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 1ot3_1_F DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQXXXXXCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.711 174.700 0.018 0.000 1.109 12 T CA 0.000 62.101 62.100 0.002 0.000 1.349 12 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 13 K N 1.366 121.772 120.400 0.010 0.000 2.455 13 K HA 0.282 4.602 4.320 -0.000 0.000 0.269 13 K C -0.519 176.137 176.600 0.093 0.000 0.972 13 K CA -0.229 56.084 56.287 0.044 0.000 0.938 13 K CB 0.099 32.628 32.500 0.048 0.000 0.931 13 K HN 0.436 nan 8.250 nan 0.000 0.507 14 Y N 0.848 121.152 120.300 0.007 0.000 2.425 14 Y HA 0.169 4.719 4.550 -0.000 0.000 0.331 14 Y C 0.598 176.529 175.900 0.052 0.000 1.157 14 Y CA 0.337 58.451 58.100 0.024 0.000 1.372 14 Y CB 0.335 38.810 38.460 0.026 0.000 1.253 14 Y HN 0.815 nan 8.280 nan 0.000 0.536 15 A N 3.926 126.361 122.820 -0.642 0.000 2.832 15 A HA -0.313 4.006 4.320 -0.000 0.000 0.280 15 A C 0.495 177.971 177.584 -0.181 0.000 1.464 15 A CA 1.069 52.785 52.037 -0.534 0.000 0.804 15 A CB -2.339 16.223 19.000 -0.730 0.000 1.020 15 A HN 0.827 nan 8.150 nan 0.000 0.563 16 E N -0.479 119.636 120.200 -0.142 0.000 1.893 16 E HA 0.429 4.779 4.350 -0.000 0.000 0.269 16 E C 1.151 177.639 176.600 -0.187 0.000 1.129 16 E CA 0.633 56.907 56.400 -0.210 0.000 0.904 16 E CB -0.608 28.965 29.700 -0.211 0.000 1.077 16 E HN 1.552 nan 8.360 nan 0.000 0.407 17 G N 2.934 111.645 108.800 -0.148 0.000 2.200 17 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.145 17 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.145 17 G C 0.583 175.458 174.900 -0.042 0.000 1.021 17 G CA 0.127 45.174 45.100 -0.089 0.000 0.720 17 G HN 0.567 nan 8.290 nan 0.000 0.494 18 T N -2.383 112.152 114.554 -0.033 0.000 3.145 18 T HA 0.455 4.805 4.350 -0.000 0.000 0.281 18 T C 0.172 174.881 174.700 0.014 0.000 1.003 18 T CA -0.054 62.035 62.100 -0.019 0.000 0.901 18 T CB 0.672 69.508 68.868 -0.053 0.000 1.112 18 T HN 0.121 nan 8.240 nan 0.000 0.535 19 Q N 2.869 122.699 119.800 0.050 0.000 2.333 19 Q HA 0.445 4.785 4.340 -0.000 0.000 0.265 19 Q C -2.237 173.815 176.000 0.086 0.000 0.989 19 Q CA -2.141 53.709 55.803 0.077 0.000 0.842 19 Q CB 2.508 31.320 28.738 0.124 0.000 1.262 19 Q HN 0.309 nan 8.270 nan 0.000 0.451 20 P HA 0.149 nan 4.420 nan 0.000 0.338 20 P C -0.460 176.936 177.300 0.160 0.000 1.417 20 P CA -0.332 62.841 63.100 0.120 0.000 0.868 20 P CB 0.467 32.234 31.700 0.111 0.000 2.131 21 F N 0.467 120.436 119.950 0.032 0.000 2.368 21 F HA 0.251 4.778 4.527 -0.000 0.000 0.362 21 F C -0.027 175.789 175.800 0.027 0.000 1.137 21 F CA 0.062 58.080 58.000 0.031 0.000 1.161 21 F CB -0.158 38.858 39.000 0.026 0.000 1.265 21 F HN -0.050 nan 8.300 nan 0.000 0.530 22 T N 5.336 119.788 114.554 -0.171 0.000 2.799 22 T HA 0.498 4.848 4.350 -0.000 0.000 0.286 22 T C -0.539 174.065 174.700 -0.161 0.000 0.973 22 T CA -0.501 61.542 62.100 -0.096 0.000 1.035 22 T CB 1.364 70.206 68.868 -0.043 0.000 0.932 22 T HN 0.195 nan 8.240 nan 0.000 0.469 23 V N 5.090 124.971 119.914 -0.054 0.000 2.409 23 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 23 V C -0.296 175.792 176.094 -0.011 0.000 1.020 23 V CA -0.862 61.419 62.300 -0.032 0.000 0.848 23 V CB 1.307 33.145 31.823 0.026 0.000 0.990 23 V HN 0.715 nan 8.190 nan 0.000 0.430 24 L N 5.716 126.945 121.223 0.010 0.000 2.265 24 L HA 0.520 4.860 4.340 -0.000 0.000 0.289 24 L C -0.464 176.455 176.870 0.081 0.000 1.033 24 L CA -0.553 54.324 54.840 0.061 0.000 0.814 24 L CB 1.212 43.331 42.059 0.101 0.000 1.203 24 L HN 0.401 nan 8.230 nan 0.000 0.423 25 I N 3.703 124.332 120.570 0.099 0.000 2.281 25 I HA 0.210 4.380 4.170 -0.000 0.000 0.293 25 I C 0.456 176.673 176.117 0.167 0.000 1.085 25 I CA -0.150 61.225 61.300 0.125 0.000 1.257 25 I CB 0.141 38.229 38.000 0.148 0.000 1.430 25 I HN 0.582 nan 8.210 nan 0.000 0.489 26 E N 4.264 124.575 120.200 0.184 0.000 2.248 26 E HA 0.818 5.168 4.350 -0.000 0.000 0.272 26 E C 0.338 177.126 176.600 0.313 0.000 1.008 26 E CA -0.530 56.038 56.400 0.280 0.000 0.856 26 E CB 2.631 32.463 29.700 0.220 0.000 1.120 26 E HN 0.750 nan 8.360 nan 0.000 0.397 27 G N 1.379 110.384 108.800 0.341 0.000 2.361 27 G HA2 0.030 3.990 3.960 -0.000 0.000 0.299 27 G HA3 0.030 3.990 3.960 -0.000 0.000 0.299 27 G C -0.746 174.161 174.900 0.012 0.000 1.544 27 G CA -0.919 44.294 45.100 0.189 0.000 0.860 27 G HN 0.332 nan 8.290 nan 0.000 0.610 28 N N -0.683 117.925 118.700 -0.153 0.000 2.288 28 N HA 0.211 4.950 4.740 -0.000 0.000 0.237 28 N C 0.711 176.285 175.510 0.107 0.000 1.311 28 N CA -0.435 52.541 53.050 -0.122 0.000 0.909 28 N CB 0.389 38.836 38.487 -0.066 0.000 1.167 28 N HN 0.425 nan 8.380 nan 0.000 0.476 29 I N 0.962 121.649 120.570 0.195 0.000 2.483 29 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 29 I C 1.246 177.452 176.117 0.147 0.000 1.112 29 I CA 0.465 61.913 61.300 0.246 0.000 1.350 29 I CB -0.224 37.975 38.000 0.332 0.000 1.419 29 I HN 0.777 nan 8.210 nan 0.000 0.523 30 G N 3.937 112.805 108.800 0.113 0.000 2.145 30 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.176 30 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.176 30 G C 0.534 175.459 174.900 0.042 0.000 1.013 30 G CA 0.122 45.262 45.100 0.066 0.000 0.689 30 G HN 0.698 nan 8.290 nan 0.000 0.506 31 S N -0.411 115.316 115.700 0.044 0.000 2.577 31 S HA 0.470 4.940 4.470 -0.000 0.000 0.219 31 S C 1.717 176.317 174.600 -0.000 0.000 0.962 31 S CA 0.838 59.043 58.200 0.008 0.000 0.921 31 S CB 0.561 63.762 63.200 0.003 0.000 0.789 31 S HN 2.256 nan 8.310 nan 0.000 0.497 32 G N 1.729 110.544 108.800 0.025 0.000 2.289 32 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.280 32 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.280 32 G C 0.496 175.431 174.900 0.059 0.000 1.089 32 G CA 0.452 45.571 45.100 0.031 0.000 0.939 32 G HN 0.528 nan 8.290 nan 0.000 0.499 33 K N -1.044 119.403 120.400 0.079 0.000 2.137 33 K HA 0.018 4.338 4.320 -0.000 0.000 0.202 33 K C 2.650 179.330 176.600 0.134 0.000 1.052 33 K CA 1.400 57.761 56.287 0.122 0.000 0.961 33 K CB -0.080 32.495 32.500 0.124 0.000 0.741 33 K HN 0.330 nan 8.250 nan 0.000 0.452 34 T N 0.910 115.515 114.554 0.086 0.000 2.708 34 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 34 T C 1.871 176.595 174.700 0.041 0.000 1.037 34 T CA 1.797 63.932 62.100 0.058 0.000 1.146 34 T CB -0.281 68.609 68.868 0.037 0.000 0.865 34 T HN 0.255 nan 8.240 nan 0.000 0.435 35 T N 0.959 115.530 114.554 0.028 0.000 2.674 35 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 35 T C 1.642 176.264 174.700 -0.130 0.000 1.039 35 T CA 1.250 63.334 62.100 -0.027 0.000 1.150 35 T CB -0.608 68.252 68.868 -0.013 0.000 0.864 35 