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 1jsz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVSLDKPF MYFEEIDNEL DYEPESANEV AKKLPYQGQL KLLLGELFFL DATA SEQUENCE SKLQRHGILD GATVVYIGSA PGTHIRYLRD HFYNLGVIIK WMLIDGRHHD DATA SEQUENCE PILNGLRDVT LVTRFVDEEY LRSIKKQLHP SKIILISDVR SXXXXXXPST DATA SEQUENCE ADLLSNYALQ NVMISILNPV ASSLKWRCPF PDQWIKDFYI PHGNKMLQPF DATA SEQUENCE APSYSAEMRL LSIYTGENMR LTRVTKSDAV NYEKKMYYLN KIVRNKVVVN DATA SEQUENCE FDYPNQEYDY FHMYFMLRTV YCNKTFPTTK AKVLFLQQSI FRFLNIP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 D N 2.529 122.925 120.400 -0.005 0.000 2.741 2 D HA 0.375 5.009 4.640 -0.009 0.000 0.233 2 D C -0.439 175.851 176.300 -0.017 0.000 1.160 2 D CA 0.115 54.107 54.000 -0.013 0.000 1.003 2 D CB 0.110 40.898 40.800 -0.019 0.000 1.064 2 D HN 0.407 nan 8.370 nan 0.000 0.503 3 V N -0.177 119.727 119.914 -0.017 0.000 2.607 3 V HA 0.740 4.855 4.120 -0.009 0.000 0.289 3 V C 0.068 176.142 176.094 -0.032 0.000 1.053 3 V CA -0.400 61.886 62.300 -0.023 0.000 0.996 3 V CB 1.699 33.510 31.823 -0.020 0.000 0.995 3 V HN 0.012 nan 8.190 nan 0.000 0.476 4 V N 2.856 122.742 119.914 -0.047 0.000 3.242 4 V HA 0.641 4.755 4.120 -0.009 0.000 0.298 4 V C -0.419 175.624 176.094 -0.086 0.000 1.352 4 V CA -0.187 62.079 62.300 -0.057 0.000 1.052 4 V CB 2.904 34.692 31.823 -0.058 0.000 1.101 4 V HN 1.152 nan 8.190 nan 0.000 0.446 5 S N 3.155 118.808 115.700 -0.079 0.000 2.498 5 S HA 0.810 5.274 4.470 -0.009 0.000 0.317 5 S C -1.103 173.435 174.600 -0.102 0.000 1.090 5 S CA -0.306 57.836 58.200 -0.097 0.000 1.089 5 S CB 1.164 64.331 63.200 -0.055 0.000 0.997 5 S HN 0.476 nan 8.310 nan 0.000 0.470 6 L N 2.928 124.051 121.223 -0.167 0.000 2.381 6 L HA 0.502 4.836 4.340 -0.009 0.000 0.268 6 L C 0.602 177.465 176.870 -0.013 0.000 0.997 6 L CA -0.301 54.475 54.840 -0.107 0.000 0.818 6 L CB 1.835 43.821 42.059 -0.121 0.000 1.310 6 L HN 0.473 nan 8.230 nan 0.000 0.416 7 D N 1.088 121.512 120.400 0.039 0.000 2.120 7 D HA 0.003 4.637 4.640 -0.009 0.000 0.202 7 D C -0.055 176.332 176.300 0.144 0.000 0.972 7 D CA 1.386 55.444 54.000 0.097 0.000 0.837 7 D CB 0.308 41.143 40.800 0.058 0.000 0.989 7 D HN 0.424 nan 8.370 nan 0.000 0.469 8 K N -0.854 119.509 120.400 -0.062 0.000 2.555 8 K HA 0.506 4.820 4.320 -0.009 0.000 0.279 8 K C -2.855 173.340 176.600 -0.675 0.000 0.986 8 K CA -1.730 54.183 56.287 -0.624 0.000 0.880 8 K CB 0.758 32.950 32.500 -0.515 0.000 1.474 8 K HN -0.222 nan 8.250 nan 0.000 0.433 9 P HA 0.371 nan 4.420 nan 0.000 0.280 9 P C -0.877 176.060 177.300 -0.605 0.000 1.272 9 P CA -0.546 62.005 63.100 -0.915 0.000 0.819 9 P CB 0.384 31.278 31.700 -1.343 0.000 1.122 10 F N 0.987 120.746 119.950 -0.318 0.000 2.471 10 F HA 0.138 4.659 4.527 -0.009 0.000 0.365 10 F C 1.898 177.451 175.800 -0.412 0.000 1.095 10 F CA -0.073 57.774 58.000 -0.255 0.000 1.174 10 F CB -0.119 38.792 39.000 -0.149 0.000 1.105 10 F HN 0.077 nan 8.300 nan 0.000 0.535 11 M N 2.526 122.046 119.600 -0.133 0.000 2.394 11 M HA 0.044 4.519 4.480 -0.009 0.000 0.266 11 M C -0.234 175.768 176.300 -0.497 0.000 1.098 11 M CA 0.984 56.079 55.300 -0.342 0.000 1.149 11 M CB -0.354 32.029 32.600 -0.362 0.000 1.369 11 M HN 0.387 nan 8.290 nan 0.000 0.450 12 Y N -2.137 118.239 120.300 0.128 0.000 2.570 12 Y HA 0.216 4.759 4.550 -0.010 0.000 0.345 12 Y C 0.908 176.887 175.900 0.131 0.000 1.014 12 Y CA -1.079 57.120 58.100 0.165 0.000 1.063 12 Y CB 0.897 39.453 38.460 0.160 0.000 1.272 12 Y HN -0.060 nan 8.280 nan 0.000 0.477 13 F N 1.373 121.468 119.950 0.240 0.000 2.115 13 F HA -0.269 4.254 4.527 -0.007 0.000 0.300 13 F C 1.686 177.512 175.800 0.044 0.000 1.092 13 F CA 2.093 60.179 58.000 0.144 0.000 1.245 13 F CB 0.202 39.341 39.000 0.232 0.000 0.995 13 F HN 0.629 nan 8.300 nan 0.000 0.481 14 E N 0.347 120.574 120.200 0.045 0.000 2.333 14 E HA -0.182 4.162 4.350 -0.009 0.000 0.198 14 E C 1.859 178.345 176.600 -0.190 0.000 1.007 14 E CA 1.352 57.701 56.400 -0.086 0.000 0.845 14 E CB -0.319 29.418 29.700 0.061 0.000 0.766 14 E HN 0.610 nan 8.360 nan 0.000 0.507 15 E N 0.053 120.151 120.200 -0.170 0.000 2.230 15 E HA 0.017 4.361 4.350 -0.009 0.000 0.192 15 E C 0.190 176.412 176.600 -0.630 0.000 0.987 15 E CA -0.068 56.207 56.400 -0.208 0.000 0.841 15 E CB 0.070 29.785 29.700 0.025 0.000 0.783 15 E HN 0.274 nan 8.360 nan 0.000 0.481 16 I N 3.861 123.898 120.570 -0.889 0.000 2.845 16 I HA -0.120 4.044 4.170 -0.009 0.000 0.290 16 I C 0.437 176.135 176.117 -0.698 0.000 1.202 16 I CA 0.165 60.761 61.300 -1.174 0.000 1.406 16 I CB 0.079 37.623 38.000 -0.760 0.000 1.383 16 I HN 0.100 nan 8.210 nan 0.000 0.549 17 D N 4.647 124.705 120.400 -0.570 0.000 2.395 17 D HA 0.115 4.750 4.640 -0.009 0.000 0.226 17 D C 0.073 176.186 176.300 -0.312 0.000 1.146 17 D CA -0.098 53.733 54.000 -0.280 0.000 0.830 17 D CB 0.078 40.823 40.800 -0.092 0.000 0.958 17 D HN 0.405 nan 8.370 nan 0.000 0.501 18 N N 0.043 118.456 118.700 -0.478 0.000 3.116 18 N HA 0.206 4.940 4.740 -0.009 0.000 0.244 18 N C -1.717 173.420 175.510 -0.622 0.000 1.485 18 N CA -0.404 52.199 53.050 -0.745 0.000 0.884 18 N CB 2.059 39.721 38.487 -1.375 0.000 1.415 18 N HN 0.257 nan 8.380 nan 0.000 0.524 19 E N 0.336 120.267 120.200 -0.448 0.000 2.433 19 E HA 0.621 4.965 4.350 -0.009 0.000 0.278 19 E C -1.381 175.234 176.600 0.025 0.000 0.976 19 E CA -0.766 55.582 56.400 -0.087 0.000 0.793 19 E CB 2.316 32.002 29.700 -0.023 0.000 1.311 19 E HN 0.372 nan 8.360 nan 0.000 0.460 20 L N 0.868 122.218 121.223 0.212 0.000 2.466 20 L HA 0.346 4.681 4.340 -0.009 0.000 0.258 20 L C -1.402 175.662 176.870 0.323 0.000 0.973 20 L CA -1.143 53.865 54.840 0.281 0.000 0.826 20 L CB 2.428 44.729 42.059 0.403 0.000 1.372 20 L HN 0.604 nan 8.230 nan 0.000 0.409 21 D N 1.761 122.285 120.400 0.206 0.000 2.417 21 D HA 0.051 4.685 4.640 -0.009 0.000 0.250 21 D C -0.476 175.813 176.300 -0.018 0.000 1.166 21 D CA 0.264 54.325 54.000 0.102 0.000 0.881 21 D CB 0.651 41.472 40.800 0.036 0.000 1.164 21 D HN 0.189 nan 8.370 nan 0.000 0.467 22 Y N 1.999 122.125 120.300 -0.289 0.000 2.620 22 Y HA -0.013 4.532 4.550 -0.008 0.000 0.330 22 Y C 0.189 175.671 175.900 -0.698 0.000 1.186 22 Y CA 0.339 57.945 58.100 -0.823 0.000 1.467 22 Y CB 0.424 38.593 38.460 -0.485 0.000 1.262 22 Y HN 0.268 nan 8.280 nan 0.000 0.550 23 E N 9.136 128.284 120.200 -1.754 0.000 2.102 23 E HA 0.158 4.502 4.350 -0.009 0.000 0.263 23 E C -1.847 173.974 176.600 -1.299 0.000 0.894 23 E CA -1.994 53.776 56.400 -1.052 0.000 0.746 23 E CB 1.097 30.504 29.700 -0.489 0.000 1.129 23 E HN 0.554 nan 8.360 nan 0.000 0.416 24 P HA -0.219 nan 4.420 nan 0.000 0.218 24 P C 0.477 177.567 177.300 -0.351 0.000 1.146 24 P CA 1.182 63.948 63.100 -0.556 0.000 0.813 24 P CB 0.456 32.018 31.700 -0.230 0.000 0.778 25 E N 0.493 120.492 120.200 -0.334 0.000 2.265 25 E HA -0.128 4.216 4.350 -0.009 0.000 0.196 25 E C 2.215 178.673 176.600 -0.236 0.000 0.996 25 E CA 1.569 57.838 56.400 -0.219 0.000 0.832 25 E CB -0.987 28.608 29.700 -0.174 0.000 0.756 25 E HN 0.438 nan 8.360 nan 0.000 0.491 26 S N 0.092 115.564 115.700 -0.379 0.000 2.474 26 S HA -0.022 4.443 4.470 -0.009 0.000 0.235 26 S C 2.072 176.459 174.600 -0.356 0.000 0.997 26 S CA 0.668 58.538 58.200 -0.551 0.000 0.949 26 S CB -0.143 62.452 63.200 -1.008 0.000 0.766 26 S HN 0.278 nan 8.310 nan 0.000 0.517 27 A N 2.034 124.750 122.820 -0.174 0.000 2.121 27 A HA 0.065 4.380 4.320 -0.009 0.000 0.218 27 A C 1.839 179.425 177.584 0.003 0.000 1.154 27 A CA 1.197 53.223 52.037 -0.020 0.000 0.679 27 A CB -0.559 18.448 19.000 0.011 0.000 0.795 27 A HN 0.543 nan 8.150 nan 0.000 0.458 28 N N 0.145 118.826 118.700 -0.031 0.000 2.353 28 N HA 0.081 4.815 4.740 -0.009 0.000 0.185 28 N C 0.011 175.534 175.510 0.022 0.000 1.098 28 N CA 0.191 53.239 53.050 -0.004 0.000 0.872 28 N CB 0.154 38.627 38.487 -0.022 0.000 0.970 28 N HN 0.607 nan 8.380 nan 0.000 0.467 29 E N -0.038 120.184 120.200 0.037 0.000 2.349 29 E HA 0.176 4.520 4.350 -0.009 0.000 0.265 29 E C -0.206 176.478 176.600 0.139 0.000 1.064 29 E CA -0.570 55.888 56.400 0.097 0.000 0.886 29 E CB 1.663 31.458 29.700 0.158 0.000 1.036 29 E HN -0.178 nan 8.360 nan 0.000 0.413 30 V N 2.564 122.549 119.914 0.118 0.000 2.539 30 V HA -0.114 4.000 4.120 -0.009 0.000 0.300 30 V C 1.009 177.177 176.094 0.123 0.000 1.019 30 V CA 1.041 63.401 62.300 0.100 0.000 1.160 30 V CB 0.538 32.407 31.823 0.076 0.000 0.901 30 V HN 0.883 nan 8.190 nan 0.000 0.481 31 A N 5.194 128.077 122.820 0.105 0.000 2.081 31 A HA 0.161 4.476 4.320 -0.009 0.000 0.214 31 A C 0.834 178.458 177.584 0.067 0.000 1.158 31 A CA 0.637 52.735 52.037 0.102 0.000 0.724 31 A CB 0.041 19.103 19.000 0.103 0.000 0.826 31 A HN 0.896 nan 8.150 nan 0.000 0.463 32 K N -0.893 119.542 120.400 0.059 0.000 2.535 32 K HA 0.493 4.807 4.320 -0.009 0.000 0.251 32 K C -0.749 175.884 176.600 0.054 0.000 0.942 32 K CA -0.743 55.577 56.287 0.055 0.000 0.798 32 K CB 1.558 34.082 32.500 0.039 0.000 1.267 32 K HN -0.046 nan 8.250 nan 0.000 0.434 33 K N 1.878 122.325 120.400 0.079 0.000 2.354 33 K HA 0.276 4.590 4.320 -0.009 0.000 0.194 33 K C 0.065 176.715 176.600 0.084 0.000 1.045 33 K CA 0.026 56.367 56.287 0.089 0.000 1.026 33 K CB 0.363 32.939 32.500 0.128 0.000 0.866 33 K HN 0.454 nan 8.250 nan 0.000 0.530 34 L N 2.730 123.993 121.223 0.067 0.000 2.346 34 L HA 0.502 4.836 4.340 -0.009 0.000 0.274 34 L C -2.486 174.343 176.870 -0.068 0.000 1.007 34 L CA -2.864 51.990 54.840 0.024 0.000 0.818 34 L CB 2.225 44.294 42.059 0.016 0.000 1.284 34 L HN -0.056 nan 8.230 nan 0.000 0.424 35 P HA 0.063 nan 4.420 nan 0.000 0.271 35 P C -0.865 176.247 177.300 -0.313 0.000 1.216 35 P CA 0.157 63.023 63.100 -0.390 0.000 0.776 35 P CB 0.309 31.708 31.700 -0.502 0.000 0.881 36 Y N -1.257 119.001 120.300 -0.070 0.000 3.825 36 Y HA -0.263 4.281 4.550 -0.010 0.000 0.221 36 Y C 1.919 177.744 175.900 -0.126 0.000 1.195 36 Y CA 0.875 58.923 58.100 -0.086 0.000 1.699 36 Y CB -2.880 35.517 38.460 -0.104 0.000 1.531 36 Y HN 0.417 nan 8.280 nan 0.000 0.640 37 Q N 0.763 120.551 119.800 -0.021 0.000 2.170 37 Q HA -0.130 4.205 4.340 -0.009 0.000 0.203 37 Q C 2.427 178.417 176.000 -0.016 0.000 0.976 37 Q CA 1.564 57.339 55.803 -0.047 0.000 0.858 37 Q CB -0.339 28.405 28.738 0.012 0.000 0.907 37 Q HN 0.751 nan 8.270 nan 0.000 0.433 38 G N 0.098 108.907 108.800 0.014 0.000 2.408 38 G HA2 -0.247 3.707 3.960 -0.009 0.000 0.217 38 G HA3 -0.247 3.707 3.960 -0.009 0.000 0.217 38 G C 1.328 176.219 174.900 -0.016 0.000 1.150 38 G CA 0.372 45.483 45.100 0.019 0.000 0.776 38 G HN 0.260 nan 8.290 nan 0.000 0.542 39 Q N -0.346 119.457 119.800 0.005 0.000 2.119 39 Q HA 0.015 4.349 4.340 -0.009 0.000 0.201 39 Q C 2.559 178.470 176.000 -0.150 0.000 0.972 39 Q CA 0.653 56.439 55.803 -0.029 0.000 0.847 39 Q CB -0.488 28.309 28.738 0.100 0.000 0.903 39 Q HN 0.482 nan 8.270 nan 0.000 0.433 40 L N 1.546 122.681 121.223 -0.147 0.000 2.017 40 L HA -0.153 4.181 4.340 -0.009 0.000 0.208 40 L C 2.370 179.151 176.870 -0.148 0.000 1.073 40 L CA 1.929 56.632 54.840 -0.228 0.000 0.745 40 L CB -0.596 41.219 42.059 -0.407 0.000 0.894 40 L HN 0.069 nan 8.230 nan 0.000 0.432 41 K N -0.414 119.943 120.400 -0.073 0.000 2.020 41 K HA -0.230 4.084 4.320 -0.009 0.000 0.212 41 K C 2.130 178.695 176.600 -0.057 0.000 1.050 41 K CA 2.366 58.651 56.287 -0.003 0.000 0.929 41 K CB -0.425 32.091 32.500 0.026 0.000 0.714 41 K HN 0.439 nan 8.250 nan 0.000 0.443 42 L N 0.755 121.888 121.223 -0.149 0.000 2.017 42 L HA -0.216 4.118 4.340 -0.009 0.000 0.208 42 L C 2.639 179.376 176.870 -0.222 0.000 1.073 42 L CA 0.621 55.322 54.840 -0.231 0.000 0.745 42 L CB -0.489 41.267 42.059 -0.507 0.000 0.894 42 L HN 0.283 nan 8.230 nan 0.000 0.432 43 L N -0.141 120.901 121.223 -0.302 0.000 2.046 43 L HA -0.206 4.128 4.340 -0.009 0.000 0.208 43 L C 2.316 179.224 176.870 0.064 0.000 1.077 43 L CA 1.737 56.575 54.840 -0.004 0.000 0.747 43 L CB -0.480 41.556 42.059 -0.039 0.000 0.896 43 L HN 0.105 nan 8.230 nan 0.000 0.432 44 L N -1.015 120.212 121.223 0.008 0.000 2.017 44 L HA -0.115 4.220 4.340 -0.009 0.000 0.208 44 L C 2.524 179.464 176.870 0.117 0.000 1.073 44 L CA 1.323 56.189 54.840 0.042 0.000 0.745 44 L CB -1.433 40.627 42.059 0.001 0.000 0.894 44 L HN 0.437 nan 8.230 nan 0.000 0.432 45 G N -0.414 108.446 108.800 0.100 0.000 2.418 45 G HA2 -0.227 3.728 3.960 -0.009 0.000 0.217 45 G HA3 -0.227 3.728 3.960 -0.009 0.000 0.217 45 G C 1.440 176.531 174.900 0.318 0.000 1.158 45 G CA 0.587 45.792 45.100 0.176 0.000 0.771 45 G HN 0.414 nan 8.290 nan 0.000 0.545 46 E N -0.184 120.202 120.200 0.310 0.000 2.107 46 E HA 0.075 4.419 4.350 -0.009 0.000 0.191 46 E C 2.513 179.398 176.600 0.476 0.000 0.982 46 E CA 0.127 56.786 56.400 0.432 0.000 0.809 46 E CB -0.110 29.879 29.700 0.482 0.000 0.756 46 E HN 0.339 nan 8.360 nan 0.000 0.459 47 L N 0.151 121.621 121.223 0.412 0.000 2.056 47 L HA -0.158 4.176 4.340 -0.009 0.000 0.207 47 L C 2.335 179.455 176.870 0.417 0.000 1.078 47 L CA 0.799 55.883 54.840 0.407 0.000 0.749 47 L CB -0.227 41.969 42.059 0.230 0.000 0.901 47 L HN 0.161 nan 8.230 nan 0.000 0.433 48 F N 0.202 120.286 119.950 0.224 0.000 2.075 48 F HA -0.318 4.203 4.527 -0.010 0.000 0.297 48 F C 2.324 178.278 175.800 0.257 0.000 1.113 48 F CA 1.570 59.690 58.000 0.199 0.000 1.218 48 F CB -0.586 38.502 39.000 0.146 0.000 0.984 48 F HN 0.044 nan 8.300 nan 0.000 0.472 49 F N 0.592 120.620 119.950 0.131 0.000 2.069 49 F HA -0.205 4.317 4.527 -0.009 0.000 0.298 49 F C 1.899 177.670 175.800 -0.050 0.000 1.113 49 F CA 1.570 59.561 58.000 -0.016 0.000 1.214 49 F CB -0.967 38.081 39.000 0.080 0.000 0.978 49 F HN -0.054 nan 8.300 nan 0.000 0.474 50 L N 0.164 121.288 121.223 -0.166 0.000 2.131 50 L HA -0.163 4.171 4.340 -0.009 0.000 0.210 50 L C 2.591 179.349 176.870 -0.186 0.000 1.092 50 L CA 1.682 56.287 54.840 -0.392 0.000 0.759 50 L CB -1.859 40.036 42.059 -0.274 0.000 0.903 50 L HN 0.192 nan 8.230 nan 0.000 0.435 51 S N -0.871 114.928 115.700 0.166 0.000 2.402 51 S HA -0.181 4.283 4.470 -0.009 0.000 0.229 51 S C 1.961 176.648 174.600 0.146 0.000 1.021 51 S CA 1.020 59.435 58.200 0.358 0.000 0.974 51 S CB 0.003 63.490 63.200 0.477 0.000 0.800 51 S HN 0.405 nan 8.310 nan 0.000 0.484 52 K N 1.340 121.660 120.400 -0.134 0.000 2.025 52 K HA 0.005 4.319 4.320 -0.009 0.000 0.207 52 K C 1.910 178.255 176.600 -0.425 0.000 1.049 52 K CA 1.011 57.127 56.287 -0.284 0.000 0.933 52 K CB -0.233 32.015 32.500 -0.420 0.000 0.714 52 K HN 0.281 nan 8.250 nan 0.000 0.438 53 L N 0.839 121.778 121.223 -0.474 0.000 2.083 53 L HA -0.195 4.139 4.340 -0.009 0.000 0.209 53 L C 2.873 179.579 176.870 -0.275 0.000 1.083 53 L CA 1.389 55.962 54.840 -0.445 0.000 0.752 53 L CB -0.558 41.167 42.059 -0.557 0.000 0.899 53 L HN 0.446 nan 8.230 nan 0.000 0.433 54 Q N 0.661 120.309 119.800 -0.253 0.000 2.050 54 Q HA -0.258 4.077 4.340 -0.009 0.000 0.202 54 Q C 2.374 178.256 176.000 -0.197 0.000 0.980 54 Q CA 1.576 57.234 55.803 -0.241 0.000 0.840 54 Q CB 0.007 28.581 28.738 -0.274 0.000 0.898 54 Q HN 0.316 nan 8.270 nan 0.000 0.424 55 R N -0.737 119.703 120.500 -0.101 0.000 2.127 55 R HA -0.159 4.176 4.340 -0.009 0.000 0.238 55 R C 1.297 177.719 176.300 0.204 0.000 1.134 55 R CA 1.858 58.023 56.100 0.107 0.000 0.975 55 R CB -0.114 30.367 30.300 0.302 0.000 0.865 55 R HN 0.521 nan 8.270 nan 0.000 0.447 56 H N -1.891 117.136 119.070 -0.073 0.000 2.539 56 H HA 0.168 4.719 4.556 -0.009 0.000 0.269 56 H C 0.715 175.995 175.328 -0.080 0.000 0.980 56 H CA -0.044 55.965 56.048 -0.064 0.000 1.152 56 H CB 0.808 30.530 29.762 -0.066 0.000 1.407 56 H HN 0.538 nan 8.280 nan 0.000 0.564 57 G N 2.405 111.211 108.800 0.011 0.000 2.198 57 G HA2 -0.288 3.666 3.960 -0.009 0.000 0.260 57 G HA3 -0.288 3.666 3.960 -0.009 0.000 0.260 57 G C 0.799 175.662 174.900 -0.061 0.000 1.025 57 G CA 0.726 45.800 45.100 -0.044 0.000 0.769 57 G HN 0.664 nan 8.290 nan 0.000 0.507 58 I N -3.253 117.266 120.570 -0.085 0.000 3.974 58 I HA 0.538 4.702 4.170 -0.009 0.000 0.334 58 I C 1.717 177.734 176.117 -0.166 0.000 1.437 58 I CA -0.370 60.868 61.300 -0.104 0.000 1.113 58 I CB 0.022 37.977 38.000 -0.075 0.000 1.063 58 I HN 0.106 nan 8.210 nan 0.000 0.400 59 L N 1.088 122.186 121.223 -0.209 0.000 2.189 59 L HA 0.318 4.652 4.340 -0.009 0.000 0.199 59 L C 0.907 177.641 176.870 -0.226 0.000 1.074 59 L CA 1.340 56.013 54.840 -0.280 0.000 0.783 59 L CB -0.309 41.530 42.059 -0.366 0.000 0.955 59 L HN 0.188 nan 8.230 nan 0.000 0.460 60 D N 0.080 120.378 120.400 -0.170 0.000 2.472 60 D HA 0.238 4.872 4.640 -0.009 0.000 0.248 60 D C 1.112 177.344 176.300 -0.113 0.000 1.174 60 D CA 1.356 55.280 54.000 -0.126 0.000 0.883 60 D CB 0.597 41.340 40.800 -0.095 0.000 1.149 60 D HN 0.587 nan 8.370 nan 0.000 0.488 61 G N 2.311 111.047 108.800 -0.108 0.000 2.195 61 G HA2 -0.179 3.775 3.960 -0.009 0.000 0.246 61 G HA3 -0.179 3.775 3.960 -0.009 0.000 0.246 61 G C 0.445 175.280 174.900 -0.109 0.000 0.984 61 G CA 0.440 45.484 45.100 -0.093 0.000 0.633 61 G HN 0.870 nan 8.290 nan 0.000 0.525 62 A N -0.417 122.316 122.820 -0.146 0.000 2.257 62 A HA 0.816 5.130 4.320 -0.009 0.000 0.289 62 A C 0.390 177.864 177.584 -0.183 0.000 1.095 62 A CA 0.775 52.719 52.037 -0.155 0.000 0.836 62 A CB 0.794 19.687 19.000 -0.178 0.000 1.111 62 A HN 0.706 nan 8.150 nan 0.000 0.497 63 T N 0.877 115.337 114.554 -0.158 0.000 2.770 63 T HA 0.454 4.798 4.350 -0.009 0.000 0.283 63 T C -0.591 173.998 174.700 -0.185 0.000 0.988 63 T CA -0.226 61.778 62.100 -0.160 0.000 0.957 63 T CB 1.023 69.842 68.868 -0.081 0.000 0.930 63 T HN 0.385 nan 8.240 nan 0.000 0.443 64 V N 4.801 124.533 119.914 -0.303 0.000 2.368 64 V HA 0.228 4.342 4.120 -0.009 0.000 0.266 64 V C 0.184 176.270 176.094 -0.015 0.000 1.045 64 V CA -0.549 61.601 62.300 -0.251 0.000 0.899 64 V CB 1.062 32.524 31.823 -0.602 0.000 1.006 64 V HN 0.673 nan 8.190 nan 0.000 0.470 65 V N 6.640 126.585 119.914 0.051 0.000 2.348 65 V HA 0.268 4.382 4.120 -0.009 0.000 0.270 65 V C -0.572 175.653 176.094 0.220 0.000 1.037 65 V CA -0.546 61.835 62.300 0.134 0.000 0.872 65 V CB 0.778 32.654 31.823 0.088 0.000 1.002 65 V HN 0.715 nan 8.190 nan 0.000 0.464 66 Y N 6.326 126.731 120.300 0.175 0.000 2.334 66 Y HA 0.611 5.155 4.550 -0.011 0.000 0.336 66 Y C -0.140 175.877 175.900 0.195 0.000 0.960 66 Y CA -1.477 56.748 58.100 0.210 0.000 1.164 66 Y CB 1.197 39.824 38.460 0.277 0.000 1.155 66 Y HN 0.511 nan 8.280 nan 0.000 0.478 67 I N 5.061 125.915 120.570 0.473 0.000 2.362 67 I HA 0.436 4.600 4.170 -0.009 0.000 0.289 67 I C 0.643 177.000 176.117 0.399 0.000 0.994 67 I CA -0.575 60.941 61.300 0.360 0.000 1.158 67 I CB 1.553 39.696 38.000 0.238 0.000 1.315 67 I HN 0.880 nan 8.210 nan 0.000 0.451 68 G N 3.849 112.850 108.800 0.335 0.000 2.207 68 G HA2 -0.249 3.705 3.960 -0.009 0.000 0.216 68 G HA3 -0.249 3.705 3.960 -0.009 0.000 0.216 68 G C 0.629 175.718 174.900 0.316 0.000 1.053 68 G CA 0.300 45.573 45.100 0.288 0.000 0.764 68 G HN 0.737 nan 8.290 nan 0.000 0.495 69 S N -1.439 114.366 115.700 0.176 0.000 2.470 69 S HA 0.590 5.054 4.470 -0.009 0.000 0.225 69 S C 1.463 175.996 174.600 -0.111 0.000 1.006 69 S CA 1.199 59.277 58.200 -0.203 0.000 0.934 69 S CB 0.458 63.484 63.200 -0.289 0.000 0.778 69 S HN 1.940 nan 8.310 nan 0.000 0.517 70 A N 3.356 126.066 122.820 -0.184 0.000 2.401 70 A HA 0.557 4.872 4.320 -0.009 0.000 0.259 70 A C -0.484 177.048 177.584 -0.087 0.000 1.103 70 A CA -1.534 50.325 52.037 -0.297 0.000 0.789 70 A CB 0.292 18.949 19.000 -0.572 0.000 1.035 70 A HN 0.299 nan 8.150 nan 0.000 0.491 71 P HA -0.057 nan 4.420 nan 0.000 0.216 71 P C 1.008 178.322 177.300 0.024 0.000 1.153 71 P CA 1.575 64.664 63.100 -0.020 0.000 0.848 71 P CB -0.022 31.696 31.700 0.029 0.000 0.787 72 G N -0.767 108.050 108.800 0.027 0.000 2.160 72 G HA2 -0.269 3.685 3.960 -0.009 0.000 0.244 72 G HA3 -0.269 3.685 3.960 -0.009 0.000 0.244 72 G C 0.899 175.738 174.900 -0.101 0.000 1.022 72 G CA 0.670 45.728 45.100 -0.070 0.000 0.741 72 G HN 0.296 nan 8.290 nan 0.000 0.508 73 T N 0.591 115.166 114.554 0.035 0.000 2.665 73 T HA -0.225 4.119 4.350 -0.009 0.000 0.268 73 T C 2.130 176.923 174.700 0.155 0.000 1.035 73 T CA 1.992 64.141 62.100 0.083 0.000 1.151 73 T CB -0.421 68.498 68.868 0.083 0.000 0.862 73 T HN 0.910 nan 8.240 nan 0.000 0.438 74 H N 1.079 120.231 119.070 0.137 0.000 2.489 74 H HA 0.057 4.606 4.556 -0.010 0.000 0.293 74 H C 2.058 177.399 175.328 0.022 0.000 1.066 74 H CA 0.960 57.077 56.048 0.115 0.000 1.305 74 H CB -0.725 29.078 29.762 0.070 0.000 1.386 74 H HN 0.394 nan 8.280 nan 0.000 0.551 75 I N 0.809 120.924 120.570 -0.758 0.000 2.493 75 I HA -0.203 3.961 4.170 -0.009 0.000 0.254 75 I C 2.841 178.687 176.117 -0.452 0.000 1.160 75 I CA 1.000 61.937 61.300 -0.606 0.000 1.445 75 I CB -0.286 37.361 38.000 -0.589 0.000 1.086 75 I HN 0.137 nan 8.210 nan 0.000 0.433 76 R N 0.905 121.233 120.500 -0.285 0.000 2.081 76 R HA -0.243 4.091 4.340 -0.009 0.000 0.235 76 R C 2.296 178.388 176.300 -0.346 0.000 1.131 76 R CA 1.771 57.730 56.100 -0.235 0.000 0.960 76 R CB -0.990 29.344 30.300 0.056 0.000 0.856 76 R HN 0.386 nan 8.270 nan 0.000 0.436 77 Y N 0.119 120.006 120.300 -0.688 0.000 2.200 77 Y HA -0.095 4.449 4.550 -0.010 0.000 0.290 77 Y C 1.817 177.539 175.900 -0.297 0.000 1.137 77 Y CA 1.758 59.394 58.100 -0.772 0.000 1.163 77 Y CB -0.221 37.590 38.460 -1.080 0.000 0.988 77 Y HN 0.074 nan 8.280 nan 0.000 0.518 78 L N 0.028 121.271 121.223 0.034 0.000 2.017 78 L HA -0.249 4.085 4.340 -0.009 0.000 0.208 78 L C 2.872 179.859 176.870 0.196 0.000 1.073 78 L CA 1.643 56.620 54.840 0.228 0.000 0.745 78 L CB -0.535 41.685 42.059 0.268 0.000 0.894 78 L HN 0.158 nan 8.230 nan 0.000 0.432 79 R N 0.228 120.565 120.500 -0.271 0.000 2.081 79 R HA -0.183 4.152 4.340 -0.009 0.000 0.235 79 R C 1.667 177.972 176.300 0.008 0.000 1.131 79 R CA 2.045 57.979 56.100 -0.276 0.000 0.960 79 R CB -0.530 29.292 30.300 -0.796 0.000 0.856 79 R HN 0.371 nan 8.270 nan 0.000 0.436 80 D N -0.614 119.691 120.400 -0.157 0.000 2.117 80 D HA -0.153 4.481 4.640 -0.009 0.000 0.198 80 D C 1.831 178.089 176.300 -0.070 0.000 0.982 80 D CA 1.389 55.305 54.000 -0.140 0.000 0.828 80 D CB -0.525 40.111 40.800 -0.274 0.000 0.967 80 D HN 0.468 nan 8.370 nan 0.000 0.464 81 H N -0.232 118.666 119.070 -0.287 0.000 2.290 81 H HA -0.136 4.414 4.556 -0.010 0.000 0.298 81 H C 1.813 177.003 175.328 -0.231 0.000 1.087 81 H CA 1.767 57.610 56.048 -0.342 0.000 1.291 81 H CB -0.466 29.009 29.762 -0.479 0.000 1.369 81 H HN 0.082 nan 8.280 nan 0.000 0.492 82 F N -1.394 118.621 119.950 0.108 0.000 2.367 82 F HA -0.044 4.478 4.527 -0.009 0.000 0.298 82 F C 2.136 177.990 175.800 0.089 0.000 1.094 82 F CA 0.741 58.788 58.000 0.078 0.000 1.409 82 F CB -0.414 38.733 39.000 0.245 0.000 1.064 82 F HN 0.227 nan 8.300 nan 0.000 0.528 83 Y N 1.236 121.634 120.300 0.164 0.000 2.263 83 Y HA -0.165 4.379 4.550 -0.010 0.000 0.292 83 Y C 1.751 177.657 175.900 0.009 0.000 1.130 83 Y CA 1.790 59.949 58.100 0.100 0.000 1.179 83 Y CB -0.803 37.710 38.460 0.088 0.000 0.998 83 Y HN 0.031 nan 8.280 nan 0.000 0.532 84 N N -0.241 118.538 118.700 0.132 0.000 2.409 84 N HA -0.053 4.681 4.740 -0.009 0.000 0.179 84 N C 1.510 176.968 175.510 -0.086 0.000 1.032 84 N CA 0.662 53.721 53.050 0.015 0.000 0.898 84 N CB -0.057 38.439 38.487 0.015 0.000 0.971 84 N HN 0.330 nan 8.380 nan 0.000 0.441 85 L N -0.543 120.601 121.223 -0.132 0.000 2.395 85 L HA 0.068 4.402 4.340 -0.009 0.000 0.218 85 L C 1.481 178.306 176.870 -0.076 0.000 1.130 85 L CA 0.606 55.369 54.840 -0.129 0.000 0.826 85 L CB -0.052 41.896 42.059 -0.186 0.000 0.941 85 L HN 0.364 nan 8.230 nan 0.000 0.451 86 G N -0.835 107.913 108.800 -0.086 0.000 2.218 86 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.216 86 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.216 86 G C 0.303 175.165 174.900 -0.064 0.000 0.994 86 G CA -0.031 45.011 45.100 -0.097 0.000 0.637 86 G HN 0.040 nan 8.290 nan 0.000 0.505 87 V N 3.106 123.020 119.914 -0.000 0.000 2.673 87 V HA 0.287 4.401 4.120 -0.009 0.000 0.303 87 V C 0.996 177.098 176.094 0.013 0.000 1.046 87 V CA -0.143 62.169 62.300 0.021 0.000 1.126 87 V CB 1.155 33.045 31.823 0.111 0.000 0.934 87 V HN 0.261 nan 8.190 nan 0.000 0.487 88 I N 6.434 126.990 120.570 -0.024 0.000 2.297 88 I HA 0.482 4.647 4.170 -0.009 0.000 0.291 88 I C -0.017 176.078 176.117 -0.036 0.000 1.033 88 I CA 0.114 61.403 61.300 -0.018 0.000 1.253 88 I CB 0.479 38.456 38.000 -0.038 0.000 1.396 88 I HN 0.480 nan 8.210 nan 0.000 0.476 89 I N 6.194 126.767 120.570 0.005 0.000 2.686 89 I HA 0.368 4.532 4.170 -0.009 0.000 0.295 89 I C -0.243 175.839 176.117 -0.059 0.000 1.114 89 I CA -0.867 60.359 61.300 -0.123 0.000 1.038 89 I CB 2.723 40.554 38.000 -0.281 0.000 1.238 89 I HN 0.344 nan 8.210 nan 0.000 0.420 90 K N 3.933 124.243 120.400 -0.150 0.000 2.182 90 K HA 0.490 4.804 4.320 -0.009 0.000 0.262 90 K C -1.813 174.712 176.600 -0.125 0.000 0.957 90 K CA -0.621 55.655 56.287 -0.019 0.000 0.842 90 K CB 1.988 34.483 32.500 -0.008 0.000 1.099 90 K HN 0.358 nan 8.250 nan 0.000 0.438 91 W N 2.973 124.294 121.300 0.035 0.000 2.573 91 W HA 0.461 5.115 4.660 -0.010 0.000 0.326 91 W C -0.179 176.356 176.519 0.027 0.000 1.049 91 W CA -0.646 56.724 57.345 0.042 0.000 1.220 91 W CB 1.326 30.807 29.460 0.034 0.000 1.373 91 W HN 0.280 nan 8.180 nan 0.000 0.507 92 M N 5.069 124.813 119.600 0.240 0.000 2.035 92 M HA 0.447 4.921 4.480 -0.009 0.000 0.286 92 M C -1.902 174.513 176.300 0.192 0.000 0.907 92 M CA -0.379 55.019 55.300 0.164 0.000 0.935 92 M CB 0.504 33.175 32.600 0.119 0.000 1.557 92 M HN 0.354 nan 8.290 nan 0.000 0.426 93 L N 6.532 127.820 121.223 0.109 0.000 2.265 93 L HA 0.565 4.899 4.340 -0.009 0.000 0.289 93 L C -0.900 176.051 176.870 0.135 0.000 1.033 93 L CA -0.494 54.396 54.840 0.083 0.000 0.814 93 L CB 0.987 42.919 42.059 -0.213 0.000 1.203 93 L HN 0.673 nan 8.230 nan 0.000 0.423 94 I N 3.269 123.984 120.570 0.242 0.000 2.389 94 I HA 0.491 4.655 4.170 -0.009 0.000 0.288 94 I C -0.635 175.583 176.117 0.167 0.000 0.999 94 I CA -0.134 61.295 61.300 0.215 0.000 1.129 94 I CB 1.800 39.947 38.000 0.245 0.000 1.288 94 I HN 0.570 nan 8.210 nan 0.000 0.444 95 D N 3.200 123.616 120.400 0.026 0.000 2.663 95 D HA 0.235 4.870 4.640 -0.009 0.000 0.233 95 D C 0.484 176.514 176.300 -0.450 0.000 1.240 95 D CA -0.430 53.480 54.000 -0.150 0.000 0.774 95 D CB 2.435 43.109 40.800 -0.211 0.000 1.443 95 D HN 0.563 nan 8.370 nan 0.000 0.441 96 G N 1.152 109.420 108.800 -0.887 0.000 2.572 96 G HA2 -0.003 3.951 3.960 -0.009 0.000 0.216 96 G HA3 -0.003 3.951 3.960 -0.009 0.000 0.216 96 G C 0.773 175.169 174.900 -0.839 0.000 1.133 96 G CA 0.289 44.482 45.100 -1.512 0.000 0.791 96 G HN 0.284 nan 8.290 nan 0.000 0.538 97 R N -0.391 119.782 120.500 -0.546 0.000 2.553 97 R HA 0.390 4.725 4.340 -0.009 0.000 0.263 97 R C -0.334 175.657 176.300 -0.516 0.000 1.066 97 R CA -0.762 55.105 56.100 -0.388 0.000 1.135 97 R CB 0.538 30.726 30.300 -0.188 0.000 1.148 97 R HN 0.204 nan 8.270 nan 0.000 0.558 98 H N 0.865 119.818 119.070 -0.194 0.000 2.582 98 H HA 0.115 4.666 4.556 -0.008 0.000 0.345 98 H C -0.164 175.036 175.328 -0.213 0.000 1.104 98 H CA 0.080 56.032 56.048 -0.159 0.000 1.390 98 H CB 0.855 30.578 29.762 -0.066 0.000 1.461 98 H HN 0.461 nan 8.280 nan 0.000 0.551 99 H N -0.055 119.055 119.070 0.067 0.000 2.508 99 H HA 0.015 4.565 4.556 -0.010 0.000 0.358 99 H C 0.365 175.703 175.328 0.016 0.000 1.212 99 H CA -0.372 55.681 56.048 0.008 0.000 1.356 99 H CB 0.728 30.473 29.762 -0.028 0.000 1.525 99 H HN 0.526 nan 8.280 nan 0.000 0.578 100 D N 1.488 121.962 120.400 0.123 0.000 2.425 100 D HA -0.024 4.611 4.640 -0.009 0.000 0.247 100 D C -1.627 174.698 176.300 0.041 0.000 1.147 100 D CA -1.441 52.591 54.000 0.055 0.000 0.879 100 D CB 1.060 41.878 40.800 0.030 0.000 1.179 100 D HN 0.318 nan 8.370 nan 0.000 0.456 101 P HA -0.122 nan 4.420 nan 0.000 0.220 101 P C 1.379 178.670 177.300 -0.015 0.000 1.144 101 P CA 0.936 64.035 63.100 -0.001 0.000 0.800 101 P CB -0.159 31.532 31.700 -0.015 0.000 0.772 102 I N -4.868 115.691 120.570 -0.018 0.000 3.010 102 I HA -0.127 4.037 4.170 -0.009 0.000 0.271 102 I C 1.447 177.542 176.117 -0.036 0.000 1.293 102 I CA 1.301 62.588 61.300 -0.022 0.000 1.452 102 I CB -0.801 37.194 38.000 -0.008 0.000 1.082 102 I HN -0.081 nan 8.210 nan 0.000 0.484 103 L N 0.796 121.991 121.223 -0.047 0.000 2.529 103 L HA 0.177 4.511 4.340 -0.009 0.000 0.223 103 L C 0.782 177.600 176.870 -0.087 0.000 1.113 103 L CA 0.134 54.917 54.840 -0.095 0.000 0.861 103 L CB -0.510 41.474 42.059 -0.125 0.000 1.012 103 L HN 0.325 nan 8.230 nan 0.000 0.461 104 N N -0.146 118.522 118.700 -0.053 0.000 2.371 104 N HA 0.210 4.944 4.740 -0.009 0.000 0.243 104 N C 1.027 176.510 175.510 -0.045 0.000 1.287 104 N CA 0.504 53.530 53.050 -0.041 0.000 0.911 104 N CB 0.291 38.763 38.487 -0.024 0.000 1.142 104 N HN 0.131 nan 8.380 nan 0.000 0.451 105 G N 0.076 108.856 108.800 -0.033 0.000 2.203 105 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.263 105 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.263 105 G C -0.341 174.535 174.900 -0.040 0.000 1.012 105 G CA 0.098 45.180 45.100 -0.030 0.000 0.749 105 G HN 0.352 nan 8.290 nan 0.000 0.512 106 L N -0.616 120.578 121.223 -0.048 0.000 2.319 106 L HA 0.454 4.788 4.340 -0.009 0.000 0.281 106 L C 1.765 178.630 176.870 -0.009 0.000 1.005 106 L CA -1.148 53.657 54.840 -0.058 0.000 0.828 106 L CB 1.299 43.293 42.059 -0.110 0.000 1.227 106 L HN 0.073 nan 8.230 nan 0.000 0.415 107 R N 1.062 121.573 120.500 0.018 0.000 2.159 107 R HA -0.138 4.196 4.340 -0.009 0.000 0.237 107 R C 1.018 177.364 176.300 0.077 0.000 1.131 107 R CA 1.485 57.613 56.100 0.046 0.000 0.982 107 R CB -0.108 30.226 30.300 0.056 0.000 0.868 107 R HN 0.741 nan 8.270 nan 0.000 0.453 108 D N 0.389 120.855 120.400 0.109 0.000 2.340 108 D HA -0.040 4.595 4.640 -0.009 0.000 0.220 108 D C 0.491 176.924 176.300 0.222 0.000 1.039 108 D CA 0.181 54.290 54.000 0.181 0.000 0.866 108 D CB 0.257 41.224 40.800 0.277 0.000 0.913 108 D HN 0.095 nan 8.370 nan 0.000 0.523 109 V N -0.191 119.799 119.914 0.127 0.000 2.483 109 V HA 0.506 4.620 4.120 -0.009 0.000 0.297 109 V C -1.087 175.036 176.094 0.049 0.000 1.027 109 V CA -0.334 62.038 62.300 0.121 0.000 0.855 109 V CB 