB -0.710 38.045 39.000 -0.409 0.000 1.031 162 F HN 0.165 nan 8.300 nan 0.000 0.500 163 A N 0.107 122.975 122.820 0.081 0.000 1.908 163 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 163 A C 2.448 180.063 177.584 0.052 0.000 1.181 163 A CA 1.877 53.953 52.037 0.064 0.000 0.627 163 A CB -1.264 17.758 19.000 0.037 0.000 0.818 163 A HN 0.306 nan 8.150 nan 0.000 0.445 164 A N -0.525 122.302 122.820 0.011 0.000 1.858 164 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 164 A C 2.291 179.897 177.584 0.036 0.000 1.190 164 A CA 1.729 53.770 52.037 0.007 0.000 0.617 164 A CB -0.503 18.482 19.000 -0.025 0.000 0.827 164 A HN 0.533 nan 8.150 nan 0.000 0.443 165 R N -1.901 118.603 120.500 0.007 0.000 2.075 165 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 165 R C 1.300 177.805 176.300 0.342 0.000 1.126 165 R CA 1.515 57.671 56.100 0.094 0.000 0.963 165 R CB -0.226 30.058 30.300 -0.027 0.000 0.858 165 R HN 0.456 nan 8.270 nan 0.000 0.435 166 F N 0.527 120.532 119.950 0.091 0.000 2.776 166 F HA 0.353 4.880 4.527 0.000 0.000 0.300 166 F C 0.983 176.807 175.800 0.040 0.000 1.116 166 F CA -0.662 57.386 58.000 0.079 0.000 1.375 166 F CB -0.704 38.363 39.000 0.112 0.000 1.109 166 F HN -0.026 nan 8.300 nan 0.000 0.585 167 A N 2.140 125.082 122.820 0.203 0.000 2.483 167 A HA 0.242 4.562 4.320 -0.000 0.000 0.238 167 A C -0.977 176.655 177.584 0.080 0.000 1.070 167 A CA -0.564 51.538 52.037 0.108 0.000 0.770 167 A CB -0.335 18.705 19.000 0.067 0.000 1.008 167 A HN 0.097 nan 8.150 nan 0.000 0.497 168 P HA 0.104 nan 4.420 nan 0.000 0.257 168 P C 0.931 178.251 177.300 0.033 0.000 1.241 168 P CA 0.393 63.517 63.100 0.041 0.000 0.816 168 P CB 0.199 31.918 31.700 0.032 0.000 1.150 169 L N -0.728 120.510 121.223 0.025 0.000 2.240 169 L HA 0.075 4.415 4.340 -0.000 0.000 0.211 169 L C 0.731 177.602 176.870 0.003 0.000 1.106 169 L CA 0.679 55.519 54.840 0.000 0.000 0.793 169 L CB -0.080 41.960 42.059 -0.033 0.000 0.927 169 L HN -0.229 nan 8.230 nan 0.000 0.446 170 V N 0.060 119.998 119.914 0.040 0.000 2.531 170 V HA 0.258 4.378 4.120 -0.000 0.000 0.301 170 V C -0.337 175.807 176.094 0.084 0.000 1.034 170 V CA -1.046 61.289 62.300 0.059 0.000 0.865 170 V CB 1.838 33.723 31.823 0.103 0.000 0.995 170 V HN 0.072 nan 8.190 nan 0.000 0.424 171 K N 2.953 123.373 120.400 0.034 0.000 2.174 171 K HA 0.738 5.058 4.320 -0.000 0.000 0.275 171 K C -1.081 175.521 176.600 0.004 0.000 1.015 171 K CA -0.533 55.761 56.287 0.011 0.000 0.933 171 K CB 1.896 34.380 32.500 -0.027 0.000 1.025 171 K HN 0.451 nan 8.250 nan 0.000 0.463 172 V N 3.450 123.364 119.914 -0.001 0.000 2.525 172 V HA 0.356 4.476 4.120 -0.000 0.000 0.299 172 V C -0.561 175.506 176.094 -0.046 0.000 1.034 172 V CA -0.960 61.316 62.300 -0.041 