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 1jtf_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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 D N 3.516 123.918 120.400 0.004 0.000 2.688 2 D HA 0.340 4.973 4.640 -0.012 0.000 0.228 2 D C 0.087 176.383 176.300 -0.007 0.000 1.116 2 D CA 0.088 54.086 54.000 -0.003 0.000 1.023 2 D CB 0.020 40.815 40.800 -0.008 0.000 1.100 2 D HN 0.401 nan 8.370 nan 0.000 0.487 3 V N -0.316 119.594 119.914 -0.007 0.000 3.295 3 V HA 0.776 4.889 4.120 -0.012 0.000 0.308 3 V C 0.190 176.270 176.094 -0.024 0.000 1.068 3 V CA -0.450 61.842 62.300 -0.013 0.000 1.062 3 V CB 1.718 33.535 31.823 -0.010 0.000 1.162 3 V HN 0.045 nan 8.190 nan 0.000 0.456 4 V N 0.555 120.447 119.914 -0.036 0.000 3.175 4 V HA 0.445 4.558 4.120 -0.012 0.000 0.264 4 V C -0.679 175.368 176.094 -0.077 0.000 1.816 4 V CA -0.120 62.151 62.300 -0.048 0.000 0.989 4 V CB 2.394 34.186 31.823 -0.052 0.000 1.332 4 V HN 1.257 nan 8.190 nan 0.000 0.466 5 S N 3.209 118.865 115.700 -0.073 0.000 2.478 5 S HA 0.859 5.322 4.470 -0.012 0.000 0.312 5 S C -1.016 173.525 174.600 -0.098 0.000 1.094 5 S CA -0.353 57.791 58.200 -0.093 0.000 1.081 5 S CB 1.288 64.455 63.200 -0.055 0.000 1.007 5 S HN 0.516 nan 8.310 nan 0.000 0.475 6 L N 2.540 123.668 121.223 -0.160 0.000 2.370 6 L HA 0.492 4.825 4.340 -0.012 0.000 0.266 6 L C 0.527 177.370 176.870 -0.044 0.000 1.002 6 L CA -0.344 54.430 54.840 -0.109 0.000 0.818 6 L CB 2.021 44.016 42.059 -0.107 0.000 1.325 6 L HN 0.462 nan 8.230 nan 0.000 0.418 7 D N 0.515 120.927 120.400 0.019 0.000 2.110 7 D HA 0.013 4.646 4.640 -0.012 0.000 0.202 7 D C -0.273 176.093 176.300 0.111 0.000 0.975 7 D CA 1.450 55.491 54.000 0.069 0.000 0.839 7 D CB 0.370 41.194 40.800 0.039 0.000 0.996 7 D HN 0.439 nan 8.370 nan 0.000 0.464 8 K N -1.172 119.192 120.400 -0.060 0.000 2.548 8 K HA 0.526 4.839 4.320 -0.012 0.000 0.282 8 K C -2.813 173.419 176.600 -0.614 0.000 1.006 8 K CA -1.742 54.206 56.287 -0.565 0.000 0.892 8 K CB 0.644 32.863 32.500 -0.468 0.000 1.499 8 K HN -0.218 nan 8.250 nan 0.000 0.433 9 P HA 0.407 nan 4.420 nan 0.000 0.286 9 P C -0.886 176.089 177.300 -0.542 0.000 1.292 9 P CA -0.611 61.992 63.100 -0.827 0.000 0.842 9 P CB 0.461 31.417 31.700 -1.240 0.000 1.207 10 F N 1.018 120.802 119.950 -0.277 0.000 2.468 10 F HA 0.129 4.649 4.527 -0.012 0.000 0.356 10 F C 1.900 177.459 175.800 -0.401 0.000 1.167 10 F CA -0.080 57.775 58.000 -0.241 0.000 1.135 10 F CB -0.354 38.552 39.000 -0.157 0.000 1.197 10 F HN 0.041 nan 8.300 nan 0.000 0.569 11 M N 2.217 121.712 119.600 -0.174 0.000 2.288 11 M HA -0.001 4.472 4.480 -0.012 0.000 0.266 11 M C -0.214 175.727 176.300 -0.599 0.000 1.072 11 M CA 1.028 56.077 55.300 -0.419 0.000 1.132 11 M CB -0.520 31.823 32.600 -0.430 0.000 1.386 11 M HN 0.341 nan 8.290 nan 0.000 0.432 12 Y N -2.206 118.157 120.300 0.105 0.000 2.512 12 Y HA 0.201 4.743 4.550 -0.012 0.000 0.348 12 Y C 0.814 176.790 175.900 0.127 0.000 0.990 12 Y CA -1.081 57.111 58.100 0.152 0.000 1.033 12 Y CB 1.028 39.579 38.460 0.151 0.000 1.259 12 Y HN -0.067 nan 8.280 nan 0.000 0.461 13 F N 1.370 121.458 119.950 0.231 0.000 2.141 13 F HA -0.288 4.234 4.527 -0.010 0.000 0.300 13 F C 1.592 177.426 175.800 0.056 0.000 1.079 13 F CA 2.017 60.102 58.000 