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 3fd8_1_C DATA FIRST_RESID 3 DATA SEQUENCE LTVKXGFIGF GKSANRYHLP YVXIRETLEV KTIFDLHVNE KAAAPFKEKG DATA SEQUENCE VNFTADLNEL LTDPEIELIT ICTPAHTHYD LAKQAILAGK SVIVEKPFCD DATA SEQUENCE TLEHAEELFA LGQEKGVVVX PYQNRRFDGD YLAXKQVVEQ GFLGEINEVE DATA SEQUENCE THIDYYRPGS ITEQGPKENG SFYGLGIHLX DRXIALFGRP DQVTYDIRNN DATA SEQUENCE EVSEAVDNYF DVDLHYGSKL KVKVKTNHSV ASPYPRFIVH GSNGSFIKYG DATA SEQUENCE EDQQENDLKA GIXPDAPGFG EDSPXYYGEV TYRNGNGDWI KKQIKTPVGD DATA SEQUENCE YGRYYDAVYE TLKNGAPQLV TKEQALTNIE ILEAGFLNPS PSVYHLK 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 0.000 176.983 176.870 0.189 0.000 1.165 3 L CA 0.000 54.903 54.840 0.105 0.000 0.813 3 L CB 0.000 42.109 42.059 0.083 0.000 0.961 4 T N -2.292 112.358 114.554 0.161 0.000 2.916 4 T HA 0.746 5.096 4.350 -0.000 0.000 0.292 4 T C -0.506 174.311 174.700 0.195 0.000 1.055 4 T CA -0.608 61.620 62.100 0.214 0.000 1.009 4 T CB 2.108 71.037 68.868 0.102 0.000 1.118 4 T HN -0.066 nan 8.240 nan 0.000 0.497 5 V N 3.894 123.958 119.914 0.249 0.000 2.385 5 V HA 0.381 4.501 4.120 -0.000 0.000 0.269 5 V C 0.463 176.612 176.094 0.091 0.000 1.043 5 V CA -0.779 61.620 62.300 0.165 0.000 0.906 5 V CB 0.703 32.666 31.823 0.233 0.000 0.995 5 V HN 0.799 nan 8.190 nan 0.000 0.467 9 F N -0.144 119.744 119.950 -0.103 0.000 2.508 9 F HA 0.655 5.182 4.527 -0.000 0.000 0.325 9 F C 0.498 176.297 175.800 -0.002 0.000 1.090 9 F CA -0.722 57.230 58.000 -0.079 0.000 0.945 9 F CB 2.421 41.352 39.000 -0.115 0.000 1.156 9 F HN 0.179 nan 8.300 nan 0.000 0.463 10 I N 3.243 123.942 120.570 0.215 0.000 2.412 10 I HA 0.581 4.750 4.170 -0.000 0.000 0.279 10 I C -0.044 176.174 176.117 0.168 0.000 1.063 10 I CA -0.254 61.207 61.300 0.268 0.000 1.193 10 I CB 0.563 38.685 38.000 0.204 0.000 1.370 10 I HN 0.727 nan 8.210 nan 0.000 0.479 11 G N 4.647 113.503 108.800 0.092 0.000 2.931 11 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.675 11 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.675 11 G C -1.048 173.919 174.900 0.113 0.000 1.339 11 G CA -0.791 44.332 45.100 0.038 0.000 0.866 11 G HN 0.387 nan 8.290 nan 0.000 0.616 12 F N 2.886 122.780 119.950 -0.094 0.000 2.815 12 F HA 0.561 5.088 4.527 -0.000 0.000 0.335 12 F C 1.060 176.833 175.800 -0.045 0.000 1.179 12 F CA 0.089 58.035 58.000 -0.090 0.000 1.204 12 F CB 0.164 39.162 39.000 -0.004 0.000 1.050 12 F HN 0.818 nan 8.300 nan 0.000 0.510 13 G N 1.115 109.847 108.800 -0.113 0.000 2.494 13 G HA2 0.106 4.066 3.960 -0.000 0.000 0.270 13 G HA3 0.106 4.066 3.960 -0.000 0.000 0.270 13 G C 0.957 175.754 174.900 -0.171 0.000 1.423 13 G CA -0.077 44.938 45.100 -0.142 0.000 1.055 13 G HN 0.177 nan 8.290 nan 0.000 0.536 14 K N -0.379 119.973 120.400 -0.080 0.000 2.063 14 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 14 K C 2.364 178.980 176.600 0.027 0.000 1.048 14 K CA 1.849 58.111 56.287 -0.043 0.000 0.928 14 K CB -1.190 31.314 32.500 0.008 0.000 0.713 14 K HN 0.238 nan 8.250 nan 0.000 0.442 15 S N 1.867 117.643 115.700 0.126 0.000 2.343 15 S HA -0.077 4.393 4.470 -0.000 0.000 0.219 15 S C 2.322 177.115 174.600 0.321 0.000 1.033 15 S CA 1.473 59.859 58.200 0.311 0.000 1.014 15 S CB -0.524 62.878 63.200 0.337 0.000 0.915 15 S HN 0.595 nan 8.310 nan 0.000 0.435 16 A N 2.230 125.133 122.820 0.138 0.000 1.978 16 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 16 A C 1.819 179.367 177.584 -0.060 0.000 1.170 16 A CA 1.379 53.404 52.037 -0.020 0.000 0.636 16 A CB -0.559 18.269 19.000 -0.287 0.000 0.810 16 A HN 0.474 nan 8.150 nan 0.000 0.448 17 N N -1.472 117.177 118.700 -0.085 0.000 2.467 17 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 17 N C 1.661 177.161 175.510 -0.016 0.000 1.106 17 N CA 0.853 53.861 53.050 -0.070 0.000 0.892 17 N CB 0.114 38.492 38.487 -0.181 0.000 0.969 17 N HN 0.707 nan 8.380 nan 0.000 0.454 18 R N -0.817 119.667 120.500 -0.025 0.000 2.197 18 R HA 0.078 4.418 4.340 -0.000 0.000 0.188 18 R C 0.967 177.220 176.300 -0.078 0.000 1.015 18 R CA 0.194 56.199 56.100 -0.159 0.000 1.132 18 R CB -0.052 29.990 30.300 -0.429 0.000 1.134 18 R HN -0.022 nan 8.270 nan 0.000 0.560 19 Y N 0.196 120.667 120.300 0.285 0.000 2.523 19 Y HA 0.206 4.756 4.550 -0.000 0.000 0.279 19 Y C 1.747 177.715 175.900 0.114 0.000 1.139 19 Y CA 0.496 58.749 58.100 0.254 0.000 1.296 19 Y CB 0.193 38.679 38.460 0.043 0.000 1.045 19 Y HN 0.189 nan 8.280 nan 0.000 0.538 20 H N -1.544 117.781 119.070 0.426 0.000 2.398 20 H HA 0.153 4.709 4.556 -0.000 0.000 0.279 20 H C 2.119 177.611 175.328 0.273 0.000 1.114 20 H CA 0.330 56.608 56.048 0.384 0.000 1.609 20 H CB -0.462 29.501 29.762 0.337 0.000 1.460 20 H HN 0.102 nan 8.280 nan 0.000 0.608 21 L N 0.981 122.324 121.223 0.199 0.000 2.010 21 L HA -0.188 4.152 4.340 -0.000 0.000 0.219 21 L C -0.462 176.515 176.870 0.178 0.000 1.077 21 L CA 1.845 56.750 54.840 0.108 0.000 0.773 21 L CB -1.591 40.462 42.059 -0.010 0.000 0.892 21 L HN 0.260 nan 8.230 nan 0.000 0.436 22 P HA -0.197 nan 4.420 nan 0.000 0.217 22 P C 1.017 178.243 177.300 -0.124 0.000 1.148 22 P CA 1.581 64.654 63.100 -0.045 0.000 0.828 22 P CB -0.026 31.569 31.700 -0.175 0.000 0.783 23 Y N -1.622 118.721 120.300 0.073 0.000 2.347 23 Y HA 0.047 4.597 4.550 -0.000 0.000 0.294 23 Y C 1.706 177.634 175.900 0.048 0.000 1.117 23 Y CA 0.267 58.417 58.100 0.083 0.000 1.184 23 Y CB -0.714 37.872 38.460 0.211 0.000 1.047 23 Y HN -0.207 nan 8.280 nan 0.000 0.546 27 R N 1.683 122.187 120.500 0.006 0.000 2.494 27 R HA 0.480 4.820 4.340 -0.000 0.000 0.305 27 R C 0.573 176.851 176.300 -0.037 0.000 0.959 27 R CA -0.675 55.413 56.100 -0.020 0.000 0.864 27 R CB 2.104 32.390 30.300 -0.024 0.000 1.159 27 R HN -0.120 nan 8.270 nan 0.000 0.446 28 E N 1.357 121.525 120.200 -0.053 0.000 2.051 28 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 28 E C 1.793 178.346 176.600 -0.079 0.000 0.991 28 E CA 2.304 58.675 56.400 -0.048 0.000 0.799 28 E CB -0.381 29.293 29.700 -0.043 0.000 0.748 28 E HN 0.787 nan 8.360 nan 0.000 0.449 29 T N 0.104 114.544 114.554 -0.191 0.000 2.714 29 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 29 T C 1.065 175.677 174.700 -0.148 0.000 1.036 29 T CA 0.858 62.729 62.100 -0.382 0.000 1.148 29 T CB -0.070 68.205 68.868 -0.988 0.000 0.856 29 T HN -0.095 nan 8.240 nan 0.000 0.462 30 L N 1.858 123.036 121.223 -0.075 0.000 2.282 30 L HA 0.566 4.906 4.340 -0.000 0.000 0.288 30 L C -0.019 176.859 176.870 0.015 0.000 1.033 30 L CA -0.431 54.417 54.840 0.014 0.000 0.807 30 L CB 1.217 43.280 42.059 0.007 0.000 1.209 30 L HN 0.410 nan 8.230 nan 0.000 0.423 31 E N 2.650 122.867 120.200 0.029 0.000 2.182 31 E HA 0.360 4.710 4.350 -0.000 0.000 0.258 31 E C -1.310 175.298 176.600 0.014 0.000 0.879 31 E CA -0.521 55.894 56.400 0.024 0.000 0.754 31 E CB 1.812 31.527 29.700 0.026 0.000 1.162 31 E HN 0.331 nan 8.360 nan 0.000 0.419 32 V N 6.654 126.583 119.914 0.025 0.000 2.387 32 V HA 0.089 4.209 4.120 -0.000 0.000 0.260 32 V C 1.036 177.120 176.094 -0.016 0.000 1.054 32 V CA 0.003 62.314 62.300 0.018 0.000 0.967 32 V CB 0.800 32.667 31.823 0.073 0.000 1.036 32 V HN 0.679 nan 8.190 nan 0.000 0.481 33 K N 2.471 122.846 120.400 -0.043 0.000 2.141 33 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 33 K C 0.861 177.398 176.600 -0.105 0.000 1.045 33 K CA 0.833 57.088 56.287 -0.054 0.000 0.971 33 K CB 0.545 33.021 32.500 -0.041 0.000 0.795 33 K HN 0.682 nan 8.250 nan 0.000 0.459 34 T N -0.151 114.322 114.554 -0.135 0.000 2.956 34 T HA 0.555 4.905 4.350 -0.000 0.000 0.312 34 T C -1.277 173.283 174.700 -0.234 0.000 1.151 34 T CA -0.780 61.198 62.100 -0.203 0.000 1.024 34 T CB 1.314 70.111 68.868 -0.118 0.000 1.140 34 T HN -0.028 nan 8.240 nan 0.000 0.473 35 I N 4.354 124.650 120.570 -0.456 0.000 2.433 35 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 35 I C -0.899 175.117 176.117 -0.168 0.000 1.001 35 I CA -1.050 60.012 61.300 -0.397 0.000 1.119 35 I CB 1.778 39.214 38.000 -0.939 0.000 1.289 35 I HN 0.673 nan 8.210 nan 0.000 0.438 36 F N 6.328 126.212 119.950 -0.111 0.000 2.470 36 F HA 0.690 5.217 4.527 -0.000 0.000 0.329 36 F C -0.752 175.074 175.800 0.042 0.000 1.072 36 F CA -0.403 57.576 58.000 -0.034 0.000 0.989 36 F CB 1.230 40.212 39.000 -0.030 0.000 1.193 36 F HN 0.401 nan 8.300 nan 0.000 0.481 37 D N 4.565 124.333 120.400 -1.054 0.000 2.474 37 D HA 0.068 4.708 4.640 -0.000 0.000 0.199 37 D C 0.019 175.938 176.300 -0.635 0.000 1.151 37 D CA -0.382 53.090 54.000 -0.881 0.000 0.785 37 D CB 1.233 41.920 40.800 -0.187 0.000 2.567 37 D HN 0.533 nan 8.370 nan 0.000 0.491 38 L N 2.567 123.429 121.223 -0.601 0.000 2.189 38 L HA -0.069 4.271 4.340 -0.000 0.000 0.214 38 L C 0.736 177.245 176.870 -0.601 0.000 1.097 38 L CA 1.639 56.227 54.840 -0.419 0.000 0.764 38 L CB -0.385 41.486 42.059 -0.313 0.000 0.900 38 L HN 0.448 nan 8.230 nan 0.000 0.436 39 H N -1.488 117.547 119.070 -0.057 0.000 2.607 39 H HA 0.323 4.878 4.556 -0.000 0.000 0.248 39 H C -0.731 174.616 175.328 0.032 0.000 1.355 39 H CA -0.687 55.358 56.048 -0.004 0.000 1.524 39 H CB 0.530 30.292 29.762 -0.000 0.000 1.563 39 H HN -0.276 nan 8.280 nan 0.000 0.509 40 V N 4.002 123.982 119.914 0.111 0.000 2.572 40 V HA -0.037 4.083 4.120 -0.000 0.000 0.291 40 V C 0.817 176.984 176.094 0.122 0.000 1.039 40 V CA -0.436 61.957 62.300 0.155 0.000 1.055 40 V CB 0.555 32.407 31.823 0.048 0.000 0.969 40 V HN 0.657 nan 8.190 nan 0.000 0.482 41 N N 4.025 122.832 118.700 0.178 0.000 2.462 41 N HA 0.139 4.879 4.740 -0.000 0.000 0.242 41 N C 0.406 175.955 175.510 0.065 0.000 1.010 41 N CA -0.524 52.582 53.050 0.093 0.000 0.939 41 N CB 1.755 40.282 38.487 0.067 0.000 1.127 41 N HN 0.489 nan 8.380 nan 0.000 0.509 42 E N 2.437 122.628 120.200 -0.015 0.000 2.187 42 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 42 E C 1.184 177.765 176.600 -0.032 0.000 1.004 42 E CA 1.596 57.951 56.400 -0.074 0.000 0.813 42 E CB 0.023 29.685 29.700 -0.063 0.000 0.736 42 E HN 0.673 nan 8.360 nan 0.000 0.468 43 K N -0.150 120.252 120.400 0.003 0.000 2.015 43 K HA -0.190 4.130 4.320 -0.000 0.000 0.216 43 K C 2.147 178.766 176.600 0.032 0.000 1.052 43 K CA 1.699 57.990 56.287 0.007 0.000 0.937 43 K CB -0.325 32.178 32.500 0.004 0.000 0.719 43 K HN 0.182 nan 8.250 nan 0.000 0.446 44 A N 1.071 123.948 122.820 0.095 0.000 1.930 44 A HA 0.068 4.388 4.320 -0.000 0.000 0.215 44 A C 2.328 180.169 177.584 0.429 0.000 1.176 44 A CA 1.333 53.489 52.037 0.198 0.000 0.632 44 A CB -0.512 18.563 19.000 0.124 0.000 0.819 44 A HN 0.336 nan 8.150 nan 0.000 0.445 45 A N 0.153 123.157 122.820 0.307 0.000 1.930 45 A HA 0.189 4.509 4.320 -0.000 0.000 0.217 45 A C 2.458 179.991 177.584 -0.086 0.000 1.175 45 A CA 1.863 53.796 52.037 -0.174 0.000 0.627 45 A CB -1.001 17.297 19.000 -1.171 0.000 0.815 45 A HN 1.030 nan 8.150 nan 0.000 0.443 46 A N 0.702 123.480 122.820 -0.069 0.000 1.881 46 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 46 A C 0.315 177.892 177.584 -0.013 0.000 1.215 46 A CA 2.245 54.255 52.037 -0.046 0.000 0.648 46 A CB -1.954 17.020 19.000 -0.042 0.000 0.832 46 A HN 0.450 nan 8.150 nan 0.000 0.455 47 P HA -0.151 nan 4.420 nan 0.000 0.216 47 P C 1.014 178.227 177.300 -0.144 0.000 1.150 47 P CA 1.242 64.240 63.100 -0.171 0.000 0.843 47 P CB -0.209 31.290 31.700 -0.334 0.000 0.787 48 F N -0.258 119.764 119.950 0.121 0.000 2.216 48 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 48 F C 2.092 177.992 175.800 0.167 0.000 1.085 48 F CA 1.313 59.423 58.000 0.183 