0.000 0.863 172 V CB 1.419 33.246 31.823 0.008 0.000 0.999 172 V HN 0.816 nan 8.190 nan 0.000 0.423 173 N N 2.060 120.709 118.700 -0.084 0.000 2.774 173 N HA 0.723 5.463 4.740 -0.000 0.000 0.264 173 N C -0.421 175.077 175.510 -0.020 0.000 1.415 173 N CA -0.412 52.619 53.050 -0.031 0.000 0.815 173 N CB 2.916 41.390 38.487 -0.022 0.000 1.514 173 N HN 0.800 nan 8.380 nan 0.000 0.523 174 G N -0.075 108.747 108.800 0.036 0.000 2.533 174 G HA2 0.760 4.720 3.960 -0.000 0.000 0.304 174 G HA3 0.760 4.720 3.960 -0.000 0.000 0.304 174 G C -1.042 173.890 174.900 0.053 0.000 1.263 174 G CA -0.460 44.682 45.100 0.070 0.000 0.964 174 G HN 0.398 nan 8.290 nan 0.000 0.479 175 I N 0.649 121.253 120.570 0.057 0.000 2.436 175 I HA 0.536 4.706 4.170 -0.000 0.000 0.289 175 I C 0.125 176.264 176.117 0.037 0.000 1.010 175 I CA -0.966 60.361 61.300 0.044 0.000 1.098 175 I CB 2.432 40.460 38.000 0.046 0.000 1.266 175 I HN 0.541 nan 8.210 nan 0.000 0.434 176 A N 8.059 130.891 122.820 0.020 0.000 2.644 176 A HA 0.705 5.025 4.320 -0.000 0.000 0.343 176 A C -2.682 174.907 177.584 0.009 0.000 1.324 176 A CA -1.491 50.550 52.037 0.008 0.000 0.846 176 A CB -0.176 18.819 19.000 -0.009 0.000 1.128 176 A HN 0.310 nan 8.150 nan 0.000 0.484 177 P HA 0.375 nan 4.420 nan 0.000 0.281 177 P C -0.070 177.244 177.300 0.023 0.000 1.249 177 P CA -0.365 62.748 63.100 0.022 0.000 0.810 177 P CB 1.207 32.925 31.700 0.030 0.000 1.008 178 A N 3.019 125.851 122.820 0.020 0.000 2.915 178 A HA 0.140 4.460 4.320 -0.000 0.000 0.292 178 A C 1.458 179.048 177.584 0.009 0.000 1.632 178 A CA -0.207 51.842 52.037 0.020 0.000 1.337 178 A CB -1.494 17.519 19.000 0.021 0.000 1.111 178 A HN 0.582 nan 8.150 nan 0.000 0.569 179 L N 1.413 122.646 121.223 0.016 0.000 2.042 179 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 179 L C 1.609 178.451 176.870 -0.046 0.000 1.076 179 L CA 0.409 55.251 54.840 0.002 0.000 0.749 179 L CB -0.549 41.531 42.059 0.036 0.000 0.893 179 L HN 0.673 nan 8.230 nan 0.000 0.432 196 A N 0.105 122.920 122.820 -0.008 0.000 2.172 196 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 196 A C 1.712 179.292 177.584 -0.006 0.000 1.154 196 A CA 1.521 53.554 52.037 -0.007 0.000 0.701 196 A CB -0.353 18.643 19.000 -0.007 0.000 0.789 196 A HN 0.433 nan 8.150 nan 0.000 0.465 197 K N 0.488 120.886 120.400 -0.004 0.000 2.400 197 K HA 0.037 4.357 4.320 -0.000 0.000 0.194 197 K C 0.751 177.352 176.600 0.003 0.000 1.033 197 K CA 0.579 56.866 56.287 0.000 0.000 1.021 197 K CB 0.129 32.631 32.500 0.004 0.000 0.808 197 K HN 0.580 nan 8.250 nan 0.000 0.505 198 S N -0.617 115.083 115.700 0.001 0.000 2.687 198 S HA 0.462 4.932 4.470 -0.000 0.000 0.283 198 S C 1.100 175.694 174.600 -0.009 0.000 1.170 198 S CA -0.480 57.721 