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 1akm_1_C DATA FIRST_RESID 1 DATA SEQUENCE SGFYHKHFLK LLDFTPAELN SLLQLAAKLK ADKKSGKEEA KLTGKNIALI DATA SEQUENCE FEKDSTRTRC SFEVAAYDQG ARVTYLGPSG SQIGHKESIK DTARVLGRMY DATA SEQUENCE DGIQYRGYGQ EIVETLAEYA SVPVWNGLTN EFHPTQLLAD LLTMQEHLPG DATA SEQUENCE KAFNEMTLVY AGDARNNMGN SMLEAAALTG LDLRLVAPQA CWPEAALVTE DATA SEQUENCE CRALAQQNGG NITLTEDVAK GVEGADFIYT DVWVXXXXXX XXXXXRIALL 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 0.000 174.651 174.600 0.085 0.000 1.055 1 S CA 0.000 58.222 58.200 0.037 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 2 G N 0.359 109.251 108.800 0.154 0.000 2.313 2 G HA2 0.415 4.376 3.960 0.002 0.000 0.250 2 G HA3 0.415 4.376 3.960 0.002 0.000 0.250 2 G C 0.079 175.162 174.900 0.305 0.000 1.281 2 G CA -0.218 45.053 45.100 0.286 0.000 0.917 2 G HN 0.525 nan 8.290 nan 0.000 0.501 3 F N 1.437 121.512 119.950 0.208 0.000 2.546 3 F HA 0.023 4.551 4.527 0.003 0.000 0.298 3 F C 1.338 177.304 175.800 0.276 0.000 1.120 3 F CA -0.375 57.780 58.000 0.258 0.000 1.456 3 F CB -0.758 38.358 39.000 0.194 0.000 1.088 3 F HN 0.542 nan 8.300 nan 0.000 0.572 4 Y N 1.396 121.887 120.300 0.319 0.000 2.804 4 Y HA -0.058 4.493 4.550 0.002 0.000 0.338 4 Y C 0.641 176.737 175.900 0.326 0.000 1.252 4 Y CA -0.169 58.101 58.100 0.283 0.000 1.576 4 Y CB -0.755 37.811 38.460 0.177 0.000 1.223 4 Y HN 0.252 nan 8.280 nan 0.000 0.536 5 H N 2.597 121.502 119.070 -0.275 0.000 2.862 5 H HA -0.212 4.346 4.556 0.002 0.000 0.290 5 H C -0.184 175.082 175.328 -0.103 0.000 1.211 5 H CA 0.729 56.626 56.048 -0.252 0.000 1.140 5 H CB -0.956 28.583 29.762 -0.370 0.000 1.341 5 H HN 0.619 nan 8.280 nan 0.000 0.392 6 K N 0.093 120.594 120.400 0.167 0.000 2.090 6 K HA 0.424 4.745 4.320 0.002 0.000 0.249 6 K C 0.289 176.995 176.600 0.176 0.000 0.995 6 K CA -0.689 55.664 56.287 0.109 0.000 0.914 6 K CB 1.088 33.754 32.500 0.278 0.000 1.057 6 K HN 0.370 nan 8.250 nan 0.000 0.462 7 H N -0.453 118.759 119.070 0.238 0.000 2.508 7 H HA 0.273 4.830 4.556 0.002 0.000 0.344 7 H C -1.140 174.517 175.328 0.548 0.000 1.192 7 H CA -0.675 55.518 56.048 0.241 0.000 1.290 7 H CB 0.981 30.782 29.762 0.065 0.000 1.571 7 H HN 0.328 nan 8.280 nan 0.000 0.555 8 F N 2.578 122.843 119.950 0.525 0.000 2.686 8 F HA 0.271 4.799 4.527 0.003 0.000 0.365 8 F C -0.802 175.225 175.800 0.379 0.000 1.196 8 F CA -0.348 57.986 58.000 0.556 0.000 1.198 8 F CB 0.112 39.450 39.000 0.563 0.000 1.454 8 F HN 0.378 nan 8.300 nan 0.000 0.539 9 L N 3.345 124.595 121.223 0.044 0.000 2.575 9 L HA 0.305 4.646 4.340 0.002 0.000 0.228 9 L C -0.001 176.756 176.870 -0.189 0.000 1.075 9 L CA 0.042 54.864 54.840 -0.031 0.000 0.867 9 L CB 0.047 42.093 42.059 -0.021 0.000 1.097 9 L HN 0.366 nan 8.230 nan 0.000 0.485 10 K N -1.698 118.500 120.400 -0.337 0.000 2.642 10 K HA 0.270 4.592 4.320 0.002 0.000 0.290 10 K C -0.238 176.157 176.600 -0.341 0.000 1.006 10 K CA -0.806 55.197 56.287 -0.474 0.000 0.869 10 K CB 1.198 33.188 32.500 -0.851 0.000 1.499 10 K HN -0.220 nan 8.250 nan 0.000 0.403 11 L N 0.889 121.954 121.223 -0.263 0.000 2.131 11 L HA 0.032 4.373 4.340 0.002 0.000 0.206 11 L C 2.035 178.906 176.870 0.002 0.000 1.087 11 L CA 0.874 55.681 54.840 -0.056 0.000 0.767 11 L CB -0.234 41.801 42.059 -0.040 0.000 0.917 11 L HN 0.598 nan 8.230 nan 0.000 0.441 12 L N -0.140 121.002 121.223 -0.136 0.000 2.549 12 L HA -0.181 4.160 4.340 0.002 0.000 0.230 12 L C 1.235 178.002 176.870 -0.172 0.000 1.162 12 L CA 0.427 55.195 54.840 -0.119 0.000 0.834 12 L CB -0.415 41.559 42.059 -0.141 0.000 0.947 12 L HN 0.268 nan 8.230 nan 0.000 0.452 13 D N -0.543 119.690 120.400 -0.279 0.000 2.363 13 D HA 0.028 4.670 4.640 0.002 0.000 0.226 13 D C 0.074 175.940 176.300 -0.722 0.000 1.020 13 D CA 0.701 54.406 54.000 -0.492 0.000 0.892 13 D CB 0.069 40.484 40.800 -0.641 0.000 0.900 13 D HN 0.097 nan 8.370 nan 0.000 0.531 14 F N -0.054 119.835 119.950 -0.102 0.000 2.556 14 F HA 0.276 4.804 4.527 0.002 0.000 0.327 14 F C 1.081 176.848 175.800 -0.054 0.000 1.059 14 F CA -1.217 56.730 58.000 -0.089 0.000 0.953 14 F CB 1.226 40.214 39.000 -0.020 0.000 1.227 14 F HN -0.374 nan 8.300 nan 0.000 0.478 15 T N -1.183 113.448 114.554 0.127 0.000 2.874 15 T HA 0.291 4.643 4.350 0.002 0.000 0.281 15 T C -1.914 172.861 174.700 0.125 0.000 0.994 15 T CA -1.856 60.294 62.100 0.083 0.000 1.015 15 T CB 1.532 70.431 68.868 0.052 0.000 1.028 15 T HN 0.346 nan 8.240 nan 0.000 0.523 16 P HA -0.067 nan 4.420 nan 0.000 0.219 16 P C 1.406 178.781 177.300 0.126 0.000 1.146 16 P CA 1.238 64.405 63.100 0.112 0.000 0.808 16 P CB -0.307 31.447 31.700 0.090 0.000 0.779 17 A N 0.248 123.136 122.820 0.113 0.000 1.970 17 A HA -0.127 4.195 4.320 0.002 0.000 0.216 17 A C 2.207 179.893 177.584 0.170 0.000 1.170 17 A CA 1.070 53.177 52.037 0.117 0.000 0.645 17 A CB -0.840 18.214 19.000 0.091 0.000 0.816 17 A HN 0.163 nan 8.150 nan 0.000 0.447 18 E N -0.594 119.728 120.200 0.203 0.000 2.046 18 E HA -0.136 4.216 4.350 0.002 0.000 0.190 18 E C 1.939 178.788 176.600 0.416 0.000 0.982 18 E CA 1.022 57.621 56.400 0.332 0.000 0.800 18 E CB -0.276 29.530 29.700 0.177 0.000 0.756 18 E HN 0.466 nan 8.360 nan 0.000 0.449 19 L N 2.344 123.737 121.223 0.284 0.000 1.990 19 L HA -0.272 4.069 4.340 0.002 0.000 0.213 19 L C 2.065 179.033 176.870 0.164 0.000 1.072 19 L CA 1.871 56.837 54.840 0.210 0.000 0.755 19 L CB -0.664 41.492 42.059 0.163 0.000 0.889 19 L HN 0.157 nan 8.230 nan 0.000 0.432 20 N N -1.392 117.404 118.700 0.161 0.000 2.149 20 N HA -0.212 4.529 4.740 0.002 0.000 0.188 20 N C 1.716 177.273 175.510 0.078 0.000 1.019 20 N CA 1.610 54.736 53.050 0.127 0.000 0.857 20 N CB 0.044 38.597 38.487 0.109 0.000 0.997 20 N HN 0.471 nan 8.380 nan 0.000 0.426 21 S N 1.233 116.991 115.700 0.096 0.000 2.348 21 S HA -0.060 4.411 4.470 0.002 0.000 0.221 21 S C 2.109 176.658 174.600 -0.085 0.000 1.033 21 S CA 0.682 58.906 58.200 0.040 0.000 1.010 21 S CB -0.375 62.908 63.200 0.138 0.000 0.891 21 S HN 0.280 nan 8.310 nan 0.000 0.442 22 L N 1.209 122.341 121.223 -0.151 0.000 1.997 22 L HA -0.192 4.149 4.340 0.002 0.000 0.216 22 L C 2.379 179.141 176.870 -0.180 0.000 1.074 22 L CA 1.376 56.024 54.840 -0.320 0.000 0.763 22 L CB -0.625 41.253 42.059 -0.301 0.000 0.890 22 L HN 0.304 nan 8.230 nan 0.000 0.434 23 L N -1.042 120.141 121.223 -0.066 0.000 2.079 23 L HA -0.254 4.087 4.340 0.002 0.000 0.210 23 L C 2.808 179.654 176.870 -0.040 0.000 1.081 23 L CA 1.057 55.885 54.840 -0.021 0.000 0.752 23 L CB -0.478 41.628 42.059 0.080 0.000 0.896 23 L HN 0.384 nan 8.230 nan 0.000 0.433 24 Q N -0.606 119.168 119.800 -0.043 0.000 2.123 24 Q HA -0.156 4.185 4.340 0.002 0.000 0.199 24 Q C 2.153 178.105 176.000 -0.080 0.000 0.966 24 Q CA 1.160 56.931 55.803 -0.053 0.000 0.845 24 Q CB -0.554 28.161 28.738 -0.039 0.000 0.907 24 Q HN 0.342 nan 8.270 nan 0.000 0.439 25 L N 0.719 121.873 121.223 -0.114 0.000 2.079 25 L HA -0.087 4.255 4.340 0.002 0.000 0.210 25 L C 1.994 178.788 176.870 -0.127 0.000 1.081 25 L CA 2.050 56.810 54.840 -0.134 0.000 0.752 25 L CB -0.892 41.047 42.059 -0.200 0.000 0.896 25 L HN 0.135 nan 8.230 nan 0.000 0.433 26 A N -0.636 122.106 122.820 -0.131 0.000 1.933 26 A HA -0.088 4.233 4.320 0.002 0.000 0.218 26 A C 2.395 179.928 177.584 -0.086 0.000 1.175 26 A CA 1.808 53.784 52.037 -0.101 0.000 0.628 26 A CB -1.001 17.944 19.000 -0.090 0.000 0.814 26 A HN 0.574 nan 8.150 nan 0.000 0.444 27 A N -0.772 121.995 122.820 -0.089 0.000 1.975 27 A HA 0.028 4.349 4.320 0.002 0.000 0.215 27 A C 2.059 179.580 177.584 -0.104 0.000 1.170 27 A CA 1.523 53.498 52.037 -0.102 0.000 0.656 27 A CB -0.306 18.646 19.000 -0.079 0.000 0.821 27 A HN 0.517 nan 8.150 nan 0.000 0.449 28 K N 0.016 120.364 120.400 -0.087 0.000 2.002 28 K HA -0.063 4.259 4.320 0.002 0.000 0.209 28 K C 1.779 178.332 176.600 -0.078 0.000 1.048 28 K CA 1.471 57.713 56.287 -0.076 0.000 0.930 28 K CB -0.330 32.131 32.500 -0.065 0.000 0.714 28 K HN 0.456 nan 8.250 nan 0.000 0.438 29 L N 0.943 122.120 121.223 -0.076 0.000 2.131 29 L HA -0.180 4.162 4.340 0.002 0.000 0.210 29 L C 2.644 179.474 176.870 -0.068 0.000 1.092 29 L CA 1.285 56.092 54.840 -0.055 0.000 0.759 29 L CB -0.407 41.626 42.059 -0.044 0.000 0.903 29 L HN 0.246 nan 8.230 nan 0.000 0.435 30 K N 0.563 120.862 120.400 -0.168 0.000 2.026 30 K HA -0.189 4.133 4.320 0.002 0.000 0.208 30 K C 2.188 178.652 176.600 -0.227 0.000 1.048 30 K CA 1.422 57.469 56.287 -0.401 0.000 0.929 30 K CB -0.109 32.011 32.500 -0.633 0.000 0.713 30 K HN 0.253 nan 8.250 nan 0.000 0.439 31 A N 1.335 124.061 122.820 -0.157 0.000 1.898 31 A HA -0.172 4.149 4.320 0.002 0.000 0.216 31 A C 1.637 179.177 177.584 -0.073 0.000 1.181 31 A CA 1.988 53.961 52.037 -0.107 0.000 0.620 31 A CB -0.572 18.375 19.000 -0.087 0.000 0.819 31 A HN 0.398 nan 8.150 nan 0.000 0.442 32 D N -0.518 119.845 120.400 -0.061 0.000 2.144 32 D HA -0.134 4.507 4.640 0.002 0.000 0.199 32 D C 1.895 178.181 176.300 -0.023 0.000 0.984 32 D CA 1.541 55.518 54.000 -0.037 0.000 0.834 32 D CB -0.192 40.589 40.800 -0.031 0.000 0.955 32 D HN 0.610 nan 8.370 nan 0.000 0.465 33 K N 0.966 121.357 120.400 -0.016 0.000 2.057 33 K HA -0.093 4.228 4.320 0.002 0.000 0.206 33 K C 1.768 178.368 176.600 -0.001 0.000 1.050 33 K CA 0.973 57.265 56.287 0.009 0.000 0.935 33 K CB 0.172 32.703 32.500 0.051 0.000 0.715 33 K HN -0.046 nan 8.250 nan 0.000 0.439 34 K N 0.357 120.745 120.400 -0.021 0.000 2.209 34 K HA -0.081 4.241 4.320 0.002 0.000 0.204 34 K C 1.959 178.547 176.600 -0.021 0.000 1.048 34 K CA 1.557 57.830 56.287 -0.023 0.000 0.940 34 K CB -0.006 32.466 32.500 -0.047 0.000 0.729 34 K HN 0.252 nan 8.250 nan 0.000 0.451 35 S N -0.649 115.037 115.700 -0.024 0.000 2.575 35 S HA 0.131 4.603 4.470 0.002 0.000 0.215 35 S C 1.276 175.868 174.600 -0.013 0.000 0.966 35 S CA 0.306 58.494 58.200 -0.020 0.000 0.911 35 S CB 0.390 63.575 63.200 -0.025 0.000 0.780 35 S HN 0.411 nan 8.310 nan 0.000 0.514 36 G N 2.281 111.076 108.800 -0.009 0.000 2.153 36 G HA2 -0.296 3.666 3.960 0.002 0.000 0.252 36 G HA3 -0.296 3.666 3.960 0.002 0.000 0.252 36 G C 0.047 174.944 174.900 -0.005 0.000 0.994 36 G CA 0.444 45.542 45.100 -0.004 0.000 0.698 36 G HN 0.879 nan 8.290 nan 0.000 0.521 37 K N -0.088 120.307 120.400 -0.008 0.000 3.206 37 K HA 0.524 4.845 4.320 0.002 0.000 0.180 37 K C -0.114 176.481 176.600 -0.008 0.000 1.088 37 K CA -0.537 55.745 56.287 -0.007 0.000 0.872 37 K CB 0.904 33.399 32.500 -0.009 0.000 0.976 37 K HN 0.305 nan 8.250 nan 0.000 0.564 38 E N 2.011 122.209 120.200 -0.004 0.000 2.290 38 E HA 0.015 4.366 4.350 0.002 0.000 0.277 38 E C -0.949 175.652 176.600 0.000 0.000 1.035 38 E CA -0.190 56.208 56.400 -0.003 0.000 0.873 38 E CB 0.739 30.442 29.700 0.005 0.000 1.029 38 E HN 0.351 nan 8.360 nan 0.000 0.419 39 E N 3.151 123.349 120.200 -0.002 0.000 2.046 39 E HA 0.284 4.635 4.350 0.002 0.000 0.279 39 E C -0.908 175.695 176.600 0.006 0.000 0.989 39 E CA -0.652 55.750 56.400 0.002 0.000 0.798 39 E CB 1.260 30.960 29.700 -0.000 0.000 1.086 39 E HN 0.617 nan 8.360 nan 0.000 0.399 40 A N 4.362 127.190 122.820 0.014 0.000 2.500 40 A HA -0.021 4.300 4.320 0.002 0.000 0.285 40 A C 0.680 178.280 177.584 0.026 0.000 1.183 40 A CA 