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_I 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 0.000 174.667 174.600 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 0.001 0.000 0.262 2 G HA3 0.441 4.401 3.960 0.001 0.000 0.262 2 G C -0.246 174.580 174.900 -0.123 0.000 1.231 2 G CA 0.111 45.168 45.100 -0.073 0.000 1.608 2 G HN 0.262 nan 8.290 nan 0.000 0.628 3 F N -1.130 118.947 119.950 0.212 0.000 2.637 3 F HA 0.317 4.844 4.527 0.000 0.000 0.284 3 F C 0.878 176.831 175.800 0.256 0.000 1.105 3 F CA -1.414 56.732 58.000 0.243 0.000 1.356 3 F CB -0.134 38.979 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 0.001 0.000 0.329 4 Y C 1.262 177.348 175.900 0.310 0.000 1.211 4 Y CA 0.357 58.627 58.100 0.282 0.000 1.512 4 Y CB -0.507 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 1.973 120.800 119.070 -0.405 0.000 3.047 5 H HA -0.226 4.330 4.556 0.001 0.000 0.263 5 H C 0.060 175.280 175.328 -0.179 0.000 1.168 5 H CA 0.901 56.750 56.048 -0.332 0.000 1.152 5 H CB -0.390 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 1.036 121.480 120.400 0.072 0.000 2.185 6 K HA 0.224 4.545 4.320 0.001 0.000 0.271 6 K C 0.378 177.035 176.600 0.095 0.000 1.013 6 K CA -0.230 56.106 56.287 0.083 0.000 0.943 6 K CB 0.573 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 0.889 120.094 119.070 0.226 0.000 2.509 7 H HA 0.233 4.789 4.556 0.001 0.000 0.359 7 H C -0.712 174.942 175.328 0.543 0.000 1.253 7 H CA -0.206 55.989 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 0.001 0.000 0.371 8 F C -0.221 175.805 175.800 0.377 0.000 1.159 8 F CA -0.264 58.062 58.000 0.544 0.000 1.174 8 F CB -0.161 39.131 39.000 0.487 0.000 1.419 8 F HN 0.287 nan 8.300 nan 0.000 0.514 9 L N 3.110 124.382 121.223 0.082 0.000 2.362 9 L HA 0.270 4.611 4.340 0.001 0.000 0.204 9 L C 0.158 176.951 176.870 -0.129 0.000 1.060 9 L CA 0.162 55.011 54.840 0.016 0.000 0.827 9 L CB -0.031 42.022 42.059 -0.009 0.000 1.027 9 L HN 0.297 nan 8.230 nan 0.000 0.474 10 K N -1.075 119.149 120.400 -0.293 0.000 2.536 10 K HA 0.356 4.677 4.320 0.001 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 2.103 34.118 32.500 -0.809 0.000 1.423 10 K HN -0.181 nan 8.250 nan 0.000 0.438 11 L N 1.005 122.033 121.223 -0.325 0.000 2.141 11 L HA -0.074 4.266 4.340 0.001 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 0.604 nan 8.230 nan 0.000 0.437 12 L N -0.270 120.856 121.223 -0.162 0.000 2.633 12 L HA -0.147 4.193 4.340 0.001 0.000 0.235 12 L C 0.960 177.731 176.870 -0.165 0.000 1.163 12 L CA 0.305 55.066 54.840 -0.131 0.000 0.859 12 L CB -0.412 41.549 42.059 -0.163 0.000 0.973 12 L HN 0.228 nan 8.230 nan 0.000 0.451 13 D N -0.537 119.712 120.400 -0.252 0.000 2.328 13 D HA 0.097 4.737 4.640 0.001 0.000 0.226 13 D C -0.157 175.689 176.300 -0.757 0.000 1.066 13 D CA 0.555 54.278 54.000 -0.462 0.000 0.861 13 D CB 0.093 40.565 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 4.811 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 1.234 40.279 39.000 0.075 0.000 1.209 14 F HN -0.363 nan 8.300 nan 0.000 0.462 15 T N -0.846 113.808 114.554 0.167 0.000 2.868 15 T HA 0.240 4.590 4.350 0.001 0.000 0.292 15 T C -2.143 172.629 174.700 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 70.154 68.868 0.044 0.000 0.991 15 T HN 0.264 nan 8.240 nan 0.000 0.531 16 P HA -0.106 nan 4.420 nan 0.000 0.216 16 P C 1.662 179.022 177.300 0.099 0.000 1.150 16 P CA 1.570 64.718 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 -0.370 122.503 122.820 0.089 0.000 1.933 17 A HA -0.231 4.089 4.320 0.001 0.000 0.218 17 A C 2.153 179.816 177.584 0.132 0.000 1.175 17 A CA 1.632 53.724 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 -0.815 119.475 120.200 0.151 0.000 2.072 18 E HA -0.166 4.184 4.350 0.001 0.000 0.191 18 E C 1.958 178.773 176.600 0.360 0.000 0.985 18 E CA 1.155 57.705 56.400 0.250 0.000 0.801 18 E CB -0.240 29.591 29.700 0.218 0.000 0.750 18 E HN 0.511 nan 8.360 nan 0.000 0.452 19 L N 1.646 123.005 121.223 0.227 0.000 2.079 19 L HA -0.185 4.155 4.340 0.001 0.000 0.210 19 L C 1.772 178.703 176.870 0.101 0.000 1.081 19 L CA 1.674 56.592 54.840 0.130 0.000 0.752 19 L CB -0.372 41.738 42.059 0.086 0.000 0.896 19 L HN 0.087 nan 8.230 nan 0.000 0.433 20 N N -1.410 117.366 118.700 0.127 0.000 2.270 20 N HA -0.157 4.583 4.740 0.001 0.000 0.181 20 N C 1.925 177.498 175.510 0.105 0.000 1.016 20 N CA 1.145 54.270 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 0.675 116.457 115.700 0.136 0.000 2.368 21 S HA -0.059 4.412 4.470 0.001 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 -0.182 63.176 63.200 0.263 0.000 0.838 21 S HN 0.181 nan 8.310 nan 0.000 0.462 22 L N 1.267 122.493 121.223 0.006 0.000 2.017 22 L HA 0.063 4.403 4.340 0.001 0.000 0.208 22 L C 2.147 178.930 176.870 -0.145 0.000 1.073 22 L CA 1.531 56.251 54.840 -0.200 0.000 0.745 22 L CB -0.963 40.933 42.059 -0.272 0.000 0.894 22 L HN 0.318 nan 8.230 nan 0.000 0.432 23 L N -0.706 120.481 121.223 -0.060 0.000 2.079 23 L HA -0.251 4.089 4.340 0.001 0.000 0.210 23 L C 2.628 179.484 176.870 -0.023 0.000 1.081 23 L CA 1.778 56.602 54.840 -0.027 0.000 0.752 23 L CB -0.722 41.368 42.059 0.052 0.000 0.896 23 L HN 0.492 nan 8.230 nan 0.000 0.433 24 Q N -1.199 118.596 119.800 -0.009 0.000 2.079 24 Q HA -0.222 4.118 4.340 0.001 0.000 0.200 24 Q C 2.238 178.213 176.000 -0.042 0.000 0.974 24 Q CA 1.611 57.406 55.803 -0.013 0.000 0.840 24 Q CB -0.167 28.578 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 0.001 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 -0.882 41.101 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 4.162 4.320 0.001 0.000 0.217 26 A C 2.479 180.003 177.584 -0.101 0.000 1.186 26 A CA 2.085 54.054 52.037 -0.114 0.000 0.624 26 A CB -1.310 17.620 19.000 -0.117 0.000 0.822 26 A HN 0.607 nan 8.150 nan 0.000 0.444 27 A N -0.387 122.380 122.820 -0.089 0.000 1.933 27 A HA -0.173 4.147 4.320 0.001 0.000 0.218 27 A C 2.138 179.661 177.584 -0.103 0.000 1.175 27 A CA 2.031 54.010 52.037 -0.097 0.000 0.628 27 A CB -0.433 18.530 19.000 -0.061 0.000 0.814 27 A HN 0.603 nan 8.150 nan 0.000 0.444 28 K N -0.791 119.561 120.400 -0.080 0.000 2.001 28 K HA -0.105 4.215 4.320 0.001 0.000 0.208 28 K C 1.786 178.341 176.600 -0.076 0.000 1.048 28 K CA 1.355 57.602 56.287 -0.068 0.000 0.932 28 K CB -0.315 32.155 32.500 -0.050 0.000 0.715 28 K HN 0.264 nan 8.250 nan 0.000 0.437 29 L N 2.174 123.351 121.223 -0.076 0.000 2.079 29 L HA -0.170 4.170 4.340 0.001 0.000 0.210 29 L C 2.449 179.277 176.870 -0.072 0.000 1.081 29 L CA 1.714 56.519 54.840 -0.059 0.000 0.752 29 L CB -0.659 41.368 42.059 -0.053 0.000 0.896 29 L HN 0.257 nan 8.230 nan 0.000 0.433 30 K N -0.750 119.537 120.400 -0.188 0.000 2.002 30 K HA -0.169 4.151 4.320 0.001 0.000 0.209 30 K C 2.070 178.524 176.600 -0.244 0.000 1.048 30 K CA 1.411 57.425 56.287 -0.454 0.000 0.930 30 K CB -0.146 31.930 32.500 -0.708 0.000 0.714 30 K HN 0.264 nan 8.250 nan 0.000 0.438 31 A N 1.301 124.019 122.820 -0.171 0.000 1.933 31 A HA -0.190 4.130 4.320 0.001 0.000 0.218 31 A C 1.637 179.181 177.584 -0.067 0.000 1.175 31 A CA 2.122 54.096 52.037 -0.106 0.000 0.628 31 A CB -0.651 18.298 19.000 -0.085 0.000 0.814 31 A HN 0.437 nan 8.150 nan 0.000 0.444 32 D N -0.719 119.647 120.400 -0.056 0.000 2.144 32 D HA -0.113 4.527 4.640 0.001 0.000 0.199 32 D C 1.932 178.221 176.300 -0.018 0.000 0.984 32 D CA 1.412 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 0.538 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 0.001 0.000 0.205 33 K C 1.739 178.345 176.600 0.010 0.000 1.050 33 K CA 0.919 57.216 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 -0.188 120.207 120.400 -0.008 0.000 2.097 34 K HA -0.026 4.294 4.320 0.001 0.000 0.205 34 K C 1.997 178.591 176.600 -0.011 0.000 1.050 34 K CA 1.271 57.553 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 -0.391 115.299 115.700 -0.017 0.000 2.515 35 S HA 0.010 4.480 4.470 0.001 0.000 0.231 35 S C 1.262 175.857 174.600 -0.008 0.000 0.987 35 S CA 0.841 59.032 58.200 -0.014 0.000 0.936 35 S CB 0.166 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 1.591 110.388 108.800 -0.004 0.000 2.162 36 G HA2 -0.243 3.717 3.960 0.001 0.000 0.260 36 G HA3 -0.243 3.717 3.960 0.001 0.000 0.260 36 G C 0.514 175.414 174.900 -0.000 0.000 0.976 36 G CA 0.312 45.412 45.100 0.000 0.000 0.655 36 G HN 0.406 nan 8.290 nan 0.000 0.533 37 K N 0.790 121.188 120.400 -0.004 0.000 2.596 37 K HA 0.184 4.505 4.320 0.001 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 0.357 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 2.196 122.397 120.200 0.001 0.000 2.265 38 E HA -0.036 4.314 4.350 0.001 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 0.455 30.160 29.700 0.008 0.000 1.017 38 E HN 0.113 nan 8.360 nan 0.000 0.431 39 E N 3.474 123.676 120.200 0.004 0.000 2.130 39 E HA 0.303 4.653 4.350 0.001 0.000 0.284 39 E C -1.039 175.568 176.600 0.012 0.000 1.018 39 E CA -0.649 55.756 56.400 0.008 0.000 0.817 39 E CB 0.925 30.629 29.700 0.006 0.000 1.078 39 E HN 0.587 nan 8.360 nan 0.000 0.396 40 A N 4.691 127.522 122.820 0.019 0.000 2.520 40 A HA 0.048 4.368 4.320 0.001 0.000 0.245 40 A C 0.591 178.193 177.584 0.030 0.000 1.072 40 A CA 0.071 52.124 52.037 0.027 0.000 0.761 40 A CB 0.550 19.572 19.000 0.036 0.000 1.004 40 A HN 0.715 nan 8.150 nan 0.000 0.499 41 K N 1.386 121.806 120.400 0.033 0.000 2.424 41 K HA 0.323 4.643 4.320 0.001 0.000 0.198 41 K C 0.805 177.442 176.600 0.062 0.000 1.190 41 K CA 0.625 56.938 56.287 0.042 0.000 0.935 41 K CB 0.181 32.702 32.500 0.034 0.000 1.087 41 K HN 0.650 nan 8.250 nan 0.000 0.524 42 L N 1.865 123.127 121.223 0.064 0.000 2.715 42 L HA 0.184 4.525 4.340 0.001 0.000 0.238 42 L C -0.158 176.768 176.870 0.093 0.000 1.212 42 L CA -0.169 54.723 54.840 0.088 0.000 1.017 42 L CB -0.355 41.755 42.059 0.084 0.000 1.269 42 L HN -0.020 nan 8.230 nan 0.000 0.452 43 T N 0.929 115.531 114.554 0.080 0.000 2.905 43 T HA 0.157 4.508 4.350 0.001 0.000 0.299 43 T C 1.278 176.028 174.700 0.084 0.000 1.024 43 T CA 1.181 63.328 62.100 0.078 0.000 1.151 43 T CB 0.748 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 0.001 0.000 0.257 44 G HA3 -0.225 3.735 3.960 0.001 0.000 0.257 44 G C 0.110 175.067 174.900 0.096 0.000 0.983 44 G CA -0.083 