58.200 0.003 0.000 1.008 198 S CB 1.905 65.110 63.200 0.009 0.000 1.026 198 S HN 0.087 nan 8.310 nan 0.000 0.541 199 A N 1.108 123.918 122.820 -0.017 0.000 1.897 199 A HA 0.149 4.469 4.320 -0.000 0.000 0.215 199 A C 2.070 179.643 177.584 -0.018 0.000 1.181 199 A CA 0.913 52.933 52.037 -0.028 0.000 0.620 199 A CB -1.026 17.945 19.000 -0.049 0.000 0.821 199 A HN 0.831 nan 8.150 nan 0.000 0.443 200 L N -1.211 120.005 121.223 -0.011 0.000 2.240 200 L HA 0.084 4.424 4.340 -0.000 0.000 0.211 200 L C 1.888 178.754 176.870 -0.007 0.000 1.106 200 L CA 0.654 55.489 54.840 -0.007 0.000 0.793 200 L CB -0.582 41.475 42.059 -0.003 0.000 0.927 200 L HN 0.587 nan 8.230 nan 0.000 0.446 201 G N 1.531 110.327 108.800 -0.006 0.000 2.168 201 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 201 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 201 G C 0.220 175.116 174.900 -0.006 0.000 0.997 201 G CA 0.779 45.875 45.100 -0.007 0.000 0.708 201 G HN 0.510 nan 8.290 nan 0.000 0.520 202 I N -3.722 116.844 120.570 -0.006 0.000 2.750 202 I HA 0.807 4.977 4.170 -0.000 0.000 0.308 202 I C 0.064 176.177 176.117 -0.008 0.000 1.016 202 I CA -1.533 59.763 61.300 -0.006 0.000 1.098 202 I CB 1.705 39.702 38.000 -0.005 0.000 1.279 202 I HN -0.003 nan 8.210 nan 0.000 0.454 203 E N 4.556 124.750 120.200 -0.011 0.000 2.089 203 E HA 0.369 4.719 4.350 -0.000 0.000 0.284 203 E C -2.237 174.353 176.600 -0.017 0.000 1.023 203 E CA -1.987 54.404 56.400 -0.015 0.000 0.819 203 E CB 0.728 30.418 29.700 -0.017 0.000 1.076 203 E HN 0.531 nan 8.360 nan 0.000 0.396 204 P HA 0.220 nan 4.420 nan 0.000 0.278 204 P C -0.165 177.113 177.300 -0.037 0.000 1.238 204 P CA -0.462 62.626 63.100 -0.020 0.000 0.794 204 P CB 1.326 33.018 31.700 -0.012 0.000 0.955 205 G N 0.314 109.082 108.800 -0.053 0.000 2.504 205 G HA2 0.397 4.357 3.960 -0.000 0.000 0.288 205 G HA3 0.397 4.357 3.960 -0.000 0.000 0.288 205 G C 1.003 175.828 174.900 -0.126 0.000 1.182 205 G CA -0.218 44.819 45.100 -0.105 0.000 0.894 205 G HN 0.519 nan 8.290 nan 0.000 0.521 206 A N -0.302 122.389 122.820 -0.215 0.000 2.131 206 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 206 A C 2.014 179.525 177.584 -0.121 0.000 1.158 206 A CA 2.063 53.995 52.037 -0.174 0.000 0.665 206 A CB -0.363 18.525 19.000 -0.187 0.000 0.795 206 A HN 0.705 nan 8.150 nan 0.000 0.460 207 E N 0.183 120.232 120.200 -0.251 0.000 2.160 207 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 207 E C 1.674 178.380 176.600 0.175 0.000 0.991 207 E CA 1.572 58.041 56.400 0.115 0.000 0.810 207 E CB -0.484 29.279 29.700 0.105 0.000 0.742 207 E HN 0.305 nan 8.360 nan 0.000 0.466 208 V N 0.808 120.767 119.914 0.074 0.000 2.392 208 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 208 V C 2.223 