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_B 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 0.442 4.402 3.960 -0.000 0.000 0.262 2 G HA3 0.442 4.402 3.960 -0.000 0.000 0.262 2 G C -0.247 174.579 174.900 -0.123 0.000 1.231 2 G CA 0.111 45.167 45.100 -0.073 0.000 1.608 2 G HN 0.262 nan 8.290 nan 0.000 0.628 3 F N -1.129 118.948 119.950 0.212 0.000 2.637 3 F HA 0.317 4.844 4.527 -0.001 0.000 0.284 3 F C 0.878 176.832 175.800 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 38.978 39.000 0.188 0.000 1.096 3 F HN 0.215 nan 8.300 nan 0.000 0.616 4 Y N 1.869 122.366 120.300 0.329 0.000 2.721 4 Y HA -0.013 4.537 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 0.359 58.628 58.100 0.282 0.000 1.512 4 Y CB -0.509 38.069 38.460 0.196 0.000 1.249 4 Y HN 0.276 nan 8.280 nan 0.000 0.549 5 H N 1.973 120.800 119.070 -0.404 0.000 3.047 5 H HA -0.226 4.329 4.556 -0.000 0.000 0.263 5 H C 0.061 175.281 175.328 -0.179 0.000 1.168 5 H CA 0.900 56.748 56.048 -0.332 0.000 1.152 5 H CB -0.390 29.145 29.762 -0.377 0.000 1.278 5 H HN 0.434 nan 8.280 nan 0.000 0.339 6 K N 1.038 121.481 120.400 0.072 0.000 2.185 6 K HA 0.224 4.544 4.320 -0.000 0.000 0.271 6 K C 0.377 177.034 176.600 0.095 0.000 1.013 6 K CA -0.230 56.107 56.287 0.083 0.000 0.943 6 K CB 0.572 33.283 32.500 0.352 0.000 0.998 6 K HN 0.188 nan 8.250 nan 0.000 0.468 7 H N 0.891 120.097 119.070 0.226 0.000 2.509 7 H HA 0.233 4.788 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 -0.205 55.990 56.048 0.246 0.000 1.373 7 H CB 0.593 30.403 29.762 0.080 0.000 1.555 7 H HN 0.394 nan 8.280 nan 0.000 0.586 8 F N 2.011 122.291 119.950 0.551 0.000 2.691 8 F HA 0.220 4.747 4.527 -0.000 0.000 0.371 8 F C -0.222 175.804 175.800 0.377 0.000 1.159 8 F CA -0.264 58.062 58.000 0.544 0.000 1.174 8 F CB -0.162 39.131 39.000 0.488 0.000 1.419 8 F HN 0.287 nan 8.300 nan 0.000 0.514 9 L N 3.108 124.380 121.223 0.081 0.000 2.362 9 L HA 0.270 4.610 4.340 -0.000 0.000 0.204 9 L C 0.158 176.950 176.870 -0.129 0.000 1.060 9 L CA 0.161 55.011 54.840 0.016 0.000 0.827 9 L CB -0.031 42.023 42.059 -0.009 0.000 1.027 9 L HN 0.297 nan 8.230 nan 0.000 0.474 10 K N -1.075 119.149 120.400 -0.293 0.000 2.536 10 K HA 0.356 4.676 4.320 -0.000 0.000 0.269 10 K C 0.144 176.515 176.600 -0.382 0.000 0.965 10 K CA -0.773 55.239 56.287 -0.457 0.000 0.860 10 K CB 2.104 34.118 32.500 -0.809 0.000 1.423 10 K HN -0.181 nan 8.250 nan 0.000 0.438 11 L N 1.003 122.032 121.223 -0.325 0.000 2.141 11 L HA -0.074 4.265 4.340 -0.000 0.000 0.209 11 L C 1.935 178.789 176.870 -0.025 0.000 1.094 11 L CA 1.124 55.889 54.840 -0.125 0.000 0.763 11 L CB -0.351 41.650 42.059 -0.096 0.000 0.908 11 L HN 0.604 nan 8.230 nan 0.000 0.437 12 L N -0.270 120.856 121.223 -0.162 0.000 2.633 12 L HA -0.148 4.192 4.340 -0.000 0.000 0.235 12 L C 0.960 177.731 176.870 -0.165 0.000 1.163 12 L CA 0.306 55.067 54.840 -0.131 0.000 0.859 12 L CB -0.412 41.549 42.059 -0.163 0.000 0.973 12 L HN 0.228 nan 8.230 nan 0.000 0.451 13 D N -0.539 119.710 120.400 -0.252 0.000 2.328 13 D HA 0.097 4.737 4.640 -0.000 0.000 0.226 13 D C -0.157 175.689 176.300 -0.756 0.000 1.066 13 D CA 0.554 54.277 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 4.810 4.527 -0.001 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 -0.848 113.807 114.554 0.167 0.000 2.868 15 T HA 0.240 4.590 4.350 -0.000 0.000 0.292 15 T C -2.144 172.629 174.700 0.121 0.000 1.028 15 T CA -1.622 60.534 62.100 0.092 0.000 1.059 15 T CB 1.260 70.154 68.868 0.044 0.000 0.991 15 T HN 0.264 nan 8.240 nan 0.000 0.531 16 P HA -0.106 nan 4.420 nan 0.000 0.216 16 P C 1.663 179.022 177.300 0.099 0.000 1.150 16 P CA 1.569 64.717 63.100 0.080 0.000 0.843 16 P CB -0.270 31.467 31.700 0.062 0.000 0.787 17 A N -0.368 122.505 122.820 0.089 0.000 1.933 17 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 17 A C 2.152 179.816 177.584 0.132 0.000 1.175 17 A CA 1.633 53.725 52.037 0.093 0.000 0.628 17 A CB -1.100 17.938 19.000 0.063 0.000 0.814 17 A HN 0.179 nan 8.150 nan 0.000 0.444 18 E N -0.815 119.475 120.200 0.151 0.000 2.072 18 E HA -0.166 4.183 4.350 -0.000 0.000 0.191 18 E C 1.958 178.774 176.600 0.360 0.000 0.985 18 E CA 1.157 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 1.646 123.005 121.223 0.227 0.000 2.079 19 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 19 L C 1.772 178.703 176.870 0.101 0.000 1.081 19 L CA 1.674 56.592 54.840 0.130 0.000 0.752 19 L CB -0.373 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 -0.157 4.582 4.740 -0.000 0.000 0.181 20 N C 1.925 177.498 175.510 0.104 0.000 1.016 20 N CA 1.145 54.270 53.050 0.125 0.000 0.870 20 N CB 0.209 38.776 38.487 0.133 0.000 0.979 20 N HN 0.434 nan 8.380 nan 0.000 0.431 21 S N 0.675 116.457 115.700 0.136 0.000 2.368 21 S HA -0.059 4.411 4.470 -0.000 0.000 0.224 21 S C 1.928 176.556 174.600 0.046 0.000 1.029 21 S CA 0.524 58.804 58.200 0.134 0.000 0.988 21 S CB -0.182 63.176 63.200 0.263 0.000 0.838 21 S HN 0.181 nan 8.310 nan 0.000 0.462 22 L N 1.266 122.492 121.223 0.006 0.000 2.017 22 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 22 L C 2.148 178.930 176.870 -0.145 0.000 1.073 22 L CA 1.530 56.250 54.840 -0.201 0.000 0.745 22 L CB -0.963 40.932 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 -0.251 4.088 4.340 -0.000 0.000 0.210 23 L C 2.628 179.485 176.870 -0.023 0.000 1.081 23 L CA 1.780 56.603 54.840 -0.027 0.000 0.752 23 L CB -0.721 41.368 42.059 0.051 0.000 0.896 23 L HN 0.492 nan 8.230 nan 0.000 0.433 24 Q N -1.198 118.596 119.800 -0.009 0.000 2.079 24 Q HA -0.222 4.117 4.340 -0.000 0.000 0.200 24 Q C 2.239 178.213 176.000 -0.042 0.000 0.974 24 Q CA 1.613 57.409 55.803 -0.013 0.000 0.840 24 Q CB -0.167 28.577 28.738 0.011 0.000 0.898 24 Q HN 0.433 nan 8.270 nan 0.000 0.430 25 L N 0.726 121.911 121.223 -0.065 0.000 2.046 25 L HA -0.086 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 2.204 56.992 54.840 -0.087 0.000 0.747 25 L CB -0.882 41.100 42.059 -0.127 0.000 0.896 25 L HN 0.220 nan 8.230 nan 0.000 0.432 26 A N -0.206 122.541 122.820 -0.120 0.000 1.883 26 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 26 A C 2.479 180.002 177.584 -0.101 0.000 1.186 26 A CA 2.083 54.052 52.037 -0.114 0.000 0.624 26 A CB -1.309 17.621 19.000 -0.117 0.000 0.822 26 A HN 0.607 nan 8.150 nan 0.000 0.444 27 A N -0.388 122.379 122.820 -0.089 0.000 1.933 27 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 27 A C 2.138 179.660 177.584 -0.102 0.000 1.175 27 A CA 2.029 54.008 52.037 -0.097 0.000 0.628 27 A CB -0.433 18.531 19.000 -0.061 0.000 0.814 27 A HN 0.603 nan 8.150 nan 0.000 0.444 28 K N -0.790 119.562 120.400 -0.080 0.000 2.001 28 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 28 K C 1.786 178.341 176.600 -0.076 0.000 1.048 28 K CA 1.354 57.600 56.287 -0.068 0.000 0.932 28 K CB -0.315 32.155 32.500 -0.050 0.000 0.715 28 K HN 0.264 nan 8.250 nan 0.000 0.437 29 L N 2.174 123.351 121.223 -0.076 0.000 2.079 29 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 29 L C 2.450 179.277 176.870 -0.072 0.000 1.081 29 L CA 1.714 56.518 54.840 -0.059 0.000 0.752 29 L CB -0.658 41.369 42.059 -0.053 0.000 0.896 29 L HN 0.257 nan 8.230 nan 0.000 0.433 30 K N -0.750 119.537 120.400 -0.188 0.000 2.002 30 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 30 K C 2.070 178.524 176.600 -0.244 0.000 1.048 30 K CA 1.412 57.426 56.287 -0.454 0.000 0.930 30 K CB -0.146 31.929 32.500 -0.708 0.000 0.714 30 K HN 0.264 nan 8.250 nan 0.000 0.438 31 A N 1.300 124.018 122.820 -0.171 0.000 1.933 31 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 31 A C 1.637 179.181 177.584 -0.067 0.000 1.175 31 A CA 2.122 54.096 52.037 -0.106 0.000 0.628 31 A CB -0.650 18.299 19.000 -0.085 0.000 0.814 31 A HN 0.437 nan 8.150 nan 0.000 0.444 32 D N -0.722 119.644 120.400 -0.056 0.000 2.144 32 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 32 D C 1.931 178.221 176.300 -0.018 0.000 0.984 32 D CA 1.409 55.390 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 0.539 nan 8.370 nan 0.000 0.465 33 K N 0.600 120.993 120.400 -0.011 0.000 2.097 33 K HA -0.080 4.239 4.320 -0.000 0.000 0.205 33 K C 1.738 178.344 176.600 0.010 0.000 1.050 33 K CA 0.915 57.212 56.287 0.016 0.000 0.938 33 K CB 0.193 32.731 32.500 0.062 0.000 0.718 33 K HN -0.008 nan 8.250 nan 0.000 0.442 34 K N -0.187 120.208 120.400 -0.008 0.000 2.097 34 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 34 K C 1.997 178.590 176.600 -0.011 0.000 1.050 34 K CA 1.270 57.552 56.287 -0.008 0.000 0.938 34 K CB 0.044 32.528 32.500 -0.026 0.000 0.718 34 K HN -0.017 nan 8.250 nan 0.000 0.442 35 S N -0.391 115.299 115.700 -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 0.840 59.032 58.200 -0.014 0.000 0.936 35 S CB 0.167 63.355 63.200 -0.019 0.000 0.766 35 S HN 0.628 nan 8.310 nan 0.000 0.528 36 G N 1.592 110.389 108.800 -0.004 0.000 2.162 36 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 36 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 36 G C 0.514 175.414 174.900 -0.000 0.000 0.976 36 G CA 0.312 45.412 45.100 0.000 0.000 0.655 36 G HN 0.405 nan 8.290 nan 0.000 0.533 37 K N 0.791 121.189 120.400 -0.004 0.000 2.596 37 K HA 0.184 4.504 4.320 -0.000 0.000 0.211 37 K C 0.617 177.215 176.600 -0.003 0.000 1.046 37 K CA -0.199 56.085 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 0.713 nan 8.250 nan 0.000 0.486 38 E N 2.193 122.394 120.200 0.001 0.000 2.265 38 E HA -0.036 4.314 4.350 -0.000 0.000 0.272 38 E C -0.744 175.860 176.600 0.006 0.000 1.067 38 E CA 0.049 56.451 56.400 0.002 0.000 0.900 38 E CB 0.456 30.161 29.700 0.008 0.000 1.017 38 E HN 0.113 nan 8.360 nan 0.000 0.431 39 E N 3.473 123.676 120.200 0.004 0.000 2.130 39 E HA 0.303 4.653 4.350 -0.000 0.000 0.284 39 E C -1.040 175.568 176.600 0.012 0.000 1.018 39 E CA -0.649 55.756 56.400 0.008 0.000 0.817 39 E CB 0.926 30.630 29.700 0.006 0.000 1.078 39 E HN 0.587 nan 8.360 nan 0.000 0.396 40 A N 4.690 127.521 122.820 0.019 0.000 2.520 40 A HA 0.048 4.367 4.320 -0.000 0.000 0.245 40 A C 0.591 178.193 177.584 0.030 0.000 1.072 40 A CA 0.072 52.126 52.037 0.027 0.000 0.761 40 A CB 0.549 19.570 19.000 0.036 0.000 1.004 40 A HN 0.715 nan 8.150 nan 0.000 0.499 41 K N 1.386 121.806 120.400 0.033 0.000 2.424 41 K HA 0.323 4.643 4.320 -0.000 0.000 0.198 41 K C 0.805 177.442 176.600 0.062 0.000 1.190 41 K CA 0.624 