45.067 45.100 0.082 0.000 0.676 44 G HN 0.580 nan 8.290 nan 0.000 0.528 45 K N 0.747 121.218 120.400 0.119 0.000 2.156 45 K HA 0.393 4.713 4.320 0.001 0.000 0.271 45 K C -0.085 176.615 176.600 0.166 0.000 0.995 45 K CA -0.622 55.750 56.287 0.141 0.000 0.890 45 K CB 0.937 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 2.806 121.612 118.700 0.178 0.000 2.399 46 N HA 0.445 5.185 4.740 0.001 0.000 0.295 46 N C -0.391 175.368 175.510 0.415 0.000 1.048 46 N CA -0.465 52.734 53.050 0.248 0.000 0.886 46 N CB 1.634 40.194 38.487 0.123 0.000 1.185 46 N HN 0.370 nan 8.380 nan 0.000 0.487 47 I N 1.158 121.980 120.570 0.421 0.000 2.436 47 I HA 0.414 4.584 4.170 0.001 0.000 0.289 47 I C 0.083 176.232 176.117 0.054 0.000 1.010 47 I CA -0.890 60.597 61.300 0.312 0.000 1.098 47 I CB 1.842 40.035 38.000 0.323 0.000 1.266 47 I HN 0.411 nan 8.210 nan 0.000 0.434 48 A N 7.436 129.992 122.820 -0.441 0.000 2.316 48 A HA 0.797 5.117 4.320 0.001 0.000 0.284 48 A C -0.528 176.912 177.584 -0.239 0.000 1.115 48 A CA -0.329 51.314 52.037 -0.656 0.000 0.812 48 A CB 0.477 18.813 19.000 -1.106 0.000 1.064 48 A HN 0.731 nan 8.150 nan 0.000 0.489 49 L N 3.647 124.813 121.223 -0.096 0.000 2.401 49 L HA 0.345 4.685 4.340 0.001 0.000 0.263 49 L C -0.830 176.075 176.870 0.059 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 2.788 123.293 120.570 -0.109 0.000 2.436 50 I HA 0.146 4.316 4.170 0.001 0.000 0.289 50 I C -0.565 175.374 176.117 -0.297 0.000 1.083 50 I CA 0.305 61.543 61.300 -0.102 0.000 1.372 50 I CB 0.328 38.336 38.000 0.013 0.000 1.408 50 I HN 0.341 nan 8.210 nan 0.000 0.516 51 F N 5.416 125.275 119.950 -0.151 0.000 2.427 51 F HA 0.302 4.829 4.527 0.000 0.000 0.348 51 F C 1.182 176.902 175.800 -0.133 0.000 1.125 51 F CA -0.380 57.541 58.000 -0.132 0.000 0.989 51 F CB 1.359 40.405 39.000 0.076 0.000 1.165 51 F HN 0.481 nan 8.300 nan 0.000 0.442 52 E N 1.936 122.065 120.200 -0.119 0.000 2.431 52 E HA 0.086 4.436 4.350 0.001 0.000 0.200 52 E C 0.086 176.686 176.600 0.000 0.000 0.995 52 E CA 0.338 56.744 56.400 0.010 0.000 0.915 52 E CB 0.638 30.394 29.700 0.094 0.000 0.930 52 E HN 0.507 nan 8.360 nan 0.000 0.496 53 K N 0.978 121.320 120.400 -0.097 0.000 2.238 53 K HA 0.211 4.531 4.320 0.001 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 1.323 33.680 32.500 -0.237 0.000 1.154 53 K HN -0.135 nan 8.250 nan 0.000 0.439 54 D N 0.547 120.990 120.400 0.071 0.000 2.363 54 D HA 0.108 4.748 4.640 0.001 0.000 0.240 54 D C -0.316 176.039 176.300 0.092 0.000 1.236 54 D CA 0.521 54.571 54.000 0.083 0.000 0.927 54 D CB 1.277 42.110 40.800 0.054 0.000 1.150 54 D HN 0.281 nan 8.370 nan 0.000 0.458 55 S N -1.362 114.350 115.700 0.021 0.000 2.579 55 S HA 0.277 4.747 4.470 0.001 0.000 0.290 55 S C -0.037 174.515 174.600 -0.081 0.000 1.123 55 S CA -0.573 57.634 58.200 0.011 0.000 0.894 55 S CB 1.296 64.560 63.200 0.107 0.000 1.095 55 S HN 0.338 nan 8.310 nan 0.000 0.450 56 T N 3.999 118.534 114.554 -0.031 0.000 3.234 56 T HA 0.199 4.549 4.350 0.001 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 -0.301 68.557 68.868 -0.016 0.000 0.994 56 T HN 0.570 nan 8.240 nan 0.000 0.412 57 R N 1.145 121.659 120.500 0.024 0.000 2.103 57 R HA -0.089 4.251 4.340 0.001 0.000 0.234 57 R C 2.708 179.049 176.300 0.068 0.000 1.132 57 R CA 2.159 58.282 56.100 0.039 0.000 0.925 57 R CB -1.033 29.303 30.300 0.061 0.000 0.842 57 R HN 0.285 nan 8.270 nan 0.000 0.430 58 T N 0.747 115.396 114.554 0.157 0.000 2.665 58 T HA -0.248 4.102 4.350 0.001 0.000 0.268 58 T C 1.756 176.682 174.700 0.377 0.000 1.035 58 T CA 1.967 64.246 62.100 0.298 0.000 1.151 58 T CB -0.302 68.823 68.868 0.429 0.000 0.862 58 T HN 0.270 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 4.299 4.340 0.001 0.000 0.232 59 R C 2.502 178.788 176.300 -0.024 0.000 1.138 59 R CA 2.005 58.058 56.100 -0.079 0.000 0.936 59 R CB -1.305 28.597 30.300 -0.664 0.000 0.839 59 R HN 0.392 nan 8.270 nan 0.000 0.429 60 C N 0.346 119.601 119.300 -0.075 0.000 2.413 60 C HA -0.055 4.406 4.460 0.001 0.000 0.276 60 C C 2.860 177.815 174.990 -0.058 0.000 1.248 60 C CA 1.347 60.323 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 0.001 0.000 0.224 61 S C 1.486 175.965 174.600 -0.202 0.000 1.035 61 S CA 1.661 59.774 58.200 -0.144 0.000 1.018 61 S CB -0.496 62.606 63.200 -0.163 0.000 0.876 61 S HN 0.571 nan 8.310 nan 0.000 0.448 62 F N 1.894 121.797 119.950 -0.080 0.000 2.171 62 F HA -0.066 4.461 4.527 0.000 0.000 0.300 62 F C 2.513 178.200 175.800 -0.188 0.000 1.090 62 F CA 1.049 58.993 58.000 -0.094 0.000 1.293 62 F CB -0.268 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 -0.523 119.643 120.200 -0.056 0.000 2.015 63 E HA -0.191 4.159 4.350 0.001 0.000 0.191 63 E C 2.442 178.703 176.600 -0.564 0.000 0.991 63 E CA 1.520 57.693 56.400 -0.378 0.000 0.802 63 E CB -0.884 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 1.357 121.137 119.914 -0.223 0.000 2.358 64 V HA -0.195 3.925 4.120 0.001 0.000 0.246 64 V C 2.236 178.263 176.094 -0.111 0.000 1.047 64 V CA 2.097 64.353 62.300 -0.073 0.000 1.035 64 V CB -0.382 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 -0.030 122.680 122.820 -0.183 0.000 1.940 65 A HA -0.069 4.251 4.320 0.001 0.000 0.219 65 A C 2.436 179.938 177.584 -0.137 0.000 1.176 65 A CA 2.342 54.269 52.037 -0.184 0.000 0.631 65 A CB -1.021 17.801 19.000 -0.297 0.000 0.814 65 A HN 0.907 nan 8.150 nan 0.000 0.446 66 A N -1.340 121.380 122.820 -0.167 0.000 1.898 66 A HA -0.003 4.317 4.320 0.001 0.000 0.216 66 A C 2.059 179.647 177.584 0.007 0.000 1.181 66 A CA 1.458 53.438 52.037 -0.095 0.000 0.620 66 A CB -0.762 18.161 19.000 -0.128 0.000 0.819 66 A HN 0.527 nan 8.150 nan 0.000 0.442 67 Y N 1.022 121.340 120.300 0.029 0.000 2.274 67 Y HA -0.158 4.393 4.550 0.001 0.000 0.290 67 Y C 2.121 178.029 175.900 0.013 0.000 1.145 67 Y CA 0.860 58.975 58.100 0.026 0.000 1.203 67 Y CB -0.721 37.749 38.460 0.018 0.000 0.984 67 Y HN 0.342 nan 8.280 nan 0.000 0.533 68 D N -0.582 119.903 120.400 0.142 0.000 2.117 68 D HA -0.139 4.501 4.640 0.001 0.000 0.198 68 D C 1.757 178.092 176.300 0.058 0.000 0.982 68 D CA 1.078 55.125 54.000 0.077 0.000 0.828 68 D CB -0.286 40.533 40.800 0.032 0.000 0.967 68 D HN 0.233 nan 8.370 nan 0.000 0.464 69 Q N -0.381 119.446 119.800 0.045 0.000 2.466 69 Q HA 0.206 4.546 4.340 0.001 0.000 0.210 69 Q C 0.872 176.912 176.000 0.067 0.000 0.961 69 Q CA 0.559 56.385 55.803 0.038 0.000 0.953 69 Q CB -0.126 28.618 28.738 0.010 0.000 1.011 69 Q HN 0.321 nan 8.270 nan 0.000 0.516 70 G N -1.395 107.462 108.800 0.095 0.000 2.143 70 G HA2 -0.261 3.699 3.960 0.001 0.000 0.248 70 G HA3 -0.261 3.699 3.960 0.001 0.000 0.248 70 G C 0.138 175.115 174.900 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 -0.839 122.069 122.820 0.148 0.000 2.282 71 A HA 0.950 5.271 4.320 0.001 0.000 0.319 71 A C 0.420 178.142 177.584 0.230 0.000 1.121 71 A CA -0.300 51.835 52.037 0.164 0.000 0.836 71 A CB 0.899 19.986 19.000 0.144 0.000 1.146 71 A HN 0.434 nan 8.150 nan 0.000 0.494 72 R N -0.855 119.783 120.500 0.229 0.000 2.828 72 R HA 0.728 5.068 4.340 0.001 0.000 0.264 72 R C -1.042 175.415 176.300 0.263 0.000 1.022 72 R CA -0.446 55.830 56.100 0.294 0.000 1.021 72 R CB 1.810 32.254 30.300 0.240 0.000 1.163 72 R HN 0.445 nan 8.270 nan 0.000 0.494 73 V N 0.251 120.336 119.914 0.285 0.000 2.823 73 V HA 0.547 4.668 4.120 0.001 0.000 0.312 73 V C -0.835 175.409 176.094 0.251 0.000 1.072 73 V CA -0.549 61.884 62.300 0.222 0.000 0.937 73 V CB 2.626 34.498 31.823 0.082 0.000 1.013 73 V HN 0.768 nan 8.190 nan 0.000 0.430 74 T N 3.698 118.383 114.554 0.218 0.000 2.864 74 T HA 0.341 4.691 4.350 0.001 0.000 0.299 74 T C -1.221 173.582 174.700 0.173 0.000 1.011 74 T CA -0.179 62.044 62.100 0.205 0.000 0.975 74 T CB 0.494 69.508 68.868 0.242 0.000 0.962 74 T HN 0.512 nan 8.240 nan 0.000 0.448 75 Y N 5.616 125.961 120.300 0.075 0.000 2.425 75 Y HA 0.441 4.991 4.550 0.000 0.000 0.347 75 Y C -0.837 175.104 175.900 0.068 0.000 0.976 75 Y CA -1.617 56.524 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 7.955 128.996 121.223 -0.304 0.000 2.352 76 L HA 0.382 4.722 4.340 0.001 0.000 0.272 76 L C 1.012 177.577 176.870 -0.508 0.000 1.109 76 L CA -0.294 54.351 54.840 -0.325 0.000 0.952 76 L CB -0.219 41.755 42.059 -0.141 0.000 1.314 76 L HN 0.887 nan 8.230 nan 0.000 0.427 77 G N 3.914 112.171 108.800 -0.905 0.000 2.683 77 G HA2 0.305 4.266 3.960 0.001 0.000 0.260 77 G HA3 0.305 4.266 3.960 0.001 0.000 0.260 77 G C -2.239 172.562 174.900 -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 0.118 nan 4.420 nan 0.000 0.264 78 P C -0.344 176.976 177.300 0.033 0.000 1.229 78 P CA 0.304 63.434 63.100 0.050 0.000 0.780 78 P CB 0.362 32.120 31.700 0.097 0.000 0.808 79 S N 2.585 118.303 115.700 0.030 0.000 3.459 79 S HA -0.045 4.426 4.470 0.001 0.000 0.622 79 S C 0.990 175.593 174.600 0.006 0.000 0.790 79 S CA 0.880 59.096 58.200 0.025 0.000 1.329 79 S CB -1.446 61.778 63.200 0.040 0.000 1.315 79 S HN 0.936 nan 8.310 nan 0.000 0.683 80 G N 1.658 110.455 108.800 -0.005 0.000 4.187 80 G HA2 0.270 4.230 3.960 0.001 0.000 0.174 80 G HA3 0.270 4.230 3.960 0.001 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 0.441 4.911 4.470 0.001 0.000 0.292 81 S C 0.812 175.411 174.600 -0.002 0.000 1.125 81 S CA -0.577 57.618 58.200 -0.009 0.000 1.013 81 S CB 1.277 64.466 63.200 -0.018 0.000 1.192 81 S HN 0.130 nan 8.310 nan 0.000 0.535 82 Q N -0.045 119.750 119.800 -0.007 0.000 2.389 82 Q HA 0.074 4.414 4.340 0.001 0.000 0.204 82 Q C 1.768 177.752 176.000 -0.027 0.000 0.944 82 Q CA 0.304 56.097 55.803 -0.016 0.000 0.908 82 Q CB -0.513 28.210 28.738 -0.026 0.000 1.002 82 Q HN 0.612 nan 8.270 nan 0.000 0.493 83 I N 1.292 121.852 120.570 -0.016 0.000 2.567 83 I HA -0.115 4.056 4.170 0.001 0.000 0.257 83 I C 1.912 178.078 176.117 0.082 0.000 1.184 83 I CA 1.204 62.501 61.300 -0.005 0.000 1.451 83 I CB -0.663 37.346 38.000 0.016 0.000 1.089 83 I HN 0.127 nan 8.210 nan 0.000 0.441 84 G N -0.225 108.630 108.800 0.091 0.000 2.547 84 G HA2 -0.256 3.704 3.960 0.001 0.000 0.221 84 G HA3 -0.256 3.704 3.960 0.001 0.000 0.221 84 G C 0.271 175.327 174.900 0.259 0.000 1.140 84 G CA 1.367 46.551 45.100 0.140 0.000 0.760 84 G HN 0.664 nan 8.290 nan 0.000 0.583 85 H N -2.153 116.920 119.070 0.005 0.000 6.223 