0.338 52.389 52.037 0.022 0.000 0.851 40 A CB -0.033 18.985 19.000 0.031 0.000 1.091 40 A HN 0.616 nan 8.150 nan 0.000 0.521 41 K N 2.253 122.668 120.400 0.024 0.000 2.387 41 K HA 0.244 4.565 4.320 0.002 0.000 0.198 41 K C -0.094 176.538 176.600 0.054 0.000 1.022 41 K CA 0.270 56.579 56.287 0.035 0.000 1.128 41 K CB 0.180 32.697 32.500 0.028 0.000 0.853 41 K HN 0.737 nan 8.250 nan 0.000 0.523 42 L N 0.748 122.004 121.223 0.055 0.000 3.209 42 L HA 0.149 4.490 4.340 0.002 0.000 0.279 42 L C 0.508 177.427 176.870 0.081 0.000 1.301 42 L CA -0.096 54.788 54.840 0.074 0.000 1.004 42 L CB 0.696 42.797 42.059 0.070 0.000 1.402 42 L HN -0.046 nan 8.230 nan 0.000 0.577 43 T N -0.247 114.349 114.554 0.070 0.000 3.228 43 T HA -0.011 4.340 4.350 0.002 0.000 0.261 43 T C 1.514 176.257 174.700 0.071 0.000 1.171 43 T CA 1.137 63.277 62.100 0.068 0.000 1.056 43 T CB 0.051 68.951 68.868 0.053 0.000 0.938 43 T HN 0.599 nan 8.240 nan 0.000 0.539 44 G N 0.243 109.090 108.800 0.079 0.000 3.581 44 G HA2 0.141 4.103 3.960 0.002 0.000 0.248 44 G HA3 0.141 4.103 3.960 0.002 0.000 0.248 44 G C 0.179 175.130 174.900 0.085 0.000 1.037 44 G CA -0.455 44.690 45.100 0.074 0.000 0.902 44 G HN 0.176 nan 8.290 nan 0.000 0.512 45 K N 1.632 122.095 120.400 0.104 0.000 2.237 45 K HA 0.311 4.632 4.320 0.002 0.000 0.270 45 K C -0.727 175.961 176.600 0.146 0.000 1.015 45 K CA -0.228 56.132 56.287 0.122 0.000 0.949 45 K CB 0.986 33.568 32.500 0.136 0.000 0.976 45 K HN 0.028 nan 8.250 nan 0.000 0.472 46 N N 2.561 121.361 118.700 0.166 0.000 2.399 46 N HA 0.395 5.136 4.740 0.002 0.000 0.280 46 N C -0.481 175.262 175.510 0.390 0.000 1.008 46 N CA -0.443 52.752 53.050 0.242 0.000 0.894 46 N CB 1.504 40.070 38.487 0.133 0.000 1.273 46 N HN 0.372 nan 8.380 nan 0.000 0.486 47 I N 1.123 121.906 120.570 0.354 0.000 2.493 47 I HA 0.555 4.726 4.170 0.002 0.000 0.298 47 I C 0.120 176.274 176.117 0.061 0.000 0.998 47 I CA -0.920 60.537 61.300 0.262 0.000 1.137 47 I CB 1.802 39.958 38.000 0.259 0.000 1.310 47 I HN 0.384 nan 8.210 nan 0.000 0.445 48 A N 7.200 129.872 122.820 -0.247 0.000 2.318 48 A HA 0.804 5.126 4.320 0.002 0.000 0.324 48 A C -0.824 176.583 177.584 -0.295 0.000 1.170 48 A CA -0.499 51.202 52.037 -0.560 0.000 0.810 48 A CB 0.765 19.175 19.000 -0.983 0.000 1.198 48 A HN 0.686 nan 8.150 nan 0.000 0.484 49 L N 4.087 125.180 121.223 -0.217 0.000 2.337 49 L HA 0.401 4.742 4.340 0.002 0.000 0.269 49 L C -0.814 175.874 176.870 -0.305 0.000 1.018 49 L CA -0.102 54.588 54.840 -0.250 0.000 0.876 49 L CB 0.764 42.856 42.059 0.056 0.000 1.236 49 L HN 0.592 nan 8.230 nan 0.000 0.436 50 I N 2.926 123.238 120.570 -0.430 0.000 2.342 50 I HA 0.241 4.412 4.170 0.002 0.000 0.291 50 I C -0.698 175.070 176.117 -0.582 0.000 1.010 50 I CA 0.024 61.121 61.300 -0.338 0.000 1.308 50 I CB 0.796 38.699 38.000 -0.162 0.000 1.400 50 I HN 0.371 nan 8.210 nan 0.000 0.488 51 F N 5.056 124.881 119.950 -0.208 0.000 2.532 51 F HA 0.292 4.820 4.527 0.002 0.000 0.365 51 F C 1.259 176.942 175.800 -0.196 0.000 1.112 51 F CA -0.513 57.369 58.000 -0.196 0.000 1.082 51 F CB 1.031 40.026 39.000 -0.009 0.000 1.319 51 F HN 0.488 nan 8.300 nan 0.000 0.457 52 E N 1.840 121.941 120.200 -0.165 0.000 2.268 52 E HA -0.055 4.297 4.350 0.002 0.000 0.195 52 E C -0.008 176.536 176.600 -0.092 0.000 0.995 52 E CA 0.901 57.248 56.400 -0.088 0.000 0.836 52 E CB 0.342 29.978 29.700 -0.108 0.000 0.763 52 E HN 0.482 nan 8.360 nan 0.000 0.491 53 K N 0.936 121.256 120.400 -0.133 0.000 2.498 53 K HA 0.201 4.523 4.320 0.002 0.000 0.254 53 K C -1.015 175.590 176.600 0.008 0.000 0.933 53 K CA -0.758 55.473 56.287 -0.094 0.000 0.806 53 K CB 2.172 34.551 32.500 -0.202 0.000 1.301 53 K HN -0.149 nan 8.250 nan 0.000 0.432 54 D N 1.006 121.407 120.400 0.002 0.000 2.346 54 D HA 0.033 4.674 4.640 0.002 0.000 0.236 54 D C -0.239 176.027 176.300 -0.057 0.000 1.259 54 D CA 0.894 54.872 54.000 -0.036 0.000 0.898 54 D CB 1.090 41.868 40.800 -0.036 0.000 1.178 54 D HN 0.370 nan 8.370 nan 0.000 0.457 55 S N -0.711 114.890 115.700 -0.165 0.000 2.354 55 S HA 0.072 4.543 4.470 0.002 0.000 0.306 55 S C 0.692 175.156 174.600 -0.225 0.000 0.900 55 S CA -0.517 57.607 58.200 -0.126 0.000 0.921 55 S CB 0.107 63.300 63.200 -0.012 0.000 1.209 55 S HN 0.326 nan 8.310 nan 0.000 0.433 56 T N 4.714 119.186 114.554 -0.137 0.000 2.665 56 T HA -0.173 4.178 4.350 0.002 0.000 0.268 56 T C 1.846 176.477 174.700 -0.114 0.000 1.035 56 T CA 1.801 63.818 62.100 -0.138 0.000 1.151 56 T CB -0.234 68.597 68.868 -0.062 0.000 0.862 56 T HN 0.657 nan 8.240 nan 0.000 0.438 57 R N 0.884 121.361 120.500 -0.038 0.000 2.062 57 R HA 0.025 4.367 4.340 0.002 0.000 0.231 57 R C 2.929 179.268 176.300 0.065 0.000 1.136 57 R CA 1.616 57.728 56.100 0.019 0.000 0.948 57 R CB -1.057 29.279 30.300 0.061 0.000 0.845 57 R HN 0.280 nan 8.270 nan 0.000 0.430 58 T N 0.689 115.322 114.554 0.132 0.000 2.788 58 T HA -0.135 4.217 4.350 0.002 0.000 0.268 58 T C 1.754 176.677 174.700 0.373 0.000 1.044 58 T CA 1.197 63.492 62.100 0.325 0.000 1.139 58 T CB -0.151 69.016 68.868 0.500 0.000 0.867 58 T HN 0.229 nan 8.240 nan 0.000 0.454 59 R N 0.150 120.685 120.500 0.057 0.000 2.073 59 R HA -0.111 4.230 4.340 0.002 0.000 0.234 59 R C 2.550 178.871 176.300 0.035 0.000 1.134 59 R CA 1.759 57.841 56.100 -0.031 0.000 0.952 59 R CB -0.676 29.290 30.300 -0.557 0.000 0.850 59 R HN 0.390 nan 8.270 nan 0.000 0.433 60 C N -0.151 119.130 119.300 -0.033 0.000 2.429 60 C HA -0.018 4.444 4.460 0.002 0.000 0.277 60 C C 2.859 177.847 174.990 -0.004 0.000 1.262 60 C CA 0.985 59.988 59.018 -0.025 0.000 1.733 60 C CB -0.766 26.955 27.740 -0.032 0.000 2.010 60 C HN 0.547 nan 8.230 nan 0.000 0.483 61 S N 0.588 116.297 115.700 0.015 0.000 2.368 61 S HA -0.123 4.348 4.470 0.002 0.000 0.225 61 S C 1.491 176.017 174.600 -0.125 0.000 1.030 61 S CA 1.482 59.636 58.200 -0.076 0.000 0.999 61 S CB -0.452 62.691 63.200 -0.095 0.000 0.844 61 S HN 0.571 nan 8.310 nan 0.000 0.459 62 F N 1.833 121.753 119.950 -0.049 0.000 2.163 62 F HA -0.006 4.523 4.527 0.002 0.000 0.297 62 F C 2.531 178.231 175.800 -0.166 0.000 1.094 62 F CA 0.965 58.922 58.000 -0.072 0.000 1.290 62 F CB -0.251 38.776 39.000 0.045 0.000 1.017 62 F HN 0.196 nan 8.300 nan 0.000 0.483 63 E N -0.146 120.039 120.200 -0.025 0.000 2.015 63 E HA -0.170 4.182 4.350 0.002 0.000 0.191 63 E C 2.387 178.712 176.600 -0.459 0.000 0.991 63 E CA 1.630 57.796 56.400 -0.389 0.000 0.802 63 E CB -0.546 28.993 29.700 -0.268 0.000 0.759 63 E HN 0.153 nan 8.360 nan 0.000 0.447 64 V N 1.667 121.501 119.914 -0.135 0.000 2.332 64 V HA -0.292 3.829 4.120 0.002 0.000 0.248 64 V C 2.375 178.441 176.094 -0.047 0.000 1.055 64 V CA 1.890 64.192 62.300 0.003 0.000 1.038 64 V CB -0.825 30.994 31.823 -0.008 0.000 0.651 64 V HN 0.296 nan 8.190 nan 0.000 0.450 65 A N 0.062 122.799 122.820 -0.139 0.000 1.858 65 A HA -0.116 4.206 4.320 0.002 0.000 0.216 65 A C 2.465 179.984 177.584 -0.108 0.000 1.190 65 A CA 2.208 54.148 52.037 -0.162 0.000 0.617 65 A CB -0.946 17.885 19.000 -0.282 0.000 0.827 65 A HN 0.567 nan 8.150 nan 0.000 0.443 66 A N -1.063 121.683 122.820 -0.125 0.000 1.865 66 A HA -0.122 4.199 4.320 0.002 0.000 0.217 66 A C 2.096 179.718 177.584 0.064 0.000 1.191 66 A CA 1.806 53.810 52.037 -0.054 0.000 0.623 66 A CB -0.989 17.963 19.000 -0.080 0.000 0.826 66 A HN 0.567 nan 8.150 nan 0.000 0.444 67 Y N 0.791 121.112 120.300 0.036 0.000 2.165 67 Y HA -0.203 4.348 4.550 0.003 0.000 0.286 67 Y C 2.260 178.170 175.900 0.016 0.000 1.155 67 Y CA 1.042 59.161 58.100 0.032 0.000 1.164 67 Y CB -1.007 37.471 38.460 0.029 0.000 0.978 67 Y HN 0.343 nan 8.280 nan 0.000 0.513 68 D N -0.508 119.995 120.400 0.172 0.000 2.149 68 D HA -0.143 4.499 4.640 0.002 0.000 0.198 68 D C 1.751 178.090 176.300 0.064 0.000 0.990 68 D CA 1.162 55.214 54.000 0.088 0.000 0.839 68 D CB -0.229 40.600 40.800 0.047 0.000 0.948 68 D HN 0.336 nan 8.370 nan 0.000 0.460 69 Q N -0.696 119.138 119.800 0.057 0.000 2.365 69 Q HA 0.186 4.528 4.340 0.002 0.000 0.203 69 Q C 1.145 177.185 176.000 0.066 0.000 0.929 69 Q CA 0.581 56.410 55.803 0.042 0.000 0.948 69 Q CB 0.875 29.621 28.738 0.015 0.000 1.043 69 Q HN 0.385 nan 8.270 nan 0.000 0.505 70 G N 0.155 109.011 108.800 0.095 0.000 2.175 70 G HA2 -0.247 3.714 3.960 0.002 0.000 0.244 70 G HA3 -0.247 3.714 3.960 0.002 0.000 0.244 70 G C 0.281 175.257 174.900 0.127 0.000 0.982 70 G CA 0.111 45.270 45.100 0.097 0.000 0.641 70 G HN 0.564 nan 8.290 nan 0.000 0.527 71 A N -0.388 122.526 122.820 0.157 0.000 2.279 71 A HA 0.920 5.241 4.320 0.002 0.000 0.303 71 A C 0.394 178.128 177.584 0.250 0.000 1.108 71 A CA -0.260 51.880 52.037 0.172 0.000 0.830 71 A CB 0.699 19.788 19.000 0.149 0.000 1.106 71 A HN 0.491 nan 8.150 nan 0.000 0.493 72 R N -0.222 120.421 120.500 0.238 0.000 2.532 72 R HA 0.616 4.957 4.340 0.002 0.000 0.295 72 R C -1.097 175.370 176.300 0.277 0.000 0.968 72 R CA -0.488 55.793 56.100 0.301 0.000 0.916 72 R CB 1.849 32.284 30.300 0.225 0.000 1.124 72 R HN 0.391 nan 8.270 nan 0.000 0.463 73 V N 1.595 121.687 119.914 0.298 0.000 2.581 73 V HA 0.427 4.549 4.120 0.002 0.000 0.303 73 V C -0.427 175.806 176.094 0.232 0.000 1.041 73 V CA -0.490 61.928 62.300 0.197 0.000 0.907 73 V CB 2.261 34.097 31.823 0.022 0.000 0.994 73 V HN 0.778 nan 8.190 nan 0.000 0.442 74 T N 4.746 119.409 114.554 0.181 0.000 2.842 74 T HA 0.308 4.660 4.350 0.002 0.000 0.308 74 T C -0.813 173.952 174.700 0.108 0.000 1.041 74 T CA -0.134 62.062 62.100 0.161 0.000 0.964 74 T CB 0.123 69.092 68.868 0.168 0.000 0.972 74 T HN 0.510 nan 8.240 nan 0.000 0.460 75 Y N 4.850 125.190 120.300 0.066 0.000 2.393 75 Y HA 0.478 5.029 4.550 0.002 0.000 0.338 75 Y C -0.795 175.146 175.900 0.068 0.000 1.029 75 Y CA -1.183 56.966 58.100 0.083 0.000 1.239 75 Y CB 0.255 38.777 38.460 0.103 0.000 1.170 75 Y HN 0.523 nan 8.280 nan 0.000 0.515 76 L N 8.076 128.987 121.223 -0.520 0.000 2.335 76 L HA 0.486 4.827 4.340 0.002 0.000 0.268 76 L C 0.725 177.236 176.870 -0.598 0.000 1.037 76 L CA -0.606 53.955 54.840 -0.466 0.000 0.895 76 L CB 0.675 42.589 42.059 -0.242 0.000 1.266 76 L HN 0.896 nan 8.230 nan 0.000 0.439 77 G N 2.557 110.856 108.800 -0.835 0.000 2.547 77 G HA2 0.462 4.424 3.960 0.002 0.000 0.291 77 G HA3 0.462 4.424 3.960 0.002 0.000 0.291 77 G C -2.544 172.288 174.900 -0.112 0.000 1.211 77 G CA -1.259 43.567 45.100 -0.456 0.000 0.950 77 G HN 0.286 nan 8.290 nan 0.000 0.504 78 P HA 0.178 nan 4.420 nan 0.000 0.263 78 P C -0.148 177.163 177.300 0.018 0.000 1.247 78 P CA 0.196 63.313 63.100 0.029 0.000 0.876 78 P CB 0.915 32.646 31.700 0.051 0.000 0.928 79 S N 1.176 116.879 115.700 0.005 0.000 3.798 79 S HA 0.172 4.643 4.470 0.002 0.000 0.227 79 S C 0.960 175.567 174.600 0.011 0.000 1.126 79 S CA 0.127 58.332 58.200 0.008 0.000 1.030 79 S CB -0.433 62.765 63.200 -0.003 0.000 1.189 79 S HN 0.522 nan 8.310 nan 0.000 0.464 80 G N 2.450 111.254 108.800 0.006 0.000 2.503 80 G HA2 0.440 4.401 3.960 0.002 0.000 0.257 80 G HA3 0.440 4.401 3.960 0.002 0.000 0.257 80 G C 0.051 174.972 174.900 0.034 0.000 1.214 80 G CA 0.293 45.405 45.100 0.020 0.000 0.839 80 G HN 0.504 nan 8.290 nan 0.000 0.559 81 S N 0.960 116.692 115.700 0.053 0.000 2.599 81 S HA -0.037 4.435 4.470 0.002 