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 3kcc_1_A DATA FIRST_RESID 8 DATA SEQUENCE DPTLEWFLSH CHIHKYPSKS TLIHQGEKAE TLYYIVKGSV AVLIKDEEGK DATA SEQUENCE EMILSYLNQG DFIGELGLFE EGQERSAWVR AKTACEVAEI SYKKFRQLIQ DATA SEQUENCE VNPDILMRLS AQMARRLQVT SEKVGNLAFL LVTGRIAQTL LNLAKQPDAM DATA SEQUENCE THPDGMQIKI TRQEIGQIVG CSRETVGRIL KMLEDQNLIS AHGKTIVVY 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.364 176.300 0.107 0.000 2.045 8 D CA 0.000 54.054 54.000 0.089 0.000 0.868 8 D CB 0.000 40.853 40.800 0.089 0.000 0.688 9 P HA -0.085 nan 4.420 nan 0.000 0.216 9 P C 1.085 178.491 177.300 0.176 0.000 1.150 9 P CA 1.587 64.753 63.100 0.109 0.000 0.837 9 P CB 0.048 31.785 31.700 0.061 0.000 0.786 10 T N -0.412 114.245 114.554 0.171 0.000 2.737 10 T HA -0.049 4.283 4.350 -0.029 0.000 0.265 10 T C 1.750 176.688 174.700 0.397 0.000 1.038 10 T CA 1.033 63.294 62.100 0.267 0.000 1.144 10 T CB -0.814 68.165 68.868 0.186 0.000 0.866 10 T HN 0.056 nan 8.240 nan 0.000 0.434 11 L N 0.641 122.026 121.223 0.270 0.000 2.093 11 L HA -0.050 4.272 4.340 -0.029 0.000 0.208 11 L C 2.694 179.694 176.870 0.216 0.000 1.085 11 L CA 1.287 56.274 54.840 0.246 0.000 0.755 11 L CB -0.584 41.556 42.059 0.135 0.000 0.904 11 L HN 0.302 nan 8.230 nan 0.000 0.435 12 E N -0.539 119.771 120.200 0.184 0.000 2.058 12 E HA -0.289 4.044 4.350 -0.029 0.000 0.194 12 E C 1.869 178.573 176.600 0.173 0.000 0.997 12 E CA 1.749 58.227 56.400 0.131 0.000 0.801 12 E CB -0.281 29.489 29.700 0.116 0.000 0.746 12 E HN 0.525 nan 8.360 nan 0.000 0.450 13 W N 1.260 122.613 121.300 0.090 0.000 2.333 13 W HA -0.275 4.366 4.660 -0.032 0.000 0.316 13 W C 2.037 178.692 176.519 0.226 0.000 1.215 13 W CA 1.700 59.123 57.345 0.129 0.000 1.278 13 W CB -0.652 28.897 29.460 0.147 0.000 1.154 13 W HN 0.092 nan 8.180 nan 0.000 0.486 14 F N 1.059 120.993 119.950 -0.026 0.000 2.095 14 F HA -0.225 4.296 4.527 -0.011 0.000 0.298 14 F C 2.029 177.725 175.800 -0.172 0.000 1.104 14 F CA 2.370 60.218 58.000 -0.253 0.000 1.232 14 F CB -0.982 38.008 39.000 -0.016 0.000 0.987 14 F HN -0.090 nan 8.300 nan 0.000 0.475 15 L N 0.462 121.403 121.223 -0.470 0.000 2.191 15 L HA -0.195 4.127 4.340 -0.029 0.000 0.212 15 L C 2.694 179.318 176.870 -0.410 0.000 1.103 15 L CA 1.338 55.825 54.840 -0.589 0.000 0.769 15 L CB -0.895 40.979 42.059 -0.309 0.000 0.908 15 L HN 0.426 nan 8.230 nan 0.000 0.438 16 S N -1.841 113.670 115.700 -0.316 0.000 2.474 16 S HA -0.191 4.262 4.470 -0.029 0.000 0.235 16 S C 1.441 175.772 174.600 -0.449 0.000 0.997 16 S CA 0.867 58.871 58.200 -0.326 0.000 0.949 16 S CB -0.460 62.565 63.200 -0.292 0.000 0.766 16 S HN 0.547 nan 8.310 nan 0.000 0.517 17 H N -0.839 118.011 119.070 -0.366 0.000 2.586 17 H HA 0.441 4.983 4.556 -0.023 0.000 0.273 17 H C 0.278 175.451 175.328 -0.258 0.000 0.997 17 H CA -0.140 55.730 56.048 -0.297 0.000 1.177 17 H CB 0.278 29.828 29.762 -0.354 0.000 1.471 17 H HN 0.379 nan 8.280 nan 0.000 0.538 18 C N 0.722 119.856 119.300 -0.277 0.000 2.335 18 C HA 0.337 4.779 4.460 -0.029 0.000 0.363 18 C C 0.183 175.075 174.990 -0.163 0.000 1.198 18 C CA -0.692 58.152 59.018 -0.291 0.000 2.279 18 C CB 0.489 27.929 27.740 -0.499 0.000 2.334 18 C HN 0.632 nan 8.230 nan 0.000 0.559 19 H N -0.697 118.263 119.070 -0.184 0.000 2.469 19 H HA 0.794 5.332 4.556 -0.030 0.000 0.342 19 H C -1.123 173.940 175.328 -0.443 0.000 1.115 19 H CA -0.715 55.189 56.048 -0.239 0.000 1.204 19 H CB 0.510 30.213 29.762 -0.098 0.000 1.492 19 H HN 0.494 nan 8.280 nan 0.000 0.499 20 I N 3.888 124.147 120.570 -0.518 0.000 2.412 20 I HA 0.264 4.416 4.170 -0.029 0.000 0.296 20 I C -0.436 175.264 176.117 -0.695 0.000 0.987 20 I CA -0.739 60.271 61.300 -0.482 0.000 1.180 20 I CB 1.082 38.954 38.000 -0.212 0.000 1.340 20 I HN 0.673 nan 8.210 nan 0.000 0.455 21 H N 4.999 124.101 119.070 0.053 0.000 2.851 21 H HA 0.462 5.012 4.556 -0.010 0.000 0.372 21 H C -1.000 174.332 175.328 0.007 0.000 1.158 21 H CA -1.069 54.980 56.048 0.003 0.000 1.159 21 H CB 1.938 31.675 29.762 -0.043 0.000 1.757 21 H HN 0.287 nan 8.280 nan 0.000 0.546 22 K N 2.303 122.727 120.400 0.041 0.000 2.156 22 K HA 0.336 4.638 4.320 -0.029 0.000 0.271 22 K C -0.775 175.764 176.600 -0.102 0.000 0.995 22 K CA -0.474 55.835 56.287 0.037 0.000 0.890 22 K CB 1.167 33.681 32.500 0.024 0.000 1.073 22 K HN 0.505 nan 8.250 nan 0.000 0.454 23 Y N 2.681 123.015 120.300 0.057 0.000 2.341 23 Y HA 0.252 4.781 4.550 -0.036 0.000 0.338 23 Y C -1.849 174.065 175.900 0.022 0.000 0.965 23 Y CA -2.080 56.043 58.100 0.039 0.000 1.108 23 Y CB 1.847 40.324 38.460 0.028 0.000 1.180 23 Y HN 0.463 nan 8.280 nan 0.000 0.458 24 P HA 0.022 nan 4.420 nan 0.000 0.274 24 P C -0.048 177.303 177.300 0.084 0.000 1.246 24 P CA -0.342 62.809 63.100 0.084 0.000 0.795 24 P CB 1.290 33.022 31.700 0.054 0.000 1.006 25 S N 0.961 116.691 115.700 0.050 0.000 2.573 25 S HA -0.054 4.399 4.470 -0.029 0.000 0.297 25 S C 0.687 175.305 174.600 0.031 0.000 1.280 25 S CA 0.632 58.851 58.200 0.031 0.000 1.061 25 S CB -0.875 62.333 63.200 0.014 0.000 0.812 25 S HN 0.526 nan 8.310 nan 0.000 0.500 26 K N 0.119 120.531 120.400 0.020 0.000 3.548 26 K HA -0.150 4.153 4.320 -0.029 0.000 0.296 26 K C 0.179 176.795 176.600 0.026 0.000 1.324 26 K CA 1.020 57.315 56.287 0.014 0.000 0.976 26 K CB -2.409 30.098 32.500 0.012 0.000 1.294 26 K HN 0.841 nan 8.250 nan 0.000 0.464 27 S N 0.553 116.286 115.700 0.055 0.000 2.603 27 S HA 0.347 4.799 4.470 -0.029 0.000 0.268 27 S C 0.244 174.864 174.600 0.032 0.000 1.317 27 S CA -0.420 57.834 58.200 0.091 0.000 1.012 27 S CB 1.615 64.928 63.200 0.189 0.000 0.926 27 S HN 0.118 nan 8.310 nan 0.000 0.539 28 T N 3.192 117.760 114.554 0.024 0.000 2.743 28 T HA 0.366 4.698 4.350 -0.029 0.000 0.292 28 T C 0.848 175.437 174.700 -0.186 0.000 0.972 28 T CA -0.517 61.500 62.100 -0.138 0.000 0.967 28 T CB 0.816 69.518 68.868 -0.277 0.000 0.926 28 T HN 0.461 nan 8.240 nan 0.000 0.459 29 L N 3.567 124.577 121.223 -0.355 0.000 2.162 29 L HA 0.359 4.681 4.340 -0.029 0.000 0.205 29 L C 0.577 177.216 176.870 -0.384 0.000 1.086 29 L CA 1.302 55.816 54.840 -0.544 0.000 0.778 29 L CB -0.116 41.424 42.059 -0.865 0.000 0.928 29 L HN 0.598 nan 8.230 nan 0.000 0.446 30 I N -1.300 119.043 120.570 -0.378 0.000 2.534 30 I HA 0.232 4.385 4.170 -0.029 0.000 0.288 30 I C -0.813 175.123 176.117 -0.301 0.000 1.077 30 I CA -0.590 60.547 61.300 -0.271 0.000 1.051 30 I CB 1.767 39.597 38.000 -0.284 0.000 1.234 30 I HN 0.018 nan 8.210 nan 0.000 0.425 31 H N 5.341 124.341 119.070 -0.116 0.000 2.467 31 H HA 0.246 4.784 4.556 -0.029 0.000 0.326 31 H C -0.478 174.499 175.328 -0.584 0.000 1.094 31 H CA -0.570 55.322 56.048 -0.260 0.000 1.253 31 H CB 2.008 31.755 29.762 -0.025 0.000 1.439 31 H HN 0.561 nan 8.280 nan 0.000 0.479 32 Q N 0.941 119.985 119.800 -1.261 0.000 2.315 32 Q HA 0.122 4.445 4.340 -0.029 0.000 0.289 32 Q C 0.768 176.449 176.000 -0.532 0.000 1.044 32 Q CA 1.090 56.274 55.803 -1.032 0.000 0.920 32 Q CB 0.331 27.995 28.738 -1.791 0.000 