85 H HA -0.023 4.533 4.556 0.001 0.000 0.881 85 H C -0.002 175.319 175.328 -0.011 0.000 1.981 85 H CA 0.573 56.616 56.048 -0.008 0.000 1.408 85 H CB -0.511 29.242 29.762 -0.015 0.000 4.658 85 H HN 0.361 nan 8.280 nan 0.000 0.682 86 K N 2.477 122.852 120.400 -0.041 0.000 2.343 86 K HA 0.046 4.366 4.320 0.001 0.000 0.168 86 K C -0.659 175.879 176.600 -0.103 0.000 1.857 86 K CA 0.234 56.496 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 0.001 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 31.705 29.700 -0.145 0.000 1.218 87 E HN 0.069 nan 8.360 nan 0.000 0.435 88 S N 3.555 119.114 115.700 -0.235 0.000 2.558 88 S HA 0.000 4.471 4.470 0.001 0.000 0.288 88 S C 1.733 176.203 174.600 -0.216 0.000 1.318 88 S CA -0.417 57.648 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 2.189 122.653 120.570 -0.177 0.000 2.361 89 I HA -0.126 4.045 4.170 0.001 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 1.344 121.622 120.400 -0.204 0.000 2.063 90 K HA -0.212 4.109 4.320 0.001 0.000 0.208 90 K C 1.691 178.127 176.600 -0.274 0.000 1.048 90 K CA 2.108 58.186 56.287 -0.349 0.000 0.928 90 K CB 0.009 32.206 32.500 -0.505 0.000 0.713 90 K HN 0.291 nan 8.250 nan 0.000 0.442 91 D N -0.183 120.094 120.400 -0.204 0.000 2.117 91 D HA -0.102 4.539 4.640 0.001 0.000 0.198 91 D C 1.838 178.080 176.300 -0.097 0.000 0.982 91 D CA 1.338 55.253 54.000 -0.142 0.000 0.828 91 D CB -0.546 40.181 40.800 -0.122 0.000 0.967 91 D HN 0.224 nan 8.370 nan 0.000 0.464 92 T N 0.903 115.396 114.554 -0.101 0.000 2.720 92 T HA -0.167 4.183 4.350 0.001 0.000 0.268 92 T C 1.983 176.656 174.700 -0.045 0.000 1.037 92 T CA 1.644 63.702 62.100 -0.069 0.000 1.144 92 T CB -0.312 68.509 68.868 -0.078 0.000 0.864 92 T HN 0.207 nan 8.240 nan 0.000 0.444 93 A N 1.882 124.668 122.820 -0.056 0.000 1.845 93 A HA -0.136 4.184 4.320 0.001 0.000 0.215 93 A C 2.343 179.932 177.584 0.008 0.000 1.195 93 A CA 1.559 53.580 52.037 -0.026 0.000 0.616 93 A CB -0.594 18.407 19.000 0.001 0.000 0.832 93 A HN 0.426 nan 8.150 nan 0.000 0.443 94 R N -0.751 119.752 120.500 0.006 0.000 2.159 94 R HA -0.083 4.257 4.340 0.001 0.000 0.237 94 R C 1.943 178.256 176.300 0.022 0.000 1.131 94 R CA 1.285 57.400 56.100 0.025 0.000 0.982 94 R CB -0.488 29.814 30.300 0.003 0.000 0.868 94 R HN 0.430 nan 8.270 nan 0.000 0.453 95 V N 1.114 121.036 119.914 0.012 0.000 2.273 95 V HA -0.175 3.945 4.120 0.001 0.000 0.242 95 V C 2.247 178.382 176.094 0.069 0.000 1.035 95 V CA 1.461 63.778 62.300 0.029 0.000 1.013 95 V CB -0.322 31.511 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 -0.112 4.228 4.340 0.001 0.000 0.211 96 L C 2.579 179.567 176.870 0.196 0.000 1.089 96 L CA 1.670 56.619 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 -0.324 108.534 108.800 0.096 0.000 2.448 97 G HA2 -0.206 3.754 3.960 0.001 0.000 0.219 97 G HA3 -0.206 3.754 3.960 0.001 0.000 0.219 97 G C 1.692 176.635 174.900 0.071 0.000 1.127 97 G CA 0.171 45.316 45.100 0.076 0.000 0.766 97 G HN 0.189 nan 8.290 nan 0.000 0.552 98 R N -0.414 120.122 120.500 0.061 0.000 2.189 98 R HA 0.215 4.555 4.340 0.001 0.000 0.218 98 R C 2.226 178.529 176.300 0.005 0.000 1.074 98 R CA 0.618 56.738 56.100 0.034 0.000 0.991 98 R CB -0.314 30.001 30.300 0.026 0.000 0.883 98 R HN 0.453 nan 8.270 nan 0.000 0.457 99 M N -1.646 117.953 119.600 -0.002 0.000 2.730 99 M HA 0.128 4.608 4.480 0.001 0.000 0.258 99 M C -0.023 176.092 176.300 -0.308 0.000 1.279 99 M CA 0.587 55.780 55.300 -0.178 0.000 1.183 99 M CB 0.272 32.700 32.600 -0.286 0.000 1.291 99 M HN -0.156 nan 8.290 nan 0.000 0.518 100 Y N 0.560 120.872 120.300 0.018 0.000 2.458 100 Y HA 0.156 4.707 4.550 0.001 0.000 0.322 100 Y C 1.020 176.928 175.900 0.013 0.000 1.259 100 Y CA -0.691 57.423 58.100 0.023 0.000 1.302 100 Y CB 0.549 39.016 38.460 0.011 0.000 1.314 100 Y HN 0.002 nan 8.280 nan 0.000 0.509 101 D N -0.102 120.423 120.400 0.208 0.000 2.366 101 D HA 0.210 4.850 4.640 0.001 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 0.839 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 0.291 109.108 108.800 0.029 0.000 2.673 102 G HA2 0.579 4.540 3.960 0.001 0.000 0.292 102 G HA3 0.579 4.540 3.960 0.001 0.000 0.292 102 G C -1.609 173.089 174.900 -0.337 0.000 1.450 102 G CA -0.601 44.326 45.100 -0.289 0.000 0.837 102 G HN -0.015 nan 8.290 nan 0.000 0.505 103 I N 0.822 120.999 120.570 -0.656 0.000 2.569 103 I HA 0.369 4.539 4.170 0.001 0.000 0.290 103 I C -0.436 175.450 176.117 -0.384 0.000 1.088 103 I CA -0.789 60.268 61.300 -0.404 0.000 1.047 103 I CB 2.473 40.295 38.000 -0.296 0.000 1.237 103 I HN 0.358 nan 8.210 nan 0.000 0.421 104 Q N 4.993 124.678 119.800 -0.192 0.000 2.235 104 Q HA 0.377 4.718 4.340 0.001 0.000 0.256 104 Q C -2.046 173.836 176.000 -0.196 0.000 0.951 104 Q CA -0.546 55.142 55.803 -0.193 0.000 0.890 104 Q CB 2.560 30.950 28.738 -0.580 0.000 1.279 104 Q HN 0.606 nan 8.270 nan 0.000 0.444 105 Y N 2.376 122.500 120.300 -0.294 0.000 2.354 105 Y HA 0.444 4.994 4.550 0.000 0.000 0.330 105 Y C -1.334 174.362 175.900 -0.340 0.000 1.011 105 Y CA -0.833 57.085 58.100 -0.304 0.000 1.099 105 Y CB 1.387 39.741 38.460 -0.177 0.000 1.179 105 Y HN 0.658 nan 8.280 nan 0.000 0.442 106 R N 3.969 123.713 120.500 -1.259 0.000 2.445 106 R HA 0.840 5.180 4.340 0.001 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 1.357 31.131 30.300 -0.876 0.000 1.144 106 R HN 0.949 nan 8.270 nan 0.000 0.447 107 G N 2.001 110.359 108.800 -0.738 0.000 2.450 107 G HA2 0.146 4.107 3.960 0.001 0.000 0.273 107 G HA3 0.146 4.107 3.960 0.001 0.000 0.273 107 G C -1.837 172.938 174.900 -0.208 0.000 1.221 107 G CA -0.626 44.201 45.100 -0.454 0.000 0.900 107 G HN 0.354 nan 8.290 nan 0.000 0.483 108 Y N 1.423 121.791 120.300 0.112 0.000 2.593 108 Y HA 0.559 5.109 4.550 0.001 0.000 0.331 108 Y C 0.799 176.746 175.900 0.079 0.000 0.986 108 Y CA -0.033 58.106 58.100 0.066 0.000 1.262 108 Y CB 1.158 39.637 38.460 0.031 0.000 1.098 108 Y HN 1.492 nan 8.280 nan 0.000 0.506 109 G N 2.516 111.422 108.800 0.176 0.000 3.190 109 G HA2 -0.190 3.771 3.960 0.001 0.000 0.686 109 G HA3 -0.190 3.771 3.960 0.001 0.000 0.686 109 G C 0.273 175.241 174.900 0.113 0.000 1.033 109 G CA -0.849 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 1.024 120.879 119.800 0.093 0.000 2.234 110 Q HA -0.134 4.207 4.340 0.001 0.000 0.206 110 Q C 2.474 178.497 176.000 0.040 0.000 0.980 110 Q CA 2.359 58.222 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 0.537 120.753 120.200 0.026 0.000 2.070 111 E HA -0.198 4.153 4.350 0.001 0.000 0.197 111 E C 2.010 178.584 176.600 -0.043 0.000 1.004 111 E CA 1.255 57.654 56.400 -0.002 0.000 0.805 111 E CB -0.266 29.436 29.700 0.004 0.000 0.744 111 E HN 0.238 nan 8.360 nan 0.000 0.451 112 I N 0.878 121.412 120.570 -0.060 0.000 2.091 112 I HA -0.230 3.940 4.170 0.001 0.000 0.239 112 I C 2.487 178.407 176.117 -0.328 0.000 1.061 112 I CA 1.148 62.342 61.300 -0.177 0.000 1.317 112 I CB -1.284 36.605 38.000 -0.185 0.000 1.031 112 I HN 0.103 nan 8.210 nan 0.000 0.401 113 V N 0.828 120.544 119.914 -0.329 0.000 2.626 113 V HA -0.223 3.898 4.120 0.001 0.000 0.252 113 V C 2.415 178.382 176.094 -0.213 0.000 1.067 113 V CA 1.693 63.797 62.300 -0.328 0.000 1.081 113 V CB -0.341 31.438 31.823 -0.072 0.000 0.686 113 V HN 0.425 nan 8.190 nan 0.000 0.468 114 E N -0.687 119.430 120.200 -0.139 0.000 2.072 114 E HA -0.157 4.194 4.350 0.001 0.000 0.190 114 E C 2.214 178.740 176.600 -0.124 0.000 0.982 114 E CA 1.679 58.002 56.400 -0.128 0.000 0.803 114 E CB -0.242 29.415 29.700 -0.072 0.000 0.755 114 E HN 0.564 nan 8.360 nan 0.000 0.453 115 T N 1.639 116.147 114.554 -0.077 0.000 2.788 115 T HA -0.132 4.218 4.350 0.001 0.000 0.268 115 T C 1.817 176.534 174.700 0.029 0.000 1.044 115 T CA 0.668 62.782 62.100 0.024 0.000 1.139 115 T CB -0.177 68.707 68.868 0.026 0.000 0.867 115 T HN 0.016 nan 8.240 nan 0.000 0.454 116 L N 1.229 122.380 121.223 -0.119 0.000 2.083 116 L HA 0.065 4.405 4.340 0.001 0.000 0.209 116 L C 2.505 179.275 176.870 -0.166 0.000 1.083 116 L CA 1.695 56.444 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 0.001 0.000 0.217 117 A C 2.136 179.546 177.584 -0.291 0.000 1.169 117 A CA 1.272 53.016 52.037 -0.488 0.000 0.638 117 A CB -0.445 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 -1.274 118.790 120.200 -0.226 0.000 2.051 118 E HA -0.194 4.156 4.350 0.001 0.000 0.192 118 E C 1.535 177.921 176.600 -0.357 0.000 0.991 118 E CA 1.568 57.779 56.400 -0.315 0.000 0.799 118 E CB -0.250 29.123 29.700 -0.546 0.000 0.748 118 E HN 0.820 nan 8.360 nan 0.000 0.449 119 Y N -0.300 119.960 120.300 -0.066 0.000 2.490 119 Y HA 0.147 4.697 4.550 0.000 0.000 0.285 119 Y C 2.126 178.002 175.900 -0.040 0.000 1.117 119 Y CA 0.502 58.573 58.100 -0.048 0.000 1.262 119 Y CB -0.044 38.381 38.460 -0.058 0.000 1.043 119 Y HN 0.027 nan 8.280 nan 0.000 0.553 120 A N 0.049 122.910 122.820 0.068 0.000 1.969 120 A HA -0.108 4.212 4.320 0.001 0.000 0.218 120 A C 1.510 179.116 177.584 0.035 0.000 1.169 120 A CA 1.008 53.064 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 0.391 nan 8.150 nan 0.000 0.445 121 R N -2.078 118.448 120.500 0.043 0.000 3.953 121 R HA -0.163 4.178 4.340 0.001 0.000 0.340 121 R C -0.297 176.019 176.300 0.027 0.000 1.195 121 R CA 1.032 57.162 56.100 0.050 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 0.001 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 0.294 63.183 63.100 -0.351 0.000 0.763 123 P CB 0.614 32.137 31.700 -0.296 0.000 0.810 124 V N 5.000 124.804 119.914 -0.184 0.000 2.448 124 V HA 0.401 4.522 4.120 0.001 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 2.336 123.731 121.300 0.158 0.000 2.573 125 W HA 0.429 5.089 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 -1.363 56.135 57.345 0.254 0.000 1.220 125 W CB 1.241 30.876 29.460 0.292 0.000 1.373 125 W HN 0.530 nan 8.180 nan 0.000 0.507 126 N N 0.993 119.979 118.700 0.476 0.000 2.415 126 N HA 0.199 4.939 4.740 0.001 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 1.046 39.703 38.487 0.283 0.000 1.140 126 N HN 0.578 nan 8.380 nan 0.000 0.501 127 G N 2.620 111.518 108.800 0.163 0.000 2.598 127 G HA2 0.149 4.109 3.960 0.001 0.000 0.215 127 G HA3 0.149 4.109 3.960 0.001 0.000 0.215 127 G C 0.277 175.254 174.900 0.127 0.000 1.131 127 G CA 0.309 