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 2otc_1_G DATA FIRST_RESID 1 DATA SEQUENCE SGFYHKHFLK LLDFTPAELN SLLQLAAKLK ADKKSGKEEA KLTGKNIALI DATA SEQUENCE FEKDSTRTRC SFEVAAYDQG ARVTYLGPSG SQIGHKESIK DTARVLGRMY DATA SEQUENCE DGIQYRGYGQ EIVETLAEYA RVPVWNGLTN EFHPTQLLAD LLTMQEHLPG DATA SEQUENCE KAFNEMTLVY AGDARNNMGN SMLEAAALTG LDLRLVAPQA CWPEAALVTE DATA SEQUENCE CRALAQQNGG NITLTEDVAK GVEGADFIYT DVWVSMGEAK EKWAERIALL DATA SEQUENCE REYQVNSKMM QLTGNPEVKF LHCLPAFHDD QTTLGKKMAE EFGLHGGMEV DATA SEQUENCE TDEVFESAAS IVFDQAENRM HTIKAVMVAT LSK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.666 174.600 0.111 0.000 1.055 1 S CA 0.000 58.295 58.200 0.158 0.000 1.107 1 S CB 0.000 63.252 63.200 0.086 0.000 0.593 2 G N 0.490 109.260 108.800 -0.050 0.000 3.574 2 G HA2 0.441 4.401 3.960 -0.000 0.000 0.262 2 G HA3 0.441 4.401 3.960 -0.000 0.000 0.262 2 G C -0.246 174.580 174.900 -0.123 0.000 1.231 2 G CA 0.112 45.168 45.100 -0.073 0.000 1.608 2 G HN 0.262 nan 8.290 nan 0.000 0.628 3 F N -1.132 118.945 119.950 0.212 0.000 2.637 3 F HA 0.317 4.844 4.527 -0.000 0.000 0.284 3 F C 0.878 176.831 175.800 0.256 0.000 1.105 3 F CA -1.414 56.732 58.000 0.243 0.000 1.356 3 F CB -0.133 38.980 39.000 0.188 0.000 1.096 3 F HN 0.215 nan 8.300 nan 0.000 0.616 4 Y N 1.863 122.361 120.300 0.329 0.000 2.721 4 Y HA -0.012 4.538 4.550 -0.000 0.000 0.329 4 Y C 1.261 177.348 175.900 0.310 0.000 1.211 4 Y CA 0.357 58.626 58.100 0.282 0.000 1.512 4 Y CB -0.507 38.071 38.460 0.196 0.000 1.249 4 Y HN 0.276 nan 8.280 nan 0.000 0.549 5 H N 1.973 120.801 119.070 -0.404 0.000 3.047 5 H HA -0.226 4.330 4.556 -0.000 0.000 0.263 5 H C 0.060 175.280 175.328 -0.179 0.000 1.168 5 H CA 0.901 56.750 56.048 -0.332 0.000 1.152 5 H CB -0.391 29.145 29.762 -0.377 0.000 1.278 5 H HN 0.434 nan 8.280 nan 0.000 0.339 6 K N 1.038 121.481 120.400 0.072 0.000 2.185 6 K HA 0.224 4.544 4.320 -0.000 0.000 0.271 6 K C 0.378 177.035 176.600 0.095 0.000 1.013 6 K CA -0.230 56.106 56.287 0.083 0.000 0.943 6 K CB 0.572 33.283 32.500 0.352 0.000 0.998 6 K HN 0.188 nan 8.250 nan 0.000 0.468 7 H N 0.890 120.096 119.070 0.225 0.000 2.509 7 H HA 0.233 4.789 4.556 -0.000 0.000 0.359 7 H C -0.711 174.942 175.328 0.543 0.000 1.253 7 H CA -0.204 55.991 56.048 0.246 0.000 1.373 7 H CB 0.592 30.403 29.762 0.080 0.000 1.555 7 H HN 0.394 nan 8.280 nan 0.000 0.586 8 F N 2.009 122.289 119.950 0.551 0.000 2.691 8 F HA 0.220 4.747 4.527 -0.000 0.000 0.371 8 F C -0.223 175.804 175.800 0.377 0.000 1.159 8 F CA -0.264 58.062 58.000 0.544 0.000 1.174 8 F CB -0.160 39.132 39.000 0.488 0.000 1.419 8 F HN 0.287 nan 8.300 nan 0.000 0.514 9 L N 3.113 124.385 121.223 0.081 0.000 2.362 9 L HA 0.271 4.610 4.340 -0.000 0.000 0.204 9 L C 0.156 176.949 176.870 -0.129 0.000 1.060 9 L CA 0.160 55.010 54.840 0.016 0.000 0.827 9 L CB -0.030 42.024 42.059 -0.009 0.000 1.027 9 L HN 0.298 nan 8.230 nan 0.000 0.474 10 K N -1.076 119.149 120.400 -0.293 0.000 2.536 10 K HA 0.356 4.676 4.320 -0.000 0.000 0.269 10 K C 0.144 176.514 176.600 -0.382 0.000 0.965 10 K CA -0.773 55.240 56.287 -0.457 0.000 0.860 10 K CB 2.103 34.117 32.500 -0.809 0.000 1.423 10 K HN -0.181 nan 8.250 nan 0.000 0.438 11 L N 1.005 122.033 121.223 -0.325 0.000 2.141 11 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 11 L C 1.935 178.790 176.870 -0.025 0.000 1.094 11 L CA 1.125 55.890 54.840 -0.125 0.000 0.763 11 L CB -0.351 41.650 42.059 -0.096 0.000 0.908 11 L HN 0.604 nan 8.230 nan 0.000 0.437 12 L N -0.270 120.856 121.223 -0.162 0.000 2.633 12 L HA -0.147 4.192 4.340 -0.000 0.000 0.235 12 L C 0.961 177.732 176.870 -0.165 0.000 1.163 12 L CA 0.306 55.067 54.840 -0.131 0.000 0.859 12 L CB -0.412 41.549 42.059 -0.163 0.000 0.973 12 L HN 0.228 nan 8.230 nan 0.000 0.451 13 D N -0.537 119.713 120.400 -0.251 0.000 2.328 13 D HA 0.097 4.737 4.640 -0.000 0.000 0.226 13 D C -0.157 175.689 176.300 -0.756 0.000 1.066 13 D CA 0.555 54.278 54.000 -0.462 0.000 0.861 13 D CB 0.092 40.565 40.800 -0.546 0.000 0.912 13 D HN 0.052 nan 8.370 nan 0.000 0.521 14 F N 0.038 119.950 119.950 -0.063 0.000 2.563 14 F HA 0.284 4.810 4.527 -0.001 0.000 0.316 14 F C 0.927 176.714 175.800 -0.022 0.000 1.076 14 F CA -1.259 56.732 58.000 -0.015 0.000 0.921 14 F CB 1.235 40.280 39.000 0.075 0.000 1.209 14 F HN -0.363 nan 8.300 nan 0.000 0.462 15 T N -0.847 113.807 114.554 0.167 0.000 2.868 15 T HA 0.240 4.590 4.350 -0.000 0.000 0.292 15 T C -2.144 172.629 174.700 0.121 0.000 1.028 15 T CA -1.622 60.533 62.100 0.092 0.000 1.059 15 T CB 1.261 70.155 68.868 0.044 0.000 0.991 15 T HN 0.264 nan 8.240 nan 0.000 0.531 16 P HA -0.106 nan 4.420 nan 0.000 0.216 16 P C 1.663 179.022 177.300 0.099 0.000 1.150 16 P CA 1.569 64.717 63.100 0.081 0.000 0.843 16 P CB -0.270 31.467 31.700 0.062 0.000 0.787 17 A N -0.368 122.506 122.820 0.089 0.000 1.933 17 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 17 A C 2.153 179.816 177.584 0.132 0.000 1.175 17 A CA 1.633 53.726 52.037 0.093 0.000 0.628 17 A CB -1.100 17.938 19.000 0.063 0.000 0.814 17 A HN 0.179 nan 8.150 nan 0.000 0.444 18 E N -0.816 119.475 120.200 0.151 0.000 2.072 18 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 18 E C 1.958 178.774 176.600 0.360 0.000 0.985 18 E CA 1.157 57.707 56.400 0.251 0.000 0.801 18 E CB -0.240 29.591 29.700 0.218 0.000 0.750 18 E HN 0.511 nan 8.360 nan 0.000 0.452 19 L N 1.645 123.004 121.223 0.227 0.000 2.079 19 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 19 L C 1.773 178.704 176.870 0.101 0.000 1.081 19 L CA 1.673 56.591 54.840 0.130 0.000 0.752 19 L CB -0.372 41.738 42.059 0.086 0.000 0.896 19 L HN 0.087 nan 8.230 nan 0.000 0.433 20 N N -1.408 117.368 118.700 0.127 0.000 2.270 20 N HA -0.158 4.582 4.740 -0.000 0.000 0.181 20 N C 1.925 177.498 175.510 0.105 0.000 1.016 20 N CA 1.147 54.272 53.050 0.125 0.000 0.870 20 N CB 0.208 38.775 38.487 0.133 0.000 0.979 20 N HN 0.434 nan 8.380 nan 0.000 0.431 21 S N 0.674 116.456 115.700 0.136 0.000 2.368 21 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 21 S C 1.928 176.556 174.600 0.046 0.000 1.029 21 S CA 0.523 58.803 58.200 0.134 0.000 0.988 21 S CB -0.182 63.176 63.200 0.263 0.000 0.838 21 S HN 0.181 nan 8.310 nan 0.000 0.462 22 L N 1.267 122.494 121.223 0.006 0.000 2.017 22 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 22 L C 2.148 178.930 176.870 -0.145 0.000 1.073 22 L CA 1.530 56.250 54.840 -0.201 0.000 0.745 22 L CB -0.964 40.932 42.059 -0.272 0.000 0.894 22 L HN 0.318 nan 8.230 nan 0.000 0.432 23 L N -0.704 120.483 121.223 -0.060 0.000 2.079 23 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 23 L C 2.629 179.485 176.870 -0.023 0.000 1.081 23 L CA 1.782 56.605 54.840 -0.027 0.000 0.752 23 L CB -0.722 41.368 42.059 0.051 0.000 0.896 23 L HN 0.492 nan 8.230 nan 0.000 0.433 24 Q N -1.200 118.594 119.800 -0.009 0.000 2.079 24 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 24 Q C 2.238 178.213 176.000 -0.042 0.000 0.974 24 Q CA 1.610 57.406 55.803 -0.013 0.000 0.840 24 Q CB -0.167 28.577 28.738 0.011 0.000 0.898 24 Q HN 0.433 nan 8.270 nan 0.000 0.430 25 L N 0.728 121.912 121.223 -0.065 0.000 2.046 25 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 25 L C 2.182 178.990 176.870 -0.102 0.000 1.077 25 L CA 2.204 56.992 54.840 -0.087 0.000 0.747 25 L CB -0.884 41.099 42.059 -0.127 0.000 0.896 25 L HN 0.220 nan 8.230 nan 0.000 0.432 26 A N -0.204 122.544 122.820 -0.120 0.000 1.883 26 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 26 A C 2.480 180.003 177.584 -0.101 0.000 1.186 26 A CA 2.089 54.058 52.037 -0.114 0.000 0.624 26 A CB -1.311 17.619 19.000 -0.117 0.000 0.822 26 A HN 0.607 nan 8.150 nan 0.000 0.444 27 A N -0.389 122.377 122.820 -0.089 0.000 1.933 27 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 27 A C 2.138 179.660 177.584 -0.103 0.000 1.175 27 A CA 2.031 54.010 52.037 -0.097 0.000 0.628 27 A CB -0.433 18.530 19.000 -0.061 0.000 0.814 27 A HN 0.603 nan 8.150 nan 0.000 0.444 28 K N -0.791 119.561 120.400 -0.080 0.000 2.001 28 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 28 K C 1.786 178.341 176.600 -0.076 0.000 1.048 28 K CA 1.354 57.600 56.287 -0.068 0.000 0.932 28 K CB -0.315 32.155 32.500 -0.050 0.000 0.715 28 K HN 0.264 nan 8.250 nan 0.000 0.437 29 L N 2.174 123.352 121.223 -0.076 0.000 2.079 29 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 29 L C 2.449 179.276 176.870 -0.072 0.000 1.081 29 L CA 1.714 56.518 54.840 -0.059 0.000 0.752 29 L CB -0.658 41.369 42.059 -0.053 0.000 0.896 29 L HN 0.257 nan 8.230 nan 0.000 0.433 30 K N -0.751 119.537 120.400 -0.188 0.000 2.002 30 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 30 K C 2.071 178.524 176.600 -0.244 0.000 1.048 30 K CA 1.409 57.423 56.287 -0.454 0.000 0.930 30 K CB -0.145 31.930 32.500 -0.709 0.000 0.714 30 K HN 0.264 nan 8.250 nan 0.000 0.438 31 A N 1.302 124.019 122.820 -0.171 0.000 1.933 31 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 31 A C 1.637 179.181 177.584 -0.067 0.000 1.175 31 A CA 2.122 54.096 52.037 -0.106 0.000 0.628 31 A CB -0.651 18.298 19.000 -0.085 0.000 0.814 31 A HN 0.437 nan 8.150 nan 0.000 0.444 32 D N -0.720 119.646 120.400 -0.056 0.000 2.144 32 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 32 D C 1.932 178.221 176.300 -0.018 0.000 0.984 32 D CA 1.411 55.393 54.000 -0.031 0.000 0.834 32 D CB -0.132 40.653 40.800 -0.025 0.000 0.955 32 D HN 0.538 nan 8.370 nan 0.000 0.465 33 K N 0.599 120.993 120.400 -0.011 0.000 2.097 33 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 33 K C 1.739 178.345 176.600 0.010 0.000 1.050 33 K CA 0.919 57.215 56.287 0.016 0.000 0.938 33 K CB 0.193 32.730 32.500 0.062 0.000 0.718 33 K HN -0.008 nan 8.250 nan 0.000 0.442 34 K N -0.188 120.207 120.400 -0.008 0.000 2.097 34 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 34 K C 1.997 178.590 176.600 -0.011 0.000 1.050 34 K CA 1.269 57.551 56.287 -0.008 0.000 0.938 34 K CB 0.044 32.528 32.500 -0.026 0.000 0.718 34 K HN -0.017 nan 8.250 nan 0.000 0.442 35 S N -0.389 115.301 115.700 -0.017 0.000 2.515 35 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 35 S C 1.262 175.858 174.600 -0.008 0.000 0.987 35 S CA 0.840 59.032 58.200 -0.014 0.000 0.936 35 S CB 0.165 63.354 63.200 -0.019 0.000 0.766 35 S HN 0.629 nan 8.310 nan 0.000 0.528 36 G N 1.592 110.389 108.800 -0.004 0.000 2.162 36 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 36 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 36 G C 0.515 175.415 174.900 -0.000 0.000 0.976 36 G CA 0.313 45.413 45.100 0.000 0.000 0.655 36 G HN 0.406 nan 8.290 nan 0.000 0.533 37 K N 0.790 121.188 120.400 -0.004 0.000 2.596 37 K HA 0.184 4.504 4.320 -0.000 0.000 0.211 37 K C 0.618 177.216 176.600 -0.003 0.000 1.046 37 K CA -0.199 56.086 56.287 -0.004 0.000 1.202 37 K CB 0.356 32.852 32.500 -0.008 0.000 0.925 37 K HN 0.714 nan 8.250 nan 0.000 0.486 38 E N 2.197 122.397 120.200 0.001 0.000 2.265 38 E HA -0.036 4.314 4.350 -0.000 0.000 0.272 38 E C -0.743 175.861 176.600 0.006 0.000 1.067 38 E CA 0.051 56.452 56.400 0.002 0.000 0.900 38 E CB 0.454 30.159 29.700 0.008 0.000 1.017 38 E HN 0.113 nan 8.360 nan 0.000 0.431 39 E N 3.475 123.678 120.200 0.004 0.000 2.130 39 E HA 0.303 4.652 4.350 -0.000 0.000 0.284 39 E C -1.039 175.569 176.600 0.012 0.000 1.018 39 E CA -0.649 55.756 56.400 0.008 0.000 0.817 39 E CB 0.925 30.629 29.700 0.006 0.000 1.078 39 E HN 0.587 nan 8.360 nan 0.000 0.396 40 A N 4.691 127.522 122.820 0.019 0.000 2.520 40 A HA 0.047 4.367 4.320 -0.000 0.000 0.245 40 A C 0.591 178.193 177.584 0.030 0.000 1.072 40 A CA 0.073 52.126 52.037 0.027 0.000 0.761 40 A CB 0.549 19.570 19.000 0.036 0.000 1.004 40 A HN 0.715 nan 8.150 nan 0.000 0.499 41 K N 1.386 121.806 120.400 0.033 0.000 2.424 41 K HA 0.323 4.643 4.320 -0.000 0.000 0.198 41 K C 0.805 177.442 176.600 0.062 0.000 1.190 41 K CA 0.626 56.938 56.287 0.042 0.000 0.935 41 K CB 0.181 32.702 