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_H 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 -0.247 174.579 174.900 -0.123 0.000 1.231 2 G CA 0.111 45.167 45.100 -0.073 0.000 1.608 2 G HN 0.262 nan 8.290 nan 0.000 0.628 3 F N -1.129 118.948 119.950 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 -1.412 56.734 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 1.864 122.361 120.300 0.329 0.000 2.721 4 Y HA -0.012 4.538 4.550 -0.000 0.000 0.329 4 Y C 1.261 177.347 175.900 0.310 0.000 1.211 4 Y CA 0.356 58.625 58.100 0.282 0.000 1.512 4 Y CB -0.508 38.070 38.460 0.196 0.000 1.249 4 Y HN 0.276 nan 8.280 nan 0.000 0.549 5 H N 1.977 120.804 119.070 -0.404 0.000 3.047 5 H HA -0.226 4.330 4.556 -0.000 0.000 0.263 5 H C 0.059 175.280 175.328 -0.179 0.000 1.168 5 H CA 0.899 56.748 56.048 -0.332 0.000 1.152 5 H CB -0.390 29.146 29.762 -0.377 0.000 1.278 5 H HN 0.434 nan 8.280 nan 0.000 0.339 6 K N 1.034 121.477 120.400 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 -0.231 56.106 56.287 0.083 0.000 0.943 6 K CB 0.573 33.284 32.500 0.352 0.000 0.998 6 K HN 0.188 nan 8.250 nan 0.000 0.468 7 H N 0.888 120.093 119.070 0.226 0.000 2.509 7 H HA 0.233 4.789 4.556 -0.000 0.000 0.359 7 H C -0.712 174.942 175.328 0.543 0.000 1.253 7 H CA -0.206 55.990 56.048 0.246 0.000 1.373 7 H CB 0.594 30.404 29.762 0.080 0.000 1.555 7 H HN 0.394 nan 8.280 nan 0.000 0.586 8 F N 2.010 122.291 119.950 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 -0.162 39.131 39.000 0.488 0.000 1.419 8 F HN 0.287 nan 8.300 nan 0.000 0.514 9 L N 3.107 124.379 121.223 0.082 0.000 2.362 9 L HA 0.270 4.610 4.340 -0.000 0.000 0.204 9 L C 0.158 176.950 176.870 -0.129 0.000 1.060 9 L CA 0.161 55.011 54.840 0.016 0.000 0.827 9 L CB -0.031 42.023 42.059 -0.009 0.000 1.027 9 L HN 0.297 nan 8.230 nan 0.000 0.474 10 K N -1.074 119.151 120.400 -0.293 0.000 2.536 10 K HA 0.357 4.676 4.320 -0.000 0.000 0.269 10 K C 0.144 176.515 176.600 -0.382 0.000 0.965 10 K CA -0.773 55.240 56.287 -0.457 0.000 0.860 10 K CB 2.105 34.120 32.500 -0.809 0.000 1.423 10 K HN -0.180 nan 8.250 nan 0.000 0.438 11 L N 1.007 122.035 121.223 -0.324 0.000 2.141 11 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 11 L C 1.934 178.789 176.870 -0.025 0.000 1.094 11 L CA 1.122 55.888 54.840 -0.125 0.000 0.763 11 L CB -0.351 41.651 42.059 -0.096 0.000 0.908 11 L HN 0.605 nan 8.230 nan 0.000 0.437 12 L N -0.271 120.854 121.223 -0.162 0.000 2.633 12 L HA -0.147 4.192 4.340 -0.000 0.000 0.235 12 L C 0.960 177.731 176.870 -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 -0.536 119.714 120.400 -0.251 0.000 2.328 13 D HA 0.097 4.737 4.640 -0.000 0.000 0.226 13 D C -0.158 175.688 176.300 -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 40.564 40.800 -0.547 0.000 0.912 13 D HN 0.052 nan 8.370 nan 0.000 0.521 14 F N 0.039 119.951 119.950 -0.063 0.000 2.563 14 F HA 0.284 4.810 4.527 -0.000 0.000 0.316 14 F C 0.927 176.714 175.800 -0.022 0.000 1.076 14 F CA -1.260 56.731 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 -0.846 113.809 114.554 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 1.260 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 -0.105 nan 4.420 nan 0.000 0.216 16 P C 1.662 179.021 177.300 0.099 0.000 1.150 16 P CA 1.565 64.714 63.100 0.081 0.000 0.843 16 P CB -0.269 31.468 31.700 0.062 0.000 0.787 17 A N -0.368 122.505 122.820 0.089 0.000 1.933 17 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 17 A C 2.152 179.815 177.584 0.132 0.000 1.175 17 A CA 1.630 53.723 52.037 0.093 0.000 0.628 17 A CB -1.099 17.939 19.000 0.063 0.000 0.814 17 A HN 0.179 nan 8.150 nan 0.000 0.444 18 E N -0.814 119.477 120.200 0.151 0.000 2.072 18 E HA -0.167 4.183 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 1.158 57.708 56.400 0.251 0.000 0.801 18 E CB -0.240 29.590 29.700 0.218 0.000 0.750 18 E HN 0.510 nan 8.360 nan 0.000 0.452 19 L N 1.647 123.006 121.223 0.227 0.000 2.079 19 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 19 L C 1.773 178.703 176.870 0.101 0.000 1.081 19 L CA 1.674 56.592 54.840 0.130 0.000 0.752 19 L CB -0.373 41.737 42.059 0.086 0.000 0.896 19 L HN 0.087 nan 8.230 nan 0.000 0.433 20 N N -1.410 117.366 118.700 0.127 0.000 2.270 20 N HA -0.157 4.582 4.740 -0.000 0.000 0.181 20 N C 1.925 177.498 175.510 0.104 0.000 1.016 20 N CA 1.146 54.271 53.050 0.125 0.000 0.870 20 N CB 0.209 38.776 38.487 0.133 0.000 0.979 20 N HN 0.434 nan 8.380 nan 0.000 0.431 21 S N 0.675 116.456 115.700 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 0.524 58.804 58.200 0.134 0.000 0.988 21 S CB -0.183 63.175 63.200 0.263 0.000 0.838 21 S HN 0.181 nan 8.310 nan 0.000 0.462 22 L N 1.266 122.493 121.223 0.006 0.000 2.017 22 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 22 L C 2.147 178.930 176.870 -0.145 0.000 1.073 22 L CA 1.530 56.249 54.840 -0.201 0.000 0.745 22 L CB -0.963 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 -0.705 120.482 121.223 -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 -1.200 118.595 119.800 -0.009 0.000 2.079 24 Q HA -0.222 4.117 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 1.612 57.407 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 0.727 121.911 121.223 -0.065 0.000 2.046 25 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 25 L C 2.181 178.990 176.870 -0.102 0.000 1.077 25 L CA 2.203 56.991 54.840 -0.087 0.000 0.747 25 L CB -0.883 41.100 42.059 -0.127 0.000 0.896 25 L HN 0.220 nan 8.230 nan 0.000 0.432 26 A N -0.205 122.543 122.820 -0.120 0.000 1.883 26 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 26 A C 2.479 180.003 177.584 -0.101 0.000 1.186 26 A CA 2.086 54.054 52.037 -0.114 0.000 0.624 26 A CB -1.309 17.621 19.000 -0.117 0.000 0.822 26 A HN 0.607 nan 8.150 nan 0.000 0.444 27 A N -0.389 122.378 122.820 -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 -0.102 0.000 1.175 27 A CA 2.029 54.008 52.037 -0.097 0.000 0.628 27 A CB -0.433 18.531 19.000 -0.061 0.000 0.814 27 A HN 0.603 nan 8.150 nan 0.000 0.444 28 K N -0.790 119.562 120.400 -0.080 0.000 2.001 28 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 28 K C 1.785 178.340 176.600 -0.076 0.000 1.048 28 K CA 1.354 57.600 56.287 -0.068 0.000 0.932 28 K CB -0.314 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 2.172 123.350 121.223 -0.076 0.000 2.127 29 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 29 L C 2.449 179.276 176.870 -0.071 0.000 1.089 29 L CA 1.712 56.517 54.840 -0.059 0.000 0.757 29 L CB -0.657 41.370 42.059 -0.053 0.000 0.899 29 L HN 0.257 nan 8.230 nan 0.000 0.434 30 K N -0.749 119.538 120.400 -0.188 0.000 2.002 30 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 30 K C 2.071 178.525 176.600 -0.244 0.000 1.048 30 K CA 1.408 57.422 56.287 -0.454 0.000 0.930 30 K CB -0.145 31.930 32.500 -0.708 0.000 0.714 30 K HN 0.263 nan 8.250 nan 0.000 0.438 31 A N 1.304 124.022 122.820 -0.171 0.000 1.933 31 A HA -0.190 4.129 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 2.124 54.097 52.037 -0.106 0.000 0.628 31 A CB -0.652 18.297 19.000 -0.085 0.000 0.814 31 A HN 0.437 nan 8.150 nan 0.000 0.444 32 D N -0.720 119.647 120.400 -0.056 0.000 2.144 32 D HA -0.114 4.526 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 1.413 55.394 54.000 -0.031 0.000 0.834 32 D CB -0.133 40.652 40.800 -0.025 0.000 0.955 32 D HN 0.539 nan 8.370 nan 0.000 0.465 33 K N 0.600 120.993 120.400 -0.011 0.000 2.097 33 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 33 K C 1.740 178.346 176.600 0.010 0.000 1.050 33 K CA 0.919 57.215 56.287 0.016 0.000 0.938 33 K CB 0.192 32.730 32.500 0.062 0.000 0.718 33 K HN -0.007 nan 8.250 nan 0.000 0.442 34 K N -0.186 120.209 120.400 -0.007 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 1.272 57.554 56.287 -0.008 0.000 0.938 34 K CB 0.043 32.527 32.500 -0.026 0.000 0.718 34 K HN -0.016 nan 8.250 nan 0.000 0.442 35 S N -0.390 115.300 115.700 -0.017 0.000 2.515 35 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 35 S C 1.262 175.857 174.600 -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 1.592 110.390 108.800 -0.004 0.000 2.162 36 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.260 36 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.260 36 G C 0.514 175.414 174.900 -0.000 0.000 0.976 36 G CA 0.312 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 0.789 121.187 120.400 -0.004 0.000 2.596 37 K HA 0.184 4.504 4.320 -0.000 0.000 0.211 37 K C 0.617 177.215 176.600 -0.003 0.000 1.046 37 K CA -0.200 56.085 56.287 -0.004 0.000 1.202 37 K CB 0.358 32.853 32.500 -0.008 0.000 0.925 37 K HN 0.713 nan 8.250 nan 0.000 0.486 38 E N 2.196 122.396 120.200 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 0.050 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 3.476 123.678 120.200 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 30.628 29.700 0.006 0.000 1.078 39 E HN 0.587 nan 8.360 nan 0.000 0.396 40 A N 4.690 127.522 122.820 0.019 0.000 2.520 40 A HA 0.048 