T HN 0.413 nan 8.240 nan 0.000 0.427 36 Y N 1.752 121.931 120.300 -0.201 0.000 2.193 36 Y HA -0.097 4.453 4.550 -0.000 0.000 0.285 36 Y C 1.979 177.855 175.900 -0.040 0.000 1.166 36 Y CA 1.001 58.942 58.100 -0.265 0.000 1.181 36 Y CB -0.531 37.903 38.460 -0.043 0.000 0.976 36 Y HN 0.152 nan 8.280 nan 0.000 0.520 37 L N -0.335 120.952 121.223 0.107 0.000 2.217 37 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 37 L C 1.666 178.653 176.870 0.194 0.000 1.107 37 L CA 1.237 56.196 54.840 0.199 0.000 0.783 37 L CB -0.550 41.578 42.059 0.115 0.000 0.919 37 L HN 0.201 nan 8.230 nan 0.000 0.442 38 N N -0.608 118.105 118.700 0.021 0.000 2.443 38 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 38 N C 1.576 177.075 175.510 -0.018 0.000 1.037 38 N CA 0.807 53.862 53.050 0.008 0.000 0.896 38 N CB -0.287 38.194 38.487 -0.009 0.000 0.959 38 N HN 0.434 nan 8.380 nan 0.000 0.442 39 H N -1.744 117.165 119.070 -0.269 0.000 2.518 39 H HA -0.043 4.513 4.556 -0.000 0.000 0.289 39 H C 0.274 175.113 175.328 -0.815 0.000 1.051 39 H CA 0.608 56.296 56.048 -0.600 0.000 1.280 39 H CB 0.042 29.285 29.762 -0.866 0.000 1.380 39 H HN 0.286 nan 8.280 nan 0.000 0.566 40 F N -0.432 119.424 119.950 -0.158 0.000 2.639 40 F HA 0.136 4.663 4.527 -0.000 0.000 0.302 40 F C 1.802 177.524 175.800 -0.129 0.000 1.097 40 F CA -0.204 57.705 58.000 -0.151 0.000 1.294 40 F CB 0.394 39.382 39.000 -0.019 0.000 1.027 40 F HN 0.006 nan 8.300 nan 0.000 0.550 41 E N 2.314 122.498 120.200 -0.026 0.000 2.017 41 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 41 E C 1.998 178.578 176.600 -0.034 0.000 0.997 41 E CA 1.906 58.298 56.400 -0.014 0.000 0.804 41 E CB -0.113 29.565 29.700 -0.037 0.000 0.757 41 E HN 0.441 nan 8.360 nan 0.000 0.448 42 K N -0.732 119.578 120.400 -0.150 0.000 2.519 42 K HA -0.148 4.172 4.320 -0.000 0.000 0.196 42 K C 0.811 177.501 176.600 0.150 0.000 1.041 42 K CA 1.258 57.501 56.287 -0.073 0.000 0.954 42 K CB -0.282 32.123 32.500 -0.158 0.000 0.774 42 K HN 0.355 nan 8.250 nan 0.000 0.480 43 Y N 0.881 121.208 120.300 0.046 0.000 2.658 43 Y HA 0.237 4.787 4.550 -0.000 0.000 0.276 43 Y C 0.706 176.648 175.900 0.070 0.000 1.167 43 Y CA -0.837 57.299 58.100 0.060 0.000 1.230 43 Y CB 0.541 39.054 38.460 0.089 0.000 1.144 43 Y HN -0.053 nan 8.280 nan 0.000 0.529 44 K N 0.807 121.320 120.400 0.189 0.000 2.632 44 K HA -0.016 4.304 4.320 -0.000 0.000 0.196 44 K C 0.589 177.245 176.600 0.093 0.000 1.023 44 K CA 0.187 56.547 56.287 0.122 0.000 1.098 44 K CB 0.040 32.587 32.500 0.079 0.000 0.862 44 K HN 0.465 nan 8.250 nan 0.000 0.504 45 N N 0.290 119.051 118.700 0.101 0.000 2.407 45 N HA -0.018 4.722 4.740 -0.000 0.000 0.182 45 N C 0.240 175.782 175.510 0.052 0.000 1.079 45 N CA 0.786 53.874 53.050 0.065 0.000 0.882 45 N CB 0.680 39.201 38.487 0.057 0.000 1.106 45 N HN 0.198 nan 8.380 nan 0.000 0.461 46 D N -0.154 120.283 120.400 0.062 0.000 2.454 46 D HA 0.281 4.921 4.640 -0.000 0.000 0.214 46 D C 0.209 176.543 176.300 0.058 0.000 1.088 46 D CA 0.258 54.281 54.000 0.038 0.000 0.855 46 D CB 1.353 42.153 40.800 -0.001 0.000 1.025 46 D HN 0.143 nan 8.370 nan 0.000 0.502 47 I N 0.238 120.863 120.570 0.093 0.000 2.646 47 I HA 0.297 4.467 4.170 -0.000 0.000 0.299 47 I C -0.728 175.433 176.117 0.073 0.000 1.036 47 I CA -1.222 60.135 61.300 0.095 0.000 1.074 47 I CB 2.506 40.596 38.000 0.150 0.000 1.258 47 I HN -0.094 nan 8.210 nan 0.000 0.430 48 C N 7.110 126.437 119.300 0.046 0.000 2.246 48 C HA 0.443 4.903 4.460 -0.000 0.000 0.329 48 C C -0.198 174.793 174.990 0.002 0.000 1.221 48 C CA -0.502 58.532 59.018 0.025 0.000 1.697 48 C CB -0.359 27.392 27.740 0.019 0.000 2.312 48 C HN 0.595 nan 8.230 nan 0.000 0.509 49 L N 8.098 129.324 121.223 0.005 0.000 2.265 49 L HA 0.535 4.875 4.340 -0.000 0.000 0.289 49 L C -0.903 175.951 176.870 -0.027 0.000 1.033 49 L CA -0.039 54.790 54.840 -0.018 0.000 0.814 49 L CB 1.049 43.117 42.059 0.015 0.000 1.203 49 L HN 0.719 nan 8.230 nan 0.000 0.423 50 L N 5.530 126.724 121.223 -0.047 0.000 2.337 50 L HA 0.293 4.633 4.340 -0.000 0.000 0.269 50 L C 0.739 177.571 176.870 -0.064 0.000 1.018 50 L CA -0.476 54.329 54.840 -0.057 0.000 0.876 50 L CB 1.686 43.704 42.059 -0.070 0.000 1.236 50 L HN 0.633 nan 8.230 nan 0.000 0.436 51 T N -1.336 113.178 114.554 -0.065 0.000 2.766 51 T HA 0.205 4.555 4.350 -0.000 0.000 0.295 51 T C 0.309 174.936 174.700 -0.122 0.000 1.024 51 T CA -0.788 61.269 62.100 -0.071 0.000 1.018 51 T CB 0.944 69.770 68.868 -0.069 0.000 1.002 51 T HN 0.406 nan 8.240 nan 0.000 0.532 52 E N 1.906 122.021 120.200 -0.142 0.000 2.415 52 E HA 0.081 4.431 4.350 -0.000 0.000 0.263 52 E C -1.874 174.429 176.600 -0.495 0.000 0.995 52 E CA -1.544 54.699 56.400 -0.262 0.000 0.915 52 E CB 0.374 29.939 29.700 -0.227 0.000 0.951 52 E HN 0.461 nan 8.360 nan 0.000 0.449 53 P HA -0.072 nan 4.420 nan 0.000 0.299 53 P C 0.635 177.125 177.300 -1.351 0.000 1.515 53 P CA 0.262 62.871 63.100 -0.819 0.000 0.770 53 P CB -0.030 31.328 31.700 -0.570 0.000 1.614 54 V N 0.809 120.067 119.914 -1.093 0.000 2.469 54 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 54 V C 2.476 178.371 176.094 -0.332 0.000 1.064 54 V CA 1.998 63.865 62.300 -0.723 0.000 1.066 54 V CB -0.968 30.654 31.823 -0.335 0.000 0.667 54 V HN 0.403 nan 8.190 nan 0.000 0.461 55 E N 1.135 121.168 120.200 -0.280 0.000 2.274 55 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 55 E C 1.781 178.340 176.600 -0.069 0.000 0.996 55 E CA 1.122 57.445 56.400 -0.127 0.000 0.840 55 E CB -0.165 29.472 29.700 -0.105 0.000 0.772 55 E HN 0.629 nan 8.360 nan 0.000 0.491 56 K N -0.032 120.294 120.400 -0.122 0.000 2.078 56 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 56 K C 2.100 178.923 176.600 0.370 0.000 1.043 56 K CA 0.922 57.265 56.287 0.093 0.000 0.960 56 K CB -0.206 32.337 32.500 0.073 0.000 0.761 56 K HN 0.108 nan 8.250 nan 0.000 0.448 57 W N 1.880 123.337 121.300 0.261 0.000 2.350 57 W HA -0.041 4.619 4.660 -0.000 0.000 0.289 57 W C 1.944 178.591 176.519 0.212 0.000 1.215 57 W CA 0.452 58.016 57.345 0.365 0.000 1.236 57 W CB -0.836 28.853 29.460 0.382 0.000 1.130 57 W HN 0.146 nan 8.180 nan 0.000 0.541 58 R N 0.554 121.237 120.500 0.306 0.000 2.189 58 R HA -0.115 4.225 4.340 -0.000 0.000 0.218 58 R C -0.088 176.261 176.300 0.081 0.000 1.074 58 R CA 1.035 57.224 56.100 0.149 0.000 0.991 58 R CB -0.274 30.073 30.300 0.078 0.000 0.883 58 R HN -0.015 nan 8.270 nan 0.000 0.457 59 N N -0.258 118.500 118.700 0.096 0.000 2.640 59 N HA 0.118 4.858 4.740 -0.000 0.000 0.262 59 N C -1.904 173.637 175.510 0.052 0.000 1.174 59 N CA -0.384 52.693 53.050 0.044 0.000 0.791 59 N CB 1.802 40.304 38.487 0.024 0.000 1.279 59 N HN -0.180 nan 8.380 nan 0.000 0.535 