1.214 32 Q HN 1.047 nan 8.270 nan 0.000 0.392 33 G N 2.847 111.465 108.800 -0.302 0.000 2.241 33 G HA2 -0.266 3.677 3.960 -0.029 0.000 0.244 33 G HA3 -0.266 3.677 3.960 -0.029 0.000 0.244 33 G C -0.159 174.689 174.900 -0.086 0.000 0.998 33 G CA 0.205 45.213 45.100 -0.154 0.000 0.621 33 G HN 0.672 nan 8.290 nan 0.000 0.519 34 E N 1.230 121.383 120.200 -0.079 0.000 2.415 34 E HA 0.357 4.690 4.350 -0.029 0.000 0.262 34 E C 0.223 176.815 176.600 -0.014 0.000 1.038 34 E CA 0.236 56.620 56.400 -0.027 0.000 0.921 34 E CB 0.447 30.151 29.700 0.008 0.000 0.950 34 E HN 0.140 nan 8.360 nan 0.000 0.438 35 K N 1.048 121.447 120.400 -0.001 0.000 2.339 35 K HA 0.320 4.623 4.320 -0.029 0.000 0.286 35 K C -0.177 176.431 176.600 0.013 0.000 1.050 35 K CA -0.341 55.952 56.287 0.010 0.000 0.956 35 K CB 1.153 33.658 32.500 0.009 0.000 0.990 35 K HN 0.555 nan 8.250 nan 0.000 0.475 36 A N 2.747 125.591 122.820 0.041 0.000 2.302 36 A HA 0.363 4.665 4.320 -0.029 0.000 0.295 36 A C 0.343 177.906 177.584 -0.034 0.000 1.235 36 A CA -0.365 51.695 52.037 0.040 0.000 0.876 36 A CB 0.006 19.107 19.000 0.169 0.000 1.133 36 A HN 0.936 nan 8.150 nan 0.000 0.533 37 E N 1.094 121.090 120.200 -0.340 0.000 2.743 37 E HA 0.118 4.450 4.350 -0.029 0.000 0.222 37 E C -0.818 175.167 176.600 -1.025 0.000 0.959 37 E CA 0.121 56.201 56.400 -0.535 0.000 1.198 37 E CB 1.209 30.803 29.700 -0.177 0.000 1.100 37 E HN 0.592 nan 8.360 nan 0.000 0.518 38 T N 1.168 115.020 114.554 -1.170 0.000 2.916 38 T HA 0.422 4.755 4.350 -0.029 0.000 0.298 38 T C -1.325 173.000 174.700 -0.625 0.000 1.031 38 T CA -0.563 61.081 62.100 -0.760 0.000 0.993 38 T CB 2.022 70.602 68.868 -0.481 0.000 1.045 38 T HN -0.041 nan 8.240 nan 0.000 0.454 39 L N 3.454 124.458 121.223 -0.365 0.000 2.325 39 L HA 0.710 5.032 4.340 -0.029 0.000 0.278 39 L C -1.597 175.152 176.870 -0.202 0.000 1.023 39 L CA -0.411 54.380 54.840 -0.081 0.000 0.811 39 L CB 0.694 42.700 42.059 -0.088 0.000 1.249 39 L HN 0.644 nan 8.230 nan 0.000 0.431 40 Y N 3.575 123.942 120.300 0.112 0.000 2.549 40 Y HA 0.560 5.091 4.550 -0.032 0.000 0.339 40 Y C -1.222 174.813 175.900 0.224 0.000 1.053 40 Y CA -0.397 57.773 58.100 0.117 0.000 1.105 40 Y CB 1.837 40.320 38.460 0.038 0.000 1.258 40 Y HN 0.551 nan 8.280 nan 0.000 0.478 41 Y N 1.681 122.079 120.300 0.163 0.000 2.401 41 Y HA 0.516 5.047 4.550 -0.031 0.000 0.330 41 Y C -1.424 174.469 175.900 -0.012 0.000 1.071 41 Y CA -1.134 56.956 58.100 -0.018 0.000 1.049 41 Y CB 1.042 39.474 38.460 -0.046 0.000 1.239 41 Y HN 0.528 nan 8.280 nan 0.000 0.437 42 I N 7.555 127.864 120.570 -0.435 0.000 2.363 42 I HA 0.061 4.214 4.170 -0.029 0.000 0.292 42 I C 0.524 176.495 176.117 -0.243 0.000 1.075 42 I CA -0.050 61.096 61.300 -0.257 0.000 1.333 42 I CB 0.918 38.775 38.000 -0.238 0.000 1.415 42 I HN 0.656 nan 8.210 nan 0.000 0.502 43 V N 5.473 125.396 119.914 0.015 0.000 2.535 43 V HA -0.023 4.079 4.120 -0.029 0.000 0.246 43 V C 0.810 176.919 176.094 0.025 0.000 1.045 43 V CA 1.307 63.661 62.300 0.091 0.000 1.058 43 V CB -0.392 31.498 31.823 0.113 0.000 0.689 43 V HN 0.705 nan 8.190 nan 0.000 0.461 44 K N -1.413 118.991 120.400 0.007 0.000 2.542 44 K HA 0.539 4.841 4.320 -0.029 0.000 0.259 44 K C -0.404 176.190 176.600 -0.009 0.000 0.932 44 K CA 0.283 56.569 56.287 -0.001 0.000 0.820 44 K CB 1.936 34.446 32.500 0.016 0.000 1.345 44 K HN 0.333 nan 8.250 nan 0.000 0.432 45 G N 0.885 109.672 108.800 -0.022 0.000 2.498 45 G HA2 -0.016 3.927 3.960 -0.029 0.000 0.651 45 G HA3 -0.016 3.927 3.960 -0.029 0.000 0.651 45 G C -1.437 173.435 174.900 -0.048 0.000 1.284 45 G CA -0.601 44.484 45.100 -0.026 0.000 0.950 45 G HN 0.568 nan 8.290 nan 0.000 0.511 46 S N -1.273 114.396 115.700 -0.051 0.000 2.549 46 S HA 0.868 5.321 4.470 -0.029 0.000 0.280 46 S C 0.008 174.579 174.600 -0.049 0.000 1.109 46 S CA -0.016 58.147 58.200 -0.060 0.000 0.905 46 S CB 1.907 65.051 63.200 -0.092 0.000 1.081 46 S HN 2.064 nan 8.310 nan 0.000 0.477 47 V N -0.799 119.101 119.914 -0.023 0.000 3.141 47 V HA 1.066 5.169 4.120 -0.029 0.000 0.312 47 V C -0.683 175.471 176.094 0.101 0.000 1.157 47 V CA -1.185 61.112 62.300 -0.006 0.000 1.041 47 V CB 1.443 33.226 31.823 -0.066 0.000 1.071 47 V HN 1.074 nan 8.190 nan 0.000 0.441 48 A N 1.526 124.405 122.820 0.099 0.000 2.331 48 A HA 0.844 5.146 4.320 -0.029 0.000 0.320 48 A C -0.663 176.944 177.584 0.038 0.000 1.138 48 A CA -0.694 51.431 52.037 0.146 0.000 0.790 48 A CB 1.576 20.682 19.000 0.176 0.000 1.206 48 A HN 1.353 nan 8.150 nan 0.000 0.470 49 V N 3.731 123.646 119.914 0.003 0.000 2.383 49 V HA 0.443 4.545 4.120 -0.029 0.000 0.275 49 V C -0.283 175.817 176.094 0.010 0.000 1.036 49 V CA -0.013 62.289 62.300 0.003 0.000 0.889 49 V CB 0.543 32.359 31.823 -0.013 0.000 0.985 49 V HN 0.718 nan 8.190 nan 0.000 0.459 50 L N 6.479 127.751 121.223 0.082 0.000 2.370 50 L HA 0.748 5.071 4.340 -0.029 0.000 0.266 50 L C -0.334 176.675 176.870 0.232 0.000 1.002 50 L CA -0.631 54.266 54.840 0.096 0.000 0.818 50 L CB 1.976 44.066 42.059 0.052 0.000 1.325 50 L HN 0.606 nan 8.230 nan 0.000 0.418 51 I N -1.324 119.345 120.570 0.165 0.000 3.067 51 I HA 0.714 4.866 4.170 -0.029 0.000 0.312 51 I C -1.014 175.187 176.117 0.140 0.000 1.073 51 I CA -0.946 60.509 61.300 0.258 0.000 1.016 51 I CB 2.277 40.369 38.000 0.153 0.000 1.227 51 I HN 0.526 nan 8.210 nan 0.000 0.456 52 K N 1.066 121.576 120.400 0.184 0.000 2.443 52 K HA 0.391 4.694 4.320 -0.029 0.000 0.251 52 K C -1.453 175.185 176.600 0.063 0.000 0.972 52 K CA -0.829 55.481 56.287 0.038 0.000 0.833 52 K CB 1.986 34.432 32.500 -0.090 0.000 1.317 52 K HN 0.784 nan 8.250 nan 0.000 0.441 53 D N 0.192 120.603 120.400 0.017 0.000 2.539 53 D HA 0.108 4.731 4.640 -0.029 0.000 0.276 53 D C 0.880 177.194 176.300 0.023 0.000 1.206 53 D CA -0.231 53.783 54.000 0.023 0.000 1.081 53 D CB 0.113 40.917 40.800 0.006 0.000 1.142 53 D HN 0.561 nan 8.370 nan 0.000 0.595 54 E N -1.240 118.972 120.200 0.020 0.000 2.338 54 E HA -0.060 4.273 4.350 -0.029 0.000 0.197 54 E C 1.632 178.236 176.600 0.008 0.000 1.007 54 E CA 1.288 57.700 56.400 0.020 0.000 0.849 54 E CB -0.810 28.901 29.700 0.018 0.000 0.774 54 E HN 0.459 nan 8.360 nan 0.000 0.506 55 E N -1.651 118.546 120.200 -0.004 0.000 2.481 55 E HA 0.400 4.733 4.350 -0.029 0.000 0.198 55 E C 1.568 178.151 176.600 -0.028 0.000 1.027 55 E CA 0.281 56.673 56.400 -0.013 0.000 0.900 55 E CB 0.441 30.133 29.700 -0.013 0.000 0.993 55 E HN 1.145 nan 8.360 nan 0.000 0.482 56 G N 1.561 110.338 108.800 -0.037 0.000 2.175 56 G HA2 -0.292 3.650 3.960 -0.029 0.000 0.244 56 G HA3 -0.292 3.650 3.960 -0.029 0.000 0.244 56 G C 0.284 175.132 174.900 -0.087 0.000 0.982 56 G CA 0.112 45.167 45.100 -0.075 0.000 0.641 56 G HN 0.392 nan 8.290 nan 0.000 0.527 57 K N 0.971 121.336 120.400 -0.059 0.000 2.485 57 K HA 0.320 4.623 4.320 -0.029 0.000 0.277 57 K C 0.177 176.736 176.600 -0.068 0.000 0.990 57 K CA 0.489 56.742 56.287 -0.056 0.000 0.994 57 K CB 0.661 33.139 32.500 -0.036 0.000 0.906 57 K HN 0.491 