32.500 0.034 0.000 1.087 41 K HN 0.650 nan 8.250 nan 0.000 0.524 42 L N 1.866 123.128 121.223 0.064 0.000 2.715 42 L HA 0.184 4.524 4.340 -0.000 0.000 0.238 42 L C -0.158 176.768 176.870 0.093 0.000 1.212 42 L CA -0.170 54.723 54.840 0.088 0.000 1.017 42 L CB -0.355 41.755 42.059 0.084 0.000 1.269 42 L HN -0.020 nan 8.230 nan 0.000 0.452 43 T N 0.930 115.532 114.554 0.080 0.000 2.905 43 T HA 0.158 4.507 4.350 -0.000 0.000 0.299 43 T C 1.278 176.028 174.700 0.084 0.000 1.024 43 T CA 1.181 63.328 62.100 0.078 0.000 1.151 43 T CB 0.747 69.652 68.868 0.061 0.000 0.987 43 T HN 0.713 nan 8.240 nan 0.000 0.535 44 G N 2.801 111.653 108.800 0.087 0.000 2.155 44 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 44 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 44 G C 0.109 175.067 174.900 0.096 0.000 0.983 44 G CA -0.085 45.065 45.100 0.082 0.000 0.676 44 G HN 0.580 nan 8.290 nan 0.000 0.528 45 K N 0.748 121.220 120.400 0.119 0.000 2.156 45 K HA 0.393 4.713 4.320 -0.000 0.000 0.271 45 K C -0.086 176.614 176.600 0.166 0.000 0.995 45 K CA -0.622 55.750 56.287 0.141 0.000 0.890 45 K CB 0.938 33.536 32.500 0.163 0.000 1.073 45 K HN 0.242 nan 8.250 nan 0.000 0.454 46 N N 2.811 121.618 118.700 0.178 0.000 2.400 46 N HA 0.445 5.185 4.740 -0.000 0.000 0.288 46 N C -0.390 175.369 175.510 0.415 0.000 1.024 46 N CA -0.465 52.734 53.050 0.248 0.000 0.894 46 N CB 1.634 40.194 38.487 0.123 0.000 1.173 46 N HN 0.370 nan 8.380 nan 0.000 0.487 47 I N 1.158 121.981 120.570 0.421 0.000 2.436 47 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 47 I C 0.085 176.234 176.117 0.054 0.000 1.010 47 I CA -0.891 60.597 61.300 0.312 0.000 1.098 47 I CB 1.841 40.035 38.000 0.323 0.000 1.266 47 I HN 0.411 nan 8.210 nan 0.000 0.434 48 A N 7.435 129.991 122.820 -0.441 0.000 2.316 48 A HA 0.797 5.117 4.320 -0.000 0.000 0.284 48 A C -0.528 176.912 177.584 -0.239 0.000 1.115 48 A CA -0.329 51.315 52.037 -0.656 0.000 0.812 48 A CB 0.477 18.813 19.000 -1.106 0.000 1.064 48 A HN 0.731 nan 8.150 nan 0.000 0.489 49 L N 3.646 124.811 121.223 -0.096 0.000 2.401 49 L HA 0.345 4.685 4.340 -0.000 0.000 0.263 49 L C -0.831 176.075 176.870 0.060 0.000 1.004 49 L CA -0.115 54.741 54.840 0.027 0.000 0.881 49 L CB 0.840 43.081 42.059 0.304 0.000 1.219 49 L HN 0.595 nan 8.230 nan 0.000 0.441 50 I N 2.785 123.289 120.570 -0.109 0.000 2.436 50 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 50 I C -0.565 175.374 176.117 -0.297 0.000 1.083 50 I CA 0.305 61.544 61.300 -0.102 0.000 1.372 50 I CB 0.328 38.336 38.000 0.013 0.000 1.408 50 I HN 0.341 nan 8.210 nan 0.000 0.516 51 F N 5.416 125.276 119.950 -0.151 0.000 2.427 51 F HA 0.302 4.828 4.527 -0.000 0.000 0.348 51 F C 1.181 176.901 175.800 -0.133 0.000 1.125 51 F CA -0.380 57.541 58.000 -0.131 0.000 0.989 51 F CB 1.358 40.404 39.000 0.076 0.000 1.165 51 F HN 0.481 nan 8.300 nan 0.000 0.442 52 E N 1.936 122.065 120.200 -0.120 0.000 2.431 52 E HA 0.086 4.435 4.350 -0.000 0.000 0.200 52 E C 0.085 176.685 176.600 0.000 0.000 0.995 52 E CA 0.338 56.744 56.400 0.010 0.000 0.915 52 E CB 0.639 30.395 29.700 0.094 0.000 0.930 52 E HN 0.507 nan 8.360 nan 0.000 0.496 53 K N 0.979 121.321 120.400 -0.097 0.000 2.238 53 K HA 0.211 4.530 4.320 -0.000 0.000 0.239 53 K C -0.472 176.181 176.600 0.088 0.000 0.987 53 K CA -0.852 55.388 56.287 -0.078 0.000 0.857 53 K CB 1.324 33.682 32.500 -0.237 0.000 1.154 53 K HN -0.135 nan 8.250 nan 0.000 0.439 54 D N 0.549 120.992 120.400 0.071 0.000 2.363 54 D HA 0.107 4.747 4.640 -0.000 0.000 0.240 54 D C -0.315 176.040 176.300 0.092 0.000 1.236 54 D CA 0.523 54.572 54.000 0.083 0.000 0.927 54 D CB 1.276 42.108 40.800 0.055 0.000 1.150 54 D HN 0.281 nan 8.370 nan 0.000 0.458 55 S N -1.362 114.351 115.700 0.021 0.000 2.579 55 S HA 0.277 4.747 4.470 -0.000 0.000 0.290 55 S C -0.037 174.515 174.600 -0.081 0.000 1.123 55 S CA -0.573 57.634 58.200 0.011 0.000 0.894 55 S CB 1.298 64.562 63.200 0.107 0.000 1.095 55 S HN 0.338 nan 8.310 nan 0.000 0.450 56 T N 3.994 118.530 114.554 -0.031 0.000 3.234 56 T HA 0.199 4.549 4.350 -0.000 0.000 0.235 56 T C 1.803 176.486 174.700 -0.028 0.000 0.971 56 T CA 0.221 62.290 62.100 -0.052 0.000 1.292 56 T CB -0.301 68.557 68.868 -0.016 0.000 0.994 56 T HN 0.570 nan 8.240 nan 0.000 0.412 57 R N 1.143 121.657 120.500 0.024 0.000 2.103 57 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 57 R C 2.708 179.049 176.300 0.068 0.000 1.132 57 R CA 2.159 58.282 56.100 0.039 0.000 0.925 57 R CB -1.031 29.305 30.300 0.060 0.000 0.842 57 R HN 0.285 nan 8.270 nan 0.000 0.430 58 T N 0.746 115.395 114.554 0.157 0.000 2.665 58 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 58 T C 1.756 176.682 174.700 0.377 0.000 1.035 58 T CA 1.966 64.245 62.100 0.298 0.000 1.151 58 T CB -0.302 68.823 68.868 0.428 0.000 0.862 58 T HN 0.270 nan 8.240 nan 0.000 0.438 59 R N 0.879 121.475 120.500 0.160 0.000 2.070 59 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 59 R C 2.502 178.787 176.300 -0.024 0.000 1.138 59 R CA 2.008 58.060 56.100 -0.080 0.000 0.936 59 R CB -1.305 28.596 30.300 -0.664 0.000 0.839 59 R HN 0.392 nan 8.270 nan 0.000 0.429 60 C N 0.346 119.601 119.300 -0.075 0.000 2.413 60 C HA -0.054 4.405 4.460 -0.000 0.000 0.276 60 C C 2.860 177.815 174.990 -0.058 0.000 1.248 60 C CA 1.346 60.322 59.018 -0.070 0.000 1.742 60 C CB -1.070 26.633 27.740 -0.062 0.000 2.017 60 C HN 0.658 nan 8.230 nan 0.000 0.481 61 S N 0.349 116.020 115.700 -0.050 0.000 2.359 61 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 61 S C 1.487 175.965 174.600 -0.202 0.000 1.035 61 S CA 1.661 59.774 58.200 -0.144 0.000 1.018 61 S CB -0.496 62.606 63.200 -0.163 0.000 0.876 61 S HN 0.571 nan 8.310 nan 0.000 0.448 62 F N 1.896 121.798 119.950 -0.080 0.000 2.171 62 F HA -0.067 4.460 4.527 -0.000 0.000 0.300 62 F C 2.514 178.201 175.800 -0.188 0.000 1.090 62 F CA 1.052 58.996 58.000 -0.094 0.000 1.293 62 F CB -0.270 38.754 39.000 0.038 0.000 1.013 62 F HN 0.237 nan 8.300 nan 0.000 0.486 63 E N -0.521 119.645 120.200 -0.057 0.000 2.015 63 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 63 E C 2.442 178.703 176.600 -0.564 0.000 0.991 63 E CA 1.523 57.696 56.400 -0.378 0.000 0.802 63 E CB -0.886 28.665 29.700 -0.249 0.000 0.759 63 E HN 0.296 nan 8.360 nan 0.000 0.447 64 V N 1.356 121.136 119.914 -0.223 0.000 2.358 64 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 64 V C 2.235 178.263 176.094 -0.111 0.000 1.047 64 V CA 2.096 64.352 62.300 -0.073 0.000 1.035 64 V CB -0.383 31.424 31.823 -0.027 0.000 0.658 64 V HN 0.280 nan 8.190 nan 0.000 0.452 65 A N -0.029 122.681 122.820 -0.183 0.000 1.940 65 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 65 A C 2.437 179.939 177.584 -0.137 0.000 1.176 65 A CA 2.343 54.269 52.037 -0.184 0.000 0.631 65 A CB -1.022 17.800 19.000 -0.297 0.000 0.814 65 A HN 0.907 nan 8.150 nan 0.000 0.446 66 A N -1.342 121.378 122.820 -0.167 0.000 1.898 66 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 66 A C 2.059 179.647 177.584 0.007 0.000 1.181 66 A CA 1.459 53.438 52.037 -0.095 0.000 0.620 66 A CB -0.761 18.162 19.000 -0.128 0.000 0.819 66 A HN 0.527 nan 8.150 nan 0.000 0.442 67 Y N 1.022 121.340 120.300 0.029 0.000 2.274 67 Y HA -0.158 4.392 4.550 -0.000 0.000 0.290 67 Y C 2.123 178.030 175.900 0.013 0.000 1.145 67 Y CA 0.860 58.976 58.100 0.026 0.000 1.203 67 Y CB -0.722 37.748 38.460 0.018 0.000 0.984 67 Y HN 0.342 nan 8.280 nan 0.000 0.533 68 D N -0.581 119.904 120.400 0.142 0.000 2.117 68 D HA -0.139 4.500 4.640 -0.000 0.000 0.198 68 D C 1.756 178.091 176.300 0.058 0.000 0.982 68 D CA 1.080 55.126 54.000 0.077 0.000 0.828 68 D CB -0.286 40.533 40.800 0.032 0.000 0.967 68 D HN 0.233 nan 8.370 nan 0.000 0.464 69 Q N -0.382 119.445 119.800 0.045 0.000 2.466 69 Q HA 0.207 4.546 4.340 -0.000 0.000 0.210 69 Q C 0.871 176.911 176.000 0.067 0.000 0.961 69 Q CA 0.557 56.383 55.803 0.038 0.000 0.953 69 Q CB -0.125 28.619 28.738 0.010 0.000 1.011 69 Q HN 0.321 nan 8.270 nan 0.000 0.516 70 G N -1.392 107.466 108.800 0.095 0.000 2.143 70 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 70 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 70 G C 0.138 175.115 174.900 0.128 0.000 0.991 70 G CA 0.198 45.360 45.100 0.104 0.000 0.689 70 G HN 0.632 nan 8.290 nan 0.000 0.522 71 A N -0.841 122.068 122.820 0.148 0.000 2.282 71 A HA 0.950 5.270 4.320 -0.000 0.000 0.319 71 A C 0.421 178.143 177.584 0.230 0.000 1.121 71 A CA -0.301 51.834 52.037 0.164 0.000 0.836 71 A CB 0.900 19.986 19.000 0.144 0.000 1.146 71 A HN 0.434 nan 8.150 nan 0.000 0.494 72 R N -0.859 119.778 120.500 0.229 0.000 2.828 72 R HA 0.728 5.068 4.340 -0.000 0.000 0.264 72 R C -1.043 175.414 176.300 0.263 0.000 1.022 72 R CA -0.446 55.830 56.100 0.294 0.000 1.021 72 R CB 1.810 32.254 30.300 0.240 0.000 1.163 72 R HN 0.445 nan 8.270 nan 0.000 0.494 73 V N 0.251 120.336 119.914 0.285 0.000 2.823 73 V HA 0.547 4.667 4.120 -0.000 0.000 0.312 73 V C -0.836 175.409 176.094 0.251 0.000 1.072 73 V CA -0.549 61.884 62.300 0.222 0.000 0.937 73 V CB 2.626 34.498 31.823 0.082 0.000 1.013 73 V HN 0.768 nan 8.190 nan 0.000 0.430 74 T N 3.699 118.384 114.554 0.218 0.000 2.864 74 T HA 0.341 4.691 4.350 -0.000 0.000 0.299 74 T C -1.221 173.583 174.700 0.173 0.000 1.011 74 T CA -0.179 62.044 62.100 0.205 0.000 0.975 74 T CB 0.494 69.507 68.868 0.243 0.000 0.962 74 T HN 0.512 nan 8.240 nan 0.000 0.448 75 Y N 5.612 125.957 120.300 0.075 0.000 2.425 75 Y HA 0.441 4.991 4.550 -0.000 0.000 0.347 75 Y C -0.838 175.103 175.900 0.068 0.000 0.976 75 Y CA -1.618 56.523 58.100 0.068 0.000 1.190 75 Y CB 0.320 38.801 38.460 0.034 0.000 1.136 75 Y HN 0.348 nan 8.280 nan 0.000 0.517 76 L N 7.956 128.997 121.223 -0.304 0.000 2.352 76 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 76 L C 1.012 177.577 176.870 -0.509 0.000 1.109 76 L CA -0.294 54.351 54.840 -0.325 0.000 0.952 76 L CB -0.218 41.756 42.059 -0.141 0.000 1.314 76 L HN 0.887 nan 8.230 nan 0.000 0.427 77 G N 3.915 112.172 108.800 -0.905 0.000 2.683 77 G HA2 0.305 4.265 3.960 -0.000 0.000 0.260 77 G HA3 0.305 4.265 3.960 -0.000 0.000 0.260 77 G C -2.239 172.561 174.900 -0.166 0.000 1.238 77 G CA -0.684 44.013 45.100 -0.671 0.000 0.934 77 G HN 0.435 nan 8.290 nan 0.000 0.534 78 P HA 0.119 nan 4.420 nan 0.000 0.264 78 P C -0.344 176.976 177.300 0.033 0.000 1.229 78 P CA 0.303 63.433 63.100 0.050 0.000 0.780 78 P CB 0.363 32.122 31.700 0.097 0.000 0.808 79 S N 2.585 118.303 115.700 0.030 0.000 3.459 79 S HA -0.045 4.425 4.470 -0.000 0.000 0.622 79 S C 0.990 175.594 174.600 0.006 0.000 0.790 79 S CA 0.881 59.096 58.200 0.025 0.000 1.329 79 S CB -1.446 61.778 63.200 0.040 0.000 1.315 79 S HN 0.936 nan 8.310 nan 0.000 0.683 80 G N 1.658 110.455 108.800 -0.005 0.000 4.187 80 G HA2 0.269 4.229 3.960 -0.000 0.000 0.174 80 G HA3 0.269 4.229 3.960 -0.000 0.000 0.174 80 G C -0.005 174.890 174.900 -0.008 0.000 0.947 80 G CA 0.483 45.576 45.100 -0.011 0.000 0.940 80 G HN 0.833 nan 8.290 nan 0.000 0.410 81 S N 0.451 116.142 115.700 -0.015 0.000 2.718 81 S HA 0.440 4.910 4.470 -0.000 0.000 0.292 81 S C 0.812 175.412 174.600 -0.002 0.000 1.125 81 S CA -0.577 57.618 58.200 -0.009 0.000 1.013 81 S CB 1.277 64.466 63.200 -0.018 0.000 1.192 81 S HN 0.131 nan 8.310 nan 0.000 0.535 82 Q N -0.045 119.751 119.800 -0.007 0.000 2.389 82 Q HA 0.074 4.413 4.340 -0.000 0.000 0.204 82 Q C 1.768 177.752 176.000 -0.027 0.000 0.944 82 Q CA 0.305 56.099 55.803 -0.016 0.000 0.908 82 Q CB -0.512 28.210 28.738 -0.026 0.000 1.002 82 Q HN 0.612 nan 8.270 nan 0.000 0.493 83 I N 1.290 121.850 120.570 -0.016 0.000 2.567 83 I HA -0.114 4.056 4.170 -0.000 0.000 0.257 83 I C 1.911 178.078 176.117 0.082 0.000 1.184 83 I CA 1.198 62.495 61.300 -0.005 0.000 1.451 83 I CB -0.662 37.348 38.000 0.016 0.000 1.089 83 I HN 0.127 nan 8.210 nan 0.000 0.441 84 G N -0.222 108.633 108.800 0.091 0.000 2.547 84 