1.908 33.738 31.823 0.010 0.000 0.995 109 V HN -0.041 nan 8.190 nan 0.000 0.424 110 T N 8.299 122.892 114.554 0.066 0.000 2.794 110 T HA 0.646 4.991 4.350 -0.009 0.000 0.280 110 T C -0.353 174.338 174.700 -0.015 0.000 0.987 110 T CA -0.262 61.857 62.100 0.031 0.000 0.993 110 T CB 1.126 70.029 68.868 0.058 0.000 0.939 110 T HN 0.680 nan 8.240 nan 0.000 0.449 111 L N 3.156 124.347 121.223 -0.053 0.000 2.317 111 L HA 0.746 5.080 4.340 -0.009 0.000 0.281 111 L C -0.620 176.254 176.870 0.007 0.000 1.024 111 L CA -1.084 53.682 54.840 -0.124 0.000 0.810 111 L CB 1.613 43.567 42.059 -0.175 0.000 1.240 111 L HN 0.309 nan 8.230 nan 0.000 0.427 112 V N 1.293 121.243 119.914 0.059 0.000 2.531 112 V HA 0.315 4.429 4.120 -0.009 0.000 0.301 112 V C -0.078 176.033 176.094 0.027 0.000 1.034 112 V CA -0.488 61.852 62.300 0.067 0.000 0.865 112 V CB 1.996 33.890 31.823 0.119 0.000 0.995 112 V HN 0.746 nan 8.190 nan 0.000 0.424 113 T N 6.251 120.770 114.554 -0.059 0.000 3.005 113 T HA 0.545 4.890 4.350 -0.009 0.000 0.323 113 T C -0.167 174.366 174.700 -0.278 0.000 1.131 113 T CA -0.412 61.567 62.100 -0.202 0.000 0.977 113 T CB -0.333 68.398 68.868 -0.228 0.000 1.055 113 T HN 0.452 nan 8.240 nan 0.000 0.562 114 R N 1.762 122.050 120.500 -0.353 0.000 2.579 114 R HA 0.245 4.580 4.340 -0.009 0.000 0.260 114 R C -1.528 174.545 176.300 -0.378 0.000 1.103 114 R CA -0.643 55.213 56.100 -0.405 0.000 0.942 114 R CB 1.455 31.431 30.300 -0.541 0.000 1.251 114 R HN 0.467 nan 8.270 nan 0.000 0.450 115 F N 2.156 122.010 119.950 -0.160 0.000 2.410 115 F HA 0.232 4.755 4.527 -0.006 0.000 0.348 115 F C 1.334 177.075 175.800 -0.099 0.000 1.106 115 F CA -0.711 57.236 58.000 -0.090 0.000 1.163 115 F CB 1.303 40.263 39.000 -0.067 0.000 1.129 115 F HN 0.168 nan 8.300 nan 0.000 0.516 116 V N 0.819 120.846 119.914 0.188 0.000 2.732 116 V HA 0.577 4.691 4.120 -0.009 0.000 0.297 116 V C -0.722 175.484 176.094 0.187 0.000 1.060 116 V CA -0.527 61.907 62.300 0.223 0.000 1.038 116 V CB 1.350 33.376 31.823 0.339 0.000 1.003 116 V HN 0.761 nan 8.190 nan 0.000 0.481 117 D N 1.035 121.554 120.400 0.198 0.000 2.592 117 D HA 0.273 4.907 4.640 -0.009 0.000 0.263 117 D C 0.657 177.036 176.300 0.133 0.000 1.132 117 D CA -0.369 53.707 54.000 0.127 0.000 0.996 117 D CB 1.432 42.287 40.800 0.091 0.000 1.442 117 D HN 0.609 nan 8.370 nan 0.000 0.486 118 E N -0.199 120.049 120.200 0.080 0.000 2.114 118 E HA -0.345 3.999 4.350 -0.009 0.000 0.199 118 E C 1.413 178.048 176.600 0.059 0.000 1.008 118 E CA 1.700 58.135 56.400 0.057 0.000 0.810 118 E CB 0.144 29.863 29.700 0.033 0.000 0.739 118 E HN 0.632 nan 8.360 nan 0.000 0.456 119 E N -0.698 119.547 120.200 0.075 0.000 2.077 119 E HA -0.241 4.103 4.350 -0.009 0.000 0.193 119 E C 1.992 178.652 176.600 0.101 0.000 0.989 119 E CA 1.156 57.600 56.400 0.073 0.000 0.800 119 E CB -0.295 29.452 29.700 0.079 0.000 0.746 119 E HN 0.405 nan 8.360 nan 0.000 0.452 120 Y N 1.260 121.577 120.300 0.027 0.000 2.200 120 Y HA -0.123 4.418 4.550 -0.014 0.000 0.290 120 Y C 2.025 177.944 175.900 0.031 0.000 1.137 120 Y CA 1.382 59.501 58.100 0.032 0.000 1.163 120 Y CB -0.275 38.211 38.460 0.044 0.000 0.988 120 Y HN 0.025 nan 8.280 nan 0.000 0.518 121 L N -0.056 121.145 121.223 -0.035 0.000 2.127 121 L HA -0.274 4.060 4.340 -0.009 0.000 0.211 121 L C 2.532 179.320 176.870 -0.135 0.000 1.089 121 L CA 1.570 56.347 54.840 -0.105 0.000 0.757 121 L CB -0.472 41.586 42.059 -0.002 0.000 0.899 121 L HN 0.211 nan 8.230 nan 0.000 0.434 122 R N -0.314 120.133 120.500 -0.088 0.000 2.075 122 R HA -0.110 4.224 4.340 -0.009 0.000 0.232 122 R C 2.595 178.832 176.300 -0.105 0.000 1.126 122 R CA 1.605 57.660 56.100 -0.076 0.000 0.963 122 R CB -0.618 29.659 30.300 -0.039 0.000 0.858 122 R HN 0.480 nan 8.270 nan 0.000 0.435 123 S N 1.981 117.600 115.700 -0.135 0.000 2.368 123 S HA -0.137 4.327 4.470 -0.009 0.000 0.225 123 S C 2.215 176.705 174.600 -0.184 0.000 1.030 123 S CA 1.300 59.422 58.200 -0.131 0.000 0.999 123 S CB -0.636 62.513 63.200 -0.085 0.000 0.844 123 S HN 0.537 nan 8.310 nan 0.000 0.459 124 I N -0.354 120.014 120.570 -0.336 0.000 2.546 124 I HA 0.075 4.239 4.170 -0.009 0.000 0.255 124 I C 2.264 178.301 176.117 -0.132 0.000 1.163 124 I CA 1.699 62.836 61.300 -0.272 0.000 1.457 124 I CB -0.278 37.486 38.000 -0.394 0.000 1.092 124 I HN 0.166 nan 8.210 nan 0.000 0.434 125 K N 2.031 122.361 120.400 -0.117 0.000 2.097 125 K HA -0.099 4.215 4.320 -0.009 0.000 0.205 125 K C 1.958 178.544 176.600 -0.022 0.000 1.050 125 K CA 1.656 57.910 56.287 -0.055 0.000 0.938 125 K CB -0.181 32.285 32.500 -0.056 0.000 0.718 125 K HN 0.397 nan 8.250 nan 0.000 0.442 126 K N 0.386 120.759 120.400 -0.046 0.000 2.097 126 K HA -0.159 4.156 4.320 -0.009 0.000 0.205 126 K C 2.205 178.816 176.600 0.018 0.000 1.050 126 K CA 1.653 57.922 56.287 -0.030 0.000 0.938 126 K CB -0.101 32.370 32.500 -0.047 0.000 0.718 126 K HN 0.476 nan 8.250 nan 0.000 0.442 127 Q N 0.441 120.237 119.800 -0.006 0.000 2.172 127 Q HA -0.098 4.237 4.340 -0.009 0.000 0.200 127 Q C 1.760 177.774 176.000 0.023 0.000 0.964 127 Q CA 0.903 56.712 55.803 0.009 0.000 0.855 127 Q CB -0.023 28.710 28.738 -0.009 0.000 0.918 127 Q HN 0.091 nan 8.270 nan 0.000 0.444 128 L N 1.149 122.382 121.223 0.017 0.000 2.179 128 L HA 0.009 4.343 4.340 -0.009 0.000 0.208 128 L C 1.373 178.257 176.870 0.023 0.000 1.096 128 L CA 1.020 55.866 54.840 0.011 0.000 0.779 128 L CB -1.388 40.669 42.059 -0.004 0.000 0.922 128 L HN 0.439 nan 8.230 nan 0.000 0.443 129 H N 3.210 122.261 119.070 -0.032 0.000 3.173 129 H HA -0.059 4.492 4.556 -0.009 0.000 0.311 129 H C -1.505 173.809 175.328 -0.023 0.000 0.972 129 H CA -0.331 55.700 56.048 -0.028 0.000 1.384 129 H CB 0.920 30.665 29.762 -0.028 0.000 1.349 129 H HN 0.093 nan 8.280 nan 0.000 0.582 130 P HA 0.109 nan 4.420 nan 0.000 0.259 130 P C -0.410 176.753 177.300 -0.229 0.000 1.530 130 P CA -0.359 62.355 63.100 -0.643 0.000 1.022 130 P CB 0.155 31.431 31.700 -0.706 0.000 1.514 131 S N 1.234 116.849 115.700 -0.142 0.000 2.573 131 S HA 0.116 4.580 4.470 -0.009 0.000 0.277 131 S C 0.604 175.165 174.600 -0.065 0.000 1.346 131 S CA -0.143 58.003 58.200 -0.091 0.000 1.034 131 S CB 0.655 63.814 63.200 -0.070 0.000 0.879 131 S HN 0.057 nan 8.310 nan 0.000 0.528 132 K N 1.663 122.024 120.400 -0.064 0.000 2.249 132 K HA 0.396 4.710 4.320 -0.009 0.000 0.280 132 K C -0.281 176.287 176.600 -0.053 0.000 1.033 132 K CA 0.041 56.298 56.287 -0.050 0.000 0.946 132 K CB 0.570 33.036 32.500 -0.057 0.000 1.005 132 K HN 0.511 nan 8.250 nan 0.000 0.469 133 I N 3.983 124.534 120.570 -0.031 0.000 2.441 133 I HA 0.378 4.542 4.170 -0.009 0.000 0.295 133 I C 0.038 176.150 176.117 -0.008 0.000 0.994 133 I CA -0.822 60.462 61.300 -0.027 0.000 1.144 133 I CB 1.359 39.352 38.000 -0.012 0.000 1.314 133 I HN 0.303 nan 8.210 nan 0.000 0.445 134 I N 6.495 127.052 120.570 -0.023 0.000 2.382 134 I HA 0.288 4.452 4.170 -0.009 0.000 0.286 134 I C -0.758 175.398 176.117 0.065 0.000 1.002 134 I CA -0.655 60.659 61.300 0.023 0.000 1.135 134 I CB 1.907 39.864 38.000 -0.072 0.000 1.288 134 I HN 0.338 nan 8.210 nan 0.000 0.448 135 L N 8.579 129.873 121.223 0.117 0.000 2.307 135 L HA 0.634 4.968 4.340 -0.009 0.000 0.282 135 L C -0.898 176.001 176.870 0.049 0.000 1.051 135 L CA 0.098 54.988 54.840 0.082 0.000 0.804 135 L CB 0.988 43.089 42.059 0.069 0.000 1.197 135 L HN 0.415 nan 8.230 nan 0.000 0.431 136 I N 4.053 124.602 120.570 -0.035 0.000 2.478 136 I HA 0.356 4.520 4.170 -0.009 0.000 0.287 136 I C -0.731 175.231 176.117 -0.257 0.000 1.042 136 I CA -0.379 60.779 61.300 -0.236 0.000 1.067 136 I CB 1.995 39.719 38.000 -0.459 0.000 1.233 136 I HN 0.619 nan 8.210 nan 0.000 0.431 137 S N 3.669 119.270 115.700 -0.165 0.000 2.519 137 S HA 0.430 4.894 4.470 -0.009 0.000 0.309 137 S C -0.662 173.955 174.600 0.027 0.000 1.100 137 S CA -0.368 57.824 58.200 -0.014 0.000 1.059 137 S CB 1.315 64.547 63.200 0.053 0.000 1.008 137 S HN 0.684 nan 8.310 nan 0.000 0.478 138 D N 3.476 123.966 120.400 0.151 0.000 2.760 138 D HA 0.163 4.797 4.640 -0.009 0.000 0.314 138 D C 0.156 176.574 176.300 0.196 0.000 1.464 138 D CA -0.260 53.859 54.000 0.198 0.000 0.797 138 D CB 0.650 41.646 40.800 0.328 0.000 1.149 138 D HN 0.478 nan 8.370 nan 0.000 0.455 139 V N -1.508 118.505 119.914 0.165 0.000 2.655 139 V HA 0.814 4.928 4.120 -0.009 0.000 0.300 139 V C 0.085 176.228 176.094 0.081 0.000 1.044 139 V CA -0.323 62.057 62.300 0.134 0.000 1.095 139 V CB 0.721 32.614 31.823 0.118 0.000 0.952 139 V HN 0.260 nan 8.190 nan 0.000 0.485 140 R N 2.639 123.175 120.500 0.060 0.000 2.538 140 R HA 0.830 5.164 4.340 -0.009 0.000 0.292 140 R C 0.437 176.727 176.300 -0.017 0.000 1.008 140 R CA 0.046 56.153 56.100 0.012 0.000 0.896 140 R CB 0.442 30.760 30.300 0.029 0.000 1.187 140 R HN 2.196 nan 8.270 nan 0.000 0.440 149 S N -1.220 114.422 115.700 -0.096 0.000 2.600 149 S HA 0.213 4.678 4.470 -0.009 0.000 0.265 149 S C 0.987 175.489 174.600 -0.164 0.000 1.325 149 S CA 0.660 58.801 58.200 -0.098 0.000 1.002 149 S CB 0.394 63.541 63.200 -0.089 0.000 0.921 149 S HN 0.442 nan 8.310 nan 0.000 0.554 150 T N 1.657 116.114 114.554 -0.162 0.000 2.833 150 T HA -0.054 4.291 4.350 -0.009 0.000 0.269 150 T C 2.131 176.663 174.700 -0.280 0.000 1.054 150 T CA 1.472 63.429 62.100 -0.237 0.000 1.135 150 T CB -0.865 67.876 68.868 -0.210 0.000 0.869 150 T HN 0.803 nan 8.240 nan 0.000 0.466 151 A N 1.905 124.596 122.820 -0.215 0.000 1.902 151 A HA -0.164 4.150 4.320 -0.009 0.000 0.217 151 A C 2.123 179.568 177.584 -0.232 0.000 1.181 151 A CA 1.736 53.649 52.037 -0.208 0.000 0.623 151 A CB -0.578 18.334 19.000 -0.146 0.000 0.818 151 A HN 0.350 nan 8.150 nan 0.000 0.443 152 D N 0.094 120.362 120.400 -0.220 0.000 2.117 152 D HA -0.107 4.527 4.640 -0.009 0.000 0.197 152 D C 2.026 178.124 176.300 -0.336 0.000 0.987 152 D CA 1.043 54.905 54.000 -0.230 0.000 0.829 152 D CB -0.350 40.338 40.800 -0.187 0.000 0.961 152 D HN 0.459 nan 8.370 nan 0.000 0.460 153 L N 0.448 121.415 121.223 -0.426 0.000 1.989 153 L HA -0.165 4.170 4.340 -0.009 0.000 0.211 153 L C 2.668 