0.000 1.326 48 F CB -0.961 38.257 39.000 0.362 0.000 1.027 48 F HN -0.215 nan 8.300 nan 0.000 0.497 49 K N 0.442 121.023 120.400 0.302 0.000 2.103 49 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 49 K C 1.838 178.507 176.600 0.115 0.000 1.048 49 K CA 1.145 57.549 56.287 0.196 0.000 0.930 49 K CB -0.410 32.154 32.500 0.106 0.000 0.716 49 K HN 0.047 nan 8.250 nan 0.000 0.444 50 E N 0.623 120.866 120.200 0.073 0.000 2.130 50 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 50 E C 0.449 177.078 176.600 0.049 0.000 0.998 50 E CA 1.215 57.638 56.400 0.038 0.000 0.806 50 E CB 0.007 29.709 29.700 0.003 0.000 0.738 50 E HN 0.172 nan 8.360 nan 0.000 0.459 51 K N -1.145 119.300 120.400 0.076 0.000 2.098 51 K HA 0.334 4.654 4.320 -0.000 0.000 0.244 51 K C 0.913 177.565 176.600 0.087 0.000 1.014 51 K CA 0.156 56.489 56.287 0.076 0.000 0.917 51 K CB 0.964 33.522 32.500 0.097 0.000 1.072 51 K HN 0.117 nan 8.250 nan 0.000 0.477 52 G N 0.659 109.498 108.800 0.065 0.000 3.229 52 G HA2 0.002 3.962 3.960 -0.000 0.000 0.214 52 G HA3 0.002 3.962 3.960 -0.000 0.000 0.214 52 G C -0.151 174.779 174.900 0.049 0.000 1.256 52 G CA -0.071 45.061 45.100 0.053 0.000 1.042 52 G HN 0.263 nan 8.290 nan 0.000 0.497 53 V N 0.219 120.179 119.914 0.077 0.000 2.607 53 V HA 0.435 4.555 4.120 -0.000 0.000 0.289 53 V C -0.479 175.627 176.094 0.020 0.000 1.053 53 V CA -0.895 61.412 62.300 0.012 0.000 0.996 53 V CB 1.429 33.250 31.823 -0.004 0.000 0.995 53 V HN 0.322 nan 8.190 nan 0.000 0.476 54 N N 4.300 122.941 118.700 -0.098 0.000 2.319 54 N HA 0.633 5.373 4.740 -0.000 0.000 0.305 54 N C -1.497 173.888 175.510 -0.208 0.000 1.103 54 N CA -0.229 52.806 53.050 -0.026 0.000 0.815 54 N CB 1.686 40.165 38.487 -0.013 0.000 1.288 54 N HN 0.536 nan 8.380 nan 0.000 0.493 55 F N -0.250 119.655 119.950 -0.075 0.000 2.495 55 F HA 0.590 5.117 4.527 -0.000 0.000 0.327 55 F C 0.610 176.389 175.800 -0.035 0.000 1.103 55 F CA -0.595 57.342 58.000 -0.106 0.000 0.949 55 F CB 2.319 41.215 39.000 -0.173 0.000 1.142 55 F HN 0.186 nan 8.300 nan 0.000 0.457 56 T N 0.936 115.585 114.554 0.158 0.000 2.900 56 T HA 0.683 5.032 4.350 -0.000 0.000 0.303 56 T C -0.466 174.402 174.700 0.281 0.000 1.142 56 T CA -0.280 61.919 62.100 0.166 0.000 1.007 56 T CB 1.670 70.602 68.868 0.106 0.000 1.156 56 T HN 0.694 nan 8.240 nan 0.000 0.490 57 A N 2.327 125.286 122.820 0.232 0.000 2.564 57 A HA 0.346 4.666 4.320 -0.000 0.000 0.279 57 A C 1.121 178.911 177.584 0.343 0.000 1.232 57 A CA 0.349 52.560 52.037 0.290 0.000 0.950 57 A CB -0.266 18.781 19.000 0.079 0.000 1.138 57 A HN 0.856 nan 8.150 nan 0.000 0.526 58 D N -1.134 119.381 120.400 0.192 0.000 2.201 58 D HA 0.038 4.678 4.640 -0.000 0.000 0.209 58 D C 1.359 177.515 176.300 -0.239 0.000 0.961 58 D CA 1.391 55.396 54.000 0.009 0.000 0.861 58 D CB 0.132 40.916 40.800 -0.027 0.000 0.997 58 D HN 0.396 nan 8.370 nan 0.000 0.486 59 L N -0.218 120.652 121.223 -0.587 0.000 2.562 59 L HA -0.359 3.981 4.340 -0.000 0.000 0.425 59 L C 0.879 177.433 176.870 -0.526 0.000 0.852 59 L CA 2.328 56.472 54.840 -1.159 0.000 3.307 59 L CB -1.879 39.373 42.059 -1.346 0.000 0.645 59 L HN 0.175 nan 8.230 nan 0.000 0.799 60 N N 0.035 118.541 118.700 -0.323 0.000 2.453 60 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 60 N C 1.548 176.962 175.510 -0.160 0.000 1.041 60 N CA 1.226 54.154 53.050 -0.204 0.000 0.900 60 N CB -0.023 38.380 38.487 -0.139 0.000 0.961 60 N HN 0.736 nan 8.380 nan 0.000 0.443 61 E N -0.203 119.903 120.200 -0.156 0.000 2.152 61 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 61 E C 1.792 178.327 176.600 -0.108 0.000 0.983 61 E CA 0.483 56.822 56.400 -0.103 0.000 0.818 61 E CB 0.031 29.689 29.700 -0.069 0.000 0.758 61 E HN 0.375 nan 8.360 nan 0.000 0.467 62 L N 0.401 121.533 121.223 -0.152 0.000 2.007 62 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 62 L C 2.128 178.923 176.870 -0.126 0.000 1.073 62 L CA 0.660 55.421 54.840 -0.133 0.000 0.744 62 L CB -0.169 41.796 42.059 -0.157 0.000 0.898 62 L HN 0.267 nan 8.230 nan 0.000 0.435 63 L N -0.430 120.701 121.223 -0.155 0.000 2.187 63 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 63 L C 2.508 179.319 176.870 -0.099 0.000 1.100 63 L CA 1.864 56.628 54.840 -0.127 0.000 0.765 63 L CB -1.889 40.084 42.059 -0.144 0.000 0.904 63 L HN 0.355 nan 8.230 nan 0.000 0.437 64 T N -1.544 112.953 114.554 -0.095 0.000 3.067 64 T HA -0.068 4.282 4.350 -0.000 0.000 0.257 64 T C 0.634 175.298 174.700 -0.060 0.000 1.105 64 T CA -0.256 61.800 62.100 -0.073 0.000 1.104 64 T CB -0.153 68.674 68.868 -0.070 0.000 0.925 64 T HN 0.140 nan 8.240 nan 0.000 0.498 65 D N 1.927 122.289 120.400 -0.063 0.000 2.363 65 D HA 0.102 4.742 4.640 -0.000 0.000 0.263 65 D C -1.708 174.566 176.300 -0.045 0.000 1.258 65 D CA -2.026 51.944 54.000 -0.051 0.000 0.907 65 D CB 1.636 42.404 40.800 -0.053 0.000 1.107 65 D HN 0.157 nan 8.370 nan 0.000 0.495 66 P HA -0.083 nan 4.420 nan 0.000 0.222 66 P C 0.999 178.283 177.300 -0.027 0.000 1.147 66 P CA 0.650 63.731 63.100 -0.031 0.000 0.790 66 P CB 0.325 32.010 31.700 -0.025 0.000 0.780 67 E N -0.484 119.701 120.200 -0.026 0.000 2.152 67 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 67 E C 0.478 177.064 176.600 -0.023 0.000 0.983 67 E CA 0.145 56.532 56.400 -0.021 0.000 0.818 67 E CB -0.120 29.569 29.700 -0.018 0.000 0.758 67 E HN 0.218 nan 8.360 nan 0.000 0.467 68 I N 1.499 122.049 120.570 -0.033 0.000 2.471 68 I HA -0.024 4.146 4.170 -0.000 0.000 0.286 68 I C 1.096 177.192 176.117 -0.036 0.000 1.079 68 I CA 0.298 61.574 61.300 -0.039 0.000 1.398 68 I CB 1.049 39.016 38.000 -0.056 0.000 1.403 68 I HN 0.077 nan 8.210 nan 0.000 0.530 69 E N 4.197 124.381 120.200 -0.027 0.000 2.132 69 E HA 0.107 4.457 4.350 -0.000 0.000 0.193 69 E C -0.221 176.365 176.600 -0.024 0.000 0.951 69 E CA 0.268 56.656 56.400 -0.020 0.000 0.843 69 E CB 0.544 30.240 29.700 -0.005 0.000 0.807 69 E HN 0.374 nan 8.360 nan 0.000 0.467 70 L N 1.208 122.415 121.223 -0.026 0.000 2.334 70 L HA 0.380 4.720 4.340 -0.000 0.000 0.276 70 L C -1.362 175.455 176.870 -0.088 0.000 1.014 70 L CA -0.556 54.265 54.840 -0.031 0.000 0.815 70 L CB 1.416 43.486 42.059 0.017 0.000 1.268 70 L HN -0.116 nan 8.230 nan 0.000 0.428 71 I N 3.406 123.920 120.570 -0.093 0.000 2.499 71 I HA 0.379 4.549 4.170 -0.000 0.000 0.288 71 I C -0.426 175.598 176.117 -0.154 0.000 1.048 71 I CA -0.310 60.905 61.300 -0.142 0.000 1.062 71 I CB 1.803 39.741 38.000 -0.103 0.000 1.238 71 I HN 0.539 nan 8.210 nan 0.000 0.426 72 T N 6.967 121.359 114.554 -0.270 0.000 2.797 72 T HA 0.660 5.010 4.350 -0.000 0.000 0.279 72 T C 0.056 174.668 174.700 -0.146 0.000 0.991 72 T CA -0.319 61.639 62.100 -0.237 0.000 0.979 72 T CB 1.500 70.126 68.868 -0.404 0.000 0.943 72 T HN 0.255 nan 8.240 nan 0.000 0.444 73 I N 3.069 123.548 120.570 -0.151 0.000 2.362 73 I HA 0.453 4.623 4.170 -0.000 0.000 0.289 73 I C -0.520 175.483 176.117 -0.190 0.000 0.994 73 I CA -0.684 60.522 61.300 -0.158 0.000 1.158 73 I CB 1.097 38.947 38.000 -0.251 0.000 1.315 73 I HN 0.623 nan 8.210 nan 0.000 0.451 74 C N 3.576 122.847 119.300 -0.048 0.000 2.571 74 C HA 0.506 4.966 4.460 -0.000 0.000 0.343 74 C C 0.719 175.777 174.990 0.113 0.000 1.082 74 C CA -0.519 58.530 59.018 0.052 0.000 1.339 74 C CB 0.622 28.377 27.740 0.025 0.000 1.893 74 C HN 0.887 nan 8.230 nan 0.000 0.445 75 T N 1.104 115.788 114.554 0.217 0.000 3.416 75 T HA 0.194 4.544 4.350 -0.000 0.000 0.298 75 T C -2.263 172.456 174.700 0.032 0.000 0.874 75 T CA 0.321 62.488 62.100 0.111 0.000 0.901 75 T CB 0.039 68.965 68.868 0.097 0.000 1.215 75 T HN 0.634 nan 8.240 nan 0.000 0.677 76 P HA 0.737 nan 4.420 nan 0.000 0.348 76 P C 1.197 178.238 177.300 -0.431 0.000 1.239 76 P CA 0.235 63.315 63.100 -0.033 0.000 0.783 76 P CB 0.131 31.820 31.700 -0.019 0.000 1.515 77 A N 0.428 122.898 122.820 -0.584 0.000 1.883 77 A HA -0.330 3.990 4.320 -0.000 0.000 0.222 77 A C 2.182 179.428 177.584 -0.564 0.000 1.339 77 A CA 3.270 54.812 52.037 -0.824 0.000 0.692 77 A CB -2.525 16.309 19.000 -0.276 0.000 0.845 77 A HN 0.885 nan 8.150 nan 0.000 0.467 78 H N -1.851 117.084 119.070 -0.224 0.000 2.492 78 H HA -0.040 4.516 4.556 -0.000 0.000 0.296 78 H C 1.489 176.794 175.328 -0.037 0.000 1.095 78 H CA 1.995 57.984 56.048 -0.100 0.000 1.281 78 H CB -0.791 28.934 29.762 -0.060 0.000 1.374 78 H HN 0.352 nan 8.280 nan 0.000 0.545 79 T N -0.712 113.511 114.554 -0.552 0.000 3.186 79 T HA 0.101 4.451 4.350 -0.000 0.000 0.257 79 T C 0.912 175.628 174.700 0.026 0.000 1.029 79 T CA -0.081 61.874 62.100 -0.240 0.000 0.916 79 T CB -0.445 68.210 68.868 -0.355 0.000 1.041 79 T HN 0.684 nan 8.240 nan 0.000 0.562 80 H N -1.066 117.961 119.070 -0.072 0.000 2.372 80 H HA 0.000 4.556 4.556 -0.000 0.000 0.301 80 H C 1.835 177.110 175.328 -0.088 0.000 1.065 80 H CA 1.331 57.338 56.048 -0.068 0.000 1.364 80 H CB 0.082 29.817 29.762 -0.044 0.000 1.406 80 H HN 0.493 nan 8.280 nan 0.000 0.521 81 Y N 2.240 122.519 120.300 -0.036 0.000 2.053 81 Y HA -0.297 4.253 4.550 0.000 0.000 0.277 81 Y C 2.049 177.846 175.900 -0.173 0.000 1.159 81 Y CA 1.681 59.684 58.100 -0.161 0.000 1.125 81 Y CB -0.140 38.228 38.460 -0.153 0.000 0.969 81 Y HN 0.143 nan 8.280 nan 0.000 0.492 82 D N 0.407 120.583 120.400 -0.373 0.000 2.144 82 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 82 D C 2.232 178.352 176.300 -0.300 0.000 0.984 82 D CA 1.526 55.255 54.000 -0.452 0.000 0.834 82 D CB -0.169 40.517 40.800 -0.191 0.000 0.955 82 D HN 0.447 nan 8.370 nan 0.000 0.465 83 L N 0.724 121.843 121.223 -0.173 0.000 2.093 83 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 83 L C 2.603 179.368 176.870 -0.174 0.000 1.085 83 L CA 0.754 55.516 54.840 -0.129 0.000 0.755 83 L CB -0.310 41.721 42.059 -0.045 0.000 0.904 83 L HN -0.042 nan 8.230 nan 0.000 0.435 84 A N 0.381 123.069 122.820 -0.220 0.000 1.898 84 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 84 A C 2.297 179.731 177.584 -0.251 0.000 1.181 84 A CA 1.939 53.835 52.037 -0.236 0.000 0.620 84 A CB -0.357 18.456 19.000 -0.313 0.000 0.819 84 A HN 0.260 nan 8.150 nan 0.000 0.442 85 K N 0.021 120.209 120.400 -0.353 0.000 1.991 85 K HA -0.208 4.112 4.320 -0.000 0.000 0.212 85 K C 2.204 178.665 176.600 -0.231 0.000 1.049 85 K CA 2.152 58.232 56.287 -0.345 0.000 0.932 85 K CB -0.395 31.775 32.500 -0.551 0.000 0.717 85 K HN 0.597 nan 8.250 nan 0.000 0.441 86 Q N -0.418 119.249 119.800 -0.221 0.000 2.096 86 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 86 Q C 2.181 178.097 176.000 -0.139 0.000 0.982 86 Q CA 1.577 57.282 55.803 -0.164 0.000 0.850 86 Q CB -0.296 28.350 28.738 -0.154 0.000 0.901 86 Q HN 0.490 nan 8.270 nan 0.000 0.422 87 A N 1.023 123.759 122.820 -0.140 0.000 1.877 87 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 87 A C 2.053 179.578 177.584 -0.099 0.000 1.186 87 A CA 1.291 53.259 52.037 -0.116 0.000 0.620 87 A CB -0.645 18.288 19.000 -0.112 0.000 0.822 87 A HN 0.298 nan 8.150 nan 0.000 0.443 88 I N -0.764 119.743 120.570 -0.105 0.000 2.202 88 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 88 I C 2.011 178.085 176.117 -0.072 0.000 1.091 88 I CA 0.818 62.069 61.300 -0.081 0.000 1.368 88 I CB -0.391 37.559 38.000 -0.084 0.000 1.058 88 I HN 0.183 nan 8.210 nan 0.000 0.410 89 L N 0.826 121.998 121.223 -0.085 0.000 2.263 89 L HA -0.101 4.239 4.340 -0.000 0.000 0.216 89 L C 1.207 178.039 176.870 -0.063 0.000 1.111 89 L CA 0.988 55.785 54.840 -0.071 0.000 0.773 89 L CB -1.316 40.693 42.059 -0.083 0.000 0.906 89 L HN 0.184 nan 8.230 nan 0.000 0.439 90 A N -1.129 121.649 122.820 -0.070 0.000 2.312 90 A HA 0.628 4.948 4.320 -0.000 0.000 0.326 90 A C 1.122 178.673 177.584 -0.055 0.000 1.172 90 A CA -0.053 51.946 52.037 -0.064 0.000 0.821 90 A CB 0.515 19.469 19.000 -0.076 0.000 1.166 90 A HN 0.200 nan 8.150 nan 0.000 0.493 91 G N 2.428 111.201 108.800 -0.045 0.000 3.100 91 G HA2 0.244 4.204 3.960 -0.000 0.000 0.246 91 G HA3 0.244 4.204 3.960 -0.000 0.000 0.246 91 G C 0.130 175.008 174.900 -0.037 0.000 0.898 91 G CA 0.023 45.101 45.100 -0.036 0.000 1.934 91 G HN 0.512 nan 8.290 nan 0.000 0.600 92 K N 0.308 120.682 120.400 -0.044 0.000 2.203 92 K HA 0.462 4.782 4.320 -0.000 0.000 0.251 92 K C -0.157 176.422 176.600 -0.035 0.000 0.944 92 K CA -0.708 55.553 56.287 -0.043 0.000 0.829 92 K CB 1.878 34.343 32.500 -0.057 0.000 1.125 92 K HN 0.019 nan 8.250 nan 0.000 0.430 93 S N 0.575 116.261 115.700 -0.023 0.000 2.603 93 S HA 0.419 4.889 4.470 -0.000 0.000 0.268 93 S C -0.076 174.516 174.600 -0.014 0.000 1.317 93 S CA -0.676 57.519 58.200 -0.009 0.000 1.012 93 S CB 0.724 63.926 63.200 0.004 0.000 0.926 93 S HN 0.330 nan 8.310 nan 0.000 0.539 94 V N 2.405 122.322 119.914 0.004 0.000 2.841 94 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 94 V C -0.797 175.331 176.094 0.058 0.000 1.090 94 V CA -0.586 61.715 62.300 0.002 0.000 0.930 94 V CB 1.759 33.565 31.823 -0.029 0.000 1.014 94 V HN 0.738 nan 8.190 nan 0.000 0.425 95 I N 3.639 124.240 120.570 0.052 0.000 2.439 95 I HA 0.516 4.686 4.170 -0.000 0.000 0.285 95 I C -0.848 175.298 176.117 0.049 0.000 1.021 95 I CA -0.722 60.649 61.300 0.119 0.000 1.091 95 I CB 2.028 40.114 38.000 0.142 0.000 1.242 95 I HN 0.318 nan 8.210 nan 0.000 0.439 96 V N 5.823 125.807 119.914 0.118 0.000 2.483 96 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 96 V C 0.335 176.464 176.094 0.058 0.000 1.035 96 V CA -0.793 61.508 62.300 0.001 0.000 0.896 96 V CB 1.692 33.542 31.823 0.045 0.000 0.986 96 V HN 0.661 nan 8.190 nan 0.000 0.447 97 E N 2.144 122.296 120.200 -0.081 0.000 2.369 97 E HA 0.178 4.527 4.350 -0.000 0.000 0.255 97 E C 0.060 176.791 176.600 0.219 0.000 1.172 97 E CA -0.612 55.862 56.400 0.122 0.000 0.932 97 E CB 0.809 30.599 29.700 0.151 0.000 1.040 97 E HN 0.605 nan 8.360 nan 0.000 0.454 98 K N 2.108 122.647 120.400 0.232 0.000 2.451 98 K HA 0.110 4.430 4.320 -0.000 0.000 0.280 98 K C -2.457 174.313 176.600 0.283 0.000 1.020 98 K CA -1.078 55.320 56.287 0.185 0.000 1.008 98 K CB 0.304 32.819 32.500 0.025 0.000 0.917 98 K HN 0.053 nan 8.250 nan 0.000 0.478 99 P HA 0.114 nan 4.420 nan 0.000 0.284 99 P C -0.149 177.373 177.300 0.371 0.000 1.258 99 P CA -0.688 62.563 63.100 0.250 0.000 0.824 99 P CB 0.455 32.288 31.700 0.223 0.000 1.038 100 F N 1.143 121.174 119.950 0.135 0.000 2.102 100 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 100 F C 0.564 176.462 175.800 0.163 0.000 1.105 100 F CA 1.373 59.442 58.000 0.115 0.000 1.239 100 F CB -0.098 38.949 39.000 0.078 0.000 0.991 100 F HN 0.238 nan 8.300 nan 0.000 0.474 101 C N -0.156 119.233 119.300 0.148 0.000 3.318 101 C HA 0.260 4.720 4.460 -0.000 0.000 0.329 101 C C 0.764 175.833 174.990 0.130 0.000 1.449 101 C CA -0.112 58.950 59.018 0.074 0.000 1.397 101 C CB 1.210 28.980 27.740 0.050 0.000 1.810 101 C HN 0.518 nan 8.230 nan 0.000 0.449 102 D N 0.042 120.502 120.400 0.099 0.000 2.346 102 D HA 0.086 4.726 4.640 -0.000 0.000 0.206 102 D C 0.451 176.763 176.300 0.020 0.000 1.001 102 D CA 0.748 54.787 54.000 0.065 0.000 0.871 102 D CB -0.106 40.724 40.800 0.051 0.000 0.943 102 D HN 0.724 nan 8.370 nan 0.000 0.518 103 T N -3.168 111.377 114.554 -0.016 0.000 2.894 103 T HA 0.362 4.712 4.350 -0.000 0.000 0.309 103 T C 0.579 175.278 174.700 -0.001 0.000 1.208 103 T CA -0.890 61.167 62.100 -0.072 0.000 1.016 103 T CB 1.769 70.469 68.868 -0.280 0.000 1.192 103 T HN -0.103 nan 8.240 nan 0.000 0.491 104 L N 1.217 122.451 121.223 0.018 0.000 2.012 104 L HA 0.018 4.357 4.340 -0.000 0.000 0.210 104 L C 2.372 179.289 176.870 0.078 0.000 1.073 104 L CA 2.132 57.016 54.840 0.073 0.000 0.748 104 L CB -0.995 41.098 42.059 0.057 0.000 0.891 104 L HN 0.835 nan 8.230 nan 0.000 0.431 105 E N -0.878 119.320 120.200 -0.003 0.000 2.085 105 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 105 E C 2.247 178.901 176.600 0.089 0.000 0.994 105 E CA 1.547 57.953 56.400 0.010 0.000 0.801 105 E CB -0.457 29.196 29.700 -0.078 0.000 0.743 105 E HN 0.557 nan 8.360 nan 0.000 0.453 106 H N -0.425 118.596 119.070 -0.083 0.000 2.421 106 H HA 0.076 4.632 4.556 -0.000 0.000 0.298 106 H C 1.837 177.190 175.328 0.042 0.000 1.087 106 H CA 1.237 57.186 56.048 -0.166 0.000 1.330 106 H CB -0.480 28.930 29.762 -0.587 0.000 1.388 106 H HN 0.224 nan 8.280 nan 0.000 0.526 107 A N 0.819 123.789 122.820 0.250 0.000 1.929 107 A HA -0.123 4.196 4.320 -0.000 0.000 0.216 107 A C 2.276 180.149 177.584 0.482 0.000 1.176 107 A CA 1.285 53.563 52.037 0.402 0.000 0.628 107 A CB -0.193 19.121 19.000 0.524 0.000 0.816 107 A HN 0.443 nan 8.150 nan 0.000 0.444 108 E N -0.431 119.978 120.200 0.349 0.000 2.077 108 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 108 E C 2.042 178.820 176.600 0.297 0.000 0.989 108 E CA 1.254 57.846 56.400 0.319 0.000 0.800 108 E CB -0.144 29.671 29.700 0.192 0.000 0.746 108 E HN 0.836 nan 8.360 nan 0.000 0.452 109 E N 0.813 121.159 120.200 0.244 0.000 2.031 109 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 109 E C 2.098 178.806 176.600 0.180 0.000 0.994 109 E CA 0.734 57.255 56.400 0.202 0.000 0.800 109 E CB 0.033 29.863 29.700 0.217 0.000 0.752 109 E HN 0.051 nan 8.360 nan 0.000 0.447 110 L N 0.352 121.669 121.223 0.157 0.000 2.021 110 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 110 L C 2.337 179.228 176.870 0.035 0.000 1.074 110 L CA 1.755 56.609 54.840 0.024 0.000 0.760 110 L CB -0.950 41.026 42.059 -0.139 0.000 0.889 110 L HN 0.242 nan 8.230 nan 0.000 0.433 111 F N -0.772 119.303 119.950 0.209 0.000 2.161 111 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 111 F C 2.414 178.271 175.800 0.095 0.000 1.089 111 F CA 1.267 59.359 58.000 0.154 0.000 1.282 111 F CB -1.015 38.066 39.000 0.134 0.000 1.010 111 F HN 0.098 nan 8.300 nan 0.000 0.485 112 A N -0.154 122.825 122.820 0.265 0.000 1.930 112 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 112 A C 2.264 179.913 177.584 0.108 0.000 1.175 112 A CA 1.263 53.397 52.037 0.162 0.000 0.627 112 A CB -0.984 18.096 19.000 0.134 0.000 0.815 112 A HN 0.386 nan 8.150 nan 0.000 0.443 113 L N -0.835 120.441 121.223 0.088 0.000 2.056 113 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 113 L C 2.852 179.745 176.870 0.038 0.000 1.078 113 L CA 1.093 55.958 54.840 0.042 0.000 0.749 113 L CB -0.761 41.303 42.059 0.008 0.000 0.901 113 L HN 0.494 nan 8.230 nan 0.000 0.433 114 G N -1.106 107.725 108.800 0.052 0.000 2.418 114 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 114 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 114 G C 1.491 176.433 174.900 0.069 0.000 1.158 114 G CA 0.642 45.773 45.100 0.052 0.000 0.771 114 G HN 0.360 nan 8.290 nan 0.000 0.545 115 Q N 0.467 120.327 119.800 0.100 0.000 2.079 115 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 115 Q C 2.549 178.579 176.000 0.050 0.000 0.974 115 Q CA 1.763 57.614 55.803 0.081 0.000 0.840 115 Q CB -0.131 28.663 28.738 0.093 0.000 0.898 115 Q HN 0.818 nan 8.270 nan 0.000 0.430 116 E N -0.666 119.561 120.200 0.046 0.000 2.216 116 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 116 E C 1.539 178.150 176.600 0.018 0.000 0.988 116 E CA 0.584 57.002 56.400 0.030 0.000 0.834 116 E CB 0.040 29.758 29.700 0.029 0.000 0.772 116 E HN 0.020 nan 8.360 nan 0.000 0.479 117 K N 0.301 120.710 120.400 0.016 0.000 2.459 117 K HA 0.065 4.385 4.320 -0.000 0.000 0.193 117 K C 1.035 177.637 176.600 0.003 0.000 1.030 117 K CA 0.779 57.068 56.287 0.003 0.000 1.026 117 K CB 0.462 32.958 32.500 -0.006 0.000 0.809 117 K HN 0.396 nan 8.250 nan 0.000 0.504 118 G N 1.621 110.429 108.800 0.012 0.000 2.182 118 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 118 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 118 G C 0.164 175.068 174.900 0.008 0.000 1.042 118 G CA 0.482 45.588 45.100 0.010 0.000 0.775 118 G HN 0.227 nan 8.290 nan 0.000 0.501 119 V N -3.664 116.259 119.914 0.015 0.000 3.113 119 V HA 0.924 5.044 4.120 -0.000 0.000 0.316 119 V C 0.516 176.629 176.094 0.031 0.000 1.125 119 V CA -1.275 61.032 62.300 0.012 0.000 1.026 119 V CB 2.155 33.978 31.823 -0.001 0.000 1.080 119 V HN 0.558 nan 8.190 nan 0.000 0.444 120 V N 1.507 121.438 119.914 0.029 0.000 2.539 120 V HA 0.707 4.827 4.120 -0.000 0.000 0.292 120 V C 0.144 176.270 176.094 0.053 0.000 1.045 120 V CA -0.086 62.245 62.300 0.052 0.000 0.945 120 V CB 1.302 33.148 31.823 0.037 0.000 0.993 120 V HN 0.829 nan 8.190 nan 0.000 0.464 124 Y N 2.131 122.403 120.300 -0.046 0.000 2.486 124 Y HA 0.308 4.858 4.550 -0.000 0.000 0.348 124 Y C 0.072 175.807 175.900 -0.274 0.000 1.000 124 Y CA 0.445 58.357 58.100 -0.313 0.000 1.253 124 Y CB 0.805 39.134 38.460 -0.217 0.000 1.140 124 Y HN 0.092 nan 8.280 nan 0.000 0.526 125 Q N 6.257 125.660 119.800 -0.662 0.000 2.943 125 Q HA 0.094 4.434 4.340 -0.000 0.000 0.327 125 Q C 0.658 176.304 176.000 -0.589 0.000 0.937 125 Q CA -0.285 55.246 55.803 -0.452 0.000 0.914 125 Q CB 0.269 28.894 28.738 -0.189 0.000 1.339 125 Q HN 0.892 nan 8.270 nan 0.000 0.417 126 N N 0.307 118.382 118.700 -1.042 0.000 2.309 126 N HA -0.168 4.572 4.740 -0.000 0.000 0.182 126 N C 0.943 176.200 175.510 -0.421 0.000 1.018 126 N CA 0.659 53.242 53.050 -0.778 0.000 0.876 126 N CB 0.065 37.816 38.487 -1.225 0.000 0.972 126 N HN 0.230 nan 8.380 nan 0.000 0.434 127 R N 0.367 120.587 120.500 -0.466 0.000 2.346 127 R HA 0.173 4.513 4.340 -0.000 0.000 0.199 127 R C 1.269 177.364 176.300 -0.342 0.000 1.015 127 R CA 0.005 55.942 56.100 -0.271 0.000 1.058 127 R CB 0.044 30.162 30.300 -0.303 0.000 0.921 127 R HN 0.224 nan 8.270 nan 0.000 0.475 128 R N -0.311 119.879 120.500 -0.516 0.000 2.307 128 R HA -0.008 4.332 4.340 -0.000 0.000 0.199 128 R C 0.192 176.062 176.300 -0.716 0.000 1.000 128 R CA 0.776 56.389 56.100 -0.813 0.000 1.023 128 R CB 0.250 29.981 30.300 -0.948 0.000 0.908 128 R HN 0.171 nan 8.270 nan 0.000 0.473 129 F N 0.201 120.231 119.950 0.134 0.000 2.764 129 F HA 0.264 4.791 4.527 -0.000 0.000 0.310 129 F C 0.074 176.021 175.800 0.245 0.000 1.124 129 F CA -1.303 56.833 58.000 0.228 0.000 1.252 129 F CB 0.286 39.425 39.000 0.231 0.000 1.010 129 F HN -0.298 nan 8.300 nan 0.000 0.518 130 D N 0.410 121.026 120.400 0.360 0.000 2.389 130 D HA 0.142 4.782 4.640 -0.000 0.000 0.247 130 D C 1.516 177.972 176.300 0.259 0.000 1.128 130 D CA 0.430 54.610 54.000 0.300 0.000 0.884 130 D CB 1.804 42.782 40.800 0.296 0.000 1.194 130 D HN 0.340 nan 8.370 nan 0.000 0.441 131 G N 2.998 111.897 108.800 0.165 0.000 2.491 131 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.218 131 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.218 131 G C 1.121 176.112 174.900 0.152 0.000 1.180 131 G CA 1.238 46.419 45.100 0.135 0.000 0.774 131 G HN 0.594 nan 8.290 nan 0.000 0.562 132 D N 0.108 120.636 120.400 0.212 0.000 2.116 132 D HA -0.261 4.379 4.640 -0.000 0.000 0.193 132 D C 2.136 178.527 176.300 0.151 0.000 0.998 132 D CA 1.530 55.696 54.000 0.276 0.000 0.836 132 D CB -1.057 39.990 40.800 0.412 0.000 0.951 132 D HN 0.415 nan 8.370 nan 0.000 0.449 133 Y N 