nan 8.250 nan 0.000 0.488 58 E N 1.962 122.118 120.200 -0.074 0.000 2.195 58 E HA 0.325 4.657 4.350 -0.029 0.000 0.271 58 E C -0.868 175.700 176.600 -0.053 0.000 0.923 58 E CA -0.753 55.599 56.400 -0.080 0.000 0.790 58 E CB 1.972 31.605 29.700 -0.111 0.000 1.155 58 E HN 0.377 nan 8.360 nan 0.000 0.402 59 M N 3.288 122.865 119.600 -0.039 0.000 2.321 59 M HA 0.437 4.899 4.480 -0.029 0.000 0.315 59 M C -1.698 174.572 176.300 -0.051 0.000 1.052 59 M CA -0.395 54.880 55.300 -0.042 0.000 0.936 59 M CB 1.147 33.729 32.600 -0.031 0.000 1.639 59 M HN 0.472 nan 8.290 nan 0.000 0.433 60 I N 6.177 126.694 120.570 -0.089 0.000 2.322 60 I HA 0.088 4.241 4.170 -0.029 0.000 0.292 60 I C 0.583 176.607 176.117 -0.154 0.000 1.060 60 I CA -0.150 61.065 61.300 -0.142 0.000 1.309 60 I CB 0.904 38.754 38.000 -0.251 0.000 1.415 60 I HN 0.897 nan 8.210 nan 0.000 0.492 61 L N 4.152 125.309 121.223 -0.110 0.000 2.131 61 L HA 0.020 4.342 4.340 -0.029 0.000 0.206 61 L C 0.955 177.747 176.870 -0.130 0.000 1.087 61 L CA 1.009 55.793 54.840 -0.093 0.000 0.767 61 L CB -0.057 41.975 42.059 -0.045 0.000 0.917 61 L HN 0.645 nan 8.230 nan 0.000 0.441 62 S N -2.697 112.899 115.700 -0.173 0.000 2.565 62 S HA 0.428 4.880 4.470 -0.029 0.000 0.274 62 S C -1.559 172.918 174.600 -0.204 0.000 1.144 62 S CA -0.723 57.372 58.200 -0.175 0.000 0.849 62 S CB 0.785 63.949 63.200 -0.060 0.000 1.103 62 S HN -0.037 nan 8.310 nan 0.000 0.455 63 Y N 2.021 122.312 120.300 -0.015 0.000 2.352 63 Y HA 0.709 5.242 4.550 -0.030 0.000 0.326 63 Y C 0.291 176.175 175.900 -0.027 0.000 1.166 63 Y CA -0.765 57.320 58.100 -0.024 0.000 1.182 63 Y CB 0.910 39.356 38.460 -0.023 0.000 1.216 63 Y HN 0.519 nan 8.280 nan 0.000 0.474 64 L N 2.859 124.163 121.223 0.135 0.000 2.371 64 L HA 0.573 4.895 4.340 -0.029 0.000 0.262 64 L C -0.584 176.286 176.870 -0.000 0.000 1.006 64 L CA -0.865 54.001 54.840 0.043 0.000 0.818 64 L CB 2.190 44.252 42.059 0.005 0.000 1.354 64 L HN 0.673 nan 8.230 nan 0.000 0.415 65 N N 0.020 118.697 118.700 -0.039 0.000 3.102 65 N HA 0.196 4.918 4.740 -0.029 0.000 0.299 65 N C -1.281 174.158 175.510 -0.119 0.000 1.482 65 N CA -0.803 52.209 53.050 -0.063 0.000 0.785 65 N CB 1.472 39.935 38.487 -0.040 0.000 1.680 65 N HN 0.547 nan 8.380 nan 0.000 0.594 66 Q N -0.002 119.734 119.800 -0.107 0.000 2.308 66 Q HA 0.137 4.460 4.340 -0.029 0.000 0.313 66 Q C 0.773 176.659 176.000 -0.190 0.000 1.075 66 Q CA 1.630 57.349 55.803 -0.139 0.000 0.995 66 Q CB -0.228 28.471 28.738 -0.066 0.000 1.107 66 Q HN 0.855 nan 8.270 nan 0.000 0.380 67 G N 3.389 111.954 108.800 -0.391 0.000 2.194 67 G HA2 -0.194 3.748 3.960 -0.029 0.000 0.236 67 G HA3 -0.194 3.748 3.960 -0.029 0.000 0.236 67 G C -0.518 174.044 174.900 -0.564 0.000 0.987 67 G CA 0.043 44.892 45.100 -0.419 0.000 0.635 67 G HN 0.694 nan 8.290 nan 0.000 0.520 68 D N 0.465 120.565 120.400 -0.499 0.000 2.256 68 D HA 0.555 5.178 4.640 -0.029 0.000 0.250 68 D C 0.477 176.561 176.300 -0.360 0.000 1.093 68 D CA -0.194 53.639 54.000 -0.278 0.000 0.882 68 D CB 0.614 41.345 40.800 -0.115 0.000 1.185 68 D HN 0.086 nan 8.370 nan 0.000 0.437 69 F N 1.468 121.390 119.950 -0.047 0.000 2.410 69 F HA 0.331 4.848 4.527 -0.016 0.000 0.334 69 F C 0.929 176.751 175.800 0.037 0.000 1.134 69 F CA -0.129 57.908 58.000 0.061 0.000 1.227 69 F CB 0.554 39.605 39.000 0.084 0.000 1.194 69 F HN 0.075 nan 8.300 nan 0.000 0.571 70 I N -0.089 120.647 120.570 0.278 0.000 2.969 70 I HA 0.571 4.724 4.170 -0.029 0.000 0.307 70 I C 0.503 176.777 176.117 0.261 0.000 1.149 70 I CA -1.161 60.241 61.300 0.171 0.000 1.008 70 I CB 1.935 39.945 38.000 0.017 0.000 1.232 70 I HN 0.667 nan 8.210 nan 0.000 0.435 71 G N 2.496 111.405 108.800 0.181 0.000 2.160 71 G HA2 -0.233 3.709 3.960 -0.029 0.000 0.251 71 G HA3 -0.233 3.709 3.960 -0.029 0.000 0.251 71 G C 0.793 175.854 174.900 0.268 0.000 1.008 71 G CA 0.568 45.816 45.100 0.245 0.000 0.724 71 G HN 0.915 nan 8.290 nan 0.000 0.514 72 E N 0.199 120.507 120.200 0.180 0.000 2.285 72 E HA 0.031 4.364 4.350 -0.029 0.000 0.194 72 E C 2.384 179.032 176.600 0.079 0.000 0.997 72 E CA 0.660 57.115 56.400 0.091 0.000 0.845 72 E CB -0.369 29.367 29.700 0.060 0.000 0.782 72 E HN 0.575 nan 8.360 nan 0.000 0.491 73 L N 0.695 121.998 121.223 0.134 0.000 2.362 73 L HA 0.042 4.365 4.340 -0.029 0.000 0.219 73 L C 2.245 179.189 176.870 0.123 0.000 1.134 73 L CA 1.046 55.975 54.840 0.148 0.000 0.807 73 L CB -0.313 41.807 42.059 0.100 0.000 0.927 73 L HN 0.234 nan 8.230 nan 0.000 0.447 74 G N -0.576 108.281 108.800 0.094 0.000 3.042 74 G HA2 -0.043 3.899 3.960 -0.029 0.000 0.212 74 G HA3 -0.043 3.899 3.960 -0.029 0.000 0.212 74 G C 1.382 176.078 174.900 -0.340 0.000 1.166 74 G CA -0.238 44.905 45.100 0.072 0.000 0.767 74 G HN 0.192 nan 8.290 nan 0.000 0.546 75 L N -0.646 120.032 121.223 -0.907 0.000 2.201 75 L HA 0.262 4.584 4.340 -0.029 0.000 0.212 75 L C 1.722 177.994 176.870 -0.998 0.000 1.105 75 L CA 1.556 55.406 54.840 -1.651 0.000 0.775 75 L CB -0.331 40.721 42.059 -1.679 0.000 0.913 75 L HN 0.190 nan 8.230 nan 0.000 0.440 76 F N -1.121 118.676 119.950 -0.255 0.000 2.746 76 F HA 0.236 4.745 4.527 -0.029 0.000 0.297 76 F C 0.532 176.281 175.800 -0.085 0.000 1.113 76 F CA -0.147 57.770 58.000 -0.138 0.000 1.367 76 F CB 0.012 38.952 39.000 -0.100 0.000 1.111 76 F HN -0.155 nan 8.300 nan 0.000 0.590 77 E N -0.465 119.765 120.200 0.049 0.000 2.308 77 E HA 0.532 4.865 4.350 -0.029 0.000 0.275 77 E C -0.290 176.328 176.600 0.031 0.000 0.890 77 E CA -0.577 55.849 56.400 0.043 0.000 0.754 77 E CB 1.154 30.889 29.700 0.058 0.000 1.207 77 E HN 0.229 nan 8.360 nan 0.000 0.426 78 E N -0.387 119.835 120.200 0.036 0.000 2.404 78 E HA 0.471 4.804 4.350 -0.029 0.000 0.261 78 E C 1.214 177.845 176.600 0.052 0.000 1.074 78 E CA -0.116 56.315 56.400 0.052 0.000 0.917 78 E CB 0.291 30.019 29.700 0.046 0.000 0.965 78 E HN 1.847 nan 8.360 nan 0.000 0.433 79 G N 0.539 109.375 108.800 0.060 0.000 2.136 79 G HA2 -0.236 3.707 3.960 -0.029 0.000 0.242 79 G HA3 -0.236 3.707 3.960 -0.029 0.000 0.242 79 G C 0.355 175.282 174.900 0.045 0.000 0.989 79 G CA 0.518 45.645 45.100 0.046 0.000 0.682 79 G HN 0.713 nan 8.290 nan 0.000 0.522 80 Q N 0.066 119.904 119.800 0.062 0.000 2.221 80 Q HA 0.624 4.946 4.340 -0.029 0.000 0.242 80 Q C 0.352 176.381 176.000 0.048 0.000 0.940 80 Q CA 0.279 56.114 55.803 0.054 0.000 0.896 80 Q CB 0.919 29.697 28.738 0.067 0.000 1.226 80 Q HN 0.651 nan 8.270 nan 0.000 0.463 81 E N 1.556 121.769 120.200 0.022 0.000 2.222 81 E HA 0.335 4.668 4.350 -0.029 0.000 0.267 81 E C -0.632 175.959 176.600 -0.014 0.000 0.963 81 E CA -0.907 55.491 56.400 -0.003 0.000 0.837 81 E CB 0.768 30.450 29.700 -0.029 0.000 1.183 81 E HN 0.322 nan 8.360 nan 0.000 0.403 82 R N 1.007 121.482 120.500 -0.043 0.000 2.570 82 R HA 0.086 4.408 4.340 -0.029 0.000 0.277 82 R C 1.218 177.441 176.300 -0.129 0.000 1.039 82 R CA 0.665 56.722 56.100 -0.071 0.000 1.065 82 R CB 0.724 30.957 30.300 -0.111 0.000 0.964 82 R HN 0.800 nan 8.270 nan 