178.995 176.870 -0.905 0.000 1.071 153 L CA 0.838 55.246 54.840 -0.720 0.000 0.749 153 L CB -0.566 41.115 42.059 -0.631 0.000 0.890 153 L HN 0.046 nan 8.230 nan 0.000 0.431 154 L N -0.912 119.926 121.223 -0.642 0.000 2.081 154 L HA -0.256 4.078 4.340 -0.009 0.000 0.212 154 L C 2.844 179.504 176.870 -0.350 0.000 1.080 154 L CA 1.386 55.894 54.840 -0.553 0.000 0.754 154 L CB -0.657 41.120 42.059 -0.470 0.000 0.893 154 L HN 0.270 nan 8.230 nan 0.000 0.433 155 S N 0.098 115.615 115.700 -0.304 0.000 2.368 155 S HA -0.174 4.291 4.470 -0.009 0.000 0.225 155 S C 1.655 176.150 174.600 -0.176 0.000 1.030 155 S CA 1.840 59.922 58.200 -0.197 0.000 0.999 155 S CB -0.303 62.791 63.200 -0.177 0.000 0.844 155 S HN 0.516 nan 8.310 nan 0.000 0.459 156 N N -0.761 117.777 118.700 -0.271 0.000 2.142 156 N HA -0.085 4.649 4.740 -0.009 0.000 0.186 156 N C 1.409 176.895 175.510 -0.040 0.000 1.023 156 N CA 1.504 54.441 53.050 -0.189 0.000 0.852 156 N CB -0.249 38.070 38.487 -0.279 0.000 0.998 156 N HN 0.376 nan 8.380 nan 0.000 0.424 157 Y N 1.127 121.392 120.300 -0.059 0.000 2.242 157 Y HA 0.033 4.577 4.550 -0.010 0.000 0.291 157 Y C 2.408 178.301 175.900 -0.011 0.000 1.137 157 Y CA 0.214 58.303 58.100 -0.018 0.000 1.181 157 Y CB -0.983 37.447 38.460 -0.049 0.000 0.989 157 Y HN 0.067 nan 8.280 nan 0.000 0.527 158 A N -0.346 122.525 122.820 0.086 0.000 1.930 158 A HA -0.131 4.183 4.320 -0.009 0.000 0.217 158 A C 2.257 179.870 177.584 0.049 0.000 1.175 158 A CA 1.396 53.465 52.037 0.054 0.000 0.627 158 A CB -0.946 18.052 19.000 -0.002 0.000 0.815 158 A HN 0.365 nan 8.150 nan 0.000 0.443 159 L N -0.123 121.122 121.223 0.038 0.000 2.056 159 L HA -0.143 4.191 4.340 -0.009 0.000 0.207 159 L C 2.436 179.346 176.870 0.067 0.000 1.078 159 L CA 2.103 56.970 54.840 0.044 0.000 0.749 159 L CB -0.757 41.323 42.059 0.034 0.000 0.901 159 L HN 0.489 nan 8.230 nan 0.000 0.433 160 Q N -0.735 119.124 119.800 0.097 0.000 2.124 160 Q HA -0.198 4.137 4.340 -0.009 0.000 0.202 160 Q C 1.857 177.899 176.000 0.069 0.000 0.977 160 Q CA 1.548 57.411 55.803 0.099 0.000 0.850 160 Q CB -0.220 28.605 28.738 0.146 0.000 0.901 160 Q HN 0.547 nan 8.270 nan 0.000 0.429 161 N N 0.010 118.753 118.700 0.071 0.000 2.188 161 N HA -0.102 4.633 4.740 -0.009 0.000 0.184 161 N C 1.725 177.244 175.510 0.015 0.000 1.018 161 N CA 0.723 53.799 53.050 0.043 0.000 0.858 161 N CB -0.235 38.288 38.487 0.060 0.000 0.989 161 N HN 0.017 nan 8.380 nan 0.000 0.426 162 V N 1.221 121.149 119.914 0.023 0.000 2.515 162 V HA -0.136 3.979 4.120 -0.009 0.000 0.250 162 V C 2.184 178.280 176.094 0.004 0.000 1.058 162 V CA 1.117 63.423 62.300 0.010 0.000 1.064 162 V CB -0.327 31.508 31.823 0.020 0.000 0.675 162 V HN 0.278 nan 8.190 nan 0.000 0.461 163 M N -0.858 118.754 119.600 0.019 0.000 2.086 163 M HA -0.185 4.289 4.480 -0.009 0.000 0.261 163 M C 2.064 178.353 176.300 -0.018 0.000 1.067 163 M CA 2.129 57.440 55.300 0.018 0.000 1.116 163 M CB -0.425 32.202 32.600 0.044 0.000 1.348 163 M HN 0.262 nan 8.290 nan 0.000 0.407 164 I N -0.395 120.152 120.570 -0.039 0.000 2.252 164 I HA -0.240 3.924 4.170 -0.009 0.000 0.245 164 I C 2.558 178.587 176.117 -0.147 0.000 1.102 164 I CA 1.373 62.602 61.300 -0.119 0.000 1.385 164 I CB -0.506 37.404 38.000 -0.150 0.000 1.064 164 I HN 0.327 nan 8.210 nan 0.000 0.414 165 S N 1.257 116.899 115.700 -0.096 0.000 2.368 165 S HA -0.092 4.372 4.470 -0.009 0.000 0.224 165 S C 1.966 176.523 174.600 -0.072 0.000 1.029 165 S CA 0.997 59.145 58.200 -0.087 0.000 0.988 165 S CB -0.696 62.471 63.200 -0.056 0.000 0.838 165 S HN 0.393 nan 8.310 nan 0.000 0.462 166 I N 0.572 121.109 120.570 -0.054 0.000 2.339 166 I HA -0.028 4.137 4.170 -0.009 0.000 0.245 166 I C 2.038 178.125 176.117 -0.050 0.000 1.096 166 I CA 0.611 61.883 61.300 -0.046 0.000 1.408 166 I CB -0.304 37.676 38.000 -0.032 0.000 1.092 166 I HN 0.217 nan 8.210 nan 0.000 0.423 167 L N 0.361 121.555 121.223 -0.049 0.000 2.141 167 L HA -0.079 4.255 4.340 -0.009 0.000 0.209 167 L C 1.060 177.898 176.870 -0.054 0.000 1.094 167 L CA 1.044 55.859 54.840 -0.043 0.000 0.763 167 L CB -1.448 40.595 42.059 -0.027 0.000 0.908 167 L HN 0.439 nan 8.230 nan 0.000 0.437 168 N N 0.287 118.931 118.700 -0.093 0.000 2.671 168 N HA -0.132 4.602 4.740 -0.009 0.000 0.261 168 N C -2.218 173.241 175.510 -0.084 0.000 1.053 168 N CA -0.099 52.878 53.050 -0.121 0.000 0.732 168 N CB -0.168 38.274 38.487 -0.076 0.000 0.887 168 N HN 0.209 nan 8.380 nan 0.000 0.546 169 P HA 0.084 nan 4.420 nan 0.000 0.276 169 P C 1.189 178.567 177.300 0.129 0.000 1.252 169 P CA -0.323 62.791 63.100 0.023 0.000 0.802 169 P CB 1.070 32.810 31.700 0.067 0.000 1.035 170 V N -2.568 117.432 119.914 0.143 0.000 3.129 170 V HA 0.418 4.532 4.120 -0.009 0.000 0.259 170 V C 0.728 176.970 176.094 0.247 0.000 1.116 170 V CA 1.101 63.504 62.300 0.171 0.000 1.127 170 V CB -1.125 30.732 31.823 0.057 0.000 0.742 170 V HN 0.773 nan 8.190 nan 0.000 0.474 171 A N 0.026 123.017 122.820 0.286 0.000 2.608 171 A HA 0.808 5.123 4.320 -0.009 0.000 0.292 171 A C -0.509 177.305 177.584 0.384 0.000 1.066 171 A CA 0.138 52.338 52.037 0.271 0.000 0.676 171 A CB 1.382 20.485 19.000 0.172 0.000 1.277 171 A HN 1.207 nan 8.150 nan 0.000 0.413 172 S N -0.277 115.609 115.700 0.310 0.000 2.556 172 S HA 0.825 5.289 4.470 -0.009 0.000 0.271 172 S C -0.763 173.648 174.600 -0.315 0.000 1.135 172 S CA -0.110 58.170 58.200 0.132 0.000 0.858 172 S CB 1.648 64.971 63.200 0.205 0.000 1.114 172 S HN 1.989 nan 8.310 nan 0.000 0.468 173 S N 2.034 117.429 115.700 -0.509 0.000 2.552 173 S HA 0.704 5.168 4.470 -0.009 0.000 0.314 173 S C -1.096 173.334 174.600 -0.282 0.000 1.099 173 S CA -0.732 57.050 58.200 -0.697 0.000 1.070 173 S CB -0.093 62.448 63.200 -1.098 0.000 0.998 173 S HN 0.704 nan 8.310 nan 0.000 0.474 174 L N 3.894 125.024 121.223 -0.155 0.000 2.362 174 L HA 0.576 4.911 4.340 -0.009 0.000 0.271 174 L C 0.097 176.998 176.870 0.051 0.000 1.002 174 L CA -1.025 53.796 54.840 -0.031 0.000 0.818 174 L CB 1.889 43.948 42.059 -0.001 0.000 1.298 174 L HN 0.564 nan 8.230 nan 0.000 0.420 175 K N 2.674 123.140 120.400 0.110 0.000 2.412 175 K HA 0.073 4.388 4.320 -0.009 0.000 0.281 175 K C -1.318 175.456 176.600 0.289 0.000 1.027 175 K CA -0.056 56.333 56.287 0.169 0.000 0.989 175 K CB 0.811 33.418 32.500 0.178 0.000 0.935 175 K HN 0.662 nan 8.250 nan 0.000 0.475 176 W N 6.760 128.054 121.300 -0.009 0.000 2.934 176 W HA 0.274 4.927 4.660 -0.012 0.000 0.333 176 W C -1.714 174.738 176.519 -0.111 0.000 1.035 176 W CA -0.822 56.446 57.345 -0.128 0.000 1.256 176 W CB 1.053 30.388 29.460 -0.208 0.000 1.306 176 W HN 0.532 nan 8.180 nan 0.000 0.430 177 R N 5.692 125.838 120.500 -0.590 0.000 2.483 177 R HA 0.300 4.634 4.340 -0.009 0.000 0.303 177 R C -0.735 174.921 176.300 -1.074 0.000 0.987 177 R CA -0.322 55.283 56.100 -0.825 0.000 0.881 177 R CB 1.517 31.608 30.300 -0.347 0.000 1.177 177 R HN 0.559 nan 8.270 nan 0.000 0.451 178 C N 6.287 124.657 119.300 -1.551 0.000 2.653 178 C HA 0.299 4.753 4.460 -0.009 0.000 0.421 178 C C -1.901 172.823 174.990 -0.442 0.000 1.334 178 C CA -1.225 57.212 59.018 -0.968 0.000 1.885 178 C CB -0.000 27.154 27.740 -0.976 0.000 2.645 178 C HN 0.580 nan 8.230 nan 0.000 0.601 179 P HA 0.117 nan 4.420 nan 0.000 0.268 179 P C -0.760 176.498 177.300 -0.070 0.000 1.208 179 P CA 0.222 63.199 63.100 -0.205 0.000 0.777 179 P CB 0.195 31.864 31.700 -0.051 0.000 0.875 180 F N 3.226 123.243 119.950 0.113 0.000 2.443 180 F HA 0.148 4.671 4.527 -0.007 0.000 0.353 180 F C -0.747 175.175 175.800 0.203 0.000 1.101 180 F CA -1.942 56.110 58.000 0.087 0.000 1.226 180 F CB -0.690 38.292 39.000 -0.029 0.000 1.140 180 F HN 0.361 nan 8.300 nan 0.000 0.557 181 P HA -0.253 nan 4.420 nan 0.000 0.216 181 P C 0.822 178.264 177.300 0.236 0.000 1.154 181 P CA 1.969 65.208 63.100 0.232 0.000 0.865 181 P CB -0.027 31.732 31.700 0.099 0.000 0.789 182 D N -0.958 119.561 120.400 0.199 0.000 2.378 182 D HA -0.123 4.511 4.640 -0.009 0.000 0.227 182 D C 0.995 177.403 176.300 0.181 0.000 1.012 182 D CA 0.552 54.647 54.000 0.158 0.000 0.905 182 D CB -0.631 40.232 40.800 0.105 0.000 0.895 182 D HN 0.324 nan 8.370 nan 0.000 0.532 183 Q N -0.519 119.427 119.800 0.244 0.000 2.106 183 Q HA 0.102 4.437 4.340 -0.009 0.000 0.273 183 Q C -0.588 175.539 176.000 0.212 0.000 0.853 183 Q CA -0.544 55.373 55.803 0.190 0.000 1.118 183 Q CB 0.713 29.549 28.738 0.163 0.000 1.240 183 Q HN 0.318 nan 8.270 nan 0.000 0.445 184 W N 0.595 121.937 121.300 0.070 0.000 2.170 184 W HA 0.152 4.812 4.660 -0.001 0.000 0.336 184 W C 0.011 176.568 176.519 0.063 0.000 1.283 184 W CA 0.576 57.968 57.345 0.079 0.000 1.224 184 W CB 0.655 30.167 29.460 0.086 0.000 1.132 184 W HN 0.249 nan 8.180 nan 0.000 0.571 185 I N 1.954 122.216 120.570 -0.514 0.000 3.746 185 I HA 0.020 4.184 4.170 -0.009 0.000 0.262 185 I C -0.385 175.563 176.117 -0.283 0.000 1.153 185 I CA 0.383 61.513 61.300 -0.284 0.000 1.395 185 I CB 0.712 38.549 38.000 -0.271 0.000 1.589 185 I HN 0.219 nan 8.210 nan 0.000 0.441 186 K N 0.115 120.188 120.400 -0.546 0.000 2.579 186 K HA 0.397 4.712 4.320 -0.009 0.000 0.284 186 K C -1.837 174.787 176.600 0.039 0.000 0.990 186 K CA -0.882 55.335 56.287 -0.116 0.000 0.880 186 K CB 1.483 33.983 32.500 0.000 0.000 1.488 186 K HN -0.291 nan 8.250 nan 0.000 0.425 187 D N 0.861 121.519 120.400 0.429 0.000 2.344 187 D HA 0.443 5.077 4.640 -0.009 0.000 0.244 187 D C -0.344 176.173 176.300 0.362 0.000 1.134 187 D CA 0.204 54.496 54.000 0.487 0.000 0.930 187 D CB 0.368 41.336 40.800 0.280 0.000 1.175 187 D HN 0.490 nan 8.370 nan 0.000 0.437 188 F N -1.730 118.281 119.950 0.102 0.000 2.745 188 F HA 0.573 5.096 4.527 -0.007 0.000 0.316 188 F C -1.608 174.165 175.800 -0.047 0.000 1.155 188 F CA -1.309 56.746 58.000 0.093 0.000 0.937 188 F CB 0.997 40.053 39.000 0.093 0.000 1.361 188 F HN 0.140 nan 8.300 nan 0.000 0.472 189 Y N 1.814 122.205 120.300 0.151 0.000 2.429 189 Y HA 0.752 5.295 4.550 -0.011 0.000 0.342 189 Y C 0.072 175.983 175.900 0.018 0.000 1.004 189 Y CA -1.084 57.013 58.100 -0.007 0.000 1.075 189 Y CB 2.029 40.498 