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 1jte_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 ASSLKWRCPW 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 -0.005 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 D N 2.368 122.764 120.400 -0.006 0.000 2.767 2 D HA 0.399 5.031 4.640 -0.012 0.000 0.241 2 D C -0.490 175.799 176.300 -0.017 0.000 1.187 2 D CA 0.063 54.054 54.000 -0.014 0.000 0.999 2 D CB 0.302 41.089 40.800 -0.021 0.000 1.042 2 D HN 0.397 nan 8.370 nan 0.000 0.510 3 V N -0.140 119.764 119.914 -0.016 0.000 2.686 3 V HA 0.782 4.894 4.120 -0.012 0.000 0.295 3 V C -0.021 176.055 176.094 -0.030 0.000 1.057 3 V CA -0.421 61.866 62.300 -0.022 0.000 1.012 3 V CB 1.674 33.486 31.823 -0.018 0.000 1.006 3 V HN 0.029 nan 8.190 nan 0.000 0.477 4 V N 2.773 122.660 119.914 -0.044 0.000 3.264 4 V HA 0.637 4.750 4.120 -0.012 0.000 0.294 4 V C -0.454 175.592 176.094 -0.080 0.000 1.429 4 V CA -0.160 62.108 62.300 -0.053 0.000 1.053 4 V CB 2.834 34.626 31.823 -0.053 0.000 1.128 4 V HN 1.186 nan 8.190 nan 0.000 0.452 5 S N 3.254 118.911 115.700 -0.072 0.000 2.449 5 S HA 0.851 5.314 4.470 -0.012 0.000 0.310 5 S C -1.044 173.501 174.600 -0.091 0.000 1.096 5 S CA -0.340 57.809 58.200 -0.086 0.000 1.095 5 S CB 1.247 64.419 63.200 -0.046 0.000 1.007 5 S HN 0.538 nan 8.310 nan 0.000 0.474 6 L N 2.659 123.798 121.223 -0.141 0.000 2.431 6 L HA 0.458 4.791 4.340 -0.012 0.000 0.266 6 L C 0.379 177.271 176.870 0.036 0.000 0.978 6 L CA -0.363 54.430 54.840 -0.078 0.000 0.822 6 L CB 1.994 44.000 42.059 -0.089 0.000 1.310 6 L HN 0.461 nan 8.230 nan 0.000 0.409 7 D N 1.288 121.730 120.400 0.070 0.000 2.084 7 D HA -0.035 4.598 4.640 -0.012 0.000 0.196 7 D C -0.035 176.387 176.300 0.203 0.000 0.985 7 D CA 1.545 55.625 54.000 0.133 0.000 0.826 7 D CB 0.274 41.115 40.800 0.068 0.000 0.978 7 D HN 0.436 nan 8.370 nan 0.000 0.456 8 K N -1.079 119.303 120.400 -0.029 0.000 2.555 8 K HA 0.520 4.833 4.320 -0.012 0.000 0.279 8 K C -2.880 173.329 176.600 -0.653 0.000 0.986 8 K CA -1.751 54.174 56.287 -0.603 0.000 0.880 8 K CB 0.748 32.919 32.500 -0.549 0.000 1.474 8 K HN -0.224 nan 8.250 nan 0.000 0.433 9 P HA 0.372 nan 4.420 nan 0.000 0.280 9 P C -0.868 176.072 177.300 -0.599 0.000 1.272 9 P CA -0.565 62.029 63.100 -0.844 0.000 0.819 9 P CB 0.376 31.307 31.700 -1.283 0.000 1.122 10 F N 0.979 120.767 119.950 -0.270 0.000 2.494 10 F HA 0.115 4.636 4.527 -0.012 0.000 0.369 10 F C 1.891 177.433 175.800 -0.430 0.000 1.098 10 F CA 0.078 57.938 58.000 -0.234 0.000 1.154 10 F CB -0.114 38.817 39.000 -0.114 0.000 1.103 10 F HN 0.066 nan 8.300 nan 0.000 0.549 11 M N 2.668 122.164 119.600 -0.173 0.000 2.394 11 M HA 0.063 4.536 4.480 -0.012 0.000 0.266 11 M C -0.365 175.608 176.300 -0.545 0.000 1.098 11 M CA 0.876 55.934 55.300 -0.403 0.000 1.149 11 M CB -0.377 32.016 32.600 -0.344 0.000 1.369 11 M HN 0.375 nan 8.290 nan 0.000 0.450 12 Y N -2.109 118.244 120.300 0.090 0.000 2.512 12 Y HA 0.212 4.754 4.550 -0.013 0.000 0.348 12 Y C 0.845 176.811 175.900 0.111 0.000 0.990 12 Y CA -1.149 57.032 58.100 0.136 0.000 1.033 12 Y CB 0.975 39.516 38.460 0.135 0.000 1.259 12 Y HN -0.043 nan 8.280 nan 0.000 0.461 13 F N 1.548 121.615 119.950 0.196 0.000 2.085 13 F HA -0.309 4.213 4.527 -0.010 0.000 0.299 13 F C 1.679 177.486 175.800 0.011 0.000 1.096 13 F CA 2.270 60.328 58.000 0.096 0.000 1.227 13 F CB 0.190 39.292 39.000 0.170 0.000 0.983 13 F HN 0.657 nan 8.300 nan 0.000 0.482 14 E N 0.271 120.479 120.200 0.013 0.000 2.331 14 E HA -0.193 4.150 4.350 -0.012 0.000 0.199 14 E C 1.826 178.315 176.600 -0.185 0.000 1.008 14 E CA 1.407 57.737 56.400 -0.117 0.000 0.843 14 E CB -0.330 29.396 29.700 0.042 0.000 0.761 14 E HN 0.625 nan 8.360 nan 0.000 0.507 15 E N 0.031 120.149 120.200 -0.137 0.000 2.299 15 E HA 0.012 4.354 4.350 -0.012 0.000 0.193 15 E C 0.133 176.490 176.600 -0.406 0.000 0.998 15 E CA -0.061 56.285 56.400 -0.090 0.000 0.851 15 E CB 0.080 29.864 29.700 0.140 0.000 0.795 15 E HN 0.289 nan 8.360 nan 0.000 0.492 16 I N 3.892 123.991 120.570 -0.785 0.000 2.769 16 I HA -0.105 4.058 4.170 -0.012 0.000 0.285 16 I C 0.439 176.159 176.117 -0.661 0.000 1.173 16 I CA 0.038 60.636 61.300 -1.170 0.000 1.389 16 I CB 0.149 37.618 38.000 -0.884 0.000 1.404 16 I HN 0.060 nan 8.210 nan 0.000 0.544 17 D N 4.808 124.921 120.400 -0.479 0.000 2.434 17 D HA 0.091 4.724 4.640 -0.012 0.000 0.232 17 D C 0.015 176.110 176.300 -0.342 0.000 1.166 17 D CA -0.048 53.805 54.000 -0.245 0.000 0.830 17 D CB -0.017 40.766 40.800 -0.028 0.000 0.960 17 D HN 0.358 nan 8.370 nan 0.000 0.497 18 N N 0.120 118.487 118.700 -0.556 0.000 3.043 18 N HA 0.146 4.879 4.740 -0.012 0.000 0.243 18 N C -1.691 173.395 175.510 -0.707 0.000 1.347 18 N CA -0.421 52.150 53.050 -0.799 0.000 0.896 18 N CB 2.017 39.687 38.487 -1.360 0.000 1.501 18 N HN 0.284 nan 8.380 nan 0.000 0.504 19 E N 0.829 120.776 120.200 -0.421 0.000 2.433 19 E HA 0.688 5.031 4.350 -0.012 0.000 0.273 19 E C -1.179 175.457 176.600 0.060 0.000 0.950 19 E CA -0.818 55.535 56.400 -0.078 0.000 0.796 19 E CB 2.579 32.263 29.700 -0.027 0.000 1.330 19 E HN 0.356 nan 8.360 nan 0.000 0.455 20 L N 0.928 122.288 121.223 0.228 0.000 2.472 20 L HA 0.316 4.649 4.340 -0.012 0.000 0.260 20 L C -1.439 175.605 176.870 0.289 0.000 0.963 20 L CA -1.140 53.872 54.840 0.286 0.000 0.829 20 L CB 2.468 44.786 42.059 0.432 0.000 1.348 20 L HN 0.621 nan 8.230 nan 0.000 0.408 21 D N 1.857 122.357 120.400 0.167 0.000 2.417 21 D HA 0.038 4.670 4.640 -0.012 0.000 0.250 21 D C -0.441 175.800 176.300 -0.099 0.000 1.166 21 D CA 0.333 54.367 54.000 0.056 0.000 0.881 21 D CB 0.578 41.381 40.800 0.005 0.000 1.164 21 D HN 0.197 nan 8.370 nan 0.000 0.467 22 Y N 1.904 121.985 120.300 -0.364 0.000 2.620 22 Y HA 0.008 4.552 4.550 -0.011 0.000 0.330 22 Y C 0.193 175.635 175.900 -0.763 0.000 1.186 22 Y CA 0.251 57.808 58.100 -0.905 0.000 1.467 22 Y CB 0.441 38.563 38.460 -0.563 0.000 1.262 22 Y HN 0.263 nan 8.280 nan 0.000 0.550 23 E N 9.111 128.240 120.200 -1.785 0.000 2.073 23 E HA 0.156 4.499 4.350 -0.012 0.000 0.269 23 E C -1.856 173.916 176.600 -1.379 0.000 0.917 23 E CA -2.004 53.753 56.400 -1.073 0.000 0.757 23 E CB 1.113 30.490 29.700 -0.538 0.000 1.111 23 E HN 0.553 nan 8.360 nan 0.000 0.410 24 P HA -0.194 nan 4.420 nan 0.000 0.221 24 P C 0.405 177.481 177.300 -0.373 0.000 1.145 24 P CA 1.096 63.844 63.100 -0.586 0.000 0.795 24 P CB 0.456 32.023 31.700 -0.220 0.000 0.775 25 E N 0.591 120.579 120.200 -0.353 0.000 2.265 25 E HA -0.122 4.221 4.350 -0.012 0.000 0.196 25 E C 2.168 178.625 176.600 -0.239 0.000 0.996 25 E CA 1.520 57.784 56.400 -0.227 0.000 0.832 25 E CB -0.959 28.633 29.700 -0.181 0.000 0.756 25 E HN 0.423 nan 8.360 nan 0.000 0.491 26 S N 0.042 115.512 115.700 -0.385 0.000 2.507 26 S HA -0.002 4.461 4.470 -0.012 0.000 0.235 26 S C 2.020 176.412 174.600 -0.347 0.000 0.988 26 S CA 0.618 58.509 58.200 -0.515 0.000 0.944 26 S CB -0.089 62.548 63.200 -0.938 0.000 0.762 26 S HN 0.286 nan 8.310 nan 0.000 0.526 27 A N 2.069 124.782 122.820 -0.179 0.000 2.119 27 A HA 0.101 4.414 4.320 -0.012 0.000 0.217 27 A C 1.803 179.390 177.584 0.006 0.000 1.153 27 A CA 1.066 53.087 52.037 -0.026 0.000 0.692 27 A CB -0.547 18.453 19.000 0.000 0.000 0.799 27 A HN 0.541 nan 8.150 nan 0.000 0.458 28 N N 0.317 119.001 118.700 -0.026 0.000 2.398 28 N HA 0.072 4.805 4.740 -0.012 0.000 0.188 28 N C -0.097 175.431 175.510 0.030 0.000 1.122 28 N CA 0.201 53.252 53.050 0.001 0.000 0.866 28 N CB 0.132 38.608 38.487 -0.019 0.000 0.970 28 N HN 0.584 nan 8.380 nan 0.000 0.462 29 E N 0.198 120.429 120.200 0.053 0.000 2.331 29 E HA 0.143 4.486 4.350 -0.012 0.000 0.272 29 E C -0.233 176.459 176.600 0.153 0.000 1.036 29 E CA -0.485 55.988 56.400 0.121 0.000 0.864 29 E CB 1.623 31.453 29.700 0.216 0.000 1.035 29 E HN -0.143 nan 8.360 nan 0.000 0.408 30 V N 3.209 123.193 119.914 0.116 0.000 2.644 30 V HA -0.162 3.950 4.120 -0.012 0.000 0.303 30 V C 1.122 177.283 176.094 0.112 0.000 1.058 30 V CA 1.135 63.491 62.300 0.094 0.000 1.228 30 V CB 0.406 32.270 31.823 0.069 0.000 0.861 30 V HN 0.904 nan 8.190 nan 0.000 0.484 31 A N 5.344 128.224 122.820 0.100 0.000 2.021 31 A HA 0.103 4.416 4.320 -0.012 0.000 0.216 31 A C 0.887 178.510 177.584 0.065 0.000 1.163 31 A CA 0.823 52.919 52.037 0.099 0.000 0.676 31 A CB 0.029 19.090 19.000 0.101 0.000 0.818 31 A HN 0.888 nan 8.150 nan 0.000 0.453 32 K N -0.874 119.559 120.400 0.054 0.000 2.468 32 K HA 0.525 4.838 4.320 -0.012 0.000 0.252 32 K C -0.690 175.938 176.600 0.047 0.000 0.932 32 K CA -0.732 55.583 56.287 0.048 0.000 0.794 32 K CB 1.680 34.199 32.500 0.031 0.000 1.241 32 K HN -0.033 nan 8.250 nan 0.000 0.428 33 K N 1.864 122.305 120.400 0.068 0.000 2.354 33 K HA 0.282 4.595 4.320 -0.012 0.000 0.194 33 K C 0.058 176.699 176.600 0.069 0.000 1.045 33 K CA 0.010 56.344 56.287 0.078 0.000 1.026 33 K CB 0.409 32.980 32.500 0.117 0.000 0.866 33 K HN 0.467 nan 8.250 nan 0.000 0.530 34 L N 2.701 123.952 121.223 0.047 0.000 2.342 34 L HA 0.535 4.867 4.340 -0.012 0.000 0.271 34 L C -2.495 174.331 176.870 -0.074 0.000 1.008 34 L CA -2.783 52.056 54.840 -0.002 0.000 0.818 34 L CB 2.290 44.321 42.059 -0.046 0.000 1.296 34 L HN -0.038 nan 8.230 nan 0.000 0.427 35 P HA 0.121 nan 4.420 nan 0.000 0.278 35 P C -0.815 176.352 177.300 -0.222 0.000 1.238 35 P CA 0.073 62.990 63.100 -0.305 0.000 0.794 35 P CB 0.465 31.939 31.700 -0.378 0.000 0.955 36 Y N -1.408 118.839 120.300 -0.088 0.000 4.324 36 Y HA -0.277 4.265 4.550 -0.013 0.000 0.224 36 Y C 2.010 177.826 175.900 -0.140 0.000 1.113 36 Y CA 0.964 59.003 58.100 -0.102 0.000 1.887 36 Y CB -2.648 35.737 38.460 -0.124 0.000 1.602 36 Y HN 0.411 nan 8.280 nan 0.000 0.654 37 Q N 0.845 120.625 119.800 -0.033 0.000 2.181 37 Q HA -0.137 4.196 4.340 -0.012 0.000 0.205 37 Q C 2.422 178.408 176.000 -0.023 0.000 0.980 37 Q CA 1.714 57.477 55.803 -0.067 0.000 0.862 37 Q CB -0.377 28.349 28.738 -0.019 0.000 0.905 37 Q HN 0.701 nan 8.270 nan 0.000 0.429 38 G N 0.224 109.030 108.800 0.009 0.000 2.421 38 G HA2 -0.265 3.688 