45.485 45.100 0.127 0.000 0.785 127 G HN 0.662 nan 8.290 nan 0.000 0.539 128 L N -1.691 119.571 121.223 0.065 0.000 5.602 128 L HA 0.174 4.514 4.340 0.001 0.000 0.233 128 L C -1.026 175.790 176.870 -0.090 0.000 1.128 128 L CA -0.241 54.550 54.840 -0.082 0.000 0.716 128 L CB -0.022 41.793 42.059 -0.407 0.000 1.411 128 L HN 0.097 nan 8.230 nan 0.000 0.183 129 T N 1.640 116.186 114.554 -0.013 0.000 2.858 129 T HA 0.456 4.807 4.350 0.001 0.000 0.285 129 T C 0.630 175.301 174.700 -0.047 0.000 1.052 129 T CA -0.136 61.976 62.100 0.020 0.000 1.009 129 T CB 1.513 70.467 68.868 0.144 0.000 1.241 129 T HN 0.738 nan 8.240 nan 0.000 0.542 130 N N 0.575 119.257 118.700 -0.030 0.000 2.244 130 N HA -0.038 4.702 4.740 0.001 0.000 0.183 130 N C 1.316 176.744 175.510 -0.137 0.000 1.016 130 N CA 1.296 54.307 53.050 -0.065 0.000 0.866 130 N CB -0.008 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 4.557 4.350 0.001 0.000 0.193 131 E C -0.123 176.003 176.600 -0.789 0.000 0.953 131 E CA 0.498 56.593 56.400 -0.508 0.000 0.849 131 E CB 0.157 29.475 29.700 -0.636 0.000 0.810 131 E HN 0.123 nan 8.360 nan 0.000 0.470 132 F N -1.169 118.787 119.950 0.011 0.000 2.639 132 F HA 0.511 5.038 4.527 0.001 0.000 0.339 132 F C 0.092 175.958 175.800 0.110 0.000 1.071 132 F CA -0.943 57.075 58.000 0.031 0.000 0.994 132 F CB 1.410 40.419 39.000 0.014 0.000 1.341 132 F HN -0.116 nan 8.300 nan 0.000 0.498 133 H N 1.422 120.625 119.070 0.222 0.000 3.225 133 H HA 0.250 4.806 4.556 0.001 0.000 0.205 133 H C -2.408 173.008 175.328 0.148 0.000 1.314 133 H CA -2.186 53.947 56.048 0.141 0.000 1.336 133 H CB 0.552 30.356 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 1.135 64.308 63.100 0.120 0.000 0.832 134 P CB 0.423 32.059 31.700 -0.107 0.000 0.787 135 T N -0.520 114.220 114.554 0.310 0.000 2.759 135 T HA -0.204 4.147 4.350 0.001 0.000 0.269 135 T C 2.042 176.693 174.700 -0.082 0.000 1.042 135 T CA 1.910 64.105 62.100 0.159 0.000 1.140 135 T CB -0.538 68.459 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 4.304 4.340 0.001 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 -0.685 27.629 28.738 -0.708 0.000 0.904 136 Q HN 0.352 nan 8.270 nan 0.000 0.420 137 L N 0.154 121.295 121.223 -0.137 0.000 2.127 137 L HA -0.169 4.172 4.340 0.001 0.000 0.211 137 L C 2.307 179.127 176.870 -0.084 0.000 1.089 137 L CA 1.411 56.194 54.840 -0.094 0.000 0.757 137 L CB -1.183 40.820 42.059 -0.093 0.000 0.899 137 L HN 0.401 nan 8.230 nan 0.000 0.434 138 L N -0.581 120.608 121.223 -0.056 0.000 1.989 138 L HA -0.242 4.098 4.340 0.001 0.000 0.211 138 L C 2.794 179.614 176.870 -0.084 0.000 1.071 138 L CA 1.486 56.284 54.840 -0.071 0.000 0.749 138 L CB -0.627 41.376 42.059 -0.094 0.000 0.890 138 L HN 0.249 nan 8.230 nan 0.000 0.431 139 A N -0.094 122.671 122.820 -0.091 0.000 1.883 139 A HA -0.249 4.071 4.320 0.001 0.000 0.217 139 A C 1.921 179.464 177.584 -0.068 0.000 1.186 139 A CA 2.078 54.069 52.037 -0.076 0.000 0.624 139 A CB -0.642 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 -0.304 120.054 120.400 -0.070 0.000 2.149 140 D HA -0.130 4.510 4.640 0.001 0.000 0.198 140 D C 1.807 178.046 176.300 -0.102 0.000 0.990 140 D CA 1.029 54.982 54.000 -0.079 0.000 0.839 140 D CB -0.374 40.441 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 4.202 4.340 0.001 0.000 0.208 141 L C 2.383 179.315 176.870 0.104 0.000 1.073 141 L CA 1.043 55.822 54.840 -0.101 0.000 0.745 141 L CB -0.889 41.016 42.059 -0.256 0.000 0.894 141 L HN 0.049 nan 8.230 nan 0.000 0.432 142 L N -1.278 119.979 121.223 0.057 0.000 2.046 142 L HA -0.193 4.147 4.340 0.001 0.000 0.208 142 L C 2.340 179.248 176.870 0.063 0.000 1.077 142 L CA 2.096 56.986 54.840 0.084 0.000 0.747 142 L CB -0.916 41.158 42.059 0.024 0.000 0.896 142 L HN 0.281 nan 8.230 nan 0.000 0.432 143 T N -0.531 114.026 114.554 0.005 0.000 2.788 143 T HA -0.206 4.144 4.350 0.001 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 0.722 120.251 119.600 -0.119 0.000 2.175 144 M HA -0.111 4.370 4.480 0.001 0.000 0.264 144 M C 2.612 178.996 176.300 0.140 0.000 1.063 144 M CA 1.400 56.567 55.300 -0.221 0.000 1.119 144 M CB -0.344 32.060 32.600 -0.325 0.000 1.377 144 M HN 0.265 nan 8.290 nan 0.000 0.415 145 Q N 0.590 120.484 119.800 0.156 0.000 2.123 145 Q HA -0.169 4.171 4.340 0.001 0.000 0.199 145 Q C 1.489 177.526 176.000 0.063 0.000 0.966 145 Q CA 1.284 57.120 55.803 0.056 0.000 0.845 145 Q CB 0.133 28.901 28.738 0.050 0.000 0.907 145 Q HN 0.541 nan 8.270 nan 0.000 0.439 146 E N -0.818 119.446 120.200 0.106 0.000 2.274 146 E HA -0.136 4.214 4.350 0.001 0.000 0.194 146 E C 1.503 178.130 176.600 0.045 0.000 0.996 146 E CA 0.547 56.987 56.400 0.067 0.000 0.840 146 E CB 0.101 29.849 29.700 0.080 0.000 0.772 146 E HN 0.512 nan 8.360 nan 0.000 0.491 147 H N -0.807 118.321 119.070 0.096 0.000 2.575 147 H HA 0.205 4.762 4.556 0.001 0.000 0.267 147 H C 0.311 175.719 175.328 0.134 0.000 0.966 147 H CA 0.365 56.493 56.048 0.134 0.000 1.165 147 H CB 0.799 30.695 29.762 0.224 0.000 1.433 147 H HN 0.007 nan 8.280 nan 0.000 0.544 148 L N 2.469 123.822 121.223 0.217 0.000 2.488 148 L HA 0.300 4.640 4.340 0.001 0.000 0.250 148 L C -2.628 174.263 176.870 0.035 0.000 1.280 148 L CA -1.719 53.192 54.840 0.118 0.000 0.929 148 L CB 1.879 44.033 42.059 0.159 0.000 1.200 148 L HN -0.090 nan 8.230 nan 0.000 0.495 149 P HA 0.213 nan 4.420 nan 0.000 0.274 149 P C 0.835 178.111 177.300 -0.040 0.000 1.237 149 P CA 0.257 63.337 63.100 -0.034 0.000 0.793 149 P CB 0.882 32.560 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 0.001 0.000 0.257 150 G HA3 -0.230 3.730 3.960 0.001 0.000 0.257 150 G C -0.105 174.760 174.900 -0.058 0.000 0.997 150 G CA 0.041 45.110 45.100 -0.052 0.000 0.708 150 G HN 0.519 nan 8.290 nan 0.000 0.520 151 K N 0.200 120.550 120.400 -0.084 0.000 2.413 151 K HA 0.689 5.009 4.320 0.001 0.000 0.257 151 K C 0.450 176.943 176.600 -0.179 0.000 0.946 151 K CA 0.026 56.262 56.287 -0.086 0.000 0.823 151 K CB 2.047 34.521 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 0.253 4.574 4.320 0.001 0.000 0.249 152 A C 0.692 178.185 177.584 -0.151 0.000 1.084 152 A CA -0.088 51.844 52.037 -0.174 0.000 0.794 152 A CB -0.029 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 0.967 120.945 119.950 0.046 0.000 2.216 153 F HA -0.202 4.326 4.527 0.000 0.000 0.300 153 F C 2.436 178.269 175.800 0.054 0.000 1.085 153 F CA 1.846 59.878 58.000 0.053 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 0.619 119.442 118.700 0.204 0.000 2.520 154 N HA -0.167 4.573 4.740 0.001 0.000 0.185 154 N C 0.912 176.480 175.510 0.097 0.000 1.068 154 N CA 1.048 54.177 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 -0.159 120.091 120.200 0.084 0.000 2.479 155 E HA 0.201 4.551 4.350 0.001 0.000 0.193 155 E C 0.027 176.677 176.600 0.082 0.000 1.049 155 E CA 0.006 56.442 56.400 0.060 0.000 0.870 155 E CB 0.282 29.998 29.700 0.028 0.000 0.944 155 E HN 0.422 nan 8.360 nan 0.000 0.492 156 M N 0.488 120.170 119.600 0.137 0.000 2.404 156 M HA 0.243 4.724 4.480 0.001 0.000 0.338 156 M C -0.428 175.979 176.300 0.178 0.000 1.150 156 M CA -0.188 55.223 55.300 0.185 0.000 1.016 156 M CB 2.181 34.970 32.600 0.315 0.000 1.672 156 M HN -0.275 nan 8.290 nan 0.000 0.448 157 T N 3.615 118.264 114.554 0.158 0.000 2.772 157 T HA 0.553 4.903 4.350 0.001 0.000 0.288 157 T C -1.175 173.652 174.700 0.211 0.000 0.994 157 T CA -0.529 61.657 62.100 0.143 0.000 0.951 157 T CB 0.758 69.677 68.868 0.086 0.000 0.933 157 T HN 0.391 nan 8.240 nan 0.000 0.447 158 L N 5.718 127.074 121.223 0.220 0.000 2.313 158 L HA 0.721 5.061 4.340 0.001 0.000 0.283 158 L C -0.920 176.074 176.870 0.207 0.000 1.013 158 L CA -0.547 54.454 54.840 0.269 0.000 0.816 158 L CB 1.282 43.484 42.059 0.238 0.000 1.236 158 L HN 0.391 nan 8.230 nan 0.000 0.419 159 V N 5.563 125.616 119.914 0.233 0.000 2.483 159 V HA 0.344 4.464 4.120 0.001 0.000 0.295 159 V C -1.172 175.083 176.094 0.268 0.000 1.035 159 V CA -0.543 61.882 62.300 0.208 0.000 0.896 159 V CB 1.461 33.390 31.823 0.177 0.000 0.986 159 V HN 0.693 nan 8.190 nan 0.000 0.447 160 Y N 4.516 124.876 120.300 0.100 0.000 2.447 160 Y HA 0.732 5.282 4.550 0.001 0.000 0.325 160 Y C 0.247 176.219 175.900 0.119 0.000 0.976 160 Y CA -0.556 57.594 58.100 0.082 0.000 1.280 160 Y CB 0.823 39.253 38.460 -0.050 0.000 1.104 160 Y HN 0.784 nan 8.280 nan 0.000 0.486 161 A N 3.824 126.486 122.820 -0.264 0.000 2.249 161 A HA 0.861 5.181 4.320 0.001 0.000 0.281 161 A C 0.848 178.193 177.584 -0.399 0.000 1.127 161 A CA 0.316 52.272 52.037 -0.134 0.000 0.833 161 A CB -0.435 18.634 19.000 0.115 0.000 1.140 161 A HN 1.803 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 3.966 3.960 0.001 0.000 0.212 162 G HA3 0.005 3.966 3.960 0.001 0.000 0.212 162 G C -0.405 174.467 174.900 -0.047 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 0.537 5.178 4.640 0.001 0.000 0.265 163 D C 1.332 177.783 176.300 0.251 0.000 1.334 163 D CA 1.061 55.123 54.000 0.105 0.000 0.984 163 D CB 0.386 41.252 40.800 0.110 0.000 1.077 163 D HN 1.118 nan 8.370 nan 0.000 0.514 164 A N 4.138 127.092 122.820 0.224 0.000 2.235 164 A HA -0.053 4.268 4.320 0.001 0.000 0.208 164 A C 1.631 179.255 177.584 0.067 0.000 1.172 164 A CA 0.367 52.544 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 0.398 120.923 120.500 0.043 0.000 2.468 165 R HA 0.129 4.469 4.340 0.001 0.000 0.280 165 R C 0.257 176.523 176.300 -0.057 0.000 0.963 165 R CA -0.053 56.038 56.100 -0.016 0.000 1.083 165 R CB -0.721 29.578 30.300 -0.002 0.000 1.200 165 R HN 0.453 nan 8.270 nan 0.000 0.541 166 N N 0.915 119.589 118.700 -0.042 0.000 2.366 166 N HA -0.077 4.663 4.740 0.001 0.000 0.277 166 N C 0.542 175.974 175.510 -0.129 0.000 1.275 166 N CA -0.063 52.947 53.050 -0.066 0.000 0.964 166 N CB 0.142 38.623 38.487 -0.011 0.000 1.167 166 N HN 0.229 nan 8.380 nan 0.000 0.568 167 N N -0.536 118.086 118.700 -0.129 0.000 2.205 167 N HA -0.186 4.554 4.740 0.001 0.000 0.186 167 N C 1.020 176.460 175.510 -0.116 0.000 1.015 167 N CA 1.165 54.120 53.050 -0.158 0.000 0.862 167 N CB -0.230 38.191 38.487 -0.111 0.000 0.986 167 N HN 0.390 nan 8.380 nan 0.000 0.429 168 M N 0.892 120.426 119.600 -0.110 0.000 2.200 168 M HA 0.048 4.528 4.480 0.001 0.000 0.265 168 M C 2.420 178.453 176.300 -0.446 0.000 1.066 168 