38.460 0.016 0.000 1.214 189 Y HN 0.653 nan 8.280 nan 0.000 0.455 190 I N -0.043 120.503 120.570 -0.041 0.000 2.892 190 I HA 0.720 4.885 4.170 -0.009 0.000 0.306 190 I C -3.054 173.000 176.117 -0.104 0.000 1.078 190 I CA -3.163 58.028 61.300 -0.182 0.000 1.032 190 I CB 2.207 39.802 38.000 -0.675 0.000 1.229 190 I HN 0.248 nan 8.210 nan 0.000 0.435 191 P HA 0.046 nan 4.420 nan 0.000 0.272 191 P C -0.988 176.304 177.300 -0.015 0.000 1.223 191 P CA 0.100 63.212 63.100 0.021 0.000 0.784 191 P CB 0.277 32.023 31.700 0.076 0.000 0.923 192 H N 1.041 120.097 119.070 -0.024 0.000 2.652 192 H HA 0.483 5.032 4.556 -0.010 0.000 0.349 192 H C 0.054 175.341 175.328 -0.068 0.000 1.099 192 H CA 0.275 56.293 56.048 -0.049 0.000 1.417 192 H CB 0.177 29.929 29.762 -0.017 0.000 1.457 192 H HN 0.598 nan 8.280 nan 0.000 0.568 193 G N 3.188 111.587 108.800 -0.668 0.000 2.430 193 G HA2 0.048 4.003 3.960 -0.009 0.000 0.300 193 G HA3 0.048 4.003 3.960 -0.009 0.000 0.300 193 G C -1.613 173.068 174.900 -0.364 0.000 1.330 193 G CA -1.115 43.693 45.100 -0.488 0.000 0.813 193 G HN 0.691 nan 8.290 nan 0.000 0.487 194 N N 0.953 119.544 118.700 -0.181 0.000 2.434 194 N HA 0.353 5.087 4.740 -0.009 0.000 0.272 194 N C -0.376 175.247 175.510 0.187 0.000 1.040 194 N CA -0.612 52.397 53.050 -0.067 0.000 0.956 194 N CB 1.127 39.516 38.487 -0.164 0.000 1.108 194 N HN 0.152 nan 8.380 nan 0.000 0.481 195 K N 2.876 123.463 120.400 0.311 0.000 2.127 195 K HA 0.067 4.381 4.320 -0.009 0.000 0.261 195 K C -0.179 176.729 176.600 0.514 0.000 1.129 195 K CA 0.026 56.557 56.287 0.406 0.000 0.993 195 K CB 0.032 32.817 32.500 0.475 0.000 1.410 195 K HN 0.624 nan 8.250 nan 0.000 0.380 196 M N 4.097 123.956 119.600 0.432 0.000 2.246 196 M HA 0.006 4.480 4.480 -0.009 0.000 0.350 196 M C -0.739 175.647 176.300 0.142 0.000 1.406 196 M CA -0.378 55.065 55.300 0.237 0.000 1.089 196 M CB 0.336 33.096 32.600 0.267 0.000 1.782 196 M HN 0.208 nan 8.290 nan 0.000 0.457 197 L N 5.192 126.459 121.223 0.073 0.000 2.436 197 L HA 0.237 4.571 4.340 -0.009 0.000 0.265 197 L C -0.028 176.895 176.870 0.089 0.000 1.168 197 L CA 0.478 55.413 54.840 0.158 0.000 0.815 197 L CB 1.182 43.372 42.059 0.219 0.000 1.109 197 L HN 0.643 nan 8.230 nan 0.000 0.462 198 Q N 4.315 124.156 119.800 0.069 0.000 2.381 198 Q HA 0.361 4.695 4.340 -0.009 0.000 0.263 198 Q C -2.236 173.685 176.000 -0.131 0.000 1.030 198 Q CA -1.822 53.939 55.803 -0.071 0.000 0.772 198 Q CB 1.713 30.448 28.738 -0.006 0.000 1.232 198 Q HN 0.393 nan 8.270 nan 0.000 0.476 199 P HA 0.011 nan 4.420 nan 0.000 0.272 199 P C -0.327 176.840 177.300 -0.221 0.000 1.223 199 P CA 0.091 62.946 63.100 -0.409 0.000 0.784 199 P CB 0.451 31.757 31.700 -0.657 0.000 0.923 200 F N -3.001 116.898 119.950 -0.086 0.000 2.953 200 F HA -0.248 4.273 4.527 -0.010 0.000 0.292 200 F C 1.017 176.786 175.800 -0.051 0.000 0.747 200 F CA 0.472 58.425 58.000 -0.079 0.000 1.222 200 F CB -2.203 36.728 39.000 -0.114 0.000 1.457 200 F HN 0.408 nan 8.300 nan 0.000 0.383 201 A N -0.397 122.445 122.820 0.037 0.000 2.313 201 A HA 0.620 4.934 4.320 -0.009 0.000 0.261 201 A C -1.867 175.737 177.584 0.032 0.000 1.090 201 A CA -1.169 50.892 52.037 0.040 0.000 0.807 201 A CB 0.048 19.064 19.000 0.027 0.000 1.055 201 A HN -0.021 nan 8.150 nan 0.000 0.492 202 P HA 0.042 nan 4.420 nan 0.000 0.267 202 P C 0.884 178.177 177.300 -0.011 0.000 1.201 202 P CA 0.371 63.496 63.100 0.042 0.000 0.775 202 P CB 0.477 32.220 31.700 0.071 0.000 0.854 203 S N 0.818 116.489 115.700 -0.048 0.000 2.393 203 S HA -0.239 4.225 4.470 -0.009 0.000 0.234 203 S C 0.939 175.212 174.600 -0.546 0.000 1.064 203 S CA 1.858 59.902 58.200 -0.260 0.000 1.088 203 S CB -0.905 62.178 63.200 -0.196 0.000 0.939 203 S HN 0.548 nan 8.310 nan 0.000 0.448 204 Y N 0.682 121.037 120.300 0.092 0.000 2.696 204 Y HA 0.454 4.998 4.550 -0.010 0.000 0.260 204 Y C 0.822 176.809 175.900 0.145 0.000 1.165 204 Y CA -0.729 57.455 58.100 0.141 0.000 1.189 204 Y CB 0.099 38.679 38.460 0.200 0.000 1.180 204 Y HN 0.065 nan 8.280 nan 0.000 0.538 205 S N 0.791 116.578 115.700 0.145 0.000 2.549 205 S HA 0.402 4.867 4.470 -0.009 0.000 0.283 205 S C 1.120 175.799 174.600 0.133 0.000 1.320 205 S CA 0.282 58.564 58.200 0.136 0.000 1.058 205 S CB 0.833 64.083 63.200 0.082 0.000 0.882 205 S HN 0.446 nan 8.310 nan 0.000 0.498 206 A N 3.752 126.652 122.820 0.134 0.000 2.465 206 A HA 0.304 4.618 4.320 -0.009 0.000 0.255 206 A C 0.559 178.112 177.584 -0.052 0.000 1.274 206 A CA -0.366 51.729 52.037 0.096 0.000 0.920 206 A CB -0.132 18.964 19.000 0.160 0.000 1.033 206 A HN 0.855 nan 8.150 nan 0.000 0.516 207 E N 1.168 121.346 120.200 -0.037 0.000 2.343 207 E HA 0.467 4.812 4.350 -0.009 0.000 0.269 207 E C -0.041 176.539 176.600 -0.033 0.000 1.047 207 E CA -0.271 56.074 56.400 -0.092 0.000 0.874 207 E CB 0.457 30.140 29.700 -0.028 0.000 1.033 207 E HN 0.575 nan 8.360 nan 0.000 0.409 208 M N 1.757 121.332 119.600 -0.041 0.000 2.948 208 M HA 0.626 5.101 4.480 -0.009 0.000 0.278 208 M C -1.278 175.090 176.300 0.114 0.000 1.293 208 M CA -1.173 54.169 55.300 0.070 0.000 0.777 208 M CB 1.771 34.453 32.600 0.135 0.000 1.713 208 M HN 0.140 nan 8.290 nan 0.000 0.444 209 R N 1.525 122.114 120.500 0.148 0.000 2.480 209 R HA 0.639 4.973 4.340 -0.009 0.000 0.306 209 R C -1.569 174.811 176.300 0.134 0.000 0.958 209 R CA -0.801 55.371 56.100 0.120 0.000 0.861 209 R CB 1.425 31.762 30.300 0.062 0.000 1.171 209 R HN 0.758 nan 8.270 nan 0.000 0.445 210 L N 4.074 125.347 121.223 0.083 0.000 2.260 210 L HA 0.388 4.722 4.340 -0.009 0.000 0.289 210 L C -0.792 176.023 176.870 -0.092 0.000 1.057 210 L CA -0.030 54.814 54.840 0.006 0.000 0.811 210 L CB 0.406 42.411 42.059 -0.091 0.000 1.184 210 L HN 0.484 nan 8.230 nan 0.000 0.429 211 L N 4.883 126.068 121.223 -0.063 0.000 2.282 211 L HA 0.624 4.959 4.340 -0.009 0.000 0.288 211 L C -0.129 176.669 176.870 -0.121 0.000 1.033 211 L CA -0.316 54.454 54.840 -0.117 0.000 0.807 211 L CB 1.361 43.460 42.059 0.068 0.000 1.209 211 L HN 0.616 nan 8.230 nan 0.000 0.423 212 S N 3.834 119.444 115.700 -0.150 0.000 2.546 212 S HA 0.698 5.162 4.470 -0.009 0.000 0.274 212 S C -0.631 173.742 174.600 -0.378 0.000 1.121 212 S CA -0.587 57.426 58.200 -0.311 0.000 0.887 212 S CB 2.442 65.374 63.200 -0.447 0.000 1.094 212 S HN 0.390 nan 8.310 nan 0.000 0.474 213 I N 2.374 122.668 120.570 -0.460 0.000 2.466 213 I HA 0.364 4.528 4.170 -0.009 0.000 0.289 213 I C -1.545 174.307 176.117 -0.441 0.000 1.026 213 I CA -0.710 60.399 61.300 -0.318 0.000 1.078 213 I CB 1.367 39.315 38.000 -0.087 0.000 1.249 213 I HN 0.592 nan 8.210 nan 0.000 0.429 214 Y N 4.032 124.360 120.300 0.047 0.000 2.341 214 Y HA 0.397 4.943 4.550 -0.008 0.000 0.340 214 Y C 0.630 176.548 175.900 0.031 0.000 0.997 214 Y CA -0.431 57.692 58.100 0.038 0.000 1.149 214 Y CB 1.347 39.824 38.460 0.028 0.000 1.171 214 Y HN 0.390 nan 8.280 nan 0.000 0.494 215 T N 2.551 117.194 114.554 0.149 0.000 2.855 215 T HA 0.581 4.925 4.350 -0.009 0.000 0.281 215 T C 0.684 175.437 174.700 0.087 0.000 1.007 215 T CA 0.082 62.237 62.100 0.091 0.000 1.009 215 T CB 1.419 70.321 68.868 0.057 0.000 0.983 215 T HN 1.058 nan 8.240 nan 0.000 0.455 216 G N 2.748 111.583 108.800 0.059 0.000 2.583 216 G HA2 -0.244 3.710 3.960 -0.009 0.000 0.292 216 G HA3 -0.244 3.710 3.960 -0.009 0.000 0.292 216 G C 0.188 175.115 174.900 0.045 0.000 1.203 216 G CA 0.658 45.784 45.100 0.043 0.000 0.987 216 G HN 0.899 nan 8.290 nan 0.000 0.554 217 E N 0.330 120.551 120.200 0.036 0.000 2.921 217 E HA 0.270 4.615 4.350 -0.009 0.000 0.203 217 E C -0.043 176.569 176.600 0.020 0.000 0.975 217 E CA -0.302 56.111 56.400 0.021 0.000 1.225 217 E CB 0.067 29.772 29.700 0.008 0.000 1.048 217 E HN 0.475 nan 8.360 nan 0.000 0.477 218 N N 1.621 120.348 118.700 0.045 0.000 2.482 218 N HA 0.473 5.207 4.740 -0.009 0.000 0.279 218 N C -0.869 174.688 175.510 0.078 0.000 1.182 218 N CA -0.379 52.699 53.050 0.046 0.000 0.969 218 N CB 1.474 39.989 38.487 0.047 0.000 1.201 218 N HN 0.120 nan 8.380 nan 0.000 0.523 219 M N 1.237 120.873 119.600 0.061 0.000 2.149 219 M HA 0.327 4.802 4.480 -0.009 0.000 0.273 219 M C -1.523 174.825 176.300 0.081 0.000 0.972 219 M CA -0.657 54.696 55.300 0.087 0.000 0.984 219 M CB 1.150 33.752 32.600 0.003 0.000 1.699 219 M HN 0.519 nan 8.290 nan 0.000 0.462 220 R N 4.920 125.496 120.500 0.128 0.000 2.346 220 R HA 0.787 5.121 4.340 -0.009 0.000 0.311 220 R C -1.831 174.544 176.300 0.125 0.000 0.983 220 R CA -0.297 55.855 56.100 0.087 0.000 0.880 220 R CB 1.013 31.340 30.300 0.045 0.000 1.100 220 R HN 0.792 nan 8.270 nan 0.000 0.453 221 L N 2.473 123.758 121.223 0.104 0.000 2.303 221 L HA 0.658 4.992 4.340 -0.009 0.000 0.266 221 L C -0.253 176.742 176.870 0.209 0.000 1.011 221 L CA -1.135 53.799 54.840 0.158 0.000 0.818 221 L CB 2.357 44.511 42.059 0.159 0.000 1.326 221 L HN 0.825 nan 8.230 nan 0.000 0.435 222 T N -2.012 112.653 114.554 0.185 0.000 2.916 222 T HA 0.437 4.781 4.350 -0.009 0.000 0.298 222 T C -0.630 173.936 174.700 -0.222 0.000 1.031 222 T CA -0.912 61.221 62.100 0.054 0.000 0.993 222 T CB 2.090 70.955 68.868 -0.004 0.000 1.045 222 T HN 0.564 nan 8.240 nan 0.000 0.454 223 R N 1.388 121.577 120.500 -0.518 0.000 2.490 223 R HA 0.578 4.912 4.340 -0.009 0.000 0.280 223 R C -0.860 175.127 176.300 -0.522 0.000 1.077 223 R CA -0.557 54.942 56.100 -1.001 0.000 1.065 223 R CB 1.002 30.753 30.300 -0.916 0.000 1.003 223 R HN 0.617 nan 8.270 nan 0.000 0.470 224 V N 4.608 124.188 119.914 -0.556 0.000 2.444 224 V HA 0.458 4.572 4.120 -0.009 0.000 0.294 224 V C -0.394 175.633 176.094 -0.111 0.000 1.022 224 V CA -0.188 61.912 62.300 -0.333 0.000 0.850 224 V CB 1.747 33.286 31.823 -0.474 0.000 0.992 224 V HN 1.033 nan 8.190 nan 0.000 0.426 225 T N 2.602 117.089 114.554 -0.112 0.000 2.938 225 T HA 0.404 4.748 4.350 -0.009 0.000 0.285 225 T C 0.914 175.141 174.700 -0.789 0.000 1.028 225 T CA -0.362 61.607 62.100 -0.219 0.000 1.005 225 T CB 1.637 70.389 68.868 -0.192 0.000 1.157 225 T HN 0.678 nan 8.240 nan 0.000 0.550 226 K N 0.252 119.863 120.400 -1.314 0.000 2.147 226 K