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.221 84 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.221 84 G C 0.271 175.326 174.900 0.259 0.000 1.140 84 G CA 1.366 46.550 45.100 0.140 0.000 0.760 84 G HN 0.664 nan 8.290 nan 0.000 0.583 85 H N -2.153 116.920 119.070 0.005 0.000 6.223 85 H HA -0.023 4.533 4.556 -0.000 0.000 0.881 85 H C -0.001 175.320 175.328 -0.011 0.000 1.981 85 H CA 0.573 56.616 56.048 -0.008 0.000 1.408 85 H CB -0.511 29.242 29.762 -0.015 0.000 4.658 85 H HN 0.361 nan 8.280 nan 0.000 0.682 86 K N 2.476 122.852 120.400 -0.040 0.000 2.343 86 K HA 0.046 4.366 4.320 -0.000 0.000 0.168 86 K C -0.658 175.880 176.600 -0.103 0.000 1.857 86 K CA 0.234 56.497 56.287 -0.041 0.000 1.014 86 K CB 1.055 33.544 32.500 -0.019 0.000 1.735 86 K HN 0.519 nan 8.250 nan 0.000 0.527 87 E N 0.505 120.580 120.200 -0.208 0.000 2.343 87 E HA 0.311 4.661 4.350 -0.000 0.000 0.278 87 E C -1.376 175.025 176.600 -0.332 0.000 0.910 87 E CA -0.598 55.677 56.400 -0.208 0.000 0.757 87 E CB 2.092 31.705 29.700 -0.145 0.000 1.218 87 E HN 0.069 nan 8.360 nan 0.000 0.435 88 S N 3.553 119.112 115.700 -0.235 0.000 2.558 88 S HA 0.000 4.470 4.470 -0.000 0.000 0.288 88 S C 1.733 176.203 174.600 -0.216 0.000 1.318 88 S CA -0.417 57.649 58.200 -0.224 0.000 1.056 88 S CB 0.287 63.383 63.200 -0.174 0.000 0.853 88 S HN 0.514 nan 8.310 nan 0.000 0.505 89 I N 2.186 122.649 120.570 -0.177 0.000 2.361 89 I HA -0.126 4.044 4.170 -0.000 0.000 0.251 89 I C 1.979 178.006 176.117 -0.150 0.000 1.133 89 I CA 1.518 62.738 61.300 -0.133 0.000 1.413 89 I CB -1.230 36.715 38.000 -0.092 0.000 1.073 89 I HN 0.658 nan 8.210 nan 0.000 0.424 90 K N 1.345 121.622 120.400 -0.204 0.000 2.063 90 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 90 K C 1.691 178.127 176.600 -0.274 0.000 1.048 90 K CA 2.109 58.186 56.287 -0.350 0.000 0.928 90 K CB 0.009 32.207 32.500 -0.504 0.000 0.713 90 K HN 0.290 nan 8.250 nan 0.000 0.442 91 D N -0.183 120.094 120.400 -0.204 0.000 2.117 91 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 91 D C 1.838 178.079 176.300 -0.097 0.000 0.982 91 D CA 1.336 55.252 54.000 -0.142 0.000 0.828 91 D CB -0.544 40.182 40.800 -0.122 0.000 0.967 91 D HN 0.224 nan 8.370 nan 0.000 0.464 92 T N 0.901 115.394 114.554 -0.101 0.000 2.720 92 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 92 T C 1.983 176.656 174.700 -0.045 0.000 1.037 92 T CA 1.644 63.703 62.100 -0.069 0.000 1.144 92 T CB -0.312 68.509 68.868 -0.078 0.000 0.864 92 T HN 0.207 nan 8.240 nan 0.000 0.444 93 A N 1.882 124.668 122.820 -0.056 0.000 1.845 93 A HA -0.136 4.183 4.320 -0.000 0.000 0.215 93 A C 2.343 179.932 177.584 0.008 0.000 1.195 93 A CA 1.559 53.580 52.037 -0.026 0.000 0.616 93 A CB -0.594 18.407 19.000 0.001 0.000 0.832 93 A HN 0.426 nan 8.150 nan 0.000 0.443 94 R N -0.751 119.753 120.500 0.006 0.000 2.159 94 R HA -0.083 4.256 4.340 -0.000 0.000 0.237 94 R C 1.943 178.256 176.300 0.022 0.000 1.131 94 R CA 1.284 57.399 56.100 0.025 0.000 0.982 94 R CB -0.488 29.814 30.300 0.003 0.000 0.868 94 R HN 0.430 nan 8.270 nan 0.000 0.453 95 V N 1.116 121.037 119.914 0.012 0.000 2.273 95 V HA -0.175 3.944 4.120 -0.000 0.000 0.242 95 V C 2.248 178.383 176.094 0.069 0.000 1.035 95 V CA 1.461 63.779 62.300 0.029 0.000 1.013 95 V CB -0.322 31.510 31.823 0.016 0.000 0.652 95 V HN 0.251 nan 8.190 nan 0.000 0.452 96 L N 0.557 121.831 121.223 0.085 0.000 2.127 96 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 96 L C 2.580 179.567 176.870 0.196 0.000 1.089 96 L CA 1.672 56.620 54.840 0.181 0.000 0.757 96 L CB -1.161 40.944 42.059 0.077 0.000 0.899 96 L HN 0.508 nan 8.230 nan 0.000 0.434 97 G N -0.322 108.536 108.800 0.096 0.000 2.448 97 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 97 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 97 G C 1.692 176.635 174.900 0.071 0.000 1.127 97 G CA 0.172 45.317 45.100 0.076 0.000 0.766 97 G HN 0.189 nan 8.290 nan 0.000 0.552 98 R N -0.413 120.123 120.500 0.061 0.000 2.189 98 R HA 0.214 4.554 4.340 -0.000 0.000 0.218 98 R C 2.226 178.529 176.300 0.005 0.000 1.074 98 R CA 0.618 56.739 56.100 0.034 0.000 0.991 98 R CB -0.315 30.001 30.300 0.026 0.000 0.883 98 R HN 0.453 nan 8.270 nan 0.000 0.457 99 M N -1.646 117.953 119.600 -0.002 0.000 2.730 99 M HA 0.128 4.608 4.480 -0.000 0.000 0.258 99 M C -0.022 176.093 176.300 -0.308 0.000 1.279 99 M CA 0.588 55.781 55.300 -0.179 0.000 1.183 99 M CB 0.271 32.699 32.600 -0.286 0.000 1.291 99 M HN -0.156 nan 8.290 nan 0.000 0.518 100 Y N 0.563 120.874 120.300 0.018 0.000 2.458 100 Y HA 0.156 4.706 4.550 -0.000 0.000 0.322 100 Y C 1.019 176.927 175.900 0.013 0.000 1.259 100 Y CA -0.690 57.423 58.100 0.023 0.000 1.302 100 Y CB 0.549 39.016 38.460 0.011 0.000 1.314 100 Y HN 0.003 nan 8.280 nan 0.000 0.509 101 D N -0.099 120.426 120.400 0.208 0.000 2.366 101 D HA 0.210 4.850 4.640 -0.000 0.000 0.205 101 D C 0.381 176.706 176.300 0.042 0.000 1.022 101 D CA 0.605 54.678 54.000 0.121 0.000 0.868 101 D CB 0.838 41.728 40.800 0.151 0.000 0.953 101 D HN 0.675 nan 8.370 nan 0.000 0.514 102 G N 0.290 109.107 108.800 0.029 0.000 2.673 102 G HA2 0.579 4.539 3.960 -0.000 0.000 0.292 102 G HA3 0.579 4.539 3.960 -0.000 0.000 0.292 102 G C -1.611 173.087 174.900 -0.336 0.000 1.450 102 G CA -0.602 44.325 45.100 -0.289 0.000 0.837 102 G HN -0.015 nan 8.290 nan 0.000 0.505 103 I N 0.822 120.998 120.570 -0.656 0.000 2.569 103 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 103 I C -0.436 175.451 176.117 -0.383 0.000 1.088 103 I CA -0.789 60.269 61.300 -0.404 0.000 1.047 103 I CB 2.473 40.295 38.000 -0.296 0.000 1.237 103 I HN 0.358 nan 8.210 nan 0.000 0.421 104 Q N 4.992 124.678 119.800 -0.191 0.000 2.235 104 Q HA 0.377 4.717 4.340 -0.000 0.000 0.256 104 Q C -2.046 173.836 176.000 -0.196 0.000 0.951 104 Q CA -0.545 55.143 55.803 -0.192 0.000 0.890 104 Q CB 2.559 30.950 28.738 -0.579 0.000 1.279 104 Q HN 0.606 nan 8.270 nan 0.000 0.444 105 Y N 2.376 122.500 120.300 -0.293 0.000 2.354 105 Y HA 0.444 4.994 4.550 -0.000 0.000 0.330 105 Y C -1.334 174.362 175.900 -0.340 0.000 1.011 105 Y CA -0.833 57.085 58.100 -0.304 0.000 1.099 105 Y CB 1.388 39.742 38.460 -0.177 0.000 1.179 105 Y HN 0.658 nan 8.280 nan 0.000 0.442 106 R N 3.966 123.711 120.500 -1.259 0.000 2.445 106 R HA 0.840 5.180 4.340 -0.000 0.000 0.308 106 R C -0.526 175.056 176.300 -1.196 0.000 0.961 106 R CA 0.094 55.609 56.100 -0.976 0.000 0.862 106 R CB 1.358 31.132 30.300 -0.876 0.000 1.144 106 R HN 0.949 nan 8.270 nan 0.000 0.447 107 G N 2.001 110.358 108.800 -0.738 0.000 2.450 107 G HA2 0.146 4.106 3.960 -0.000 0.000 0.273 107 G HA3 0.146 4.106 3.960 -0.000 0.000 0.273 107 G C -1.837 172.939 174.900 -0.208 0.000 1.221 107 G CA -0.627 44.201 45.100 -0.454 0.000 0.900 107 G HN 0.354 nan 8.290 nan 0.000 0.483 108 Y N 1.424 121.792 120.300 0.112 0.000 2.593 108 Y HA 0.559 5.108 4.550 -0.000 0.000 0.331 108 Y C 0.799 176.746 175.900 0.079 0.000 0.986 108 Y CA -0.030 58.109 58.100 0.066 0.000 1.262 108 Y CB 1.158 39.637 38.460 0.031 0.000 1.098 108 Y HN 1.492 nan 8.280 nan 0.000 0.506 109 G N 2.516 111.421 108.800 0.176 0.000 3.190 109 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.686 109 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.686 109 G C 0.272 175.240 174.900 0.113 0.000 1.033 109 G CA -0.850 44.321 45.100 0.117 0.000 0.797 109 G HN 0.462 nan 8.290 nan 0.000 0.567 110 Q N 1.022 120.878 119.800 0.093 0.000 2.234 110 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 110 Q C 2.473 178.497 176.000 0.040 0.000 0.980 110 Q CA 2.358 58.221 55.803 0.100 0.000 0.869 110 Q CB 0.046 28.876 28.738 0.154 0.000 0.912 110 Q HN 0.937 nan 8.270 nan 0.000 0.436 111 E N 0.538 120.754 120.200 0.026 0.000 2.070 111 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 111 E C 2.010 178.584 176.600 -0.043 0.000 1.004 111 E CA 1.254 57.653 56.400 -0.002 0.000 0.805 111 E CB -0.267 29.435 29.700 0.004 0.000 0.744 111 E HN 0.238 nan 8.360 nan 0.000 0.451 112 I N 0.880 121.414 120.570 -0.060 0.000 2.091 112 I HA -0.231 3.939 4.170 -0.000 0.000 0.239 112 I C 2.487 178.407 176.117 -0.327 0.000 1.061 112 I CA 1.150 62.343 61.300 -0.177 0.000 1.317 112 I CB -1.285 36.603 38.000 -0.185 0.000 1.031 112 I HN 0.103 nan 8.210 nan 0.000 0.401 113 V N 0.827 120.544 119.914 -0.329 0.000 2.626 113 V HA -0.222 3.898 4.120 -0.000 0.000 0.252 113 V C 2.415 178.382 176.094 -0.213 0.000 1.067 113 V CA 1.692 63.796 62.300 -0.327 0.000 1.081 113 V CB -0.342 31.438 31.823 -0.072 0.000 0.686 113 V HN 0.425 nan 8.190 nan 0.000 0.468 114 E N -0.687 119.430 120.200 -0.139 0.000 2.072 114 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 114 E C 2.214 178.739 176.600 -0.124 0.000 0.982 114 E CA 1.678 58.001 56.400 -0.128 0.000 0.803 114 E CB -0.241 29.416 29.700 -0.072 0.000 0.755 114 E HN 0.564 nan 8.360 nan 0.000 0.453 115 T N 1.638 116.146 114.554 -0.077 0.000 2.788 115 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 115 T C 1.816 176.533 174.700 0.029 0.000 1.044 115 T CA 0.666 62.780 62.100 0.024 0.000 1.139 115 T CB -0.177 68.707 68.868 0.026 0.000 0.867 115 T HN 0.016 nan 8.240 nan 0.000 0.454 116 L N 1.230 122.381 121.223 -0.119 0.000 2.083 116 L HA 0.065 4.405 4.340 -0.000 0.000 0.209 116 L C 2.505 179.275 176.870 -0.166 0.000 1.083 116 L CA 1.694 56.443 54.840 -0.151 0.000 0.752 116 L CB -0.775 41.109 42.059 -0.290 0.000 0.899 116 L HN 0.220 nan 8.230 nan 0.000 0.433 117 A N -1.269 121.385 122.820 -0.278 0.000 1.970 117 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 117 A C 2.136 179.546 177.584 -0.291 0.000 1.170 117 A CA 1.270 53.015 52.037 -0.488 0.000 0.645 117 A CB -0.444 18.033 19.000 -0.872 0.000 0.816 117 A HN 0.559 nan 8.150 nan 0.000 0.447 118 E N -1.273 118.791 120.200 -0.226 0.000 2.051 118 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 118 E C 1.534 177.920 176.600 -0.356 0.000 0.991 118 E CA 1.569 57.780 56.400 -0.315 0.000 0.799 118 E CB -0.250 29.123 29.700 -0.546 0.000 0.748 118 E HN 0.820 nan 8.360 nan 0.000 0.449 119 Y N -0.302 119.959 120.300 -0.066 0.000 2.490 119 Y HA 0.147 4.697 4.550 -0.000 0.000 0.285 119 Y C 2.126 178.002 175.900 -0.040 0.000 1.117 119 Y CA 0.502 58.574 58.100 -0.048 0.000 1.262 119 Y CB -0.043 38.382 38.460 -0.058 0.000 1.043 119 Y HN 0.027 nan 8.280 nan 0.000 0.553 120 A N 0.047 122.908 122.820 0.068 0.000 1.969 120 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 120 A C 1.510 179.115 177.584 0.035 0.000 1.169 120 A CA 1.004 53.059 52.037 0.031 0.000 0.635 120 A CB -0.278 18.702 19.000 -0.033 0.000 0.810 120 A HN 0.390 nan 8.150 nan 0.000 0.445 121 R N -2.075 118.451 120.500 0.043 0.000 3.953 121 R HA -0.163 4.177 4.340 -0.000 0.000 0.340 121 R C -0.296 176.020 176.300 0.027 0.000 1.195 121 R CA 1.032 57.163 56.100 0.051 0.000 0.929 121 R CB -2.575 27.758 30.300 0.055 0.000 1.402 121 R HN 0.958 nan 8.270 nan 0.000 0.540 122 V N -4.197 115.699 119.914 -0.030 0.000 3.130 122 V HA 0.689 4.808 4.120 -0.000 0.000 0.310 122 V C -2.587 173.376 176.094 -0.218 0.000 1.158 122 V CA -2.632 59.562 62.300 -0.177 0.000 1.029 122 V CB 2.259 34.003 31.823 -0.132 0.000 1.057 122 V HN -0.205 nan 8.190 nan 0.000 0.436 123 P HA 0.245 nan 4.420 nan 0.000 0.264 123 P C -0.750 176.204 177.300 -0.578 0.000 1.193 123 P CA 0.295 63.184 63.100 -0.352 0.000 0.763 123 P CB 0.613 32.135 31.700 -0.296 0.000 0.810 124 V N 5.001 124.805 119.914 -0.184 0.000 2.448 124 V HA 0.401 4.521 4.120 -0.000 0.000 0.295 124 V C -0.443 175.498 176.094 -0.255 0.000 1.025 124 V CA -0.516 61.521 62.300 -0.438 0.000 0.859 124 V CB 1.281 32.902 31.823 -0.337 0.000 0.988 124 V HN 0.544 nan 8.190 nan 0.000 0.431 125 W N 2.333 123.728 121.300 0.158 0.000 2.573 125 W HA 0.429 5.088 4.660 -0.000 0.000 0.326 125 W C 0.054 176.689 176.519 0.193 0.000 1.049 125 W CA -1.363 56.135 57.345 0.254 0.000 1.220 125 W CB 1.241 30.876 29.460 0.292 0.000 1.373 125 W HN 0.530 nan 8.180 nan 