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 0.072 52.125 52.037 0.027 0.000 0.761 40 A CB 0.550 19.571 19.000 0.036 0.000 1.004 40 A HN 0.715 nan 8.150 nan 0.000 0.499 41 K N 1.384 121.804 120.400 0.033 0.000 2.424 41 K HA 0.323 4.643 4.320 -0.000 0.000 0.198 41 K C 0.804 177.442 176.600 0.062 0.000 1.190 41 K CA 0.624 56.937 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 1.865 123.127 121.223 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 -0.169 54.724 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 0.929 115.531 114.554 0.080 0.000 2.905 43 T HA 0.157 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 1.180 63.327 62.100 0.078 0.000 1.151 43 T CB 0.748 69.653 68.868 0.061 0.000 0.987 43 T HN 0.713 nan 8.240 nan 0.000 0.535 44 G N 2.800 111.652 108.800 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 0.110 175.067 174.900 0.096 0.000 0.983 44 G CA -0.084 45.066 45.100 0.082 0.000 0.676 44 G HN 0.580 nan 8.290 nan 0.000 0.528 45 K N 0.748 121.219 120.400 0.119 0.000 2.156 45 K HA 0.393 4.712 4.320 -0.000 0.000 0.271 45 K C -0.085 176.615 176.600 0.166 0.000 0.995 45 K CA -0.621 55.751 56.287 0.141 0.000 0.890 45 K CB 0.937 33.535 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 -0.391 175.368 175.510 0.415 0.000 1.024 46 N CA -0.465 52.734 53.050 0.247 0.000 0.894 46 N CB 1.634 40.195 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 60.596 61.300 0.312 0.000 1.098 47 I CB 1.842 40.036 38.000 0.323 0.000 1.266 47 I HN 0.411 nan 8.210 nan 0.000 0.434 48 A N 7.436 129.991 122.820 -0.441 0.000 2.316 48 A HA 0.797 5.116 4.320 -0.000 0.000 0.284 48 A C -0.528 176.913 177.584 -0.239 0.000 1.115 48 A CA -0.328 51.315 52.037 -0.656 0.000 0.812 48 A CB 0.476 18.812 19.000 -1.105 0.000 1.064 48 A HN 0.731 nan 8.150 nan 0.000 0.489 49 L N 3.649 124.814 121.223 -0.096 0.000 2.401 49 L HA 0.345 4.685 4.340 -0.000 0.000 0.263 49 L C -0.830 176.076 176.870 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 2.787 123.292 120.570 -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 0.303 61.542 61.300 -0.102 0.000 1.372 50 I CB 0.330 38.338 38.000 0.013 0.000 1.408 50 I HN 0.341 nan 8.210 nan 0.000 0.516 51 F N 5.415 125.275 119.950 -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 1.360 40.406 39.000 0.076 0.000 1.165 51 F HN 0.481 nan 8.300 nan 0.000 0.442 52 E N 1.936 122.064 120.200 -0.119 0.000 2.431 52 E HA 0.086 4.436 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 0.337 56.743 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 0.980 121.322 120.400 -0.097 0.000 2.238 53 K HA 0.210 4.530 4.320 -0.000 0.000 0.239 53 K C -0.471 176.182 176.600 0.088 0.000 0.987 53 K CA -0.852 55.388 56.287 -0.078 0.000 0.857 53 K CB 1.322 33.679 32.500 -0.237 0.000 1.154 53 K HN -0.135 nan 8.250 nan 0.000 0.439 54 D N 0.548 120.991 120.400 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 0.522 54.572 54.000 0.083 0.000 0.927 54 D CB 1.275 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 4.746 4.470 -0.000 0.000 0.290 55 S C -0.036 174.515 174.600 -0.081 0.000 1.123 55 S CA -0.573 57.634 58.200 0.011 0.000 0.894 55 S CB 1.297 64.561 63.200 0.107 0.000 1.095 55 S HN 0.338 nan 8.310 nan 0.000 0.450 56 T N 3.999 118.535 114.554 -0.030 0.000 3.234 56 T HA 0.199 4.549 4.350 -0.000 0.000 0.235 56 T C 1.803 176.487 174.700 -0.028 0.000 0.971 56 T CA 0.222 62.291 62.100 -0.052 0.000 1.292 56 T CB -0.302 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 1.145 121.659 120.500 0.024 0.000 2.103 57 R HA -0.090 4.250 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 2.161 58.285 56.100 0.039 0.000 0.925 57 R CB -1.035 29.301 30.300 0.061 0.000 0.842 57 R HN 0.285 nan 8.270 nan 0.000 0.430 58 T N 0.747 115.395 114.554 0.157 0.000 2.665 58 T HA -0.248 4.101 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 1.968 64.248 62.100 0.298 0.000 1.151 58 T CB -0.303 68.823 68.868 0.429 0.000 0.862 58 T HN 0.271 nan 8.240 nan 0.000 0.438 59 R N 0.877 121.473 120.500 0.160 0.000 2.070 59 R HA -0.041 4.298 4.340 -0.000 0.000 0.232 59 R C 2.502 178.788 176.300 -0.024 0.000 1.138 59 R CA 2.007 58.059 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 0.347 119.602 119.300 -0.075 0.000 2.413 60 C HA -0.055 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 1.347 60.324 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 0.348 116.018 115.700 -0.049 0.000 2.359 61 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 61 S C 1.486 175.965 174.600 -0.202 0.000 1.035 61 S CA 1.661 59.775 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 1.894 121.796 119.950 -0.080 0.000 2.171 62 F HA -0.066 4.460 4.527 -0.000 0.000 0.300 62 F C 2.513 178.201 175.800 -0.188 0.000 1.090 62 F CA 1.050 58.993 58.000 -0.094 0.000 1.293 62 F CB -0.269 38.755 39.000 0.039 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 -0.191 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 1.521 57.694 56.400 -0.378 0.000 0.802 63 E CB -0.885 28.666 29.700 -0.249 0.000 0.759 63 E HN 0.295 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 2.235 178.262 176.094 -0.111 0.000 1.047 64 V CA 2.097 64.353 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 -0.032 122.678 122.820 -0.183 0.000 1.940 65 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 65 A C 2.436 179.938 177.584 -0.137 0.000 1.176 65 A CA 2.340 54.266 52.037 -0.184 0.000 0.631 65 A CB -1.020 17.802 19.000 -0.296 0.000 0.814 65 A HN 0.907 nan 8.150 nan 0.000 0.446 66 A N -1.337 121.383 122.820 -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 -0.763 18.160 19.000 -0.129 0.000 0.819 66 A HN 0.526 nan 8.150 nan 0.000 0.442 67 Y N 1.025 121.342 120.300 0.029 0.000 2.274 67 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 67 Y C 2.124 178.032 175.900 0.013 0.000 1.145 67 Y CA 0.862 58.977 58.100 0.026 0.000 1.203 67 Y CB -0.725 37.746 38.460 0.018 0.000 0.984 67 Y HN 0.342 nan 8.280 nan 0.000 0.533 68 D N -0.579 119.906 120.400 0.142 0.000 2.117 68 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 68 D C 1.757 178.092 176.300 0.058 0.000 0.982 68 D CA 1.083 55.129 54.000 0.077 0.000 0.828 68 D CB -0.287 40.532 40.800 0.032 0.000 0.967 68 D HN 0.233 nan 8.370 nan 0.000 0.464 69 Q N -0.385 119.442 119.800 0.045 0.000 2.466 69 Q HA 0.207 4.546 4.340 -0.000 0.000 0.210 69 Q C 0.872 176.912 176.000 0.067 0.000 0.961 69 Q CA 0.558 56.384 55.803 0.038 0.000 0.953 69 Q CB -0.124 28.620 28.738 0.010 0.000 1.011 69 Q HN 0.321 nan 8.270 nan 0.000 0.516 70 G N -1.395 107.463 108.800 0.095 0.000 2.143 70 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 70 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 70 G C 0.139 175.116 174.900 0.128 0.000 0.991 70 G CA 0.197 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 -0.839 122.070 122.820 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 -0.299 51.836 52.037 0.164 0.000 0.836 71 A CB 0.898 19.985 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 -1.044 175.413 176.300 0.262 0.000 1.022 72 R CA -0.447 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 0.444 nan 8.270 nan 0.000 0.494 73 V N 0.252 120.337 119.914 0.285 0.000 2.823 73 V HA 0.547 4.667 4.120 -0.000 0.000 0.312 73 V C -0.836 175.408 176.094 0.251 0.000 1.072 73 V CA -0.549 61.884 62.300 0.222 0.000 0.937 73 V CB 2.625 34.497 31.823 0.082 0.000 1.013 73 V HN 0.768 nan 8.190 nan 0.000 0.430 74 T N 3.708 118.393 114.554 0.218 0.000 2.864 74 T HA 0.341 4.691 4.350 -0.000 0.000 0.299 74 T C -1.220 173.584 174.700 0.173 0.000 1.011 74 T CA -0.179 62.044 62.100 0.205 0.000 0.975 74 T CB 0.495 69.508 68.868 0.243 0.000 0.962 74 T HN 0.512 nan 8.240 nan 0.000 0.448 75 Y N 5.614 125.959 120.300 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 0.319 38.800 38.460 0.034 0.000 1.136 75 Y HN 0.348 nan 8.280 nan 0.000 0.517 76 L N 7.954 128.995 121.223 -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 -0.508 0.000 1.109 76 L CA -0.294 54.350 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 3.913 112.170 108.800 -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 -0.344 176.975 177.300 0.033 0.000 1.229 78 P CA 0.303 63.433 63.100 0.050 0.000 0.780 78 P CB 0.364 32.122 31.700 0.097 0.000 0.808 79 S N 2.584 118.302 115.700 0.030 0.000 3.459 79 S HA -0.045 4.425 4.470 -0.000 0.000 0.622 79 S C 0.989 175.593 174.600 0.006 0.000 0.790 79 S CA 0.880 59.095 58.200 0.025 0.000 1.329 79 S CB -1.447 61.777 63.200 0.040 0.000 1.315 79 S HN 0.936 nan 8.310 nan 0.000 0.683 80 G N 1.657 110.454 108.800 -0.005 0.000 4.187 80 G HA2 0.270 4.230 3.960 -0.000 0.000 0.174 80 G HA3 0.270 4.230 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 0.813 175.412 174.600 -0.002 0.000 1.125 81 S CA -0.576 57.618 58.200 -0.009 0.000 1.013 81 S CB 1.276 64.465 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 0.073 4.413 4.340 -0.000 0.000 0.204 82 Q C 1.769 177.753 176.000 -0.027 0.000 0.944 82 Q CA 0.305 56.098 55.803 -0.016 0.000 0.908 82 Q CB -0.513 28.209 28.738 -0.026 0.000 1.002 82 Q HN 0.612 nan 