0.000 0.303 81 S C 0.450 175.092 174.600 0.069 0.000 1.267 81 S CA 0.017 58.255 58.200 0.062 0.000 1.055 81 S CB 0.476 63.801 63.200 0.209 0.000 0.790 81 S HN 0.536 nan 8.310 nan 0.000 0.500 82 Q N 2.597 122.426 119.800 0.049 0.000 2.340 82 Q HA 0.358 4.699 4.340 0.002 0.000 0.249 82 Q C 0.260 176.323 176.000 0.104 0.000 0.957 82 Q CA -0.487 55.373 55.803 0.096 0.000 0.882 82 Q CB 0.619 29.447 28.738 0.150 0.000 1.235 82 Q HN 0.785 nan 8.270 nan 0.000 0.439 83 I N 1.722 122.360 120.570 0.114 0.000 3.247 83 I HA -0.178 3.993 4.170 0.002 0.000 0.309 83 I C 1.239 177.392 176.117 0.060 0.000 1.246 83 I CA 1.443 62.792 61.300 0.082 0.000 1.384 83 I CB -0.873 37.181 38.000 0.091 0.000 1.401 83 I HN 0.928 nan 8.210 nan 0.000 0.520 84 G N 4.017 112.843 108.800 0.043 0.000 2.336 84 G HA2 -0.243 3.719 3.960 0.002 0.000 0.194 84 G HA3 -0.243 3.719 3.960 0.002 0.000 0.194 84 G C 0.679 175.614 174.900 0.059 0.000 0.999 84 G CA 0.242 45.357 45.100 0.026 0.000 0.669 84 G HN 0.664 nan 8.290 nan 0.000 0.482 85 H N 1.423 120.478 119.070 -0.025 0.000 2.306 85 H HA 0.199 4.756 4.556 0.002 0.000 0.307 85 H C 2.367 177.682 175.328 -0.022 0.000 1.061 85 H CA 2.258 58.290 56.048 -0.026 0.000 1.359 85 H CB 0.090 29.840 29.762 -0.020 0.000 1.407 85 H HN 0.471 nan 8.280 nan 0.000 0.517 86 K N -0.572 119.793 120.400 -0.058 0.000 2.360 86 K HA 0.101 4.422 4.320 0.002 0.000 0.196 86 K C -0.017 176.545 176.600 -0.063 0.000 1.049 86 K CA 0.061 56.272 56.287 -0.125 0.000 1.049 86 K CB 0.933 33.392 32.500 -0.069 0.000 0.881 86 K HN 0.279 nan 8.250 nan 0.000 0.542 87 E N 0.722 120.904 120.200 -0.030 0.000 2.356 87 E HA 0.180 4.531 4.350 0.002 0.000 0.275 87 E C -1.500 175.077 176.600 -0.038 0.000 0.904 87 E CA -0.723 55.656 56.400 -0.035 0.000 0.757 87 E CB 2.293 31.980 29.700 -0.022 0.000 1.232 87 E HN 0.096 nan 8.360 nan 0.000 0.442 88 S N 3.529 119.193 115.700 -0.059 0.000 2.560 88 S HA 0.039 4.511 4.470 0.002 0.000 0.284 88 S C 1.695 176.244 174.600 -0.085 0.000 1.327 88 S CA -0.607 57.545 58.200 -0.080 0.000 1.055 88 S CB 0.207 63.341 63.200 -0.110 0.000 0.868 88 S HN 0.502 nan 8.310 nan 0.000 0.506 89 I N 4.633 125.151 120.570 -0.086 0.000 2.163 89 I HA -0.165 4.007 4.170 0.002 0.000 0.243 89 I C 2.428 178.471 176.117 -0.124 0.000 1.085 89 I CA 1.550 62.799 61.300 -0.086 0.000 1.347 89 I CB -1.451 36.501 38.000 -0.079 0.000 1.044 89 I HN 0.757 nan 8.210 nan 0.000 0.408 90 K N 0.639 120.900 120.400 -0.233 0.000 2.113 90 K HA -0.233 4.088 4.320 0.002 0.000 0.208 90 K C 1.568 178.004 176.600 -0.273 0.000 1.047 90 K CA 1.959 57.961 56.287 -0.474 0.000 0.928 90 K CB 0.051 32.151 32.500 -0.667 0.000 0.716 90 K HN 0.339 nan 8.250 nan 0.000 0.446 91 D N -0.900 119.400 120.400 -0.167 0.000 2.162 91 D HA -0.060 4.581 4.640 0.002 0.000 0.205 91 D C 1.817 178.084 176.300 -0.054 0.000 0.964 91 D CA 0.951 54.892 54.000 -0.098 0.000 0.847 91 D CB -0.460 40.292 40.800 -0.079 0.000 0.988 91 D HN 0.111 nan 8.370 nan 0.000 0.480 92 T N 1.028 115.553 114.554 -0.049 0.000 2.652 92 T HA -0.180 4.171 4.350 0.002 0.000 0.267 92 T C 2.005 176.695 174.700 -0.015 0.000 1.039 92 T CA 1.916 64.001 62.100 -0.024 0.000 1.153 92 T CB -0.374 68.480 68.868 -0.025 0.000 0.863 92 T HN 0.192 nan 8.240 nan 0.000 0.428 93 A N 1.348 124.154 122.820 -0.023 0.000 1.865 93 A HA -0.163 4.158 4.320 0.002 0.000 0.217 93 A C 2.319 179.919 177.584 0.027 0.000 1.191 93 A CA 2.103 54.139 52.037 -0.001 0.000 0.623 93 A CB -0.671 18.347 19.000 0.030 0.000 0.826 93 A HN 0.375 nan 8.150 nan 0.000 0.444 94 R N -0.965 119.554 120.500 0.031 0.000 2.105 94 R HA -0.093 4.249 4.340 0.002 0.000 0.239 94 R C 1.986 178.306 176.300 0.033 0.000 1.135 94 R CA 1.560 57.686 56.100 0.043 0.000 0.967 94 R CB -0.458 29.854 30.300 0.020 0.000 0.861 94 R HN 0.393 nan 8.270 nan 0.000 0.442 95 V N 0.281 120.210 119.914 0.025 0.000 2.346 95 V HA -0.171 3.950 4.120 0.002 0.000 0.244 95 V C 2.137 178.269 176.094 0.063 0.000 1.037 95 V CA 1.460 63.781 62.300 0.035 0.000 1.029 95 V CB -0.328 31.513 31.823 0.029 0.000 0.663 95 V HN 0.276 nan 8.190 nan 0.000 0.454 96 L N 0.588 121.857 121.223 0.077 0.000 2.042 96 L HA -0.145 4.196 4.340 0.002 0.000 0.210 96 L C 2.517 179.481 176.870 0.156 0.000 1.076 96 L CA 1.894 56.822 54.840 0.146 0.000 0.749 96 L CB -0.989 41.113 42.059 0.072 0.000 0.893 96 L HN 0.488 nan 8.230 nan 0.000 0.432 97 G N -1.004 107.844 108.800 0.081 0.000 2.559 97 G HA2 -0.181 3.781 3.960 0.002 0.000 0.216 97 G HA3 -0.181 3.781 3.960 0.002 0.000 0.216 97 G C 1.615 176.546 174.900 0.050 0.000 1.126 97 G CA 0.073 45.209 45.100 0.061 0.000 0.778 97 G HN 0.152 nan 8.290 nan 0.000 0.543 98 R N -0.544 119.983 120.500 0.045 0.000 2.193 98 R HA 0.260 4.602 4.340 0.002 0.000 0.213 98 R C 2.114 178.405 176.300 -0.015 0.000 1.055 98 R CA 0.591 56.702 56.100 0.019 0.000 0.995 98 R CB -0.297 30.012 30.300 0.016 0.000 0.893 98 R HN 0.434 nan 8.270 nan 0.000 0.459 99 M N -1.817 117.762 119.600 -0.034 0.000 2.740 99 M HA 0.144 4.626 4.480 0.002 0.000 0.253 99 M C -0.306 175.777 176.300 -0.361 0.000 1.341 99 M CA 0.439 55.611 55.300 -0.214 0.000 1.176 99 M CB 0.554 32.965 32.600 -0.315 0.000 1.310 99 M HN -0.165 nan 8.290 nan 0.000 0.531 100 Y N 0.435 120.741 120.300 0.010 0.000 2.419 100 Y HA 0.163 4.715 4.550 0.002 0.000 0.328 100 Y C 0.919 176.817 175.900 -0.002 0.000 1.162 100 Y CA -0.679 57.428 58.100 0.013 0.000 1.174 100 Y CB 0.641 39.104 38.460 0.005 0.000 1.228 100 Y HN 0.024 nan 8.280 nan 0.000 0.473 101 D N 0.921 121.427 120.400 0.176 0.000 2.348 101 D HA 0.164 4.806 4.640 0.002 0.000 0.211 101 D C 0.388 176.714 176.300 0.044 0.000 0.998 101 D CA 0.623 54.675 54.000 0.087 0.000 0.873 101 D CB 0.663 41.524 40.800 0.102 0.000 0.925 101 D HN 0.728 nan 8.370 nan 0.000 0.524 102 G N 0.413 109.259 108.800 0.076 0.000 2.702 102 G HA2 0.527 4.488 3.960 0.002 0.000 0.296 102 G HA3 0.527 4.488 3.960 0.002 0.000 0.296 102 G C -1.538 173.280 174.900 -0.138 0.000 1.463 102 G CA -0.628 44.423 45.100 -0.081 0.000 0.890 102 G HN -0.014 nan 8.290 nan 0.000 0.534 103 I N 1.309 121.628 120.570 -0.417 0.000 2.466 103 I HA 0.352 4.523 4.170 0.002 0.000 0.289 103 I C -0.202 175.708 176.117 -0.346 0.000 1.026 103 I CA -0.796 60.322 61.300 -0.304 0.000 1.078 103 I CB 2.297 40.144 38.000 -0.256 0.000 1.249 103 I HN 0.382 nan 8.210 nan 0.000 0.429 104 Q N 6.168 125.855 119.800 -0.188 0.000 2.243 104 Q HA 0.294 4.635 4.340 0.002 0.000 0.252 104 Q C -2.022 173.806 176.000 -0.287 0.000 0.909 104 Q CA -0.404 55.275 55.803 -0.207 0.000 0.922 104 Q CB 2.136 30.424 28.738 -0.749 0.000 1.215 104 Q HN 0.633 nan 8.270 nan 0.000 0.427 105 Y N 3.337 123.457 120.300 -0.299 0.000 2.391 105 Y HA 0.530 5.081 4.550 0.002 0.000 0.341 105 Y C -1.407 174.331 175.900 -0.269 0.000 0.965 105 Y CA -0.905 57.015 58.100 -0.299 0.000 1.067 105 Y CB 1.483 39.835 38.460 -0.180 0.000 1.199 105 Y HN 0.711 nan 8.280 nan 0.000 0.450 106 R N 4.448 124.287 120.500 -1.102 0.000 2.532 106 R HA 0.765 5.106 4.340 0.002 0.000 0.297 106 R C -0.844 174.842 176.300 -1.023 0.000 0.984 106 R CA -0.045 55.588 56.100 -0.778 0.000 0.884 106 R CB 1.538 31.613 30.300 -0.375 0.000 1.182 106 R HN 0.998 nan 8.270 nan 0.000 0.442 107 G N 2.072 110.415 108.800 -0.762 0.000 2.623 107 G HA2 0.040 4.001 3.960 0.002 0.000 0.085 107 G HA3 0.040 4.001 3.960 0.002 0.000 0.085 107 G C -1.188 173.446 174.900 -0.444 0.000 1.116 107 G CA -0.284 44.402 45.100 -0.690 0.000 1.200 107 G HN 0.397 nan 8.290 nan 0.000 0.556 108 Y N 0.777 121.178 120.300 0.168 0.000 3.261 108 Y HA 0.551 5.102 4.550 0.002 0.000 0.402 108 Y C 1.979 177.966 175.900 0.145 0.000 1.018 108 Y CA 0.533 58.714 58.100 0.135 0.000 1.583 108 Y CB -0.736 37.794 38.460 0.116 0.000 1.391 108 Y HN 0.610 nan 8.280 nan 0.000 0.689 109 G N -0.344 108.633 108.800 0.295 0.000 2.572 109 G HA2 0.106 4.067 3.960 0.002 0.000 0.261 109 G HA3 0.106 4.067 3.960 0.002 0.000 0.261 109 G C 0.348 175.337 174.900 0.149 0.000 1.197 109 G CA -0.399 44.801 45.100 0.167 0.000 0.870 109 G HN 0.364 nan 8.290 nan 0.000 0.548 110 Q N -0.321 119.554 119.800 0.125 0.000 2.364 110 Q HA -0.099 4.243 4.340 0.002 0.000 0.207 110 Q C 2.399 178.427 176.000 0.047 0.000 0.970 110 Q CA 1.388 57.266 55.803 0.125 0.000 0.888 110 Q CB 0.128 28.983 28.738 0.194 0.000 0.951 110 Q HN 0.842 nan 8.270 nan 0.000 0.469 111 E N 0.457 120.677 120.200 0.033 0.000 2.077 111 E HA -0.167 4.184 4.350 0.002 0.000 0.193 111 E C 1.837 178.403 176.600 -0.056 0.000 0.989 111 E CA 1.019 57.418 56.400 -0.002 0.000 0.800 111 E CB -0.282 29.421 29.700 0.006 0.000 0.746 111 E HN 0.209 nan 8.360 nan 0.000 0.452 112 I N 1.599 122.118 120.570 -0.084 0.000 2.179 112 I HA -0.203 3.968 4.170 0.002 0.000 0.242 112 I C 2.497 178.364 176.117 -0.416 0.000 1.088 112 I CA 1.062 62.224 61.300 -0.231 0.000 1.357 112 I CB -1.433 36.420 38.000 -0.244 0.000 1.051 112 I HN 0.091 nan 8.210 nan 0.000 0.409 113 V N 0.079 119.741 119.914 -0.419 0.000 2.343 113 V HA -0.203 3.918 4.120 0.002 0.000 0.247 113 V C 2.390 178.351 176.094 -0.223 0.000 1.051 113 V CA 1.730 63.815 62.300 -0.358 0.000 1.036 113 V CB -1.158 30.605 31.823 -0.099 0.000 0.654 113 V HN 0.241 nan 8.190 nan 0.000 0.451 114 E N 0.680 120.799 120.200 -0.136 0.000 2.150 114 E HA -0.117 4.234 4.350 0.002 0.000 0.193 114 E C 2.238 178.774 176.600 -0.107 0.000 0.985 114 E CA 1.697 58.033 56.400 -0.106 0.000 0.814 114 E CB -0.285 29.382 29.700 -0.056 0.000 0.752 114 E HN 0.719 nan 8.360 nan 0.000 0.466 115 T N 0.131 114.630 114.554 -0.092 0.000 2.937 115 T HA 0.014 4.366 4.350 0.002 0.000 0.260 115 T C 1.803 176.498 174.700 -0.009 0.000 1.051 115 T CA 0.410 62.504 62.100 -0.010 0.000 1.141 115 T CB -0.083 68.790 68.868 0.007 0.000 0.879 115 T HN 0.089 nan 8.240 nan 0.000 0.459 116 L N 0.987 122.130 121.223 -0.133 0.000 2.042 116 L HA -0.130 4.211 4.340 0.002 0.000 0.210 116 L C 3.058 179.815 176.870 -0.189 0.000 1.076 116 L CA 1.302 56.052 54.840 -0.150 0.000 0.749 116 L CB -0.664 41.246 42.059 -0.249 0.000 0.893 116 L HN 0.264 nan 8.230 nan 0.000 0.432 117 A N -0.409 122.225 122.820 -0.311 0.000 1.908 117 A HA -0.284 4.038 4.320 0.002 0.000 0.218 117 A C 2.261 179.672 177.584 -0.289 0.000 1.181 117 A CA 2.002 53.700 52.037 -0.565 0.000 0.627 117 A CB -0.562 18.053 19.000 -0.642 0.000 0.818 117 A HN 0.485 nan 8.150 nan 0.000 0.445 118 E N -1.777 118.309 120.200 -0.190 0.000 2.077 118 E HA -0.209 4.142 4.350 0.002 0.000 0.193 118 E C 1.586 177.940 176.600 -0.410 0.000 0.989 118 E CA 1.561 57.796 56.400 -0.275 0.000 0.800 118 E CB -0.146 29.351 29.700 -0.338 0.000 0.746 118 E HN 0.776 nan 8.360 nan 0.000 0.452 119 Y N -0.335 119.926 120.300 -0.064 0.000 2.524 119 Y HA 0.336 4.888 4.550 0.002 0.000 0.270 119 Y C 0.831 176.708 175.900 -0.039 0.000 1.094 119 Y CA 0.163 58.237 58.100 -0.043 0.000 1.276 119 Y CB 0.233 38.665 38.460 -0.048 0.000 1.130 119 Y HN -0.025 nan 8.280 nan 0.000 0.536 120 A N -0.056 122.805 122.820 0.069 0.000 2.511 120 A HA 0.150 4.472 4.320 0.002 0.000 0.242 120 A C 1.191 178.791 177.584 0.026 0.000 1.069 120 A CA 0.323 52.373 52.037 0.020 0.000 0.763 120 A CB 0.095 19.061 19.000 -0.056 0.000 1.001 120 A HN 0.225 nan 8.150 nan 0.000 0.498 121 S N 0.307 116.028 115.700 0.036 