M CA 0.985 56.162 55.300 -0.205 0.000 1.127 168 M CB -1.515 30.979 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 3.728 3.960 0.001 0.000 0.216 169 G HA3 -0.233 3.728 3.960 0.001 0.000 0.216 169 G C 1.473 176.193 174.900 -0.300 0.000 1.186 169 G CA 0.664 45.464 45.100 -0.501 0.000 0.779 169 G HN 0.374 nan 8.290 nan 0.000 0.543 170 N N 0.874 119.447 118.700 -0.212 0.000 2.104 170 N HA -0.092 4.648 4.740 0.001 0.000 0.190 170 N C 2.498 178.021 175.510 0.021 0.000 1.024 170 N CA 1.352 54.324 53.050 -0.130 0.000 0.853 170 N CB -0.402 37.882 38.487 -0.338 0.000 1.008 170 N HN 0.200 nan 8.380 nan 0.000 0.424 171 S N 0.596 116.297 115.700 0.000 0.000 2.402 171 S HA 0.005 4.475 4.470 0.001 0.000 0.229 171 S C 1.934 176.485 174.600 -0.082 0.000 1.021 171 S CA 0.662 58.896 58.200 0.057 0.000 0.974 171 S CB -0.028 63.190 63.200 0.030 0.000 0.800 171 S HN 0.246 nan 8.310 nan 0.000 0.484 172 M N 0.678 120.151 119.600 -0.212 0.000 2.080 172 M HA -0.070 4.411 4.480 0.001 0.000 0.260 172 M C 1.978 178.194 176.300 -0.140 0.000 1.068 172 M CA 1.254 56.412 55.300 -0.237 0.000 1.109 172 M CB -1.473 30.915 32.600 -0.354 0.000 1.342 172 M HN 0.262 nan 8.290 nan 0.000 0.405 173 L N 0.444 121.602 121.223 -0.108 0.000 2.013 173 L HA -0.212 4.128 4.340 0.001 0.000 0.212 173 L C 2.388 179.232 176.870 -0.043 0.000 1.073 173 L CA 1.844 56.647 54.840 -0.063 0.000 0.753 173 L CB -0.911 41.127 42.059 -0.034 0.000 0.890 173 L HN 0.384 nan 8.230 nan 0.000 0.432 174 E N -1.050 119.137 120.200 -0.022 0.000 2.077 174 E HA -0.239 4.111 4.350 0.001 0.000 0.193 174 E C 2.225 178.787 176.600 -0.064 0.000 0.989 174 E CA 1.109 57.484 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 0.542 nan 8.360 nan 0.000 0.452 175 A N 1.737 124.506 122.820 -0.085 0.000 1.865 175 A HA -0.175 4.145 4.320 0.001 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 -0.772 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 0.001 0.000 0.217 176 A C 2.490 180.052 177.584 -0.038 0.000 1.181 176 A CA 2.149 54.153 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 4.317 4.320 0.001 0.000 0.220 177 A C 1.861 179.433 177.584 -0.019 0.000 1.164 177 A CA 1.728 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 0.001 0.000 0.227 178 L C 2.130 178.991 176.870 -0.014 0.000 1.099 178 L CA 1.868 56.699 54.840 -0.016 0.000 0.872 178 L CB 0.284 42.331 42.059 -0.019 0.000 1.088 178 L HN 0.564 nan 8.230 nan 0.000 0.479 179 T N -6.297 108.238 114.554 -0.033 0.000 2.975 179 T HA 0.342 4.692 4.350 0.001 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 -0.188 0.000 1.127 179 T HN 0.167 nan 8.240 nan 0.000 0.514 180 G N 1.929 110.758 108.800 0.048 0.000 2.160 180 G HA2 -0.222 3.738 3.960 0.001 0.000 0.251 180 G HA3 -0.222 3.738 3.960 0.001 0.000 0.251 180 G C -0.028 174.921 174.900 0.082 0.000 1.008 180 G CA 0.187 45.324 45.100 0.062 0.000 0.724 180 G HN 0.658 nan 8.290 nan 0.000 0.514 181 L N 0.268 121.537 121.223 0.077 0.000 2.483 181 L HA 0.243 4.583 4.340 0.001 0.000 0.276 181 L C 0.906 177.819 176.870 0.071 0.000 1.213 181 L CA -0.033 54.867 54.840 0.099 0.000 0.843 181 L CB 0.449 42.551 42.059 0.071 0.000 1.107 181 L HN 0.202 nan 8.230 nan 0.000 0.487 182 D N 3.442 123.894 120.400 0.086 0.000 2.517 182 D HA 0.154 4.794 4.640 0.001 0.000 0.220 182 D C -0.250 176.087 176.300 0.063 0.000 1.158 182 D CA -0.091 53.947 54.000 0.063 0.000 0.992 182 D CB 0.062 40.902 40.800 0.067 0.000 1.058 182 D HN 0.246 nan 8.370 nan 0.000 0.516 183 L N 3.446 124.691 121.223 0.037 0.000 2.416 183 L HA 0.285 4.625 4.340 0.001 0.000 0.272 183 L C 0.504 177.388 176.870 0.024 0.000 1.161 183 L CA 0.061 54.918 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 0.276 nan 8.230 nan 0.000 0.464 184 R N 4.535 125.065 120.500 0.051 0.000 2.502 184 R HA 0.384 4.725 4.340 0.001 0.000 0.298 184 R C -1.509 174.835 176.300 0.073 0.000 1.018 184 R CA -0.914 55.212 56.100 0.044 0.000 0.899 184 R CB 1.745 32.086 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 0.277 4.617 4.340 0.001 0.000 0.280 185 L C -0.469 176.434 176.870 0.055 0.000 1.055 185 L CA -0.352 54.523 54.840 0.058 0.000 0.863 185 L CB 1.663 43.687 42.059 -0.058 0.000 1.245 185 L HN 0.359 nan 8.230 nan 0.000 0.432 186 V N 3.763 123.758 119.914 0.134 0.000 2.372 186 V HA 0.782 4.903 4.120 0.001 0.000 0.261 186 V C 0.435 176.632 176.094 0.170 0.000 1.055 186 V CA -0.165 62.259 62.300 0.206 0.000 0.930 186 V CB 0.438 32.409 31.823 0.248 0.000 1.031 186 V HN 0.813 nan 8.190 nan 0.000 0.479 187 A N 7.657 130.566 122.820 0.149 0.000 2.612 187 A HA 0.917 5.237 4.320 0.001 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 0.230 177.187 177.300 -0.572 0.000 1.215 188 P CA 0.239 63.141 63.100 -0.330 0.000 0.780 188 P CB 0.890 32.407 31.700 -0.305 0.000 0.898 189 Q N 2.289 121.549 119.800 -0.901 0.000 2.135 189 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 189 Q C 2.033 177.571 176.000 -0.770 0.000 0.981 189 Q CA 2.055 56.923 55.803 -1.559 0.000 0.856 189 Q CB -0.593 27.452 28.738 -1.155 0.000 0.902 189 Q HN 0.582 nan 8.270 nan 0.000 0.425 190 A N -0.559 121.996 122.820 -0.442 0.000 2.024 190 A HA -0.173 4.148 4.320 0.001 0.000 0.220 190 A C 1.839 179.320 177.584 -0.172 0.000 1.164 190 A CA 1.342 53.228 52.037 -0.251 0.000 0.643 190 A CB -0.411 18.472 19.000 -0.195 0.000 0.806 190 A HN 0.577 nan 8.150 nan 0.000 0.451 191 C N -1.359 117.838 119.300 -0.172 0.000 2.780 191 C HA 0.228 4.688 4.460 0.001 0.000 0.287 191 C C 0.139 175.213 174.990 0.140 0.000 1.288 191 C CA -1.633 57.358 59.018 -0.045 0.000 1.713 191 C CB -1.745 25.944 27.740 -0.086 0.000 1.955 191 C HN 0.618 nan 8.230 nan 0.000 0.613 192 W N 3.241 124.497 121.300 -0.072 0.000 2.170 192 W HA 0.291 4.951 4.660 0.001 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 -0.489 28.949 29.460 -0.038 0.000 1.132 192 W HN 0.096 nan 8.180 nan 0.000 0.571 193 P HA -0.038 nan 4.420 nan 0.000 0.269 193 P C -0.236 177.098 177.300 0.058 0.000 1.215 193 P CA -0.131 62.996 63.100 0.044 0.000 0.780 193 P CB 0.670 32.356 31.700 -0.022 0.000 0.898 194 E N 0.987 121.201 120.200 0.023 0.000 2.558 194 E HA 0.002 4.352 4.350 0.001 0.000 0.255 194 E C 1.268 177.885 176.600 0.028 0.000 0.968 194 E CA -0.121 56.295 56.400 0.025 0.000 0.939 194 E CB 0.389 30.091 29.700 0.004 0.000 0.921 194 E HN 0.436 nan 8.360 nan 0.000 0.477 195 A N 4.884 127.729 122.820 0.042 0.000 1.978 195 A HA -0.214 4.106 4.320 0.001 0.000 0.220 195 A C 2.135 179.731 177.584 0.019 0.000 1.170 195 A CA 1.812 53.870 52.037 0.036 0.000 0.636 195 A CB -0.520 18.509 19.000 0.048 0.000 0.810 195 A HN 0.781 nan 8.150 nan 0.000 0.448 196 A N -0.657 122.175 122.820 0.019 0.000 1.940 196 A HA -0.057 4.264 4.320 0.001 0.000 0.219 196 A C 2.100 179.693 177.584 0.014 0.000 1.176 196 A CA 1.766 53.812 52.037 0.015 0.000 0.631 196 A CB -0.492 18.517 19.000 0.016 0.000 0.814 196 A HN 0.634 nan 8.150 nan 0.000 0.446 197 L N -0.399 120.835 121.223 0.020 0.000 2.179 197 L HA -0.022 4.318 4.340 0.001 0.000 0.208 197 L C 2.354 179.228 176.870 0.007 0.000 1.096 197 L CA 1.421 56.276 54.840 0.026 0.000 0.779 197 L CB -0.342 41.746 42.059 0.049 0.000 0.922 197 L HN 0.145 nan 8.230 nan 0.000 0.443 198 V N -0.779 119.130 119.914 -0.007 0.000 2.295 198 V HA -0.315 3.805 4.120 0.001 0.000 0.246 198 V C 2.475 178.554 176.094 -0.025 0.000 1.049 198 V CA 2.292 64.574 62.300 -0.030 0.000 1.024 198 V CB -1.096 30.699 31.823 -0.047 0.000 0.648 198 V HN 0.496 nan 8.190 nan 0.000 0.447 199 T N -0.628 113.917 114.554 -0.014 0.000 2.684 199 T HA -0.278 4.072 4.350 0.001 0.000 0.267 199 T C 1.904 176.598 174.700 -0.010 0.000 1.036 199 T CA 2.070 64.164 62.100 -0.011 0.000 1.148 199 T CB -0.234 68.633 68.868 -0.002 0.000 0.863 199 T HN 0.646 nan 8.240 nan 0.000 0.436 200 E N -0.345 119.851 120.200 -0.007 0.000 2.051 200 E HA -0.149 4.201 4.350 0.001 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 0.469 119.761 119.300 -0.014 0.000 2.435 201 C HA 0.011 4.471 4.460 0.001 0.000 0.279 201 C C 2.700 177.677 174.990 -0.022 0.000 1.321 201 C CA 0.532 59.538 59.018 -0.019 0.000 1.752 201 C CB -1.013 26.715 27.740 -0.021 0.000 1.959 201 C HN 0.449 nan 8.230 nan 0.000 0.500 202 R N 1.203 121.689 120.500 -0.023 0.000 2.066 202 R HA -0.086 4.254 4.340 0.001 0.000 0.232 202 R C 2.307 178.598 176.300 -0.015 0.000 1.131 202 R CA 1.609 57.695 56.100 -0.023 0.000 0.955 202 R CB -0.410 29.873 30.300 -0.028 0.000 0.851 202 R HN 0.447 nan 8.270 nan 0.000 0.432 203 A N 1.110 123.923 122.820 -0.012 0.000 1.917 203 A HA -0.174 4.146 4.320 0.001 0.000 0.219 203 A C 2.177 179.757 177.584 -0.006 0.000 1.182 203 A CA 1.389 53.421 52.037 -0.008 0.000 0.633 203 A CB -0.581 18.414 19.000 -0.008 0.000 0.819 203 A HN 0.363 nan 8.150 nan 0.000 0.448 204 L N -1.187 120.031 121.223 -0.009 0.000 2.109 204 L HA -0.110 4.230 4.340 0.001 0.000 0.207 204 L C 3.083 179.951 176.870 -0.003 0.000 1.086 204 L CA 0.805 55.641 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 -0.346 122.471 122.820 -0.006 0.000 1.877 205 A HA -0.252 4.068 4.320 0.001 0.000 0.216 205 A C 2.198 179.787 177.584 0.008 0.000 1.186 205 A CA 1.506 53.543 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 0.444 nan 8.150 nan 0.000 0.443 206 Q N -0.692 119.111 119.800 0.004 0.000 2.135 206 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 206 Q C 2.307 178.313 176.000 0.011 0.000 0.981 206 Q CA 1.573 57.380 55.803 0.008 0.000 0.856 206 Q CB -0.238 28.502 28.738 0.003 0.000 0.902 206 Q HN 0.714 nan 8.270 nan 0.000 0.425 207 Q N 0.195 120.001 119.800 0.009 0.000 2.135 207 Q HA -0.117 4.223 4.340 0.001 0.000 0.204 207 Q C 1.335 177.345 176.000 0.017 0.000 0.981 207 Q CA 0.814 56.623 55.803 0.011 0.000 0.856 207 Q CB -0.050 28.692 28.738 0.008 0.000 0.902 207 Q HN 0.405 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 0.023 4.764 4.740 0.001 0.000 0.194 208 N C 0.521 176.054 175.510 0.039 0.000 1.126 208 N CA 0.773 53.843 53.050 0.033 0.000 0.845 208 N CB 1.182 39.692 38.487 0.037 0.000 0.976 208 N HN 0.382 nan 8.380 nan 0.000 0.475 209 G N -0.245 108.574 108.800 0.032 0.000 2.159 209 G HA2 -0.186 3.775 3.960 0.001 0.000 0.227 209 G HA3 -0.186 3.775 3.960 0.001 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 -0.770 108.050 108.800 0.034 0.000 2.828 210 