60 V N 3.186 123.097 119.914 -0.004 0.000 2.239 60 V HA 0.353 4.473 4.120 -0.000 0.000 0.267 60 V C 0.148 176.189 176.094 -0.088 0.000 1.056 60 V CA -0.785 61.464 62.300 -0.085 0.000 0.830 60 V CB 0.043 31.684 31.823 -0.302 0.000 1.090 60 V HN 0.793 nan 8.190 nan 0.000 0.459 61 N N 3.318 121.991 118.700 -0.044 0.000 2.741 61 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 61 N C 1.145 176.633 175.510 -0.037 0.000 1.115 61 N CA 1.664 54.692 53.050 -0.036 0.000 0.724 61 N CB -1.207 37.253 38.487 -0.045 0.000 1.090 61 N HN 1.255 nan 8.380 nan 0.000 0.558 62 G N -3.507 105.271 108.800 -0.037 0.000 2.238 62 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 62 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 62 G C -0.048 174.814 174.900 -0.063 0.000 0.996 62 G CA -0.070 45.006 45.100 -0.040 0.000 0.632 62 G HN 0.515 nan 8.290 nan 0.000 0.503 63 V N 1.515 121.378 119.914 -0.085 0.000 2.509 63 V HA 0.596 4.716 4.120 -0.000 0.000 0.284 63 V C 0.223 176.238 176.094 -0.131 0.000 1.047 63 V CA -0.627 61.588 62.300 -0.141 0.000 0.952 63 V CB 1.709 33.428 31.823 -0.174 0.000 0.988 63 V HN 0.322 nan 8.190 nan 0.000 0.469 64 N N 3.996 122.593 118.700 -0.171 0.000 2.949 64 N HA 0.314 5.054 4.740 -0.000 0.000 0.243 64 N C 0.720 176.120 175.510 -0.184 0.000 1.113 64 N CA -0.187 52.795 53.050 -0.114 0.000 0.980 64 N CB 0.511 38.940 38.487 -0.096 0.000 1.256 64 N HN 0.672 nan 8.380 nan 0.000 0.508 65 L N 1.412 122.585 121.223 -0.084 0.000 2.083 65 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 65 L C 1.928 178.683 176.870 -0.192 0.000 1.083 65 L CA 0.721 55.535 54.840 -0.044 0.000 0.752 65 L CB -0.281 41.966 42.059 0.313 0.000 0.899 65 L HN 0.424 nan 8.230 nan 0.000 0.433 66 L N 0.095 121.269 121.223 -0.081 0.000 2.042 66 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 66 L C 2.450 179.130 176.870 -0.316 0.000 1.076 66 L CA 1.875 56.519 54.840 -0.327 0.000 0.749 66 L CB -0.454 41.681 42.059 0.126 0.000 0.893 66 L HN 0.248 nan 8.230 nan 0.000 0.432 67 E N -1.070 119.041 120.200 -0.148 0.000 2.216 67 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 67 E C 2.207 178.723 176.600 -0.139 0.000 0.988 67 E CA 0.580 56.932 56.400 -0.079 0.000 0.834 67 E CB -0.008 29.657 29.700 -0.059 0.000 0.772 67 E HN 0.569 nan 8.360 nan 0.000 0.479 68 L N 0.670 121.727 121.223 -0.277 0.000 2.072 68 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 68 L C 2.746 179.535 176.870 -0.136 0.000 1.079 68 L CA 0.653 55.288 54.840 -0.342 0.000 0.752 68 L CB -0.415 41.104 42.059 -0.900 0.000 0.906 68 L HN 0.314 nan 8.230 nan 0.000 0.436 69 M N -0.541 118.905 119.600 -0.256 0.000 2.149 69 M HA -0.278 4.202 4.480 -0.000 0.000 0.261 69 M C 2.150 178.328 176.300 -0.203 0.000 1.064 69 M CA 2.102 57.247 55.300 -0.259 0.000 1.102 69 M CB -0.581 31.549 32.600 -0.782 0.000 1.369 69 M HN 0.218 nan 8.290 nan 0.000 0.408 70 Y N -0.061 120.146 120.300 -0.155 0.000 2.286 70 Y HA -0.143 4.407 4.550 -0.000 0.000 0.293 70 Y C 2.653 178.515 175.900 -0.064 0.000 1.124 70 Y CA 1.151 59.182 58.100 -0.114 0.000 1.178 70 Y CB -0.100 38.283 38.460 -0.128 0.000 1.010 70 Y HN 0.273 nan 8.280 nan 0.000 0.536 71 K N 0.003 120.463 120.400 0.100 0.000 2.057 71 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 71 K C 0.003 176.658 176.600 0.092 0.000 1.050 71 K CA 1.717 58.046 56.287 0.069 0.000 0.935 71 K CB 0.118 32.634 32.500 0.028 0.000 0.715 71 K HN 0.061 nan 8.250 nan 0.000 0.439 72 D N -0.453 120.028 120.400 0.135 0.000 2.517 72 D HA 0.194 4.834 4.640 -0.000 0.000 0.263 72 D C -2.301 174.099 176.300 0.167 0.000 1.233 72 D CA -1.964 52.133 54.000 0.163 0.000 0.849 72 D CB 1.514 42.453 40.800 0.232 0.000 1.261 72 D HN -0.103 nan 8.370 nan 0.000 0.516 73 P HA -0.169 nan 4.420 nan 0.000 0.214 73 P C 0.999 178.349 177.300 0.084 0.000 1.163 73 P CA 1.358 64.515 63.100 0.095 0.000 0.889 73 P CB 0.457 32.211 31.700 0.089 0.000 0.790 74 K N -0.630 119.806 120.400 0.060 0.000 2.360 74 K HA -0.136 4.184 4.320 -0.000 0.000 0.201 74 K C 1.956 178.540 176.600 -0.026 0.000 1.046 74 K CA 1.202 57.505 56.287 0.027 0.000 0.940 74 K CB -0.283 32.229 32.500 0.020 0.000 0.748 74 K HN 0.166 nan 8.250 nan 0.000 0.465 75 K N -1.730 118.641 120.400 -0.048 0.000 2.329 75 K HA 0.039 4.359 4.320 -0.000 0.000 0.198 75 K C 0.693 177.027 176.600 -0.444 0.000 1.085 75 K CA 0.265 56.400 56.287 -0.253 0.000 0.961 75 K CB 0.257 32.584 32.500 -0.288 0.000 0.971 75 K HN 0.127 nan 8.250 nan 0.000 0.502 76 W N -0.035 121.270 121.300 0.008 0.000 2.975 76 W HA 0.356 5.016 4.660 -0.000 0.000 0.316 76 W C 1.671 178.225 176.519 0.058 0.000 1.131 76 W CA 0.068 57.423 57.345 0.017 0.000 1.624 76 W CB 0.517 29.969 29.460 -0.013 0.000 1.038 76 W HN 0.074 nan 8.180 nan 0.000 0.571 77 A N 0.722 123.665 122.820 0.206 0.000 1.908 77 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 77 A C 1.943 179.639 177.584 0.187 0.000 1.181 77 A CA 2.209 54.371 52.037 0.210 0.000 0.627 77 A CB -0.663 18.430 19.000 0.155 0.000 0.818 77 A HN 0.222 nan 8.150 nan 0.000 0.445 78 M N 0.701 120.361 119.600 0.101 0.000 2.065 78 M HA -0.053 4.427 4.480 -0.000 0.000 0.259 78 M C -0.783 175.534 176.300 0.028 0.000 1.071 78 M CA 2.128 57.455 55.300 0.045 0.000 1.109 78 M CB -1.235 31.364 32.600 -0.001 0.000 1.313 78 M HN 0.259 nan 8.290 nan 0.000 0.408 79 P HA -0.146 nan 4.420 nan 0.000 0.217 79 P C 1.781 179.151 177.300 0.116 0.000 1.151 79 P CA 1.299 64.445 63.100 0.077 0.000 0.828 79 P CB -0.533 31.251 31.700 0.140 0.000 0.788 80 F N 1.755 121.740 119.950 0.059 0.000 2.102 80 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 80 F C 2.255 177.961 175.800 -0.157 0.000 1.105 80 F CA 1.665 59.651 58.000 -0.022 0.000 1.239 80 F CB -0.950 38.030 39.000 -0.033 0.000 0.991 80 F HN -0.217 nan 8.300 nan 0.000 0.474 81 Q N -0.229 119.378 119.800 -0.322 0.000 2.291 81 Q HA -0.145 4.195 4.340 -0.000 0.000 0.205 81 Q C 2.503 178.263 176.000 -0.401 0.000 0.970 81 Q CA 1.280 56.818 55.803 -0.441 0.000 0.876 81 Q CB -0.647 28.022 28.738 -0.115 0.000 0.935 81 Q HN 0.469 nan 8.270 nan 0.000 0.455 82 S N -0.407 115.115 115.700 -0.297 0.000 2.371 82 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 82 S C 1.742 176.152 174.600 -0.316 0.000 1.029 82 S CA 0.504 58.508 58.200 -0.326 0.000 0.978 82 S CB -0.140 62.905 63.200 -0.258 0.000 0.833 82 S HN 0.434 nan 8.310 nan 0.000 0.466 83 Y N 2.042 122.091 120.300 -0.419 0.000 2.200 83 Y HA 0.008 4.558 4.550 -0.000 0.000 0.290 83 Y C 2.233 177.839 175.900 -0.491 0.000 1.137 83 Y CA 1.001 58.877 58.100 -0.374 0.000 1.163 83 Y CB -0.811 37.485 38.460 -0.274 0.000 0.988 83 Y HN 0.083 nan 8.280 nan 0.000 0.518 84 V N -0.351 119.010 119.914 -0.921 0.000 2.287 84 V HA -0.371 