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_E DATA FIRST_RESID 1 DATA SEQUENCE SGFYHKHFLK LLDFTPAELN SLLQLAAKLK ADKKSGKEEA KLTGKNIALI DATA SEQUENCE FEKDSTRTRC SFEVAAYDQG ARVTYLGPSG SQIGHKESIK DTARVLGRMY DATA SEQUENCE DGIQYRGYGQ EIVETLAEYA RVPVWNGLTN EFHPTQLLAD LLTMQEHLPG DATA SEQUENCE KAFNEMTLVY AGDARNNMGN SMLEAAALTG LDLRLVAPQA CWPEAALVTE DATA SEQUENCE CRALAQQNGG NITLTEDVAK GVEGADFIYT DVWVSMGEAK EKWAERIALL DATA SEQUENCE REYQVNSKMM QLTGNPEVKF LHCLPAFHDD QTTLGKKMAE EFGLHGGMEV DATA SEQUENCE TDEVFESAAS IVFDQAENRM HTIKAVMVAT LSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.666 174.600 0.111 0.000 1.055 1 S CA 0.000 58.295 58.200 0.158 0.000 1.107 1 S CB 0.000 63.252 63.200 0.086 0.000 0.593 2 G N 0.490 109.260 108.800 -0.050 0.000 3.574 2 G HA2 0.441 4.401 3.960 -0.000 0.000 0.262 2 G HA3 0.441 4.401 3.960 -0.000 0.000 0.262 2 G C -0.246 174.580 174.900 -0.123 0.000 1.231 2 G CA 0.111 45.167 45.100 -0.073 0.000 1.608 2 G HN 0.262 nan 8.290 nan 0.000 0.628 3 F N -1.128 118.949 119.950 0.212 0.000 2.637 3 F HA 0.317 4.844 4.527 -0.000 0.000 0.284 3 F C 0.879 176.832 175.800 0.256 0.000 1.105 3 F CA -1.412 56.734 58.000 0.243 0.000 1.356 3 F CB -0.134 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 1.862 122.359 120.300 0.329 0.000 2.721 4 Y HA -0.012 4.538 4.550 -0.000 0.000 0.329 4 Y C 1.261 177.347 175.900 0.310 0.000 1.211 4 Y CA 0.356 58.626 58.100 0.282 0.000 1.512 4 Y CB -0.507 38.071 38.460 0.196 0.000 1.249 4 Y HN 0.276 nan 8.280 nan 0.000 0.549 5 H N 1.974 120.801 119.070 -0.404 0.000 3.047 5 H HA -0.226 4.330 4.556 -0.000 0.000 0.263 5 H C 0.059 175.280 175.328 -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 1.036 121.479 120.400 0.072 0.000 2.185 6 K HA 0.224 4.544 4.320 -0.000 0.000 0.271 6 K C 0.378 177.034 176.600 0.095 0.000 1.013 6 K CA -0.231 56.106 56.287 0.083 0.000 0.943 6 K CB 0.573 33.284 32.500 0.352 0.000 0.998 6 K HN 0.188 nan 8.250 nan 0.000 0.468 7 H N 0.889 120.094 119.070 0.225 0.000 2.509 7 H HA 0.233 4.789 4.556 -0.000 0.000 0.359 7 H C -0.712 174.942 175.328 0.543 0.000 1.253 7 H CA -0.206 55.989 56.048 0.246 0.000 1.373 7 H CB 0.593 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 2.009 122.289 119.950 0.551 0.000 2.691 8 F HA 0.220 4.747 4.527 -0.000 0.000 0.371 8 F C -0.222 175.804 175.800 0.377 0.000 1.159 8 F CA -0.263 58.063 58.000 0.544 0.000 1.174 8 F CB -0.161 39.132 39.000 0.488 0.000 1.419 8 F HN 0.286 nan 8.300 nan 0.000 0.514 9 L N 3.108 124.380 121.223 0.082 0.000 2.362 9 L HA 0.270 4.610 4.340 -0.000 0.000 0.204 9 L C 0.157 176.950 176.870 -0.129 0.000 1.060 9 L CA 0.161 55.010 54.840 0.016 0.000 0.827 9 L CB -0.030 42.023 42.059 -0.009 0.000 1.027 9 L HN 0.297 nan 8.230 nan 0.000 0.474 10 K N -1.074 119.150 120.400 -0.293 0.000 2.536 10 K HA 0.357 4.677 4.320 -0.000 0.000 0.269 10 K C 0.144 176.515 176.600 -0.382 0.000 0.965 10 K CA -0.773 55.240 56.287 -0.457 0.000 0.860 10 K CB 2.104 34.119 32.500 -0.809 0.000 1.423 10 K HN -0.180 nan 8.250 nan 0.000 0.438 11 L N 1.005 122.033 121.223 -0.325 0.000 2.141 11 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 11 L C 1.935 178.790 176.870 -0.026 0.000 1.094 11 L CA 1.123 55.888 54.840 -0.125 0.000 0.763 11 L CB -0.351 41.650 42.059 -0.096 0.000 0.908 11 L HN 0.604 nan 8.230 nan 0.000 0.437 12 L N -0.271 120.855 121.223 -0.162 0.000 2.633 12 L HA -0.148 4.192 4.340 -0.000 0.000 0.235 12 L C 0.963 177.734 176.870 -0.165 0.000 1.163 12 L CA 0.307 55.068 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 -0.538 119.711 120.400 -0.252 0.000 2.328 13 D HA 0.097 4.737 4.640 -0.000 0.000 0.226 13 D C -0.156 175.690 176.300 -0.756 0.000 1.066 13 D CA 0.556 54.279 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 0.928 176.715 175.800 -0.022 0.000 1.076 14 F CA -1.259 56.732 58.000 -0.015 0.000 0.921 14 F CB 1.234 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 -0.000 0.000 0.292 15 T C -2.143 172.629 174.700 0.121 0.000 1.028 15 T CA -1.621 60.534 62.100 0.092 0.000 1.059 15 T CB 1.259 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 -0.105 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 1.567 64.715 63.100 0.081 0.000 0.843 16 P CB -0.269 31.468 31.700 0.062 0.000 0.787 17 A N -0.368 122.505 122.820 0.089 0.000 1.933 17 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 17 A C 2.152 179.815 177.584 0.132 0.000 1.175 17 A CA 1.631 53.723 52.037 0.093 0.000 0.628 17 A CB -1.099 17.939 19.000 0.063 0.000 0.814 17 A HN 0.179 nan 8.150 nan 0.000 0.444 18 E N -0.814 119.477 120.200 0.151 0.000 2.072 18 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 18 E C 1.958 178.774 176.600 0.360 0.000 0.985 18 E CA 1.157 57.707 56.400 0.251 0.000 0.801 18 E CB -0.240 29.591 29.700 0.218 0.000 0.750 18 E HN 0.511 nan 8.360 nan 0.000 0.452 19 L N 1.646 123.006 121.223 0.227 0.000 2.079 19 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 19 L C 1.773 178.703 176.870 0.101 0.000 1.081 19 L CA 1.674 56.592 54.840 0.130 0.000 0.752 19 L CB -0.373 41.738 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 -0.158 4.582 4.740 -0.000 0.000 0.181 20 N C 1.925 177.498 175.510 0.105 0.000 1.016 20 N CA 1.145 54.270 53.050 0.125 0.000 0.870 20 N CB 0.209 38.775 38.487 0.133 0.000 0.979 20 N HN 0.434 nan 8.380 nan 0.000 0.431 21 S N 0.676 116.458 115.700 0.136 0.000 2.368 21 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 21 S C 1.928 176.556 174.600 0.046 0.000 1.029 21 S CA 0.525 58.805 58.200 0.134 0.000 0.988 21 S CB -0.183 63.175 63.200 0.263 0.000 0.838 21 S HN 0.182 nan 8.310 nan 0.000 0.462 22 L N 1.266 122.493 121.223 0.006 0.000 2.017 22 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 22 L C 2.148 178.931 176.870 -0.145 0.000 1.073 22 L CA 1.531 56.250 54.840 -0.201 0.000 0.745 22 L CB -0.963 40.933 42.059 -0.272 0.000 0.894 22 L HN 0.319 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 -0.252 4.088 4.340 -0.000 0.000 0.210 23 L C 2.629 179.485 176.870 -0.023 0.000 1.081 23 L CA 1.780 56.604 54.840 -0.027 0.000 0.752 23 L CB -0.721 41.369 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 -0.000 0.000 0.200 24 Q C 2.239 178.213 176.000 -0.042 0.000 0.974 24 Q CA 1.613 57.409 55.803 -0.012 0.000 0.840 24 Q CB -0.168 28.577 28.738 0.011 0.000 0.898 24 Q HN 0.433 nan 8.270 nan 0.000 0.430 25 L N 0.728 121.912 121.223 -0.065 0.000 2.046 25 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 25 L C 2.182 178.990 176.870 -0.102 0.000 1.077 25 L CA 2.205 56.992 54.840 -0.087 0.000 0.747 25 L CB -0.883 41.099 42.059 -0.127 0.000 0.896 25 L HN 0.220 nan 8.230 nan 0.000 0.432 26 A N -0.208 122.540 122.820 -0.120 0.000 1.883 26 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 26 A C 2.479 180.003 177.584 -0.101 0.000 1.186 26 A CA 2.084 54.053 52.037 -0.114 0.000 0.624 26 A CB -1.308 17.621 19.000 -0.117 0.000 0.822 26 A HN 0.607 nan 8.150 nan 0.000 0.444 27 A N -0.387 122.380 122.820 -0.089 0.000 1.933 27 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 27 A C 2.138 179.660 177.584 -0.103 0.000 1.175 27 A CA 2.029 54.008 52.037 -0.097 0.000 0.628 27 A CB -0.433 18.530 19.000 -0.061 0.000 0.814 27 A HN 0.603 nan 8.150 nan 0.000 0.444 28 K N -0.791 119.561 120.400 -0.080 0.000 2.001 28 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 28 K C 1.786 178.340 176.600 -0.076 0.000 1.048 28 K CA 1.355 57.601 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 2.173 123.350 121.223 -0.076 0.000 2.127 29 L HA -0.169 4.170 4.340 -0.000 0.000 0.211 29 L C 2.449 179.276 176.870 -0.072 0.000 1.089 29 L CA 1.713 56.517 54.840 -0.059 0.000 0.757 29 L CB -0.658 41.369 42.059 -0.053 0.000 0.899 29 L HN 0.257 nan 8.230 nan 0.000 0.434 30 K N -0.748 119.539 120.400 -0.188 0.000 2.002 30 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 30 K C 2.071 178.524 176.600 -0.244 0.000 1.048 30 K CA 1.410 57.424 56.287 -0.455 0.000 0.930 30 K CB -0.146 31.930 32.500 -0.708 0.000 0.714 30 K HN 0.263 nan 8.250 nan 0.000 0.438 31 A N 1.301 124.019 122.820 -0.171 0.000 1.933 31 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 31 A C 1.637 179.181 177.584 -0.067 0.000 1.175 31 A CA 2.123 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 -0.721 119.645 120.400 -0.056 0.000 2.144 32 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 32 D C 1.932 178.221 176.300 -0.018 0.000 0.984 32 D CA 1.410 55.392 54.000 -0.031 0.000 0.834 32 D CB -0.132 40.653 40.800 -0.025 0.000 0.955 32 D HN 0.538 nan 8.370 nan 0.000 0.465 33 K N 0.601 120.994 120.400 -0.011 0.000 2.097 33 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 33 K C 1.739 178.345 176.600 0.010 0.000 1.050 33 K CA 0.919 57.215 56.287 0.016 0.000 0.938 33 K CB 0.192 32.730 32.500 0.062 0.000 0.718 33 K HN -0.008 nan 8.250 nan 0.000 0.442 34 K N -0.187 120.209 120.400 -0.007 0.000 2.097 34 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 34 K C 1.997 178.590 176.600 -0.011 0.000 1.050 34 K CA 1.272 57.554 56.287 -0.008 0.000 0.938 34 K CB 0.043 32.527 32.500 -0.026 0.000 0.718 34 K HN -0.016 nan 8.250 nan 0.000 0.442 35 S N -0.391 115.299 115.700 -0.017 0.000 2.515 35 S HA 0.010 4.480 4.470 -0.000 0.000 0.231 35 S C 1.262 175.857 174.600 -0.008 0.000 0.987 35 S CA 0.839 59.030 58.200 -0.014 0.000 0.936 35 S CB 0.167 63.356 63.200 -0.019 0.000 0.766 35 S HN 0.628 nan 8.310 nan 0.000 0.528 36 G N 1.594 110.391 108.800 -0.004 0.000 2.162 36 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 36 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 36 G C 0.515 175.415 174.900 -0.000 0.000 0.976 36 G CA 0.313 45.413 45.100 0.000 0.000 0.655 36 G HN 0.406 nan 8.290 nan 0.000 0.533 37 K N 0.790 121.188 120.400 -0.004 0.000 2.596 37 K HA 0.184 4.504 4.320 -0.000 0.000 0.211 37 K C 0.617 177.216 176.600 -0.003 0.000 1.046 37 K CA -0.199 56.086 56.287 -0.004 0.000 1.202 37 K CB 0.357 32.852 32.500 -0.008 0.000 0.925 37 K HN 0.714 nan 8.250 nan 0.000 0.486 38 E N 2.195 122.396 120.200 0.001 0.000 2.265 38 E HA -0.036 4.314 4.350 -0.000 0.000 0.272 38 E C -0.743 175.860 176.600 0.006 0.000 1.067 38 E CA 0.049 56.451 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 3.477 123.679 120.200 0.004 0.000 2.130 39 E HA 0.302 4.652 4.350 -0.000 0.000 0.284 39 E C -1.039 175.569 176.600 0.012 0.000 1.018 39 E CA -0.648 55.757 56.400 0.008 0.000 0.817 39 E CB 0.924 30.628 29.700 0.006 0.000 1.078 39 E HN 0.587 nan 8.360 nan 0.000 0.396 40 A N 4.691 127.522 122.820 0.019 0.000 2.520 40 A HA 0.048 4.367 4.320 -0.000 0.000 0.245 40 A C 0.592 178.194 177.584 0.030 0.000 1.072 40 A CA 0.072 52.125 52.037 0.027 0.000 0.761 40 A CB 0.550 19.571 19.000 0.036 0.000 1.004 40 A HN 0.715 nan 8.150 nan 0.000 0.499 41 K N 1.385 121.805 120.400 0.033 0.000 2.424 41 K HA 0.323 4.643 4.320 -0.000 0.000 0.198 41 K C 0.804 177.442 176.600 0.062 0.000 1.190 41 K CA 0.624 56.937 56.287 0.042 0.000 0.935 41 K CB 0.181 32.702 32.500 0.034 0.000 1.087 41 K HN 0.650 nan 8.250 nan 