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 2fen_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLSPFEHPFL SGLFGDSEII ELFSAKADID AMIRFETALA QAEAEASIFA DATA SEQUENCE DDEAEAIVSG LSEFAADMSA LRHGVAKDGV VVPELIRQMR AAVAGQAADK DATA SEQUENCE VHFGATSQDV IDTSLMLRLK MAAEIIATRL GHLIDTLGDL ASRDGHKPLT DATA SEQUENCE GYTRMQAAIG ITVADRAAGW IAPLERHLLR LETFAQNGFA LQFGGAAGTL DATA SEQUENCE EKLGDNAGAV RADLAKRLGL ADRPQWHNQR DGIAEFANLL SLVTGTLGKF DATA SEQUENCE GQDIALMAEI GSEIRLSGGG XXXXXXXKQN PVNAETLVTL ARFNAVQISA DATA SEQUENCE LHQSLVQEQE RSGAGWMLEW LTLPQMVTAT GTSLLVAERL AAQIDRLGA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.543 174.600 -0.095 0.000 1.055 2 S CA 0.000 58.074 58.200 -0.209 0.000 1.107 2 S CB 0.000 63.095 63.200 -0.176 0.000 0.593 3 L N 0.933 122.120 121.223 -0.060 0.000 2.007 3 L HA 0.153 4.495 4.340 0.002 0.000 0.205 3 L C 1.710 178.541 176.870 -0.065 0.000 1.073 3 L CA 1.308 56.123 54.840 -0.043 0.000 0.744 3 L CB -0.534 41.509 42.059 -0.027 0.000 0.898 3 L HN 0.767 nan 8.230 nan 0.000 0.435 4 S N -0.744 114.919 115.700 -0.061 0.000 2.565 4 S HA 0.150 4.621 4.470 0.002 0.000 0.276 4 S C -1.626 172.857 174.600 -0.194 0.000 1.326 4 S CA -1.351 56.762 58.200 -0.146 0.000 1.045 4 S CB 1.284 64.472 63.200 -0.019 0.000 0.918 4 S HN -0.095 nan 8.310 nan 0.000 0.505 5 P HA -0.013 nan 4.420 nan 0.000 0.222 5 P C 0.681 177.822 177.300 -0.265 0.000 1.147 5 P CA 1.074 63.876 63.100 -0.497 0.000 0.790 5 P CB 0.008 31.066 31.700 -1.069 0.000 0.780 6 F N -0.194 119.683 119.950 -0.121 0.000 2.171 6 F HA -0.141 4.388 4.527 0.003 0.000 0.300 6 F C 2.018 177.834 175.800 0.026 0.000 1.090 6 F CA 1.104 59.105 58.000 0.001 0.000 1.293 6 F CB -0.397 38.581 39.000 -0.036 0.000 1.013 6 F HN -0.009 nan 8.300 nan 0.000 0.486 7 E N -2.003 118.303 120.200 0.176 0.000 2.489 7 E HA -0.036 4.316 4.350 0.002 0.000 0.204 7 E C 0.434 177.062 176.600 0.046 0.000 1.006 7 E CA -0.196 56.264 56.400 0.101 0.000 0.936 7 E CB 0.149 29.888 29.700 0.066 0.000 1.002 7 E HN 0.171 nan 8.360 nan 0.000 0.488 8 H N 1.321 120.343 119.070 -0.080 0.000 3.004 8 H HA 0.005 4.562 4.556 0.002 0.000 0.316 8 H C -1.803 173.425 175.328 -0.166 0.000 1.014 8 H CA -1.453 54.486 56.048 -0.182 0.000 1.454 8 H CB 1.209 30.800 29.762 -0.285 0.000 1.472 8 H HN -0.089 nan 8.280 nan 0.000 0.571 9 P HA -0.242 nan 4.420 nan 0.000 0.219 9 P C 0.902 178.279 177.300 0.128 0.000 1.153 9 P CA 2.080 65.119 63.100 -0.101 0.000 0.865 9 P CB -0.058 31.500 31.700 -0.238 0.000 0.788 10 F N -3.322 116.846 119.950 0.363 0.000 2.514 10 F HA 0.258 4.786 4.527 0.002 0.000 0.281 10 F C 1.875 177.759 175.800 0.139 0.000 1.060 10 F CA 0.144 58.268 58.000 0.206 0.000 1.397 10 F CB -1.520 37.563 39.000 0.138 0.000 1.129 10 F HN -0.311 nan 8.300 nan 0.000 0.620 11 L N 1.616 122.955 121.223 0.193 0.000 2.265 11 L HA -0.144 4.197 4.340 0.002 0.000 0.215 11 L C 2.733 179.726 176.870 0.206 0.000 1.117 11 L CA 1.300 56.212 54.840 0.120 0.000 0.782 11 L CB -0.998 40.911 42.059 -0.250 0.000 0.914 11 L HN 0.478 nan 8.230 nan 0.000 0.441 12 S N 0.267 116.080 115.700 0.187 0.000 2.423 12 S HA -0.208 4.263 4.470 0.002 0.000 0.238 12 S C 2.054 176.753 174.600 0.164 0.000 1.028 12 S CA 1.194 59.510 58.200 0.192 0.000 1.000 12 S CB -1.217 62.074 63.200 0.152 0.000 0.797 12 S HN 0.489 nan 8.310 nan 0.000 0.487 13 G N 0.574 109.467 108.800 0.154 0.000 2.527 13 G HA2 0.054 4.016 3.960 0.002 0.000 0.219 13 G HA3 0.054 4.016 3.960 0.002 0.000 0.219 13 G C 1.212 176.147 174.900 0.058 0.000 1.117 13 G CA 1.035 46.197 45.100 0.105 0.000 0.759 13 G HN 0.576 nan 8.290 nan 0.000 0.556 14 L N -3.030 118.226 121.223 0.056 0.000 2.663 14 L HA 0.541 4.882 4.340 0.002 0.000 0.218 14 L C 1.516 178.288 176.870 -0.162 0.000 1.043 14 L CA 0.442 55.225 54.840 -0.096 0.000 0.876 14 L CB 0.094 42.037 42.059 -0.194 0.000 1.263 14 L HN 0.030 nan 8.230 nan 0.000 0.486 15 F N 0.798 120.772 119.950 0.039 0.000 2.765 15 F HA 0.429 4.957 4.527 0.003 0.000 0.302 15 F C 1.512 177.457 175.800 0.241 0.000 1.111 15 F CA 0.091 58.153 58.000 0.105 0.000 1.359 15 F CB -0.218 38.735 39.000 -0.078 0.000 1.097 15 F HN 0.149 nan 8.300 nan 0.000 0.577 16 G N -0.314 108.649 108.800 0.272 0.000 2.507 16 G HA2 0.347 4.308 3.960 0.002 0.000 0.271 16 G HA3 0.347 4.308 3.960 0.002 0.000 0.271 16 G C -1.101 173.882 174.900 0.138 0.000 1.189 16 G CA 0.009 45.237 45.100 0.213 0.000 0.859 16 G HN 0.083 nan 8.290 nan 0.000 0.542 17 D N -0.592 119.870 120.400 0.103 0.000 2.881 17 D HA 0.027 4.669 4.640 0.002 0.000 0.238 17 D C 1.389 177.721 176.300 0.054 0.000 1.368 17 D CA 0.055 54.089 54.000 0.056 0.000 0.871 17 D CB 0.188 40.999 40.800 0.018 0.000 1.516 17 D HN 0.292 nan 8.370 nan 0.000 0.544 18 S N 0.861 116.594 115.700 0.054 0.000 2.423 18 S HA -0.158 4.314 4.470 0.002 0.000 0.231 18 S C 1.611 176.235 174.600 0.040 0.000 1.014 18 S CA 1.074 59.304 58.200 0.050 0.000 0.965 18 S CB 0.046 63.271 63.200 0.043 0.000 0.785 18 S HN 0.483 nan 8.310 nan 0.000 0.495 19 E N 0.532 120.751 120.200 0.031 0.000 2.077 19 E HA -0.099 4.253 4.350 0.002 0.000 0.193 19 E C 1.807 178.421 176.600 0.023 0.000 0.989 19 E CA 1.258 57.669 56.400 0.019 0.000 0.800 19 E CB -0.068 29.639 29.700 0.012 0.000 0.746 19 E HN 0.495 nan 8.360 nan 0.000 0.452 20 I N 0.881 121.478 120.570 0.044 0.000 2.500 20 I HA -0.147 4.024 4.170 0.002 0.000 0.252 20 I C 2.273 178.487 176.117 0.162 0.000 1.142 20 I CA 0.779 62.127 61.300 0.080 0.000 1.451 20 I CB -0.425 37.624 38.000 0.082 0.000 1.093 20 I HN 0.229 nan 8.210 nan 0.000 0.430 21 I N 1.065 121.721 120.570 0.143 0.000 2.439 21 I HA -0.241 3.931 4.170 0.002 0.000 0.251 21 I C 2.000 178.224 176.117 0.179 0.000 1.139 21 I CA 0.870 62.296 61.300 0.209 0.000 1.438 21 I CB -0.043 38.027 38.000 0.118 0.000 1.085 21 I HN 0.219 nan 8.210 nan 0.000 0.427 22 E N 0.553 120.799 120.200 0.077 0.000 2.485 22 E HA -0.104 4.247 4.350 0.002 0.000 0.194 22 E C 1.340 177.915 176.600 -0.042 0.000 1.098 22 E CA 0.612 57.029 56.400 0.028 0.000 0.878 22 E CB -0.080 29.628 29.700 0.014 0.000 0.939 22 E HN 0.279 nan 8.360 nan 0.000 0.503 23 L N -0.506 120.647 121.223 -0.117 0.000 2.592 23 L HA 0.259 4.601 4.340 0.002 0.000 0.227 23 L C 0.278 176.762 176.870 -0.642 0.000 1.127 23 L CA 0.605 55.225 54.840 -0.368 0.000 0.884 23 L CB -0.018 41.745 42.059 -0.493 0.000 1.065 23 L HN 0.229 nan 8.230 nan 0.000 0.457 24 F N -2.358 117.588 119.950 -0.007 0.000 2.746 24 F HA 0.260 4.788 4.527 0.002 0.000 0.320 24 F C 1.440 177.228 175.800 -0.020 0.000 1.097 24 F CA -0.605 57.388 58.000 -0.011 0.000 1.195 24 F CB -0.160 38.840 39.000 -0.000 0.000 1.056 24 F HN -0.084 nan 8.300 nan 0.000 0.562 25 S N 0.558 116.312 115.700 0.091 0.000 2.579 25 S HA 0.447 4.918 4.470 0.002 0.000 0.275 25 S C 1.498 176.107 174.600 0.015 0.000 1.345 25 S CA -0.077 58.152 58.200 0.048 0.000 1.031 25 S CB 1.608 64.822 63.200 0.023 0.000 0.892 25 S HN 0.212 nan 8.310 nan 0.000 0.529 26 A N 2.275 125.098 122.820 0.006 0.000 1.933 26 A HA -0.092 4.230 4.320 0.002 0.000 0.218 26 A C 2.176 179.756 177.584 -0.007 0.000 1.175 26 A CA 1.584 53.617 52.037 -0.008 0.000 0.628 26 A CB -0.838 18.155 19.000 -0.012 0.000 0.814 26 A HN 0.922 nan 8.150 nan 0.000 0.444 27 K N -0.127 120.268 120.400 -0.007 0.000 2.063 27 K HA -0.131 4.191 4.320 0.002 0.000 0.208 27 K C 2.004 178.600 176.600 -0.006 0.000 1.048 27 K CA 1.448 57.730 56.287 -0.007 0.000 0.928 27 K CB -0.292 32.201 32.500 -0.012 0.000 0.713 27 K HN 0.390 nan 8.250 nan 0.000 0.442 28 A N 0.815 123.623 122.820 -0.020 0.000 2.072 28 A HA -0.107 4.214 4.320 0.002 0.000 0.216 28 A C 1.712 179.272 177.584 -0.040 0.000 1.156 28 A CA 1.420 53.434 52.037 -0.037 0.000 0.701 28 A CB -0.272 18.688 19.000 -0.068 0.000 0.816 28 A HN 0.469 nan 8.150 nan 0.000 0.458 29 D N 0.394 120.773 120.400 -0.034 0.000 2.103 29 D HA -0.094 4.547 4.640 0.002 0.000 0.199 29 D C 1.697 177.996 176.300 -0.002 0.000 0.978 29 D CA 1.217 55.198 54.000 -0.032 0.000 0.829 29 D CB -0.262 40.515 40.800 -0.038 0.000 0.981 29 D HN 0.414 nan 8.370 nan 0.000 0.464 30 I N 0.523 121.105 120.570 0.020 0.000 2.208 30 I HA -0.259 3.912 4.170 0.002 0.000 0.245 30 I C 1.698 177.867 176.117 0.086 0.000 1.097 30 I CA 1.383 62.724 61.300 0.068 0.000 1.363 30 I CB -0.241 37.815 38.000 0.093 0.000 1.051 30 I HN -0.015 nan 8.210 nan 0.000 0.413 31 D N 0.840 121.276 120.400 0.060 0.000 2.178 31 D HA -0.138 4.503 4.640 0.002 0.000 0.201 31 D C 2.202 178.533 176.300 0.051 0.000 0.980 31 D CA 1.380 55.416 54.000 0.059 0.000 0.842 31 D CB -0.137 40.682 40.800 0.031 0.000 0.948 31 D HN 0.364 nan 8.370 nan 0.000 0.472 32 A N 0.250 123.090 122.820 0.034 0.000 1.898 32 A HA -0.120 4.202 4.320 0.002 0.000 0.216 32 A C 2.167 179.804 177.584 0.088 0.000 1.181 32 A CA 1.031 53.093 52.037 0.041 0.000 0.620 32 A CB -0.436 18.567 19.000 0.006 0.000 0.819 32 A HN 0.131 nan 8.150 nan 0.000 0.442 33 M N -0.704 118.945 119.600 0.081 0.000 2.117 33 M HA -0.090 4.392 4.480 0.002 0.000 0.262 33 M C 2.112 178.510 176.300 0.163 0.000 1.065 33 M CA 1.435 56.808 55.300 0.122 0.000 1.114 33 M CB -0.623 32.023 32.600 0.077 0.000 1.361 33 M HN 0.379 nan 8.290 nan 0.000 0.408 34 I N -0.225 120.410 120.570 0.109 0.000 2.163 34 I HA -0.313 3.858 4.170 0.002 0.000 0.243 34 I C 2.741 178.901 176.117 0.072 0.000 1.085 34 I CA 1.364 62.706 61.300 0.071 0.000 1.347 34 I CB -0.449 37.608 38.000 0.095 0.000 1.044 34 I HN 0.277 nan 8.210 nan 0.000 0.408 35 R N 0.051 120.603 120.500 0.087 0.000 2.091 35 R HA -0.220 4.121 4.340 0.002 0.000 0.238 35 R C 2.388 178.735 176.300 0.078 0.000 1.136 35 R CA 1.913 58.054 56.100 0.068 0.000 0.959 35 R CB -0.641 29.698 30.300 0.064 0.000 0.856 35 R HN 0.310 nan 8.270 nan 0.000 0.437 36 F N 2.247 122.192 119.950 -0.009 0.000 2.126 36 F HA -0.182 4.346 4.527 0.002 0.000 0.299 36 F C 2.127 177.910 175.800 -0.027 0.000 1.096 36 F CA 1.530 59.517 58.000 -0.022 0.000 1.255 36 F CB 0.026 39.026 39.000 -0.000 0.000 0.997 36 F HN -0.086 nan 8.300 nan 0.000 0.479 37 E N -0.213 119.957 120.200 -0.050 0.000 2.216 37 E HA -0.086 4.266 4.350 0.002 0.000 0.192 37 E C 2.236 178.753 176.600 -0.138 0.000 0.988 37 E CA 1.391 57.710 56.400 -0.135 0.000 0.834 37 E CB -0.548 29.173 29.700 0.035 0.000 0.772 37 E HN 0.419 nan 8.360 nan 0.000 0.479 38 T N 1.168 115.669 114.554 -0.088 0.000 2.737 38 T HA -0.082 4.270 4.350 0.002 0.000 0.265 38 T C 1.970 176.610 174.700 -0.099 0.000 1.038 38 T CA 1.486 63.548 62.100 -0.064 0.000 1.144 38 T CB -0.147 68.704 68.868 -0.030 0.000 0.866 38 T HN 0.237 nan 8.240 nan 0.000 0.434 39 A N 1.012 123.744 122.820 -0.147 0.000 2.014 39 A HA 0.092 4.413 4.320 0.002 0.000 0.218 39 A C 2.203 179.636 177.584 -0.252 0.000 1.163 39 A CA 0.835 52.770 52.037 -0.169 0.000 0.652 39 A CB -0.672 18.239 19.000 -0.148 0.000 0.808 39 A HN 0.377 nan 8.150 nan 0.000 0.449 40 L N -0.099 120.886 121.223 -0.397 0.000 2.017 40 L HA -0.076 4.265 4.340 0.002 0.000 0.208 40 L C 2.645 179.421 176.870 -0.157 0.000 1.073 40 L CA 2.229 56.808 54.840 -0.434 0.000 0.745 40 L CB -0.794 40.887 42.059 -0.631 0.000 0.894 40 L HN 0.325 nan 8.230 nan 0.000 0.432 41 A N -1.275 121.516 122.820 -0.048 0.000 1.902 41 A HA -0.242 4.080 4.320 0.002 0.000 0.217 41 A C 2.187 179.782 177.584 0.018 0.000 1.181 41 A CA 1.734 53.866 52.037 0.157 0.000 0.623 41 A CB -0.550 18.550 19.000 0.168 0.000 0.818 41 A HN 0.655 nan 8.150 nan 0.000 0.443 42 Q N -0.732 119.036 119.800 -0.054 0.000 2.084 42 Q HA -0.080 4.262 4.340 0.002 0.000 0.202 42 Q C 2.366 178.284 176.000 -0.136 0.000 0.978 42 Q CA 1.404 57.153 55.803 -0.089 0.000 0.844 42 Q CB -0.341 28.353 28.738 -0.073 0.000 0.898 42 Q HN 0.686 nan 8.270 nan 0.000 0.426 43 A N 0.977 123.712 122.820 -0.141 0.000 1.968 43 A HA -0.168 4.153 4.320 0.002 0.000 0.217 43 A C 1.729 179.230 177.584 -0.138 0.000 1.169 43 A CA 1.102 53.059 52.037 -0.133 0.000 0.638 43 A CB -0.177 18.733 19.000 -0.149 0.000 0.812 43 A HN 0.299 nan 8.150 nan 0.000 0.446 44 E N -0.176 