3.960 -0.012 0.000 0.216 38 G HA3 -0.265 3.688 3.960 -0.012 0.000 0.216 38 G C 1.333 176.224 174.900 -0.014 0.000 1.171 38 G CA 0.530 45.641 45.100 0.018 0.000 0.775 38 G HN 0.282 nan 8.290 nan 0.000 0.543 39 Q N -0.322 119.482 119.800 0.008 0.000 2.170 39 Q HA -0.030 4.303 4.340 -0.012 0.000 0.203 39 Q C 2.556 178.484 176.000 -0.120 0.000 0.976 39 Q CA 0.743 56.536 55.803 -0.016 0.000 0.858 39 Q CB -0.469 28.336 28.738 0.111 0.000 0.907 39 Q HN 0.477 nan 8.270 nan 0.000 0.433 40 L N 1.441 122.593 121.223 -0.119 0.000 2.027 40 L HA -0.145 4.188 4.340 -0.012 0.000 0.206 40 L C 2.365 179.173 176.870 -0.103 0.000 1.074 40 L CA 1.924 56.652 54.840 -0.187 0.000 0.745 40 L CB -0.614 41.228 42.059 -0.363 0.000 0.898 40 L HN 0.066 nan 8.230 nan 0.000 0.433 41 K N -0.437 119.938 120.400 -0.041 0.000 2.020 41 K HA -0.217 4.095 4.320 -0.012 0.000 0.212 41 K C 2.110 178.684 176.600 -0.044 0.000 1.050 41 K CA 2.241 58.535 56.287 0.013 0.000 0.929 41 K CB -0.374 32.143 32.500 0.030 0.000 0.714 41 K HN 0.437 nan 8.250 nan 0.000 0.443 42 L N 0.802 121.944 121.223 -0.135 0.000 2.017 42 L HA -0.207 4.126 4.340 -0.012 0.000 0.208 42 L C 2.635 179.387 176.870 -0.197 0.000 1.073 42 L CA 0.594 55.299 54.840 -0.224 0.000 0.745 42 L CB -0.536 41.211 42.059 -0.520 0.000 0.894 42 L HN 0.279 nan 8.230 nan 0.000 0.432 43 L N -0.070 121.011 121.223 -0.237 0.000 2.046 43 L HA -0.200 4.133 4.340 -0.012 0.000 0.208 43 L C 2.292 179.223 176.870 0.101 0.000 1.077 43 L CA 1.742 56.611 54.840 0.049 0.000 0.747 43 L CB -0.494 41.583 42.059 0.030 0.000 0.896 43 L HN 0.102 nan 8.230 nan 0.000 0.432 44 L N -0.898 120.352 121.223 0.045 0.000 2.005 44 L HA -0.086 4.247 4.340 -0.012 0.000 0.207 44 L C 2.565 179.518 176.870 0.138 0.000 1.072 44 L CA 1.319 56.204 54.840 0.075 0.000 0.744 44 L CB -1.500 40.578 42.059 0.033 0.000 0.895 44 L HN 0.425 nan 8.230 nan 0.000 0.433 45 G N -0.304 108.559 108.800 0.104 0.000 2.446 45 G HA2 -0.249 3.704 3.960 -0.012 0.000 0.217 45 G HA3 -0.249 3.704 3.960 -0.012 0.000 0.217 45 G C 1.427 176.513 174.900 0.310 0.000 1.168 45 G CA 0.726 45.926 45.100 0.167 0.000 0.771 45 G HN 0.427 nan 8.290 nan 0.000 0.551 46 E N -0.234 120.142 120.200 0.293 0.000 2.150 46 E HA 0.052 4.395 4.350 -0.012 0.000 0.193 46 E C 2.482 179.366 176.600 0.475 0.000 0.985 46 E CA 0.177 56.821 56.400 0.407 0.000 0.814 46 E CB -0.106 29.865 29.700 0.452 0.000 0.752 46 E HN 0.360 nan 8.360 nan 0.000 0.466 47 L N 0.061 121.530 121.223 0.411 0.000 2.072 47 L HA -0.134 4.199 4.340 -0.012 0.000 0.205 47 L C 2.259 179.373 176.870 0.408 0.000 1.079 47 L CA 0.641 55.721 54.840 0.401 0.000 0.752 47 L CB -0.150 42.053 42.059 0.241 0.000 0.906 47 L HN 0.141 nan 8.230 nan 0.000 0.436 48 F N 0.038 120.124 119.950 0.227 0.000 2.069 48 F HA -0.333 4.186 4.527 -0.013 0.000 0.298 48 F C 2.297 178.248 175.800 0.251 0.000 1.113 48 F CA 1.673 59.794 58.000 0.202 0.000 1.214 48 F CB -0.625 38.469 39.000 0.156 0.000 0.978 48 F HN 0.057 nan 8.300 nan 0.000 0.474 49 F N 0.761 120.813 119.950 0.170 0.000 2.043 49 F HA -0.264 4.257 4.527 -0.011 0.000 0.297 49 F C 1.990 177.763 175.800 -0.044 0.000 1.121 49 F CA 1.728 59.743 58.000 0.025 0.000 1.199 49 F CB -0.995 38.065 39.000 0.100 0.000 0.968 49 F HN -0.065 nan 8.300 nan 0.000 0.478 50 L N -0.002 121.136 121.223 -0.141 0.000 2.127 50 L HA -0.183 4.149 4.340 -0.012 0.000 0.211 50 L C 2.587 179.351 176.870 -0.178 0.000 1.089 50 L CA 1.731 56.371 54.840 -0.333 0.000 0.757 50 L CB -2.020 39.931 42.059 -0.179 0.000 0.899 50 L HN 0.205 nan 8.230 nan 0.000 0.434 51 S N -0.621 115.159 115.700 0.132 0.000 2.368 51 S HA -0.201 4.262 4.470 -0.012 0.000 0.224 51 S C 1.966 176.607 174.600 0.068 0.000 1.029 51 S CA 1.210 59.587 58.200 0.296 0.000 0.988 51 S CB -0.043 63.387 63.200 0.384 0.000 0.838 51 S HN 0.408 nan 8.310 nan 0.000 0.462 52 K N 1.285 121.570 120.400 -0.191 0.000 2.032 52 K HA -0.080 4.232 4.320 -0.012 0.000 0.209 52 K C 1.952 178.282 176.600 -0.450 0.000 1.048 52 K CA 1.223 57.311 56.287 -0.332 0.000 0.927 52 K CB -0.298 31.924 32.500 -0.464 0.000 0.712 52 K HN 0.297 nan 8.250 nan 0.000 0.441 53 L N 0.710 121.624 121.223 -0.515 0.000 2.083 53 L HA -0.187 4.146 4.340 -0.012 0.000 0.209 53 L C 2.905 179.600 176.870 -0.292 0.000 1.083 53 L CA 1.382 55.938 54.840 -0.474 0.000 0.752 53 L CB -0.594 41.110 42.059 -0.592 0.000 0.899 53 L HN 0.447 nan 8.230 nan 0.000 0.433 54 Q N 0.661 120.293 119.800 -0.279 0.000 2.050 54 Q HA -0.267 4.066 4.340 -0.012 0.000 0.202 54 Q C 2.382 178.241 176.000 -0.235 0.000 0.980 54 Q CA 1.678 57.318 55.803 -0.271 0.000 0.840 54 Q CB -0.003 28.557 28.738 -0.297 0.000 0.898 54 Q HN 0.318 nan 8.270 nan 0.000 0.424 55 R N -0.743 119.666 120.500 -0.153 0.000 2.105 55 R HA -0.155 4.178 4.340 -0.012 0.000 0.239 55 R C 1.363 177.752 176.300 0.148 0.000 1.135 55 R CA 1.770 57.895 56.100 0.043 0.000 0.967 55 R CB -0.121 30.328 30.300 0.247 0.000 0.861 55 R HN 0.509 nan 8.270 nan 0.000 0.442 56 H N -1.665 117.342 119.070 -0.105 0.000 2.526 56 H HA 0.137 4.686 4.556 -0.012 0.000 0.274 56 H C 0.671 175.939 175.328 -0.100 0.000 0.999 56 H CA 0.008 56.002 56.048 -0.090 0.000 1.157 56 H CB 0.667 30.371 29.762 -0.096 0.000 1.407 56 H HN 0.549 nan 8.280 nan 0.000 0.568 57 G N 2.387 111.181 108.800 -0.009 0.000 2.225 57 G HA2 -0.281 3.671 3.960 -0.012 0.000 0.267 57 G HA3 -0.281 3.671 3.960 -0.012 0.000 0.267 57 G C 0.740 175.598 174.900 -0.069 0.000 1.024 57 G CA 0.761 45.826 45.100 -0.057 0.000 0.784 57 G HN 0.673 nan 8.290 nan 0.000 0.507 58 I N -3.567 116.947 120.570 -0.093 0.000 3.947 58 I HA 0.553 4.716 4.170 -0.012 0.000 0.327 58 I C 1.524 177.539 176.117 -0.171 0.000 1.519 58 I CA -0.501 60.733 61.300 -0.109 0.000 1.122 58 I CB 0.099 38.051 38.000 -0.081 0.000 1.146 58 I HN 0.091 nan 8.210 nan 0.000 0.442 59 L N 0.973 122.068 121.223 -0.214 0.000 2.269 59 L HA 0.381 4.714 4.340 -0.012 0.000 0.200 59 L C 0.787 177.516 176.870 -0.236 0.000 1.069 59 L CA 1.273 55.941 54.840 -0.285 0.000 0.804 59 L CB -0.238 41.585 42.059 -0.393 0.000 0.987 59 L HN 0.172 nan 8.230 nan 0.000 0.468 60 D N 0.379 120.670 120.400 -0.182 0.000 2.472 60 D HA 0.282 4.915 4.640 -0.012 0.000 0.248 60 D C 1.169 177.398 176.300 -0.118 0.000 1.174 60 D CA 1.345 55.264 54.000 -0.136 0.000 0.883 60 D CB 0.436 41.174 40.800 -0.103 0.000 1.149 60 D HN 0.580 nan 8.370 nan 0.000 0.488 61 G N 2.271 111.004 108.800 -0.112 0.000 2.176 61 G HA2 -0.154 3.799 3.960 -0.012 0.000 0.253 61 G HA3 -0.154 3.799 3.960 -0.012 0.000 0.253 61 G C 0.464 175.300 174.900 -0.108 0.000 0.979 61 G CA 0.412 45.456 45.100 -0.093 0.000 0.641 61 G HN 0.864 nan 8.290 nan 0.000 0.530 62 A N -0.514 122.218 122.820 -0.146 0.000 2.257 62 A HA 0.827 5.140 4.320 -0.012 0.000 0.289 62 A C 0.421 177.900 177.584 -0.175 0.000 1.095 62 A CA 0.760 52.706 52.037 -0.152 0.000 0.836 62 A CB 0.804 19.695 19.000 -0.181 0.000 1.111 62 A HN 0.724 nan 8.150 nan 0.000 0.497 63 T N 0.803 115.268 114.554 -0.148 0.000 2.786 63 T HA 0.463 4.806 4.350 -0.012 0.000 0.283 63 T C -0.626 173.977 174.700 -0.161 0.000 0.992 63 T CA -0.240 61.773 62.100 -0.144 0.000 0.954 63 T CB 1.067 69.895 68.868 -0.067 0.000 0.934 63 T HN 0.397 nan 8.240 nan 0.000 0.440 64 V N 4.551 124.309 119.914 -0.261 0.000 2.406 64 V HA 0.275 4.388 4.120 -0.012 0.000 0.272 64 V C 0.118 176.228 176.094 0.026 0.000 1.043 64 V CA -0.544 61.640 62.300 -0.194 0.000 0.915 64 V CB 1.306 32.842 31.823 -0.479 0.000 0.988 64 V HN 0.667 nan 8.190 nan 0.000 0.466 65 V N 6.531 126.492 119.914 0.078 0.000 2.333 65 V HA 0.286 4.399 4.120 -0.012 0.000 0.274 65 V C -0.687 175.543 176.094 0.227 0.000 1.028 65 V CA -0.598 61.790 62.300 0.147 0.000 0.851 65 V CB 0.942 32.821 31.823 0.094 0.000 1.000 65 V HN 0.722 nan 8.190 nan 0.000 0.456 66 Y N 6.377 126.787 120.300 0.184 0.000 2.342 66 Y HA 0.612 5.155 4.550 -0.013 0.000 0.338 66 Y C -0.138 175.879 175.900 0.195 0.000 0.965 66 Y CA -1.449 56.779 58.100 0.213 0.000 1.159 66 Y CB 1.124 39.753 38.460 0.282 0.000 1.157 66 Y HN 0.520 nan 8.280 nan 0.000 0.486 67 I N 4.704 125.560 120.570 0.476 0.000 2.377 67 I HA 0.431 4.594 4.170 -0.012 0.000 0.293 67 I C 0.737 177.101 176.117 0.412 0.000 0.987 67 I CA -0.530 60.990 61.300 0.366 0.000 1.185 67 I CB 1.601 39.745 38.000 0.240 0.000 1.341 67 I HN 0.869 nan 8.210 nan 0.000 0.455 68 G N 3.839 112.835 108.800 0.327 0.000 2.248 68 G HA2 -0.255 3.698 3.960 -0.012 0.000 0.263 68 G HA3 -0.255 3.698 3.960 -0.012 0.000 0.263 68 G C 0.625 175.701 174.900 0.293 0.000 1.082 68 G CA 0.396 45.661 45.100 0.276 0.000 0.863 68 G HN 0.779 nan 8.290 nan 0.000 0.495 69 S N -1.751 114.042 115.700 0.156 0.000 2.501 69 S HA 0.621 5.084 4.470 -0.012 0.000 0.220 69 S C 1.416 175.905 174.600 -0.186 0.000 0.997 69 S CA 1.171 59.233 58.200 -0.230 0.000 0.919 69 S CB 0.561 63.598 63.200 -0.271 0.000 0.778 69 S HN 1.926 nan 8.310 nan 0.000 0.523 70 A N 3.083 125.755 122.820 -0.247 0.000 2.316 70 A HA 0.614 4.927 4.320 -0.012 0.000 0.284 70 A C -0.619 176.890 177.584 -0.124 0.000 1.115 70 A CA -1.654 50.161 52.037 -0.369 0.000 0.812 70 A CB 0.355 18.942 19.000 -0.689 0.000 1.064 70 A HN 0.282 nan 8.150 nan 0.000 0.489 71 P HA -0.053 nan 4.420 nan 0.000 0.218 71 P C 1.005 178.282 177.300 -0.039 0.000 1.149 71 P CA 1.524 64.581 63.100 -0.072 0.000 0.817 71 P CB -0.003 31.698 31.700 0.001 0.000 0.785 72 G N -0.610 108.179 108.800 -0.019 0.000 2.160 72 G HA2 -0.289 3.664 3.960 -0.012 0.000 0.251 72 G HA3 -0.289 3.664 3.960 -0.012 0.000 0.251 72 G C 0.930 175.754 174.900 -0.125 0.000 1.008 72 G CA 0.722 45.761 45.100 -0.102 0.000 0.724 72 G HN 0.297 nan 8.290 nan 0.000 0.514 73 T N 0.675 115.238 114.554 0.015 0.000 2.624 73 T HA -0.245 4.098 4.350 -0.012 0.000 0.268 73 T C 2.144 176.933 174.700 0.148 0.000 1.041 73 T CA 2.066 64.209 62.100 0.072 0.000 1.159 73 T CB -0.444 68.472 68.868 0.080 0.000 0.863 73 T HN 0.914 nan 8.240 nan 0.000 0.434 74 H N 1.233 120.399 119.070 0.159 0.000 2.456 74 H HA 0.022 4.570 4.556 -0.013 0.000 0.296 74 H C 2.107 177.476 175.328 0.068 0.000 1.079 74 H