0.000 0.507 126 N N 0.993 119.979 118.700 0.476 0.000 2.415 126 N HA 0.199 4.939 4.740 -0.000 0.000 0.246 126 N C 1.092 176.803 175.510 0.334 0.000 1.078 126 N CA 0.089 53.338 53.050 0.331 0.000 0.942 126 N CB 1.044 39.701 38.487 0.283 0.000 1.140 126 N HN 0.578 nan 8.380 nan 0.000 0.501 127 G N 2.619 111.517 108.800 0.163 0.000 2.598 127 G HA2 0.148 4.107 3.960 -0.000 0.000 0.215 127 G HA3 0.148 4.107 3.960 -0.000 0.000 0.215 127 G C 0.278 175.254 174.900 0.128 0.000 1.131 127 G CA 0.310 45.486 45.100 0.127 0.000 0.785 127 G HN 0.661 nan 8.290 nan 0.000 0.539 128 L N -1.692 119.570 121.223 0.065 0.000 5.602 128 L HA 0.174 4.514 4.340 -0.000 0.000 0.233 128 L C -1.026 175.790 176.870 -0.090 0.000 1.128 128 L CA -0.241 54.550 54.840 -0.081 0.000 0.716 128 L CB -0.020 41.795 42.059 -0.407 0.000 1.411 128 L HN 0.097 nan 8.230 nan 0.000 0.183 129 T N 1.639 116.186 114.554 -0.013 0.000 2.858 129 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 129 T C 0.630 175.302 174.700 -0.047 0.000 1.052 129 T CA -0.136 61.976 62.100 0.020 0.000 1.009 129 T CB 1.513 70.467 68.868 0.144 0.000 1.241 129 T HN 0.738 nan 8.240 nan 0.000 0.542 130 N N 0.576 119.258 118.700 -0.030 0.000 2.244 130 N HA -0.039 4.701 4.740 -0.000 0.000 0.183 130 N C 1.318 176.745 175.510 -0.137 0.000 1.016 130 N CA 1.299 54.310 53.050 -0.065 0.000 0.866 130 N CB -0.008 38.473 38.487 -0.010 0.000 0.980 130 N HN 0.537 nan 8.380 nan 0.000 0.430 131 E N -1.123 118.959 120.200 -0.197 0.000 2.162 131 E HA 0.206 4.556 4.350 -0.000 0.000 0.193 131 E C -0.124 176.003 176.600 -0.789 0.000 0.953 131 E CA 0.498 56.593 56.400 -0.508 0.000 0.849 131 E CB 0.157 29.476 29.700 -0.635 0.000 0.810 131 E HN 0.123 nan 8.360 nan 0.000 0.470 132 F N -1.171 118.785 119.950 0.011 0.000 2.639 132 F HA 0.510 5.037 4.527 -0.000 0.000 0.339 132 F C 0.091 175.958 175.800 0.110 0.000 1.071 132 F CA -0.944 57.075 58.000 0.031 0.000 0.994 132 F CB 1.412 40.420 39.000 0.014 0.000 1.341 132 F HN -0.116 nan 8.300 nan 0.000 0.498 133 H N 1.424 120.627 119.070 0.222 0.000 3.225 133 H HA 0.250 4.806 4.556 -0.000 0.000 0.205 133 H C -2.407 173.009 175.328 0.148 0.000 1.314 133 H CA -2.185 53.947 56.048 0.141 0.000 1.336 133 H CB 0.550 30.354 29.762 0.070 0.000 2.276 133 H HN 0.160 nan 8.280 nan 0.000 0.535 134 P HA -0.145 nan 4.420 nan 0.000 0.217 134 P C 1.657 179.095 177.300 0.230 0.000 1.150 134 P CA 1.137 64.310 63.100 0.120 0.000 0.832 134 P CB 0.422 32.058 31.700 -0.107 0.000 0.787 135 T N -0.523 114.217 114.554 0.309 0.000 2.759 135 T HA -0.203 4.146 4.350 -0.000 0.000 0.269 135 T C 2.042 176.693 174.700 -0.083 0.000 1.042 135 T CA 1.908 64.103 62.100 0.159 0.000 1.140 135 T CB -0.538 68.460 68.868 0.215 0.000 0.864 135 T HN 0.080 nan 8.240 nan 0.000 0.455 136 Q N 0.361 119.965 119.800 -0.326 0.000 2.030 136 Q HA -0.036 4.303 4.340 -0.000 0.000 0.204 136 Q C 2.140 178.042 176.000 -0.163 0.000 0.986 136 Q CA 1.494 57.082 55.803 -0.359 0.000 0.843 136 Q CB -0.684 27.629 28.738 -0.708 0.000 0.904 136 Q HN 0.352 nan 8.270 nan 0.000 0.420 137 L N 0.153 121.294 121.223 -0.137 0.000 2.127 137 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 137 L C 2.307 179.126 176.870 -0.084 0.000 1.089 137 L CA 1.411 56.194 54.840 -0.094 0.000 0.757 137 L CB -1.183 40.820 42.059 -0.093 0.000 0.899 137 L HN 0.401 nan 8.230 nan 0.000 0.434 138 L N -0.581 120.608 121.223 -0.056 0.000 1.989 138 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 138 L C 2.795 179.614 176.870 -0.084 0.000 1.071 138 L CA 1.486 56.283 54.840 -0.071 0.000 0.749 138 L CB -0.627 41.375 42.059 -0.094 0.000 0.890 138 L HN 0.249 nan 8.230 nan 0.000 0.431 139 A N -0.093 122.673 122.820 -0.091 0.000 1.883 139 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 139 A C 1.921 179.464 177.584 -0.068 0.000 1.186 139 A CA 2.080 54.071 52.037 -0.076 0.000 0.624 139 A CB -0.643 18.308 19.000 -0.082 0.000 0.822 139 A HN 0.432 nan 8.150 nan 0.000 0.444 140 D N -0.306 120.052 120.400 -0.070 0.000 2.149 140 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 140 D C 1.807 178.046 176.300 -0.102 0.000 0.990 140 D CA 1.026 54.979 54.000 -0.079 0.000 0.839 140 D CB -0.373 40.442 40.800 0.025 0.000 0.948 140 D HN 0.274 nan 8.370 nan 0.000 0.460 141 L N 0.553 121.716 121.223 -0.099 0.000 2.017 141 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 141 L C 2.383 179.315 176.870 0.104 0.000 1.073 141 L CA 1.044 55.823 54.840 -0.102 0.000 0.745 141 L CB -0.890 41.016 42.059 -0.256 0.000 0.894 141 L HN 0.050 nan 8.230 nan 0.000 0.432 142 L N -1.280 119.977 121.223 0.057 0.000 2.046 142 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 142 L C 2.340 179.248 176.870 0.063 0.000 1.077 142 L CA 2.095 56.986 54.840 0.084 0.000 0.747 142 L CB -0.916 41.157 42.059 0.024 0.000 0.896 142 L HN 0.280 nan 8.230 nan 0.000 0.432 143 T N -0.531 114.025 114.554 0.005 0.000 2.788 143 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 143 T C 1.914 176.611 174.700 -0.006 0.000 1.044 143 T CA 1.943 64.042 62.100 -0.001 0.000 1.139 143 T CB -0.236 68.566 68.868 -0.109 0.000 0.867 143 T HN 0.316 nan 8.240 nan 0.000 0.454 144 M N 0.723 120.252 119.600 -0.119 0.000 2.175 144 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 144 M C 2.612 178.996 176.300 0.140 0.000 1.063 144 M CA 1.400 56.568 55.300 -0.220 0.000 1.119 144 M CB -0.344 32.060 32.600 -0.325 0.000 1.377 144 M HN 0.265 nan 8.290 nan 0.000 0.415 145 Q N 0.590 120.484 119.800 0.156 0.000 2.123 145 Q HA -0.169 4.171 4.340 -0.000 0.000 0.199 145 Q C 1.489 177.526 176.000 0.063 0.000 0.966 145 Q CA 1.284 57.121 55.803 0.056 0.000 0.845 145 Q CB 0.133 28.901 28.738 0.050 0.000 0.907 145 Q HN 0.541 nan 8.270 nan 0.000 0.439 146 E N -0.819 119.445 120.200 0.106 0.000 2.274 146 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 146 E C 1.503 178.130 176.600 0.045 0.000 0.996 146 E CA 0.546 56.986 56.400 0.067 0.000 0.840 146 E CB 0.101 29.849 29.700 0.080 0.000 0.772 146 E HN 0.512 nan 8.360 nan 0.000 0.491 147 H N -0.807 118.321 119.070 0.096 0.000 2.575 147 H HA 0.205 4.761 4.556 -0.000 0.000 0.267 147 H C 0.310 175.719 175.328 0.134 0.000 0.966 147 H CA 0.365 56.493 56.048 0.134 0.000 1.165 147 H CB 0.800 30.696 29.762 0.224 0.000 1.433 147 H HN 0.007 nan 8.280 nan 0.000 0.544 148 L N 2.471 123.824 121.223 0.217 0.000 2.488 148 L HA 0.300 4.639 4.340 -0.000 0.000 0.250 148 L C -2.628 174.263 176.870 0.035 0.000 1.280 148 L CA -1.720 53.191 54.840 0.118 0.000 0.929 148 L CB 1.881 44.035 42.059 0.159 0.000 1.200 148 L HN -0.090 nan 8.230 nan 0.000 0.495 149 P HA 0.214 nan 4.420 nan 0.000 0.274 149 P C 0.834 178.110 177.300 -0.040 0.000 1.237 149 P CA 0.256 63.336 63.100 -0.034 0.000 0.793 149 P CB 0.885 32.562 31.700 -0.037 0.000 0.977 150 G N 0.016 108.782 108.800 -0.056 0.000 2.168 150 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 150 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 150 G C -0.105 174.760 174.900 -0.058 0.000 0.997 150 G CA 0.040 45.109 45.100 -0.052 0.000 0.708 150 G HN 0.519 nan 8.290 nan 0.000 0.520 151 K N 0.204 120.553 120.400 -0.083 0.000 2.413 151 K HA 0.689 5.008 4.320 -0.000 0.000 0.257 151 K C 0.451 176.943 176.600 -0.179 0.000 0.946 151 K CA 0.027 56.263 56.287 -0.086 0.000 0.823 151 K CB 2.046 34.520 32.500 -0.043 0.000 1.109 151 K HN 0.480 nan 8.250 nan 0.000 0.427 152 A N 2.318 125.058 122.820 -0.134 0.000 2.366 152 A HA 0.254 4.573 4.320 -0.000 0.000 0.249 152 A C 0.691 178.185 177.584 -0.151 0.000 1.084 152 A CA -0.090 51.843 52.037 -0.174 0.000 0.794 152 A CB -0.028 18.945 19.000 -0.045 0.000 1.034 152 A HN 0.651 nan 8.150 nan 0.000 0.491 153 F N 0.966 120.944 119.950 0.046 0.000 2.216 153 F HA -0.201 4.325 4.527 -0.000 0.000 0.300 153 F C 2.436 178.268 175.800 0.054 0.000 1.085 153 F CA 1.846 59.879 58.000 0.053 0.000 1.326 153 F CB -0.400 38.624 39.000 0.039 0.000 1.027 153 F HN 0.792 nan 8.300 nan 0.000 0.497 154 N N 0.617 119.440 118.700 0.204 0.000 2.520 154 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 154 N C 0.912 176.480 175.510 0.097 0.000 1.068 154 N CA 1.045 54.174 53.050 0.131 0.000 0.911 154 N CB -0.486 38.057 38.487 0.094 0.000 0.961 154 N HN 0.440 nan 8.380 nan 0.000 0.446 155 E N -0.158 120.093 120.200 0.084 0.000 2.479 155 E HA 0.200 4.550 4.350 -0.000 0.000 0.193 155 E C 0.028 176.677 176.600 0.082 0.000 1.049 155 E CA 0.007 56.443 56.400 0.060 0.000 0.870 155 E CB 0.282 29.998 29.700 0.028 0.000 0.944 155 E HN 0.422 nan 8.360 nan 0.000 0.492 156 M N 0.489 120.171 119.600 0.137 0.000 2.404 156 M HA 0.243 4.723 4.480 -0.000 0.000 0.338 156 M C -0.428 175.979 176.300 0.178 0.000 1.150 156 M CA -0.187 55.224 55.300 0.185 0.000 1.016 156 M CB 2.181 34.970 32.600 0.315 0.000 1.672 156 M HN -0.275 nan 8.290 nan 0.000 0.448 157 T N 3.617 118.266 114.554 0.158 0.000 2.772 157 T HA 0.553 4.902 4.350 -0.000 0.000 0.288 157 T C -1.174 173.652 174.700 0.211 0.000 0.994 157 T CA -0.529 61.657 62.100 0.143 0.000 0.951 157 T CB 0.757 69.676 68.868 0.086 0.000 0.933 157 T HN 0.391 nan 8.240 nan 0.000 0.447 158 L N 5.721 127.076 121.223 0.220 0.000 2.313 158 L HA 0.721 5.060 4.340 -0.000 0.000 0.283 158 L C -0.918 176.075 176.870 0.206 0.000 1.013 158 L CA -0.546 54.455 54.840 0.269 0.000 0.816 158 L CB 1.281 43.483 42.059 0.238 0.000 1.236 158 L HN 0.391 nan 8.230 nan 0.000 0.419 159 V N 5.565 125.618 119.914 0.233 0.000 2.483 159 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 159 V C -1.171 175.083 176.094 0.268 0.000 1.035 159 V CA -0.543 61.882 62.300 0.208 0.000 0.896 159 V CB 1.460 33.389 31.823 0.177 0.000 0.986 159 V HN 0.693 nan 8.190 nan 0.000 0.447 160 Y N 4.517 124.877 120.300 0.100 0.000 2.447 160 Y HA 0.732 5.282 4.550 -0.000 0.000 0.325 160 Y C 0.247 176.219 175.900 0.119 0.000 0.976 160 Y CA -0.556 57.593 58.100 0.082 0.000 1.280 160 Y CB 0.823 39.254 38.460 -0.050 0.000 1.104 160 Y HN 0.784 nan 8.280 nan 0.000 0.486 161 A N 3.824 126.486 122.820 -0.264 0.000 2.249 161 A HA 0.860 5.180 4.320 -0.000 0.000 0.281 161 A C 0.849 178.194 177.584 -0.399 0.000 1.127 161 A CA 0.317 52.273 52.037 -0.134 0.000 0.833 161 A CB -0.437 18.631 19.000 0.115 0.000 1.140 161 A HN 1.804 nan 8.150 nan 0.000 0.502 162 G N -0.651 108.097 108.800 -0.087 0.000 2.587 162 G HA2 0.005 3.965 3.960 -0.000 0.000 0.212 162 G HA3 0.005 3.965 3.960 -0.000 0.000 0.212 162 G C -0.405 174.467 174.900 -0.047 0.000 1.327 162 G CA 0.249 45.341 45.100 -0.013 0.000 0.898 162 G HN 1.408 nan 8.290 nan 0.000 0.551 163 D N 1.110 121.570 120.400 0.099 0.000 2.367 163 D HA 0.538 5.178 4.640 -0.000 0.000 0.255 163 D C 1.331 177.781 176.300 0.251 0.000 1.300 163 D CA 1.060 55.123 54.000 0.105 0.000 0.959 163 D CB 0.388 41.254 40.800 0.110 0.000 1.064 163 D HN 1.118 nan 8.370 nan 0.000 0.509 164 A N 4.138 127.093 122.820 0.224 0.000 2.235 164 A HA -0.052 4.268 4.320 -0.000 0.000 0.208 164 A C 1.630 179.254 177.584 0.067 0.000 1.172 164 A CA 0.364 52.541 52.037 0.234 0.000 0.786 164 A CB -0.143 18.980 19.000 0.205 0.000 0.804 164 A HN 0.591 nan 8.150 nan 0.000 0.479 165 R N 0.400 120.926 120.500 0.043 0.000 2.468 165 R HA 0.129 4.469 4.340 -0.000 0.000 0.280 165 R C 0.255 176.521 176.300 -0.057 0.000 0.963 165 R CA -0.053 56.037 56.100 -0.016 0.000 1.083 165 R CB -0.722 29.576 30.300 -0.002 0.000 1.200 165 R HN 0.452 nan 8.270 nan 0.000 0.541 166 N N 0.911 119.585 118.700 -0.042 0.000 2.366 166 N HA -0.077 4.663 4.740 -0.000 0.000 0.277 166 N C 0.541 175.974 175.510 -0.129 0.000 1.275 166 N CA -0.065 52.945 53.050 -0.066 0.000 0.964 166 N CB 0.142 38.623 38.487 -0.011 0.000 1.167 166 N HN 0.229 nan 8.380 nan 0.000 0.568 167 N N -0.535 118.087 118.700 -0.129 0.000 2.205 167 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 167 N C 1.020 176.460 175.510 -0.116 0.000 1.015 167 N CA 1.165 54.120 53.050 -0.158 0.000 0.862 167 N CB -0.230 38.191 38.487 -0.111 0.000 0.986 167 N HN 0.390 