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 1i9l_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDVG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.408 175.328 0.133 0.000 0.993 3 H CA 0.000 56.079 56.048 0.052 0.000 1.023 3 H CB 0.000 29.774 29.762 0.020 0.000 1.292 4 H N -0.676 118.482 119.070 0.147 0.000 2.917 4 H HA 0.230 4.744 4.556 -0.070 0.000 0.272 4 H C -0.772 174.589 175.328 0.055 0.000 1.228 4 H CA -0.327 55.771 56.048 0.084 0.000 1.614 4 H CB 0.051 29.800 29.762 -0.021 0.000 1.959 4 H HN 0.173 nan 8.280 nan 0.000 0.500 5 W N 4.243 125.235 121.300 -0.513 0.000 2.079 5 W HA 0.618 5.254 4.660 -0.039 0.000 0.354 5 W C -0.337 175.998 176.519 -0.306 0.000 1.302 5 W CA 0.241 57.351 57.345 -0.392 0.000 1.281 5 W CB -0.135 28.889 29.460 -0.727 0.000 1.165 5 W HN 0.886 nan 8.180 nan 0.000 0.603 6 G N 0.359 109.208 108.800 0.082 0.000 2.570 6 G HA2 0.407 4.319 3.960 -0.080 0.000 0.310 6 G HA3 0.407 4.319 3.960 -0.080 0.000 0.310 6 G C -2.014 172.857 174.900 -0.049 0.000 1.266 6 G CA -0.815 44.212 45.100 -0.121 0.000 0.825 6 G HN 0.462 nan 8.290 nan 0.000 0.483 7 Y N 0.627 120.928 120.300 0.001 0.000 2.660 7 Y HA 0.462 4.957 4.550 -0.091 0.000 0.254 7 Y C 1.510 177.363 175.900 -0.077 0.000 1.176 7 Y CA -0.105 58.002 58.100 0.012 0.000 1.195 7 Y CB 1.023 39.494 38.460 0.018 0.000 1.190 7 Y HN 0.668 nan 8.280 nan 0.000 0.535 8 G N -0.010 108.796 108.800 0.010 0.000 2.547 8 G HA2 0.151 4.063 3.960 -0.080 0.000 0.291 8 G HA3 0.151 4.063 3.960 -0.080 0.000 0.291 8 G C 0.835 175.738 174.900 0.005 0.000 1.211 8 G CA -0.358 44.749 45.100 0.011 0.000 0.950 8 G HN 0.088 nan 8.290 nan 0.000 0.504 9 K N -0.736 119.663 120.400 -0.002 0.000 2.103 9 K HA -0.141 4.131 4.320 -0.080 0.000 0.207 9 K C 1.887 178.362 176.600 -0.208 0.000 1.048 9 K CA 1.838 58.061 56.287 -0.107 0.000 0.930 9 K CB -0.419 31.988 32.500 -0.155 0.000 0.716 9 K HN 0.633 nan 8.250 nan 0.000 0.444 10 H N -1.067 117.967 119.070 -0.060 0.000 2.539 10 H HA 0.185 4.692 4.556 -0.081 0.000 0.269 10 H C -0.011 175.010 175.328 -0.512 0.000 0.980 10 H CA 0.763 56.669 56.048 -0.237 0.000 1.152 10 H CB 0.235 29.914 29.762 -0.138 0.000 1.407 10 H HN 0.397 nan 8.280 nan 0.000 0.564 11 N N -0.965 117.633 118.700 -0.170 0.000 2.162 11 N HA 0.081 4.773 4.740 -0.080 0.000 0.232 11 N C 0.572 176.201 175.510 0.199 0.000 1.361 11 N CA 0.221 53.243 53.050 -0.046 0.000 0.786 11 N CB -0.243 38.267 38.487 0.038 0.000 1.290 11 N HN 0.152 nan 8.380 nan 0.000 0.505 12 G N 1.531 110.392 108.800 0.102 0.000 2.570 12 G HA2 0.315 4.227 3.960 -0.080 0.000 0.276 12 G HA3 0.315 4.227 3.960 -0.080 0.000 0.276 12 G C -1.455 173.102 174.900 -0.571 0.000 1.346 12 G CA -1.046 44.025 45.100 -0.049 0.000 1.034 12 G HN -0.097 nan 8.290 nan 0.000 0.512 13 P HA -0.198 nan 4.420 nan 0.000 0.218 13 P C 1.817 178.592 177.300 -0.875 0.000 1.154 13 P CA 1.853 63.791 63.100 -1.936 0.000 0.872 13 P CB 0.125 31.087 31.700 -1.230 0.000 0.790 14 E N -1.395 118.536 120.200 -0.449 0.000 2.333 14 E HA -0.217 4.085 4.350 -0.080 0.000 0.198 14 E C 1.304 177.821 176.600 -0.138 0.000 1.007 14 E CA 1.402 57.655 56.400 -0.245 0.000 0.845 14 E CB -1.176 28.370 29.700 -0.257 0.000 0.766 14 E HN 0.513 nan 8.360 nan 0.000 0.507 15 H N -1.590 117.435 119.070 -0.076 0.000 2.648 15 H HA 0.059 4.568 4.556 -0.078 0.000 0.265 15 H C 1.074 176.436 175.328 0.057 0.000 0.961 15 H CA 0.044 56.085 56.048 -0.013 0.000 1.185 15 H CB 0.026 29.809 29.762 0.035 0.000 1.449 15 H HN 0.177 nan 8.280 nan 0.000 0.523 16 W N 2.040 123.393 121.300 0.088 0.000 2.331 16 W HA -0.172 4.442 4.660 -0.077 0.000 0.291 16 W C 2.376 178.959 176.519 0.106 0.000 1.214 16 W CA 1.463 58.863 57.345 0.092 0.000 1.228 16 W CB -1.241 28.213 29.460 -0.010 0.000 1.135 16 W HN 0.585 nan 8.180 nan 0.000 0.537 17 H N -0.938 118.299 119.070 0.279 0.000 2.456 17 H HA -0.024 4.485 4.556 -0.079 0.000 0.296 17 H C 1.831 177.223 175.328 0.107 0.000 1.079 17 H CA 1.796 57.945 56.048 0.168 0.000 1.322 17 H CB -0.718 29.093 29.762 0.082 0.000 1.388 17 H HN 0.033 nan 8.280 nan 0.000 0.538 18 K N 0.052 120.186 120.400 -0.443 0.000 2.097 18 K HA -0.111 4.161 4.320 -0.080 0.000 0.206 18 K C 1.075 177.571 176.600 -0.172 0.000 1.049 18 K CA 1.572 57.695 56.287 -0.272 0.000 0.933 18 K CB 0.155 32.499 32.500 -0.259 0.000 0.717 18 K HN 0.477 nan 8.250 nan 0.000 0.442 19 D N -1.047 119.226 120.400 -0.211 0.000 2.388 19 D HA 0.047 4.639 4.640 -0.080 0.000 0.208 19 D C -0.371 175.405 176.300 -0.874 0.000 1.035 19 D CA 0.528 54.212 54.000 -0.526 0.000 0.875 19 D CB 0.550 40.964 40.800 -0.644 0.000 0.984 19 D HN 0.028 nan 8.370 nan 0.000 0.508 20 F N 0.413 120.347 119.950 -0.026 0.000 2.564 20 F HA 0.313 4.792 4.527 -0.081 0.000 0.361 20 F C -1.871 173.948 175.800 0.032 0.000 1.161 20 F CA -2.012 55.972 58.000 -0.026 0.000 1.198 20 F CB 1.829 40.774 39.000 -0.090 0.000 1.424 20 F HN -0.261 nan 8.300 nan 0.000 0.517 21 P HA -0.211 nan 4.420 nan 0.000 0.218 21 P C 2.015 179.388 177.300 0.122 0.000 1.146 21 P CA 1.316 64.481 63.100 0.109 0.000 0.813 21 P CB 0.362 32.093 31.700 0.053 0.000 0.778 22 I N -1.117 119.529 120.570 0.126 0.000 2.850 22 I HA -0.220 3.902 4.170 -0.080 0.000 0.266 22 I C 1.825 178.009 176.117 0.112 0.000 1.257 22 I CA 0.608 61.971 61.300 0.103 0.000 1.465 22 I CB -0.218 37.836 38.000 0.089 0.000 1.091 22 I HN -0.097 nan 8.210 nan 0.000 0.467 23 A N 0.411 123.325 122.820 0.158 0.000 2.032 23 A HA -0.232 4.041 4.320 -0.080 0.000 0.221 23 A C 1.983 179.628 177.584 0.102 0.000 1.165 23 A CA 1.554 53.688 52.037 0.162 0.000 0.645 23 A CB -0.361 18.794 19.000 0.260 0.000 0.807 23 A HN 0.481 nan 8.150 nan 0.000 0.453 24 K N -0.180 120.267 120.400 0.079 0.000 2.498 24 K HA 0.246 4.518 4.320 -0.080 0.000 0.207 24 K C 0.946 177.566 176.600 0.033 0.000 1.033 24 K CA 0.073 56.378 56.287 0.031 0.000 1.138 24 K CB 0.520 33.019 32.500 -0.002 0.000 0.860 24 K HN 0.400 nan 8.250 nan 0.000 0.490 25 G N 0.871 109.702 108.800 0.051 0.000 2.583 25 G HA2 -0.089 3.823 3.960 -0.080 0.000 0.275 25 G HA3 -0.089 3.823 3.960 -0.080 0.000 0.275 25 G C 0.386 175.314 174.900 0.047 0.000 1.342 25 G CA -0.142 44.988 45.100 0.050 0.000 1.030 25 G HN 0.169 nan 8.290 nan 0.000 0.520 26 E N -1.217 119.014 120.200 0.051 0.000 2.340 26 E HA 0.065 4.367 4.350 -0.080 0.000 0.194 26 E C 1.422 178.067 176.600 0.076 0.000 0.996 26 E CA 0.202 56.633 56.400 0.053 0.000 0.869 26 E CB 0.200 29.928 29.700 0.046 0.000 0.835 26 E HN 0.505 nan 8.360 nan 0.000 0.493 27 R N 0.332 120.889 120.500 0.096 0.000 2.835 27 R HA 0.335 4.627 4.340 -0.080 0.000 0.290 27 R C -0.494 175.903 176.300 0.162 0.000 1.410 27 R CA -0.559 55.625 56.100 0.141 0.000 1.590 27 R CB 0.497 30.883 30.300 0.142 0.000 1.288 27 R HN -0.139 nan 8.270 nan 0.000 0.637 28 Q N 0.900 120.784 119.800 0.139 0.000 2.222 28 Q HA 0.440 4.732 4.340 -0.080 0.000 0.252 28 Q C -0.467 175.621 176.000 0.147 0.000 0.926 28 Q CA -0.332 55.550 55.803 0.132 0.000 0.899 28 Q CB 2.315 31.105 28.738 0.086 0.000 1.250 28 Q HN 0.398 nan 8.270 nan 0.000 0.441 29 S N 2.031 117.809 115.700 0.130 0.000 2.638 29 S HA 0.693 5.115 4.470 -0.080 0.000 0.302 29 S C -2.363 172.189 174.600 -0.080 0.000 1.096 29 S CA -1.123 57.087 58.200 0.018 0.000 0.953 29 S CB 2.080 65.255 63.200 -0.042 0.000 1.107 29 S HN 0.460 nan 8.310 nan 0.000 0.503 30 P HA 0.559 nan 4.420 nan 0.000 0.284 30 P C -1.035 176.065 177.300 -0.333 0.000 1.292 30 P CA -0.468 62.247 63.100 -0.642 0.000 0.800 30 P CB 0.763 31.821 31.700 -1.070 0.000 1.188 31 V N -4.130 115.598 119.914 -0.309 0.000 3.160 31 V HA 0.572 4.644 4.120 -0.080 0.000 0.310 31 V C -0.886 175.129 176.094 -0.131 0.000 1.181 31 V CA -1.076 61.100 62.300 -0.207 0.000 1.047 31 V CB 1.469 33.092 31.823 -0.334 0.000 1.068 31 V HN 0.433 nan 8.190 nan 0.000 0.441 32 D N 0.757 121.075 120.400 -0.137 0.000 2.264 32 D HA 0.445 5.038 4.640 -0.080 0.000 0.250 32 D C -0.406 175.785 176.300 -0.182 0.000 1.113 32 D CA -0.112 53.817 54.000 -0.119 0.000 0.871 32 D CB 0.918 41.654 40.800 -0.106 0.000 1.167 32 D HN 0.636 nan 8.370 nan 0.000 0.447 33 I N 3.636 124.074 120.570 -0.219 0.000 2.291 33 I HA 0.113 4.235 4.170 -0.080 0.000 0.292 33 I C 0.271 176.181 176.117 -0.346 0.000 1.064 33 I CA -0.422 60.656 61.300 -0.370 0.000 1.269 33 I CB 0.882 38.507 38.000 -0.625 0.000 1.418 33 I HN 0.339 nan 8.210 nan 0.000 0.485 34 D N 5.780 126.025 120.400 -0.258 0.000 2.393 34 D HA 0.028 4.620 4.640 -0.080 0.000 0.232 34 D C 1.445 177.621 176.300 -0.208 0.000 1.192 34 D CA -0.078 53.816 54.000 -0.177 0.000 0.882 34 D CB 1.248 41.995 40.800 -0.088 0.000 1.038 34 D HN 0.673 nan 8.370 nan 0.000 0.499 35 T N 1.477 115.871 114.554 -0.268 0.000 2.778 35 T HA -0.231 4.072 4.350 -0.080 0.000 0.269 35 T C 1.481 176.064 174.700 -0.196 0.000 1.050 35 T CA 1.104 63.064 62.100 -0.235 0.000 1.137 35 T CB -0.263 