0.000 0.428 83 S N 0.391 116.034 115.700 -0.095 0.000 2.528 83 S HA 0.259 4.712 4.470 -0.029 0.000 0.219 83 S C 0.615 175.135 174.600 -0.134 0.000 0.985 83 S CA 0.246 58.389 58.200 -0.095 0.000 0.914 83 S CB 0.409 63.588 63.200 -0.036 0.000 0.776 83 S HN 0.729 nan 8.310 nan 0.000 0.526 84 A N -0.216 122.492 122.820 -0.187 0.000 2.601 84 A HA 0.543 4.845 4.320 -0.029 0.000 0.291 84 A C -1.443 176.018 177.584 -0.206 0.000 1.075 84 A CA -0.974 50.980 52.037 -0.138 0.000 0.671 84 A CB 0.163 19.168 19.000 0.008 0.000 1.277 84 A HN 0.396 nan 8.150 nan 0.000 0.417 85 W N 0.790 122.057 121.300 -0.055 0.000 2.251 85 W HA 0.523 5.165 4.660 -0.031 0.000 0.329 85 W C -0.820 175.620 176.519 -0.132 0.000 1.234 85 W CA -0.207 57.076 57.345 -0.105 0.000 1.228 85 W CB 1.674 31.077 29.460 -0.094 0.000 1.135 85 W HN 0.454 nan 8.180 nan 0.000 0.576 86 V N 4.131 124.049 119.914 0.007 0.000 2.443 86 V HA 0.403 4.506 4.120 -0.029 0.000 0.293 86 V C -0.107 175.915 176.094 -0.119 0.000 1.021 86 V CA -0.978 61.277 62.300 -0.076 0.000 0.848 86 V CB 1.482 33.201 31.823 -0.174 0.000 0.998 86 V HN 0.467 nan 8.190 nan 0.000 0.424 87 R N 2.810 123.270 120.500 -0.068 0.000 2.562 87 R HA 0.767 5.089 4.340 -0.029 0.000 0.298 87 R C -0.049 176.212 176.300 -0.066 0.000 0.961 87 R CA -0.632 55.425 56.100 -0.072 0.000 0.881 87 R CB 2.200 32.479 30.300 -0.035 0.000 1.159 87 R HN 0.809 nan 8.270 nan 0.000 0.450 88 A N 2.570 125.346 122.820 -0.073 0.000 2.492 88 A HA 0.063 4.365 4.320 -0.029 0.000 0.254 88 A C 0.513 178.085 177.584 -0.020 0.000 1.091 88 A CA 0.156 52.164 52.037 -0.047 0.000 0.768 88 A CB 0.242 19.236 19.000 -0.009 0.000 1.028 88 A HN 0.832 nan 8.150 nan 0.000 0.498 89 K N 0.600 120.985 120.400 -0.025 0.000 2.323 89 K HA 0.053 4.356 4.320 -0.029 0.000 0.197 89 K C 0.712 177.291 176.600 -0.034 0.000 1.043 89 K CA 1.323 57.591 56.287 -0.031 0.000 0.997 89 K CB 0.210 32.671 32.500 -0.065 0.000 0.807 89 K HN 0.914 nan 8.250 nan 0.000 0.497 90 T N -3.071 111.467 114.554 -0.026 0.000 2.838 90 T HA 0.612 4.944 4.350 -0.029 0.000 0.292 90 T C -0.670 174.035 174.700 0.009 0.000 1.113 90 T CA -1.071 61.020 62.100 -0.014 0.000 1.008 90 T CB 1.515 70.368 68.868 -0.025 0.000 1.259 90 T HN -0.002 nan 8.240 nan 0.000 0.520 91 A N 0.079 122.911 122.820 0.019 0.000 2.565 91 A HA 0.491 4.793 4.320 -0.029 0.000 0.237 91 A C 0.359 177.971 177.584 0.047 0.000 1.053 91 A CA -0.358 51.703 52.037 0.042 0.000 0.755 91 A CB -1.139 17.881 19.000 0.033 0.000 0.980 91 A HN 0.976 nan 8.150 nan 0.000 0.506 92 C N 1.014 120.368 119.300 0.088 0.000 2.634 92 C HA 0.697 5.139 4.460 -0.029 0.000 0.313 92 C C 0.233 175.307 174.990 0.141 0.000 1.198 92 C CA -0.553 58.520 59.018 0.091 0.000 1.605 92 C CB 1.593 29.377 27.740 0.073 0.000 2.196 92 C HN 0.918 nan 8.230 nan 0.000 0.486 93 E N 1.277 121.539 120.200 0.103 0.000 2.129 93 E HA 0.654 4.987 4.350 -0.029 0.000 0.268 93 E C -1.383 175.294 176.600 0.127 0.000 0.900 93 E CA -0.253 56.215 56.400 0.112 0.000 0.755 93 E CB 1.527 31.263 29.700 0.061 0.000 1.117 93 E HN 0.561 nan 8.360 nan 0.000 0.410 94 V N 3.021 123.054 119.914 0.199 0.000 2.531 94 V HA 0.780 4.882 4.120 -0.029 0.000 0.301 94 V C 0.366 176.555 176.094 0.159 0.000 1.034 94 V CA -0.603 61.824 62.300 0.211 0.000 0.865 94 V CB 1.594 33.601 31.823 0.307 0.000 0.995 94 V HN 0.975 nan 8.190 nan 0.000 0.424 95 A N 3.680 126.567 122.820 0.111 0.000 2.327 95 A HA 0.748 5.050 4.320 -0.029 0.000 0.283 95 A C -0.034 177.497 177.584 -0.088 0.000 1.127 95 A CA -0.352 51.654 52.037 -0.052 0.000 0.810 95 A CB 0.652 19.590 19.000 -0.104 0.000 1.066 95 A HN 0.757 nan 8.150 nan 0.000 0.492 96 E N 0.429 120.413 120.200 -0.360 0.000 2.317 96 E HA 0.680 5.013 4.350 -0.029 0.000 0.270 96 E C -1.166 175.098 176.600 -0.559 0.000 0.885 96 E CA -0.484 55.604 56.400 -0.519 0.000 0.760 96 E CB 2.379 31.724 29.700 -0.592 0.000 1.227 96 E HN 0.771 nan 8.360 nan 0.000 0.434 97 I N 0.932 121.315 120.570 -0.311 0.000 2.722 97 I HA 0.405 4.558 4.170 -0.029 0.000 0.292 97 I C -0.276 175.808 176.117 -0.054 0.000 1.267 97 I CA -0.507 60.739 61.300 -0.090 0.000 1.036 97 I CB 2.038 40.053 38.000 0.025 0.000 1.281 97 I HN 0.770 nan 8.210 nan 0.000 0.423 98 S N 5.460 121.174 115.700 0.024 0.000 2.568 98 S HA 0.129 4.581 4.470 -0.029 0.000 0.282 98 S C 0.968 175.635 174.600 0.111 0.000 1.338 98 S CA 0.013 58.207 58.200 -0.010 0.000 1.045 98 S CB 0.475 63.692 63.200 0.027 0.000 0.873 98 S HN 0.690 nan 8.310 nan 0.000 0.516 99 Y N 1.540 121.849 120.300 0.015 0.000 2.207 99 Y HA -0.217 4.314 4.550 -0.031 0.000 0.287 99 Y C 2.688 178.628 175.900 0.066 0.000 1.156 99 Y CA 1.438 59.557 58.100 0.032 0.000 1.182 99 Y CB -0.215 38.230 38.460 -0.025 0.000 0.979 99 Y HN 0.775 nan 8.280 nan 0.000 0.521 100 K N 1.295 121.815 120.400 0.200 0.000 2.032 100 K HA -0.273 4.029 4.320 -0.029 0.000 0.209 100 K C 2.125 178.783 176.600 0.098 0.000 1.048 100 K CA 1.991 58.349 56.287 0.118 0.000 0.927 100 K CB -0.181 32.364 32.500 0.077 0.000 0.712 100 K HN 0.134 nan 8.250 nan 0.000 0.441 101 K N -0.468 119.996 120.400 0.106 0.000 2.097 101 K HA -0.137 4.166 4.320 -0.029 0.000 0.205 101 K C 1.998 178.651 176.600 0.089 0.000 1.050 101 K CA 1.198 57.529 56.287 0.072 0.000 0.938 101 K CB -0.237 32.307 32.500 0.073 0.000 0.718 101 K HN 0.141 nan 8.250 nan 0.000 0.442 102 F N 1.855 121.821 119.950 0.027 0.000 2.171 102 F HA -0.123 4.382 4.527 -0.037 0.000 0.300 102 F C 1.953 177.749 175.800 -0.007 0.000 1.090 102 F CA 1.451 59.470 58.000 0.032 0.000 1.293 102 F CB -0.011 39.042 39.000 0.088 0.000 1.013 102 F HN -0.044 nan 8.300 nan 0.000 0.486 103 R N -0.205 120.304 120.500 0.016 0.000 2.096 103 R HA -0.184 4.139 4.340 -0.029 0.000 0.235 103 R C 2.202 178.438 176.300 -0.107 0.000 1.127 103 R CA 1.760 57.810 56.100 -0.082 0.000 0.968 103 R CB -0.427 29.867 30.300 -0.009 0.000 0.861 103 R HN 0.460 nan 8.270 nan 0.000 0.440 104 Q N 0.380 120.137 119.800 -0.071 0.000 2.079 104 Q HA -0.104 4.218 4.340 -0.029 0.000 0.200 104 Q C 2.242 178.193 176.000 -0.081 0.000 0.974 104 Q CA 1.143 56.910 55.803 -0.060 0.000 0.840 104 Q CB -0.090 28.624 28.738 -0.040 0.000 0.898 104 Q HN 0.346 nan 8.270 nan 0.000 0.430 105 L N 0.409 121.532 121.223 -0.166 0.000 2.042 105 L HA -0.229 4.093 4.340 -0.029 0.000 0.210 105 L C 2.350 179.206 176.870 -0.024 0.000 1.076 105 L CA 1.098 55.867 54.840 -0.119 0.000 0.749 105 L CB -0.581 41.250 42.059 -0.381 0.000 0.893 105 L HN 0.285 nan 8.230 nan 0.000 0.432 106 I N -0.688 119.724 120.570 -0.263 0.000 2.208 106 I HA -0.300 3.853 4.170 -0.029 0.000 0.245 106 I C 2.796 178.868 176.117 -0.075 0.000 1.097 106 I CA 1.092 62.265 61.300 -0.212 0.000 1.363 106 I CB -0.344 37.488 38.000 -0.281 0.000 1.051 106 I HN 0.354 nan 8.210 nan 0.000 0.413 107 Q N 0.267 120.033 119.800 -0.056 0.000 2.096 107 Q HA -0.160 4.162 4.340 -0.029 0.000 0.204 107 Q C 2.505 178.502 176.000 -0.005 0.000 0.982 107 Q CA 1.480 57.269 55.803 -0.024 0.000 0.850 107 Q CB -0.683 28.045 28.738 -0.017 0.000 