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 1.866 123.127 121.223 0.064 0.000 2.715 42 L HA 0.184 4.524 4.340 -0.000 0.000 0.238 42 L C -0.158 176.768 176.870 0.093 0.000 1.212 42 L CA -0.168 54.724 54.840 0.088 0.000 1.017 42 L CB -0.355 41.754 42.059 0.084 0.000 1.269 42 L HN -0.020 nan 8.230 nan 0.000 0.452 43 T N 0.928 115.530 114.554 0.080 0.000 2.905 43 T HA 0.158 4.508 4.350 -0.000 0.000 0.299 43 T C 1.277 176.028 174.700 0.084 0.000 1.024 43 T CA 1.180 63.327 62.100 0.078 0.000 1.151 43 T CB 0.749 69.654 68.868 0.061 0.000 0.987 43 T HN 0.713 nan 8.240 nan 0.000 0.535 44 G N 2.801 111.653 108.800 0.087 0.000 2.155 44 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 44 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 44 G C 0.110 175.067 174.900 0.096 0.000 0.983 44 G CA -0.084 45.065 45.100 0.082 0.000 0.676 44 G HN 0.580 nan 8.290 nan 0.000 0.528 45 K N 0.748 121.219 120.400 0.119 0.000 2.156 45 K HA 0.393 4.713 4.320 -0.000 0.000 0.271 45 K C -0.085 176.614 176.600 0.166 0.000 0.995 45 K CA -0.622 55.750 56.287 0.141 0.000 0.890 45 K CB 0.937 33.535 32.500 0.163 0.000 1.073 45 K HN 0.242 nan 8.250 nan 0.000 0.454 46 N N 2.808 121.615 118.700 0.178 0.000 2.400 46 N HA 0.445 5.184 4.740 -0.000 0.000 0.288 46 N C -0.390 175.368 175.510 0.415 0.000 1.024 46 N CA -0.464 52.734 53.050 0.248 0.000 0.894 46 N CB 1.633 40.194 38.487 0.123 0.000 1.173 46 N HN 0.370 nan 8.380 nan 0.000 0.487 47 I N 1.159 121.982 120.570 0.421 0.000 2.436 47 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 47 I C 0.084 176.234 176.117 0.054 0.000 1.010 47 I CA -0.891 60.596 61.300 0.312 0.000 1.098 47 I CB 1.841 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 7.438 129.993 122.820 -0.441 0.000 2.316 48 A HA 0.796 5.116 4.320 -0.000 0.000 0.284 48 A C -0.527 176.914 177.584 -0.239 0.000 1.115 48 A CA -0.328 51.316 52.037 -0.656 0.000 0.812 48 A CB 0.474 18.811 19.000 -1.105 0.000 1.064 48 A HN 0.731 nan 8.150 nan 0.000 0.489 49 L N 3.652 124.817 121.223 -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 0.838 43.079 42.059 0.304 0.000 1.219 49 L HN 0.595 nan 8.230 nan 0.000 0.441 50 I N 2.783 123.288 120.570 -0.109 0.000 2.436 50 I HA 0.146 4.316 4.170 -0.000 0.000 0.289 50 I C -0.565 175.374 176.117 -0.297 0.000 1.083 50 I CA 0.305 61.544 61.300 -0.102 0.000 1.372 50 I CB 0.330 38.338 38.000 0.014 0.000 1.408 50 I HN 0.341 nan 8.210 nan 0.000 0.516 51 F N 5.416 125.276 119.950 -0.151 0.000 2.427 51 F HA 0.302 4.828 4.527 -0.001 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 1.357 40.403 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 4.435 4.350 -0.000 0.000 0.200 52 E C 0.086 176.687 176.600 0.000 0.000 0.995 52 E CA 0.338 56.744 56.400 0.010 0.000 0.915 52 E CB 0.638 30.395 29.700 0.094 0.000 0.930 52 E HN 0.507 nan 8.360 nan 0.000 0.496 53 K N 0.980 121.322 120.400 -0.097 0.000 2.238 53 K HA 0.210 4.530 4.320 -0.000 0.000 0.239 53 K C -0.471 176.182 176.600 0.088 0.000 0.987 53 K CA -0.852 55.388 56.287 -0.078 0.000 0.857 53 K CB 1.322 33.680 32.500 -0.237 0.000 1.154 53 K HN -0.135 nan 8.250 nan 0.000 0.439 54 D N 0.548 120.991 120.400 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 54.571 54.000 0.083 0.000 0.927 54 D CB 1.277 42.109 40.800 0.054 0.000 1.150 54 D HN 0.281 nan 8.370 nan 0.000 0.458 55 S N -1.362 114.351 115.700 0.021 0.000 2.579 55 S HA 0.277 4.747 4.470 -0.000 0.000 0.290 55 S C -0.037 174.514 174.600 -0.081 0.000 1.123 55 S CA -0.573 57.634 58.200 0.011 0.000 0.894 55 S CB 1.298 64.562 63.200 0.107 0.000 1.095 55 S HN 0.338 nan 8.310 nan 0.000 0.450 56 T N 3.995 118.531 114.554 -0.031 0.000 3.234 56 T HA 0.199 4.549 4.350 -0.000 0.000 0.235 56 T C 1.803 176.486 174.700 -0.028 0.000 0.971 56 T CA 0.221 62.290 62.100 -0.052 0.000 1.292 56 T CB -0.301 68.557 68.868 -0.016 0.000 0.994 56 T HN 0.570 nan 8.240 nan 0.000 0.412 57 R N 1.144 121.659 120.500 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 2.159 58.282 56.100 0.039 0.000 0.925 57 R CB -1.033 29.303 30.300 0.060 0.000 0.842 57 R HN 0.284 nan 8.270 nan 0.000 0.430 58 T N 0.747 115.395 114.554 0.157 0.000 2.665 58 T HA -0.248 4.102 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 1.967 64.246 62.100 0.298 0.000 1.151 58 T CB -0.302 68.823 68.868 0.428 0.000 0.862 58 T HN 0.270 nan 8.240 nan 0.000 0.438 59 R N 0.877 121.473 120.500 0.160 0.000 2.070 59 R HA -0.041 4.298 4.340 -0.000 0.000 0.232 59 R C 2.502 178.788 176.300 -0.024 0.000 1.138 59 R CA 2.006 58.059 56.100 -0.080 0.000 0.936 59 R CB -1.305 28.597 30.300 -0.664 0.000 0.839 59 R HN 0.392 nan 8.270 nan 0.000 0.429 60 C N 0.347 119.602 119.300 -0.075 0.000 2.413 60 C HA -0.054 4.405 4.460 -0.000 0.000 0.276 60 C C 2.860 177.815 174.990 -0.058 0.000 1.248 60 C CA 1.346 60.322 59.018 -0.070 0.000 1.742 60 C CB -1.069 26.634 27.740 -0.062 0.000 2.017 60 C HN 0.658 nan 8.230 nan 0.000 0.481 61 S N 0.350 116.021 115.700 -0.049 0.000 2.359 61 S HA -0.174 4.295 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 1.662 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 1.895 121.798 119.950 -0.080 0.000 2.171 62 F HA -0.067 4.460 4.527 -0.001 0.000 0.300 62 F C 2.513 178.201 175.800 -0.188 0.000 1.090 62 F CA 1.051 58.994 58.000 -0.094 0.000 1.293 62 F CB -0.269 38.754 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 4.158 4.350 -0.000 0.000 0.191 63 E C 2.441 178.703 176.600 -0.564 0.000 0.991 63 E CA 1.522 57.695 56.400 -0.378 0.000 0.802 63 E CB -0.885 28.666 29.700 -0.249 0.000 0.759 63 E HN 0.296 nan 8.360 nan 0.000 0.447 64 V N 1.354 121.135 119.914 -0.223 0.000 2.358 64 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 64 V C 2.235 178.262 176.094 -0.111 0.000 1.047 64 V CA 2.094 64.350 62.300 -0.073 0.000 1.035 64 V CB -0.381 31.426 31.823 -0.027 0.000 0.658 64 V HN 0.280 nan 8.190 nan 0.000 0.452 65 A N -0.030 122.681 122.820 -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 0.906 nan 8.150 nan 0.000 0.446 66 A N -1.339 121.381 122.820 -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 1.026 121.344 120.300 0.029 0.000 2.274 67 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 67 Y C 2.124 178.032 175.900 0.013 0.000 1.145 67 Y CA 0.864 58.980 58.100 0.026 0.000 1.203 67 Y CB -0.725 37.745 38.460 0.018 0.000 0.984 67 Y HN 0.342 nan 8.280 nan 0.000 0.533 68 D N -0.581 119.904 120.400 0.142 0.000 2.117 68 D HA -0.139 4.500 4.640 -0.000 0.000 0.198 68 D C 1.756 178.091 176.300 0.058 0.000 0.982 68 D CA 1.081 55.127 54.000 0.077 0.000 0.828 68 D CB -0.288 40.532 40.800 0.032 0.000 0.967 68 D HN 0.233 nan 8.370 nan 0.000 0.464 69 Q N -0.382 119.446 119.800 0.045 0.000 2.466 69 Q HA 0.207 4.546 4.340 -0.000 0.000 0.210 69 Q C 0.871 176.911 176.000 0.067 0.000 0.961 69 Q CA 0.557 56.383 55.803 0.038 0.000 0.953 69 Q CB -0.127 28.617 28.738 0.010 0.000 1.011 69 Q HN 0.321 nan 8.270 nan 0.000 0.516 70 G N -1.392 107.465 108.800 0.095 0.000 2.143 70 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 70 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 70 G C 0.139 175.115 174.900 0.128 0.000 0.991 70 G CA 0.198 45.361 45.100 0.104 0.000 0.689 70 G HN 0.632 nan 8.290 nan 0.000 0.522 71 A N -0.841 122.068 122.820 0.148 0.000 2.282 71 A HA 0.950 5.270 4.320 -0.000 0.000 0.319 71 A C 0.421 178.143 177.584 0.230 0.000 1.121 71 A CA -0.300 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 -0.859 119.778 120.500 0.229 0.000 2.828 72 R HA 0.728 5.068 4.340 -0.000 0.000 0.264 72 R C -1.043 175.415 176.300 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 32.253 30.300 0.240 0.000 1.163 72 R HN 0.445 nan 8.270 nan 0.000 0.494 73 V N 0.250 120.335 119.914 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 3.701 118.386 114.554 0.218 0.000 2.864 74 T HA 0.341 4.691 4.350 -0.000 0.000 0.299 74 T C -1.221 173.583 174.700 0.173 0.000 1.011 74 T CA -0.179 62.045 62.100 0.205 0.000 0.975 74 T CB 0.495 69.508 68.868 0.243 0.000 0.962 74 T HN 0.512 nan 8.240 nan 0.000 0.448 75 Y N 5.615 125.960 120.300 0.075 0.000 2.425 75 Y HA 0.441 4.991 4.550 -0.001 0.000 0.347 75 Y C -0.838 175.102 175.900 0.068 0.000 0.976 75 Y CA -1.618 56.523 58.100 0.068 0.000 1.190 75 Y CB 0.320 38.800 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 3.916 112.173 108.800 -0.905 0.000 2.683 77 G HA2 0.306 4.265 3.960 -0.000 0.000 0.260 77 G HA3 0.306 4.265 3.960 -0.000 0.000 0.260 77 G C -2.240 172.561 174.900 -0.166 0.000 1.238 77 G CA -0.685 44.012 45.100 -0.672 0.000 0.934 77 G HN 0.435 nan 8.290 nan 0.000 0.534 78 P HA 0.119 nan 4.420 nan 0.000 0.264 78 P C -0.345 176.974 177.300 0.033 0.000 1.229 78 P CA 0.303 63.432 63.100 0.050 0.000 0.780 78 P CB 0.365 32.123 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 -1.447 61.777 63.200 0.040 0.000 1.315 79 S HN 0.936 nan 8.310 nan 0.000 0.683 80 G N 1.656 110.453 108.800 -0.005 0.000 4.187 80 G HA2 0.270 4.229 3.960 -0.000 0.000 0.174 80 G HA3 0.270 4.229 3.960 -0.000 0.000 0.174 80 G C -0.005 174.890 174.900 -0.008 0.000 0.947 80 G CA 0.483 45.576 45.100 -0.011 0.000 0.940 80 G HN 0.833 nan 8.290 nan 0.000 0.410 81 S N 0.449 116.140 115.700 -0.015 0.000 2.718 81 S HA 0.440 4.910 4.470 -0.000 0.000 0.292 81 S C 0.813 175.412 174.600 -0.002 0.000 1.125 81 S CA -0.576 57.618 58.200 -0.009 0.000 1.013 81 S CB 1.275 64.464 63.200 -0.018 0.000 1.192 81 S HN 0.130 nan 8.310 nan 0.000 0.535 82 Q N -0.045 119.750 119.800 -0.007 0.000 2.389 82 Q HA 0.074 4.413 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 0.304 56.098 55.803 -0.016 0.000 0.908 82 Q CB -0.512 28.210 28.738 -0.026 0.000 1.002 82 Q HN 0.612 nan 8.270 nan 0.000 0.493 83 I N 1.291 121.852 120.570 -0.016 0.000 2.567 83 I HA -0.114 4.055 4.170 -0.000 0.000 0.257 83 I C 1.912 178.078 176.117 0.082 0.000 1.184 83 I CA 1.202 62.499 61.300 -0.005 0.000 1.451 83 I CB -0.662 37.347 38.000 0.016 0.000 1.089 83 I HN 0.127 nan 8.210 nan 0.000 0.441 84 G N -0.224 108.630 108.800 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 0.270 175.326 174.900 0.259 0.000 1.140 84 G CA 1.366 46.550 45.100 0.140 0.000 0.760 84 G HN 0.664 nan 8.290 nan 0.000 0.583 85 H N -2.152 116.921 119.070 0.005 0.000 6.223 85 H HA -0.024 4.532 4.556 -0.000 0.000 0.881 85 H C -0.001 175.320 175.328 -0.011 0.000 1.981 85 H CA 0.575 56.618 56.048 -0.008 0.000 1.408 85 H CB -0.514 29.239 29.762 -0.015 0.000 4.658 85 