119.921 120.200 -0.171 0.000 2.107 44 E HA -0.005 4.346 4.350 0.002 0.000 0.191 44 E C 2.152 178.487 176.600 -0.443 0.000 0.982 44 E CA 0.789 57.063 56.400 -0.210 0.000 0.809 44 E CB -0.204 29.452 29.700 -0.073 0.000 0.756 44 E HN 0.588 nan 8.360 nan 0.000 0.459 45 A N 1.289 123.738 122.820 -0.618 0.000 2.066 45 A HA -0.157 4.164 4.320 0.002 0.000 0.218 45 A C 1.996 179.414 177.584 -0.277 0.000 1.157 45 A CA 1.263 52.950 52.037 -0.583 0.000 0.670 45 A CB -0.182 18.496 19.000 -0.536 0.000 0.804 45 A HN 0.122 nan 8.150 nan 0.000 0.453 46 E N 0.830 120.908 120.200 -0.203 0.000 2.047 46 E HA -0.003 4.349 4.350 0.002 0.000 0.191 46 E C 1.663 178.202 176.600 -0.102 0.000 0.987 46 E CA 1.513 57.839 56.400 -0.123 0.000 0.799 46 E CB -0.471 29.171 29.700 -0.096 0.000 0.752 46 E HN 0.390 nan 8.360 nan 0.000 0.449 47 A N -0.258 122.502 122.820 -0.101 0.000 2.261 47 A HA 0.166 4.487 4.320 0.002 0.000 0.208 47 A C 0.640 178.176 177.584 -0.080 0.000 1.223 47 A CA 0.801 52.797 52.037 -0.068 0.000 0.833 47 A CB -0.603 18.374 19.000 -0.037 0.000 0.830 47 A HN 0.213 nan 8.150 nan 0.000 0.483 48 S N -1.147 114.475 115.700 -0.129 0.000 3.635 48 S HA -0.161 4.310 4.470 0.002 0.000 0.328 48 S C 0.878 175.410 174.600 -0.112 0.000 1.135 48 S CA 0.772 58.898 58.200 -0.124 0.000 0.942 48 S CB -2.085 61.074 63.200 -0.067 0.000 0.930 48 S HN 0.618 nan 8.310 nan 0.000 0.512 49 I N -0.355 120.114 120.570 -0.167 0.000 2.439 49 I HA 0.074 4.245 4.170 0.002 0.000 0.251 49 I C 1.146 177.263 176.117 0.000 0.000 1.139 49 I CA 1.650 62.912 61.300 -0.062 0.000 1.438 49 I CB -0.659 37.363 38.000 0.036 0.000 1.085 49 I HN 0.634 nan 8.210 nan 0.000 0.427 50 F N -0.665 119.248 119.950 -0.061 0.000 2.869 50 F HA 0.801 5.330 4.527 0.002 0.000 0.325 50 F C -0.056 175.713 175.800 -0.052 0.000 1.184 50 F CA -1.728 56.224 58.000 -0.079 0.000 0.951 50 F CB 0.354 39.280 39.000 -0.122 0.000 1.421 50 F HN -0.250 nan 8.300 nan 0.000 0.501 51 A N 0.560 123.540 122.820 0.266 0.000 2.366 51 A HA 0.292 4.613 4.320 0.002 0.000 0.249 51 A C 0.615 178.272 177.584 0.122 0.000 1.084 51 A CA -0.011 52.100 52.037 0.124 0.000 0.794 51 A CB -0.155 18.901 19.000 0.095 0.000 1.034 51 A HN 0.828 nan 8.150 nan 0.000 0.491 52 D N 0.312 120.734 120.400 0.037 0.000 2.123 52 D HA -0.125 4.517 4.640 0.002 0.000 0.200 52 D C 0.973 177.302 176.300 0.049 0.000 0.976 52 D CA 1.874 55.884 54.000 0.017 0.000 0.831 52 D CB -0.173 40.621 40.800 -0.010 0.000 0.974 52 D HN 0.770 nan 8.370 nan 0.000 0.469 53 D N 0.371 120.798 120.400 0.045 0.000 2.363 53 D HA -0.070 4.572 4.640 0.002 0.000 0.220 53 D C 1.481 177.811 176.300 0.050 0.000 0.994 53 D CA 0.403 54.426 54.000 0.038 0.000 0.890 53 D CB -0.392 40.420 40.800 0.021 0.000 0.906 53 D HN 0.261 nan 8.370 nan 0.000 0.530 54 E N 0.511 120.764 120.200 0.088 0.000 2.051 54 E HA 0.009 4.360 4.350 0.002 0.000 0.189 54 E C 2.154 178.831 176.600 0.129 0.000 0.979 54 E CA 0.871 57.321 56.400 0.083 0.000 0.803 54 E CB -0.070 29.688 29.700 0.098 0.000 0.761 54 E HN 0.364 nan 8.360 nan 0.000 0.451 55 A N 1.345 124.326 122.820 0.268 0.000 1.933 55 A HA -0.214 4.108 4.320 0.002 0.000 0.218 55 A C 1.982 179.627 177.584 0.101 0.000 1.175 55 A CA 1.494 53.684 52.037 0.256 0.000 0.628 55 A CB -0.318 18.805 19.000 0.204 0.000 0.814 55 A HN 0.061 nan 8.150 nan 0.000 0.444 56 E N -0.169 120.070 120.200 0.066 0.000 2.204 56 E HA 0.038 4.389 4.350 0.002 0.000 0.194 56 E C 2.042 178.658 176.600 0.026 0.000 0.989 56 E CA 1.055 57.475 56.400 0.034 0.000 0.824 56 E CB -0.342 29.372 29.700 0.023 0.000 0.756 56 E HN 0.533 nan 8.360 nan 0.000 0.477 57 A N 0.156 122.993 122.820 0.027 0.000 1.930 57 A HA -0.110 4.212 4.320 0.002 0.000 0.217 57 A C 2.143 179.732 177.584 0.007 0.000 1.175 57 A CA 1.049 53.093 52.037 0.013 0.000 0.627 57 A CB -0.480 18.522 19.000 0.002 0.000 0.815 57 A HN 0.280 nan 8.150 nan 0.000 0.443 58 I N -0.584 119.994 120.570 0.013 0.000 2.439 58 I HA -0.161 4.011 4.170 0.002 0.000 0.251 58 I C 2.240 178.359 176.117 0.003 0.000 1.139 58 I CA 0.626 61.926 61.300 -0.000 0.000 1.438 58 I CB -0.275 37.730 38.000 0.009 0.000 1.085 58 I HN 0.135 nan 8.210 nan 0.000 0.427 59 V N 1.044 120.967 119.914 0.014 0.000 2.223 59 V HA -0.281 3.840 4.120 0.002 0.000 0.244 59 V C 2.608 178.711 176.094 0.015 0.000 1.045 59 V CA 2.468 64.774 62.300 0.010 0.000 1.000 59 V CB -0.923 30.906 31.823 0.010 0.000 0.635 59 V HN 0.566 nan 8.190 nan 0.000 0.445 60 S N 0.647 116.357 115.700 0.017 0.000 2.423 60 S HA -0.049 4.423 4.470 0.002 0.000 0.231 60 S C 2.049 176.667 174.600 0.029 0.000 1.014 60 S CA 1.107 59.320 58.200 0.022 0.000 0.965 60 S CB -0.790 62.421 63.200 0.018 0.000 0.785 60 S HN 0.582 nan 8.310 nan 0.000 0.495 61 G N 2.155 110.969 108.800 0.023 0.000 2.418 61 G HA2 -0.043 3.918 3.960 0.002 0.000 0.217 61 G HA3 -0.043 3.918 3.960 0.002 0.000 0.217 61 G C 1.345 176.278 174.900 0.056 0.000 1.158 61 G CA 0.796 45.915 45.100 0.031 0.000 0.771 61 G HN 0.531 nan 8.290 nan 0.000 0.545 62 L N 0.944 122.188 121.223 0.035 0.000 2.492 62 L HA 0.062 4.404 4.340 0.002 0.000 0.223 62 L C 2.880 179.820 176.870 0.117 0.000 1.132 62 L CA 0.201 55.075 54.840 0.056 0.000 0.850 62 L CB 0.003 42.049 42.059 -0.021 0.000 0.966 62 L HN 0.147 nan 8.230 nan 0.000 0.454 63 S N 0.142 115.890 115.700 0.080 0.000 2.382 63 S HA -0.168 4.304 4.470 0.002 0.000 0.228 63 S C 1.518 176.166 174.600 0.081 0.000 1.027 63 S CA 1.303 59.545 58.200 0.070 0.000 0.991 63 S CB -0.080 63.146 63.200 0.043 0.000 0.823 63 S HN 0.496 nan 8.310 nan 0.000 0.469 64 E N -0.103 120.152 120.200 0.093 0.000 2.476 64 E HA 0.193 4.544 4.350 0.002 0.000 0.196 64 E C -0.235 176.422 176.600 0.094 0.000 1.029 64 E CA -0.486 55.957 56.400 0.072 0.000 0.896 64 E CB 0.186 29.915 29.700 0.048 0.000 1.012 64 E HN 0.418 nan 8.360 nan 0.000 0.475 65 F N 2.268 122.220 119.950 0.004 0.000 2.608 65 F HA 0.138 4.666 4.527 0.002 0.000 0.380 65 F C -0.108 175.694 175.800 0.003 0.000 1.083 65 F CA -0.563 57.440 58.000 0.004 0.000 1.266 65 F CB 0.426 39.430 39.000 0.008 0.000 1.076 65 F HN -0.164 nan 8.300 nan 0.000 0.574 66 A N 6.403 128.697 122.820 -0.876 0.000 2.311 66 A HA 0.771 5.093 4.320 0.002 0.000 0.306 66 A C -0.575 176.398 177.584 -1.018 0.000 1.189 66 A CA -0.310 51.273 52.037 -0.758 0.000 0.791 66 A CB 0.299 19.099 19.000 -0.334 0.000 1.172 66 A HN 1.241 nan 8.150 nan 0.000 0.481 67 A N 2.215 124.522 122.820 -0.855 0.000 2.401 67 A HA 0.473 4.795 4.320 0.002 0.000 0.259 67 A C 0.039 177.508 177.584 -0.192 0.000 1.103 67 A CA -0.270 51.498 52.037 -0.448 0.000 0.789 67 A CB 0.174 19.095 19.000 -0.132 0.000 1.035 67 A HN 0.744 nan 8.150 nan 0.000 0.491 68 D N 2.928 123.281 120.400 -0.077 0.000 2.402 68 D HA 0.159 4.800 4.640 0.002 0.000 0.235 68 D C 0.924 177.219 176.300 -0.009 0.000 1.226 68 D CA -0.256 53.724 54.000 -0.033 0.000 0.918 68 D CB 0.563 41.365 40.800 0.002 0.000 1.043 68 D HN 0.456 nan 8.370 nan 0.000 0.506 69 M N 2.964 122.550 119.600 -0.023 0.000 2.117 69 M HA -0.156 4.326 4.480 0.002 0.000 0.262 69 M C 2.006 178.307 176.300 0.003 0.000 1.065 69 M CA 1.355 56.648 55.300 -0.012 0.000 1.114 69 M CB -0.602 31.984 32.600 -0.023 0.000 1.361 69 M HN 0.306 nan 8.290 nan 0.000 0.408 70 S N -0.507 115.195 115.700 0.003 0.000 2.383 70 S HA -0.084 4.388 4.470 0.002 0.000 0.229 70 S C 1.925 176.553 174.600 0.047 0.000 1.030 70 S CA 1.496 59.705 58.200 0.015 0.000 1.002 70 S CB -0.415 62.792 63.200 0.011 0.000 0.829 70 S HN 0.614 nan 8.310 nan 0.000 0.467 71 A N 0.703 123.554 122.820 0.051 0.000 2.021 71 A HA 0.298 4.620 4.320 0.002 0.000 0.216 71 A C 2.113 179.744 177.584 0.077 0.000 1.163 71 A CA 0.477 52.561 52.037 0.078 0.000 0.676 71 A CB -0.462 18.569 19.000 0.053 0.000 0.818 71 A HN 0.550 nan 8.150 nan 0.000 0.453 72 L N -0.779 120.477 121.223 0.055 0.000 2.046 72 L HA -0.198 4.143 4.340 0.002 0.000 0.208 72 L C 2.741 179.638 176.870 0.046 0.000 1.077 72 L CA 1.788 56.656 54.840 0.046 0.000 0.747 72 L CB -0.400 41.679 42.059 0.034 0.000 0.896 72 L HN 0.487 nan 8.230 nan 0.000 0.432 73 R N -0.562 119.963 120.500 0.042 0.000 2.094 73 R HA -0.264 4.077 4.340 0.002 0.000 0.239 73 R C 2.530 178.875 176.300 0.076 0.000 1.137 73 R CA 1.772 57.892 56.100 0.033 0.000 0.943 73 R CB -0.607 29.697 30.300 0.006 0.000 0.850 73 R HN 0.277 nan 8.270 nan 0.000 0.433 74 H N -0.443 118.627 119.070 0.000 0.000 2.456 74 H HA 0.037 4.595 4.556 0.002 0.000 0.296 74 H C 1.745 177.077 175.328 0.006 0.000 1.079 74 H CA 1.543 57.593 56.048 0.004 0.000 1.322 74 H CB -0.532 29.232 29.762 0.004 0.000 1.388 74 H HN 0.462 nan 8.280 nan 0.000 0.538 75 G N -0.017 108.867 108.800 0.140 0.000 2.421 75 G HA2 -0.205 3.757 3.960 0.002 0.000 0.216 75 G HA3 -0.205 3.757 3.960 0.002 0.000 0.216 75 G C 1.821 176.759 174.900 0.064 0.000 1.171 75 G CA 1.413 46.551 45.100 0.064 0.000 0.775 75 G HN 0.459 nan 8.290 nan 0.000 0.543 76 V N -0.318 119.633 119.914 0.061 0.000 3.129 76 V HA 0.377 4.498 4.120 0.002 0.000 0.259 76 V C 2.760 178.896 176.094 0.069 0.000 1.116 76 V CA 1.531 63.863 62.300 0.053 0.000 1.127 76 V CB -0.267 31.570 31.823 0.024 0.000 0.742 76 V HN 0.402 nan 8.190 nan 0.000 0.474 77 A N 1.121 123.996 122.820 0.091 0.000 1.883 77 A HA -0.202 4.120 4.320 0.002 0.000 0.217 77 A C 2.270 179.916 177.584 0.104 0.000 1.186 77 A CA 2.412 54.505 52.037 0.094 0.000 0.624 77 A CB -0.478 18.583 19.000 0.103 0.000 0.822 77 A HN 0.645 nan 8.150 nan 0.000 0.444 78 K N -0.830 119.644 120.400 0.123 0.000 2.067 78 K HA -0.011 4.311 4.320 0.002 0.000 0.203 78 K C 1.414 178.047 176.600 0.056 0.000 1.048 78 K CA 1.201 57.535 56.287 0.079 0.000 0.954 78 K CB -0.098 32.431 32.500 0.050 0.000 0.737 78 K HN 0.344 nan 8.250 nan 0.000 0.444 79 D N -0.702 119.730 120.400 0.053 0.000 2.213 79 D HA 0.007 4.649 4.640 0.002 0.000 0.205 79 D C 1.233 177.575 176.300 0.070 0.000 0.961 79 D CA 1.288 55.319 54.000 0.052 0.000 0.853 79 D CB 0.292 41.118 40.800 0.044 0.000 0.967 79 D HN 0.419 nan 8.370 nan 0.000 0.496 80 G N -0.312 108.533 108.800 0.076 0.000 2.175 80 G HA2 -0.203 3.758 3.960 0.002 0.000 0.244 80 G HA3 -0.203 3.758 3.960 0.002 0.000 0.244 80 G C 0.076 175.055 174.900 0.131 0.000 0.982 80 G CA 0.222 45.379 45.100 0.096 0.000 0.641 80 G HN 0.356 nan 8.290 nan 0.000 0.527 81 V N -0.038 119.935 119.914 0.099 0.000 3.000 81 V HA 0.382 4.504 4.120 0.002 0.000 0.300 81 V C 1.364 177.477 176.094 0.032 0.000 1.251 81 V CA -0.067 62.288 62.300 0.093 0.000 0.972 81 V CB 2.031 33.960 31.823 0.177 0.000 1.065 81 V HN 0.633 nan 8.190 nan 0.000 0.431 82 V N 2.681 122.583 119.914 -0.020 0.000 2.809 82 V HA -0.075 4.046 4.120 0.002 0.000 0.256 82 V C 2.081 178.169 176.094 -0.009 0.000 1.080 82 V CA 1.957 64.245 62.300 -0.020 0.000 1.102 82 V CB -0.547 31.249 31.823 -0.044 0.000 0.705 82 V HN 0.855 nan 8.190 nan 0.000 0.475 83 V N 0.733 120.643 119.914 -0.007 0.000 2.407 83 V HA 0.050 4.171 4.120 0.002 0.000 0.245 83 V C 0.367 176.399 176.094 -0.102 0.000 1.041 83 V CA 1.933 64.202 62.300 -0.051 0.000 1.040 83 V CB -1.200 30.595 31.823 -0.045 0.000 0.671 83 V HN 0.475 nan 8.190 nan 0.000 0.455 84 P HA -0.217 nan 4.420 nan 0.000 0.216 84 P C 1.641 178.910 177.300 -0.052 0.000 1.154 84 P CA 2.347 65.406 63.100 -0.070 0.000 0.865 84 P CB -0.013 31.673 31.700 -0.023 0.000 0.789 85 E N -0.626 119.559 120.200 -0.025 0.000 2.072 85 E HA -0.152 4.199 4.350 0.002 0.000 0.190 85 E C 1.830 178.432 176.600 0.003 0.000 0.982 85 E CA 0.743 57.138 56.400 -0.007 0.000 0.803 85 E CB -1.238 28.468 29.700 0.010 0.000 0.755 85 E HN -0.009 nan 8.360 nan 0.000 0.453 86 L N 0.287 121.509 121.223 -0.002 0.000 2.042 86 L HA -0.150 4.191 4.340 0.002 0.000 0.210 86 L C 2.008 178.841 176.870 -0.062 0.000 1.076 86 L CA 1.552 56.400 54.840 0.013 0.000 0.749 86 L CB -0.464 41.599 42.059 0.006 0.000 0.893 86 L HN 0.252 nan 8.230 nan 0.000 0.432 87 I N -0.372 120.134 120.570 -0.106 0.000 2.252 87 I HA -0.242 3.929 4.170 0.002 0.000 0.245 87 I C 2.675 178.740 176.117 -0.086 0.000 1.102 87 I CA 1.355 62.576 61.300 -0.132 0.000 1.385 87 I CB -1.351 36.527 38.000 -0.202 0.000 1.064 87 I HN 0.421 nan 8.210 nan 0.000 0.414 88 R N 0.957 121.425 120.500 -0.053 0.000 2.105 88 R HA -0.195 4.146 4.340 0.002 0.000 0.239 88 R C 2.156 178.458 176.300 0.004 0.000 1.135 88 R CA 1.487 57.574 56.100 -0.022 0.000 0.967 88 R CB -0.032 30.260 30.300 -0.013 0.000 0.861 88 R HN 0.471 nan 8.270 nan 0.000 0.442 89 Q N -0.451 119.371 119.800 0.036 0.000 2.230 89 Q HA -0.088 4.253 4.340 0.002 0.000 0.202 89 Q C 2.103 178.161 176.000 0.096 0.000 0.963 89 Q CA 1.323 57.209 55.803 0.138 0.000 0.866 89 Q CB 0.059 28.972 28.738 0.292 0.000 0.931 89 Q HN 0.438 nan 8.270 nan 0.000 0.452 90 M N -0.091 119.406 119.600 -0.172 0.000 2.254 90 M HA -0.108 4.373 4.480 0.002 0.000 0.265 90 M C 1.924 178.133 176.300 -0.150 0.000 1.066 90 M CA 1.312 56.379 55.300 -0.388 0.000 1.123 90 M CB -0.015 32.312 32.600 -0.455 0.000 1.388 90 M HN 0.090 nan 8.290 nan 0.000 0.425 91 R N 0.045 120.498 120.500 -0.077 0.000 2.115 91 R HA 0.015 4.356 4.340 0.002 0.000 0.226 91 R C 2.276 178.569 176.300 -0.011 0.000 1.100 91 R CA 1.190 57.265 56.100 -0.043 0.000 0.980 91 R CB -0.426 29.855 30.300 -0.033 0.000 0.875 91 R HN 0.323 nan 8.270 nan 0.000 0.445 92 A N 1.288 124.119 122.820 0.019 0.000 2.019 92 A HA -0.057 4.265 4.320 0.002 0.000 0.219 92 A C 2.195 179.818 177.584 0.065 0.000 1.164 92 A CA 1.586 53.651 52.037 0.046 0.000 0.644 92 A CB -0.318 18.724 19.000 0.071 0.000 0.805 92 A HN 0.365 nan 8.150 nan 0.000 0.449 93 A N -0.980 121.891 122.820 0.084 0.000 2.208 93 A HA 0.428 4.749 4.320 0.002 0.000 0.209 93 A C 0.562 178.174 177.584 0.047 0.000 1.161 93 A CA 0.427 52.531 52.037 0.111 0.000 0.782 93 A CB -0.086 19.049 19.000 0.226 0.000 0.816 93 A HN 0.269 nan 8.150 nan 0.000 0.477 94 V N 0.867 120.786 119.914 0.009 0.000 2.384 94 V HA 0.581 4.703 4.120 0.002 0.000 0.287 94 V C 0.365 176.454 176.094 -0.009 0.000 1.020 94 V CA -0.646 61.649 62.300 -0.008 0.000 0.850 94 V CB 0.937 32.739 31.823 -0.035 0.000 0.987 94 V HN 0.411 nan 8.190 nan 0.000 0.436 95 A N 4.187 127.004 122.820 -0.004 0.000 2.328 95 A HA 0.853 5.174 4.320 0.002 0.000 0.284 95 A C 0.772 178.346 177.584 -0.017 0.000 1.160 95 A CA 0.576 52.609 52.037 -0.007 0.000 0.818 95 A CB 0.182 19.182 19.000 -0.001 0.000 1.087 95 A HN 2.042 nan 8.150 nan 0.000 0.504 96 G N 1.290 110.077 108.800 -0.021 0.000 2.610 96 G HA2 -0.096 3.866 3.960 0.002 0.000 0.304 96 G HA3 -0.096 3.866 3.960 0.002 0.000 0.304 96 G C 0.310 175.183 174.900 -0.044 0.000 1.309 96 G CA 0.098 45.181 45.100 -0.028 0.000 0.906 96 G HN 1.574 nan 8.290 nan 0.000 0.521 97 Q N -0.390 119.378 119.800 -0.052 0.000 2.466 97 Q HA 0.424 4.765 4.340 0.002 0.000 0.210 97 Q C 2.034 177.963 176.000 -0.119 0.000 0.961 97 Q CA 1.471 57.229 55.803 -0.075 0.000 0.953 97 Q CB 0.092 28.790 28.738 -0.067 0.000 1.011 97 Q HN 1.448 nan 8.270 nan 0.000 0.516 98 A N 0.959 123.712 122.820 -0.112 0.000 2.119 98 A HA 0.253 4.574 4.320 0.002 0.000 0.216 98 A C 2.230 179.712 177.584 -0.169 0.000 1.152 98 A CA 0.823 52.763 52.037 -0.163 0.000 0.708 98 A CB -0.296 18.646 19.000 -0.096 0.000 0.805 98 A HN 0.514 nan 8.150 nan 0.000 0.460 99 A N 0.432 123.185 122.820 -0.112 0.000 2.121 99 A HA -0.074 4.247 4.320 0.002 0.000 0.218 99 A C 1.306 178.832 177.584 -0.097 0.000 1.154 99 A CA 1.433 53.416 52.037 -0.089 0.000 0.679 99 A CB -0.335 18.631 19.000 -0.057 0.000 0.795 99 A HN 0.471 nan 8.150 nan 0.000 0.458 100 D N 0.089 120.412 120.400 -0.128 0.000 2.317 100 D HA -0.048 4.594 4.640 0.002 0.000 0.211 100 D C 1.155 177.357 176.300 -0.163 0.000 0.966 100 D CA 0.684 54.612 54.000 -0.120 0.000 0.876 100 D CB -0.051 40.673 40.800 -0.127 0.000 0.927 100 D HN 0.316 nan 8.370 nan 0.000 0.519 101 K N 0.900 121.130 120.400 -0.284 0.000 2.374 101 K HA 0.102 4.424 4.320 0.002 0.000 0.196 101 K C 0.841 177.343 176.600 -0.163 0.000 1.023 101 K CA -0.098 55.928 56.287 -0.436 0.000 1.103 101 K CB 0.757 32.560 32.500 -1.162 0.000 0.848 101 K HN 0.152 nan 8.250 nan 0.000 0.528 102 V N 0.146 120.023 119.914 -0.062 0.000 2.583 102 V HA 0.165 4.286 4.120 0.002 0.000 0.287 102 V C 0.391 176.595 176.094 0.183 0.000 1.051 102 V CA 0.015 62.339 62.300 0.039 0.000 1.010 102 V CB 0.372 32.191 31.823 -0.006 0.000 0.988 102 V HN 0.726 nan 8.190 nan 0.000 0.478 103 H N 2.334 121.455 119.070 0.086 0.000 3.109 103 H HA -0.229 4.329 4.556 0.002 0.000 0.245 103 H C -0.367 175.072 175.328 0.185 0.000 1.187 103 H CA 0.904 57.034 56.048 0.136 0.000 1.136 103 H CB -1.896 27.934 29.762 0.113 0.000 1.243 103 H HN 0.914 nan 8.280 nan 0.000 0.328 104 F N 0.570 120.556 119.950 0.060 0.000 2.495 104 F HA 0.365 4.893 4.527 0.002 0.000 0.365 104 F C 1.679 177.525 175.800 0.076 0.000 1.090 104 F CA 1.632 59.670 58.000 0.064 0.000 1.235 104 F CB 0.355 39.405 39.000 0.083 0.000 1.119 104 F HN 0.357 nan 8.300 nan 0.000 0.562 105 G N 3.487 111.866 108.800 -0.702 0.000 2.234 105 G HA2 -0.211 3.751 3.960 0.002 0.000 0.260 105 G HA3 -0.211 3.751 3.960 0.002 0.000 0.260 105 G C 0.025 174.793 174.900 -0.221 0.000 0.987 105 G CA 0.076 44.853 45.100 -0.538 0.000 0.625 105 G HN 1.293 nan 8.290 nan 0.000 0.532 106 A N -0.745 121.978 122.820 -0.162 0.000 2.294 106 A HA 0.892 5.214 4.320 0.002 0.000 0.330 106 A C 0.220 177.654 177.584 -0.251 0.000 1.133 106 A CA 0.848 52.821 52.037 -0.106 0.000 0.836 106 A CB 1.565 20.542 19.000 -0.039 0.000 1.190 106 A HN 0.937 nan 8.150 nan 0.000 0.492 107 T N -0.756 113.784 114.554 -0.024 0.000 2.940 107 T HA 0.401 4.753 4.350 0.002 0.000 0.288 107 T C 1.514 176.357 174.700 0.238 0.000 1.045 107 T CA 0.208 62.376 62.100 0.113 0.000 1.018 107 T CB 1.320 70.169 68.868 -0.032 0.000 1.151 107 T HN 0.579 nan 8.240 nan 0.000 0.529 108 S N 0.784 116.617 115.700 0.222 0.000 2.372 108 S HA -0.193 4.278 4.470 0.002 0.000 0.227 108 S C 1.912 176.607 174.600 0.158 0.000 1.044 108 S CA 1.909 60.223 58.200 0.190 0.000 1.050 108 S CB -0.351 62.955 63.200 0.177 0.000 0.901 108 S HN 0.748 nan 8.310 nan 0.000 0.447 109 Q N 0.397 120.189 119.800 -0.013 0.000 2.167 109 Q HA -0.159 4.183 4.340 0.002 0.000 0.202 109 Q C 1.315 177.229 176.000 -0.144 0.000 0.970 109 Q CA 1.299 56.999 55.803 -0.173 0.000 0.855 109 Q CB -0.077 28.184 28.738 -0.795 0.000 0.911 109 Q HN 0.423 nan 8.270 nan 0.000 0.438 110 D N -0.070 120.255 120.400 -0.125 0.000 2.104 110 D HA -0.183 4.458 4.640 0.002 0.000 0.194 110 D C 1.858 177.863 176.300 -0.492 0.000 0.994 110 D CA 1.503 55.413 54.000 -0.150 0.000 0.830 110 D CB -0.367 40.492 40.800 0.097 0.000 0.959 110 D HN 0.244 nan 8.370 nan 0.000 0.452 111 V N 0.607 120.241 119.914 -0.466 0.000 2.379 111 V HA -0.165 3.956 4.120 0.002 0.000 0.245 111 V C 2.245 178.165 176.094 -0.290 0.000 1.044 111 V CA 1.058 62.955 62.300 -0.671 0.000 1.036 111 V CB -0.324 31.414 31.823 -0.142 0.000 0.664 111 V HN 0.102 nan 8.190 nan 0.000 0.453 112 I N 0.453 120.994 120.570 -0.048 0.000 2.113 112 I HA -0.187 3.985 4.170 0.002 0.000 0.238 112 I C 2.429 178.613 176.117 0.112 0.000 1.070 112 I CA 2.157 63.505 61.300 0.079 0.000 1.332 112 I CB -0.673 37.510 38.000 0.304 0.000 1.044 112 I HN 0.288 nan 8.210 nan 0.000 0.402 113 D N 0.409 120.894 120.400 0.141 0.000 2.149 113 D HA -0.149 4.492 4.640 0.002 0.000 0.198 113 D C 2.237 178.604 176.300 0.112 0.000 0.990 113 D CA 1.573 55.660 54.000 0.144 0.000 0.839 113 D CB -0.336 40.380 40.800 -0.141 0.000 0.948 113 D HN 0.281 nan 8.370 nan 0.000 0.460 114 T N -0.525 114.003 114.554 -0.044 0.000 2.821 114 T HA -0.127 4.224 4.350 0.002 0.000 0.267 114 T C 1.994 176.704 174.700 0.017 0.000 1.046 114 T CA 1.349 63.443 62.100 -0.011 0.000 1.139 114 T CB -0.235 68.526 68.868 -0.178 0.000 0.871 114 T HN 0.049 nan 8.240 nan 0.000 0.454 115 S N 0.916 116.594 115.700 -0.036 0.000 2.382 115 S HA -0.083 4.388 4.470 0.002 0.000 0.228 115 S C 2.006 176.617 174.600 0.018 0.000 1.027 115 S CA 0.914 59.110 58.200 -0.006 0.000 0.991 115 S CB -0.436 62.749 63.200 -0.024 0.000 0.823 115 S HN 0.338 nan 8.310 nan 0.000 0.469 116 L N 1.255 122.522 121.223 0.075 0.000 2.056 116 L HA 0.044 4.386 4.340 0.002 0.000 0.207 116 L C 2.311 179.250 176.870 0.116 0.000 1.078 116 L CA 1.823 56.737 54.840 0.124 0.000 0.749 116 L CB -0.615 41.588 42.059 0.241 0.000 0.901 116 L HN 0.281 nan 8.230 nan 0.000 0.433 117 M N -0.917 118.784 119.600 0.168 0.000 2.117 117 M HA -0.189 4.292 4.480 0.002 0.000 0.262 117 M C 2.381 178.678 176.300 -0.005 0.000 1.065 117 M CA 1.715 57.121 55.300 0.176 0.000 1.114 117 M CB -1.174 31.604 32.600 0.297 0.000 1.361 117 M HN 0.303 nan 8.290 nan 0.000 0.408 118 L N -0.870 120.347 121.223 -0.010 0.000 2.079 118 L HA -0.250 4.092 4.340 0.002 0.000 0.210 118 L C 2.605 179.377 176.870 -0.164 0.000 1.081 118 L CA 1.344 56.137 54.840 -0.079 0.000 0.752 118 L CB -0.410 41.633 42.059 -0.027 0.000 0.896 118 L HN 0.304 nan 8.230 nan 0.000 0.433 119 R N -0.686 119.721 120.500 -0.155 0.000 2.100 119 R HA 0.007 4.349 4.340 0.002 0.000 0.220 119 R C 2.204 178.348 176.300 -0.260 0.000 1.091 119 R CA 0.647 56.609 56.100 -0.230 0.000 0.986 119 R CB -0.094 30.042 30.300 -0.274 0.000 0.888 119 R HN 0.286 nan 8.270 nan 0.000 0.444 120 L N 0.842 121.947 121.223 -0.198 0.000 2.275 120 L HA -0.137 4.205 4.340 0.002 0.000 0.215 120 L C 2.455 178.989 176.870 -0.560 0.000 1.119 120 L CA 1.174 55.914 54.840 -0.166 0.000 0.790 120 L CB -0.243 41.799 42.059 -0.029 0.000 0.919 120 L HN 0.177 nan 8.230 nan 0.000 0.443 121 K N 0.275 120.156 120.400 -0.865 0.000 2.116 121 K HA -0.083 4.238 4.320 0.002 0.000 0.203 121 K C 2.123 178.445 176.600 -0.465 0.000 1.052 121 K CA 0.906 56.488 56.287 -1.176 0.000 0.952 121 K CB 0.104 32.085 32.500 -0.864 0.000 0.729 121 K HN 0.186 nan 8.250 nan 0.000 0.446 122 M N -0.042 119.379 119.600 -0.298 0.000 2.319 122 M HA -0.029 4.453 4.480 0.002 0.000 0.265 122 M C 2.100 178.342 176.300 -0.096 0.000 1.068 122 M CA 1.167 56.369 55.300 -0.162 0.000 1.118 122 M CB 0.105 32.617 32.600 -0.147 0.000 1.395 122 M HN 0.209 nan 8.290 nan 0.000 0.435 123 A N 0.300 123.068 122.820 -0.086 0.000 1.872 123 A HA 0.056 4.377 4.320 0.002 0.000 0.214 123 A C 2.344 179.993 177.584 0.107 0.000 1.187 123 A CA 1.622 53.678 52.037 0.032 0.000 0.614 123 A CB -0.877 18.193 19.000 0.116 0.000 0.826 123 A HN 0.443 nan 8.150 nan 0.000 0.442 124 A N -0.116 122.795 122.820 0.152 0.000 1.972 124 A HA -0.143 4.179 4.320 0.002 0.000 0.219 124 A C 1.879 179.568 177.584 0.175 0.000 1.169 124 A CA 1.536 53.739 52.037 0.276 0.000 0.635 124 A CB -0.452 18.865 19.000 0.528 0.000 0.810 124 A HN 0.637 nan 8.150 nan 0.000 0.446 125 E N -0.446 119.805 120.200 0.085 0.000 2.152 125 E HA -0.077 4.274 4.350 0.002 0.000 0.192 125 E C 1.790 178.426 176.600 0.060 0.000 0.983 125 E CA 0.850 57.293 56.400 0.071 0.000 0.818 125 E CB -0.200 29.517 29.700 0.029 0.000 0.758 125 E HN 0.706 nan 8.360 nan 0.000 0.467 126 I N 1.054 121.652 120.570 0.047 0.000 2.202 126 I HA -0.250 3.922 4.170 0.002 0.000 0.242 126 I C 2.366 178.518 176.117 0.059 0.000 1.091 126 I CA 0.918 62.242 61.300 0.041 0.000 1.368 126 I CB -0.145 37.872 38.000 0.028 0.000 1.058 126 I HN 0.086 nan 8.210 nan 0.000 0.410 127 I N 0.889 121.507 120.570 0.081 0.000 2.127 127 I HA -0.321 3.850 4.170 0.002 0.000 0.241 127 I C 2.843 179.012 176.117 0.087 0.000 1.075 127 I CA 1.549 62.898 61.300 0.083 0.000 1.334 127 I CB -0.589 37.469 38.000 0.097 0.000 1.040 127 I HN 0.189 nan 8.210 nan 0.000 0.405 128 A N 0.318 123.202 122.820 0.107 0.000 1.940 128 A HA -0.229 4.092 4.320 0.002 0.000 0.219 128 A C 2.363 179.999 177.584 0.087 0.000 1.176 128 A CA 2.561 54.661 52.037 0.105 0.000 0.631 128 A CB -1.118 17.957 19.000 0.125 0.000 0.814 128 A HN 0.428 nan 8.150 nan 0.000 0.446 129 T N -0.341 114.258 114.554 0.075 0.000 2.674 129 T HA -0.149 4.202 4.350 0.002 0.000 0.265 129 T C 2.054 176.800 174.700 0.076 0.000 1.039 129 T CA 1.623 63.762 62.100 0.064 0.000 1.150 129 T CB -0.245 68.648 