0.901 107 Q HN 0.416 nan 8.270 nan 0.000 0.422 108 V N 1.150 121.087 119.914 0.037 0.000 2.307 108 V HA -0.123 3.979 4.120 -0.029 0.000 0.245 108 V C 0.970 177.033 176.094 -0.052 0.000 1.045 108 V CA 1.401 63.726 62.300 0.041 0.000 1.024 108 V CB -0.235 31.699 31.823 0.185 0.000 0.651 108 V HN 0.321 nan 8.190 nan 0.000 0.449 109 N N -0.780 117.908 118.700 -0.020 0.000 2.621 109 N HA 0.250 4.972 4.740 -0.029 0.000 0.271 109 N C -2.569 172.927 175.510 -0.024 0.000 1.181 109 N CA -1.481 51.496 53.050 -0.121 0.000 0.805 109 N CB 1.884 40.114 38.487 -0.428 0.000 1.351 109 N HN -0.041 nan 8.380 nan 0.000 0.539 110 P HA 0.027 nan 4.420 nan 0.000 0.234 110 P C 0.411 177.703 177.300 -0.013 0.000 1.167 110 P CA 0.609 63.689 63.100 -0.033 0.000 0.763 110 P CB 0.478 32.159 31.700 -0.031 0.000 0.835 111 D N -0.634 119.763 120.400 -0.005 0.000 2.182 111 D HA -0.160 4.463 4.640 -0.029 0.000 0.201 111 D C 1.667 178.003 176.300 0.060 0.000 0.986 111 D CA 0.852 54.865 54.000 0.022 0.000 0.847 111 D CB -0.581 40.227 40.800 0.015 0.000 0.942 111 D HN 0.138 nan 8.370 nan 0.000 0.467 112 I N 0.254 120.877 120.570 0.089 0.000 2.394 112 I HA -0.151 4.002 4.170 -0.029 0.000 0.251 112 I C 1.889 178.017 176.117 0.018 0.000 1.136 112 I CA 0.637 61.996 61.300 0.098 0.000 1.425 112 I CB -0.130 37.962 38.000 0.153 0.000 1.079 112 I HN -0.061 nan 8.210 nan 0.000 0.425 113 L N -0.215 120.988 121.223 -0.034 0.000 2.093 113 L HA -0.118 4.204 4.340 -0.029 0.000 0.208 113 L C 2.277 179.152 176.870 0.008 0.000 1.085 113 L CA 1.753 56.590 54.840 -0.005 0.000 0.755 113 L CB -0.587 41.464 42.059 -0.013 0.000 0.904 113 L HN 0.153 nan 8.230 nan 0.000 0.435 114 M N -0.719 118.889 119.600 0.014 0.000 2.108 114 M HA -0.171 4.291 4.480 -0.029 0.000 0.261 114 M C 2.298 178.620 176.300 0.037 0.000 1.066 114 M CA 1.444 56.757 55.300 0.021 0.000 1.107 114 M CB -1.109 31.505 32.600 0.023 0.000 1.356 114 M HN 0.276 nan 8.290 nan 0.000 0.406 115 R N 0.154 120.693 120.500 0.065 0.000 2.081 115 R HA -0.112 4.211 4.340 -0.029 0.000 0.235 115 R C 2.212 178.572 176.300 0.099 0.000 1.131 115 R CA 1.108 57.290 56.100 0.137 0.000 0.960 115 R CB -1.408 29.041 30.300 0.249 0.000 0.856 115 R HN 0.327 nan 8.270 nan 0.000 0.436 116 L N 1.048 122.184 121.223 -0.146 0.000 2.027 116 L HA -0.059 4.263 4.340 -0.029 0.000 0.206 116 L C 2.042 178.853 176.870 -0.098 0.000 1.074 116 L CA 1.826 56.415 54.840 -0.418 0.000 0.745 116 L CB -0.723 40.939 42.059 -0.662 0.000 0.898 116 L HN -0.009 nan 8.230 nan 0.000 0.433 117 S N 0.052 115.731 115.700 -0.034 0.000 2.382 117 S HA -0.133 4.320 4.470 -0.029 0.000 0.228 117 S C 2.114 176.716 174.600 0.003 0.000 1.027 117 S CA 1.023 59.218 58.200 -0.010 0.000 0.991 117 S CB -0.657 62.534 63.200 -0.014 0.000 0.823 117 S HN 0.687 nan 8.310 nan 0.000 0.469 118 A N 1.533 124.369 122.820 0.026 0.000 1.908 118 A HA -0.217 4.085 4.320 -0.029 0.000 0.218 118 A C 2.126 179.741 177.584 0.053 0.000 1.181 118 A CA 1.536 53.598 52.037 0.042 0.000 0.627 118 A CB -0.600 18.438 19.000 0.064 0.000 0.818 118 A HN 0.570 nan 8.150 nan 0.000 0.445 119 Q N -1.016 118.832 119.800 0.080 0.000 2.079 119 Q HA -0.094 4.228 4.340 -0.029 0.000 0.200 119 Q C 2.223 178.259 176.000 0.061 0.000 0.974 119 Q CA 1.537 57.397 55.803 0.095 0.000 0.840 119 Q CB -0.300 28.541 28.738 0.172 0.000 0.898 119 Q HN 0.742 nan 8.270 nan 0.000 0.430 120 M N 0.325 119.949 119.600 0.041 0.000 2.108 120 M HA -0.182 4.281 4.480 -0.029 0.000 0.261 120 M C 2.408 178.710 176.300 0.003 0.000 1.066 120 M CA 1.580 56.892 55.300 0.019 0.000 1.107 120 M CB -0.441 32.157 32.600 -0.002 0.000 1.356 120 M HN 0.227 nan 8.290 nan 0.000 0.406 121 A N 0.366 123.185 122.820 -0.002 0.000 1.902 121 A HA -0.192 4.110 4.320 -0.029 0.000 0.217 121 A C 2.148 179.734 177.584 0.005 0.000 1.181 121 A CA 1.964 53.997 52.037 -0.007 0.000 0.623 121 A CB -0.598 18.398 19.000 -0.007 0.000 0.818 121 A HN 0.369 nan 8.150 nan 0.000 0.443 122 R N 0.134 120.644 120.500 0.017 0.000 2.081 122 R HA -0.062 4.261 4.340 -0.029 0.000 0.235 122 R C 2.190 178.500 176.300 0.017 0.000 1.131 122 R CA 1.890 58.002 56.100 0.021 0.000 0.960 122 R CB -0.530 29.790 30.300 0.033 0.000 0.856 122 R HN 0.567 nan 8.270 nan 0.000 0.436 123 R N -0.350 120.161 120.500 0.019 0.000 2.096 123 R HA -0.105 4.217 4.340 -0.029 0.000 0.235 123 R C 2.133 178.435 176.300 0.002 0.000 1.127 123 R CA 1.383 57.491 56.100 0.013 0.000 0.968 123 R CB -0.602 29.710 30.300 0.020 0.000 0.861 123 R HN 0.159 nan 8.270 nan 0.000 0.440 124 L N 1.464 122.686 121.223 -0.002 0.000 2.046 124 L HA -0.193 4.130 4.340 -0.029 0.000 0.208 124 L C 2.038 178.904 176.870 -0.007 0.000 1.077 124 L CA 1.765 56.600 54.840 -0.009 0.000 0.747 124 L CB -0.417 41.632 42.059 -0.017 0.000 0.896 124 L HN 0.154 nan 8.230 nan 0.000 0.432 125 Q N -1.435 118.364 119.800 -0.002 0.000 2.030 125 Q HA -0.198 4.124 4.340 -0.029 0.000 0.204 125 Q C 2.157 178.157 176.000 0.001 0.000 0.986 125 Q CA 2.113 57.917 55.803 0.002 0.000 0.843 125 Q CB -0.319 28.423 28.738 0.006 0.000 0.904 125 Q HN 0.434 nan 8.270 nan 0.000 0.420 126 V N 0.362 120.277 119.914 0.001 0.000 2.358 126 V HA -0.226 3.877 4.120 -0.029 0.000 0.246 126 V C 2.121 178.208 176.094 -0.012 0.000 1.047 126 V CA 2.094 64.393 62.300 -0.002 0.000 1.035 126 V CB -0.701 31.122 31.823 0.001 0.000 0.658 126 V HN 0.440 nan 8.190 nan 0.000 0.452 127 T N -0.487 114.058 114.554 -0.015 0.000 2.867 127 T HA -0.132 4.201 4.350 -0.029 0.000 0.268 127 T C 2.111 176.794 174.700 -0.028 0.000 1.057 127 T CA 1.602 63.687 62.100 -0.024 0.000 1.136 127 T CB -0.183 68.672 68.868 -0.022 0.000 0.874 127 T HN 0.473 nan 8.240 nan 0.000 0.466 128 S N 1.056 116.744 115.700 -0.020 0.000 2.383 128 S HA -0.099 4.353 4.470 -0.029 0.000 0.227 128 S C 2.041 176.629 174.600 -0.020 0.000 1.026 128 S CA 0.964 59.152 58.200 -0.021 0.000 0.981 128 S CB -0.202 62.992 63.200 -0.010 0.000 0.818 128 S HN 0.642 nan 8.310 nan 0.000 0.472 129 E N 1.331 121.525 120.200 -0.009 0.000 2.077 129 E HA -0.188 4.145 4.350 -0.029 0.000 0.193 129 E C 1.984 178.573 176.600 -0.019 0.000 0.989 129 E CA 1.086 57.486 56.400 -0.000 0.000 0.800 129 E CB -0.041 29.664 29.700 0.008 0.000 0.746 129 E HN 0.325 nan 8.360 nan 0.000 0.452 130 K N -0.112 120.268 120.400 -0.032 0.000 2.063 130 K HA -0.136 4.166 4.320 -0.029 0.000 0.208 130 K C 2.005 178.560 176.600 -0.074 0.000 1.048 130 K CA 1.332 57.591 56.287 -0.047 0.000 0.928 130 K CB -0.050 32.421 32.500 -0.048 0.000 0.713 130 K HN 0.019 nan 8.250 nan 0.000 0.442 131 V N 0.262 120.125 119.914 -0.086 0.000 2.287 131 V HA -0.224 3.879 4.120 -0.029 0.000 0.248 131 V C 2.268 178.223 176.094 -0.231 0.000 1.053 131 V CA 2.231 64.451 62.300 -0.133 0.000 1.027 131 V CB -0.915 30.840 31.823 -0.114 0.000 0.646 131 V HN 0.612 nan 8.190 nan 0.000 0.447 132 G N 0.057 108.737 108.800 -0.200 0.000 2.440 132 G HA2 -0.278 3.664 3.960 -0.029 0.000 0.218 132 G HA3 -0.278 3.664 3.960 -0.029 0.000 0.218 132 G C 1.424 176.192 174.900 -0.220 0.000 1.154 