CA 1.125 57.266 56.048 0.155 0.000 1.322 74 H CB -0.784 29.039 29.762 0.103 0.000 1.388 74 H HN 0.403 nan 8.280 nan 0.000 0.538 75 I N 0.795 120.896 120.570 -0.781 0.000 2.361 75 I HA -0.221 3.941 4.170 -0.012 0.000 0.251 75 I C 2.866 178.721 176.117 -0.437 0.000 1.133 75 I CA 1.159 62.107 61.300 -0.587 0.000 1.413 75 I CB -0.344 37.317 38.000 -0.565 0.000 1.073 75 I HN 0.145 nan 8.210 nan 0.000 0.424 76 R N 0.968 121.302 120.500 -0.275 0.000 2.081 76 R HA -0.246 4.087 4.340 -0.012 0.000 0.235 76 R C 2.289 178.379 176.300 -0.351 0.000 1.131 76 R CA 1.793 57.757 56.100 -0.226 0.000 0.960 76 R CB -1.089 29.255 30.300 0.073 0.000 0.856 76 R HN 0.403 nan 8.270 nan 0.000 0.436 77 Y N 0.293 120.189 120.300 -0.673 0.000 2.114 77 Y HA -0.152 4.391 4.550 -0.012 0.000 0.284 77 Y C 1.876 177.588 175.900 -0.314 0.000 1.143 77 Y CA 2.037 59.650 58.100 -0.811 0.000 1.135 77 Y CB -0.297 37.552 38.460 -1.019 0.000 0.980 77 Y HN 0.048 nan 8.280 nan 0.000 0.499 78 L N 0.119 121.340 121.223 -0.003 0.000 2.043 78 L HA -0.295 4.038 4.340 -0.012 0.000 0.212 78 L C 2.842 179.820 176.870 0.180 0.000 1.075 78 L CA 1.711 56.664 54.840 0.188 0.000 0.752 78 L CB -0.625 41.637 42.059 0.339 0.000 0.891 78 L HN 0.224 nan 8.230 nan 0.000 0.432 79 R N 0.411 120.774 120.500 -0.228 0.000 2.073 79 R HA -0.189 4.143 4.340 -0.012 0.000 0.234 79 R C 1.730 178.050 176.300 0.033 0.000 1.134 79 R CA 2.135 58.108 56.100 -0.211 0.000 0.952 79 R CB -0.514 29.365 30.300 -0.701 0.000 0.850 79 R HN 0.361 nan 8.270 nan 0.000 0.433 80 D N -0.584 119.720 120.400 -0.160 0.000 2.117 80 D HA -0.164 4.468 4.640 -0.012 0.000 0.197 80 D C 1.838 178.088 176.300 -0.083 0.000 0.987 80 D CA 1.495 55.409 54.000 -0.144 0.000 0.829 80 D CB -0.553 40.074 40.800 -0.287 0.000 0.961 80 D HN 0.467 nan 8.370 nan 0.000 0.460 81 H N -0.222 118.647 119.070 -0.335 0.000 2.265 81 H HA -0.151 4.398 4.556 -0.012 0.000 0.295 81 H C 1.954 177.119 175.328 -0.272 0.000 1.084 81 H CA 1.878 57.693 56.048 -0.389 0.000 1.261 81 H CB -0.553 28.869 29.762 -0.568 0.000 1.360 81 H HN 0.091 nan 8.280 nan 0.000 0.487 82 F N -1.216 118.801 119.950 0.111 0.000 2.206 82 F HA -0.107 4.413 4.527 -0.012 0.000 0.298 82 F C 2.336 178.183 175.800 0.079 0.000 1.090 82 F CA 1.019 59.061 58.000 0.071 0.000 1.323 82 F CB -0.648 38.486 39.000 0.223 0.000 1.028 82 F HN 0.225 nan 8.300 nan 0.000 0.492 83 Y N 1.471 121.875 120.300 0.174 0.000 2.165 83 Y HA -0.270 4.272 4.550 -0.012 0.000 0.286 83 Y C 1.833 177.743 175.900 0.018 0.000 1.155 83 Y CA 2.046 60.211 58.100 0.108 0.000 1.164 83 Y CB -0.916 37.601 38.460 0.095 0.000 0.978 83 Y HN 0.055 nan 8.280 nan 0.000 0.513 84 N N -0.217 118.559 118.700 0.126 0.000 2.396 84 N HA -0.066 4.667 4.740 -0.012 0.000 0.180 84 N C 1.390 176.848 175.510 -0.087 0.000 1.028 84 N CA 0.689 53.746 53.050 0.011 0.000 0.893 84 N CB -0.114 38.388 38.487 0.026 0.000 0.967 84 N HN 0.342 nan 8.380 nan 0.000 0.440 85 L N -0.353 120.795 121.223 -0.124 0.000 2.552 85 L HA 0.105 4.438 4.340 -0.012 0.000 0.227 85 L C 1.142 177.970 176.870 -0.071 0.000 1.146 85 L CA 0.167 54.939 54.840 -0.113 0.000 0.858 85 L CB -0.129 41.843 42.059 -0.146 0.000 0.969 85 L HN 0.303 nan 8.230 nan 0.000 0.451 86 G N -0.119 108.621 108.800 -0.101 0.000 2.141 86 G HA2 -0.233 3.720 3.960 -0.012 0.000 0.242 86 G HA3 -0.233 3.720 3.960 -0.012 0.000 0.242 86 G C 0.127 174.983 174.900 -0.074 0.000 0.982 86 G CA 0.015 45.048 45.100 -0.112 0.000 0.662 86 G HN 0.095 nan 8.290 nan 0.000 0.527 87 V N 2.653 122.555 119.914 -0.020 0.000 2.461 87 V HA 0.439 4.552 4.120 -0.012 0.000 0.275 87 V C 0.898 176.995 176.094 0.005 0.000 1.047 87 V CA -0.870 61.436 62.300 0.010 0.000 0.955 87 V CB 1.461 33.346 31.823 0.102 0.000 0.988 87 V HN 0.248 nan 8.190 nan 0.000 0.471 88 I N 6.660 127.212 120.570 -0.031 0.000 2.352 88 I HA 0.477 4.640 4.170 -0.012 0.000 0.290 88 I C -0.045 176.048 176.117 -0.042 0.000 1.036 88 I CA 0.267 61.553 61.300 -0.023 0.000 1.336 88 I CB 0.466 38.442 38.000 -0.040 0.000 1.407 88 I HN 0.487 nan 8.210 nan 0.000 0.497 89 I N 6.087 126.651 120.570 -0.010 0.000 2.787 89 I HA 0.291 4.454 4.170 -0.012 0.000 0.294 89 I C -0.534 175.541 176.117 -0.070 0.000 1.365 89 I CA -0.850 60.370 61.300 -0.133 0.000 1.029 89 I CB 2.722 40.541 38.000 -0.301 0.000 1.313 89 I HN 0.399 nan 8.210 nan 0.000 0.431 90 K N 3.735 124.055 120.400 -0.134 0.000 2.164 90 K HA 0.547 4.860 4.320 -0.012 0.000 0.258 90 K C -1.822 174.719 176.600 -0.098 0.000 0.951 90 K CA -0.637 55.649 56.287 -0.002 0.000 0.844 90 K CB 1.974 34.482 32.500 0.012 0.000 1.099 90 K HN 0.334 nan 8.250 nan 0.000 0.435 91 W N 2.828 124.156 121.300 0.046 0.000 2.573 91 W HA 0.482 5.134 4.660 -0.013 0.000 0.326 91 W C -0.251 176.290 176.519 0.037 0.000 1.049 91 W CA -0.663 56.716 57.345 0.057 0.000 1.220 91 W CB 1.346 30.840 29.460 0.056 0.000 1.373 91 W HN 0.280 nan 8.180 nan 0.000 0.507 92 M N 4.935 124.696 119.600 0.269 0.000 2.067 92 M HA 0.479 4.952 4.480 -0.012 0.000 0.286 92 M C -2.021 174.398 176.300 0.199 0.000 0.922 92 M CA -0.408 54.995 55.300 0.171 0.000 0.937 92 M CB 0.642 33.315 32.600 0.122 0.000 1.550 92 M HN 0.387 nan 8.290 nan 0.000 0.433 93 L N 6.600 127.887 121.223 0.106 0.000 2.280 93 L HA 0.614 4.947 4.340 -0.012 0.000 0.287 93 L C -1.028 175.892 176.870 0.083 0.000 1.023 93 L CA -0.604 54.288 54.840 0.086 0.000 0.819 93 L CB 1.351 43.331 42.059 -0.131 0.000 1.212 93 L HN 0.670 nan 8.230 nan 0.000 0.420 94 I N 3.013 123.713 120.570 0.217 0.000 2.406 94 I HA 0.531 4.694 4.170 -0.012 0.000 0.290 94 I C -0.650 175.583 176.117 0.194 0.000 0.999 94 I CA -0.135 61.289 61.300 0.206 0.000 1.124 94 I CB 1.903 40.052 38.000 0.248 0.000 1.289 94 I HN 0.588 nan 8.210 nan 0.000 0.441 95 D N 3.016 123.466 120.400 0.083 0.000 2.663 95 D HA 0.229 4.862 4.640 -0.012 0.000 0.233 95 D C 0.374 176.452 176.300 -0.369 0.000 1.240 95 D CA -0.434 53.520 54.000 -0.075 0.000 0.774 95 D CB 2.453 43.163 40.800 -0.149 0.000 1.443 95 D HN 0.594 nan 8.370 nan 0.000 0.441 96 G N 1.119 109.433 108.800 -0.810 0.000 2.623 96 G HA2 0.023 3.976 3.960 -0.012 0.000 0.214 96 G HA3 0.023 3.976 3.960 -0.012 0.000 0.214 96 G C 0.760 175.234 174.900 -0.711 0.000 1.138 96 G CA 0.201 44.472 45.100 -1.381 0.000 0.794 96 G HN 0.259 nan 8.290 nan 0.000 0.535 97 R N -0.124 120.124 120.500 -0.420 0.000 2.543 97 R HA 0.356 4.689 4.340 -0.012 0.000 0.268 97 R C -0.320 175.769 176.300 -0.352 0.000 1.067 97 R CA -0.688 55.273 56.100 -0.231 0.000 1.142 97 R CB 0.579 30.820 30.300 -0.098 0.000 1.110 97 R HN 0.261 nan 8.270 nan 0.000 0.549 98 H N 1.191 120.165 119.070 -0.159 0.000 2.652 98 H HA 0.064 4.613 4.556 -0.011 0.000 0.349 98 H C -0.207 175.009 175.328 -0.188 0.000 1.099 98 H CA 0.185 56.162 56.048 -0.120 0.000 1.417 98 H CB 0.824 30.558 29.762 -0.047 0.000 1.457 98 H HN 0.437 nan 8.280 nan 0.000 0.568 99 H N 0.341 119.413 119.070 0.004 0.000 2.505 99 H HA -0.015 4.533 4.556 -0.013 0.000 0.351 99 H C 0.291 175.622 175.328 0.006 0.000 1.151 99 H CA -0.379 55.656 56.048 -0.021 0.000 1.339 99 H CB 0.591 30.316 29.762 -0.061 0.000 1.483 99 H HN 0.544 nan 8.280 nan 0.000 0.558 100 D N 2.525 122.982 120.400 0.096 0.000 2.472 100 D HA -0.043 4.589 4.640 -0.012 0.000 0.248 100 D C -1.624 174.704 176.300 0.046 0.000 1.174 100 D CA -1.316 52.713 54.000 0.049 0.000 0.883 100 D CB 0.835 41.650 40.800 0.025 0.000 1.149 100 D HN 0.357 nan 8.370 nan 0.000 0.488 101 P HA -0.108 nan 4.420 nan 0.000 0.227 101 P C 1.333 178.631 177.300 -0.003 0.000 1.145 101 P CA 0.778 63.888 63.100 0.017 0.000 0.769 101 P CB -0.182 31.523 31.700 0.008 0.000 0.769 102 I N -5.073 115.492 120.570 -0.008 0.000 2.756 102 I HA -0.118 4.044 4.170 -0.012 0.000 0.262 102 I C 1.591 177.691 176.117 -0.029 0.000 1.225 102 I CA 1.258 62.550 61.300 -0.013 0.000 1.472 102 I CB -0.823 37.178 38.000 0.002 0.000 1.094 102 I HN -0.112 nan 8.210 nan 0.000 0.454 103 L N 0.975 122.174 121.223 -0.040 0.000 2.492 103 L HA 0.123 4.456 4.340 -0.012 0.000 0.223 103 L C 0.711 177.532 176.870 -0.082 0.000 1.132 103 L CA 0.246 55.033 54.840 -0.088 0.000 0.850 103 L CB -0.704 41.289 42.059 -0.110 0.000 0.966 103 L HN 0.327 nan 8.230 nan 0.000 0.454 104 N N -0.167 118.504 118.700 -0.048 0.000 2.371 104 N HA 0.206 4.939 4.740 -0.012 0.000 0.243 104 N C 1.042 176.527 175.510 -0.041 0.000 1.287 104 N CA 0.579 53.607 53.050 -0.037 0.000 0.911 104 N CB 0.303 38.781 38.487 -0.015 0.000 1.142 104 N HN 0.142 nan 8.380 nan 0.000 0.451 105 G N 0.191 108.972 108.800 -0.031 0.000 2.225 105 G HA2 -0.269 3.684 3.960 -0.012 0.000 0.267 105 G HA3 -0.269 3.684 3.960 -0.012 0.000 0.267 105 G C -0.376 174.502 174.900 -0.038 0.000 1.024 105 G CA 0.074 45.157 45.100 -0.028 0.000 0.784 105 G HN 0.352 nan 8.290 nan 0.000 0.507 106 L N -0.747 120.448 121.223 -0.046 0.000 2.319 106 L HA 0.451 4.783 4.340 -0.012 0.000 0.281 106 L C 1.700 178.565 176.870 -0.009 0.000 1.005 106 L CA -1.163 53.644 54.840 -0.055 0.000 0.828 106 L CB 1.384 43.380 42.059 -0.105 0.000 1.227 106 L HN 0.089 nan 8.230 nan 0.000 0.415 107 R N 0.903 121.413 120.500 0.016 0.000 2.293 107 R HA -0.128 4.205 4.340 -0.012 0.000 0.219 107 R C 0.847 177.191 176.300 0.074 0.000 1.091 107 R CA 1.227 57.352 56.100 0.043 0.000 1.004 107 R CB -0.150 30.180 30.300 0.050 0.000 0.865 107 R HN 0.719 nan 8.270 nan 0.000 0.469 108 D N 0.309 120.769 120.400 0.101 0.000 2.339 108 D HA -0.029 4.603 4.640 -0.012 0.000 0.217 108 D C 0.562 176.991 176.300 0.215 0.000 1.050 108 D CA 0.120 54.226 54.000 0.176 0.000 0.856 108 D CB 0.307 41.269 40.800 0.270 0.000 0.922 108 D HN 0.102 nan 8.370 nan 0.000 0.518 109 V N -0.298 119.688 119.914 0.120 0.000 2.588 109 V HA 0.578 4.691 4.120 -0.012 0.000 0.304 109 V C -1.138 174.979 176.094 0.039 0.000 1.042 109 V CA -0.283 62.081 62.300 0.107 0.000 0.877 109 V CB 2.077 33.895 31.823 -0.009 0.000 0.996 109 V HN -0.037 nan 8.190 nan 0.000 0.425 110 T N 8.063 122.646 114.554 0.048 0.000 2.792 110 T HA 0.626 4.969 4.350 -0.012 0.000 0.280 110 T C -0.408 174.263 174.700 -0.049 0.000 0.990 110 T CA -0.306 