178.368 176.094 0.085 0.000 1.059 208 V CA 1.541 63.881 62.300 0.067 0.000 1.051 208 V CB -0.490 31.351 31.823 0.030 0.000 0.658 208 V HN 0.347 nan 8.190 nan 0.000 0.455 209 I N -0.940 119.694 120.570 0.107 0.000 2.353 209 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 209 I C 2.350 178.555 176.117 0.147 0.000 1.119 209 I CA 1.628 62.995 61.300 0.112 0.000 1.417 209 I CB -1.252 36.815 38.000 0.112 0.000 1.078 209 I HN 0.390 nan 8.210 nan 0.000 0.421 210 Y N 2.212 122.585 120.300 0.122 0.000 2.181 210 Y HA -0.262 4.288 4.550 0.000 0.000 0.288 210 Y C 2.720 178.669 175.900 0.082 0.000 1.146 210 Y CA 1.786 59.952 58.100 0.110 0.000 1.164 210 Y CB -0.386 38.166 38.460 0.154 0.000 0.982 210 Y HN 0.228 nan 8.280 nan 0.000 0.515 211 Q N -0.702 119.109 119.800 0.019 0.000 2.096 211 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 211 Q C 2.440 178.403 176.000 -0.063 0.000 0.982 211 Q CA 2.109 57.884 55.803 -0.047 0.000 0.850 211 Q CB -0.259 28.505 28.738 0.043 0.000 0.901 211 Q HN 0.412 nan 8.270 nan 0.000 0.422 212 S N 0.834 116.525 115.700 -0.016 0.000 2.356 212 S HA -0.146 4.324 4.470 -0.000 0.000 0.223 212 S C 1.806 176.416 174.600 0.016 0.000 1.032 212 S CA 0.960 59.175 58.200 0.025 0.000 1.005 212 S CB -0.304 62.914 63.200 0.030 0.000 0.867 212 S HN 0.244 nan 8.310 nan 0.000 0.449 213 L N 2.250 123.431 121.223 -0.070 0.000 2.012 213 L HA -0.050 4.290 4.340 -0.000 0.000 0.210 213 L C 2.329 179.082 176.870 -0.195 0.000 1.073 213 L CA 1.737 56.507 54.840 -0.117 0.000 0.748 213 L CB -0.530 41.456 42.059 -0.122 0.000 0.891 213 L HN 0.105 nan 8.230 nan 0.000 0.431 214 R N -1.448 118.841 120.500 -0.353 0.000 2.091 214 R HA -0.238 4.102 4.340 -0.000 0.000 0.238 214 R C 2.263 178.497 176.300 -0.110 0.000 1.136 214 R CA 1.893 57.809 56.100 -0.307 0.000 0.959 214 R CB -1.053 29.006 30.300 -0.401 0.000 0.856 214 R HN 0.509 nan 8.270 nan 0.000 0.437 215 Y N 1.663 121.879 120.300 -0.140 0.000 2.128 215 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 215 Y C 2.104 177.970 175.900 -0.057 0.000 1.154 215 Y CA 1.549 59.605 58.100 -0.072 0.000 1.149 215 Y CB -0.470 37.959 38.460 -0.051 0.000 0.976 215 Y HN -0.052 nan 8.280 nan 0.000 0.505 216 L N -0.720 120.405 121.223 -0.164 0.000 2.027 216 L HA -0.213 4.127 4.340 -0.000 0.000 0.206 216 L C 2.520 179.263 176.870 -0.212 0.000 1.074 216 L CA 1.138 55.838 54.840 -0.233 0.000 0.745 216 L CB -0.628 41.388 42.059 -0.073 0.000 0.898 216 L HN 0.275 nan 8.230 nan 0.000 0.433 217 L N -0.364 120.762 121.223 -0.162 0.000 2.046 217 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 217 L C 1.847 178.648 176.870 -0.115 0.000 1.077 217 L CA 1.108 55.868 54.840 -0.133 0.000 0.747 217 L CB -0.491 41.484 42.059 -0.140 0.000 0.896 217 L