68.868 0.041 0.000 0.864 129 T HN 0.550 nan 8.240 nan 0.000 0.427 130 R N 0.205 120.747 120.500 0.070 0.000 2.120 130 R HA 0.017 4.358 4.340 0.002 0.000 0.234 130 R C 2.314 178.678 176.300 0.106 0.000 1.123 130 R CA 0.685 56.837 56.100 0.087 0.000 0.975 130 R CB -0.506 29.832 30.300 0.064 0.000 0.866 130 R HN 0.205 nan 8.270 nan 0.000 0.446 131 L N 0.425 121.699 121.223 0.086 0.000 1.976 131 L HA -0.057 4.284 4.340 0.002 0.000 0.209 131 L C 2.283 179.195 176.870 0.070 0.000 1.071 131 L CA 2.180 57.065 54.840 0.075 0.000 0.746 131 L CB -1.242 40.866 42.059 0.081 0.000 0.890 131 L HN 0.202 nan 8.230 nan 0.000 0.432 132 G N -1.896 106.952 108.800 0.079 0.000 2.442 132 G HA2 -0.354 3.608 3.960 0.002 0.000 0.219 132 G HA3 -0.354 3.608 3.960 0.002 0.000 0.219 132 G C 1.710 176.655 174.900 0.075 0.000 1.141 132 G CA 1.008 46.149 45.100 0.069 0.000 0.763 132 G HN 0.638 nan 8.290 nan 0.000 0.554 133 H N -0.132 118.948 119.070 0.017 0.000 2.428 133 H HA 0.055 4.612 4.556 0.003 0.000 0.296 133 H C 2.442 177.772 175.328 0.004 0.000 1.062 133 H CA 1.182 57.237 56.048 0.012 0.000 1.350 133 H CB 0.097 29.867 29.762 0.014 0.000 1.403 133 H HN 0.296 nan 8.280 nan 0.000 0.533 134 L N 1.040 122.258 121.223 -0.008 0.000 2.044 134 L HA -0.080 4.261 4.340 0.002 0.000 0.205 134 L C 2.423 179.224 176.870 -0.116 0.000 1.075 134 L CA 1.179 55.976 54.840 -0.071 0.000 0.747 134 L CB -0.711 41.342 42.059 -0.011 0.000 0.903 134 L HN 0.216 nan 8.230 nan 0.000 0.435 135 I N -0.021 120.506 120.570 -0.071 0.000 2.185 135 I HA -0.369 3.802 4.170 0.002 0.000 0.246 135 I C 2.031 178.101 176.117 -0.078 0.000 1.088 135 I CA 1.669 62.932 61.300 -0.062 0.000 1.347 135 I CB -0.595 37.389 38.000 -0.026 0.000 1.041 135 I HN 0.348 nan 8.210 nan 0.000 0.415 136 D N 0.191 120.526 120.400 -0.109 0.000 2.144 136 D HA -0.115 4.527 4.640 0.002 0.000 0.200 136 D C 2.227 178.428 176.300 -0.165 0.000 0.978 136 D CA 1.718 55.641 54.000 -0.128 0.000 0.833 136 D CB -0.129 40.588 40.800 -0.138 0.000 0.961 136 D HN 0.378 nan 8.370 nan 0.000 0.470 137 T N 0.823 115.231 114.554 -0.242 0.000 2.809 137 T HA -0.065 4.286 4.350 0.002 0.000 0.260 137 T C 2.044 176.693 174.700 -0.084 0.000 1.039 137 T CA 0.240 62.230 62.100 -0.183 0.000 1.141 137 T CB -0.190 68.562 68.868 -0.194 0.000 0.869 137 T HN -0.013 nan 8.240 nan 0.000 0.437 138 L N 1.734 122.903 121.223 -0.089 0.000 2.079 138 L HA 0.072 4.414 4.340 0.002 0.000 0.210 138 L C 2.817 179.694 176.870 0.011 0.000 1.081 138 L CA 1.637 56.454 54.840 -0.039 0.000 0.752 138 L CB -1.392 40.609 42.059 -0.098 0.000 0.896 138 L HN 0.407 nan 8.230 nan 0.000 0.433 139 G N -1.230 107.559 108.800 -0.019 0.000 2.462 139 G HA2 -0.254 3.708 3.960 0.002 0.000 0.220 139 G HA3 -0.254 3.708 3.960 0.002 0.000 0.220 139 G C 1.208 176.109 174.900 0.001 0.000 1.121 139 G CA 0.917 46.013 45.100 -0.007 0.000 0.758 139 G HN 0.369 nan 8.290 nan 0.000 0.559 140 D N 0.167 120.562 120.400 -0.007 0.000 2.249 140 D HA 0.034 4.676 4.640 0.002 0.000 0.205 140 D C 2.637 178.954 176.300 0.028 0.000 0.962 140 D CA 0.076 54.077 54.000 0.003 0.000 0.860 140 D CB -0.063 40.731 40.800 -0.011 0.000 0.955 140 D HN 0.287 nan 8.370 nan 0.000 0.505 141 L N 0.737 121.989 121.223 0.049 0.000 2.056 141 L HA -0.085 4.256 4.340 0.002 0.000 0.207 141 L C 2.366 179.293 176.870 0.096 0.000 1.078 141 L CA 1.160 56.055 54.840 0.092 0.000 0.749 141 L CB -0.519 41.632 42.059 0.153 0.000 0.901 141 L HN -0.010 nan 8.230 nan 0.000 0.433 142 A N -0.224 122.647 122.820 0.085 0.000 2.172 142 A HA -0.129 4.192 4.320 0.002 0.000 0.216 142 A C 2.408 180.020 177.584 0.046 0.000 1.154 142 A CA 1.609 53.682 52.037 0.060 0.000 0.701 142 A CB -0.339 18.682 19.000 0.036 0.000 0.789 142 A HN 0.549 nan 8.150 nan 0.000 0.465 143 S N -1.100 114.623 115.700 0.037 0.000 2.499 143 S HA 0.034 4.505 4.470 0.002 0.000 0.225 143 S C 1.943 176.551 174.600 0.012 0.000 1.050 143 S CA 0.535 58.750 58.200 0.025 0.000 0.928 143 S CB -0.321 62.884 63.200 0.009 0.000 0.803 143 S HN 0.579 nan 8.310 nan 0.000 0.506 144 R N 1.181 121.694 120.500 0.021 0.000 2.066 144 R HA 0.004 4.345 4.340 0.002 0.000 0.232 144 R C 0.579 176.894 176.300 0.025 0.000 1.131 144 R CA 1.864 57.972 56.100 0.013 0.000 0.955 144 R CB -0.108 30.207 30.300 0.025 0.000 0.851 144 R HN 0.339 nan 8.270 nan 0.000 0.432 145 D N -1.461 118.972 120.400 0.055 0.000 2.469 145 D HA 0.106 4.748 4.640 0.002 0.000 0.213 145 D C 1.248 177.602 176.300 0.090 0.000 1.135 145 D CA 0.285 54.328 54.000 0.071 0.000 0.834 145 D CB 0.908 41.756 40.800 0.081 0.000 1.009 145 D HN 0.419 nan 8.370 nan 0.000 0.507 146 G N 0.135 108.993 108.800 0.097 0.000 2.462 146 G HA2 -0.264 3.698 3.960 0.002 0.000 0.220 146 G HA3 -0.264 3.698 3.960 0.002 0.000 0.220 146 G C 1.348 176.324 174.900 0.126 0.000 1.121 146 G CA 0.657 45.815 45.100 0.097 0.000 0.758 146 G HN 0.413 nan 8.290 nan 0.000 0.559 147 H N 0.437 119.506 119.070 -0.002 0.000 2.428 147 H HA 0.056 4.612 4.556 0.000 0.000 0.296 147 H C 0.677 176.005 175.328 -0.001 0.000 1.062 147 H CA 0.520 56.566 56.048 -0.003 0.000 1.350 147 H CB 0.256 30.018 29.762 0.000 0.000 1.403 147 H HN 0.301 nan 8.280 nan 0.000 0.533 148 K N 2.299 122.771 120.400 0.119 0.000 2.295 148 K HA 0.122 4.443 4.320 0.002 0.000 0.270 148 K C -2.442 174.179 176.600 0.035 0.000 1.011 148 K CA -1.522 54.806 56.287 0.069 0.000 0.953 148 K CB 0.507 33.047 32.500 0.067 0.000 0.956 148 K HN 0.146 nan 8.250 nan 0.000 0.477 149 P HA 0.311 nan 4.420 nan 0.000 0.290 149 P C -0.729 176.580 177.300 0.015 0.000 1.275 149 P CA -0.454 62.649 63.100 0.004 0.000 0.841 149 P CB 0.998 32.694 31.700 -0.006 0.000 1.042 150 L N 1.309 122.536 121.223 0.007 0.000 2.334 150 L HA 0.439 4.781 4.340 0.002 0.000 0.270 150 L C 0.634 177.501 176.870 -0.005 0.000 1.018 150 L CA -0.729 54.127 54.840 0.026 0.000 0.811 150 L CB 1.521 43.606 42.059 0.042 0.000 1.271 150 L HN 0.267 nan 8.230 nan 0.000 0.443 151 T N 0.936 115.489 114.554 -0.001 0.000 2.814 151 T HA 0.258 4.609 4.350 0.002 0.000 0.297 151 T C 0.438 175.038 174.700 -0.167 0.000 0.956 151 T CA -0.459 61.565 62.100 -0.127 0.000 1.123 151 T CB 0.988 69.740 68.868 -0.194 0.000 0.902 151 T HN 0.716 nan 8.240 nan 0.000 0.528 152 G N 1.836 110.511 108.800 -0.209 0.000 2.483 152 G HA2 0.452 4.414 3.960 0.002 0.000 0.248 152 G HA3 0.452 4.414 3.960 0.002 0.000 0.248 152 G C -1.268 173.448 174.900 -0.307 0.000 1.248 152 G CA -0.368 44.647 45.100 -0.141 0.000 0.838 152 G HN 0.677 nan 8.290 nan 0.000 0.566 153 Y N 0.060 120.365 120.300 0.008 0.000 2.361 153 Y HA 0.503 5.054 4.550 0.002 0.000 0.337 153 Y C 0.459 176.366 175.900 0.012 0.000 0.965 153 Y CA -0.664 57.443 58.100 0.013 0.000 1.091 153 Y CB 2.672 41.145 38.460 0.022 0.000 1.182 153 Y HN 0.688 nan 8.280 nan 0.000 0.450 154 T N 0.426 115.061 114.554 0.134 0.000 2.848 154 T HA 0.492 4.843 4.350 0.002 0.000 0.285 154 T C -0.402 174.350 174.700 0.087 0.000 0.995 154 T CA -1.284 60.870 62.100 0.089 0.000 0.970 154 T CB 1.502 70.395 68.868 0.042 0.000 0.976 154 T HN 0.711 nan 8.240 nan 0.000 0.441 155 R N 3.043 123.587 120.500 0.074 0.000 3.251 155 R HA -0.168 4.173 4.340 0.002 0.000 0.249 155 R C 0.048 176.388 176.300 0.068 0.000 0.949 155 R CA 0.333 56.468 56.100 0.058 0.000 0.645 155 R CB -1.703 28.621 30.300 0.041 0.000 1.065 155 R HN 0.832 nan 8.270 nan 0.000 0.452 156 M N -2.474 117.177 119.600 0.086 0.000 2.576 156 M HA -0.218 4.263 4.480 0.002 0.000 0.200 156 M C -0.411 175.968 176.300 0.132 0.000 0.487 156 M CA 1.580 56.929 55.300 0.082 0.000 0.553 156 M CB -1.637 30.985 32.600 0.037 0.000 2.042 156 M HN 0.471 nan 8.290 nan 0.000 0.758 157 Q N -0.909 119.007 119.800 0.194 0.000 2.379 157 Q HA 0.787 5.128 4.340 0.002 0.000 0.278 157 Q C -0.202 175.908 176.000 0.183 0.000 1.068 157 Q CA -0.202 55.711 55.803 0.183 0.000 0.816 157 Q CB 2.211 30.997 28.738 0.081 0.000 1.387 157 Q HN 0.400 nan 8.270 nan 0.000 0.413 158 A N 0.962 123.805 122.820 0.037 0.000 2.540 158 A HA 0.510 4.831 4.320 0.002 0.000 0.239 158 A C -0.036 177.428 177.584 -0.201 0.000 1.061 158 A CA 0.944 52.771 52.037 -0.350 0.000 0.758 158 A CB 0.069 18.897 19.000 -0.287 0.000 0.991 158 A HN 0.780 nan 8.150 nan 0.000 0.502 159 A N 2.059 124.729 122.820 -0.251 0.000 3.837 159 A HA 0.797 5.119 4.320 0.002 0.000 0.167 159 A C 0.338 177.840 177.584 -0.136 0.000 0.997 159 A CA -0.145 51.812 52.037 -0.133 0.000 0.865 159 A CB -0.404 18.543 19.000 -0.088 0.000 1.484 159 A HN 1.348 nan 8.150 nan 0.000 0.688 160 I N -1.093 119.420 120.570 -0.096 0.000 2.945 160 I HA 0.583 4.754 4.170 0.002 0.000 0.292 160 I C 0.837 176.899 176.117 -0.093 0.000 1.093 160 I CA -0.389 60.861 61.300 -0.082 0.000 1.336 160 I CB 0.166 38.132 38.000 -0.057 0.000 1.435 160 I HN 0.555 nan 8.210 nan 0.000 0.593 161 G N 3.225 111.979 108.800 -0.077 0.000 2.380 161 G HA2 0.440 4.402 3.960 0.002 0.000 0.242 161 G HA3 0.440 4.402 3.960 0.002 0.000 0.242 161 G C -0.243 174.621 174.900 -0.060 0.000 1.298 161 G CA -0.465 44.594 45.100 -0.068 0.000 0.878 161 G HN 0.823 nan 8.290 nan 0.000 0.542 162 I N -0.602 119.935 120.570 -0.055 0.000 3.617 162 I HA 0.876 5.047 4.170 0.002 0.000 0.283 162 I C 0.460 176.548 176.117 -0.047 0.000 1.160 162 I CA -1.131 60.137 61.300 -0.053 0.000 1.084 162 I CB 1.917 39.885 38.000 -0.054 0.000 1.365 162 I HN 0.541 nan 8.210 nan 0.000 0.494 163 T N -1.793 112.727 114.554 -0.055 0.000 2.905 163 T HA 0.471 4.822 4.350 0.002 0.000 0.283 163 T C 0.707 175.375 174.700 -0.052 0.000 1.031 163 T CA -0.625 61.447 62.100 -0.047 0.000 1.002 163 T CB 1.647 70.479 68.868 -0.061 0.000 1.200 163 T HN 0.369 nan 8.240 nan 0.000 0.560 164 V N 1.109 121.005 119.914 -0.030 0.000 2.379 164 V HA -0.002 4.120 4.120 0.002 0.000 0.245 164 V C 3.143 179.176 176.094 -0.102 0.000 1.044 164 V CA 2.190 64.467 62.300 -0.038 0.000 1.036 164 V CB -1.473 30.366 31.823 0.027 0.000 0.664 164 V HN 1.061 nan 8.190 nan 0.000 0.453 165 A N 0.139 122.920 122.820 -0.064 0.000 1.917 165 A HA -0.305 4.016 4.320 0.002 0.000 0.219 165 A C 1.948 179.449 177.584 -0.138 0.000 1.182 165 A CA 2.257 54.245 52.037 -0.082 0.000 0.633 165 A CB -0.672 18.305 19.000 -0.039 0.000 0.819 165 A HN 0.573 nan 8.150 nan 0.000 0.448 166 D N -0.778 119.543 120.400 -0.131 0.000 2.092 166 D HA -0.186 4.455 4.640 0.002 0.000 0.193 166 D C 2.106 178.276 176.300 -0.217 0.000 0.994 166 D CA 1.839 55.755 54.000 -0.140 0.000 0.828 166 D CB -0.372 40.365 40.800 -0.105 0.000 0.963 166 D HN 0.668 nan 8.370 nan 0.000 0.450 167 R N 0.872 121.200 120.500 -0.287 0.000 2.115 167 R HA 0.065 4.406 4.340 0.002 0.000 0.226 167 R C 2.036 177.758 176.300 -0.963 0.000 1.100 167 R CA 1.302 57.118 56.100 -0.473 0.000 0.980 167 R CB -0.190 29.900 30.300 -0.350 0.000 0.875 167 R HN 0.060 nan 8.270 nan 0.000 0.445 168 A N 0.931 123.233 122.820 -0.863 0.000 2.019 168 A HA -0.042 4.280 4.320 0.002 0.000 0.219 168 A C 2.390 179.741 177.584 -0.390 0.000 1.164 168 A CA 1.446 53.004 52.037 -0.799 0.000 0.644 168 A CB -0.771 18.057 19.000 -0.287 0.000 0.805 168 A HN 0.554 nan 8.150 nan 0.000 0.449 169 A N -0.440 122.206 122.820 -0.289 0.000 1.933 169 A HA 0.095 4.417 4.320 0.002 0.000 0.218 169 A C 2.288 179.792 177.584 -0.133 0.000 1.175 169 A CA 1.770 53.713 52.037 -0.157 0.000 0.628 169 A CB -1.188 17.736 19.000 -0.126 0.000 0.814 169 A HN 0.765 nan 8.150 nan 0.000 0.444 170 G N -2.331 106.344 108.800 -0.209 0.000 2.598 170 G HA2 -0.074 3.888 3.960 0.002 0.000 0.215 170 G HA3 -0.074 3.888 3.960 0.002 0.000 0.215 170 G C 1.127 176.079 174.900 0.087 0.000 1.131 170 G CA 0.655 45.701 45.100 -0.090 0.000 0.785 170 G HN 0.611 nan 8.290 nan 0.000 0.539 171 W N -0.230 121.071 121.300 0.002 0.000 2.683 171 W HA 0.412 5.073 4.660 0.002 0.000 0.267 171 W C 2.045 178.502 176.519 -0.104 0.000 1.243 171 W CA -0.396 56.925 57.345 -0.041 0.000 1.380 171 W CB -0.403 28.995 29.460 -0.104 0.000 1.063 171 W HN 0.161 nan 8.180 nan 0.000 0.599 172 I N -0.033 120.599 120.570 0.103 0.000 2.685 