0.142 0.000 1.264 13 F CB 0.267 39.410 39.000 0.239 0.000 1.011 13 F HN 0.628 nan 8.300 nan 0.000 0.487 14 E N 0.320 120.518 120.200 -0.004 0.000 2.409 14 E HA -0.153 4.190 4.350 -0.012 0.000 0.198 14 E C 1.799 178.294 176.600 -0.174 0.000 1.024 14 E CA 1.171 57.504 56.400 -0.112 0.000 0.861 14 E CB -0.283 29.444 29.700 0.045 0.000 0.788 14 E HN 0.609 nan 8.360 nan 0.000 0.521 15 E N 0.004 120.112 120.200 -0.153 0.000 2.318 15 E HA 0.052 4.395 4.350 -0.012 0.000 0.193 15 E C 0.160 176.420 176.600 -0.566 0.000 0.998 15 E CA -0.076 56.229 56.400 -0.158 0.000 0.859 15 E CB 0.166 29.922 29.700 0.093 0.000 0.812 15 E HN 0.270 nan 8.360 nan 0.000 0.492 16 I N 4.172 124.224 120.570 -0.863 0.000 2.792 16 I HA -0.093 4.070 4.170 -0.012 0.000 0.284 16 I C 0.289 176.010 176.117 -0.660 0.000 1.166 16 I CA 0.128 60.715 61.300 -1.190 0.000 1.375 16 I CB -0.043 37.482 38.000 -0.792 0.000 1.421 16 I HN 0.067 nan 8.210 nan 0.000 0.544 17 D N 4.798 124.887 120.400 -0.518 0.000 2.538 17 D HA 0.113 4.746 4.640 -0.012 0.000 0.234 17 D C -0.020 176.123 176.300 -0.262 0.000 1.191 17 D CA -0.125 53.729 54.000 -0.244 0.000 0.828 17 D CB -0.005 40.753 40.800 -0.070 0.000 0.981 17 D HN 0.386 nan 8.370 nan 0.000 0.490 18 N N 0.274 118.739 118.700 -0.391 0.000 3.265 18 N HA 0.129 4.862 4.740 -0.012 0.000 0.235 18 N C -1.671 173.486 175.510 -0.589 0.000 1.343 18 N CA -0.404 52.245 53.050 -0.669 0.000 0.904 18 N CB 1.955 39.716 38.487 -1.210 0.000 1.492 18 N HN 0.271 nan 8.380 nan 0.000 0.504 19 E N 0.990 120.945 120.200 -0.409 0.000 2.410 19 E HA 0.697 5.040 4.350 -0.012 0.000 0.269 19 E C -1.062 175.525 176.600 -0.022 0.000 0.937 19 E CA -0.861 55.474 56.400 -0.107 0.000 0.793 19 E CB 2.588 32.260 29.700 -0.047 0.000 1.314 19 E HN 0.346 nan 8.360 nan 0.000 0.447 20 L N 0.872 122.190 121.223 0.159 0.000 2.445 20 L HA 0.323 4.656 4.340 -0.012 0.000 0.262 20 L C -1.374 175.595 176.870 0.164 0.000 0.974 20 L CA -1.136 53.835 54.840 0.218 0.000 0.822 20 L CB 2.449 44.784 42.059 0.459 0.000 1.339 20 L HN 0.612 nan 8.230 nan 0.000 0.409 21 D N 2.096 122.527 120.400 0.052 0.000 2.417 21 D HA 0.038 4.671 4.640 -0.012 0.000 0.250 21 D C -0.446 175.702 176.300 -0.253 0.000 1.166 21 D CA 0.264 54.231 54.000 -0.054 0.000 0.881 21 D CB 0.702 41.460 40.800 -0.071 0.000 1.164 21 D HN 0.215 nan 8.370 nan 0.000 0.467 22 Y N 2.082 122.105 120.300 -0.461 0.000 2.632 22 Y HA -0.016 4.528 4.550 -0.010 0.000 0.329 22 Y C 0.173 175.610 175.900 -0.771 0.000 1.174 22 Y CA 0.216 57.747 58.100 -0.949 0.000 1.469 22 Y CB 0.430 38.525 38.460 -0.607 0.000 1.242 22 Y HN 0.254 nan 8.280 nan 0.000 0.540 23 E N 9.284 128.369 120.200 -1.859 0.000 2.035 23 E HA 0.146 4.489 4.350 -0.012 0.000 0.271 23 E C -1.847 173.939 176.600 -1.356 0.000 0.953 23 E CA -1.981 53.738 56.400 -1.134 0.000 0.777 23 E CB 0.908 30.271 29.700 -0.560 0.000 1.104 23 E HN 0.577 nan 8.360 nan 0.000 0.408 24 P HA -0.232 nan 4.420 nan 0.000 0.219 24 P C 0.512 177.646 177.300 -0.276 0.000 1.144 24 P CA 1.222 64.043 63.100 -0.464 0.000 0.806 24 P CB 0.428 32.039 31.700 -0.149 0.000 0.771 25 E N 0.283 120.301 120.200 -0.303 0.000 2.204 25 E HA -0.124 4.219 4.350 -0.012 0.000 0.194 25 E C 2.211 178.703 176.600 -0.180 0.000 0.989 25 E CA 1.510 57.801 56.400 -0.182 0.000 