H HN 0.361 nan 8.280 nan 0.000 0.682 86 K N 2.476 122.852 120.400 -0.041 0.000 2.343 86 K HA 0.046 4.366 4.320 -0.000 0.000 0.168 86 K C -0.659 175.880 176.600 -0.103 0.000 1.857 86 K CA 0.234 56.497 56.287 -0.041 0.000 1.014 86 K CB 1.056 33.544 32.500 -0.019 0.000 1.735 86 K HN 0.519 nan 8.250 nan 0.000 0.527 87 E N 0.503 120.579 120.200 -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 1.732 176.203 174.600 -0.216 0.000 1.318 88 S CA -0.417 57.649 58.200 -0.224 0.000 1.056 88 S CB 0.287 63.383 63.200 -0.174 0.000 0.853 88 S HN 0.514 nan 8.310 nan 0.000 0.505 89 I N 2.187 122.651 120.570 -0.177 0.000 2.361 89 I HA -0.125 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 1.517 62.737 61.300 -0.133 0.000 1.413 89 I CB -1.229 36.716 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 4.108 4.320 -0.000 0.000 0.208 90 K C 1.690 178.126 176.600 -0.274 0.000 1.048 90 K CA 2.106 58.184 56.287 -0.350 0.000 0.928 90 K CB 0.010 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 -0.184 120.093 120.400 -0.204 0.000 2.117 91 D HA -0.101 4.538 4.640 -0.000 0.000 0.198 91 D C 1.837 178.078 176.300 -0.097 0.000 0.982 91 D CA 1.334 55.249 54.000 -0.142 0.000 0.828 91 D CB -0.542 40.185 40.800 -0.122 0.000 0.967 91 D HN 0.224 nan 8.370 nan 0.000 0.464 92 T N 0.900 115.393 114.554 -0.102 0.000 2.720 92 T HA -0.166 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 1.641 63.700 62.100 -0.069 0.000 1.144 92 T CB -0.311 68.510 68.868 -0.078 0.000 0.864 92 T HN 0.207 nan 8.240 nan 0.000 0.444 93 A N 1.882 124.668 122.820 -0.056 0.000 1.845 93 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 93 A C 2.343 179.932 177.584 0.008 0.000 1.195 93 A CA 1.557 53.578 52.037 -0.026 0.000 0.616 93 A CB -0.593 18.407 19.000 0.001 0.000 0.832 93 A HN 0.425 nan 8.150 nan 0.000 0.443 94 R N -0.751 119.753 120.500 0.006 0.000 2.159 94 R HA -0.083 4.257 4.340 -0.000 0.000 0.237 94 R C 1.943 178.256 176.300 0.022 0.000 1.131 94 R CA 1.284 57.399 56.100 0.025 0.000 0.982 94 R CB -0.487 29.814 30.300 0.003 0.000 0.868 94 R HN 0.430 nan 8.270 nan 0.000 0.453 95 V N 1.116 121.037 119.914 0.012 0.000 2.273 95 V HA -0.176 3.944 4.120 -0.000 0.000 0.242 95 V C 2.248 178.383 176.094 0.069 0.000 1.035 95 V CA 1.461 63.779 62.300 0.028 0.000 1.013 95 V CB -0.323 31.510 31.823 0.016 0.000 0.652 95 V HN 0.251 nan 8.190 nan 0.000 0.452 96 L N 0.558 121.832 121.223 0.085 0.000 2.127 96 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 96 L C 2.580 179.567 176.870 0.196 0.000 1.089 96 L CA 1.672 56.621 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 -0.323 108.535 108.800 0.096 0.000 2.448 97 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 97 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 97 G C 1.692 176.635 174.900 0.071 0.000 1.127 97 G CA 0.172 45.317 45.100 0.076 0.000 0.766 97 G HN 0.189 nan 8.290 nan 0.000 0.552 98 R N -0.414 120.122 120.500 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 2.800 99 M HA 0.128 4.608 4.480 -0.000 0.000 0.257 99 M C -0.022 176.093 176.300 -0.307 0.000 1.309 99 M CA 0.588 55.781 55.300 -0.178 0.000 1.202 99 M CB 0.271 32.699 32.600 -0.286 0.000 1.273 99 M HN -0.156 nan 8.290 nan 0.000 0.528 100 Y N 0.562 120.873 120.300 0.018 0.000 2.458 100 Y HA 0.156 4.706 4.550 -0.000 0.000 0.322 100 Y C 1.020 176.928 175.900 0.013 0.000 1.259 100 Y CA -0.690 57.423 58.100 0.023 0.000 1.302 100 Y CB 0.548 39.015 38.460 0.011 0.000 1.314 100 Y HN 0.003 nan 8.280 nan 0.000 0.509 101 D N -0.100 120.425 120.400 0.208 0.000 2.366 101 D HA 0.210 4.849 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 54.677 54.000 0.121 0.000 0.868 101 D CB 0.837 41.728 40.800 0.151 0.000 0.953 101 D HN 0.675 nan 8.370 nan 0.000 0.514 102 G N 0.290 109.107 108.800 0.029 0.000 2.673 102 G HA2 0.579 4.539 3.960 -0.000 0.000 0.292 102 G HA3 0.579 4.539 3.960 -0.000 0.000 0.292 102 G C -1.609 173.089 174.900 -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 0.822 120.998 120.570 -0.656 0.000 2.569 103 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 103 I C -0.436 175.451 176.117 -0.384 0.000 1.088 103 I CA -0.789 60.268 61.300 -0.404 0.000 1.047 103 I CB 2.472 40.295 38.000 -0.296 0.000 1.237 103 I HN 0.358 nan 8.210 nan 0.000 0.421 104 Q N 4.993 124.678 119.800 -0.191 0.000 2.235 104 Q HA 0.377 4.717 4.340 -0.000 0.000 0.256 104 Q C -2.046 173.836 176.000 -0.196 0.000 0.951 104 Q CA -0.545 55.143 55.803 -0.192 0.000 0.890 104 Q CB 2.559 30.950 28.738 -0.580 0.000 1.279 104 Q HN 0.606 nan 8.270 nan 0.000 0.444 105 Y N 2.376 122.500 120.300 -0.293 0.000 2.354 105 Y HA 0.444 4.994 4.550 -0.001 0.000 0.330 105 Y C -1.333 174.363 175.900 -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 -0.528 175.054 176.300 -1.196 0.000 0.961 106 R CA 0.094 55.609 56.100 -0.975 0.000 0.862 106 R CB 1.359 31.133 30.300 -0.876 0.000 1.144 106 R HN 0.949 nan 8.270 nan 0.000 0.447 107 G N 2.001 110.358 108.800 -0.738 0.000 2.450 107 G HA2 0.146 4.106 3.960 -0.000 0.000 0.273 107 G HA3 0.146 4.106 3.960 -0.000 0.000 0.273 107 G C -1.837 172.938 174.900 -0.207 0.000 1.221 107 G CA -0.627 44.200 45.100 -0.454 0.000 0.900 107 G HN 0.354 nan 8.290 nan 0.000 0.483 108 Y N 1.423 121.791 120.300 0.112 0.000 2.593 108 Y HA 0.559 5.108 4.550 -0.001 0.000 0.331 108 Y C 0.800 176.747 175.900 0.079 0.000 0.986 108 Y CA -0.030 58.109 58.100 0.066 0.000 1.262 108 Y CB 1.158 39.637 38.460 0.031 0.000 1.098 108 Y HN 1.492 nan 8.280 nan 0.000 0.506 109 G N 2.517 111.423 108.800 0.176 0.000 3.190 109 G HA2 -0.190 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 2.474 178.498 176.000 0.040 0.000 0.980 110 Q CA 2.360 58.223 55.803 0.100 0.000 0.869 110 Q CB 0.045 28.875 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 57.656 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 0.238 nan 8.360 nan 0.000 0.451 112 I N 0.879 121.413 120.570 -0.060 0.000 2.091 112 I HA -0.230 3.939 4.170 -0.000 0.000 0.239 112 I C 2.487 178.407 176.117 -0.327 0.000 1.061 112 I CA 1.148 62.342 61.300 -0.177 0.000 1.317 112 I CB -1.284 36.605 38.000 -0.185 0.000 1.031 112 I HN 0.103 nan 8.210 nan 0.000 0.401 113 V N 0.828 120.544 119.914 -0.329 0.000 2.626 113 V HA -0.222 3.897 4.120 -0.000 0.000 0.252 113 V C 2.415 178.381 176.094 -0.213 0.000 1.067 113 V CA 1.691 63.795 62.300 -0.328 0.000 1.081 113 V CB -0.341 31.439 31.823 -0.072 0.000 0.686 113 V HN 0.425 nan 8.190 nan 0.000 0.468 114 E N -0.685 119.432 120.200 -0.139 0.000 2.072 114 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 114 E C 2.214 178.739 176.600 -0.124 0.000 0.982 114 E CA 1.680 58.003 56.400 -0.128 0.000 0.803 114 E CB -0.242 29.415 29.700 -0.072 0.000 0.755 114 E HN 0.564 nan 8.360 nan 0.000 0.453 115 T N 1.638 116.146 114.554 -0.077 0.000 2.788 115 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 115 T C 1.816 176.534 174.700 0.029 0.000 1.044 115 T CA 0.666 62.780 62.100 0.024 0.000 1.139 115 T CB -0.177 68.707 68.868 0.026 0.000 0.867 115 T HN 0.016 nan 8.240 nan 0.000 0.454 116 L N 1.230 122.381 121.223 -0.119 0.000 2.083 116 L HA 0.066 4.405 4.340 -0.000 0.000 0.209 116 L C 2.505 179.276 176.870 -0.166 0.000 1.083 116 L CA 1.694 56.443 54.840 -0.152 0.000 0.752 116 L CB -0.776 41.109 42.059 -0.290 0.000 0.899 116 L HN 0.220 nan 8.230 nan 0.000 0.433 117 A N -1.265 121.388 122.820 -0.278 0.000 1.968 117 A HA -0.134 4.185 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 1.274 53.019 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 -1.275 118.789 120.200 -0.226 0.000 2.051 118 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 118 E C 1.535 177.922 176.600 -0.357 0.000 0.991 118 E CA 1.569 57.780 56.400 -0.315 0.000 0.799 118 E CB -0.250 29.123 29.700 -0.546 0.000 0.748 118 E HN 0.820 nan 8.360 nan 0.000 0.449 119 Y N -0.301 119.959 120.300 -0.066 0.000 2.490 119 Y HA 0.147 4.697 4.550 -0.001 0.000 0.285 119 Y C 2.126 178.002 175.900 -0.040 0.000 1.117 119 Y CA 0.502 58.574 58.100 -0.048 0.000 1.262 119 Y CB -0.044 38.382 38.460 -0.058 0.000 1.043 119 Y HN 0.027 nan 8.280 nan 0.000 0.553 120 A N 0.048 122.909 122.820 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 1.005 53.061 52.037 0.031 0.000 0.635 120 A CB -0.278 18.702 19.000 -0.034 0.000 0.810 120 A HN 0.390 nan 8.150 nan 0.000 0.445 121 R N -2.075 118.451 120.500 0.043 0.000 3.953 121 R HA -0.163 4.177 4.340 -0.000 0.000 0.340 121 R C -0.297 176.019 176.300 0.026 0.000 1.195 121 R CA 1.032 57.162 56.100 0.050 0.000 0.929 121 R CB -2.576 27.758 30.300 0.055 0.000 1.402 121 R HN 0.959 nan 8.270 nan 0.000 0.540 122 V N -4.199 115.697 119.914 -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 2.261 34.005 31.823 -0.132 0.000 1.045 122 V HN -0.205 nan 8.190 nan 0.000 0.432 123 P HA 0.245 nan 4.420 nan 0.000 0.264 123 P C -0.750 176.204 177.300 -0.578 0.000 1.193 123 P CA 0.296 63.185 63.100 -0.351 0.000 0.763 123 P CB 0.613 32.136 31.700 -0.296 0.000 0.810 124 V N 5.000 124.804 119.914 -0.184 0.000 2.448 124 V HA 0.402 4.521 4.120 -0.000 0.000 0.295 124 V C -0.445 175.496 176.094 -0.255 0.000 1.025 124 V CA -0.516 61.521 62.300 -0.438 0.000 0.859 124 V CB 1.285 32.906 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 0.429 5.088 4.660 -0.001 0.000 0.326 125 W C 0.053 176.688 176.519 0.193 0.000 1.049 125 W CA -1.362 56.136 57.345 0.254 0.000 1.220 125 W CB 1.242 30.876 29.460 0.291 0.000 1.373 125 W HN 0.530 nan 8.180 nan 0.000 0.507 126 N N 0.993 119.979 118.700 0.476 0.000 2.415 126 N HA 0.199 4.939 4.740 -0.000 0.000 0.246 126 N C 1.092 176.803 175.510 0.335 0.000 1.078 126 N CA 0.089 53.338 53.050 0.331 0.000 0.942 126 N CB 1.045 39.702 38.487 0.283 0.000 1.140 126 N HN 0.578 nan 8.380 nan 0.000 0.501 127 G N 2.620 111.518 108.800 0.163 0.000 2.598 127 G HA2 0.148 4.107 3.960 -0.000 0.000 0.215 127 G HA3 0.148 4.107 3.960 -0.000 0.000 0.215 127 G C 0.278 175.254 174.900 0.128 0.000 1.131 127 G CA 0.310 45.486 45.100 0.127 0.000 0.785 127 G HN 0.661 nan 8.290 nan 0.000 0.539 128 L N -1.691 119.571 121.223 0.065 0.000 5.602 128 L HA 0.174 4.513 4.340 -0.000 0.000 0.233 128 L C -1.025 175.791 176.870 -0.090 0.000 1.128 128 L CA -0.241 54.550 54.840 -0.081 0.000 0.716 128 L CB -0.021 41.794 42.059 -0.407 0.000 1.411 128 L HN 0.097 nan 8.230 nan 0.000 0.183 129 T N 1.640 116.186 114.554 -0.013 0.000 2.858 129 T HA 0.456 4.806 4.350 -0.000 