0.000 0.524 42 L N 1.865 123.126 121.223 0.064 0.000 2.715 42 L HA 0.184 4.524 4.340 -0.000 0.000 0.238 42 L C -0.158 176.768 176.870 0.093 0.000 1.212 42 L CA -0.169 54.724 54.840 0.088 0.000 1.017 42 L CB -0.354 41.756 42.059 0.084 0.000 1.269 42 L HN -0.020 nan 8.230 nan 0.000 0.452 43 T N 0.931 115.533 114.554 0.080 0.000 2.905 43 T HA 0.158 4.508 4.350 -0.000 0.000 0.299 43 T C 1.277 176.027 174.700 0.084 0.000 1.024 43 T CA 1.181 63.328 62.100 0.078 0.000 1.151 43 T CB 0.747 69.652 68.868 0.061 0.000 0.987 43 T HN 0.713 nan 8.240 nan 0.000 0.535 44 G N 2.802 111.654 108.800 0.087 0.000 2.155 44 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 44 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 44 G C 0.109 175.067 174.900 0.096 0.000 0.983 44 G CA -0.085 45.064 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 -0.000 0.000 0.271 45 K C -0.086 176.614 176.600 0.166 0.000 0.995 45 K CA -0.622 55.750 56.287 0.141 0.000 0.890 45 K CB 0.938 33.536 32.500 0.163 0.000 1.073 45 K HN 0.242 nan 8.250 nan 0.000 0.454 46 N N 2.808 121.614 118.700 0.178 0.000 2.400 46 N HA 0.445 5.185 4.740 -0.000 0.000 0.288 46 N C -0.390 175.369 175.510 0.415 0.000 1.024 46 N CA -0.465 52.734 53.050 0.247 0.000 0.894 46 N CB 1.633 40.193 38.487 0.123 0.000 1.173 46 N HN 0.370 nan 8.380 nan 0.000 0.487 47 I N 1.158 121.980 120.570 0.421 0.000 2.436 47 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 47 I C 0.084 176.233 176.117 0.054 0.000 1.010 47 I CA -0.891 60.596 61.300 0.312 0.000 1.098 47 I CB 1.841 40.035 38.000 0.323 0.000 1.266 47 I HN 0.411 nan 8.210 nan 0.000 0.434 48 A N 7.437 129.992 122.820 -0.441 0.000 2.316 48 A HA 0.797 5.117 4.320 -0.000 0.000 0.284 48 A C -0.528 176.912 177.584 -0.239 0.000 1.115 48 A CA -0.329 51.314 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 3.650 124.815 121.223 -0.096 0.000 2.401 49 L HA 0.345 4.685 4.340 -0.000 0.000 0.263 49 L C -0.830 176.076 176.870 0.060 0.000 1.004 49 L CA -0.115 54.741 54.840 0.027 0.000 0.881 49 L CB 0.841 43.083 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 -0.000 0.000 0.289 50 I C -0.565 175.374 176.117 -0.297 0.000 1.083 50 I CA 0.304 61.543 61.300 -0.102 0.000 1.372 50 I CB 0.329 38.337 38.000 0.013 0.000 1.408 50 I HN 0.341 nan 8.210 nan 0.000 0.516 51 F N 5.417 125.276 119.950 -0.151 0.000 2.427 51 F HA 0.302 4.829 4.527 -0.000 0.000 0.348 51 F C 1.181 176.901 175.800 -0.133 0.000 1.125 51 F CA -0.380 57.541 58.000 -0.131 0.000 0.989 51 F CB 1.359 40.404 39.000 0.076 0.000 1.165 51 F HN 0.481 nan 8.300 nan 0.000 0.442 52 E N 1.935 122.064 120.200 -0.119 0.000 2.431 52 E HA 0.086 4.436 4.350 -0.000 0.000 0.200 52 E C 0.085 176.685 176.600 0.000 0.000 0.995 52 E CA 0.337 56.743 56.400 0.010 0.000 0.915 52 E CB 0.639 30.395 29.700 0.094 0.000 0.930 52 E HN 0.507 nan 8.360 nan 0.000 0.496 53 K N 0.982 121.323 120.400 -0.097 0.000 2.238 53 K HA 0.210 4.530 4.320 -0.000 0.000 0.239 53 K C -0.471 176.182 176.600 0.088 0.000 0.987 53 K CA -0.852 55.388 56.287 -0.078 0.000 0.857 53 K CB 1.324 33.681 32.500 -0.237 0.000 1.154 53 K HN -0.135 nan 8.250 nan 0.000 0.439 54 D N 0.548 120.991 120.400 0.071 0.000 2.363 54 D HA 0.107 4.747 4.640 -0.000 0.000 0.240 54 D C -0.315 176.040 176.300 0.092 0.000 1.236 54 D CA 0.522 54.572 54.000 0.083 0.000 0.927 54 D CB 1.275 42.108 40.800 0.055 0.000 1.150 54 D HN 0.281 nan 8.370 nan 0.000 0.458 55 S N -1.364 114.349 115.700 0.021 0.000 2.579 55 S HA 0.277 4.747 4.470 -0.000 0.000 0.290 55 S C -0.037 174.515 174.600 -0.081 0.000 1.123 55 S CA -0.573 57.634 58.200 0.011 0.000 0.894 55 S CB 1.297 64.561 63.200 0.107 0.000 1.095 55 S HN 0.338 nan 8.310 nan 0.000 0.450 56 T N 3.999 118.534 114.554 -0.030 0.000 3.234 56 T HA 0.199 4.549 4.350 -0.000 0.000 0.235 56 T C 1.803 176.486 174.700 -0.028 0.000 0.971 56 T CA 0.221 62.290 62.100 -0.052 0.000 1.292 56 T CB -0.302 68.557 68.868 -0.016 0.000 0.994 56 T HN 0.570 nan 8.240 nan 0.000 0.412 57 R N 1.145 121.659 120.500 0.024 0.000 2.103 57 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 57 R C 2.708 179.049 176.300 0.068 0.000 1.132 57 R CA 2.160 58.283 56.100 0.039 0.000 0.925 57 R CB -1.034 29.302 30.300 0.061 0.000 0.842 57 R HN 0.285 nan 8.270 nan 0.000 0.430 58 T N 0.746 115.394 114.554 0.157 0.000 2.665 58 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 58 T C 1.756 176.682 174.700 0.377 0.000 1.035 58 T CA 1.968 64.247 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 0.876 121.472 120.500 0.160 0.000 2.070 59 R HA -0.041 4.299 4.340 -0.000 0.000 0.233 59 R C 2.502 178.787 176.300 -0.024 0.000 1.137 59 R CA 2.004 58.056 56.100 -0.080 0.000 0.945 59 R CB -1.305 28.597 30.300 -0.664 0.000 0.845 59 R HN 0.392 nan 8.270 nan 0.000 0.430 60 C N 0.346 119.601 119.300 -0.075 0.000 2.413 60 C HA -0.054 4.406 4.460 -0.000 0.000 0.276 60 C C 2.859 177.814 174.990 -0.058 0.000 1.248 60 C CA 1.346 60.322 59.018 -0.070 0.000 1.742 60 C CB -1.069 26.634 27.740 -0.062 0.000 2.017 60 C HN 0.657 nan 8.230 nan 0.000 0.481 61 S N 0.349 116.019 115.700 -0.049 0.000 2.359 61 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 61 S C 1.486 175.965 174.600 -0.202 0.000 1.035 61 S CA 1.661 59.775 58.200 -0.144 0.000 1.018 61 S CB -0.496 62.606 63.200 -0.163 0.000 0.876 61 S HN 0.571 nan 8.310 nan 0.000 0.448 62 F N 1.895 121.797 119.950 -0.080 0.000 2.171 62 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 62 F C 2.513 178.201 175.800 -0.188 0.000 1.090 62 F CA 1.050 58.993 58.000 -0.094 0.000 1.293 62 F CB -0.268 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 -0.522 119.644 120.200 -0.057 0.000 2.015 63 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 63 E C 2.442 178.703 176.600 -0.564 0.000 0.991 63 E CA 1.520 57.693 56.400 -0.378 0.000 0.802 63 E CB -0.884 28.667 29.700 -0.248 0.000 0.759 63 E HN 0.295 nan 8.360 nan 0.000 0.447 64 V N 1.358 121.138 119.914 -0.223 0.000 2.358 64 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 64 V C 2.236 178.263 176.094 -0.111 0.000 1.047 64 V CA 2.098 64.354 62.300 -0.073 0.000 1.035 64 V CB -0.383 31.424 31.823 -0.027 0.000 0.658 64 V HN 0.280 nan 8.190 nan 0.000 0.452 65 A N -0.033 122.677 122.820 -0.183 0.000 1.940 65 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 65 A C 2.436 179.938 177.584 -0.137 0.000 1.176 65 A CA 2.341 54.268 52.037 -0.184 0.000 0.631 65 A CB -1.020 17.802 19.000 -0.296 0.000 0.814 65 A HN 0.907 nan 8.150 nan 0.000 0.446 66 A N -1.338 121.382 122.820 -0.167 0.000 1.898 66 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 66 A C 2.059 179.647 177.584 0.007 0.000 1.181 66 A CA 1.457 53.437 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 0.526 nan 8.150 nan 0.000 0.442 67 Y N 1.025 121.343 120.300 0.029 0.000 2.274 67 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 67 Y C 2.123 178.031 175.900 0.013 0.000 1.145 67 Y CA 0.863 58.978 58.100 0.026 0.000 1.203 67 Y CB -0.724 37.747 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 -0.000 0.000 0.198 68 D C 1.757 178.092 176.300 0.058 0.000 0.982 68 D CA 1.081 55.127 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 -0.383 119.445 119.800 0.045 0.000 2.466 69 Q HA 0.206 4.546 4.340 -0.000 0.000 0.210 69 Q C 0.872 176.912 176.000 0.067 0.000 0.961 69 Q CA 0.558 56.384 55.803 0.038 0.000 0.953 69 Q CB -0.124 28.619 28.738 0.010 0.000 1.011 69 Q HN 0.321 nan 8.270 nan 0.000 0.516 70 G N -1.394 107.463 108.800 0.095 0.000 2.143 70 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 70 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 70 G C 0.139 175.115 174.900 0.128 0.000 0.991 70 G CA 0.198 45.360 45.100 0.104 0.000 0.689 70 G HN 0.632 nan 8.290 nan 0.000 0.522 71 A N -0.840 122.069 122.820 0.148 0.000 2.282 71 A HA 0.950 5.270 4.320 -0.000 0.000 0.319 71 A C 0.421 178.143 177.584 0.230 0.000 1.121 71 A CA -0.300 51.835 52.037 0.164 0.000 0.836 71 A CB 0.899 19.985 19.000 0.144 0.000 1.146 71 A HN 0.434 nan 8.150 nan 0.000 0.494 72 R N -0.861 119.777 120.500 0.229 0.000 2.828 72 R HA 0.728 5.068 4.340 -0.000 0.000 0.264 72 R C -1.043 175.414 176.300 0.262 0.000 1.022 72 R CA -0.446 55.830 56.100 0.293 0.000 1.021 72 R CB 1.810 32.254 30.300 0.240 0.000 1.163 72 R HN 0.444 nan 8.270 nan 0.000 0.494 73 V N 0.252 120.337 119.914 0.285 0.000 2.823 73 V HA 0.547 4.667 4.120 -0.000 0.000 0.312 73 V C -0.836 175.409 176.094 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 3.700 118.385 114.554 0.218 0.000 2.864 74 T HA 0.341 4.691 4.350 -0.000 0.000 0.299 74 T C -1.222 173.582 174.700 0.173 0.000 1.011 74 T CA -0.179 62.044 62.100 0.205 0.000 0.975 74 T CB 0.496 69.510 68.868 0.243 0.000 0.962 74 T HN 0.512 nan 8.240 nan 0.000 0.448 75 Y N 5.614 125.959 120.300 0.075 0.000 2.425 75 Y HA 0.441 4.991 4.550 -0.000 0.000 0.347 75 Y C -0.839 175.102 175.900 0.068 0.000 0.976 75 Y CA -1.619 56.522 58.100 0.068 0.000 1.190 75 Y CB 0.320 38.800 38.460 0.034 0.000 1.136 75 Y HN 0.348 nan 8.280 nan 0.000 0.517 76 L N 7.954 128.995 121.223 -0.304 0.000 2.352 76 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 76 L C 1.012 177.577 176.870 -0.509 0.000 1.109 76 L CA -0.294 54.351 54.840 -0.325 0.000 0.952 76 L CB -0.218 41.756 42.059 -0.141 0.000 1.314 76 L HN 0.887 nan 8.230 nan 0.000 0.427 77 G N 3.918 112.176 108.800 -0.905 0.000 2.683 77 G HA2 0.305 4.265 3.960 -0.000 0.000 0.260 77 G HA3 0.305 4.265 3.960 -0.000 0.000 0.260 77 G C -2.239 172.562 174.900 -0.166 0.000 1.238 77 G CA -0.684 44.013 45.100 -0.671 0.000 0.934 77 G HN 0.436 nan 8.290 nan 0.000 0.534 78 P HA 0.119 nan 4.420 nan 0.000 0.264 78 P C -0.345 176.974 177.300 0.033 0.000 1.229 78 P CA 0.303 63.433 63.100 0.050 0.000 0.780 78 P CB 0.363 32.122 31.700 0.097 0.000 0.808 79 S N 2.585 118.303 115.700 0.030 0.000 3.459 79 S HA -0.045 4.425 4.470 -0.000 0.000 0.622 79 S C 0.989 175.593 174.600 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 0.269 4.229 3.960 -0.000 0.000 0.174 80 G HA3 0.269 4.229 3.960 -0.000 0.000 0.174 80 G C -0.005 174.890 174.900 -0.008 0.000 0.947 80 G CA 0.483 45.576 45.100 -0.011 0.000 0.940 80 G HN 0.834 nan 8.290 nan 0.000 0.410 81 S N 0.450 116.141 115.700 -0.015 0.000 2.718 81 S HA 0.441 4.911 4.470 -0.000 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 1.278 64.467 63.200 -0.018 0.000 1.192 81 S HN 0.130 nan 8.310 nan 0.000 0.535 82 Q N -0.045 119.751 119.800 -0.007 0.000 2.389 82 Q HA 0.073 4.413 4.340 -0.000 0.000 0.204 82 Q C 1.769 177.753 176.000 -0.027 0.000 0.944 82 Q CA 0.305 56.099 55.803 -0.016 0.000 0.908 82 Q CB -0.513 28.209 28.738 -0.026 0.000 1.002 82 Q HN 0.612 nan 8.270 nan 0.000 0.493 83 I N 1.291 121.852 120.570 -0.016 0.000 2.567 83 I HA -0.115 4.055 4.170 -0.000 0.000 0.257 83 I C 1.912 178.078 176.117 0.082 0.000 1.184 83 I CA 1.203 62.500 61.300 -0.005 0.000 1.451 83 I CB -0.662 37.347 38.000 0.016 0.000 1.089 83 I HN 0.127 nan 8.210 nan 0.000 0.441 84 G N -0.224 108.630 108.800 0.091 0.000 2.547 84 