0.824 25 E CB -1.010 28.598 29.700 -0.153 0.000 0.756 25 E HN 0.406 nan 8.360 nan 0.000 0.477 26 S N 0.370 115.886 115.700 -0.306 0.000 2.465 26 S HA -0.136 4.327 4.470 -0.012 0.000 0.241 26 S C 2.109 176.580 174.600 -0.214 0.000 1.000 26 S CA 0.821 58.762 58.200 -0.432 0.000 0.964 26 S CB -0.306 62.374 63.200 -0.868 0.000 0.763 26 S HN 0.303 nan 8.310 nan 0.000 0.512 27 A N 2.604 125.388 122.820 -0.060 0.000 1.972 27 A HA -0.051 4.262 4.320 -0.012 0.000 0.219 27 A C 2.038 179.662 177.584 0.067 0.000 1.169 27 A CA 1.546 53.622 52.037 0.065 0.000 0.635 27 A CB -0.736 18.317 19.000 0.089 0.000 0.810 27 A HN 0.540 nan 8.150 nan 0.000 0.446 28 N N 0.451 119.167 118.700 0.027 0.000 2.457 28 N HA 0.014 4.746 4.740 -0.012 0.000 0.180 28 N C 0.030 175.576 175.510 0.060 0.000 1.050 28 N CA 0.339 53.412 53.050 0.037 0.000 0.906 28 N CB -0.080 38.416 38.487 0.014 0.000 0.968 28 N HN 0.633 nan 8.380 nan 0.000 0.445 29 E N 0.158 120.408 120.200 0.082 0.000 2.373 29 E HA 0.095 4.438 4.350 -0.012 0.000 0.267 29 E C -0.189 176.510 176.600 0.165 0.000 1.032 29 E CA -0.388 56.095 56.400 0.139 0.000 0.889 29 E CB 1.449 31.279 29.700 0.216 0.000 0.984 29 E HN -0.159 nan 8.360 nan 0.000 0.425 30 V N 3.200 123.187 119.914 0.121 0.000 2.621 30 V HA -0.167 3.946 4.120 -0.012 0.000 0.300 30 V C 1.188 177.345 176.094 0.104 0.000 1.031 30 V CA 1.182 63.538 62.300 0.093 0.000 1.210 30 V CB 0.245 32.109 31.823 0.068 0.000 0.864 30 V HN 0.913 nan 8.190 nan 0.000 0.477 31 A N 5.534 128.410 122.820 0.094 0.000 2.067 31 A HA 0.084 4.397 4.320 -0.012 0.000 0.217 31 A C 0.861 178.476 177.584 0.052 0.000 1.156 31 A CA 1.026 53.116 52.037 0.087 0.000 0.683 31 A CB -0.023 19.033 19.000 0.093 0.000 0.808 31 A HN 0.902 nan 8.150 nan 0.000 0.455 32 K N -1.651 118.776 120.400 0.045 0.000 2.546 32 K HA 0.511 4.824 4.320 -0.012 0.000 0.264 32 K C -0.817 175.805 176.600 0.037 0.000 0.937 32 K CA -0.675 55.634 56.287 0.038 0.000 0.833 32 K CB 1.416 33.931 32.500 0.025 0.000 1.378 32 K HN -0.048 nan 8.250 nan 0.000 0.432 33 K N 1.119 121.551 120.400 0.053 0.000 2.399 33 K HA 0.313 4.625 4.320 -0.012 0.000 0.196 33 K C 0.119 176.747 176.600 0.045 0.000 1.103 33 K CA -0.082 56.242 56.287 0.060 0.000 0.986 33 K CB 0.441 33.001 32.500 0.099 0.000 0.952 33 K HN 0.437 nan 8.250 nan 0.000 0.541 34 L N 3.137 124.375 121.223 0.025 0.000 2.331 34 L HA 0.519 4.852 4.340 -0.012 0.000 0.275 34 L C -2.409 174.395 176.870 -0.110 0.000 1.022 34 L CA -2.759 52.062 54.840 -0.030 0.000 0.812 34 L CB 1.934 43.949 42.059 -0.074 0.000 1.257 34 L HN -0.017 nan 8.230 nan 0.000 0.435 35 P HA 0.111 nan 4.420 nan 0.000 0.279 35 P C -0.911 176.175 177.300 -0.356 0.000 1.239 35 P CA 0.052 62.903 63.100 -0.415 0.000 0.789 35 P CB 0.421 31.824 31.700 -0.496 0.000 0.933 36 Y N -1.038 119.211 120.300 -0.085 0.000 4.079 36 Y HA -0.271 4.272 4.550 -0.012 0.000 0.223 36 Y C 1.985 177.813 175.900 -0.120 0.000 1.155 36 Y CA 0.698 58.742 58.100 -0.092 0.000 1.805 36 Y CB -2.724 35.666 38.460 -0.116 0.000 1.571 36 Y HN 0.412 nan 8.280 nan 0.000 0.654 37 Q N 0.594 120.376 119.800 -0.031 0.000 2.135 37 Q HA -0.176 4.157 4.340 -0.012 0.000 0.204 37 Q C 2.485 178.486 176.000 0.001 0.000 0.981 37 Q CA 1.652 57.429 55.803 -0.043 0.000 0.856 37 Q CB -0.394 28.341 