61.800 62.100 0.010 0.000 0.960 110 T CB 1.106 70.000 68.868 0.043 0.000 0.939 110 T HN 0.697 nan 8.240 nan 0.000 0.439 111 L N 3.164 124.322 121.223 -0.109 0.000 2.309 111 L HA 0.773 5.106 4.340 -0.012 0.000 0.282 111 L C -0.569 176.239 176.870 -0.104 0.000 1.036 111 L CA -1.118 53.578 54.840 -0.241 0.000 0.806 111 L CB 1.523 43.395 42.059 -0.312 0.000 1.220 111 L HN 0.307 nan 8.230 nan 0.000 0.429 112 V N 1.221 121.098 119.914 -0.062 0.000 2.588 112 V HA 0.352 4.465 4.120 -0.012 0.000 0.304 112 V C -0.101 175.978 176.094 -0.025 0.000 1.042 112 V CA -0.481 61.817 62.300 -0.004 0.000 0.877 112 V CB 2.136 34.006 31.823 0.077 0.000 0.996 112 V HN 0.755 nan 8.190 nan 0.000 0.425 113 T N 5.787 120.273 114.554 -0.115 0.000 3.029 113 T HA 0.566 4.909 4.350 -0.012 0.000 0.346 113 T C -0.235 174.289 174.700 -0.294 0.000 1.211 113 T CA -0.472 61.485 62.100 -0.239 0.000 1.009 113 T CB -0.242 68.441 68.868 -0.307 0.000 1.084 113 T HN 0.417 nan 8.240 nan 0.000 0.536 114 R N 1.628 121.918 120.500 -0.351 0.000 2.561 114 R HA 0.305 4.638 4.340 -0.012 0.000 0.266 114 R C -1.595 174.497 176.300 -0.348 0.000 1.091 114 R CA -0.744 55.112 56.100 -0.406 0.000 0.927 114 R CB 1.466 31.419 30.300 -0.578 0.000 1.240 114 R HN 0.496 nan 8.270 nan 0.000 0.449 115 F N 2.452 122.317 119.950 -0.142 0.000 2.420 115 F HA 0.240 4.761 4.527 -0.010 0.000 0.352 115 F C 1.297 177.058 175.800 -0.065 0.000 1.108 115 F CA -0.842 57.118 58.000 -0.066 0.000 1.162 115 F CB 1.399 40.371 39.000 -0.048 0.000 1.118 115 F HN 0.167 nan 8.300 nan 0.000 0.510 116 V N 1.009 121.060 119.914 0.228 0.000 2.732 116 V HA 0.538 4.651 4.120 -0.012 0.000 0.297 116 V C -0.679 175.536 176.094 0.201 0.000 1.060 116 V CA -0.499 61.957 62.300 0.260 0.000 1.038 116 V CB 1.342 33.373 31.823 0.347 0.000 1.003 116 V HN 0.742 nan 8.190 nan 0.000 0.481 117 D N 0.856 121.384 120.400 0.212 0.000 2.559 117 D HA 0.259 4.892 4.640 -0.012 0.000 0.250 117 D C 0.602 176.980 176.300 0.129 0.000 1.135 117 D CA -0.416 53.664 54.000 0.133 0.000 0.955 117 D CB 1.574 42.432 40.800 0.096 0.000 1.442 117 D HN 0.615 nan 8.370 nan 0.000 0.471 118 E N -0.045 120.201 120.200 0.077 0.000 2.136 118 E HA -0.356 3.987 4.350 -0.012 0.000 0.202 118 E C 1.412 178.045 176.600 0.055 0.000 1.019 118 E CA 1.948 58.379 56.400 0.052 0.000 0.819 118 E CB 0.150 29.867 29.700 0.029 0.000 0.739 118 E HN 0.632 nan 8.360 nan 0.000 0.458 119 E N -0.735 119.509 120.200 0.073 0.000 2.038 119 E HA -0.255 4.087 4.350 -0.012 0.000 0.195 119 E C 2.039 178.701 176.600 0.103 0.000 1.000 119 E CA 1.364 57.809 56.400 0.075 0.000 0.803 119 E CB -0.338 29.411 29.700 0.081 0.000 0.750 119 E HN 0.406 nan 8.360 nan 0.000 0.448 120 Y N 1.208 121.524 120.300 0.028 0.000 2.224 120 Y HA -0.141 4.399 4.550 -0.017 0.000 0.289 120 Y C 2.015 177.935 175.900 0.032 0.000 1.146 120 Y CA 1.336 59.455 58.100 0.032 0.000 1.182 120 Y CB -0.259 38.227 38.460 0.043 0.000 0.983 120 Y HN 0.058 nan 8.280 nan 0.000 0.524 121 L N -0.165 121.040 121.223 -0.030 0.000 2.127 121 L HA -0.262 4.070 4.340 -0.012 0.000 0.211 121 L C 2.507 179.303 176.870 -0.124 0.000 1.089 121 L CA 1.547 56.327 54.840 -0.099 0.000 0.757 121 L CB -0.422 41.636 42.059 -0.003 0.000 0.899 121 L HN 0.212 nan 8.230 nan 0.000 0.434 122 R N -0.458 119.996 120.500 -0.077 0.000 2.090 122 R HA -0.091 4.242 4.340 -0.012 0.000 0.228 122 R C 2.540 178.785 176.300 -0.091 0.000 1.110 122 R CA 1.526 57.586 56.100 -0.066 0.000 0.973 122 R CB -0.469 29.812 30.300 -0.032 0.000 0.869 122 R HN 0.467 nan 8.270 nan 0.000 0.440 123 S N 1.896 117.524 115.700 -0.120 0.000 2.387 123 S HA -0.116 4.346 4.470 -0.012 0.000 0.226 123 S C 2.241 176.734 174.600 -0.179 0.000 1.026 123 S CA 1.114 59.245 58.200 -0.116 0.000 0.972 123 S CB -0.608 62.553 63.200 -0.064 0.000 0.814 123 S HN 0.512 nan 8.310 nan 0.000 0.477 124 I N -0.076 120.291 120.570 -0.337 0.000 2.353 124 I HA 0.055 4.218 4.170 -0.012 0.000 0.248 124 I C 2.325 178.363 176.117 -0.131 0.000 1.119 124 I CA 1.719 62.851 61.300 -0.281 0.000 1.417 124 I CB -0.329 37.428 38.000 -0.404 0.000 1.078 124 I HN 0.139 nan 8.210 nan 0.000 0.421 125 K N 1.990 122.322 120.400 -0.112 0.000 2.097 125 K HA -0.135 4.178 4.320 -0.012 0.000 0.206 125 K C 1.981 178.571 176.600 -0.017 0.000 1.049 125 K CA 1.765 58.022 56.287 -0.050 0.000 0.933 125 K CB -0.234 32.236 32.500 -0.049 0.000 0.717 125 K HN 0.411 nan 8.250 nan 0.000 0.442 126 K N 0.247 120.624 120.400 -0.038 0.000 2.097 126 K HA -0.154 4.159 4.320 -0.012 0.000 0.205 126 K C 2.188 178.801 176.600 0.022 0.000 1.050 126 K CA 1.641 57.916 56.287 -0.021 0.000 0.938 126 K CB -0.055 32.422 32.500 -0.038 0.000 0.718 126 K HN 0.502 nan 8.250 nan 0.000 0.442 127 Q N 0.156 119.956 119.800 -0.001 0.000 2.269 127 Q HA -0.049 4.284 4.340 -0.012 0.000 0.201 127 Q C 1.636 177.651 176.000 0.024 0.000 0.946 127 Q CA 0.699 56.509 55.803 0.012 0.000 0.877 127 Q CB 0.040 28.775 28.738 -0.005 0.000 0.963 127 Q HN 0.081 nan 8.270 nan 0.000 0.472 128 L N 1.023 122.257 121.223 0.018 0.000 2.313 128 L HA 0.043 4.376 4.340 -0.012 0.000 0.214 128 L C 1.243 178.127 176.870 0.023 0.000 1.119 128 L CA 0.902 55.749 54.840 0.012 0.000 0.809 128 L CB -1.343 40.715 42.059 -0.001 0.000 0.933 128 L HN 0.428 nan 8.230 nan 0.000 0.449 129 H N 3.498 122.551 119.070 -0.028 0.000 3.094 129 H HA -0.011 4.538 4.556 -0.011 0.000 0.320 129 H C -1.575 173.742 175.328 -0.019 0.000 1.000 129 H CA -0.519 55.515 56.048 -0.024 0.000 1.413 129 H CB 1.045 30.792 29.762 -0.024 0.000 1.405 129 H HN 0.064 nan 8.280 nan 0.000 0.586 130 P HA 0.179 nan 4.420 nan 0.000 0.250 130 P C -0.683 176.474 177.300 -0.238 0.000 1.808 130 P CA -0.454 62.246 63.100 -0.667 0.000 1.117 130 P CB 0.138 31.332 31.700 -0.844 0.000 1.602 131 S N 1.036 116.652 115.700 -0.139 0.000 2.592 131 S HA 0.222 4.685 4.470 -0.012 0.000 0.271 131 S C 0.527 175.092 174.600 -0.060 0.000 1.326 131 S CA -0.407 57.740 58.200 -0.088 0.000 1.024 131 S CB 0.865 64.024 63.200 -0.068 0.000 0.921 131 S HN 0.075 nan 8.310 nan 0.000 0.527 132 K N 1.706 122.072 120.400 -0.058 0.000 2.270 132 K HA 0.371 4.684 4.320 -0.012 0.000 0.276 132 K C -0.364 176.211 176.600 -0.042 0.000 1.023 132 K CA 0.119 56.381 56.287 -0.042 0.000 0.955 132 K CB 0.494 32.964 32.500 -0.049 0.000 0.975 132 K HN 0.505 nan 8.250 nan 0.000 0.471 133 I N 3.774 124.333 120.570 -0.018 0.000 2.474 133 I HA 0.365 4.527 4.170 -0.012 0.000 0.294 133 I C -0.007 176.115 176.117 0.008 0.000 1.005 133 I CA -0.771 60.522 61.300 -0.013 0.000 1.113 133 I CB 1.448 39.450 38.000 0.005 0.000 1.289 133 I HN 0.302 nan 8.210 nan 0.000 0.436 134 I N 6.552 127.117 120.570 -0.008 0.000 2.389 134 I HA 0.302 4.465 4.170 -0.012 0.000 0.288 134 I C -0.779 175.380 176.117 0.069 0.000 0.999 134 I CA -0.687 60.634 61.300 0.034 0.000 1.129 134 I CB 1.887 39.861 38.000 -0.044 0.000 1.288 134 I HN 0.337 nan 8.210 nan 0.000 0.444 135 L N 8.671 129.964 121.223 0.116 0.000 2.309 135 L HA 0.657 4.990 4.340 -0.012 0.000 0.282 135 L C -0.981 175.906 176.870 0.028 0.000 1.036 135 L CA 0.063 54.950 54.840 0.078 0.000 0.806 135 L CB 1.133 43.238 42.059 0.077 0.000 1.220 135 L HN 0.413 nan 8.230 nan 0.000 0.429 136 I N 3.761 124.301 120.570 -0.050 0.000 2.498 136 I HA 0.448 4.611 4.170 -0.012 0.000 0.290 136 I C -0.671 175.302 176.117 -0.240 0.000 1.032 136 I CA -0.459 60.690 61.300 -0.251 0.000 1.073 136 I CB 2.113 39.812 38.000 -0.501 0.000 1.251 136 I HN 0.654 nan 8.210 nan 0.000 0.426 137 S N 3.358 118.953 115.700 -0.175 0.000 2.557 137 S HA 0.463 4.926 4.470 -0.012 0.000 0.291 137 S C -0.794 173.830 174.600 0.039 0.000 1.116 137 S CA -0.357 57.837 58.200 -0.010 0.000 0.992 137 S CB 1.426 64.656 63.200 0.050 0.000 1.028 137 S HN 0.712 nan 8.310 nan 0.000 0.484 138 D N 3.171 123.673 120.400 0.171 0.000 2.785 138 D HA 0.161 4.793 4.640 -0.012 0.000 0.324 138 D C 0.203 176.620 176.300 0.194 0.000 1.523 138 D CA -0.175 53.949 54.000 0.207 0.000 0.789 138 D CB 0.639 41.641 40.800 0.336 0.000 1.171 138 D HN 0.506 nan 8.370 nan 0.000 0.447 139 V N -1.566 118.445 119.914 0.163 0.000 2.872 139 V HA 0.816 4.929 4.120 -0.012 0.000 0.307 139 V C 0.148 176.284 176.094 0.071 0.000 1.072 139 V CA -0.187 62.189 62.300 0.127 0.000 1.148 139 V CB 0.777 32.664 31.823 0.106 0.000 0.954 139 V HN 0.303 nan 8.190 nan 0.000 0.490 140 R N 1.894 122.421 120.500 0.045 0.000 2.548 140 R HA 0.834 5.167 4.340 -0.012 0.000 0.280 140 R C -0.129 176.150 176.300 -0.035 0.000 1.061 140 R CA 0.049 56.147 56.100 -0.002 0.000 0.915 140 R CB 0.746 31.059 30.300 0.022 0.000 1.210 140 R HN 2.022 nan 8.270 nan 0.000 0.442 149 S N -1.057 114.591 115.700 -0.087 0.000 2.608 149 S HA 0.211 4.674 4.470 -0.012 0.000 0.261 149 S C 0.987 175.498 174.600 -0.148 0.000 1.314 149 S CA 0.547 58.697 58.200 -0.083 0.000 0.992 149 S CB 0.565 63.719 63.200 -0.077 0.000 0.935 149 S HN 0.443 nan 8.310 nan 0.000 0.564 150 T N 1.634 116.101 114.554 -0.145 0.000 2.720 150 T HA -0.082 4.261 4.350 -0.012 0.000 0.268 150 T C 2.148 176.685 174.700 -0.272 0.000 1.037 150 T CA 1.622 63.589 62.100 -0.222 0.000 1.144 150 T CB -0.954 67.793 68.868 -0.202 0.000 0.864 150 T HN 0.819 nan 8.240 nan 0.000 0.444 151 A N 1.797 124.489 122.820 -0.213 0.000 1.972 151 A HA -0.163 4.150 4.320 -0.012 0.000 0.219 151 A C 2.108 179.555 177.584 -0.229 0.000 1.169 151 A CA 1.684 53.595 52.037 -0.211 0.000 0.635 151 A CB -0.528 18.383 19.000 -0.148 0.000 0.810 151 A HN 0.360 nan 8.150 nan 0.000 0.446 152 D N 0.083 120.354 120.400 -0.216 0.000 2.117 152 D HA -0.089 4.544 4.640 -0.012 0.000 0.198 152 D C 2.043 178.144 176.300 -0.332 0.000 0.982 152 D CA 0.975 54.840 54.000 -0.226 0.000 0.828 152 D CB -0.304 40.387 40.800 -0.181 0.000 0.967 152 D HN 0.455 nan 8.370 nan 0.000 0.464 153 L N 0.462 121.439 121.223 -0.409 0.000 1.994 153 L HA -0.158 4.174 4.340 -0.012 0.000 0.208 153 L C 2.678 179.036 176.870 -0.854 0.000 1.071 153 L CA 0.856 55.288 54.840 -0.681 0.000 0.745 153 L CB -0.614 41.122 42.059 -0.539 0.000 0.892 153 L HN 0.038 nan 8.230 nan 0.000 0.431 154 L N -0.767 