132 G CA 0.982 45.905 45.100 -0.295 0.000 0.767 132 G HN 0.528 nan 8.290 nan 0.000 0.552 133 N N 0.579 119.234 118.700 -0.074 0.000 2.084 133 N HA -0.046 4.676 4.740 -0.029 0.000 0.190 133 N C 2.260 177.734 175.510 -0.061 0.000 1.030 133 N CA 0.762 53.799 53.050 -0.021 0.000 0.849 133 N CB -0.456 38.024 38.487 -0.012 0.000 1.012 133 N HN 0.300 nan 8.380 nan 0.000 0.423 134 L N 0.371 121.529 121.223 -0.109 0.000 2.141 134 L HA -0.042 4.280 4.340 -0.029 0.000 0.209 134 L C 2.254 179.040 176.870 -0.141 0.000 1.094 134 L CA 0.948 55.727 54.840 -0.102 0.000 0.763 134 L CB -0.295 41.706 42.059 -0.096 0.000 0.908 134 L HN 0.127 nan 8.230 nan 0.000 0.437 135 A N -0.924 121.718 122.820 -0.297 0.000 1.970 135 A HA -0.059 4.244 4.320 -0.029 0.000 0.216 135 A C 1.705 179.171 177.584 -0.198 0.000 1.170 135 A CA 1.141 52.943 52.037 -0.392 0.000 0.645 135 A CB -0.236 18.286 19.000 -0.796 0.000 0.816 135 A HN 0.346 nan 8.150 nan 0.000 0.447 136 F N -1.022 118.925 119.950 -0.005 0.000 2.712 136 F HA 0.432 4.941 4.527 -0.029 0.000 0.297 136 F C 0.491 176.289 175.800 -0.004 0.000 1.114 136 F CA -0.689 57.309 58.000 -0.004 0.000 1.305 136 F CB -0.121 38.877 39.000 -0.004 0.000 1.086 136 F HN -0.080 nan 8.300 nan 0.000 0.599 137 L N 1.808 123.121 121.223 0.150 0.000 2.331 137 L HA 0.434 4.757 4.340 -0.029 0.000 0.275 137 L C 0.173 177.072 176.870 0.049 0.000 1.022 137 L CA -1.041 53.852 54.840 0.088 0.000 0.812 137 L CB 1.800 43.898 42.059 0.065 0.000 1.257 137 L HN -0.065 nan 8.230 nan 0.000 0.435 138 L N 0.517 121.762 121.223 0.038 0.000 2.479 138 L HA 0.305 4.628 4.340 -0.029 0.000 0.248 138 L C 1.069 177.946 176.870 0.012 0.000 1.205 138 L CA -0.778 54.075 54.840 0.022 0.000 0.817 138 L CB 0.668 42.739 42.059 0.019 0.000 1.162 138 L HN 0.369 nan 8.230 nan 0.000 0.486 139 V N 0.385 120.302 119.914 0.005 0.000 2.392 139 V HA -0.232 3.870 4.120 -0.029 0.000 0.249 139 V C 2.567 178.661 176.094 -0.001 0.000 1.059 139 V CA 2.475 64.774 62.300 -0.001 0.000 1.051 139 V CB -1.206 30.614 31.823 -0.004 0.000 0.658 139 V HN 1.053 nan 8.190 nan 0.000 0.455 140 T N 0.554 115.109 114.554 0.002 0.000 2.708 140 T HA -0.121 4.211 4.350 -0.029 0.000 0.266 140 T C 1.950 176.651 174.700 0.002 0.000 1.037 140 T CA 1.646 63.746 62.100 0.000 0.000 1.146 140 T CB -0.670 68.199 68.868 0.001 0.000 0.865 140 T HN 0.627 nan 8.240 nan 0.000 0.435 141 G N 1.371 110.176 108.800 0.008 0.000 2.422 141 G HA2 -0.195 3.748 3.960 -0.029 0.000 0.218 141 G HA3 -0.195 3.748 3.960 -0.029 0.000 0.218 141 G C 1.731 176.637 174.900 0.010 0.000 1.146 141 G CA 0.244 45.352 45.100 0.012 0.000 0.769 141 G HN 0.408 nan 8.290 nan 0.000 0.547 142 R N -0.229 120.275 120.500 0.007 0.000 2.092 142 R HA 0.105 4.428 4.340 -0.029 0.000 0.231 142 R C 2.522 178.820 176.300 -0.003 0.000 1.119 142 R CA 0.827 56.928 56.100 0.001 0.000 0.970 142 R CB -0.341 29.956 30.300 -0.005 0.000 0.864 142 R HN 0.384 nan 8.270 nan 0.000 0.440 143 I N 0.624 121.191 120.570 -0.005 0.000 2.286 143 I HA -0.215 3.937 4.170 -0.029 0.000 0.245 143 I C 2.640 178.751 176.117 -0.010 0.000 1.104 143 I CA 1.009 62.304 61.300 -0.009 0.000 1.397 143 I CB -0.427 37.566 38.000 -0.012 0.000 1.072 143 I HN 0.147 nan 8.210 nan 0.000 0.417 144 A N 0.263 123.078 122.820 -0.008 0.000 1.865 144 A HA -0.323 3.980 4.320 -0.029 0.000 0.217 144 A C 2.320 179.901 177.584 -0.005 0.000 1.191 144 A CA 2.130 54.161 52.037 -0.010 0.000 0.623 144 A CB -0.864 18.133 19.000 -0.004 0.000 0.826 144 A HN 0.521 nan 8.150 nan 0.000 0.444 145 Q N -1.023 118.778 119.800 0.002 0.000 2.124 145 Q HA -0.160 4.163 4.340 -0.029 0.000 0.202 145 Q C 1.985 177.988 176.000 0.005 0.000 0.977 145 Q CA 1.996 57.803 55.803 0.006 0.000 0.850 145 Q CB -0.272 28.473 28.738 0.011 0.000 0.901 145 Q HN 0.620 nan 8.270 nan 0.000 0.429 146 T N 1.406 115.961 114.554 0.002 0.000 2.777 146 T HA -0.087 4.246 4.350 -0.029 0.000 0.266 146 T C 1.810 176.515 174.700 0.008 0.000 1.040 146 T CA 1.074 63.178 62.100 0.006 0.000 1.141 146 T CB -0.127 68.742 68.868 0.003 0.000 0.868 146 T HN 0.251 nan 8.240 nan 0.000 0.444 147 L N 0.317 121.537 121.223 -0.004 0.000 2.093 147 L HA -0.027 4.295 4.340 -0.029 0.000 0.208 147 L C 2.441 179.305 176.870 -0.010 0.000 1.085 147 L CA 1.032 55.864 54.840 -0.014 0.000 0.755 147 L CB -0.589 41.450 42.059 -0.034 0.000 0.904 147 L HN 0.252 nan 8.230 nan 0.000 0.435 148 L N -0.356 120.864 121.223 -0.005 0.000 2.017 148 L HA -0.204 4.119 4.340 -0.029 0.000 0.208 148 L C 2.347 179.223 176.870 0.010 0.000 1.073 148 L CA 1.077 55.919 54.840 0.002 0.000 0.745 148 L CB -0.589 41.473 42.059 0.006 0.000 0.894 148 L HN 0.323 nan 8.230 nan 0.000 0.432 149 N N -0.203 118.506 118.700 0.015 0.000 2.223 149 N HA -0.130 4.593 4.740 -0.029 0.000 0.185 149 N C 1.678 177.205 175.510 0.028 0.000 1.016 149 N CA 1.097 54.160 53.050 0.023 0.000 0.863 149 N CB -0.230 38.272 38.487 0.026 0.000 0.983 149 N HN 0.125 nan 8.380 nan 0.000 0.429 150 L N 0.644 121.883 121.223 0.027 0.000 2.156 150 L HA 0.089 4.412 4.340 -0.029 0.000 0.208 150 L C 2.151 179.030 176.870 0.014 0.000 1.095 150 L CA 0.813 55.670 54.840 0.028 0.000 0.770 150 L CB -1.029 41.047 42.059 0.030 0.000 0.914 150 L HN 0.066 nan 8.230 nan 0.000 0.439 151 A N 0.210 123.035 122.820 0.009 0.000 2.066 151 A HA -0.147 4.155 4.320 -0.029 0.000 0.218 151 A C 2.037 179.630 177.584 0.015 0.000 1.157 151 A CA 1.220 53.262 52.037 0.007 0.000 0.670 151 A CB -0.435 18.567 19.000 0.002 0.000 0.804 151 A HN 0.560 nan 8.150 nan 0.000 0.453 152 K N -0.406 120.004 120.400 0.017 0.000 2.374 152 K HA 0.210 4.512 4.320 -0.029 0.000 0.196 152 K C 0.403 177.014 176.600 0.019 0.000 1.023 152 K CA -0.242 56.056 56.287 0.019 0.000 1.103 152 K CB 0.120 32.632 32.500 0.020 0.000 0.848 152 K HN 0.467 nan 8.250 nan 0.000 0.528 153 Q N 1.629 121.439 119.800 0.017 0.000 2.368 153 Q HA 0.100 4.422 4.340 -0.029 0.000 0.237 153 Q C -1.507 174.498 176.000 0.009 0.000 0.987 153 Q CA -1.900 53.912 55.803 0.015 0.000 0.896 153 Q CB 0.772 29.519 28.738 0.014 0.000 1.241 153 Q HN 0.003 nan 8.270 nan 0.000 0.485 154 P HA -0.176 nan 4.420 nan 0.000 0.216 154 P C 0.301 177.600 177.300 -0.002 0.000 1.150 154 P CA 1.993 65.095 63.100 0.003 0.000 0.837 154 P CB -0.123 31.576 31.700 -0.000 0.000 0.786 155 D N -0.527 119.867 120.400 -0.011 0.000 2.319 155 D HA 0.394 5.016 4.640 -0.029 0.000 0.230 155 D C 1.026 177.321 176.300 -0.009 0.000 1.094 155 D CA 0.199 54.190 54.000 -0.016 0.000 0.856 155 D CB -0.327 40.452 40.800 -0.036 0.000 0.915 155 D HN 0.380 nan 8.370 nan 0.000 0.517 156 A N -1.017 121.803 122.820 -0.000 0.000 2.386 156 A HA 0.714 5.017 4.320 -0.029 0.000 0.248 156 A C 0.637 178.230 177.584 0.016 0.000 1.082 156 A CA 0.504 52.545 52.037 0.007 0.000 0.789 156 A CB 0.182 19.190 19.000 0.013 0.000 1.025 156 A HN 1.291 nan 8.150 nan 0.000 0.490 157 M N 0.982 120.597 119.600 0.025 0.000 2.268 157 M HA 0.711 5.173 4.480 -0.029 0.000 0.344 157 M C 0.545 176.882 176.300 0.062 0.000 1.106 157 M CA -0.009 