8.270 nan 0.000 0.493 83 I N 1.292 121.852 120.570 -0.016 0.000 2.567 83 I HA -0.115 4.055 4.170 -0.000 0.000 0.257 83 I C 1.912 178.078 176.117 0.082 0.000 1.184 83 I CA 1.202 62.499 61.300 -0.005 0.000 1.451 83 I CB -0.662 37.347 38.000 0.016 0.000 1.089 83 I HN 0.127 nan 8.210 nan 0.000 0.441 84 G N -0.225 108.629 108.800 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 0.270 175.326 174.900 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 -2.151 116.921 119.070 0.005 0.000 6.223 85 H HA -0.024 4.532 4.556 -0.000 0.000 0.881 85 H C 0.000 175.321 175.328 -0.011 0.000 1.981 85 H CA 0.575 56.618 56.048 -0.008 0.000 1.408 85 H CB -0.515 29.238 29.762 -0.015 0.000 4.658 85 H HN 0.362 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 -0.658 175.881 176.600 -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 0.504 120.579 120.200 -0.208 0.000 2.343 87 E HA 0.311 4.661 4.350 -0.000 0.000 0.278 87 E C -1.376 175.024 176.600 -0.332 0.000 0.910 87 E CA -0.599 55.677 56.400 -0.208 0.000 0.757 87 E CB 2.092 31.706 29.700 -0.145 0.000 1.218 87 E HN 0.069 nan 8.360 nan 0.000 0.435 88 S N 3.554 119.113 115.700 -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 -0.418 57.648 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 2.189 122.652 120.570 -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 1.346 121.624 120.400 -0.204 0.000 2.063 90 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 90 K C 1.692 178.128 176.600 -0.274 0.000 1.048 90 K CA 2.112 58.190 56.287 -0.350 0.000 0.928 90 K CB 0.008 32.206 32.500 -0.504 0.000 0.713 90 K HN 0.291 nan 8.250 nan 0.000 0.442 91 D N -0.183 120.095 120.400 -0.204 0.000 2.117 91 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 91 D C 1.839 178.080 176.300 -0.097 0.000 0.982 91 D CA 1.338 55.253 54.000 -0.142 0.000 0.828 91 D CB -0.545 40.181 40.800 -0.122 0.000 0.967 91 D HN 0.225 nan 8.370 nan 0.000 0.464 92 T N 0.901 115.394 114.554 -0.102 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 1.643 63.702 62.100 -0.069 0.000 1.144 92 T CB -0.311 68.510 68.868 -0.078 0.000 0.864 92 T HN 0.207 nan 8.240 nan 0.000 0.444 93 A N 1.881 124.667 122.820 -0.056 0.000 1.845 93 A HA -0.136 4.184 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 1.556 53.577 52.037 -0.026 0.000 0.616 93 A CB -0.593 18.408 19.000 0.001 0.000 0.832 93 A HN 0.425 nan 8.150 nan 0.000 0.443 94 R N -0.750 119.754 120.500 0.006 0.000 2.159 94 R HA -0.083 4.257 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 -0.487 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 1.116 121.038 119.914 0.012 0.000 2.273 95 V HA -0.176 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 1.462 63.779 62.300 0.029 0.000 1.013 95 V CB -0.323 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 0.558 121.832 121.223 0.085 0.000 2.127 96 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 96 L C 2.579 179.567 176.870 0.196 0.000 1.089 96 L CA 1.672 56.620 54.840 0.181 0.000 0.757 96 L CB -1.160 40.945 42.059 0.077 0.000 0.899 96 L HN 0.508 nan 8.230 nan 0.000 0.434 97 G N -0.325 108.532 108.800 0.096 0.000 2.448 97 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 97 G HA3 -0.206 3.754 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 0.169 45.315 45.100 0.076 0.000 0.766 97 G HN 0.189 nan 8.290 nan 0.000 0.552 98 R N -0.413 120.124 120.500 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 0.619 56.739 56.100 0.034 0.000 0.991 98 R CB -0.315 30.000 30.300 0.026 0.000 0.883 98 R HN 0.453 nan 8.270 nan 0.000 0.457 99 M N -1.645 117.954 119.600 -0.002 0.000 2.800 99 M HA 0.128 4.607 4.480 -0.000 0.000 0.257 99 M C -0.021 176.094 176.300 -0.307 0.000 1.309 99 M CA 0.589 55.782 55.300 -0.179 0.000 1.202 99 M CB 0.269 32.698 32.600 -0.286 0.000 1.273 99 M HN -0.156 nan 8.290 nan 0.000 0.528 100 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 1.020 176.928 175.900 0.013 0.000 1.259 100 Y CA -0.690 57.424 58.100 0.023 0.000 1.302 100 Y CB 0.549 39.015 38.460 0.011 0.000 1.314 100 Y HN 0.003 nan 8.280 nan 0.000 0.509 101 D N -0.101 120.424 120.400 0.208 0.000 2.366 101 D HA 0.210 4.850 4.640 -0.000 0.000 0.205 101 D C 0.380 176.705 176.300 0.042 0.000 1.022 101 D CA 0.604 54.677 54.000 0.121 0.000 0.868 101 D CB 0.838 41.729 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 -1.610 173.088 174.900 -0.336 0.000 1.450 102 G CA -0.601 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 4.538 4.170 -0.000 0.000 0.290 103 I C -0.437 175.450 176.117 -0.383 0.000 1.088 103 I CA -0.789 60.268 61.300 -0.404 0.000 1.047 103 I CB 2.472 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 4.994 124.680 119.800 -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 30.949 28.738 -0.580 0.000 1.279 104 Q HN 0.606 nan 8.270 nan 0.000 0.444 105 Y N 2.379 122.503 120.300 -0.293 0.000 2.354 105 Y HA 0.444 4.994 4.550 -0.000 0.000 0.330 105 Y C -1.333 174.364 175.900 -0.340 0.000 1.011 105 Y CA -0.833 57.084 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 3.968 123.712 120.500 -1.259 0.000 2.445 106 R HA 0.840 5.179 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 0.095 55.609 56.100 -0.976 0.000 0.862 106 R CB 1.356 31.130 30.300 -0.877 0.000 1.144 106 R HN 0.949 nan 8.270 nan 0.000 0.447 107 G N 2.002 110.360 108.800 -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 -0.207 0.000 1.221 107 G CA -0.627 44.200 45.100 -0.454 0.000 0.900 107 G HN 0.354 nan 8.290 nan 0.000 0.483 108 Y N 1.423 121.790 120.300 0.112 0.000 2.593 108 Y HA 0.559 5.108 4.550 -0.000 0.000 0.331 108 Y C 0.799 176.747 175.900 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 2.517 111.423 108.800 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 0.273 175.241 174.900 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 1.023 120.879 119.800 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 2.360 58.223 55.803 0.100 0.000 0.869 110 Q CB 0.045 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 0.539 120.755 120.200 0.026 0.000 2.070 111 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 111 E C 2.011 178.585 176.600 -0.043 0.000 1.004 111 E CA 1.256 57.654 56.400 -0.002 0.000 0.805 111 E CB -0.268 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 0.881 121.415 120.570 -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 1.151 62.345 61.300 -0.177 0.000 1.317 112 I CB -1.287 36.602 38.000 -0.185 0.000 1.031 112 I HN 0.103 nan 8.210 nan 0.000 0.401 113 V N 0.827 120.543 119.914 -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 -0.686 119.431 120.200 -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 58.002 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 0.565 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 -0.176 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 0.066 4.405 4.340 -0.000 0.000 0.209 116 L C 2.505 179.276 176.870 -0.166 0.000 1.083 116 L CA 1.693 56.443 54.840 -0.152 0.000 0.752 116 L CB -0.776 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 -1.267 121.386 122.820 -0.278 0.000 1.968 117 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 117 A C 2.136 179.546 177.584 -0.291 0.000 1.169 117 A CA 1.272 53.017 52.037 -0.488 0.000 0.638 117 A CB -0.444 18.032 19.000 -0.872 0.000 0.812 117 A HN 0.559 nan 8.150 nan 0.000 0.446 118 E N -1.275 118.789 120.200 -0.226 0.000 2.051 118 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 118 E C 1.533 177.920 176.600 -0.356 0.000 0.991 118 E CA 1.567 57.778 56.400 -0.315 0.000 0.799 118 E CB -0.249 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 -0.303 119.958 120.300 -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 0.501 58.573 58.100 -0.048 0.000 1.262 119 Y CB -0.042 38.383 38.460 -0.058 0.000 1.043 119 Y HN 0.027 nan 8.280 nan 0.000 0.553 120 A N 0.048 122.909 122.820 0.068 0.000 1.969 120 A HA -0.107 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 53.060 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 -2.077 118.449 120.500 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 57.162 56.100 0.051 0.000 0.929 121 R CB -2.576 27.757 30.300 0.055 0.000 1.402 121 R HN 0.960 nan 8.270 nan 0.000 0.540 122 V N -4.195 115.701 119.914 -0.030 0.000 3.078 122 V HA 0.689 4.809 4.120 -0.000 0.000 0.311 122 V C -2.588 173.375 176.094 -0.218 0.000 1.138 122 V CA -2.631 59.562 62.300 -0.177 0.000 1.007 122 V CB 2.261 34.005 31.823 -0.132 0.000 1.045 122 V HN -0.205 nan 8.190 nan 0.000 0.432 123 P HA 0.245 nan 4.420 nan 0.000 0.264 123 P C -0.750 176.203 177.300 -0.578 0.000 1.193 123 P CA 0.295 63.184 63.100 -0.352 0.000 0.763 123 P CB 0.614 32.136 31.700 -0.296 0.000 0.810 124 V N 5.002 124.806 119.914 -0.184 0.000 2.448 124 V HA 0.401 4.521 4.120 -0.000 0.000 0.295 124 V C -0.444 175.497 176.094 -0.255 0.000 1.025 124 V CA -0.516 61.521 62.300 -0.438 0.000 0.859 124 V CB 1.282 32.903 31.823 -0.336 0.000 0.988 124 V HN 0.544 nan 8.190 nan 0.000 0.431 125 W N 2.336 123.730 121.300 0.158 0.000 2.573 125 W HA 0.429 5.088 4.660 -0.000 0.000 