0.000 0.285 129 T C 0.630 175.302 174.700 -0.047 0.000 1.052 129 T CA -0.136 61.976 62.100 0.020 0.000 1.009 129 T CB 1.513 70.467 68.868 0.144 0.000 1.241 129 T HN 0.738 nan 8.240 nan 0.000 0.542 130 N N 0.575 119.258 118.700 -0.030 0.000 2.244 130 N HA -0.038 4.702 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 1.296 54.307 53.050 -0.065 0.000 0.866 130 N CB -0.008 38.474 38.487 -0.010 0.000 0.980 130 N HN 0.537 nan 8.380 nan 0.000 0.430 131 E N -1.123 118.959 120.200 -0.197 0.000 2.162 131 E HA 0.206 4.556 4.350 -0.000 0.000 0.193 131 E C -0.123 176.004 176.600 -0.789 0.000 0.953 131 E CA 0.498 56.593 56.400 -0.509 0.000 0.849 131 E CB 0.157 29.476 29.700 -0.636 0.000 0.810 131 E HN 0.122 nan 8.360 nan 0.000 0.470 132 F N -1.171 118.785 119.950 0.011 0.000 2.639 132 F HA 0.510 5.037 4.527 -0.000 0.000 0.339 132 F C 0.091 175.957 175.800 0.110 0.000 1.071 132 F CA -0.943 57.076 58.000 0.031 0.000 0.994 132 F CB 1.410 40.419 39.000 0.014 0.000 1.341 132 F HN -0.116 nan 8.300 nan 0.000 0.498 133 H N 1.420 120.623 119.070 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 53.949 56.048 0.141 0.000 1.336 133 H CB 0.550 30.354 29.762 0.070 0.000 2.276 133 H HN 0.160 nan 8.280 nan 0.000 0.535 134 P HA -0.145 nan 4.420 nan 0.000 0.217 134 P C 1.658 179.095 177.300 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 -0.522 114.218 114.554 0.310 0.000 2.759 135 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 135 T C 2.042 176.693 174.700 -0.082 0.000 1.042 135 T CA 1.912 64.107 62.100 0.159 0.000 1.140 135 T CB -0.539 68.459 68.868 0.216 0.000 0.864 135 T HN 0.081 nan 8.240 nan 0.000 0.455 136 Q N 0.360 119.964 119.800 -0.326 0.000 2.030 136 Q HA -0.036 4.303 4.340 -0.000 0.000 0.204 136 Q C 2.140 178.043 176.000 -0.163 0.000 0.986 136 Q CA 1.494 57.081 55.803 -0.359 0.000 0.843 136 Q CB -0.685 27.629 28.738 -0.708 0.000 0.904 136 Q HN 0.352 nan 8.270 nan 0.000 0.420 137 L N 0.154 121.294 121.223 -0.137 0.000 2.127 137 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 137 L C 2.307 179.127 176.870 -0.084 0.000 1.089 137 L CA 1.412 56.196 54.840 -0.094 0.000 0.757 137 L CB -1.183 40.820 42.059 -0.093 0.000 0.899 137 L HN 0.401 nan 8.230 nan 0.000 0.434 138 L N -0.584 120.606 121.223 -0.056 0.000 1.989 138 L HA -0.242 4.097 4.340 -0.000 0.000 0.211 138 L C 2.794 179.614 176.870 -0.084 0.000 1.071 138 L CA 1.484 56.282 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 -0.090 122.675 122.820 -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 2.079 54.071 52.037 -0.076 0.000 0.624 139 A CB -0.643 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 -0.305 120.053 120.400 -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 1.029 54.982 54.000 -0.079 0.000 0.839 140 D CB -0.374 40.441 40.800 0.025 0.000 0.948 140 D HN 0.274 nan 8.370 nan 0.000 0.460 141 L N 0.551 121.714 121.223 -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 1.043 55.822 54.840 -0.101 0.000 0.745 141 L CB -0.888 41.017 42.059 -0.256 0.000 0.894 141 L HN 0.050 nan 8.230 nan 0.000 0.432 142 L N -1.279 119.978 121.223 0.057 0.000 2.046 142 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 142 L C 2.340 179.248 176.870 0.063 0.000 1.077 142 L CA 2.096 56.986 54.840 0.084 0.000 0.747 142 L CB -0.916 41.157 42.059 0.024 0.000 0.896 142 L HN 0.281 nan 8.230 nan 0.000 0.432 143 T N -0.531 114.026 114.554 0.004 0.000 2.788 143 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 143 T C 1.914 176.611 174.700 -0.006 0.000 1.044 143 T CA 1.943 64.043 62.100 -0.001 0.000 1.139 143 T CB -0.237 68.566 68.868 -0.109 0.000 0.867 143 T HN 0.316 nan 8.240 nan 0.000 0.454 144 M N 0.724 120.252 119.600 -0.119 0.000 2.175 144 M HA -0.111 4.368 4.480 -0.000 0.000 0.264 144 M C 2.612 178.997 176.300 0.140 0.000 1.063 144 M CA 1.402 56.570 55.300 -0.221 0.000 1.119 144 M CB -0.345 32.059 32.600 -0.326 0.000 1.377 144 M HN 0.265 nan 8.290 nan 0.000 0.415 145 Q N 0.590 120.483 119.800 0.156 0.000 2.123 145 Q HA -0.169 4.170 4.340 -0.000 0.000 0.199 145 Q C 1.490 177.528 176.000 0.063 0.000 0.966 145 Q CA 1.286 57.122 55.803 0.056 0.000 0.845 145 Q CB 0.132 28.900 28.738 0.050 0.000 0.907 145 Q HN 0.541 nan 8.270 nan 0.000 0.439 146 E N -0.818 119.445 120.200 0.106 0.000 2.274 146 E HA -0.136 4.213 4.350 -0.000 0.000 0.194 146 E C 1.505 178.132 176.600 0.045 0.000 0.996 146 E CA 0.548 56.988 56.400 0.067 0.000 0.840 146 E CB 0.100 29.848 29.700 0.080 0.000 0.772 146 E HN 0.512 nan 8.360 nan 0.000 0.491 147 H N -0.807 118.321 119.070 0.096 0.000 2.575 147 H HA 0.205 4.761 4.556 -0.000 0.000 0.267 147 H C 0.311 175.720 175.328 0.134 0.000 0.966 147 H CA 0.365 56.494 56.048 0.134 0.000 1.165 147 H CB 0.798 30.695 29.762 0.224 0.000 1.433 147 H HN 0.007 nan 8.280 nan 0.000 0.544 148 L N 2.471 123.824 121.223 0.217 0.000 2.488 148 L HA 0.300 4.639 4.340 -0.000 0.000 0.250 148 L C -2.628 174.263 176.870 0.035 0.000 1.280 148 L CA -1.720 53.191 54.840 0.118 0.000 0.929 148 L CB 1.880 44.035 42.059 0.159 0.000 1.200 148 L HN -0.090 nan 8.230 nan 0.000 0.495 149 P HA 0.214 nan 4.420 nan 0.000 0.274 149 P C 0.834 178.110 177.300 -0.040 0.000 1.237 149 P CA 0.257 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 0.016 108.782 108.800 -0.056 0.000 2.168 150 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 150 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 150 G C -0.105 174.760 174.900 -0.058 0.000 0.997 150 G CA 0.040 45.108 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 5.008 4.320 -0.000 0.000 0.257 151 K C 0.450 176.943 176.600 -0.179 0.000 0.946 151 K CA 0.027 56.263 56.287 -0.086 0.000 0.823 151 K CB 2.045 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 2.319 125.059 122.820 -0.134 0.000 2.366 152 A HA 0.253 4.573 4.320 -0.000 0.000 0.249 152 A C 0.692 178.186 177.584 -0.151 0.000 1.084 152 A CA -0.088 51.844 52.037 -0.174 0.000 0.794 152 A CB -0.029 18.944 19.000 -0.045 0.000 1.034 152 A HN 0.651 nan 8.150 nan 0.000 0.491 153 F N 0.968 120.946 119.950 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 -0.401 38.622 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 0.204 0.000 2.520 154 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 154 N C 0.911 176.480 175.510 0.097 0.000 1.068 154 N CA 1.048 54.177 53.050 0.131 0.000 0.911 154 N CB -0.487 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 0.027 176.676 176.600 0.082 0.000 1.049 155 E CA 0.007 56.443 56.400 0.060 0.000 0.870 155 E CB 0.281 29.998 29.700 0.028 0.000 0.944 155 E HN 0.422 nan 8.360 nan 0.000 0.492 156 M N 0.489 120.171 119.600 0.137 0.000 2.404 156 M HA 0.243 4.723 4.480 -0.000 0.000 0.338 156 M C -0.428 175.979 176.300 0.178 0.000 1.150 156 M CA -0.188 55.223 55.300 0.185 0.000 1.016 156 M CB 2.182 34.971 32.600 0.315 0.000 1.672 156 M HN -0.275 nan 8.290 nan 0.000 0.448 157 T N 3.616 118.265 114.554 0.158 0.000 2.772 157 T HA 0.553 4.903 4.350 -0.000 0.000 0.288 157 T C -1.175 173.651 174.700 0.211 0.000 0.994 157 T CA -0.529 61.657 62.100 0.143 0.000 0.951 157 T CB 0.759 69.678 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 1.283 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 5.561 125.615 119.914 0.233 0.000 2.483 159 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 159 V C -1.172 175.083 176.094 0.268 0.000 1.035 159 V CA -0.543 61.882 62.300 0.208 0.000 0.896 159 V CB 1.462 33.391 31.823 0.177 0.000 0.986 159 V HN 0.693 nan 8.190 nan 0.000 0.447 160 Y N 4.515 124.875 120.300 0.100 0.000 2.447 160 Y HA 0.732 5.282 4.550 -0.000 0.000 0.325 160 Y C 0.248 176.219 175.900 0.119 0.000 0.976 160 Y CA -0.556 57.594 58.100 0.082 0.000 1.280 160 Y CB 0.824 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 3.825 126.487 122.820 -0.264 0.000 2.249 161 A HA 0.860 5.180 4.320 -0.000 0.000 0.281 161 A C 0.848 178.193 177.584 -0.399 0.000 1.127 161 A CA 0.316 52.273 52.037 -0.135 0.000 0.833 161 A CB -0.436 18.632 19.000 0.114 0.000 1.140 161 A HN 1.804 nan 8.150 nan 0.000 0.502 162 G N -0.651 108.097 108.800 -0.087 0.000 2.587 162 G HA2 0.005 3.965 3.960 -0.000 0.000 0.212 162 G HA3 0.005 3.965 3.960 -0.000 0.000 0.212 162 G C -0.405 174.466 174.900 -0.048 0.000 1.327 162 G CA 0.248 45.340 45.100 -0.014 0.000 0.898 162 G HN 1.408 nan 8.290 nan 0.000 0.551 163 D N 1.109 121.569 120.400 0.099 0.000 2.357 163 D HA 0.538 5.177 4.640 -0.000 0.000 0.265 163 D C 1.331 177.782 176.300 0.251 0.000 1.334 163 D CA 1.060 55.123 54.000 0.105 0.000 0.984 163 D CB 0.388 41.254 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 1.630 179.254 177.584 0.067 0.000 1.172 164 A CA 0.364 52.541 52.037 0.234 0.000 0.786 164 A CB -0.143 18.980 19.000 0.205 0.000 0.804 164 A HN 0.591 nan 8.150 nan 0.000 0.479 165 R N 0.398 120.923 120.500 0.043 0.000 2.468 165 R HA 0.129 4.469 4.340 -0.000 0.000 0.280 165 R C 0.256 176.522 176.300 -0.057 0.000 0.963 165 R CA -0.053 56.037 56.100 -0.016 0.000 1.083 165 R CB -0.721 29.578 30.300 -0.002 0.000 1.200 165 R HN 0.452 nan 8.270 nan 0.000 0.541 166 N N 0.913 119.588 118.700 -0.042 0.000 2.366 166 N HA -0.077 4.662 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 52.947 53.050 -0.066 0.000 0.964 166 N CB 0.142 38.623 38.487 -0.011 0.000 1.167 166 N HN 0.229 nan 8.380 nan 0.000 0.568 167 N N -0.535 118.088 118.700 -0.129 0.000 2.205 167 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 167 N C 1.020 176.461 175.510 -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 0.391 nan 8.380 nan 0.000 0.429 168 M N 0.892 120.426 119.600 -0.110 0.000 2.200 168 M HA 0.048 4.527 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 0.989 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 0.652 109.186 108.800 -0.444 0.000 2.433 169 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 169 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 169 G C 1.473 176.193 174.900 -0.300 0.000 1.186 169 G CA 0.665 45.464 45.100 -0.501 0.000 0.779 169 G HN 0.374 nan 8.290 nan 0.000 0.543 170 N N 0.873 119.446 118.700 -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 1.351 54.323 53.050 -0.130 0.000 0.853 170 N CB -0.401 37.883 38.487 -0.338 0.000 1.008 170 N HN 0.200 nan 8.380 nan 0.000 0.424 171 S N 0.596 116.296 115.700 0.000 0.000 2.402 171 S HA 0.005 4.475 4.470 -0.000 0.000 0.229 171 S C 1.934 176.485 174.600 -0.082 0.000 1.021 171 S CA 0.661 