120.099 121.223 -0.594 0.000 2.081 154 L HA -0.253 4.080 4.340 -0.012 0.000 0.212 154 L C 2.858 179.522 176.870 -0.343 0.000 1.080 154 L CA 1.354 55.881 54.840 -0.522 0.000 0.754 154 L CB -0.610 41.157 42.059 -0.487 0.000 0.893 154 L HN 0.265 nan 8.230 nan 0.000 0.433 155 S N -0.025 115.490 115.700 -0.308 0.000 2.382 155 S HA -0.174 4.289 4.470 -0.012 0.000 0.228 155 S C 1.647 176.131 174.600 -0.195 0.000 1.027 155 S CA 1.844 59.919 58.200 -0.209 0.000 0.991 155 S CB -0.295 62.794 63.200 -0.185 0.000 0.823 155 S HN 0.520 nan 8.310 nan 0.000 0.469 156 N N -0.848 117.670 118.700 -0.304 0.000 2.135 156 N HA -0.060 4.672 4.740 -0.012 0.000 0.186 156 N C 1.447 176.890 175.510 -0.111 0.000 1.027 156 N CA 1.525 54.427 53.050 -0.247 0.000 0.849 156 N CB -0.265 37.994 38.487 -0.380 0.000 1.002 156 N HN 0.368 nan 8.380 nan 0.000 0.425 157 Y N 1.267 121.543 120.300 -0.040 0.000 2.224 157 Y HA -0.008 4.535 4.550 -0.012 0.000 0.289 157 Y C 2.432 178.331 175.900 -0.001 0.000 1.146 157 Y CA 0.353 58.455 58.100 0.004 0.000 1.182 157 Y CB -1.031 37.444 38.460 0.025 0.000 0.983 157 Y HN 0.069 nan 8.280 nan 0.000 0.524 158 A N -0.154 122.716 122.820 0.083 0.000 1.902 158 A HA -0.168 4.145 4.320 -0.012 0.000 0.217 158 A C 2.264 179.874 177.584 0.042 0.000 1.181 158 A CA 1.619 53.686 52.037 0.049 0.000 0.623 158 A CB -1.052 17.941 19.000 -0.011 0.000 0.818 158 A HN 0.378 nan 8.150 nan 0.000 0.443 159 L N -0.118 121.121 121.223 0.026 0.000 2.093 159 L HA -0.156 4.177 4.340 -0.012 0.000 0.208 159 L C 2.428 179.333 176.870 0.059 0.000 1.085 159 L CA 2.081 56.941 54.840 0.033 0.000 0.755 159 L CB -0.661 41.410 42.059 0.021 0.000 0.904 159 L HN 0.503 nan 8.230 nan 0.000 0.435 160 Q N -0.938 118.915 119.800 0.087 0.000 2.167 160 Q HA -0.160 4.173 4.340 -0.012 0.000 0.202 160 Q C 1.798 177.837 176.000 0.066 0.000 0.970 160 Q CA 1.380 57.239 55.803 0.093 0.000 0.855 160 Q CB -0.164 28.656 28.738 0.137 0.000 0.911 160 Q HN 0.541 nan 8.270 nan 0.000 0.438 161 N N 0.104 118.843 118.700 0.065 0.000 2.188 161 N HA -0.104 4.629 4.740 -0.012 0.000 0.184 161 N C 1.714 177.230 175.510 0.010 0.000 1.018 161 N CA 0.757 53.829 53.050 0.036 0.000 0.858 161 N CB -0.260 38.257 38.487 0.050 0.000 0.989 161 N HN 0.012 nan 8.380 nan 0.000 0.426 162 V N 1.191 121.116 119.914 0.018 0.000 2.626 162 V HA -0.114 3.999 4.120 -0.012 0.000 0.252 162 V C 2.156 178.252 176.094 0.003 0.000 1.067 162 V CA 1.059 63.363 62.300 0.006 0.000 1.081 162 V CB -0.343 31.488 31.823 0.014 0.000 0.686 162 V HN 0.279 nan 8.190 nan 0.000 0.468 163 M N -0.894 118.718 119.600 0.020 0.000 2.086 163 M HA -0.185 4.287 4.480 -0.012 0.000 0.261 163 M C 2.053 178.349 176.300 -0.006 0.000 1.067 163 M CA 2.132 57.445 55.300 0.023 0.000 1.116 163 M CB -0.393 32.236 32.600 0.048 0.000 1.348 163 M HN 0.266 nan 8.290 nan 0.000 0.407 164 I N -0.503 120.052 120.570 -0.025 0.000 2.286 164 I HA -0.225 3.938 4.170 -0.012 0.000 0.245 164 I C 2.533 178.576 176.117 -0.124 0.000 1.104 164 I CA 1.265 62.510 61.300 -0.092 0.000 1.397 164 I CB -0.435 37.483 38.000 -0.136 0.000 1.072 164 I HN 0.303 nan 8.210 nan 0.000 0.417 165 S N 1.369 117.015 115.700 -0.090 0.000 2.368 165 S HA -0.126 4.337 4.470 -0.012 0.000 0.225 165 S C 1.957 176.516 174.600 -0.068 0.000 1.030 165 S CA 1.143 59.292 58.200 -0.085 0.000 0.999 165 S CB -0.704 62.460 63.200 -0.060 0.000 0.844 165 S HN 0.402 nan 8.310 nan 0.000 0.459 166 I N 0.389 120.929 120.570 -0.049 0.000 2.339 166 I HA -0.013 4.150 4.170 -0.012 0.000 0.245 166 I C 2.076 178.169 176.117 -0.041 0.000 1.096 166 I CA 0.626 61.901 61.300 -0.041 0.000 1.408 166 I CB -0.344 37.638 38.000 -0.030 0.000 1.092 166 I HN 0.216 nan 8.210 nan 0.000 0.423 167 L N 0.484 121.685 121.223 -0.037 0.000 2.156 167 L HA -0.047 4.286 4.340 -0.012 0.000 0.208 167 L C 1.061 177.913 176.870 -0.029 0.000 1.095 167 L CA 1.047 55.871 54.840 -0.026 0.000 0.770 167 L CB -1.200 40.854 42.059 -0.009 0.000 0.914 167 L HN 0.418 nan 8.230 nan 0.000 0.439 168 N N 0.349 119.013 118.700 -0.061 0.000 2.671 168 N HA -0.130 4.603 4.740 -0.012 0.000 0.261 168 N C -2.308 173.183 175.510 -0.031 0.000 1.053 168 N CA -0.087 52.914 53.050 -0.080 0.000 0.732 168 N CB -0.179 38.275 38.487 -0.054 0.000 0.887 168 N HN 0.183 nan 8.380 nan 0.000 0.546 169 P HA 0.096 nan 4.420 nan 0.000 0.279 169 P C 1.202 178.634 177.300 0.219 0.000 1.252 169 P CA -0.392 62.767 63.100 0.098 0.000 0.811 169 P CB 1.249 33.034 31.700 0.142 0.000 1.035 170 V N -1.797 118.219 119.914 0.169 0.000 3.041 170 V HA 0.358 4.470 4.120 -0.012 0.000 0.260 170 V C 0.679 176.880 176.094 0.179 0.000 1.105 170 V CA 1.217 63.617 62.300 0.168 0.000 1.125 170 V CB -1.145 30.710 31.823 0.053 0.000 0.730 170 V HN 0.745 nan 8.190 nan 0.000 0.479 171 A N -0.023 122.922 122.820 0.207 0.000 2.612 171 A HA 0.836 5.149 4.320 -0.012 0.000 0.293 171 A C -0.477 177.293 177.584 0.310 0.000 1.075 171 A CA 0.117 52.239 52.037 0.141 0.000 0.680 171 A CB 1.521 20.569 19.000 0.079 0.000 1.279 171 A HN 1.297 nan 8.150 nan 0.000 0.411 172 S N -0.347 115.510 115.700 0.261 0.000 2.537 172 S HA 0.804 5.267 4.470 -0.012 0.000 0.270 172 S C -0.873 173.577 174.600 -0.250 0.000 1.142 172 S CA -0.063 58.221 58.200 0.139 0.000 0.870 172 S CB 1.602 64.948 63.200 0.244 0.000 1.112 172 S HN 1.972 nan 8.310 nan 0.000 0.466 173 S N 2.116 117.549 115.700 -0.445 0.000 2.659 173 S HA 0.691 5.153 4.470 -0.012 0.000 0.312 173 S C -1.157 173.283 174.600 -0.268 0.000 1.114 173 S CA -0.722 57.092 58.200 -0.643 0.000 1.063 173 S CB -0.114 62.439 63.200 -1.079 0.000 0.996 173 S HN 0.707 nan 8.310 nan 0.000 0.478 174 L N 3.935 125.072 121.223 -0.144 0.000 2.362 174 L HA 0.579 4.911 4.340 -0.012 0.000 0.271 174 L C 0.086 176.993 176.870 0.061 0.000 1.002 174 L CA -1.014 53.814 54.840 -0.020 0.000 0.818 174 L CB 1.844 43.910 42.059 0.012 0.000 1.298 174 L HN 0.545 nan 8.230 nan 0.000 0.420 175 K N 2.790 123.262 120.400 0.122 0.000 2.416 175 K HA 0.070 4.383 4.320 -0.012 0.000 0.283 175 K C -1.301 175.487 176.600 0.314 0.000 1.037 175 K CA -0.063 56.331 56.287 0.179 0.000 0.995 175 K CB 0.771 33.381 32.500 0.183 0.000 0.938 175 K HN 0.647 nan 8.250 nan 0.000 0.475 176 W N 6.731 128.024 121.300 -0.011 0.000 2.756 176 W HA 0.323 4.974 4.660 -0.014 0.000 0.333 176 W C -1.559 174.874 176.519 -0.144 0.000 1.025 176 W CA -0.948 56.314 57.345 -0.138 0.000 1.246 176 W CB 1.207 30.541 29.460 -0.211 0.000 1.358 176 W HN 0.510 nan 8.180 nan 0.000 0.444 177 R N 5.807 125.925 120.500 -0.636 0.000 2.510 177 R HA 0.265 4.598 4.340 -0.012 0.000 0.294 177 R C -0.965 174.627 176.300 -1.181 0.000 1.056 177 R CA -0.362 55.201 56.100 -0.896 0.000 0.918 177 R CB 1.524 31.583 30.300 -0.401 0.000 1.187 177 R HN 0.573 nan 8.270 nan 0.000 0.437 178 C N 6.047 124.371 119.300 -1.626 0.000 2.653 178 C HA 0.287 4.739 4.460 -0.012 0.000 0.421 178 C C -1.888 172.742 174.990 -0.599 0.000 1.334 178 C CA -1.143 57.236 59.018 -1.064 0.000 1.885 178 C CB 0.058 27.141 27.740 -1.095 0.000 2.645 178 C HN 0.564 nan 8.230 nan 0.000 0.601 179 P HA 0.050 nan 4.420 nan 0.000 0.269 179 P C -0.948 176.308 177.300 -0.073 0.000 1.215 179 P CA 0.252 63.204 63.100 -0.248 0.000 0.780 179 P CB 0.324 31.991 31.700 -0.054 0.000 0.898 180 W N 3.875 125.242 121.300 0.113 0.000 2.210 180 W HA 0.092 4.747 4.660 -0.009 0.000 0.330 180 W C -0.960 175.683 176.519 0.207 0.000 1.334 180 W CA -1.561 55.832 57.345 0.080 0.000 1.227 180 W CB -0.450 28.999 29.460 -0.019 0.000 1.178 180 W HN 0.464 nan 8.180 nan 0.000 0.560 181 P HA -0.272 nan 4.420 nan 0.000 0.216 181 P C 0.936 178.397 177.300 0.270 0.000 1.150 181 P CA 2.146 65.406 63.100 0.267 0.000 0.843 181 P CB 0.064 31.828 31.700 0.107 0.000 0.787 182 D N -0.970 119.567 120.400 0.229 0.000 2.363 182 D HA -0.117 4.516 4.640 -0.012 0.000 0.226 182 D C 1.092 177.513 176.300 0.201 0.000 1.020 182 D CA 0.570 54.676 54.000 0.176 0.000 0.892 182 D CB -0.727 40.141 40.800 0.113 0.000 0.900 182 D HN 0.280 nan 8.370 nan 0.000 0.531 183 Q N -0.580 119.383 119.800 0.271 0.000 2.129 183 Q HA 0.112 4.445 4.340 -0.012 0.000 0.274 183 Q C -0.726 175.412 176.000 0.230 0.000 0.854 183 Q CA -0.550 55.380 55.803 0.211 0.000 1.123 183 Q CB 0.632 29.486 28.738 0.194 0.000 1.226 183 Q HN 0.332 nan 8.270 nan 0.000 0.454 184 W N 0.599 121.949 121.300 0.084 0.000 2.190 184 W HA 0.134 4.792 4.660 -0.003 0.000 0.330 184 W C -0.033 176.528 176.519 0.070 0.000 1.299 184 W CA 0.555 57.953 57.345 0.089 0.000 1.215 184 W CB 0.629 30.147 29.460 0.097 0.000 1.147 184 W HN 0.268 nan 8.180 nan 0.000 0.563 185 I N 2.527 122.767 120.570 -0.550 0.000 3.650 185 I HA 0.027 4.190 4.170 -0.012 0.000 0.261 185 I C -0.357 175.594 176.117 -0.278 0.000 1.154 185 I CA 0.453 61.569 61.300 -0.306 0.000 1.418 185 I CB 0.603 38.429 38.000 -0.289 0.000 1.539 185 I HN 0.205 nan 8.210 nan 0.000 0.449 186 K N 0.314 120.429 120.400 -0.474 0.000 2.568 186 K HA 0.379 4.692 4.320 -0.012 0.000 0.273 186 K C -1.832 174.804 176.600 0.061 0.000 0.951 186 K CA -0.861 55.371 56.287 -0.092 0.000 0.854 186 K CB 1.603 34.096 32.500 -0.011 0.000 1.424 186 K HN -0.280 nan 8.250 nan 0.000 0.427 187 D N 1.765 122.403 120.400 0.398 0.000 2.414 187 D HA 0.302 4.935 4.640 -0.012 0.000 0.242 187 D C -0.404 176.139 176.300 0.406 0.000 1.129 187 D CA 0.308 54.602 54.000 0.490 0.000 0.885 187 D CB 0.250 41.241 40.800 0.319 0.000 1.198 187 D HN 0.472 nan 8.370 nan 0.000 0.437 188 F N -0.829 119.204 119.950 0.138 0.000 2.706 188 F HA 0.654 5.176 4.527 -0.008 0.000 0.328 188 F C -1.264 174.542 175.800 0.010 0.000 1.123 188 F CA -1.306 56.775 58.000 0.135 0.000 0.978 188 F CB 1.123 40.184 39.000 0.101 0.000 1.404 188 F HN 0.143 nan 8.300 nan 0.000 0.497 189 Y N 1.601 121.982 120.300 0.135 0.000 2.485 189 Y HA 0.730 5.272 4.550 -0.013 0.000 0.345 189 Y C -0.018 175.865 175.900 -0.028 0.000 0.998 189 Y CA -1.159 56.926 58.100 -0.025 0.000 1.059 189 Y CB 2.182 40.648 38.460 0.009 0.000 1.234 189 Y HN 0.652 nan 8.280 nan 0.000 0.461 190 I N -0.326 120.204 120.570 -0.068 0.000 2.865 190 I HA 0.693 4.856 