HA -0.130 4.184 4.320 -0.009 0.000 0.205 226 K C 2.236 178.468 176.600 -0.614 0.000 1.049 226 K CA 1.770 57.157 56.287 -1.500 0.000 0.936 226 K CB -0.557 31.188 32.500 -1.259 0.000 0.722 226 K HN 0.733 nan 8.250 nan 0.000 0.446 227 S N 0.686 116.149 115.700 -0.394 0.000 2.402 227 S HA -0.121 4.343 4.470 -0.009 0.000 0.229 227 S C 1.430 175.938 174.600 -0.155 0.000 1.021 227 S CA 1.144 59.218 58.200 -0.210 0.000 0.974 227 S CB -0.173 62.936 63.200 -0.151 0.000 0.800 227 S HN 0.275 nan 8.310 nan 0.000 0.484 228 D N 2.455 122.755 120.400 -0.167 0.000 2.117 228 D HA 0.065 4.699 4.640 -0.009 0.000 0.198 228 D C 2.306 178.634 176.300 0.047 0.000 0.982 228 D CA 1.367 55.317 54.000 -0.084 0.000 0.828 228 D CB -0.598 40.188 40.800 -0.023 0.000 0.967 228 D HN 0.537 nan 8.370 nan 0.000 0.464 229 A N 0.834 123.669 122.820 0.025 0.000 1.940 229 A HA -0.142 4.172 4.320 -0.009 0.000 0.219 229 A C 2.523 180.196 177.584 0.148 0.000 1.176 229 A CA 1.155 53.294 52.037 0.170 0.000 0.631 229 A CB -0.688 18.342 19.000 0.049 0.000 0.814 229 A HN 0.150 nan 8.150 nan 0.000 0.446 230 V N 0.837 120.768 119.914 0.029 0.000 2.515 230 V HA -0.234 3.880 4.120 -0.009 0.000 0.250 230 V C 2.384 178.529 176.094 0.086 0.000 1.058 230 V CA 2.002 64.330 62.300 0.048 0.000 1.064 230 V CB -0.941 30.876 31.823 -0.010 0.000 0.675 230 V HN 0.760 nan 8.190 nan 0.000 0.461 231 N N -0.626 118.110 118.700 0.060 0.000 2.135 231 N HA -0.181 4.554 4.740 -0.009 0.000 0.186 231 N C 2.039 177.671 175.510 0.204 0.000 1.027 231 N CA 1.426 54.519 53.050 0.072 0.000 0.849 231 N CB -0.152 38.327 38.487 -0.014 0.000 1.002 231 N HN 0.531 nan 8.380 nan 0.000 0.425 232 Y N 1.489 121.902 120.300 0.188 0.000 2.165 232 Y HA -0.221 4.324 4.550 -0.009 0.000 0.286 232 Y C 2.716 178.746 175.900 0.216 0.000 1.155 232 Y CA 1.651 59.846 58.100 0.158 0.000 1.164 232 Y CB -0.176 38.231 38.460 -0.088 0.000 0.978 232 Y HN 0.263 nan 8.280 nan 0.000 0.513 233 E N 0.598 121.000 120.200 0.336 0.000 2.058 233 E HA -0.244 4.100 4.350 -0.009 0.000 0.194 233 E C 1.920 178.691 176.600 0.284 0.000 0.997 233 E CA 1.539 58.084 56.400 0.241 0.000 0.801 233 E CB -0.024 29.758 29.700 0.136 0.000 0.746 233 E HN 0.423 nan 8.360 nan 0.000 0.450 234 K N -0.037 120.516 120.400 0.255 0.000 2.103 234 K HA -0.076 4.238 4.320 -0.009 0.000 0.204 234 K C 2.213 178.986 176.600 0.287 0.000 1.052 234 K CA 0.740 57.185 56.287 0.263 0.000 0.945 234 K CB 0.058 32.653 32.500 0.159 0.000 0.722 234 K HN -0.008 nan 8.250 nan 0.000 0.443 235 K N 0.437 120.997 120.400 0.268 0.000 2.031 235 K HA 0.035 4.349 4.320 -0.009 0.000 0.205 235 K C 2.033 178.806 176.600 0.288 0.000 1.049 235 K CA 0.968 57.379 56.287 0.207 0.000 0.939 235 K CB -0.082 32.459 32.500 0.069 0.000 0.717 235 K HN 0.117 nan 8.250 nan 0.000 0.438 236 M N -0.364 119.472 119.600 0.394 0.000 2.296 236 M HA -0.103 4.371 4.480 -0.009 0.000 0.265 236 M C 2.104 178.583 176.300 0.297 0.000 1.064 236 M CA 1.154 56.653 55.300 0.333 0.000 1.109 236 M CB -0.909 31.898 32.600 0.344 0.000 1.396 236 M HN 0.123 nan 8.290 nan 0.000 0.430 237 Y N -0.324 120.127 120.300 0.252 0.000 2.200 237 Y HA -0.320 4.224 4.550 -0.010 0.000 0.290 237 Y C 2.667 178.701 175.900 0.223 0.000 1.137 237 Y CA 1.631 59.899 58.100 0.279 0.000 1.163 237 Y CB -0.265 38.384 38.460 0.315 0.000 0.988 237 Y HN 0.223 nan 8.280 nan 0.000 0.518 238 Y N -0.147 120.165 120.300 0.021 0.000 2.163 238 Y HA -0.278 4.266 4.550 -0.010 0.000 0.288 238 Y C 2.217 178.053 175.900 -0.107 0.000 1.136 238 Y CA 1.608 59.661 58.100 -0.077 0.000 1.147 238 Y CB -0.588 37.863 38.460 -0.016 0.000 0.987 238 Y HN 0.226 nan 8.280 nan 0.000 0.509 239 L N 1.409 122.484 121.223 -0.247 0.000 2.013 239 L HA -0.285 4.049 4.340 -0.009 0.000 0.212 239 L C 1.883 178.541 176.870 -0.354 0.000 1.073 239 L CA 2.266 56.917 54.840 -0.315 0.000 0.753 239 L CB -1.033 40.991 42.059 -0.059 0.000 0.890 239 L HN 0.285 nan 8.230 nan 0.000 0.432 240 N N -0.229 118.325 118.700 -0.244 0.000 2.135 240 N HA -0.189 4.545 4.740 -0.009 0.000 0.186 240 N C 1.883 177.166 175.510 -0.377 0.000 1.027 240 N CA 1.469 54.333 53.050 -0.310 0.000 0.849 240 N CB -0.302 38.039 38.487 -0.244 0.000 1.002 240 N HN 0.289 nan 8.380 nan 0.000 0.425 241 K N 0.639 120.825 120.400 -0.357 0.000 2.057 241 K HA 0.054 4.368 4.320 -0.009 0.000 0.206 241 K C 1.554 178.002 176.600 -0.253 0.000 1.050 241 K CA 0.936 57.063 56.287 -0.268 0.000 0.935 241 K CB 0.051 32.259 32.500 -0.488 0.000 0.715 241 K HN 0.018 nan 8.250 nan 0.000 0.439 242 I N -0.637 119.715 120.570 -0.363 0.000 2.962 242 I HA -0.027 4.138 4.170 -0.009 0.000 0.246 242 I C 2.142 178.015 176.117 -0.407 0.000 1.091 242 I CA 0.478 61.575 61.300 -0.338 0.000 1.469 242 I CB -1.133 36.668 38.000 -0.332 0.000 1.324 242 I HN -0.121 nan 8.210 nan 0.000 0.461 243 V N 1.871 121.414 119.914 -0.619 0.000 2.231 243 V HA -0.258 3.857 4.120 -0.009 0.000 0.248 243 V C 2.524 178.141 176.094 -0.796 0.000 1.054 243 V CA 1.911 63.788 62.300 -0.706 0.000 1.015 243 V CB -0.932 30.413 31.823 -0.795 0.000 0.638 243 V HN 0.364 nan 8.190 nan 0.000 0.444 244 R N 0.495 120.592 120.500 -0.671 0.000 2.328 244 R HA -0.029 4.305 4.340 -0.009 0.000 0.207 244 R C 1.146 177.342 176.300 -0.175 0.000 1.056 244 R CA 0.664 56.515 56.100 -0.415 0.000 1.016 244 R CB -0.273 29.865 30.300 -0.270 0.000 0.872 244 R HN 0.521 nan 8.270 nan 0.000 0.471 245 N N 0.589 119.171 118.700 -0.197 0.000 2.251 245 N HA 0.032 4.766 4.740 -0.009 0.000 0.217 245 N C -0.557 174.917 175.510 -0.060 0.000 1.124 245 N CA 0.286 53.279 53.050 -0.095 0.000 0.843 245 N CB 0.579 39.008 38.487 -0.097 0.000 1.024 245 N HN -0.026 nan 8.380 nan 0.000 0.501 246 K N 0.779 121.144 120.400 -0.059 0.000 2.130 246 K HA 0.369 4.683 4.320 -0.009 0.000 0.268 246 K C -0.255 176.371 176.600 0.043 0.000 0.983 246 K CA -0.629 55.644 56.287 -0.023 0.000 0.893 246 K CB 2.416 34.880 32.500 -0.059 0.000 1.066 246 K HN -0.282 nan 8.250 nan 0.000 0.450 247 V N 3.184 123.106 119.914 0.014 0.000 2.328 247 V HA 0.118 4.232 4.120 -0.009 0.000 0.278 247 V C -0.015 176.062 176.094 -0.028 0.000 1.021 247 V CA -0.922 61.390 62.300 0.021 0.000 0.838 247 V CB 1.391 33.224 31.823 0.016 0.000 0.999 247 V HN 0.392 nan 8.190 nan 0.000 0.447 248 V N 6.734 126.607 119.914 -0.067 0.000 2.287 248 V HA 0.011 4.125 4.120 -0.009 0.000 0.246 248 V C 1.514 177.545 176.094 -0.105 0.000 1.165 248 V CA 0.407 62.582 62.300 -0.208 0.000 1.088 248 V CB 0.559 32.007 31.823 -0.624 0.000 1.242 248 V HN 0.860 nan 8.190 nan 0.000 0.497 249 V N 2.716 122.583 119.914 -0.079 0.000 2.594 249 V HA -0.230 3.885 4.120 -0.009 0.000 0.253 249 V C 1.712 177.775 176.094 -0.051 0.000 1.069 249 V CA 2.258 64.528 62.300 -0.051 0.000 1.082 249 V CB -1.204 30.594 31.823 -0.042 0.000 0.680 249 V HN 0.939 nan 8.190 nan 0.000 0.469 250 N N -0.958 117.700 118.700 -0.069 0.000 2.461 250 N HA 0.001 4.735 4.740 -0.009 0.000 0.188 250 N C 0.555 176.064 175.510 -0.002 0.000 1.134 250 N CA -0.165 52.859 53.050 -0.043 0.000 0.878 250 N CB -0.172 38.289 38.487 -0.043 0.000 0.972 250 N HN 0.530 nan 8.380 nan 0.000 0.456 251 F N 2.403 122.213 119.950 -0.233 0.000 2.423 251 F HA 0.257 4.778 4.527 -0.009 0.000 0.356 251 F C -0.316 175.432 175.800 -0.087 0.000 1.170 251 F CA -2.074 55.793 58.000 -0.221 0.000 1.163 251 F CB -0.057 38.701 39.000 -0.403 0.000 1.318 251 F HN -0.033 nan 8.300 nan 0.000 0.569 252 D N 5.699 125.942 120.400 -0.262 0.000 2.383 252 D HA 0.153 4.787 4.640 -0.009 0.000 0.245 252 D C -1.372 174.667 176.300 -0.434 0.000 1.263 252 D CA 0.776 54.609 54.000 -0.277 0.000 0.936 252 D CB -0.264 40.459 40.800 -0.129 0.000 1.053 252 D HN 0.558 nan 8.370 nan 0.000 0.507 253 Y N 2.471 122.345 120.300 -0.710 0.000 2.604 253 Y HA 0.259 4.804 4.550 -0.009 0.000 0.331 253 Y C -2.018 173.644 175.900 -0.398 0.000 1.158 253 Y CA -1.696 56.003 58.100 -0.668 0.000 1.056 253 Y CB 1.639 39.297 38.460 -1.337 0.000 1.330 253 Y HN 0.190 nan 8.280 nan 0.000 0.457 254 P HA -0.170 nan 4.420 nan 0.000 0.216 254 P C -0.792 176.338 177.300 -0.283 0.000 1.154 254 P CA 1.690 64.524 63.100 -0.444 0.000 0.865 254 P CB 0.166 31.538 31.700 -0.548 0.000 0.789 255 N N -1.272 117.311 118.700 -0.194 0.000 2.407 255 N HA 0.152 4.886 4.740 -0.009 0.000 0.277 255 N C 0.198 175.778 175.510 0.117 0.000 0.995 255 N CA -0.346 52.593 53.050 -0.185 0.000 0.903 255 N CB 0.730 38.770 38.487 -0.744 0.000 1.218 255 N HN -0.137 nan 8.380 nan 0.000 0.487 256 Q N 0.925 120.789 119.800 0.107 0.000 2.280 256 Q HA 0.104 4.438 4.340 -0.009 0.000 0.201 256 Q C -0.527 175.639 176.000 0.277 0.000 0.890 256 Q CA 0.090 56.053 55.803 0.266 0.000 0.947 256 Q CB 0.492 29.294 28.738 0.107 0.000 1.081 256 Q HN 0.621 nan 8.270 nan 0.000 0.502 257 E N -0.024 120.342 120.200 0.277 0.000 2.415 257 E HA -0.120 4.224 4.350 -0.009 0.000 0.262 257 E C 0.143 176.922 176.600 0.298 0.000 1.038 257 E CA 0.011 56.585 56.400 0.289 0.000 0.921 257 E CB 0.361 30.290 29.700 0.382 0.000 0.950 257 E HN 0.155 nan 8.360 nan 0.000 0.438 258 Y N 2.825 123.179 120.300 0.090 0.000 2.102 258 Y HA -0.354 4.190 4.550 -0.010 0.000 0.280 258 Y C 1.456 177.367 175.900 0.019 0.000 1.178 258 Y CA 2.356 60.479 58.100 0.038 0.000 1.146 258 Y CB 0.066 38.489 38.460 -0.063 0.000 0.968 258 Y HN 0.636 nan 8.280 nan 0.000 0.504 259 D N -1.111 119.273 120.400 -0.027 0.000 2.182 259 D HA -0.206 4.429 4.640 -0.009 0.000 0.201 259 D C 1.776 177.825 176.300 -0.418 0.000 0.986 259 D CA 1.638 55.370 54.000 -0.446 0.000 0.847 259 D CB -0.449 39.723 40.800 -1.047 0.000 0.942 259 D HN 0.508 nan 8.370 nan 0.000 0.467 260 Y N -1.012 119.295 120.300 0.013 0.000 2.337 260 Y HA -0.024 4.520 4.550 -0.009 0.000 0.293 260 Y C 1.973 177.913 175.900 0.067 0.000 1.123 260 Y CA 0.205 58.447 58.100 0.235 0.000 1.201 260 Y CB -0.243 38.478 38.460 0.435 0.000 1.011 260 Y HN -0.069 nan 8.280 nan 0.000 0.545 261 F N 0.083 119.878 119.950 -0.259 0.000 2.146 261 F HA -0.185 4.337 4.527 -0.009 0.000 0.298 261 F C 2.551 178.061 175.800 -0.483 0.000 1.096 261 F CA 1.878 59.333 58.000 -0.909 0.000 1.275 261 F CB -0.936 37.473 39.000 -0.984 0.000 