1.488 121.848 120.300 0.101 0.000 2.114 133 Y HA -0.175 4.375 4.550 -0.000 0.000 0.282 133 Y C 2.345 178.083 175.900 -0.270 0.000 1.165 133 Y CA 1.531 59.507 58.100 -0.205 0.000 1.148 133 Y CB -0.553 37.929 38.460 0.037 0.000 0.972 133 Y HN -0.045 nan 8.280 nan 0.000 0.504 134 L N 0.097 121.194 121.223 -0.209 0.000 2.131 134 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 134 L C 1.914 178.593 176.870 -0.318 0.000 1.092 134 L CA 0.432 55.105 54.840 -0.279 0.000 0.759 134 L CB -1.173 40.878 42.059 -0.013 0.000 0.903 134 L HN 0.312 nan 8.230 nan 0.000 0.435 138 Q N 1.140 120.687 119.800 -0.421 0.000 2.046 138 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 138 Q C 1.590 177.401 176.000 -0.315 0.000 0.975 138 Q CA 2.038 57.654 55.803 -0.312 0.000 0.836 138 Q CB 0.160 28.747 28.738 -0.251 0.000 0.896 138 Q HN 0.239 nan 8.270 nan 0.000 0.428 139 V N 0.296 119.965 119.914 -0.407 0.000 2.332 139 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 139 V C 2.350 178.285 176.094 -0.264 0.000 1.055 139 V CA 1.501 63.604 62.300 -0.328 0.000 1.038 139 V CB -0.418 31.028 31.823 -0.628 0.000 0.651 139 V HN 0.261 nan 8.190 nan 0.000 0.450 140 V N -0.131 119.605 119.914 -0.296 0.000 2.295 140 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 140 V C 2.376 178.331 176.094 -0.232 0.000 1.049 140 V CA 2.139 64.309 62.300 -0.216 0.000 1.024 140 V CB -0.651 31.033 31.823 -0.231 0.000 0.648 140 V HN 0.611 nan 8.190 nan 0.000 0.447 141 E N -0.410 119.630 120.200 -0.267 0.000 2.204 141 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 141 E C 2.187 178.623 176.600 -0.274 0.000 0.989 141 E CA 0.881 57.134 56.400 -0.246 0.000 0.824 141 E CB -0.094 29.467 29.700 -0.231 0.000 0.756 141 E HN 0.661 nan 8.360 nan 0.000 0.477 142 Q N -0.715 118.875 119.800 -0.350 0.000 2.451 142 Q HA 0.031 4.371 4.340 -0.000 0.000 0.206 142 Q C 1.106 176.727 176.000 -0.632 0.000 0.947 142 Q CA 0.479 55.970 55.803 -0.520 0.000 0.937 142 Q CB 0.672 29.005 28.738 -0.676 0.000 1.025 142 Q HN 0.407 nan 8.270 nan 0.000 0.511 143 G N 0.465 109.004 108.800 -0.434 0.000 2.155 143 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 143 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 143 G C 0.393 175.108 174.900 -0.307 0.000 0.983 143 G CA 0.403 45.310 45.100 -0.322 0.000 0.676 143 G HN 0.336 nan 8.290 nan 0.000 0.528 144 F N 0.356 120.125 119.950 -0.303 0.000 2.120 144 F HA 0.006 4.533 4.527 -0.000 0.000 0.300 144 F C 2.715 178.346 175.800 -0.282 0.000 1.095 144 F CA 1.871 59.557 58.000 -0.523 0.000 1.249 144 F CB -0.465 38.055 39.000 -0.800 0.000 0.995 144 F HN 0.307 nan 8.300 nan 0.000 0.480 145 L N -1.079 120.177 121.223 0.056 0.000 2.599 145 L HA 0.254 4.594 4.340 -0.000 0.000 0.230 145 L C 1.674 178.593 176.870 0.082 0.000 1.141 145 L CA 0.318 55.224 54.840 0.109 0.000 0.877 145 L CB -1.385 40.749 42.059 0.125 0.000 1.009 145 L HN 0.340 nan 8.230 nan 0.000 0.447 146 G N 0.772 109.590 108.800 0.030 0.000 2.547 146 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.271 146 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.271 146 G C -0.073 174.842 174.900 0.026 0.000 1.209 146 G CA -0.427 44.685 45.100 0.021 0.000 0.959 146 G HN 0.262 nan 8.290 nan 0.000 0.563 147 E N 1.510 121.729 120.200 0.031 0.000 2.238 147 E HA 0.189 4.538 4.350 -0.000 0.000 0.264 147 E C 0.827 177.452 176.600 0.041 0.000 1.136 147 E CA -0.034 56.384 56.400 0.029 0.000 0.929 147 E CB 0.170 29.886 29.700 0.026 0.000 1.010 147 E HN 0.358 nan 8.360 nan 0.000 0.440 148 I N 3.600 124.192 120.570 0.037 0.000 2.533 148 I HA -0.094 4.076 4.170 -0.000 0.000 0.284 148 I C 1.368 177.477 176.117 -0.014 0.000 1.109 148 I CA 0.255 61.574 61.300 0.032 0.000 1.412 148 I CB 0.043 38.067 38.000 0.040 0.000 1.396 148 I HN 0.442 nan 8.210 nan 0.000 0.543 149 N N 4.004 122.717 118.700 0.020 0.000 2.227 149 N HA 0.099 4.838 4.740 -0.000 0.000 0.196 149 N C 0.022 175.529 175.510 -0.005 0.000 1.142 149 N CA -0.197 52.858 53.050 0.008 0.000 0.887 149 N CB 0.879 39.392 38.487 0.044 0.000 1.022 149 N HN 0.698 nan 8.380 nan 0.000 0.500 150 E N -0.409 119.801 120.200 0.016 0.000 2.400 150 E HA 0.418 4.768 4.350 -0.000 0.000 0.285 150 E C -2.081 174.539 176.600 0.034 0.000 1.005 150 E CA -0.768 55.642 56.400 0.016 0.000 0.816 150 E CB 2.052 31.804 29.700 0.087 0.000 1.220 150 E HN -0.088 nan 8.360 nan 0.000 0.426 151 V N 2.979 122.904 119.914 0.019 0.000 2.623 151 V HA 0.427 4.546 4.120 -0.000 0.000 0.304 151 V C -0.792 175.370 176.094 0.114 0.000 1.054 151 V CA -0.699 61.661 62.300 0.099 0.000 0.882 151 V CB 1.847 33.767 31.823 0.161 0.000 1.002 151 V HN 0.677 nan 8.190 nan 0.000 0.424 152 E N 2.067 122.349 120.200 0.136 0.000 2.199 152 E HA 0.639 4.989 4.350 -0.000 0.000 0.265 152 E C -1.095 175.564 176.600 0.099 0.000 0.882 152 E CA -0.336 56.129 56.400 0.108 0.000 0.759 152 E CB 1.964 31.730 29.700 0.109 0.000 1.148 152 E HN 0.720 nan 8.360 nan 0.000 0.412 153 T N 3.349 117.923 114.554 0.032 0.000 2.879 153 T HA 0.435 4.785 4.350 -0.000 0.000 0.290 153 T C -1.437 173.176 174.700 -0.145 0.000 0.993 153 T CA -0.543 61.442 62.100 -0.191 0.000 0.975 153 T CB 0.617 69.399 68.868 -0.143 0.000 0.981 153 T HN 0.489 nan 8.240 nan 0.000 0.439 154 H N 2.735 121.547 119.070 -0.430 0.000 2.737 154 H HA 0.777 5.333 4.556 -0.000 0.000 0.358 154 H C -0.305 174.808 175.328 -0.358 0.000 1.187 154 H CA -1.049 54.764 56.048 -0.392 0.000 1.221 154 H CB 1.571 31.089 29.762 -0.408 0.000 1.799 154 H HN 0.557 nan 8.280 nan 0.000 0.568 155 I N 2.260 122.684 120.570 -0.243 0.000 2.602 155 I HA 0.119 4.289 4.170 -0.000 0.000 0.274 155 I C -1.308 174.506 176.117 -0.505 0.000 1.191 155 I CA -0.329 60.770 61.300 -0.334 0.000 1.068 155 I CB 0.900 38.760 38.000 -0.234 0.000 1.274 155 I HN 0.456 nan 8.210 nan 0.000 0.485 156 D N 4.288 124.377 120.400 -0.518 0.000 2.525 156 D HA 0.688 5.328 4.640 -0.000 0.000 0.249 156 D C -1.187 174.705 176.300 -0.679 0.000 1.072 156 D CA -0.263 53.453 54.000 -0.473 0.000 1.067 156 D CB 2.578 43.316 40.800 -0.103 0.000 1.282 156 D HN 0.145 nan 8.370 nan 0.000 0.587 157 Y N -1.063 119.199 120.300 -0.063 0.000 2.689 157 Y HA 0.273 4.823 4.550 -0.000 0.000 0.333 157 Y C -1.165 174.817 175.900 0.136 0.000 1.208 157 Y CA -1.105 57.007 58.100 0.020 0.000 1.055 157 Y CB 1.301 39.738 38.460 -0.039 0.000 1.304 157 Y HN 0.244 nan 8.280 nan 0.000 0.455 158 Y N 2.090 122.539 120.300 0.248 0.000 2.863 158 Y HA 0.558 5.108 4.550 -0.000 0.000 0.348 158 Y C -0.586 175.417 175.900 0.173 0.000 1.028 158 Y CA -1.048 57.159 58.100 0.178 0.000 1.213 158 Y CB 0.362 38.898 38.460 0.127 0.000 1.120 158 Y HN 0.538 nan 8.280 nan 0.000 0.598 159 R N 4.853 125.292 120.500 -0.102 0.000 2.782 159 R HA 0.251 4.591 4.340 -0.000 0.000 0.293 159 R C -2.837 173.378 176.300 -0.141 0.000 1.333 159 R CA -1.703 54.338 56.100 -0.098 0.000 1.479 159 R CB 0.497 30.827 30.300 0.049 0.000 1.306 159 R HN 0.360 nan 8.270 nan 0.000 0.654 160 P HA -0.020 nan 4.420 nan 0.000 0.268 160 P C 0.737 177.969 177.300 -0.114 0.000 1.204 160 P CA 1.065 64.048 63.100 -0.195 0.000 0.768 160 P CB 1.200 32.738 31.700 -0.270 0.000 0.842 161 G N 2.718 111.478 108.800 -0.066 0.000 2.176 161 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.253 161 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.253 161 G C 1.125 175.990 174.900 -0.058 0.000 0.979 161 G CA 0.575 45.644 45.100 -0.052 0.000 0.641 161 G HN 0.629 nan 8.290 nan 0.000 0.530 162 S N -0.507 115.147 115.700 -0.077 0.000 2.377 162 S HA 0.299 4.769 4.470 -0.000 0.000 0.223 162 S C 1.121 175.656 174.600 -0.108 0.000 1.030 162 S CA 0.901 59.049 58.200 -0.087 0.000 0.970 162 S CB 0.109 63.253 63.200 -0.092 0.000 0.830 162 S HN 0.594 nan 8.310 nan 0.000 0.473 163 I N 2.890 123.370 120.570 -0.151 0.000 2.306 163 I HA 0.304 4.474 4.170 -0.000 0.000 0.288 163 I C 0.695 176.768 176.117 -0.074 0.000 1.036 163 I CA -0.192 61.025 61.300 -0.138 0.000 1.221 163 I CB 1.469 39.330 38.000 -0.232 0.000 1.385 163 I HN 0.402 nan 8.210 nan 0.000 0.472 164 T N -0.206 114.319 114.554 -0.049 0.000 3.046 164 T HA 0.198 4.548 4.350 -0.000 0.000 0.270 164 T C 0.445 175.132 174.700 -0.021 0.000 0.920 164 T CA -0.338 61.745 62.100 -0.029 0.000 0.874 164 T CB 0.231 69.084 68.868 -0.026 0.000 1.214 164 T HN 0.250 nan 8.240 nan 0.000 0.536 165 E N 3.400 123.585 120.200 -0.024 0.000 2.354 165 E HA 0.311 4.660 4.350 -0.000 0.000 0.269 165 E C 0.169 176.759 176.600 -0.017 0.000 1.036 165 E CA -0.345 56.043 56.400 -0.020 0.000 0.876 165 E CB 0.609 30.295 29.700 -0.023 0.000 1.009 165 E HN 0.431 nan 8.360 nan 0.000 0.416 166 Q N 1.170 120.959 119.800 -0.018 0.000 2.306 166 Q HA 0.697 5.037 4.340 -0.000 0.000 0.241 166 Q C 0.241 176.220 176.000 -0.034 0.000 0.948 166 Q CA -0.839 54.952 55.803 -0.020 0.000 0.886 166 Q CB 1.572 30.299 28.738 -0.018 0.000 1.227 166 Q HN 0.557 nan 8.270 nan 0.000 0.457 167 G N 1.012 109.783 108.800 -0.048 0.000 2.495 167 G HA2 0.445 4.405 3.960 -0.000 0.000 0.294 167 G HA3 0.445 4.405 3.960 -0.000 0.000 0.294 167 G C -2.931 171.896 174.900 -0.121 0.000 1.397 167 G CA -0.946 44.109 45.100 -0.075 0.000 0.790 167 G HN 0.562 nan 8.290 nan 0.000 0.486 168 P HA 0.149 nan 4.420 nan 0.000 0.271 168 P C 0.910 177.988 177.300 -0.371 0.000 1.218 168 P CA -0.277 62.672 63.100 -0.252 0.000 0.780 168 P CB 1.385 32.948 31.700 -0.229 0.000 0.901 169 K N 1.517 121.554 120.400 -0.606 0.000 2.242 169 K HA -0.262 4.058 4.320 -0.000 0.000 0.206 169 K C 1.102 177.206 176.600 -0.826 0.000 1.045 169 K CA 1.796 57.522 56.287 -0.936 0.000 0.930 169 K CB -0.530 30.906 32.500 -1.773 0.000 0.726 169 K HN 0.243 nan 8.250 nan 0.000 0.462 170 E N 1.185 120.913 120.200 -0.788 0.000 2.209 170 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 170 E C 1.001 177.477 176.600 -0.207 0.000 0.993 170 E CA 1.242 57.285 56.400 -0.596 0.000 0.819 170 E CB -0.117 29.369 29.700 -0.357 0.000 0.745 170 E HN 0.482 nan 8.360 nan 0.000 0.477 171 N N 0.089 118.700 118.700 -0.148 0.000 2.268 171 N HA 0.093 4.833 4.740 -0.000 0.000 0.204 171 N C 0.508 176.045 175.510 0.044 0.000 1.124 171 N CA 0.419 53.452 53.050 -0.028 0.000 0.838 171 N CB 0.756 39.220 38.487 -0.039 0.000 0.994 171 N HN 0.047 nan 8.380 nan 0.000 0.489 172 G N -0.200 108.648 108.800 0.081 0.000 2.547 172 G HA2 0.230 4.190 3.960 -0.000 0.000 0.291 172 G HA3 0.230 4.190 3.960 -0.000 0.000 0.291 172 G C 0.703 175.793 174.900 0.316 0.000 1.211 172 G CA -0.345 44.880 45.100 0.208 0.000 0.950 172 G HN 0.008 nan 8.290 nan 0.000 0.504 173 S N -0.644 115.304 115.700 0.412 0.000 2.406 173 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 173 S C 1.836 176.788 174.600 0.588 0.000 1.020 173 S CA 0.690 59.213 58.200 0.538 0.000 0.965 173 S CB -0.320 63.270 63.200 0.651 0.000 0.798 173 S HN 0.487 nan 8.310 nan 0.000 0.488 174 F N 1.422 121.536 119.950 0.273 0.000 2.102 174 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 174 F C 1.881 177.632 175.800 -0.083 0.000 1.105 174 F CA 0.996 58.820 58.000 -0.294 0.000 1.239 174 F CB -0.705 38.152 39.000 -0.239 0.000 0.991 174 F HN 0.169 nan 8.300 nan 0.000 0.474 175 Y N -0.002 120.291 120.300 -0.011 0.000 2.242 175 Y HA 0.002 4.552 4.550 -0.000 0.000 0.291 175 Y C 2.709 178.559 175.900 -0.083 0.000 1.137 175 Y CA 1.543 59.568 58.100 -0.124 0.000 1.181 175 Y CB -1.052 37.393 38.460 -0.025 0.000 0.989 175 Y HN 0.086 nan 8.280 nan 0.000 0.527 176 G N -1.053 107.864 108.800 0.196 0.000 2.403 176 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.216 