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.221 84 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.221 84 G C 0.271 175.326 174.900 0.259 0.000 1.140 84 G CA 1.367 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 -0.000 0.000 0.881 85 H C -0.002 175.319 175.328 -0.011 0.000 1.981 85 H CA 0.573 56.617 56.048 -0.008 0.000 1.408 85 H CB -0.512 29.241 29.762 -0.015 0.000 4.658 85 H HN 0.361 nan 8.280 nan 0.000 0.682 86 K N 2.477 122.853 120.400 -0.040 0.000 2.343 86 K HA 0.046 4.366 4.320 -0.000 0.000 0.168 86 K C -0.660 175.878 176.600 -0.103 0.000 1.857 86 K CA 0.234 56.497 56.287 -0.041 0.000 1.014 86 K CB 1.054 33.543 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 0.310 4.660 4.350 -0.000 0.000 0.278 87 E C -1.377 175.024 176.600 -0.332 0.000 0.910 87 E CA -0.598 55.677 56.400 -0.208 0.000 0.757 87 E CB 2.092 31.705 29.700 -0.145 0.000 1.218 87 E HN 0.069 nan 8.360 nan 0.000 0.435 88 S N 3.555 119.114 115.700 -0.235 0.000 2.558 88 S HA 0.000 4.470 4.470 -0.000 0.000 0.288 88 S C 1.733 176.203 174.600 -0.216 0.000 1.318 88 S CA -0.418 57.648 58.200 -0.224 0.000 1.056 88 S CB 0.287 63.383 63.200 -0.174 0.000 0.853 88 S HN 0.514 nan 8.310 nan 0.000 0.505 89 I N 2.187 122.650 120.570 -0.177 0.000 2.361 89 I HA -0.126 4.044 4.170 -0.000 0.000 0.251 89 I C 1.978 178.005 176.117 -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 0.657 nan 8.210 nan 0.000 0.424 90 K N 1.345 121.623 120.400 -0.204 0.000 2.063 90 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 90 K C 1.691 178.127 176.600 -0.274 0.000 1.048 90 K CA 2.107 58.184 56.287 -0.350 0.000 0.928 90 K CB 0.009 32.207 32.500 -0.505 0.000 0.713 90 K HN 0.290 nan 8.250 nan 0.000 0.442 91 D N -0.182 120.095 120.400 -0.204 0.000 2.117 91 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 91 D C 1.838 178.079 176.300 -0.097 0.000 0.982 91 D CA 1.336 55.251 54.000 -0.142 0.000 0.828 91 D CB -0.544 40.182 40.800 -0.122 0.000 0.967 91 D HN 0.224 nan 8.370 nan 0.000 0.464 92 T N 0.903 115.396 114.554 -0.102 0.000 2.720 92 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 92 T C 1.983 176.656 174.700 -0.045 0.000 1.037 92 T CA 1.644 63.703 62.100 -0.069 0.000 1.144 92 T CB -0.312 68.509 68.868 -0.078 0.000 0.864 92 T HN 0.207 nan 8.240 nan 0.000 0.444 93 A N 1.883 124.669 122.820 -0.056 0.000 1.845 93 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 93 A C 2.343 179.932 177.584 0.008 0.000 1.195 93 A CA 1.561 53.582 52.037 -0.026 0.000 0.616 93 A CB -0.595 18.406 19.000 0.001 0.000 0.832 93 A HN 0.426 nan 8.150 nan 0.000 0.443 94 R N -0.753 119.751 120.500 0.006 0.000 2.159 94 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 94 R C 1.943 178.256 176.300 0.022 0.000 1.131 94 R CA 1.284 57.399 56.100 0.025 0.000 0.982 94 R CB -0.487 29.814 30.300 0.003 0.000 0.868 94 R HN 0.430 nan 8.270 nan 0.000 0.453 95 V N 1.114 121.035 119.914 0.012 0.000 2.273 95 V HA -0.175 3.945 4.120 -0.000 0.000 0.242 95 V C 2.247 178.382 176.094 0.069 0.000 1.035 95 V CA 1.460 63.777 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 -0.000 0.000 0.211 96 L C 2.580 179.567 176.870 0.196 0.000 1.089 96 L CA 1.671 56.620 54.840 0.181 0.000 0.757 96 L CB -1.162 40.943 42.059 0.077 0.000 0.899 96 L HN 0.508 nan 8.230 nan 0.000 0.434 97 G N -0.320 108.537 108.800 0.096 0.000 2.448 97 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 97 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 97 G C 1.692 176.635 174.900 0.071 0.000 1.127 97 G CA 0.172 45.318 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 0.214 4.554 4.340 -0.000 0.000 0.218 98 R C 2.226 178.529 176.300 0.005 0.000 1.074 98 R CA 0.619 56.739 56.100 0.034 0.000 0.991 98 R CB -0.314 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 -0.000 0.000 0.258 99 M C -0.022 176.093 176.300 -0.307 0.000 1.279 99 M CA 0.588 55.781 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 0.560 120.871 120.300 0.018 0.000 2.458 100 Y HA 0.156 4.706 4.550 -0.000 0.000 0.322 100 Y C 1.020 176.928 175.900 0.013 0.000 1.259 100 Y CA -0.691 57.422 58.100 0.023 0.000 1.302 100 Y CB 0.549 39.016 38.460 0.011 0.000 1.314 100 Y HN 0.003 nan 8.280 nan 0.000 0.509 101 D N -0.101 120.424 120.400 0.208 0.000 2.366 101 D HA 0.210 4.850 4.640 -0.000 0.000 0.205 101 D C 0.381 176.706 176.300 0.042 0.000 1.022 101 D CA 0.605 54.678 54.000 0.121 0.000 0.868 101 D CB 0.838 41.729 40.800 0.151 0.000 0.953 101 D HN 0.675 nan 8.370 nan 0.000 0.514 102 G N 0.290 109.107 108.800 0.029 0.000 2.673 102 G HA2 0.579 4.539 3.960 -0.000 0.000 0.292 102 G HA3 0.579 4.539 3.960 -0.000 0.000 0.292 102 G C -1.611 173.087 174.900 -0.337 0.000 1.450 102 G CA -0.601 44.325 45.100 -0.289 0.000 0.837 102 G HN -0.015 nan 8.290 nan 0.000 0.505 103 I N 0.820 120.996 120.570 -0.657 0.000 2.569 103 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 103 I C -0.437 175.450 176.117 -0.383 0.000 1.088 103 I CA -0.789 60.269 61.300 -0.404 0.000 1.047 103 I CB 2.473 40.296 38.000 -0.296 0.000 1.237 103 I HN 0.358 nan 8.210 nan 0.000 0.421 104 Q N 4.991 124.676 119.800 -0.191 0.000 2.235 104 Q HA 0.378 4.718 4.340 -0.000 0.000 0.256 104 Q C -2.046 173.836 176.000 -0.196 0.000 0.951 104 Q CA -0.545 55.143 55.803 -0.192 0.000 0.890 104 Q CB 2.560 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 2.373 122.497 120.300 -0.293 0.000 2.354 105 Y HA 0.444 4.994 4.550 -0.000 0.000 0.330 105 Y C -1.334 174.362 175.900 -0.340 0.000 1.011 105 Y CA -0.833 57.085 58.100 -0.304 0.000 1.099 105 Y CB 1.388 39.742 38.460 -0.177 0.000 1.179 105 Y HN 0.658 nan 8.280 nan 0.000 0.442 106 R N 3.967 123.712 120.500 -1.259 0.000 2.445 106 R HA 0.840 5.180 4.340 -0.000 0.000 0.308 106 R C -0.526 175.056 176.300 -1.196 0.000 0.961 106 R CA 0.095 55.609 56.100 -0.976 0.000 0.862 106 R CB 1.357 31.131 30.300 -0.877 0.000 1.144 106 R HN 0.949 nan 8.270 nan 0.000 0.447 107 G N 2.001 110.359 108.800 -0.738 0.000 2.450 107 G HA2 0.146 4.106 3.960 -0.000 0.000 0.273 107 G HA3 0.146 4.106 3.960 -0.000 0.000 0.273 107 G C -1.837 172.938 174.900 -0.208 0.000 1.221 107 G CA -0.627 44.200 45.100 -0.454 0.000 0.900 107 G HN 0.354 nan 8.290 nan 0.000 0.483 108 Y N 1.425 121.792 120.300 0.112 0.000 2.593 108 Y HA 0.559 5.109 4.550 -0.000 0.000 0.331 108 Y C 0.800 176.747 175.900 0.079 0.000 0.986 108 Y CA -0.032 58.107 58.100 0.066 0.000 1.262 108 Y CB 1.156 39.635 38.460 0.031 0.000 1.098 108 Y HN 1.492 nan 8.280 nan 0.000 0.506 109 G N 2.514 111.420 108.800 0.176 0.000 3.190 109 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 109 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 109 G C 0.273 175.241 174.900 0.113 0.000 1.033 109 G CA -0.849 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 1.023 120.879 119.800 0.093 0.000 2.234 110 Q HA -0.134 4.206 4.340 -0.000 0.000 0.206 110 Q C 2.474 178.497 176.000 0.040 0.000 0.980 110 Q CA 2.360 58.224 55.803 0.100 0.000 0.869 110 Q CB 0.045 28.875 28.738 0.154 0.000 0.912 110 Q HN 0.937 nan 8.270 nan 0.000 0.436 111 E N 0.540 120.755 120.200 0.026 0.000 2.070 111 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 111 E C 2.010 178.584 176.600 -0.043 0.000 1.004 111 E CA 1.257 57.655 56.400 -0.002 0.000 0.805 111 E CB -0.268 29.434 29.700 0.004 0.000 0.744 111 E HN 0.237 nan 8.360 nan 0.000 0.451 112 I N 0.881 121.415 120.570 -0.060 0.000 2.091 112 I HA -0.231 3.939 4.170 -0.000 0.000 0.239 112 I C 2.487 178.408 176.117 -0.327 0.000 1.061 112 I CA 1.151 62.344 61.300 -0.177 0.000 1.317 112 I CB -1.286 36.603 38.000 -0.185 0.000 1.031 112 I HN 0.103 nan 8.210 nan 0.000 0.401 113 V N 0.826 120.543 119.914 -0.329 0.000 2.626 113 V HA -0.222 3.898 4.120 -0.000 0.000 0.252 113 V C 2.415 178.382 176.094 -0.213 0.000 1.067 113 V CA 1.693 63.797 62.300 -0.327 0.000 1.081 113 V CB -0.342 31.438 31.823 -0.072 0.000 0.686 113 V HN 0.425 nan 8.190 nan 0.000 0.468 114 E N -0.686 119.431 120.200 -0.139 0.000 2.072 114 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 114 E C 2.214 178.740 176.600 -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 29.416 29.700 -0.072 0.000 0.755 114 E HN 0.564 nan 8.360 nan 0.000 0.453 115 T N 1.638 116.146 114.554 -0.077 0.000 2.788 115 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 115 T C 1.817 176.534 174.700 0.029 0.000 1.044 115 T CA 0.667 62.781 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 1.229 122.381 121.223 -0.119 0.000 2.083 116 L HA 0.065 4.404 4.340 -0.000 0.000 0.209 116 L C 2.505 179.275 176.870 -0.166 0.000 1.083 116 L CA 1.695 56.444 54.840 -0.151 0.000 0.752 116 L CB -0.775 41.109 42.059 -0.290 0.000 0.899 116 L HN 0.220 nan 8.230 nan 0.000 0.433 117 A N -1.267 121.386 122.820 -0.278 0.000 1.968 117 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 117 A C 2.136 179.546 177.584 -0.291 0.000 1.169 117 A CA 1.272 53.017 52.037 -0.488 0.000 0.638 117 A CB -0.445 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 -1.273 118.791 120.200 -0.226 0.000 2.051 118 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 118 E C 1.536 177.922 176.600 -0.356 0.000 0.991 118 E CA 1.571 57.782 56.400 -0.315 0.000 0.799 118 E CB -0.250 29.122 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 2.127 178.003 175.900 -0.040 0.000 1.117 119 Y CA 0.502 58.574 58.100 -0.048 0.000 1.262 119 Y CB -0.045 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 -0.000 0.000 0.218 120 A C 1.510 179.115 177.584 0.035 0.000 1.169 120 A CA 1.007 53.063 52.037 0.031 0.000 0.635 120 A CB -0.279 18.701 19.000 -0.033 0.000 0.810 120 A HN 0.391 nan 8.150 nan 0.000 0.445 121 R N -2.076 118.450 120.500 0.043 0.000 3.953 121 R HA -0.163 4.177 4.340 -0.000 0.000 0.340 121 R C -0.297 176.019 176.300 0.027 0.000 1.195 121 R CA 1.032 57.163 56.100 0.050 0.000 0.929 121 R CB -2.576 27.758 30.300 0.055 0.000 1.402 121 R HN 0.960 nan 8.270 nan 0.000 0.540 122 V N -4.201 115.695 119.914 -0.030 0.000 3.078 122 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 122 V C -2.587 173.376 176.094 -0.218 0.000 1.138 122 V CA -2.632 59.561 62.300 -0.177 0.000 1.007 122 V CB 2.260 34.004 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 -0.749 176.204 177.300 -0.578 0.000 1.193 123 P CA 0.296 63.185 63.100 -0.352 0.000 0.763 123 P CB 0.613 32.135 31.700 -0.296 0.000 0.810 124 V N 5.002 124.806 119.914 -0.183 0.000 2.448 124 V HA 0.401 4.521 4.120 -0.000 0.000 0.295 124 V C -0.443 175.497 176.094 -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 -0.337 0.000 0.988 124 V HN 0.544 nan 8.190 nan 0.000 0.431 125 W N 2.334 123.729 121.300 0.158 0.000 2.573 125 W HA 0.428 5.088 4.660 -0.000 0.000 0.326 125 W C 0.054 176.689 176.519 0.193 0.000 1.049 125 W CA -1.363 56.135 57.345 0.254 0.000 1.220 125 W CB 1.240 30.875 29.460 0.291 0.000 1.373 125 W HN 0.530 nan 8.180 nan 0.000 0.507 126 N N 0.994 119.980 118.700 0.476 0.000 2.415 126 N HA 0.199 4.939 4.740 -0.000 0.000 0.246 126 N C 1.093 176.803 175.510 0.334 0.000 1.078 126 N CA 