G HA2 0.669 4.630 3.960 0.001 0.000 0.244 210 G HA3 0.669 4.630 3.960 0.001 0.000 0.244 210 G C -0.552 174.359 174.900 0.019 0.000 1.365 210 G CA -0.000 45.120 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 4.884 4.740 0.001 0.000 0.248 211 N C -1.650 173.853 175.510 -0.010 0.000 1.074 211 N CA -0.550 52.500 53.050 0.000 0.000 1.042 211 N CB 1.242 39.731 38.487 0.003 0.000 1.684 211 N HN 0.344 nan 8.380 nan 0.000 0.542 212 I N 2.442 122.995 120.570 -0.029 0.000 2.306 212 I HA 0.246 4.416 4.170 0.001 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 -0.051 0.000 1.221 212 I CB 1.228 39.189 38.000 -0.065 0.000 1.385 212 I HN 0.326 nan 8.210 nan 0.000 0.472 213 T N 7.319 121.831 114.554 -0.071 0.000 2.767 213 T HA 0.536 4.887 4.350 0.001 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 1.130 69.975 68.868 -0.040 0.000 0.923 213 T HN 0.128 nan 8.240 nan 0.000 0.468 214 L N 2.883 123.921 121.223 -0.309 0.000 2.329 214 L HA 0.752 5.092 4.340 0.001 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 2.040 43.351 42.059 -1.246 0.000 1.257 214 L HN 0.671 nan 8.230 nan 0.000 0.424 215 T N 0.605 115.100 114.554 -0.098 0.000 3.159 215 T HA 0.261 4.611 4.350 0.001 0.000 0.343 215 T C 0.362 175.316 174.700 0.424 0.000 1.364 215 T CA -0.443 61.796 62.100 0.231 0.000 1.102 215 T CB 0.995 69.940 68.868 0.128 0.000 1.263 215 T HN 0.757 nan 8.240 nan 0.000 0.477 216 E N 1.453 121.948 120.200 0.493 0.000 2.358 216 E HA 0.006 4.356 4.350 0.001 0.000 0.195 216 E C -0.154 176.646 176.600 0.332 0.000 1.010 216 E CA 0.184 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 0.124 120.657 120.400 0.222 0.000 2.317 217 D HA 0.014 4.655 4.640 0.001 0.000 0.252 217 D C 0.952 177.324 176.300 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 4.356 124.297 119.914 0.046 0.000 2.307 218 V HA -0.172 3.948 4.120 0.001 0.000 0.245 218 V C 2.368 178.491 176.094 0.048 0.000 1.045 218 V CA 1.969 64.291 62.300 0.037 0.000 1.024 218 V CB -0.919 30.863 31.823 -0.069 0.000 0.651 218 V HN 0.731 nan 8.190 nan 0.000 0.449 219 A N 1.340 124.177 122.820 0.027 0.000 1.883 219 A HA -0.272 4.048 4.320 0.001 0.000 0.217 219 A C 2.269 179.877 177.584 0.041 0.000 1.186 219 A CA 2.374 54.429 52.037 0.029 0.000 0.624 219 A CB -0.498 18.513 19.000 0.019 0.000 0.822 219 A HN 0.733 nan 8.150 nan 0.000 0.444 220 K N -0.819 119.610 120.400 0.049 0.000 2.365 220 K HA 0.141 4.461 4.320 0.001 0.000 0.197 220 K C 1.754 178.388 176.600 0.057 0.000 1.042 220 K CA 1.027 57.344 56.287 0.049 0.000 0.987 220 K CB -0.349 32.181 32.500 0.049 0.000 0.779 220 K HN 0.249 nan 8.250 nan 0.000 0.484 221 G N 1.923 110.767 108.800 0.073 0.000 2.404 221 G HA2 -0.170 3.791 3.960 0.001 0.000 0.213 221 G HA3 -0.170 3.791 3.960 0.001 0.000 0.213 221 G C 1.622 176.571 174.900 0.081 0.000 1.189 221 G CA 0.895 46.044 45.100 0.083 0.000 0.796 221 G HN 0.218 nan 8.290 nan 0.000 0.532 222 V N -0.710 119.254 119.914 0.083 0.000 2.913 222 V HA 0.093 4.214 4.120 0.001 0.000 0.260 222 V C 1.100 177.232 176.094 0.064 0.000 1.098 222 V CA 1.054 63.404 62.300 0.083 0.000 1.121 222 V CB -0.836 31.037 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 4.601 4.350 0.001 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 -0.205 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 2.807 111.622 108.800 0.026 0.000 2.162 224 G HA2 -0.336 3.625 3.960 0.001 0.000 0.260 224 G HA3 -0.336 3.625 3.960 0.001 0.000 0.260 224 G C 0.330 175.240 174.900 0.015 0.000 0.976 224 G CA 0.144 45.255 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 0.001 0.000 0.239 225 A C 1.213 178.773 177.584 -0.041 0.000 1.068 225 A CA 0.905 52.963 52.037 0.035 0.000 0.766 225 A CB 0.300 19.346 19.000 0.078 0.000 1.003 225 A HN 0.272 nan 8.150 nan 0.000 0.497 226 D N 0.310 120.653 120.400 -0.095 0.000 2.271 226 D HA 0.120 4.760 4.640 0.001 0.000 0.206 226 D C -0.629 175.232 176.300 -0.733 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 -0.432 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 4.877 4.527 0.001 0.000 0.313 227 F C -0.076 175.796 175.800 0.121 0.000 1.126 227 F CA -1.033 57.016 58.000 0.082 0.000 0.918 227 F CB 1.908 40.952 39.000 0.072 0.000 1.199 227 F HN -0.326 nan 8.300 nan 0.000 0.444 228 I N 3.259 124.018 120.570 0.316 0.000 2.392 228 I HA 0.308 4.478 4.170 0.001 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 1.310 39.523 38.000 0.355 0.000 1.366 228 I HN 0.514 nan 8.210 nan 0.000 0.467 229 Y N 4.247 124.614 120.300 0.112 0.000 2.477 229 Y HA 0.633 5.183 4.550 0.001 0.000 0.347 229 Y C -0.182 175.705 175.900 -0.022 0.000 0.981 229 Y CA -0.692 57.395 58.100 -0.021 0.000 1.033 229 Y CB 2.098 40.609 38.460 0.084 0.000 1.245 229 Y HN 0.666 nan 8.280 nan 0.000 0.455 230 T N 3.041 117.800 114.554 0.341 0.000 2.731 230 T HA 0.505 4.856 4.350 0.001 0.000 0.300 230 T C -2.254 172.398 174.700 -0.079 0.000 1.283 230 T CA -0.380 61.758 62.100 0.064 0.000 1.005 230 T CB 1.761 70.753 68.868 0.208 0.000 1.420 230 T HN 0.692 nan 8.240 nan 0.000 0.503 231 D N -0.127 120.231 120.400 -0.071 0.000 2.615 231 D HA 0.438 5.078 4.640 0.001 0.000 0.267 231 D C -0.380 175.978 176.300 0.095 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 0.406 120.421 119.914 0.168 0.000 2.928 232 V HA 0.038 4.158 4.120 0.001 0.000 0.307 232 V C 1.152 177.367 176.094 0.203 0.000 1.105 232 V CA 0.039 62.459 62.300 0.200 0.000 1.223 232 V CB 0.453 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 1.944 123.333 121.300 0.148 0.000 2.518 233 W HA 0.248 4.908 4.660 0.001 0.000 0.273 233 W C 0.585 176.899 176.519 -0.341 0.000 1.247 233 W CA -0.090 57.211 57.345 -0.073 0.000 1.288 233 W CB -0.593 28.850 29.460 -0.029 0.000 1.107 233 W HN 0.464 nan 8.180 nan 0.000 0.586 234 V N 1.141 120.771 119.914 -0.472 0.000 2.448 234 V HA 0.297 4.417 4.120 0.001 0.000 0.295 234 V C 0.362 176.338 176.094 -0.197 0.000 1.025 234 V CA -0.759 61.188 62.300 -0.587 0.000 0.859 234 V CB 1.499 32.473 31.823 -1.416 0.000 0.988 234 V HN -0.260 nan 8.190 nan 0.000 0.431 235 S N 4.598 120.240 115.700 -0.097 0.000 2.669 235 S HA 0.538 5.009 4.470 0.001 0.000 0.270 235 S C 0.136 174.744 174.600 0.013 0.000 1.225 235 S CA -0.680 57.515 58.200 -0.007 0.000 0.991 235 S CB 0.793 63.980 63.200 -0.022 0.000 0.987 235 S HN 0.657 nan 8.310 nan 0.000 0.552 236 M N 1.902 121.514 119.600 0.021 0.000 2.260 236 M HA 0.196 4.676 4.480 0.001 0.000 0.348 236 M C 1.449 177.747 176.300 -0.002 0.000 1.342 236 M CA 1.072 56.382 55.300 0.017 0.000 1.040 236 M CB -0.380 32.198 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 3.772 3.960 0.001 0.000 0.233 237 G HA3 -0.189 3.772 3.960 0.001 0.000 0.233 237 G C -0.035 174.945 174.900 0.133 0.000 1.006 237 G CA -0.278 44.931 45.100 0.181 0.000 0.620 237 G HN 0.669 nan 8.290 nan 0.000 0.511 238 E N 0.987 121.219 120.200 0.053 0.000 2.373 238 E HA 0.554 4.904 4.350 0.001 0.000 0.263 238 E C 0.819 177.432 176.600 0.022 0.000 1.073 238 E CA -0.079 56.326 56.400 0.009 0.000 0.894 238 E CB 1.072 30.734 29.700 -0.064 0.000 1.008 238 E HN 0.690 nan 8.360 nan 0.000 0.420 239 A N 2.388 125.216 122.820 0.014 0.000 2.483 239 A HA -0.041 4.279 4.320 0.001 0.000 0.238 239 A C 1.202 178.821 177.584 0.059 0.000 1.070 239 A CA 0.010 52.071 52.037 0.040 0.000 0.770 239 A CB 0.425 19.442 19.000 0.028 0.000 1.008 239 A HN 0.666 nan 8.150 nan 0.000 0.497 240 K N 0.610 121.088 120.400 0.130 0.000 2.211 240 K HA -0.168 4.152 4.320 0.001 0.000 0.204 240 K C 1.253 178.010 176.600 0.260 0.000 1.047 240 K CA 1.879 58.317 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 4.219 4.350 0.001 0.000 0.194 241 E C 1.737 178.399 176.600 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 0.091 nan 8.360 nan 0.000 0.466 242 K N -0.438 119.978 120.400 0.026 0.000 2.211 242 K HA -0.171 4.149 4.320 0.001 0.000 0.204 242 K C 1.812 178.379 176.600 -0.055 0.000 1.047 242 K CA 0.944 57.195 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 2.485 178.916 176.519 -0.146 0.000 1.221 243 W CA 1.627 58.941 57.345 -0.051 0.000 1.266 243 W CB -0.393 29.045 29.460 -0.036 0.000 1.150 243 W HN 0.136 nan 8.180 nan 0.000 0.496 244 A N 0.688 123.641 122.820 0.222 0.000 1.933 244 A HA -0.266 4.055 4.320 0.001 0.000 0.218 244 A C 1.832 179.455 177.584 0.063 0.000 1.175 244 A CA 2.076 54.221 52.037 0.180 0.000 0.628 244 A CB -0.965 18.213 19.000 0.298 0.000 0.814 244 A HN 0.576 nan 8.150 nan 0.000 0.444 245 E N -1.411 118.807 120.200 0.030 0.000 2.170 245 E HA -0.073 4.277 4.350 0.001 0.000 0.191 245 E C 1.930 178.481 176.600 -0.083 0.000 0.981 245 E CA 0.199 56.587 56.400 -0.020 0.000 0.830 245 E CB -0.230 29.454 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 0.047 4.388 4.340 0.001 0.000 0.231 246 R C 2.309 178.465 176.300 -0.241 0.000 1.119 246 R CA 0.851 56.851 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 0.663 121.147 120.570 -0.143 0.000 2.315 247 I HA -0.221 3.949 4.170 0.001 0.000 0.248 247 I C 2.505 178.482 176.117 -0.235 0.000 1.117 247 I CA 1.148 62.327 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 4.133 4.320 0.001 0.000 0.218 248 A C 2.141 179.657 177.584 -0.114 0.000 1.181 248 A CA 1.657 53.646 52.037 -0.080 0.000 0.627 248 A CB -0.605 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 -0.925 120.196 121.223 -0.170 0.000 2.049 249 L HA 0.010 4.350 4.340 0.001 0.000 0.203 249 L C 2.042 178.798 176.870 -0.191 0.000 1.074 249 L CA 1.150 55.890 54.840 -0.167 0.000 0.749 249 L CB -0.481 41.457 42.059 -0.201 0.000 0.907 249 L HN 0.229 nan 8.230 nan 0.000 0.439 250 L N -0.103 120.851 121.223 -0.449 0.000 2.554 250 L HA 0.017 4.358 4.340 0.001 0.000 0.226 250 L C 2.435 178.965 176.870 -0.565 0.000 1.137 250 L CA 0.748 55.228 54.840 -0.600 0.000 0.863 250 L CB -1.146 40.135 42.059 -1.297 0.000 0.985 250 L HN 0.447 nan 8.230 nan 0.000 0.451 251 R N 0.150 120.359 120.500 -0.484 0.000 2.193 251 R HA -0.124 4.216 4.340 0.001 0.000 0.229 251 R C 1.357 177.669 176.300 0.020 0.000 1.110 251 R CA 1.061 57.060 56.100 -0.168 0.000 0.988 251 R CB -0.425 29.872 30.300 -0.005 0.000 0.871 251 R HN 0.323 nan 8.270 nan 0.000 0.458 252 E N 0.093 120.267 120.200 -0.043 0.000 2.478 252 E HA -0.104 4.246 4.350 0.001 0.000 0.198 252 E C 0.194 176.604 176.600 -0.316 0.000 1.046 252 E CA 0.561 56.856 