0.000 2.660 121 S HA 0.277 4.749 4.470 0.002 0.000 0.227 121 S C 0.390 175.011 174.600 0.034 0.000 0.948 121 S CA 0.319 58.546 58.200 0.044 0.000 0.948 121 S CB -1.087 62.142 63.200 0.049 0.000 0.779 121 S HN 0.841 nan 8.310 nan 0.000 0.487 122 V N -0.807 119.104 119.914 -0.004 0.000 3.019 122 V HA 0.700 4.821 4.120 0.002 0.000 0.317 122 V C -2.811 173.223 176.094 -0.099 0.000 1.094 122 V CA -3.023 59.223 62.300 -0.090 0.000 1.000 122 V CB 1.070 32.830 31.823 -0.104 0.000 1.060 122 V HN -0.115 nan 8.190 nan 0.000 0.443 123 P HA 0.149 nan 4.420 nan 0.000 0.265 123 P C -0.693 176.155 177.300 -0.754 0.000 1.193 123 P CA 0.258 63.179 63.100 -0.298 0.000 0.765 123 P CB 0.972 32.393 31.700 -0.465 0.000 0.823 124 V N 4.429 124.031 119.914 -0.520 0.000 2.409 124 V HA 0.295 4.416 4.120 0.002 0.000 0.291 124 V C -0.237 175.707 176.094 -0.250 0.000 1.020 124 V CA -0.453 61.507 62.300 -0.568 0.000 0.848 124 V CB 0.898 32.453 31.823 -0.448 0.000 0.990 124 V HN 0.526 nan 8.190 nan 0.000 0.430 125 W N 2.880 124.284 121.300 0.173 0.000 2.417 125 W HA 0.462 5.124 4.660 0.002 0.000 0.317 125 W C 0.492 177.168 176.519 0.262 0.000 1.121 125 W CA -0.576 56.959 57.345 0.316 0.000 1.208 125 W CB 0.663 30.352 29.460 0.383 0.000 1.253 125 W HN 0.506 nan 8.180 nan 0.000 0.533 126 N N 2.021 121.041 118.700 0.534 0.000 2.500 126 N HA 0.144 4.885 4.740 0.002 0.000 0.236 126 N C 0.983 176.726 175.510 0.389 0.000 1.022 126 N CA -0.095 53.175 53.050 0.365 0.000 0.935 126 N CB 0.941 39.587 38.487 0.264 0.000 1.147 126 N HN 0.837 nan 8.380 nan 0.000 0.512 127 G N 2.948 111.910 108.800 0.269 0.000 2.650 127 G HA2 0.070 4.032 3.960 0.002 0.000 0.214 127 G HA3 0.070 4.032 3.960 0.002 0.000 0.214 127 G C 0.365 175.437 174.900 0.286 0.000 1.136 127 G CA 0.344 45.612 45.100 0.280 0.000 0.789 127 G HN 0.584 nan 8.290 nan 0.000 0.536 128 L N -0.214 121.125 121.223 0.194 0.000 5.457 128 L HA 0.182 4.523 4.340 0.002 0.000 0.237 128 L C -0.353 176.540 176.870 0.037 0.000 1.130 128 L CA -0.157 54.735 54.840 0.086 0.000 0.814 128 L CB -0.087 41.844 42.059 -0.213 0.000 1.513 128 L HN 0.239 nan 8.230 nan 0.000 0.282 129 T N -0.463 114.150 114.554 0.099 0.000 2.804 129 T HA 0.496 4.847 4.350 0.002 0.000 0.272 129 T C 0.725 175.442 174.700 0.028 0.000 0.986 129 T CA -0.282 61.882 62.100 0.106 0.000 0.999 129 T CB 0.971 69.964 68.868 0.208 0.000 1.307 129 T HN 0.604 nan 8.240 nan 0.000 0.586 130 N N 0.547 119.267 118.700 0.035 0.000 2.331 130 N HA -0.062 4.679 4.740 0.002 0.000 0.180 130 N C 1.285 176.737 175.510 -0.098 0.000 1.019 130 N CA 0.942 53.982 53.050 -0.016 0.000 0.881 130 N CB -0.125 38.371 38.487 0.015 0.000 0.972 130 N HN 0.603 nan 8.380 nan 0.000 0.435 131 E N -0.484 119.640 120.200 -0.127 0.000 2.166 131 E HA 0.215 4.566 4.350 0.002 0.000 0.192 131 E C -0.296 175.854 176.600 -0.751 0.000 0.967 131 E CA 0.563 56.706 56.400 -0.428 0.000 0.840 131 E CB 0.189 29.698 29.700 -0.319 0.000 0.795 131 E HN 0.162 nan 8.360 nan 0.000 0.470 132 F N -1.508 118.460 119.950 0.031 0.000 2.626 132 F HA 0.426 4.954 4.527 0.001 0.000 0.311 132 F C -0.376 175.501 175.800 0.129 0.000 1.088 132 F CA -1.037 56.991 58.000 0.047 0.000 0.949 132 F CB 1.798 40.811 39.000 0.021 0.000 1.322 132 F HN -0.183 nan 8.300 nan 0.000 0.461 133 H N 2.622 121.821 119.070 0.215 0.000 2.695 133 H HA 0.328 4.885 4.556 0.002 0.000 0.222 133 H C -2.351 173.052 175.328 0.125 0.000 1.412 133 H CA -2.639 53.492 56.048 0.138 0.000 1.347 133 H CB 0.773 30.582 29.762 0.078 0.000 1.858 133 H HN 0.152 nan 8.280 nan 0.000 0.519 134 P HA -0.153 nan 4.420 nan 0.000 0.214 134 P C 1.517 178.872 177.300 0.091 0.000 1.162 134 P CA 1.978 65.086 63.100 0.014 0.000 0.879 134 P CB 0.040 31.601 31.700 -0.230 0.000 0.786 135 T N -2.164 112.528 114.554 0.231 0.000 2.778 135 T HA -0.265 4.086 4.350 0.002 0.000 0.269 135 T C 2.054 176.711 174.700 -0.071 0.000 1.050 135 T CA 1.687 63.881 62.100 0.157 0.000 1.137 135 T CB -1.058 67.912 68.868 0.170 0.000 0.860 135 T HN 0.077 nan 8.240 nan 0.000 0.468 136 Q N 1.370 120.985 119.800 -0.309 0.000 1.975 136 Q HA 0.007 4.349 4.340 0.002 0.000 0.205 136 Q C 2.114 178.030 176.000 -0.141 0.000 0.990 136 Q CA 1.597 57.208 55.803 -0.320 0.000 0.845 136 Q CB -0.923 27.437 28.738 -0.629 0.000 0.913 136 Q HN 0.553 nan 8.270 nan 0.000 0.420 137 L N 0.056 121.199 121.223 -0.134 0.000 2.353 137 L HA -0.128 4.214 4.340 0.002 0.000 0.220 137 L C 2.179 179.004 176.870 -0.077 0.000 1.133 137 L CA 0.747 55.529 54.840 -0.097 0.000 0.798 137 L CB -0.297 41.695 42.059 -0.111 0.000 0.922 137 L HN 0.310 nan 8.230 nan 0.000 0.445 138 L N -1.381 119.819 121.223 -0.038 0.000 2.027 138 L HA -0.197 4.144 4.340 0.002 0.000 0.206 138 L C 2.730 179.574 176.870 -0.044 0.000 1.074 138 L CA 1.194 56.016 54.840 -0.030 0.000 0.745 138 L CB -0.568 41.477 42.059 -0.023 0.000 0.898 138 L HN 0.303 nan 8.230 nan 0.000 0.433 139 A N 0.103 122.891 122.820 -0.052 0.000 1.883 139 A HA -0.274 4.048 4.320 0.002 0.000 0.217 139 A C 1.816 179.380 177.584 -0.033 0.000 1.186 139 A CA 2.252 54.267 52.037 -0.038 0.000 0.624 139 A CB -0.649 18.326 19.000 -0.042 0.000 0.822 139 A HN 0.406 nan 8.150 nan 0.000 0.444 140 D N 0.149 120.522 120.400 -0.045 0.000 2.078 140 D HA -0.131 4.511 4.640 0.002 0.000 0.193 140 D C 1.958 178.190 176.300 -0.113 0.000 0.990 140 D CA 1.268 55.231 54.000 -0.063 0.000 0.827 140 D CB -0.583 40.218 40.800 0.001 0.000 0.975 140 D HN 0.426 nan 8.370 nan 0.000 0.451 141 L N 0.073 121.209 121.223 -0.145 0.000 2.042 141 L HA -0.173 4.168 4.340 0.002 0.000 0.210 141 L C 2.445 179.392 176.870 0.128 0.000 1.076 141 L CA 0.514 55.239 54.840 -0.191 0.000 0.749 141 L CB -0.393 41.446 42.059 -0.366 0.000 0.893 141 L HN 0.076 nan 8.230 nan 0.000 0.432 142 L N -0.319 120.958 121.223 0.090 0.000 2.042 142 L HA -0.200 4.141 4.340 0.002 0.000 0.210 142 L C 2.493 179.417 176.870 0.089 0.000 1.076 142 L CA 2.181 57.080 54.840 0.099 0.000 0.749 142 L CB -0.695 41.389 42.059 0.041 0.000 0.893 142 L HN 0.212 nan 8.230 nan 0.000 0.432 143 T N -1.001 113.587 114.554 0.057 0.000 2.833 143 T HA -0.191 4.160 4.350 0.002 0.000 0.269 143 T C 1.878 176.675 174.700 0.162 0.000 1.054 143 T CA 1.881 64.048 62.100 0.111 0.000 1.135 143 T CB -0.270 68.606 68.868 0.014 0.000 0.869 143 T HN 0.323 nan 8.240 nan 0.000 0.466 144 M N 0.804 120.400 119.600 -0.008 0.000 2.123 144 M HA -0.071 4.411 4.480 0.002 0.000 0.263 144 M C 2.703 179.159 176.300 0.260 0.000 1.069 144 M CA 1.386 56.642 55.300 -0.073 0.000 1.133 144 M CB -0.436 31.989 32.600 -0.293 0.000 1.356 144 M HN 0.231 nan 8.290 nan 0.000 0.415 145 Q N 0.540 120.477 119.800 0.228 0.000 2.014 145 Q HA -0.241 4.100 4.340 0.002 0.000 0.207 145 Q C 1.864 177.899 176.000 0.057 0.000 0.993 145 Q CA 1.884 57.722 55.803 0.058 0.000 0.850 145 Q CB -0.480 28.248 28.738 -0.016 0.000 0.916 145 Q HN 0.609 nan 8.270 nan 0.000 0.417 146 E N -0.019 120.210 120.200 0.048 0.000 2.118 146 E HA -0.205 4.147 4.350 0.002 0.000 0.195 146 E C 1.474 178.002 176.600 -0.121 0.000 0.992 146 E CA 1.233 57.594 56.400 -0.066 0.000 0.804 146 E CB -0.177 29.454 29.700 -0.114 0.000 0.741 146 E HN 0.536 nan 8.360 nan 0.000 0.458 147 H N -0.871 118.284 119.070 0.142 0.000 2.539 147 H HA 0.251 4.809 4.556 0.002 0.000 0.269 147 H C 0.099 175.528 175.328 0.169 0.000 0.980 147 H CA 0.278 56.428 56.048 0.168 0.000 1.152 147 H CB 0.389 30.308 29.762 0.262 0.000 1.407 147 H HN -0.056 nan 8.280 nan 0.000 0.564 148 L N 2.369 123.731 121.223 0.232 0.000 2.511 148 L HA 0.258 4.599 4.340 0.002 0.000 0.252 148 L C -2.556 174.347 176.870 0.055 0.000 1.542 148 L CA -1.701 53.224 54.840 0.142 0.000 0.822 148 L CB 1.414 43.592 42.059 0.199 0.000 1.050 148 L HN -0.023 nan 8.230 nan 0.000 0.516 149 P HA 0.065 nan 4.420 nan 0.000 0.264 149 P C 0.900 178.181 177.300 -0.031 0.000 1.193 149 P CA 1.322 64.407 63.100 -0.025 0.000 0.763 149 P CB 1.529 33.209 31.700 -0.034 0.000 0.810 150 G N 3.532 112.299 108.800 -0.056 0.000 2.579 150 G HA2 -0.255 3.707 3.960 0.002 0.000 0.222 150 G HA3 -0.255 3.707 3.960 0.002 0.000 0.222 150 G C 0.237 175.100 174.900 -0.062 0.000 1.201 150 G CA -0.102 44.965 45.100 -0.055 0.000 0.710 150 G HN 0.585 nan 8.290 nan 0.000 0.516 151 K N 2.065 122.442 120.400 -0.040 0.000 2.451 151 K HA 0.517 4.839 4.320 0.002 0.000 0.280 151 K C 0.795 177.341 176.600 -0.089 0.000 1.020 151 K CA 0.297 56.568 56.287 -0.027 0.000 1.008 151 K CB 0.885 33.399 32.500 0.024 0.000 0.917 151 K HN 0.668 nan 8.250 nan 0.000 0.478 152 A N 2.900 125.673 122.820 -0.078 0.000 2.322 152 A HA 0.188 4.509 4.320 0.002 0.000 0.269 152 A C 0.494 178.052 177.584 -0.043 0.000 1.094 152 A CA -0.400 51.555 52.037 -0.136 0.000 0.807 152 A CB 0.060 19.027 19.000 -0.055 0.000 1.047 152 A HN 0.704 nan 8.150 nan 0.000 0.487 153 F N 0.752 120.728 119.950 0.044 0.000 2.307 153 F HA -0.153 4.375 4.527 0.002 0.000 0.301 153 F C 2.096 177.925 175.800 0.048 0.000 1.076 153 F CA 1.289 59.318 58.000 0.048 0.000 1.383 153 F CB -0.672 38.346 39.000 0.030 0.000 1.055 153 F HN 0.606 nan 8.300 nan 0.000 0.526 154 N N 0.611 119.428 118.700 0.195 0.000 2.272 154 N HA -0.178 4.564 4.740 0.002 0.000 0.185 154 N C 0.907 176.480 175.510 0.106 0.000 1.014 154 N CA 1.277 54.402 53.050 0.124 0.000 0.870 154 N CB -0.201 38.334 38.487 0.079 0.000 0.975 154 N HN 0.446 nan 8.380 nan 0.000 0.433 155 E N -1.020 119.246 120.200 0.110 0.000 2.558 155 E HA 0.234 4.585 4.350 0.002 0.000 0.205 155 E C -0.184 176.486 176.600 0.116 0.000 1.006 155 E CA -0.090 56.363 56.400 0.090 0.000 0.961 155 E CB 0.444 30.180 29.700 0.060 0.000 1.044 155 E HN 0.241 nan 8.360 nan 0.000 0.465 156 M N 0.497 120.201 119.600 0.174 0.000 2.578 156 M HA 0.401 4.882 4.480 0.002 0.000 0.321 156 M C -0.377 176.040 176.300 0.194 0.000 1.182 156 M CA -0.521 54.914 55.300 0.225 0.000 0.965 156 M CB 2.100 34.930 32.600 0.383 0.000 1.694 156 M HN -0.235 nan 8.290 nan 0.000 0.461 157 T N 2.928 117.593 114.554 0.185 0.000 2.770 157 T HA 0.583 4.935 4.350 0.002 0.000 0.283 157 T C -0.883 173.941 174.700 0.207 0.000 0.988 157 T CA -0.566 61.623 62.100 0.149 0.000 0.957 157 T CB 0.895 69.822 68.868 0.098 0.000 0.930 157 T HN 0.496 nan 8.240 nan 0.000 0.443 158 L N 4.223 125.553 121.223 0.178 0.000 2.313 158 L HA 0.671 5.013 4.340 0.002 0.000 0.283 158 L C -0.896 176.074 176.870 0.167 0.000 1.013 158 L CA -0.810 54.156 54.840 0.209 0.000 0.816 158 L CB 1.250 43.391 42.059 0.137 0.000 1.236 158 L HN 0.375 nan 8.230 nan 0.000 0.419 159 V N 4.724 124.756 119.914 0.197 0.000 2.398 159 V HA 0.265 4.387 4.120 0.002 0.000 0.286 159 V C -1.035 175.187 176.094 0.213 0.000 1.026 159 V CA -0.507 61.895 62.300 0.169 0.000 0.868 159 V CB 1.526 33.437 31.823 0.147 0.000 0.982 159 V HN 0.545 nan 8.190 nan 0.000 0.443 160 Y N 4.688 125.028 120.300 0.066 0.000 2.328 160 Y HA 0.745 5.296 4.550 0.002 0.000 0.333 160 Y C 0.043 175.979 175.900 0.060 0.000 0.958 160 Y CA -0.573 57.556 58.100 0.048 0.000 1.167 160 Y CB 1.198 39.591 38.460 -0.111 0.000 1.151 160 Y HN 0.717 nan 8.280 nan 0.000 0.470 161 A N 4.287 126.900 122.820 -0.345 0.000 2.340 161 A HA 0.932 5.253 4.320 0.002 0.000 0.331 161 A C 0.380 177.814 177.584 -0.251 0.000 1.140 161 A CA 0.081 52.039 52.037 -0.132 0.000 