28.738 -0.005 0.000 0.902 37 Q HN 0.758 nan 8.270 nan 0.000 0.425 38 G N 0.319 109.136 108.800 0.027 0.000 2.476 38 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.218 38 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.218 38 G C 1.286 176.192 174.900 0.011 0.000 1.164 38 G CA 0.671 45.792 45.100 0.035 0.000 0.768 38 G HN 0.296 nan 8.290 nan 0.000 0.560 39 Q N -0.420 119.401 119.800 0.034 0.000 2.297 39 Q HA 0.064 4.397 4.340 -0.012 0.000 0.204 39 Q C 2.483 178.442 176.000 -0.068 0.000 0.962 39 Q CA 0.416 56.222 55.803 0.006 0.000 0.879 39 Q CB -0.274 28.533 28.738 0.115 0.000 0.947 39 Q HN 0.478 nan 8.270 nan 0.000 0.462 40 L N 1.438 122.614 121.223 -0.078 0.000 2.023 40 L HA -0.103 4.230 4.340 -0.012 0.000 0.205 40 L C 2.324 179.161 176.870 -0.056 0.000 1.073 40 L CA 1.901 56.659 54.840 -0.137 0.000 0.745 40 L CB -0.676 41.209 42.059 -0.290 0.000 0.900 40 L HN 0.026 nan 8.230 nan 0.000 0.435 41 K N -0.450 119.947 120.400 -0.004 0.000 2.020 41 K HA -0.221 4.092 4.320 -0.012 0.000 0.212 41 K C 2.169 178.758 176.600 -0.018 0.000 1.050 41 K CA 2.196 58.502 56.287 0.031 0.000 0.929 41 K CB -0.383 32.143 32.500 0.043 0.000 0.714 41 K HN 0.419 nan 8.250 nan 0.000 0.443 42 L N 0.754 121.919 121.223 -0.096 0.000 2.012 42 L HA -0.220 4.113 4.340 -0.012 0.000 0.210 42 L C 2.646 179.398 176.870 -0.196 0.000 1.073 42 L CA 0.855 55.576 54.840 -0.199 0.000 0.748 42 L CB -0.435 41.353 42.059 -0.452 0.000 0.891 42 L HN 0.310 nan 8.230 nan 0.000 0.431 43 L N -0.424 120.669 121.223 -0.217 0.000 2.056 43 L HA -0.169 4.164 4.340 -0.012 0.000 0.207 43 L C 2.277 179.210 176.870 0.106 0.000 1.078 43 L CA 1.619 56.488 54.840 0.047 0.000 0.749 43 L CB -0.381 41.718 42.059 0.066 0.000 0.901 43 L HN 0.080 nan 8.230 nan 0.000 0.433 44 L N -0.460 120.795 121.223 0.053 0.000 2.017 44 L HA -0.113 4.220 4.340 -0.012 0.000 0.208 44 L C 2.557 179.512 176.870 0.141 0.000 1.073 44 L CA 1.369 56.254 54.840 0.074 0.000 0.745 44 L CB -1.447 40.630 42.059 0.030 0.000 0.894 44 L HN 0.466 nan 8.230 nan 0.000 0.432 45 G N -0.462 108.410 108.800 0.120 0.000 2.421 45 G HA2 -0.241 3.712 3.960 -0.012 0.000 0.216 45 G HA3 -0.241 3.712 3.960 -0.012 0.000 0.216 45 G C 1.412 176.516 174.900 0.339 0.000 1.171 45 G CA 0.573 45.792 45.100 0.199 0.000 0.775 45 G HN 0.409 nan 8.290 nan 0.000 0.543 46 E N -0.328 120.062 120.200 0.317 0.000 2.338 46 E HA 0.092 4.435 4.350 -0.012 0.000 0.197 46 E C 2.361 179.255 176.600 0.490 0.000 1.007 46 E CA -0.021 56.644 56.400 0.441 0.000 0.849 46 E CB -0.024 29.976 29.700 0.500 0.000 0.774 46 E HN 0.369 nan 8.360 nan 0.000 0.506 47 L N -0.175 121.294 121.223 0.410 0.000 2.162 47 L HA -0.061 4.271 4.340 -0.012 0.000 0.205 47 L C 2.087 179.195 176.870 0.397 0.000 1.086 47 L CA 0.323 55.392 54.840 0.383 0.000 0.778 47 L CB -0.053 42.133 42.059 0.212 0.000 0.928 47 L HN 0.154 nan 8.230 nan 0.000 0.446 48 F N 0.168 120.253 119.950 0.226 0.000 2.060 48 F HA -0.301 4.218 4.527 -0.013 0.000 0.295 48 F C 2.284 178.247 175.800 0.271 0.000 1.120 48 F CA 1.562 59.682 58.000 0.199 0.000 1.205 48 F CB -0.652 38.436 39.000 0.147 0.000 0.986 48 F HN 0.065 nan 8.300 nan 0.000 0.470 49 F N 0.934 120.923 119.950 0.064 0.000 2.043 49 F HA -0.255 4.266 4.527 -0.011 0.000 0.297 49 F C 1.961 177.718 