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 0.743 121.050 120.300 0.011 0.000 2.524 253 Y HA 0.102 4.652 4.550 0.001 0.000 0.266 253 Y C 0.874 176.894 175.900 0.199 0.000 1.180 253 Y CA -0.334 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 1.222 121.236 119.800 0.357 0.000 2.315 254 Q HA 0.107 4.448 4.340 0.001 0.000 0.289 254 Q C -0.564 175.573 176.000 0.229 0.000 1.044 254 Q CA -0.018 56.020 55.803 0.391 0.000 0.920 254 Q CB 0.781 29.721 28.738 0.336 0.000 1.214 254 Q HN 0.083 nan 8.270 nan 0.000 0.392 255 V N 6.013 126.049 119.914 0.204 0.000 2.356 255 V HA 0.117 4.237 4.120 0.001 0.000 0.258 255 V C -0.047 176.056 176.094 0.016 0.000 1.065 255 V CA -0.254 62.116 62.300 0.116 0.000 0.935 255 V CB -0.247 31.666 31.823 0.149 0.000 1.061 255 V HN 0.875 nan 8.190 nan 0.000 0.484 256 N N 2.762 121.478 118.700 0.027 0.000 2.906 256 N HA 0.378 5.118 4.740 0.001 0.000 0.327 256 N C 0.927 176.432 175.510 -0.009 0.000 1.344 256 N CA -0.476 52.577 53.050 0.005 0.000 0.823 256 N CB 0.816 39.323 38.487 0.035 0.000 1.351 256 N HN 0.096 nan 8.380 nan 0.000 0.604 257 S N -0.880 114.817 115.700 -0.005 0.000 2.371 257 S HA -0.140 4.330 4.470 0.001 0.000 0.224 257 S C 1.548 176.153 174.600 0.007 0.000 1.029 257 S CA 1.196 59.394 58.200 -0.004 0.000 0.978 257 S CB -0.490 62.710 63.200 0.000 0.000 0.833 257 S HN 0.687 nan 8.310 nan 0.000 0.466 258 K N 1.694 122.101 120.400 0.012 0.000 2.103 258 K HA 0.018 4.338 4.320 0.001 0.000 0.207 258 K C 2.055 178.665 176.600 0.017 0.000 1.048 258 K CA 1.174 57.469 56.287 0.013 0.000 0.930 258 K CB -0.380 32.128 32.500 0.012 0.000 0.716 258 K HN 0.133 nan 8.250 nan 0.000 0.444 259 M N -0.045 119.568 119.600 0.023 0.000 2.067 259 M HA -0.082 4.398 4.480 0.001 0.000 0.260 259 M C 1.756 178.082 176.300 0.044 0.000 1.069 259 M CA 1.605 56.926 55.300 0.036 0.000 1.117 259 M CB -0.445 32.185 32.600 0.050 0.000 1.334 259 M HN 0.244 nan 8.290 nan 0.000 0.407 260 M N -0.853 118.769 119.600 0.037 0.000 2.358 260 M HA -0.178 4.302 4.480 0.001 0.000 0.264 260 M C 1.887 178.205 176.300 0.029 0.000 1.064 260 M CA 1.350 56.674 55.300 0.040 0.000 1.093 260 M CB -1.246 31.368 32.600 0.024 0.000 1.401 260 M HN 0.423 nan 8.290 nan 0.000 0.440 261 Q N 0.267 120.080 119.800 0.022 0.000 2.204 261 Q HA 0.045 4.386 4.340 0.001 0.000 0.198 261 Q C 1.980 177.991 176.000 0.019 0.000 0.946 261 Q CA 0.402 56.215 55.803 0.017 0.000 0.859 261 Q CB 0.229 28.975 28.738 0.013 0.000 0.946 261 Q HN 0.455 nan 8.270 nan 0.000 0.474 262 L N 0.281 121.517 121.223 0.022 0.000 2.450 262 L HA -0.146 4.195 4.340 0.001 0.000 0.224 262 L C 2.087 178.973 176.870 0.027 0.000 1.149 262 L CA 0.819 55.673 54.840 0.023 0.000 0.816 262 L CB -0.455 41.619 42.059 0.024 0.000 0.932 262 L HN 0.266 nan 8.230 nan 0.000 0.449 263 T N -0.439 114.134 114.554 0.031 0.000 2.652 263 T HA -0.122 4.228 4.350 0.001 0.000 0.267 263 T C 1.681 176.392 174.700 0.019 0.000 1.039 263 T CA 1.742 63.861 62.100 0.031 0.000 1.153 263 T CB -0.322 68.566 68.868 0.032 0.000 0.863 263 T HN 0.644 nan 8.240 nan 0.000 0.428 264 G N 1.427 110.235 108.800 0.014 0.000 2.268 264 G HA2 -0.264 3.697 3.960 0.001 0.000 0.240 264 G HA3 -0.264 3.697 3.960 0.001 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 0.652 nan 8.290 nan 0.000 0.516 265 N N 1.662 120.359 118.700 -0.005 0.000 2.422 265 N HA 0.405 5.145 4.740 0.001 0.000 0.264 265 N C -0.956 174.544 175.510 -0.017 0.000 1.063 265 N CA -1.214 51.825 53.050 -0.018 0.000 0.959 265 N CB 1.623 40.087 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 -0.073 120.110 120.200 -0.030 0.000 2.463 267 E HA 0.071 4.422 4.350 0.001 0.000 0.193 267 E C 0.433 176.988 176.600 -0.074 0.000 1.041 267 E CA -0.380 55.996 56.400 -0.040 0.000 0.879 267 E CB 0.413 30.085 29.700 -0.047 0.000 0.997 267 E HN 0.069 nan 8.360 nan 0.000 0.478 268 V N 1.860 121.731 119.914 -0.071 0.000 2.599 268 V HA -0.037 4.084 4.120 0.001 0.000 0.300 268 V C -0.054 176.019 176.094 -0.034 0.000 1.034 268 V CA 0.461 62.702 62.300 -0.098 0.000 1.115 268 V CB 0.382 32.185 31.823 -0.034 0.000 0.934 268 V HN -0.001 nan 8.190 nan 0.000 0.485 269 K N 5.851 126.216 120.400 -0.059 0.000 2.207 269 K HA 0.425 4.746 4.320 0.001 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 3.656 123.627 119.950 0.034 0.000 2.384 270 F HA 0.440 4.968 4.527 0.001 0.000 0.338 270 F C -0.966 174.783 175.800 -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 5.592 126.064 121.223 -1.253 0.000 2.388 271 L HA 0.481 4.822 4.340 0.001 0.000 0.264 271 L C -1.306 174.630 176.870 -1.557 0.000 0.998 271 L CA -0.893 53.203 54.840 -1.240 0.000 0.817 271 L CB 2.222 43.610 42.059 -1.119 0.000 1.338 271 L HN 0.604 nan 8.230 nan 0.000 0.414 272 H N 0.677 119.075 119.070 -1.120 0.000 3.137 272 H HA 0.126 4.683 4.556 0.001 0.000 0.336 272 H C 0.198 175.366 175.328 -0.268 0.000 1.055 272 H CA -0.949 54.785 56.048 -0.522 0.000 1.349 272 H CB 1.927 31.609 29.762 -0.134 0.000 1.939 272 H HN 0.872 nan 8.280 nan 0.000 0.487 273 C N 3.818 123.220 119.300 0.170 0.000 2.419 273 C HA 0.264 4.724 4.460 0.001 0.000 0.283 273 C C 1.158 176.292 174.990 0.240 0.000 1.373 273 C CA 0.108 59.252 59.018 0.209 0.000 1.781 273 C CB -1.611 26.300 27.740 0.285 0.000 1.886 273 C HN 0.706 nan 8.230 nan 0.000 0.520 274 L N -1.734 119.773 121.223 0.474 0.000 0.585 274 L HA -0.087 4.253 4.340 0.001 0.000 0.356 274 L C -2.059 174.887 176.870 0.126 0.000 0.973 274 L CA -0.055 54.895 54.840 0.185 0.000 1.223 274 L CB -1.435 40.649 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 -0.292 0.000 1.200 275 P CA -0.002 63.002 63.100 -0.160 0.000 0.772 275 P CB 0.899 32.460 31.700 -0.231 0.000 0.855 276 A N 2.772 125.303 122.820 -0.482 0.000 2.343 276 A HA 0.550 4.871 4.320 0.001 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 0.326 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 2.703 122.538 119.950 -0.191 0.000 2.652 277 F HA 0.205 4.732 4.527 0.001 0.000 0.352 277 F C 1.370 177.003 175.800 -0.279 0.000 1.259 277 F CA 0.148 57.992 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 -2.108 116.814 119.070 -0.246 0.000 2.622 278 H HA 0.254 4.811 4.556 0.001 0.000 0.269 278 H C -0.340 174.908 175.328 -0.135 0.000 0.977 278 H CA -0.192 55.709 56.048 -0.246 0.000 1.179 278 H CB 0.123 29.576 29.762 -0.515 0.000 1.458 278 H HN 0.317 nan 8.280 nan 0.000 0.531 279 D N -0.604 119.592 120.400 -0.340 0.000 2.559 279 D HA 0.087 4.728 4.640 0.001 0.000 0.250 279 D C -0.677 175.564 176.300 -0.099 0.000 1.135 279 D CA -1.013 52.907 54.000 -0.135 0.000 0.955 279 D CB 0.663 41.400 40.800 -0.105 0.000 1.442 279 D HN 0.101 nan 8.370 nan 0.000 0.471 280 D N 0.075 120.456 120.400 -0.031 0.000 3.060 280 D HA 0.029 4.670 4.640 0.001 0.000 0.245 280 D C 0.454 176.741 176.300 -0.023 0.000 1.274 280 D CA 0.163 54.157 54.000 -0.010 0.000 0.864 280 D CB 0.968 41.791 40.800 0.039 0.000 1.073 280 D HN 0.336 nan 8.370 nan 0.000 0.473 281 Q N 0.178 119.948 119.800 -0.050 0.000 2.471 281 Q HA 0.005 4.346 4.340 0.001 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 -0.043 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 -1.544 112.986 114.554 -0.041 0.000 2.732 282 T HA 0.181 4.532 4.350 0.001 0.000 0.287 282 T C 1.061 175.752 174.700 -0.014 0.000 0.993 282 T CA 0.067 62.160 62.100 -0.012 0.000 0.966 282 T CB 0.466 69.359 68.868 0.042 0.000 1.047 282 T HN 0.078 nan 8.240 nan 0.000 0.527 283 T N 1.499 116.054 114.554 0.002 0.000 2.545 283 T HA -0.086 4.265 4.350 0.001 0.000 0.261 283 T C 1.856 176.525 174.700 -0.050 0.000 1.097 283 T CA 1.934 64.028 62.100 -0.011 0.000 1.189 283 T CB -0.679 68.197 68.868 0.013 0.000 0.863 283 T HN 0.672 nan 8.240 nan 0.000 0.405 284 L N -0.321 120.860 121.223 -0.070 0.000 2.591 284 L HA 0.462 4.802 4.340 0.001 0.000 0.228 284 L C 2.397 179.063 176.870 -0.340 0.000 1.133 284 L CA 0.535 55.252 54.840 -0.207 0.000 0.880 284 L CB -0.825 41.081 42.059 -0.254 0.000 1.033 284 L HN 0.270 nan 8.230 nan 0.000 0.450 285 G N 1.006 109.690 108.800 -0.194 0.000 2.404 285 G HA2 -0.215 3.745 3.960 0.001 0.000 0.215 285 G HA3 -0.215 3.745 3.960 0.001 0.000 0.215 285 G C 1.812 176.619 174.900 -0.156 0.000 1.174 285 G CA 1.180 46.169 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 4.507 4.320 0.001 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 -1.109 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 0.001 0.000 0.207 287 K C 2.334 178.867 176.600 -0.112 0.000 1.049 287 K CA 1.914 58.136 56.287 -0.108 0.000 0.931 287 K CB -0.587 31.839 32.500 -0.123 0.000 0.714 287 K HN 0.447 nan 8.250 nan 0.000 0.440 288 M N 0.172 119.674 119.600 -0.164 0.000 2.229 288 M HA 0.100 4.580 4.480 0.001 0.000 0.264 288 M C 2.496 178.816 176.300 0.035 0.000 1.063 288 M CA 1.549 56.812 55.300 -0.061 0.000 1.114 288 M CB 0.035 32.398 32.600 -0.394 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 4.218 4.320 0.001 0.000 0.218 289 A C 2.032 179.513 177.584 -0.171 0.000 1.169 289 A CA 1.389 53.370 52.037 -0.094 0.000 0.635 289 A CB -0.413 18.566 19.000 -0.036 0.000 0.810 289 A HN 0.407 nan 8.150 nan 0.000 0.445 290 E N -0.409 119.757 120.200 -0.056 0.000 2.060 290 E HA -0.082 4.268 4.350 0.001 0.000 0.189 290 E C 1.916 178.461 176.600 -0.091 0.000 0.974 290 E CA 1.043 57.442 56.400 -0.001 0.000 0.808 290 E CB -0.370 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 0.353 120.455 120.200 -0.162 0.000 2.012 291 E HA -0.148 4.202 4.350 0.001 0.000 0.197 291 E C 1.696 178.030 176.600 -0.443 0.000 1.007 291 E CA 1.427 57.610 56.400 -0.361 0.000 0.816 291 E CB -0.247 29.117 29.700 -0.561 0.000 0.762 291 E HN 0.176 nan 8.360 nan 0.000 0.451 292 F N -1.460 118.443 119.950 -0.079 0.000 2.569 292 F HA 0.276 4.803 4.527 0.001 0.000 0.295 292 F C 1.531 177.277 175.800 -0.090 0.000 1.115 292 F CA 0.619 58.589 58.000 -0.051 0.000 1.450 292 F CB 0.357 39.350 39.000 -0.010 0.000 1.107 292 F HN 0.206 nan 8.300 nan 0.000 0.563 293 G N 1.007 109.775 108.800 -0.054 0.000 2.203 293 G HA2 -0.199 3.761 3.960 0.001 0.000 0.231 293 G HA3 -0.199 3.761 3.960 0.001 0.000 0.231 293 G C -0.281 174.447 174.900 -0.286 0.000 1.058 293 G CA -0.549 44.374 45.100 -0.294 0.000 0.781 293 G HN 0.070 nan 8.290 nan 0.000 0.496 294 L N 2.068 123.177 121.223 -0.190 0.000 2.422 294 L HA 0.319 4.659 