68.466 68.868 -0.233 0.000 0.860 35 T HN 0.503 nan 8.240 nan 0.000 0.468 36 H N 0.830 119.899 119.070 -0.002 0.000 2.529 36 H HA 0.145 4.653 4.556 -0.079 0.000 0.277 36 H C 1.775 177.100 175.328 -0.005 0.000 0.999 36 H CA 1.441 57.492 56.048 0.005 0.000 1.256 36 H CB -0.084 29.677 29.762 -0.001 0.000 1.402 36 H HN 0.497 nan 8.280 nan 0.000 0.566 37 T N -0.276 114.319 114.554 0.067 0.000 3.001 37 T HA 0.292 4.594 4.350 -0.080 0.000 0.251 37 T C 1.147 175.852 174.700 0.008 0.000 1.040 37 T CA 0.153 62.272 62.100 0.031 0.000 0.985 37 T CB 0.302 69.175 68.868 0.008 0.000 1.011 37 T HN 0.301 nan 8.240 nan 0.000 0.509 38 A N 1.961 124.775 122.820 -0.011 0.000 2.462 38 A HA 0.489 4.761 4.320 -0.080 0.000 0.243 38 A C 0.238 177.841 177.584 0.032 0.000 1.076 38 A CA -0.181 51.858 52.037 0.004 0.000 0.773 38 A CB 0.153 19.160 19.000 0.012 0.000 1.010 38 A HN 0.228 nan 8.150 nan 0.000 0.493 39 K N 1.578 121.997 120.400 0.032 0.000 2.234 39 K HA 0.322 4.595 4.320 -0.080 0.000 0.277 39 K C -0.967 175.639 176.600 0.009 0.000 1.038 39 K CA -0.364 55.940 56.287 0.029 0.000 0.888 39 K CB 0.369 32.878 32.500 0.016 0.000 1.091 39 K HN 0.557 nan 8.250 nan 0.000 0.467 40 Y N 3.858 124.107 120.300 -0.084 0.000 2.587 40 Y HA 0.147 4.649 4.550 -0.080 0.000 0.344 40 Y C -0.622 175.231 175.900 -0.079 0.000 1.061 40 Y CA -0.088 57.935 58.100 -0.129 0.000 1.370 40 Y CB 0.380 38.769 38.460 -0.118 0.000 1.163 40 Y HN 0.621 nan 8.280 nan 0.000 0.527 41 D N 9.535 129.559 120.400 -0.627 0.000 2.472 41 D HA 0.235 4.827 4.640 -0.080 0.000 0.234 41 D C -1.974 173.915 176.300 -0.685 0.000 1.088 41 D CA -2.409 51.299 54.000 -0.486 0.000 0.882 41 D CB 1.370 42.032 40.800 -0.229 0.000 1.037 41 D HN 0.391 nan 8.370 nan 0.000 0.520 42 P HA -0.088 nan 4.420 nan 0.000 0.236 42 P C 0.660 177.839 177.300 -0.203 0.000 1.172 42 P CA 0.465 63.279 63.100 -0.476 0.000 0.759 42 P CB 0.200 31.788 31.700 -0.188 0.000 0.843 43 S N -1.491 114.106 115.700 -0.173 0.000 2.548 43 S HA 0.116 4.538 4.470 -0.080 0.000 0.215 43 S C 0.937 175.499 174.600 -0.062 0.000 0.976 43 S CA -0.372 57.777 58.200 -0.086 0.000 0.908 43 S CB -0.763 62.400 63.200 -0.061 0.000 0.781 43 S HN 0.063 nan 8.310 nan 0.000 0.519 44 L N 2.149 123.318 121.223 -0.090 0.000 2.455 44 L HA 0.289 4.581 4.340 -0.080 0.000 0.272 44 L C 0.309 177.187 176.870 0.014 0.000 1.174 44 L CA -0.226 54.603 54.840 -0.017 0.000 0.869 44 L CB 0.461 42.498 42.059 -0.037 0.000 1.130 44 L HN 0.043 nan 8.230 nan 0.000 0.474 45 K N 4.664 125.099 120.400 0.058 0.000 2.090 45 K HA 0.396 4.669 4.320 -0.080 0.000 0.249 45 K C -2.252 174.415 176.600 0.113 0.000 0.995 45 K CA -1.303 55.016 56.287 0.054 0.000 0.914 45 K CB 0.442 32.956 32.500 0.024 0.000 1.057 45 K HN 0.275 nan 8.250 nan 0.000 0.462 46 P HA 0.053 nan 4.420 nan 0.000 0.274 46 P C -0.417 176.911 177.300 0.048 0.000 1.231 46 P CA -0.199 62.963 63.100 0.104 0.000 0.790 46 P CB 0.562 32.289 31.700 0.045 0.000 0.951 47 L N 1.292 122.533 121.223 0.031 0.000 2.461 47 L HA 0.118 4.410 4.340 -0.080 0.000 0.272 47 L C 0.986 177.780 176.870 -0.127 0.000 1.197 47 L CA 0.402 55.163 54.840 -0.131 0.000 0.836 47 L CB 0.605 42.536 42.059 -0.214 0.000 1.105 47 L HN 0.443 nan 8.230 nan 0.000 0.477 48 S N 2.857 118.458 115.700 -0.165 0.000 2.669 48 S HA 0.468 4.890 4.470 -0.080 0.000 0.315 48 S C -0.770 173.697 174.600 -0.222 0.000 1.106 48 S CA -0.666 57.441 58.200 -0.155 0.000 1.107 48 S CB 0.801 63.932 63.200 -0.114 0.000 0.990 48 S HN 0.278 nan 8.310 nan 0.000 0.471 49 V N 5.034 124.786 119.914 -0.272 0.000 2.347 49 V HA 0.501 4.574 4.120 -0.080 0.000 0.280 49 V C -0.176 175.695 176.094 -0.371 0.000 1.021 49 V CA -0.591 61.439 62.300 -0.450 0.000 0.847 49 V CB 1.450 32.923 31.823 -0.582 0.000 0.990 49 V HN 0.879 nan 8.190 nan 0.000 0.444 50 S N 5.080 120.609 115.700 -0.284 0.000 2.406 50 S HA 0.443 4.865 4.470 -0.080 0.000 0.224 50 S C -0.388 174.283 174.600 0.119 0.000 1.426 50 S CA -0.416 57.731 58.200 -0.088 0.000 1.179 50 S CB 0.178 63.355 63.200 -0.038 0.000 1.042 50 S HN 0.648 nan 8.310 nan 0.000 0.479 51 Y N 1.761 122.040 120.300 -0.036 0.000 2.555 51 Y HA 0.136 4.640 4.550 -0.077 0.000 0.259 51 Y C 1.751 177.639 175.900 -0.019 0.000 1.179 51 Y CA -1.563 56.516 58.100 -0.036 0.000 1.230 51 Y CB -0.312 38.118 38.460 -0.050 0.000 1.146 51 Y HN 0.604 nan 8.280 nan 0.000 0.526 52 D N -0.598 119.877 120.400 0.125 0.000 2.310 52 D HA -0.180 4.412 4.640 -0.080 0.000 0.212 52 D C 1.017 177.354 176.300 0.061 0.000 0.965 52 D CA 0.801 54.842 54.000 0.069 0.000 0.879 52 D CB 0.225 41.046 40.800 0.035 0.000 0.921 52 D HN 0.239 nan 8.370 nan 0.000 0.510 53 Q N 0.396 120.239 119.800 0.071 0.000 2.157 53 Q HA 0.377 4.669 4.340 -0.080 0.000 0.229 53 Q C -0.582 175.466 176.000 0.079 0.000 0.827 53 Q CA -0.343 55.496 55.803 0.061 0.000 1.055 53 Q CB 0.802 29.568 28.738 0.047 0.000 1.157 53 Q HN 0.298 nan 8.270 nan 0.000 0.482 54 A N 0.184 123.061 122.820 0.094 0.000 2.488 54 A HA 0.392 4.664 4.320 -0.080 0.000 0.249 54 A C -0.182 177.533 177.584 0.219 0.000 1.083 54 A CA 0.281 52.400 52.037 0.137 0.000 0.768 54 A CB 0.261 19.310 19.000 0.081 0.000 1.017 54 A HN 0.241 nan 8.150 nan 0.000 0.496 55 T N 2.891 117.620 114.554 0.290 0.000 2.893 55 T HA 0.428 4.730 4.350 -0.080 0.000 0.324 55 T C 0.326 175.140 174.700 0.190 0.000 1.082 55 T CA -0.163 62.061 62.100 0.208 0.000 0.983 55 T CB 0.427 69.371 68.868 0.127 0.000 1.005 55 T HN 0.877 nan 8.240 nan 0.000 0.475 56 S N 3.133 118.834 115.700 0.001 0.000 2.592 56 S HA 0.549 4.972 4.470 -0.080 0.000 0.271 56 S C 0.770 175.248 174.600 -0.203 0.000 1.326 56 S CA -0.788 57.130 58.200 -0.470 0.000 1.024 56 S CB 0.965 63.932 63.200 -0.387 0.000 0.921 56 S HN 0.587 nan 8.310 nan 0.000 0.527 57 L N 0.090 121.189 121.223 -0.206 0.000 2.678 57 L HA 0.492 4.785 4.340 -0.080 0.000 0.211 57 L C 1.059 177.915 176.870 -0.024 0.000 1.043 57 L CA -0.093 54.702 54.840 -0.075 0.000 0.881 57 L CB 0.201 42.234 42.059 -0.043 0.000 1.361 57 L HN 0.664 nan 8.230 nan 0.000 0.484 58 R N 0.077 120.551 120.500 -0.043 0.000 2.764 58 R HA 0.640 4.932 4.340 -0.080 0.000 0.270 58 R C -2.002 174.255 176.300 -0.072 0.000 1.014 58 R CA -0.593 55.499 56.100 -0.013 0.000 0.904 58 R CB 2.991 33.274 30.300 -0.029 0.000 1.236 58 R HN -0.011 nan 8.270 nan 0.000 0.466 59 I N 4.480 124.984 120.570 -0.110 0.000 2.582 59 I HA 0.494 4.616 4.170 -0.080 0.000 0.292 59 I C -1.679 174.353 176.117 -0.143 0.000 1.066 59 I CA -0.958 60.208 61.300 -0.224 0.000 1.053 59 I CB 1.728 39.412 38.000 -0.526 0.000 1.241 59 I HN 0.660 nan 8.210 nan 0.000 0.421 60 L N 5.044 126.217 121.223 -0.083 0.000 2.466 60 L HA 0.646 4.938 4.340 -0.080 0.000 0.258 60 L C -1.644 175.235 176.870 0.015 0.000 0.973 60 L CA -0.800 54.013 54.840 -0.045 0.000 0.826 60 L CB 1.954 43.995 42.059 -0.029 0.000 1.372 60 L HN 0.522 nan 8.230 nan 0.000 0.409 61 N N 2.187 120.885 118.700 -0.003 0.000 2.420 61 N HA 0.174 4.867 4.740 -0.080 0.000 0.249 61 N C -0.311 175.204 175.510 0.008 0.000 1.033 61 N CA -0.309 52.762 53.050 0.035 0.000 0.944 61 N CB 0.925 39.408 38.487 -0.007 0.000 1.113 61 N HN 0.888 nan 8.380 nan 0.000 0.502 62 N N 3.177 121.892 118.700 0.025 0.000 2.268 62 N HA 0.140 4.832 4.740 -0.080 0.000 0.204 62 N C 0.998 176.388 175.510 -0.201 0.000 1.124 62 N CA 0.316 53.350 53.050 -0.027 0.000 0.838 62 N CB -0.085 38.436 38.487 0.057 0.000 0.994 62 N HN 0.667 nan 8.380 nan 0.000 0.489 63 G N -0.224 108.475 108.800 -0.169 0.000 2.205 63 G HA2 -0.340 3.572 3.960 -0.080 0.000 0.261 63 G HA3 -0.340 3.572 3.960 -0.080 0.000 0.261 63 G C 0.532 175.276 174.900 -0.259 0.000 0.980 63 G CA 0.743 45.678 45.100 -0.275 0.000 0.632 63 G HN 0.648 nan 8.290 nan 0.000 0.533 64 H N -0.558 118.637 119.070 0.208 0.000 3.400 64 H HA 0.675 5.222 4.556 -0.015 0.000 0.251 64 H C 1.020 176.486 175.328 0.229 0.000 1.040 64 H CA 0.784 57.021 56.048 0.316 0.000 1.175 64 H CB 0.954 30.843 29.762 0.211 0.000 1.487 64 H HN 1.118 nan 8.280 nan 0.000 0.505 65 A N 0.584 123.536 122.820 0.221 0.000 2.428 65 A HA 0.480 4.752 4.320 -0.080 0.000 0.304 65 A C -1.904 175.806 177.584 0.210 0.000 1.085 65 A CA -0.843 51.275 52.037 0.135 0.000 0.605 65 A CB 0.248 19.238 19.000 -0.017 0.000 1.393 65 A HN 0.193 nan 8.150 nan 0.000 0.541 66 F N 0.087 120.128 119.950 0.152 0.000 2.520 66 F HA 0.771 5.238 4.527 -0.099 0.000 0.322 66 F C -0.494 175.324 175.800 0.030 0.000 1.103 66 F CA -0.826 57.187 58.000 0.022 0.000 0.926 66 F CB 1.357 40.301 39.000 -0.094 0.000 1.154 66 F HN 0.500 nan 8.300 nan 0.000 0.453 67 N N 1.977 120.747 118.700 0.117 0.000 2.362 67 N HA 0.579 5.271 4.740 -0.080 0.000 0.298 67 N C -1.637 173.807 175.510 -0.110 0.000 1.048 67 N CA -1.048 52.006 53.050 0.007 0.000 0.858 67 N CB 2.737 41.237 38.487 0.021 0.000 1.218 67 N HN 0.422 nan 8.380 nan 0.000 0.488 68 V N 2.227 121.939 119.914 -0.337 0.000 2.350 68 V HA 0.179 4.251 4.120 -0.080 0.000 0.276 68 V C -0.027 175.853 176.094 -0.356 0.000 1.028 68 V CA -0.465 61.542 62.300 -0.489 0.000 0.860 68 V CB 0.892 32.167 31.823 -0.914 0.000 0.990 68 V HN 0.661 nan 8.190 nan 0.000 0.453 69 E N 4.082 124.127 120.200 -0.258 0.000 2.283 69 E HA 0.618 4.920 4.350 -0.080 0.000 0.271 69 E C -1.365 175.065 176.600 -0.283 0.000 1.031 69 E CA -0.356 55.980 56.400 -0.108 0.000 0.868 69 E CB 1.653 31.333 29.700 -0.035 0.000 1.094 69 E HN 0.487 nan 8.360 nan 0.000 0.401 70 F N 0.430 120.403 119.950 0.038 0.000 2.561 70 F HA 0.160 4.640 4.527 -0.078 0.000 0.321 70 F C 0.148 175.988 175.800 0.067 0.000 1.065 70 F CA -1.131 56.903 58.000 0.056 0.000 0.934 70 F CB 1.353 40.379 39.000 0.042 0.000 1.215 70 F HN 0.299 nan 8.300 nan 0.000 0.471 71 D N 1.790 122.338 120.400 0.246 0.000 2.344 71 D HA 0.063 4.655 4.640 -0.080 0.000 0.253 71 D C -0.091 176.323 176.300 0.189 0.000 1.255 71 D CA -0.093 54.010 54.000 0.172 0.000 0.894 71 D CB 0.341 41.216 40.800 0.124 0.000 1.067 71 D HN 0.534 nan 8.370 nan 0.000 0.492 72 D N 1.162 121.685 120.400 0.205 0.000 2.643 72 D HA -0.038 4.554 4.640 -0.080 0.000 0.244 72 D C 0.899 177.331 176.300 0.219 0.000 1.257 72 D CA -0.265 53.867 54.000 0.219 0.000 0.831 72 D CB -0.256 40.762 40.800 0.364 0.000 1.043 72 D HN 0.193 nan 8.370 nan 0.000 0.488 73 S N -1.042 114.752 115.700 0.157 0.000 2.489 73 S HA 0.004 4.426 4.470 -0.080 0.000 0.228 73 S C 0.778 175.437 174.600 0.098 0.000 0.995 73 S CA 0.190 58.470 58.200 0.134 0.000 0.934 73 S CB -0.059 63.200 63.200 0.098 0.000 0.771 73 S HN 0.311 nan 8.310 nan 0.000 0.522 74 Q N -0.033 119.810 119.800 0.072 0.000 2.501 74 Q HA 0.337 4.629 4.340 -0.080 0.000 0.288 74 Q C -1.738 174.266 176.000 0.006 0.000 1.051 74 Q CA -0.922 54.902 55.803 0.035 0.000 0.788 74 Q CB 1.186 29.945 28.738 0.034 0.000 1.469 74 Q HN 0.048 nan 8.270 nan 0.000 0.416 75 D N 1.629 122.019 120.400 -0.017 0.000 2.745 75 D HA 0.024 4.616 4.640 -0.080 0.000 0.229 75 D C 0.366 176.665 176.300 -0.002 0.000 1.088 75 D CA 0.537 54.516 54.000 -0.034 0.000 1.054 75 D CB 0.223 40.994 40.800 -0.048 0.000 1.132 75 D HN 0.289 nan 8.370 nan 0.000 0.464 76 K N 0.203 120.613 120.400 0.017 0.000 2.076 76 K HA 0.104 4.376 4.320 -0.080 0.000 0.204 76 K C 0.773 177.404 176.600 0.052 0.000 1.051 76 K CA 0.582 56.892 56.287 0.039 0.000 0.949 76 K CB 0.496 33.032 32.500 0.059 0.000 0.726 76 K HN 0.110 nan 8.250 nan 0.000 0.443 77 A N 1.665 124.511 122.820 0.043 0.000 2.410 77 A HA 0.456 4.729 4.320 -0.080 0.000 0.289 77 A C -0.487 177.185 177.584 0.147 0.000 1.200 77 A CA -0.770 51.330 52.037 0.106 0.000 0.751 77 A CB 0.767 19.712 19.000 -0.093 0.000 1.161 77 A HN 0.015 nan 8.150 nan 0.000 0.459 78 V N 0.206 120.228 119.914 0.180 0.000 3.046 78 V HA 0.931 5.004 4.120 -0.080 0.000 0.316 78 V C -0.887 175.261 176.094 0.089 0.000 1.104 78 V CA -1.091 61.286 62.300 0.128 0.000 1.006 78 V CB 1.774 33.607 31.823 0.016 0.000 1.058 78 V HN 0.900 nan 8.190 nan 0.000 0.440 79 L N 1.950 123.172 121.223 -0.002 0.000 2.381 79 L HA 0.791 5.083 4.340 -0.080 0.000 0.274 79 L C -0.373 176.416 176.870 -0.135 0.000 0.988 79 L CA -0.035 54.686 54.840 -0.199 0.000 0.824 79 L CB 1.383 43.112 42.059 -0.550 0.000 1.263 79 L HN 0.960 nan 8.230 nan 0.000 0.410 80 K N 2.568 122.878 120.400 -0.150 0.000 2.430 80 K HA 0.888 5.160 4.320 -0.080 0.000 0.268 80 K C -0.282 176.238 176.600 -0.133 0.000 1.043 80 K CA -0.622 55.607 56.287 -0.097 0.000 0.899 80 K CB 1.789 34.252 32.500 -0.061 0.000 1.472 80 K HN 0.862 nan 8.250 nan 0.000 0.451 81 G N -0.049 108.697 108.800 -0.090 0.000 2.598 81 G HA2 0.052 3.965 3.960 -0.080 0.000 0.244 81 G HA3 0.052 3.965 3.960 -0.080 0.000 0.244 81 G C 0.497 175.329 174.900 -0.114 0.000 1.302 81 G CA 0.064 45.115 45.100 -0.082 0.000 0.903 81 G HN 1.310 nan 8.290 nan 0.000 0.575 82 G N -0.832 107.927 108.800 -0.068 0.000 2.583 82 G HA2 -0.067 3.846 3.960 -0.080 0.000 0.292 82 G HA3 -0.067 3.846 3.960 -0.080 0.000 0.292 82 G C -0.341 174.563 174.900 0.006 0.000 1.203 82 G CA 1.764 46.835 45.100 -0.048 0.000 0.987 82 G HN 1.612 nan 8.290 nan 0.000 0.554 83 P HA 0.278 nan 4.420 nan 0.000 0.261 83 P C 0.720 177.992 177.300 -0.047 0.000 1.268 83 P CA 0.141 63.240 63.100 -0.003 0.000 0.833 83 P CB 0.041 31.755 31.700 0.024 0.000 1.231 84 L N 0.135 121.298 121.223 -0.100 0.000 2.418 84 L HA 0.407 4.700 4.340 -0.080 0.000 0.265 84 L C 0.520 177.408 176.870 0.031 0.000 1.143 84 L CA -0.086 54.713 54.840 -0.068 0.000 0.809 84 L CB 0.377 42.320 42.059 -0.193 0.000 1.124 84 L HN -0.213 nan 8.230 nan 0.000 0.456 85 D N 1.531 122.004 120.400 0.121 0.000 2.454 85 D HA 0.513 5.105 4.640 -0.080 0.000 0.247 85 D C 0.161 176.517 176.300 0.093 0.000 1.129 85 D CA 0.523 54.574 54.000 0.086 0.000 0.877 85 D CB 1.711 42.550 40.800 0.064 0.000 1.082 85 D HN 0.769 nan 8.370 nan 0.000 0.537 86 G N 2.031 110.855 108.800 0.040 0.000 2.466 86 G HA2 -0.144 3.768 3.960 -0.080 0.000 0.316 86 G HA3 -0.144 3.768 3.960 -0.080 0.000 0.316 86 G C -0.583 174.309 174.900 -0.012 0.000 1.270 86 G CA -0.837 44.238 45.100 -0.042 0.000 0.982 86 G HN 0.348 nan 8.290 nan 0.000 0.506 87 T N 0.645 115.113 114.554 -0.143 0.000 2.824 87 T HA 0.650 4.952 4.350 -0.080 0.000 0.280 87 T C -1.206 173.337 174.700 -0.261 0.000 0.995 87 T CA 0.041 62.073 62.100 -0.113 0.000 1.009 87 T CB 1.206 69.992 68.868 -0.137 0.000 0.955 87 T HN 0.494 nan 8.240 nan 0.000 0.452 88 Y N 1.595 121.786 120.300 -0.180 0.000 2.350 88 Y HA 0.473 4.975 4.550 -0.081 0.000 0.338 88 Y C 0.706 176.504 175.900 -0.171 0.000 0.961 88 Y CA -1.048 56.936 58.100 -0.192 0.000 1.100 88 Y CB 1.323 39.703 38.460 -0.134 0.000 1.179 88 Y HN 0.346 nan 8.280 nan 0.000 0.454 89 R N 2.597 122.912 120.500 -0.308 0.000 2.297 89 R HA 0.388 4.680 4.340 -0.080 0.000 0.308 89 R C -0.946 175.251 176.300 -0.172 0.000 1.029 89 R CA -1.095 54.818 56.100 -0.311 0.000 0.929 89 R CB 1.164 31.068 30.300 -0.660 0.000 1.046 89 R HN 0.548 nan 8.270 nan 0.000 0.461 90 L N 4.301 125.436 121.223 -0.147 0.000 2.410 90 L HA 0.128 4.420 4.340 -0.080 0.000 0.273 90 L C 0.440 177.221 176.870 -0.148 0.000 1.144 90 L CA 0.810 55.386 54.840 -0.441 0.000 0.863 90 L CB 0.629 42.288 42.059 -0.667 0.000 1.140 90 L HN 0.814 nan 8.230 nan 0.000 0.463 91 I N 2.321 122.888 120.570 -0.005 0.000 3.718 91 I HA 0.209 4.331 4.170 -0.080 0.000 0.297 91 I C -0.432 175.852 176.117 0.279 0.000 1.220 91 I CA 0.057 61.492 61.300 0.225 0.000 1.381 91 I CB 0.281 38.496 38.000 0.360 0.000 1.238 91 I HN 0.901 nan 8.210 nan 0.000 0.448 92 Q N 0.440 120.369 119.800 0.215 0.000 2.702 92 Q HA 0.378 4.670 4.340 -0.080 0.000 0.289 92 Q C -1.306 174.862 176.000 0.281 0.000 0.923 92 Q CA -0.791 55.188 55.803 0.294 0.000 0.787 92 Q CB 1.198 30.056 28.738 0.200 0.000 1.476 92 Q HN 0.155 nan 8.270 nan 0.000 0.402 93 F N -1.071 119.032 119.950 0.255 0.000 2.588 93 F HA 0.936 5.420 4.527 -0.072 0.000 0.314 93 F C -0.906 174.952 175.800 0.097 0.000 1.069 93 F CA -0.620 57.432 58.000 0.087 0.000 0.931 93 F CB 1.987 40.988 39.000 0.002 0.000 1.260 93 F HN 0.868 nan 8.300 nan 0.000 0.465 94 H N -0.291 118.878 119.070 0.166 0.000 2.990 94 H HA 0.631 5.143 4.556 -0.073 0.000 0.336 94 H C -2.276 172.922 175.328 -0.216 0.000 1.306 94 H CA -1.135 54.890 56.048 -0.039 0.000 1.118 94 H CB 1.778 31.503 29.762 -0.061 0.000 1.856 94 H HN 0.643 nan 8.280 nan 0.000 0.538 95 F N -0.102 119.802 119.950 -0.076 0.000 2.598 95 F HA 0.501 4.977 4.527 -0.085 0.000 0.327 95 F C 0.250 176.076 175.800 0.043 0.000 1.057 95 F CA -0.619 57.421 58.000 0.068 0.000 0.957 95 F CB 1.752 40.897 39.000 0.240 0.000 1.278 95 F HN 0.427 nan 8.300 nan 0.000 0.484 96 H N -0.011 119.370 119.070 0.519 0.000 2.679 96 H HA 0.375 4.887 4.556 -0.074 0.000 0.360 96 H C -1.491 174.142 175.328 0.507 0.000 1.105 96 H CA -0.900 55.316 56.048 0.280 0.000 1.196 96 H CB 2.240 32.134 29.762 0.220 0.000 1.636 96 H HN 0.819 nan 8.280 nan 0.000 0.531 97 W N 1.451 123.004 121.300 0.422 0.000 2.988 97 W HA 0.677 5.280 4.660 -0.096 0.000 0.355 97 W C -0.970 175.789 176.519 0.400 0.000 1.233 97 W CA -1.288 56.275 57.345 0.363 0.000 1.176 97 W CB 0.537 30.218 29.460 0.368 0.000 1.477 97 W HN 0.712 nan 8.180 nan 0.000 0.582 98 G N -0.321 108.790 108.800 0.519 0.000 2.735 98 G HA2 0.438 4.351 3.960 -0.080 0.000 0.301 98 G HA3 0.438 4.351 3.960 -0.080 0.000 0.301 98 G C 0.108 175.255 174.900 0.410 0.000 1.279 98 G CA -0.456 44.912 45.100 0.447 0.000 1.019 98 G HN 0.983 nan 8.290 nan 0.000 0.497 99 S N -1.403 114.490 115.700 0.321 0.000 2.562 99 S HA 0.325 4.748 4.470 -0.080 0.000 0.221 99 S C 0.549 175.262 174.600 0.189 0.000 0.975 99 S CA 0.046 58.393 58.200 0.246 0.000 0.918 99 S CB -0.382 62.940 63.200 0.204 0.000 0.772 99 S HN 0.323 nan 8.310 nan 0.000 0.531 100 L N 0.417 121.749 121.223 0.183 0.000 2.465 100 