0.801 161 A CB 0.726 19.772 19.000 0.076 0.000 1.234 161 A HN 1.736 nan 8.150 nan 0.000 0.469 162 G N 0.770 109.494 108.800 -0.127 0.000 2.384 162 G HA2 0.131 4.092 3.960 0.002 0.000 0.200 162 G HA3 0.131 4.092 3.960 0.002 0.000 0.200 162 G C -0.700 174.188 174.900 -0.021 0.000 1.205 162 G CA 0.080 45.155 45.100 -0.041 0.000 1.116 162 G HN 1.155 nan 8.290 nan 0.000 0.547 163 D N 0.859 121.325 120.400 0.110 0.000 2.304 163 D HA 0.713 5.355 4.640 0.002 0.000 0.250 163 D C 0.779 177.221 176.300 0.237 0.000 1.107 163 D CA 0.969 55.039 54.000 0.117 0.000 0.885 163 D CB 1.265 42.129 40.800 0.106 0.000 1.192 163 D HN 1.324 nan 8.370 nan 0.000 0.436 164 A N 3.755 126.668 122.820 0.155 0.000 2.653 164 A HA 0.117 4.439 4.320 0.002 0.000 0.248 164 A C 0.865 178.462 177.584 0.022 0.000 1.211 164 A CA -0.340 51.760 52.037 0.106 0.000 0.991 164 A CB 0.054 19.134 19.000 0.132 0.000 1.252 164 A HN 0.436 nan 8.150 nan 0.000 0.593 165 R N 1.896 122.415 120.500 0.031 0.000 3.235 165 R HA 0.420 4.762 4.340 0.002 0.000 0.232 165 R C -0.379 175.900 176.300 -0.036 0.000 1.475 165 R CA 0.723 56.822 56.100 -0.002 0.000 1.405 165 R CB -0.895 29.410 30.300 0.008 0.000 1.266 165 R HN 0.756 nan 8.270 nan 0.000 0.650 166 N N -0.362 118.293 118.700 -0.077 0.000 3.356 166 N HA 0.002 4.744 4.740 0.002 0.000 0.246 166 N C -0.451 174.964 175.510 -0.158 0.000 1.480 166 N CA -0.884 52.110 53.050 -0.093 0.000 0.877 166 N CB 0.231 38.694 38.487 -0.040 0.000 1.431 166 N HN 0.137 nan 8.380 nan 0.000 0.500 167 N N -0.052 118.552 118.700 -0.160 0.000 2.364 167 N HA -0.133 4.609 4.740 0.002 0.000 0.183 167 N C 0.860 176.292 175.510 -0.129 0.000 1.022 167 N CA 1.468 54.407 53.050 -0.187 0.000 0.883 167 N CB -0.296 38.119 38.487 -0.121 0.000 0.965 167 N HN 0.502 nan 8.380 nan 0.000 0.438 168 M N 0.233 119.751 119.600 -0.136 0.000 2.193 168 M HA 0.156 4.638 4.480 0.002 0.000 0.265 168 M C 2.204 178.232 176.300 -0.453 0.000 1.071 168 M CA 1.213 56.373 55.300 -0.233 0.000 1.140 168 M CB -1.551 30.934 32.600 -0.192 0.000 1.369 168 M HN 0.370 nan 8.290 nan 0.000 0.423 169 G N 0.648 109.205 108.800 -0.405 0.000 2.404 169 G HA2 -0.227 3.734 3.960 0.002 0.000 0.215 169 G HA3 -0.227 3.734 3.960 0.002 0.000 0.215 169 G C 1.407 176.154 174.900 -0.257 0.000 1.174 169 G CA 0.732 45.596 45.100 -0.393 0.000 0.780 169 G HN 0.380 nan 8.290 nan 0.000 0.537 170 N N 1.120 119.698 118.700 -0.203 0.000 2.069 170 N HA -0.094 4.648 4.740 0.002 0.000 0.191 170 N C 2.507 178.006 175.510 -0.019 0.000 1.031 170 N CA 1.459 54.424 53.050 -0.141 0.000 0.852 170 N CB -0.568 37.703 38.487 -0.360 0.000 1.018 170 N HN 0.221 nan 8.380 nan 0.000 0.423 171 S N 0.621 116.301 115.700 -0.032 0.000 2.382 171 S HA -0.017 4.454 4.470 0.002 0.000 0.228 171 S C 1.907 176.444 174.600 -0.106 0.000 1.027 171 S CA 0.813 59.024 58.200 0.019 0.000 0.991 171 S CB -0.085 63.120 63.200 0.009 0.000 0.823 171 S HN 0.251 nan 8.310 nan 0.000 0.469 172 M N 1.151 120.609 119.600 -0.237 0.000 2.086 172 M HA -0.016 4.465 4.480 0.002 0.000 0.261 172 M C 2.086 178.293 176.300 -0.156 0.000 1.067 172 M CA 1.324 56.467 55.300 -0.262 0.000 1.116 172 M CB -1.631 30.745 32.600 -0.374 0.000 1.348 172 M HN 0.296 nan 8.290 nan 0.000 0.407 173 L N -0.117 121.034 121.223 -0.119 0.000 1.989 173 L HA -0.243 4.099 4.340 0.002 0.000 0.211 173 L C 2.414 179.262 176.870 -0.036 0.000 1.071 173 L CA 1.486 56.287 54.840 -0.066 0.000 0.749 173 L CB -0.838 41.199 42.059 -0.038 0.000 0.890 173 L HN 0.387 nan 8.230 nan 0.000 0.431 174 E N 0.129 120.328 120.200 -0.002 0.000 2.153 174 E HA -0.219 4.132 4.350 0.002 0.000 0.194 174 E C 2.261 178.838 176.600 -0.039 0.000 0.988 174 E CA 1.085 57.480 56.400 -0.007 0.000 0.811 174 E CB -0.172 29.529 29.700 0.003 0.000 0.746 174 E HN 0.536 nan 8.360 nan 0.000 0.466 175 A N 1.801 124.578 122.820 -0.071 0.000 1.855 175 A HA -0.087 4.235 4.320 0.002 0.000 0.215 175 A C 2.465 179.986 177.584 -0.104 0.000 1.191 175 A CA 1.652 53.623 52.037 -0.111 0.000 0.613 175 A CB -0.710 18.191 19.000 -0.166 0.000 0.829 175 A HN 0.288 nan 8.150 nan 0.000 0.442 176 A N -0.050 122.717 122.820 -0.089 0.000 1.883 176 A HA 0.093 4.415 4.320 0.002 0.000 0.217 176 A C 2.526 180.090 177.584 -0.033 0.000 1.186 176 A CA 2.375 54.376 52.037 -0.061 0.000 0.624 176 A CB -1.144 17.825 19.000 -0.052 0.000 0.822 176 A HN 1.159 nan 8.150 nan 0.000 0.444 177 A N -0.467 122.336 122.820 -0.028 0.000 1.940 177 A HA -0.059 4.263 4.320 0.002 0.000 0.219 177 A C 1.952 179.537 177.584 0.001 0.000 1.176 177 A CA 1.582 53.612 52.037 -0.012 0.000 0.631 177 A CB -0.501 18.491 19.000 -0.013 0.000 0.814 177 A HN 0.482 nan 8.150 nan 0.000 0.446 178 L N -1.253 119.970 121.223 -0.001 0.000 2.592 178 L HA 0.055 4.396 4.340 0.002 0.000 0.227 178 L C 1.689 178.584 176.870 0.040 0.000 1.127 178 L CA 0.834 55.688 54.840 0.025 0.000 0.884 178 L CB -0.147 41.934 42.059 0.035 0.000 1.065 178 L HN 0.353 nan 8.230 nan 0.000 0.457 179 T N -1.428 113.139 114.554 0.022 0.000 3.075 179 T HA 0.197 4.548 4.350 0.002 0.000 0.251 179 T C 1.154 175.915 174.700 0.101 0.000 0.979 179 T CA 0.760 62.896 62.100 0.060 0.000 1.033 179 T CB 0.874 69.689 68.868 -0.088 0.000 1.104 179 T HN 0.367 nan 8.240 nan 0.000 0.473 180 G N 1.914 110.748 108.800 0.057 0.000 2.140 180 G HA2 -0.170 3.791 3.960 0.002 0.000 0.211 180 G HA3 -0.170 3.791 3.960 0.002 0.000 0.211 180 G C -0.105 174.837 174.900 0.070 0.000 1.013 180 G CA -0.290 44.847 45.100 0.062 0.000 0.705 180 G HN 0.472 nan 8.290 nan 0.000 0.508 181 L N 0.708 121.960 121.223 0.049 0.000 2.371 181 L HA 0.377 4.718 4.340 0.002 0.000 0.272 181 L C 0.649 177.543 176.870 0.040 0.000 1.124 181 L CA -0.583 54.291 54.840 0.057 0.000 0.816 181 L CB 0.911 42.979 42.059 0.016 0.000 1.129 181 L HN 0.233 nan 8.230 nan 0.000 0.448 182 D N 4.307 124.742 120.400 0.058 0.000 2.416 182 D HA 0.098 4.739 4.640 0.002 0.000 0.240 182 D C -0.781 175.545 176.300 0.043 0.000 1.250 182 D CA -0.083 53.943 54.000 0.044 0.000 0.967 182 D CB 0.318 41.150 40.800 0.054 0.000 1.059 182 D HN 0.143 nan 8.370 nan 0.000 0.512 183 L N 4.248 125.481 121.223 0.016 0.000 2.296 183 L HA 0.551 4.892 4.340 0.002 0.000 0.286 183 L C -0.919 175.950 176.870 -0.001 0.000 1.023 183 L CA -0.708 54.138 54.840 0.010 0.000 0.812 183 L CB 0.920 42.964 42.059 -0.024 0.000 1.223 183 L HN 0.328 nan 8.230 nan 0.000 0.421 184 R N 5.255 125.768 120.500 0.022 0.000 2.409 184 R HA 0.548 4.890 4.340 0.002 0.000 0.313 184 R C -0.985 175.327 176.300 0.020 0.000 0.953 184 R CA -0.334 55.767 56.100 0.002 0.000 0.849 184 R CB 1.755 32.069 30.300 0.024 0.000 1.171 184 R HN 0.582 nan 8.270 nan 0.000 0.458 185 L N 3.328 124.527 121.223 -0.040 0.000 2.255 185 L HA 0.397 4.738 4.340 0.002 0.000 0.289 185 L C -0.311 176.529 176.870 -0.050 0.000 1.046 185 L CA -0.835 54.004 54.840 -0.002 0.000 0.816 185 L CB 1.396 43.411 42.059 -0.072 0.000 1.197 185 L HN 0.358 nan 8.230 nan 0.000 0.427 186 V N 3.830 123.763 119.914 0.031 0.000 2.184 186 V HA 0.513 4.634 4.120 0.002 0.000 0.262 186 V C 0.470 176.509 176.094 -0.091 0.000 1.209 186 V CA -0.158 62.179 62.300 0.061 0.000 1.070 186 V CB 0.428 32.342 31.823 0.152 0.000 1.244 186 V HN 0.812 nan 8.190 nan 0.000 0.477 187 A N 6.014 128.761 122.820 -0.122 0.000 2.413 187 A HA 1.007 5.328 4.320 0.002 0.000 0.307 187 A C -2.940 174.578 177.584 -0.110 0.000 1.087 187 A CA -2.010 49.858 52.037 -0.282 0.000 0.750 187 A CB 1.950 21.008 19.000 0.096 0.000 1.296 187 A HN 0.401 nan 8.150 nan 0.000 0.423 188 P HA 0.053 nan 4.420 nan 0.000 0.269 188 P C 0.311 177.438 177.300 -0.289 0.000 1.215 188 P CA 0.040 63.086 63.100 -0.090 0.000 0.780 188 P CB 0.643 32.294 31.700 -0.081 0.000 0.898 189 Q N 2.268 121.659 119.800 -0.682 0.000 2.181 189 Q HA -0.206 4.135 4.340 0.002 0.000 0.205 189 Q C 1.816 177.213 176.000 -1.005 0.000 0.980 189 Q CA 1.910 56.627 55.803 -1.810 0.000 0.862 189 Q CB -0.568 27.254 28.738 -1.527 0.000 0.905 189 Q HN 0.543 nan 8.270 nan 0.000 0.429 190 A N -0.469 122.049 122.820 -0.505 0.000 2.076 190 A HA -0.156 4.166 4.320 0.002 0.000 0.220 190 A C 1.735 179.188 177.584 -0.219 0.000 1.160 190 A CA 1.224 53.082 52.037 -0.298 0.000 0.653 190 A CB -0.386 18.500 19.000 -0.191 0.000 0.801 190 A HN 0.557 nan 8.150 nan 0.000 0.455 191 C N -0.584 118.587 119.300 -0.215 0.000 2.563 191 C HA 0.269 4.730 4.460 0.002 0.000 0.307 191 C C -0.099 174.962 174.990 0.118 0.000 1.371 191 C CA -1.567 57.418 59.018 -0.056 0.000 1.772 191 C CB -1.815 25.889 27.740 -0.060 0.000 2.283 191 C HN 0.604 nan 8.230 nan 0.000 0.570 192 W N 2.886 124.152 121.300 -0.057 0.000 2.251 192 W HA 0.336 4.996 4.660 0.001 0.000 0.329 192 W C -2.039 174.449 176.519 -0.052 0.000 1.234 192 W CA -3.037 54.278 57.345 -0.050 0.000 1.228 192 W CB -0.389 29.047 29.460 -0.039 0.000 1.135 192 W HN 0.058 nan 8.180 nan 0.000 0.576 193 P HA -0.051 nan 4.420 nan 0.000 0.271 193 P C 0.054 177.384 177.300 0.049 0.000 1.216 193 P CA -0.017 63.107 63.100 0.040 0.000 0.771 193 P CB 0.974 32.661 31.700 -0.022 0.000 0.864 194 E N 3.683 123.892 120.200 0.015 0.000 2.694 194 E HA -0.114 4.237 4.350 0.002 0.000 0.250 194 E C 1.100 177.719 176.600 0.032 0.000 0.963 194 E CA 0.411 56.825 56.400 0.022 0.000 0.949 194 E CB 0.628 30.325 29.700 -0.005 0.000 0.911 194 E HN 0.482 nan 8.360 nan 0.000 0.500 195 A N 6.273 129.123 122.820 0.050 0.000 1.900 195 A HA -0.348 3.973 4.320 0.002 0.000 0.225 195 A C 2.266 179.870 177.584 0.033 0.000 1.414 195 A CA 3.521 55.589 52.037 0.052 0.000 0.702 195 A CB -1.380 17.651 19.000 0.052 0.000 0.845 195 A HN 0.995 nan 8.150 nan 0.000 0.478 196 A N -1.093 121.743 122.820 0.026 0.000 1.892 196 A HA -0.113 4.208 4.320 0.002 0.000 0.218 196 A C 2.261 179.858 177.584 0.022 0.000 1.188 196 A CA 1.713 53.763 52.037 0.021 0.000 0.631 196 A CB -0.663 18.349 19.000 0.020 0.000 0.822 196 A HN 0.605 nan 8.150 nan 0.000 0.447 197 L N -0.134 121.105 121.223 0.027 0.000 2.042 197 L HA -0.195 4.146 4.340 0.002 0.000 0.210 197 L C 2.516 179.396 176.870 0.016 0.000 1.076 197 L CA 1.697 56.557 54.840 0.034 0.000 0.749 197 L CB -0.331 41.755 42.059 0.045 0.000 0.893 197 L HN 0.325 nan 8.230 nan 0.000 0.432 198 V N -0.862 119.056 119.914 0.007 0.000 2.407 198 V HA -0.277 3.845 4.120 0.002 0.000 0.248 198 V C 2.485 178.574 176.094 -0.008 0.000 1.055 198 V CA 2.221 64.516 62.300 -0.010 0.000 1.049 198 V CB -0.989 30.826 31.823 -0.014 0.000 0.662 198 V HN 0.496 nan 8.190 nan 0.000 0.455 199 T N -0.267 114.288 114.554 0.003 0.000 2.708 199 T HA -0.250 4.101 4.350 0.002 0.000 0.266 199 T C 1.853 176.553 174.700 -0.000 0.000 1.037 199 T CA 1.916 64.018 62.100 0.002 0.000 1.146 199 T CB -0.188 68.685 68.868 0.008 0.000 0.865 199 T HN 0.687 nan 8.240 nan 0.000 0.435 200 E N 0.014 120.215 120.200 0.003 0.000 2.028 200 E HA -0.142 4.209 4.350 0.002 0.000 0.191 200 E C 2.321 178.919 176.600 -0.003 0.000 0.988 200 E CA 1.333 57.734 56.400 0.001 0.000 0.799 200 E CB -0.237 29.466 29.700 0.006 0.000 0.755 200 E HN 0.453 nan 8.360 nan 0.000 0.447 201 C N 0.842 120.140 119.300 -0.003 0.000 2.425 201 C HA -0.056 4.405 4.460 0.002 0.000 0.277 201 C C 2.820 177.802 174.990 -0.014 0.000 1.280 201 C CA 0.978 59.991 59.018 -0.008 0.000 1.744 201 C CB -1.119 26.616 