0.326 125 W C 0.053 176.688 176.519 0.193 0.000 1.049 125 W CA -1.362 56.135 57.345 0.254 0.000 1.220 125 W CB 1.240 30.875 29.460 0.292 0.000 1.373 125 W HN 0.530 nan 8.180 nan 0.000 0.507 126 N N 0.992 119.977 118.700 0.476 0.000 2.415 126 N HA 0.199 4.939 4.740 -0.000 0.000 0.246 126 N C 1.091 176.802 175.510 0.334 0.000 1.078 126 N CA 0.089 53.338 53.050 0.331 0.000 0.942 126 N CB 1.048 39.705 38.487 0.283 0.000 1.140 126 N HN 0.578 nan 8.380 nan 0.000 0.501 127 G N 2.622 111.520 108.800 0.163 0.000 2.598 127 G HA2 0.148 4.108 3.960 -0.000 0.000 0.215 127 G HA3 0.148 4.108 3.960 -0.000 0.000 0.215 127 G C 0.277 175.254 174.900 0.128 0.000 1.131 127 G CA 0.309 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 -1.690 119.571 121.223 0.065 0.000 5.602 128 L HA 0.175 4.515 4.340 -0.000 0.000 0.233 128 L C -1.028 175.788 176.870 -0.090 0.000 1.128 128 L CA -0.242 54.549 54.840 -0.081 0.000 0.716 128 L CB -0.018 41.797 42.059 -0.407 0.000 1.411 128 L HN 0.097 nan 8.230 nan 0.000 0.183 129 T N 1.637 116.183 114.554 -0.013 0.000 2.858 129 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 129 T C 0.630 175.301 174.700 -0.047 0.000 1.052 129 T CA -0.137 61.975 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 -0.038 4.701 4.740 -0.000 0.000 0.183 130 N C 1.317 176.744 175.510 -0.137 0.000 1.016 130 N CA 1.297 54.308 53.050 -0.065 0.000 0.866 130 N CB -0.007 38.474 38.487 -0.010 0.000 0.980 130 N HN 0.537 nan 8.380 nan 0.000 0.430 131 E N -1.122 118.960 120.200 -0.197 0.000 2.162 131 E HA 0.206 4.556 4.350 -0.000 0.000 0.193 131 E C -0.123 176.004 176.600 -0.788 0.000 0.953 131 E CA 0.497 56.592 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 0.122 nan 8.360 nan 0.000 0.470 132 F N -1.170 118.786 119.950 0.011 0.000 2.639 132 F HA 0.510 5.037 4.527 -0.000 0.000 0.339 132 F C 0.093 175.959 175.800 0.110 0.000 1.071 132 F CA -0.943 57.076 58.000 0.031 0.000 0.994 132 F CB 1.409 40.418 39.000 0.014 0.000 1.341 132 F HN -0.116 nan 8.300 nan 0.000 0.498 133 H N 1.420 120.623 119.070 0.222 0.000 3.225 133 H HA 0.250 4.805 4.556 -0.000 0.000 0.205 133 H C -2.408 173.009 175.328 0.148 0.000 1.314 133 H CA -2.185 53.948 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 1.136 64.308 63.100 0.120 0.000 0.832 134 P CB 0.423 32.058 31.700 -0.107 0.000 0.787 135 T N -0.521 114.219 114.554 0.310 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 -0.082 0.000 1.042 135 T CA 1.908 64.103 62.100 0.159 0.000 1.140 135 T CB -0.537 68.460 68.868 0.216 0.000 0.864 135 T HN 0.080 nan 8.240 nan 0.000 0.455 136 Q N 0.362 119.966 119.800 -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 27.630 28.738 -0.708 0.000 0.904 136 Q HN 0.352 nan 8.270 nan 0.000 0.420 137 L N 0.154 121.295 121.223 -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 56.195 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 -0.242 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 -0.628 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 -0.305 120.052 120.400 -0.070 0.000 2.149 140 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 140 D C 1.807 178.045 176.300 -0.102 0.000 0.990 140 D CA 1.028 54.980 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 0.551 121.715 121.223 -0.099 0.000 2.017 141 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 141 L C 2.382 179.315 176.870 0.104 0.000 1.073 141 L CA 1.043 55.822 54.840 -0.102 0.000 0.745 141 L CB -0.889 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 -1.279 119.978 121.223 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 56.985 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 -0.530 114.026 114.554 0.004 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 1.945 64.044 62.100 -0.001 0.000 1.139 143 T CB -0.237 68.565 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 1.401 56.569 55.300 -0.221 0.000 1.119 144 M CB -0.345 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 4.170 4.340 -0.000 0.000 0.199 145 Q C 1.490 177.527 176.000 0.063 0.000 0.966 145 Q CA 1.286 57.122 55.803 0.056 0.000 0.845 145 Q CB 0.132 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 4.213 4.350 -0.000 0.000 0.194 146 E C 1.505 178.132 176.600 0.045 0.000 0.996 146 E CA 0.547 56.987 56.400 0.067 0.000 0.840 146 E CB 0.100 29.849 29.700 0.080 0.000 0.772 146 E HN 0.513 nan 8.360 nan 0.000 0.491 147 H N -0.806 118.321 119.070 0.096 0.000 2.575 147 H HA 0.205 4.761 4.556 -0.000 0.000 0.267 147 H C 0.312 175.721 175.328 0.134 0.000 0.966 147 H CA 0.366 56.494 56.048 0.134 0.000 1.165 147 H CB 0.799 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 2.471 123.825 121.223 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 1.880 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 0.883 32.561 31.700 -0.037 0.000 0.977 150 G N 0.015 108.781 108.800 -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 -0.106 174.760 174.900 -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 0.202 120.552 120.400 -0.084 0.000 2.413 151 K HA 0.689 5.008 4.320 -0.000 0.000 0.257 151 K C 0.450 176.943 176.600 -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 2.318 125.057 122.820 -0.134 0.000 2.366 152 A HA 0.254 4.573 4.320 -0.000 0.000 0.249 152 A C 0.691 178.184 177.584 -0.151 0.000 1.084 152 A CA -0.089 51.843 52.037 -0.174 0.000 0.794 152 A CB -0.028 18.944 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 1.845 59.877 58.000 0.054 0.000 1.326 153 F CB -0.400 38.623 39.000 0.039 0.000 1.027 153 F HN 0.792 nan 8.300 nan 0.000 0.497 154 N N 0.618 119.441 118.700 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 1.046 54.175 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 0.028 176.678 176.600 0.082 0.000 1.049 155 E CA 0.007 56.443 56.400 0.060 0.000 0.870 155 E CB 0.281 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 0.490 120.172 119.600 0.137 0.000 2.404 156 M HA 0.243 4.723 4.480 -0.000 0.000 0.338 156 M C -0.427 175.980 176.300 0.178 0.000 1.150 156 M CA -0.186 55.224 55.300 0.185 0.000 1.016 156 M CB 2.179 34.968 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 4.903 4.350 -0.000 0.000 0.288 157 T C -1.176 173.651 174.700 0.211 0.000 0.994 157 T CA -0.529 61.657 62.100 0.143 0.000 0.951 157 T CB 0.759 69.679 68.868 0.086 0.000 0.933 157 T HN 0.391 nan 8.240 nan 0.000 0.447 158 L N 5.714 127.069 121.223 0.220 0.000 2.313 158 L HA 0.722 5.062 4.340 -0.000 0.000 0.283 158 L C -0.921 176.073 176.870 0.206 0.000 1.013 158 L CA -0.548 54.453 54.840 0.269 0.000 0.816 158 L CB 1.286 43.488 42.059 0.238 0.000 1.236 158 L HN 0.391 nan 8.230 nan 0.000 0.419 159 V N 5.559 125.613 119.914 0.233 0.000 2.483 159 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 159 V C -1.173 175.082 176.094 0.267 0.000 1.035 159 V CA -0.543 61.882 62.300 0.208 0.000 0.896 159 V CB 1.462 33.391 31.823 0.177 0.000 0.986 159 V HN 0.693 nan 8.190 nan 0.000 0.447 160 Y N 4.514 124.874 120.300 0.100 0.000 2.447 160 Y HA 0.732 5.282 4.550 -0.000 0.000 0.325 160 Y C 0.247 176.218 175.900 0.119 0.000 0.976 160 Y CA -0.556 57.593 58.100 0.082 0.000 1.280 160 Y CB 0.824 39.255 38.460 -0.050 0.000 1.104 160 Y HN 0.784 nan 8.280 nan 0.000 0.486 161 A N 3.825 126.487 122.820 -0.264 0.000 2.249 161 A HA 0.860 5.180 4.320 -0.000 0.000 0.281 161 A C 0.849 178.193 177.584 -0.399 0.000 1.127 161 A CA 0.317 52.273 52.037 -0.134 0.000 0.833 161 A CB -0.436 18.633 19.000 0.115 0.000 1.140 161 A HN 1.805 nan 8.150 nan 0.000 0.502 162 G N -0.649 108.099 108.800 -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 -0.404 174.467 174.900 -0.048 0.000 1.327 162 G CA 0.248 45.340 45.100 -0.014 0.000 0.898 162 G HN 1.408 nan 8.290 nan 0.000 0.551 163 D N 1.111 121.571 120.400 0.099 0.000 2.357 163 D HA 0.538 5.177 4.640 -0.000 0.000 0.265 163 D C 1.332 177.783 176.300 0.251 0.000 1.334 163 D CA 1.061 55.124 54.000 0.105 0.000 0.984 163 D CB 0.387 41.253 40.800 0.110 0.000 1.077 163 D HN 1.118 nan 8.370 nan 0.000 0.514 164 A N 4.138 127.093 122.820 0.224 0.000 2.235 164 A HA -0.053 4.267 4.320 -0.000 0.000 0.208 164 A C 1.631 179.256 177.584 0.067 0.000 1.172 164 A CA 0.368 52.545 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 0.255 176.520 176.300 -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 0.453 nan 8.270 nan 0.000 0.541 166 N N 0.911 119.586 118.700 -0.042 0.000 2.366 166 N HA -0.077 4.663 4.740 -0.000 0.000 0.277 166 N C 0.542 175.975 175.510 -0.129 0.000 1.275 166 N CA -0.064 52.946 53.050 -0.066 0.000 0.964 166 N CB 0.143 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 -0.534 118.089 118.700 -0.129 0.000 2.205 167 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 167 N C 1.019 176.460 175.510 -0.116 0.000 1.015 167 N CA 1.167 54.122 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 0.391 nan 8.380 nan 0.000 0.429 168 M N 0.893 120.427 119.600 -0.110 0.000 2.200 168 M HA 0.048 4.527 4.480 -0.000 0.000 0.265 168 M C 2.422 178.455 176.300 -0.446 0.000 1.066 168 M CA 0.989 56.166 55.300 -0.205 0.000 1.127 168 M CB -1.518 30.975 32.600 -0.177 0.000 1.379 168 M HN 0.302 nan 8.290 nan 0.000 0.420 169 G N 0.652 109.186 108.800 -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 0.667 45.466 45.100 -0.501 0.000 0.779 169 G HN 0.374 nan 8.290 nan 0.000 0.543 170 N N 0.872 119.445 118.700 -0.212 0.000 2.104 170 N HA -0.092 4.648 4.740 -0.000 0.000 0.190 170 N C 2.498 178.021 175.510 0.020 0.000 1.024 170 N CA 1.351 54.323 53.050 -0.130 0.000 0.853 170 N CB -0.402 37.883 38.487 -0.338 0.000 1.008 170 N HN 0.200 nan 8.380 nan 0.000 0.424 171 S N 0.596 116.296 115.700 0.000 0.000 2.402 171 S HA 0.005 4.475 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 0.660 58.894 58.200 0.057 0.000 0.974 171 S CB -0.028 63.190 63.200 0.029 0.000 0.800 171 S HN 0.246 nan 8.310 nan 0.000 0.484 172 M N 0.679 120.152 119.600 -0.212 0.000 2.080 172 M HA -0.070 4.410 4.480 -0.000 0.000 0.260 172 M C 1.978 178.194 176.300 -0.140 0.000 1.068 172 M CA 1.255 56.413 55.300 -0.237 0.000 1.109 172 M CB -1.472 30.916 32.600 -0.353 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 1.844 56.646 54.840 -0.063 0.000 0.753 173 L CB -0.910 41.129 42.059 -0.034 0.000 0.890 173 L HN 0.384 nan 8.230 nan 0.000 0.432 174 E N -1.050 119.136 120.200 -0.022 0.000 2.077 174 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 174 E C 2.225 178.787 176.600 -0.064 0.000 0.989 174 E CA 1.108 57.483 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 1.738 124.507 122.820 -0.085 0.000 1.865 175 A HA -0.175 4.145 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 1.968 53.933 52.037 -0.120 0.000 0.623 175 A CB -0.771 18.137 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 0.146 4.466 4.320 -0.000 0.000 0.217 176 A C 2.490 180.052 177.584 -0.038 0.000 1.181 176 A CA 2.148 54.151 52.037 -0.057 0.000 0.623 176 A CB -1.074 17.900 19.000 -0.042 0.000 0.818 176 A HN 1.200 nan 8.150 nan 0.000 0.443 177 A N -1.328 121.469 122.820 -0.039 0.000 2.024 177 A HA -0.003 4.316 4.320 -0.000 0.000 0.220 177 A C 1.860 179.432 177.584 -0.019 0.000 1.164 177 A CA 1.727 53.749 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 0.420 nan 8.150 nan 0.000 0.451 178 L N -1.130 120.075 121.223 -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 0.284 42.332 42.059 -0.019 0.000 1.088 178 L HN 0.564 nan 8.230 nan 0.000 0.479 179 T N -6.296 108.238 114.554 -0.032 0.000 2.975 179 T HA 0.341 4.691 4.350 -0.000 0.000 0.261 179 T C 1.383 176.133 174.700 0.083 0.000 0.984 179 T CA 0.368 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 -0.027 174.922 174.900 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 0.267 121.536 121.223 0.077 0.000 2.483 181 L HA 0.242 4.582 4.340 -0.000 0.000 0.276 181 L C 0.906 177.819 176.870 0.071 0.000 1.213 181 L CA -0.031 54.868 54.840 0.099 0.000 0.843 181 L CB 0.449 42.550 42.059 0.071 0.000 1.107 181 L HN 0.202 nan 8.230 nan 0.000 0.487 182 D N 3.444 123.895 120.400 0.086 0.000 2.517 182 D HA 0.154 4.794 4.640 -0.000 0.000 0.220 182 D C -0.250 176.088 176.300 0.063 0.000 1.158 182 D CA -0.092 53.946 54.000 0.063 0.000 0.992 182 D CB 0.063 40.903 40.800 0.067 0.000 1.058 182 D HN 0.246 nan 8.370 nan 0.000 0.516 183 L N 3.447 124.692 121.223 0.037 0.000 2.416 183 L HA 0.285 4.624 4.340 -0.000 0.000 0.272 183 L C 0.504 177.388 176.870 0.024 0.000 1.161 183 L CA 0.063 54.920 54.840 0.028 0.000 0.845 183 L CB 0.428 42.480 42.059 -0.012 0.000 1.119 183 L HN 0.277 nan 8.230 nan 0.000 0.464 184 R N 4.533 125.064 120.500 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 0.326 nan 8.270 nan 0.000 0.444 185 L N 4.122 125.354 121.223 0.014 0.000 2.287 185 L HA 0.276 4.616 4.340 -0.000 0.000 0.280 185 L C -0.468 176.436 176.870 0.055 0.000 1.055 185 L CA -0.351 54.523 54.840 0.057 0.000 0.863 185 L CB 1.661 43.685 42.059 -0.058 0.000 1.245 185 L HN 0.359 nan 8.230 nan 0.000 0.432 186 V N 3.762 123.756 119.914 0.134 0.000 2.372 186 V HA 0.782 4.902 4.120 -0.000 0.000 0.261 186 V C 0.437 176.633 176.094 0.170 0.000 1.055 186 V CA -0.165 62.259 62.300 0.206 0.000 0.930 186 V CB 0.435 32.407 31.823 0.248 0.000 1.031 186 V HN 0.813 nan 8.190 nan 0.000 0.479 187 A N 7.656 130.565 122.820 0.149 0.000 2.612 187 A HA 0.917 5.237 4.320 -0.000 0.000 0.293 187 A C -3.087 174.407 177.584 -0.150 0.000 1.075 187 A CA -1.528 50.375 52.037 -0.225 0.000 0.680 187 A CB 2.077 21.128 19.000 0.085 0.000 1.279 187 A HN 0.497 nan 8.150 nan 0.000 0.411 188 P HA 0.051 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 0.238 63.140 63.100 -0.330 0.000 0.780 188 P CB 0.893 32.410 31.700 -0.305 0.000 0.898 189 Q N 2.294 121.553 119.800 -0.900 0.000 2.135 189 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 189 Q C 2.032 177.570 176.000 -0.769 0.000 0.981 189 Q CA 2.057 56.925 55.803 -1.558 0.000 0.856 189 Q CB -0.593 27.453 28.738 -1.155 0.000 0.902 189 Q HN 0.583 nan 8.270 nan 0.000 0.425 190 A N -0.561 121.994 122.820 -0.442 0.000 2.024 190 A HA -0.172 4.147 4.320 -0.000 0.000 0.220 190 A C 1.838 179.319 177.584 -0.172 0.000 1.164 190 A CA 1.340 53.227 52.037 -0.250 0.000 0.643 190 A CB -0.409 18.474 19.000 -0.195 0.000 0.806 190 A HN 0.577 nan 8.150 nan 0.000 0.451 191 C N -1.358 117.839 119.300 -0.172 0.000 2.780 191 C HA 0.228 4.688 4.460 -0.000 0.000 0.287 191 C C 0.138 175.212 174.990 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 -2.457 54.858 57.345 -0.050 0.000 1.224 192 W CB -0.487 28.950 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 -0.237 177.098 177.300 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 0.984 121.198 120.200 0.023 0.000 2.558 194 E HA 0.002 4.352 4.350 -0.000 0.000 0.255 194 E C 1.267 177.884 176.600 0.028 0.000 0.968 194 E CA -0.121 56.294 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 -0.214 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 1.811 53.870 52.037 0.036 0.000 0.636 195 A CB -0.521 18.508 19.000 0.048 0.000 0.810 195 A HN 0.781 nan 8.150 nan 0.000 0.448 196 A N -0.654 122.177 122.820 0.019 0.000 1.940 196 A HA -0.058 4.262 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 1.768 53.814 52.037 0.015 0.000 0.631 196 A CB -0.493 18.516 19.000 0.016 0.000 0.814 196 A HN 0.635 nan 8.150 nan 0.000 0.446 197 L N -0.399 120.836 121.223 0.020 0.000 2.179 197 L HA -0.022 4.317 4.340 -0.000 0.000 0.208 197 L C 2.355 179.229 176.870 0.007 0.000 1.096 197 L CA 1.422 56.278 54.840 0.026 0.000 0.779 197 L CB -0.343 41.745 42.059 0.049 0.000 0.922 197 L HN 0.145 nan 8.230 nan 0.000 0.443 198 V N -0.779 119.131 119.914 -0.007 0.000 2.295 198 V HA -0.315 3.804 4.120 -0.000 0.000 0.246 198 V C 2.476 178.555 176.094 -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 2.071 64.165 62.100 -0.011 0.000 1.148 199 T CB -0.234 68.632 68.868 -0.002 0.000 0.863 199 T HN 0.646 nan 8.240 nan 0.000 0.436 200 E N -0.345 119.850 120.200 -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 1.322 57.716 56.400 -0.009 0.000 0.799 200 E CB -0.169 29.527 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 0.531 59.538 59.018 -0.019 0.000 1.752 201 C CB -1.013 26.714 27.740 -0.021 0.000 1.959 201 C HN 0.449 nan 8.230 nan 0.000 0.500 202 R N 1.204 121.690 120.500 -0.023 0.000 2.066 202 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 202 R C 2.307 178.599 176.300 -0.015 0.000 1.131 202 R CA 1.609 57.696 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 1.111 123.924 122.820 -0.012 0.000 1.917 203 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 203 A C 2.177 179.758 177.584 -0.006 0.000 1.182 203 A CA 1.392 53.424 52.037 -0.008 0.000 0.633 203 A CB -0.582 18.413 19.000 -0.008 0.000 0.819 203 A HN 0.363 nan 8.150 nan 0.000 0.448 204 L N -1.188 120.030 121.223 -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 0.805 55.640 54.840 -0.007 0.000 0.760 204 L CB -0.463 41.589 42.059 -0.013 0.000 0.910 204 L HN 0.445 nan 8.230 nan 0.000 0.437 205 A N -0.345 122.471 122.820 -0.006 0.000 1.877 205 A HA -0.252 4.068 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 1.506 53.544 52.037 -0.000 0.000 0.620 205 A CB -0.503 18.493 19.000 -0.007 0.000 0.822 205 A HN 0.443 nan 8.150 nan 0.000 0.443 206 Q N -0.692 119.110 119.800 0.004 0.000 2.135 206 Q HA -0.236 4.103 4.340 -0.000 0.000 0.204 206 Q C 2.306 178.313 176.000 0.011 0.000 0.981 206 Q CA 1.571 57.379 55.803 0.008 0.000 0.856 206 Q CB -0.237 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 0.193 119.999 119.800 0.009 0.000 2.135 207 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 207 Q C 1.334 177.344 176.000 0.017 0.000 0.981 207 Q CA 0.812 56.622 55.803 0.011 0.000 0.856 207 Q CB -0.049 28.693 28.738 0.008 0.000 0.902 207 Q HN 0.405 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 0.024 4.763 4.740 -0.000 0.000 0.194 208 N C 0.520 176.054 175.510 0.039 0.000 1.126 208 N CA 0.773 53.843 53.050 0.033 0.000 0.845 208 N CB 1.184 39.693 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 -0.771 108.049 108.800 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 -0.552 174.359 174.900 