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 0.679 120.152 119.600 -0.212 0.000 2.080 172 M HA -0.070 4.410 4.480 -0.000 0.000 0.260 172 M C 1.978 178.194 176.300 -0.140 0.000 1.068 172 M CA 1.254 56.412 55.300 -0.237 0.000 1.109 172 M CB -1.473 30.915 32.600 -0.354 0.000 1.342 172 M HN 0.262 nan 8.290 nan 0.000 0.405 173 L N 0.444 121.602 121.223 -0.108 0.000 2.013 173 L HA -0.213 4.127 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 1.845 56.647 54.840 -0.063 0.000 0.753 173 L CB -0.911 41.127 42.059 -0.034 0.000 0.890 173 L HN 0.384 nan 8.230 nan 0.000 0.432 174 E N -1.050 119.136 120.200 -0.022 0.000 2.077 174 E HA -0.240 4.110 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 1.110 57.485 56.400 -0.042 0.000 0.800 174 E CB -0.247 29.418 29.700 -0.059 0.000 0.746 174 E HN 0.542 nan 8.360 nan 0.000 0.452 175 A N 1.738 124.508 122.820 -0.085 0.000 1.865 175 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 175 A C 2.442 179.957 177.584 -0.115 0.000 1.191 175 A CA 1.972 53.937 52.037 -0.120 0.000 0.623 175 A CB -0.774 18.135 19.000 -0.152 0.000 0.826 175 A HN 0.303 nan 8.150 nan 0.000 0.444 176 A N -0.246 122.521 122.820 -0.088 0.000 1.902 176 A HA 0.146 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 -1.074 17.901 19.000 -0.043 0.000 0.818 176 A HN 1.200 nan 8.150 nan 0.000 0.443 177 A N -1.333 121.464 122.820 -0.039 0.000 2.024 177 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 177 A C 1.859 179.432 177.584 -0.019 0.000 1.164 177 A CA 1.724 53.746 52.037 -0.026 0.000 0.643 177 A CB -0.318 18.664 19.000 -0.030 0.000 0.806 177 A HN 0.420 nan 8.150 nan 0.000 0.451 178 L N -1.133 120.072 121.223 -0.030 0.000 2.590 178 L HA 0.088 4.428 4.340 -0.000 0.000 0.227 178 L C 2.128 178.990 176.870 -0.014 0.000 1.099 178 L CA 1.867 56.697 54.840 -0.016 0.000 0.872 178 L CB 0.286 42.333 42.059 -0.019 0.000 1.088 178 L HN 0.563 nan 8.230 nan 0.000 0.479 179 T N -6.296 108.239 114.554 -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 -0.187 0.000 1.127 179 T HN 0.167 nan 8.240 nan 0.000 0.514 180 G N 1.931 110.760 108.800 0.048 0.000 2.160 180 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.251 180 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.251 180 G C -0.027 174.922 174.900 0.082 0.000 1.008 180 G CA 0.188 45.325 45.100 0.062 0.000 0.724 180 G HN 0.659 nan 8.290 nan 0.000 0.514 181 L N 0.267 121.536 121.223 0.077 0.000 2.483 181 L HA 0.242 4.582 4.340 -0.000 0.000 0.276 181 L C 0.906 177.819 176.870 0.071 0.000 1.213 181 L CA -0.031 54.868 54.840 0.099 0.000 0.843 181 L CB 0.449 42.550 42.059 0.071 0.000 1.107 181 L HN 0.202 nan 8.230 nan 0.000 0.487 182 D N 3.445 123.896 120.400 0.086 0.000 2.517 182 D HA 0.154 4.794 4.640 -0.000 0.000 0.220 182 D C -0.250 176.088 176.300 0.063 0.000 1.158 182 D CA -0.092 53.946 54.000 0.063 0.000 0.992 182 D CB 0.063 40.903 40.800 0.067 0.000 1.058 182 D HN 0.246 nan 8.370 nan 0.000 0.516 183 L N 3.447 124.692 121.223 0.037 0.000 2.416 183 L HA 0.285 4.625 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 0.062 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 4.534 125.065 120.500 0.051 0.000 2.502 184 R HA 0.384 4.724 4.340 -0.000 0.000 0.298 184 R C -1.510 174.833 176.300 0.073 0.000 1.018 184 R CA -0.914 55.212 56.100 0.044 0.000 0.899 184 R CB 1.745 32.086 30.300 0.069 0.000 1.181 184 R HN 0.326 nan 8.270 nan 0.000 0.444 185 L N 4.120 125.352 121.223 0.014 0.000 2.287 185 L HA 0.277 4.617 4.340 -0.000 0.000 0.280 185 L C -0.469 176.434 176.870 0.056 0.000 1.055 185 L CA -0.352 54.522 54.840 0.058 0.000 0.863 185 L CB 1.663 43.687 42.059 -0.058 0.000 1.245 185 L HN 0.359 nan 8.230 nan 0.000 0.432 186 V N 3.764 123.759 119.914 0.134 0.000 2.372 186 V HA 0.782 4.902 4.120 -0.000 0.000 0.261 186 V C 0.436 176.632 176.094 0.170 0.000 1.055 186 V CA -0.165 62.259 62.300 0.206 0.000 0.930 186 V CB 0.438 32.410 31.823 0.248 0.000 1.031 186 V HN 0.813 nan 8.190 nan 0.000 0.479 187 A N 7.659 130.568 122.820 0.148 0.000 2.606 187 A HA 0.918 5.237 4.320 -0.000 0.000 0.293 187 A C -3.087 174.407 177.584 -0.150 0.000 1.082 187 A CA -1.528 50.374 52.037 -0.225 0.000 0.685 187 A CB 2.079 21.130 19.000 0.085 0.000 1.284 187 A HN 0.497 nan 8.150 nan 0.000 0.408 188 P HA 0.052 nan 4.420 nan 0.000 0.269 188 P C 0.228 177.185 177.300 -0.571 0.000 1.215 188 P CA 0.236 63.138 63.100 -0.330 0.000 0.780 188 P CB 0.893 32.410 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 2.032 177.570 176.000 -0.769 0.000 0.981 189 Q CA 2.056 56.924 55.803 -1.559 0.000 0.856 189 Q CB -0.592 27.453 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 1.839 179.320 177.584 -0.172 0.000 1.164 190 A CA 1.342 53.229 52.037 -0.250 0.000 0.643 190 A CB -0.411 18.472 19.000 -0.195 0.000 0.806 190 A HN 0.577 nan 8.150 nan 0.000 0.451 191 C N -1.359 117.838 119.300 -0.172 0.000 2.780 191 C HA 0.228 4.688 4.460 -0.000 0.000 0.287 191 C C 0.139 175.213 174.990 0.140 0.000 1.288 191 C CA -1.633 57.358 59.018 -0.045 0.000 1.713 191 C CB -1.745 25.943 27.740 -0.086 0.000 1.955 191 C HN 0.618 nan 8.230 nan 0.000 0.613 192 W N 3.238 124.494 121.300 -0.072 0.000 2.170 192 W HA 0.291 4.952 4.660 0.001 0.000 0.336 192 W C -1.854 174.637 176.519 -0.047 0.000 1.283 192 W CA -2.458 54.857 57.345 -0.050 0.000 1.224 192 W CB -0.488 28.950 29.460 -0.038 0.000 1.132 192 W HN 0.096 nan 8.180 nan 0.000 0.571 193 P HA -0.037 nan 4.420 nan 0.000 0.269 193 P C -0.237 177.097 177.300 0.058 0.000 1.215 193 P CA -0.132 62.995 63.100 0.044 0.000 0.780 193 P CB 0.670 32.357 31.700 -0.022 0.000 0.898 194 E N 0.988 121.202 120.200 0.023 0.000 2.558 194 E HA 0.001 4.351 4.350 -0.000 0.000 0.255 194 E C 1.267 177.884 176.600 0.028 0.000 0.968 194 E CA -0.121 56.295 56.400 0.025 0.000 0.939 194 E CB 0.389 30.091 29.700 0.004 0.000 0.921 194 E HN 0.436 nan 8.360 nan 0.000 0.477 195 A N 4.883 127.729 122.820 0.042 0.000 1.978 195 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 195 A C 2.135 179.731 177.584 0.019 0.000 1.170 195 A CA 1.810 53.868 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 -0.654 122.177 122.820 0.019 0.000 1.940 196 A HA -0.057 4.262 4.320 -0.000 0.000 0.219 196 A C 2.100 179.693 177.584 0.014 0.000 1.176 196 A CA 1.768 53.814 52.037 0.015 0.000 0.631 196 A CB -0.493 18.517 19.000 0.016 0.000 0.814 196 A HN 0.635 nan 8.150 nan 0.000 0.446 197 L N -0.399 120.836 121.223 0.020 0.000 2.179 197 L HA -0.022 4.317 4.340 -0.000 0.000 0.208 197 L C 2.354 179.228 176.870 0.007 0.000 1.096 197 L CA 1.422 56.278 54.840 0.026 0.000 0.779 197 L CB -0.343 41.745 42.059 0.049 0.000 0.922 197 L HN 0.145 nan 8.230 nan 0.000 0.443 198 V N -0.779 119.131 119.914 -0.007 0.000 2.295 198 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 198 V C 2.476 178.554 176.094 -0.025 0.000 1.049 198 V CA 2.292 64.574 62.300 -0.030 0.000 1.024 198 V CB -1.098 30.697 31.823 -0.047 0.000 0.648 198 V HN 0.496 nan 8.190 nan 0.000 0.447 199 T N -0.629 113.917 114.554 -0.014 0.000 2.684 199 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 199 T C 1.904 176.598 174.700 -0.010 0.000 1.036 199 T CA 2.070 64.163 62.100 -0.011 0.000 1.148 199 T CB -0.234 68.633 68.868 -0.002 0.000 0.863 199 T HN 0.646 nan 8.240 nan 0.000 0.436 200 E N -0.345 119.851 120.200 -0.007 0.000 2.051 200 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 200 E C 2.323 178.915 176.600 -0.013 0.000 0.991 200 E CA 1.322 57.717 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 0.466 nan 8.360 nan 0.000 0.449 201 C N 0.470 119.761 119.300 -0.014 0.000 2.435 201 C HA 0.011 4.471 4.460 -0.000 0.000 0.279 201 C C 2.700 177.677 174.990 -0.022 0.000 1.321 201 C CA 0.531 59.537 59.018 -0.019 0.000 1.752 201 C CB -1.013 26.715 27.740 -0.021 0.000 1.959 201 C HN 0.449 nan 8.230 nan 0.000 0.500 202 R N 1.204 121.690 120.500 -0.023 0.000 2.066 202 R HA -0.086 4.253 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 1.610 57.696 56.100 -0.023 0.000 0.955 202 R CB -0.410 29.873 30.300 -0.028 0.000 0.851 202 R HN 0.447 nan 8.270 nan 0.000 0.432 203 A N 1.109 123.922 122.820 -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 1.389 53.421 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 -1.188 120.029 121.223 -0.009 0.000 2.109 204 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 204 L C 3.083 179.951 176.870 -0.003 0.000 1.086 204 L CA 0.805 55.641 54.840 -0.007 0.000 0.760 204 L CB -0.463 41.589 42.059 -0.013 0.000 0.910 204 L HN 0.445 nan 8.230 nan 0.000 0.437 205 A N -0.346 122.470 122.820 -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 -0.502 18.494 19.000 -0.007 0.000 0.822 205 A HN 0.443 nan 8.150 nan 0.000 0.443 206 Q N -0.692 119.111 119.800 0.004 0.000 2.135 206 Q HA -0.236 4.103 4.340 -0.000 0.000 0.204 206 Q C 2.306 178.313 176.000 0.011 0.000 0.981 206 Q CA 1.572 57.379 55.803 0.008 0.000 0.856 206 Q CB -0.237 28.503 28.738 0.003 0.000 0.902 206 Q HN 0.714 nan 8.270 nan 0.000 0.425 207 Q N 0.194 120.000 119.800 0.009 0.000 2.135 207 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 207 Q C 1.334 177.345 176.000 0.017 0.000 0.981 207 Q CA 0.814 56.623 55.803 0.011 0.000 0.856 207 Q CB -0.050 28.693 28.738 0.008 0.000 0.902 207 Q HN 0.405 nan 8.270 nan 0.000 0.425 208 N N -1.144 117.569 118.700 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 1.184 39.693 38.487 0.037 0.000 0.976 208 N HN 0.382 nan 8.380 nan 0.000 0.475 209 G N -0.244 108.575 108.800 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 0.408 175.331 174.900 0.037 0.000 0.986 209 G CA 0.000 45.120 45.100 0.034 0.000 0.651 209 G HN 0.547 nan 8.290 nan 0.000 0.523 210 G N -0.770 108.051 108.800 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 -0.551 174.361 174.900 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 -1.554 117.154 118.700 0.013 0.000 2.827 211 N HA 0.143 4.883 4.740 -0.000 0.000 0.248 211 N C -1.650 173.854 175.510 -0.010 0.000 1.074 211 N CA -0.550 52.500 53.050 0.000 0.000 1.042 211 N CB 1.241 39.730 38.487 0.003 0.000 1.684 211 N HN 0.344 nan 8.380 nan 0.000 0.542 212 I N 2.442 122.995 120.570 -0.029 0.000 2.306 212 I HA 0.246 4.415 4.170 -0.000 0.000 0.288 212 I C 0.086 176.158 176.117 -0.075 0.000 1.036 212 I CA -0.272 60.997 61.300 -0.052 0.000 1.221 212 I CB 1.228 39.189 38.000 -0.065 0.000 1.385 212 I HN 0.326 nan 8.210 nan 0.000 0.472 213 T N 7.319 