nan 8.380 nan 0.000 0.429 168 M N 0.892 120.426 119.600 -0.110 0.000 2.200 168 M HA 0.048 4.528 4.480 -0.000 0.000 0.265 168 M C 2.421 178.453 176.300 -0.446 0.000 1.066 168 M CA 0.987 56.164 55.300 -0.205 0.000 1.127 168 M CB -1.516 30.978 32.600 -0.177 0.000 1.379 168 M HN 0.302 nan 8.290 nan 0.000 0.420 169 G N 0.651 109.185 108.800 -0.444 0.000 2.433 169 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 169 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 169 G C 1.473 176.193 174.900 -0.300 0.000 1.186 169 G CA 0.664 45.463 45.100 -0.501 0.000 0.779 169 G HN 0.374 nan 8.290 nan 0.000 0.543 170 N N 0.873 119.445 118.700 -0.212 0.000 2.104 170 N HA -0.092 4.648 4.740 -0.000 0.000 0.190 170 N C 2.498 178.020 175.510 0.021 0.000 1.024 170 N CA 1.350 54.322 53.050 -0.130 0.000 0.853 170 N CB -0.400 37.885 38.487 -0.338 0.000 1.008 170 N HN 0.200 nan 8.380 nan 0.000 0.424 171 S N 0.594 116.294 115.700 0.000 0.000 2.402 171 S HA 0.006 4.476 4.470 -0.000 0.000 0.229 171 S C 1.934 176.485 174.600 -0.082 0.000 1.021 171 S CA 0.659 58.893 58.200 0.057 0.000 0.974 171 S CB -0.027 63.190 63.200 0.030 0.000 0.800 171 S HN 0.246 nan 8.310 nan 0.000 0.484 172 M N 0.680 120.153 119.600 -0.212 0.000 2.080 172 M HA -0.070 4.410 4.480 -0.000 0.000 0.260 172 M C 1.977 178.194 176.300 -0.140 0.000 1.068 172 M CA 1.254 56.412 55.300 -0.237 0.000 1.109 172 M CB -1.472 30.916 32.600 -0.354 0.000 1.342 172 M HN 0.262 nan 8.290 nan 0.000 0.405 173 L N 0.442 121.600 121.223 -0.108 0.000 2.013 173 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 173 L C 2.388 179.232 176.870 -0.043 0.000 1.073 173 L CA 1.843 56.646 54.840 -0.063 0.000 0.753 173 L CB -0.908 41.130 42.059 -0.034 0.000 0.890 173 L HN 0.384 nan 8.230 nan 0.000 0.432 174 E N -1.051 119.136 120.200 -0.023 0.000 2.077 174 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 174 E C 2.226 178.787 176.600 -0.064 0.000 0.989 174 E CA 1.107 57.482 56.400 -0.042 0.000 0.800 174 E CB -0.246 29.419 29.700 -0.059 0.000 0.746 174 E HN 0.541 nan 8.360 nan 0.000 0.452 175 A N 1.739 124.509 122.820 -0.085 0.000 1.865 175 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 175 A C 2.442 179.957 177.584 -0.115 0.000 1.191 175 A CA 1.970 53.935 52.037 -0.120 0.000 0.623 175 A CB -0.773 18.136 19.000 -0.152 0.000 0.826 175 A HN 0.303 nan 8.150 nan 0.000 0.444 176 A N -0.244 122.523 122.820 -0.088 0.000 1.902 176 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 176 A C 2.491 180.052 177.584 -0.038 0.000 1.181 176 A CA 2.152 54.155 52.037 -0.057 0.000 0.623 176 A CB -1.076 17.899 19.000 -0.042 0.000 0.818 176 A HN 1.200 nan 8.150 nan 0.000 0.443 177 A N -1.330 121.467 122.820 -0.039 0.000 2.024 177 A HA -0.004 4.316 4.320 -0.000 0.000 0.220 177 A C 1.861 179.433 177.584 -0.019 0.000 1.164 177 A CA 1.729 53.750 52.037 -0.026 0.000 0.643 177 A CB -0.319 18.663 19.000 -0.030 0.000 0.806 177 A HN 0.421 nan 8.150 nan 0.000 0.451 178 L N -1.133 120.073 121.223 -0.030 0.000 2.590 178 L HA 0.088 4.428 4.340 -0.000 0.000 0.227 178 L C 2.129 178.990 176.870 -0.014 0.000 1.099 178 L CA 1.868 56.698 54.840 -0.016 0.000 0.872 178 L CB 0.285 42.333 42.059 -0.019 0.000 1.088 178 L HN 0.564 nan 8.230 nan 0.000 0.479 179 T N -6.294 108.240 114.554 -0.032 0.000 2.975 179 T HA 0.341 4.691 4.350 -0.000 0.000 0.261 179 T C 1.382 176.132 174.700 0.083 0.000 0.984 179 T CA 0.367 62.468 62.100 0.001 0.000 0.911 179 T CB 0.551 69.307 68.868 -0.187 0.000 1.127 179 T HN 0.167 nan 8.240 nan 0.000 0.514 180 G N 1.930 110.759 108.800 0.048 0.000 2.160 180 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.251 180 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.251 180 G C -0.028 174.921 174.900 0.082 0.000 1.008 180 G CA 0.188 45.325 45.100 0.062 0.000 0.724 180 G HN 0.658 nan 8.290 nan 0.000 0.514 181 L N 0.265 121.534 121.223 0.077 0.000 2.483 181 L HA 0.243 4.583 4.340 -0.000 0.000 0.276 181 L C 0.905 177.818 176.870 0.071 0.000 1.213 181 L CA -0.033 54.866 54.840 0.099 0.000 0.843 181 L CB 0.449 42.551 42.059 0.071 0.000 1.107 181 L HN 0.202 nan 8.230 nan 0.000 0.487 182 D N 3.438 123.889 120.400 0.086 0.000 2.517 182 D HA 0.154 4.794 4.640 -0.000 0.000 0.220 182 D C -0.252 176.086 176.300 0.063 0.000 1.158 182 D CA -0.092 53.946 54.000 0.063 0.000 0.992 182 D CB 0.064 40.904 40.800 0.067 0.000 1.058 182 D HN 0.246 nan 8.370 nan 0.000 0.516 183 L N 3.448 124.693 121.223 0.037 0.000 2.416 183 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 183 L C 0.503 177.387 176.870 0.024 0.000 1.161 183 L CA 0.058 54.915 54.840 0.028 0.000 0.845 183 L CB 0.429 42.481 42.059 -0.012 0.000 1.119 183 L HN 0.277 nan 8.230 nan 0.000 0.464 184 R N 4.534 125.065 120.500 0.051 0.000 2.502 184 R HA 0.384 4.724 4.340 -0.000 0.000 0.298 184 R C -1.510 174.834 176.300 0.073 0.000 1.018 184 R CA -0.914 55.212 56.100 0.044 0.000 0.899 184 R CB 1.744 32.085 30.300 0.069 0.000 1.181 184 R HN 0.325 nan 8.270 nan 0.000 0.444 185 L N 4.121 125.353 121.223 0.014 0.000 2.287 185 L HA 0.277 4.616 4.340 -0.000 0.000 0.280 185 L C -0.468 176.435 176.870 0.055 0.000 1.055 185 L CA -0.353 54.522 54.840 0.058 0.000 0.863 185 L CB 1.663 43.687 42.059 -0.058 0.000 1.245 185 L HN 0.359 nan 8.230 nan 0.000 0.432 186 V N 3.761 123.756 119.914 0.134 0.000 2.372 186 V HA 0.783 4.902 4.120 -0.000 0.000 0.261 186 V C 0.436 176.632 176.094 0.170 0.000 1.055 186 V CA -0.165 62.259 62.300 0.206 0.000 0.930 186 V CB 0.437 32.409 31.823 0.248 0.000 1.031 186 V HN 0.813 nan 8.190 nan 0.000 0.479 187 A N 7.657 130.567 122.820 0.149 0.000 2.606 187 A HA 0.918 5.237 4.320 -0.000 0.000 0.293 187 A C -3.087 174.407 177.584 -0.150 0.000 1.082 187 A CA -1.527 50.375 52.037 -0.225 0.000 0.685 187 A CB 2.078 21.129 19.000 0.085 0.000 1.284 187 A HN 0.497 nan 8.150 nan 0.000 0.408 188 P HA 0.052 nan 4.420 nan 0.000 0.269 188 P C 0.229 177.186 177.300 -0.571 0.000 1.215 188 P CA 0.236 63.138 63.100 -0.330 0.000 0.780 188 P CB 0.894 32.411 31.700 -0.305 0.000 0.898 189 Q N 2.292 121.551 119.800 -0.901 0.000 2.135 189 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 189 Q C 2.032 177.571 176.000 -0.769 0.000 0.981 189 Q CA 2.058 56.926 55.803 -1.558 0.000 0.856 189 Q CB -0.593 27.452 28.738 -1.155 0.000 0.902 189 Q HN 0.582 nan 8.270 nan 0.000 0.425 190 A N -0.558 121.997 122.820 -0.442 0.000 2.024 190 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 190 A C 1.840 179.321 177.584 -0.172 0.000 1.164 190 A CA 1.344 53.231 52.037 -0.250 0.000 0.643 190 A CB -0.412 18.471 19.000 -0.195 0.000 0.806 190 A HN 0.578 nan 8.150 nan 0.000 0.451 191 C N -1.363 117.834 119.300 -0.172 0.000 2.780 191 C HA 0.228 4.688 4.460 -0.000 0.000 0.287 191 C C 0.139 175.213 174.990 0.140 0.000 1.288 191 C CA -1.633 57.358 59.018 -0.045 0.000 1.713 191 C CB -1.745 25.944 27.740 -0.086 0.000 1.955 191 C HN 0.618 nan 8.230 nan 0.000 0.613 192 W N 3.241 124.497 121.300 -0.072 0.000 2.170 192 W HA 0.291 4.951 4.660 -0.000 0.000 0.336 192 W C -1.853 174.638 176.519 -0.047 0.000 1.283 192 W CA -2.456 54.859 57.345 -0.050 0.000 1.224 192 W CB -0.488 28.949 29.460 -0.038 0.000 1.132 192 W HN 0.096 nan 8.180 nan 0.000 0.571 193 P HA -0.038 nan 4.420 nan 0.000 0.269 193 P C -0.238 177.097 177.300 0.058 0.000 1.215 193 P CA -0.132 62.995 63.100 0.044 0.000 0.780 193 P CB 0.670 32.357 31.700 -0.022 0.000 0.898 194 E N 0.988 121.201 120.200 0.023 0.000 2.558 194 E HA 0.003 4.352 4.350 -0.000 0.000 0.255 194 E C 1.268 177.885 176.600 0.028 0.000 0.968 194 E CA -0.122 56.293 56.400 0.025 0.000 0.939 194 E CB 0.389 30.092 29.700 0.004 0.000 0.921 194 E HN 0.436 nan 8.360 nan 0.000 0.477 195 A N 4.885 127.730 122.820 0.042 0.000 1.978 195 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 195 A C 2.135 179.731 177.584 0.019 0.000 1.170 195 A CA 1.814 53.873 52.037 0.036 0.000 0.636 195 A CB -0.522 18.507 19.000 0.048 0.000 0.810 195 A HN 0.781 nan 8.150 nan 0.000 0.448 196 A N -0.659 122.172 122.820 0.019 0.000 1.940 196 A HA -0.056 4.263 4.320 -0.000 0.000 0.219 196 A C 2.100 179.693 177.584 0.014 0.000 1.176 196 A CA 1.766 53.812 52.037 0.015 0.000 0.631 196 A CB -0.492 18.517 19.000 0.016 0.000 0.814 196 A HN 0.635 nan 8.150 nan 0.000 0.446 197 L N -0.400 120.835 121.223 0.020 0.000 2.179 197 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 197 L C 2.354 179.228 176.870 0.007 0.000 1.096 197 L CA 1.420 56.275 54.840 0.026 0.000 0.779 197 L CB -0.342 41.747 42.059 0.049 0.000 0.922 197 L HN 0.145 nan 8.230 nan 0.000 0.443 198 V N -0.778 119.132 119.914 -0.007 0.000 2.295 198 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 198 V C 2.476 178.554 176.094 -0.025 0.000 1.049 198 V CA 2.293 64.575 62.300 -0.030 0.000 1.024 198 V CB -1.098 30.697 31.823 -0.047 0.000 0.648 198 V HN 0.496 nan 8.190 nan 0.000 0.447 199 T N -0.629 113.917 114.554 -0.014 0.000 2.684 199 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 199 T C 1.905 176.598 174.700 -0.010 0.000 1.036 199 T CA 2.070 64.164 62.100 -0.011 0.000 1.148 199 T CB -0.234 68.633 68.868 -0.002 0.000 0.863 199 T HN 0.646 nan 8.240 nan 0.000 0.436 200 E N -0.345 119.851 120.200 -0.007 0.000 2.051 200 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 200 E C 2.323 178.915 176.600 -0.013 0.000 0.991 200 E CA 1.320 57.715 56.400 -0.009 0.000 0.799 200 E CB -0.169 29.528 29.700 -0.006 0.000 0.748 200 E HN 0.467 nan 8.360 nan 0.000 0.449 201 C N 0.471 119.762 119.300 -0.014 0.000 2.435 201 C HA 0.011 4.471 4.460 -0.000 0.000 0.279 201 C C 2.700 177.677 174.990 -0.022 0.000 1.321 201 C CA 0.533 59.539 59.018 -0.019 0.000 1.752 201 C CB -1.013 26.715 27.740 -0.021 0.000 1.959 201 C HN 0.449 nan 8.230 nan 0.000 0.500 202 R N 1.203 121.689 120.500 -0.023 0.000 2.066 202 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 202 R C 2.307 178.598 176.300 -0.015 0.000 1.131 202 R CA 1.609 57.695 56.100 -0.023 0.000 0.955 202 R CB -0.410 29.873 30.300 -0.028 0.000 0.851 202 R HN 0.447 nan 8.270 nan 0.000 0.432 203 A N 1.111 123.923 122.820 -0.012 0.000 1.917 203 A HA -0.174 4.145 4.320 -0.000 0.000 0.219 203 A C 2.177 179.757 177.584 -0.006 0.000 1.182 203 A CA 1.390 53.422 52.037 -0.008 0.000 0.633 203 A CB -0.581 18.414 19.000 -0.008 0.000 0.819 203 A HN 0.363 nan 8.150 nan 0.000 0.448 204 L N -1.188 120.029 121.223 -0.009 0.000 2.109 204 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 204 L C 3.083 179.951 176.870 -0.003 0.000 1.086 204 L CA 0.804 55.640 54.840 -0.007 0.000 0.760 204 L CB -0.463 41.588 42.059 -0.013 0.000 0.910 204 L HN 0.445 nan 8.230 nan 0.000 0.437 205 A N -0.343 122.473 122.820 -0.006 0.000 1.877 205 A HA -0.252 4.067 4.320 -0.000 0.000 0.216 205 A C 2.199 179.788 177.584 0.008 0.000 1.186 205 A CA 1.509 53.546 52.037 -0.000 0.000 0.620 205 A CB -0.504 18.492 19.000 -0.007 0.000 0.822 205 A HN 0.443 nan 8.150 nan 0.000 0.443 206 Q N -0.694 119.109 119.800 0.004 0.000 2.135 206 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 206 Q C 2.307 178.314 176.000 0.011 0.000 0.981 206 Q CA 1.573 57.380 55.803 0.008 0.000 0.856 206 Q CB -0.238 28.503 28.738 0.003 0.000 0.902 206 Q HN 0.714 nan 8.270 nan 0.000 0.425 207 Q N 0.194 120.000 119.800 0.009 0.000 2.135 207 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 207 Q C 1.335 177.345 176.000 0.017 0.000 0.981 207 Q CA 0.814 56.623 55.803 0.011 0.000 0.856 207 Q CB -0.050 28.692 28.738 0.008 0.000 0.902 207 Q HN 0.406 nan 8.270 nan 0.000 0.425 208 N N -1.142 117.571 118.700 0.022 0.000 2.322 208 N HA 0.023 4.763 4.740 -0.000 0.000 0.194 208 N C 0.521 176.055 175.510 0.039 0.000 1.126 208 N CA 0.774 53.843 53.050 0.033 0.000 0.845 208 N CB 1.182 39.692 38.487 0.037 0.000 0.976 208 N HN 0.382 nan 8.380 nan 0.000 0.475 209 G N -0.243 108.576 108.800 0.032 0.000 2.159 209 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.227 209 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.227 