175.800 -0.071 0.000 1.121 49 F CA 1.728 59.692 58.000 -0.061 0.000 1.199 49 F CB -1.114 37.937 39.000 0.085 0.000 0.968 49 F HN -0.010 nan 8.300 nan 0.000 0.478 50 L N 0.163 121.291 121.223 -0.159 0.000 2.079 50 L HA -0.187 4.146 4.340 -0.012 0.000 0.210 50 L C 2.647 179.421 176.870 -0.161 0.000 1.081 50 L CA 1.857 56.487 54.840 -0.351 0.000 0.752 50 L CB -1.893 40.103 42.059 -0.105 0.000 0.896 50 L HN 0.193 nan 8.230 nan 0.000 0.433 51 S N -0.733 115.082 115.700 0.192 0.000 2.383 51 S HA -0.231 4.232 4.470 -0.012 0.000 0.229 51 S C 1.957 176.668 174.600 0.186 0.000 1.030 51 S CA 1.313 59.749 58.200 0.393 0.000 1.002 51 S CB -0.090 63.360 63.200 0.416 0.000 0.829 51 S HN 0.392 nan 8.310 nan 0.000 0.467 52 K N 1.269 121.611 120.400 -0.096 0.000 1.991 52 K HA -0.105 4.208 4.320 -0.012 0.000 0.212 52 K C 2.005 178.420 176.600 -0.309 0.000 1.049 52 K CA 1.370 57.515 56.287 -0.238 0.000 0.932 52 K CB -0.399 31.853 32.500 -0.413 0.000 0.717 52 K HN 0.267 nan 8.250 nan 0.000 0.441 53 L N 0.895 121.866 121.223 -0.421 0.000 2.021 53 L HA -0.294 4.039 4.340 -0.012 0.000 0.215 53 L C 2.963 179.701 176.870 -0.220 0.000 1.074 53 L CA 1.889 56.501 54.840 -0.380 0.000 0.760 53 L CB -0.657 41.093 42.059 -0.514 0.000 0.889 53 L HN 0.494 nan 8.230 nan 0.000 0.433 54 Q N 0.375 120.047 119.800 -0.213 0.000 2.084 54 Q HA -0.269 4.064 4.340 -0.012 0.000 0.202 54 Q C 2.379 178.291 176.000 -0.146 0.000 0.978 54 Q CA 1.718 57.403 55.803 -0.196 0.000 0.844 54 Q CB -0.040 28.581 28.738 -0.194 0.000 0.898 54 Q HN 0.337 nan 8.270 nan 0.000 0.426 55 R N -0.886 119.596 120.500 -0.029 0.000 2.120 55 R HA -0.138 4.195 4.340 -0.012 0.000 0.234 55 R C 1.532 177.945 176.300 0.187 0.000 1.123 55 R CA 1.683 57.857 56.100 0.124 0.000 0.975 55 R CB -0.079 30.413 30.300 0.321 0.000 0.866 55 R HN 0.521 nan 8.270 nan 0.000 0.446 56 H N -1.780 117.252 119.070 -0.063 0.000 2.539 56 H HA 0.134 4.683 4.556 -0.012 0.000 0.267 56 H C 0.592 175.878 175.328 -0.071 0.000 0.982 56 H CA 0.114 56.127 56.048 -0.057 0.000 1.146 56 H CB 0.733 30.459 29.762 -0.059 0.000 1.382 56 H HN 0.523 nan 8.280 nan 0.000 0.577 57 G N 2.263 111.074 108.800 0.018 0.000 2.225 57 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.264 57 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.264 57 G C 0.711 175.583 174.900 -0.047 0.000 1.060 57 G CA 0.638 45.717 45.100 -0.035 0.000 0.833 57 G HN 0.629 nan 8.290 nan 0.000 0.498 58 I N -3.736 116.790 120.570 -0.073 0.000 4.338 58 I HA 0.434 4.597 4.170 -0.012 0.000 0.329 58 I C 1.704 177.728 176.117 -0.156 0.000 1.378 58 I CA -0.180 61.064 61.300 -0.092 0.000 1.170 58 I CB -0.192 37.772 38.000 -0.061 0.000 1.206 58 I HN 0.131 nan 8.210 nan 0.000 0.432 59 L N 1.749 122.847 121.223 -0.209 0.000 2.084 59 L HA 0.302 4.635 4.340 -0.012 0.000 0.202 59 L C 0.913 177.641 176.870 -0.236 0.000 1.074 59 L CA 1.602 56.269 54.840 -0.289 0.000 0.757 59 L CB -0.452 41.368 42.059 -0.397 0.000 0.918 59 L HN 0.136 nan 8.230 nan 0.000 0.444 60 D N 0.141 120.432 120.400 -0.183 0.000 2.520 60 D HA 0.238 4.871 4.640 -0.012 0.000 0.243 60 D C 1.160 177.389 176.300 -0.118 0.000 1.160 60 D CA 1.383 55.302 54.000 -0.136 0.000 0.877 60 D CB 0.452 41.190 40.800 -0.103 0.000 1.150 60 D HN 0.601 nan 8.370 nan 0.000 0.494 61 G