4.170 -0.012 0.000 0.302 190 I C -3.129 172.917 176.117 -0.119 0.000 1.140 190 I CA -3.113 58.064 61.300 -0.204 0.000 1.021 190 I CB 2.361 39.947 38.000 -0.691 0.000 1.233 190 I HN 0.253 nan 8.210 nan 0.000 0.427 191 P HA 0.013 nan 4.420 nan 0.000 0.269 191 P C -0.972 176.329 177.300 0.002 0.000 1.217 191 P CA 0.227 63.343 63.100 0.028 0.000 0.783 191 P CB 0.240 31.987 31.700 0.079 0.000 0.898 192 H N 1.113 120.189 119.070 0.010 0.000 2.610 192 H HA 0.517 5.066 4.556 -0.013 0.000 0.336 192 H C 0.059 175.375 175.328 -0.021 0.000 1.087 192 H CA 0.247 56.287 56.048 -0.014 0.000 1.405 192 H CB 0.242 30.014 29.762 0.017 0.000 1.460 192 H HN 0.597 nan 8.280 nan 0.000 0.538 193 G N 3.444 111.908 108.800 -0.559 0.000 2.495 193 G HA2 0.058 4.011 3.960 -0.012 0.000 0.294 193 G HA3 0.058 4.011 3.960 -0.012 0.000 0.294 193 G C -1.530 173.182 174.900 -0.313 0.000 1.397 193 G CA -1.121 43.765 45.100 -0.356 0.000 0.790 193 G HN 0.676 nan 8.290 nan 0.000 0.486 194 N N 0.735 119.360 118.700 -0.125 0.000 2.499 194 N HA 0.351 5.084 4.740 -0.012 0.000 0.281 194 N C -0.298 175.336 175.510 0.206 0.000 1.098 194 N CA -0.527 52.512 53.050 -0.018 0.000 0.979 194 N CB 1.029 39.479 38.487 -0.062 0.000 1.121 194 N HN 0.151 nan 8.380 nan 0.000 0.466 195 K N 2.617 123.210 120.400 0.321 0.000 2.142 195 K HA 0.075 4.387 4.320 -0.012 0.000 0.250 195 K C -0.236 176.637 176.600 0.455 0.000 1.148 195 K CA -0.014 56.504 56.287 0.385 0.000 1.040 195 K CB -0.016 32.745 32.500 0.434 0.000 1.569 195 K HN 0.624 nan 8.250 nan 0.000 0.361 196 M N 3.908 123.730 119.600 0.370 0.000 2.268 196 M HA -0.020 4.453 4.480 -0.012 0.000 0.349 196 M C -0.700 175.655 176.300 0.091 0.000 1.485 196 M CA -0.310 55.082 55.300 0.154 0.000 1.094 196 M CB 0.248 32.968 32.600 0.200 0.000 1.843 196 M HN 0.198 nan 8.290 nan 0.000 0.460 197 L N 5.578 126.816 121.223 0.025 0.000 2.439 197 L HA 0.159 4.492 4.340 -0.012 0.000 0.269 197 L C 0.076 176.987 176.870 0.068 0.000 1.179 197 L CA 0.681 55.596 54.840 0.125 0.000 0.828 197 L CB 1.027 43.194 42.059 0.180 0.000 1.106 197 L HN 0.629 nan 8.230 nan 0.000 0.467 198 Q N 5.232 125.057 119.800 0.041 0.000 2.394 198 Q HA 0.353 4.686 4.340 -0.012 0.000 0.259 198 Q C -2.175 173.700 176.000 -0.208 0.000 1.021 198 Q CA -1.812 53.931 55.803 -0.101 0.000 0.805 198 Q CB 1.580 30.301 28.738 -0.028 0.000 1.226 198 Q HN 0.399 nan 8.270 nan 0.000 0.476 199 P HA 0.032 nan 4.420 nan 0.000 0.272 199 P C -0.328 176.746 177.300 -0.376 0.000 1.223 199 P CA 0.044 62.773 63.100 -0.617 0.000 0.784 199 P CB 0.505 31.656 31.700 -0.915 0.000 0.923 200 F N -2.729 117.151 119.950 -0.117 0.000 2.914 200 F HA -0.274 4.246 4.527 -0.013 0.000 0.304 200 F C 1.116 176.878 175.800 -0.063 0.000 0.712 200 F CA 0.449 58.392 58.000 -0.095 0.000 1.211 200 F CB -2.084 36.838 39.000 -0.130 0.000 1.515 200 F HN 0.415 nan 8.300 nan 0.000 0.350 201 A N -0.245 122.587 122.820 0.020 0.000 2.327 201 A HA 0.550 4.863 4.320 -0.012 0.000 0.255 201 A C -1.857 175.750 177.584 0.037 0.000 1.099 201 A CA -0.948 51.110 52.037 0.034 0.000 0.801 201 A CB -0.073 18.939 19.000 0.020 0.000 1.062 201 A HN -0.022 nan 8.150 nan 0.000 0.496 202 P HA 0.072 nan 4.420 nan 0.000 0.268 202 P C 0.866 178.168 177.300 0.004 0.000 1.208 202 P CA 0.300 63.431 63.100 0.051 0.000 0.777 202 P CB 0.495 32.245 31.700 0.083 0.000 0.875 203 S N 0.738 116.415 115.700 -0.038 0.000 2.393 203 S HA -0.235 4.227 4.470 -0.012 0.000 0.234 203 S C 0.879 175.188 174.600 -0.484 0.000 1.064 203 S CA 1.859 59.911 58.200 -0.247 0.000 1.088 203 S CB -0.899 62.173 63.200 -0.213 0.000 0.939 203 S HN 0.543 nan 8.310 nan 0.000 0.448 204 Y N 0.721 121.077 120.300 0.093 0.000 2.720 204 Y HA 0.462 5.004 4.550 -0.013 0.000 0.268 204 Y C 0.752 176.751 175.900 0.166 0.000 1.142 204 Y CA -0.680 57.503 58.100 0.139 0.000 1.193 204 Y CB 0.096 38.674 38.460 0.196 0.000 1.176 204 Y HN 0.066 nan 8.280 nan 0.000 0.542 205 S N 0.681 116.496 115.700 0.193 0.000 2.564 205 S HA 0.469 4.932 4.470 -0.012 0.000 0.278 205 S C 1.091 175.813 174.600 0.203 0.000 1.333 205 S CA 0.258 58.573 58.200 0.193 0.000 1.048 205 S CB 0.973 64.242 63.200 0.116 0.000 0.900 205 S HN 0.447 nan 8.310 nan 0.000 0.505 206 A N 3.424 126.384 122.820 0.233 0.000 2.503 206 A HA 0.320 4.633 4.320 -0.012 0.000 0.263 206 A C 0.517 178.091 177.584 -0.017 0.000 1.258 206 A CA -0.370 51.779 52.037 0.187 0.000 0.936 206 A CB -0.146 19.066 19.000 0.353 0.000 1.070 206 A HN 0.855 nan 8.150 nan 0.000 0.522 207 E N 1.219 121.411 120.200 -0.014 0.000 2.354 207 E HA 0.450 4.793 4.350 -0.012 0.000 0.269 207 E C -0.089 176.495 176.600 -0.027 0.000 1.036 207 E CA -0.178 56.175 56.400 -0.078 0.000 0.876 207 E CB 0.425 30.117 29.700 -0.014 0.000 1.009 207 E HN 0.590 nan 8.360 nan 0.000 0.416 208 M N 1.822 121.400 119.600 -0.038 0.000 2.843 208 M HA 0.621 5.094 4.480 -0.012 0.000 0.273 208 M C -1.297 175.067 176.300 0.107 0.000 1.286 208 M CA -1.205 54.130 55.300 0.058 0.000 0.807 208 M CB 1.772 34.436 32.600 0.107 0.000 1.684 208 M HN 0.114 nan 8.290 nan 0.000 0.458 209 R N 1.605 122.183 120.500 0.130 0.000 2.437 209 R HA 0.662 4.995 4.340 -0.012 0.000 0.310 209 R C -1.559 174.818 176.300 0.129 0.000 0.955 209 R CA -0.813 55.351 56.100 0.107 0.000 0.851 209 R CB 1.275 31.609 30.300 0.057 0.000 1.161 209 R HN 0.764 nan 8.270 nan 0.000 0.446 210 L N 4.288 125.560 121.223 0.082 0.000 2.255 210 L HA 0.431 4.764 4.340 -0.012 0.000 0.289 210 L C -0.940 175.891 176.870 -0.064 0.000 1.046 210 L CA -0.117 54.737 54.840 0.024 0.000 0.816 210 L CB 0.512 42.527 42.059 -0.074 0.000 1.197 210 L HN 0.486 nan 8.230 nan 0.000 0.427 211 L N 4.626 125.837 121.223 -0.020 0.000 2.282 211 L HA 0.650 4.982 4.340 -0.012 0.000 0.288 211 L C -0.112 176.736 176.870 -0.038 0.000 1.033 211 L CA -0.348 54.463 54.840 -0.049 0.000 0.807 211 L CB 1.379 43.532 42.059 0.158 0.000 1.209 211 L HN 0.596 nan 8.230 nan 0.000 0.423 212 S N 3.787 119.442 115.700 -0.076 0.000 2.541 212 S HA 0.681 5.144 4.470 -0.012 0.000 0.280 212 S C -0.578 173.778 174.600 -0.406 0.000 1.112 212 S CA -0.584 57.462 58.200 -0.257 0.000 0.925 212 S CB 2.361 65.344 63.200 -0.361 0.000 1.067 212 S HN 0.386 nan 8.310 nan 0.000 0.479 213 I N 2.552 122.862 120.570 -0.433 0.000 2.406 213 I HA 0.363 4.526 4.170 -0.012 0.000 0.290 213 I C -1.489 174.367 176.117 -0.435 0.000 0.999 213 I CA -0.739 60.352 61.300 -0.349 0.000 1.124 213 I CB 1.332 39.270 38.000 -0.103 0.000 1.289 213 I HN 0.596 nan 8.210 nan 0.000 0.441 214 Y N 3.858 124.192 120.300 0.057 0.000 2.367 214 Y HA 0.340 4.884 4.550 -0.010 0.000 0.342 214 Y C 0.567 176.487 175.900 0.033 0.000 0.979 214 Y CA -0.657 57.470 58.100 0.044 0.000 1.161 214 Y CB 1.246 39.727 38.460 0.035 0.000 1.155 214 Y HN 0.377 nan 8.280 nan 0.000 0.503 215 T N 3.091 117.742 114.554 0.161 0.000 2.795 215 T HA 0.578 4.921 4.350 -0.012 0.000 0.282 215 T C 0.680 175.432 174.700 0.086 0.000 0.980 215 T CA 0.104 62.260 62.100 0.095 0.000 1.012 215 T CB 1.149 70.054 68.868 0.061 0.000 0.936 215 T HN 1.079 nan 8.240 nan 0.000 0.457 216 G N 3.191 112.026 108.800 0.059 0.000 2.528 216 G HA2 -0.217 3.735 3.960 -0.012 0.000 0.262 216 G HA3 -0.217 3.735 3.960 -0.012 0.000 0.262 216 G C 0.234 175.157 174.900 0.039 0.000 1.200 216 G CA 0.371 45.495 45.100 0.040 0.000 0.951 216 G HN 0.849 nan 8.290 nan 0.000 0.566 217 E N 0.397 120.611 120.200 0.023 0.000 2.693 217 E HA 0.235 4.578 4.350 -0.012 0.000 0.214 217 E C 0.052 176.651 176.600 -0.001 0.000 0.990 217 E CA -0.261 56.142 56.400 0.006 0.000 1.047 217 E CB 0.068 29.766 29.700 -0.003 0.000 1.039 217 E HN 0.478 nan 8.360 nan 0.000 0.475 218 N N 1.684 120.395 118.700 0.020 0.000 2.508 218 N HA 0.357 5.090 4.740 -0.012 0.000 0.285 218 N C -0.851 174.677 175.510 0.030 0.000 1.144 218 N CA -0.252 52.809 53.050 0.018 0.000 0.978 218 N CB 1.413 39.917 38.487 0.028 0.000 1.180 218 N HN 0.105 nan 8.380 nan 0.000 0.484 219 M N 1.674 121.280 119.600 0.010 0.000 2.035 219 M HA 0.308 4.781 4.480 -0.012 0.000 0.286 219 M C -1.133 175.192 176.300 0.043 0.000 0.907 219 M CA -0.779 54.528 55.300 0.011 0.000 0.935 219 M CB 0.775 33.333 32.600 -0.071 0.000 1.557 219 M HN 0.520 nan 8.290 nan 0.000 0.426 220 R N 4.341 124.899 120.500 0.097 0.000 2.357 220 R HA 0.744 5.077 4.340 -0.012 0.000 0.296 220 R C -1.799 174.573 176.300 0.120 0.000 1.052 220 R CA -0.048 56.096 56.100 0.073 0.000 0.988 220 R CB 0.776 31.088 30.300 0.021 0.000 1.025 220 R HN 0.758 nan 8.270 nan 0.000 0.469 221 L N 2.412 123.702 121.223 0.111 0.000 2.309 221 L HA 0.660 4.993 4.340 -0.012 0.000 0.261 221 L C -0.444 176.546 176.870 0.200 0.000 1.021 221 L CA -1.158 53.781 54.840 0.165 0.000 0.823 221 L CB 2.529 44.707 42.059 0.198 0.000 1.366 221 L HN 0.865 nan 8.230 nan 0.000 0.423 222 T N -2.100 112.543 114.554 0.148 0.000 2.916 222 T HA 0.457 4.800 4.350 -0.012 0.000 0.298 222 T C -0.646 173.877 174.700 -0.295 0.000 1.031 222 T CA -0.902 61.204 62.100 0.011 0.000 0.993 222 T CB 2.210 71.077 68.868 -0.001 0.000 1.045 222 T HN 0.577 nan 8.240 nan 0.000 0.454 223 R N 1.218 121.357 120.500 -0.602 0.000 2.539 223 R HA 0.614 4.947 4.340 -0.012 0.000 0.275 223 R C -0.932 175.040 176.300 -0.547 0.000 1.077 223 R CA -0.567 54.876 56.100 -1.095 0.000 1.097 223 R CB 1.028 30.750 30.300 -0.963 0.000 1.018 223 R HN 0.623 nan 8.270 nan 0.000 0.483 224 V N 3.843 123.432 119.914 -0.542 0.000 2.577 224 V HA 0.503 4.616 4.120 -0.012 0.000 0.303 224 V C -0.511 175.529 176.094 -0.089 0.000 1.042 224 V CA -0.161 61.946 62.300 -0.322 0.000 0.872 224 V CB 1.869 33.439 31.823 -0.423 0.000 0.998 224 V HN 1.055 nan 8.190 nan 0.000 0.423 225 T N 2.495 116.999 114.554 -0.083 0.000 2.927 225 T HA 0.410 4.753 4.350 -0.012 0.000 0.286 225 T C 0.934 175.143 174.700 -0.818 0.000 1.040 225 T CA -0.054 61.959 62.100 -0.146 0.000 1.010 225 T CB 1.671 70.453 68.868 -0.144 0.000 1.177 225 T HN 0.766 nan 8.240 nan 0.000 0.546 226 K N 0.256 119.830 120.400 -1.378 0.000 2.103 226 K HA -0.150 4.163 4.320 -0.012 0.000 0.207 226 K C 2.269 178.476 176.600 -0.654 0.000 1.048 226 