L HA 0.436 4.728 4.340 -0.080 0.000 0.257 100 L C -0.266 176.667 176.870 0.105 0.000 0.988 100 L CA -0.885 54.028 54.840 0.122 0.000 0.827 100 L CB 1.730 43.849 42.059 0.101 0.000 1.397 100 L HN -0.174 nan 8.230 nan 0.000 0.410 101 D N 1.239 121.679 120.400 0.067 0.000 2.263 101 D HA -0.084 4.508 4.640 -0.080 0.000 0.208 101 D C 1.643 177.955 176.300 0.021 0.000 0.971 101 D CA 1.337 55.366 54.000 0.048 0.000 0.867 101 D CB 0.124 40.940 40.800 0.027 0.000 0.929 101 D HN 0.820 nan 8.370 nan 0.000 0.492 102 G N 0.201 109.004 108.800 0.005 0.000 3.124 102 G HA2 0.008 3.921 3.960 -0.080 0.000 0.212 102 G HA3 0.008 3.921 3.960 -0.080 0.000 0.212 102 G C 0.405 175.262 174.900 -0.071 0.000 1.181 102 G CA -0.071 45.005 45.100 -0.039 0.000 0.803 102 G HN 0.354 nan 8.290 nan 0.000 0.529 103 Q N -3.211 116.556 119.800 -0.056 0.000 2.482 103 Q HA 0.607 4.899 4.340 -0.080 0.000 0.286 103 Q C 0.033 175.932 176.000 -0.168 0.000 1.007 103 Q CA -0.522 55.167 55.803 -0.190 0.000 0.801 103 Q CB 1.533 30.198 28.738 -0.120 0.000 1.455 103 Q HN 0.327 nan 8.270 nan 0.000 0.398 104 G N 0.696 109.195 108.800 -0.502 0.000 3.611 104 G HA2 -0.133 3.780 3.960 -0.080 0.000 0.217 104 G HA3 -0.133 3.780 3.960 -0.080 0.000 0.217 104 G C 0.050 174.837 174.900 -0.187 0.000 1.023 104 G CA 0.128 45.086 45.100 -0.237 0.000 0.887 104 G HN 1.110 nan 8.290 nan 0.000 0.420 105 S N 0.479 116.110 115.700 -0.117 0.000 2.614 105 S HA 0.603 5.026 4.470 -0.080 0.000 0.265 105 S C 0.803 175.389 174.600 -0.023 0.000 1.303 105 S CA 0.573 58.838 58.200 0.108 0.000 1.000 105 S CB 2.083 65.500 63.200 0.362 0.000 0.935 105 S HN 0.361 nan 8.310 nan 0.000 0.551 106 E N 0.429 120.701 120.200 0.121 0.000 2.110 106 E HA 0.049 4.352 4.350 -0.080 0.000 0.193 106 E C -0.107 176.461 176.600 -0.054 0.000 0.950 106 E CA 0.448 56.868 56.400 0.033 0.000 0.840 106 E CB -0.147 29.524 29.700 -0.048 0.000 0.809 106 E HN 0.761 nan 8.360 nan 0.000 0.465 107 H N 0.660 119.817 119.070 0.144 0.000 2.551 107 H HA 0.161 4.669 4.556 -0.080 0.000 0.358 107 H C 0.004 175.459 175.328 0.210 0.000 1.151 107 H CA 0.343 56.480 56.048 0.149 0.000 1.374 107 H CB 1.061 30.952 29.762 0.216 0.000 1.473 107 H HN 0.010 nan 8.280 nan 0.000 0.574 108 T N -0.878 113.780 114.554 0.173 0.000 2.916 108 T HA 0.593 4.895 4.350 -0.080 0.000 0.292 108 T C -0.821 173.850 174.700 -0.050 0.000 1.055 108 T CA -1.009 61.099 62.100 0.013 0.000 1.009 108 T CB 1.284 70.115 68.868 -0.061 0.000 1.118 108 T HN 0.266 nan 8.240 nan 0.000 0.497 109 V N 2.466 122.302 119.914 -0.131 0.000 2.350 109 V HA 0.357 4.429 4.120 -0.080 0.000 0.285 109 V C -0.497 175.506 176.094 -0.151 0.000 1.014 109 V CA -0.543 61.650 62.300 -0.177 0.000 0.831 109 V CB 0.665 32.421 31.823 -0.113 0.000 1.000 109 V HN 1.111 nan 8.190 nan 0.000 0.433 110 D N 4.873 125.180 120.400 -0.156 0.000 2.723 110 D HA -0.169 4.424 4.640 -0.080 0.000 0.236 110 D C 0.998 177.243 176.300 -0.092 0.000 1.138 110 D CA 0.912 54.849 54.000 -0.104 0.000 0.676 110 D CB -0.478 40.276 40.800 -0.078 0.000 1.069 110 D HN 0.793 nan 8.370 nan 0.000 0.430 111 K N -2.836 117.504 120.400 -0.101 0.000 3.547 111 K HA -0.265 4.007 4.320 -0.080 0.000 0.309 111 K C 0.533 177.060 176.600 -0.122 0.000 1.324 111 K CA 1.421 57.652 56.287 -0.094 0.000 0.988 111 K CB -1.583 30.874 32.500 -0.071 0.000 1.261 111 K HN 0.626 nan 8.250 nan 0.000 0.444 112 K N 2.324 122.629 120.400 -0.157 0.000 2.276 112 K HA 0.186 4.458 4.320 -0.080 0.000 0.283 112 K C -0.403 176.035 176.600 -0.270 0.000 1.044 112 K CA -0.094 56.052 56.287 -0.234 0.000 0.944 112 K CB 0.617 32.938 32.500 -0.299 0.000 1.012 112 K HN -0.013 nan 8.250 nan 0.000 0.472 113 K N 3.116 123.352 120.400 -0.275 0.000 2.123 113 K HA 0.243 4.515 4.320 -0.080 0.000 0.259 113 K C -0.957 175.476 176.600 -0.280 0.000 0.960 113 K CA -0.687 55.464 56.287 -0.227 0.000 0.872 113 K CB 1.052 33.405 32.500 -0.246 0.000 1.079 113 K HN 0.418 nan 8.250 nan 0.000 0.440 114 Y N -0.527 119.680 120.300 -0.155 0.000 2.596 114 Y HA 0.253 4.755 4.550 -0.080 0.000 0.326 114 Y C 1.260 177.155 175.900 -0.007 0.000 1.167 114 Y CA -0.451 57.609 58.100 -0.066 0.000 1.246 114 Y CB 1.394 39.852 38.460 -0.004 0.000 1.347 114 Y HN 0.737 nan 8.280 nan 0.000 0.515 115 A N 0.831 123.782 122.820 0.218 0.000 1.972 115 A HA 0.333 4.605 4.320 -0.080 0.000 0.219 115 A C 0.746 178.479 177.584 0.248 0.000 1.169 115 A CA 1.755 53.893 52.037 0.169 0.000 0.635 115 A CB -0.541 18.536 19.000 0.129 0.000 0.810 115 A HN 0.765 nan 8.150 nan 0.000 0.446 116 A N -1.868 121.145 122.820 0.321 0.000 2.564 116 A HA 0.653 4.925 4.320 -0.080 0.000 0.291 116 A C -1.039 176.798 177.584 0.421 0.000 1.102 116 A CA -0.203 52.089 52.037 0.425 0.000 0.660 116 A CB 0.656 19.965 19.000 0.515 0.000 1.283 116 A HN 0.227 nan 8.150 nan 0.000 0.430 117 E N -0.092 120.366 120.200 0.429 0.000 2.308 117 E HA 0.539 4.842 4.350 -0.080 0.000 0.275 117 E C -2.006 174.661 176.600 0.111 0.000 0.890 117 E CA -0.656 55.904 56.400 0.267 0.000 0.754 117 E CB 1.856 31.701 29.700 0.241 0.000 1.207 117 E HN 0.739 nan 8.360 nan 0.000 0.426 118 L N 4.357 125.560 121.223 -0.034 0.000 2.307 118 L HA 0.425 4.717 4.340 -0.080 0.000 0.282 118 L C -1.446 175.353 176.870 -0.118 0.000 1.051 118 L CA -0.118 54.520 54.840 -0.337 0.000 0.804 118 L CB 1.061 42.883 42.059 -0.395 0.000 1.197 118 L HN 0.631 nan 8.230 nan 0.000 0.431 119 H N 5.631 124.531 119.070 -0.283 0.000 2.708 119 H HA 0.452 4.959 4.556 -0.081 0.000 0.320 119 H C -1.085 174.118 175.328 -0.207 0.000 0.991 119 H CA -0.834 55.090 56.048 -0.207 0.000 1.243 119 H CB 1.345 30.915 29.762 -0.320 0.000 1.446 119 H HN 0.472 nan 8.280 nan 0.000 0.502 120 L N 4.602 125.857 121.223 0.054 0.000 2.262 120 L HA 0.255 4.548 4.340 -0.080 0.000 0.288 120 L C -0.377 176.523 176.870 0.049 0.000 1.035 120 L CA -0.717 54.158 54.840 0.057 0.000 0.820 120 L CB 1.176 43.291 42.059 0.094 0.000 1.204 120 L HN 0.368 nan 8.230 nan 0.000 0.424 121 V N 2.888 122.802 119.914 0.000 0.000 2.432 121 V HA 0.330 4.402 4.120 -0.080 0.000 0.275 121 V C -0.377 175.668 176.094 -0.081 0.000 1.043 121 V CA -0.579 61.744 62.300 0.037 0.000 0.925 121 V CB 0.653 32.564 31.823 0.146 0.000 0.985 121 V HN 0.619 nan 8.190 nan 0.000 0.466 122 H N 3.431 122.547 119.070 0.077 0.000 2.747 122 H HA 0.683 5.193 4.556 -0.078 0.000 0.371 122 H C -0.696 174.809 175.328 0.295 0.000 1.161 122 H CA -0.684 55.441 56.048 0.129 0.000 1.167 122 H CB 1.714 31.517 29.762 0.067 0.000 1.732 122 H HN 0.790 nan 8.280 nan 0.000 0.544 123 W N 0.923 122.398 121.300 0.292 0.000 2.844 123 W HA 0.424 5.036 4.660 -0.079 0.000 0.340 123 W C -0.834 175.702 176.519 0.029 0.000 1.093 123 W CA -0.910 56.560 57.345 0.210 0.000 1.212 123 W CB 1.047 30.574 29.460 0.112 0.000 1.422 123 W HN 0.440 nan 8.180 nan 0.000 0.515 124 N N 3.269 121.994 118.700 0.042 0.000 2.427 124 N HA 0.001 4.693 4.740 -0.080 0.000 0.269 124 N C 0.710 176.099 175.510 -0.202 0.000 1.235 124 N CA 0.598 53.330 53.050 -0.530 0.000 0.934 124 N CB 0.806 39.075 38.487 -0.363 0.000 1.121 124 N HN 0.525 nan 8.380 nan 0.000 0.480 128 Y N 1.167 121.523 120.300 0.094 0.000 2.546 128 Y HA 0.277 4.779 4.550 -0.080 0.000 0.287 128 Y C 1.822 177.800 175.900 0.129 0.000 1.158 128 Y CA 1.150 59.315 58.100 0.107 0.000 1.307 128 Y CB 0.635 39.153 38.460 0.096 0.000 1.036 128 Y HN 0.495 nan 8.280 nan 0.000 0.532 129 G N 0.476 109.468 108.800 0.321 0.000 2.640 129 G HA2 -0.342 3.570 3.960 -0.080 0.000 0.226 129 G HA3 -0.342 3.570 3.960 -0.080 0.000 0.226 129 G C -0.103 174.919 174.900 0.203 0.000 1.222 129 G CA 0.558 45.812 45.100 0.258 0.000 0.729 129 G HN 0.530 nan 8.290 nan 0.000 0.516 130 D N -1.582 118.752 120.400 -0.110 0.000 2.609 130 D HA 0.553 5.145 4.640 -0.080 0.000 0.239 130 D C 1.138 176.908 176.300 -0.884 0.000 1.229 130 D CA 0.045 53.661 54.000 -0.641 0.000 0.808 130 D CB 1.052 41.674 40.800 -0.297 0.000 1.448 130 D HN 0.741 nan 8.370 nan 0.000 0.433 131 V N 0.260 119.439 119.914 -1.224 0.000 2.380 131 V HA -0.068 4.004 4.120 -0.080 0.000 0.251 131 V C 2.371 178.247 176.094 -0.365 0.000 1.063 131 V CA 2.015 63.815 62.300 -0.832 0.000 1.055 131 V CB -1.429 29.994 31.823 -0.667 0.000 0.657 131 V HN 0.793 nan 8.190 nan 0.000 0.455 132 G N 0.050 108.678 108.800 -0.287 0.000 2.442 132 G HA2 -0.206 3.707 3.960 -0.080 0.000 0.219 132 G HA3 -0.206 3.707 3.960 -0.080 0.000 0.219 132 G C 1.658 176.478 174.900 -0.135 0.000 1.141 132 G CA 0.767 45.768 45.100 -0.165 0.000 0.763 132 G HN 0.431 nan 8.290 nan 0.000 0.554 133 K N 0.880 121.200 120.400 -0.132 0.000 2.076 133 K HA 0.183 4.455 4.320 -0.080 0.000 0.204 133 K C 2.877 179.377 176.600 -0.166 0.000 1.051 133 K CA 1.003 57.233 56.287 -0.095 0.000 0.949 133 K CB -0.880 31.620 32.500 -0.000 0.000 0.726 133 K HN 0.232 nan 8.250 nan 0.000 0.443 134 A N 1.572 124.331 122.820 -0.102 0.000 1.948 134 