209 G C 0.408 175.330 174.900 0.037 0.000 0.986 209 G CA 0.000 45.121 45.100 0.034 0.000 0.651 209 G HN 0.547 nan 8.290 nan 0.000 0.523 210 G N -0.771 108.050 108.800 0.034 0.000 2.828 210 G HA2 0.669 4.629 3.960 -0.000 0.000 0.244 210 G HA3 0.669 4.629 3.960 -0.000 0.000 0.244 210 G C -0.553 174.359 174.900 0.019 0.000 1.365 210 G CA -0.001 45.119 45.100 0.034 0.000 1.041 210 G HN 0.952 nan 8.290 nan 0.000 0.560 211 N N -1.553 117.155 118.700 0.013 0.000 2.827 211 N HA 0.144 4.883 4.740 -0.000 0.000 0.248 211 N C -1.649 173.854 175.510 -0.010 0.000 1.074 211 N CA -0.550 52.500 53.050 0.000 0.000 1.042 211 N CB 1.242 39.731 38.487 0.003 0.000 1.684 211 N HN 0.344 nan 8.380 nan 0.000 0.542 212 I N 2.442 122.994 120.570 -0.029 0.000 2.306 212 I HA 0.246 4.415 4.170 -0.000 0.000 0.288 212 I C 0.086 176.157 176.117 -0.075 0.000 1.036 212 I CA -0.273 60.996 61.300 -0.051 0.000 1.221 212 I CB 1.228 39.189 38.000 -0.065 0.000 1.385 212 I HN 0.326 nan 8.210 nan 0.000 0.472 213 T N 7.320 121.832 114.554 -0.071 0.000 2.767 213 T HA 0.536 4.886 4.350 -0.000 0.000 0.288 213 T C -0.247 174.351 174.700 -0.171 0.000 0.963 213 T CA -0.418 61.626 62.100 -0.093 0.000 1.019 213 T CB 1.129 69.974 68.868 -0.040 0.000 0.923 213 T HN 0.128 nan 8.240 nan 0.000 0.468 214 L N 2.882 123.920 121.223 -0.309 0.000 2.329 214 L HA 0.753 5.092 4.340 -0.000 0.000 0.279 214 L C 0.393 177.025 176.870 -0.396 0.000 1.014 214 L CA -0.123 54.370 54.840 -0.578 0.000 0.814 214 L CB 2.040 43.352 42.059 -1.246 0.000 1.257 214 L HN 0.671 nan 8.230 nan 0.000 0.424 215 T N 0.602 115.097 114.554 -0.098 0.000 3.159 215 T HA 0.260 4.610 4.350 -0.000 0.000 0.343 215 T C 0.361 175.315 174.700 0.424 0.000 1.364 215 T CA -0.443 61.796 62.100 0.231 0.000 1.102 215 T CB 0.994 69.939 68.868 0.128 0.000 1.263 215 T HN 0.757 nan 8.240 nan 0.000 0.477 216 E N 1.453 121.948 120.200 0.492 0.000 2.358 216 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 216 E C -0.154 176.645 176.600 0.332 0.000 1.010 216 E CA 0.184 56.840 56.400 0.428 0.000 0.856 216 E CB 0.234 30.098 29.700 0.273 0.000 0.795 216 E HN 0.493 nan 8.360 nan 0.000 0.504 217 D N 0.125 120.658 120.400 0.222 0.000 2.317 217 D HA 0.014 4.654 4.640 -0.000 0.000 0.252 217 D C 0.952 177.323 176.300 0.119 0.000 1.174 217 D CA -0.130 53.947 54.000 0.127 0.000 0.866 217 D CB 1.610 42.467 40.800 0.094 0.000 1.127 217 D HN -0.276 nan 8.370 nan 0.000 0.467 218 V N 4.355 124.296 119.914 0.046 0.000 2.307 218 V HA -0.171 3.948 4.120 -0.000 0.000 0.245 218 V C 2.367 178.490 176.094 0.048 0.000 1.045 218 V CA 1.968 64.290 62.300 0.037 0.000 1.024 218 V CB -0.918 30.864 31.823 -0.069 0.000 0.651 218 V HN 0.731 nan 8.190 nan 0.000 0.449 219 A N 1.340 124.176 122.820 0.027 0.000 1.883 219 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 219 A C 2.268 179.877 177.584 0.041 0.000 1.186 219 A CA 2.372 54.426 52.037 0.029 0.000 0.624 219 A CB -0.498 18.513 19.000 0.019 0.000 0.822 219 A HN 0.733 nan 8.150 nan 0.000 0.444 220 K N -0.816 119.613 120.400 0.049 0.000 2.365 220 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 220 K C 1.752 178.387 176.600 0.057 0.000 1.042 220 K CA 1.026 57.342 56.287 0.049 0.000 0.987 220 K CB -0.347 32.182 32.500 0.049 0.000 0.779 220 K HN 0.249 nan 8.250 nan 0.000 0.484 221 G N 1.922 110.766 108.800 0.073 0.000 2.404 221 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.213 221 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.213 221 G C 1.622 176.571 174.900 0.081 0.000 1.189 221 G CA 0.894 46.044 45.100 0.083 0.000 0.796 221 G HN 0.218 nan 8.290 nan 0.000 0.532 222 V N -0.709 119.255 119.914 0.083 0.000 2.913 222 V HA 0.092 4.212 4.120 -0.000 0.000 0.260 222 V C 1.101 177.234 176.094 0.064 0.000 1.098 222 V CA 1.058 63.407 62.300 0.083 0.000 1.121 222 V CB -0.836 31.036 31.823 0.082 0.000 0.714 222 V HN 0.387 nan 8.190 nan 0.000 0.487 223 E N 1.504 121.735 120.200 0.051 0.000 2.585 223 E HA 0.250 4.600 4.350 -0.000 0.000 0.252 223 E C 1.331 177.952 176.600 0.035 0.000 0.981 223 E CA 0.805 57.228 56.400 0.039 0.000 0.943 223 E CB -0.208 29.512 29.700 0.034 0.000 0.923 223 E HN 0.809 nan 8.360 nan 0.000 0.486 224 G N 2.807 111.622 108.800 0.026 0.000 2.162 224 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 224 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 224 G C 0.331 175.240 174.900 0.015 0.000 0.976 224 G CA 0.143 45.254 45.100 0.017 0.000 0.655 224 G HN 0.877 nan 8.290 nan 0.000 0.533 225 A N -0.030 122.807 122.820 0.028 0.000 2.498 225 A HA 0.494 4.813 4.320 -0.000 0.000 0.239 225 A C 1.214 178.773 177.584 -0.041 0.000 1.068 225 A CA 0.906 52.964 52.037 0.035 0.000 0.766 225 A CB 0.299 19.346 19.000 0.078 0.000 1.003 225 A HN 0.272 nan 8.150 nan 0.000 0.497 226 D N 0.314 120.657 120.400 -0.095 0.000 2.271 226 D HA 0.119 4.759 4.640 -0.000 0.000 0.206 226 D C -0.627 175.234 176.300 -0.732 0.000 0.967 226 D CA 1.350 55.108 54.000 -0.403 0.000 0.867 226 D CB 0.152 40.694 40.800 -0.431 0.000 0.960 226 D HN 0.492 nan 8.370 nan 0.000 0.509 227 F N 0.691 120.692 119.950 0.084 0.000 2.561 227 F HA 0.349 4.876 4.527 -0.000 0.000 0.313 227 F C -0.075 175.797 175.800 0.121 0.000 1.126 227 F CA -1.033 57.016 58.000 0.082 0.000 0.918 227 F CB 1.909 40.952 39.000 0.072 0.000 1.199 227 F HN -0.326 nan 8.300 nan 0.000 0.444 228 I N 3.261 124.021 120.570 0.316 0.000 2.392 228 I HA 0.308 4.477 4.170 -0.000 0.000 0.295 228 I C -0.997 175.284 176.117 0.273 0.000 0.985 228 I CA -0.927 60.562 61.300 0.316 0.000 1.221 228 I CB 1.308 39.521 38.000 0.355 0.000 1.366 228 I HN 0.514 nan 8.210 nan 0.000 0.467 229 Y N 4.253 124.621 120.300 0.112 0.000 2.477 229 Y HA 0.633 5.183 4.550 -0.000 0.000 0.347 229 Y C -0.181 175.706 175.900 -0.022 0.000 0.981 229 Y CA -0.692 57.395 58.100 -0.021 0.000 1.033 229 Y CB 2.098 40.608 38.460 0.084 0.000 1.245 229 Y HN 0.666 nan 8.280 nan 0.000 0.455 230 T N 3.043 117.801 114.554 0.341 0.000 2.731 230 T HA 0.505 4.855 4.350 -0.000 0.000 0.300 230 T C -2.254 172.399 174.700 -0.079 0.000 1.283 230 T CA -0.380 61.758 62.100 0.064 0.000 1.005 230 T CB 1.761 70.753 68.868 0.208 0.000 1.420 230 T HN 0.692 nan 8.240 nan 0.000 0.503 231 D N -0.126 120.231 120.400 -0.071 0.000 2.615 231 D HA 0.438 5.078 4.640 -0.000 0.000 0.267 231 D C -0.379 175.978 176.300 0.095 0.000 1.236 231 D CA -0.197 53.731 54.000 -0.120 0.000 0.839 231 D CB 1.716 42.585 40.800 0.116 0.000 1.380 231 D HN 0.579 nan 8.370 nan 0.000 0.433 232 V N 0.408 120.423 119.914 0.168 0.000 2.928 232 V HA 0.037 4.157 4.120 -0.000 0.000 0.307 232 V C 1.152 177.367 176.094 0.203 0.000 1.105 232 V CA 0.039 62.459 62.300 0.200 0.000 1.223 232 V CB 0.452 32.474 31.823 0.332 0.000 0.930 232 V HN 0.590 nan 8.190 nan 0.000 0.499 233 W N 1.947 123.336 121.300 0.148 0.000 2.518 233 W HA 0.248 4.908 4.660 -0.000 0.000 0.273 233 W C 0.584 176.899 176.519 -0.341 0.000 1.247 233 W CA -0.091 57.211 57.345 -0.073 0.000 1.288 233 W CB -0.593 28.850 29.460 -0.029 0.000 1.107 233 W HN 0.465 nan 8.180 nan 0.000 0.586 234 V N 1.139 120.770 119.914 -0.472 0.000 2.448 234 V HA 0.297 4.416 4.120 -0.000 0.000 0.295 234 V C 0.362 176.338 176.094 -0.197 0.000 1.025 234 V CA -0.760 61.187 62.300 -0.587 0.000 0.859 234 V CB 1.501 32.475 31.823 -1.415 0.000 0.988 234 V HN -0.260 nan 8.190 nan 0.000 0.431 235 S N 4.598 120.239 115.700 -0.097 0.000 2.669 235 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 235 S C 0.137 174.744 174.600 0.013 0.000 1.225 235 S CA -0.680 57.515 58.200 -0.007 0.000 0.991 235 S CB 0.792 63.979 63.200 -0.022 0.000 0.987 235 S HN 0.658 nan 8.310 nan 0.000 0.552 236 M N 1.902 121.515 119.600 0.021 0.000 2.260 236 M HA 0.195 4.675 4.480 -0.000 0.000 0.348 236 M C 1.449 177.747 176.300 -0.002 0.000 1.342 236 M CA 1.073 56.383 55.300 0.017 0.000 1.040 236 M CB -0.382 32.196 32.600 -0.036 0.000 1.810 236 M HN 1.100 nan 8.290 nan 0.000 0.453 237 G N 2.328 111.171 108.800 0.072 0.000 2.258 237 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.233 237 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.233 237 G C -0.035 174.945 174.900 0.133 0.000 1.006 237 G CA -0.278 44.931 45.100 0.181 0.000 0.620 237 G HN 0.669 nan 8.290 nan 0.000 0.511 238 E N 0.986 121.218 120.200 0.053 0.000 2.373 238 E HA 0.554 4.904 4.350 -0.000 0.000 0.263 238 E C 0.819 177.432 176.600 0.022 0.000 1.073 238 E CA -0.080 56.326 56.400 0.009 0.000 0.894 238 E CB 1.073 30.735 29.700 -0.064 0.000 1.008 238 E HN 0.690 nan 8.360 nan 0.000 0.420 239 A N 2.392 125.221 122.820 0.014 0.000 2.498 239 A HA -0.041 4.278 4.320 -0.000 0.000 0.239 239 A C 1.203 178.822 177.584 0.059 0.000 1.068 239 A CA 0.010 52.071 52.037 0.040 0.000 0.766 239 A CB 0.424 19.441 19.000 0.028 0.000 1.003 239 A HN 0.667 nan 8.150 nan 0.000 0.497 240 K N 0.613 121.091 120.400 0.130 0.000 2.211 240 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 240 K C 1.253 178.009 176.600 0.260 0.000 1.047 240 K CA 1.882 58.320 56.287 0.252 0.000 0.935 240 K CB 0.006 32.634 32.500 0.213 0.000 0.728 240 K HN 0.800 nan 8.250 nan 0.000 0.452 241 E N 0.555 120.842 120.200 0.144 0.000 2.153 241 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 241 E C 1.737 178.399 176.600 0.103 0.000 0.988 241 E CA 0.926 57.400 56.400 0.123 0.000 0.811 241 E CB 0.036 29.779 29.700 0.072 0.000 0.746 241 E HN 0.091 nan 8.360 nan 0.000 0.466 242 K N -0.437 119.978 120.400 0.026 0.000 2.211 242 K HA -0.171 4.148 4.320 -0.000 0.000 0.204 242 K C 1.811 178.378 176.600 -0.056 0.000 1.047 242 K CA 0.944 57.196 56.287 -0.059 0.000 0.935 242 K CB -0.500 31.903 32.500 -0.162 0.000 0.728 242 K HN 0.336 nan 8.250 nan 0.000 0.452 243 W N 1.179 122.482 121.300 0.006 0.000 2.318 243 W HA -0.278 4.382 4.660 -0.000 0.000 0.313 243 W C 2.485 178.917 176.519 -0.146 0.000 1.221 243 W CA 1.625 58.940 57.345 -0.051 0.000 1.266 243 W CB -0.393 29.046 29.460 -0.036 0.000 1.150 243 W HN 0.136 nan 8.180 nan 0.000 0.496 244 A N 0.691 123.644 122.820 0.222 0.000 1.933 244 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 244 A C 1.833 179.455 177.584 0.063 0.000 1.175 244 A CA 2.078 54.223 52.037 0.180 0.000 0.628 244 A CB -0.966 18.213 19.000 0.298 0.000 0.814 244 A HN 0.576 nan 8.150 nan 0.000 0.444 245 E N -1.414 118.804 120.200 0.030 0.000 2.170 245 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 245 E C 1.931 178.481 176.600 -0.083 0.000 0.981 245 E CA 0.199 56.587 56.400 -0.021 0.000 0.830 245 E CB -0.230 29.455 29.700 -0.025 0.000 0.775 245 E HN 0.314 nan 8.360 nan 0.000 0.470 246 R N 0.836 121.275 120.500 -0.101 0.000 2.092 246 R HA 0.047 4.387 4.340 -0.000 0.000 0.231 246 R C 2.310 178.465 176.300 -0.241 0.000 1.119 246 R CA 0.851 56.850 56.100 -0.167 0.000 0.970 246 R CB -0.439 29.766 30.300 -0.158 0.000 0.864 246 R HN 0.349 nan 8.270 nan 0.000 0.440 247 I N 0.664 121.148 120.570 -0.144 0.000 2.315 247 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 247 I C 2.505 178.481 176.117 -0.235 0.000 1.117 247 I CA 1.149 62.328 61.300 -0.202 0.000 1.404 247 I CB -0.406 37.432 38.000 -0.271 0.000 1.071 247 I HN 0.068 nan 8.210 nan 0.000 0.419 248 A N 0.663 123.399 122.820 -0.141 0.000 1.908 248 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 248 A C 2.141 179.657 177.584 -0.114 0.000 1.181 248 A CA 1.657 53.646 52.037 -0.080 0.000 0.627 248 A CB -0.604 18.377 19.000 -0.031 0.000 0.818 248 A HN 0.290 nan 8.150 nan 0.000 0.445 249 L N -0.925 120.196 121.223 -0.170 0.000 2.049 249 L HA 0.010 4.350 4.340 -0.000 0.000 0.203 249 L C 2.042 178.797 176.870 -0.191 0.000 1.074 249 L CA 1.149 55.889 54.840 -0.167 0.000 0.749 249 L CB -0.480 41.458 42.059 -0.201 0.000 0.907 249 L HN 0.229 nan 8.230 nan 0.000 0.439 250 L N -0.104 120.850 121.223 -0.449 0.000 2.554 250 L HA 0.017 4.357 4.340 -0.000 0.000 0.226 250 L C 2.434 178.965 176.870 -0.566 0.000 1.137 250 L CA 0.748 55.227 54.840 -0.601 0.000 0.863 