N 2.347 111.080 108.800 -0.113 0.000 2.195 61 G HA2 -0.196 3.757 3.960 -0.012 0.000 0.246 61 G HA3 -0.196 3.757 3.960 -0.012 0.000 0.246 61 G C 0.507 175.339 174.900 -0.112 0.000 0.984 61 G CA 0.371 45.413 45.100 -0.096 0.000 0.633 61 G HN 0.867 nan 8.290 nan 0.000 0.525 62 A N -0.125 122.605 122.820 -0.150 0.000 2.313 62 A HA 0.717 5.030 4.320 -0.012 0.000 0.261 62 A C 0.543 178.016 177.584 -0.186 0.000 1.090 62 A CA 1.111 53.051 52.037 -0.162 0.000 0.807 62 A CB 0.499 19.380 19.000 -0.199 0.000 1.055 62 A HN 0.739 nan 8.150 nan 0.000 0.492 63 T N 1.012 115.470 114.554 -0.161 0.000 2.771 63 T HA 0.464 4.806 4.350 -0.012 0.000 0.281 63 T C -0.438 174.139 174.700 -0.204 0.000 0.982 63 T CA -0.254 61.746 62.100 -0.166 0.000 0.978 63 T CB 1.052 69.868 68.868 -0.087 0.000 0.930 63 T HN 0.396 nan 8.240 nan 0.000 0.447 64 V N 4.607 124.324 119.914 -0.329 0.000 2.406 64 V HA 0.302 4.415 4.120 -0.012 0.000 0.272 64 V C 0.046 176.111 176.094 -0.048 0.000 1.043 64 V CA -0.590 61.532 62.300 -0.297 0.000 0.915 64 V CB 1.306 32.697 31.823 -0.719 0.000 0.988 64 V HN 0.676 nan 8.190 nan 0.000 0.466 65 V N 6.247 126.185 119.914 0.039 0.000 2.347 65 V HA 0.341 4.453 4.120 -0.012 0.000 0.280 65 V C -0.753 175.475 176.094 0.224 0.000 1.021 65 V CA -0.681 61.696 62.300 0.128 0.000 0.847 65 V CB 1.094 32.966 31.823 0.082 0.000 0.990 65 V HN 0.726 nan 8.190 nan 0.000 0.444 66 Y N 6.100 126.506 120.300 0.175 0.000 2.328 66 Y HA 0.656 5.198 4.550 -0.013 0.000 0.337 66 Y C -0.216 175.802 175.900 0.195 0.000 0.966 66 Y CA -1.470 56.760 58.100 0.215 0.000 1.136 66 Y CB 1.333 39.969 38.460 0.293 0.000 1.170 66 Y HN 0.517 nan 8.280 nan 0.000 0.470 67 I N 4.861 125.720 120.570 0.481 0.000 2.378 67 I HA 0.479 4.641 4.170 -0.012 0.000 0.291 67 I C 0.530 176.898 176.117 0.418 0.000 0.992 67 I CA -0.858 60.658 61.300 0.361 0.000 1.154 67 I CB 1.654 39.792 38.000 0.229 0.000 1.315 67 I HN 0.880 nan 8.210 nan 0.000 0.448 68 G N 3.957 112.961 108.800 0.341 0.000 2.452 68 G HA2 -0.214 3.738 3.960 -0.012 0.000 0.275 68 G HA3 -0.214 3.738 3.960 -0.012 0.000 0.275 68 G C 0.399 175.511 174.900 0.353 0.000 1.131 68 G CA 0.246 45.525 45.100 0.298 0.000 1.031 68 G HN 0.770 nan 8.290 nan 0.000 0.511 69 S N -1.627 114.168 115.700 0.158 0.000 2.497 69 S HA 0.639 5.102 4.470 -0.012 0.000 0.218 69 S C 1.408 175.943 174.600 -0.109 0.000 1.023 69 S CA 1.014 59.104 58.200 -0.184 0.000 0.913 69 S CB 0.725 63.772 63.200 -0.255 0.000 0.800 69 S HN 1.944 nan 8.310 nan 0.000 0.505 70 A N 3.564 126.265 122.820 -0.197 0.000 2.363 70 A HA 0.567 4.880 4.320 -0.012 0.000 0.270 70 A C -0.626 176.911 177.584 -0.079 0.000 1.121 70 A CA -1.486 50.377 52.037 -0.290 0.000 0.800 70 A CB 0.268 18.930 19.000 -0.562 0.000 1.052 70 A HN 0.261 nan 8.150 nan 0.000 0.493 71 P HA -0.046 nan 4.420 nan 0.000 0.217 71 P C 0.990 178.300 177.300 0.017 0.000 1.151 71 P CA 1.368 64.454 63.100 -0.024 0.000 0.828 71 P CB -0.069 31.645 31.700 0.023 0.000 0.788 72 G N -0.161 108.661 108.800 0.036 0.000 2.273 72 G HA2 -0.269 3.684 3.960 -0.012 0.000 0.280 72 G HA3 -0.269 3.684 3.960 -0.012 0.000 0.280 72 G C 0.823 175.669 174.900 -0.089 0.000 1.047 72 G CA 0.673 45.741 45.100 -0.054 0.000 0.869 72 G HN 0.296 nan 8.290 nan 0.000 0.502 73 T N 0.351 114.931 114.554 