172 I HA -0.024 4.147 4.170 0.002 0.000 0.251 172 I C 2.561 178.666 176.117 -0.021 0.000 1.102 172 I CA 0.997 62.310 61.300 0.021 0.000 1.442 172 I CB -0.951 37.053 38.000 0.006 0.000 1.194 172 I HN -0.246 nan 8.210 nan 0.000 0.448 173 A N 1.855 124.656 122.820 -0.033 0.000 1.927 173 A HA -0.161 4.160 4.320 0.002 0.000 0.220 173 A C -0.161 177.359 177.584 -0.107 0.000 1.185 173 A CA 2.113 54.116 52.037 -0.057 0.000 0.639 173 A CB -2.021 16.948 19.000 -0.051 0.000 0.820 173 A HN 0.292 nan 8.150 nan 0.000 0.451 174 P HA -0.063 nan 4.420 nan 0.000 0.217 174 P C 1.446 178.426 177.300 -0.534 0.000 1.151 174 P CA 0.658 63.584 63.100 -0.290 0.000 0.828 174 P CB -0.158 31.469 31.700 -0.123 0.000 0.788 175 L N -0.354 120.750 121.223 -0.198 0.000 2.079 175 L HA -0.187 4.154 4.340 0.002 0.000 0.210 175 L C 2.328 179.158 176.870 -0.068 0.000 1.081 175 L CA 1.612 56.413 54.840 -0.066 0.000 0.752 175 L CB -0.868 41.199 42.059 0.013 0.000 0.896 175 L HN 0.038 nan 8.230 nan 0.000 0.433 176 E N -0.293 119.857 120.200 -0.083 0.000 2.106 176 E HA -0.168 4.183 4.350 0.002 0.000 0.192 176 E C 2.354 178.923 176.600 -0.051 0.000 0.984 176 E CA 0.695 57.069 56.400 -0.044 0.000 0.806 176 E CB 0.060 29.739 29.700 -0.036 0.000 0.750 176 E HN 0.387 nan 8.360 nan 0.000 0.458 177 R N -0.073 120.349 120.500 -0.130 0.000 2.092 177 R HA -0.087 4.254 4.340 0.002 0.000 0.231 177 R C 2.118 178.403 176.300 -0.026 0.000 1.119 177 R CA 0.973 57.011 56.100 -0.105 0.000 0.970 177 R CB -0.186 30.014 30.300 -0.167 0.000 0.864 177 R HN 0.298 nan 8.270 nan 0.000 0.440 178 H N 0.636 119.720 119.070 0.023 0.000 2.423 178 H HA -0.059 4.499 4.556 0.004 0.000 0.297 178 H C 2.091 177.439 175.328 0.032 0.000 1.075 178 H CA 0.705 56.766 56.048 0.020 0.000 1.342 178 H CB -0.224 29.545 29.762 0.012 0.000 1.395 178 H HN 0.136 nan 8.280 nan 0.000 0.530 179 L N 0.107 121.414 121.223 0.140 0.000 2.046 179 L HA -0.161 4.180 4.340 0.002 0.000 0.208 179 L C 2.147 179.076 176.870 0.099 0.000 1.077 179 L CA 0.892 55.796 54.840 0.106 0.000 0.747 179 L CB -0.171 41.931 42.059 0.071 0.000 0.896 179 L HN 0.200 nan 8.230 nan 0.000 0.432 180 L N -0.026 121.245 121.223 0.081 0.000 2.109 180 L HA -0.148 4.194 4.340 0.002 0.000 0.207 180 L C 2.678 179.605 176.870 0.096 0.000 1.086 180 L CA 1.571 56.455 54.840 0.074 0.000 0.760 180 L CB -0.736 41.353 42.059 0.049 0.000 0.910 180 L HN 0.149 nan 8.230 nan 0.000 0.437 181 R N -1.281 119.286 120.500 0.113 0.000 2.081 181 R HA -0.119 4.222 4.340 0.002 0.000 0.235 181 R C 2.239 178.633 176.300 0.156 0.000 1.131 181 R CA 1.129 57.305 56.100 0.127 0.000 0.960 181 R CB -0.339 30.039 30.300 0.130 0.000 0.856 181 R HN 0.313 nan 8.270 nan 0.000 0.436 182 L N 0.791 122.105 121.223 0.152 0.000 2.046 182 L HA -0.198 4.144 4.340 0.002 0.000 0.208 182 L C 2.051 179.059 176.870 0.231 0.000 1.077 182 L CA 1.690 56.649 54.840 0.198 0.000 0.747 182 L CB -0.358 41.804 42.059 0.173 0.000 0.896 182 L HN 0.302 nan 8.230 nan 0.000 0.432 183 E N -0.928 119.374 120.200 0.169 0.000 2.077 183 E HA -0.188 4.163 4.350 0.002 0.000 0.193 183 E C 1.982 178.660 176.600 0.130 0.000 0.989 183 E CA 1.731 58.218 56.400 0.145 0.000 0.800 183 E CB -0.056 29.706 29.700 0.104 0.000 0.746 183 E HN 0.415 nan 8.360 nan 0.000 0.452 184 T N 0.740 115.367 114.554 0.123 0.000 2.708 184 T HA -0.176 4.176 4.350 0.002 0.000 0.266 184 T C 1.476 176.226 174.700 0.084 0.000 1.037 184 T CA 1.096 63.251 62.100 0.092 0.000 1.146 184 T CB -0.372 68.551 68.868 0.091 0.000 0.865 184 T HN 0.156 nan 8.240 nan 0.000 0.435 185 F N 1.945 121.890 119.950 -0.007 0.000 2.134 185 F HA 0.019 4.547 4.527 0.001 0.000 0.299 185 F C 2.397 178.084 175.800 -0.188 0.000 1.097 185 F CA 0.947 58.893 58.000 -0.091 0.000 1.264 185 F CB -0.451 38.527 39.000 -0.037 0.000 1.001 185 F HN 0.136 nan 8.300 nan 0.000 0.479 186 A N -0.467 122.413 122.820 0.100 0.000 2.125 186 A HA -0.215 4.107 4.320 0.002 0.000 0.219 186 A C 2.038 179.648 177.584 0.043 0.000 1.156 186 A CA 1.639 53.771 52.037 0.158 0.000 0.671 186 A CB -0.706 18.507 19.000 0.355 0.000 0.794 186 A HN 0.608 nan 8.150 nan 0.000 0.459 187 Q N -1.129 118.645 119.800 -0.044 0.000 2.123 187 Q HA -0.048 4.294 4.340 0.002 0.000 0.199 187 Q C 1.272 177.203 176.000 -0.115 0.000 0.966 187 Q CA 1.357 57.131 55.803 -0.048 0.000 0.845 187 Q CB 0.084 28.801 28.738 -0.035 0.000 0.907 187 Q HN 0.616 nan 8.270 nan 0.000 0.439 188 N N -1.982 116.564 118.700 -0.257 0.000 2.325 188 N HA 0.067 4.808 4.740 0.002 0.000 0.220 188 N C 1.296 176.530 175.510 -0.459 0.000 1.176 188 N CA 0.713 53.595 53.050 -0.280 0.000 0.861 188 N CB 0.459 38.793 38.487 -0.255 0.000 1.230 188 N HN 0.181 nan 8.380 nan 0.000 0.479 189 G N 0.036 108.319 108.800 -0.861 0.000 2.443 189 G HA2 -0.088 3.873 3.960 0.002 0.000 0.219 189 G HA3 -0.088 3.873 3.960 0.002 0.000 0.219 189 G C 0.014 174.328 174.900 -0.977 0.000 1.131 189 G CA 0.290 44.548 45.100 -1.403 0.000 0.775 189 G HN 0.100 nan 8.290 nan 0.000 0.547 190 F N 1.897 121.648 119.950 -0.330 0.000 2.406 190 F HA 0.670 5.198 4.527 0.002 0.000 0.358 190 F C 0.779 176.535 175.800 -0.073 0.000 1.161 190 F CA -1.518 56.390 58.000 -0.152 0.000 1.185 190 F CB 0.278 39.228 39.000 -0.083 0.000 1.421 190 F HN 0.119 nan 8.300 nan 0.000 0.576 191 A N 2.724 125.601 122.820 0.095 0.000 2.252 191 A HA 0.702 5.023 4.320 0.002 0.000 0.305 191 A C -0.653 177.143 177.584 0.354 0.000 1.097 191 A CA -0.666 51.474 52.037 0.172 0.000 0.849 191 A CB 0.735 19.781 19.000 0.077 0.000 1.142 191 A HN 0.596 nan 8.150 nan 0.000 0.499 192 L N -0.352 121.065 121.223 0.324 0.000 2.418 192 L HA 0.525 4.867 4.340 0.002 0.000 0.265 192 L C 0.032 177.111 176.870 0.349 0.000 1.143 192 L CA 0.184 55.203 54.840 0.297 0.000 0.809 192 L CB 1.097 43.289 42.059 0.221 0.000 1.124 192 L HN 0.723 nan 8.230 nan 0.000 0.456 193 Q N 3.333 123.216 119.800 0.139 0.000 2.381 193 Q HA 0.412 4.753 4.340 0.002 0.000 0.263 193 Q C -1.945 174.120 176.000 0.107 0.000 1.030 193 Q CA -0.034 55.682 55.803 -0.145 0.000 0.772 193 Q CB 0.639 29.104 28.738 -0.454 0.000 1.232 193 Q HN 0.506 nan 8.270 nan 0.000 0.476 194 F N 3.367 123.257 119.950 -0.100 0.000 2.949 194 F HA 0.633 5.162 4.527 0.002 0.000 0.376 194 F C 0.179 175.924 175.800 -0.093 0.000 1.205 194 F CA -0.700 57.296 58.000 -0.007 0.000 1.155 194 F CB 1.172 40.216 39.000 0.072 0.000 1.495 194 F HN 0.577 nan 8.300 nan 0.000 0.551 195 G N 1.506 110.160 108.800 -0.245 0.000 2.692 195 G HA2 0.466 4.427 3.960 0.002 0.000 0.201 195 G HA3 0.466 4.427 3.960 0.002 0.000 0.201 195 G C 0.632 175.398 174.900 -0.224 0.000 1.063 195 G CA 0.392 45.287 45.100 -0.343 0.000 0.790 195 G HN 1.391 nan 8.290 nan 0.000 0.599 196 G N -0.520 108.203 108.800 -0.128 0.000 2.660 196 G HA2 0.268 4.230 3.960 0.002 0.000 0.247 196 G HA3 0.268 4.230 3.960 0.002 0.000 0.247 196 G C 1.123 175.991 174.900 -0.054 0.000 1.328 196 G CA 0.457 45.467 45.100 -0.152 0.000 0.884 196 G HN 1.216 nan 8.290 nan 0.000 0.531 197 A N -0.904 121.870 122.820 -0.077 0.000 1.948 197 A HA 0.386 4.707 4.320 0.002 0.000 0.220 197 A C 2.115 179.662 177.584 -0.061 0.000 1.177 197 A CA 3.528 55.528 52.037 -0.061 0.000 0.636 197 A CB -0.405 18.567 19.000 -0.047 0.000 0.815 197 A HN 2.594 nan 8.150 nan 0.000 0.449 198 A N -3.039 119.759 122.820 -0.036 0.000 2.843 198 A HA 0.505 4.827 4.320 0.002 0.000 0.248 198 A C 1.208 178.800 177.584 0.015 0.000 0.904 198 A CA 0.633 52.661 52.037 -0.015 0.000 1.091 198 A CB -0.625 18.359 19.000 -0.027 0.000 1.208 198 A HN 1.984 nan 8.150 nan 0.000 0.476 199 G N -0.061 108.782 108.800 0.071 0.000 2.179 199 G HA2 -0.276 3.685 3.960 0.002 0.000 0.260 199 G HA3 -0.276 3.685 3.960 0.002 0.000 0.260 199 G C 0.996 175.809 174.900 -0.146 0.000 0.977 199 G CA 1.396 46.471 45.100 -0.040 0.000 0.641 199 G HN 1.808 nan 8.290 nan 0.000 0.533 200 T N -1.813 112.667 114.554 -0.124 0.000 3.040 200 T HA 0.553 4.904 4.350 0.002 0.000 0.266 200 T C 1.077 175.678 174.700 -0.166 0.000 1.005 200 T CA 0.639 62.661 62.100 -0.131 0.000 0.906 200 T CB 0.067 68.882 68.868 -0.089 0.000 1.082 200 T HN 1.256 nan 8.240 nan 0.000 0.531 201 L N 2.126 123.212 121.223 -0.228 0.000 3.677 201 L HA -0.170 4.171 4.340 0.002 0.000 0.464 201 L C 1.799 178.548 176.870 -0.202 0.000 1.278 201 L CA 0.584 55.246 54.840 -0.296 0.000 0.806 201 L CB -1.171 40.656 42.059 -0.387 0.000 1.610 201 L HN 0.544 nan 8.230 nan 0.000 0.867 202 E N -0.033 120.070 120.200 -0.161 0.000 2.204 202 E HA -0.177 4.175 4.350 0.002 0.000 0.194 202 E C 1.440 177.979 176.600 -0.101 0.000 0.989 202 E CA 1.074 57.410 56.400 -0.106 0.000 0.824 202 E CB 0.112 29.765 29.700 -0.078 0.000 0.756 202 E HN 0.534 nan 8.360 nan 0.000 0.477 203 K N 1.056 121.353 120.400 -0.173 0.000 2.001 203 K HA 0.043 4.364 4.320 0.002 0.000 0.208 203 K C 2.491 179.035 176.600 -0.094 0.000 1.048 203 K CA 0.882 57.051 56.287 -0.196 0.000 0.932 203 K CB -0.587 31.575 32.500 -0.563 0.000 0.715 203 K HN 0.250 nan 8.250 nan 0.000 0.437 204 L N 0.326 121.466 121.223 -0.137 0.000 2.191 204 L HA -0.154 4.188 4.340 0.002 0.000 0.212 204 L C 1.688 178.567 176.870 0.014 0.000 1.103 204 L CA 1.004 55.834 54.840 -0.017 0.000 0.769 204 L CB -1.082 40.954 42.059 -0.038 0.000 0.908 204 L HN 0.426 nan 8.230 nan 0.000 0.438 205 G N 0.678 109.469 108.800 -0.016 0.000 2.591 205 G HA2 -0.379 3.582 3.960 0.002 0.000 0.298 205 G HA3 -0.379 3.582 3.960 0.002 0.000 0.298 205 G C 0.362 175.259 174.900 -0.006 0.000 1.195 205 G CA 0.467 45.565 45.100 -0.004 0.000 0.989 205 G HN 0.301 nan 8.290 nan 0.000 0.551 206 D N 1.486 121.890 120.400 0.006 0.000 2.349 206 D HA 0.075 4.717 4.640 0.002 0.000 0.224 206 D C 1.785 178.091 176.300 0.010 0.000 1.029 206 D CA 0.411 54.414 54.000 0.004 0.000 0.879 206 D CB -0.292 40.512 40.800 0.006 0.000 0.906 206 D HN 0.470 nan 8.370 nan 0.000 0.528 207 N N -0.156 118.556 118.700 0.020 0.000 2.270 207 N HA 0.127 4.868 4.740 0.002 0.000 0.198 207 N C 1.569 177.101 175.510 0.037 0.000 1.117 207 N CA -0.094 52.974 53.050 0.030 0.000 0.845 207 N CB 0.615 39.128 38.487 0.044 0.000 0.980 207 N HN -0.003 nan 8.380 nan 0.000 0.486 208 A N 0.766 123.595 122.820 0.016 0.000 1.849 208 A HA -0.135 4.186 4.320 0.002 0.000 0.217 208 A C 2.290 179.901 177.584 0.044 0.000 1.202 208 A CA 2.090 54.130 52.037 0.005 0.000 0.629 208 A CB -1.322 17.653 19.000 -0.042 0.000 0.834 208 A HN 0.382 nan 8.150 nan 0.000 0.447 209 G N -1.164 107.653 108.800 0.028 0.000 2.408 209 G HA2 0.087 4.049 3.960 0.002 0.000 0.217 209 G HA3 0.087 4.049 3.960 0.002 0.000 0.217 209 G C 1.701 176.629 174.900 0.047 0.000 1.150 209 G CA 1.421 46.543 45.100 0.037 0.000 0.776 209 G HN 0.844 nan 8.290 nan 0.000 0.542 210 A N 0.182 123.024 122.820 0.037 0.000 1.898 210 A HA 0.112 4.434 4.320 0.002 0.000 0.216 210 A C 2.588 180.192 177.584 0.033 0.000 1.181 210 A CA 1.747 53.800 52.037 0.027 0.000 0.620 210 A CB -0.575 18.433 19.000 0.015 0.000 0.819 210 A HN 0.228 nan 8.150 nan 0.000 0.442 211 V N -0.132 119.820 119.914 0.062 0.000 2.307 211 V HA -0.221 3.900 4.120 0.002 0.000 0.245 211 V C 2.621 178.756 176.094 0.069 0.000 1.045 211 V CA 2.196 64.536 62.300 0.066 0.000 1.024 211 V CB -0.795 31.108 31.823 0.135 0.000 0.651 211 V HN 0.652 nan 8.190 nan 0.000 0.449 212 R N 0.266 120.876 120.500 0.183 0.000 2.091 212 R HA -0.196 4.145 4.340 0.002 0.000 0.238 212 R C 2.277 178.627 176.300 0.083 0.000 1.136 212 R CA 1.767 57.991 56.100 0.206 0.000 0.959 212 R CB -0.482 29.990 30.300 0.287 0.000 0.856 212 R HN 0.499 nan 8.270 nan 0.000 0.437 213 A N 0.618 123.474 122.820 0.059 0.000 1.902 213 A HA -0.204 4.117 4.320 0.002 0.000 0.217 213 A C 1.895 179.483 177.584 0.007 0.000 1.181 213 A CA 1.850 53.905 52.037 0.031 0.000 0.623 213 A CB -0.616 18.398 19.000 0.024 0.000 0.818 213 A HN 0.420 nan 8.150 nan 0.000 0.443 214 D N -0.619 119.775 120.400 -0.009 0.000 2.144 214 D HA -0.105 4.537 4.640 0.002 0.000 0.200 214 D C 1.814 178.080 176.300 -0.055 0.000 0.978 214 D CA 1.085 55.065 