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 -1.554 117.154 118.700 0.013 0.000 2.827 211 N HA 0.143 4.883 4.740 -0.000 0.000 0.248 211 N C -1.650 173.854 175.510 -0.010 0.000 1.074 211 N CA -0.550 52.500 53.050 0.000 0.000 1.042 211 N CB 1.243 39.732 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 0.245 4.415 4.170 -0.000 0.000 0.288 212 I C 0.086 176.158 176.117 -0.075 0.000 1.036 212 I CA -0.272 60.997 61.300 -0.052 0.000 1.221 212 I CB 1.227 39.188 38.000 -0.065 0.000 1.385 212 I HN 0.325 nan 8.210 nan 0.000 0.472 213 T N 7.319 121.830 114.554 -0.071 0.000 2.767 213 T HA 0.537 4.887 4.350 -0.000 0.000 0.288 213 T C -0.247 174.350 174.700 -0.171 0.000 0.963 213 T CA -0.418 61.626 62.100 -0.093 0.000 1.019 213 T CB 1.132 69.976 68.868 -0.040 0.000 0.923 213 T HN 0.128 nan 8.240 nan 0.000 0.468 214 L N 2.880 123.918 121.223 -0.309 0.000 2.329 214 L HA 0.753 5.092 4.340 -0.000 0.000 0.279 214 L C 0.392 177.025 176.870 -0.396 0.000 1.014 214 L CA -0.123 54.370 54.840 -0.578 0.000 0.814 214 L CB 2.041 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 1.452 121.947 120.200 0.493 0.000 2.358 216 E HA 0.006 4.355 4.350 -0.000 0.000 0.195 216 E C -0.153 176.646 176.600 0.332 0.000 1.010 216 E CA 0.185 56.841 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 0.126 120.659 120.400 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 53.946 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 4.355 124.297 119.914 0.046 0.000 2.307 218 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 218 V C 2.368 178.490 176.094 0.048 0.000 1.045 218 V CA 1.969 64.291 62.300 0.037 0.000 1.024 218 V CB -0.917 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 1.339 124.175 122.820 0.027 0.000 1.883 219 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 219 A C 2.269 179.877 177.584 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 18.514 19.000 0.019 0.000 0.822 219 A HN 0.733 nan 8.150 nan 0.000 0.444 220 K N -0.819 119.610 120.400 0.049 0.000 2.365 220 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 220 K C 1.753 178.388 176.600 0.057 0.000 1.042 220 K CA 1.026 57.343 56.287 0.049 0.000 0.987 220 K CB -0.348 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 1.924 110.768 108.800 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 0.895 46.045 45.100 0.083 0.000 0.796 221 G HN 0.218 nan 8.290 nan 0.000 0.532 222 V N -0.709 119.254 119.914 0.083 0.000 2.913 222 V HA 0.093 4.213 4.120 -0.000 0.000 0.260 222 V C 1.101 177.233 176.094 0.064 0.000 1.098 222 V CA 1.056 63.406 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 1.502 121.733 120.200 0.051 0.000 2.585 223 E HA 0.251 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 -0.206 29.515 29.700 0.034 0.000 0.923 223 E HN 0.809 nan 8.360 nan 0.000 0.486 224 G N 2.806 111.621 108.800 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 0.330 175.240 174.900 0.015 0.000 0.976 224 G CA 0.144 45.254 45.100 0.017 0.000 0.655 224 G HN 0.876 nan 8.290 nan 0.000 0.533 225 A N -0.033 122.804 122.820 0.028 0.000 2.498 225 A HA 0.494 4.814 4.320 -0.000 0.000 0.239 225 A C 1.213 178.772 177.584 -0.041 0.000 1.068 225 A CA 0.904 52.962 52.037 0.035 0.000 0.766 225 A CB 0.300 19.346 19.000 0.077 0.000 1.003 225 A HN 0.272 nan 8.150 nan 0.000 0.497 226 D N 0.308 120.651 120.400 -0.095 0.000 2.271 226 D HA 0.120 4.760 4.640 -0.000 0.000 0.206 226 D C -0.630 175.231 176.300 -0.732 0.000 0.967 226 D CA 1.348 55.106 54.000 -0.404 0.000 0.867 226 D CB 0.153 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 0.693 120.693 119.950 0.084 0.000 2.561 227 F HA 0.349 4.876 4.527 -0.000 0.000 0.313 227 F C -0.078 175.795 175.800 0.120 0.000 1.126 227 F CA -1.033 57.016 58.000 0.082 0.000 0.918 227 F CB 1.908 40.951 39.000 0.072 0.000 1.199 227 F HN -0.326 nan 8.300 nan 0.000 0.444 228 I N 3.262 124.021 120.570 0.316 0.000 2.392 228 I HA 0.307 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 60.563 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 4.253 124.620 120.300 0.112 0.000 2.477 229 Y HA 0.633 5.183 4.550 -0.000 0.000 0.347 229 Y C -0.180 175.706 175.900 -0.022 0.000 0.981 229 Y CA -0.692 57.395 58.100 -0.022 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 70.754 68.868 0.208 0.000 1.420 230 T HN 0.692 nan 8.240 nan 0.000 0.503 231 D N -0.128 120.230 120.400 -0.071 0.000 2.615 231 D HA 0.438 5.078 4.640 -0.000 0.000 0.267 231 D C -0.380 175.978 176.300 0.096 0.000 1.236 231 D CA -0.197 53.731 54.000 -0.121 0.000 0.839 231 D CB 1.715 42.584 40.800 0.116 0.000 1.380 231 D HN 0.579 nan 8.370 nan 0.000 0.433 232 V N 0.405 120.420 119.914 0.168 0.000 2.928 232 V HA 0.038 4.158 4.120 -0.000 0.000 0.307 232 V C 1.150 177.366 176.094 0.203 0.000 1.105 232 V CA 0.038 62.458 62.300 0.200 0.000 1.223 232 V CB 0.453 32.475 31.823 0.332 0.000 0.930 232 V HN 0.591 nan 8.190 nan 0.000 0.499 233 W N 1.945 123.334 121.300 0.148 0.000 2.518 233 W HA 0.249 4.909 4.660 -0.000 0.000 0.273 233 W C 0.584 176.898 176.519 -0.341 0.000 1.247 233 W CA -0.092 57.209 57.345 -0.073 0.000 1.288 233 W CB -0.592 28.851 29.460 -0.029 0.000 1.107 233 W HN 0.464 nan 8.180 nan 0.000 0.586 234 V N 1.140 120.770 119.914 -0.473 0.000 2.448 234 V HA 0.297 4.417 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 61.188 62.300 -0.587 0.000 0.859 234 V CB 1.501 32.474 31.823 -1.416 0.000 0.988 234 V HN -0.260 nan 8.190 nan 0.000 0.431 235 S N 4.597 120.239 115.700 -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 63.978 63.200 -0.022 0.000 0.987 235 S HN 0.657 nan 8.310 nan 0.000 0.552 236 M N 1.900 121.513 119.600 0.021 0.000 2.260 236 M HA 0.195 4.675 4.480 -0.000 0.000 0.348 236 M C 1.450 177.748 176.300 -0.002 0.000 1.342 236 M CA 1.074 56.384 55.300 0.017 0.000 1.040 236 M CB -0.382 32.197 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 -0.034 174.946 174.900 0.133 0.000 1.006 237 G CA -0.276 44.932 45.100 0.181 0.000 0.620 237 G HN 0.669 nan 8.290 nan 0.000 0.511 238 E N 0.987 121.219 120.200 0.053 0.000 2.373 238 E HA 0.553 4.903 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 1.070 30.732 29.700 -0.064 0.000 1.008 238 E HN 0.690 nan 8.360 nan 0.000 0.420 239 A N 2.386 125.215 122.820 0.014 0.000 2.498 239 A HA -0.041 4.279 4.320 -0.000 0.000 0.239 239 A C 1.202 178.821 177.584 0.059 0.000 1.068 239 A CA 0.009 52.070 52.037 0.040 0.000 0.766 239 A CB 0.425 19.442 19.000 0.028 0.000 1.003 239 A HN 0.666 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 -0.168 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 1.881 58.319 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 0.558 120.845 120.200 0.144 0.000 2.153 241 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 241 E C 1.738 178.399 176.600 0.103 0.000 0.988 241 E CA 0.929 57.403 56.400 0.123 0.000 0.811 241 E CB 0.035 29.779 29.700 0.072 0.000 0.746 241 E HN 0.092 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 1.812 178.379 176.600 -0.055 0.000 1.047 242 K CA 0.945 57.197 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 1.178 122.482 121.300 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 1.626 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 0.688 123.642 122.820 0.222 0.000 1.933 244 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 244 A C 1.832 179.454 177.584 0.063 0.000 1.175 244 A CA 2.075 54.221 52.037 0.180 0.000 0.628 244 A CB -0.965 18.214 19.000 0.298 0.000 0.814 244 A HN 0.576 nan 8.150 nan 0.000 0.444 245 E N -1.411 118.807 120.200 0.030 0.000 2.170 245 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 245 E C 1.930 178.480 176.600 -0.083 0.000 0.981 245 E CA 0.199 56.586 56.400 -0.020 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 0.835 121.274 120.500 -0.101 0.000 2.092 246 R HA 0.048 4.387 4.340 -0.000 0.000 0.231 246 R C 2.309 178.465 176.300 -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 -0.143 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 1.147 62.326 61.300 -0.202 0.000 1.404 247 I CB -0.405 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 0.665 123.400 122.820 -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 1.658 53.647 52.037 -0.080 0.000 0.627 248 A CB -0.605 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 -0.926 120.195 121.223 -0.170 0.000 2.049 249 L HA 0.010 4.350 4.340 -0.000 0.000 0.203 249 L C 2.041 178.797 176.870 -0.191 0.000 1.074 249 L CA 1.150 55.890 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 0.018 4.357 4.340 -0.000 0.000 0.226 250 L C 2.433 178.964 176.870 -0.566 0.000 1.137 250 L CA 0.747 55.226 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 0.148 120.357 120.500 -0.484 0.000 2.193 251 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 251 R C 1.356 177.668 176.300 0.021 0.000 1.110 251 R CA 1.058 57.057 56.100 -0.168 0.000 0.988 251 R CB -0.424 29.873 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 4.246 4.350 -0.000 0.000 0.198 252 E C 0.193 176.603 176.600 -0.316 0.000 1.046 252 E CA 0.562 56.857 