121.831 114.554 -0.071 0.000 2.767 213 T HA 0.537 4.886 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 1.131 69.975 68.868 -0.040 0.000 0.923 213 T HN 0.128 nan 8.240 nan 0.000 0.468 214 L N 2.881 123.919 121.223 -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 -0.123 54.370 54.840 -0.577 0.000 0.814 214 L CB 2.040 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 0.603 115.098 114.554 -0.098 0.000 3.159 215 T HA 0.260 4.610 4.350 -0.000 0.000 0.343 215 T C 0.362 175.316 174.700 0.424 0.000 1.364 215 T CA -0.443 61.796 62.100 0.231 0.000 1.102 215 T CB 0.994 69.939 68.868 0.128 0.000 1.263 215 T HN 0.757 nan 8.240 nan 0.000 0.477 216 E N 1.452 121.948 120.200 0.492 0.000 2.358 216 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 216 E C -0.153 176.646 176.600 0.332 0.000 1.010 216 E CA 0.185 56.841 56.400 0.428 0.000 0.856 216 E CB 0.234 30.097 29.700 0.273 0.000 0.795 216 E HN 0.493 nan 8.360 nan 0.000 0.504 217 D N 0.125 120.658 120.400 0.222 0.000 2.317 217 D HA 0.014 4.654 4.640 -0.000 0.000 0.252 217 D C 0.952 177.323 176.300 0.119 0.000 1.174 217 D CA -0.129 53.947 54.000 0.127 0.000 0.866 217 D CB 1.610 42.466 40.800 0.094 0.000 1.127 217 D HN -0.275 nan 8.370 nan 0.000 0.467 218 V N 4.355 124.297 119.914 0.046 0.000 2.307 218 V HA -0.171 3.948 4.120 -0.000 0.000 0.245 218 V C 2.367 178.490 176.094 0.048 0.000 1.045 218 V CA 1.968 64.290 62.300 0.037 0.000 1.024 218 V CB -0.917 30.864 31.823 -0.069 0.000 0.651 218 V HN 0.731 nan 8.190 nan 0.000 0.449 219 A N 1.338 124.174 122.820 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 2.371 54.425 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 0.733 nan 8.150 nan 0.000 0.444 220 K N -0.818 119.611 120.400 0.049 0.000 2.365 220 K HA 0.141 4.461 4.320 -0.000 0.000 0.197 220 K C 1.752 178.387 176.600 0.057 0.000 1.042 220 K CA 1.025 57.342 56.287 0.049 0.000 0.987 220 K CB -0.347 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 1.923 110.767 108.800 0.073 0.000 2.404 221 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.213 221 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.213 221 G C 1.622 176.571 174.900 0.081 0.000 1.189 221 G CA 0.894 46.044 45.100 0.083 0.000 0.796 221 G HN 0.218 nan 8.290 nan 0.000 0.532 222 V N -0.709 119.255 119.914 0.083 0.000 2.913 222 V HA 0.092 4.212 4.120 -0.000 0.000 0.260 222 V C 1.101 177.233 176.094 0.064 0.000 1.098 222 V CA 1.058 63.408 62.300 0.083 0.000 1.121 222 V CB -0.836 31.036 31.823 0.082 0.000 0.714 222 V HN 0.387 nan 8.190 nan 0.000 0.487 223 E N 1.502 121.733 120.200 0.052 0.000 2.585 223 E HA 0.251 4.601 4.350 -0.000 0.000 0.252 223 E C 1.330 177.952 176.600 0.035 0.000 0.981 223 E CA 0.804 57.228 56.400 0.039 0.000 0.943 223 E CB -0.206 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 0.330 175.240 174.900 0.016 0.000 0.976 224 G CA 0.144 45.254 45.100 0.017 0.000 0.655 224 G HN 0.876 nan 8.290 nan 0.000 0.533 225 A N -0.031 122.806 122.820 0.028 0.000 2.498 225 A HA 0.494 4.814 4.320 -0.000 0.000 0.239 225 A C 1.213 178.773 177.584 -0.041 0.000 1.068 225 A CA 0.905 52.963 52.037 0.035 0.000 0.766 225 A CB 0.300 19.346 19.000 0.078 0.000 1.003 225 A HN 0.272 nan 8.150 nan 0.000 0.497 226 D N 0.312 120.655 120.400 -0.095 0.000 2.271 226 D HA 0.120 4.759 4.640 -0.000 0.000 0.206 226 D C -0.629 175.232 176.300 -0.732 0.000 0.967 226 D CA 1.349 55.107 54.000 -0.403 0.000 0.867 226 D CB 0.153 40.694 40.800 -0.431 0.000 0.960 226 D HN 0.492 nan 8.370 nan 0.000 0.509 227 F N 0.694 120.694 119.950 0.084 0.000 2.561 227 F HA 0.349 4.876 4.527 -0.001 0.000 0.313 227 F C -0.076 175.796 175.800 0.121 0.000 1.126 227 F CA -1.033 57.016 58.000 0.082 0.000 0.918 227 F CB 1.907 40.950 39.000 0.072 0.000 1.199 227 F HN -0.326 nan 8.300 nan 0.000 0.444 228 I N 3.263 124.023 120.570 0.316 0.000 2.392 228 I HA 0.307 4.477 4.170 -0.000 0.000 0.295 228 I C -0.995 175.286 176.117 0.273 0.000 0.985 228 I CA -0.927 60.563 61.300 0.316 0.000 1.221 228 I CB 1.306 39.519 38.000 0.355 0.000 1.366 228 I HN 0.514 nan 8.210 nan 0.000 0.467 229 Y N 4.249 124.617 120.300 0.112 0.000 2.477 229 Y HA 0.633 5.182 4.550 -0.001 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 -0.021 0.000 1.033 229 Y CB 2.098 40.608 38.460 0.084 0.000 1.245 229 Y HN 0.666 nan 8.280 nan 0.000 0.455 230 T N 3.042 117.801 114.554 0.342 0.000 2.731 230 T HA 0.505 4.855 4.350 -0.000 0.000 0.300 230 T C -2.254 172.399 174.700 -0.079 0.000 1.283 230 T CA -0.380 61.758 62.100 0.064 0.000 1.005 230 T CB 1.761 70.754 68.868 0.208 0.000 1.420 230 T HN 0.692 nan 8.240 nan 0.000 0.503 231 D N -0.126 120.231 120.400 -0.071 0.000 2.615 231 D HA 0.438 5.077 4.640 -0.000 0.000 0.267 231 D C -0.379 175.978 176.300 0.096 0.000 1.236 231 D CA -0.197 53.731 54.000 -0.120 0.000 0.839 231 D CB 1.715 42.585 40.800 0.116 0.000 1.380 231 D HN 0.579 nan 8.370 nan 0.000 0.433 232 V N 0.406 120.421 119.914 0.168 0.000 2.928 232 V HA 0.037 4.157 4.120 -0.000 0.000 0.307 232 V C 1.151 177.367 176.094 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 1.946 123.335 121.300 0.148 0.000 2.518 233 W HA 0.249 4.909 4.660 -0.000 0.000 0.273 233 W C 0.583 176.898 176.519 -0.341 0.000 1.247 233 W CA -0.092 57.210 57.345 -0.073 0.000 1.288 233 W CB -0.592 28.851 29.460 -0.029 0.000 1.107 233 W HN 0.465 nan 8.180 nan 0.000 0.586 234 V N 1.141 120.772 119.914 -0.472 0.000 2.448 234 V HA 0.296 4.416 4.120 -0.000 0.000 0.295 234 V C 0.362 176.338 176.094 -0.197 0.000 1.025 234 V CA -0.760 61.187 62.300 -0.588 0.000 0.859 234 V CB 1.499 32.472 31.823 -1.416 0.000 0.988 234 V HN -0.260 nan 8.190 nan 0.000 0.431 235 S N 4.600 120.242 115.700 -0.097 0.000 2.669 235 S HA 0.538 5.008 4.470 -0.000 0.000 0.270 235 S C 0.138 174.745 174.600 0.013 0.000 1.225 235 S CA -0.680 57.516 58.200 -0.007 0.000 0.991 235 S CB 0.791 63.977 63.200 -0.022 0.000 0.987 235 S HN 0.658 nan 8.310 nan 0.000 0.552 236 M N 1.902 121.515 119.600 0.021 0.000 2.260 236 M HA 0.195 4.675 4.480 -0.000 0.000 0.348 236 M C 1.449 177.748 176.300 -0.002 0.000 1.342 236 M CA 1.073 56.383 55.300 0.017 0.000 1.040 236 M CB -0.382 32.197 32.600 -0.036 0.000 1.810 236 M HN 1.100 nan 8.290 nan 0.000 0.453 237 G N 2.328 111.172 108.800 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 -0.035 174.946 174.900 0.133 0.000 1.006 237 G CA -0.278 44.931 45.100 0.181 0.000 0.620 237 G HN 0.669 nan 8.290 nan 0.000 0.511 238 E N 0.987 121.219 120.200 0.053 0.000 2.373 238 E HA 0.553 4.903 4.350 -0.000 0.000 0.263 238 E C 0.819 177.432 176.600 0.022 0.000 1.073 238 E CA -0.079 56.326 56.400 0.009 0.000 0.894 238 E CB 1.070 30.732 29.700 -0.064 0.000 1.008 238 E HN 0.690 nan 8.360 nan 0.000 0.420 239 A N 2.390 125.218 122.820 0.014 0.000 2.498 239 A HA -0.041 4.279 4.320 -0.000 0.000 0.239 239 A C 1.202 178.822 177.584 0.059 0.000 1.068 239 A CA 0.010 52.071 52.037 0.040 0.000 0.766 239 A CB 0.424 19.441 19.000 0.028 0.000 1.003 239 A HN 0.666 nan 8.150 nan 0.000 0.497 240 K N 0.614 121.092 120.400 0.130 0.000 2.211 240 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 240 K C 1.254 178.010 176.600 0.260 0.000 1.047 240 K CA 1.881 58.319 56.287 0.252 0.000 0.935 240 K CB 0.006 32.634 32.500 0.213 0.000 0.728 240 K HN 0.800 nan 8.250 nan 0.000 0.452 241 E N 0.559 120.845 120.200 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 0.929 57.403 56.400 0.123 0.000 0.811 241 E CB 0.035 29.779 29.700 0.072 0.000 0.746 241 E HN 0.091 nan 8.360 nan 0.000 0.466 242 K N -0.438 119.977 120.400 0.026 0.000 2.211 242 K HA -0.171 4.148 4.320 -0.000 0.000 0.204 242 K C 1.812 178.379 176.600 -0.055 0.000 1.047 242 K CA 0.944 57.195 56.287 -0.059 0.000 0.935 242 K CB -0.500 31.903 32.500 -0.162 0.000 0.728 242 K HN 0.336 nan 8.250 nan 0.000 0.452 243 W N 1.178 122.482 121.300 0.006 0.000 2.318 243 W HA -0.278 4.381 4.660 -0.001 0.000 0.313 243 W C 2.485 178.916 176.519 -0.146 0.000 1.221 243 W CA 1.625 58.940 57.345 -0.051 0.000 1.266 243 W CB -0.393 29.046 29.460 -0.036 0.000 1.150 243 W HN 0.136 nan 8.180 nan 0.000 0.496 244 A N 0.688 123.641 122.820 0.222 0.000 1.933 244 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 244 A C 1.832 179.454 177.584 0.063 0.000 1.175 244 A CA 2.075 54.220 52.037 0.180 0.000 0.628 244 A CB -0.965 18.214 19.000 0.298 0.000 0.814 244 A HN 0.576 nan 8.150 nan 0.000 0.444 245 E N -1.411 118.807 120.200 0.030 0.000 2.170 245 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 245 E C 1.930 178.481 176.600 -0.083 0.000 0.981 245 E CA 0.198 56.586 56.400 -0.020 0.000 0.830 245 E CB -0.230 29.454 29.700 -0.025 0.000 0.775 245 E HN 0.313 nan 8.360 nan 0.000 0.470 246 R N 0.836 121.275 120.500 -0.101 0.000 2.092 246 R HA 0.047 4.387 4.340 -0.000 0.000 0.231 246 R C 2.310 178.465 176.300 -0.241 0.000 1.119 246 R CA 0.852 56.852 56.100 -0.167 0.000 0.970 246 R CB -0.439 29.766 30.300 -0.158 0.000 0.864 246 R HN 0.349 nan 8.270 nan 0.000 0.440 247 I N 0.663 121.147 120.570 -0.144 0.000 2.315 247 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 247 I C 2.505 178.481 176.117 -0.235 0.000 1.117 247 I CA 1.146 62.324 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 0.666 123.401 122.820 -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 1.656 53.646 52.037 -0.080 0.000 0.627 248 A CB -0.604 18.377 19.000 -0.031 0.000 0.818 248 A HN 0.290 nan 8.150 nan 0.000 0.445 249 L N -0.924 120.197 121.223 -0.170 0.000 2.049 249 L HA 0.009 4.349 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 1.151 55.891 54.840 -0.167 0.000 0.749 249 L CB -0.482 41.457 42.059 -0.201 0.000 0.907 249 L HN 0.229 nan 8.230 nan 0.000 0.439 250 L N -0.103 120.851 121.223 -0.449 0.000 2.554 250 L HA 0.017 4.357 4.340 -0.000 0.000 0.226 250 L C 2.434 178.965 176.870 -0.566 0.000 1.137 250 L CA 0.749 55.228 54.840 -0.601 0.000 0.863 250 L CB -1.146 40.135 42.059 -1.297 0.000 0.985 250 L HN 0.447 nan 8.230 nan 0.000 0.451 251 R N 0.148 120.358 120.500 -0.484 0.000 2.193 251 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 251 R C 1.356 177.668 176.300 0.020 0.000 1.110 251 R CA 1.057 57.056 56.100 -0.168 0.000 0.988 251 R CB -0.424 29.873 30.300 -0.005 0.000 0.871 251 R HN 0.323 nan 8.270 nan 0.000 0.458 252 E N 0.093 120.267 120.200 -0.043 0.000 2.478 252 E HA -0.104 4.246 4.350 -0.000 0.000 0.198 252 E C 0.191 176.601 176.600 -0.316 0.000 1.046 252 E