3.749 4.120 -0.000 0.000 0.248 84 V C 2.290 178.063 176.094 -0.535 0.000 1.053 84 V CA 2.552 64.183 62.300 -1.115 0.000 1.027 84 V CB -1.079 29.880 31.823 -1.441 0.000 0.646 84 V HN 0.471 nan 8.190 nan 0.000 0.447 85 T N 0.233 114.531 114.554 -0.427 0.000 2.684 85 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 85 T C 1.833 176.395 174.700 -0.230 0.000 1.036 85 T CA 1.966 63.913 62.100 -0.255 0.000 1.148 85 T CB -0.382 68.286 68.868 -0.334 0.000 0.863 85 T HN 0.303 nan 8.240 nan 0.000 0.436 86 L N 1.689 122.731 121.223 -0.303 0.000 1.970 86 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 86 L C 2.835 179.591 176.870 -0.190 0.000 1.071 86 L CA 2.635 57.334 54.840 -0.234 0.000 0.751 86 L CB -1.500 40.434 42.059 -0.208 0.000 0.889 86 L HN 0.481 nan 8.230 nan 0.000 0.432 87 T N -3.330 111.045 114.554 -0.299 0.000 2.737 87 T HA -0.275 4.075 4.350 -0.000 0.000 0.269 87 T C 1.891 176.557 174.700 -0.057 0.000 1.040 87 T CA 1.781 63.779 62.100 -0.169 0.000 1.142 87 T CB -0.516 68.331 68.868 -0.034 0.000 0.861 87 T HN 0.267 nan 8.240 nan 0.000 0.456 88 M N 0.647 120.223 119.600 -0.041 0.000 2.229 88 M HA 0.204 4.684 4.480 -0.000 0.000 0.264 88 M C 2.348 178.676 176.300 0.046 0.000 1.063 88 M CA 0.994 56.293 55.300 -0.001 0.000 1.114 88 M CB -1.111 31.522 32.600 0.056 0.000 1.387 88 M HN 0.343 nan 8.290 nan 0.000 0.420 89 L N -0.430 120.826 121.223 0.055 0.000 2.179 89 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 89 L C 2.161 179.083 176.870 0.087 0.000 1.096 89 L CA 0.769 55.674 54.840 0.107 0.000 0.779 89 L CB -0.408 41.689 42.059 0.062 0.000 0.922 89 L HN 0.370 nan 8.230 nan 0.000 0.443 90 Q N -0.929 118.888 119.800 0.028 0.000 2.541 90 Q HA -0.059 4.281 4.340 -0.000 0.000 0.215 90 Q C 1.638 177.647 176.000 0.014 0.000 0.977 90 Q CA 0.768 56.590 55.803 0.031 0.000 0.934 90 Q CB 0.157 28.896 28.738 0.002 0.000 0.988 90 Q HN 0.412 nan 8.270 nan 0.000 0.521 91 S N -1.071 114.619 115.700 -0.018 0.000 2.665 91 S HA 0.051 4.521 4.470 -0.000 0.000 0.240 91 S C 1.303 175.867 174.600 -0.060 0.000 1.081 91 S CA -0.297 57.860 58.200 -0.072 0.000 0.887 91 S CB 0.155 63.260 63.200 -0.157 0.000 0.805 91 S HN 0.408 nan 8.310 nan 0.000 0.486 92 H N 2.405 121.487 119.070 0.019 0.000 2.545 92 H HA 0.046 4.602 4.556 -0.000 0.000 0.282 92 H C 0.971 176.302 175.328 0.005 0.000 1.020 92 H CA 1.608 57.662 56.048 0.010 0.000 1.243 92 H CB -0.008 29.760 29.762 0.011 0.000 1.377 92 H HN 0.508 nan 8.280 nan 0.000 0.581 93 T N -2.615 112.016 114.554 0.129 0.000 3.672 93 T HA 0.615 4.965 4.350 -0.000 0.000 0.296 93 T C 0.264 174.996 174.700 0.054 0.000 0.979 93 T CA -0.286 61.857 62.100 0.071 0.000 1.013 93 T CB -0.008 68.916 68.868 0.094 0.000 1.184 93 T HN 0.275 nan 8.240 nan 0.000 0.477 94 A N 2.648 125.494 122.820 0.043 0.000 2.286 94 A HA 0.791 5.111 4.320 -0.000 0.000 0.286 94 A C -2.335 175.261 177.584 0.021 0.000 1.097 94 A CA -1.882 50.177 52.037 0.036 0.000 0.821 94 A CB 0.144 19.155 19.000 0.019 0.000 1.076 94 A HN 0.376 nan 8.150 nan 0.000 0.490 95 P HA 0.170 nan 4.420 nan 0.000 0.271 95 P C -0.494 176.816 177.300 0.016 0.000 1.233 95 P CA 0.437 63.548 63.100 0.018 0.000 0.764 95 P CB 0.784 32.498 31.700 0.024 0.000 0.825 96 T N 2.408 116.971 114.554 0.016 0.000 2.876 96 T HA 0.344 4.694 4.350 -0.000 0.000 0.289 96 T C 0.643 175.356 174.700 0.020 0.000 1.014 96 T CA -0.711 61.401 62.100 0.020 0.000 0.986 96 T CB 0.480 69.363 68.868 0.024 0.000 1.021 96 T HN 0.429 nan 8.240 nan 0.000 0.458 97 N N 2.767 121.480 118.700 0.022 0.000 2.235 97 N HA 0.170 4.910 4.740 -0.000 0.000 0.231 97 N C -0.079 175.445 175.510 0.023 0.000 1.177 97 N CA -0.608 52.454 53.050 0.021 0.000 0.874 97 N CB 0.513 39.011 38.487 0.018 0.000 1.097 97 N HN 0.317 nan 8.380 nan 0.000 0.518 98 K N 0.573 120.991 120.400 0.029 0.000 2.531 98 K HA 0.421 4.741 4.320 -0.000 0.000 0.265 98 K C 0.706 177.331 176.600 0.040 0.000 1.045 98 K CA -0.615 55.692 56.287 0.033 0.000 1.040 98 K CB 0.775 33.299 32.500 0.040 0.000 1.436 98 K HN -0.196 nan 8.250 nan 0.000 0.571 99 K N -0.104 120.324 120.400 0.046 0.000 2.440 99 K HA 0.266 4.586 4.320 -0.000 0.000 0.207 99 K C -0.359 176.298 176.600 0.094 0.000 1.112 99 K CA -0.176 56.145 56.287 0.057 0.000 1.036 99 K CB 0.364 32.882 32.500 0.030 0.000 0.935 99 K HN 0.276 nan 8.250 nan 0.000 0.564 100 L N 0.698 121.976 121.223 0.092 0.000 2.464 100 L HA 0.422 4.762 4.340 -0.000 0.000 0.266 100 L C -1.413 175.511 176.870 0.090 0.000 0.965 100 L CA -0.381 54.536 54.840 0.130 0.000 0.833 100 L CB 1.899 44.029 42.059 0.118 0.000 1.296 100 L HN -0.197 nan 8.230 nan 0.000 0.405 101 K N 4.958 125.409 120.400 0.084 0.000 2.316 101 K HA 0.719 5.039 4.320 -0.000 0.000 0.251 101 K C -1.657 174.939 176.600 -0.006 0.000 0.934 101 K CA -0.620 55.686 56.287 0.030 0.000 0.802 101 K CB 1.598 34.114 32.500 0.027 0.000 1.171 101 K HN 0.674 nan 8.250 nan 0.000 0.426 102 I N 4.369 124.907 120.570 -0.053 0.000 2.498 102 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 102 I C -0.751 175.317 176.117 -0.081 0.000 1.032 102 I CA -0.776 60.462 61.300 -0.105 0.000 1.073 102 I CB 2.068 39.916 38.000 -0.254 0.000 1.251 102 I HN 0.531 nan 8.210 nan 0.000 0.426 103 M N 5.001 124.567 119.600 -0.057 0.000 2.395 103 M HA 0.329 4.809 4.480 -0.000 0.000 0.307 103 M C -0.536 175.764 176.300 -0.001 0.000 1.091 103 M CA -0.538 54.733 55.300 -0.048 0.000 0.919 103 M CB 2.505 35.057 32.600 -0.080 0.000 1.662 103 M HN 0.455 nan 8.290 nan 0.000 0.440 104 E N 4.628 124.830 120.200 0.005 0.000 2.105 104 E HA 0.262 4.612 4.350 -0.000 0.000 0.285 104 E C -0.652 176.005 176.600 0.095 0.000 1.055 104 E CA -0.140 56.294 56.400 0.057 0.000 0.843 104 E CB 0.540 30.263 29.700 0.038 0.000 1.067 104 E HN 0.486 nan 8.360 nan 0.000 0.398 105 R N 1.081 121.677 120.500 0.160 0.000 3.787 105 R HA -0.163 4.177 4.340 -0.000 0.000 0.522 105 R C -0.678 175.741 176.300 0.199 0.000 0.298 105 R CA 0.950 57.187 56.100 0.228 0.000 1.623 105 R CB -1.538 28.909 30.300 0.244 0.000 1.117 105 R HN 0.845 nan 8.270 nan 0.000 0.540 106 S N -0.832 115.026 115.700 0.263 0.000 2.903 106 S HA 0.600 5.070 4.470 -0.000 0.000 0.314 106 S C 0.794 175.558 174.600 0.274 0.000 1.177 106 S CA -0.454 57.942 58.200 0.326 0.000 0.859 106 S CB 1.449 64.951 63.200 0.502 0.000 1.265 106 S HN 0.715 nan 8.310 nan 0.000 0.584 107 I N -0.322 120.467 120.570 0.365 0.000 3.226 107 I HA 0.199 4.369 4.170 -0.000 0.000 0.277 107 I C 0.905 176.785 176.117 -0.394 0.000 1.243 107 I CA 0.409 61.703 61.300 -0.009 0.000 1.459 107 I CB -0.141 37.825 38.000 -0.058 0.000 1.093 107 I HN 0.598 nan 8.210 nan 0.000 0.453 108 F N 0.766 120.475 119.950 -0.401 0.000 2.234 108 F HA -0.130 4.397 4.527 -0.000 0.000 