176 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.216 176 G C 1.417 176.436 174.900 0.199 0.000 1.154 176 G CA 1.004 46.214 45.100 0.183 0.000 0.784 176 G HN 0.369 nan 8.290 nan 0.000 0.538 177 L N -0.515 120.853 121.223 0.241 0.000 2.624 177 L HA 0.280 4.620 4.340 -0.000 0.000 0.222 177 L C 2.956 179.940 176.870 0.190 0.000 1.046 177 L CA 0.550 55.575 54.840 0.307 0.000 0.872 177 L CB -0.349 41.952 42.059 0.403 0.000 1.190 177 L HN 0.210 nan 8.230 nan 0.000 0.487 178 G N 1.260 110.055 108.800 -0.009 0.000 2.476 178 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 178 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 178 G C 1.542 176.236 174.900 -0.344 0.000 1.164 178 G CA 1.143 46.048 45.100 -0.326 0.000 0.768 178 G HN 0.327 nan 8.290 nan 0.000 0.560 179 I N -0.460 119.830 120.570 -0.466 0.000 2.264 179 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 179 I C 2.557 178.491 176.117 -0.304 0.000 1.111 179 I CA 1.427 62.468 61.300 -0.432 0.000 1.382 179 I CB -0.137 37.571 38.000 -0.487 0.000 1.060 179 I HN 0.204 nan 8.210 nan 0.000 0.418 180 H N 1.092 120.071 119.070 -0.152 0.000 2.326 180 H HA 0.036 4.592 4.556 -0.000 0.000 0.301 180 H C 1.321 176.576 175.328 -0.122 0.000 1.081 180 H CA 0.784 56.743 56.048 -0.149 0.000 1.334 180 H CB -0.407 29.278 29.762 -0.128 0.000 1.385 180 H HN 0.267 nan 8.280 nan 0.000 0.504 187 A N 0.656 123.477 122.820 0.002 0.000 2.067 187 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 187 A C 1.965 179.493 177.584 -0.093 0.000 1.158 187 A CA 1.480 53.490 52.037 -0.045 0.000 0.661 187 A CB -0.125 18.837 19.000 -0.063 0.000 0.801 187 A HN 0.344 nan 8.150 nan 0.000 0.452 188 L N -2.588 118.547 121.223 -0.148 0.000 2.200 188 L HA 0.306 4.645 4.340 -0.000 0.000 0.200 188 L C 1.475 177.996 176.870 -0.581 0.000 1.072 188 L CA 1.683 56.275 54.840 -0.413 0.000 0.787 188 L CB -0.364 41.342 42.059 -0.588 0.000 0.957 188 L HN 0.326 nan 8.230 nan 0.000 0.459 189 F N -0.280 119.593 119.950 -0.127 0.000 2.721 189 F HA 0.551 5.078 4.527 -0.000 0.000 0.301 189 F C 1.441 177.126 175.800 -0.191 0.000 1.096 189 F CA 0.261 58.080 58.000 -0.302 0.000 1.308 189 F CB -0.448 38.145 39.000 -0.679 0.000 1.086 189 F HN 0.163 nan 8.300 nan 0.000 0.587 190 G N 0.948 109.816 108.800 0.113 0.000 2.660 190 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.215 190 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.215 190 G C -0.395 174.692 174.900 0.312 0.000 1.345 190 G CA -0.823 44.374 45.100 0.162 0.000 0.877 190 G HN 0.325 nan 8.290 nan 0.000 0.549 191 R N 1.463 122.095 120.500 0.221 0.000 2.316 191 R HA 0.419 4.759 4.340 -0.000 0.000 0.314 191 R C -1.566 174.833 176.300 0.164 0.000 1.069 191 R CA -0.764 55.434 56.100 0.164 0.000 0.959 191 R CB 0.465 30.814 30.300 0.082 0.000 0.987 191 R HN 0.500 nan 8.270 nan 0.000 0.446 192 P HA 0.070 nan 4.420 nan 0.000 0.276 192 P C -0.670 176.495 177.300 -0.226 0.000 1.252 192 P CA -0.283 62.517 63.100 -0.499 0.000 0.802 192 P CB 0.886 32.113 31.700 -0.788 0.000 1.035 193 D N -0.310 119.958 120.400 -0.220 0.000 2.305 193 D HA -0.033 4.607 4.640 -0.000 0.000 0.206 193 D C 0.402 176.603 176.300 -0.165 0.000 0.974 193 D CA 0.663 54.590 54.000 -0.122 0.000 0.871 193 D CB 0.565 41.329 40.800 -0.061 0.000 0.947 193 D HN 0.588 nan 8.370 nan 0.000 0.516 194 Q N -0.271 119.399 119.800 -0.217 0.000 2.527 194 Q HA 0.561 4.901 4.340 -0.000 0.000 0.280 194 Q C -1.847 174.028 176.000 -0.208 0.000 0.977 194 Q CA -0.976 54.652 55.803 -0.291 0.000 0.837 194 Q CB 2.245 30.683 28.738 -0.500 0.000 1.454 194 Q HN -0.115 nan 8.270 nan 0.000 0.387 195 V N 0.750 120.543 119.914 -0.202 0.000 2.823 195 V HA 0.666 4.786 4.120 -0.000 0.000 0.312 195 V C -0.615 175.239 176.094 -0.399 0.000 1.072 195 V CA -0.572 61.561 62.300 -0.278 0.000 0.937 195 V CB 2.175 33.781 31.823 -0.361 0.000 1.013 195 V HN 0.910 nan 8.190 nan 0.000 0.430 196 T N 3.049 117.350 114.554 -0.421 0.000 2.829 196 T HA 0.714 5.064 4.350 -0.000 0.000 0.280 196 T C -1.454 172.973 174.700 -0.455 0.000 0.999 196 T CA -0.150 61.770 62.100 -0.300 0.000 0.983 196 T CB 0.627 69.457 68.868 -0.062 0.000 0.968 196 T HN 0.462 nan 8.240 nan 0.000 0.446 197 Y N 1.546 121.792 120.300 -0.090 0.000 2.462 197 Y HA 0.554 5.104 4.550 -0.000 0.000 0.346 197 Y C -0.009 175.819 175.900 -0.121 0.000 0.976 197 Y CA -1.231 56.762 58.100 -0.178 0.000 1.044 197 Y CB 1.654 39.943 38.460 -0.284 0.000 1.230 197 Y HN 0.456 nan 8.280 nan 0.000 0.455 198 D N 3.078 123.511 120.400 0.054 0.000 2.364 198 D HA 0.315 4.954 4.640 -0.000 0.000 0.251 198 D C -1.570 174.801 176.300 0.118 0.000 1.282 198 D CA -0.118 53.939 54.000 0.095 0.000 0.927 198 D CB 0.374 41.264 40.800 0.150 0.000 1.267 198 D HN 0.374 nan 8.370 nan 0.000 0.531 199 I N 4.495 125.083 120.570 0.031 0.000 2.382 199 I HA 0.525 4.695 4.170 -0.000 0.000 0.286 199 I C 0.510 176.708 176.117 0.134 0.000 1.002 199 I CA -0.528 60.795 61.300 0.038 0.000 1.135 199 I CB 1.109 38.958 38.000 -0.252 0.000 1.288 199 I HN 0.448 nan 8.210 nan 0.000 0.448 200 R N 4.058 124.709 120.500 0.251 0.000 2.921 200 R HA 0.432 4.772 4.340 -0.000 0.000 0.268 200 R C -1.493 174.938 176.300 0.218 0.000 1.008 200 R CA -0.948 55.265 56.100 0.189 0.000 0.876 200 R CB 1.538 31.899 30.300 0.102 0.000 1.395 200 R HN 0.422 nan 8.270 nan 0.000 0.443 201 N N 0.874 119.653 118.700 0.133 0.000 2.483 201 N HA 0.076 4.816 4.740 -0.000 0.000 0.267 201 N C -0.826 174.714 175.510 0.050 0.000 0.998 201 N CA -0.417 52.702 53.050 0.115 0.000 0.918 201 N CB 1.237 39.774 38.487 0.083 0.000 1.215 201 N HN 0.669 nan 8.380 nan 0.000 0.500 202 N N 2.715 121.433 118.700 0.029 0.000 2.515 202 N HA -0.021 4.719 4.740 -0.000 0.000 0.191 202 N C 0.330 175.837 175.510 -0.006 0.000 1.182 202 N CA 0.572 53.598 53.050 -0.040 0.000 0.879 202 N CB 0.341 38.748 38.487 -0.133 0.000 0.984 202 N HN 0.637 nan 8.380 nan 0.000 0.453 203 E N -0.693 119.516 120.200 0.014 0.000 2.378 203 E HA 0.208 4.558 4.350 -0.000 0.000 0.200 203 E C -0.581 176.022 176.600 0.006 0.000 0.882 203 E CA 0.200 56.606 56.400 0.010 0.000 1.061 203 E CB 0.871 30.578 29.700 0.010 0.000 1.049 203 E HN 0.027 nan 8.360 nan 0.000 0.494 204 V N 1.949 121.868 119.914 0.008 0.000 2.326 204 V HA 0.085 4.205 4.120 -0.000 0.000 0.281 204 V C 0.956 177.057 176.094 0.013 0.000 1.015 204 V CA -0.082 62.222 62.300 0.007 0.000 0.823 204 V CB 1.313 33.137 31.823 0.002 0.000 1.009 204 V HN 0.169 nan 8.190 nan 0.000 0.436 205 S N 3.978 119.685 115.700 0.011 0.000 2.380 205 S HA -0.219 4.250 4.470 -0.000 0.000 0.229 205 S C 1.789 176.402 174.600 0.021 0.000 1.050 205 S CA 2.480 60.688 58.200 0.014 0.000 1.100 205 S CB 0.025 63.230 63.200 0.009 0.000 0.984 205 S HN 0.928 nan 8.310 nan 0.000 0.434 206 E N 1.079 121.288 120.200 0.015 0.000 2.494 206 E HA 0.296 4.646 4.350 -0.000 0.000 0.193 206 E C 0.586 177.194 176.600 0.013 0.000 1.074 206 E CA 0.379 56.787 56.400 0.014 0.000 0.867 206 E CB -0.402 29.302 29.700 0.006 0.000 0.924 206 E HN 0.511 nan 8.360 nan 0.000 0.502 207 A N 1.111 123.941 122.820 0.017 0.000 2.257 207 A HA 0.384 4.704 4.320 -0.000 0.000 0.289 207 A C 0.160 177.763 177.584 0.032 0.000 1.095 207 A CA -0.551 51.494 52.037 0.014 0.000 0.836 207 A CB 1.039 20.043 19.000 0.007 0.000 1.111 207 A HN 0.118 nan 8.150 nan 0.000 0.497 208 V N 1.551 121.480 119.914 0.025 0.000 2.872 208 V HA 0.071 4.191 4.120 -0.000 0.000 0.307 208 V C 0.294 176.448 176.094 0.101 0.000 1.072 208 V CA 0.095 62.424 62.300 0.048 0.000 1.148 208 V CB 0.504 32.340 31.823 0.021 0.000 0.954 208 V HN 1.004 nan 8.190 nan 0.000 0.490 209 D N 5.622 126.128 120.400 0.175 0.000 2.487 209 D HA -0.071 4.569 4.640 -0.000 0.000 0.243 209 D C 0.038 176.498 176.300 0.266 0.000 1.154 209 D CA -0.056 54.093 54.000 0.249 0.000 0.876 209 D CB 0.462 41.473 40.800 0.352 0.000 1.161 209 D HN 0.765 nan 8.370 nan 0.000 0.478 210 N N 2.317 121.174 118.700 0.262 0.000 2.238 210 N HA 0.033 4.773 4.740 -0.000 0.000 0.235 210 N C -1.150 174.640 175.510 0.468 0.000 1.209 210 N CA -0.600 52.615 53.050 0.275 0.000 0.879 210 N CB -0.011 38.500 38.487 0.041 0.000 1.136 210 N HN 0.638 nan 8.380 nan 0.000 0.517 211 Y N 0.718 121.175 120.300 0.262 0.000 2.521 211 Y HA 0.567 5.116 4.550 -0.000 0.000 0.332 211 Y C -2.152 173.862 175.900 0.189 0.000 1.121 211 Y CA -1.410 56.772 58.100 0.138 0.000 1.037 211 Y CB 1.196 39.707 38.460 0.085 0.000 1.330 211 Y HN 0.000 nan 8.280 nan 0.000 0.452 212 F N 2.815 122.387 119.950 -0.630 0.000 2.665 212 F HA 0.605 5.132 4.527 -0.000 0.000 0.308 212 F C -2.232 173.178 175.800 -0.650 0.000 1.112 212 F CA -0.895 56.842 58.000 -0.439 0.000 0.972 212 F CB 1.850 40.694 39.000 -0.260 0.000 1.295 212 F HN 0.365 nan 8.300 nan 0.000 0.440 213 D N 2.762 123.089 120.400 -0.121 0.000 2.386 213 D HA 0.507 5.146 4.640 -0.000 0.000 0.247 213 D C -1.791 174.494 176.300 -0.025 0.000 1.336 213 D CA -0.130 53.792 54.000 -0.130 0.000 0.976 213 D CB 2.093 42.870 40.800 -0.038 0.000 1.257 213 D HN 0.537 nan 8.370 nan 0.000 0.570 214 V N 3.227 123.138 119.914 -0.005 0.000 2.540 214 V HA 0.466 4.586 4.120 -0.000 0.000 0.302 214 V C -0.306 175.726 176.094 -0.104 0.000 1.035 214 V CA -0.878 61.362 62.300 -0.101 0.000 0.873 214 V CB 2.076 33.817 31.823 -0.137 0.000 0.992 214 V HN 0.373 nan 8.190 nan 0.000 0.428 215 D N 4.110 124.414 120.400 -0.160 0.000 2.192 215 D HA 0.559 5.199 4.640 -0.000 0.000 0.246 215 D C -0.570 175.608 176.300 -0.204 0.000 1.042 215 D CA -0.188 53.706 54.000 -0.176 0.000 0.847 215 D CB 2.339 43.036 40.800 -0.171 0.000 1.186 215 D HN 0.332 nan 8.370 nan 0.000 0.461 216 L N 2.862 123.949 121.223 -0.226 0.000 2.294 216 L HA 0.319 4.659 4.340 -0.000 0.000 0.283 216 L C -0.213 176.409 176.870 -0.413 0.000 1.015 216 L CA -0.715 53.968 54.840 -0.262 0.000 0.831 216 L CB 0.603 42.559 42.059 -0.171 0.000 1.217 216 L HN 0.225 nan 8.230 nan 0.000 0.420 217 H N 2.364 121.209 119.070 -0.375 0.000 2.548 217 H HA 0.346 4.902 4.556 0.000 0.000 0.331 217 H C -1.145 173.903 175.328 -0.468 0.000 1.093 217 H CA 0.257 56.124 56.048 -0.302 0.000 1.367 217 H CB 0.902 30.543 29.762 -0.202 0.000 1.455 217 H HN 0.290 nan 8.280 nan 0.000 0.519 218 Y N 2.236 122.539 120.300 0.005 0.000 2.686 218 Y HA 0.365 4.915 4.550 0.000 0.000 0.331 218 Y C 1.087 176.991 175.900 0.007 0.000 0.996 218 Y CA 0.098 58.192 58.100 -0.010 0.000 1.293 218 Y CB 0.924 39.343 38.460 -0.068 0.000 1.092 218 Y HN 1.088 nan 8.280 nan 0.000 0.524 219 G N 1.502 110.371 108.800 0.115 0.000 2.547 219 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.271 219 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.271 219 G C 0.967 175.916 174.900 0.082 0.000 1.209 219 G CA 0.448 45.597 45.100 0.082 0.000 0.959 219 G HN 0.928 nan 8.290 nan 0.000 0.563 220 S N -0.908 114.832 115.700 0.067 0.000 2.540 220 S HA 0.304 4.774 4.470 -0.000 0.000 0.222 220 S C 1.558 176.196 174.600 0.063 0.000 1.008 220 S CA 0.935 59.174 58.200 0.065 0.000 0.939 220 S CB 0.627 63.852 63.200 0.041 0.000 0.865 220 S HN 0.704 nan 8.310 nan 0.000 0.499 221 K N 0.031 120.464 120.400 0.055 0.000 2.242 221 K HA 0.361 4.681 4.320 -0.000 0.000 0.200 221 K C -0.154 176.459 176.600 0.021 0.000 1.050 221 K CA 0.210 56.518 56.287 0.036 0.000 0.981 221 K CB 0.127 32.643 32.500 0.027 0.000 0.795 221 K HN 0.289 nan 8.250 nan 0.000 0.477 222 L N 1.390 122.630 121.223 0.027 0.000 2.362 222 L HA 0.340 4.680 4.340 -0.000 0.000 0.271 222 L C -1.594 175.276 176.870 -0.000 0.000 