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 0.746 121.052 120.300 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 0.088 38.556 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 6.011 126.047 119.914 0.204 0.000 2.356 255 V HA 0.117 4.237 4.120 -0.000 0.000 0.258 255 V C -0.050 176.054 176.094 0.016 0.000 1.065 255 V CA -0.254 62.115 62.300 0.116 0.000 0.935 255 V CB -0.246 31.667 31.823 0.149 0.000 1.061 255 V HN 0.876 nan 8.190 nan 0.000 0.484 256 N N 2.759 121.476 118.700 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 -0.477 52.576 53.050 0.005 0.000 0.823 256 N CB 0.816 39.324 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 4.329 4.470 -0.000 0.000 0.224 257 S C 1.549 176.153 174.600 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 62.711 63.200 0.000 0.000 0.833 257 S HN 0.687 nan 8.310 nan 0.000 0.466 258 K N 1.696 122.103 120.400 0.012 0.000 2.103 258 K HA 0.018 4.337 4.320 -0.000 0.000 0.207 258 K C 2.055 178.666 176.600 0.017 0.000 1.048 258 K CA 1.175 57.470 56.287 0.013 0.000 0.930 258 K CB -0.380 32.127 32.500 0.012 0.000 0.716 258 K HN 0.132 nan 8.250 nan 0.000 0.444 259 M N -0.045 119.568 119.600 0.023 0.000 2.067 259 M HA -0.083 4.397 4.480 -0.000 0.000 0.260 259 M C 1.757 178.084 176.300 0.044 0.000 1.069 259 M CA 1.606 56.927 55.300 0.036 0.000 1.117 259 M CB -0.445 32.184 32.600 0.050 0.000 1.334 259 M HN 0.245 nan 8.290 nan 0.000 0.407 260 M N -0.855 118.767 119.600 0.037 0.000 2.358 260 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 260 M C 1.887 178.205 176.300 0.029 0.000 1.064 260 M CA 1.351 56.675 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 0.265 120.078 119.800 0.022 0.000 2.204 261 Q HA 0.046 4.386 4.340 -0.000 0.000 0.198 261 Q C 1.980 177.991 176.000 0.019 0.000 0.946 261 Q CA 0.398 56.211 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 0.282 121.518 121.223 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 -0.438 114.135 114.554 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 -0.323 68.564 68.868 0.032 0.000 0.863 263 T HN 0.645 nan 8.240 nan 0.000 0.428 264 G N 1.426 110.234 108.800 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 0.175 175.076 174.900 0.001 0.000 1.010 264 G CA 0.172 45.277 45.100 0.008 0.000 0.618 264 G HN 0.653 nan 8.290 nan 0.000 0.516 265 N N 1.665 120.362 118.700 -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 -1.212 51.827 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 0.128 nan 8.380 nan 0.000 0.483 266 P HA 0.016 nan 4.420 nan 0.000 0.241 266 P C 0.040 177.332 177.300 -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 -0.073 120.109 120.200 -0.030 0.000 2.463 267 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 267 E C 0.433 176.989 176.600 -0.074 0.000 1.041 267 E CA -0.380 55.996 56.400 -0.040 0.000 0.879 267 E CB 0.413 30.084 29.700 -0.047 0.000 0.997 267 E HN 0.069 nan 8.360 nan 0.000 0.478 268 V N 1.860 121.731 119.914 -0.071 0.000 2.599 268 V HA -0.037 4.083 4.120 -0.000 0.000 0.300 268 V C -0.054 176.019 176.094 -0.034 0.000 1.034 268 V CA 0.462 62.703 62.300 -0.098 0.000 1.115 268 V CB 0.382 32.185 31.823 -0.033 0.000 0.934 268 V HN -0.001 nan 8.190 nan 0.000 0.485 269 K N 5.853 126.217 120.400 -0.059 0.000 2.207 269 K HA 0.425 4.745 4.320 -0.000 0.000 0.255 269 K C -0.897 175.841 176.600 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 3.661 123.631 119.950 0.034 0.000 2.384 270 F HA 0.440 4.967 4.527 -0.000 0.000 0.338 270 F C -0.966 174.782 175.800 -0.086 0.000 1.103 270 F CA -0.425 57.580 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 -1.306 174.630 176.870 -1.557 0.000 0.998 271 L CA -0.893 53.202 54.840 -1.241 0.000 0.817 271 L CB 2.222 43.609 42.059 -1.120 0.000 1.338 271 L HN 0.604 nan 8.230 nan 0.000 0.414 272 H N 0.678 119.075 119.070 -1.121 0.000 3.137 272 H HA 0.126 4.682 4.556 -0.000 0.000 0.336 272 H C 0.199 175.366 175.328 -0.268 0.000 1.055 272 H CA -0.949 54.786 56.048 -0.522 0.000 1.349 272 H CB 1.927 31.609 29.762 -0.133 0.000 1.939 272 H HN 0.872 nan 8.280 nan 0.000 0.487 273 C N 3.817 123.219 119.300 0.170 0.000 2.419 273 C HA 0.264 4.723 4.460 -0.000 0.000 0.283 273 C C 1.158 176.292 174.990 0.240 0.000 1.373 273 C CA 0.107 59.250 59.018 0.209 0.000 1.781 273 C CB -1.610 26.301 27.740 0.285 0.000 1.886 273 C HN 0.706 nan 8.230 nan 0.000 0.520 274 L N -1.730 119.777 121.223 0.474 0.000 0.585 274 L HA -0.087 4.253 4.340 -0.000 0.000 0.356 274 L C -2.058 174.887 176.870 0.126 0.000 0.973 274 L CA -0.055 54.896 54.840 0.185 0.000 1.223 274 L CB -1.434 40.651 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 0.899 32.461 31.700 -0.231 0.000 0.855 276 A N 2.770 125.300 122.820 -0.482 0.000 2.343 276 A HA 0.550 4.870 4.320 -0.000 0.000 0.316 276 A C -0.667 176.584 177.584 -0.555 0.000 1.104 276 A CA -0.663 51.019 52.037 -0.591 0.000 0.768 276 A CB 0.327 18.807 19.000 -0.866 0.000 1.213 276 A HN 0.338 nan 8.150 nan 0.000 0.456 277 F N 2.702 122.538 119.950 -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 -0.158 38.721 39.000 -0.202 0.000 1.628 277 F HN 0.828 nan 8.300 nan 0.000 0.654 278 H N -2.109 116.813 119.070 -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 -0.602 119.594 120.400 -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 -0.099 0.000 1.135 279 D CA -1.013 52.907 54.000 -0.135 0.000 0.955 279 D CB 0.664 41.401 40.800 -0.106 0.000 1.442 279 D HN 0.102 nan 8.370 nan 0.000 0.471 280 D N 0.075 120.457 120.400 -0.031 0.000 3.060 280 D HA 0.029 4.669 4.640 -0.000 0.000 0.245 280 D C 0.455 176.741 176.300 -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 41.790 40.800 0.039 0.000 1.073 280 D HN 0.336 nan 8.370 nan 0.000 0.473 281 Q N 0.179 119.949 119.800 -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 0.601 56.378 55.803 -0.044 0.000 0.953 281 Q CB 0.435 29.137 28.738 -0.060 0.000 1.108 281 Q HN 0.194 nan 8.270 nan 0.000 0.575 282 T N -1.543 112.986 114.554 -0.041 0.000 2.732 282 T HA 0.181 4.531 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 0.068 62.161 62.100 -0.012 0.000 0.966 282 T CB 0.464 69.357 68.868 0.042 0.000 1.047 282 T HN 0.078 nan 8.240 nan 0.000 0.527 283 T N 1.498 116.053 114.554 0.002 0.000 2.545 283 T HA -0.085 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 1.933 64.027 62.100 -0.011 0.000 1.189 283 T CB -0.678 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 -0.322 120.859 121.223 -0.070 0.000 2.591 284 L HA 0.463 4.803 4.340 -0.000 0.000 0.228 284 L C 2.396 179.063 176.870 -0.340 0.000 1.133 284 L CA 0.533 55.249 54.840 -0.207 0.000 0.880 284 L CB -0.824 41.083 42.059 -0.254 0.000 1.033 284 L HN 0.270 nan 8.230 nan 0.000 0.450 285 G N 1.007 109.690 108.800 -0.194 0.000 2.404 285 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.215 285 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.215 285 G C 1.812 176.619 174.900 -0.156 0.000 1.174 285 G CA 1.179 46.168 45.100 -0.185 0.000 0.780 285 G HN 0.436 nan 8.290 nan 0.000 0.537 286 K N 0.429 120.772 120.400 -0.096 0.000 2.103 286 K HA 0.187 4.506 4.320 -0.000 0.000 0.204 286 K C 2.608 179.165 176.600 -0.072 0.000 1.052 286 K CA 2.008 58.260 56.287 -0.059 0.000 0.945 286 K CB -1.108 31.371 32.500 -0.034 0.000 0.722 286 K HN 0.603 nan 8.250 nan 0.000 0.443 287 K N 0.258 120.595 120.400 -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 1.913 58.135 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 0.174 119.675 119.600 -0.164 0.000 2.229 288 M HA 0.100 4.579 4.480 -0.000 0.000 0.264 288 M C 2.496 178.817 176.300 0.035 0.000 1.063 288 M CA 1.550 56.814 55.300 -0.061 0.000 1.114 288 M CB 0.034 32.397 32.600 -0.395 0.000 1.387 288 M HN 0.449 nan 8.290 nan 0.000 0.420 289 A N -0.619 122.156 122.820 -0.075 0.000 1.969 289 A HA -0.102 4.217 4.320 -0.000 0.000 0.218 289 A C 2.032 179.513 177.584 -0.171 0.000 1.169 289 A CA 1.391 53.371 52.037 -0.094 0.000 0.635 289 A CB -0.413 18.565 19.000 -0.036 0.000 0.810 289 A HN 0.407 nan 8.150 nan 0.000 0.445 290 E N -0.410 119.757 120.200 -0.056 0.000 2.060 290 E HA -0.082 4.268 4.350 -0.000 0.000 0.189 290 E C 1.917 178.462 176.600 -0.091 0.000 0.974 290 E CA 1.043 57.443 56.400 -0.001 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 1.426 57.609 56.400 -0.361 0.000 0.816 291 E CB -0.246 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 -1.462 118.440 119.950 -0.080 0.000 2.569 292 F HA 0.277 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 58.588 58.000 -0.051 0.000 1.450 292 F CB 0.358 39.352 39.000 -0.010 0.000 1.107 292 F HN 0.206 nan 8.300 nan 0.000 0.563 293 G N 1.008 109.775 108.800 -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 -0.280 174.449 174.900 -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 2.068 123.176 121.223 -0.191 0.000 2.422 294 L HA 0.319 4.658 4.340 -0.000 0.000 0.256 294 L C 0.802 177.608 176.870 -0.107 0.000 1.202 294 L CA -0.518 54.281 54.840 -0.068 0.000 1.119 294 L CB -1.257 40.817 42.059 0.025 0.000 1.383 294 L HN 0.331 nan 8.230 nan 0.000 0.411 295 H N 1.061 