0.296 108 F C 2.877 178.011 175.800 -1.110 0.000 1.089 108 F CA 1.335 58.784 58.000 -0.918 0.000 1.343 108 F CB -0.732 37.892 39.000 -0.626 0.000 1.040 108 F HN 0.154 nan 8.300 nan 0.000 0.498 109 S N -0.079 115.391 115.700 -0.384 0.000 2.436 109 S HA 0.043 4.513 4.470 -0.000 0.000 0.228 109 S C 2.149 176.712 174.600 -0.062 0.000 1.014 109 S CA 0.519 58.548 58.200 -0.285 0.000 0.950 109 S CB -0.710 62.641 63.200 0.251 0.000 0.784 109 S HN 0.200 nan 8.310 nan 0.000 0.504 110 A N 2.174 124.957 122.820 -0.062 0.000 1.969 110 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 110 A C 2.295 179.824 177.584 -0.091 0.000 1.169 110 A CA 1.285 53.326 52.037 0.008 0.000 0.635 110 A CB -0.549 18.405 19.000 -0.076 0.000 0.810 110 A HN 0.586 nan 8.150 nan 0.000 0.445 111 R N -1.714 118.518 120.500 -0.447 0.000 2.055 111 R HA 0.011 4.351 4.340 -0.000 0.000 0.221 111 R C 1.927 178.069 176.300 -0.263 0.000 1.154 111 R CA 1.038 56.766 56.100 -0.620 0.000 0.975 111 R CB -0.427 28.975 30.300 -1.496 0.000 0.869 111 R HN 0.609 nan 8.270 nan 0.000 0.437 112 Y N -0.228 119.794 120.300 -0.463 0.000 2.293 112 Y HA -0.240 4.310 4.550 -0.000 0.000 0.291 112 Y C 2.349 178.057 175.900 -0.320 0.000 1.137 112 Y CA 0.440 58.277 58.100 -0.439 0.000 1.202 112 Y CB 0.158 38.150 38.460 -0.781 0.000 0.990 112 Y HN 0.247 nan 8.280 nan 0.000 0.537 113 C N -1.517 117.689 119.300 -0.156 0.000 2.877 113 C HA 0.068 4.528 4.460 -0.000 0.000 0.273 113 C C 2.287 177.191 174.990 -0.143 0.000 1.717 113 C CA -0.356 58.534 59.018 -0.214 0.000 1.786 113 C CB -1.233 26.245 27.740 -0.437 0.000 1.687 113 C HN 0.332 nan 8.230 nan 0.000 0.748 114 F N 1.731 121.690 119.950 0.015 0.000 2.051 114 F HA -0.155 4.372 4.527 -0.000 0.000 0.296 114 F C 2.489 178.348 175.800 0.098 0.000 1.122 114 F CA 1.734 59.785 58.000 0.084 0.000 1.201 114 F CB -1.183 37.889 39.000 0.120 0.000 0.978 114 F HN -0.035 nan 8.300 nan 0.000 0.472 115 V N -0.069 120.013 119.914 0.279 0.000 2.407 115 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 115 V C 2.327 178.578 176.094 0.261 0.000 1.055 115 V CA 2.130 64.584 62.300 0.257 0.000 1.049 115 V CB -0.555 31.416 31.823 0.246 0.000 0.662 115 V HN 0.273 nan 8.190 nan 0.000 0.455 116 E N 0.883 121.193 120.200 0.184 0.000 2.072 116 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 116 E C 2.071 178.696 176.600 0.042 0.000 0.985 116 E CA 1.874 58.348 56.400 0.124 0.000 0.801 116 E CB -0.577 29.159 29.700 0.061 0.000 0.750 116 E HN 0.657 nan 8.360 nan 0.000 0.452 117 N N -0.778 117.941 118.700 0.031 0.000 2.188 117 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 117 N C 1.779 177.339 175.510 0.083 0.000 1.018 117 N CA 1.263 54.317 53.050 0.008 0.000 0.858 117 N CB -0.070 38.367 38.487 -0.082 0.000 0.989 117 N HN 0.237 nan 8.380 nan 0.000 0.426 118 M N 0.328 120.021 119.600 0.155 0.000 2.374 118 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 118 M C 2.264 178.632 176.300 0.114 0.000 1.067 118 M CA 0.965 56.377 55.300 0.187 0.000 1.103 118 M CB -0.037 32.705 32.600 0.236 0.000 1.402 118 M HN 0.129 nan 8.290 nan 0.000 0.444 119 R N 0.587 121.119 120.500 0.053 0.000 2.075 119 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 119 R C 2.084 178.335 176.300 -0.081 0.000 1.114 119 R CA 1.251 57.303 56.100 -0.080 0.000 0.972 119 R CB 0.027 30.086 30.300 -0.402 0.000 0.869 119 R HN 0.284 nan 8.270 nan 0.000 0.437 120 R N 0.624 121.091 120.500 -0.055 0.000 2.092 120 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 120 R C 1.609 177.914 176.300 0.009 0.000 1.119 120 R CA 1.743 57.821 56.100 -0.035 0.000 0.970 120 R CB -0.351 29.933 30.300 -0.028 0.000 0.864 120 R HN 0.590 nan 8.270 nan 0.000 0.440 121 N N -0.634 118.096 118.700 0.050 0.000 2.314 121 N HA 0.037 4.777 4.740 -0.000 0.000 0.200 121 N C 0.714 176.266 175.510 0.070 0.000 1.135 121 N CA 0.404 53.501 53.050 0.078 0.000 0.835 121 N CB 0.860 39.432 38.487 0.142 0.000 0.989 121 N HN 0.203 nan 8.380 nan 0.000 0.478 122 G N 0.291 109.120 108.800 0.047 0.000 2.205 122 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.261 122 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.261 122 G C 1.015 175.950 174.900 0.058 0.000 0.980 122 G CA 0.464 45.590 45.100 0.042 0.000 0.632 122 G HN 0.390 nan 8.290 nan 0.000 0.533 123 S N -0.446 115.306 115.700 0.086 0.000 2.382 123 S HA 0.111 4.581 4.470 -0.000 0.000 0.228 123 S C 1.062 175.717 174.600 0.092 0.000 1.027 123 S CA 0.932 59.191 58.200 0.099 0.000 0.991 123 S CB -0.026 63.258 63.200 0.141 0.000 0.823 123 S HN 0.495 nan 8.310 nan 0.000 0.469 124 L N 2.052 123.334 121.223 0.099 0.000 2.298 124 L HA 0.349 4.689 4.340 -0.000 0.000 0.284 124 L C -0.007 176.916 176.870 0.089 0.000 1.013 124 L CA -0.415 54.494 54.840 0.114 0.000 0.824 124 L CB 1.459 43.630 42.059 0.187 0.000 1.221 124 L HN 0.107 nan 8.230 nan 0.000 0.418 125 E N 1.574 121.819 120.200 0.074 0.000 2.390 125 E HA -0.028 4.322 4.350 -0.000 0.000 0.261 125 E C 0.271 176.927 176.600 0.093 0.000 1.076 125 E CA -0.320 56.115 56.400 0.057 0.000 0.905 125 E CB 1.166 30.887 29.700 0.036 0.000 0.984 125 E HN 0.434 nan 8.360 nan 0.000 0.427 126 Q N 1.887 121.731 119.800 0.072 0.000 2.082 126 Q HA -0.221 4.119 4.340 -0.000 0.000 0.211 126 Q C 1.930 178.014 176.000 0.141 0.000 1.002 126 Q CA 2.504 58.373 55.803 0.110 0.000 0.868 126 Q CB -0.832 27.944 28.738 0.064 0.000 0.931 126 Q HN 0.823 nan 8.270 nan 0.000 0.414 127 G N -0.278 108.571 108.800 0.082 0.000 2.476 127 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 127 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 127 G C 1.342 176.281 174.900 0.064 0.000 1.164 127 G CA 1.355 46.490 45.100 0.059 0.000 0.768 127 G HN 0.404 nan 8.290 nan 0.000 0.560 128 M N -0.881 118.762 119.600 0.073 0.000 2.117 128 M HA -0.007 4.473 4.480 -0.000 0.000 0.262 128 M C 2.447 178.805 176.300 0.096 0.000 1.065 128 M CA 1.363 56.702 55.300 0.065 0.000 1.114 128 M CB -0.524 32.111 32.600 0.058 0.000 1.361 128 M HN 0.325 nan 8.290 nan 0.000 0.408 129 Y N 2.130 122.451 120.300 0.034 0.000 2.145 129 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 129 Y C 2.138 178.073 175.900 0.058 0.000 1.145 129 Y CA 1.724 59.855 58.100 0.053 0.000 1.148 129 Y CB -0.458 38.033 38.460 0.052 0.000 0.981 129 Y HN 0.260 nan 8.280 nan 0.000 0.507 130 N N -0.518 118.179 118.700 -0.006 0.000 2.149 130 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 130 N C 1.715 177.159 175.510 -0.111 0.000 1.019 130 N CA 1.922 54.921 53.050 -0.085 0.000 0.857 130 N CB -0.720 37.785 38.487 0.031 0.000 0.997 130 N HN 0.415 nan 8.380 nan 0.000 0.426 131 T N 1.884 116.405 114.554 -0.054 0.000 2.777 131 T HA 0.041 4.391 4.350 -0.000 0.000 0.266 131 T C 