27.740 -0.009 0.000 1.989 201 C HN 0.487 nan 8.230 nan 0.000 0.491 202 R N 1.137 121.627 120.500 -0.017 0.000 2.075 202 R HA -0.082 4.260 4.340 0.002 0.000 0.232 202 R C 2.242 178.535 176.300 -0.011 0.000 1.126 202 R CA 1.649 57.737 56.100 -0.019 0.000 0.963 202 R CB -0.396 29.889 30.300 -0.025 0.000 0.858 202 R HN 0.451 nan 8.270 nan 0.000 0.435 203 A N 0.891 123.706 122.820 -0.007 0.000 1.902 203 A HA -0.121 4.201 4.320 0.002 0.000 0.217 203 A C 2.048 179.631 177.584 -0.002 0.000 1.181 203 A CA 1.074 53.109 52.037 -0.004 0.000 0.623 203 A CB -0.399 18.599 19.000 -0.003 0.000 0.818 203 A HN 0.289 nan 8.150 nan 0.000 0.443 204 L N -0.423 120.799 121.223 -0.003 0.000 2.093 204 L HA -0.100 4.241 4.340 0.002 0.000 0.208 204 L C 2.990 179.863 176.870 0.004 0.000 1.085 204 L CA 1.641 56.481 54.840 0.000 0.000 0.755 204 L CB -0.723 41.334 42.059 -0.003 0.000 0.904 204 L HN 0.384 nan 8.230 nan 0.000 0.435 205 A N -0.908 121.912 122.820 -0.000 0.000 1.851 205 A HA -0.304 4.017 4.320 0.002 0.000 0.216 205 A C 2.261 179.851 177.584 0.010 0.000 1.195 205 A CA 1.943 53.982 52.037 0.003 0.000 0.622 205 A CB -0.657 18.339 19.000 -0.007 0.000 0.831 205 A HN 0.491 nan 8.150 nan 0.000 0.444 206 Q N -1.179 118.625 119.800 0.005 0.000 2.077 206 Q HA -0.281 4.060 4.340 0.002 0.000 0.206 206 Q C 2.361 178.368 176.000 0.012 0.000 0.989 206 Q CA 1.855 57.663 55.803 0.008 0.000 0.853 206 Q CB -0.224 28.516 28.738 0.003 0.000 0.907 206 Q HN 0.820 nan 8.270 nan 0.000 0.418 207 Q N 0.135 119.942 119.800 0.010 0.000 2.297 207 Q HA -0.166 4.175 4.340 0.002 0.000 0.208 207 Q C 0.920 176.931 176.000 0.018 0.000 0.981 207 Q CA 0.925 56.735 55.803 0.012 0.000 0.876 207 Q CB 0.169 28.913 28.738 0.009 0.000 0.921 207 Q HN 0.341 nan 8.270 nan 0.000 0.446 208 N N -1.747 116.966 118.700 0.023 0.000 2.205 208 N HA 0.088 4.829 4.740 0.002 0.000 0.201 208 N C 0.392 175.926 175.510 0.039 0.000 1.128 208 N CA 0.886 53.956 53.050 0.033 0.000 0.867 208 N CB 1.591 40.102 38.487 0.041 0.000 0.996 208 N HN 0.371 nan 8.380 nan 0.000 0.503 209 G N -0.380 108.439 108.800 0.033 0.000 2.175 209 G HA2 -0.145 3.816 3.960 0.002 0.000 0.182 209 G HA3 -0.145 3.816 3.960 0.002 0.000 0.182 209 G C 0.338 175.261 174.900 0.038 0.000 1.003 209 G CA -0.117 45.005 45.100 0.035 0.000 0.666 209 G HN 0.573 nan 8.290 nan 0.000 0.506 210 G N -0.560 108.260 108.800 0.034 0.000 3.217 210 G HA2 0.732 4.694 3.960 0.002 0.000 0.213 210 G HA3 0.732 4.694 3.960 0.002 0.000 0.213 210 G C -0.785 174.124 174.900 0.016 0.000 1.294 210 G CA -0.016 45.103 45.100 0.031 0.000 0.987 210 G HN 1.131 nan 8.290 nan 0.000 0.584 211 N N -1.865 116.839 118.700 0.008 0.000 2.928 211 N HA 0.207 4.948 4.740 0.002 0.000 0.247 211 N C -1.735 173.765 175.510 -0.017 0.000 1.141 211 N CA -0.594 52.453 53.050 -0.005 0.000 0.977 211 N CB 1.127 39.611 38.487 -0.006 0.000 1.663 211 N HN 0.406 nan 8.380 nan 0.000 0.509 212 I N 1.952 122.502 120.570 -0.033 0.000 2.315 212 I HA 0.336 4.508 4.170 0.002 0.000 0.291 212 I C -0.077 175.994 176.117 -0.078 0.000 1.006 212 I CA -0.447 60.821 61.300 -0.054 0.000 1.265 212 I CB 1.474 39.437 38.000 -0.063 0.000 1.387 212 I HN 0.545 nan 8.210 nan 0.000 0.475 213 T N 5.449 119.949 114.554 -0.090 0.000 2.791 213 T HA 0.475 4.826 4.350 0.002 0.000 0.288 213 T C -0.333 174.249 174.700 -0.196 0.000 0.999 213 T CA -0.768 61.262 62.100 -0.117 0.000 0.952 213 T CB 1.391 70.217 68.868 -0.071 0.000 0.938 213 T HN 0.170 nan 8.240 nan 0.000 0.444 214 L N 3.550 124.583 121.223 -0.318 0.000 2.265 214 L HA 0.630 4.972 4.340 0.002 0.000 0.288 214 L C 0.614 177.122 176.870 -0.603 0.000 1.058 214 L CA 0.159 54.630 54.840 -0.616 0.000 0.809 214 L CB 1.107 42.638 42.059 -0.881 0.000 1.179 214 L HN 0.962 nan 8.230 nan 0.000 0.429 215 T N 1.604 115.889 114.554 -0.448 0.000 2.778 215 T HA 0.424 4.775 4.350 0.002 0.000 0.293 215 T C 0.353 175.127 174.700 0.124 0.000 1.144 215 T CA -0.326 61.696 62.100 -0.130 0.000 1.010 215 T CB 1.700 70.552 68.868 -0.028 0.000 1.325 215 T HN 0.692 nan 8.240 nan 0.000 0.515 216 E N -0.361 120.009 120.200 0.284 0.000 2.474 216 E HA 0.152 4.503 4.350 0.002 0.000 0.215 216 E C -0.851 175.957 176.600 0.346 0.000 0.867 216 E CA -0.149 56.489 56.400 0.397 0.000 1.135 216 E CB 0.500 30.425 29.700 0.375 0.000 1.147 216 E HN 0.617 nan 8.360 nan 0.000 0.534 217 D N 1.345 121.871 120.400 0.209 0.000 2.351 217 D HA 0.024 4.666 4.640 0.002 0.000 0.251 217 D C 1.115 177.504 176.300 0.148 0.000 1.137 217 D CA -0.125 53.961 54.000 0.143 0.000 0.879 217 D CB 2.033 42.885 40.800 0.086 0.000 1.181 217 D HN -0.245 nan 8.370 nan 0.000 0.448 218 V N 2.362 122.338 119.914 0.102 0.000 2.229 218 V HA -0.256 3.865 4.120 0.002 0.000 0.243 218 V C 2.375 178.513 176.094 0.073 0.000 1.042 218 V CA 2.323 64.682 62.300 0.097 0.000 1.000 218 V CB -0.764 31.062 31.823 0.005 0.000 0.637 218 V HN 0.770 nan 8.190 nan 0.000 0.446 219 A N -0.004 122.842 122.820 0.043 0.000 1.881 219 A HA -0.398 3.923 4.320 0.002 0.000 0.219 219 A C 2.281 179.890 177.584 0.042 0.000 1.215 219 A CA 2.940 54.998 52.037 0.036 0.000 0.648 219 A CB -0.739 18.276 19.000 0.024 0.000 0.832 219 A HN 0.557 nan 8.150 nan 0.000 0.455 220 K N -1.167 119.260 120.400 0.046 0.000 2.001 220 K HA -0.130 4.192 4.320 0.002 0.000 0.214 220 K C 2.059 178.685 176.600 0.044 0.000 1.050 220 K CA 1.872 58.184 56.287 0.042 0.000 0.934 220 K CB -0.678 31.849 32.500 0.045 0.000 0.718 220 K HN 0.399 nan 8.250 nan 0.000 0.443 221 G N -0.229 108.605 108.800 0.057 0.000 2.394 221 G HA2 -0.166 3.795 3.960 0.002 0.000 0.215 221 G HA3 -0.166 3.795 3.960 0.002 0.000 0.215 221 G C 1.457 176.394 174.900 0.061 0.000 1.165 221 G CA 0.723 45.856 45.100 0.054 0.000 0.784 221 G HN 0.228 nan 8.290 nan 0.000 0.535 222 V N 0.812 120.769 119.914 0.071 0.000 2.759 222 V HA -0.119 4.003 4.120 0.002 0.000 0.256 222 V C 2.357 178.482 176.094 0.052 0.000 1.080 222 V CA 1.828 64.170 62.300 0.070 0.000 1.101 222 V CB -0.011 31.856 31.823 0.073 0.000 0.698 222 V HN 0.503 nan 8.190 nan 0.000 0.477 223 E N 1.845 122.070 120.200 0.043 0.000 2.675 223 E HA -0.305 4.046 4.350 0.002 0.000 0.244 223 E C 1.488 178.106 176.600 0.029 0.000 0.956 223 E CA 2.329 58.748 56.400 0.032 0.000 1.237 223 E CB -1.172 28.545 29.700 0.029 0.000 1.217 223 E HN 0.496 nan 8.360 nan 0.000 0.503 224 G N -0.921 107.897 108.800 0.031 0.000 4.804 224 G HA2 0.616 4.577 3.960 0.002 0.000 0.310 224 G HA3 0.616 4.577 3.960 0.002 0.000 0.310 224 G C -0.423 174.494 174.900 0.028 0.000 1.389 224 G CA 0.136 45.251 45.100 0.025 0.000 1.106 224 G HN 0.536 nan 8.290 nan 0.000 0.595 225 A N 0.018 122.860 122.820 0.036 0.000 2.498 225 A HA 0.347 4.668 4.320 0.002 0.000 0.239 225 A C 0.992 178.576 177.584 -0.001 0.000 1.068 225 A CA -0.051 52.014 52.037 0.048 0.000 0.766 225 A CB 0.647 19.690 19.000 0.072 0.000 1.003 225 A HN 0.331 nan 8.150 nan 0.000 0.497 226 D N 0.448 120.847 120.400 -0.002 0.000 2.201 226 D HA 0.153 4.795 4.640 0.002 0.000 0.209 226 D C -0.517 175.490 176.300 -0.489 0.000 0.961 226 D CA 1.362 55.254 54.000 -0.179 0.000 0.861 226 D CB 0.161 40.930 40.800 -0.051 0.000 0.997 226 D HN 0.496 nan 8.370 nan 0.000 0.486 227 F N 0.117 120.111 119.950 0.074 0.000 2.578 227 F HA 0.478 5.006 4.527 0.002 0.000 0.311 227 F C -0.031 175.830 175.800 0.102 0.000 1.094 227 F CA -0.854 57.189 58.000 0.070 0.000 0.923 227 F CB 2.157 41.198 39.000 0.067 0.000 1.230 227 F HN -0.329 nan 8.300 nan 0.000 0.450 228 I N 2.513 123.257 120.570 0.290 0.000 2.509 228 I HA 0.335 4.506 4.170 0.002 0.000 0.293 228 I C -1.582 174.698 176.117 0.271 0.000 1.020 228 I CA -1.001 60.466 61.300 0.279 0.000 1.088 228 I CB 2.346 40.499 38.000 0.256 0.000 1.267 228 I HN 0.509 nan 8.210 nan 0.000 0.430 229 Y N 4.481 124.829 120.300 0.081 0.000 2.462 229 Y HA 0.646 5.197 4.550 0.003 0.000 0.346 229 Y C -0.202 175.583 175.900 -0.192 0.000 0.976 229 Y CA -0.431 57.628 58.100 -0.068 0.000 1.044 229 Y CB 2.122 40.608 38.460 0.042 0.000 1.230 229 Y HN 0.607 nan 8.280 nan 0.000 0.455 230 T N 3.026 117.631 114.554 0.085 0.000 2.731 230 T HA 0.524 4.875 4.350 0.002 0.000 0.300 230 T C -2.268 172.263 174.700 -0.281 0.000 1.283 230 T CA -0.390 61.619 62.100 -0.152 0.000 1.005 230 T CB 1.699 70.583 68.868 0.026 0.000 1.420 230 T HN 0.713 nan 8.240 nan 0.000 0.503 231 D N -0.376 119.822 120.400 -0.337 0.000 2.639 231 D HA 0.422 5.063 4.640 0.002 0.000 0.271 231 D C -0.763 175.415 176.300 -0.204 0.000 1.254 231 D CA -0.326 53.385 54.000 -0.483 0.000 0.810 231 D CB 1.675 42.449 40.800 -0.044 0.000 1.351 231 D HN 0.469 nan 8.370 nan 0.000 0.427 232 V N 2.741 122.560 119.914 -0.157 0.000 2.872 232 V HA -0.134 3.987 4.120 0.002 0.000 0.302 232 V C 0.938 177.033 176.094 0.002 0.000 1.166 232 V CA 0.724 62.890 62.300 -0.223 0.000 1.298 232 V CB 0.273 31.895 31.823 -0.335 0.000 0.894 232 V HN 0.557 nan 8.190 nan 0.000 0.509 233 W N 3.411 124.698 121.300 -0.022 0.000 2.526 233 W HA 0.174 4.835 4.660 0.002 0.000 0.294 233 W C 0.833 177.354 176.519 0.004 0.000 1.181 233 W CA 1.031 58.378 57.345 0.002 0.000 1.373 233 W CB -0.862 28.606 29.460 0.014 0.000 1.112 233 W HN 0.564 nan 8.180 nan 0.000 0.545 247 I N 2.271 122.699 120.570 -0.237 0.000 2.423 247 I HA -0.255 3.916 4.170 0.002 0.000 0.254 247 I C 2.489 178.405 176.117 -0.334 0.000 1.151 247 I CA 1.610 62.721 61.300 -0.314 0.000 1.421 247 I CB -0.338 37.465 38.000 -0.328 0.000 1.079 247 I HN 0.262 nan 8.210 nan 0.000 0.431 248 A N 1.839 124.527 122.820 -0.221 0.000 1.829 248 A HA -0.207 4.114 4.320 0.002 0.000 0.216 248 A C 2.015 179.502 177.584 -0.161 0.000 1.207 248 A CA 2.022 53.974 52.037 -0.143 0.000 0.622 248 A CB -0.946 18.002 19.000 -0.087 0.000 0.846 248 A HN 0.378 nan 8.150 nan 0.000 0.447 249 L N -1.061 120.074 121.223 -0.147 0.000 2.291 249 L HA 0.109 4.450 4.340 0.002 0.000 0.214 249 L C 1.957 178.770 176.870 -0.095 0.000 1.120 249 L CA 1.090 55.873 54.840 -0.094 0.000 0.799 249 L CB -1.454 40.561 42.059 -0.073 0.000 0.925 249 L HN 0.298 nan 8.230 nan 0.000 0.446 250 L N -1.060 119.965 121.223 -0.330 0.000 2.375 250 L HA 0.070 4.412 4.340 0.002 0.000 0.215 250 L C 2.780 179.185 176.870 -0.775 0.000 1.108 250 L CA 0.358 54.860 54.840 -0.564 0.000 0.830 250 L CB -0.302 41.133 42.059 -1.040 0.000 0.959 250 L HN 0.231 nan 8.230 nan 0.000 0.457 251 R N 0.621 120.679 120.500 -0.738 0.000 2.168 251 R HA -0.230 4.111 4.340 0.002 0.000 0.242 251 R C 1.846 178.038 176.300 -0.180 0.000 1.123 251 R CA 1.949 57.761 56.100 -0.480 0.000 0.928 251 R CB -0.182 29.992 30.300 -0.209 0.000 0.873 251 R HN 0.254 nan 8.270 nan 0.000 0.434 252 E N -0.314 119.757 120.200 -0.215 0.000 2.501 252 E HA -0.192 4.159 4.350 0.002 0.000 0.203 252 E C 1.096 177.417 176.600 -0.465 0.000 1.072 252 E CA 1.061 57.273 56.400 -0.314 0.000 0.885 252 E CB -0.156 29.281 29.700 -0.439 0.000 0.813 252 E HN 0.547 nan 8.360 nan 0.000 0.556 253 Y N 0.328 120.620 120.300 -0.013 0.000 2.458 253 Y HA 0.114 4.665 4.550 0.002 0.000 0.256 253 Y C 1.188 177.216 175.900 0.213 0.000 1.159 253 Y CA -0.393 57.748 58.100 0.068 0.000 1.261 253 Y CB 0.173 38.640 38.460 0.012 0.000 1.119 253 Y HN -0.033 nan 8.280 nan 0.000 0.524 254 Q N 1.635 121.691 119.800 0.427 0.000 2.398 254 Q HA -0.013 