54.000 -0.033 0.000 0.833 214 D CB -0.161 40.611 40.800 -0.046 0.000 0.961 214 D HN 0.271 nan 8.370 nan 0.000 0.470 215 L N 0.586 121.759 121.223 -0.085 0.000 2.109 215 L HA 0.069 4.410 4.340 0.002 0.000 0.207 215 L C 2.144 178.983 176.870 -0.052 0.000 1.086 215 L CA 1.777 56.536 54.840 -0.135 0.000 0.760 215 L CB -0.874 41.014 42.059 -0.286 0.000 0.910 215 L HN -0.016 nan 8.230 nan 0.000 0.437 216 A N -0.535 122.281 122.820 -0.006 0.000 1.898 216 A HA -0.239 4.082 4.320 0.002 0.000 0.216 216 A C 2.462 180.060 177.584 0.022 0.000 1.181 216 A CA 1.894 53.951 52.037 0.034 0.000 0.620 216 A CB -0.585 18.447 19.000 0.053 0.000 0.819 216 A HN 0.478 nan 8.150 nan 0.000 0.442 217 K N -0.429 119.974 120.400 0.006 0.000 2.057 217 K HA -0.117 4.205 4.320 0.002 0.000 0.206 217 K C 2.234 178.832 176.600 -0.003 0.000 1.050 217 K CA 1.232 57.521 56.287 0.002 0.000 0.935 217 K CB -0.198 32.299 32.500 -0.004 0.000 0.715 217 K HN 0.401 nan 8.250 nan 0.000 0.439 218 R N 0.185 120.674 120.500 -0.017 0.000 2.120 218 R HA -0.050 4.291 4.340 0.002 0.000 0.234 218 R C 1.893 178.188 176.300 -0.009 0.000 1.123 218 R CA 1.092 57.179 56.100 -0.023 0.000 0.975 218 R CB -0.044 30.227 30.300 -0.047 0.000 0.866 218 R HN 0.261 nan 8.270 nan 0.000 0.446 219 L N -0.900 120.326 121.223 0.005 0.000 2.640 219 L HA 0.262 4.603 4.340 0.002 0.000 0.230 219 L C 0.799 177.686 176.870 0.028 0.000 1.123 219 L CA 0.038 54.893 54.840 0.024 0.000 0.900 219 L CB 0.657 42.749 42.059 0.056 0.000 1.146 219 L HN 0.347 nan 8.230 nan 0.000 0.484 220 G N 1.314 110.128 108.800 0.025 0.000 2.273 220 G HA2 -0.265 3.696 3.960 0.002 0.000 0.280 220 G HA3 -0.265 3.696 3.960 0.002 0.000 0.280 220 G C -0.096 174.833 174.900 0.048 0.000 1.047 220 G CA 0.451 45.567 45.100 0.028 0.000 0.869 220 G HN 0.276 nan 8.290 nan 0.000 0.502 221 L N -1.425 119.836 121.223 0.064 0.000 2.183 221 L HA 0.926 5.268 4.340 0.002 0.000 0.253 221 L C 0.663 177.581 176.870 0.079 0.000 1.048 221 L CA -0.969 53.928 54.840 0.096 0.000 0.890 221 L CB 1.604 43.740 42.059 0.128 0.000 1.476 221 L HN 0.276 nan 8.230 nan 0.000 0.455 222 A N -0.249 122.621 122.820 0.083 0.000 2.312 222 A HA 0.378 4.699 4.320 0.002 0.000 0.326 222 A C -0.876 176.751 177.584 0.072 0.000 1.172 222 A CA -0.277 51.788 52.037 0.047 0.000 0.821 222 A CB 0.713 19.708 19.000 -0.009 0.000 1.166 222 A HN 0.632 nan 8.150 nan 0.000 0.493 223 D N 1.297 121.729 120.400 0.052 0.000 2.551 223 D HA 0.265 4.906 4.640 0.002 0.000 0.223 223 D C 0.222 176.558 176.300 0.061 0.000 1.144 223 D CA 0.397 54.437 54.000 0.066 0.000 1.025 223 D CB -0.488 40.340 40.800 0.046 0.000 1.085 223 D HN 0.453 nan 8.370 nan 0.000 0.506 224 R N 1.814 122.370 120.500 0.093 0.000 2.832 224 R HA 0.544 4.885 4.340 0.002 0.000 0.271 224 R C -2.169 174.205 176.300 0.122 0.000 0.996 224 R CA -1.835 54.315 56.100 0.084 0.000 0.977 224 R CB 1.400 31.729 30.300 0.048 0.000 1.168 224 R HN 0.204 nan 8.270 nan 0.000 0.482 225 P HA -0.006 nan 4.420 nan 0.000 0.270 225 P C -1.294 176.065 177.300 0.098 0.000 1.223 225 P CA -0.319 62.813 63.100 0.054 0.000 0.785 225 P CB 0.474 32.180 31.700 0.010 0.000 0.923 226 Q N 1.197 120.964 119.800 -0.055 0.000 2.414 226 Q HA 0.031 4.373 4.340 0.002 0.000 0.288 226 Q C -0.272 175.644 176.000 -0.140 0.000 1.086 226 Q CA 0.501 56.152 55.803 -0.253 0.000 0.943 226 Q CB -0.091 28.266 28.738 -0.636 0.000 1.282 226 Q HN 0.652 nan 8.270 nan 0.000 0.438 227 W N 1.675 122.841 121.300 -0.223 0.000 1.232 227 W HA 0.323 4.985 4.660 0.003 0.000 0.294 227 W C -0.584 175.896 176.519 -0.064 0.000 0.854 227 W CA -0.747 56.527 57.345 -0.118 0.000 2.354 227 W CB -1.364 28.063 29.460 -0.056 0.000 1.496 227 W HN 0.904 nan 8.180 nan 0.000 0.511 228 H N 2.510 121.423 119.070 -0.262 0.000 2.267 228 H HA -0.265 4.292 4.556 0.002 0.000 0.291 228 H C 1.749 176.961 175.328 -0.194 0.000 1.094 228 H CA 2.606 58.454 56.048 -0.333 0.000 1.227 228 H CB -0.027 29.554 29.762 -0.302 0.000 1.351 228 H HN 0.151 nan 8.280 nan 0.000 0.483 229 N N 0.512 119.244 118.700 0.053 0.000 2.270 229 N HA -0.033 4.708 4.740 0.002 0.000 0.198 229 N C -0.629 174.931 175.510 0.084 0.000 1.117 229 N CA 0.107 53.181 53.050 0.040 0.000 0.845 229 N CB 0.323 38.822 38.487 0.019 0.000 0.980 229 N HN 0.393 nan 8.380 nan 0.000 0.486 230 Q N 0.440 120.334 119.800 0.157 0.000 2.413 230 Q HA 0.408 4.749 4.340 0.002 0.000 0.258 230 Q C -0.290 175.835 176.000 0.208 0.000 1.037 230 Q CA -0.605 55.291 55.803 0.155 0.000 0.764 230 Q CB 1.433 30.261 28.738 0.150 0.000 1.217 230 Q HN 0.091 nan 8.270 nan 0.000 0.490 231 R N 1.615 122.193 120.500 0.130 0.000 2.577 231 R HA 0.012 4.354 4.340 0.002 0.000 0.344 231 R C 0.532 176.850 176.300 0.031 0.000 1.037 231 R CA 0.087 56.269 56.100 0.136 0.000 1.102 231 R CB 0.237 30.625 30.300 0.147 0.000 1.313 231 R HN 0.723 nan 8.270 nan 0.000 0.561 232 D N 0.132 120.527 120.400 -0.008 0.000 2.178 232 D HA -0.115 4.526 4.640 0.002 0.000 0.201 232 D C 1.543 177.827 176.300 -0.027 0.000 0.980 232 D CA 1.398 55.378 54.000 -0.033 0.000 0.842 232 D CB -0.341 40.446 40.800 -0.023 0.000 0.948 232 D HN 0.201 nan 8.370 nan 0.000 0.472 233 G N 1.091 109.844 108.800 -0.078 0.000 2.408 233 G HA2 -0.130 3.831 3.960 0.002 0.000 0.217 233 G HA3 -0.130 3.831 3.960 0.002 0.000 0.217 233 G C 1.786 176.754 174.900 0.113 0.000 1.150 233 G CA 0.440 45.525 45.100 -0.025 0.000 0.776 233 G HN 0.213 nan 8.290 nan 0.000 0.542 234 I N 1.693 122.289 120.570 0.044 0.000 2.202 234 I HA -0.132 4.040 4.170 0.002 0.000 0.242 234 I C 3.250 179.443 176.117 0.127 0.000 1.091 234 I CA 1.335 62.725 61.300 0.150 0.000 1.368 234 I CB -1.143 36.969 38.000 0.186 0.000 1.058 234 I HN 0.265 nan 8.210 nan 0.000 0.410 235 A N 0.315 123.139 122.820 0.007 0.000 1.902 235 A HA -0.241 4.081 4.320 0.002 0.000 0.217 235 A C 2.356 179.913 177.584 -0.046 0.000 1.181 235 A CA 1.754 53.713 52.037 -0.130 0.000 0.623 235 A CB -0.664 18.106 19.000 -0.383 0.000 0.818 235 A HN 0.503 nan 8.150 nan 0.000 0.443 236 E N -1.563 118.647 120.200 0.017 0.000 2.150 236 E HA -0.175 4.177 4.350 0.002 0.000 0.193 236 E C 1.688 178.223 176.600 -0.108 0.000 0.985 236 E CA 1.083 57.504 56.400 0.035 0.000 0.814 236 E CB -0.191 29.605 29.700 0.159 0.000 0.752 236 E HN 0.600 nan 8.360 nan 0.000 0.466 237 F N 0.829 120.557 119.950 -0.369 0.000 2.259 237 F HA 0.065 4.592 4.527 0.002 0.000 0.298 237 F C 1.965 177.593 175.800 -0.287 0.000 1.088 237 F CA 1.263 58.872 58.000 -0.651 0.000 1.358 237 F CB -0.300 38.391 39.000 -0.516 0.000 1.040 237 F HN 0.042 nan 8.300 nan 0.000 0.505 238 A N -0.132 122.593 122.820 -0.159 0.000 1.970 238 A HA -0.134 4.187 4.320 0.002 0.000 0.216 238 A C 1.969 179.451 177.584 -0.170 0.000 1.170 238 A CA 1.442 53.375 52.037 -0.172 0.000 0.645 238 A CB -1.065 17.932 19.000 -0.004 0.000 0.816 238 A HN 0.512 nan 8.150 nan 0.000 0.447 239 N N 0.213 118.849 118.700 -0.107 0.000 2.120 239 N HA -0.114 4.628 4.740 0.002 0.000 0.188 239 N C 1.573 176.981 175.510 -0.171 0.000 1.024 239 N CA 1.574 54.581 53.050 -0.073 0.000 0.852 239 N CB -0.325 38.164 38.487 0.004 0.000 1.003 239 N HN 0.457 nan 8.380 nan 0.000 0.424 240 L N -0.362 120.697 121.223 -0.272 0.000 2.046 240 L HA -0.150 4.191 4.340 0.002 0.000 0.208 240 L C 1.926 178.580 176.870 -0.360 0.000 1.077 240 L CA 0.579 55.225 54.840 -0.323 0.000 0.747 240 L CB -0.518 41.307 42.059 -0.389 0.000 0.896 240 L HN 0.283 nan 8.230 nan 0.000 0.432 241 L N -0.413 120.552 121.223 -0.429 0.000 2.042 241 L HA -0.211 4.131 4.340 0.002 0.000 0.210 241 L C 2.809 179.562 176.870 -0.194 0.000 1.076 241 L CA 1.840 56.483 54.840 -0.328 0.000 0.749 241 L CB -1.169 40.684 42.059 -0.343 0.000 0.893 241 L HN 0.185 nan 8.230 nan 0.000 0.432 242 S N -1.467 114.136 115.700 -0.162 0.000 2.461 242 S HA -0.066 4.405 4.470 0.002 0.000 0.228 242 S C 1.965 176.489 174.600 -0.127 0.000 1.005 242 S CA 0.321 58.462 58.200 -0.097 0.000 0.942 242 S CB -0.054 63.108 63.200 -0.063 0.000 0.776 242 S HN 0.201 nan 8.310 nan 0.000 0.514 243 L N 1.394 122.486 121.223 -0.219 0.000 2.017 243 L HA 0.015 4.356 4.340 0.002 0.000 0.208 243 L C 2.513 179.088 176.870 -0.492 0.000 1.073 243 L CA 1.376 56.010 54.840 -0.344 0.000 0.745 243 L CB -1.067 40.702 42.059 -0.483 0.000 0.894 243 L HN 0.179 nan 8.230 nan 0.000 0.432 244 V N -0.515 119.115 119.914 -0.474 0.000 2.343 244 V HA -0.302 3.819 4.120 0.002 0.000 0.247 244 V C 2.522 178.583 176.094 -0.054 0.000 1.051 244 V CA 2.171 64.328 62.300 -0.239 0.000 1.036 244 V CB -1.004 30.736 31.823 -0.138 0.000 0.654 244 V HN 0.698 nan 8.190 nan 0.000 0.451 245 T N -1.980 112.547 114.554 -0.045 0.000 2.942 245 T HA -0.013 4.338 4.350 0.002 0.000 0.265 245 T C 1.990 176.720 174.700 0.051 0.000 1.062 245 T CA 1.112 63.230 62.100 0.029 0.000 1.139 245 T CB -0.627 68.277 68.868 0.059 0.000 0.883 245 T HN 0.460 nan 8.240 nan 0.000 0.468 246 G N 1.350 110.168 108.800 0.030 0.000 2.440 246 G HA2 -0.194 3.768 3.960 0.002 0.000 0.218 246 G HA3 -0.194 3.768 3.960 0.002 0.000 0.218 246 G C 1.678 176.640 174.900 0.103 0.000 1.154 246 G CA 1.398 46.533 45.100 0.059 0.000 0.767 246 G HN 0.503 nan 8.290 nan 0.000 0.552 247 T N 1.090 115.726 114.554 0.136 0.000 2.770 247 T HA 0.045 4.396 4.350 0.002 0.000 0.263 247 T C 2.422 177.236 174.700 0.190 0.000 1.039 247 T CA 0.622 62.841 62.100 0.198 0.000 1.142 247 T CB -0.190 68.854 68.868 0.293 0.000 0.868 247 T HN 0.128 nan 8.240 nan 0.000 0.435 248 L N 0.697 122.015 121.223 0.158 0.000 2.191 248 L HA -0.012 4.330 4.340 0.002 0.000 0.212 248 L C 2.833 179.798 176.870 0.159 0.000 1.103 248 L CA 1.059 56.008 54.840 0.182 0.000 0.769 248 L CB -0.751 41.388 42.059 0.133 0.000 0.908 248 L HN 0.348 nan 8.230 nan 0.000 0.438 249 G N -0.347 108.519 108.800 0.111 0.000 2.394 249 G HA2 -0.232 3.730 3.960 0.002 0.000 0.215 249 G HA3 -0.232 3.730 3.960 0.002 0.000 0.215 249 G C 1.711 176.650 174.900 0.065 0.000 1.165 249 G CA 0.225 45.366 45.100 0.069 0.000 0.784 249 G HN 0.120 nan 8.290 nan 0.000 0.535 250 K N 0.346 120.818 120.400 0.119 0.000 2.097 250 K HA -0.093 4.228 4.320 0.002 0.000 0.206 250 K C 2.108 178.814 176.600 0.177 0.000 1.049 250 K CA 1.028 57.408 56.287 0.154 0.000 0.933 250 K CB -0.446 32.176 32.500 0.202 0.000 0.717 250 K HN 0.384 nan 8.250 nan 0.000 0.442 251 F N 0.647 120.572 119.950 -0.041 0.000 2.051 251 F HA -0.127 4.403 4.527 0.005 0.000 0.296 251 F C 2.093 177.698 175.800 -0.325 0.000 1.122 251 F CA 1.920 59.702 58.000 -0.364 0.000 1.201 251 F CB -0.658 38.087 39.000 -0.425 0.000 0.978 251 F HN 0.098 nan 8.300 nan 0.000 0.472 252 G N -0.577 107.951 108.800 -0.454 0.000 2.450 252 G HA2 -0.347 3.614 3.960 0.002 0.000 0.220 252 G HA3 -0.347 3.614 3.960 0.002 0.000 0.220 252 G C 1.347 176.059 174.900 -0.314 0.000 1.130 252 G CA 0.958 45.750 45.100 -0.513 0.000 0.760 252 G HN 0.465 nan 8.290 nan 0.000 0.557 253 Q N 0.734 120.436 119.800 -0.164 0.000 2.119 253 Q HA -0.052 4.289 4.340 0.002 0.000 0.201 253 Q C 1.922 177.874 176.000 -0.079 0.000 0.972 253 Q CA 1.692 57.441 55.803 -0.091 0.000 0.847 253 Q CB -0.311 28.415 28.738 -0.021 0.000 0.903 253 Q HN 0.336 nan 8.270 nan 0.000 0.433 254 D N -0.211 120.162 120.400 -0.045 0.000 2.117 254 D HA -0.123 4.518 4.640 0.002 0.000 0.197 254 D C 1.627 177.910 176.300 -0.028 0.000 0.987 254 D CA 1.005 55.041 54.000 0.060 0.000 0.829 254 D CB -0.023 40.982 40.800 0.342 0.000 0.961 254 D HN 0.305 nan 8.370 nan 0.000 0.460 255 I N 0.890 121.326 120.570 -0.225 0.000 2.394 255 I HA -0.121 4.050 4.170 0.002 0.000 0.251 255 I C 2.374 178.386 176.117 -0.174 0.000 1.136 255 I CA 0.507 61.650 61.300 -0.261 0.000 1.425 255 I CB -1.274 36.397 38.000 -0.550 0.000 1.079 255 I HN -0.125 nan 8.210 nan 0.000 0.425 256 A N 1.149 123.865 122.820 -0.174 0.000 1.898 256 A HA -0.119 4.203 4.320 0.002 0.000 0.216 256 A C 2.400 179.928 177.584 -0.093 0.000 1.181 256 A CA 1.171 53.133 52.037 -0.125 0.000 0.620 256 A CB -0.723 18.208 19.000 -0.116 0.000 0.819 256 A HN 0.369 nan 8.150 nan 