120.164 119.070 0.055 0.000 2.864 295 H HA 0.413 4.969 4.556 -0.000 0.000 0.281 295 H C 1.176 176.523 175.328 0.032 0.000 1.093 295 H CA 0.475 56.543 56.048 0.033 0.000 1.453 295 H CB 0.724 30.503 29.762 0.029 0.000 1.462 295 H HN 0.744 nan 8.280 nan 0.000 0.480 296 G N 2.552 111.436 108.800 0.140 0.000 2.165 296 G HA2 0.059 4.019 3.960 -0.000 0.000 0.226 296 G HA3 0.059 4.019 3.960 -0.000 0.000 0.226 296 G C 0.251 175.193 174.900 0.069 0.000 1.035 296 G CA -0.145 45.011 45.100 0.092 0.000 0.744 296 G HN 1.225 nan 8.290 nan 0.000 0.501 297 G N -1.868 106.957 108.800 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 0.606 nan 8.290 nan 0.000 0.647 298 M N 0.593 120.140 119.600 -0.087 0.000 2.808 298 M HA 0.206 4.686 4.480 -0.000 0.000 0.184 298 M C 2.295 178.333 176.300 -0.437 0.000 1.446 298 M CA 0.913 56.044 55.300 -0.282 0.000 1.397 298 M CB -0.299 32.055 32.600 -0.410 0.000 0.918 298 M HN 0.611 nan 8.290 nan 0.000 0.515 299 E N 0.278 120.103 120.200 -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 56.867 56.400 -0.285 0.000 0.811 299 E CB -0.074 29.534 29.700 -0.153 0.000 0.746 299 E HN 0.175 nan 8.360 nan 0.000 0.466 300 V N 0.290 120.244 119.914 0.066 0.000 2.760 300 V HA 0.245 4.364 4.120 -0.000 0.000 0.309 300 V C -0.634 175.474 176.094 0.023 0.000 1.077 300 V CA -0.793 61.537 62.300 0.050 0.000 0.910 300 V CB 2.267 34.136 31.823 0.077 0.000 1.008 300 V HN 0.067 nan 8.190 nan 0.000 0.424 301 T N 4.134 118.687 114.554 -0.002 0.000 2.940 301 T HA 0.034 4.384 4.350 -0.000 0.000 0.309 301 T C 0.922 175.645 174.700 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 1.509 121.962 120.400 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 0.142 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 1.883 178.476 176.600 -0.011 0.000 0.989 303 E CA 1.126 57.541 56.400 0.027 0.000 0.800 303 E CB 0.139 29.849 29.700 0.017 0.000 0.746 303 E HN 0.199 nan 8.360 nan 0.000 0.452 304 V N 0.508 120.386 119.914 -0.060 0.000 2.488 304 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 304 V C 2.010 177.987 176.094 -0.195 0.000 1.046 304 V CA 1.393 63.593 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 0.312 nan 8.190 nan 0.000 0.458 305 F N 1.206 120.982 119.950 -0.290 0.000 2.216 305 F HA -0.101 4.425 4.527 -0.000 0.000 0.300 305 F C 2.204 177.923 175.800 -0.134 0.000 1.085 305 F CA 1.449 59.290 58.000 -0.264 0.000 1.326 305 F CB 0.194 38.927 39.000 -0.445 0.000 1.027 305 F HN 0.139 nan 8.300 nan 0.000 0.497 306 E N -0.127 120.072 120.200 -0.000 0.000 2.476 306 E HA 0.082 4.432 4.350 -0.000 0.000 0.196 306 E C 0.802 177.392 176.600 -0.016 0.000 1.029 306 E CA 0.015 56.417 56.400 0.002 0.000 0.896 306 E CB -0.061 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 0.308 115.985 115.700 -0.039 0.000 2.580 307 S HA 0.186 4.656 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 0.354 58.540 58.200 -0.024 0.000 1.008 307 S CB 1.037 64.214 63.200 -0.039 0.000 0.898 307 S HN 0.268 nan 8.310 nan 0.000 0.555 308 A N 2.916 125.738 122.820 0.005 0.000 2.121 308 A HA 0.186 4.506 4.320 -0.000 0.000 0.218 308 A C 2.202 179.804 177.584 0.030 0.000 1.154 308 A CA 1.502 53.550 52.037 0.018 0.000 0.679 308 A CB -1.058 17.954 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 0.107 4.427 4.320 -0.000 0.000 0.218 309 A C 1.614 179.244 177.584 0.075 0.000 1.169 309 A CA 0.990 53.062 52.037 0.058 0.000 0.635 309 A CB -0.616 18.425 19.000 0.069 0.000 0.810 309 A HN 0.407 nan 8.150 nan 0.000 0.445 310 S N 0.189 115.916 115.700 0.045 0.000 2.515 310 S HA 0.293 4.763 4.470 -0.000 0.000 0.285 310 S C 0.626 175.185 174.600 -0.068 0.000 1.265 310 S CA 0.146 58.355 58.200 0.014 0.000 1.079 310 S CB -0.276 62.832 63.200 -0.152 0.000 0.877 310 S HN 0.540 nan 8.310 nan 0.000 0.493 311 I N 3.386 123.874 120.570 -0.136 0.000 3.707 311 I HA 0.236 4.406 4.170 -0.000 0.000 0.330 311 I C 1.086 177.050 176.117 -0.256 0.000 1.572 311 I CA -0.508 60.687 61.300 -0.175 0.000 1.104 311 I CB 0.187 37.995 38.000 -0.320 0.000 1.240 311 I HN 0.473 nan 8.210 nan 0.000 0.475 312 V N -1.895 117.787 119.914 -0.387 0.000 2.594 312 V HA -0.164 3.956 4.120 -0.000 0.000 0.253 312 V C 2.028 177.835 176.094 -0.478 0.000 1.069 312 V CA 1.598 63.586 62.300 -0.520 0.000 1.082 312 V CB -1.202 30.191 31.823 -0.717 0.000 0.680 312 V HN 0.398 nan 8.190 nan 0.000 0.469 313 F N 1.025 120.898 119.950 -0.129 0.000 2.416 313 F HA 0.115 4.641 4.527 -0.000 0.000 0.296 313 F C 2.313 178.087 175.800 -0.042 0.000 1.099 313 F CA 1.050 59.010 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 -0.010 120.445 120.400 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 1.110 55.157 54.000 0.078 0.000 0.826 314 D CB -0.356 40.509 40.800 0.108 0.000 0.973 314 D HN 0.371 nan 8.370 nan 0.000 0.460 315 Q N 0.935 120.690 119.800 -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 57.705 55.803 -0.117 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 0.872 123.659 122.820 -0.054 0.000 1.908 316 A HA -0.264 4.055 4.320 -0.000 0.000 0.218 316 A C 1.948 179.538 177.584 0.011 0.000 1.181 316 A CA 1.767 53.801 52.037 -0.005 0.000 0.627 316 A CB -0.808 18.221 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 1.316 177.916 176.600 0.001 0.000 0.988 317 E CA 1.117 57.531 56.400 0.024 0.000 0.804 317 E CB -0.159 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 4.660 4.740 -0.000 0.000 0.185 318 N C 1.487 176.982 175.510 -0.025 0.000 1.068 318 N CA 0.333 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 0.609 121.065 120.500 -0.074 0.000 2.091 319 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 319 R C 2.056 178.234 176.300 -0.203 0.000 1.136 319 R CA 1.153 57.183 56.100 -0.117 0.000 0.959 319 R CB -0.670 29.581 30.300 -0.080 0.000 0.856 319 R HN 0.422 nan 8.270 nan 0.000 0.437 320 M N -0.638 118.806 119.600 -0.259 0.000 2.288 320 M HA 0.005 4.485 4.480 -0.000 0.000 0.266 320 M C 1.673 177.752 176.300 -0.369 0.000 1.072 320 M CA 1.677 56.764 55.300 -0.356 0.000 1.132 320 M CB -0.500 31.878 32.600 -0.369 0.000 1.386 320 M HN -0.008 nan 8.290 nan 0.000 0.432 321 H N -0.062 118.906 119.070 -0.171 0.000 2.357 321 H HA -0.020 4.536 4.556 -0.000 0.000 0.301 321 H C 2.007 177.201 175.328 -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 1.328 115.814 114.554 -0.112 0.000 2.684 322 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 322 T C 2.327 176.804 174.700 -0.372 0.000 1.036 322 T CA 1.064 63.033 62.100 -0.219 0.000 1.148 322 T CB -0.298 68.463 68.868 -0.178 0.000 0.863 322 T HN 0.198 nan 8.240 nan 0.000 0.436 323 I N 0.407 120.711 120.570 -0.444 0.000 2.315 323 I HA -0.121 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 1.123 62.021 61.300 -0.671 0.000 1.404 323 I CB -0.230 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 1.244 121.374 120.400 -0.449 0.000 2.057 324 K HA -0.208 4.111 4.320 -0.000 0.000 0.207 324 K C 2.159 178.566 176.600 -0.321 0.000 1.049 324 K CA 1.519 57.602 56.287 -0.340 0.000 0.931 324 K CB -0.077 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 0.600 123.229 122.820 -0.319 0.000 1.902 325 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 325 A C 2.231 179.553 177.584 -0.438 0.000 1.181 325 A CA 1.597 53.440 52.037 -0.322 0.000 0.623 325 A CB -0.647 18.172 19.000 -0.303 0.000 0.818 325 A HN 0.174 nan 8.150 nan 0.000 0.443 326 V N -0.091 119.476 119.914 -0.578 0.000 2.343 326 V HA -0.318 3.802 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 2.293 64.169 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 -0.021 119.211 119.600 -0.613 0.000 2.200 327 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 327 M C 2.206 178.398 176.300 -0.180 0.000 1.066 327 M CA 1.790 56.797 55.300 -0.488 0.000 1.127 327 M CB -0.403 31.898 32.600 -0.499 0.000 1.379 327 M HN 0.474 nan 8.290 nan 0.000 0.420 328 V N -2.428 117.382 119.914 -0.174 0.000 2.667 328 V HA 0.006 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 1.435 63.697 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 0.336 nan 8.190 nan 0.000 0.468 329 A N 1.987 124.734 122.820 -0.123 0.000 1.897 329 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 329 A C 2.440 180.093 177.584 0.115 0.000 1.181 329 A CA 2.319 54.300 52.037 -0.092 0.000 0.620 329 A CB -1.084 17.643 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 3.067 330 T HA 0.184 4.533 4.350 -0.000 0.000 0.257 330 T C 1.181 175.984 174.700 0.172 0.000 1.105 330 T CA 0.866 63.106 62.100 0.233 0.000 1.104 330 T CB 0.053 69.149 68.868 0.379 0.000 0.925 330 T HN 0.074 nan 8.240 nan 0.000 0.498 331 L N 0.449 121.805 121.223 0.221 0.000 2.672 331 L HA 0.508 4.848 4.340 -0.000 0.000 0.236 331 L C 0.695 177.799 176.870 0.390 0.000 1.092 331 L CA 0.229 55.213 54.840 0.239 0.000 0.887 331 L CB 0.382 42.582 42.059 0.234 0.000 1.168 331 L HN 0.133 nan 8.230 nan 0.000 0.502 332 S N 0.174 116.098 115.700 0.374 0.000 2.549 332 S HA 0.544 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 1.662 64.956 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