4.328 4.340 0.002 0.000 0.329 254 Q C -0.505 175.624 176.000 0.215 0.000 1.079 254 Q CA 0.088 56.154 55.803 0.438 0.000 1.041 254 Q CB 0.578 29.554 28.738 0.396 0.000 1.084 254 Q HN 0.036 nan 8.270 nan 0.000 0.386 255 V N 6.175 126.177 119.914 0.146 0.000 2.405 255 V HA 0.094 4.216 4.120 0.002 0.000 0.264 255 V C 0.011 176.082 176.094 -0.038 0.000 1.048 255 V CA -0.140 62.187 62.300 0.045 0.000 0.966 255 V CB 0.169 31.997 31.823 0.008 0.000 1.015 255 V HN 0.870 nan 8.190 nan 0.000 0.477 256 N N 2.437 121.129 118.700 -0.013 0.000 2.761 256 N HA 0.343 5.084 4.740 0.002 0.000 0.283 256 N C 0.865 176.357 175.510 -0.030 0.000 1.377 256 N CA -0.313 52.721 53.050 -0.027 0.000 0.791 256 N CB 1.037 39.533 38.487 0.015 0.000 1.540 256 N HN 0.283 nan 8.380 nan 0.000 0.539 257 S N -1.198 114.487 115.700 -0.025 0.000 2.442 257 S HA -0.240 4.231 4.470 0.002 0.000 0.236 257 S C 1.502 176.099 174.600 -0.004 0.000 1.007 257 S CA 1.178 59.366 58.200 -0.019 0.000 0.965 257 S CB -0.447 62.745 63.200 -0.013 0.000 0.773 257 S HN 0.730 nan 8.310 nan 0.000 0.504 258 K N 1.287 121.688 120.400 0.003 0.000 2.097 258 K HA 0.052 4.374 4.320 0.002 0.000 0.205 258 K C 2.242 178.849 176.600 0.012 0.000 1.050 258 K CA 1.254 57.546 56.287 0.007 0.000 0.938 258 K CB -0.318 32.187 32.500 0.008 0.000 0.718 258 K HN 0.425 nan 8.250 nan 0.000 0.442 259 M N 0.012 119.622 119.600 0.017 0.000 2.132 259 M HA -0.132 4.349 4.480 0.002 0.000 0.263 259 M C 1.778 178.097 176.300 0.031 0.000 1.065 259 M CA 1.328 56.647 55.300 0.031 0.000 1.122 259 M CB 0.052 32.681 32.600 0.049 0.000 1.365 259 M HN 0.222 nan 8.290 nan 0.000 0.411 260 M N -0.390 119.220 119.600 0.018 0.000 2.108 260 M HA -0.232 4.249 4.480 0.002 0.000 0.261 260 M C 2.058 178.365 176.300 0.012 0.000 1.066 260 M CA 1.833 57.143 55.300 0.016 0.000 1.107 260 M CB -1.464 31.135 32.600 -0.002 0.000 1.356 260 M HN 0.312 nan 8.290 nan 0.000 0.406 261 Q N 0.473 120.278 119.800 0.008 0.000 2.046 261 Q HA 0.017 4.358 4.340 0.002 0.000 0.200 261 Q C 1.945 177.951 176.000 0.011 0.000 0.975 261 Q CA 1.087 56.894 55.803 0.007 0.000 0.836 261 Q CB -0.343 28.398 28.738 0.006 0.000 0.896 261 Q HN 0.469 nan 8.270 nan 0.000 0.428 262 L N 0.796 122.028 121.223 0.016 0.000 2.651 262 L HA -0.139 4.202 4.340 0.002 0.000 0.236 262 L C 1.700 178.584 176.870 0.023 0.000 1.173 262 L CA 1.218 56.070 54.840 0.019 0.000 0.843 262 L CB -0.687 41.386 42.059 0.023 0.000 0.964 262 L HN 0.431 nan 8.230 nan 0.000 0.454 263 T N -4.721 109.845 114.554 0.021 0.000 3.088 263 T HA 0.079 4.431 4.350 0.002 0.000 0.259 263 T C 1.617 176.325 174.700 0.013 0.000 1.122 263 T CA 0.449 62.562 62.100 0.021 0.000 1.095 263 T CB 0.161 69.040 68.868 0.018 0.000 0.930 263 T HN 0.427 nan 8.240 nan 0.000 0.508 264 G N 1.779 110.584 108.800 0.009 0.000 2.212 264 G HA2 -0.301 3.661 3.960 0.002 0.000 0.267 264 G HA3 -0.301 3.661 3.960 0.002 0.000 0.267 264 G C -0.027 174.873 174.900 0.000 0.000 1.002 264 G CA 0.313 45.416 45.100 0.005 0.000 0.729 264 G HN 0.859 nan 8.290 nan 0.000 0.517 265 N N -0.014 118.683 118.700 -0.005 0.000 2.524 265 N HA 0.464 5.205 4.740 0.002 0.000 0.261 265 N C -0.663 174.835 175.510 -0.020 0.000 0.998 265 N CA -2.049 50.992 53.050 -0.015 0.000 0.915 265 N CB 1.935 40.407 38.487 -0.024 0.000 1.187 265 N HN 0.015 nan 8.380 nan 0.000 0.507 266 P HA -0.071 nan 4.420 nan 0.000 0.230 266 P C -0.190 177.094 177.300 -0.027 0.000 1.158 266 P CA 0.970 64.060 63.100 -0.017 0.000 0.769 266 P CB 0.314 32.007 31.700 -0.011 0.000 0.807 267 E N -0.398 119.776 120.200 -0.043 0.000 2.496 267 E HA 0.173 4.524 4.350 0.002 0.000 0.200 267 E C 0.333 176.868 176.600 -0.109 0.000 1.016 267 E CA -0.745 55.619 56.400 -0.060 0.000 0.962 267 E CB -0.656 29.012 29.700 -0.054 0.000 1.071 267 E HN -0.050 nan 8.360 nan 0.000 0.457 268 V N 1.703 121.562 119.914 -0.093 0.000 2.557 268 V HA 0.120 4.242 4.120 0.002 0.000 0.301 268 V C -0.783 175.244 176.094 -0.110 0.000 1.026 268 V CA -0.088 62.140 62.300 -0.120 0.000 1.137 268 V CB 0.260 32.058 31.823 -0.042 0.000 0.917 268 V HN 0.227 nan 8.190 nan 0.000 0.484 269 K N 6.901 127.190 120.400 -0.186 0.000 2.208 269 K HA 0.603 4.924 4.320 0.002 0.000 0.247 269 K C -0.846 175.814 176.600 0.100 0.000 0.953 269 K CA -0.335 55.913 56.287 -0.065 0.000 0.837 269 K CB 1.646 34.069 32.500 -0.129 0.000 1.131 269 K HN 0.627 nan 8.250 nan 0.000 0.431 270 F N 2.124 122.046 119.950 -0.047 0.000 2.450 270 F HA 0.624 5.152 4.527 0.002 0.000 0.332 270 F C -1.360 174.350 175.800 -0.150 0.000 1.093 270 F CA -1.000 56.962 58.000 -0.063 0.000 1.003 270 F CB 0.747 39.688 39.000 -0.097 0.000 1.151 270 F HN 0.329 nan 8.300 nan 0.000 0.474 271 L N 5.568 126.013 121.223 -1.296 0.000 2.388 271 L HA 0.508 4.850 4.340 0.002 0.000 0.264 271 L C -1.346 174.500 176.870 -1.707 0.000 0.998 271 L CA -0.860 53.214 54.840 -1.276 0.000 0.817 271 L CB 2.150 43.636 42.059 -0.956 0.000 1.338 271 L HN 0.632 nan 8.230 nan 0.000 0.414 272 H N 1.349 119.660 119.070 -1.266 0.000 3.099 272 H HA 0.252 4.809 4.556 0.003 0.000 0.342 272 H C -1.198 173.880 175.328 -0.416 0.000 1.054 272 H CA -1.362 54.220 56.048 -0.777 0.000 1.328 272 H CB 1.707 31.258 29.762 -0.352 0.000 1.876 272 H HN 0.836 nan 8.280 nan 0.000 0.495 273 C N 6.016 125.395 119.300 0.132 0.000 2.619 273 C HA 0.460 4.922 4.460 0.002 0.000 0.389 273 C C 1.022 176.166 174.990 0.256 0.000 1.314 273 C CA -1.027 58.108 59.018 0.195 0.000 1.678 273 C CB -1.966 25.954 27.740 0.301 0.000 2.398 273 C HN 0.489 nan 8.230 nan 0.000 0.582 274 L N 4.615 125.884 121.223 0.076 0.000 2.476 274 L HA 0.389 4.730 4.340 0.002 0.000 0.264 274 L C -1.498 175.399 176.870 0.046 0.000 1.224 274 L CA -1.215 53.617 54.840 -0.013 0.000 0.821 274 L CB 0.009 42.050 42.059 -0.029 0.000 1.101 274 L HN 0.440 nan 8.230 nan 0.000 0.488 275 P HA 0.362 nan 4.420 nan 0.000 0.276 275 P C -1.402 175.761 177.300 -0.228 0.000 1.244 275 P CA -0.476 62.593 63.100 -0.051 0.000 0.801 275 P CB 1.059 32.777 31.700 0.030 0.000 1.006 276 A N 1.247 123.903 122.820 -0.272 0.000 2.414 276 A HA 0.671 4.992 4.320 0.002 0.000 0.306 276 A C -1.339 176.220 177.584 -0.042 0.000 1.054 276 A CA -0.473 51.332 52.037 -0.387 0.000 0.724 276 A CB 0.739 19.333 19.000 -0.676 0.000 1.267 276 A HN 0.297 nan 8.150 nan 0.000 0.418 277 F N 2.421 122.308 119.950 -0.106 0.000 2.309 277 F HA 0.317 4.845 4.527 0.003 0.000 0.366 277 F C 1.147 176.847 175.800 -0.167 0.000 1.104 277 F CA -0.482 57.417 58.000 -0.167 0.000 1.179 277 F CB 0.188 39.089 39.000 -0.166 0.000 1.437 277 F HN 0.873 nan 8.300 nan 0.000 0.528 278 H N -2.064 116.922 119.070 -0.141 0.000 2.855 278 H HA 0.328 4.885 4.556 0.002 0.000 0.259 278 H C -0.296 174.959 175.328 -0.121 0.000 0.972 278 H CA -0.331 55.611 56.048 -0.177 0.000 1.213 278 H CB 0.248 29.807 29.762 -0.337 0.000 1.451 278 H HN 0.178 nan 8.280 nan 0.000 0.484 279 D N 1.062 121.101 120.400 -0.601 0.000 2.354 279 D HA 0.088 4.730 4.640 0.002 0.000 0.247 279 D C 0.082 176.256 176.300 -0.209 0.000 1.138 279 D CA -0.204 53.562 54.000 -0.390 0.000 0.958 279 D CB 0.855 41.408 40.800 -0.413 0.000 1.144 279 D HN 0.334 nan 8.370 nan 0.000 0.458 280 D N 0.621 120.939 120.400 -0.137 0.000 2.643 280 D HA 0.054 4.695 4.640 0.002 0.000 0.244 280 D C 0.534 176.779 176.300 -0.091 0.000 1.257 280 D CA 0.024 53.970 54.000 -0.090 0.000 0.831 280 D CB 0.995 41.780 40.800 -0.024 0.000 1.043 280 D HN 0.314 nan 8.370 nan 0.000 0.488 281 Q N 0.270 119.993 119.800 -0.128 0.000 2.596 281 Q HA 0.032 4.373 4.340 0.002 0.000 0.190 281 Q C 0.514 176.437 176.000 -0.128 0.000 0.905 281 Q CA 0.323 56.061 55.803 -0.108 0.000 0.846 281 Q CB -0.063 28.611 28.738 -0.107 0.000 1.117 281 Q HN 0.221 nan 8.270 nan 0.000 0.630 282 T N 1.588 116.044 114.554 -0.162 0.000 2.341 282 T HA -0.128 4.223 4.350 0.002 0.000 0.216 282 T C 0.970 175.560 174.700 -0.183 0.000 1.109 282 T CA 0.569 62.565 62.100 -0.172 0.000 1.555 282 T CB -0.335 68.403 68.868 -0.217 0.000 1.075 282 T HN 0.354 nan 8.240 nan 0.000 0.466 283 T N 3.558 118.032 114.554 -0.133 0.000 2.654 283 T HA -0.357 3.994 4.350 0.002 0.000 0.251 283 T C 1.770 176.382 174.700 -0.146 0.000 1.163 283 T CA 1.973 64.004 62.100 -0.115 0.000 1.136 283 T CB -0.681 68.135 68.868 -0.088 0.000 0.839 283 T HN 0.663 nan 8.240 nan 0.000 0.466 284 L N 1.091 122.197 121.223 -0.196 0.000 1.970 284 L HA -0.006 4.336 4.340 0.002 0.000 0.212 284 L C 2.827 179.520 176.870 -0.295 0.000 1.071 284 L CA 2.241 56.937 54.840 -0.240 0.000 0.751 284 L CB -1.095 40.770 42.059 -0.323 0.000 0.889 284 L HN 0.394 nan 8.230 nan 0.000 0.432 285 G N -0.483 108.052 108.800 -0.440 0.000 2.469 285 G HA2 -0.378 3.583 3.960 0.002 0.000 0.220 285 G HA3 -0.378 3.583 3.960 0.002 0.000 0.220 285 G C 1.647 176.419 174.900 -0.214 0.000 1.136 285 G CA 1.103 45.964 45.100 -0.399 0.000 0.759 285 G HN 0.513 nan 8.290 nan 0.000 0.562 286 K N 0.583 120.875 120.400 -0.180 0.000 2.097 286 K HA -0.063 4.258 4.320 0.002 0.000 0.206 286 K C 2.417 178.951 176.600 -0.110 0.000 1.049 286 K CA 1.337 57.548 56.287 -0.127 0.000 0.933 286 K CB -0.175 32.263 32.500 -0.103 0.000 0.717 286 K HN 0.247 nan 8.250 nan 0.000 0.442 287 K N -0.138 120.201 120.400 -0.103 0.000 2.057 287 K HA -0.114 4.207 4.320 0.002 0.000 0.207 287 K C 2.057 178.624 176.600 -0.055 0.000 1.049 287 K CA 1.659 57.898 56.287 -0.081 0.000 0.931 287 K CB -0.109 32.352 32.500 -0.065 0.000 0.714 287 K HN 0.081 nan 8.250 nan 0.000 0.440 288 M N 0.478 120.070 119.600 -0.013 0.000 2.213 288 M HA -0.100 4.382 4.480 0.002 0.000 0.263 288 M C 2.104 178.431 176.300 0.044 0.000 1.062 288 M CA 1.339 56.724 55.300 0.142 0.000 1.105 288 M CB -0.508 32.166 32.600 0.124 0.000 1.385 288 M HN 0.192 nan 8.290 nan 0.000 0.417 289 A N -0.577 122.166 122.820 -0.130 0.000 1.898 289 A HA -0.133 4.189 4.320 0.002 0.000 0.216 289 A C 2.062 179.345 177.584 -0.502 0.000 1.181 289 A CA 1.452 53.261 52.037 -0.380 0.000 0.620 289 A CB -0.426 18.371 19.000 -0.338 0.000 0.819 289 A HN 0.518 nan 8.150 nan 0.000 0.442 290 E N -0.544 119.527 120.200 -0.214 0.000 2.013 290 E HA -0.134 4.218 4.350 0.002 0.000 0.194 290 E C 1.843 178.367 176.600 -0.126 0.000 0.973 290 E CA 0.805 57.147 56.400 -0.096 0.000 0.842 290 E CB -0.366 29.300 29.700 -0.057 0.000 0.801 290 E HN 0.391 nan 8.360 nan 0.000 0.476 291 E N -0.075 119.997 120.200 -0.213 0.000 2.332 291 E HA -0.222 4.129 4.350 0.002 0.000 0.223 291 E C 1.284 177.470 176.600 -0.690 0.000 1.095 291 E CA 1.761 57.871 56.400 -0.482 0.000 0.897 291 E CB -0.248 29.067 29.700 -0.641 0.000 0.763 291 E HN 0.298 nan 8.360 nan 0.000 0.464 292 F N -3.238 116.713 119.950 0.001 0.000 2.838 292 F HA 0.390 4.918 4.527 0.003 0.000 0.329 292 F C 1.315 177.138 175.800 0.038 0.000 1.116 292 F CA 0.169 58.190 58.000 0.035 0.000 1.155 292 F CB 1.056 40.095 39.000 0.064 0.000 1.106 292 F HN 0.063 nan 8.300 nan 0.000 0.538 293 G N 1.295 110.151 108.800 0.093 0.000 2.143 293 G HA2 -0.307 3.654 3.960 0.002 0.000 0.249 293 G HA3 -0.307 3.654 3.960 0.002 0.000 0.249 293 G C 0.105 175.031 174.900 0.044 0.000 0.981 293 G CA -0.167 44.992 45.100 0.099 0.000 0.665 293 G HN 0.283 nan 8.290 nan 0.000 0.528 294 L N 2.284 123.499 121.223 -0.013 0.000 2.391 294 L HA 0.367 4.709 4.340 0.002 