2.167 176.876 174.700 0.016 0.000 1.040 131 T CA 0.542 62.636 62.100 -0.009 0.000 1.141 131 T CB -0.147 68.743 68.868 0.036 0.000 0.868 131 T HN 0.142 nan 8.240 nan 0.000 0.444 132 L N 0.692 121.867 121.223 -0.080 0.000 2.093 132 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 132 L C 2.892 179.641 176.870 -0.201 0.000 1.085 132 L CA 1.046 55.785 54.840 -0.168 0.000 0.755 132 L CB -0.466 41.513 42.059 -0.135 0.000 0.904 132 L HN 0.136 nan 8.230 nan 0.000 0.435 133 E N 0.028 120.116 120.200 -0.186 0.000 2.106 133 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 133 E C 2.127 178.724 176.600 -0.005 0.000 0.984 133 E CA 0.808 57.172 56.400 -0.060 0.000 0.806 133 E CB -0.005 29.532 29.700 -0.272 0.000 0.750 133 E HN 0.423 nan 8.360 nan 0.000 0.458 134 E N -0.416 119.742 120.200 -0.070 0.000 2.106 134 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 134 E C 1.929 178.465 176.600 -0.107 0.000 0.984 134 E CA 0.549 56.889 56.400 -0.100 0.000 0.806 134 E CB -0.351 29.241 29.700 -0.180 0.000 0.750 134 E HN 0.393 nan 8.360 nan 0.000 0.458 135 W N 0.188 121.376 121.300 -0.186 0.000 2.388 135 W HA -0.123 4.537 4.660 -0.000 0.000 0.294 135 W C 2.065 178.510 176.519 -0.122 0.000 1.212 135 W CA 0.812 58.046 57.345 -0.185 0.000 1.271 135 W CB -0.516 28.739 29.460 -0.343 0.000 1.126 135 W HN 0.160 nan 8.180 nan 0.000 0.535 136 Y N 0.289 120.678 120.300 0.148 0.000 2.133 136 Y HA -0.226 4.324 4.550 -0.000 0.000 0.287 136 Y C 2.317 178.222 175.900 0.008 0.000 1.134 136 Y CA 1.329 59.436 58.100 0.012 0.000 1.133 136 Y CB -0.592 37.814 38.460 -0.089 0.000 0.987 136 Y HN -0.220 nan 8.280 nan 0.000 0.502 137 K N -0.636 119.869 120.400 0.175 0.000 2.286 137 K HA -0.223 4.097 4.320 -0.000 0.000 0.203 137 K C 1.727 178.400 176.600 0.122 0.000 1.045 137 K CA 1.573 57.925 56.287 0.108 0.000 0.935 137 K CB -0.312 32.231 32.500 0.072 0.000 0.737 137 K HN 0.241 nan 8.250 nan 0.000 0.460 138 F N 1.274 121.203 119.950 -0.035 0.000 2.147 138 F HA 0.021 4.548 4.527 -0.000 0.000 0.291 138 F C 1.823 177.622 175.800 -0.002 0.000 1.093 138 F CA 0.671 58.635 58.000 -0.061 0.000 1.263 138 F CB -0.162 38.738 39.000 -0.168 0.000 1.036 138 F HN -0.180 nan 8.300 nan 0.000 0.481 139 I N 1.029 121.636 120.570 0.061 0.000 2.194 139 I HA -0.325 3.845 4.170 -0.000 0.000 0.246 139 I C 1.865 177.918 176.117 -0.107 0.000 1.093 139 I CA 1.992 63.277 61.300 -0.026 0.000 1.355 139 I CB -0.849 37.201 38.000 0.084 0.000 1.046 139 I HN 0.296 nan 8.210 nan 0.000 0.413 140 E N 1.203 121.358 120.200 -0.076 0.000 2.405 140 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 140 E C 0.828 177.385 176.600 -0.072 0.000 1.149 140 E CA 0.466 56.821 56.400 -0.075 0.000 0.933 140 E CB -0.127 29.541 29.700 -0.052 0.000 1.028 140 E HN 0.608 nan 8.360 nan 0.000 0.487 141 E N -0.299 119.809 120.200 -0.153 0.000 2.633 141 E HA 0.017 4.367 4.350 -0.000 0.000 0.214 141 E C 1.063 177.529 176.600 -0.223 0.000 0.898 141 E CA 0.650 56.955 56.400 -0.159 0.000 1.422 141 E CB 0.879 30.484 29.700 -0.159 0.000 1.398 141 E HN 0.327 nan 8.360 nan 0.000 0.752 142 S N -0.051 115.453 115.700 -0.327 0.000 2.613 142 S HA 0.291 4.761 4.470 -0.000 0.000 0.235 142 S C 0.746 175.304 174.600 -0.070 0.000 1.073 142 S CA -0.299 57.731 58.200 -0.282 0.000 0.899 142 S CB 0.468 63.311 63.200 -0.595 0.000 0.818 142 S HN -0.014 nan 8.310 nan 0.000 0.484 143 I N 3.576 124.118 120.570 -0.047 0.000 2.355 143 I HA 0.309 4.479 4.170 -0.000 0.000 0.288 143 I C -0.170 175.985 176.117 0.064 0.000 0.999 143 I CA -0.643 60.705 61.300 0.079 0.000 1.163 143 I CB 1.301 39.355 38.000 0.091 0.000 1.316 143 I HN 0.371 nan 8.210 nan 0.000 0.454 144 H N 7.127 126.201 119.070 0.007 0.000 2.819 144 H HA 0.309 4.865 4.556 -0.000 0.000 0.303 144 H C -1.347 173.976 175.328 -0.008 0.000 1.058 144 H CA -0.353 55.689 56.048 -0.010 0.000 1.471 144 H CB 1.164 30.915 29.762 -0.018 0.000 1.480 144 H HN 0.298 nan 8.280 nan 0.000 0.517 145 V N 6.096 125.715 119.914 -0.492 0.000 2.350 145 V HA 0.012 4.132 4.120 -0.000 0.000 0.276 145 V C 0.264 176.033 176.094 -0.542 0.000 1.028 145 V CA -0.822 61.212 62.300 -0.444 0.000 0.860 145 V CB 1.166 32.791 31.823 -0.329 0.000 0.990 145 V HN 0.719 nan 8.190 nan 0.000 0.453 146 Q N 3.750 123.326 119.800 -0.374 0.000 2.286 146 Q HA 0.513 4.853 4.340 -0.000 0.000 0.265 146 Q C -0.014 175.902 176.000 -0.139 0.000 1.080 146 Q CA 0.236 55.906 55.803 -0.222 0.000 0.906 146 Q CB 0.886 29.591 28.738 -0.055 0.000 1.227 146 Q HN 0.935 nan 8.270 nan 0.000 0.409 147 A N 4.971 127.684 122.820 -0.178 0.000 2.893 147 A HA 0.329 4.649 4.320 -0.000 0.000 0.333 147 A C -0.318 177.126 177.584 -0.233 0.000 1.152 147 A CA -0.649 51.260 52.037 -0.214 0.000 0.782 147 A CB 0.432 19.240 19.000 -0.319 0.000 1.108 147 A HN 0.807 nan 8.150 nan 0.000 0.469 148 D N 0.498 120.692 120.400 -0.344 0.000 2.320 148 D HA 0.112 4.752 4.640 -0.000 0.000 0.228 148 D C 0.124 176.217 176.300 -0.344 0.000 0.978 148 D CA 0.938 54.651 54.000 -0.478 0.000 0.905 148 D CB 0.328 40.405 40.800 -1.206 0.000 1.051 148 D HN 0.456 nan 8.370 nan 0.000 0.471 149 L N 0.509 121.532 121.223 -0.332 0.000 2.408 149 L HA 0.467 4.807 4.340 -0.000 0.000 0.268 149 L C -1.624 175.201 176.870 -0.075 0.000 0.986 149 L CA -0.557 54.218 54.840 -0.109 0.000 0.820 149 L CB 2.336 44.429 42.059 0.057 0.000 1.303 149 L HN -0.156 nan 8.230 nan 0.000 0.411 150 I N 5.937 126.476 120.570 -0.052 0.000 2.439 150 I HA 0.400 4.570 4.170 -0.000 0.000 0.285 150 I C -0.677 175.436 176.117 -0.007 0.000 1.021 150 I CA -0.384 60.887 61.300 -0.048 0.000 1.091 150 I CB 1.669 39.593 38.000 -0.127 0.000 1.242 150 I HN 0.483 nan 8.210 nan 0.000 0.439 151 I N 6.570 127.164 120.570 0.041 0.000 2.301 151 I HA 0.109 4.279 4.170 -0.000 0.000 0.292 151 I C -0.734 175.430 176.117 0.079 0.000 1.046 151 I CA -0.532 60.804 61.300 0.059 0.000 1.282 151 I CB 0.457 38.510 38.000 0.088 0.000 1.409 151 I HN 0.453 nan 8.210 nan 0.000 0.484 152 Y N 7.987 128.227 120.300 -0.100 0.000 2.454 152 Y HA 0.372 4.922 4.550 -0.000 0.000 0.345 152 Y C -0.299 175.536 175.900 -0.109 0.000 0.970 152 Y CA -1.324 56.710 58.100 -0.109 0.000 1.204 152 Y CB 0.705 39.078 38.460 -0.146 0.000 1.122 152 Y HN 0.410 nan 8.280 nan 0.000 0.514 153 L N 8.011 129.174 121.223 -0.101 0.000 2.391 153 L HA 0.286 4.626 4.340 -0.000 0.000 0.249 153 L C 0.774 177.364 176.870 -0.467 0.000 1.308 153 L CA -0.090 54.579 54.840 -0.285 0.000 1.209 153 L CB -0.253 41.693 42.059 -0.188 0.000 1.401 153 L HN 0.489 nan 8.230 nan 0.000 0.416 154 R N 2.035 121.995 120.500 -0.900 0.000 2.421 154 R HA 0.147 4.487 4.340 -0.000 0.000 0.305 154 R C 0.123 176.232 176.300 -0.320 0.000 1.039 154 R CA 0.308 55.886 56.100 -0.870 0.000 1.003 