A HA -0.143 4.129 4.320 -0.080 0.000 0.220 134 A C 2.117 179.613 177.584 -0.146 0.000 1.177 134 A CA 1.994 53.980 52.037 -0.085 0.000 0.636 134 A CB -0.856 18.256 19.000 0.186 0.000 0.815 134 A HN 0.170 nan 8.150 nan 0.000 0.449 135 V N -3.111 116.735 119.914 -0.113 0.000 3.541 135 V HA -0.010 4.063 4.120 -0.080 0.000 0.272 135 V C 1.152 177.184 176.094 -0.104 0.000 1.215 135 V CA 1.607 63.855 62.300 -0.087 0.000 1.176 135 V CB -0.900 30.884 31.823 -0.066 0.000 0.854 135 V HN 0.604 nan 8.190 nan 0.000 0.496 136 Q N -0.070 119.633 119.800 -0.161 0.000 2.179 136 Q HA 0.303 4.595 4.340 -0.080 0.000 0.213 136 Q C -0.228 175.657 176.000 -0.191 0.000 0.833 136 Q CA -0.103 55.614 55.803 -0.143 0.000 0.990 136 Q CB 0.672 29.334 28.738 -0.126 0.000 1.132 136 Q HN 0.657 nan 8.270 nan 0.000 0.493 137 Q N -0.627 119.018 119.800 -0.258 0.000 2.394 137 Q HA 0.274 4.567 4.340 -0.080 0.000 0.273 137 Q C -2.193 173.743 176.000 -0.106 0.000 1.089 137 Q CA -2.211 53.431 55.803 -0.268 0.000 0.812 137 Q CB 1.363 29.696 28.738 -0.675 0.000 1.353 137 Q HN -0.123 nan 8.270 nan 0.000 0.438 138 P HA -0.112 nan 4.420 nan 0.000 0.221 138 P C 0.188 177.523 177.300 0.057 0.000 1.150 138 P CA 1.260 64.373 63.100 0.021 0.000 0.800 138 P CB 0.333 32.055 31.700 0.036 0.000 0.787 139 D N -1.872 118.591 120.400 0.105 0.000 2.670 139 D HA 0.146 4.739 4.640 -0.080 0.000 0.255 139 D C 1.477 177.958 176.300 0.301 0.000 1.286 139 D CA -0.370 53.743 54.000 0.188 0.000 0.830 139 D CB -0.823 40.106 40.800 0.215 0.000 1.065 139 D HN 0.026 nan 8.370 nan 0.000 0.486 140 G N 0.326 109.236 108.800 0.184 0.000 2.403 140 G HA2 0.104 4.017 3.960 -0.080 0.000 0.216 140 G HA3 0.104 4.017 3.960 -0.080 0.000 0.216 140 G C 0.690 175.795 174.900 0.342 0.000 1.154 140 G CA 0.381 45.612 45.100 0.219 0.000 0.784 140 G HN 0.289 nan 8.290 nan 0.000 0.538 141 L N -0.644 120.732 121.223 0.255 0.000 2.301 141 L HA 0.776 5.068 4.340 -0.080 0.000 0.264 141 L C -0.592 176.300 176.870 0.037 0.000 1.016 141 L CA -1.175 53.801 54.840 0.226 0.000 0.821 141 L CB 2.498 44.597 42.059 0.066 0.000 1.346 141 L HN 0.026 nan 8.230 nan 0.000 0.429 142 A N 1.391 124.162 122.820 -0.080 0.000 2.442 142 A HA 0.716 4.988 4.320 -0.080 0.000 0.284 142 A C -1.295 176.110 177.584 -0.298 0.000 1.058 142 A CA -0.402 51.400 52.037 -0.392 0.000 0.738 142 A CB 1.478 20.001 19.000 -0.796 0.000 1.242 142 A HN 0.311 nan 8.150 nan 0.000 0.421 143 V N 2.965 122.558 119.914 -0.535 0.000 2.459 143 V HA 0.457 4.530 4.120 -0.080 0.000 0.295 143 V C -0.512 175.395 176.094 -0.311 0.000 1.029 143 V CA -0.579 61.432 62.300 -0.481 0.000 0.874 143 V CB 1.524 32.721 31.823 -1.044 0.000 0.985 143 V HN 0.802 nan 8.190 nan 0.000 0.438 144 L N 5.003 126.177 121.223 -0.081 0.000 2.255 144 L HA 0.759 5.052 4.340 -0.080 0.000 0.289 144 L C 0.580 177.490 176.870 0.067 0.000 1.046 144 L CA 0.310 55.133 54.840 -0.030 0.000 0.816 144 L CB 0.674 42.733 42.059 -0.000 0.000 1.197 144 L HN 0.722 nan 8.230 nan 0.000 0.427 145 G N 6.288 115.158 108.800 0.116 0.000 2.332 145 G HA2 0.615 4.527 3.960 -0.080 0.000 0.310 145 G HA3 0.615 4.527 3.960 -0.080 0.000 0.310 145 G C -0.801 174.026 174.900 -0.121 0.000 1.123 145 G CA -0.402 44.779 45.100 0.135 0.000 0.873 145 G HN 0.589 nan 8.290 nan 0.000 0.460 146 I N 1.498 121.976 120.570 -0.154 0.000 2.499 146 I HA 0.309 4.431 4.170 -0.080 0.000 0.288 146 I C -0.853 175.139 176.117 -0.209 0.000 1.048 146 I CA -0.676 60.502 61.300 -0.204 0.000 1.062 146 I CB 2.147 40.101 38.000 -0.076 0.000 1.238 146 I HN 0.246 nan 8.210 nan 0.000 0.426 147 F N 5.846 125.744 119.950 -0.088 0.000 2.389 147 F HA 0.428 4.907 4.527 -0.080 0.000 0.337 147 F C -0.094 175.637 175.800 -0.116 0.000 1.112 147 F CA -0.440 57.418 58.000 -0.237 0.000 1.192 147 F CB 0.675 39.144 39.000 -0.886 0.000 1.185 147 F HN 0.136 nan 8.300 nan 0.000 0.552 148 L N 3.094 124.455 121.223 0.229 0.000 2.333 148 L HA 0.454 4.746 4.340 -0.080 0.000 0.280 148 L C -0.448 176.588 176.870 0.276 0.000 1.004 148 L CA -0.713 54.262 54.840 0.226 0.000 0.820 148 L CB 1.742 43.954 42.059 0.255 0.000 1.247 148 L HN 0.603 nan 8.230 nan 0.000 0.416 149 K N 1.936 122.483 120.400 0.245 0.000 2.267 149 K HA 0.807 5.079 4.320 -0.080 0.000 0.246 149 K C -1.169 175.504 176.600 0.123 0.000 0.954 149 K CA -0.890 55.544 56.287 0.246 0.000 0.824 149 K CB 2.011 34.689 32.500 0.298 0.000 1.167 149 K HN 0.155 nan 8.250 nan 0.000 0.431 150 V N 2.265 122.227 119.914 0.079 0.000 2.488 150 V HA 0.491 4.564 4.120 -0.080 0.000 0.277 150 V C 0.586 176.697 176.094 0.029 0.000 1.046 150 V CA 0.815 63.134 62.300 0.033 0.000 0.986 150 V CB 0.324 32.154 31.823 0.012 0.000 0.989 150 V HN 1.092 nan 8.190 nan 0.000 0.475 151 G N 3.763 112.576 108.800 0.020 0.000 3.074 151 G HA2 0.289 4.201 3.960 -0.080 0.000 0.127 151 G HA3 0.289 4.201 3.960 -0.080 0.000 0.127 151 G C -0.160 174.747 174.900 0.011 0.000 1.216 151 G CA 0.295 45.407 45.100 0.019 0.000 1.390 151 G HN 0.790 nan 8.290 nan 0.000 0.676 152 S N 0.456 116.166 115.700 0.017 0.000 2.617 152 S HA 0.713 5.135 4.470 -0.080 0.000 0.269 152 S C 0.492 175.101 174.600 0.014 0.000 1.292 152 S CA 0.352 58.560 58.200 0.014 0.000 1.010 152 S CB 1.483 64.693 63.200 0.017 0.000 0.944 152 S HN 1.718 nan 8.310 nan 0.000 0.536 153 A N 1.028 123.855 122.820 0.011 0.000 2.445 153 A HA 0.470 4.742 4.320 -0.080 0.000 0.242 153 A C 0.228 177.831 177.584 0.031 0.000 1.075 153 A CA -0.333 51.711 52.037 0.013 0.000 0.777 153 A CB -0.092 18.914 19.000 0.011 0.000 1.013 153 A HN 0.756 nan 8.150 nan 0.000 0.493 154 K N 2.746 123.173 120.400 0.045 0.000 2.334 154 K HA 0.468 4.740 4.320 -0.080 0.000 0.265 154 K C -2.318 174.335 176.600 0.088 0.000 1.039 154 K CA -2.148 54.181 56.287 0.071 0.000 0.920 154 K CB 1.198 33.756 32.500 0.096 0.000 1.160 154 K HN 0.281 nan 8.250 nan 0.000 0.451 155 P HA -0.156 nan 4.420 nan 0.000 0.214 155 P C 0.920 178.298 177.300 0.131 0.000 1.163 155 P CA 1.437 64.589 63.100 0.086 0.000 0.889 155 P CB 0.198 31.936 31.700 0.063 0.000 0.790 156 G N -0.832 108.053 108.800 0.142 0.000 2.527 156 G HA2 -0.218 3.694 3.960 -0.080 0.000 0.219 156 G HA3 -0.218 3.694 3.960 -0.080 0.000 0.219 156 G C 1.314 176.440 174.900 0.377 0.000 1.117 156 G CA 0.321 45.545 45.100 0.207 0.000 0.759 156 G HN 0.232 nan 8.290 nan 0.000 0.556 157 L N -0.444 120.960 121.223 0.300 0.000 2.416 157 L HA 0.308 4.600 4.340 -0.080 0.000 0.216 157 L C 2.500 179.522 176.870 0.253 0.000 1.098 157 L CA 1.065 56.102 54.840 0.327 0.000 0.840 157 L CB -0.086 42.121 42.059 0.247 0.000 0.981 157 L HN 0.183 nan 8.230 nan 0.000 0.462 158 Q N 0.440 120.358 119.800 0.197 0.000 2.135 158 Q HA -0.278 4.015 4.340 -0.080 0.000 0.204 158 Q C 2.255 178.354 176.000 0.166 0.000 0.981 158 Q CA 2.086 57.974 55.803 0.141 0.000 0.856 158 Q CB -0.231 28.570 28.738 0.106 0.000 0.902 158 Q HN 0.508 nan 8.270 nan 0.000 0.425 159 K N -1.048 119.508 120.400 0.259 0.000 2.103 159 K HA -0.137 4.135 4.320 -0.080 0.000 0.207 159 K C 1.768 178.543 176.600 0.292 0.000 1.048 159 K CA 1.443 57.912 56.287 0.304 0.000 0.930 159 K CB -0.041 32.727 32.500 0.446 0.000 0.716 159 K HN 0.145 nan 8.250 nan 0.000 0.444 160 V N 0.347 120.380 119.914 0.198 0.000 2.307 160 V HA -0.206 3.867 4.120 -0.080 0.000 0.245 160 V C 2.244 178.252 176.094 -0.142 0.000 1.045 160 V CA 1.411 63.675 62.300 -0.059 0.000 1.024 160 V CB -0.067 31.759 31.823 0.005 0.000 0.651 160 V HN 0.164 nan 8.190 nan 0.000 0.449 161 V N 0.361 120.264 119.914 -0.017 0.000 2.392 161 V HA -0.273 3.800 4.120 -0.080 0.000 0.249 161 V C 2.252 178.296 176.094 -0.084 0.000 1.059 161 V CA 2.230 64.502 62.300 -0.046 0.000 1.051 161 V CB -0.660 31.177 31.823 0.023 0.000 0.658 161 V HN 0.594 nan 8.190 nan 0.000 0.455 162 D N -0.592 119.790 120.400 -0.028 0.000 2.144 162 D HA -0.129 4.464 4.640 -0.080 0.000 0.200 162 D C 2.004 178.267 176.300 -0.061 0.000 0.978 162 D CA 1.330 55.317 54.000 -0.023 0.000 0.833 162 D CB -0.306 40.513 40.800 0.032 0.000 0.961 162 D HN 0.372 nan 8.370 nan 0.000 0.470 163 V N 0.771 120.630 119.914 -0.092 0.000 3.217 163 V HA -0.068 4.004 4.120 -0.080 0.000 0.264 163 V C 2.107 178.054 176.094 -0.244 0.000 1.135 163 V CA 0.530 62.746 62.300 -0.140 0.000 1.142 163 V CB -0.357 31.381 31.823 -0.142 0.000 0.754 163 V HN 0.161 nan 8.190 nan 0.000 0.484 164 L N -0.223 120.807 121.223 -0.321 0.000 2.129 164 L HA -0.207 4.086 4.340 -0.080 0.000 0.212 164 L C 2.292 179.014 176.870 -0.247 0.000 1.087 164 L CA 1.891 56.498 54.840 -0.388 0.000 0.757 164 L CB -0.762 41.026 42.059 -0.452 0.000 0.896 164 L HN 0.339 nan 8.230 nan 0.000 0.434 165 D N -0.415 119.885 120.400 -0.167 0.000 2.218 165 D HA -0.135 4.458 4.640 -0.080 0.000 0.204 165 D C 2.293 178.530 176.300 -0.104 0.000 0.976 165 D CA 1.598 55.530 54.000 -0.115 0.000 0.853 165 D CB 0.060 40.812 40.800 -0.080 0.000 0.939 165 D HN 