0.044 0.000 2.684 73 T HA -0.176 4.167 4.350 -0.012 0.000 0.267 73 T C 2.195 176.991 174.700 0.161 0.000 1.036 73 T CA 1.881 64.025 62.100 0.074 0.000 1.148 73 T CB -0.359 68.541 68.868 0.054 0.000 0.863 73 T HN 0.896 nan 8.240 nan 0.000 0.436 74 H N 1.343 120.510 119.070 0.162 0.000 2.421 74 H HA 0.027 4.576 4.556 -0.012 0.000 0.298 74 H C 2.141 177.495 175.328 0.043 0.000 1.087 74 H CA 1.119 57.266 56.048 0.164 0.000 1.330 74 H CB -0.870 28.957 29.762 0.108 0.000 1.388 74 H HN 0.373 nan 8.280 nan 0.000 0.526 75 I N 0.869 120.879 120.570 -0.932 0.000 2.335 75 I HA -0.269 3.894 4.170 -0.012 0.000 0.251 75 I C 2.948 178.761 176.117 -0.505 0.000 1.129 75 I CA 1.413 62.283 61.300 -0.718 0.000 1.402 75 I CB -0.331 37.280 38.000 -0.648 0.000 1.069 75 I HN 0.164 nan 8.210 nan 0.000 0.424 76 R N 0.897 121.202 120.500 -0.325 0.000 2.073 76 R HA -0.257 4.076 4.340 -0.012 0.000 0.234 76 R C 2.346 178.436 176.300 -0.351 0.000 1.134 76 R CA 1.906 57.854 56.100 -0.253 0.000 0.952 76 R CB -1.152 29.155 30.300 0.011 0.000 0.850 76 R HN 0.405 nan 8.270 nan 0.000 0.433 77 Y N 0.297 120.169 120.300 -0.713 0.000 2.181 77 Y HA -0.160 4.383 4.550 -0.012 0.000 0.288 77 Y C 1.908 177.566 175.900 -0.404 0.000 1.146 77 Y CA 1.849 59.410 58.100 -0.898 0.000 1.164 77 Y CB -0.305 37.289 38.460 -1.443 0.000 0.982 77 Y HN 0.093 nan 8.280 nan 0.000 0.515 78 L N 0.170 121.325 121.223 -0.113 0.000 1.990 78 L HA -0.296 4.037 4.340 -0.012 0.000 0.213 78 L C 2.880 179.736 176.870 -0.023 0.000 1.072 78 L CA 1.881 56.741 54.840 0.033 0.000 0.755 78 L CB -0.569 41.545 42.059 0.091 0.000 0.889 78 L HN 0.235 nan 8.230 nan 0.000 0.432 79 R N 0.332 120.587 120.500 -0.408 0.000 2.091 79 R HA -0.198 4.134 4.340 -0.012 0.000 0.238 79 R C 1.654 177.906 176.300 -0.080 0.000 1.136 79 R CA 2.154 57.997 56.100 -0.429 0.000 0.959 79 R CB -0.541 29.262 30.300 -0.827 0.000 0.856 79 R HN 0.440 nan 8.270 nan 0.000 0.437 80 D N -0.935 119.331 120.400 -0.225 0.000 2.123 80 D HA -0.140 4.493 4.640 -0.012 0.000 0.200 80 D C 1.842 178.078 176.300 -0.106 0.000 0.976 80 D CA 1.292 55.177 54.000 -0.191 0.000 0.831 80 D CB -0.607 40.007 40.800 -0.310 0.000 0.974 80 D HN 0.477 nan 8.370 nan 0.000 0.469 81 H N -0.286 118.567 119.070 -0.360 0.000 2.319 81 H HA -0.121 4.427 4.556 -0.012 0.000 0.299 81 H C 1.793 176.952 175.328 -0.282 0.000 1.092 81 H CA 1.668 57.468 56.048 -0.413 0.000 1.302 81 H CB -0.369 29.037 29.762 -0.595 0.000 1.373 81 H HN 0.081 nan 8.280 nan 0.000 0.497 82 F N -1.522 118.521 119.950 0.155 0.000 2.293 82 F HA -0.056 4.464 4.527 -0.011 0.000 0.297 82 F C 2.101 177.960 175.800 0.098 0.000 1.089 82 F CA 0.653 58.729 58.000 0.127 0.000 1.377 82 F CB -0.313 38.848 39.000 0.270 0.000 1.051 82 F HN 0.213 nan 8.300 nan 0.000 0.511 83 Y N 1.309 121.709 120.300 0.167 0.000 2.242 83 Y HA -0.200 4.343 4.550 -0.012 0.000 0.291 83 Y C 1.762 177.666 175.900 0.006 0.000 1.137 83 Y CA 1.840 59.996 58.100 0.093 0.000 1.181 83 Y CB -0.872 37.631 38.460 0.073 0.000 0.989 83 Y HN 0.036 nan 8.280 nan 0.000 0.527 84 N N -0.287 118.512 118.700 0.165 0.000 2.300 84 N HA -0.076 4.657 4.740 -0.012 0.000 0.179 84 N C 1.573 177.044 175.510 -0.066 0.000 1.016 84 N CA 0.881 53.959 53.050 0.046 0.000 0.876 84 N CB -0.139 38.354 38.487 0.010 0.000 