1.002 222 L CA -0.444 54.382 54.840 -0.025 0.000 0.818 222 L CB 1.601 43.585 42.059 -0.125 0.000 1.298 222 L HN -0.003 nan 8.230 nan 0.000 0.420 223 K N 3.284 123.629 120.400 -0.093 0.000 2.542 223 K HA 0.726 5.046 4.320 -0.000 0.000 0.259 223 K C -2.188 174.334 176.600 -0.131 0.000 0.932 223 K CA -0.839 55.337 56.287 -0.186 0.000 0.820 223 K CB 2.123 34.349 32.500 -0.456 0.000 1.345 223 K HN 0.342 nan 8.250 nan 0.000 0.432 224 V N 2.905 122.776 119.914 -0.072 0.000 2.417 224 V HA 0.382 4.502 4.120 -0.000 0.000 0.291 224 V C -0.625 175.454 176.094 -0.024 0.000 1.024 224 V CA -0.671 61.627 62.300 -0.003 0.000 0.861 224 V CB 1.482 33.381 31.823 0.128 0.000 0.985 224 V HN 0.785 nan 8.190 nan 0.000 0.436 225 K N 4.737 125.132 120.400 -0.008 0.000 2.293 225 K HA 0.637 4.957 4.320 -0.000 0.000 0.267 225 K C -0.747 175.839 176.600 -0.023 0.000 1.010 225 K CA -0.499 55.768 56.287 -0.034 0.000 0.875 225 K CB 1.665 34.138 32.500 -0.045 0.000 1.106 225 K HN 0.624 nan 8.250 nan 0.000 0.450 226 V N 1.116 121.033 119.914 0.005 0.000 2.481 226 V HA 0.640 4.760 4.120 -0.000 0.000 0.286 226 V C -0.647 175.419 176.094 -0.047 0.000 1.042 226 V CA -0.669 61.660 62.300 0.049 0.000 0.928 226 V CB 1.246 33.195 31.823 0.210 0.000 0.986 226 V HN 0.850 nan 8.190 nan 0.000 0.462 227 K N 2.142 122.325 120.400 -0.362 0.000 2.546 227 K HA 0.744 5.064 4.320 -0.000 0.000 0.264 227 K C -1.293 174.622 176.600 -1.142 0.000 0.937 227 K CA -0.380 55.385 56.287 -0.870 0.000 0.833 227 K CB 2.652 34.465 32.500 -1.145 0.000 1.378 227 K HN 0.929 nan 8.250 nan 0.000 0.432 228 T N 1.986 115.650 114.554 -1.484 0.000 3.032 228 T HA 0.378 4.728 4.350 -0.000 0.000 0.312 228 T C -1.787 172.438 174.700 -0.792 0.000 1.078 228 T CA -0.818 60.640 62.100 -1.071 0.000 1.028 228 T CB 1.185 69.416 68.868 -1.061 0.000 1.091 228 T HN 0.560 nan 8.240 nan 0.000 0.457 229 N N 0.456 118.941 118.700 -0.358 0.000 2.287 229 N HA 0.270 5.010 4.740 -0.000 0.000 0.289 229 N C -0.298 175.249 175.510 0.061 0.000 1.066 229 N CA -0.495 52.579 53.050 0.040 0.000 0.841 229 N CB 1.509 40.112 38.487 0.194 0.000 1.599 229 N HN 0.654 nan 8.380 nan 0.000 0.476 230 H N 0.670 119.867 119.070 0.213 0.000 2.529 230 H HA 0.278 4.834 4.556 -0.000 0.000 0.277 230 H C -0.257 175.162 175.328 0.150 0.000 1.004 230 H CA 0.224 56.401 56.048 0.215 0.000 1.167 230 H CB 0.736 30.591 29.762 0.154 0.000 1.445 230 H HN 0.278 nan 8.280 nan 0.000 0.554 231 S N 1.220 117.073 115.700 0.256 0.000 2.204 231 S HA 0.242 4.712 4.470 -0.000 0.000 0.178 231 S C -0.245 174.562 174.600 0.344 0.000 1.493 231 S CA -0.338 58.006 58.200 0.240 0.000 1.266 231 S CB 0.941 64.246 63.200 0.176 0.000 1.232 231 S HN -0.062 nan 8.310 nan 0.000 0.406 232 V N 2.168 122.313 119.914 0.385 0.000 2.349 232 V HA 0.477 4.597 4.120 -0.000 0.000 0.284 232 V C 0.933 177.190 176.094 0.272 0.000 1.014 232 V CA -0.454 62.032 62.300 0.310 0.000 0.826 232 V CB 1.032 33.035 31.823 0.300 0.000 1.009 232 V HN 0.637 nan 8.190 nan 0.000 0.431 233 A N 3.445 126.333 122.820 0.113 0.000 1.935 233 A HA 0.109 4.429 4.320 -0.000 0.000 0.214 233 A C 1.395 178.939 177.584 -0.066 0.000 1.178 233 A CA 0.929 52.880 52.037 -0.142 0.000 0.640 233 A CB 0.099 18.866 19.000 -0.389 0.000 0.825 233 A HN 0.653 nan 8.150 nan 0.000 0.447 234 S N 1.260 116.934 115.700 -0.042 0.000 2.520 234 S HA 0.528 4.998 4.470 -0.000 0.000 0.324 234 S C -2.791 171.789 174.600 -0.034 0.000 1.069 234 S CA -1.716 56.458 58.200 -0.044 0.000 1.121 234 S CB 0.151 63.306 63.200 -0.075 0.000 0.971 234 S HN 0.159 nan 8.310 nan 0.000 0.463 235 P HA 0.047 nan 4.420 nan 0.000 0.263 235 P C -0.798 176.549 177.300 0.077 0.000 1.175 235 P CA 0.177 63.331 63.100 0.091 0.000 0.761 235 P CB 0.144 31.918 31.700 0.123 0.000 0.794 236 Y N 3.082 123.307 120.300 -0.125 0.000 2.289 236 Y HA 0.296 4.846 4.550 -0.000 0.000 0.332 236 Y C -1.461 174.174 175.900 -0.441 0.000 1.324 236 Y CA -1.986 55.933 58.100 -0.301 0.000 1.478 236 Y CB -0.760 37.260 38.460 -0.732 0.000 1.378 236 Y HN 0.362 nan 8.280 nan 0.000 0.558 237 P HA 0.104 nan 4.420 nan 0.000 0.272 237 P C 0.193 177.204 177.300 -0.482 0.000 1.230 237 P CA -0.182 62.368 63.100 -0.916 0.000 0.788 237 P CB 0.770 31.985 31.700 -0.808 0.000 0.949 238 R N 0.862 121.149 120.500 -0.355 0.000 2.153 238 R HA 0.172 4.512 4.340 -0.000 0.000 0.218 238 R C -0.289 175.724 176.300 -0.479 0.000 1.072 238 R CA 1.351 57.271 56.100 -0.300 0.000 0.990 238 R CB -0.238 29.992 30.300 -0.117 0.000 0.889 238 R HN 0.395 nan 8.270 nan 0.000 0.452 239 F N -0.865 119.008 119.950 -0.128 0.000 2.596 239 F HA 0.475 5.002 4.527 -0.000 0.000 0.311 239 F C -0.888 174.833 175.800 -0.132 0.000 1.116 239 F CA -0.958 57.019 58.000 -0.039 0.000 0.957 239 F CB 1.836 40.898 39.000 0.104 0.000 1.250 239 F HN -0.285 nan 8.300 nan 0.000 0.444 240 I N 4.145 124.786 120.570 0.119 0.000 2.478 240 I HA 0.615 4.785 4.170 -0.000 0.000 0.287 240 I C -1.348 174.747 176.117 -0.036 0.000 1.042 240 I CA -0.935 60.335 61.300 -0.050 0.000 1.067 240 I CB 2.019 39.977 38.000 -0.070 0.000 1.233 240 I HN 0.176 nan 8.210 nan 0.000 0.431 241 V N 4.994 124.824 119.914 -0.141 0.000 2.638 241 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 241 V C -0.806 175.127 176.094 -0.269 0.000 1.052 241 V CA -0.681 61.577 62.300 -0.070 0.000 0.885 241 V CB 2.006 33.918 31.823 0.149 0.000 0.999 241 V HN 0.591 nan 8.190 nan 0.000 0.424 242 H N 2.299 121.447 119.070 0.130 0.000 2.589 242 H HA 0.797 5.353 4.556 -0.000 0.000 0.351 242 H C 0.155 175.541 175.328 0.096 0.000 1.074 242 H CA -0.121 55.998 56.048 0.117 0.000 1.203 242 H CB 2.464 32.281 29.762 0.092 0.000 1.558 242 H HN 0.930 nan 8.280 nan 0.000 0.522 243 G N -0.070 108.874 108.800 0.240 0.000 2.798 243 G HA2 0.291 4.251 3.960 -0.000 0.000 0.286 243 G HA3 0.291 4.251 3.960 -0.000 0.000 0.286 243 G C 0.726 175.715 174.900 0.147 0.000 1.389 243 G CA -0.163 45.030 45.100 0.155 0.000 0.894 243 G HN 0.483 nan 8.290 nan 0.000 0.488 244 S N -0.449 115.313 115.700 0.103 0.000 2.399 244 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 244 S C 1.445 176.104 174.600 0.098 0.000 1.022 244 S CA 1.481 59.734 58.200 0.087 0.000 0.983 244 S CB -0.117 63.117 63.200 0.056 0.000 0.803 244 S HN 0.441 nan 8.310 nan 0.000 0.480 245 N N 1.459 120.226 118.700 0.112 0.000 2.356 245 N HA 0.342 5.082 4.740 -0.000 0.000 0.178 245 N C 0.797 176.427 175.510 0.200 0.000 1.075 245 N CA 0.873 53.991 53.050 0.113 0.000 0.889 245 N CB 1.065 39.624 38.487 0.120 0.000 0.999 245 N HN 0.632 nan 8.380 nan 0.000 0.464 246 G N -0.919 108.044 108.800 0.271 0.000 2.335 246 G HA2 0.381 4.341 3.960 -0.000 0.000 0.291 246 G HA3 0.381 4.341 3.960 -0.000 0.000 0.291 246 G C -1.645 173.473 174.900 0.363 0.000 1.261 246 G CA -0.371 44.960 45.100 0.386 0.000 0.871 246 G HN 0.046 nan 8.290 nan 0.000 0.491 247 S N -1.267 114.655 115.700 0.370 0.000 2.667 247 S HA 0.829 5.299 4.470 -0.000 0.000 0.292 247 S C -1.812 172.954 174.600 0.276 0.000 1.126 247 S CA -0.494 57.883 58.200 0.295 0.000 0.881 247 S CB 2.191 65.592 63.200 0.336 0.000 1.132 247 S HN 1.186 nan 8.310 nan 0.000 0.492 248 F N 1.551 121.507 119.950 0.010 0.000 2.585 248 F HA 0.699 5.226 4.527 -0.000 0.000 0.319 248 F C -1.865 173.926 175.800 -0.014 0.000 1.165 248 F CA -0.782 57.227 58.000 0.015 0.000 0.949 248 F CB 0.628 39.628 39.000 -0.000 0.000 1.218 248 F HN 0.475 nan 8.300 nan 0.000 0.453 249 I N 6.396 126.567 120.570 -0.665 0.000 2.499 249 I HA 0.402 4.572 4.170 -0.000 0.000 0.288 249 I C -1.085 174.641 176.117 -0.651 0.000 1.048 249 I CA -0.769 60.218 61.300 -0.521 0.000 1.062 249 I CB 2.113 39.997 38.000 -0.192 0.000 1.238 249 I HN 0.512 nan 8.210 nan 0.000 0.426 250 K N 6.472 126.555 120.400 -0.529 0.000 2.545 250 K HA 0.466 4.786 4.320 -0.000 0.000 0.252 250 K C -1.713 174.819 176.600 -0.112 0.000 0.948 250 K CA -0.551 55.589 56.287 -0.244 0.000 0.827 250 K CB 1.622 34.049 32.500 -0.121 0.000 1.128 250 K HN 0.392 nan 8.250 nan 0.000 0.429 251 Y N 0.858 121.184 120.300 0.043 0.000 2.374 251 Y HA 0.461 5.011 4.550 -0.000 0.000 0.322 251 Y C 0.850 176.778 175.900 0.046 0.000 1.275 251 Y CA 0.678 58.819 58.100 0.069 0.000 1.307 251 Y CB 1.942 40.491 38.460 0.148 0.000 1.282 251 Y HN 0.846 nan 8.280 nan 0.000 0.509 252 G N 1.941 110.728 108.800 -0.022 0.000 3.307 252 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 252 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 252 G C -0.706 174.081 174.900 -0.189 0.000 0.983 252 G CA -0.486 44.346 45.100 -0.446 0.000 0.804 252 G HN 0.772 nan 8.290 nan 0.000 0.531 253 E N 1.822 121.910 120.200 -0.187 0.000 2.342 253 E HA 0.514 4.863 4.350 -0.000 0.000 0.257 253 E C -0.042 176.542 176.600 -0.027 0.000 1.150 253 E CA -0.793 55.572 56.400 -0.058 0.000 0.926 253 E CB 1.231 30.899 29.700 -0.053 0.000 1.074 253 E HN 0.410 nan 8.360 nan 0.000 0.449 254 D N 0.653 121.078 120.400 0.042 0.000 2.417 254 D HA -0.078 4.562 4.640 -0.000 0.000 0.250 254 D C 0.252 176.544 176.300 -0.013 0.000 1.166 254 D CA 0.060 54.078 54.000 0.030 0.000 0.881 254 D CB 1.056 41.901 40.800 0.076 0.000 1.164 254 D HN 0.372 nan 8.370 nan 0.000 0.467 255 Q N 2.597 122.356 119.800 -0.068 0.000 2.403 255 Q HA -0.043 4.297 4.340 -0.000 0.000 0.203 255 Q C 1.617 177.527 176.000 -0.149 0.000 0.932 255 Q CA 0.375 56.129 55.803 -0.082 0.000 0.945 255 Q CB 0.236 28.927 28.738 -0.078 0.000 1.045 255 Q HN 0.656 nan 8.270 nan 0.000 0.511 256 Q N 0.513 120.161 119.800 -0.254 0.000 2.077 256 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 256 Q C 1.821 177.873 176.000 0.088 0.000 0.989 256 Q CA 1.512 57.115 55.803 -0.334 0.000 0.853 256 Q CB -0.039 28.467 28.738 -0.387 0.000 0.907 256 Q HN 0.445 nan 8.270 nan 0.000 0.418 257 E N 0.359 120.682 120.200 0.204 0.000 2.031 257 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 257 E C 1.832 178.544 176.600 0.186 0.000 0.994 257 E CA 0.983 57.563 56.400 0.299 0.000 0.800 257 E CB 0.116 30.032 29.700 0.360 0.000 0.752 257 E HN 0.318 nan 8.360 nan 0.000 0.447 258 N N 1.089 119.867 118.700 0.130 0.000 2.069 258 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 258 N C 1.447 177.017 175.510 0.099 0.000 1.031 258 N CA 1.370 54.481 53.050 0.102 0.000 0.852 258 N CB -0.481 38.049 38.487 0.073 0.000 1.018 258 N HN 0.190 nan 8.380 nan 0.000 0.423 259 D N 0.455 120.909 120.400 0.090 0.000 2.178 259 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 259 D C 1.950 178.376 176.300 0.210 0.000 0.980 259 D CA 0.301 54.386 54.000 0.142 0.000 0.842 259 D CB -0.153 40.725 40.800 0.131 0.000 0.948 259 D HN 0.086 nan 8.370 nan 0.000 0.472 260 L N 0.936 122.303 121.223 0.239 0.000 2.027 260 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 260 L C 1.952 178.868 176.870 0.077 0.000 1.074 260 L CA 1.642 56.584 54.840 0.170 0.000 0.745 260 L CB -0.433 41.730 42.059 0.173 0.000 0.898 260 L HN -0.089 nan 8.230 nan 0.000 0.433 261 K N -0.934 119.514 120.400 0.080 0.000 2.442 261 K HA 0.002 4.322 4.320 -0.000 0.000 0.198 261 K C 1.436 178.065 176.600 0.049 0.000 1.042 261 K CA 0.835 57.155 56.287 0.055 0.000 0.958 261 K CB -0.119 32.424 32.500 0.072 0.000 0.766 261 K HN 0.303 nan 8.250 nan 0.000 0.474 262 A N 0.113 122.969 122.820 0.061 0.000 2.379 262 A HA 0.319 4.639 4.320 -0.000 0.000 0.236 262 A C 1.244 178.850 177.584 0.037 0.000 1.272 262 A CA 0.457 52.524 52.037 0.050 0.000 0.886 262 A CB -0.097 18.939 19.000 0.060 0.000 0.962 262 A HN 0.339 nan 8.150 nan 0.000 0.504 263 G N -0.635 108.181 108.800 