0.389 nan 8.370 nan 0.000 0.481 166 S N -0.066 115.565 115.700 -0.115 0.000 2.558 166 S HA -0.011 4.411 4.470 -0.080 0.000 0.217 166 S C 1.510 176.046 174.600 -0.107 0.000 0.975 166 S CA -0.190 57.953 58.200 -0.094 0.000 0.912 166 S CB -0.388 62.766 63.200 -0.076 0.000 0.776 166 S HN 0.447 nan 8.310 nan 0.000 0.526 167 I N -2.410 118.072 120.570 -0.146 0.000 3.569 167 I HA 0.501 4.624 4.170 -0.080 0.000 0.334 167 I C 1.153 177.193 176.117 -0.128 0.000 1.570 167 I CA -0.723 60.493 61.300 -0.140 0.000 1.082 167 I CB 0.353 38.242 38.000 -0.185 0.000 1.323 167 I HN -0.045 nan 8.210 nan 0.000 0.489 168 K N 1.869 122.205 120.400 -0.107 0.000 2.103 168 K HA -0.085 4.188 4.320 -0.080 0.000 0.207 168 K C 0.750 177.317 176.600 -0.055 0.000 1.048 168 K CA 1.924 58.160 56.287 -0.084 0.000 0.930 168 K CB 0.051 32.511 32.500 -0.066 0.000 0.716 168 K HN 0.706 nan 8.250 nan 0.000 0.444 169 T N -1.803 112.722 114.554 -0.048 0.000 2.932 169 T HA 0.242 4.544 4.350 -0.080 0.000 0.289 169 T C -0.651 174.028 174.700 -0.035 0.000 1.039 169 T CA -1.123 60.959 62.100 -0.031 0.000 1.024 169 T CB 1.875 70.726 68.868 -0.028 0.000 1.090 169 T HN 0.045 nan 8.240 nan 0.000 0.496 170 K N 0.313 120.695 120.400 -0.031 0.000 2.511 170 K HA 0.268 4.540 4.320 -0.080 0.000 0.280 170 K C 1.419 177.985 176.600 -0.057 0.000 1.008 170 K CA 1.469 57.726 56.287 -0.050 0.000 1.050 170 K CB -0.637 31.820 32.500 -0.071 0.000 0.889 170 K HN 1.137 nan 8.250 nan 0.000 0.484 171 G N 3.232 111.998 108.800 -0.057 0.000 2.234 171 G HA2 -0.245 3.667 3.960 -0.080 0.000 0.235 171 G HA3 -0.245 3.667 3.960 -0.080 0.000 0.235 171 G C -0.139 174.734 174.900 -0.045 0.000 0.997 171 G CA -0.014 45.056 45.100 -0.051 0.000 0.623 171 G HN 0.595 nan 8.290 nan 0.000 0.514 172 K N 1.214 121.585 120.400 -0.047 0.000 2.237 172 K HA 0.550 4.822 4.320 -0.080 0.000 0.270 172 K C 0.261 176.827 176.600 -0.056 0.000 1.015 172 K CA 0.658 56.914 56.287 -0.051 0.000 0.949 172 K CB 1.199 33.664 32.500 -0.058 0.000 0.976 172 K HN 0.639 nan 8.250 nan 0.000 0.472 173 S N -0.287 115.379 115.700 -0.056 0.000 2.541 173 S HA 0.748 5.170 4.470 -0.080 0.000 0.271 173 S C -1.338 173.227 174.600 -0.058 0.000 1.133 173 S CA -1.088 57.075 58.200 -0.061 0.000 0.876 173 S CB 2.020 65.194 63.200 -0.044 0.000 1.105 173 S HN 0.647 nan 8.310 nan 0.000 0.470 174 A N 1.310 124.090 122.820 -0.066 0.000 2.413 174 A HA 0.755 5.027 4.320 -0.080 0.000 0.307 174 A C -1.088 176.500 177.584 0.007 0.000 1.087 174 A CA -0.799 51.217 52.037 -0.036 0.000 0.750 174 A CB 0.864 19.829 19.000 -0.057 0.000 1.296 174 A HN 0.803 nan 8.150 nan 0.000 0.423 175 D N 0.419 120.840 120.400 0.036 0.000 2.424 175 D HA 0.338 4.931 4.640 -0.080 0.000 0.244 175 D C -1.297 175.102 176.300 0.164 0.000 1.134 175 D CA 1.181 55.217 54.000 0.061 0.000 0.881 175 D CB 0.662 41.481 40.800 0.031 0.000 1.191 175 D HN 0.299 nan 8.370 nan 0.000 0.445 176 F N 1.944 121.847 119.950 -0.079 0.000 2.872 176 F HA 0.099 4.585 4.527 -0.069 0.000 0.365 176 F C -0.123 175.639 175.800 -0.064 0.000 1.296 176 F CA -0.584 57.367 58.000 -0.082 0.000 1.199 176 F CB 0.503 39.418 39.000 -0.141 0.000 1.687 176 F HN 0.085 nan 8.300 nan 0.000 0.604 177 T N -1.093 113.348 114.554 -0.188 0.000 2.927 177 T HA 0.380 4.683 4.350 -0.080 0.000 0.281 177 T C 0.384 174.965 174.700 -0.199 0.000 0.998 177 T CA -0.323 61.683 62.100 -0.156 0.000 1.019 177 T CB 1.342 70.167 68.868 -0.073 0.000 1.061 177 T HN 0.480 nan 8.240 nan 0.000 0.518 178 N N -1.403 117.240 118.700 -0.096 0.000 2.741 178 N HA -0.180 4.512 4.740 -0.080 0.000 0.250 178 N C -0.959 174.526 175.510 -0.041 0.000 1.115 178 N CA 0.556 53.572 53.050 -0.057 0.000 0.724 178 N CB -1.845 36.607 38.487 -0.058 0.000 1.090 178 N HN 0.649 nan 8.380 nan 0.000 0.558 179 F N 1.546 121.390 119.950 -0.177 0.000 2.410 179 F HA 0.360 4.844 4.527 -0.072 0.000 0.348 179 F C 0.266 176.147 175.800 0.135 0.000 1.106 179 F CA -1.006 56.952 58.000 -0.070 0.000 1.163 179 F CB 0.791 39.748 39.000 -0.072 0.000 1.129 179 F HN -0.042 nan 8.300 nan 0.000 0.516 180 D N 8.264 128.225 120.400 -0.731 0.000 2.373 180 D HA 0.256 4.848 4.640 -0.080 0.000 0.227 180 D C -1.754 174.182 176.300 -0.607 0.000 1.091 180 D CA -2.249 51.484 54.000 -0.444 0.000 0.840 180 D CB 1.860 42.494 40.800 -0.276 0.000 1.060 180 D HN 0.314 nan 8.370 nan 0.000 0.502 181 P HA -0.051 nan 4.420 nan 0.000 0.226 181 P C 1.049 178.365 177.300 0.027 0.000 1.153 181 P CA 0.353 63.442 63.100 -0.018 0.000 0.777 181 P CB 0.511 32.150 31.700 -0.101 0.000 0.794 182 R N -0.124 120.410 120.500 0.057 0.000 2.193 182 R HA -0.023 4.269 4.340 -0.080 0.000 0.229 182 R C 2.491 178.798 176.300 0.012 0.000 1.110 182 R CA 1.258 57.404 56.100 0.077 0.000 0.988 182 R CB -0.997 29.333 30.300 0.049 0.000 0.871 182 R HN 0.246 nan 8.270 nan 0.000 0.458 183 G N 0.526 109.302 108.800 -0.039 0.000 2.598 183 G HA2 -0.131 3.782 3.960 -0.080 0.000 0.215 183 G HA3 -0.131 3.782 3.960 -0.080 0.000 0.215 183 G C 1.199 176.134 174.900 0.058 0.000 1.131 183 G CA 0.173 45.269 45.100 -0.005 0.000 0.785 183 G HN 0.184 nan 8.290 nan 0.000 0.539 184 L N 0.117 121.379 121.223 0.064 0.000 2.607 184 L HA 0.374 4.667 4.340 -0.080 0.000 0.228 184 L C 0.406 177.301 176.870 0.042 0.000 1.123 184 L CA -0.245 54.642 54.840 0.080 0.000 0.890 184 L CB -0.028 42.055 42.059 0.040 0.000 1.103 184 L HN 0.065 nan 8.230 nan 0.000 0.468 185 L N 1.801 123.041 121.223 0.029 0.000 2.350 185 L HA 0.350 4.643 4.340 -0.080 0.000 0.275 185 L C -1.762 175.109 176.870 0.001 0.000 1.099 185 L CA -1.755 53.089 54.840 0.005 0.000 0.808 185 L CB 0.713 42.763 42.059 -0.014 0.000 1.149 185 L HN -0.125 nan 8.230 nan 0.000 0.442 186 P HA 0.054 nan 4.420 nan 0.000 0.277 186 P C 0.145 177.429 177.300 -0.026 0.000 1.271 186 P CA -0.467 62.627 63.100 -0.011 0.000 0.795 186 P CB 0.976 32.666 31.700 -0.017 0.000 1.101 187 E N 0.033 120.217 120.200 -0.027 0.000 2.072 187 E HA -0.089 4.213 4.350 -0.080 0.000 0.191 187 E C 0.540 177.110 176.600 -0.051 0.000 0.985 187 E CA 0.704 57.083 56.400 -0.034 0.000 0.801 187 E CB -0.013 29.669 29.700 -0.029 0.000 0.750 187 E HN 0.386 nan 8.360 nan 0.000 0.452 188 S N -0.593 115.067 115.700 -0.067 0.000 2.578 188 S HA 0.305 4.727 4.470 -0.080 0.000 0.283 188 S C 0.319 174.866 174.600 -0.089 0.000 1.195 188 S CA -0.722 57.425 58.200 -0.089 0.000 1.050 188 S CB 1.077 64.198 63.200 -0.131 0.000 1.012 188 S HN 0.307 nan 8.310 nan 0.000 0.511 189 L N 2.776 123.955 121.223 -0.074 0.000 2.872 189 L HA 0.336 4.628 4.340 -0.080 0.000 0.245 189 L C -0.033 176.856 176.870 0.032 0.000 1.211 189 L CA -0.223 54.595 54.840 -0.036 0.000 1.013 189 L CB 0.025 42.063 42.059 -0.034 0.000 1.326 189 L HN 0.568 nan 8.230 nan 0.000 0.525 190 D N 1.172 121.508 120.400 -0.106 0.000 2.424 190 D HA 0.234 4.826 4.640 -0.080 0.000 0.244 190 D C -0.581 175.631 176.300 -0.147 0.000 1.134 190 D CA 0.664 54.545 54.000 -0.197 0.000 0.881 190 D CB 1.093 41.539 40.800 -0.590 0.000 1.191 190 D HN 0.111 nan 8.370 nan 0.000 0.445 191 Y N -1.079 119.165 120.300 -0.094 0.000 2.655 191 Y HA 0.626 5.129 4.550 -0.079 0.000 0.336 191 Y C -1.337 174.564 175.900 0.001 0.000 1.154 191 Y CA -1.399 56.644 58.100 -0.095 0.000 1.055 191 Y CB 1.187 39.634 38.460 -0.022 0.000 1.295 191 Y HN 0.230 nan 8.280 nan 0.000 0.465 192 W N 0.645 122.185 121.300 0.400 0.000 2.706 192 W HA 0.633 5.245 4.660 -0.081 0.000 0.346 192 W C -0.821 175.919 176.519 0.369 0.000 1.071 192 W CA -0.786 56.720 57.345 0.267 0.000 1.206 192 W CB 2.316 31.907 29.460 0.219 0.000 1.413 192 W HN 0.712 nan 8.180 nan 0.000 0.542 193 T N 2.212 117.091 114.554 0.542 0.000 2.916 193 T HA 0.672 4.974 4.350 -0.080 0.000 0.305 193 T C -1.748 173.201 174.700 0.416 0.000 1.119 193 T CA -0.217 62.138 62.100 0.426 0.000 1.008 193 T CB 1.461 70.537 68.868 0.346 0.000 1.129 193 T HN 0.339 nan 8.240 nan 0.000 0.480 194 Y N 1.887 122.310 120.300 0.204 0.000 2.641 194 Y HA 0.742 5.244 4.550 -0.080 0.000 0.333 194 Y C -3.291 172.732 175.900 0.205 0.000 1.174 194 Y CA -2.366 55.835 58.100 0.168 0.000 1.057 194 Y CB 0.774 39.317 38.460 0.137 0.000 1.322 194 Y HN 0.408 nan 8.280 nan 0.000 0.457 195 P HA 0.489 nan 4.420 nan 0.000 0.293 195 P C -0.494 176.864 177.300 0.096 0.000 1.313 195 P CA 0.409 63.532 63.100 0.038 0.000 0.787 195 P CB 1.811 33.574 31.700 0.104 0.000 0.910 196 G N 2.108 110.961 108.800 0.088 0.000 3.137 196 G HA2 0.680 4.592 3.960 -0.080 0.000 0.196 196 G HA3 0.680 4.592 3.960 -0.080 0.000 0.196 196 G C -0.826 174.240 174.900 0.275 0.000 1.135 196 G CA -0.335 44.927 45.100 0.271 0.000 0.803 196 G HN 0.641 nan 8.290 nan 0.000 0.619 197 S N -1.608 114.335 115.700 0.405 0.000 2.705 197 S HA 0.687 5.109 4.470 -0.080 0.000 0.280 197 S C -0.735 174.087 174.600 0.370 0.000 1.174 197 S CA -0.770 57.597 58.200 0.279 0.000 0.823 197 S CB 0.874 64.181 63.200 0.179 0.000 