K CA 2.049 57.389 56.287 -1.577 0.000 0.930 226 K CB -0.637 31.169 32.500 -1.156 0.000 0.716 226 K HN 0.712 nan 8.250 nan 0.000 0.444 227 S N 0.627 116.085 115.700 -0.403 0.000 2.399 227 S HA -0.145 4.318 4.470 -0.012 0.000 0.231 227 S C 1.472 175.978 174.600 -0.157 0.000 1.022 227 S CA 1.378 59.451 58.200 -0.212 0.000 0.983 227 S CB -0.203 62.909 63.200 -0.146 0.000 0.803 227 S HN 0.313 nan 8.310 nan 0.000 0.480 228 D N 2.197 122.496 120.400 -0.169 0.000 2.149 228 D HA 0.078 4.710 4.640 -0.012 0.000 0.201 228 D C 2.315 178.658 176.300 0.071 0.000 0.972 228 D CA 1.250 55.210 54.000 -0.065 0.000 0.835 228 D CB -0.492 40.303 40.800 -0.008 0.000 0.966 228 D HN 0.582 nan 8.370 nan 0.000 0.476 229 A N 0.981 123.795 122.820 -0.011 0.000 1.978 229 A HA -0.136 4.177 4.320 -0.012 0.000 0.220 229 A C 2.490 180.161 177.584 0.144 0.000 1.170 229 A CA 1.062 53.168 52.037 0.116 0.000 0.636 229 A CB -0.567 18.387 19.000 -0.076 0.000 0.810 229 A HN 0.143 nan 8.150 nan 0.000 0.448 230 V N 0.685 120.617 119.914 0.029 0.000 2.591 230 V HA -0.196 3.916 4.120 -0.012 0.000 0.249 230 V C 2.385 178.534 176.094 0.092 0.000 1.053 230 V CA 1.853 64.185 62.300 0.054 0.000 1.068 230 V CB -0.890 30.927 31.823 -0.010 0.000 0.689 230 V HN 0.773 nan 8.190 nan 0.000 0.462 231 N N -0.417 118.322 118.700 0.065 0.000 2.171 231 N HA -0.179 4.554 4.740 -0.012 0.000 0.184 231 N C 2.020 177.649 175.510 0.199 0.000 1.021 231 N CA 1.390 54.482 53.050 0.070 0.000 0.854 231 N CB -0.130 38.347 38.487 -0.016 0.000 0.994 231 N HN 0.537 nan 8.380 nan 0.000 0.426 232 Y N 1.481 121.891 120.300 0.182 0.000 2.165 232 Y HA -0.192 4.352 4.550 -0.011 0.000 0.286 232 Y C 2.728 178.770 175.900 0.237 0.000 1.155 232 Y CA 1.654 59.839 58.100 0.141 0.000 1.164 232 Y CB -0.114 38.286 38.460 -0.100 0.000 0.978 232 Y HN 0.265 nan 8.280 nan 0.000 0.513 233 E N 0.617 121.049 120.200 0.387 0.000 2.051 233 E HA -0.221 4.122 4.350 -0.012 0.000 0.192 233 E C 1.851 178.637 176.600 0.311 0.000 0.991 233 E CA 1.373 57.964 56.400 0.318 0.000 0.799 233 E CB -0.013 29.810 29.700 0.205 0.000 0.748 233 E HN 0.411 nan 8.360 nan 0.000 0.449 234 K N -0.017 120.543 120.400 0.266 0.000 2.116 234 K HA -0.046 4.267 4.320 -0.012 0.000 0.203 234 K C 2.237 179.001 176.600 0.273 0.000 1.052 234 K CA 0.584 57.026 56.287 0.259 0.000 0.952 234 K CB 0.073 32.666 32.500 0.154 0.000 0.729 234 K HN -0.014 nan 8.250 nan 0.000 0.446 235 K N 0.584 121.134 120.400 0.250 0.000 2.025 235 K HA 0.018 4.331 4.320 -0.012 0.000 0.207 235 K C 2.034 178.795 176.600 0.269 0.000 1.049 235 K CA 1.058 57.446 56.287 0.169 0.000 0.933 235 K CB -0.110 32.416 32.500 0.044 0.000 0.714 235 K HN 0.114 nan 8.250 nan 0.000 0.438 236 M N -0.430 119.410 119.600 0.400 0.000 2.296 236 M HA -0.115 4.358 4.480 -0.012 0.000 0.265 236 M C 2.103 178.586 176.300 0.304 0.000 1.064 236 M CA 1.177 56.684 55.300 0.345 0.000 1.109 236 M CB -0.922 31.904 32.600 0.376 0.000 1.396 236 M HN 0.124 nan 8.290 nan 0.000 0.430 237 Y N -0.323 120.129 120.300 0.254 0.000 2.263 237 Y HA -0.292 4.250 4.550 -0.012 0.000 0.292 237 Y C 2.633 178.654 175.900 0.203 0.000 1.130 237 Y CA 1.474 59.734 58.100 0.267 0.000 1.179 237 Y CB -0.249 38.386 38.460 0.292 0.000 0.998 237 Y HN 0.223 nan 8.280 nan 0.000 0.532 238 Y N -0.117 120.199 120.300 0.026 0.000 2.200 238 Y HA -0.256 4.287 4.550 -0.012 0.000 0.290 238 Y C 2.143 177.971 175.900 -0.120 0.000 1.137 238 Y CA 1.711 59.768 58.100 -0.071 0.000 1.163 238 Y CB -0.589 37.859 38.460 -0.020 0.000 0.988 238 Y HN 0.223 nan 8.280 nan 0.000 0.518 239 L N 1.109 122.169 121.223 -0.273 0.000 2.017 239 L HA -0.233 4.100 4.340 -0.012 0.000 0.208 239 L C 1.953 178.615 176.870 -0.347 0.000 1.073 239 L CA 2.133 56.777 54.840 -0.327 0.000 0.745 239 L CB -0.919 41.091 42.059 -0.082 0.000 0.894 239 L HN 0.239 nan 8.230 nan 0.000 0.432 240 N N -0.123 118.426 118.700 -0.252 0.000 2.080 240 N HA -0.199 4.534 4.740 -0.012 0.000 0.189 240 N C 1.867 177.132 175.510 -0.408 0.000 1.036 240 N CA 1.497 54.357 53.050 -0.316 0.000 0.846 240 N CB -0.253 38.091 38.487 -0.239 0.000 1.015 240 N HN 0.285 nan 8.380 nan 0.000 0.423 241 K N 0.708 120.872 120.400 -0.392 0.000 2.025 241 K HA 0.035 4.347 4.320 -0.012 0.000 0.207 241 K C 1.653 178.071 176.600 -0.302 0.000 1.049 241 K CA 0.995 57.098 56.287 -0.306 0.000 0.933 241 K CB -0.024 32.155 32.500 -0.535 0.000 0.714 241 K HN 0.006 nan 8.250 nan 0.000 0.438 242 I N -0.259 120.048 120.570 -0.438 0.000 2.834 242 I HA -0.058 4.105 4.170 -0.012 0.000 0.239 242 I C 2.233 178.082 176.117 -0.446 0.000 1.073 242 I CA 0.577 61.618 61.300 -0.431 0.000 1.459 242 I CB -1.215 36.449 38.000 -0.561 0.000 1.288 242 I HN -0.084 nan 8.210 nan 0.000 0.455 243 V N 1.825 121.368 119.914 -0.618 0.000 2.252 243 V HA -0.273 3.840 4.120 -0.012 0.000 0.249 243 V C 2.583 178.230 176.094 -0.746 0.000 1.056 243 V CA 1.949 63.868 62.300 -0.635 0.000 1.022 243 V CB -1.003 30.466 31.823 -0.590 0.000 0.641 243 V HN 0.374 nan 8.190 nan 0.000 0.445 244 R N 0.404 120.552 120.500 -0.587 0.000 2.285 244 R HA -0.042 4.291 4.340 -0.012 0.000 0.213 244 R C 1.410 177.613 176.300 -0.163 0.000 1.068 244 R CA 0.784 56.678 56.100 -0.345 0.000 1.004 244 R CB -0.313 29.860 30.300 -0.211 0.000 0.873 244 R HN 0.516 nan 8.270 nan 0.000 0.467 245 N N 0.637 119.219 118.700 -0.197 0.000 2.314 245 N HA 0.010 4.743 4.740 -0.012 0.000 0.200 245 N C -0.455 175.017 175.510 -0.064 0.000 1.135 245 N CA 0.398 53.387 53.050 -0.102 0.000 0.835 245 N CB 0.456 38.878 38.487 -0.109 0.000 0.989 245 N HN -0.009 nan 8.380 nan 0.000 0.478 246 K N 0.752 121.112 120.400 -0.068 0.000 2.143 246 K HA 0.332 4.644 4.320 -0.012 0.000 0.272 246 K C -0.233 176.390 176.600 0.038 0.000 1.001 246 K CA -0.557 55.713 56.287 -0.029 0.000 0.915 246 K CB 2.119 34.583 32.500 -0.061 0.000 1.047 246 K HN -0.287 nan 8.250 nan 0.000 0.458 247 V N 3.175 123.096 119.914 0.011 0.000 2.311 247 V HA 0.132 4.245 4.120 -0.012 0.000 0.275 247 V C -0.025 176.052 176.094 -0.028 0.000 1.022 247 V CA -0.978 61.333 62.300 0.019 0.000 0.830 247 V CB 1.382 33.215 31.823 0.016 0.000 1.012 247 V HN 0.379 nan 8.190 nan 0.000 0.452 248 V N 6.532 126.404 119.914 -0.070 0.000 2.326 248 V HA 0.019 4.132 4.120 -0.012 0.000 0.249 248 V C 1.479 177.518 176.094 -0.092 0.000 1.114 248 V CA 0.348 62.526 62.300 -0.203 0.000 1.028 248 V CB 0.685 32.143 31.823 -0.608 0.000 1.170 248 V HN 0.856 nan 8.190 nan 0.000 0.494 249 V N 2.577 122.452 119.914 -0.066 0.000 2.720 249 V HA -0.199 3.914 4.120 -0.012 0.000 0.256 249 V C 1.649 177.725 176.094 -0.030 0.000 1.082 249 V CA 2.110 64.391 62.300 -0.033 0.000 1.101 249 V CB -1.226 30.578 31.823 -0.031 0.000 0.693 249 V HN 0.951 nan 8.190 nan 0.000 0.479 250 N N -1.115 117.556 118.700 -0.049 0.000 2.398 250 N HA 0.018 4.750 4.740 -0.012 0.000 0.188 250 N C 0.462 175.986 175.510 0.022 0.000 1.122 250 N CA -0.280 52.756 53.050 -0.024 0.000 0.866 250 N CB -0.126 38.344 38.487 -0.028 0.000 0.970 250 N HN 0.513 nan 8.380 nan 0.000 0.462 251 F N 2.383 122.215 119.950 -0.198 0.000 2.405 251 F HA 0.242 4.761 4.527 -0.012 0.000 0.358 251 F C -0.306 175.453 175.800 -0.069 0.000 1.151 251 F CA -1.990 55.901 58.000 -0.182 0.000 1.161 251 F CB 0.258 39.070 39.000 -0.314 0.000 1.245 251 F HN -0.022 nan 8.300 nan 0.000 0.545 252 D N 5.920 126.154 120.400 -0.277 0.000 2.435 252 D HA 0.164 4.797 4.640 -0.012 0.000 0.230 252 D C -1.387 174.656 176.300 -0.428 0.000 1.215 252 D CA 0.592 54.428 54.000 -0.273 0.000 0.947 252 D CB -0.265 40.451 40.800 -0.140 0.000 1.048 252 D HN 0.554 nan 8.370 nan 0.000 0.512 253 Y N 2.289 122.188 120.300 -0.667 0.000 2.592 253 Y HA 0.268 4.811 4.550 -0.012 0.000 0.334 253 Y C -2.020 173.671 175.900 -0.349 0.000 1.136 253 Y CA -1.802 55.919 58.100 -0.631 0.000 1.042 253 Y CB 1.754 39.469 38.460 -1.243 0.000 1.325 253 Y HN 0.161 nan 8.280 nan 0.000 0.457 254 P HA -0.151 nan 4.420 nan 0.000 0.217 254 P C -0.860 176.257 177.300 -0.304 0.000 1.148 254 P CA 1.667 64.483 63.100 -0.472 0.000 0.834 254 P CB 0.172 31.512 31.700 -0.599 0.000 0.783 255 N N -1.500 117.082 118.700 -0.197 0.000 2.399 255 N HA 0.166 4.899 4.740 -0.012 0.000 0.284 255 N C 0.074 175.692 175.510 0.180 0.000 1.025 255 N CA -0.365 52.582 53.050 -0.171 0.000 0.885 255 N CB 0.899 38.931 38.487 -0.758 0.000 1.339 255 N HN -0.205 nan 8.380 nan 0.000 0.487 256 Q N 0.828 120.720 119.800 0.153 0.000 2.319 256 Q HA 0.120 4.453 4.340 -0.012 0.000 0.202 256 Q C -0.593 175.562 176.000 0.258 0.000 0.896 256 Q CA 0.145 56.137 55.803 0.316 0.000 0.942 256 Q CB 0.499 29.330 28.738 0.156 0.000 1.083 256 Q HN 0.602 nan 8.270 nan 0.000 0.510 257 E N -0.128 120.229 120.200 0.261 0.000 2.398 257 E HA -0.094 4.249 4.350 -0.012 0.000 0.263 257 E C 0.068 176.850 176.600 0.303 0.000 1.046 257 E CA -0.049 56.517 56.400 0.277 0.000 0.908 257 E CB 0.378 30.289 29.700 0.351 0.000 0.963 257 E HN 0.129 nan 8.360 nan 0.000 0.431 258 Y N 3.025 123.375 120.300 0.084 0.000 2.062 258 Y HA -0.394 4.149 4.550 -0.012 0.000 0.276 258 Y C 1.430 177.358 175.900 0.048 0.000 1.189 258 Y CA 2.484 60.612 58.100 0.047 0.000 1.130 258 Y CB -0.026 38.419 38.460 -0.025 0.000 0.959 258 Y HN 0.645 nan 8.280 nan 0.000 0.499 259 D N -1.177 119.252 120.400 0.048 0.000 2.228 259 D HA -0.230 4.403 4.640 -0.012 0.000 0.203 259 D C 1.779 177.836 176.300 -0.404 0.000 0.988 259 D CA 1.764 55.523 54.000 -0.401 0.000 0.864 259 D CB -0.496 39.760 40.800 -0.906 0.000 0.928 259 D HN 0.528 nan 8.370 nan 0.000 0.469 260 Y N -1.178 119.142 120.300 0.032 0.000 2.420 260 Y HA -0.002 4.541 4.550 -0.011 0.000 0.292 260 Y C 1.939 177.877 175.900 0.062 0.000 1.119 260 Y CA 0.179 58.422 58.100 0.239 0.000 1.229 260 Y CB -0.206 38.531 38.460 0.461 0.000 1.026 260 Y HN -0.062 nan 8.280 nan 0.000 0.554 261 F N -0.022 119.731 119.950 -0.328 0.000 2.128 261 F HA -0.146 4.374 4.527 -0.012 0.000 0.295 261 F C 2.587 178.144 175.800 -0.406 0.000 1.100 261 F CA 1.867 59.327 58.000 -0.900 0.000 1.260 261 F CB -0.962 37.433 39.000 -1.008 0.000 1.009 261 F HN 0.164 nan 8.300 nan 0.000 