55.315 55.300 0.039 0.000 1.010 157 M CB -0.351 32.275 32.600 0.043 0.000 1.649 157 M HN 1.761 nan 8.290 nan 0.000 0.443 158 T N 1.074 115.661 114.554 0.055 0.000 2.940 158 T HA 0.470 4.803 4.350 -0.029 0.000 0.309 158 T C -0.190 174.576 174.700 0.109 0.000 1.056 158 T CA 0.686 62.827 62.100 0.068 0.000 1.137 158 T CB -0.282 68.607 68.868 0.036 0.000 0.976 158 T HN 1.293 nan 8.240 nan 0.000 0.547 159 H N 2.138 121.218 119.070 0.017 0.000 2.895 159 H HA 0.482 5.020 4.556 -0.030 0.000 0.373 159 H C -1.854 173.485 175.328 0.018 0.000 1.174 159 H CA -1.483 54.576 56.048 0.018 0.000 1.144 159 H CB 2.054 31.836 29.762 0.033 0.000 1.793 159 H HN 0.333 nan 8.280 nan 0.000 0.551 160 P HA -0.155 nan 4.420 nan 0.000 0.216 160 P C 0.185 177.526 177.300 0.068 0.000 1.154 160 P CA 1.465 64.482 63.100 -0.138 0.000 0.865 160 P CB 0.323 31.869 31.700 -0.256 0.000 0.789 161 D N -2.261 118.352 120.400 0.356 0.000 2.349 161 D HA 0.231 4.854 4.640 -0.029 0.000 0.214 161 D C 1.405 177.855 176.300 0.251 0.000 1.063 161 D CA 0.877 55.019 54.000 0.236 0.000 0.847 161 D CB 0.833 41.750 40.800 0.195 0.000 0.933 161 D HN 0.241 nan 8.370 nan 0.000 0.513 162 G N -0.098 108.858 108.800 0.260 0.000 2.520 162 G HA2 0.381 4.323 3.960 -0.029 0.000 0.067 162 G HA3 0.381 4.323 3.960 -0.029 0.000 0.067 162 G C -1.207 173.779 174.900 0.144 0.000 0.977 162 G CA 0.053 45.259 45.100 0.177 0.000 1.152 162 G HN 0.234 nan 8.290 nan 0.000 0.479 163 M N 0.572 120.226 119.600 0.090 0.000 2.259 163 M HA 0.888 5.351 4.480 -0.029 0.000 0.304 163 M C -0.452 175.854 176.300 0.010 0.000 1.019 163 M CA -0.522 54.815 55.300 0.060 0.000 0.922 163 M CB 1.138 33.761 32.600 0.038 0.000 1.600 163 M HN 0.926 nan 8.290 nan 0.000 0.433 164 Q N 3.354 123.169 119.800 0.024 0.000 2.257 164 Q HA 0.828 5.151 4.340 -0.029 0.000 0.255 164 Q C -0.795 175.200 176.000 -0.008 0.000 0.920 164 Q CA -0.522 55.269 55.803 -0.021 0.000 0.927 164 Q CB 0.942 29.695 28.738 0.024 0.000 1.229 164 Q HN 0.963 nan 8.270 nan 0.000 0.433 165 I N -1.061 119.494 120.570 -0.026 0.000 2.957 165 I HA 0.831 4.983 4.170 -0.029 0.000 0.310 165 I C -1.099 175.010 176.117 -0.013 0.000 1.063 165 I CA -1.103 60.187 61.300 -0.016 0.000 1.033 165 I CB 1.994 39.983 38.000 -0.019 0.000 1.230 165 I HN 0.488 nan 8.210 nan 0.000 0.447 166 K N 4.514 124.907 120.400 -0.012 0.000 2.535 166 K HA 0.831 5.133 4.320 -0.029 0.000 0.253 166 K C -1.425 175.167 176.600 -0.013 0.000 0.953 166 K CA -0.452 55.830 56.287 -0.009 0.000 0.863 166 K CB 1.406 33.901 32.500 -0.009 0.000 1.111 166 K HN 0.825 nan 8.250 nan 0.000 0.431 167 I N 1.410 121.976 120.570 -0.006 0.000 2.743 167 I HA 0.448 4.601 4.170 -0.029 0.000 0.292 167 I C 0.078 176.195 176.117 0.001 0.000 1.343 167 I CA -0.442 60.859 61.300 0.001 0.000 1.038 167 I CB 2.498 40.507 38.000 0.014 0.000 1.311 167 I HN 0.779 nan 8.210 nan 0.000 0.426 168 T N 2.683 117.240 114.554 0.004 0.000 2.874 168 T HA 0.426 4.758 4.350 -0.029 0.000 0.281 168 T C 1.085 175.785 174.700 0.000 0.000 0.994 168 T CA -0.437 61.663 62.100 -0.000 0.000 1.015 168 T CB 1.429 70.296 68.868 -0.002 0.000 1.028 168 T HN 0.740 nan 8.240 nan 0.000 0.523 169 R N 0.155 120.652 120.500 -0.006 0.000 2.120 169 R HA -0.127 4.196 4.340 -0.029 0.000 0.234 169 R C 2.608 178.904 176.300 -0.006 0.000 1.123 169 R CA 1.560 57.656 56.100 -0.008 0.000 0.975 169 R CB -0.330 29.963 30.300 -0.011 0.000 0.866 169 R HN 0.793 nan 8.270 nan 0.000 0.446 170 Q N 1.004 120.800 119.800 -0.006 0.000 2.050 170 Q HA -0.178 4.144 4.340 -0.029 0.000 0.202 170 Q C 1.912 177.910 176.000 -0.002 0.000 0.980 170 Q CA 1.962 57.760 55.803 -0.008 0.000 0.840 170 Q CB 0.226 28.958 28.738 -0.011 0.000 0.898 170 Q HN 0.235 nan 8.270 nan 0.000 0.424 171 E N 0.364 120.571 120.200 0.011 0.000 2.077 171 E HA -0.185 4.148 4.350 -0.029 0.000 0.193 171 E C 1.960 178.575 176.600 0.026 0.000 0.989 171 E CA 1.311 57.731 56.400 0.033 0.000 0.800 171 E CB -0.513 29.226 29.700 0.064 0.000 0.746 171 E HN 0.556 nan 8.360 nan 0.000 0.452 172 I N 0.810 121.389 120.570 0.016 0.000 2.226 172 I HA -0.151 4.002 4.170 -0.029 0.000 0.245 172 I C 2.866 178.979 176.117 -0.007 0.000 1.100 172 I CA 1.482 62.786 61.300 0.007 0.000 1.374 172 I CB -0.742 37.258 38.000 0.000 0.000 1.057 172 I HN 0.349 nan 8.210 nan 0.000 0.413 173 G N -0.033 108.761 108.800 -0.010 0.000 2.422 173 G HA2 -0.240 3.702 3.960 -0.029 0.000 0.218 173 G HA3 -0.240 3.702 3.960 -0.029 0.000 0.218 173 G C 1.578 176.463 174.900 -0.024 0.000 1.146 173 G CA 0.417 45.507 45.100 -0.017 0.000 0.769 173 G HN 0.432 nan 8.290 nan 0.000 0.547 174 Q N -0.502 119.283 119.800 -0.025 0.000 2.230 174 Q HA 0.135 4.458 4.340 -0.029 0.000 0.202 174 Q C 2.478 178.446 176.000 -0.054 0.000 0.963 174 Q CA 0.467 56.248 55.803 -0.037 0.000 0.866 174 Q CB -0.006 28.712 28.738 -0.034 0.000 0.931 174 Q HN 0.536 nan 8.270 nan 0.000 0.452 175 I N 0.022 120.561 120.570 -0.052 0.000 2.277 175 I HA -0.162 3.990 4.170 -0.029 0.000 0.243 175 I C 2.170 178.254 176.117 -0.055 0.000 1.094 175 I CA 0.860 62.116 61.300 -0.073 0.000 1.393 175 I CB -0.035 37.929 38.000 -0.061 0.000 1.078 175 I HN 0.098 nan 8.210 nan 0.000 0.417 176 V N -1.530 118.363 119.914 -0.037 0.000 3.506 176 V HA 0.435 4.537 4.120 -0.029 0.000 0.263 176 V C 1.129 177.205 176.094 -0.030 0.000 1.203 176 V CA 0.437 62.718 62.300 -0.031 0.000 1.133 176 V CB -0.407 31.404 31.823 -0.021 0.000 0.802 176 V HN 0.543 nan 8.190 nan 0.000 0.459 177 G N 0.573 109.354 108.800 -0.031 0.000 2.414 177 G HA2 -0.129 3.814 3.960 -0.029 0.000 0.256 177 G HA3 -0.129 3.814 3.960 -0.029 0.000 0.256 177 G C -0.101 174.785 174.900 -0.022 0.000 1.128 177 G CA 0.222 45.306 45.100 -0.028 0.000 0.944 177 G HN 1.932 nan 8.290 nan 0.000 0.500 178 C N -1.364 117.924 119.300 -0.021 0.000 3.321 178 C HA 0.944 5.387 4.460 -0.029 0.000 0.329 178 C C 0.833 175.812 174.990 -0.018 0.000 1.394 178 C CA -0.071 58.937 59.018 -0.018 0.000 1.291 178 C CB 1.355 29.087 27.740 -0.015 0.000 1.606 178 C HN 1.982 nan 8.230 nan 0.000 0.463 179 S N 0.704 116.394 115.700 -0.016 0.000 2.584 179 S HA 0.260 4.712 4.470 -0.029 0.000 0.270 179 S C 1.196 175.787 174.600 -0.015 0.000 1.346 179 S CA 0.246 58.437 58.200 -0.016 0.000 1.018 179 S CB 0.506 63.697 63.200 -0.014 0.000 0.899 179 S HN 1.228 nan 8.310 nan 0.000 0.542 180 R N 0.719 121.210 120.500 -0.015 0.000 2.152 180 R HA -0.089 4.233 4.340 -0.029 0.000 0.232 180 R C 1.214 177.506 176.300 -0.013 0.000 1.117 180 R CA 1.595 57.686 56.100 -0.014 0.000 0.981 180 R CB -0.572 29.719 30.300 -0.015 0.000 0.870 180 R HN 0.667 nan 8.270 nan 0.000 0.451 181 E N 0.847 121.039 120.200 -0.013 0.000 2.072 181 E HA -0.082 4.250 4.350 -0.029 0.000 0.191 181 E C 1.955 178.549 176.600 -0.010 0.000 0.985 181 E CA 1.978 58.371 56.400 -0.011 0.000 0.801 181 E CB -0.337 29.356 29.700 -0.010 0.000 0.750 181 E HN 0.295 nan 8.360 nan 0.000 0.452 182 T N 0.301 114.849 114.554 -0.011 0.000 2.746 182 T HA -0.112 4.221 4.350 -0.029 0.000 0.267 182 T C 1.965 176.659 