1.162 197 S HN 0.583 nan 8.310 nan 0.000 0.487 198 L N 1.510 122.846 121.223 0.188 0.000 2.461 198 L HA 0.300 4.592 4.340 -0.080 0.000 0.272 198 L C 1.622 178.607 176.870 0.191 0.000 1.197 198 L CA 0.079 55.024 54.840 0.174 0.000 0.836 198 L CB 0.771 42.846 42.059 0.026 0.000 1.105 198 L HN 1.090 nan 8.230 nan 0.000 0.477 199 T N -3.306 111.401 114.554 0.255 0.000 3.122 199 T HA 0.109 4.411 4.350 -0.080 0.000 0.250 199 T C 0.422 175.222 174.700 0.166 0.000 1.067 199 T CA 0.062 62.294 62.100 0.220 0.000 0.966 199 T CB -0.342 68.665 68.868 0.231 0.000 1.002 199 T HN 0.744 nan 8.240 nan 0.000 0.542 200 T N -1.599 112.885 114.554 -0.117 0.000 2.896 200 T HA 0.631 4.933 4.350 -0.080 0.000 0.297 200 T C -3.447 170.621 174.700 -1.053 0.000 1.108 200 T CA -2.292 59.371 62.100 -0.727 0.000 1.004 200 T CB 1.648 70.161 68.868 -0.592 0.000 1.159 200 T HN -0.251 nan 8.240 nan 0.000 0.499 201 P HA 0.152 nan 4.420 nan 0.000 0.266 201 P C -1.628 175.037 177.300 -1.058 0.000 1.193 201 P CA -1.024 60.975 63.100 -1.835 0.000 0.770 201 P CB 0.136 30.109 31.700 -2.879 0.000 0.836 202 P HA 0.067 nan 4.420 nan 0.000 0.249 202 P C 0.116 177.206 177.300 -0.351 0.000 1.241 202 P CA 0.268 63.013 63.100 -0.592 0.000 0.781 202 P CB -0.071 31.539 31.700 -0.150 0.000 1.088 203 L N -2.375 118.641 121.223 -0.345 0.000 3.737 203 L HA -0.204 4.089 4.340 -0.080 0.000 0.418 203 L C 0.278 177.129 176.870 -0.032 0.000 1.216 203 L CA 0.064 54.818 54.840 -0.144 0.000 0.915 203 L CB -2.344 39.653 42.059 -0.103 0.000 1.834 203 L HN 0.082 nan 8.230 nan 0.000 0.943 204 L N 0.768 121.970 121.223 -0.035 0.000 2.499 204 L HA 0.022 4.314 4.340 -0.080 0.000 0.273 204 L C 1.189 178.076 176.870 0.029 0.000 1.195 204 L CA 0.380 55.219 54.840 -0.001 0.000 0.882 204 L CB 0.107 42.156 42.059 -0.017 0.000 1.133 204 L HN 0.180 nan 8.230 nan 0.000 0.483 205 E N 3.170 123.395 120.200 0.041 0.000 1.852 205 E HA 0.118 4.420 4.350 -0.080 0.000 0.276 205 E C -0.226 176.397 176.600 0.038 0.000 1.163 205 E CA -0.224 56.213 56.400 0.061 0.000 1.117 205 E CB 0.161 29.901 29.700 0.068 0.000 1.124 205 E HN 0.621 nan 8.360 nan 0.000 0.458 206 C N 1.733 121.049 119.300 0.026 0.000 3.626 206 C HA 0.198 4.610 4.460 -0.080 0.000 0.276 206 C C 0.276 175.262 174.990 -0.006 0.000 1.694 206 C CA -0.493 58.529 59.018 0.007 0.000 1.785 206 C CB -0.181 27.552 27.740 -0.011 0.000 3.152 206 C HN 0.325 nan 8.230 nan 0.000 0.571 207 V N 1.218 121.111 119.914 -0.037 0.000 2.459 207 V HA 0.469 4.541 4.120 -0.080 0.000 0.295 207 V C 0.086 176.056 176.094 -0.207 0.000 1.029 207 V CA 0.123 62.315 62.300 -0.179 0.000 0.874 207 V CB 1.765 33.361 31.823 -0.379 0.000 0.985 207 V HN 0.305 nan 8.190 nan 0.000 0.438 208 T N 4.291 118.680 114.554 -0.276 0.000 2.753 208 T HA 0.336 4.638 4.350 -0.080 0.000 0.297 208 T C -0.612 173.871 174.700 -0.363 0.000 0.981 208 T CA -0.058 61.898 62.100 -0.240 0.000 0.956 208 T CB 0.132 68.878 68.868 -0.204 0.000 0.936 208 T HN 0.574 nan 8.240 nan 0.000 0.463 209 W N 3.716 124.803 121.300 -0.355 0.000 2.315 209 W HA 0.569 5.179 4.660 -0.083 0.000 0.316 209 W C 0.011 176.406 176.519 -0.206 0.000 1.211 209 W CA -0.752 56.393 57.345 -0.334 0.000 1.201 209 W CB 0.570 29.702 29.460 -0.547 0.000 1.184 209 W HN 0.454 nan 8.180 nan 0.000 0.544 210 I N 4.718 125.335 120.570 0.077 0.000 2.495 210 I HA 0.174 4.296 4.170 -0.080 0.000 0.277 210 I C -0.814 175.365 176.117 0.104 0.000 1.045 210 I CA -0.825 60.486 61.300 0.019 0.000 1.135 210 I CB 0.776 38.622 38.000 -0.257 0.000 1.241 210 I HN -0.074 nan 8.210 nan 0.000 0.469 211 V N 6.772 126.820 119.914 0.223 0.000 2.350 211 V HA 0.340 4.412 4.120 -0.080 0.000 0.276 211 V C 0.448 176.677 176.094 0.226 0.000 1.028 211 V CA -0.586 61.812 62.300 0.164 0.000 0.860 211 V CB 1.341 33.267 31.823 0.173 0.000 0.990 211 V HN 0.494 nan 8.190 nan 0.000 0.453 212 L N 4.461 125.711 121.223 0.045 0.000 2.453 212 L HA 0.224 4.516 4.340 -0.080 0.000 0.272 212 L C 1.698 178.567 176.870 -0.001 0.000 1.182 212 L CA 0.030 54.868 54.840 -0.003 0.000 0.858 212 L CB 0.458 42.487 42.059 -0.050 0.000 1.120 212 L HN 0.712 nan 8.230 nan 0.000 0.474 213 K N 2.512 122.746 120.400 -0.276 0.000 2.148 213 K HA -0.087 4.186 4.320 -0.080 0.000 0.204 213 K C 0.669 177.237 176.600 -0.053 0.000 1.050 213 K CA 0.947 56.987 56.287 -0.412 0.000 0.942 213 K CB 0.268 32.204 32.500 -0.940 0.000 0.724 213 K HN 0.626 nan 8.250 nan 0.000 0.446 214 E N 2.426 122.576 120.200 -0.083 0.000 2.115 214 E HA 0.181 4.484 4.350 -0.080 0.000 0.282 214 E C -2.394 174.229 176.600 0.038 0.000 0.987 214 E CA -2.698 53.691 56.400 -0.018 0.000 0.797 214 E CB 1.068 30.725 29.700 -0.071 0.000 1.086 214 E HN 0.125 nan 8.360 nan 0.000 0.397 215 P HA 0.152 nan 4.420 nan 0.000 0.276 215 P C -0.122 177.219 177.300 0.069 0.000 1.252 215 P CA -0.303 62.836 63.100 0.065 0.000 0.802 215 P CB 0.881 32.591 31.700 0.016 0.000 1.035 216 I N -2.491 118.126 120.570 0.079 0.000 2.577 216 I HA 0.496 4.618 4.170 -0.080 0.000 0.305 216 I C -0.197 175.980 176.117 0.101 0.000 0.986 216 I CA -0.720 60.630 61.300 0.082 0.000 1.189 216 I CB 1.576 39.629 38.000 0.089 0.000 1.355 216 I HN 0.056 nan 8.210 nan 0.000 0.476 217 S N 3.942 119.692 115.700 0.083 0.000 2.480 217 S HA 0.651 5.073 4.470 -0.080 0.000 0.286 217 S C -0.243 174.392 174.600 0.059 0.000 1.180 217 S CA -0.654 57.591 58.200 0.075 0.000 1.075 217 S CB 1.552 64.787 63.200 0.058 0.000 0.996 217 S HN 0.641 nan 8.310 nan 0.000 0.487 218 V N 0.953 120.891 119.914 0.040 0.000 2.962 218 V HA 0.871 4.943 4.120 -0.080 0.000 0.313 218 V C 0.016 176.093 176.094 -0.029 0.000 1.099 218 V CA -1.105 61.194 62.300 -0.003 0.000 0.971 218 V CB 1.639 33.434 31.823 -0.048 0.000 1.028 218 V HN 0.832 nan 8.190 nan 0.000 0.430 219 S N 1.544 117.216 115.700 -0.046 0.000 2.632 219 S HA 0.316 4.739 4.470 -0.080 0.000 0.267 219 S C 1.355 175.908 174.600 -0.078 0.000 1.276 219 S CA 0.390 58.562 58.200 -0.046 0.000 0.998 219 S CB 1.278 64.457 63.200 -0.034 0.000 0.953 219 S HN 1.413 nan 8.310 nan 0.000 0.547 220 S N 0.746 116.412 115.700 -0.056 0.000 2.359 220 S HA -0.174 4.248 4.470 -0.080 0.000 0.224 220 S C 1.622 176.172 174.600 -0.084 0.000 1.035 220 S CA 1.872 60.036 58.200 -0.061 0.000 1.018 220 S CB -0.880 62.300 63.200 -0.033 0.000 0.876 220 S HN 0.791 nan 8.310 nan 0.000 0.448 221 E N 1.217 121.375 120.200 -0.070 0.000 2.085 221 E HA -0.148 4.154 4.350 -0.080 0.000 0.194 221 E C 2.393 178.925 176.600 -0.113 0.000 0.994 221 E CA 1.508 57.865 56.400 -0.072 0.000 0.801 221 E CB -0.324 29.347 29.700 -0.047 0.000 0.743 221 E HN 0.642 nan 8.360 nan 0.000 0.453 222 Q N -0.055 119.659 119.800 -0.143 0.000 2.050 222 Q HA -0.130 4.162 4.340 -0.080 0.000 0.202 222 Q C 2.275 178.014 176.000 -0.435 0.000 0.980 222 Q CA 1.667 57.339 55.803 -0.218 0.000 0.840 222 Q CB -0.154 28.466 28.738 -0.196 0.000 0.898 222 Q HN 0.200 nan 8.270 nan 0.000 0.424 223 V N 1.282 120.915 119.914 -0.468 0.000 2.515 223 V HA -0.222 3.850 4.120 -0.080 0.000 0.250 223 V C 2.211 178.082 176.094 -0.370 0.000 1.058 223 V CA 1.233 63.152 62.300 -0.635 0.000 1.064 223 V CB -0.563 31.033 31.823 -0.379 0.000 0.675 223 V HN 0.334 nan 8.190 nan 0.000 0.461 224 L N -0.288 120.816 121.223 -0.199 0.000 2.042 224 L HA -0.225 4.067 4.340 -0.080 0.000 0.210 224 L C 2.615 179.441 176.870 -0.074 0.000 1.076 224 L CA 1.792 56.576 54.840 -0.093 0.000 0.749 224 L CB -0.625 41.398 42.059 -0.060 0.000 0.893 224 L HN 0.298 nan 8.230 nan 0.000 0.432 225 K N -0.749 119.596 120.400 -0.092 0.000 2.147 225 K HA -0.157 4.115 4.320 -0.080 0.000 0.205 225 K C 2.035 178.632 176.600 -0.004 0.000 1.049 225 K CA 1.133 57.392 56.287 -0.047 0.000 0.936 225 K CB -0.139 32.331 32.500 -0.051 0.000 0.722 225 K HN 0.100 nan 8.250 nan 0.000 0.446 226 F N 1.409 121.132 119.950 -0.378 0.000 2.146 226 F HA -0.084 4.403 4.527 -0.068 0.000 0.298 226 F C 2.050 177.668 175.800 -0.304 0.000 1.096 226 F CA 1.085 58.718 58.000 -0.612 0.000 1.275 226 F CB -0.555 37.668 39.000 -1.295 0.000 1.008 226 F HN -0.062 nan 8.300 nan 0.000 0.480 227 R N 0.152 120.691 120.500 0.065 0.000 2.285 227 R HA -0.088 4.205 4.340 -0.080 0.000 0.213 227 R C 1.711 178.087 176.300 0.127 0.000 1.068 227 R CA 0.662 56.893 56.100 0.218 0.000 1.004 227 R CB -0.253 30.153 30.300 0.177 0.000 0.873 227 R HN 0.270 nan 8.270 nan 0.000 0.467 228 K N 0.401 120.832 120.400 0.051 0.000 2.459 228 K HA 0.103 4.375 4.320 -0.080 0.000 0.193 228 K C 0.498 177.098 176.600 -0.001 0.000 1.030 228 K CA 0.130 56.427 56.287 0.017 0.000 1.026 228 K CB 0.199 32.691 32.500 -0.013 0.000 0.809 228 K HN 0.097 nan 8.250 nan 0.000 0.504 229 L N 0.993 122.221 121.223 0.008 0.000 2.476 229 L HA 0.055 4.348 4.340 -0.080 0.000 0.255 229 L C 0.177 177.031 176.870 -0.027 0.000 1.218 229 L CA -0.019 54.812 54.840 -0.015 0.000 0.819 229 L CB 0.327 42.400 42.059 0.023 