HN 0.298 nan 8.230 nan 0.000 0.432 218 D N -0.529 119.794 120.400 -0.129 0.000 2.347 218 D HA -0.009 4.631 4.640 -0.000 0.000 0.213 218 D C 1.138 177.367 176.300 -0.118 0.000 0.985 218 D CA 0.303 54.251 54.000 -0.086 0.000 0.879 218 D CB 0.047 40.817 40.800 -0.050 0.000 0.919 218 D HN 0.277 nan 8.370 nan 0.000 0.526 219 S N -0.389 115.179 115.700 -0.220 0.000 2.603 219 S HA 0.247 4.717 4.470 -0.000 0.000 0.268 219 S C 1.268 175.811 174.600 -0.094 0.000 1.317 219 S CA -0.133 57.939 58.200 -0.214 0.000 1.012 219 S CB 1.548 64.508 63.200 -0.399 0.000 0.926 219 S HN 0.191 nan 8.310 nan 0.000 0.539 220 T N -2.961 111.579 114.554 -0.024 0.000 2.971 220 T HA 0.163 4.513 4.350 -0.000 0.000 0.252 220 T C 0.482 175.249 174.700 0.113 0.000 1.022 220 T CA -0.076 62.042 62.100 0.029 0.000 0.980 220 T CB -0.395 68.494 68.868 0.035 0.000 1.044 220 T HN 0.721 nan 8.240 nan 0.000 0.501 221 Y N 1.477 121.744 120.300 -0.056 0.000 2.675 221 Y HA 0.645 5.195 4.550 -0.000 0.000 0.248 221 Y C -0.736 175.149 175.900 -0.025 0.000 1.161 221 Y CA -1.247 56.835 58.100 -0.029 0.000 1.203 221 Y CB 0.832 39.284 38.460 -0.013 0.000 1.262 221 Y HN 0.021 nan 8.280 nan 0.000 0.544 222 V N 1.077 120.936 119.914 -0.092 0.000 2.409 222 V HA 0.583 4.703 4.120 -0.000 0.000 0.291 222 V C -0.217 175.812 176.094 -0.108 0.000 1.020 222 V CA -0.318 61.907 62.300 -0.127 0.000 0.848 222 V CB 1.463 33.226 31.823 -0.100 0.000 0.990 222 V HN 0.225 nan 8.190 nan 0.000 0.430 223 T N 2.666 117.155 114.554 -0.109 0.000 2.889 223 T HA 0.596 4.946 4.350 -0.000 0.000 0.315 223 T C 0.564 175.236 174.700 -0.047 0.000 1.291 223 T CA 0.706 62.768 62.100 -0.063 0.000 1.028 223 T CB 1.504 70.343 68.868 -0.048 0.000 1.235 223 T HN 1.569 nan 8.240 nan 0.000 0.491 224 G N 2.009 110.799 108.800 -0.016 0.000 2.148 224 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 224 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 224 G C 0.262 175.165 174.900 0.005 0.000 0.981 224 G CA 1.045 46.145 45.100 -0.000 0.000 0.670 224 G HN 1.429 nan 8.290 nan 0.000 0.528 225 T N -2.349 112.209 114.554 0.007 0.000 2.952 225 T HA 0.749 5.099 4.350 -0.000 0.000 0.286 225 T C -0.285 174.434 174.700 0.032 0.000 1.024 225 T CA 0.196 62.307 62.100 0.019 0.000 1.029 225 T CB 2.614 71.500 68.868 0.030 0.000 1.094 225 T HN 0.435 nan 8.240 nan 0.000 0.515 226 T N 2.238 116.810 114.554 0.030 0.000 2.881 226 T HA 0.467 4.817 4.350 -0.000 0.000 0.291 226 T C -0.388 174.324 174.700 0.021 0.000 0.990 226 T CA -0.637 61.481 62.100 0.030 0.000 0.976 226 T CB 0.756 69.637 68.868 0.022 0.000 0.970 226 T HN 0.564 nan 8.240 nan 0.000 0.438 227 L N 3.127 124.368 121.223 0.029 0.000 2.290 227 L HA 0.375 4.715 4.340 -0.000 0.000 0.284 227 L C 0.639 177.506 176.870 -0.006 