CA 0.559 56.854 56.400 -0.175 0.000 0.870 252 E CB 0.097 29.618 29.700 -0.298 0.000 0.818 252 E HN 0.539 nan 8.360 nan 0.000 0.527 253 Y N 0.743 121.050 120.300 0.011 0.000 2.524 253 Y HA 0.102 4.651 4.550 -0.001 0.000 0.266 253 Y C 0.873 176.892 175.900 0.199 0.000 1.180 253 Y CA -0.336 57.806 58.100 0.070 0.000 1.244 253 Y CB 0.090 38.557 38.460 0.013 0.000 1.125 253 Y HN -0.028 nan 8.280 nan 0.000 0.524 254 Q N 1.220 121.235 119.800 0.357 0.000 2.315 254 Q HA 0.108 4.448 4.340 -0.000 0.000 0.289 254 Q C -0.564 175.573 176.000 0.229 0.000 1.044 254 Q CA -0.019 56.019 55.803 0.391 0.000 0.920 254 Q CB 0.783 29.722 28.738 0.336 0.000 1.214 254 Q HN 0.083 nan 8.270 nan 0.000 0.392 255 V N 6.010 126.047 119.914 0.204 0.000 2.356 255 V HA 0.117 4.237 4.120 -0.000 0.000 0.258 255 V C -0.048 176.055 176.094 0.016 0.000 1.065 255 V CA -0.253 62.117 62.300 0.116 0.000 0.935 255 V CB -0.250 31.663 31.823 0.149 0.000 1.061 255 V HN 0.875 nan 8.190 nan 0.000 0.484 256 N N 2.760 121.477 118.700 0.027 0.000 2.906 256 N HA 0.378 5.118 4.740 -0.000 0.000 0.327 256 N C 0.927 176.432 175.510 -0.009 0.000 1.344 256 N CA -0.476 52.576 53.050 0.005 0.000 0.823 256 N CB 0.816 39.324 38.487 0.035 0.000 1.351 256 N HN 0.096 nan 8.380 nan 0.000 0.604 257 S N -0.879 114.818 115.700 -0.005 0.000 2.371 257 S HA -0.140 4.329 4.470 -0.000 0.000 0.224 257 S C 1.548 176.153 174.600 0.007 0.000 1.029 257 S CA 1.196 59.393 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 1.696 122.103 120.400 0.012 0.000 2.103 258 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 258 K C 2.055 178.666 176.600 0.017 0.000 1.048 258 K CA 1.175 57.470 56.287 0.013 0.000 0.930 258 K CB -0.380 32.127 32.500 0.012 0.000 0.716 258 K HN 0.133 nan 8.250 nan 0.000 0.444 259 M N -0.046 119.568 119.600 0.023 0.000 2.067 259 M HA -0.082 4.397 4.480 -0.000 0.000 0.260 259 M C 1.757 178.083 176.300 0.044 0.000 1.069 259 M CA 1.606 56.927 55.300 0.036 0.000 1.117 259 M CB -0.445 32.184 32.600 0.050 0.000 1.334 259 M HN 0.244 nan 8.290 nan 0.000 0.407 260 M N -0.854 118.769 119.600 0.037 0.000 2.358 260 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 260 M C 1.887 178.205 176.300 0.029 0.000 1.064 260 M CA 1.350 56.674 55.300 0.040 0.000 1.093 260 M CB -1.246 31.369 32.600 0.024 0.000 1.401 260 M HN 0.423 nan 8.290 nan 0.000 0.440 261 Q N 0.265 120.079 119.800 0.022 0.000 2.204 261 Q HA 0.046 4.386 4.340 -0.000 0.000 0.198 261 Q C 1.979 177.990 176.000 0.019 0.000 0.946 261 Q CA 0.399 56.212 55.803 0.017 0.000 0.859 261 Q CB 0.231 28.976 28.738 0.013 0.000 0.946 261 Q HN 0.455 nan 8.270 nan 0.000 0.474 262 L N 0.281 121.517 121.223 0.022 0.000 2.450 262 L HA -0.145 4.194 4.340 -0.000 0.000 0.224 262 L C 2.086 178.972 176.870 0.027 0.000 1.149 262 L CA 0.818 55.672 54.840 0.023 0.000 0.816 262 L CB -0.453 41.620 42.059 0.024 0.000 0.932 262 L HN 0.266 nan 8.230 nan 0.000 0.449 263 T N -0.439 114.133 114.554 0.031 0.000 2.652 263 T HA -0.122 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 1.743 63.862 62.100 0.031 0.000 1.153 263 T CB -0.321 68.566 68.868 0.033 0.000 0.863 263 T HN 0.644 nan 8.240 nan 0.000 0.428 264 G N 1.426 110.234 108.800 0.014 0.000 2.268 264 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.240 264 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.240 264 G C 0.175 175.076 174.900 0.001 0.000 1.010 264 G CA 0.171 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 1.666 120.364 118.700 -0.005 0.000 2.422 265 N HA 0.404 5.144 4.740 -0.000 0.000 0.264 265 N C -0.954 174.546 175.510 -0.017 0.000 1.063 265 N CA -1.211 51.828 53.050 -0.018 0.000 0.959 265 N CB 1.622 40.086 38.487 -0.039 0.000 1.087 265 N HN 0.128 nan 8.380 nan 0.000 0.483 266 P HA 0.016 nan 4.420 nan 0.000 0.241 266 P C 0.040 177.332 177.300 -0.014 0.000 1.191 266 P CA 0.740 63.835 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 0.434 176.989 176.600 -0.074 0.000 1.041 267 E CA -0.380 55.996 56.400 -0.040 0.000 0.879 267 E CB 0.412 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 1.861 121.732 119.914 -0.071 0.000 2.599 268 V HA -0.037 4.083 4.120 -0.000 0.000 0.300 268 V C -0.054 176.019 176.094 -0.034 0.000 1.034 268 V CA 0.463 62.704 62.300 -0.098 0.000 1.115 268 V CB 0.381 32.184 31.823 -0.033 0.000 0.934 268 V HN -0.001 nan 8.190 nan 0.000 0.485 269 K N 5.850 126.215 120.400 -0.060 0.000 2.207 269 K HA 0.426 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 3.656 123.626 119.950 0.034 0.000 2.384 270 F HA 0.441 4.967 4.527 -0.001 0.000 0.338 270 F C -0.967 174.781 175.800 -0.086 0.000 1.103 270 F CA -0.426 57.579 58.000 0.009 0.000 1.157 270 F CB 0.482 39.469 39.000 -0.021 0.000 1.167 270 F HN 0.272 nan 8.300 nan 0.000 0.529 271 L N 5.596 126.067 121.223 -1.253 0.000 2.388 271 L HA 0.481 4.821 4.340 -0.000 0.000 0.264 271 L C -1.307 174.629 176.870 -1.557 0.000 0.998 271 L CA -0.893 53.203 54.840 -1.240 0.000 0.817 271 L CB 2.222 43.609 42.059 -1.119 0.000 1.338 271 L HN 0.604 nan 8.230 nan 0.000 0.414 272 H N 0.682 119.080 119.070 -1.121 0.000 3.137 272 H HA 0.127 4.682 4.556 -0.001 0.000 0.336 272 H C 0.199 175.367 175.328 -0.268 0.000 1.055 272 H CA -0.950 54.784 56.048 -0.523 0.000 1.349 272 H CB 1.929 31.610 29.762 -0.134 0.000 1.939 272 H HN 0.872 nan 8.280 nan 0.000 0.487 273 C N 3.817 123.218 119.300 0.169 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 0.106 59.249 59.018 0.208 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 -1.730 119.778 121.223 0.474 0.000 0.585 274 L HA -0.087 4.253 4.340 -0.000 0.000 0.356 274 L C -2.059 174.887 176.870 0.126 0.000 0.973 274 L CA -0.055 54.896 54.840 0.185 0.000 1.223 274 L CB -1.433 40.651 42.059 0.043 0.000 0.012 274 L HN 0.127 nan 8.230 nan 0.000 0.091 275 P HA 0.275 nan 4.420 nan 0.000 0.267 275 P C -0.898 176.227 177.300 -0.291 0.000 1.200 275 P CA -0.005 62.999 63.100 -0.160 0.000 0.772 275 P CB 0.901 32.462 31.700 -0.231 0.000 0.855 276 A N 2.765 125.296 122.820 -0.482 0.000 2.343 276 A HA 0.551 4.870 4.320 -0.000 0.000 0.316 276 A C -0.670 176.581 177.584 -0.555 0.000 1.104 276 A CA -0.663 51.020 52.037 -0.591 0.000 0.768 276 A CB 0.328 18.809 19.000 -0.866 0.000 1.213 276 A HN 0.338 nan 8.150 nan 0.000 0.456 277 F N 2.703 122.538 119.950 -0.191 0.000 2.652 277 F HA 0.205 4.732 4.527 0.000 0.000 0.352 277 F C 1.370 177.003 175.800 -0.279 0.000 1.259 277 F CA 0.148 57.992 58.000 -0.260 0.000 1.249 277 F CB -0.156 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 -2.106 116.816 119.070 -0.246 0.000 2.622 278 H HA 0.254 4.810 4.556 -0.000 0.000 0.269 278 H C -0.340 174.907 175.328 -0.135 0.000 0.977 278 H CA -0.192 55.709 56.048 -0.246 0.000 1.179 278 H CB 0.124 29.576 29.762 -0.515 0.000 1.458 278 H HN 0.317 nan 8.280 nan 0.000 0.531 279 D N -0.605 119.591 120.400 -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 -1.012 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 0.101 nan 8.370 nan 0.000 0.471 280 D N 0.074 120.456 120.400 -0.031 0.000 3.060 280 D HA 0.029 4.669 4.640 -0.000 0.000 0.245 280 D C 0.455 176.741 176.300 -0.023 0.000 1.274 280 D CA 0.163 54.157 54.000 -0.010 0.000 0.864 280 D CB 0.969 41.792 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 -0.043 0.000 0.953 281 Q CB 0.433 29.135 28.738 -0.060 0.000 1.108 281 Q HN 0.194 nan 8.270 nan 0.000 0.575 282 T N -1.542 112.988 114.554 -0.041 0.000 2.732 282 T HA 0.180 4.530 4.350 -0.000 0.000 0.287 282 T C 1.061 175.753 174.700 -0.014 0.000 0.993 282 T CA 0.068 62.161 62.100 -0.012 0.000 0.966 282 T CB 0.463 69.356 68.868 0.042 0.000 1.047 282 T HN 0.079 nan 8.240 nan 0.000 0.527 283 T N 1.498 116.053 114.554 0.002 0.000 2.545 283 T HA -0.085 4.264 4.350 -0.000 0.000 0.261 283 T C 1.855 176.525 174.700 -0.050 0.000 1.097 283 T CA 1.935 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 2.397 179.063 176.870 -0.340 0.000 1.133 284 L CA 0.533 55.249 54.840 -0.207 0.000 0.880 284 L CB -0.824 41.083 42.059 -0.254 0.000 1.033 284 L HN 0.270 nan 8.230 nan 0.000 0.450 285 G N 1.009 109.692 108.800 -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 1.812 176.618 174.900 -0.156 0.000 1.174 285 G CA 1.182 46.171 45.100 -0.185 0.000 0.780 285 G HN 0.436 nan 8.290 nan 0.000 0.537 286 K N 0.429 120.771 120.400 -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 58.260 56.287 -0.059 0.000 0.945 286 K CB -1.108 31.371 32.500 -0.034 0.000 0.722 286 K HN 0.603 nan 8.250 nan 0.000 0.443 287 K N 0.257 120.594 120.400 -0.105 0.000 2.057 287 K HA 0.048 4.367 4.320 -0.000 0.000 0.207 287 K C 2.334 178.866 176.600 -0.112 0.000 1.049 287 K CA 1.913 58.135 56.287 -0.108 0.000 0.931 287 K CB -0.586 31.840 32.500 -0.123 0.000 0.714 287 K HN 0.447 nan 8.250 nan 0.000 0.440 288 M N 0.172 119.674 119.600 -0.164 0.000 2.229 288 M HA 0.101 4.580 4.480 -0.000 0.000 0.264 288 M C 2.495 178.816 176.300 0.035 0.000 1.063 288 M CA 1.548 56.811 55.300 -0.061 0.000 1.114 288 M CB 0.036 32.399 32.600 -0.395 0.000 1.387 288 M HN 0.449 nan 8.290 nan 0.000 0.420 289 A N -0.620 122.156 122.820 -0.075 0.000 1.969 289 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 289 A C 2.032 179.513 177.584 -0.172 0.000 1.169 289 A CA 1.389 53.369 52.037 -0.094 0.000 0.635 289 A CB -0.412 18.566 19.000 -0.036 0.000 0.810 289 A HN 0.406 nan 8.150 nan 0.000 0.445 290 E N -0.409 119.758 120.200 -0.056 0.000 2.060 290 E HA -0.082 4.268 4.350 -0.000 0.000 0.189 290 E C 1.916 178.461 176.600 -0.092 0.000 0.974 290 E CA 1.042 57.441 56.400 -0.002 0.000 0.808 290 E CB -0.371 29.350 29.700 0.034 0.000 0.768 290 E HN 0.646 nan 8.360 nan 0.000 0.453 291 E N 0.352 120.455 120.200 -0.162 0.000 2.012 291 E HA -0.148 4.201 4.350 -0.000 0.000 0.197 291 E C 1.696 178.030 176.600 -0.443 0.000 1.007 291 E CA 1.427 57.611 56.400 -0.361 0.000 0.816 291 E CB -0.247 29.117 29.700 -0.561 0.000 0.762 291 E HN 0.176 nan 8.360 nan 0.000 0.451 292 F N -1.461 118.442 119.950 -0.080 0.000 2.569 292 F HA 0.276 4.803 4.527 -0.001 0.000 0.295 292 F C 1.530 177.277 175.800 -0.090 0.000 1.115 292 F CA 0.620 58.589 58.000 -0.051 0.000 1.450 292 F CB 0.356 39.350 39.000 -0.010 0.000 1.107 292 F HN 0.206 nan 8.300 nan 0.000 0.563 293 G N 1.009 109.777 108.800 -0.055 0.000 2.203 293 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.231 293 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.231 293 G C -0.281 174.448 174.900 -0.286 0.000 1.058 293 G CA -0.549 44.375 45.100 -0.294 0.000 0.781 293 G HN 0.070 nan 8.290 nan 0.000 0.496 294 L N 2.067 123.176 121.223 -0.191 0.000 2.422 294 L HA 0.319 4.658 4.340 -0.000 0.000 0.256 294 L C 0.802 177.607 176.870 -0.107 0.000 1.202 294 L CA -0.519 54.280 54.840 -0.068 0.000 1.119 294 L CB -1.255 40.819 42.059 0.025 0.000 1.383 294 L HN 0.331 nan 8.230 nan 0.000 0.411 295 H N 1.065 120.168 119.070 0.055 0.000 2.800 295 H HA 0.413 4.969 4.556 -0.001 0.000 0.291 295 H C 1.175 176.522 175.328 0.032 0.000 1.076 295 H CA 0.475 56.542 56.048 0.033 0.000 1.452 295 H CB 0.725 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 2.552 111.436 108.800 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 0.251 175.193 174.900 0.069 0.000 1.035 296 G CA -0.145 45.011 45.100 0.092 0.000 0.744 296 G HN 1.225 nan 8.290 nan 0.000 0.501 297 G N -1.868 106.958 108.800 0.043 0.000 2.535 297 G HA2 0.403 4.363 3.960 -0.000 0.000 0.662 297 G HA3 0.403 4.363 3.960 -0.000 0.000 0.662 297 G C 0.176 175.072 174.900 -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 0.593 120.140 119.600 -0.087 0.000 2.808 298 M HA 0.206 4.686 4.480 -0.000 0.000 0.184 298 M C 2.295 178.333 176.300 -0.437 0.000 1.446 298 M CA 0.913 56.044 55.300 -0.282 0.000 1.397 298 M CB -0.299 32.054 32.600 -0.410 0.000 0.918 298 M HN 0.611 nan 8.290 nan 0.000 0.515 299 E N 0.278 120.104 120.200 -0.624 0.000 2.153 299 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 299 E C 0.333 176.989 176.600 0.094 0.000 0.988 299 E CA 0.638 56.867 56.400 -0.285 0.000 0.811 299 E CB -0.075 29.534 29.700 -0.153 0.000 0.746 299 E HN 0.175 nan 8.360 nan 0.000 0.466 300 V N 0.290 120.244 119.914 0.066 0.000 2.760 300 V HA 0.245 4.364 4.120 -0.000 0.000 0.309 300 V C -0.634 175.473 176.094 0.023 0.000 1.077 300 V CA -0.793 61.538 62.300 0.050 0.000 0.910 300 V CB 2.267 34.136 31.823 0.077 0.000 1.008 300 V HN 0.067 nan 8.190 nan 0.000 0.424 301 T N 4.134 118.687 114.554 -0.001 0.000 2.940 301 T HA 0.034 4.384 4.350 -0.000 0.000 0.309 301 T C 0.922 175.645 174.700 0.038 0.000 1.056 301 T CA 1.021 63.134 62.100 0.022 0.000 1.137 301 T CB 0.773 69.646 68.868 0.008 0.000 0.976 301 T HN 0.983 nan 8.240 nan 0.000 0.547 302 D N 1.507 121.960 120.400 0.088 0.000 2.178 302 D HA -0.118 4.521 4.640 -0.000 0.000 0.201 302 D C 1.944 178.303 176.300 0.099 0.000 0.980 302 D CA 1.247 55.332 54.000 0.141 0.000 0.842 302 D CB 0.086 40.992 40.800 0.176 0.000 0.948 302 D HN 0.776 nan 8.370 nan 0.000 0.472 303 E N -0.502 119.730 120.200 0.053 0.000 2.077 303 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 303 E C 1.883 178.476 176.600 -0.011 0.000 0.989 303 E CA 1.127 57.543 56.400 0.027 0.000 0.800 303 E CB 0.139 29.849 29.700 0.017 0.000 0.746 303 E HN 0.199 nan 8.360 nan 0.000 0.452 304 V N 0.507 120.385 119.914 -0.060 0.000 2.488 304 V HA -0.152 3.967 4.120 -0.000 0.000 0.246 304 V C 2.010 177.987 176.094 -0.195 0.000 1.046 304 V CA 1.394 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 1.205 120.981 119.950 -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 1.449 59.290 58.000 -0.264 0.000 1.326 305 F CB 0.194 38.928 39.000 -0.444 0.000 1.027 305 F HN 0.139 nan 8.300 nan 0.000 0.497 306 E N -0.127 120.073 120.200 -0.000 0.000 2.476 306 E HA 0.083 4.432 4.350 -0.000 0.000 0.196 306 E C 0.800 177.390 176.600 -0.016 0.000 1.029 306 E CA 0.015 56.416 56.400 0.002 0.000 0.896 306 E CB -0.060 29.690 29.700 0.085 0.000 1.012 306 E HN 0.133 nan 8.360 nan 0.000 0.475 307 S N 0.308 115.985 115.700 -0.039 0.000 2.580 307 S HA 0.186 4.655 4.470 -0.000 0.000 0.266 307 S C 1.369 175.962 174.600 -0.012 0.000 1.354 307 S CA 0.355 58.540 58.200 -0.024 0.000 1.008 307 S CB 1.037 64.214 63.200 -0.038 0.000 0.898 307 S HN 0.268 nan 8.310 nan 0.000 0.555 308 A N 2.920 125.743 122.820 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 1.501 53.549 52.037 0.018 0.000 0.679 308 A CB -1.057 17.955 19.000 0.021 0.000 0.795 308 A HN 1.046 nan 8.150 nan 0.000 0.458 309 A N -0.656 122.182 122.820 0.030 0.000 1.969 309 A HA 0.108 4.427 4.320 -0.000 0.000 0.218 309 A C 1.614 179.243 177.584 0.075 0.000 1.169 309 A CA 0.989 53.061 52.037 0.058 0.000 0.635 309 A CB -0.616 18.425 19.000 0.069 0.000 0.810 309 A HN 0.407 nan 8.150 nan 0.000 0.445 310 S N 0.190 115.918 115.700 0.045 0.000 2.515 310 S HA 0.293 4.763 4.470 -0.000 0.000 0.285 310 S C 0.627 175.186 174.600 -0.068 0.000 1.265 310 S CA 0.146 58.355 58.200 0.014 0.000 1.079 310 S CB -0.277 62.832 63.200 -0.152 0.000 0.877 310 S HN 0.540 nan 8.310 nan 0.000 0.493 311 I N 3.386 123.875 120.570 -0.136 0.000 3.707 311 I HA 0.236 4.406 4.170 -0.000 0.000 0.330 311 I C 1.086 177.050 176.117 -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 -1.897 117.785 119.914 -0.387 0.000 2.594 312 V HA -0.164 3.956 4.120 -0.000 0.000 0.253 312 V C 2.027 177.834 176.094 -0.478 0.000 1.069 312 V CA 1.597 63.585 62.300 -0.519 0.000 1.082 312 V CB -1.202 30.191 31.823 -0.717 0.000 0.680 312 V HN 0.398 nan 8.190 nan 0.000 0.469 313 F N 1.026 120.899 119.950 -0.129 0.000 2.416 313 F HA 0.115 4.642 4.527 -0.000 0.000 0.296 313 F C 2.312 178.087 175.800 -0.042 0.000 1.099 313 F CA 1.047 59.007 58.000 -0.066 0.000 1.427 313 F CB -0.538 38.428 39.000 -0.056 0.000 1.079 313 F HN 0.173 nan 8.300 nan 0.000 0.536 314 D N -0.010 120.445 120.400 0.092 0.000 2.097 314 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 314 D C 2.184 178.496 176.300 0.019 0.000 0.984 314 D CA 1.112 55.159 54.000 0.078 0.000 0.826 314 D CB -0.357 40.508 40.800 0.108 0.000 0.973 314 D HN 0.371 nan 8.370 nan 0.000 0.460 315 Q N 0.935 120.689 119.800 -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 1.971 57.704 55.803 -0.117 0.000 0.851 315 Q CB -0.114 28.485 28.738 -0.233 0.000 0.911 315 Q HN 0.156 nan 8.270 nan 0.000 0.418 316 A N 0.872 123.659 122.820 -0.054 0.000 1.908 316 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 316 A C 1.947 179.538 177.584 0.011 0.000 1.181 316 A CA 1.768 53.802 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 -0.213 120.010 120.200 0.039 0.000 2.110 317 E HA -0.208 4.141 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 1.118 57.532 56.400 0.024 0.000 0.804 317 E CB -0.159 29.593 29.700 0.086 0.000 0.745 317 E HN 0.528 nan 8.360 nan 0.000 0.458 318 N N 0.636 119.367 118.700 0.052 0.000 2.520 318 N HA -0.079 4.661 4.740 -0.000 0.000 0.185 318 N C 1.487 176.981 175.510 -0.026 0.000 1.068 318 N CA 0.332 53.431 53.050 0.081 0.000 0.911 318 N CB -0.077 38.437 38.487 0.045 0.000 0.961 318 N HN 0.142 nan 8.380 nan 0.000 0.446 319 R N 0.607 121.063 120.500 -0.074 0.000 2.091 319 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 319 R C 2.055 178.233 176.300 -0.203 0.000 1.136 319 R CA 1.152 57.182 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 -0.643 118.801 119.600 -0.260 0.000 2.288 320 M HA 0.006 4.486 4.480 -0.000 0.000 0.266 320 M C 1.671 177.750 176.300 -0.369 0.000 1.072 320 M CA 1.676 56.762 55.300 -0.356 0.000 1.132 320 M CB -0.498 31.880 32.600 -0.369 0.000 1.386 320 M HN -0.008 nan 8.290 nan 0.000 0.432 321 H N -0.061 118.907 119.070 -0.171 0.000 2.357 321 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 321 H C 2.006 177.200 175.328 -0.224 0.000 1.082 321 H CA 2.053 58.000 56.048 -0.169 0.000 1.342 321 H CB -0.899 28.791 29.762 -0.120 0.000 1.389 321 H HN 0.443 nan 8.280 nan 0.000 0.511 322 T N 1.330 115.817 114.554 -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 1.067 63.036 62.100 -0.219 0.000 1.148 322 T CB -0.299 68.462 68.868 -0.178 0.000 0.863 322 T HN 0.198 nan 8.240 nan 0.000 0.436 323 I N 0.408 120.711 120.570 -0.444 0.000 2.315 323 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 323 I C 2.577 178.314 176.117 -0.633 0.000 1.117 323 I CA 1.125 62.023 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 -0.208 4.112 4.320 -0.000 0.000 0.207 324 K C 2.160 178.567 176.600 -0.321 0.000 1.049 324 K CA 1.518 57.601 56.287 -0.340 0.000 0.931 324 K CB -0.077 32.296 32.500 -0.210 0.000 0.714 324 K HN 0.296 nan 8.250 nan 0.000 0.440 325 A N 0.602 123.231 122.820 -0.319 0.000 1.902 325 A HA -0.112 4.207 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 -0.648 18.171 19.000 -0.303 0.000 0.818 325 A HN 0.174 nan 8.150 nan 0.000 0.443 326 V N -0.091 119.476 119.914 -0.579 0.000 2.343 326 V HA -0.318 3.801 4.120 -0.000 0.000 0.247 326 V C 2.650 178.396 176.094 -0.580 0.000 1.051 326 V CA 2.294 64.169 62.300 -0.707 0.000 1.036 326 V CB -0.634 30.620 31.823 -0.948 0.000 0.654 326 V HN 0.574 nan 8.190 nan 0.000 0.451 327 M N -0.022 119.210 119.600 -0.613 0.000 2.200 327 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 327 M C 2.207 178.399 176.300 -0.179 0.000 1.066 327 M CA 1.790 56.797 55.300 -0.488 0.000 1.127 327 M CB -0.404 31.897 32.600 -0.499 0.000 1.379 327 M HN 0.474 nan 8.290 nan 0.000 0.420 328 V N -2.422 117.387 119.914 -0.174 0.000 2.667 328 V HA 0.005 4.124 4.120 -0.000 0.000 0.252 328 V C 2.259 178.338 176.094 -0.025 0.000 1.065 328 V CA 1.437 63.700 62.300 -0.062 0.000 1.083 328 V CB -1.558 30.223 31.823 -0.070 0.000 0.692 328 V HN 0.337 nan 8.190 nan 0.000 0.468 329 A N 1.985 124.732 122.820 -0.122 0.000 1.897 329 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 329 A C 2.440 180.093 177.584 0.115 0.000 1.181 329 A CA 2.320 54.302 52.037 -0.092 0.000 0.620 329 A CB -1.085 17.643 19.000 -0.454 0.000 0.821 329 A HN 0.748 nan 8.150 nan 0.000 0.443 330 T N -3.768 110.857 114.554 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 0.865 63.105 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 0.221 0.000 2.672 331 L HA 0.508 4.848 4.340 -0.000 0.000 0.236 331 L C 0.696 177.800 176.870 0.390 0.000 1.092 331 L CA 0.230 55.214 54.840 0.239 0.000 0.887 331 L CB 0.381 42.581 42.059 0.234 0.000 1.168 331 L HN 0.133 nan 8.230 nan 0.000 0.502 332 S N 0.174 116.098 115.700 0.374 0.000 2.549 332 S HA 0.544 5.013 4.470 -0.000 0.000 0.297 332 S C -0.559 174.199 174.600 0.263 0.000 1.115 332 S CA -0.886 57.495 58.200 0.302 0.000 1.059 332 S CB 1.661 64.954 63.200 0.156 0.000 1.046 332 S HN 0.326 nan 8.310 nan 0.000 0.506 333 K N 0.000 120.435 120.400 0.059 0.000 2.780 333 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 333 K CA 0.000 56.209 56.287 -0.131 0.000 0.838 333 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543