0.476 262 H N -0.555 118.109 119.070 -0.676 0.000 2.353 262 H HA -0.226 4.322 4.556 -0.012 0.000 0.300 262 H C 2.417 177.554 175.328 -0.320 0.000 1.090 262 H CA 1.674 57.329 56.048 -0.654 0.000 1.327 262 H CB -0.117 29.246 29.762 -0.665 0.000 1.383 262 H HN 0.398 nan 8.280 nan 0.000 0.508 263 M N -0.094 119.431 119.600 -0.126 0.000 2.159 263 M HA -0.225 4.248 4.480 -0.012 0.000 0.263 263 M C 2.042 178.371 176.300 0.048 0.000 1.063 263 M CA 1.709 56.986 55.300 -0.039 0.000 1.110 263 M CB -0.281 32.393 32.600 0.124 0.000 1.374 263 M HN 0.405 nan 8.290 nan 0.000 0.411 264 Y N 0.459 120.725 120.300 -0.056 0.000 2.165 264 Y HA -0.264 4.278 4.550 -0.012 0.000 0.286 264 Y C 1.547 177.365 175.900 -0.136 0.000 1.155 264 Y CA 2.178 60.221 58.100 -0.095 0.000 1.164 264 Y CB -0.541 37.885 38.460 -0.056 0.000 0.978 264 Y HN 0.234 nan 8.280 nan 0.000 0.513 265 F N -0.408 119.503 119.950 -0.065 0.000 2.269 265 F HA -0.256 4.263 4.527 -0.012 0.000 0.301 265 F C 2.244 177.983 175.800 -0.101 0.000 1.082 265 F CA 1.404 59.330 58.000 -0.123 0.000 1.360 265 F CB -0.234 38.618 39.000 -0.246 0.000 1.041 265 F HN 0.121 nan 8.300 nan 0.000 0.512 266 M N -0.876 118.734 119.600 0.018 0.000 2.248 266 M HA -0.110 4.363 4.480 -0.012 0.000 0.265 266 M C 2.129 178.503 176.300 0.123 0.000 1.079 266 M CA 1.334 56.643 55.300 0.016 0.000 1.150 266 M CB -0.508 31.974 32.600 -0.195 0.000 1.366 266 M HN 0.118 nan 8.290 nan 0.000 0.433 267 L N 0.497 121.709 121.223 -0.019 0.000 2.131 267 L HA -0.161 4.172 4.340 -0.012 0.000 0.210 267 L C 2.618 179.393 176.870 -0.158 0.000 1.092 267 L CA 1.058 55.861 54.840 -0.062 0.000 0.759 267 L CB -0.724 41.287 42.059 -0.081 0.000 0.903 267 L HN 0.390 nan 8.230 nan 0.000 0.435 268 R N 0.022 120.347 120.500 -0.292 0.000 2.328 268 R HA -0.106 4.227 4.340 -0.012 0.000 0.207 268 R C 1.691 177.866 176.300 -0.208 0.000 1.056 268 R CA 1.507 57.401 56.100 -0.343 0.000 1.016 268 R CB -0.839 29.153 30.300 -0.513 0.000 0.872 268 R HN 0.383 nan 8.270 nan 0.000 0.471 269 T N -2.466 112.028 114.554 -0.101 0.000 3.060 269 T HA 0.214 4.557 4.350 -0.012 0.000 0.249 269 T C 0.702 175.248 174.700 -0.256 0.000 1.079 269 T CA -0.374 61.657 62.100 -0.114 0.000 1.013 269 T CB 0.199 69.110 68.868 0.072 0.000 0.975 269 T HN -0.015 nan 8.240 nan 0.000 0.518 270 V N 2.263 122.088 119.914 -0.149 0.000 2.775 270 V HA 0.310 4.423 4.120 -0.012 0.000 0.299 270 V C -0.408 175.568 176.094 -0.196 0.000 1.062 270 V CA -0.847 61.421 62.300 -0.052 0.000 1.063 270 V CB 0.077 31.910 31.823 0.015 0.000 0.994 270 V HN 0.403 nan 8.190 nan 0.000 0.483 271 Y N 1.960 122.381 120.300 0.202 0.000 2.323 271 Y HA 0.547 5.089 4.550 -0.012 0.000 0.331 271 Y C 0.462 176.481 175.900 0.199 0.000 1.092 271 Y CA -0.503 57.700 58.100 0.173 0.000 1.150 271 Y CB 1.211 39.762 38.460 0.151 0.000 1.200 271 Y HN 0.552 nan 8.280 nan 0.000 0.472 272 C N 1.845 121.302 119.300 0.262 0.000 2.771 272 C HA 0.307 4.760 4.460 -0.012 0.000 0.333 272 C C 1.348 176.425 174.990 0.145 0.000 1.267 272 C CA -0.746 58.413 59.018 0.236 0.000 1.721 272 C CB 1.953 29.890 27.740 0.330 0.000 2.222 272 C HN 0.897 nan 8.230 nan 0.000 0.485 273 N N 0.436 119.185 118.700 0.083 0.000 2.368 273 N HA 0.022 4.755 4.740 -0.012 0.000 0.176 273 N C 0.272 175.760 175.510 -0.038 0.000 1.021 273 N CA 0.575 53.635 53.050 0.017 0.000 0.888 273 N CB 0.107 38.590 38.487 -0.005 0.000 0.995 273 N HN 0.583 nan 8.380 nan 0.000 0.437 274 K N 1.315 121.664 120.400 -0.086 0.000 2.276 274 K HA 0.130 4.443 4.320 -0.012 0.000 0.283 274 K C -0.662 175.687 176.600 -0.417 0.000 1.044 274 K CA 0.031 56.111 56.287 -0.344 0.000 0.944 274 K CB 0.671 32.801 32.500 -0.616 0.000 1.012 274 K HN -0.157 nan 8.250 nan 0.000 0.472 275 T N 4.674 118.968 114.554 -0.433 0.000 2.817 275 T HA 0.314 4.657 4.350 -0.012 0.000 0.293 275 T C -0.617 173.779 174.700 -0.507 0.000 0.964 275 T CA -0.117 61.816 62.100 -0.279 0.000 1.085 275 T CB 0.090 68.866 68.868 -0.154 0.000 0.921 275 T HN 0.294 nan 8.240 nan 0.000 0.502 276 F N 3.209 123.120 119.950 -0.065 0.000 2.556 276 F HA 0.416 4.935 4.527 -0.012 0.000 0.327 276 F C -0.901 174.884 175.800 -0.025 0.000 1.059 276 F CA -2.135 55.833 58.000 -0.053 0.000 0.953 276 F CB 1.269 40.238 39.000 -0.051 0.000 1.227 276 F HN 0.377 nan 8.300 nan 0.000 0.478 277 P HA 0.048 nan 4.420 nan 0.000 0.224 277 P C 0.012 177.373 177.300 0.102 0.000 1.157 277 P CA 0.845 64.002 63.100 0.094 0.000 0.799 277 P CB 0.415 32.159 31.700 0.073 0.000 0.809 278 T N -5.482 109.153 114.554 0.134 0.000 2.812 278 T HA 0.354 4.697 4.350 -0.012 0.000 0.294 278 T C 0.813 175.558 174.700 0.075 0.000 1.159 278 T CA -0.326 61.833 62.100 0.097 0.000 1.008 278 T CB 1.303 70.227 68.868 0.093 0.000 1.289 278 T HN -0.316 nan 8.240 nan 0.000 0.514 279 T N 0.141 114.723 114.554 0.046 0.000 2.942 279 T HA 0.042 4.385 4.350 -0.012 0.000 0.265 279 T C 1.797 176.496 174.700 -0.002 0.000 1.062 279 T CA 1.173 63.254 62.100 -0.031 0.000 1.139 279 T CB -0.302 68.545 68.868 -0.035 0.000 0.883 279 T HN 0.702 nan 8.240 nan 0.000 0.468 280 K N 1.242 121.737 120.400 0.157 0.000 2.103 280 K HA -0.051 4.262 4.320 -0.012 0.000 0.207 280 K C 2.408 179.106 176.600 0.163 0.000 1.048 280 K CA 1.269 57.720 56.287 0.272 0.000 0.930 280 K CB -0.261 32.372 32.500 0.221 0.000 0.716 280 K HN 0.277 nan 8.250 nan 0.000 0.444 281 A N 1.364 124.237 122.820 0.087 0.000 1.930 281 A HA -0.164 4.149 4.320 -0.012 0.000 0.217 281 A C 2.040 179.479 177.584 -0.242 0.000 1.175 281 A CA 1.585 53.670 52.037 0.079 0.000 0.627 281 A CB -0.383 18.759 19.000 0.237 0.000 0.815 281 A HN 0.357 nan 8.150 nan 0.000 0.443 282 K N -0.274 119.785 120.400 -0.568 0.000 2.031 282 K HA -0.058 4.254 4.320 -0.012 0.000 0.205 282 K C 1.874 178.229 176.600 -0.408 0.000 1.049 282 K CA 1.456 57.074 56.287 -1.116 0.000 0.939 282 K CB -0.261 31.754 32.500 -0.809 0.000 0.717 282 K HN 0.210 nan 8.250 nan 0.000 0.438 283 V N 2.008 121.779 119.914 -0.237 0.000 2.255 283 V HA -0.292 3.821 4.120 -0.012 0.000 0.247 283 V C 2.412 178.566 176.094 0.100 0.000 1.051 283 V CA 1.767 63.998 62.300 -0.116 0.000 1.018 283 V CB -0.437 31.220 31.823 -0.276 0.000 0.641 283 V HN 0.337 nan 8.190 nan 0.000 0.445 284 L N -1.240 120.113 121.223 0.218 0.000 2.043 284 L HA -0.260 4.073 4.340 -0.012 0.000 0.212 284 L C 2.326 179.276 176.870 0.133 0.000 1.075 284 L CA 2.204 57.180 54.840 0.227 0.000 0.752 284 L CB -0.533 41.619 42.059 0.155 0.000 0.891 284 L HN 0.388 nan 8.230 nan 0.000 0.432 285 F N 0.034 119.966 119.950 -0.029 0.000 2.075 285 F HA -0.267 4.253 4.527 -0.012 0.000 0.297 285 F C 2.200 178.029 175.800 0.049 0.000 1.113 285 F CA 1.651 59.661 58.000 0.017 0.000 1.218 285 F CB -0.135 38.850 39.000 -0.024 0.000 0.984 285 F HN -0.122 nan 8.300 nan 0.000 0.472 286 L N 0.079 121.342 121.223 0.068 0.000 2.017 286 L HA -0.261 4.072 4.340 -0.012 0.000 0.208 286 L C 2.696 179.558 176.870 -0.013 0.000 1.073 286 L CA 1.821 56.679 54.840 0.031 0.000 0.745 286 L CB -0.948 41.157 42.059 0.078 0.000 0.894 286 L HN 0.306 nan 8.230 nan 0.000 0.432 287 Q N -0.103 119.713 119.800 0.027 0.000 2.084 287 Q HA -0.274 4.059 4.340 -0.012 0.000 0.202 287 Q C 2.234 178.222 176.000 -0.019 0.000 0.978 287 Q CA 1.813 57.642 55.803 0.043 0.000 0.844 287 Q CB -0.134 28.645 28.738 0.069 0.000 0.898 287 Q HN 0.484 nan 8.270 nan 0.000 0.426 288 Q N 0.240 119.992 119.800 -0.079 0.000 2.030 288 Q HA -0.170 4.163 4.340 -0.012 0.000 0.204 288 Q C 2.095 178.073 176.000 -0.037 0.000 0.986 288 Q CA 2.171 57.923 55.803 -0.085 0.000 0.843 288 Q CB -0.628 28.044 28.738 -0.110 0.000 0.904 288 Q HN 0.315 nan 8.270 nan 0.000 0.420 289 S N 0.068 115.683 115.700 -0.142 0.000 2.365 289 S HA -0.146 4.317 4.470 -0.012 0.000 0.225 289 S C 2.198 176.835 174.600 0.061 0.000 1.039 289 S CA 1.447 59.615 58.200 -0.054 0.000 1.033 289 S CB -0.376 62.741 63.200 -0.137 0.000 0.887 289 S HN 0.462 nan 8.310 nan 0.000 0.447 290 I N 0.078 120.615 120.570 -0.054 0.000 2.127 290 I HA -0.174 3.989 4.170 -0.012 0.000 0.241 290 I C 2.096 178.224 176.117 0.019 0.000 1.075 290 I CA 1.713 62.867 61.300 -0.243 0.000 1.334 290 I CB -0.457 37.427 38.000 -0.194 0.000 1.040 290 I HN 0.326 nan 8.210 nan 0.000 0.405 291 F N 0.476 120.363 119.950 -0.106 0.000 2.126 291 F HA -0.264 4.256 4.527 -0.012 0.000 0.299 291 F C 2.808 178.586 175.800 -0.036 0.000 1.096 291 F CA 1.349 59.312 58.000 -0.061 0.000 1.255 291 F CB -0.271 38.714 39.000 -0.025 0.000 0.997 291 F HN -0.042 nan 8.300 nan 0.000 0.479 292 R N 0.118 120.722 120.500 0.173 0.000 2.073 292 R HA -0.231 4.101 4.340 -0.012 0.000 0.234 292 R C 2.192 178.524 176.300 0.053 0.000 1.134 292 R CA 1.814 57.970 56.100 0.095 0.000 0.952 292 R CB -0.833 29.520 30.300 0.089 0.000 0.850 292 R HN 0.286 nan 8.270 nan 0.000 0.433 293 F N 0.823 120.759 119.950 -0.023 0.000 2.095 293 F HA -0.116 4.403 4.527 -0.012 0.000 0.298 293 F C 1.551 177.271 175.800 -0.134 0.000 1.104 293 F CA 1.556 59.540 58.000 -0.026 0.000 1.232 293 F CB -0.081 38.967 39.000 0.080 0.000 0.987 293 F HN 0.016 nan 8.300 nan 0.000 0.475 294 L N 0.227 121.402 121.223 -0.081 0.000 2.552 294 L HA -0.103 4.230 4.340 -0.012 0.000 0.227 294 L C 0.915 177.470 176.870 -0.525 0.000 1.146 294 L CA 1.020 55.670 54.840 -0.317 0.000 0.858 294 L CB -0.917 41.001 42.059 -0.234 0.000 0.969 294 L HN 0.427 nan 8.230 nan 0.000 0.451 295 N N 0.699 119.217 118.700 -0.303 0.000 2.783 295 N HA -0.187 4.546 4.740 -0.012 0.000 0.247 295 N C -0.271 175.228 175.510 -0.018 0.000 1.089 295 N CA -0.204 52.729 53.050 -0.195 0.000 0.690 295 N CB -0.645 37.653 38.487 -0.315 0.000 0.991 295 N HN 0.271 nan 8.380 nan 0.000 0.552 296 I N 1.133 121.697 120.570 -0.010 0.000 2.353 296 I HA 0.359 4.522 4.170 -0.012 0.000 0.293 296 I C -1.444 174.778 176.117 0.175 0.000 0.992 296 I CA -1.795 59.532 61.300 0.044 0.000 1.268 296 I CB 1.128 38.931 38.000 -0.328 0.000 1.387 296 I HN 0.026 nan 8.210 nan 0.000 0.478 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.196 63.100 0.160 0.000 0.800 297 P CB 0.000 31.779 31.700 0.131 0.000 0.726