4.340 0.001 0.000 0.256 294 L C 0.801 177.606 176.870 -0.107 0.000 1.202 294 L CA -0.519 54.280 54.840 -0.068 0.000 1.119 294 L CB -1.252 40.822 42.059 0.025 0.000 1.383 294 L HN 0.331 nan 8.230 nan 0.000 0.411 295 H N 1.068 120.171 119.070 0.055 0.000 2.800 295 H HA 0.413 4.970 4.556 0.001 0.000 0.291 295 H C 1.175 176.522 175.328 0.032 0.000 1.076 295 H CA 0.474 56.541 56.048 0.033 0.000 1.452 295 H CB 0.726 30.505 29.762 0.029 0.000 1.461 295 H HN 0.745 nan 8.280 nan 0.000 0.488 296 G N 2.552 111.436 108.800 0.140 0.000 2.165 296 G HA2 0.060 4.020 3.960 0.001 0.000 0.226 296 G HA3 0.060 4.020 3.960 0.001 0.000 0.226 296 G C 0.251 175.193 174.900 0.069 0.000 1.035 296 G CA -0.144 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 4.364 3.960 0.001 0.000 0.662 297 G HA3 0.403 4.364 3.960 0.001 0.000 0.662 297 G C 0.176 175.072 174.900 -0.006 0.000 1.417 297 G CA 0.238 45.353 45.100 0.025 0.000 0.866 297 G HN 0.607 nan 8.290 nan 0.000 0.647 298 M N 0.591 120.139 119.600 -0.087 0.000 2.808 298 M HA 0.206 4.687 4.480 0.001 0.000 0.184 298 M C 2.294 178.332 176.300 -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 32.056 32.600 -0.410 0.000 0.918 298 M HN 0.611 nan 8.290 nan 0.000 0.515 299 E N 0.277 120.103 120.200 -0.624 0.000 2.153 299 E HA -0.025 4.326 4.350 0.001 0.000 0.194 299 E C 0.332 176.988 176.600 0.094 0.000 0.988 299 E CA 0.637 56.866 56.400 -0.285 0.000 0.811 299 E CB -0.073 29.536 29.700 -0.153 0.000 0.746 299 E HN 0.175 nan 8.360 nan 0.000 0.466 300 V N 0.289 120.243 119.914 0.066 0.000 2.760 300 V HA 0.245 4.365 4.120 0.001 0.000 0.309 300 V C -0.634 175.473 176.094 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 0.066 nan 8.190 nan 0.000 0.424 301 T N 4.133 118.686 114.554 -0.001 0.000 2.940 301 T HA 0.034 4.384 4.350 0.001 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 0.773 69.646 68.868 0.008 0.000 0.976 301 T HN 0.983 nan 8.240 nan 0.000 0.547 302 D N 1.508 121.961 120.400 0.089 0.000 2.178 302 D HA -0.118 4.522 4.640 0.001 0.000 0.201 302 D C 1.944 178.303 176.300 0.099 0.000 0.980 302 D CA 1.248 55.333 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 -0.502 119.730 120.200 0.054 0.000 2.077 303 E HA -0.161 4.190 4.350 0.001 0.000 0.193 303 E C 1.884 178.477 176.600 -0.011 0.000 0.989 303 E CA 1.126 57.542 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 0.507 120.385 119.914 -0.060 0.000 2.488 304 V HA -0.152 3.968 4.120 0.001 0.000 0.246 304 V C 2.010 177.988 176.094 -0.195 0.000 1.046 304 V CA 1.394 63.595 62.300 -0.166 0.000 1.053 304 V CB -0.587 31.050 31.823 -0.310 0.000 0.679 304 V HN 0.312 nan 8.190 nan 0.000 0.458 305 F N 1.206 120.981 119.950 -0.290 0.000 2.216 305 F HA -0.102 4.425 4.527 0.001 0.000 0.300 305 F C 2.204 177.923 175.800 -0.134 0.000 1.085 305 F CA 1.449 59.291 58.000 -0.264 0.000 1.326 305 F CB 0.194 38.927 39.000 -0.444 0.000 1.027 305 F HN 0.139 nan 8.300 nan 0.000 0.497 306 E N -0.128 120.072 120.200 -0.000 0.000 2.476 306 E HA 0.083 4.433 4.350 0.001 0.000 0.196 306 E C 0.801 177.391 176.600 -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 0.307 115.984 115.700 -0.039 0.000 2.580 307 S HA 0.186 4.657 4.470 0.001 0.000 0.266 307 S C 1.369 175.961 174.600 -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 2.913 125.736 122.820 0.005 0.000 2.121 308 A HA 0.187 4.507 4.320 0.001 0.000 0.218 308 A C 2.201 179.803 177.584 0.030 0.000 1.154 308 A CA 1.500 53.548 52.037 0.018 0.000 0.679 308 A CB -1.057 17.956 19.000 0.021 0.000 0.795 308 A HN 1.046 nan 8.150 nan 0.000 0.458 309 A N -0.656 122.181 122.820 0.030 0.000 1.969 309 A HA 0.108 4.429 4.320 0.001 0.000 0.218 309 A C 1.614 179.243 177.584 0.075 0.000 1.169 309 A CA 0.988 53.059 52.037 0.058 0.000 0.635 309 A CB -0.614 18.427 19.000 0.069 0.000 0.810 309 A HN 0.407 nan 8.150 nan 0.000 0.445 310 S N 0.190 115.917 115.700 0.045 0.000 2.515 310 S HA 0.294 4.764 4.470 0.001 0.000 0.285 310 S C 0.627 175.186 174.600 -0.068 0.000 1.265 310 S CA 0.145 58.353 58.200 0.014 0.000 1.079 310 S CB -0.275 62.833 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 0.001 0.000 0.330 311 I C 1.087 177.050 176.117 -0.256 0.000 1.572 311 I CA -0.508 60.687 61.300 -0.175 0.000 1.104 311 I CB 0.188 37.996 38.000 -0.320 0.000 1.240 311 I HN 0.473 nan 8.210 nan 0.000 0.475 312 V N -1.899 117.783 119.914 -0.387 0.000 2.594 312 V HA -0.163 3.957 4.120 0.001 0.000 0.253 312 V C 2.026 177.834 176.094 -0.478 0.000 1.069 312 V CA 1.596 63.584 62.300 -0.519 0.000 1.082 312 V CB -1.202 30.191 31.823 -0.717 0.000 0.680 312 V HN 0.397 nan 8.190 nan 0.000 0.469 313 F N 1.025 120.898 119.950 -0.129 0.000 2.416 313 F HA 0.115 4.642 4.527 0.001 0.000 0.296 313 F C 2.311 178.086 175.800 -0.042 0.000 1.099 313 F CA 1.045 59.006 58.000 -0.066 0.000 1.427 313 F CB -0.538 38.429 39.000 -0.056 0.000 1.079 313 F HN 0.173 nan 8.300 nan 0.000 0.536 314 D N -0.009 120.446 120.400 0.092 0.000 2.097 314 D HA -0.211 4.429 4.640 0.001 0.000 0.197 314 D C 2.185 178.496 176.300 0.019 0.000 0.984 314 D CA 1.113 55.159 54.000 0.078 0.000 0.826 314 D CB -0.357 40.508 40.800 0.108 0.000 0.973 314 D HN 0.371 nan 8.370 nan 0.000 0.460 315 Q N 0.935 120.690 119.800 -0.075 0.000 2.045 315 Q HA -0.202 4.139 4.340 0.001 0.000 0.206 315 Q C 2.127 178.088 176.000 -0.065 0.000 0.991 315 Q CA 1.973 57.706 55.803 -0.116 0.000 0.851 315 Q CB -0.114 28.484 28.738 -0.233 0.000 0.911 315 Q HN 0.156 nan 8.270 nan 0.000 0.418 316 A N 0.869 123.657 122.820 -0.054 0.000 1.908 316 A HA -0.264 4.056 4.320 0.001 0.000 0.218 316 A C 1.947 179.538 177.584 0.011 0.000 1.181 316 A CA 1.767 53.801 52.037 -0.005 0.000 0.627 316 A CB -0.807 18.222 19.000 0.049 0.000 0.818 316 A HN 0.679 nan 8.150 nan 0.000 0.445 317 E N -0.212 120.012 120.200 0.039 0.000 2.110 317 E HA -0.208 4.142 4.350 0.001 0.000 0.193 317 E C 1.315 177.916 176.600 0.001 0.000 0.988 317 E CA 1.116 57.531 56.400 0.024 0.000 0.804 317 E CB -0.158 29.593 29.700 0.086 0.000 0.745 317 E HN 0.528 nan 8.360 nan 0.000 0.458 318 N N 0.637 119.368 118.700 0.052 0.000 2.520 318 N HA -0.079 4.661 4.740 0.001 0.000 0.185 318 N C 1.487 176.982 175.510 -0.026 0.000 1.068 318 N CA 0.332 53.431 53.050 0.081 0.000 0.911 318 N CB -0.077 38.437 38.487 0.045 0.000 0.961 318 N HN 0.142 nan 8.380 nan 0.000 0.446 319 R N 0.608 121.064 120.500 -0.074 0.000 2.091 319 R HA -0.126 4.214 4.340 0.001 0.000 0.238 319 R C 2.055 178.234 176.300 -0.203 0.000 1.136 319 R CA 1.153 57.182 56.100 -0.117 0.000 0.959 319 R CB -0.669 29.582 30.300 -0.080 0.000 0.856 319 R HN 0.422 nan 8.270 nan 0.000 0.437 320 M N -0.643 118.802 119.600 -0.260 0.000 2.288 320 M HA 0.006 4.486 4.480 0.001 0.000 0.266 320 M C 1.671 177.750 176.300 -0.369 0.000 1.072 320 M CA 1.676 56.763 55.300 -0.356 0.000 1.132 320 M CB -0.498 31.880 32.600 -0.370 0.000 1.386 320 M HN -0.008 nan 8.290 nan 0.000 0.432 321 H N -0.061 118.906 119.070 -0.171 0.000 2.357 321 H HA -0.019 4.537 4.556 0.001 0.000 0.301 321 H C 2.006 177.200 175.328 -0.224 0.000 1.082 321 H CA 2.053 58.000 56.048 -0.169 0.000 1.342 321 H CB -0.900 28.790 29.762 -0.120 0.000 1.389 321 H HN 0.443 nan 8.280 nan 0.000 0.511 322 T N 1.329 115.816 114.554 -0.112 0.000 2.684 322 T HA -0.107 4.243 4.350 0.001 0.000 0.267 322 T C 2.328 176.804 174.700 -0.372 0.000 1.036 322 T CA 1.066 63.034 62.100 -0.219 0.000 1.148 322 T CB -0.299 68.462 68.868 -0.178 0.000 0.863 322 T HN 0.198 nan 8.240 nan 0.000 0.436 323 I N 0.407 120.711 120.570 -0.444 0.000 2.315 323 I HA -0.122 4.048 4.170 0.001 0.000 0.248 323 I C 2.577 178.314 176.117 -0.633 0.000 1.117 323 I CA 1.125 62.022 61.300 -0.671 0.000 1.404 323 I CB -0.231 37.242 38.000 -0.879 0.000 1.071 323 I HN 0.202 nan 8.210 nan 0.000 0.419 324 K N 1.242 121.373 120.400 -0.449 0.000 2.057 324 K HA -0.209 4.111 4.320 0.001 0.000 0.207 324 K C 2.160 178.567 176.600 -0.322 0.000 1.049 324 K CA 1.521 57.604 56.287 -0.340 0.000 0.931 324 K CB -0.078 32.295 32.500 -0.211 0.000 0.714 324 K HN 0.296 nan 8.250 nan 0.000 0.440 325 A N 0.602 123.230 122.820 -0.319 0.000 1.902 325 A HA -0.113 4.208 4.320 0.001 0.000 0.217 325 A C 2.232 179.553 177.584 -0.438 0.000 1.181 325 A CA 1.601 53.444 52.037 -0.322 0.000 0.623 325 A CB -0.649 18.169 19.000 -0.303 0.000 0.818 325 A HN 0.174 nan 8.150 nan 0.000 0.443 326 V N -0.092 119.475 119.914 -0.579 0.000 2.343 326 V HA -0.318 3.802 4.120 0.001 0.000 0.247 326 V C 2.650 178.396 176.094 -0.580 0.000 1.051 326 V CA 2.294 64.170 62.300 -0.707 0.000 1.036 326 V CB -0.634 30.620 31.823 -0.948 0.000 0.654 326 V HN 0.574 nan 8.190 nan 0.000 0.451 327 M N -0.023 119.209 119.600 -0.613 0.000 2.200 327 M HA -0.110 4.371 4.480 0.001 0.000 0.265 327 M C 2.206 178.398 176.300 -0.179 0.000 1.066 327 M CA 1.788 56.794 55.300 -0.488 0.000 1.127 327 M CB -0.402 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 -2.427 117.382 119.914 -0.174 0.000 2.667 328 V HA 0.005 4.126 4.120 0.001 0.000 0.252 328 V C 2.258 178.338 176.094 -0.025 0.000 1.065 328 V CA 1.436 63.699 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 1.986 124.732 122.820 -0.123 0.000 1.897 329 A HA -0.103 4.218 4.320 0.001 0.000 0.215 329 A C 2.440 180.093 177.584 0.115 0.000 1.181 329 A CA 2.318 54.299 52.037 -0.093 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 -3.765 110.860 114.554 0.118 0.000 3.081 330 T HA 0.184 4.534 4.350 0.001 0.000 0.255 330 T C 1.182 175.985 174.700 0.172 0.000 1.113 330 T CA 0.864 63.104 62.100 0.233 0.000 1.082 330 T CB 0.053 69.148 68.868 0.379 0.000 0.939 330 T HN 0.074 nan 8.240 nan 0.000 0.506 331 L N 0.450 121.806 121.223 0.221 0.000 2.672 331 L HA 0.508 4.849 4.340 0.001 0.000 0.236 331 L C 0.698 177.802 176.870 0.390 0.000 1.092 331 L CA 0.231 55.215 54.840 0.239 0.000 0.887 331 L CB 0.380 42.579 42.059 0.234 0.000 1.168 331 L HN 0.133 nan 8.230 nan 0.000 0.502 332 S N 0.172 116.097 115.700 0.373 0.000 2.549 332 S HA 0.543 5.014 4.470 0.001 0.000 0.297 332 S C -0.559 174.198 174.600 0.263 0.000 1.115 332 S CA -0.887 57.494 58.200 0.302 0.000 1.059 332 S CB 1.660 64.954 63.200 0.156 0.000 1.046 332 S HN 0.326 nan 8.310 nan 0.000 0.506 333 K N 0.000 120.435 120.400 0.059 0.000 2.780 333 K HA 0.000 4.320 4.320 0.001 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