0.090 53.339 53.050 0.331 0.000 0.942 126 N CB 1.044 39.701 38.487 0.283 0.000 1.140 126 N HN 0.578 nan 8.380 nan 0.000 0.501 127 G N 2.621 111.519 108.800 0.163 0.000 2.598 127 G HA2 0.148 4.108 3.960 -0.000 0.000 0.215 127 G HA3 0.148 4.108 3.960 -0.000 0.000 0.215 127 G C 0.278 175.254 174.900 0.127 0.000 1.131 127 G CA 0.310 45.486 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 -0.000 0.000 0.233 128 L C -1.025 175.790 176.870 -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 0.098 nan 8.230 nan 0.000 0.183 129 T N 1.640 116.187 114.554 -0.013 0.000 2.858 129 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 129 T C 0.630 175.302 174.700 -0.048 0.000 1.052 129 T CA -0.135 61.977 62.100 0.020 0.000 1.009 129 T CB 1.513 70.467 68.868 0.144 0.000 1.241 129 T HN 0.738 nan 8.240 nan 0.000 0.542 130 N N 0.576 119.258 118.700 -0.030 0.000 2.244 130 N HA -0.039 4.701 4.740 -0.000 0.000 0.183 130 N C 1.317 176.745 175.510 -0.137 0.000 1.016 130 N CA 1.298 54.309 53.050 -0.065 0.000 0.866 130 N CB -0.008 38.473 38.487 -0.010 0.000 0.980 130 N HN 0.537 nan 8.380 nan 0.000 0.430 131 E N -1.123 118.959 120.200 -0.197 0.000 2.162 131 E HA 0.206 4.556 4.350 -0.000 0.000 0.193 131 E C -0.122 176.004 176.600 -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 -1.171 118.785 119.950 0.011 0.000 2.639 132 F HA 0.510 5.037 4.527 -0.000 0.000 0.339 132 F C 0.094 175.960 175.800 0.110 0.000 1.071 132 F CA -0.943 57.076 58.000 0.031 0.000 0.994 132 F CB 1.409 40.417 39.000 0.014 0.000 1.341 132 F HN -0.116 nan 8.300 nan 0.000 0.498 133 H N 1.417 120.620 119.070 0.222 0.000 3.225 133 H HA 0.249 4.805 4.556 -0.000 0.000 0.205 133 H C -2.408 173.009 175.328 0.148 0.000 1.314 133 H CA -2.183 53.950 56.048 0.141 0.000 1.336 133 H CB 0.548 30.352 29.762 0.070 0.000 2.276 133 H HN 0.159 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 1.138 64.310 63.100 0.120 0.000 0.832 134 P CB 0.422 32.058 31.700 -0.107 0.000 0.787 135 T N -0.523 114.217 114.554 0.310 0.000 2.759 135 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 135 T C 2.042 176.693 174.700 -0.082 0.000 1.042 135 T CA 1.908 64.103 62.100 0.159 0.000 1.140 135 T CB -0.538 68.459 68.868 0.215 0.000 0.864 135 T HN 0.081 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 -0.037 4.303 4.340 -0.000 0.000 0.204 136 Q C 2.140 178.042 176.000 -0.163 0.000 0.986 136 Q CA 1.495 57.082 55.803 -0.359 0.000 0.843 136 Q CB -0.684 27.629 28.738 -0.708 0.000 0.904 136 Q HN 0.352 nan 8.270 nan 0.000 0.420 137 L N 0.154 121.294 121.223 -0.137 0.000 2.127 137 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 137 L C 2.307 179.126 176.870 -0.084 0.000 1.089 137 L CA 1.411 56.195 54.840 -0.094 0.000 0.757 137 L CB -1.182 40.821 42.059 -0.093 0.000 0.899 137 L HN 0.401 nan 8.230 nan 0.000 0.434 138 L N -0.584 120.606 121.223 -0.056 0.000 1.989 138 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 138 L C 2.795 179.614 176.870 -0.084 0.000 1.071 138 L CA 1.483 56.281 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 -0.090 122.676 122.820 -0.091 0.000 1.883 139 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 139 A C 1.921 179.464 177.584 -0.068 0.000 1.186 139 A CA 2.081 54.072 52.037 -0.076 0.000 0.624 139 A CB -0.644 18.307 19.000 -0.082 0.000 0.822 139 A HN 0.432 nan 8.150 nan 0.000 0.444 140 D N -0.306 120.052 120.400 -0.070 0.000 2.149 140 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 140 D C 1.807 178.046 176.300 -0.102 0.000 0.990 140 D CA 1.028 54.981 54.000 -0.079 0.000 0.839 140 D CB -0.373 40.442 40.800 0.025 0.000 0.948 140 D HN 0.274 nan 8.370 nan 0.000 0.460 141 L N 0.552 121.715 121.223 -0.099 0.000 2.017 141 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 141 L C 2.383 179.315 176.870 0.104 0.000 1.073 141 L CA 1.044 55.823 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 0.050 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 -0.000 0.000 0.208 142 L C 2.340 179.248 176.870 0.063 0.000 1.077 142 L CA 2.096 56.987 54.840 0.084 0.000 0.747 142 L CB -0.916 41.157 42.059 0.024 0.000 0.896 142 L HN 0.281 nan 8.230 nan 0.000 0.432 143 T N -0.533 114.024 114.554 0.004 0.000 2.788 143 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 143 T C 1.914 176.611 174.700 -0.006 0.000 1.044 143 T CA 1.942 64.042 62.100 -0.001 0.000 1.139 143 T CB -0.237 68.566 68.868 -0.110 0.000 0.867 143 T HN 0.316 nan 8.240 nan 0.000 0.454 144 M N 0.723 120.251 119.600 -0.119 0.000 2.175 144 M HA -0.110 4.369 4.480 -0.000 0.000 0.264 144 M C 2.612 178.996 176.300 0.140 0.000 1.063 144 M CA 1.400 56.568 55.300 -0.220 0.000 1.119 144 M CB -0.344 32.061 32.600 -0.325 0.000 1.377 144 M HN 0.265 nan 8.290 nan 0.000 0.415 145 Q N 0.590 120.484 119.800 0.156 0.000 2.123 145 Q HA -0.169 4.171 4.340 -0.000 0.000 0.199 145 Q C 1.489 177.526 176.000 0.063 0.000 0.966 145 Q CA 1.284 57.120 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 -0.000 0.000 0.194 146 E C 1.503 178.130 176.600 0.045 0.000 0.996 146 E CA 0.547 56.988 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 -0.807 118.320 119.070 0.096 0.000 2.575 147 H HA 0.206 4.762 4.556 -0.000 0.000 0.267 147 H C 0.310 175.719 175.328 0.134 0.000 0.966 147 H CA 0.364 56.493 56.048 0.134 0.000 1.165 147 H CB 0.799 30.696 29.762 0.224 0.000 1.433 147 H HN 0.007 nan 8.280 nan 0.000 0.544 148 L N 2.469 123.823 121.223 0.217 0.000 2.488 148 L HA 0.300 4.640 4.340 -0.000 0.000 0.250 148 L C -2.629 174.262 176.870 0.035 0.000 1.280 148 L CA -1.719 53.192 54.840 0.118 0.000 0.929 148 L CB 1.881 44.036 42.059 0.159 0.000 1.200 148 L HN -0.090 nan 8.230 nan 0.000 0.495 149 P HA 0.214 nan 4.420 nan 0.000 0.274 149 P C 0.834 178.110 177.300 -0.040 0.000 1.237 149 P CA 0.257 63.337 63.100 -0.034 0.000 0.793 149 P CB 0.884 32.562 31.700 -0.037 0.000 0.977 150 G N 0.015 108.781 108.800 -0.056 0.000 2.168 150 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 150 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 150 G C -0.105 174.760 174.900 -0.058 0.000 0.997 150 G CA 0.040 45.109 45.100 -0.052 0.000 0.708 150 G HN 0.519 nan 8.290 nan 0.000 0.520 151 K N 0.202 120.552 120.400 -0.083 0.000 2.413 151 K HA 0.689 5.009 4.320 -0.000 0.000 0.257 151 K C 0.451 176.943 176.600 -0.179 0.000 0.946 151 K CA 0.027 56.262 56.287 -0.086 0.000 0.823 151 K CB 2.046 34.520 32.500 -0.043 0.000 1.109 151 K HN 0.480 nan 8.250 nan 0.000 0.427 152 A N 2.318 125.058 122.820 -0.134 0.000 2.366 152 A HA 0.253 4.573 4.320 -0.000 0.000 0.249 152 A C 0.692 178.185 177.584 -0.151 0.000 1.084 152 A CA -0.089 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 0.967 120.944 119.950 0.046 0.000 2.216 153 F HA -0.202 4.325 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 1.847 59.879 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 0.620 119.443 118.700 0.205 0.000 2.520 154 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 154 N C 0.912 176.480 175.510 0.097 0.000 1.068 154 N CA 1.049 54.178 53.050 0.131 0.000 0.911 154 N CB -0.487 38.056 38.487 0.094 0.000 0.961 154 N HN 0.440 nan 8.380 nan 0.000 0.446 155 E N -0.158 120.092 120.200 0.084 0.000 2.479 155 E HA 0.200 4.550 4.350 -0.000 0.000 0.193 155 E C 0.028 176.677 176.600 0.082 0.000 1.049 155 E CA 0.007 56.444 56.400 0.060 0.000 0.870 155 E CB 0.281 29.997 29.700 0.028 0.000 0.944 155 E HN 0.422 nan 8.360 nan 0.000 0.492 156 M N 0.490 120.173 119.600 0.137 0.000 2.404 156 M HA 0.243 4.723 4.480 -0.000 0.000 0.338 156 M C -0.428 175.979 176.300 0.178 0.000 1.150 156 M CA -0.188 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 3.618 118.267 114.554 0.158 0.000 2.772 157 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 157 T C -1.175 173.652 174.700 0.211 0.000 0.994 157 T CA -0.529 61.657 62.100 0.143 0.000 0.951 157 T CB 0.759 69.679 68.868 0.086 0.000 0.933 157 T HN 0.391 nan 8.240 nan 0.000 0.447 158 L N 5.716 127.072 121.223 0.220 0.000 2.313 158 L HA 0.721 5.061 4.340 -0.000 0.000 0.283 158 L C -0.920 176.074 176.870 0.206 0.000 1.013 158 L CA -0.547 54.454 54.840 0.269 0.000 0.816 158 L CB 1.284 43.485 42.059 0.238 0.000 1.236 158 L HN 0.391 nan 8.230 nan 0.000 0.419 159 V N 5.559 125.613 119.914 0.233 0.000 2.483 159 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 159 V C -1.172 175.082 176.094 0.267 0.000 1.035 159 V CA -0.543 61.882 62.300 0.208 0.000 0.896 159 V CB 1.463 33.392 31.823 0.177 0.000 0.986 159 V HN 0.693 nan 8.190 nan 0.000 0.447 160 Y N 4.512 124.872 120.300 0.100 0.000 2.447 160 Y HA 0.732 5.282 4.550 -0.000 0.000 0.325 160 Y C 0.247 176.218 175.900 0.119 0.000 0.976 160 Y CA -0.556 57.593 58.100 0.082 0.000 1.280 160 Y CB 0.823 39.254 38.460 -0.050 0.000 1.104 160 Y HN 0.784 nan 8.280 nan 0.000 0.486 161 A N 3.823 126.485 122.820 -0.264 0.000 2.249 161 A HA 0.860 5.180 4.320 -0.000 0.000 0.281 161 A C 0.848 178.193 177.584 -0.399 0.000 1.127 161 A CA 0.317 52.274 52.037 -0.134 0.000 0.833 161 A CB -0.435 18.633 19.000 0.115 0.000 1.140 161 A HN 1.804 nan 8.150 nan 0.000 0.502 162 G N -0.649 108.099 108.800 -0.087 0.000 2.587 162 G HA2 0.006 3.966 3.960 -0.000 0.000 0.212 162 G HA3 0.006 3.966 3.960 -0.000 0.000 0.212 162 G C -0.405 174.467 174.900 -0.047 0.000 1.327 162 G CA 0.247 45.339 45.100 -0.014 0.000 0.898 162 G HN 1.408 nan 8.290 nan 0.000 0.551 163 D N 1.110 121.570 120.400 0.100 0.000 2.357 163 D HA 0.537 5.177 4.640 -0.000 0.000 0.265 163 D C 1.332 177.783 176.300 0.252 0.000 1.334 163 D CA 1.061 55.123 54.000 0.105 0.000 0.984 163 D CB 0.387 41.253 40.800 0.110 0.000 1.077 163 D HN 1.118 nan 8.370 nan 0.000 0.514 164 A N 4.138 127.093 122.820 0.224 0.000 2.235 164 A HA -0.052 4.268 4.320 -0.000 0.000 0.208 164 A C 1.630 179.255 177.584 0.067 0.000 1.172 164 A CA 0.365 52.542 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 0.399 120.925 120.500 0.043 0.000 2.468 165 R HA 0.129 4.469 4.340 -0.000 0.000 0.280 165 R C 0.255 176.520 176.300 -0.057 0.000 0.963 165 R CA -0.054 56.037 56.100 -0.016 0.000 1.083 165 R CB -0.723 29.576 30.300 -0.002 0.000 1.200 165 R HN 0.452 nan 8.270 nan 0.000 0.541 166 N N 0.911 119.586 118.700 -0.042 0.000 2.366 166 N HA -0.077 4.663 4.740 -0.000 0.000 0.277 166 N C 0.542 175.975 175.510 -0.129 0.000 1.275 166 N CA -0.064 52.946 53.050 -0.066 0.000 0.964 166 N CB 0.142 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 -0.536 118.087 118.700 -0.129 0.000 2.205 167 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 167 N C 1.021 176.461 175.510 -0.116 0.000 1.015 167 N CA 1.166 54.121 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 0.893 120.427 119.600 -0.110 0.000 2.200 168 M HA 0.048 4.527 4.480 -0.000 0.000 0.265 168 M C 2.422 178.454 176.300 -0.446 0.000 1.066 168 M CA 0.990 56.167 55.300 -0.205 0.000 1.127 168 M CB -1.517 30.977 32.600 -0.177 0.000 1.379 168 M HN 0.302 nan 8.290 nan 0.000 0.420 169 G N 0.652 109.185 108.800 -0.444 0.000 2.433 169 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 