0.000 0.249 294 L C 0.928 177.770 176.870 -0.046 0.000 1.308 294 L CA -0.677 54.204 54.840 0.068 0.000 1.209 294 L CB -0.363 41.783 42.059 0.145 0.000 1.401 294 L HN 0.248 nan 8.230 nan 0.000 0.416 295 H N 0.373 119.484 119.070 0.069 0.000 2.547 295 H HA 0.419 4.976 4.556 0.002 0.000 0.362 295 H C 1.331 176.679 175.328 0.032 0.000 1.181 295 H CA 0.250 56.320 56.048 0.037 0.000 1.376 295 H CB 0.942 30.722 29.762 0.029 0.000 1.488 295 H HN 0.507 nan 8.280 nan 0.000 0.583 296 G N -0.016 108.849 108.800 0.108 0.000 2.189 296 G HA2 -0.006 3.955 3.960 0.002 0.000 0.267 296 G HA3 -0.006 3.955 3.960 0.002 0.000 0.267 296 G C 0.590 175.515 174.900 0.041 0.000 0.975 296 G CA 0.561 45.701 45.100 0.067 0.000 0.644 296 G HN 1.460 nan 8.290 nan 0.000 0.537 297 G N -2.447 106.362 108.800 0.015 0.000 2.515 297 G HA2 0.273 4.234 3.960 0.002 0.000 0.686 297 G HA3 0.273 4.234 3.960 0.002 0.000 0.686 297 G C 0.343 175.225 174.900 -0.030 0.000 1.274 297 G CA 0.297 45.389 45.100 -0.013 0.000 0.874 297 G HN 0.688 nan 8.290 nan 0.000 0.631 298 M N 0.002 119.535 119.600 -0.112 0.000 2.348 298 M HA 0.179 4.661 4.480 0.002 0.000 0.206 298 M C 2.534 178.396 176.300 -0.729 0.000 1.286 298 M CA 1.061 56.158 55.300 -0.338 0.000 1.229 298 M CB -0.379 32.027 32.600 -0.323 0.000 1.052 298 M HN 0.770 nan 8.290 nan 0.000 0.466 299 E N 0.975 120.625 120.200 -0.916 0.000 2.170 299 E HA 0.030 4.381 4.350 0.002 0.000 0.191 299 E C 0.258 176.755 176.600 -0.172 0.000 0.981 299 E CA 0.823 56.725 56.400 -0.831 0.000 0.830 299 E CB -0.299 28.873 29.700 -0.880 0.000 0.775 299 E HN 0.339 nan 8.360 nan 0.000 0.470 300 V N 2.102 121.972 119.914 -0.075 0.000 2.715 300 V HA 0.349 4.470 4.120 0.002 0.000 0.310 300 V C 0.264 176.341 176.094 -0.028 0.000 1.054 300 V CA -0.648 61.623 62.300 -0.048 0.000 0.928 300 V CB 1.467 33.274 31.823 -0.027 0.000 1.007 300 V HN 0.253 nan 8.190 nan 0.000 0.437 301 T N -1.473 113.053 114.554 -0.046 0.000 2.913 301 T HA 0.143 4.494 4.350 0.002 0.000 0.297 301 T C 0.802 175.535 174.700 0.055 0.000 1.029 301 T CA 0.153 62.259 62.100 0.010 0.000 1.104 301 T CB 1.049 69.919 68.868 0.004 0.000 0.964 301 T HN 0.815 nan 8.240 nan 0.000 0.532 302 D N 1.354 121.829 120.400 0.124 0.000 2.149 302 D HA -0.206 4.435 4.640 0.002 0.000 0.198 302 D C 1.880 178.265 176.300 0.142 0.000 0.990 302 D CA 1.896 56.030 54.000 0.224 0.000 0.839 302 D CB -0.027 40.902 40.800 0.215 0.000 0.948 302 D HN 0.893 nan 8.370 nan 0.000 0.460 303 E N -0.496 119.748 120.200 0.074 0.000 2.153 303 E HA -0.128 4.224 4.350 0.002 0.000 0.194 303 E C 2.073 178.676 176.600 0.004 0.000 0.988 303 E CA 0.990 57.417 56.400 0.045 0.000 0.811 303 E CB -0.399 29.318 29.700 0.028 0.000 0.746 303 E HN 0.218 nan 8.360 nan 0.000 0.466 304 V N 0.232 120.115 119.914 -0.052 0.000 2.407 304 V HA -0.120 4.001 4.120 0.002 0.000 0.245 304 V C 1.972 177.960 176.094 -0.177 0.000 1.041 304 V CA 1.450 63.655 62.300 -0.160 0.000 1.040 304 V CB -0.590 31.035 31.823 -0.329 0.000 0.671 304 V HN 0.242 nan 8.190 nan 0.000 0.455 305 F N 1.277 121.052 119.950 -0.293 0.000 2.161 305 F HA -0.187 4.342 4.527 0.002 0.000 0.300 305 F C 2.068 177.801 175.800 -0.112 0.000 1.089 305 F CA 1.924 59.778 58.000 -0.243 0.000 1.282 305 F CB 0.171 38.906 39.000 -0.442 0.000 1.010 305 F HN 0.134 nan 8.300 nan 0.000 0.485 306 E N -0.079 120.199 120.200 0.129 0.000 2.451 306 E HA 0.166 4.517 4.350 0.002 0.000 0.194 306 E C 0.211 176.840 176.600 0.049 0.000 1.027 306 E CA -0.135 56.337 56.400 0.119 0.000 0.914 306 E CB 0.126 29.939 29.700 0.188 0.000 1.054 306 E HN 0.057 nan 8.360 nan 0.000 0.461 307 S N -0.321 115.380 115.700 0.002 0.000 2.585 307 S HA 0.263 4.734 4.470 0.002 0.000 0.273 307 S C 1.343 175.944 174.600 0.002 0.000 1.339 307 S CA 0.190 58.389 58.200 -0.003 0.000 1.028 307 S CB 1.144 64.328 63.200 -0.026 0.000 0.906 307 S HN 0.427 nan 8.310 nan 0.000 0.528 308 A N 2.558 125.383 122.820 0.009 0.000 2.076 308 A HA -0.011 4.310 4.320 0.002 0.000 0.220 308 A C 2.050 179.638 177.584 0.007 0.000 1.160 308 A CA 1.712 53.757 52.037 0.013 0.000 0.653 308 A CB -0.789 18.219 19.000 0.014 0.000 0.801 308 A HN 0.908 nan 8.150 nan 0.000 0.455 309 A N -0.041 122.779 122.820 0.000 0.000 2.167 309 A HA 0.249 4.570 4.320 0.002 0.000 0.214 309 A C 1.280 178.872 177.584 0.014 0.000 1.151 309 A CA 0.788 52.827 52.037 0.003 0.000 0.735 309 A CB -0.471 18.534 19.000 0.008 0.000 0.802 309 A HN 0.531 nan 8.150 nan 0.000 0.467 310 S N 0.065 115.765 115.700 0.001 0.000 2.537 310 S HA 0.515 4.986 4.470 0.002 0.000 0.275 310 S C 0.478 175.001 174.600 -0.128 0.000 1.272 310 S CA -0.265 57.926 58.200 -0.015 0.000 1.050 310 S CB 1.027 64.186 63.200 -0.069 0.000 0.961 310 S HN 0.567 nan 8.310 nan 0.000 0.496 311 I N -0.794 119.644 120.570 -0.220 0.000 3.927 311 I HA 0.302 4.473 4.170 0.002 0.000 0.332 311 I C 1.001 176.933 176.117 -0.308 0.000 1.485 311 I CA -0.422 60.711 61.300 -0.278 0.000 1.131 311 I CB -0.049 37.652 38.000 -0.497 0.000 1.092 311 I HN 0.419 nan 8.210 nan 0.000 0.410 312 V N 1.456 121.095 119.914 -0.458 0.000 2.317 312 V HA -0.299 3.822 4.120 0.002 0.000 0.251 312 V C 2.046 177.773 176.094 -0.610 0.000 1.065 312 V CA 2.554 64.453 62.300 -0.670 0.000 1.049 312 V CB -0.569 30.623 31.823 -1.052 0.000 0.651 312 V HN 0.551 nan 8.190 nan 0.000 0.450 313 F N -0.573 119.284 119.950 -0.154 0.000 2.664 313 F HA 0.064 4.593 4.527 0.003 0.000 0.296 313 F C 2.084 177.867 175.800 -0.029 0.000 1.125 313 F CA 0.498 58.456 58.000 -0.070 0.000 1.444 313 F CB -0.321 38.653 39.000 -0.044 0.000 1.114 313 F HN 0.220 nan 8.300 nan 0.000 0.576 314 D N -0.166 120.290 120.400 0.093 0.000 2.162 314 D HA -0.162 4.479 4.640 0.002 0.000 0.203 314 D C 2.138 178.472 176.300 0.057 0.000 0.967 314 D CA 0.789 54.858 54.000 0.115 0.000 0.840 314 D CB -0.364 40.555 40.800 0.198 0.000 0.972 314 D HN 0.327 nan 8.370 nan 0.000 0.482 315 Q N 0.466 120.242 119.800 -0.040 0.000 2.135 315 Q HA -0.140 4.201 4.340 0.002 0.000 0.204 315 Q C 2.015 177.989 176.000 -0.043 0.000 0.981 315 Q CA 1.470 57.226 55.803 -0.078 0.000 0.856 315 Q CB 0.030 28.649 28.738 -0.198 0.000 0.902 315 Q HN 0.183 nan 8.270 nan 0.000 0.425 316 A N 0.675 123.476 122.820 -0.033 0.000 1.898 316 A HA -0.211 4.111 4.320 0.002 0.000 0.216 316 A C 1.878 179.482 177.584 0.034 0.000 1.181 316 A CA 1.507 53.555 52.037 0.017 0.000 0.620 316 A CB -0.576 18.481 19.000 0.094 0.000 0.819 316 A HN 0.538 nan 8.150 nan 0.000 0.442 317 E N -0.072 120.167 120.200 0.064 0.000 2.106 317 E HA -0.197 4.155 4.350 0.002 0.000 0.192 317 E C 1.312 177.924 176.600 0.020 0.000 0.984 317 E CA 1.085 57.517 56.400 0.052 0.000 0.806 317 E CB -0.144 29.631 29.700 0.124 0.000 0.750 317 E HN 0.506 nan 8.360 nan 0.000 0.458 318 N N 0.795 119.541 118.700 0.077 0.000 2.453 318 N HA -0.096 4.645 4.740 0.002 0.000 0.183 318 N C 1.592 177.085 175.510 -0.029 0.000 1.041 318 N CA 0.336 53.441 53.050 0.092 0.000 0.900 318 N CB -0.199 38.331 38.487 0.071 0.000 0.961 318 N HN 0.127 nan 8.380 nan 0.000 0.443 319 R N 0.271 120.734 120.500 -0.062 0.000 2.105 319 R HA -0.084 4.258 4.340 0.002 0.000 0.239 319 R C 1.883 178.068 176.300 -0.192 0.000 1.135 319 R CA 0.797 56.838 56.100 -0.097 0.000 0.967 319 R CB -0.274 29.996 30.300 -0.050 0.000 0.861 319 R HN 0.285 nan 8.270 nan 0.000 0.442 320 M N -0.238 119.204 119.600 -0.263 0.000 2.156 320 M HA -0.122 4.359 4.480 0.002 0.000 0.264 320 M C 1.474 177.512 176.300 -0.437 0.000 1.067 320 M CA 1.828 56.899 55.300 -0.381 0.000 1.131 320 M CB -0.513 31.835 32.600 -0.421 0.000 1.368 320 M HN 0.169 nan 8.290 nan 0.000 0.416 321 H N -0.656 118.331 119.070 -0.138 0.000 2.457 321 H HA -0.059 4.498 4.556 0.002 0.000 0.294 321 H C 1.979 177.191 175.328 -0.195 0.000 1.064 321 H CA 2.134 58.095 56.048 -0.145 0.000 1.330 321 H CB -0.073 29.628 29.762 -0.102 0.000 1.395 321 H HN 0.533 nan 8.280 nan 0.000 0.541 322 T N -1.669 112.804 114.554 -0.135 0.000 3.009 322 T HA -0.008 4.343 4.350 0.002 0.000 0.258 322 T C 2.042 176.521 174.700 -0.368 0.000 1.063 322 T CA 0.429 62.400 62.100 -0.215 0.000 1.139 322 T CB -0.219 68.556 68.868 -0.154 0.000 0.890 322 T HN 0.211 nan 8.240 nan 0.000 0.471 323 I N 1.370 121.673 120.570 -0.445 0.000 2.286 323 I HA -0.101 4.071 4.170 0.002 0.000 0.248 323 I C 2.802 178.523 176.117 -0.661 0.000 1.115 323 I CA 1.295 62.176 61.300 -0.698 0.000 1.392 323 I CB -0.199 37.234 38.000 -0.944 0.000 1.065 323 I HN 0.229 nan 8.210 nan 0.000 0.418 324 K N 1.056 121.175 120.400 -0.469 0.000 2.026 324 K HA -0.209 4.113 4.320 0.002 0.000 0.208 324 K C 2.192 178.578 176.600 -0.356 0.000 1.048 324 K CA 1.523 57.596 56.287 -0.357 0.000 0.929 324 K CB -0.152 32.214 32.500 -0.224 0.000 0.713 324 K HN 0.289 nan 8.250 nan 0.000 0.439 325 A N 0.829 123.444 122.820 -0.341 0.000 1.883 325 A HA -0.150 4.171 4.320 0.002 0.000 0.217 325 A C 2.270 179.556 177.584 -0.497 0.000 1.186 325 A CA 1.903 53.724 52.037 -0.361 0.000 0.624 325 A CB -0.855 17.941 19.000 -0.339 0.000 0.822 325 A HN 0.190 nan 8.150 nan 0.000 0.444 326 V N 0.086 119.615 119.914 -0.641 0.000 2.255 326 V HA -0.376 3.746 4.120 0.002 0.000 0.247 326 V C 2.707 178.352 176.094 -0.748 0.000 1.051 326 V CA 2.476 64.287 62.300 -0.815 0.000 1.018 326 V CB -0.752 30.435 31.823 -1.060 0.000 0.641 326 V HN 0.594 nan 8.190 nan 0.000 0.445 327 M N -0.768 118.334 119.600 -0.830 0.000 2.086 327 M HA -0.157 4.325 4.480 0.002 0.000 0.261 327 M C 2.224 178.347 176.300 -0.294 0.000 1.067 327 M CA 1.647 56.528 55.300 -0.699 0.000 1.116 327 M CB -0.600 31.680 32.600 -0.533 0.000 1.348 327 M HN 0.255 nan 8.290 nan 0.000 0.407 328 V N 0.532 120.298 119.914 -0.248 0.000 2.343 328 V HA -0.231 3.891 4.120 0.002 0.000 0.247 328 V C 2.677 178.719 176.094 -0.087 0.000 1.051 328 V CA 1.938 64.163 62.300 -0.125 0.000 1.036 328 V CB -1.248 30.496 31.823 -0.131 0.000 0.654 328 V HN 0.516 nan 8.190 nan 0.000 0.451 329 A N 0.672 123.378 122.820 -0.190 0.000 1.933 329 A HA -0.208 4.113 4.320 0.002 0.000 0.218 329 A C 2.359 179.996 177.584 0.088 0.000 1.175 329 A CA 2.535 54.471 52.037 -0.169 0.000 0.628 329 A CB -0.687 17.980 19.000 -0.555 0.000 0.814 329 A HN 0.642 nan 8.150 nan 0.000 0.444 330 T N -3.496 111.128 114.554 0.116 0.000 3.014 330 T HA 0.361 4.713 4.350 0.002 0.000 0.250 330 T C 1.345 176.151 174.700 0.176 0.000 1.060 330 T CA 0.458 62.724 62.100 0.277 0.000 1.040 330 T CB -0.030 69.138 68.868 0.500 0.000 0.971 330 T HN 0.249 nan 8.240 nan 0.000 0.497 331 L N 1.457 122.780 121.223 0.167 0.000 2.590 331 L HA 0.389 4.730 4.340 0.002 0.000 0.227 331 L C 1.236 178.253 176.870 0.245 0.000 1.099 331 L CA -0.118 54.795 54.840 0.122 0.000 0.872 331 L CB 0.276 42.427 42.059 0.154 0.000 1.088 331 L HN 0.354 nan 8.230 nan 0.000 0.479 332 S N -0.667 115.209 115.700 0.293 0.000 2.745 332 S HA 0.598 5.069 4.470 0.002 0.000 0.306 332 S C -0.537 174.272 174.600 0.349 0.000 1.137 332 S CA -0.729 57.661 58.200 0.316 0.000 0.900 332 S CB 2.786 66.078 63.200 0.155 0.000 1.176 332 S HN -0.005 nan 8.310 nan 0.000 0.520 333 K N 0.000 120.496 120.400 0.160 0.000 2.780 333 K HA 0.000 4.321 4.320 0.002 0.000 0.191 333 K CA 0.000 56.312 56.287 0.042 0.000 0.838 333 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543