1.008 261 F HN 0.182 nan 8.300 nan 0.000 0.480 262 H N -0.664 117.972 119.070 -0.723 0.000 2.326 262 H HA -0.203 4.348 4.556 -0.010 0.000 0.301 262 H C 2.433 177.562 175.328 -0.332 0.000 1.081 262 H CA 1.487 57.130 56.048 -0.675 0.000 1.334 262 H CB -0.097 29.280 29.762 -0.640 0.000 1.385 262 H HN 0.387 nan 8.280 nan 0.000 0.504 263 M N -0.013 119.502 119.600 -0.141 0.000 2.108 263 M HA -0.251 4.223 4.480 -0.009 0.000 0.261 263 M C 2.077 178.379 176.300 0.004 0.000 1.066 263 M CA 1.816 57.089 55.300 -0.045 0.000 1.107 263 M CB -0.340 32.362 32.600 0.171 0.000 1.356 263 M HN 0.396 nan 8.290 nan 0.000 0.406 264 Y N 0.419 120.653 120.300 -0.110 0.000 2.097 264 Y HA -0.295 4.250 4.550 -0.010 0.000 0.282 264 Y C 1.657 177.447 175.900 -0.183 0.000 1.152 264 Y CA 2.369 60.380 58.100 -0.150 0.000 1.136 264 Y CB -0.605 37.760 38.460 -0.159 0.000 0.975 264 Y HN 0.235 nan 8.280 nan 0.000 0.498 265 F N -0.331 119.557 119.950 -0.102 0.000 2.202 265 F HA -0.298 4.223 4.527 -0.010 0.000 0.301 265 F C 2.325 178.030 175.800 -0.158 0.000 1.082 265 F CA 1.614 59.522 58.000 -0.153 0.000 1.313 265 F CB -0.293 38.537 39.000 -0.283 0.000 1.024 265 F HN 0.123 nan 8.300 nan 0.000 0.495 266 M N -0.889 118.665 119.600 -0.077 0.000 2.236 266 M HA -0.135 4.339 4.480 -0.009 0.000 0.266 266 M C 2.092 178.403 176.300 0.019 0.000 1.070 266 M CA 1.321 56.531 55.300 -0.150 0.000 1.137 266 M CB -0.430 31.970 32.600 -0.334 0.000 1.378 266 M HN 0.145 nan 8.290 nan 0.000 0.426 267 L N 0.355 121.530 121.223 -0.081 0.000 2.291 267 L HA -0.120 4.214 4.340 -0.009 0.000 0.214 267 L C 2.625 179.377 176.870 -0.196 0.000 1.120 267 L CA 0.824 55.602 54.840 -0.103 0.000 0.799 267 L CB -0.588 41.403 42.059 -0.113 0.000 0.925 267 L HN 0.395 nan 8.230 nan 0.000 0.446 268 R N -0.118 120.194 120.500 -0.314 0.000 2.285 268 R HA -0.098 4.236 4.340 -0.009 0.000 0.213 268 R C 1.745 177.916 176.300 -0.215 0.000 1.068 268 R CA 1.512 57.399 56.100 -0.356 0.000 1.004 268 R CB -0.763 29.241 30.300 -0.493 0.000 0.873 268 R HN 0.321 nan 8.270 nan 0.000 0.467 269 T N -2.117 112.375 114.554 -0.104 0.000 3.081 269 T HA 0.203 4.547 4.350 -0.009 0.000 0.250 269 T C 0.695 175.243 174.700 -0.252 0.000 1.100 269 T CA -0.345 61.693 62.100 -0.104 0.000 1.038 269 T CB 0.145 69.086 68.868 0.122 0.000 0.962 269 T HN -0.016 nan 8.240 nan 0.000 0.516 270 V N 2.346 122.172 119.914 -0.147 0.000 2.686 270 V HA 0.289 4.403 4.120 -0.009 0.000 0.295 270 V C -0.368 175.621 176.094 -0.176 0.000 1.055 270 V CA -0.867 61.398 62.300 -0.060 0.000 1.050 270 V CB -0.048 31.777 31.823 0.004 0.000 0.984 270 V HN 0.405 nan 8.190 nan 0.000 0.482 271 Y N 2.317 122.720 120.300 0.173 0.000 2.313 271 Y HA 0.524 5.068 4.550 -0.010 0.000 0.332 271 Y C 0.432 176.432 175.900 0.167 0.000 1.071 271 Y CA -0.348 57.840 58.100 0.148 0.000 1.169 271 Y CB 1.247 39.787 38.460 0.135 0.000 1.192 271 Y HN 0.567 nan 8.280 nan 0.000 0.487 272 C N 2.644 122.090 119.300 0.243 0.000 2.779 272 C HA 0.315 4.769 4.460 -0.009 0.000 0.314 272 C C 1.377 176.444 174.990 0.127 0.000 1.231 272 C CA -0.701 58.444 59.018 0.211 0.000 1.652 272 C CB 1.680 29.595 27.740 0.291 0.000 2.198 272 C HN 0.945 nan 8.230 nan 0.000 0.483 273 N N 0.850 119.583 118.700 0.055 0.000 2.173 273 N HA -0.019 4.716 4.740 -0.009 0.000 0.184 273 N C 0.412 175.875 175.510 -0.077 0.000 1.025 273 N CA 0.786 53.830 53.050 -0.009 0.000 0.852 273 N CB -0.080 38.390 38.487 -0.028 0.000 0.998 273 N HN 0.596 nan 8.380 nan 0.000 0.427 274 K N 1.526 121.823 120.400 -0.172 0.000 2.448 274 K HA 0.038 4.353 4.320 -0.009 0.000 0.278 274 K C -0.640 175.615 176.600 -0.574 0.000 1.009 274 K CA 0.331 56.342 56.287 -0.460 0.000 0.995 274 K CB 0.498 32.530 32.500 -0.781 0.000 0.917 274 K HN -0.077 nan 8.250 nan 0.000 0.481 275 T N 4.702 118.945 114.554 -0.517 0.000 2.806 275 T HA 0.340 4.685 4.350 -0.009 0.000 0.290 275 T C -0.638 173.730 174.700 -0.554 0.000 0.966 275 T CA -0.211 61.689 62.100 -0.333 0.000 1.060 275 T CB 0.145 68.910 68.868 -0.172 0.000 0.927 275 T HN 0.296 nan 8.240 nan 0.000 0.485 276 F N 3.098 123.004 119.950 -0.074 0.000 2.522 276 F HA 0.393 4.914 4.527 -0.009 0.000 0.324 276 F C -0.935 174.849 175.800 -0.026 0.000 1.077 276 F CA -2.212 55.753 58.000 -0.058 0.000 0.944 276 F CB 1.341 40.303 39.000 -0.062 0.000 1.175 276 F HN 0.384 nan 8.300 nan 0.000 0.468 277 P HA 0.001 nan 4.420 nan 0.000 0.222 277 P C 0.050 177.412 177.300 0.104 0.000 1.153 277 P CA 0.952 64.108 63.100 0.094 0.000 0.798 277 P CB 0.240 31.984 31.700 0.074 0.000 0.796 278 T N -5.714 108.922 114.554 0.136 0.000 2.864 278 T HA 0.350 4.694 4.350 -0.009 0.000 0.299 278 T C 0.842 175.587 174.700 0.075 0.000 1.166 278 T CA -0.396 61.766 62.100 0.102 0.000 1.007 278 T CB 1.389 70.318 68.868 0.102 0.000 1.219 278 T HN -0.311 nan 8.240 nan 0.000 0.506 279 T N 0.447 115.028 114.554 0.044 0.000 2.821 279 T HA -0.026 4.319 4.350 -0.009 0.000 0.267 279 T C 1.792 176.472 174.700 -0.034 0.000 1.046 279 T CA 1.404 63.476 62.100 -0.046 0.000 1.139 279 T CB -0.321 68.522 68.868 -0.041 0.000 0.871 279 T HN 0.721 nan 8.240 nan 0.000 0.454 280 K N 1.074 121.568 120.400 0.157 0.000 2.103 280 K HA -0.071 4.243 4.320 -0.009 0.000 0.207 280 K C 2.396 179.094 176.600 0.164 0.000 1.048 280 K CA 1.295 57.762 56.287 0.300 0.000 0.930 280 K CB -0.255 32.412 32.500 0.278 0.000 0.716 280 K HN 0.298 nan 8.250 nan 0.000 0.444 281 A N 1.292 124.157 122.820 0.075 0.000 1.929 281 A HA -0.149 4.166 4.320 -0.009 0.000 0.216 281 A C 2.014 179.432 177.584 -0.277 0.000 1.176 281 A CA 1.496 53.569 52.037 0.060 0.000 0.628 281 A CB -0.363 18.771 19.000 0.222 0.000 0.816 281 A HN 0.357 nan 8.150 nan 0.000 0.444 282 K N -0.139 119.869 120.400 -0.654 0.000 2.001 282 K HA -0.084 4.230 4.320 -0.009 0.000 0.208 282 K C 1.831 178.139 176.600 -0.486 0.000 1.048 282 K CA 1.633 57.165 56.287 -1.258 0.000 0.932 282 K CB -0.295 31.682 32.500 -0.872 0.000 0.715 282 K HN 0.197 nan 8.250 nan 0.000 0.437 283 V N 1.973 121.715 119.914 -0.287 0.000 2.287 283 V HA -0.281 3.834 4.120 -0.009 0.000 0.248 283 V C 2.408 178.562 176.094 0.099 0.000 1.053 283 V CA 1.734 63.948 62.300 -0.144 0.000 1.027 283 V CB -0.440 31.166 31.823 -0.362 0.000 0.646 283 V HN 0.335 nan 8.190 nan 0.000 0.447 284 L N -1.322 120.019 121.223 0.197 0.000 2.042 284 L HA -0.227 4.107 4.340 -0.009 0.000 0.210 284 L C 2.346 179.298 176.870 0.136 0.000 1.076 284 L CA 2.015 56.972 54.840 0.195 0.000 0.749 284 L CB -0.545 41.581 42.059 0.113 0.000 0.893 284 L HN 0.360 nan 8.230 nan 0.000 0.432 285 F N 0.216 120.147 119.950 -0.031 0.000 2.075 285 F HA -0.251 4.270 4.527 -0.010 0.000 0.297 285 F C 2.207 178.043 175.800 0.060 0.000 1.113 285 F CA 1.618 59.634 58.000 0.028 0.000 1.218 285 F CB -0.141 38.871 39.000 0.019 0.000 0.984 285 F HN -0.135 nan 8.300 nan 0.000 0.472 286 L N -0.007 121.357 121.223 0.234 0.000 2.017 286 L HA -0.248 4.086 4.340 -0.009 0.000 0.208 286 L C 2.687 179.610 176.870 0.088 0.000 1.073 286 L CA 1.752 56.697 54.840 0.175 0.000 0.745 286 L CB -0.886 41.249 42.059 0.127 0.000 0.894 286 L HN 0.283 nan 8.230 nan 0.000 0.432 287 Q N -0.169 119.684 119.800 0.088 0.000 2.061 287 Q HA -0.283 4.052 4.340 -0.009 0.000 0.204 287 Q C 2.248 178.282 176.000 0.056 0.000 0.984 287 Q CA 1.931 57.789 55.803 0.093 0.000 0.846 287 Q CB -0.178 28.620 28.738 0.100 0.000 0.902 287 Q HN 0.465 nan 8.270 nan 0.000 0.421 288 Q N 0.271 120.063 119.800 -0.014 0.000 2.030 288 Q HA -0.173 4.162 4.340 -0.009 0.000 0.204 288 Q C 2.104 178.113 176.000 0.015 0.000 0.986 288 Q CA 2.179 57.962 55.803 -0.033 0.000 0.843 288 Q CB -0.612 28.072 28.738 -0.089 0.000 0.904 288 Q HN 0.333 nan 8.270 nan 0.000 0.420 289 S N 0.032 115.696 115.700 -0.060 0.000 2.365 289 S HA -0.156 4.308 4.470 -0.009 0.000 0.225 289 S C 2.185 176.880 174.600 0.158 0.000 1.039 289 S CA 1.516 59.732 58.200 0.027 0.000 1.033 289 S CB -0.379 62.831 63.200 0.016 0.000 0.887 289 S HN 0.465 nan 8.310 nan 0.000 0.447 290 I N -0.018 120.582 120.570 0.049 0.000 2.142 290 I HA -0.145 4.019 4.170 -0.009 0.000 0.240 290 I C 2.123 178.274 176.117 0.057 0.000 1.078 290 I CA 1.645 62.847 61.300 -0.162 0.000 1.343 290 I CB -0.472 37.429 38.000 -0.165 0.000 1.046 290 I HN 0.314 nan 8.210 nan 0.000 0.405 291 F N 0.607 120.519 119.950 -0.064 0.000 2.161 291 F HA -0.261 4.261 4.527 -0.009 0.000 0.300 291 F C 2.796 178.593 175.800 -0.006 0.000 1.089 291 F CA 1.369 59.351 58.000 -0.030 0.000 1.282 291 F CB -0.266 38.733 39.000 -0.001 0.000 1.010 291 F HN -0.032 nan 8.300 nan 0.000 0.485 292 R N 0.200 120.813 120.500 0.189 0.000 2.070 292 R HA -0.234 4.101 4.340 -0.009 0.000 0.233 292 R C 2.187 178.527 176.300 0.067 0.000 1.137 292 R CA 1.848 58.012 56.100 0.107 0.000 0.945 292 R CB -0.949 29.407 30.300 0.094 0.000 0.845 292 R HN 0.271 nan 8.270 nan 0.000 0.430 293 F N 0.867 120.816 119.950 -0.003 0.000 2.095 293 F HA -0.134 4.387 4.527 -0.010 0.000 0.298 293 F C 1.567 177.292 175.800 -0.126 0.000 1.104 293 F CA 1.622 59.615 58.000 -0.012 0.000 1.232 293 F CB -0.092 38.974 39.000 0.110 0.000 0.987 293 F HN 0.036 nan 8.300 nan 0.000 0.475 294 L N 0.163 121.357 121.223 -0.047 0.000 2.552 294 L HA -0.097 4.237 4.340 -0.009 0.000 0.227 294 L C 0.935 177.492 176.870 -0.521 0.000 1.146 294 L CA 1.008 55.670 54.840 -0.297 0.000 0.858 294 L CB -0.837 41.088 42.059 -0.224 0.000 0.969 294 L HN 0.431 nan 8.230 nan 0.000 0.451 295 N N 0.825 119.353 118.700 -0.287 0.000 2.816 295 N HA -0.188 4.547 4.740 -0.009 0.000 0.247 295 N C -0.374 175.156 175.510 0.033 0.000 1.100 295 N CA -0.167 52.782 53.050 -0.169 0.000 0.687 295 N CB -0.703 37.615 38.487 -0.282 0.000 1.003 295 N HN 0.273 nan 8.380 nan 0.000 0.554 296 I N 1.218 121.804 120.570 0.028 0.000 2.339 296 I HA 0.376 4.540 4.170 -0.009 0.000 0.290 296 I C -1.585 174.656 176.117 0.207 0.000 0.994 296 I CA -1.860 59.495 61.300 0.091 0.000 1.191 296 I CB 1.309 39.170 38.000 -0.231 0.000 1.343 296 I HN 0.023 nan 8.210 nan 0.000 0.458 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.202 63.100 0.170 0.000 0.800 297 P CB 0.000 31.778 31.700 0.130 0.000 0.726