169 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 169 G C 1.473 176.193 174.900 -0.299 0.000 1.186 169 G CA 0.665 45.465 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 -0.000 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 -0.337 0.000 1.008 170 N HN 0.200 nan 8.380 nan 0.000 0.424 171 S N 0.596 116.296 115.700 0.001 0.000 2.402 171 S HA 0.005 4.475 4.470 -0.000 0.000 0.229 171 S C 1.934 176.485 174.600 -0.082 0.000 1.021 171 S CA 0.662 58.895 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 4.410 4.480 -0.000 0.000 0.260 172 M C 1.978 178.194 176.300 -0.140 0.000 1.068 172 M CA 1.255 56.412 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 -0.000 0.000 0.212 173 L C 2.388 179.232 176.870 -0.043 0.000 1.073 173 L CA 1.844 56.646 54.840 -0.063 0.000 0.753 173 L CB -0.910 41.129 42.059 -0.034 0.000 0.890 173 L HN 0.384 nan 8.230 nan 0.000 0.432 174 E N -1.051 119.136 120.200 -0.023 0.000 2.077 174 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 174 E C 2.225 178.787 176.600 -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 -0.174 4.146 4.320 -0.000 0.000 0.217 175 A C 2.442 179.957 177.584 -0.115 0.000 1.191 175 A CA 1.966 53.931 52.037 -0.120 0.000 0.623 175 A CB -0.771 18.138 19.000 -0.152 0.000 0.826 175 A HN 0.303 nan 8.150 nan 0.000 0.444 176 A N -0.241 122.526 122.820 -0.088 0.000 1.902 176 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 176 A C 2.490 180.052 177.584 -0.038 0.000 1.181 176 A CA 2.150 54.153 52.037 -0.057 0.000 0.623 176 A CB -1.075 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 -1.331 121.466 122.820 -0.039 0.000 2.024 177 A HA -0.003 4.317 4.320 -0.000 0.000 0.220 177 A C 1.860 179.433 177.584 -0.019 0.000 1.164 177 A CA 1.727 53.748 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 -1.132 120.074 121.223 -0.030 0.000 2.590 178 L HA 0.088 4.428 4.340 -0.000 0.000 0.227 178 L C 2.130 178.992 176.870 -0.014 0.000 1.099 178 L CA 1.868 56.698 54.840 -0.016 0.000 0.872 178 L CB 0.284 42.332 42.059 -0.019 0.000 1.088 178 L HN 0.564 nan 8.230 nan 0.000 0.479 179 T N -6.295 108.240 114.554 -0.033 0.000 2.975 179 T HA 0.341 4.691 4.350 -0.000 0.000 0.261 179 T C 1.383 176.133 174.700 0.083 0.000 0.984 179 T CA 0.368 62.469 62.100 0.001 0.000 0.911 179 T CB 0.551 69.306 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 3.737 3.960 -0.000 0.000 0.251 180 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.251 180 G C -0.028 174.922 174.900 0.082 0.000 1.008 180 G CA 0.188 45.325 45.100 0.062 0.000 0.724 180 G HN 0.658 nan 8.290 nan 0.000 0.514 181 L N 0.267 121.536 121.223 0.077 0.000 2.483 181 L HA 0.243 4.583 4.340 -0.000 0.000 0.276 181 L C 0.906 177.819 176.870 0.071 0.000 1.213 181 L CA -0.031 54.868 54.840 0.099 0.000 0.843 181 L CB 0.449 42.550 42.059 0.071 0.000 1.107 181 L HN 0.202 nan 8.230 nan 0.000 0.487 182 D N 3.440 123.892 120.400 0.086 0.000 2.517 182 D HA 0.154 4.794 4.640 -0.000 0.000 0.220 182 D C -0.250 176.087 176.300 0.063 0.000 1.158 182 D CA -0.092 53.946 54.000 0.063 0.000 0.992 182 D CB 0.062 40.903 40.800 0.067 0.000 1.058 182 D HN 0.246 nan 8.370 nan 0.000 0.516 183 L N 3.445 124.690 121.223 0.037 0.000 2.416 183 L HA 0.285 4.625 4.340 -0.000 0.000 0.272 183 L C 0.503 177.387 176.870 0.024 0.000 1.161 183 L CA 0.061 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 0.277 nan 8.230 nan 0.000 0.464 184 R N 4.536 125.066 120.500 0.051 0.000 2.502 184 R HA 0.384 4.724 4.340 -0.000 0.000 0.298 184 R C -1.510 174.834 176.300 0.073 0.000 1.018 184 R CA -0.914 55.212 56.100 0.044 0.000 0.899 184 R CB 1.744 32.085 30.300 0.069 0.000 1.181 184 R HN 0.326 nan 8.270 nan 0.000 0.444 185 L N 4.122 125.353 121.223 0.014 0.000 2.287 185 L HA 0.276 4.616 4.340 -0.000 0.000 0.280 185 L C -0.468 176.435 176.870 0.055 0.000 1.055 185 L CA -0.352 54.522 54.840 0.058 0.000 0.863 185 L CB 1.662 43.686 42.059 -0.058 0.000 1.245 185 L HN 0.359 nan 8.230 nan 0.000 0.432 186 V N 3.762 123.756 119.914 0.134 0.000 2.372 186 V HA 0.782 4.902 4.120 -0.000 0.000 0.261 186 V C 0.437 176.633 176.094 0.170 0.000 1.055 186 V CA -0.164 62.260 62.300 0.206 0.000 0.930 186 V CB 0.435 32.407 31.823 0.247 0.000 1.031 186 V HN 0.813 nan 8.190 nan 0.000 0.479 187 A N 7.658 130.567 122.820 0.149 0.000 2.606 187 A HA 0.917 5.237 4.320 -0.000 0.000 0.293 187 A C -3.087 174.407 177.584 -0.150 0.000 1.082 187 A CA -1.528 50.374 52.037 -0.225 0.000 0.685 187 A CB 2.077 21.128 19.000 0.085 0.000 1.284 187 A HN 0.497 nan 8.150 nan 0.000 0.408 188 P HA 0.051 nan 4.420 nan 0.000 0.269 188 P C 0.229 177.186 177.300 -0.572 0.000 1.215 188 P CA 0.237 63.139 63.100 -0.330 0.000 0.780 188 P CB 0.892 32.409 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 4.145 4.340 -0.000 0.000 0.204 189 Q C 2.033 177.571 176.000 -0.770 0.000 0.981 189 Q CA 2.059 56.927 55.803 -1.558 0.000 0.856 189 Q CB -0.593 27.452 28.738 -1.154 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 4.147 4.320 -0.000 0.000 0.220 190 A C 1.840 179.321 177.584 -0.172 0.000 1.164 190 A CA 1.343 53.230 52.037 -0.250 0.000 0.643 190 A CB -0.412 18.471 19.000 -0.195 0.000 0.806 190 A HN 0.578 nan 8.150 nan 0.000 0.451 191 C N -1.362 117.835 119.300 -0.172 0.000 2.780 191 C HA 0.228 4.688 4.460 -0.000 0.000 0.287 191 C C 0.140 175.214 174.990 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 3.240 124.496 121.300 -0.072 0.000 2.170 192 W HA 0.291 4.951 4.660 -0.000 0.000 0.336 192 W C -1.853 174.638 176.519 -0.047 0.000 1.283 192 W CA -2.455 54.859 57.345 -0.050 0.000 1.224 192 W CB -0.488 28.949 29.460 -0.038 0.000 1.132 192 W HN 0.096 nan 8.180 nan 0.000 0.571 193 P HA -0.038 nan 4.420 nan 0.000 0.269 193 P C -0.238 177.097 177.300 0.058 0.000 1.215 193 P CA -0.131 62.995 63.100 0.044 0.000 0.780 193 P CB 0.670 32.357 31.700 -0.022 0.000 0.898 194 E N 0.986 121.200 120.200 0.023 0.000 2.558 194 E HA 0.002 4.352 4.350 -0.000 0.000 0.255 194 E C 1.268 177.885 176.600 0.028 0.000 0.968 194 E CA -0.122 56.293 56.400 0.025 0.000 0.939 194 E CB 0.389 30.092 29.700 0.004 0.000 0.921 194 E HN 0.436 nan 8.360 nan 0.000 0.477 195 A N 4.883 127.728 122.820 0.042 0.000 1.978 195 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 195 A C 2.135 179.730 177.584 0.019 0.000 1.170 195 A CA 1.811 53.869 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 -0.653 122.178 122.820 0.019 0.000 1.940 196 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 196 A C 2.100 179.693 177.584 0.014 0.000 1.176 196 A CA 1.767 53.813 52.037 0.015 0.000 0.631 196 A CB -0.493 18.516 19.000 0.016 0.000 0.814 196 A HN 0.635 nan 8.150 nan 0.000 0.446 197 L N -0.398 120.837 121.223 0.020 0.000 2.179 197 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 197 L C 2.355 179.229 176.870 0.007 0.000 1.096 197 L CA 1.422 56.278 54.840 0.026 0.000 0.779 197 L CB -0.343 41.745 42.059 0.049 0.000 0.922 197 L HN 0.145 nan 8.230 nan 0.000 0.443 198 V N -0.778 119.132 119.914 -0.007 0.000 2.295 198 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 198 V C 2.476 178.555 176.094 -0.025 0.000 1.049 198 V CA 2.293 64.575 62.300 -0.030 0.000 1.024 198 V CB -1.099 30.696 31.823 -0.047 0.000 0.648 198 V HN 0.496 nan 8.190 nan 0.000 0.447 199 T N -0.628 113.918 114.554 -0.014 0.000 2.684 199 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 199 T C 1.905 176.598 174.700 -0.010 0.000 1.036 199 T CA 2.073 64.166 62.100 -0.011 0.000 1.148 199 T CB -0.235 68.632 68.868 -0.002 0.000 0.863 199 T HN 0.646 nan 8.240 nan 0.000 0.436 200 E N -0.347 119.849 120.200 -0.007 0.000 2.051 200 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 200 E C 2.322 178.914 176.600 -0.013 0.000 0.991 200 E CA 1.321 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 0.469 119.760 119.300 -0.014 0.000 2.435 201 C HA 0.012 4.472 4.460 -0.000 0.000 0.279 201 C C 2.700 177.677 174.990 -0.022 0.000 1.321 201 C CA 0.530 59.536 59.018 -0.019 0.000 1.752 201 C CB -1.012 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 1.204 121.690 120.500 -0.023 0.000 2.066 202 R HA -0.085 4.254 4.340 -0.000 0.000 0.232 202 R C 2.307 178.598 176.300 -0.015 0.000 1.131 202 R CA 1.607 57.693 56.100 -0.023 0.000 0.955 202 R CB -0.409 29.874 30.300 -0.028 0.000 0.851 202 R HN 0.447 nan 8.270 nan 0.000 0.432 203 A N 1.110 123.922 122.820 -0.012 0.000 1.917 203 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 203 A C 2.177 179.757 177.584 -0.006 0.000 1.182 203 A CA 1.388 53.420 52.037 -0.008 0.000 0.633 203 A CB -0.580 18.415 19.000 -0.008 0.000 0.819 203 A HN 0.363 nan 8.150 nan 0.000 0.448 204 L N -1.189 120.029 121.223 -0.009 0.000 2.109 204 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 204 L C 3.082 179.950 176.870 -0.003 0.000 1.086 204 L CA 0.804 55.640 54.840 -0.007 0.000 0.760 204 L CB -0.462 41.590 42.059 -0.013 0.000 0.910 204 L HN 0.445 nan 8.230 nan 0.000 0.437 205 A N -0.345 122.472 122.820 -0.006 0.000 1.877 205 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 205 A C 2.198 179.787 177.584 0.008 0.000 1.186 205 A CA 1.504 53.541 52.037 -0.000 0.000 0.620 205 A CB -0.503 18.493 19.000 -0.007 0.000 0.822 205 A HN 0.443 nan 8.150 nan 0.000 0.443 206 Q N -0.690 119.112 119.800 0.004 0.000 2.135 206 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 206 Q C 2.306 178.313 176.000 0.011 0.000 0.981 206 Q CA 1.575 57.382 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 0.193 119.998 119.800 0.009 0.000 2.135 207 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 207 Q C 1.334 177.345 176.000 0.017 0.000 0.981 207 Q CA 0.813 56.622 55.803 0.011 0.000 0.856 207 Q CB -0.050 28.693 28.738 0.008 0.000 0.902 207 Q HN 0.406 nan 8.270 nan 0.000 0.425 208 N N -1.141 117.572 118.700 0.022 0.000 2.322 208 N HA 0.023 4.763 4.740 -0.000 0.000 0.194 208 N C 0.521 176.055 175.510 0.039 0.000 1.126 208 N CA 0.774 53.843 53.050 0.033 0.000 0.845 208 N CB 1.183 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 -0.244 108.575 108.800 0.032 0.000 2.159 209 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.227 209 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.227 209 G C 0.408 175.330 174.900 0.037 0.000 0.986 209 G CA 0.000 45.121 45.100 0.034 0.000 0.651 209 G HN 0.547 nan 8.290 nan 0.000 0.523 210 G N -0.770 108.050 108.800 0.034 0.000 2.828 210 G HA2 0.669 4.629 3.960 -0.000 0.000 0.244 210 G HA3 0.669 4.629 3.960 -0.000 0.000 0.244 210 G C -0.552 174.360 174.900 0.019 0.000 1.365 210 G CA -0.000 45.120 45.100 0.033 0.000 1.041 210 G HN 0.952 nan 8.290 nan 0.000 0.560 211 N N -1.553 117.155 118.700 0.013 0.000 2.827 211 N HA 0.143 4.883 4.740 -0.000 0.000 0.248 211 N C -1.649 173.854 175.510 -0.010 0.000 1.074 211 N CA -0.550 52.500 53.050 0.000 0.000 1.042 211 N CB 1.240 39.729 38.487 0.003 0.000 1.684 211 N HN 0.344 nan 8.380 nan 0.000 0.542 212 I N 2.443 122.996 120.570 -0.029 0.000 2.306 212 I HA 0.246 4.416 4.170 -0.000 0.000 0.288 212 I C 0.086 176.158 176.117 -0.075 0.000 1.036 212 I CA -0.272 60.997 61.300 -0.052 0.000 1.221 212 I CB 1.228 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 7.321 121.832 114.554 -0.071 0.000 2.767 213 T HA 0.537 4.887 4.350 -0.000 0.000 0.288 213 T C -0.247 174.350 174.700 -0.171 0.000 0.963 213 T CA -0.418 61.626 62.100 -0.093 0.000 1.019 213 T CB 1.130 69.974 68.868 -0.040 0.000 0.923 213 T HN 0.128 nan 8.240 nan 0.000 0.468 214 L N 2.882 123.920 121.223 -0.309 0.000 2.329 214 L HA 0.752 5.092 4.340 -0.000 0.000 0.279 214 L C 0.392 177.025 176.870 -0.396 0.000 1.014 214 L CA -0.124 54.370 54.840 -0.577 0.000 0.814 214 L CB 2.041 43.352 42.059 -1.245 0.000 1.257 214 L HN 0.671 nan 8.230 nan 0.000 0.424 215 T N 0.604 115.099 114.554 -0.098 0.000 3.159 215 T HA 0.261 4.610 4.350 -0.000 0.000 0.343 215 T C 0.361 175.316 174.700 0.424 0.000 1.364 215 T CA -0.443 61.796 62.100 0.231 0.000 1.102 215 T CB 0.994 69.939 68.868 0.128 0.000 1.263 215 T HN 0.757 nan 8.240 nan 0.000 0.477 216 E N 1.454 121.949 120.200 0.493 0.000 2.358 216 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 216 E C -0.153 176.646 176.600 0.332 0.000 1.010 216 E CA 0.184 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 0.125 120.658 120.400 0.222 0.000 2.317 217 D HA 0.014 4.654 4.640 -0.000 0.000 0.252 217 D C 0.951 177.323 176.300 0.119 0.000 1.174 217 D CA -0.130 53.946 54.000 0.127 0.000 0.866 217 D CB 1.610 42.467 40.800 0.094 0.000 1.127 217 D HN -0.276 nan 8.370 nan 0.000 0.467 218 V N 4.354 124.295 119.914 0.046 0.000 2.307 218 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 218 V C 2.367 178.489 176.094 0.048 0.000 1.045 218 V CA 1.967 64.289 62.300 0.037 0.000 1.024 218 V CB -0.916 30.866 31.823 -0.069 0.000 0.651 218 V HN 0.731 nan 8.190 nan 0.000 0.449 219 A N 1.340 124.176 122.820 0.027 0.000 1.883 219 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 219 A C 2.268 179.877 177.584 0.041 0.000 1.186 219 A CA 2.370 54.424 52.037 0.029 0.000 0.624 219 A CB -0.497 18.514 19.000 0.019 0.000 0.822 219 A HN 0.732 nan 8.150 nan 0.000 0.444 220 K N -0.817 119.612 120.400 0.049 0.000 2.365 220 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 220 K C 1.752 178.386 176.600 0.057 0.000 1.042 220 K CA 1.025 57.342 56.287 0.049 0.000 0.987 220 K CB -0.346 32.183 32.500 0.049 0.000 0.779 220 K HN 0.249 nan 8.250 nan 0.000 0.484 221 G N 1.921 110.765 108.800 0.073 0.000 2.404 221 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.213 221 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.213 221 G C 1.622 176.570 174.900 0.081 0.000 1.189 221 G CA 0.892 46.042 45.100 0.083 0.000 0.796 221 G HN 0.218 nan 8.290 nan 0.000 0.532 222 V N -0.712 119.252 119.914 0.083 0.000 2.913 222 V HA 0.093 4.213 4.120 -0.000 0.000 0.260 222 V C 1.100 177.232 176.094 0.064 0.000 1.098 222 V CA 1.053 63.403 62.300 0.083 0.000 1.121 222 V CB -0.835 31.037 31.823 0.082 0.000 0.714 222 V HN 0.386 nan 8.190 nan 0.000 0.487 223 E N 1.503 121.734 120.200 0.051 0.000 2.585 223 E HA 0.250 4.600 4.350 -0.000 0.000 0.252 223 E C 1.331 177.952 176.600 0.035 0.000 0.981 223 E CA 0.806 57.229 56.400 0.039 0.000 0.943 223 E CB -0.207 29.514 29.700 0.034 0.000 0.923 223 E HN 0.809 nan 8.360 nan 0.000 0.486 224 G N 2.807 111.622 108.800 0.026 0.000 2.162 224 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 224 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 224 G C 0.331 175.240 174.900 0.015 0.000 0.976 224 G CA 0.144 45.254 45.100 0.017 0.000 0.655 224 G HN 0.877 nan 8.290 nan 0.000 0.533 225 A N -0.029 122.808 122.820 0.028 0.000 2.498 225 A HA 0.494 4.814 4.320 -0.000 0.000 0.239 225 A C 1.214 178.773 177.584 -0.041 0.000 1.068 225 A CA 0.906 52.964 52.037 0.035 0.000 0.766 225 A CB 0.299 19.346 19.000 0.078 0.000 1.003 225 A HN 0.272 nan 8.150 nan 0.000 0.497 226 D N 0.313 120.656 120.400 -0.095 0.000 2.271 226 D HA 0.119 4.759 4.640 -0.000 0.000 0.206 226 D C -0.628 175.233 176.300 -0.732 0.000 0.967 226 D CA 1.349 55.107 54.000 -0.403 0.000 0.867 226 D CB 0.152 40.694 40.800 -0.431 0.000 0.960 226 D HN 0.492 nan 8.370 nan 0.000 0.509 227 F N 0.692 120.692 119.950 0.084 0.000 2.561 227 F HA 0.349 4.876 4.527 -0.000 0.000 0.313 227 F C -0.076 175.796 175.800 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 40.951 39.000 0.072 0.000 1.199 227 F HN -0.326 nan 8.300 nan 0.000 0.444 228 I N 3.262 124.022 120.570 0.316 0.000 2.392 228 I HA 0.308 4.478 4.170 -0.000 0.000 0.295 228 I C -0.996 175.285 176.117 0.274 0.000 0.985 228 I CA -0.927 60.563 61.300 0.316 0.000 1.221 228 I CB 1.308 39.522 38.000 0.355 0.000 1.366 228 I HN 0.514 nan 8.210 nan 0.000 0.467 229 Y N 4.251 124.619 120.300 0.112 0.000 2.477 229 Y HA 0.633 5.183 4.550 -0.000 0.000 0.347 229 Y C -0.180 175.707 175.900 -0.022 0.000 0.981 229 Y CA -0.692 57.395 58.100 -0.022 0.000 1.033 229 Y CB 2.098 40.608 38.460 0.084 0.000 1.245 229 Y HN 0.666 nan 8.280 nan 0.000 0.455 230 T N 3.040 117.799 114.554 0.341 0.000 2.731 230 T HA 0.505 4.855 4.350 -0.000 0.000 0.300 230 T C -2.254 172.399 174.700 -0.079 0.000 1.283 230 T CA -0.380 61.758 62.100 0.064 0.000 1.005 230 T CB 1.761 70.753 68.868 0.208 0.000 1.420 230 T HN 0.692 nan 8.240 nan 0.000 0.503 231 D N -0.127 120.230 120.400 -0.071 0.000 2.615 231 D HA 0.437 5.077 4.640 -0.000 0.000 0.267 231 D C -0.380 175.977 176.300 0.095 0.000 1.236 231 D CA -0.196 53.731 54.000 -0.121 0.000 0.839 231 D CB 1.714 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 0.408 120.423 119.914 0.168 0.000 2.928 232 V HA 0.038 4.157 4.120 -0.000 0.000 0.307 232 V C 1.151 177.367 176.094 0.203 0.000 1.105 232 V CA 0.039 62.459 62.300 0.200 0.000 1.223 232 V CB 0.452 32.474 31.823 0.332 0.000 0.930 232 V HN 0.590 nan 8.190 nan 0.000 0.499 233 W N 1.947 123.336 121.300 0.148 0.000 2.518 233 W HA 0.249 4.908 4.660 -0.000 0.000 0.273 233 W C 0.584 176.898 176.519 -0.341 0.000 1.247 233 W CA -0.091 57.210 57.345 -0.073 0.000 1.288 233 W CB -0.592 28.850 29.460 -0.029 0.000 1.107 233 W HN 0.465 nan 8.180 nan 0.000 0.586 234 V N 1.139 120.770 119.914 -0.472 0.000 2.448 234 V HA 0.297 4.417 4.120 -0.000 0.000 0.295 234 V C 0.362 176.338 176.094 -0.197 0.000 1.025 234 V CA -0.760 61.188 62.300 -0.587 0.000 0.859 234 V CB 1.500 32.474 31.823 -1.415 0.000 0.988 234 V HN -0.260 nan 8.190 nan 0.000 0.431 235 S N 4.597 120.239 115.700 -0.097 0.000 2.669 235 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 235 S C 0.137 174.744 174.600 0.013 0.000 1.225 235 S CA -0.680 57.515 58.200 -0.007 0.000 0.991 235 S CB 0.791 63.978 63.200 -0.022 0.000 0.987 235 S HN 0.657 nan 8.310 nan 0.000 0.552 236 M N 1.901 121.513 119.600 0.021 0.000 2.260 236 M HA 0.196 4.676 4.480 -0.000 0.000 0.348 236 M C 1.448 177.747 176.300 -0.002 0.000 1.342 236 M CA 1.072 56.382 55.300 0.017 0.000 1.040 236 M CB -0.381 32.197 32.600 -0.036 0.000 1.810 236 M HN 1.100 nan 8.290 nan 0.000 0.453 237 G N 2.329 111.172 108.800 0.072 0.000 2.258 237 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.233 237 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.233 237 G C -0.035 174.945 174.900 0.133 0.000 1.006 237 G CA -0.277 44.932 45.100 0.181 0.000 0.620 237 G HN 0.669 nan 8.290 nan 0.000 0.511 238 E N 0.984 121.215 120.200 0.053 0.000 2.373 238 E HA 0.554 4.904 4.350 -0.000 0.000 0.263 238 E C 0.819 177.432 176.600 0.022 0.000 1.073 238 E CA -0.080 56.326 56.400 0.009 0.000 0.894 238 E CB 1.072 30.733 29.700 -0.064 0.000 1.008 238 E HN 0.690 nan 8.360 nan 0.000 0.420 239 A N 2.387 125.216 122.820 0.014 0.000 2.498 239 A HA -0.041 4.279 4.320 -0.000 0.000 0.239 239 A C 1.202 178.821 177.584 0.059 0.000 1.068 239 A CA 0.009 52.070 52.037 0.040 0.000 0.766 239 A CB 0.425 19.442 19.000 0.028 0.000 1.003 239 A HN 0.666 nan 8.150 nan 0.000 0.497 240 K N 0.613 121.091 120.400 0.130 0.000 2.211 240 K HA -0.168 4.151 4.320 -0.000 0.000 0.204 240 K C 1.253 178.010 176.600 0.260 0.000 1.047 240 K CA 1.880 58.318 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 0.559 120.845 120.200 0.144 0.000 2.153 241 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 241 E C 1.737 178.399 176.600 0.103 0.000 0.988 241 E CA 0.930 57.404 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 -0.440 119.976 120.400 0.026 0.000 2.211 242 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 242 K C 1.812 178.378 176.600 -0.056 0.000 1.047 242 K CA 0.941 57.193 56.287 -0.059 0.000 0.935 242 K CB -0.499 31.904 32.500 -0.162 0.000 0.728 242 K HN 0.336 nan 8.250 nan 0.000 0.452 243 W N 1.179 122.483 121.300 0.006 0.000 2.318 243 W HA -0.277 4.383 4.660 -0.000 0.000 0.313 243 W C 2.484 178.916 176.519 -0.146 0.000 1.221 243 W CA 1.622 58.937 57.345 -0.051 0.000 1.266 243 W CB -0.391 29.047 29.460 -0.036 0.000 1.150 243 W HN 0.136 nan 8.180 nan 0.000 0.496 244 A N 0.691 123.644 122.820 0.222 0.000 1.933 244 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 244 A C 1.832 179.454 177.584 0.063 0.000 1.175 244 A CA 2.077 54.222 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 -1.413 118.805 120.200 0.030 0.000 2.170 245 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 245 E C 1.931 178.481 176.600 -0.083 0.000 0.981 245 E CA 0.199 56.587 56.400 -0.020 0.000 0.830 245 E CB -0.230 29.455 29.700 -0.025 0.000 0.775 245 E HN 0.314 nan 8.360 nan 0.000 0.470 246 R N 0.835 121.274 120.500 -0.101 0.000 2.092 246 R HA 0.048 4.388 4.340 -0.000 0.000 0.231 246 R C 2.310 178.465 176.300 -0.241 0.000 1.119 246 R CA 0.850 56.850 56.100 -0.167 0.000 0.970 246 R CB -0.439 29.767 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 -0.000 0.000 0.248 247 I C 2.505 178.481 176.117 -0.235 0.000 1.117 247 I CA 1.147 62.325 61.300 -0.202 0.000 1.404 247 I CB -0.405 37.433 38.000 -0.271 0.000 1.071 247 I HN 0.068 nan 8.210 nan 0.000 0.419 248 A N 0.665 123.401 122.820 -0.141 0.000 1.908 248 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 248 A C 2.141 179.657 177.584 -0.114 0.000 1.181 248 A CA 1.657 53.646 52.037 -0.080 0.000 0.627 248 A CB -0.605 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 -0.000 0.000 0.203 249 L C 2.043 178.798 176.870 -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 -0.105 120.849 121.223 -0.448 0.000 2.554 250 L HA 0.017 4.357 4.340 -0.000 0.000 0.226 250 L C 2.435 178.966 176.870 -0.565 0.000 1.137 250 L CA 0.748 55.228 54.840 -0.601 0.000 0.863 250 L CB -1.145 40.136 42.059 -1.297 0.000 0.985 250 L HN 0.446 nan 8.230 nan 0.000 0.451 251 R N 0.153 120.362 120.500 -0.484 0.000 2.193 251 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 251 R C 1.357 177.669 176.300 0.020 0.000 1.110 251 R CA 1.063 57.062 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 0.092 120.266 120.200 -0.043 0.000 2.478 252 E HA -0.104 4.246 4.350 -0.000 0.000 0.198 252 E C 0.193 176.603 176.600 -0.316 0.000 1.046 252 E CA 0.561 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 0.744 121.051 120.300 0.011 0.000 2.524 253 Y HA 0.102 4.652 4.550 -0.000 0.000 0.266 253 Y C 0.872 176.892 175.900 0.199 0.000 1.180 253 Y CA -0.335 57.807 58.100 0.070 0.000 1.244 253 Y CB 0.088 38.555 38.460 0.013 0.000 1.125 253 Y HN -0.028 nan 8.280 nan 0.000 0.524 254 Q N 1.220 121.234 119.800 0.357 0.000 2.315 254 Q HA 0.108 4.448 4.340 -0.000 0.000 0.289 254 Q C -0.565 175.572 176.000 0.229 0.000 1.044 254 Q CA -0.019 56.019 55.803 0.391 0.000 0.920 254 Q CB 0.782 29.722 28.738 0.336 0.000 1.214 254 Q HN 0.083 nan 8.270 nan 0.000 0.392 255 V N 6.012 126.048 119.914 0.204 0.000 2.356 255 V HA 0.117 4.237 4.120 -0.000 0.000 0.258 255 V C -0.048 176.056 176.094 0.016 0.000 1.065 255 V CA -0.254 62.116 62.300 0.116 0.000 0.935 255 V CB -0.248 31.665 31.823 0.149 0.000 1.061 255 V HN 0.876 nan 8.190 nan 0.000 0.484 256 N N 2.762 121.478 118.700 0.027 0.000 2.906 256 N HA 0.378 5.118 4.740 -0.000 0.000 0.327 256 N C 0.928 176.432 175.510 -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 39.324 38.487 0.035 0.000 1.351 256 N HN 0.096 nan 8.380 nan 0.000 0.604 257 S N -0.879 114.818 115.700 -0.005 0.000 2.371 257 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 257 S C 1.549 176.153 174.600 0.007 0.000 1.029 257 S CA 1.196 59.394 58.200 -0.004 0.000 0.978 257 S CB -0.490 62.710 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 0.017 4.337 4.320 -0.000 0.000 0.207 258 K C 2.055 178.665 176.600 0.017 0.000 1.048 258 K CA 1.175 57.470 56.287 0.013 0.000 0.930 258 K CB -0.379 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 -0.048 119.566 119.600 0.023 0.000 2.067 259 M HA -0.082 4.398 4.480 -0.000 0.000 0.260 259 M C 1.755 178.082 176.300 0.044 0.000 1.069 259 M CA 1.604 56.926 55.300 0.036 0.000 1.117 259 M CB -0.444 32.186 32.600 0.050 0.000 1.334 259 M HN 0.244 nan 8.290 nan 0.000 0.407 260 M N -0.854 118.768 119.600 0.037 0.000 2.358 260 M HA -0.178 4.302 4.480 -0.000 0.000 0.264 260 M C 1.886 178.204 176.300 0.029 0.000 1.064 260 M CA 1.348 56.672 55.300 0.040 0.000 1.093 260 M CB -1.244 31.371 32.600 0.024 0.000 1.401 260 M HN 0.423 nan 8.290 nan 0.000 0.440 261 Q N 0.265 120.079 119.800 0.022 0.000 2.204 261 Q HA 0.046 4.386 4.340 -0.000 0.000 0.198 261 Q C 1.979 177.990 176.000 0.019 0.000 0.946 261 Q CA 0.398 56.211 55.803 0.017 0.000 0.859 261 Q CB 0.231 28.977 28.738 0.013 0.000 0.946 261 Q HN 0.454 nan 8.270 nan 0.000 0.474 262 L N 0.283 121.519 121.223 0.022 0.000 2.450 262 L HA -0.146 4.194 4.340 -0.000 0.000 0.224 262 L C 2.086 178.973 176.870 0.027 0.000 1.149 262 L CA 0.820 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 -0.123 4.227 4.350 -0.000 0.000 0.267 263 T C 1.681 176.393 174.700 0.019 0.000 1.039 263 T CA 1.744 63.863 62.100 0.031 0.000 1.153 263 T CB -0.322 68.565 68.868 0.032 0.000 0.863 263 T HN 0.644 nan 8.240 nan 0.000 0.428 264 G N 1.425 110.234 108.800 0.014 0.000 2.268 264 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.240 264 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.240 264 G C 0.175 175.076 174.900 0.001 0.000 1.010 264 G CA 0.172 45.276 45.100 0.008 0.000 0.618 264 G HN 0.652 nan 8.290 nan 0.000 0.516 265 N N 1.667 120.364 118.700 -0.005 0.000 2.422 265 N HA 0.404 5.144 4.740 -0.000 0.000 0.264 265 N C -0.956 174.544 175.510 -0.017 0.000 1.063 265 N CA -1.211 51.828 53.050 -0.018 0.000 0.959 265 N CB 1.620 40.084 38.487 -0.039 0.000 1.087 265 N HN 0.129 nan 8.380 nan 0.000 0.483 266 P HA 0.016 nan 4.420 nan 0.000 0.241 266 P C 0.040 177.332 177.300 -0.014 0.000 1.191 266 P CA 0.738 63.833 63.100 -0.009 0.000 0.771 266 P CB 0.460 32.157 31.700 -0.005 0.000 0.929 267 E N -0.072 120.110 120.200 -0.030 0.000 2.463 267 E HA 0.071 4.421 4.350 -0.000 0.000 0.193 267 E C 0.433 176.989 176.600 -0.074 0.000 1.041 267 E CA -0.380 55.996 56.400 -0.040 0.000 0.879 267 E CB 0.413 30.084 29.700 -0.047 0.000 0.997 267 E HN 0.069 nan 8.360 nan 0.000 0.478 268 V N 1.858 121.729 119.914 -0.071 0.000 2.599 268 V HA -0.037 4.083 4.120 -0.000 0.000 0.300 268 V C -0.054 176.019 176.094 -0.034 0.000 1.034 268 V CA 0.461 62.702 62.300 -0.098 0.000 1.115 268 V CB 0.383 32.186 31.823 -0.033 0.000 0.934 268 V HN -0.001 nan 8.190 nan 0.000 0.485 269 K N 5.850 126.214 120.400 -0.059 0.000 2.207 269 K HA 0.425 4.745 4.320 -0.000 0.000 0.255 269 K C -0.898 175.840 176.600 0.230 0.000 0.941 269 K CA -0.529 55.817 56.287 0.098 0.000 0.825 269 K CB 1.921 34.494 32.500 0.122 0.000 1.119 269 K HN 0.629 nan 8.250 nan 0.000 0.430 270 F N 3.659 123.630 119.950 0.034 0.000 2.384 270 F HA 0.440 4.967 4.527 -0.000 0.000 0.338 270 F C -0.966 174.783 175.800 -0.086 0.000 1.103 270 F CA -0.425 57.581 58.000 0.009 0.000 1.157 270 F CB 0.481 39.468 39.000 -0.021 0.000 1.167 270 F HN 0.272 nan 8.300 nan 0.000 0.529 271 L N 5.597 126.069 121.223 -1.253 0.000 2.388 271 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 271 L C -1.306 174.630 176.870 -1.558 0.000 0.998 271 L CA -0.893 53.203 54.840 -1.241 0.000 0.817 271 L CB 2.222 43.609 42.059 -1.120 0.000 1.338 271 L HN 0.604 nan 8.230 nan 0.000 0.414 272 H N 0.680 119.078 119.070 -1.121 0.000 3.137 272 H HA 0.127 4.683 4.556 -0.000 0.000 0.336 272 H C 0.199 175.366 175.328 -0.268 0.000 1.055 272 H CA -0.950 54.785 56.048 -0.523 0.000 1.349 272 H CB 1.928 31.610 29.762 -0.134 0.000 1.939 272 H HN 0.872 nan 8.280 nan 0.000 0.487 273 C N 3.817 123.219 119.300 0.170 0.000 2.419 273 C HA 0.264 4.724 4.460 -0.000 0.000 0.283 273 C C 1.157 176.291 174.990 0.240 0.000 1.373 273 C CA 0.107 59.250 59.018 0.209 0.000 1.781 273 C CB -1.610 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 0.473 0.000 0.585 274 L HA -0.087 4.253 4.340 -0.000 0.000 0.356 274 L C -2.059 174.887 176.870 0.126 0.000 0.973 274 L CA -0.056 54.895 54.840 0.185 0.000 1.223 274 L CB -1.436 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 0.273 nan 4.420 nan 0.000 0.267 275 P C -0.896 176.229 177.300 -0.291 0.000 1.200 275 P CA -0.000 63.004 63.100 -0.160 0.000 0.772 275 P CB 0.898 32.459 31.700 -0.231 0.000 0.855 276 A N 2.774 125.304 122.820 -0.482 0.000 2.343 276 A HA 0.551 4.871 4.320 -0.000 0.000 0.316 276 A C -0.668 176.582 177.584 -0.555 0.000 1.104 276 A CA -0.663 51.019 52.037 -0.591 0.000 0.768 276 A CB 0.329 18.810 19.000 -0.866 0.000 1.213 276 A HN 0.338 nan 8.150 nan 0.000 0.456 277 F N 2.701 122.537 119.950 -0.191 0.000 2.652 277 F HA 0.205 4.732 4.527 -0.000 0.000 0.352 277 F C 1.370 177.002 175.800 -0.279 0.000 1.259 277 F CA 0.148 57.992 58.000 -0.260 0.000 1.249 277 F CB -0.155 38.723 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 0.255 4.811 4.556 -0.000 0.000 0.269 278 H C -0.341 174.906 175.328 -0.135 0.000 0.977 278 H CA -0.193 55.708 56.048 -0.246 0.000 1.179 278 H CB 0.124 29.577 29.762 -0.515 0.000 1.458 278 H HN 0.317 nan 8.280 nan 0.000 0.531 279 D N -0.604 119.591 120.400 -0.340 0.000 2.559 279 D HA 0.087 4.727 4.640 -0.000 0.000 0.250 279 D C -0.677 175.564 176.300 -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 -0.106 0.000 1.442 279 D HN 0.102 nan 8.370 nan 0.000 0.471 280 D N 0.075 120.457 120.400 -0.031 0.000 3.060 280 D HA 0.029 4.669 4.640 -0.000 0.000 0.245 280 D C 0.454 176.741 176.300 -0.023 0.000 1.274 280 D CA 0.164 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 0.180 119.950 119.800 -0.050 0.000 2.471 281 Q HA 0.005 4.345 4.340 -0.000 0.000 0.241 281 Q C 0.686 176.663 176.000 -0.038 0.000 0.886 281 Q CA 0.602 56.379 55.803 -0.044 0.000 0.953 281 Q CB 0.434 29.136 28.738 -0.060 0.000 1.108 281 Q HN 0.194 nan 8.270 nan 0.000 0.575 282 T N -1.541 112.988 114.554 -0.041 0.000 2.732 282 T HA 0.181 4.531 4.350 -0.000 0.000 0.287 282 T C 1.061 175.752 174.700 -0.014 0.000 0.993 282 T CA 0.068 62.161 62.100 -0.012 0.000 0.966 282 T CB 0.464 69.357 68.868 0.042 0.000 1.047 282 T HN 0.079 nan 8.240 nan 0.000 0.527 283 T N 1.499 116.054 114.554 0.002 0.000 2.545 283 T HA -0.086 4.264 4.350 -0.000 0.000 0.261 283 T C 1.855 176.525 174.700 -0.050 0.000 1.097 283 T CA 1.935 64.028 62.100 -0.011 0.000 1.189 283 T CB -0.678 68.198 68.868 0.013 0.000 0.863 283 T HN 0.672 nan 8.240 nan 0.000 0.405 284 L N -0.323 120.858 121.223 -0.070 0.000 2.591 284 L HA 0.463 4.803 4.340 -0.000 0.000 0.228 284 L C 2.398 179.064 176.870 -0.340 0.000 1.133 284 L CA 0.533 55.249 54.840 -0.207 0.000 0.880 284 L CB -0.824 41.082 42.059 -0.254 0.000 1.033 284 L HN 0.270 nan 8.230 nan 0.000 0.450 285 G N 1.008 109.692 108.800 -0.194 0.000 2.404 285 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 285 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 285 G C 1.812 176.619 174.900 -0.156 0.000 1.174 285 G CA 1.181 46.170 45.100 -0.185 0.000 0.780 285 G HN 0.436 nan 8.290 nan 0.000 0.537 286 K N 0.429 120.771 120.400 -0.096 0.000 2.103 286 K HA 0.187 4.507 4.320 -0.000 0.000 0.204 286 K C 2.608 179.165 176.600 -0.072 0.000 1.052 286 K CA 2.008 58.259 56.287 -0.059 0.000 0.945 286 K CB -1.108 31.371 32.500 -0.034 0.000 0.722 286 K HN 0.603 nan 8.250 nan 0.000 0.443 287 K N 0.258 120.595 120.400 -0.105 0.000 2.026 287 K HA 0.047 4.367 4.320 -0.000 0.000 0.208 287 K C 2.334 178.867 176.600 -0.112 0.000 1.048 287 K CA 1.913 58.135 56.287 -0.108 0.000 0.929 287 K CB -0.587 31.840 32.500 -0.122 0.000 0.713 287 K HN 0.447 nan 8.250 nan 0.000 0.439 288 M N 0.174 119.675 119.600 -0.164 0.000 2.229 288 M HA 0.100 4.580 4.480 -0.000 0.000 0.264 288 M C 2.496 178.817 176.300 0.035 0.000 1.063 288 M CA 1.550 56.813 55.300 -0.061 0.000 1.114 288 M CB 0.034 32.397 32.600 -0.395 0.000 1.387 288 M HN 0.449 nan 8.290 nan 0.000 0.420 289 A N -0.618 122.157 122.820 -0.074 0.000 1.969 289 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 289 A C 2.032 179.513 177.584 -0.171 0.000 1.169 289 A CA 1.390 53.370 52.037 -0.094 0.000 0.635 289 A CB -0.413 18.565 19.000 -0.036 0.000 0.810 289 A HN 0.407 nan 8.150 nan 0.000 0.445 290 E N -0.408 119.759 120.200 -0.056 0.000 2.060 290 E HA -0.082 4.268 4.350 -0.000 0.000 0.189 290 E C 1.917 178.462 176.600 -0.091 0.000 0.974 290 E CA 1.044 57.444 56.400 -0.001 0.000 0.808 290 E CB -0.371 29.349 29.700 0.034 0.000 0.768 290 E HN 0.646 nan 8.360 nan 0.000 0.453 291 E N 0.352 120.455 120.200 -0.162 0.000 2.012 291 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 291 E C 1.696 178.031 176.600 -0.443 0.000 1.007 291 E CA 1.426 57.610 56.400 -0.361 0.000 0.816 291 E CB -0.247 29.117 29.700 -0.560 0.000 0.762 291 E HN 0.176 nan 8.360 nan 0.000 0.451 292 F N -1.458 118.444 119.950 -0.079 0.000 2.569 292 F HA 0.276 4.803 4.527 -0.000 0.000 0.295 292 F C 1.531 177.277 175.800 -0.090 0.000 1.115 292 F CA 0.621 58.590 58.000 -0.051 0.000 1.450 292 F CB 0.355 39.349 39.000 -0.010 0.000 1.107 292 F HN 0.206 nan 8.300 nan 0.000 0.563 293 G N 1.008 109.775 108.800 -0.055 0.000 2.203 293 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.231 293 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.231 293 G C -0.280 174.448 174.900 -0.286 0.000 1.058 293 G CA -0.549 44.375 45.100 -0.294 0.000 0.781 293 G HN 0.070 