0.000 1.078 227 L CA -0.469 54.379 54.840 0.013 0.000 0.815 227 L CB 0.742 42.818 42.059 0.029 0.000 1.162 227 L HN 0.579 nan 8.230 nan 0.000 0.435 228 T N 3.149 117.686 114.554 -0.029 0.000 2.771 228 T HA 0.347 4.697 4.350 -0.000 0.000 0.291 228 T C 0.024 174.713 174.700 -0.018 0.000 0.954 228 T CA -0.288 61.786 62.100 -0.044 0.000 1.045 228 T CB 1.171 69.972 68.868 -0.112 0.000 0.917 228 T HN 0.248 nan 8.240 nan 0.000 0.484 229 V N 5.535 125.447 119.914 -0.003 0.000 2.320 229 V HA 0.358 4.478 4.120 -0.000 0.000 0.268 229 V C 0.213 176.320 176.094 0.021 0.000 1.021 229 V CA -0.875 61.432 62.300 0.012 0.000 0.813 229 V CB 0.416 32.248 31.823 0.015 0.000 1.054 229 V HN 0.988 nan 8.190 nan 0.000 0.444 230 N N 2.017 120.740 118.700 0.038 0.000 2.193 230 N HA 0.135 4.875 4.740 -0.000 0.000 0.236 230 N C 0.987 176.535 175.510 0.063 0.000 1.347 230 N CA 0.243 53.324 53.050 0.052 0.000 0.812 230 N CB 0.671 39.197 38.487 0.065 0.000 1.297 230 N HN 0.700 nan 8.380 nan 0.000 0.499 231 G N 0.438 109.268 108.800 0.050 0.000 2.296 231 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.282 231 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.282 231 G C 1.036 175.958 174.900 0.036 0.000 1.014 231 G CA 0.819 45.941 45.100 0.035 0.000 0.812 231 G HN 1.538 nan 8.290 nan 0.000 0.508 232 G N -0.955 107.891 108.800 0.077 0.000 2.160 232 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.251 232 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.251 232 G C 1.086 175.976 174.900 -0.017 0.000 1.008 232 G CA 1.266 46.366 45.100 0.001 0.000 0.724 232 G HN 1.214 nan 8.290 nan 0.000 0.514 233 R N 0.240 120.800 120.500 0.100 0.000 2.117 233 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 233 R C 2.477 178.824 176.300 0.078 0.000 1.143 233 R CA 2.114 58.259 56.100 0.075 0.000 0.968 233 R CB -0.475 29.877 30.300 0.087 0.000 0.863 233 R HN 0.809 nan 8.270 nan 0.000 0.444 234 H N -0.329 118.744 119.070 0.005 0.000 2.521 234 H HA -0.040 4.516 4.556 -0.000 0.000 0.286 234 H C 1.623 176.953 175.328 0.004 0.000 1.034 234 H CA 1.329 57.380 56.048 0.006 0.000 1.278 234 H CB -0.296 29.470 29.762 0.007 0.000 1.386 234 H HN 0.319 nan 8.280 nan 0.000 0.567 235 V N -2.124 117.538 119.914 -0.420 0.000 3.644 235 V HA 0.236 4.356 4.120 -0.000 0.000 0.267 235 V C 1.045 177.058 176.094 -0.134 0.000 1.277 235 V CA -0.195 61.933 62.300 -0.287 0.000 1.096 235 V CB -0.119 31.495 31.823 -0.348 0.000 0.828 235 V HN 0.008 nan 8.190 nan 0.000 0.446 236 K N 0.000 120.342 120.400 -0.097 0.000 2.780 236 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 236 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 236 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 236 K HN 0.000 nan 8.250 nan 0.000 0.543