174.700 -0.010 0.000 1.039 182 T CA 1.116 63.210 62.100 -0.010 0.000 1.142 182 T CB -0.251 68.612 68.868 -0.010 0.000 0.866 182 T HN -0.040 nan 8.240 nan 0.000 0.444 183 V N 1.483 121.390 119.914 -0.012 0.000 2.287 183 V HA -0.159 3.943 4.120 -0.029 0.000 0.248 183 V C 2.877 178.963 176.094 -0.013 0.000 1.053 183 V CA 2.059 64.351 62.300 -0.013 0.000 1.027 183 V CB -1.437 30.378 31.823 -0.013 0.000 0.646 183 V HN 0.587 nan 8.190 nan 0.000 0.447 184 G N 0.150 108.942 108.800 -0.013 0.000 2.469 184 G HA2 -0.255 3.687 3.960 -0.029 0.000 0.219 184 G HA3 -0.255 3.687 3.960 -0.029 0.000 0.219 184 G C 1.694 176.588 174.900 -0.011 0.000 1.150 184 G CA 0.708 45.800 45.100 -0.013 0.000 0.763 184 G HN 0.378 nan 8.290 nan 0.000 0.561 185 R N 0.099 120.593 120.500 -0.010 0.000 2.073 185 R HA 0.094 4.417 4.340 -0.029 0.000 0.229 185 R C 2.491 178.786 176.300 -0.009 0.000 1.120 185 R CA 0.482 56.577 56.100 -0.008 0.000 0.967 185 R CB -0.756 29.540 30.300 -0.006 0.000 0.862 185 R HN 0.337 nan 8.270 nan 0.000 0.436 186 I N 1.214 121.778 120.570 -0.010 0.000 2.315 186 I HA -0.173 3.979 4.170 -0.029 0.000 0.248 186 I C 2.391 178.499 176.117 -0.016 0.000 1.117 186 I CA 0.990 62.284 61.300 -0.011 0.000 1.404 186 I CB -0.857 37.137 38.000 -0.011 0.000 1.071 186 I HN 0.080 nan 8.210 nan 0.000 0.419 187 L N 0.474 121.686 121.223 -0.019 0.000 2.093 187 L HA -0.216 4.107 4.340 -0.029 0.000 0.208 187 L C 2.812 179.667 176.870 -0.025 0.000 1.085 187 L CA 1.228 56.052 54.840 -0.027 0.000 0.755 187 L CB -0.659 41.384 42.059 -0.028 0.000 0.904 187 L HN 0.172 nan 8.230 nan 0.000 0.435 188 K N 0.184 120.575 120.400 -0.016 0.000 2.057 188 K HA -0.156 4.146 4.320 -0.029 0.000 0.206 188 K C 1.979 178.575 176.600 -0.007 0.000 1.050 188 K CA 1.294 57.575 56.287 -0.010 0.000 0.935 188 K CB -0.295 32.201 32.500 -0.005 0.000 0.715 188 K HN 0.288 nan 8.250 nan 0.000 0.439 189 M N 0.073 119.669 119.600 -0.007 0.000 2.117 189 M HA -0.025 4.437 4.480 -0.029 0.000 0.262 189 M C 2.139 178.435 176.300 -0.006 0.000 1.065 189 M CA 1.827 57.125 55.300 -0.004 0.000 1.114 189 M CB -0.223 32.375 32.600 -0.004 0.000 1.361 189 M HN 0.240 nan 8.290 nan 0.000 0.408 190 L N -0.174 121.039 121.223 -0.017 0.000 2.083 190 L HA -0.221 4.101 4.340 -0.029 0.000 0.209 190 L C 2.414 179.266 176.870 -0.030 0.000 1.083 190 L CA 1.596 56.420 54.840 -0.027 0.000 0.752 190 L CB -0.962 41.069 42.059 -0.046 0.000 0.899 190 L HN 0.435 nan 8.230 nan 0.000 0.433 191 E N -0.284 119.898 120.200 -0.030 0.000 2.106 191 E HA -0.229 4.104 4.350 -0.029 0.000 0.192 191 E C 1.333 177.947 176.600 0.023 0.000 0.984 191 E CA 1.273 57.665 56.400 -0.014 0.000 0.806 191 E CB -0.337 29.355 29.700 -0.013 0.000 0.750 191 E HN 0.383 nan 8.360 nan 0.000 0.458 192 D N 1.495 121.905 120.400 0.016 0.000 2.149 192 D HA -0.155 4.467 4.640 -0.029 0.000 0.198 192 D C 1.625 177.944 176.300 0.032 0.000 0.990 192 D CA 1.185 55.199 54.000 0.024 0.000 0.839 192 D CB -0.163 40.646 40.800 0.015 0.000 0.948 192 D HN 0.381 nan 8.370 nan 0.000 0.460 193 Q N 0.135 119.952 119.800 0.029 0.000 2.415 193 Q HA 0.048 4.370 4.340 -0.029 0.000 0.206 193 Q C -0.050 175.988 176.000 0.064 0.000 0.946 193 Q CA -0.203 55.621 55.803 0.036 0.000 0.951 193 Q CB -0.069 28.684 28.738 0.024 0.000 1.026 193 Q HN 0.260 nan 8.270 nan 0.000 0.510 194 N N 0.422 119.176 118.700 0.091 0.000 2.740 194 N HA -0.205 4.517 4.740 -0.029 0.000 0.248 194 N C -0.014 175.651 175.510 0.258 0.000 1.062 194 N CA -0.007 53.155 53.050 0.186 0.000 0.704 194 N CB -0.696 37.874 38.487 0.139 0.000 0.968 194 N HN 0.365 nan 8.380 nan 0.000 0.547 195 L N -0.122 121.162 121.223 0.101 0.000 2.537 195 L HA 0.379 4.701 4.340 -0.029 0.000 0.224 195 L C 1.203 177.872 176.870 -0.335 0.000 1.065 195 L CA 0.534 55.389 54.840 0.025 0.000 0.860 195 L CB 0.197 42.249 42.059 -0.011 0.000 1.086 195 L HN 0.355 nan 8.230 nan 0.000 0.482 196 I N -5.414 114.851 120.570 -0.508 0.000 3.279 196 I HA 0.595 4.747 4.170 -0.029 0.000 0.315 196 I C -0.919 174.832 176.117 -0.610 0.000 1.225 196 I CA -0.630 60.175 61.300 -0.825 0.000 0.947 196 I CB 2.360 40.127 38.000 -0.388 0.000 1.293 196 I HN -0.285 nan 8.210 nan 0.000 0.468 197 S N 1.486 116.898 115.700 -0.479 0.000 2.542 197 S HA 0.883 5.335 4.470 -0.029 0.000 0.293 197 S C -0.896 173.643 174.600 -0.101 0.000 1.089 197 S CA -0.280 57.834 58.200 -0.143 0.000 0.961 197 S CB 1.771 64.982 63.200 0.017 0.000 1.062 197 S HN 1.085 nan 8.310 nan 0.000 0.483 198 A N 2.836 125.643 122.820 -0.023 0.000 2.291 198 A HA 0.599 4.902 4.320 -0.029 0.000 0.311 198 A C -0.162 177.474 177.584 0.086 0.000 1.224 198 A CA -0.390 51.651 52.037 0.007 0.000 0.821 198 A CB 0.586 19.579 19.000 -0.011 0.000 1.172 198 A HN 1.038 nan 8.150 nan 0.000 0.494 199 H N 2.424 121.479 119.070 -0.026 0.000 2.337 199 H HA 0.359 4.897 4.556 -0.029 0.000 0.311 199 H C 1.480 176.804 175.328 -0.006 0.000 1.054 199 H CA 2.388 58.432 56.048 -0.007 0.000 1.385 199 H CB 0.555 30.318 29.762 0.002 0.000 1.437 199 H HN 0.740 nan 8.280 nan 0.000 0.553 200 G N -1.119 107.683 108.800 0.003 0.000 2.916 200 G HA2 0.004 3.947 3.960 -0.029 0.000 0.144 200 G HA3 0.004 3.947 3.960 -0.029 0.000 0.144 200 G C 0.551 175.442 174.900 -0.015 0.000 1.484 200 G CA 0.132 45.197 45.100 -0.059 0.000 0.984 200 G HN 0.181 nan 8.290 nan 0.000 0.720 201 K N 0.709 121.109 120.400 0.000 0.000 2.358 201 K HA 0.291 4.593 4.320 -0.029 0.000 0.197 201 K C -0.308 176.300 176.600 0.014 0.000 1.025 201 K CA 0.207 56.496 56.287 0.003 0.000 1.104 201 K CB 0.382 32.882 32.500 0.000 0.000 0.855 201 K HN 0.266 nan 8.250 nan 0.000 0.531 202 T N 1.274 115.851 114.554 0.038 0.000 2.824 202 T HA 0.464 4.796 4.350 -0.029 0.000 0.280 202 T C -0.457 174.251 174.700 0.013 0.000 0.995 202 T CA -0.413 61.710 62.100 0.038 0.000 1.009 202 T CB 1.243 70.160 68.868 0.081 0.000 0.955 202 T HN 0.056 nan 8.240 nan 0.000 0.452 203 I N 3.363 123.914 120.570 -0.031 0.000 2.466 203 I HA 0.393 4.546 4.170 -0.029 0.000 0.289 203 I C -0.199 175.836 176.117 -0.136 0.000 1.026 203 I CA -1.324 59.929 61.300 -0.079 0.000 1.078 203 I CB 2.061 40.017 38.000 -0.073 0.000 1.249 203 I HN 0.354 nan 8.210 nan 0.000 0.429 204 V N 4.873 124.655 119.914 -0.221 0.000 2.364 204 V HA 0.466 4.568 4.120 -0.029 0.000 0.272 204 V C -0.166 175.720 176.094 -0.347 0.000 1.036 204 V CA -0.542 61.579 62.300 -0.298 0.000 0.880 204 V CB 1.210 32.764 31.823 -0.448 0.000 0.991 204 V HN 0.415 nan 8.190 nan 0.000 0.460 205 V N 7.074 126.865 119.914 -0.205 0.000 2.334 205 V HA 0.350 4.453 4.120 -0.029 0.000 0.267 205 V C 0.080 176.150 176.094 -0.040 0.000 1.040 205 V CA -0.450 61.740 62.300 -0.183 0.000 0.866 205 V CB -0.276 31.496 31.823 -0.085 0.000 1.019 205 V HN 0.807 nan 8.190 nan 0.000 0.468 206 Y N 0.000 120.285 120.300 -0.025 0.000 2.660 206 Y HA 0.000 4.532 4.550 -0.029 0.000 0.201 206 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 206 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 206 Y HN 0.000 nan 8.280 nan 0.000 0.758