154 R CB 0.571 30.343 30.300 -0.881 0.000 0.959 154 R HN 0.554 nan 8.270 nan 0.000 0.427 155 T N -0.244 114.220 114.554 -0.150 0.000 2.831 155 T HA 0.317 4.667 4.350 -0.000 0.000 0.287 155 T C -0.489 174.145 174.700 -0.111 0.000 1.070 155 T CA -0.819 61.221 62.100 -0.100 0.000 1.010 155 T CB 1.682 70.505 68.868 -0.076 0.000 1.264 155 T HN 0.387 nan 8.240 nan 0.000 0.532 156 S N 0.523 116.143 115.700 -0.133 0.000 2.508 156 S HA 0.481 4.951 4.470 -0.000 0.000 0.284 156 S C -1.768 172.709 174.600 -0.204 0.000 1.192 156 S CA -1.762 56.306 58.200 -0.220 0.000 1.070 156 S CB 0.755 63.877 63.200 -0.129 0.000 1.004 156 S HN 0.550 nan 8.310 nan 0.000 0.493 157 P HA -0.149 nan 4.420 nan 0.000 0.217 157 P C 0.816 178.102 177.300 -0.024 0.000 1.151 157 P CA 1.449 64.460 63.100 -0.148 0.000 0.849 157 P CB 0.124 31.720 31.700 -0.172 0.000 0.787 158 E N -0.856 119.316 120.200 -0.047 0.000 2.047 158 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 158 E C 1.985 178.627 176.600 0.069 0.000 0.987 158 E CA 1.131 57.537 56.400 0.010 0.000 0.799 158 E CB -0.769 28.916 29.700 -0.025 0.000 0.752 158 E HN 0.049 nan 8.360 nan 0.000 0.449 159 V N 1.690 121.613 119.914 0.016 0.000 2.295 159 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 159 V C 2.394 178.510 176.094 0.036 0.000 1.049 159 V CA 1.897 64.208 62.300 0.019 0.000 1.024 159 V CB -0.856 30.957 31.823 -0.015 0.000 0.648 159 V HN 0.335 nan 8.190 nan 0.000 0.447 160 A N -0.910 121.930 122.820 0.033 0.000 1.902 160 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 160 A C 2.180 179.812 177.584 0.080 0.000 1.181 160 A CA 2.108 54.173 52.037 0.047 0.000 0.623 160 A CB -0.801 18.226 19.000 0.044 0.000 0.818 160 A HN 0.646 nan 8.150 nan 0.000 0.443 161 Y N 0.250 120.549 120.300 -0.001 0.000 2.181 161 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 161 Y C 2.421 178.324 175.900 0.006 0.000 1.146 161 Y CA 2.095 60.201 58.100 0.010 0.000 1.164 161 Y CB 0.001 38.465 38.460 0.005 0.000 0.982 161 Y HN 0.294 nan 8.280 nan 0.000 0.515 162 E N 0.555 120.816 120.200 0.100 0.000 2.106 162 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 162 E C 2.312 178.885 176.600 -0.046 0.000 0.984 162 E CA 0.914 57.328 56.400 0.024 0.000 0.806 162 E CB -0.264 29.477 29.700 0.068 0.000 0.750 162 E HN 0.475 nan 8.360 nan 0.000 0.458 163 R N 0.152 120.636 120.500 -0.027 0.000 2.148 163 R HA 0.001 4.341 4.340 -0.000 0.000 0.227 163 R C 2.297 178.564 176.300 -0.055 0.000 1.103 163 R CA 0.752 56.835 56.100 -0.028 0.000 0.983 163 R CB -0.078 30.219 30.300 -0.005 0.000 0.874 163 R HN 0.148 nan 8.270 nan 0.000 0.451 164 I N -0.216 120.294 120.570 -0.101 0.000 2.761 164 I HA -0.102 4.068 4.170 -0.000 0.000 0.261 164 I C 1.814 177.830 176.117 -0.168 0.000 1.198 164 I CA 0.577 61.802 61.300 -0.126 0.000 1.482 164 I CB 0.001 37.907 38.000 -0.158 0.000 1.100 164 I HN 0.014 nan 8.210 nan 0.000 0.445 165 R N 0.345 120.718 120.500 -0.212 0.000 2.200 165 R HA -0.003 4.337 4.340 -0.000 0.000 0.208 165 R C 2.184 178.428 176.300 -0.093 0.000 1.033 165 R CA 0.676 56.668 56.100 -0.180 0.000 1.000 165 R CB -0.199 29.981 30.300 -0.200 0.000 0.906 165 R HN 0.249 nan 8.270 nan 0.000 0.462 166 Q N 0.189 119.947 119.800 -0.070 0.000 2.137 166 Q HA 0.051 4.391 4.340 -0.000 0.000 0.198 166 Q C 0.267 176.247 176.000 -0.035 0.000 0.960 166 Q CA 1.019 56.798 55.803 -0.040 0.000 0.847 166 Q CB 0.152 28.875 28.738 -0.026 0.000 0.915 166 Q HN 0.257 nan 8.270 nan 0.000 0.448 167 R N -0.093 120.383 120.500 -0.039 0.000 2.543 167 R HA 0.550 4.890 4.340 -0.000 0.000 0.268 167 R C -0.415 175.865 176.300 -0.034 0.000 1.067 167 R CA -0.149 55.933 56.100 -0.029 0.000 1.142 167 R CB 0.679 30.966 30.300 -0.021 0.000 1.110 167 R HN -0.051 nan 8.270 nan 0.000 0.549 168 A N 2.017 124.821 122.820 -0.025 0.000 2.277 168 A HA 0.416 4.736 4.320 -0.000 0.000 0.318 168 A C -0.258 177.313 177.584 -0.022 0.000 1.339 168 A CA -0.597 51.425 52.037 -0.026 0.000 0.875 168 A CB 0.521 19.508 19.000 -0.021 0.000 1.158 168 A HN 0.558 nan 8.150 nan 0.000 0.514 169 R N 0.658 121.141 120.500 -0.027 0.000 3.361 169 R HA 0.704 5.044 4.340 -0.000 0.000 0.188 169 R C 0.631 176.917 176.300 -0.024 0.000 1.441 169 R CA 0.373 56.462 56.100 -0.019 0.000 0.810 169 R CB 0.998 31.289 30.300 -0.015 0.000 1.658 169 R HN 0.732 nan 8.270 nan 0.000 0.483 170 S N -1.403 114.284 115.700 -0.022 0.000 3.324 170 S HA 0.026 4.496 4.470 -0.000 0.000 0.229 170 S C 0.540 175.121 174.600 -0.033 0.000 1.043 170 S CA 0.229 58.413 58.200 -0.027 0.000 1.107 170 S CB -0.259 62.933 63.200 -0.013 0.000 1.057 170 S HN 0.423 nan 8.310 nan 0.000 0.418 171 E N 2.332 122.533 120.200 0.003 0.000 2.014 171 E HA -0.008 4.342 4.350 -0.000 0.000 0.190 171 E C 1.819 178.341 176.600 -0.130 0.000 0.980 171 E CA 1.598 58.025 56.400 0.047 0.000 0.807 171 E CB -0.190 29.614 29.700 0.173 0.000 0.770 171 E HN 0.818 nan 8.360 nan 0.000 0.451 172 E N 0.804 120.962 120.200 -0.071 0.000 2.442 172 E HA -0.012 4.338 4.350 -0.000 0.000 0.195 172 E C 0.541 177.036 176.600 -0.174 0.000 1.030 172 E CA 0.602 56.891 56.400 -0.185 0.000 0.869 172 E CB 0.004 29.750 29.700 0.077 0.000 0.857 172 E HN 0.108 nan 8.360 nan 0.000 0.505 173 S N 0.225 115.851 115.700 -0.124 0.000 3.305 173 S HA 0.129 4.599 4.470 -0.000 0.000 0.248 173 S C 0.436 174.952 174.600 -0.139 0.000 1.288 173 S CA -0.296 57.834 58.200 -0.116 0.000 1.249 173 S CB -0.263 62.889 63.200 -0.081 0.000 1.116 173 S HN 0.424 nan 8.310 nan 0.000 0.465 174 C N 0.589 119.783 119.300 -0.178 0.000 4.029 174 C HA 0.220 4.680 4.460 -0.000 0.000 0.358 174 C C 0.018 174.916 174.990 -0.153 0.000 2.954 174 C CA -0.040 58.888 59.018 -0.149 0.000 1.572 174 C CB -0.999 26.650 27.740 -0.150 0.000 2.866 174 C HN 0.687 nan 8.230 nan 0.000 0.327 175 V N 0.885 120.716 119.914 -0.139 0.000 2.488 175 V HA 0.524 4.644 4.120 -0.000 0.000 0.277 175 V C -2.272 173.911 176.094 0.147 0.000 1.046 175 V CA -1.404 60.861 62.300 -0.060 0.000 0.986 175 V CB 0.085 31.932 31.823 0.040 0.000 0.989 175 V HN 0.274 nan 8.190 nan 0.000 0.475 176 P HA 0.125 nan 4.420 nan 0.000 0.268 176 P C 0.708 178.155 177.300 0.245 0.000 1.205 176 P CA -0.380 62.841 63.100 0.202 0.000 0.771 176 P CB 0.847 32.623 31.700 0.126 0.000 0.858 177 L N 4.229 125.508 121.223 0.094 0.000 2.081 177 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 177 L C 2.073 178.971 176.870 0.046 0.000 1.080 177 L CA 1.972 56.784 54.840 -0.047 0.000 0.754 177 L CB -0.802 41.014 42.059 -0.404 0.000 0.893 177 L HN 0.318 nan 8.230 nan 0.000 0.433 178 K N -1.801 118.635 120.400 0.061 0.000 2.063 178 K HA -0.286 4.034 4.320 -0.000 0.000 0.208 178 K C 2.248 178.933 176.600 0.143 0.000 1.048 178 K CA 1.948 58.284 56.287 