0.000 0.442 257 L N -1.177 119.993 121.223 -0.088 0.000 2.027 257 L HA -0.160 4.182 4.340 0.002 0.000 0.206 257 L C 2.819 179.634 176.870 -0.092 0.000 1.074 257 L CA 1.435 56.214 54.840 -0.100 0.000 0.745 257 L CB -0.494 41.490 42.059 -0.125 0.000 0.898 257 L HN 0.368 nan 8.230 nan 0.000 0.433 258 M N -0.612 118.955 119.600 -0.055 0.000 2.267 258 M HA -0.199 4.282 4.480 0.002 0.000 0.263 258 M C 2.342 178.631 176.300 -0.018 0.000 1.063 258 M CA 1.753 57.046 55.300 -0.013 0.000 1.090 258 M CB -0.463 32.165 32.600 0.047 0.000 1.392 258 M HN 0.349 nan 8.290 nan 0.000 0.422 259 A N -0.296 122.499 122.820 -0.041 0.000 1.975 259 A HA -0.136 4.186 4.320 0.002 0.000 0.215 259 A C 1.930 179.492 177.584 -0.036 0.000 1.170 259 A CA 1.428 53.442 52.037 -0.038 0.000 0.656 259 A CB -0.493 18.474 19.000 -0.056 0.000 0.821 259 A HN 0.537 nan 8.150 nan 0.000 0.449 260 E N 0.122 120.293 120.200 -0.048 0.000 2.072 260 E HA -0.131 4.221 4.350 0.002 0.000 0.191 260 E C 1.720 178.300 176.600 -0.034 0.000 0.985 260 E CA 1.299 57.672 56.400 -0.044 0.000 0.801 260 E CB -0.218 29.449 29.700 -0.055 0.000 0.750 260 E HN 0.643 nan 8.360 nan 0.000 0.452 261 I N -0.225 120.321 120.570 -0.039 0.000 2.286 261 I HA 0.004 4.175 4.170 0.002 0.000 0.245 261 I C 1.840 177.960 176.117 0.005 0.000 1.104 261 I CA 0.893 62.183 61.300 -0.016 0.000 1.397 261 I CB -0.201 37.785 38.000 -0.024 0.000 1.072 261 I HN 0.444 nan 8.210 nan 0.000 0.417 262 G N 0.776 109.578 108.800 0.004 0.000 2.148 262 G HA2 -0.306 3.656 3.960 0.002 0.000 0.254 262 G HA3 -0.306 3.656 3.960 0.002 0.000 0.254 262 G C 0.993 175.905 174.900 0.021 0.000 0.981 262 G CA 0.725 45.830 45.100 0.008 0.000 0.670 262 G HN 0.498 nan 8.290 nan 0.000 0.528 263 S N -1.307 114.414 115.700 0.035 0.000 2.524 263 S HA 0.269 4.740 4.470 0.002 0.000 0.222 263 S C 1.143 175.773 174.600 0.050 0.000 1.040 263 S CA 0.704 58.928 58.200 0.041 0.000 0.915 263 S CB 0.223 63.453 63.200 0.048 0.000 0.831 263 S HN 0.445 nan 8.310 nan 0.000 0.492 264 E N 0.543 120.781 120.200 0.063 0.000 2.548 264 E HA 0.459 4.810 4.350 0.002 0.000 0.206 264 E C -0.513 176.132 176.600 0.075 0.000 1.005 264 E CA -0.074 56.371 56.400 0.075 0.000 0.951 264 E CB 0.765 30.526 29.700 0.102 0.000 1.035 264 E HN 0.496 nan 8.360 nan 0.000 0.470 265 I N 0.712 121.316 120.570 0.056 0.000 2.865 265 I HA 0.317 4.488 4.170 0.002 0.000 0.302 265 I C -1.275 174.862 176.117 0.033 0.000 1.140 265 I CA -1.044 60.286 61.300 0.051 0.000 1.021 265 I CB 2.473 40.499 38.000 0.044 0.000 1.233 265 I HN -0.188 nan 8.210 nan 0.000 0.427 266 R N 7.672 128.191 120.500 0.032 0.000 2.422 266 R HA 0.535 4.877 4.340 0.002 0.000 0.307 266 R C -1.984 174.323 176.300 0.013 0.000 1.004 266 R CA -0.533 55.579 56.100 0.020 0.000 0.882 266 R CB 1.025 31.338 30.300 0.022 0.000 1.164 266 R HN 0.619 nan 8.270 nan 0.000 0.489 267 L N 2.371 123.594 121.223 0.000 0.000 2.375 267 L HA 0.492 4.833 4.340 0.002 0.000 0.268 267 L C 0.589 177.455 176.870 -0.007 0.000 1.058 267 L CA -0.525 54.310 54.840 -0.009 0.000 0.803 267 L CB 1.874 43.918 42.059 -0.025 0.000 1.212 267 L HN 0.717 nan 8.230 nan 0.000 0.451 268 S N -0.621 115.074 115.700 -0.008 0.000 2.806 268 S HA 0.873 5.344 4.470 0.002 0.000 0.315 268 S C 0.420 175.015 174.600 -0.008 0.000 1.127 268 S CA 0.037 58.235 58.200 -0.004 0.000 0.918 268 S CB 1.895 65.096 63.200 0.002 0.000 1.240 268 S HN 1.039 nan 8.310 nan 0.000 0.552 269 G N 0.212 109.010 108.800 -0.005 0.000 3.206 269 G HA2 0.211 4.173 3.960 0.002 0.000 0.217 269 G HA3 0.211 4.173 3.960 0.002 0.000 0.217 269 G C 1.186 176.082 174.900 -0.007 0.000 1.350 269 G CA 0.559 45.655 45.100 -0.006 0.000 0.836 269 G HN 2.656 nan 8.290 nan 0.000 0.548 270 G N -0.057 108.737 108.800 -0.010 0.000 2.919 270 G HA2 0.554 4.516 3.960 0.002 0.000 0.225 270 G HA3 0.554 4.516 3.960 0.002 0.000 0.225 270 G C 1.387 176.278 174.900 -0.015 0.000 1.117 270 G CA 0.567 45.660 45.100 -0.012 0.000 1.033 270 G HN 2.932 nan 8.290 nan 0.000 0.532 280 Q N 1.794 121.582 119.800 -0.021 0.000 2.443 280 Q HA -0.168 4.173 4.340 0.002 0.000 0.337 280 Q C -1.040 174.941 176.000 -0.031 0.000 1.401 280 Q CA 0.519 56.307 55.803 -0.024 0.000 0.943 280 Q CB -1.459 27.267 28.738 -0.020 0.000 1.177 280 Q HN 0.249 nan 8.270 nan 0.000 0.394 281 N N 1.775 120.454 118.700 -0.035 0.000 2.492 281 N HA 0.155 4.896 4.740 0.002 0.000 0.262 281 N C -2.142 173.336 175.510 -0.054 0.000 1.202 281 N CA -1.260 51.764 53.050 -0.042 0.000 0.926 281 N CB 0.546 39.009 38.487 -0.040 0.000 1.078 281 N HN 0.104 nan 8.380 nan 0.000 0.454 282 P HA 0.121 nan 4.420 nan 0.000 0.231 282 P C 0.669 177.912 177.300 -0.095 0.000 1.811 282 P CA -0.142 62.906 63.100 -0.087 0.000 1.051 282 P CB 0.167 31.808 31.700 -0.100 0.000 1.951 283 V N 1.515 121.377 119.914 -0.087 0.000 2.307 283 V HA -0.219 3.903 4.120 0.002 0.000 0.245 283 V C 2.215 178.236 176.094 -0.123 0.000 1.045 283 V CA 1.717 63.962 62.300 -0.093 0.000 1.024 283 V CB -0.791 30.982 31.823 -0.083 0.000 0.651 283 V HN 0.334 nan 8.190 nan 0.000 0.449 284 N N 0.617 119.240 118.700 -0.128 0.000 2.166 284 N HA -0.117 4.625 4.740 0.002 0.000 0.186 284 N C 1.882 177.295 175.510 -0.162 0.000 1.019 284 N CA 1.593 54.556 53.050 -0.145 0.000 0.856 284 N CB -0.470 37.946 38.487 -0.117 0.000 0.993 284 N HN 0.494 nan 8.380 nan 0.000 0.426 285 A N 1.547 124.257 122.820 -0.183 0.000 1.877 285 A HA -0.160 4.161 4.320 0.002 0.000 0.216 285 A C 2.103 179.587 177.584 -0.167 0.000 1.186 285 A CA 1.437 53.336 52.037 -0.231 0.000 0.620 285 A CB -0.509 18.344 19.000 -0.244 0.000 0.822 285 A HN 0.341 nan 8.150 nan 0.000 0.443 286 E N -0.871 119.255 120.200 -0.123 0.000 2.106 286 E HA -0.116 4.236 4.350 0.002 0.000 0.192 286 E C 2.066 178.628 176.600 -0.064 0.000 0.984 286 E CA 1.471 57.822 56.400 -0.081 0.000 0.806 286 E CB -0.350 29.313 29.700 -0.062 0.000 0.750 286 E HN 0.607 nan 8.360 nan 0.000 0.458 287 T N 1.967 116.461 114.554 -0.101 0.000 2.720 287 T HA -0.144 4.207 4.350 0.002 0.000 0.268 287 T C 1.962 176.627 174.700 -0.058 0.000 1.037 287 T CA 0.799 62.827 62.100 -0.121 0.000 1.144 287 T CB -0.225 68.468 68.868 -0.291 0.000 0.864 287 T HN 0.106 nan 8.240 nan 0.000 0.444 288 L N 0.891 122.072 121.223 -0.070 0.000 2.043 288 L HA -0.143 4.198 4.340 0.002 0.000 0.212 288 L C 2.645 179.523 176.870 0.012 0.000 1.075 288 L CA 1.173 55.998 54.840 -0.024 0.000 0.752 288 L CB -0.828 41.198 42.059 -0.055 0.000 0.891 288 L HN 0.209 nan 8.230 nan 0.000 0.432 289 V N -1.078 118.832 119.914 -0.006 0.000 2.358 289 V HA -0.247 3.874 4.120 0.002 0.000 0.246 289 V C 2.506 178.633 176.094 0.056 0.000 1.047 289 V CA 2.179 64.490 62.300 0.019 0.000 1.035 289 V CB -0.919 30.903 31.823 -0.001 0.000 0.658 289 V HN 0.448 nan 8.190 nan 0.000 0.452 290 T N 1.076 115.668 114.554 0.063 0.000 2.607 290 T HA -0.195 4.156 4.350 0.002 0.000 0.267 290 T C 1.915 176.711 174.700 0.161 0.000 1.049 290 T CA 1.976 64.141 62.100 0.109 0.000 1.162 290 T CB -0.426 68.523 68.868 0.135 0.000 0.863 290 T HN 0.318 nan 8.240 nan 0.000 0.424 291 L N 0.827 122.150 121.223 0.167 0.000 2.079 291 L HA -0.126 4.215 4.340 0.002 0.000 0.210 291 L C 3.065 180.070 176.870 0.225 0.000 1.081 291 L CA 1.215 56.188 54.840 0.220 0.000 0.752 291 L CB -0.803 41.373 42.059 0.194 0.000 0.896 291 L HN 0.250 nan 8.230 nan 0.000 0.433 292 A N 0.299 123.206 122.820 0.146 0.000 1.892 292 A HA -0.222 4.100 4.320 0.002 0.000 0.218 292 A C 2.440 180.096 177.584 0.119 0.000 1.188 292 A CA 1.694 53.800 52.037 0.114 0.000 0.631 292 A CB -0.478 18.571 19.000 0.082 0.000 0.822 292 A HN 0.348 nan 8.150 nan 0.000 0.447 293 R N -2.195 118.382 120.500 0.128 0.000 2.090 293 R HA -0.052 4.290 4.340 0.002 0.000 0.228 293 R C 2.022 178.407 176.300 0.142 0.000 1.110 293 R CA 1.229 57.393 56.100 0.108 0.000 0.973 293 R CB -0.620 29.734 30.300 0.090 0.000 0.869 293 R HN 0.582 nan 8.270 nan 0.000 0.440 294 F N 2.585 122.562 119.950 0.045 0.000 2.043 294 F HA -0.255 4.274 4.527 0.002 0.000 0.297 294 F C 1.766 177.593 175.800 0.045 0.000 1.121 294 F CA 1.847 59.877 58.000 0.050 0.000 1.199 294 F CB -0.534 38.520 39.000 0.091 0.000 0.968 294 F HN -0.001 nan 8.300 nan 0.000 0.478 295 N N -0.236 118.561 118.700 0.161 0.000 2.166 295 N HA -0.154 4.588 4.740 0.002 0.000 0.186 295 N C 1.895 177.374 175.510 -0.052 0.000 1.019 295 N CA 0.761 53.819 53.050 0.013 0.000 0.856 295 N CB -0.332 38.214 38.487 0.098 0.000 0.993 295 N HN 0.400 nan 8.380 nan 0.000 0.426 296 A N 0.629 123.443 122.820 -0.011 0.000 2.019 296 A HA -0.078 4.244 4.320 0.002 0.000 0.219 296 A C 2.305 179.854 177.584 -0.059 0.000 1.164 296 A CA 1.036 53.056 52.037 -0.027 0.000 0.644 296 A CB -0.423 18.578 19.000 0.001 0.000 0.805 296 A HN 0.088 nan 8.150 nan 0.000 0.449 297 V N -0.264 119.593 119.914 -0.095 0.000 2.273 297 V HA -0.197 3.925 4.120 0.002 0.000 0.242 297 V C 2.636 178.634 176.094 -0.159 0.000 1.035 297 V CA 1.775 64.002 62.300 -0.123 0.000 1.013 297 V CB -0.788 30.951 31.823 -0.139 0.000 0.652 297 V HN 0.502 nan 8.190 nan 0.000 0.452 298 Q N -0.318 119.319 119.800 -0.271 0.000 2.152 298 Q HA -0.214 4.127 4.340 0.002 0.000 0.206 298 Q C 2.153 178.094 176.000 -0.099 0.000 0.985 298 Q CA 1.658 57.315 55.803 -0.244 0.000 0.863 298 Q CB -0.933 27.584 28.738 -0.368 0.000 0.904 298 Q HN 0.617 nan 8.270 nan 0.000 0.422 299 I N 0.699 121.232 120.570 -0.062 0.000 2.399 299 I HA -0.244 3.927 4.170 0.002 0.000 0.254 299 I C 2.193 178.371 176.117 0.101 0.000 1.146 299 I CA 1.485 62.802 61.300 0.028 0.000 1.412 299 I CB -0.470 37.537 38.000 0.011 0.000 1.076 299 I HN 0.112 nan 8.210 nan 0.000 0.432 300 S N -0.107 115.606 115.700 0.021 0.000 2.428 300 S HA -0.027 4.444 4.470 0.002 0.000 0.230 300 S C 2.224 176.863 174.600 0.065 0.000 1.014 300 S CA 0.968 59.188 58.200 0.033 0.000 0.957 300 S CB -0.446 62.743 63.200 -0.019 0.000 0.784 300 S HN 0.607 nan 8.310 nan 0.000 0.499 301 A N 1.842 124.679 122.820 0.028 0.000 1.872 301 A HA 0.132 4.454 4.320 0.002 0.000 0.214 301 A C 2.072 179.685 177.584 0.049 0.000 1.187 301 A CA 1.041 53.092 52.037 0.023 0.000 0.614 301 A CB -0.746 18.249 19.000 -0.009 0.000 0.826 301 A HN 0.505 nan 8.150 nan 0.000 0.442 302 L N -0.158 121.100 121.223 0.059 0.000 2.079 302 L HA -0.182 4.159 4.340 0.002 0.000 0.210 302 L C 2.319 179.181 176.870 -0.014 0.000 1.081 302 L CA 1.821 56.685 54.840 0.041 0.000 0.752 302 L CB -1.680 40.403 42.059 0.040 0.000 0.896 302 L HN 0.527 nan 8.230 nan 0.000 0.433 303 H N -0.969 118.113 119.070 0.019 0.000 2.428 303 H HA -0.056 4.501 4.556 0.002 0.000 0.296 303 H C 2.023 177.362 175.328 0.019 0.000 1.062 303 H CA 0.798 56.858 56.048 0.019 0.000 1.350 303 H CB 0.471 30.237 29.762 0.007 0.000 1.403 303 H HN 0.360 nan 8.280 nan 0.000 0.533 304 Q N 0.438 120.304 119.800 0.109 0.000 2.291 304 Q HA -0.031 4.311 4.340 0.002 0.000 0.206 304 Q C 1.641 177.666 176.000 0.042 0.000 0.976 304 Q CA 0.578 56.419 55.803 0.062 0.000 0.875 304 Q CB 0.047 28.808 28.738 0.039 0.000 0.927 304 Q HN 0.259 nan 8.270 nan 0.000 0.450 305 S N 0.337 116.060 115.700 0.038 0.000 2.634 305 S HA 0.188 4.659 4.470 0.002 0.000 0.221 305 S C 1.666 176.289 174.600 0.038 0.000 0.952 305 S CA -0.151 58.072 58.200 0.038 0.000 0.930 305 S CB 0.135 63.365 63.200 0.050 0.000 0.780 305 S HN 0.252 nan 8.310 nan 0.000 0.498 306 L N 0.692 121.929 121.223 0.024 0.000 2.179 306 L HA 0.080 4.421 4.340 0.002 0.000 0.208 306 L C 0.538 177.426 176.870 0.032 0.000 1.096 306 L CA 0.667 55.519 54.840 0.020 0.000 0.779 306 L CB -0.188 41.875 42.059 0.007 0.000 0.922 306 L HN 0.155 nan 8.230 nan 0.000 0.443 307 V N 1.910 121.842 119.914 0.031 0.000 2.229 307 V HA 0.034 4.155 4.120 0.002 0.000 0.245 307 V C -0.007 176.101 176.094 0.025 0.000 1.243 307 V CA 0.203 62.519 62.300 0.027 0.000 1.176 307 V CB -0.346 31.491 31.823 0.024 0.000 1.323 307 V HN 0.306 nan 8.190 nan 0.000 0.499 308 Q N 3.984 123.800 119.800 0.026 0.000 2.425 308 Q HA 0.280 4.622 4.340 0.002 0.000 0.254 308 Q C 