0.000 1.119 229 L HN 0.123 nan 8.230 nan 0.000 0.485 230 N N -0.662 118.017 118.700 -0.035 0.000 2.269 230 N HA 0.259 4.951 4.740 -0.080 0.000 0.304 230 N C -0.023 175.490 175.510 0.006 0.000 1.072 230 N CA -0.690 52.347 53.050 -0.021 0.000 0.802 230 N CB 1.778 40.273 38.487 0.013 0.000 1.348 230 N HN 0.355 nan 8.380 nan 0.000 0.484 231 F N 0.709 120.678 119.950 0.031 0.000 2.234 231 F HA -0.039 4.419 4.527 -0.114 0.000 0.296 231 F C 1.640 177.409 175.800 -0.052 0.000 1.089 231 F CA 0.444 58.440 58.000 -0.007 0.000 1.343 231 F CB -0.214 38.797 39.000 0.018 0.000 1.040 231 F HN 0.503 nan 8.300 nan 0.000 0.498 232 N N 0.681 119.480 118.700 0.165 0.000 2.424 232 N HA 0.182 4.875 4.740 -0.080 0.000 0.257 232 N C 0.427 175.943 175.510 0.010 0.000 1.250 232 N CA 0.296 53.380 53.050 0.056 0.000 0.946 232 N CB 0.669 39.185 38.487 0.048 0.000 1.175 232 N HN 0.101 nan 8.380 nan 0.000 0.477 233 G N -0.788 107.998 108.800 -0.022 0.000 2.528 233 G HA2 0.130 4.042 3.960 -0.080 0.000 0.289 233 G HA3 0.130 4.042 3.960 -0.080 0.000 0.289 233 G C -0.483 174.401 174.900 -0.026 0.000 1.192 233 G CA -0.591 44.488 45.100 -0.035 0.000 0.921 233 G HN 0.744 nan 8.290 nan 0.000 0.512 234 E N -0.617 119.566 120.200 -0.029 0.000 2.414 234 E HA 0.350 4.653 4.350 -0.080 0.000 0.263 234 E C 1.288 177.874 176.600 -0.023 0.000 1.000 234 E CA 0.914 57.299 56.400 -0.024 0.000 0.914 234 E CB 0.153 29.837 29.700 -0.026 0.000 0.948 234 E HN 0.997 nan 8.360 nan 0.000 0.444 235 G N 3.632 112.422 108.800 -0.018 0.000 2.195 235 G HA2 -0.272 3.641 3.960 -0.080 0.000 0.246 235 G HA3 -0.272 3.641 3.960 -0.080 0.000 0.246 235 G C 0.052 174.942 174.900 -0.017 0.000 0.984 235 G CA 0.347 45.436 45.100 -0.017 0.000 0.633 235 G HN 0.588 nan 8.290 nan 0.000 0.525 236 E N 1.446 121.637 120.200 -0.016 0.000 2.250 236 E HA 0.498 4.801 4.350 -0.080 0.000 0.265 236 E C -1.997 174.602 176.600 -0.001 0.000 1.033 236 E CA -1.736 54.656 56.400 -0.014 0.000 0.888 236 E CB 1.205 30.893 29.700 -0.020 0.000 1.151 236 E HN 0.205 nan 8.360 nan 0.000 0.412 237 P HA -0.050 nan 4.420 nan 0.000 0.269 237 P C -0.813 176.504 177.300 0.029 0.000 1.209 237 P CA 0.159 63.267 63.100 0.014 0.000 0.776 237 P CB 0.573 32.281 31.700 0.013 0.000 0.876 238 E N 1.490 121.710 120.200 0.034 0.000 2.290 238 E HA 0.096 4.399 4.350 -0.080 0.000 0.277 238 E C -0.669 175.977 176.600 0.076 0.000 1.035 238 E CA -0.145 56.284 56.400 0.049 0.000 0.873 238 E CB 0.314 30.036 29.700 0.037 0.000 1.029 238 E HN 0.327 nan 8.360 nan 0.000 0.419 239 E N 4.471 124.738 120.200 0.113 0.000 2.279 239 E HA 0.221 4.523 4.350 -0.080 0.000 0.252 239 E C -0.732 175.981 176.600 0.189 0.000 0.894 239 E CA -0.478 56.030 56.400 0.180 0.000 0.785 239 E CB 1.247 31.094 29.700 0.246 0.000 1.237 239 E HN 0.527 nan 8.360 nan 0.000 0.418 240 L N 2.980 124.281 121.223 0.131 0.000 2.485 240 L HA 0.119 4.411 4.340 -0.080 0.000 0.275 240 L C 0.617 177.416 176.870 -0.118 0.000 1.207 240 L CA 0.494 55.362 54.840 0.047 0.000 0.855 240 L CB 0.276 42.380 42.059 0.075 0.000 1.114 240 L HN 0.514 nan 8.230 nan 0.000 0.485 241 M N 5.766 125.164 119.600 -0.336 0.000 2.319 241 M HA 0.371 4.803 4.480 -0.080 0.000 0.343 241 M C -0.825 175.310 176.300 -0.274 0.000 1.364 241 M CA -0.350 54.409 55.300 -0.902 0.000 1.292 241 M CB 0.020 32.244 32.600 -0.626 0.000 1.432 241 M HN 0.461 nan 8.290 nan 0.000 0.448 242 V N 1.024 120.782 119.914 -0.261 0.000 3.147 242 V HA 0.554 4.626 4.120 -0.080 0.000 0.306 242 V C -0.431 175.640 176.094 -0.037 0.000 1.209 242 V CA -0.900 61.383 62.300 -0.029 0.000 1.023 242 V CB 1.985 33.919 31.823 0.186 0.000 1.059 242 V HN 0.763 nan 8.190 nan 0.000 0.435 243 D N 1.875 122.274 120.400 -0.001 0.000 2.772 243 D HA -0.155 4.437 4.640 -0.080 0.000 0.233 243 D C 0.292 176.312 176.300 -0.468 0.000 1.143 243 D CA 1.420 55.412 54.000 -0.014 0.000 0.700 243 D CB -0.931 39.876 40.800 0.010 0.000 1.076 243 D HN 1.086 nan 8.370 nan 0.000 0.430 244 N N 0.703 119.081 118.700 -0.537 0.000 3.259 244 N HA 0.068 4.760 4.740 -0.080 0.000 0.308 244 N C -0.111 175.021 175.510 -0.630 0.000 1.334 244 N CA -0.391 51.954 53.050 -1.174 0.000 1.202 244 N CB -0.620 37.406 38.487 -0.767 0.000 1.485 244 N HN 0.458 nan 8.380 nan 0.000 0.549 245 W N -0.514 120.605 121.300 -0.302 0.000 3.022 245 W HA 0.498 5.110 4.660 -0.079 0.000 0.335 245 W C -0.760 175.890 176.519 0.219 0.000 1.133 245 W CA -1.025 56.364 57.345 0.073 0.000 1.219 245 W CB 0.839 30.331 29.460 0.053 0.000 1.409 245 W HN -0.073 nan 8.180 nan 0.000 0.507 246 R N 3.286 124.048 120.500 0.437 0.000 2.312 246 R HA 0.451 4.744 4.340 -0.080 0.000 0.311 246 R C -2.303 174.153 176.300 0.260 0.000 1.004 246 R CA -1.467 54.762 56.100 0.215 0.000 0.902 246 R CB 1.254 31.668 30.300 0.190 0.000 1.073 246 R HN 0.086 nan 8.270 nan 0.000 0.457 247 P HA -0.032 nan 4.420 nan 0.000 0.268 247 P C -1.026 176.309 177.300 0.057 0.000 1.208 247 P CA 0.060 63.274 63.100 0.190 0.000 0.777 247 P CB 0.659 32.406 31.700 0.078 0.000 0.875 248 A N 2.850 125.686 122.820 0.025 0.000 2.540 248 A HA 0.118 4.390 4.320 -0.080 0.000 0.239 248 A C 0.247 177.801 177.584 -0.049 0.000 1.061 248 A CA 0.182 52.189 52.037 -0.050 0.000 0.758 248 A CB -0.273 18.691 19.000 -0.060 0.000 0.991 248 A HN 0.422 nan 8.150 nan 0.000 0.502 249 Q N 0.941 120.702 119.800 -0.065 0.000 2.248 249 Q HA 0.451 4.743 4.340 -0.080 0.000 0.263 249 Q C -2.509 173.461 176.000 -0.050 0.000 1.007 249 Q CA -2.069 53.708 55.803 -0.045 0.000 0.877 249 Q CB 0.261 28.987 28.738 -0.021 0.000 1.315 249 Q HN 0.467 nan 8.270 nan 0.000 0.454 250 P HA -0.022 nan 4.420 nan 0.000 0.264 250 P C 0.521 177.801 177.300 -0.034 0.000 1.193 250 P CA -0.037 63.041 63.100 -0.037 0.000 0.763 250 P CB 0.471 32.155 31.700 -0.025 0.000 0.810 251 L N 3.944 125.136 121.223 -0.052 0.000 2.141 251 L HA -0.123 4.169 4.340 -0.080 0.000 0.209 251 L C 1.108 177.972 176.870 -0.010 0.000 1.094 251 L CA 1.614 56.422 54.840 -0.054 0.000 0.763 251 L CB -0.549 41.458 42.059 -0.086 0.000 0.908 251 L HN 0.352 nan 8.230 nan 0.000 0.437 252 K N -0.988 119.407 120.400 -0.008 0.000 1.844 252 K HA -0.321 3.951 4.320 -0.080 0.000 0.160 252 K C 0.330 176.937 176.600 0.012 0.000 1.448 252 K CA 1.673 57.963 56.287 0.005 0.000 0.446 252 K CB -1.564 30.948 32.500 0.019 0.000 0.635 252 K HN 0.227 nan 8.250 nan 0.000 0.848 253 N N 2.961 121.676 118.700 0.024 0.000 3.259 253 N HA 0.126 4.818 4.740 -0.080 0.000 0.308 253 N C -0.547 174.989 175.510 0.042 0.000 1.334 253 N CA 0.358 53.425 53.050 0.028 0.000 1.202 253 N CB -0.037 38.467 38.487 0.028 0.000 1.485 253 N HN 0.169 nan 8.380 nan 0.000 0.549 254 R N -0.240 120.285 120.500 0.041 0.000 2.854 254 R HA 0.427 4.719 4.340 -0.080 0.000 0.271 254 R C -0.680 175.648 176.300 0.046 0.000 0.994 254 R CA -0.734 55.406 56.100 0.066 0.000 0.945 254 R CB 2.228 32.593 30.300 0.108 0.000 1.194 254 R HN 0.163 nan 8.270 nan 0.000 0.476 255 Q N 1.844 121.685 119.800 0.069 0.000 2.337 255 Q HA 0.421 4.713 4.340 -0.080 0.000 0.270 255 Q C -1.282 174.769 176.000 0.086 0.000 1.043 255 Q CA -0.636 55.198 55.803 0.052 0.000 0.794 255 Q CB 1.848 30.613 28.738 0.045 0.000 1.281 255 Q HN 0.533 nan 8.270 nan 0.000 0.446 256 I N 3.850 124.451 120.570 0.052 0.000 2.315 256 I HA 0.274 4.396 4.170 -0.080 0.000 0.291 256 I C -0.352 175.830 176.117 0.108 0.000 1.006 256 I CA -0.303 61.054 61.300 0.097 0.000 1.265 256 I CB 1.031 39.024 38.000 -0.010 0.000 1.387 256 I HN 0.343 nan 8.210 nan 0.000 0.475 257 K N 5.535 126.026 120.400 0.152 0.000 2.159 257 K HA 0.749 5.021 4.320 -0.080 0.000 0.266 257 K C -0.506 176.159 176.600 0.109 0.000 0.975 257 K CA -0.568 55.774 56.287 0.092 0.000 0.865 257 K CB 1.976 34.511 32.500 0.058 0.000 1.087 257 K HN 0.651 nan 8.250 nan 0.000 0.446 258 A N 0.905 123.717 122.820 -0.014 0.000 2.325 258 A HA 0.305 4.577 4.320 -0.080 0.000 0.333 258 A C 0.586 177.943 177.584 -0.378 0.000 1.155 258 A CA -0.661 51.249 52.037 -0.212 0.000 0.814 258 A CB 0.942 19.672 19.000 -0.451 0.000 1.206 258 A HN 0.762 nan 8.150 nan 0.000 0.482 259 S N 0.133 115.524 115.700 -0.515 0.000 2.605 259 S HA 0.445 4.867 4.470 -0.080 0.000 0.217 259 S C -0.038 174.571 174.600 0.014 0.000 0.958 259 S CA 0.021 57.967 58.200 -0.424 0.000 0.919 259 S CB -0.939 61.693 63.200 -0.947 0.000 0.780 259 S HN 1.233 nan 8.310 nan 0.000 0.507 260 F N -0.329 119.648 119.950 0.046 0.000 2.686 260 F HA 0.825 5.304 4.527 -0.080 0.000 0.311 260 F C -0.941 174.897 175.800 0.063 0.000 1.128 260 F CA -1.432 56.625 58.000 0.095 0.000 0.946 260 F CB 0.947 39.882 39.000 -0.108 0.000 1.336 260 F HN 0.067 nan 8.300 nan 0.000 0.457 261 K N 0.000 120.311 120.400 -0.148 0.000 2.780 261 K HA 0.000 4.272 4.320 -0.080 0.000 0.191 261 K CA 0.000 56.109 56.287 -0.297 0.000 0.838 261 K CB 0.000 32.086 32.500 -0.690 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543