0.026 0.000 2.179 263 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 263 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 263 G C 0.277 175.175 174.900 -0.004 0.000 0.977 263 G CA 0.375 45.475 45.100 0.002 0.000 0.641 263 G HN 0.342 nan 8.290 nan 0.000 0.533 267 D N 0.504 120.683 120.400 -0.368 0.000 2.349 267 D HA 0.389 5.029 4.640 -0.000 0.000 0.214 267 D C 0.678 176.928 176.300 -0.083 0.000 1.063 267 D CA -0.000 53.908 54.000 -0.153 0.000 0.847 267 D CB -0.299 40.432 40.800 -0.115 0.000 0.933 267 D HN 0.346 nan 8.370 nan 0.000 0.513 268 A N 1.071 123.834 122.820 -0.095 0.000 2.388 268 A HA 0.471 4.791 4.320 -0.000 0.000 0.257 268 A C -2.261 175.368 177.584 0.074 0.000 1.095 268 A CA -1.163 50.872 52.037 -0.003 0.000 0.791 268 A CB -0.047 18.962 19.000 0.015 0.000 1.029 268 A HN 0.020 nan 8.150 nan 0.000 0.489 269 P HA 0.280 nan 4.420 nan 0.000 0.264 269 P C 1.039 178.399 177.300 0.100 0.000 1.193 269 P CA 1.806 64.950 63.100 0.073 0.000 0.763 269 P CB 0.701 32.430 31.700 0.048 0.000 0.810 270 G N 2.664 111.529 108.800 0.109 0.000 2.199 270 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 270 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 270 G C 0.190 175.162 174.900 0.121 0.000 0.982 270 G CA -0.408 44.752 45.100 0.101 0.000 0.632 270 G HN 0.554 nan 8.290 nan 0.000 0.529 271 F N 2.002 121.965 119.950 0.022 0.000 2.623 271 F HA 0.364 4.891 4.527 -0.000 0.000 0.383 271 F C 1.569 177.389 175.800 0.032 0.000 1.077 271 F CA 1.592 59.601 58.000 0.016 0.000 1.268 271 F CB 0.393 39.388 39.000 -0.008 0.000 1.053 271 F HN 1.285 nan 8.300 nan 0.000 0.571 272 G N 3.662 111.996 108.800 -0.777 0.000 2.168 272 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 272 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 272 G C 0.080 174.877 174.900 -0.171 0.000 0.997 272 G CA 0.271 45.043 45.100 -0.547 0.000 0.708 272 G HN 0.715 nan 8.290 nan 0.000 0.520 273 E N 0.238 120.393 120.200 -0.075 0.000 2.249 273 E HA 0.384 4.734 4.350 -0.000 0.000 0.280 273 E C -0.186 176.454 176.600 0.066 0.000 1.016 273 E CA -0.749 55.668 56.400 0.029 0.000 0.830 273 E CB 0.899 30.636 29.700 0.062 0.000 1.081 273 E HN 0.222 nan 8.360 nan 0.000 0.395 274 D N 0.559 121.046 120.400 0.146 0.000 2.383 274 D HA 0.183 4.823 4.640 -0.000 0.000 0.248 274 D C -0.758 175.667 176.300 0.208 0.000 1.170 274 D CA -0.154 53.974 54.000 0.213 0.000 0.977 274 D CB 1.076 42.069 40.800 0.322 0.000 1.120 274 D HN 0.154 nan 8.370 nan 0.000 0.481 275 S N 0.993 116.802 115.700 0.182 0.000 2.565 275 S HA 0.516 4.986 4.470 -0.000 0.000 0.290 275 S C -2.252 172.142 174.600 -0.345 0.000 1.150 275 S CA -1.087 57.107 58.200 -0.009 0.000 1.058 275 S CB 1.709 64.927 63.200 0.029 0.000 1.032 275 S HN 0.348 nan 8.310 nan 0.000 0.510 279 Y N 1.561 121.969 120.300 0.179 0.000 2.511 279 Y HA 0.433 4.983 4.550 -0.000 0.000 0.332 279 Y C 1.391 177.375 175.900 0.140 0.000 1.177 279 Y CA 0.033 58.227 58.100 0.156 0.000 1.422 279 Y CB 0.260 38.787 38.460 0.111 0.000 1.271 279 Y HN 0.196 nan 8.280 nan 0.000 0.550 280 G N 2.745 111.727 108.800 0.304 0.000 2.569 280 G HA2 0.307 4.267 3.960 -0.000 0.000 0.249 280 G HA3 0.307 4.267 3.960 -0.000 0.000 0.249 280 G C -0.624 174.345 174.900 0.115 0.000 1.216 280 G CA -0.639 44.488 45.100 0.045 0.000 0.845 280 G HN 0.650 nan 8.290 nan 0.000 0.568 281 E N -0.518 119.641 120.200 -0.067 0.000 2.187 281 E HA 0.394 4.744 4.350 -0.000 0.000 0.268 281 E C -0.465 176.223 176.600 0.145 0.000 0.896 281 E CA -0.813 55.636 56.400 0.082 0.000 0.766 281 E CB 2.399 32.136 29.700 0.061 0.000 1.142 281 E HN 0.410 nan 8.360 nan 0.000 0.408 282 V N 0.075 120.132 119.914 0.238 0.000 2.435 282 V HA 0.619 4.739 4.120 -0.000 0.000 0.290 282 V C -0.263 175.985 176.094 0.256 0.000 1.030 282 V CA -0.464 62.003 62.300 0.279 0.000 0.881 282 V CB 1.510 33.424 31.823 0.151 0.000 0.983 282 V HN 0.585 nan 8.190 nan 0.000 0.445 283 T N 6.200 120.943 114.554 0.315 0.000 2.815 283 T HA 0.750 5.100 4.350 -0.000 0.000 0.289 283 T C -0.924 174.092 174.700 0.527 0.000 1.000 283 T CA -0.278 62.028 62.100 0.344 0.000 0.958 283 T CB 0.699 69.718 68.868 0.251 0.000 0.944 283 T HN 1.100 nan 8.240 nan 0.000 0.442 284 Y N 0.716 121.198 120.300 0.304 0.000 2.656 284 Y HA 0.746 5.296 4.550 -0.000 0.000 0.334 284 Y C -1.221 174.619 175.900 -0.098 0.000 1.179 284 Y CA -1.774 56.418 58.100 0.154 0.000 1.050 284 Y CB 1.318 39.840 38.460 0.104 0.000 1.308 284 Y HN 0.615 nan 8.280 nan 0.000 0.456 285 R N 1.259 121.477 120.500 -0.470 0.000 2.711 285 R HA 0.626 4.966 4.340 -0.000 0.000 0.284 285 R C -1.019 175.128 176.300 -0.254 0.000 0.968 285 R CA -0.878 54.815 56.100 -0.678 0.000 0.924 285 R CB 1.371 30.962 30.300 -1.181 0.000 1.162 285 R HN 0.833 nan 8.270 nan 0.000 0.465 286 N N 0.936 119.502 118.700 -0.222 0.000 2.366 286 N HA 0.125 4.865 4.740 -0.000 0.000 0.277 286 N C 1.119 176.597 175.510 -0.054 0.000 1.275 286 N CA -0.198 52.837 53.050 -0.025 0.000 0.964 286 N CB -0.153 38.330 38.487 -0.007 0.000 1.167 286 N HN 0.709 nan 8.380 nan 0.000 0.568 287 G N -1.144 107.650 108.800 -0.010 0.000 2.470 287 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 287 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 287 G C 0.910 175.786 174.900 -0.041 0.000 1.121 287 G CA 0.417 45.504 45.100 -0.022 0.000 0.766 287 G HN 0.649 nan 8.290 nan 0.000 0.553 288 N N 0.609 119.279 118.700 -0.049 0.000 2.446 288 N HA 0.032 4.772 4.740 -0.000 0.000 0.179 288 N C 1.719 177.182 175.510 -0.079 0.000 1.054 288 N CA 1.033 54.053 53.050 -0.050 0.000 0.905 288 N CB 0.260 38.723 38.487 -0.039 0.000 0.973 288 N HN 0.428 nan 8.380 nan 0.000 0.448 289 G N 1.276 109.996 108.800 -0.133 0.000 2.131 289 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.223 289 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.223 289 G C -0.727 174.012 174.900 -0.270 0.000 0.990 289 G CA -0.296 44.679 45.100 -0.209 0.000 0.671 289 G HN 0.230 nan 8.290 nan 0.000 0.521 290 D N -0.305 119.963 120.400 -0.221 0.000 2.302 290 D HA 0.388 5.028 4.640 -0.000 0.000 0.248 290 D C 0.243 176.375 176.300 -0.280 0.000 1.094 290 D CA 0.040 53.942 54.000 -0.163 0.000 0.897 290 D CB 0.722 41.469 40.800 -0.089 0.000 1.200 290 D HN 0.281 nan 8.370 nan 0.000 0.429 291 W N 1.394 122.629 121.300 -0.108 0.000 2.315 291 W HA 0.392 5.052 4.660 -0.000 0.000 0.316 291 W C 0.272 176.667 176.519 -0.207 0.000 1.211 291 W CA -0.412 56.844 57.345 -0.149 0.000 1.201 291 W CB 0.658 30.067 29.460 -0.084 0.000 1.184 291 W HN 0.072 nan 8.180 nan 0.000 0.544 292 I N 3.886 124.400 120.570 -0.093 0.000 2.466 292 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 292 I C -0.607 175.462 176.117 -0.081 0.000 1.026 292 I CA -1.279 59.898 61.300 -0.206 0.000 1.078 292 I CB 1.651 39.317 38.000 -0.557 0.000 1.249 292 I HN 0.165 nan 8.210 nan 0.000 0.429 293 K N 6.309 126.709 120.400 0.001 0.000 2.292 293 K HA 0.662 4.982 4.320 -0.000 0.000 0.257 293 K C -1.071 175.553 176.600 0.040 0.000 0.940 293 K CA -0.751 55.564 56.287 0.047 0.000 0.811 293 K CB 1.860 34.385 32.500 0.043 0.000 1.120 293 K HN 0.569 nan 8.250 nan 0.000 0.428 294 K N 0.738 121.174 120.400 0.061 0.000 2.568 294 K HA 0.331 4.651 4.320 -0.000 0.000 0.273 294 K C -1.154 175.496 176.600 0.082 0.000 0.951 294 K CA -1.003 55.316 56.287 0.054 0.000 0.854 294 K CB 1.380 33.894 32.500 0.022 0.000 1.424 294 K HN 0.381 nan 8.250 nan 0.000 0.427 295 Q N 0.959 120.819 119.800 0.100 0.000 2.227 295 Q HA 0.423 4.763 4.340 -0.000 0.000 0.245 295 Q C -0.812 175.241 176.000 0.088 0.000 0.926 295 Q CA -0.943 54.949 55.803 0.148 0.000 0.895 295 Q CB 1.273 30.152 28.738 0.235 0.000 1.230 295 Q HN 0.417 nan 8.270 nan 0.000 0.450 296 I N 1.968 122.596 120.570 0.097 0.000 2.355 296 I HA 0.113 4.283 4.170 -0.000 0.000 0.288 296 I C -0.201 175.771 176.117 -0.241 0.000 0.999 296 I CA -0.522 60.773 61.300 -0.008 0.000 1.163 296 I CB 1.251 39.295 38.000 0.073 0.000 1.316 296 I HN 0.248 nan 8.210 nan 0.000 0.454 297 K N 4.918 125.071 120.400 -0.412 0.000 2.436 297 K HA 0.083 4.403 4.320 -0.000 0.000 0.282 297 K C -0.448 175.869 176.600 -0.471 0.000 1.044 297 K CA 0.173 55.966 56.287 -0.823 0.000 1.028 297 K CB 0.250 32.490 32.500 -0.434 0.000 0.919 297 K HN 0.608 nan 8.250 nan 0.000 0.474 298 T N 7.668 121.950 114.554 -0.454 0.000 2.829 298 T HA 0.093 4.443 4.350 -0.000 0.000 0.293 298 T C -2.145 172.531 174.700 -0.039 0.000 0.970 298 T CA -0.911 61.144 62.100 -0.075 0.000 1.168 298 T CB 0.333 69.276 68.868 0.125 0.000 0.911 298 T HN 0.388 nan 8.240 nan 0.000 0.535 299 P HA 0.096 nan 4.420 nan 0.000 0.268 299 P C -0.368 176.956 177.300 0.040 0.000 1.208 299 P CA -0.473 62.627 63.100 -0.000 0.000 0.777 299 P CB 0.380 32.078 31.700 -0.003 0.000 0.875 300 V N 2.253 122.197 119.914 0.049 0.000 2.521 300 V HA 0.269 4.389 4.120 -0.000 0.000 0.286 300 V C 1.230 177.370 176.094 0.076 0.000 1.034 300 V CA 0.148 62.484 62.300 0.060 0.000 1.045 300 V CB 0.096 31.958 31.823 0.066 0.000 0.974 300 V HN 0.723 nan 8.190 nan 0.000 0.480 301 G N 2.835 111.663 108.800 0.047 0.000 2.390 301 G HA2 0.493 4.453 3.960 -0.000 0.000 0.270 301 G HA3 0.493 4.453 3.960 -0.000 0.000 0.270 301 G C -0.676 174.252 174.900 0.046 0.000 1.211 301 G CA -0.047 45.081 45.100 0.047 0.000 0.842 301 G HN 0.765 nan 8.290 nan 0.000 0.519 302 D N 1.254 121.717 120.400 0.105 0.000 2.318 302 D HA 0.106 4.746 4.640 -0.000 0.000 0.233 302 D C 0.197 176.563 176.300 0.110 0.000 1.348 302 D CA -0.689 53.408 54.000 0.163 0.000 0.983 302 D CB 0.328 41.224 40.800 0.160 0.000 1.416 302 D HN 0.213 nan 8.370 nan 0.000 0.558 303 Y N 1.815 122.105 120.300 -0.018 0.000 2.465 303 Y HA 0.062 4.612 4.550 -0.000 0.000 0.289 303 Y C 2.380 178.120 175.900 -0.266 0.000 1.150 303 Y CA 1.356 59.316 58.100 -0.233 0.000 1.293 303 Y CB -0.509 37.630 38.460 -0.534 0.000 0.977 303 Y HN 0.544 nan 8.280 nan 0.000 0.556 304 G N -0.314 108.445 108.800 -0.068 0.000 2.509 304 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 304 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 304 G C 1.777 176.740 174.900 0.104 0.000 1.124 304 G CA 0.149 45.371 45.100 0.203 0.000 0.776 304 G HN 0.328 nan 8.290 nan 0.000 0.547 305 R N -1.123 119.246 120.500 -0.218 0.000 2.237 305 R HA -0.040 4.300 4.340 -0.000 0.000 0.219 305 R C 1.987 178.010 176.300 -0.461 0.000 1.080 305 R CA 0.695 56.481 56.100 -0.523 0.000 0.995 305 R CB -0.315 29.313 30.300 -1.120 0.000 0.875 305 R HN 0.560 nan 8.270 nan 0.000 0.462 306 Y N -0.104 120.021 120.300 -0.291 0.000 2.200 306 Y HA -0.243 4.307 4.550 -0.000 0.000 0.290 306 Y C 1.526 177.427 175.900 0.002 0.000 1.137 306 Y CA 1.452 59.586 58.100 0.057 0.000 1.163 306 Y CB -0.122 38.403 38.460 0.108 0.000 0.988 306 Y HN -0.056 nan 8.280 nan 0.000 0.518 307 Y N 0.610 121.087 120.300 0.295 0.000 2.314 307 Y HA -0.196 4.354 4.550 -0.000 0.000 0.293 307 Y C 2.226 178.192 175.900 0.109 0.000 1.129 307 Y CA 1.579 59.816 58.100 0.228 0.000 1.201 307 Y CB -0.397 38.226 38.460 0.271 0.000 0.999 307 Y HN 0.190 nan 8.280 nan 0.000 0.541 308 D N -0.353 120.157 120.400 0.184 0.000 2.144 308 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 308 D C 2.243 178.611 176.300 0.113 0.000 0.984 308 D CA 1.316 55.391 54.000 0.124 0.000 0.834 308 D CB -0.416 40.407 40.800 0.039 0.000 0.955 308 D HN 0.351 nan 8.370 nan 0.000 0.465 309 A N 0.732 123.557 122.820 0.008 0.000 1.898 309 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 309 A C 2.526 180.078 177.584 -0.053 0.000 1.181 