250 L CB -1.145 40.136 42.059 -1.297 0.000 0.985 250 L HN 0.446 nan 8.230 nan 0.000 0.451 251 R N 0.151 120.360 120.500 -0.484 0.000 2.193 251 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 251 R C 1.357 177.669 176.300 0.020 0.000 1.110 251 R CA 1.060 57.059 56.100 -0.168 0.000 0.988 251 R CB -0.425 29.872 30.300 -0.005 0.000 0.871 251 R HN 0.323 nan 8.270 nan 0.000 0.458 252 E N 0.094 120.268 120.200 -0.043 0.000 2.478 252 E HA -0.104 4.245 4.350 -0.000 0.000 0.198 252 E C 0.194 176.604 176.600 -0.316 0.000 1.046 252 E CA 0.563 56.858 56.400 -0.175 0.000 0.870 252 E CB 0.096 29.617 29.700 -0.298 0.000 0.818 252 E HN 0.539 nan 8.360 nan 0.000 0.527 253 Y N 0.745 121.052 120.300 0.011 0.000 2.524 253 Y HA 0.102 4.652 4.550 -0.000 0.000 0.266 253 Y C 0.873 176.892 175.900 0.199 0.000 1.180 253 Y CA -0.335 57.807 58.100 0.070 0.000 1.244 253 Y CB 0.087 38.555 38.460 0.013 0.000 1.125 253 Y HN -0.028 nan 8.280 nan 0.000 0.524 254 Q N 1.220 121.234 119.800 0.357 0.000 2.315 254 Q HA 0.108 4.448 4.340 -0.000 0.000 0.289 254 Q C -0.565 175.572 176.000 0.229 0.000 1.044 254 Q CA -0.018 56.020 55.803 0.391 0.000 0.920 254 Q CB 0.782 29.722 28.738 0.336 0.000 1.214 254 Q HN 0.083 nan 8.270 nan 0.000 0.392 255 V N 6.010 126.046 119.914 0.204 0.000 2.356 255 V HA 0.117 4.237 4.120 -0.000 0.000 0.258 255 V C -0.048 176.055 176.094 0.016 0.000 1.065 255 V CA -0.254 62.115 62.300 0.116 0.000 0.935 255 V CB -0.244 31.668 31.823 0.149 0.000 1.061 255 V HN 0.876 nan 8.190 nan 0.000 0.484 256 N N 2.762 121.478 118.700 0.027 0.000 2.906 256 N HA 0.378 5.118 4.740 -0.000 0.000 0.327 256 N C 0.927 176.432 175.510 -0.009 0.000 1.344 256 N CA -0.476 52.577 53.050 0.005 0.000 0.823 256 N CB 0.817 39.325 38.487 0.035 0.000 1.351 256 N HN 0.096 nan 8.380 nan 0.000 0.604 257 S N -0.880 114.818 115.700 -0.005 0.000 2.371 257 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 257 S C 1.548 176.153 174.600 0.007 0.000 1.029 257 S CA 1.196 59.394 58.200 -0.004 0.000 0.978 257 S CB -0.490 62.710 63.200 0.000 0.000 0.833 257 S HN 0.687 nan 8.310 nan 0.000 0.466 258 K N 1.694 122.101 120.400 0.012 0.000 2.103 258 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 258 K C 2.055 178.665 176.600 0.017 0.000 1.048 258 K CA 1.174 57.469 56.287 0.013 0.000 0.930 258 K CB -0.380 32.128 32.500 0.012 0.000 0.716 258 K HN 0.133 nan 8.250 nan 0.000 0.444 259 M N -0.046 119.567 119.600 0.023 0.000 2.067 259 M HA -0.082 4.398 4.480 -0.000 0.000 0.260 259 M C 1.756 178.082 176.300 0.044 0.000 1.069 259 M CA 1.605 56.926 55.300 0.036 0.000 1.117 259 M CB -0.445 32.185 32.600 0.050 0.000 1.334 259 M HN 0.244 nan 8.290 nan 0.000 0.407 260 M N -0.852 118.770 119.600 0.037 0.000 2.358 260 M HA -0.178 4.302 4.480 -0.000 0.000 0.264 260 M C 1.886 178.204 176.300 0.029 0.000 1.064 260 M CA 1.349 56.673 55.300 0.040 0.000 1.093 260 M CB -1.245 31.369 32.600 0.024 0.000 1.401 260 M HN 0.423 nan 8.290 nan 0.000 0.440 261 Q N 0.265 120.079 119.800 0.022 0.000 2.204 261 Q HA 0.046 4.386 4.340 -0.000 0.000 0.198 261 Q C 1.979 177.991 176.000 0.019 0.000 0.946 261 Q CA 0.399 56.212 55.803 0.017 0.000 0.859 261 Q CB 0.231 28.977 28.738 0.013 0.000 0.946 261 Q HN 0.455 nan 8.270 nan 0.000 0.474 262 L N 0.283 121.519 121.223 0.022 0.000 2.450 262 L HA -0.146 4.194 4.340 -0.000 0.000 0.224 262 L C 2.087 178.973 176.870 0.027 0.000 1.149 262 L CA 0.820 55.674 54.840 0.023 0.000 0.816 262 L CB -0.455 41.618 42.059 0.024 0.000 0.932 262 L HN 0.266 nan 8.230 nan 0.000 0.449 263 T N -0.439 114.134 114.554 0.031 0.000 2.652 263 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 263 T C 1.681 176.393 174.700 0.019 0.000 1.039 263 T CA 1.744 63.863 62.100 0.031 0.000 1.153 263 T CB -0.322 68.565 68.868 0.032 0.000 0.863 263 T HN 0.645 nan 8.240 nan 0.000 0.428 264 G N 1.425 110.233 108.800 0.014 0.000 2.268 264 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.240 264 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.240 264 G C 0.176 175.076 174.900 0.001 0.000 1.010 264 G CA 0.172 45.276 45.100 0.008 0.000 0.618 264 G HN 0.652 nan 8.290 nan 0.000 0.516 265 N N 1.668 120.365 118.700 -0.005 0.000 2.422 265 N HA 0.404 5.144 4.740 -0.000 0.000 0.264 265 N C -0.955 174.545 175.510 -0.017 0.000 1.063 265 N CA -1.211 51.828 53.050 -0.018 0.000 0.959 265 N CB 1.622 40.086 38.487 -0.039 0.000 1.087 265 N HN 0.129 nan 8.380 nan 0.000 0.483 266 P HA 0.016 nan 4.420 nan 0.000 0.241 266 P C 0.040 177.331 177.300 -0.014 0.000 1.191 266 P CA 0.740 63.834 63.100 -0.009 0.000 0.771 266 P CB 0.460 32.157 31.700 -0.005 0.000 0.929 267 E N -0.072 120.110 120.200 -0.030 0.000 2.463 267 E HA 0.072 4.421 4.350 -0.000 0.000 0.193 267 E C 0.432 176.988 176.600 -0.074 0.000 1.041 267 E CA -0.380 55.996 56.400 -0.040 0.000 0.879 267 E CB 0.414 30.085 29.700 -0.047 0.000 0.997 267 E HN 0.069 nan 8.360 nan 0.000 0.478 268 V N 1.861 121.732 119.914 -0.071 0.000 2.599 268 V HA -0.037 4.083 4.120 -0.000 0.000 0.300 268 V C -0.055 176.018 176.094 -0.034 0.000 1.034 268 V CA 0.461 62.702 62.300 -0.098 0.000 1.115 268 V CB 0.381 32.184 31.823 -0.033 0.000 0.934 268 V HN -0.001 nan 8.190 nan 0.000 0.485 269 K N 5.856 126.220 120.400 -0.059 0.000 2.207 269 K HA 0.425 4.745 4.320 -0.000 0.000 0.255 269 K C -0.896 175.842 176.600 0.230 0.000 0.941 269 K CA -0.529 55.817 56.287 0.098 0.000 0.825 269 K CB 1.920 34.493 32.500 0.122 0.000 1.119 269 K HN 0.629 nan 8.250 nan 0.000 0.430 270 F N 3.659 123.630 119.950 0.034 0.000 2.384 270 F HA 0.440 4.967 4.527 -0.000 0.000 0.338 270 F C -0.965 174.783 175.800 -0.086 0.000 1.103 270 F CA -0.424 57.581 58.000 0.009 0.000 1.157 270 F CB 0.481 39.468 39.000 -0.021 0.000 1.167 270 F HN 0.272 nan 8.300 nan 0.000 0.529 271 L N 5.594 126.065 121.223 -1.254 0.000 2.388 271 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 271 L C -1.307 174.629 176.870 -1.557 0.000 0.998 271 L CA -0.892 53.203 54.840 -1.241 0.000 0.817 271 L CB 2.223 43.610 42.059 -1.120 0.000 1.338 271 L HN 0.604 nan 8.230 nan 0.000 0.414 272 H N 0.681 119.079 119.070 -1.121 0.000 3.137 272 H HA 0.126 4.682 4.556 -0.000 0.000 0.336 272 H C 0.200 175.367 175.328 -0.268 0.000 1.055 272 H CA -0.948 54.786 56.048 -0.523 0.000 1.349 272 H CB 1.929 31.610 29.762 -0.134 0.000 1.939 272 H HN 0.872 nan 8.280 nan 0.000 0.487 273 C N 3.818 123.220 119.300 0.169 0.000 2.419 273 C HA 0.263 4.723 4.460 -0.000 0.000 0.283 273 C C 1.157 176.291 174.990 0.240 0.000 1.373 273 C CA 0.108 59.251 59.018 0.209 0.000 1.781 273 C CB -1.611 26.300 27.740 0.285 0.000 1.886 273 C HN 0.706 nan 8.230 nan 0.000 0.520 274 L N -1.733 119.774 121.223 0.474 0.000 0.585 274 L HA -0.087 4.253 4.340 -0.000 0.000 0.356 274 L C -2.059 174.886 176.870 0.126 0.000 0.973 274 L CA -0.055 54.896 54.840 0.185 0.000 1.223 274 L CB -1.435 40.650 42.059 0.043 0.000 0.012 274 L HN 0.127 nan 8.230 nan 0.000 0.091 275 P HA 0.274 nan 4.420 nan 0.000 0.267 275 P C -0.897 176.228 177.300 -0.291 0.000 1.200 275 P CA -0.003 63.001 63.100 -0.160 0.000 0.772 275 P CB 0.901 32.462 31.700 -0.231 0.000 0.855 276 A N 2.774 125.304 122.820 -0.482 0.000 2.343 276 A HA 0.551 4.870 4.320 -0.000 0.000 0.316 276 A C -0.668 176.583 177.584 -0.555 0.000 1.104 276 A CA -0.663 51.019 52.037 -0.591 0.000 0.768 276 A CB 0.328 18.808 19.000 -0.866 0.000 1.213 276 A HN 0.338 nan 8.150 nan 0.000 0.456 277 F N 2.704 122.539 119.950 -0.191 0.000 2.652 277 F HA 0.205 4.732 4.527 -0.000 0.000 0.352 277 F C 1.370 177.003 175.800 -0.279 0.000 1.259 277 F CA 0.149 57.993 58.000 -0.260 0.000 1.249 277 F CB -0.157 38.722 39.000 -0.202 0.000 1.628 277 F HN 0.828 nan 8.300 nan 0.000 0.654 278 H N -2.107 116.815 119.070 -0.246 0.000 2.622 278 H HA 0.254 4.810 4.556 -0.000 0.000 0.269 278 H C -0.339 174.908 175.328 -0.135 0.000 0.977 278 H CA -0.191 55.709 56.048 -0.246 0.000 1.179 278 H CB 0.124 29.577 29.762 -0.515 0.000 1.458 278 H HN 0.317 nan 8.280 nan 0.000 0.531 279 D N -0.603 119.593 120.400 -0.340 0.000 2.559 279 D HA 0.087 4.727 4.640 -0.000 0.000 0.250 279 D C -0.676 175.565 176.300 -0.098 0.000 1.135 279 D CA -1.012 52.907 54.000 -0.134 0.000 0.955 279 D CB 0.663 41.400 40.800 -0.105 0.000 1.442 279 D HN 0.102 nan 8.370 nan 0.000 0.471 280 D N 0.074 120.456 120.400 -0.031 0.000 3.060 280 D HA 0.029 4.669 4.640 -0.000 0.000 0.245 280 D C 0.456 176.742 176.300 -0.023 0.000 1.274 280 D CA 0.164 54.158 54.000 -0.010 0.000 0.864 280 D CB 0.967 41.791 40.800 0.039 0.000 1.073 280 D HN 0.336 nan 8.370 nan 0.000 0.473 281 Q N 0.181 119.951 119.800 -0.050 0.000 2.471 281 Q HA 0.005 4.345 4.340 -0.000 0.000 0.241 281 Q C 0.685 176.662 176.000 -0.038 0.000 0.886 281 Q CA 0.602 56.378 55.803 -0.043 0.000 0.953 281 Q CB 0.434 29.136 28.738 -0.059 0.000 1.108 281 Q HN 0.194 nan 8.270 nan 0.000 0.575 282 T N -1.541 112.988 114.554 -0.041 0.000 2.732 282 T HA 0.181 4.530 4.350 -0.000 0.000 0.287 282 T C 1.061 175.752 174.700 -0.014 0.000 0.993 282 T CA 0.067 62.160 62.100 -0.012 0.000 0.966 282 T CB 0.467 69.360 68.868 0.042 0.000 1.047 282 T HN 0.079 nan 8.240 nan 0.000 0.527 283 T N 1.499 116.054 114.554 0.002 0.000 2.545 283 T HA -0.086 4.264 4.350 -0.000 0.000 0.261 283 T C 1.855 176.525 174.700 -0.050 0.000 1.097 283 T CA 1.935 64.028 62.100 -0.011 0.000 1.189 283 T CB -0.679 68.198 68.868 0.013 0.000 0.863 283 T HN 0.672 nan 8.240 nan 0.000 0.405 284 L N -0.321 120.860 121.223 -0.070 0.000 2.591 284 L HA 0.462 4.802 4.340 -0.000 0.000 0.228 284 L C 2.398 179.064 176.870 -0.340 0.000 1.133 284 L CA 0.535 55.251 54.840 -0.207 0.000 0.880 284 L CB -0.825 41.081 42.059 -0.254 0.000 1.033 284 L HN 0.270 nan 8.230 nan 0.000 0.450 285 G N 1.008 109.692 108.800 -0.194 0.000 2.404 285 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 285 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 285 G C 1.813 176.619 174.900 -0.156 0.000 1.174 285 G CA 1.182 46.171 45.100 -0.185 0.000 0.780 285 G HN 0.436 nan 8.290 nan 0.000 0.537 286 K N 0.430 120.772 120.400 -0.096 0.000 2.103 286 K HA 0.186 4.506 4.320 -0.000 0.000 0.204 286 K C 2.609 179.166 176.600 -0.072 0.000 1.052 286 K CA 2.011 58.262 56.287 -0.059 0.000 0.945 286 K CB -1.110 31.369 32.500 -0.034 0.000 0.722 286 K HN 0.603 nan 8.250 nan 0.000 0.443 287 K N 0.258 120.594 120.400 -0.105 0.000 2.057 287 K HA 0.047 4.367 4.320 -0.000 0.000 0.207 287 K C 2.334 178.867 176.600 -0.112 0.000 1.049 287 K CA 1.914 58.136 56.287 -0.108 0.000 0.931 287 K CB -0.587 31.840 32.500 -0.123 0.000 0.714 287 K HN 0.447 nan 8.250 nan 0.000 0.440 288 M N 0.172 119.673 119.600 -0.164 0.000 2.229 288 M HA 0.100 4.580 4.480 -0.000 0.000 0.264 288 M C 2.495 178.816 176.300 0.035 0.000 1.063 288 M CA 1.549 56.812 55.300 -0.061 0.000 1.114 288 M CB 0.035 32.398 32.600 -0.395 0.000 1.387 288 M HN 0.449 nan 8.290 nan 0.000 0.420 289 A N -0.620 122.155 122.820 -0.075 0.000 1.969 289 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 289 A C 2.031 179.512 177.584 -0.172 0.000 1.169 289 A CA 1.388 53.368 52.037 -0.094 0.000 0.635 289 A CB -0.412 18.566 19.000 -0.036 0.000 0.810 289 A HN 0.406 nan 8.150 nan 0.000 0.445 290 E N -0.407 119.760 120.200 -0.056 0.000 2.060 290 E HA -0.082 4.268 4.350 -0.000 0.000 0.189 290 E C 1.916 178.462 176.600 -0.092 0.000 0.974 290 E CA 1.045 57.444 56.400 -0.002 0.000 0.808 290 E CB -0.371 29.350 29.700 0.034 0.000 0.768 290 E HN 0.646 nan 8.360 nan 0.000 0.453 291 E N 0.351 120.454 120.200 -0.162 0.000 2.012 291 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 291 E C 1.695 178.030 176.600 -0.443 0.000 1.007 291 E CA 1.424 57.608 56.400 -0.361 0.000 0.816 291 E CB -0.247 29.117 29.700 -0.561 0.000 0.762 291 E HN 0.176 nan 8.360 nan 0.000 0.451 292 F N -1.457 118.445 119.950 -0.080 0.000 2.569 292 F HA 0.276 4.803 4.527 -0.000 0.000 0.295 292 F C 1.530 177.276 175.800 -0.090 0.000 1.115 292 F CA 0.619 58.589 58.000 -0.051 0.000 1.450 