0.082 0.000 0.928 178 K CB -0.480 32.069 32.500 0.082 0.000 0.713 178 K HN 0.446 nan 8.250 nan 0.000 0.442 179 Y N 1.461 121.806 120.300 0.075 0.000 2.145 179 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 179 Y C 1.774 177.738 175.900 0.105 0.000 1.145 179 Y CA 1.565 59.725 58.100 0.100 0.000 1.148 179 Y CB -0.184 38.353 38.460 0.129 0.000 0.981 179 Y HN 0.011 nan 8.280 nan 0.000 0.507 180 L N -0.256 121.073 121.223 0.176 0.000 2.131 180 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 180 L C 2.421 179.320 176.870 0.049 0.000 1.092 180 L CA 1.457 56.356 54.840 0.099 0.000 0.759 180 L CB -0.634 41.530 42.059 0.175 0.000 0.903 180 L HN 0.315 nan 8.230 nan 0.000 0.435 181 Q N 0.028 119.859 119.800 0.051 0.000 2.084 181 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 181 Q C 2.100 178.142 176.000 0.069 0.000 0.978 181 Q CA 1.632 57.475 55.803 0.067 0.000 0.844 181 Q CB -0.082 28.682 28.738 0.043 0.000 0.898 181 Q HN 0.598 nan 8.270 nan 0.000 0.426 182 E N 0.713 120.906 120.200 -0.011 0.000 2.077 182 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 182 E C 2.082 178.632 176.600 -0.083 0.000 0.989 182 E CA 0.863 57.230 56.400 -0.055 0.000 0.800 182 E CB -0.160 29.476 29.700 -0.107 0.000 0.746 182 E HN 0.304 nan 8.360 nan 0.000 0.452 183 L N 0.474 121.605 121.223 -0.153 0.000 2.056 183 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 183 L C 2.705 179.659 176.870 0.139 0.000 1.078 183 L CA 1.369 56.141 54.840 -0.113 0.000 0.749 183 L CB -0.468 41.445 42.059 -0.244 0.000 0.901 183 L HN 0.220 nan 8.230 nan 0.000 0.433 184 H N 0.271 119.347 119.070 0.010 0.000 2.319 184 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 184 H C 2.166 177.547 175.328 0.087 0.000 1.092 184 H CA 1.865 57.940 56.048 0.045 0.000 1.302 184 H CB 0.148 29.918 29.762 0.013 0.000 1.373 184 H HN 0.162 nan 8.280 nan 0.000 0.497 185 E N 0.538 120.705 120.200 -0.054 0.000 2.085 185 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 185 E C 2.641 179.182 176.600 -0.097 0.000 0.994 185 E CA 1.105 57.435 56.400 -0.115 0.000 0.801 185 E CB -0.432 29.258 29.700 -0.015 0.000 0.743 185 E HN 0.540 nan 8.360 nan 0.000 0.453 186 L N 0.070 121.273 121.223 -0.035 0.000 2.131 186 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 186 L C 2.364 179.224 176.870 -0.017 0.000 1.092 186 L CA 1.181 55.995 54.840 -0.042 0.000 0.759 186 L CB -0.450 41.558 42.059 -0.084 0.000 0.903 186 L HN 0.162 nan 8.230 nan 0.000 0.435 187 H N -0.678 118.364 119.070 -0.047 0.000 2.428 187 H HA -0.083 4.473 4.556 -0.000 0.000 0.296 187 H C 2.245 177.433 175.328 -0.233 0.000 1.062 187 H CA 0.942 56.966 56.048 -0.040 0.000 1.350 187 H CB 0.176 29.907 29.762 -0.052 0.000 1.403 187 H HN 0.204 nan 8.280 nan 0.000 0.533 188 E N 0.472 120.575 120.200 -0.162 0.000 2.072 188 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 188 E C 1.215 177.573 176.600 -0.403 0.000 0.985 188 E CA 0.883 57.089 56.400 -0.324 0.000 0.801 188 E CB -0.058 29.373 29.700 -0.448 0.000 0.750 188 E HN 0.579 nan 8.360 nan 0.000 0.452 189 D N -0.700 119.554 120.400 -0.243 0.000 2.371 189 D HA -0.110 4.530 4.640 -0.000 0.000 0.221 189 D C 1.546 177.861 176.300 0.023 0.000 0.986 189 D CA 0.444 54.383 54.000 -0.102 0.000 0.899 189 D CB -0.029 40.760 40.800 -0.019 0.000 0.902 189 D HN 0.295 nan 8.370 nan 0.000 0.530 190 W N 0.446 121.624 121.300 -0.204 0.000 2.798 190 W HA 0.191 4.851 4.660 -0.000 0.000 0.260 190 W C 1.281 177.697 176.519 -0.171 0.000 1.165 190 W CA 0.148 57.383 57.345 -0.184 0.000 1.501 190 W CB -0.348 29.009 29.460 -0.172 0.000 1.023 190 W HN -0.213 nan 8.180 nan 0.000 0.615 191 L N 0.858 121.717 121.223 -0.608 0.000 2.585 191 L HA 0.067 4.407 4.340 -0.000 0.000 0.226 191 L C 1.508 178.170 176.870 -0.346 0.000 1.113 191 L CA 0.010 54.384 54.840 -0.776 0.000 0.876 191 L CB -0.045 41.290 42.059 -1.207 0.000 1.072 191 L HN -0.015 nan 8.230 nan 0.000 0.468 192 I N -1.932 118.510 120.570 -0.214 0.000 3.873 192 I HA 0.012 4.182 4.170 -0.000 0.000 0.284 192 I C 1.948 178.131 176.117 0.110 0.000 1.186 192 I CA 0.962 62.232 61.300 -0.051 0.000 1.362 192 I CB -0.580 37.380 38.000 -0.067 0.000 1.432 192 I HN 0.201 nan 8.210 nan 0.000 0.454 193 H N 0.534 119.579 119.070 -0.041 0.000 2.553 193 H HA 0.227 4.783 4.556 -0.000 0.000 0.276 193 H C 0.069 175.383 175.328 -0.023 0.000 0.979 193 H CA -0.194 55.839 56.048 -0.025 0.000 1.268 193 H CB 0.710 30.461 29.762 -0.018 0.000 1.450 193 H HN 0.229 nan 8.280 nan 0.000 0.527 201 K N 0.332 120.698 120.400 -0.058 0.000 2.395 201 K HA 0.832 5.152 4.320 -0.000 0.000 0.247 201 K C -1.670 174.890 176.600 -0.067 0.000 0.973 201 K CA -0.348 55.913 56.287 -0.043 0.000 0.828 201 K CB 2.162 34.662 32.500 -0.001 0.000 1.272 201 K HN 0.678 nan 8.250 nan 0.000 0.439 202 V N 2.734 122.611 119.914 -0.063 0.000 2.482 202 V HA 0.254 4.374 4.120 -0.000 0.000 0.295 202 V C -0.742 175.346 176.094 -0.009 0.000 1.026 202 V CA -0.893 61.364 62.300 -0.071 0.000 0.856 202 V CB 1.575 33.307 31.823 -0.152 0.000 1.001 202 V HN 0.507 nan 8.190 nan 0.000 0.424 203 L N 7.221 128.455 121.223 0.019 0.000 2.358 203 L HA 0.442 4.782 4.340 -0.000 0.000 0.274 203 L C 0.030 176.922 176.870 0.036 0.000 1.136 203 L CA 0.261 55.123 54.840 0.038 0.000 0.970 203 L CB 0.869 42.965 42.059 0.061 0.000 1.314 203 L HN 0.483 nan 8.230 nan 0.000 0.427 204 V N 5.897 125.831 119.914 0.034 0.000 2.450 204 V HA 0.050 4.170 4.120 -0.000 0.000 0.281 204 V C 0.436 176.492 176.094 -0.063 0.000 1.019 204 V CA -0.009 62.290 62.300 -0.001 0.000 1.062 204 V CB 0.419 32.250 31.823 0.013 0.000 0.979 204 V HN 0.446 nan 8.190 nan 0.000 0.477 205 L N 4.161 125.308 121.223 -0.125 0.000 2.334 205 L HA 0.490 4.830 4.340 -0.000 0.000 0.272 205 L C 0.257 177.028 176.870 -0.164 0.000 1.020 205 L CA -0.146 54.621 54.840 -0.121 0.000 0.812 205 L CB 1.501 43.475 42.059 -0.141 0.000 1.264 205 L HN 0.552 nan 8.230 nan 0.000 0.439 206 D N 1.961 122.297 120.400 -0.108 0.000 2.483 206 D HA 0.315 4.955 4.640 -0.000 0.000 0.220 206 D C 0.138 176.381 176.300 -0.095 0.000 1.173 206 D CA -0.040 53.899 54.000 -0.102 0.000 0.964 206 D CB 0.863 41.628 40.800 -0.058 0.000 1.046 206 D HN 0.556 nan 8.370 nan 0.000 0.517 207 A N 3.978 126.718 122.820 -0.133 0.000 2.579 207 A HA 0.138 4.458 4.320 -0.000 0.000 0.273 207 A C 0.573 178.112 177.584 -0.074 0.000 1.363 207 A CA -0.383 51.590 52.037 -0.107 0.000 0.953 207 A CB -0.004 18.908 19.000 -0.146 0.000 1.034 207 A HN 0.386 nan 8.150 nan 0.000 0.536 208 D N 0.000 120.362 120.400 -0.063 0.000 6.856 208 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 208 D CA 0.000 53.973 54.000 -0.046 0.000 0.868 208 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683