0.178 176.184 176.000 0.011 0.000 1.032 308 Q CA -0.510 55.305 55.803 0.020 0.000 0.798 308 Q CB 1.898 30.651 28.738 0.026 0.000 1.210 308 Q HN 0.773 nan 8.270 nan 0.000 0.491 309 E N 3.635 123.839 120.200 0.006 0.000 2.390 309 E HA 0.046 4.397 4.350 0.002 0.000 0.261 309 E C -0.127 176.471 176.600 -0.004 0.000 1.076 309 E CA 0.139 56.541 56.400 0.003 0.000 0.905 309 E CB 0.984 30.686 29.700 0.003 0.000 0.984 309 E HN 0.622 nan 8.360 nan 0.000 0.427 310 Q N 0.300 120.098 119.800 -0.003 0.000 1.113 310 Q HA -0.282 4.060 4.340 0.002 0.000 0.352 310 Q C 0.701 176.695 176.000 -0.011 0.000 1.021 310 Q CA 1.743 57.542 55.803 -0.007 0.000 0.584 310 Q CB -1.095 27.637 28.738 -0.009 0.000 4.825 310 Q HN 0.689 nan 8.270 nan 0.000 0.491 311 E N 0.435 120.625 120.200 -0.017 0.000 2.299 311 E HA 0.166 4.517 4.350 0.002 0.000 0.193 311 E C 0.036 176.609 176.600 -0.045 0.000 0.998 311 E CA 0.887 57.277 56.400 -0.017 0.000 0.851 311 E CB 0.288 29.978 29.700 -0.017 0.000 0.795 311 E HN 0.250 nan 8.360 nan 0.000 0.492 312 R N -0.820 119.639 120.500 -0.068 0.000 2.633 312 R HA 0.270 4.612 4.340 0.002 0.000 0.256 312 R C -1.714 174.548 176.300 -0.062 0.000 1.131 312 R CA -0.162 55.864 56.100 -0.124 0.000 0.994 312 R CB 1.306 31.483 30.300 -0.205 0.000 1.261 312 R HN -0.015 nan 8.270 nan 0.000 0.446 313 S N 1.950 117.623 115.700 -0.045 0.000 2.596 313 S HA 0.376 4.848 4.470 0.002 0.000 0.318 313 S C 0.854 175.493 174.600 0.064 0.000 1.097 313 S CA 0.017 58.221 58.200 0.006 0.000 1.080 313 S CB 1.424 64.629 63.200 0.009 0.000 0.991 313 S HN 0.785 nan 8.310 nan 0.000 0.471 314 G N 3.689 112.527 108.800 0.064 0.000 2.402 314 G HA2 -0.039 3.922 3.960 0.002 0.000 0.216 314 G HA3 -0.039 3.922 3.960 0.002 0.000 0.216 314 G C 1.540 176.410 174.900 -0.049 0.000 1.162 314 G CA 0.866 46.000 45.100 0.056 0.000 0.777 314 G HN 0.932 nan 8.290 nan 0.000 0.539 315 A N 1.083 123.883 122.820 -0.033 0.000 1.851 315 A HA 0.090 4.411 4.320 0.002 0.000 0.216 315 A C 2.750 180.303 177.584 -0.052 0.000 1.195 315 A CA 2.380 54.387 52.037 -0.050 0.000 0.622 315 A CB -1.337 17.649 19.000 -0.023 0.000 0.831 315 A HN 0.572 nan 8.150 nan 0.000 0.444 316 G N -1.930 106.866 108.800 -0.006 0.000 2.459 316 G HA2 -0.299 3.662 3.960 0.002 0.000 0.217 316 G HA3 -0.299 3.662 3.960 0.002 0.000 0.217 316 G C 1.392 176.310 174.900 0.031 0.000 1.183 316 G CA 1.176 46.287 45.100 0.017 0.000 0.776 316 G HN 0.640 nan 8.290 nan 0.000 0.552 317 W N 1.058 122.229 121.300 -0.215 0.000 2.342 317 W HA 0.045 4.706 4.660 0.002 0.000 0.297 317 W C 2.553 178.649 176.519 -0.704 0.000 1.213 317 W CA 1.269 58.412 57.345 -0.336 0.000 1.251 317 W CB -0.233 29.036 29.460 -0.319 0.000 1.136 317 W HN 0.176 nan 8.180 nan 0.000 0.526 318 M N -0.618 118.528 119.600 -0.757 0.000 2.447 318 M HA -0.118 4.364 4.480 0.002 0.000 0.264 318 M C 2.169 178.213 176.300 -0.427 0.000 1.095 318 M CA 0.724 55.380 55.300 -1.074 0.000 1.125 318 M CB -0.547 31.585 32.600 -0.781 0.000 1.389 318 M HN -0.046 nan 8.290 nan 0.000 0.459 319 L N 0.659 121.744 121.223 -0.230 0.000 2.079 319 L HA -0.241 4.100 4.340 0.002 0.000 0.210 319 L C 1.958 178.813 176.870 -0.025 0.000 1.081 319 L CA 1.766 56.556 54.840 -0.085 0.000 0.752 319 L CB -0.277 41.756 42.059 -0.043 0.000 0.896 319 L HN 0.387 nan 8.230 nan 0.000 0.433 320 E N -1.070 119.119 120.200 -0.019 0.000 2.150 320 E HA -0.238 4.113 4.350 0.002 0.000 0.193 320 E C 1.939 178.674 176.600 0.225 0.000 0.985 320 E CA 1.149 57.618 56.400 0.116 0.000 0.814 320 E CB -0.123 29.704 29.700 0.213 0.000 0.752 320 E HN 0.551 nan 8.360 nan 0.000 0.466 321 W N 0.486 121.763 121.300 -0.039 0.000 2.381 321 W HA -0.046 4.615 4.660 0.002 0.000 0.301 321 W C 1.990 178.483 176.519 -0.044 0.000 1.205 321 W CA 0.085 57.389 57.345 -0.067 0.000 1.285 321 W CB -0.959 28.400 29.460 -0.168 0.000 1.133 321 W HN 0.129 nan 8.180 nan 0.000 0.521 322 L N 0.419 121.757 121.223 0.192 0.000 2.056 322 L HA -0.149 4.192 4.340 0.002 0.000 0.207 322 L C 2.521 179.435 176.870 0.073 0.000 1.078 322 L CA 2.699 57.601 54.840 0.103 0.000 0.749 322 L CB -1.632 40.460 42.059 0.055 0.000 0.901 322 L HN 0.133 nan 8.230 nan 0.000 0.433 323 T N -4.936 109.657 114.554 0.066 0.000 3.042 323 T HA -0.019 4.332 4.350 0.002 0.000 0.245 323 T C 1.849 176.574 174.700 0.043 0.000 1.029 323 T CA 0.390 62.512 62.100 0.037 0.000 1.120 323 T CB -0.513 68.357 68.868 0.004 0.000 0.917 323 T HN 0.057 nan 8.240 nan 0.000 0.467 324 L N 2.763 124.033 121.223 0.078 0.000 2.017 324 L HA 0.186 4.528 4.340 0.002 0.000 0.208 324 L C -0.929 175.940 176.870 -0.002 0.000 1.073 324 L CA 1.767 56.661 54.840 0.091 0.000 0.745 324 L CB -1.250 40.926 42.059 0.194 0.000 0.894 324 L HN 0.114 nan 8.230 nan 0.000 0.432 325 P HA -0.193 nan 4.420 nan 0.000 0.218 325 P C 1.357 178.395 177.300 -0.437 0.000 1.148 325 P CA 1.471 64.168 63.100 -0.672 0.000 0.822 325 P CB -0.047 31.112 31.700 -0.901 0.000 0.784 326 Q N -1.907 117.818 119.800 -0.126 0.000 2.311 326 Q HA 0.022 4.363 4.340 0.002 0.000 0.203 326 Q C 2.052 178.161 176.000 0.181 0.000 0.954 326 Q CA 0.878 56.728 55.803 0.078 0.000 0.885 326 Q CB -0.318 28.646 28.738 0.377 0.000 0.963 326 Q HN 0.323 nan 8.270 nan 0.000 0.471 327 M N -0.281 119.379 119.600 0.100 0.000 2.123 327 M HA -0.128 4.354 4.480 0.002 0.000 0.263 327 M C 2.414 178.721 176.300 0.013 0.000 1.069 327 M CA 1.175 56.527 55.300 0.087 0.000 1.133 327 M CB -0.417 32.197 32.600 0.023 0.000 1.356 327 M HN 0.242 nan 8.290 nan 0.000 0.415 328 V N -0.317 119.596 119.914 -0.001 0.000 2.427 328 V HA -0.192 3.929 4.120 0.002 0.000 0.248 328 V C 1.979 178.053 176.094 -0.033 0.000 1.051 328 V CA 2.474 64.802 62.300 0.046 0.000 1.048 328 V CB -0.770 31.218 31.823 0.274 0.000 0.666 328 V HN 0.441 nan 8.190 nan 0.000 0.456 329 T N 0.995 115.441 114.554 -0.180 0.000 2.777 329 T HA -0.011 4.340 4.350 0.002 0.000 0.266 329 T C 2.116 176.490 174.700 -0.544 0.000 1.040 329 T CA 1.762 63.624 62.100 -0.396 0.000 1.141 329 T CB -0.601 67.875 68.868 -0.653 0.000 0.868 329 T HN 0.758 nan 8.240 nan 0.000 0.444 330 A N 1.228 123.796 122.820 -0.420 0.000 1.930 330 A HA -0.102 4.220 4.320 0.002 0.000 0.217 330 A C 2.551 180.128 177.584 -0.011 0.000 1.175 330 A CA 1.934 53.892 52.037 -0.132 0.000 0.627 330 A CB -1.178 17.975 19.000 0.255 0.000 0.815 330 A HN 0.448 nan 8.150 nan 0.000 0.443 331 T N -0.305 114.237 114.554 -0.019 0.000 2.746 331 T HA -0.033 4.318 4.350 0.002 0.000 0.267 331 T C 1.951 176.648 174.700 -0.006 0.000 1.039 331 T CA 1.444 63.539 62.100 -0.008 0.000 1.142 331 T CB -0.549 68.296 68.868 -0.040 0.000 0.866 331 T HN 0.580 nan 8.240 nan 0.000 0.444 332 G N 0.727 109.512 108.800 -0.025 0.000 2.408 332 G HA2 -0.184 3.778 3.960 0.002 0.000 0.217 332 G HA3 -0.184 3.778 3.960 0.002 0.000 0.217 332 G C 1.702 176.599 174.900 -0.006 0.000 1.150 332 G CA 1.304 46.398 45.100 -0.008 0.000 0.776 332 G HN 0.431 nan 8.290 nan 0.000 0.542 333 T N 0.391 114.929 114.554 -0.027 0.000 2.857 333 T HA -0.075 4.276 4.350 0.002 0.000 0.266 333 T C 2.650 177.377 174.700 0.044 0.000 1.048 333 T CA 1.408 63.527 62.100 0.032 0.000 1.139 333 T CB -0.222 68.723 68.868 0.128 0.000 0.874 333 T HN 0.314 nan 8.240 nan 0.000 0.455 334 S N 0.777 116.507 115.700 0.050 0.000 2.383 334 S HA -0.037 4.434 4.470 0.002 0.000 0.229 334 S C 1.952 176.581 174.600 0.048 0.000 1.030 334 S CA 0.972 59.204 58.200 0.054 0.000 1.002 334 S CB -0.425 62.813 63.200 0.063 0.000 0.829 334 S HN 0.411 nan 8.310 nan 0.000 0.467 335 L N 0.549 121.798 121.223 0.043 0.000 2.109 335 L HA -0.030 4.312 4.340 0.002 0.000 0.207 335 L C 2.271 179.171 176.870 0.049 0.000 1.086 335 L CA 0.416 55.285 54.840 0.048 0.000 0.760 335 L CB -0.395 41.692 42.059 0.048 0.000 0.910 335 L HN 0.298 nan 8.230 nan 0.000 0.437 336 L N -0.834 120.412 121.223 0.038 0.000 2.027 336 L HA -0.153 4.188 4.340 0.002 0.000 0.206 336 L C 2.462 179.346 176.870 0.024 0.000 1.074 336 L CA 1.521 56.380 54.840 0.032 0.000 0.745 336 L CB -0.892 41.181 42.059 0.024 0.000 0.898 336 L HN -0.016 nan 8.230 nan 0.000 0.433 337 V N -0.363 119.557 119.914 0.009 0.000 2.358 337 V HA -0.254 3.867 4.120 0.002 0.000 0.246 337 V C 2.708 178.811 176.094 0.015 0.000 1.047 337 V CA 1.473 63.762 62.300 -0.019 0.000 1.035 337 V CB -1.091 30.692 31.823 -0.066 0.000 0.658 337 V HN 0.486 nan 8.190 nan 0.000 0.452 338 A N -0.245 122.611 122.820 0.061 0.000 1.940 338 A HA -0.266 4.055 4.320 0.002 0.000 0.219 338 A C 2.174 179.832 177.584 0.123 0.000 1.176 338 A CA 2.127 54.253 52.037 0.149 0.000 0.631 338 A CB -0.495 18.605 19.000 0.166 0.000 0.814 338 A HN 0.539 nan 8.150 nan 0.000 0.446 339 E N -0.038 120.208 120.200 0.077 0.000 2.051 339 E HA -0.140 4.211 4.350 0.002 0.000 0.192 339 E C 2.222 178.860 176.600 0.064 0.000 0.991 339 E CA 1.358 57.804 56.400 0.076 0.000 0.799 339 E CB -0.249 29.508 29.700 0.095 0.000 0.748 339 E HN 0.540 nan 8.360 nan 0.000 0.449 340 R N -0.427 120.098 120.500 0.042 0.000 2.091 340 R HA -0.149 4.192 4.340 0.002 0.000 0.238 340 R C 2.353 178.661 176.300 0.013 0.000 1.136 340 R CA 1.265 57.378 56.100 0.021 0.000 0.959 340 R CB -0.497 29.802 30.300 -0.001 0.000 0.856 340 R HN 0.221 nan 8.270 nan 0.000 0.437 341 L N 0.615 121.845 121.223 0.012 0.000 1.970 341 L HA -0.156 4.185 4.340 0.002 0.000 0.212 341 L C 2.210 179.096 176.870 0.026 0.000 1.071 341 L CA 2.267 57.100 54.840 -0.011 0.000 0.751 341 L CB -0.791 41.240 42.059 -0.047 0.000 0.889 341 L HN 0.138 nan 8.230 nan 0.000 0.432 342 A N -0.843 122.033 122.820 0.094 0.000 2.019 342 A HA -0.033 4.288 4.320 0.002 0.000 0.219 342 A C 2.343 179.962 177.584 0.060 0.000 1.164 342 A CA 1.525 53.626 52.037 0.106 0.000 0.644 342 A CB -1.040 18.022 19.000 0.103 0.000 0.805 342 A HN 0.595 nan 8.150 nan 0.000 0.449 343 A N -0.444 122.404 122.820 0.046 0.000 2.066 343 A HA -0.092 4.229 4.320 0.002 0.000 0.218 343 A C 1.931 179.529 177.584 0.024 0.000 1.157 343 A CA 1.236 53.294 52.037 0.036 0.000 0.670 343 A CB -0.364 18.658 19.000 0.037 0.000 0.804 343 A HN 0.696 nan 8.150 nan 0.000 0.453 344 Q N -0.451 119.358 119.800 0.015 0.000 2.425 344 Q HA 0.252 4.593 4.340 0.002 0.000 0.204 344 Q C -0.173 175.832 176.000 0.008 0.000 0.933 344 Q CA 0.110 55.916 55.803 0.004 0.000 0.939 344 Q CB 0.162 28.891 28.738 -0.014 0.000 1.044 344 Q HN 0.611 nan 8.270 nan 0.000 0.513 345 I N 2.473 123.056 120.570 0.022 0.000 2.322 345 I HA 0.024 4.196 4.170 0.002 0.000 0.292 345 I C 0.080 176.221 176.117 0.041 0.000 1.060 345 I CA -0.199 61.120 61.300 0.032 0.000 1.309 345 I CB 0.874 38.908 38.000 0.057 0.000 1.415 345 I HN 0.017 nan 8.210 nan 0.000 0.492 346 D N 5.262 125.683 120.400 0.035 0.000 2.366 346 D HA 0.084 4.725 4.640 0.002 0.000 0.205 346 D C 0.714 177.040 176.300 0.042 0.000 1.022 346 D CA 0.643 54.664 54.000 0.034 0.000 0.868 346 D CB 0.580 41.395 40.800 0.024 0.000 0.953 346 D HN 0.444 nan 8.370 nan 0.000 0.514 347 R N 0.421 120.951 120.500 0.051 0.000 2.560 347 R HA 0.336 4.678 4.340 0.002 0.000 0.267 347 R C -1.880 174.467 176.300 0.078 0.000 1.150 347 R CA -0.409 55.726 56.100 0.059 0.000 0.997 347 R CB 0.861 31.188 30.300 0.045 0.000 1.250 347 R HN -0.096 nan 8.270 nan 0.000 0.433 348 L N 3.276 124.559 121.223 0.100 0.000 2.334 348 L HA 0.829 5.170 4.340 0.002 0.000 0.273 348 L C 0.591 177.518 176.870 0.095 0.000 1.013 348 L CA -0.075 54.838 54.840 0.122 0.000 0.816 348 L CB 2.021 44.191 42.059 0.185 0.000 1.278 348 L HN 0.998 nan 8.230 nan 0.000 0.431 349 G N 0.858 109.713 108.800 0.091 0.000 2.592 349 G HA2 0.186 4.147 3.960 0.002 0.000 0.684 349 G HA3 0.186 4.147 3.960 0.002 0.000 0.684 349 G C -0.707 174.229 174.900 0.060 0.000 1.291 349 G CA -0.423 44.719 45.100 0.070 0.000 0.891 349 G HN 0.917 nan 8.290 nan 0.000 0.544 350 A N 0.000 122.849 122.820 0.049 0.000 2.254 350 A HA 0.000 4.321 4.320 0.002 0.000 0.244 350 A CA 0.000 52.062 52.037 0.041 0.000 0.836 350 A CB 0.000 19.020 19.000 0.033 0.000 0.831 350 A HN 0.000 nan 8.150 nan 0.000 0.486