292 F CB 0.357 39.351 39.000 -0.010 0.000 1.107 292 F HN 0.205 nan 8.300 nan 0.000 0.563 293 G N 1.009 109.776 108.800 -0.055 0.000 2.203 293 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.231 293 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.231 293 G C -0.281 174.448 174.900 -0.286 0.000 1.058 293 G CA -0.549 44.375 45.100 -0.294 0.000 0.781 293 G HN 0.070 nan 8.290 nan 0.000 0.496 294 L N 2.066 123.175 121.223 -0.191 0.000 2.422 294 L HA 0.319 4.659 4.340 -0.000 0.000 0.256 294 L C 0.801 177.607 176.870 -0.107 0.000 1.202 294 L CA -0.518 54.281 54.840 -0.068 0.000 1.119 294 L CB -1.254 40.820 42.059 0.025 0.000 1.383 294 L HN 0.331 nan 8.230 nan 0.000 0.411 295 H N 1.065 120.168 119.070 0.055 0.000 2.800 295 H HA 0.414 4.969 4.556 -0.000 0.000 0.291 295 H C 1.174 176.522 175.328 0.032 0.000 1.076 295 H CA 0.473 56.541 56.048 0.033 0.000 1.452 295 H CB 0.726 30.506 29.762 0.029 0.000 1.461 295 H HN 0.744 nan 8.280 nan 0.000 0.488 296 G N 2.552 111.436 108.800 0.140 0.000 2.165 296 G HA2 0.060 4.020 3.960 -0.000 0.000 0.226 296 G HA3 0.060 4.020 3.960 -0.000 0.000 0.226 296 G C 0.251 175.192 174.900 0.069 0.000 1.035 296 G CA -0.145 45.010 45.100 0.092 0.000 0.744 296 G HN 1.225 nan 8.290 nan 0.000 0.501 297 G N -1.868 106.958 108.800 0.043 0.000 2.535 297 G HA2 0.403 4.363 3.960 -0.000 0.000 0.662 297 G HA3 0.403 4.363 3.960 -0.000 0.000 0.662 297 G C 0.175 175.072 174.900 -0.006 0.000 1.417 297 G CA 0.238 45.353 45.100 0.025 0.000 0.866 297 G HN 0.607 nan 8.290 nan 0.000 0.647 298 M N 0.590 120.138 119.600 -0.087 0.000 2.808 298 M HA 0.206 4.686 4.480 -0.000 0.000 0.184 298 M C 2.294 178.332 176.300 -0.437 0.000 1.446 298 M CA 0.912 56.043 55.300 -0.282 0.000 1.397 298 M CB -0.298 32.056 32.600 -0.410 0.000 0.918 298 M HN 0.611 nan 8.290 nan 0.000 0.515 299 E N 0.278 120.104 120.200 -0.624 0.000 2.153 299 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 299 E C 0.333 176.989 176.600 0.094 0.000 0.988 299 E CA 0.637 56.866 56.400 -0.285 0.000 0.811 299 E CB -0.074 29.535 29.700 -0.153 0.000 0.746 299 E HN 0.175 nan 8.360 nan 0.000 0.466 300 V N 0.292 120.245 119.914 0.066 0.000 2.760 300 V HA 0.245 4.365 4.120 -0.000 0.000 0.309 300 V C -0.633 175.474 176.094 0.023 0.000 1.077 300 V CA -0.793 61.537 62.300 0.050 0.000 0.910 300 V CB 2.266 34.135 31.823 0.077 0.000 1.008 300 V HN 0.067 nan 8.190 nan 0.000 0.424 301 T N 4.134 118.688 114.554 -0.001 0.000 2.940 301 T HA 0.034 4.384 4.350 -0.000 0.000 0.309 301 T C 0.923 175.645 174.700 0.038 0.000 1.056 301 T CA 1.022 63.135 62.100 0.022 0.000 1.137 301 T CB 0.772 69.645 68.868 0.008 0.000 0.976 301 T HN 0.983 nan 8.240 nan 0.000 0.547 302 D N 1.506 121.959 120.400 0.088 0.000 2.178 302 D HA -0.118 4.521 4.640 -0.000 0.000 0.201 302 D C 1.944 178.303 176.300 0.099 0.000 0.980 302 D CA 1.247 55.332 54.000 0.141 0.000 0.842 302 D CB 0.086 40.992 40.800 0.176 0.000 0.948 302 D HN 0.776 nan 8.370 nan 0.000 0.472 303 E N -0.503 119.729 120.200 0.053 0.000 2.077 303 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 303 E C 1.882 178.475 176.600 -0.011 0.000 0.989 303 E CA 1.124 57.540 56.400 0.027 0.000 0.800 303 E CB 0.140 29.850 29.700 0.017 0.000 0.746 303 E HN 0.199 nan 8.360 nan 0.000 0.452 304 V N 0.506 120.384 119.914 -0.060 0.000 2.488 304 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 304 V C 2.009 177.986 176.094 -0.195 0.000 1.046 304 V CA 1.389 63.589 62.300 -0.166 0.000 1.053 304 V CB -0.586 31.051 31.823 -0.310 0.000 0.679 304 V HN 0.311 nan 8.190 nan 0.000 0.458 305 F N 1.207 120.983 119.950 -0.290 0.000 2.216 305 F HA -0.101 4.425 4.527 -0.000 0.000 0.300 305 F C 2.203 177.923 175.800 -0.134 0.000 1.085 305 F CA 1.449 59.291 58.000 -0.264 0.000 1.326 305 F CB 0.195 38.928 39.000 -0.444 0.000 1.027 305 F HN 0.139 nan 8.300 nan 0.000 0.497 306 E N -0.125 120.075 120.200 0.000 0.000 2.476 306 E HA 0.083 4.432 4.350 -0.000 0.000 0.196 306 E C 0.799 177.389 176.600 -0.016 0.000 1.029 306 E CA 0.015 56.416 56.400 0.002 0.000 0.896 306 E CB -0.060 29.690 29.700 0.085 0.000 1.012 306 E HN 0.133 nan 8.360 nan 0.000 0.475 307 S N 0.308 115.984 115.700 -0.039 0.000 2.580 307 S HA 0.186 4.655 4.470 -0.000 0.000 0.266 307 S C 1.369 175.962 174.600 -0.012 0.000 1.354 307 S CA 0.355 58.540 58.200 -0.024 0.000 1.008 307 S CB 1.036 64.213 63.200 -0.039 0.000 0.898 307 S HN 0.268 nan 8.310 nan 0.000 0.555 308 A N 2.919 125.742 122.820 0.005 0.000 2.121 308 A HA 0.187 4.506 4.320 -0.000 0.000 0.218 308 A C 2.201 179.803 177.584 0.030 0.000 1.154 308 A CA 1.500 53.548 52.037 0.018 0.000 0.679 308 A CB -1.056 17.956 19.000 0.021 0.000 0.795 308 A HN 1.046 nan 8.150 nan 0.000 0.458 309 A N -0.656 122.182 122.820 0.030 0.000 1.969 309 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 309 A C 1.614 179.243 177.584 0.075 0.000 1.169 309 A CA 0.989 53.060 52.037 0.058 0.000 0.635 309 A CB -0.616 18.426 19.000 0.069 0.000 0.810 309 A HN 0.407 nan 8.150 nan 0.000 0.445 310 S N 0.191 115.918 115.700 0.045 0.000 2.515 310 S HA 0.293 4.763 4.470 -0.000 0.000 0.285 310 S C 0.627 175.187 174.600 -0.068 0.000 1.265 310 S CA 0.147 58.355 58.200 0.014 0.000 1.079 310 S CB -0.277 62.831 63.200 -0.152 0.000 0.877 310 S HN 0.539 nan 8.310 nan 0.000 0.493 311 I N 3.387 123.875 120.570 -0.136 0.000 3.707 311 I HA 0.236 4.406 4.170 -0.000 0.000 0.330 311 I C 1.087 177.051 176.117 -0.256 0.000 1.572 311 I CA -0.507 60.688 61.300 -0.175 0.000 1.104 311 I CB 0.187 37.996 38.000 -0.319 0.000 1.240 311 I HN 0.473 nan 8.210 nan 0.000 0.475 312 V N -1.896 117.786 119.914 -0.387 0.000 2.594 312 V HA -0.163 3.956 4.120 -0.000 0.000 0.253 312 V C 2.027 177.834 176.094 -0.478 0.000 1.069 312 V CA 1.597 63.585 62.300 -0.519 0.000 1.082 312 V CB -1.202 30.190 31.823 -0.717 0.000 0.680 312 V HN 0.397 nan 8.190 nan 0.000 0.469 313 F N 1.025 120.897 119.950 -0.129 0.000 2.416 313 F HA 0.115 4.642 4.527 -0.000 0.000 0.296 313 F C 2.312 178.087 175.800 -0.042 0.000 1.099 313 F CA 1.048 59.009 58.000 -0.066 0.000 1.427 313 F CB -0.538 38.428 39.000 -0.056 0.000 1.079 313 F HN 0.173 nan 8.300 nan 0.000 0.536 314 D N -0.009 120.446 120.400 0.092 0.000 2.097 314 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 314 D C 2.185 178.496 176.300 0.019 0.000 0.984 314 D CA 1.113 55.160 54.000 0.078 0.000 0.826 314 D CB -0.357 40.508 40.800 0.108 0.000 0.973 314 D HN 0.371 nan 8.370 nan 0.000 0.460 315 Q N 0.933 120.688 119.800 -0.075 0.000 2.045 315 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 315 Q C 2.127 178.088 176.000 -0.065 0.000 0.991 315 Q CA 1.971 57.704 55.803 -0.116 0.000 0.851 315 Q CB -0.114 28.485 28.738 -0.233 0.000 0.911 315 Q HN 0.156 nan 8.270 nan 0.000 0.418 316 A N 0.871 123.658 122.820 -0.054 0.000 1.908 316 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 316 A C 1.947 179.538 177.584 0.011 0.000 1.181 316 A CA 1.767 53.800 52.037 -0.005 0.000 0.627 316 A CB -0.807 18.222 19.000 0.049 0.000 0.818 316 A HN 0.679 nan 8.150 nan 0.000 0.445 317 E N -0.212 120.012 120.200 0.039 0.000 2.110 317 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 317 E C 1.315 177.916 176.600 0.001 0.000 0.988 317 E CA 1.116 57.530 56.400 0.023 0.000 0.804 317 E CB -0.158 29.593 29.700 0.086 0.000 0.745 317 E HN 0.528 nan 8.360 nan 0.000 0.458 318 N N 0.637 119.368 118.700 0.052 0.000 2.520 318 N HA -0.079 4.661 4.740 -0.000 0.000 0.185 318 N C 1.487 176.981 175.510 -0.026 0.000 1.068 318 N CA 0.332 53.431 53.050 0.081 0.000 0.911 318 N CB -0.077 38.437 38.487 0.045 0.000 0.961 318 N HN 0.142 nan 8.380 nan 0.000 0.446 319 R N 0.608 121.064 120.500 -0.074 0.000 2.091 319 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 319 R C 2.055 178.234 176.300 -0.203 0.000 1.136 319 R CA 1.153 57.182 56.100 -0.117 0.000 0.959 319 R CB -0.669 29.582 30.300 -0.080 0.000 0.856 319 R HN 0.422 nan 8.270 nan 0.000 0.437 320 M N -0.641 118.803 119.600 -0.260 0.000 2.288 320 M HA 0.006 4.485 4.480 -0.000 0.000 0.266 320 M C 1.671 177.750 176.300 -0.369 0.000 1.072 320 M CA 1.676 56.762 55.300 -0.356 0.000 1.132 320 M CB -0.498 31.880 32.600 -0.370 0.000 1.386 320 M HN -0.008 nan 8.290 nan 0.000 0.432 321 H N -0.060 118.907 119.070 -0.171 0.000 2.357 321 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 321 H C 2.006 177.200 175.328 -0.224 0.000 1.082 321 H CA 2.055 58.001 56.048 -0.169 0.000 1.342 321 H CB -0.900 28.790 29.762 -0.120 0.000 1.389 321 H HN 0.443 nan 8.280 nan 0.000 0.511 322 T N 1.329 115.816 114.554 -0.112 0.000 2.684 322 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 322 T C 2.328 176.804 174.700 -0.372 0.000 1.036 322 T CA 1.066 63.035 62.100 -0.219 0.000 1.148 322 T CB -0.299 68.462 68.868 -0.178 0.000 0.863 322 T HN 0.198 nan 8.240 nan 0.000 0.436 323 I N 0.408 120.711 120.570 -0.444 0.000 2.315 323 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 323 I C 2.576 178.313 176.117 -0.633 0.000 1.117 323 I CA 1.124 62.021 61.300 -0.671 0.000 1.404 323 I CB -0.231 37.242 38.000 -0.879 0.000 1.071 323 I HN 0.202 nan 8.210 nan 0.000 0.419 324 K N 1.245 121.375 120.400 -0.449 0.000 2.057 324 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 324 K C 2.160 178.567 176.600 -0.321 0.000 1.049 324 K CA 1.520 57.603 56.287 -0.340 0.000 0.931 324 K CB -0.078 32.296 32.500 -0.210 0.000 0.714 324 K HN 0.296 nan 8.250 nan 0.000 0.440 325 A N 0.601 123.230 122.820 -0.319 0.000 1.902 325 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 325 A C 2.232 179.553 177.584 -0.438 0.000 1.181 325 A CA 1.597 53.441 52.037 -0.322 0.000 0.623 325 A CB -0.648 18.171 19.000 -0.303 0.000 0.818 325 A HN 0.174 nan 8.150 nan 0.000 0.443 326 V N -0.090 119.477 119.914 -0.578 0.000 2.343 326 V HA -0.318 3.801 4.120 -0.000 0.000 0.247 326 V C 2.650 178.396 176.094 -0.580 0.000 1.051 326 V CA 2.294 64.170 62.300 -0.707 0.000 1.036 326 V CB -0.634 30.620 31.823 -0.948 0.000 0.654 326 V HN 0.574 nan 8.190 nan 0.000 0.451 327 M N -0.022 119.210 119.600 -0.613 0.000 2.200 327 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 327 M C 2.206 178.399 176.300 -0.179 0.000 1.066 327 M CA 1.789 56.797 55.300 -0.488 0.000 1.127 327 M CB -0.403 31.897 32.600 -0.499 0.000 1.379 327 M HN 0.474 nan 8.290 nan 0.000 0.420 328 V N -2.426 117.383 119.914 -0.174 0.000 2.667 328 V HA 0.005 4.125 4.120 -0.000 0.000 0.252 328 V C 2.258 178.337 176.094 -0.025 0.000 1.065 328 V CA 1.437 63.700 62.300 -0.062 0.000 1.083 328 V CB -1.557 30.224 31.823 -0.070 0.000 0.692 328 V HN 0.337 nan 8.190 nan 0.000 0.468 329 A N 1.984 124.730 122.820 -0.122 0.000 1.897 329 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 329 A C 2.439 180.093 177.584 0.115 0.000 1.181 329 A CA 2.314 54.296 52.037 -0.092 0.000 0.620 329 A CB -1.082 17.645 19.000 -0.454 0.000 0.821 329 A HN 0.748 nan 8.150 nan 0.000 0.443 330 T N -3.767 110.858 114.554 0.119 0.000 3.081 330 T HA 0.184 4.534 4.350 -0.000 0.000 0.255 330 T C 1.182 175.985 174.700 0.172 0.000 1.113 330 T CA 0.863 63.103 62.100 0.233 0.000 1.082 330 T CB 0.053 69.149 68.868 0.379 0.000 0.939 330 T HN 0.074 nan 8.240 nan 0.000 0.506 331 L N 0.451 121.807 121.223 0.222 0.000 2.672 331 L HA 0.508 4.848 4.340 -0.000 0.000 0.236 331 L C 0.698 177.802 176.870 0.390 0.000 1.092 331 L CA 0.231 55.215 54.840 0.239 0.000 0.887 331 L CB 0.380 42.580 42.059 0.235 0.000 1.168 331 L HN 0.133 nan 8.230 nan 0.000 0.502 332 S N 0.173 116.097 115.700 0.373 0.000 2.549 332 S HA 0.543 5.013 4.470 -0.000 0.000 0.297 332 S C -0.559 174.199 174.600 0.263 0.000 1.115 332 S CA -0.886 57.495 58.200 0.302 0.000 1.059 332 S CB 1.660 64.954 63.200 0.156 0.000 1.046 332 S HN 0.326 nan 8.310 nan 0.000 0.506 333 K N 0.000 120.435 120.400 0.059 0.000 2.780 333 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 333 K CA 0.000 56.209 56.287 -0.131 0.000 0.838 333 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543