nan 8.290 nan 0.000 0.496 294 L N 2.068 123.176 121.223 -0.191 0.000 2.422 294 L HA 0.319 4.658 4.340 -0.000 0.000 0.256 294 L C 0.802 177.608 176.870 -0.107 0.000 1.202 294 L CA -0.517 54.282 54.840 -0.068 0.000 1.119 294 L CB -1.258 40.816 42.059 0.025 0.000 1.383 294 L HN 0.331 nan 8.230 nan 0.000 0.411 295 H N 1.063 120.166 119.070 0.055 0.000 2.800 295 H HA 0.413 4.969 4.556 -0.000 0.000 0.291 295 H C 1.176 176.523 175.328 0.032 0.000 1.076 295 H CA 0.475 56.543 56.048 0.033 0.000 1.452 295 H CB 0.724 30.504 29.762 0.029 0.000 1.461 295 H HN 0.744 nan 8.280 nan 0.000 0.488 296 G N 2.552 111.435 108.800 0.140 0.000 2.165 296 G HA2 0.060 4.019 3.960 -0.000 0.000 0.226 296 G HA3 0.060 4.019 3.960 -0.000 0.000 0.226 296 G C 0.252 175.193 174.900 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 -1.869 106.957 108.800 0.043 0.000 2.535 297 G HA2 0.403 4.363 3.960 -0.000 0.000 0.662 297 G HA3 0.403 4.363 3.960 -0.000 0.000 0.662 297 G C 0.176 175.072 174.900 -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 0.590 120.138 119.600 -0.087 0.000 2.808 298 M HA 0.206 4.686 4.480 -0.000 0.000 0.184 298 M C 2.294 178.332 176.300 -0.437 0.000 1.446 298 M CA 0.912 56.043 55.300 -0.282 0.000 1.397 298 M CB -0.299 32.055 32.600 -0.410 0.000 0.918 298 M HN 0.611 nan 8.290 nan 0.000 0.515 299 E N 0.278 120.103 120.200 -0.624 0.000 2.153 299 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 299 E C 0.331 176.988 176.600 0.094 0.000 0.988 299 E CA 0.636 56.865 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 0.293 120.247 119.914 0.066 0.000 2.760 300 V HA 0.244 4.364 4.120 -0.000 0.000 0.309 300 V C -0.634 175.473 176.094 0.023 0.000 1.077 300 V CA -0.793 61.538 62.300 0.050 0.000 0.910 300 V CB 2.265 34.135 31.823 0.077 0.000 1.008 300 V HN 0.066 nan 8.190 nan 0.000 0.424 301 T N 4.138 118.691 114.554 -0.001 0.000 2.940 301 T HA 0.033 4.383 4.350 -0.000 0.000 0.309 301 T C 0.923 175.646 174.700 0.038 0.000 1.056 301 T CA 1.024 63.138 62.100 0.022 0.000 1.137 301 T CB 0.770 69.643 68.868 0.008 0.000 0.976 301 T HN 0.983 nan 8.240 nan 0.000 0.547 302 D N 1.510 121.963 120.400 0.089 0.000 2.178 302 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 302 D C 1.944 178.303 176.300 0.099 0.000 0.980 302 D CA 1.247 55.332 54.000 0.142 0.000 0.842 302 D CB 0.086 40.992 40.800 0.176 0.000 0.948 302 D HN 0.776 nan 8.370 nan 0.000 0.472 303 E N -0.502 119.730 120.200 0.054 0.000 2.077 303 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 303 E C 1.883 178.476 176.600 -0.011 0.000 0.989 303 E CA 1.125 57.541 56.400 0.027 0.000 0.800 303 E CB 0.139 29.850 29.700 0.017 0.000 0.746 303 E HN 0.199 nan 8.360 nan 0.000 0.452 304 V N 0.509 120.387 119.914 -0.060 0.000 2.488 304 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 304 V C 2.010 177.988 176.094 -0.195 0.000 1.046 304 V CA 1.393 63.594 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 0.311 nan 8.190 nan 0.000 0.458 305 F N 1.207 120.983 119.950 -0.290 0.000 2.216 305 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 305 F C 2.204 177.923 175.800 -0.134 0.000 1.085 305 F CA 1.451 59.292 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 -0.126 120.074 120.200 -0.000 0.000 2.476 306 E HA 0.083 4.433 4.350 -0.000 0.000 0.196 306 E C 0.799 177.390 176.600 -0.016 0.000 1.029 306 E CA 0.015 56.416 56.400 0.002 0.000 0.896 306 E CB -0.061 29.690 29.700 0.085 0.000 1.012 306 E HN 0.133 nan 8.360 nan 0.000 0.475 307 S N 0.308 115.984 115.700 -0.039 0.000 2.580 307 S HA 0.186 4.656 4.470 -0.000 0.000 0.266 307 S C 1.369 175.962 174.600 -0.012 0.000 1.354 307 S CA 0.354 58.540 58.200 -0.024 0.000 1.008 307 S CB 1.038 64.215 63.200 -0.039 0.000 0.898 307 S HN 0.268 nan 8.310 nan 0.000 0.555 308 A N 2.921 125.743 122.820 0.005 0.000 2.121 308 A HA 0.186 4.506 4.320 -0.000 0.000 0.218 308 A C 2.202 179.804 177.584 0.030 0.000 1.154 308 A CA 1.503 53.551 52.037 0.018 0.000 0.679 308 A CB -1.058 17.954 19.000 0.021 0.000 0.795 308 A HN 1.046 nan 8.150 nan 0.000 0.458 309 A N -0.656 122.182 122.820 0.030 0.000 1.969 309 A HA 0.107 4.427 4.320 -0.000 0.000 0.218 309 A C 1.615 179.244 177.584 0.075 0.000 1.169 309 A CA 0.990 53.061 52.037 0.058 0.000 0.635 309 A CB -0.617 18.424 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 0.292 4.762 4.470 -0.000 0.000 0.285 310 S C 0.627 175.186 174.600 -0.068 0.000 1.265 310 S CA 0.149 58.357 58.200 0.014 0.000 1.079 310 S CB -0.278 62.831 63.200 -0.152 0.000 0.877 310 S HN 0.540 nan 8.310 nan 0.000 0.493 311 I N 3.386 123.874 120.570 -0.136 0.000 3.707 311 I HA 0.236 4.406 4.170 -0.000 0.000 0.330 311 I C 1.086 177.050 176.117 -0.256 0.000 1.572 311 I CA -0.508 60.687 61.300 -0.175 0.000 1.104 311 I CB 0.188 37.996 38.000 -0.319 0.000 1.240 311 I HN 0.473 nan 8.210 nan 0.000 0.475 312 V N -1.899 117.783 119.914 -0.387 0.000 2.594 312 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 312 V C 2.026 177.833 176.094 -0.479 0.000 1.069 312 V CA 1.596 63.584 62.300 -0.519 0.000 1.082 312 V CB -1.201 30.191 31.823 -0.717 0.000 0.680 312 V HN 0.398 nan 8.190 nan 0.000 0.469 313 F N 1.024 120.897 119.950 -0.129 0.000 2.416 313 F HA 0.115 4.642 4.527 -0.000 0.000 0.296 313 F C 2.312 178.086 175.800 -0.042 0.000 1.099 313 F CA 1.047 59.007 58.000 -0.066 0.000 1.427 313 F CB -0.537 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 -0.010 120.445 120.400 0.092 0.000 2.097 314 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 314 D C 2.184 178.496 176.300 0.019 0.000 0.984 314 D CA 1.110 55.157 54.000 0.078 0.000 0.826 314 D CB -0.356 40.509 40.800 0.108 0.000 0.973 314 D HN 0.371 nan 8.370 nan 0.000 0.460 315 Q N 0.936 120.691 119.800 -0.075 0.000 2.045 315 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 315 Q C 2.128 178.089 176.000 -0.065 0.000 0.991 315 Q CA 1.970 57.703 55.803 -0.117 0.000 0.851 315 Q CB -0.114 28.485 28.738 -0.233 0.000 0.911 315 Q HN 0.156 nan 8.270 nan 0.000 0.418 316 A N 0.872 123.660 122.820 -0.054 0.000 1.908 316 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 316 A C 1.948 179.538 177.584 0.011 0.000 1.181 316 A CA 1.769 53.803 52.037 -0.005 0.000 0.627 316 A CB -0.808 18.221 19.000 0.049 0.000 0.818 316 A HN 0.679 nan 8.150 nan 0.000 0.445 317 E N -0.214 120.009 120.200 0.039 0.000 2.110 317 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 317 E C 1.316 177.917 176.600 0.001 0.000 0.988 317 E CA 1.114 57.528 56.400 0.023 0.000 0.804 317 E CB -0.159 29.593 29.700 0.086 0.000 0.745 317 E HN 0.528 nan 8.360 nan 0.000 0.458 318 N N 0.639 119.370 118.700 0.052 0.000 2.520 318 N HA -0.079 4.661 4.740 -0.000 0.000 0.185 318 N C 1.488 176.982 175.510 -0.026 0.000 1.068 318 N CA 0.333 53.432 53.050 0.081 0.000 0.911 318 N CB -0.078 38.437 38.487 0.045 0.000 0.961 318 N HN 0.142 nan 8.380 nan 0.000 0.446 319 R N 0.608 121.064 120.500 -0.074 0.000 2.091 319 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 319 R C 2.056 178.234 176.300 -0.203 0.000 1.136 319 R CA 1.150 57.180 56.100 -0.117 0.000 0.959 319 R CB -0.669 29.583 30.300 -0.080 0.000 0.856 319 R HN 0.422 nan 8.270 nan 0.000 0.437 320 M N -0.641 118.803 119.600 -0.259 0.000 2.288 320 M HA 0.005 4.485 4.480 -0.000 0.000 0.266 320 M C 1.671 177.750 176.300 -0.369 0.000 1.072 320 M CA 1.677 56.763 55.300 -0.356 0.000 1.132 320 M CB -0.500 31.879 32.600 -0.369 0.000 1.386 320 M HN -0.008 nan 8.290 nan 0.000 0.432 321 H N -0.061 118.906 119.070 -0.171 0.000 2.357 321 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 321 H C 2.007 177.201 175.328 -0.224 0.000 1.082 321 H CA 2.054 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 1.328 115.815 114.554 -0.112 0.000 2.684 322 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 322 T C 2.328 176.804 174.700 -0.372 0.000 1.036 322 T CA 1.066 63.035 62.100 -0.219 0.000 1.148 322 T CB -0.299 68.462 68.868 -0.178 0.000 0.863 322 T HN 0.198 nan 8.240 nan 0.000 0.436 323 I N 0.407 120.711 120.570 -0.444 0.000 2.315 323 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 323 I C 2.577 178.314 176.117 -0.633 0.000 1.117 323 I CA 1.124 62.021 61.300 -0.671 0.000 1.404 323 I CB -0.231 37.242 38.000 -0.879 0.000 1.071 323 I HN 0.202 nan 8.210 nan 0.000 0.419 324 K N 1.243 121.374 120.400 -0.449 0.000 2.057 324 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 324 K C 2.159 178.567 176.600 -0.321 0.000 1.049 324 K CA 1.520 57.603 56.287 -0.340 0.000 0.931 324 K CB -0.078 32.296 32.500 -0.210 0.000 0.714 324 K HN 0.296 nan 8.250 nan 0.000 0.440 325 A N 0.600 123.229 122.820 -0.319 0.000 1.902 325 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 325 A C 2.231 179.553 177.584 -0.438 0.000 1.181 325 A CA 1.597 53.441 52.037 -0.322 0.000 0.623 325 A CB -0.647 18.171 19.000 -0.303 0.000 0.818 325 A HN 0.174 nan 8.150 nan 0.000 0.443 326 V N -0.091 119.476 119.914 -0.579 0.000 2.343 326 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 326 V C 2.650 178.396 176.094 -0.580 0.000 1.051 326 V CA 2.293 64.168 62.300 -0.707 0.000 1.036 326 V CB -0.634 30.620 31.823 -0.948 0.000 0.654 326 V HN 0.574 nan 8.190 nan 0.000 0.451 327 M N -0.022 119.210 119.600 -0.613 0.000 2.200 327 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 327 M C 2.205 178.398 176.300 -0.179 0.000 1.066 327 M CA 1.788 56.795 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 -2.430 117.379 119.914 -0.174 0.000 2.667 328 V HA 0.006 4.126 4.120 -0.000 0.000 0.252 328 V C 2.258 178.337 176.094 -0.025 0.000 1.065 328 V CA 1.434 63.697 62.300 -0.062 0.000 1.083 328 V CB -1.556 30.225 31.823 -0.070 0.000 0.692 328 V HN 0.336 nan 8.190 nan 0.000 0.468 329 A N 1.987 124.734 122.820 -0.122 0.000 1.897 329 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 329 A C 2.439 180.093 177.584 0.115 0.000 1.181 329 A CA 2.314 54.296 52.037 -0.092 0.000 0.620 329 A CB -1.083 17.645 19.000 -0.454 0.000 0.821 329 A HN 0.747 nan 8.150 nan 0.000 0.443 330 T N -3.763 110.862 114.554 0.119 0.000 3.081 330 T HA 0.184 4.534 4.350 -0.000 0.000 0.255 330 T C 1.181 175.984 174.700 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 69.149 68.868 0.379 0.000 0.939 330 T HN 0.074 nan 8.240 nan 0.000 0.506 331 L N 0.450 121.806 121.223 0.222 0.000 2.672 331 L HA 0.508 4.848 4.340 -0.000 0.000 0.236 331 L C 0.697 177.801 176.870 0.390 0.000 1.092 331 L CA 0.230 55.214 54.840 0.239 0.000 0.887 331 L CB 0.379 42.579 42.059 0.235 0.000 1.168 331 L HN 0.133 nan 8.230 nan 0.000 0.502 332 S N 0.173 116.097 115.700 0.374 0.000 2.549 332 S HA 0.544 5.014 4.470 -0.000 0.000 0.297 332 S C -0.559 174.198 174.600 0.263 0.000 1.115 332 S CA -0.887 57.495 58.200 0.302 0.000 1.059 332 S CB 1.661 64.955 63.200 0.156 0.000 1.046 332 S HN 0.326 nan 8.310 nan 0.000 0.506 333 K N 0.000 120.435 120.400 0.059 0.000 2.780 333 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 333 K CA 0.000 56.209 56.287 -0.131 0.000 0.838 333 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543