309 A CA 1.071 53.087 52.037 -0.034 0.000 0.620 309 A CB -0.647 18.298 19.000 -0.091 0.000 0.819 309 A HN 0.148 nan 8.150 nan 0.000 0.442 310 V N -1.472 118.388 119.914 -0.090 0.000 2.427 310 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 310 V C 2.346 178.480 176.094 0.067 0.000 1.051 310 V CA 1.987 64.257 62.300 -0.050 0.000 1.048 310 V CB -1.053 30.749 31.823 -0.035 0.000 0.666 310 V HN 0.726 nan 8.190 nan 0.000 0.456 311 Y N 1.099 121.413 120.300 0.024 0.000 2.242 311 Y HA -0.139 4.410 4.550 -0.000 0.000 0.291 311 Y C 2.560 178.469 175.900 0.014 0.000 1.137 311 Y CA 1.586 59.707 58.100 0.036 0.000 1.181 311 Y CB 0.059 38.554 38.460 0.059 0.000 0.989 311 Y HN 0.208 nan 8.280 nan 0.000 0.527 312 E N -0.527 119.718 120.200 0.074 0.000 2.106 312 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 312 E C 2.157 178.708 176.600 -0.082 0.000 0.984 312 E CA 1.574 57.964 56.400 -0.016 0.000 0.806 312 E CB -0.489 29.241 29.700 0.049 0.000 0.750 312 E HN 0.469 nan 8.360 nan 0.000 0.458 313 T N 1.668 116.185 114.554 -0.060 0.000 2.737 313 T HA -0.022 4.328 4.350 -0.000 0.000 0.265 313 T C 2.104 176.754 174.700 -0.083 0.000 1.038 313 T CA 0.678 62.741 62.100 -0.061 0.000 1.144 313 T CB -0.133 68.706 68.868 -0.048 0.000 0.866 313 T HN 0.078 nan 8.240 nan 0.000 0.434 314 L N 0.136 121.297 121.223 -0.103 0.000 2.156 314 L HA 0.003 4.342 4.340 -0.000 0.000 0.208 314 L C 2.520 179.287 176.870 -0.171 0.000 1.095 314 L CA 0.927 55.700 54.840 -0.111 0.000 0.770 314 L CB -0.239 41.771 42.059 -0.081 0.000 0.914 314 L HN 0.105 nan 8.230 nan 0.000 0.439 315 K N -0.451 119.770 120.400 -0.299 0.000 2.287 315 K HA 0.117 4.437 4.320 -0.000 0.000 0.199 315 K C 0.891 177.368 176.600 -0.206 0.000 1.061 315 K CA 0.682 56.778 56.287 -0.318 0.000 0.976 315 K CB -0.027 32.099 32.500 -0.624 0.000 0.898 315 K HN 0.335 nan 8.250 nan 0.000 0.492 316 N N 0.266 118.856 118.700 -0.183 0.000 2.234 316 N HA 0.096 4.835 4.740 -0.000 0.000 0.227 316 N C 0.092 175.562 175.510 -0.067 0.000 1.151 316 N CA 0.171 53.162 53.050 -0.099 0.000 0.865 316 N CB 1.115 39.559 38.487 -0.072 0.000 1.066 316 N HN 0.172 nan 8.380 nan 0.000 0.515 317 G N 1.158 109.914 108.800 -0.072 0.000 2.341 317 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.292 317 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.292 317 G C 0.189 175.066 174.900 -0.038 0.000 1.021 317 G CA 0.415 45.485 45.100 -0.049 0.000 0.905 317 G HN 0.503 nan 8.290 nan 0.000 0.508 318 A N -0.069 122.727 122.820 -0.040 0.000 2.340 318 A HA 0.745 5.065 4.320 -0.000 0.000 0.268 318 A C -1.372 176.196 177.584 -0.027 0.000 1.100 318 A CA -1.215 50.806 52.037 -0.027 0.000 0.803 318 A CB 0.575 19.563 19.000 -0.018 0.000 1.043 318 A HN 0.212 nan 8.150 nan 0.000 0.488 319 P HA 0.084 nan 4.420 nan 0.000 0.265 319 P C -0.540 176.743 177.300 -0.029 0.000 1.193 319 P CA 0.165 63.251 63.100 -0.024 0.000 0.765 319 P CB 0.389 32.075 31.700 -0.024 0.000 0.823 320 Q N 2.930 122.712 119.800 -0.029 0.000 2.337 320 Q HA 0.057 4.397 4.340 -0.000 0.000 0.270 320 Q C 0.677 176.648 176.000 -0.047 0.000 1.002 320 Q CA -0.563 55.216 55.803 -0.040 0.000 0.888 320 Q CB 0.423 29.151 28.738 -0.018 0.000 1.222 320 Q HN 0.230 nan 8.270 nan 0.000 0.400 321 L N 3.967 125.145 121.223 -0.075 0.000 1.963 321 L HA -0.146 4.194 4.340 -0.000 0.000 0.220 321 L C 0.422 177.265 176.870 -0.046 0.000 1.076 321 L CA 1.844 56.648 54.840 -0.060 0.000 0.772 321 L CB -0.094 41.902 42.059 -0.104 0.000 0.892 321 L HN 0.659 nan 8.230 nan 0.000 0.435 322 V N 1.199 121.094 119.914 -0.033 0.000 2.334 322 V HA 0.256 4.376 4.120 -0.000 0.000 0.267 322 V C 0.509 176.583 176.094 -0.034 0.000 1.040 322 V CA -0.106 62.180 62.300 -0.023 0.000 0.866 322 V CB -0.033 31.800 31.823 0.017 0.000 1.019 322 V HN 0.565 nan 8.190 nan 0.000 0.468 323 T N 1.445 115.957 114.554 -0.071 0.000 2.813 323 T HA 0.177 4.527 4.350 -0.000 0.000 0.297 323 T C 1.183 175.745 174.700 -0.230 0.000 1.036 323 T CA -0.252 61.779 62.100 -0.116 0.000 1.044 323 T CB 1.089 69.892 68.868 -0.108 0.000 0.993 323 T HN 0.642 nan 8.240 nan 0.000 0.535 324 K N 0.727 120.885 120.400 -0.405 0.000 2.063 324 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 324 K C 2.079 178.372 176.600 -0.512 0.000 1.048 324 K CA 1.822 57.583 56.287 -0.877 0.000 0.928 324 K CB -0.152 31.818 32.500 -0.883 0.000 0.713 324 K HN 0.799 nan 8.250 nan 0.000 0.442 325 E N 0.340 120.370 120.200 -0.284 0.000 2.072 325 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 325 E C 2.262 178.792 176.600 -0.117 0.000 0.985 325 E CA 1.164 57.466 56.400 -0.163 0.000 0.801 325 E CB -0.017 29.621 29.700 -0.102 0.000 0.750 325 E HN 0.456 nan 8.360 nan 0.000 0.452 326 Q N 0.598 120.329 119.800 -0.116 0.000 2.050 326 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 326 Q C 2.318 178.268 176.000 -0.084 0.000 0.980 326 Q CA 1.448 57.204 55.803 -0.079 0.000 0.840 326 Q CB -0.246 28.446 28.738 -0.077 0.000 0.898 326 Q HN 0.232 nan 8.270 nan 0.000 0.424 327 A N 1.076 123.825 122.820 -0.117 0.000 1.877 327 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 327 A C 2.103 179.668 177.584 -0.031 0.000 1.186 327 A CA 1.186 53.167 52.037 -0.093 0.000 0.620 327 A CB -0.727 18.215 19.000 -0.097 0.000 0.822 327 A HN 0.281 nan 8.150 nan 0.000 0.443 328 L N -0.820 120.381 121.223 -0.037 0.000 2.141 328 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 328 L C 2.721 179.605 176.870 0.022 0.000 1.094 328 L CA 1.619 56.476 54.840 0.028 0.000 0.763 328 L CB -0.952 41.110 42.059 0.004 0.000 0.908 328 L HN 0.343 nan 8.230 nan 0.000 0.437 329 T N -0.486 114.067 114.554 -0.002 0.000 2.746 329 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 329 T C 1.757 176.465 174.700 0.013 0.000 1.039 329 T CA 1.205 63.317 62.100 0.021 0.000 1.142 329 T CB -0.205 68.673 68.868 0.017 0.000 0.866 329 T HN 0.320 nan 8.240 nan 0.000 0.444 330 N N 1.256 119.942 118.700 -0.024 0.000 2.025 330 N HA -0.065 4.675 4.740 -0.000 0.000 0.194 330 N C 1.926 177.383 175.510 -0.088 0.000 1.044 330 N CA 1.118 54.125 53.050 -0.070 0.000 0.851 330 N CB -0.345 38.077 38.487 -0.108 0.000 1.036 330 N HN 0.239 nan 8.380 nan 0.000 0.422 331 I N 1.914 122.457 120.570 -0.046 0.000 2.163 331 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 331 I C 2.440 178.547 176.117 -0.016 0.000 1.085 331 I CA 1.141 62.422 61.300 -0.031 0.000 1.347 331 I CB -1.247 36.796 38.000 0.072 0.000 1.044 331 I HN 0.314 nan 8.210 nan 0.000 0.408 332 E N 1.192 121.407 120.200 0.026 0.000 2.049 332 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 332 E C 2.392 179.001 176.600 0.015 0.000 1.007 332 E CA 1.545 57.972 56.400 0.044 0.000 0.809 332 E CB -0.054 29.710 29.700 0.108 0.000 0.749 332 E HN 0.446 nan 8.360 nan 0.000 0.450 333 I N 0.622 121.233 120.570 0.068 0.000 2.286 333 I HA -0.261 3.908 4.170 -0.000 0.000 0.248 333 I C 2.559 178.771 176.117 0.158 0.000 1.115 333 I CA 0.412 61.800 61.300 0.147 0.000 1.392 333 I CB -0.217 37.871 38.000 0.147 0.000 1.065 333 I HN 0.232 nan 8.210 nan 0.000 0.418 334 L N 1.018 122.231 121.223 -0.018 0.000 2.017 334 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 334 L C 2.386 179.299 176.870 0.071 0.000 1.073 334 L CA 1.942 56.694 54.840 -0.146 0.000 0.745 334 L CB -0.580 41.137 42.059 -0.570 0.000 0.894 334 L HN 0.123 nan 8.230 nan 0.000 0.432 335 E N -0.819 119.407 120.200 0.042 0.000 2.077 335 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 335 E C 2.125 178.706 176.600 -0.031 0.000 0.989 335 E CA 1.315 57.783 56.400 0.113 0.000 0.800 335 E CB -0.277 29.450 29.700 0.044 0.000 0.746 335 E HN 0.570 nan 8.360 nan 0.000 0.452 336 A N 0.093 122.759 122.820 -0.256 0.000 2.121 336 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 336 A C 2.256 179.404 177.584 -0.726 0.000 1.154 336 A CA 1.345 53.044 52.037 -0.563 0.000 0.679 336 A CB -0.872 17.371 19.000 -1.261 0.000 0.795 336 A HN 0.386 nan 8.150 nan 0.000 0.458 337 G N -1.483 106.791 108.800 -0.877 0.000 2.448 337 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.219 337 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.219 337 G C 0.890 175.091 174.900 -1.166 0.000 1.127 337 G CA 0.868 44.950 45.100 -1.697 0.000 0.766 337 G HN 0.496 nan 8.290 nan 0.000 0.552 338 F N -0.624 119.143 119.950 -0.304 0.000 2.639 338 F HA 0.381 4.908 4.527 -0.000 0.000 0.302 338 F C 1.770 177.485 175.800 -0.142 0.000 1.097 338 F CA -0.725 57.178 58.000 -0.162 0.000 1.294 338 F CB 0.407 39.372 39.000 -0.057 0.000 1.027 338 F HN 0.033 nan 8.300 nan 0.000 0.550 339 L N 0.076 121.245 121.223 -0.090 0.000 2.046 339 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 339 L C 0.737 177.594 176.870 -0.022 0.000 1.077 339 L CA 1.805 56.614 54.840 -0.052 0.000 0.747 339 L CB -0.273 41.728 42.059 -0.097 0.000 0.896 339 L HN -0.020 nan 8.230 nan 0.000 0.432 340 N N -1.275 117.392 118.700 -0.054 0.000 2.469 340 N HA 0.418 5.157 4.740 -0.000 0.000 0.286 340 N C -2.597 172.892 175.510 -0.035 0.000 1.275 340 N CA -1.410 51.629 53.050 -0.018 0.000 0.790 340 N CB 1.080 39.571 38.487 0.007 0.000 1.446 340 N HN -0.157 nan 8.380 nan 0.000 0.501 341 P HA 0.091 nan 4.420 nan 0.000 0.275 341 P C -0.275 177.015 177.300 -0.017 0.000 1.227 341 P CA -0.032 63.067 63.100 -0.002 0.000 0.781 341 P CB 0.596 32.305 31.700 0.014 0.000 0.906 342 S N 3.034 118.717 115.700 -0.028 0.000 2.562 342 S HA 0.302 4.771 4.470 -0.000 0.000 0.281 342 S C -2.077 172.530 174.600 0.011 0.000 1.333 342 S CA -0.934 57.253 58.200 -0.021 0.000 1.052 342 S CB -0.655 62.527 63.200 -0.029 0.000 0.884 342 S HN 0.216 nan 8.310 nan 0.000 0.506 343 P HA 0.402 nan 4.420 nan 0.000 0.284 343 P C -1.108 176.222 177.300 0.051 0.000 1.253 343 P CA -0.526 62.598 63.100 0.040 0.000 0.800 343 P CB 1.317 33.042 31.700 0.042 0.000 0.961 344 S N 0.504 116.261 115.700 0.095 0.000 2.732 344 S HA 0.794 5.264 4.470 -0.000 0.000 0.293 344 S C -0.963 173.744 174.600 0.179 0.000 1.159 344 S CA -0.730 57.543 58.200 0.122 0.000 0.847 344 S CB 1.075 64.330 63.200 0.092 0.000 1.169 344 S HN 0.140 nan 8.310 nan 0.000 0.501 345 V N 1.582 121.598 119.914 0.171 0.000 2.709 345 V HA 0.651 4.771 4.120 -0.000 0.000 0.308 345 V C -1.784 174.448 176.094 0.230 0.000 1.062 345 V CA -0.584 61.783 62.300 0.111 0.000 0.901 345 V CB 1.583 33.418 31.823 0.019 0.000 1.003 345 V HN 0.931 nan 8.190 nan 0.000 0.425 346 Y N 3.308 123.613 120.300 0.008 0.000 2.386 346 Y HA 0.677 5.227 4.550 -0.000 0.000 0.334 346 Y C -0.618 175.230 175.900 -0.087 0.000 1.002 346 Y CA -0.823 57.330 58.100 0.088 0.000 1.068 346 Y CB 1.564 40.181 38.460 0.261 0.000 1.203 346 Y HN 0.781 nan 8.280 nan 0.000 0.443 347 H N 5.317 124.021 119.070 -0.610 0.000 2.517 347 H HA 0.364 4.920 4.556 0.000 0.000 0.317 347 H C -0.589 174.246 175.328 -0.822 0.000 1.080 347 H CA -0.653 55.073 56.048 -0.536 0.000 1.301 347 H CB 0.987 30.569 29.762 -0.300 0.000 1.425 347 H HN 0.520 nan 8.280 nan 0.000 0.471 348 L N 3.941 124.925 121.223 -0.398 0.000 2.462 348 L HA 0.028 4.368 4.340 -0.000 0.000 0.272 348 L C 0.673 177.461 176.870 -0.137 0.000 1.166 348 L CA -0.001 54.693 54.840 -0.244 0.000 0.880 348 L CB 0.085 42.092 42.059 -0.086 0.000 1.142 348 L HN 0.613 nan 8.230 nan 0.000 0.473 349 K N 0.000 120.354 120.400 -0.077 0.000 2.780 349 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 349 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 349 K CB 0.000 32.524 32.500 0.039 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543