0.979 84 N HN 0.307 nan 8.380 nan 0.000 0.432 85 L N -0.345 120.806 121.223 -0.119 0.000 2.376 85 L HA 0.044 4.377 4.340 -0.012 0.000 0.219 85 L C 1.259 178.095 176.870 -0.057 0.000 1.133 85 L CA 0.544 55.319 54.840 -0.107 0.000 0.816 85 L CB -0.136 41.842 42.059 -0.134 0.000 0.933 85 L HN 0.355 nan 8.230 nan 0.000 0.449 86 G N -0.618 108.140 108.800 -0.069 0.000 2.157 86 G HA2 -0.226 3.726 3.960 -0.012 0.000 0.239 86 G HA3 -0.226 3.726 3.960 -0.012 0.000 0.239 86 G C 0.174 175.039 174.900 -0.058 0.000 0.982 86 G CA -0.032 45.011 45.100 -0.095 0.000 0.650 86 G HN 0.069 nan 8.290 nan 0.000 0.527 87 V N 2.691 122.614 119.914 0.015 0.000 2.555 87 V HA 0.389 4.502 4.120 -0.012 0.000 0.286 87 V C 1.008 177.111 176.094 0.014 0.000 1.044 87 V CA -0.635 61.679 62.300 0.024 0.000 1.026 87 V CB 1.282 33.162 31.823 0.095 0.000 0.981 87 V HN 0.250 nan 8.190 nan 0.000 0.480 88 I N 6.311 126.862 120.570 -0.031 0.000 2.395 88 I HA 0.494 4.657 4.170 -0.012 0.000 0.289 88 I C 0.058 176.155 176.117 -0.034 0.000 1.023 88 I CA 0.062 61.348 61.300 -0.024 0.000 1.350 88 I CB 0.699 38.673 38.000 -0.044 0.000 1.409 88 I HN 0.470 nan 8.210 nan 0.000 0.507 89 I N 5.606 126.181 120.570 0.008 0.000 2.842 89 I HA 0.302 4.465 4.170 -0.012 0.000 0.297 89 I C -0.563 175.527 176.117 -0.044 0.000 1.380 89 I CA -0.875 60.360 61.300 -0.108 0.000 1.018 89 I CB 2.836 40.737 38.000 -0.166 0.000 1.311 89 I HN 0.389 nan 8.210 nan 0.000 0.439 90 K N 3.563 123.869 120.400 -0.156 0.000 2.270 90 K HA 0.507 4.820 4.320 -0.012 0.000 0.255 90 K C -1.911 174.601 176.600 -0.146 0.000 0.936 90 K CA -0.663 55.612 56.287 -0.021 0.000 0.809 90 K CB 2.285 34.779 32.500 -0.009 0.000 1.131 90 K HN 0.343 nan 8.250 nan 0.000 0.427 91 W N 3.008 124.332 121.300 0.039 0.000 2.529 91 W HA 0.469 5.122 4.660 -0.013 0.000 0.321 91 W C -0.159 176.377 176.519 0.027 0.000 1.047 91 W CA -0.615 56.759 57.345 0.047 0.000 1.216 91 W CB 1.303 30.787 29.460 0.040 0.000 1.357 91 W HN 0.274 nan 8.180 nan 0.000 0.489 92 M N 5.071 124.808 119.600 0.228 0.000 2.053 92 M HA 0.451 4.924 4.480 -0.012 0.000 0.297 92 M C -1.832 174.579 176.300 0.185 0.000 0.921 92 M CA -0.375 55.017 55.300 0.154 0.000 0.918 92 M CB 0.537 33.202 32.600 0.108 0.000 1.499 92 M HN 0.334 nan 8.290 nan 0.000 0.422 93 L N 6.606 127.890 121.223 0.102 0.000 2.272 93 L HA 0.600 4.933 4.340 -0.012 0.000 0.289 93 L C -0.900 176.045 176.870 0.124 0.000 1.032 93 L CA -0.579 54.309 54.840 0.081 0.000 0.810 93 L CB 1.071 43.010 42.059 -0.200 0.000 1.205 93 L HN 0.669 nan 8.230 nan 0.000 0.422 94 I N 2.855 123.562 120.570 0.230 0.000 2.465 94 I HA 0.544 4.707 4.170 -0.012 0.000 0.291 94 I C -0.685 175.513 176.117 0.135 0.000 1.014 94 I CA -0.290 61.121 61.300 0.185 0.000 1.093 94 I CB 2.094 40.210 38.000 0.194 0.000 1.267 94 I HN 0.583 nan 8.210 nan 0.000 0.431 95 D N 2.860 123.248 120.400 -0.019 0.000 2.648 95 D HA 0.217 4.850 4.640 -0.012 0.000 0.244 95 D C 0.445 176.451 176.300 -0.489 0.000 1.244 95 D CA -0.409 53.490 54.000 -0.169 0.000 0.772 95 D CB 2.497 43.166 40.800 -0.219 0.000 1.379 95 D HN 0.612 nan 8.370 nan 0.000 0.428 96 G N 1.052 109.259 108.800 -0.988 0.000 2.464 96 G HA2 -0.023 3.930 3.960 -0.012 0.000 0.217 96 G HA3 -0.023 3.930 3.960 -0.012 0.000 0.217 96 G C 0.826 175.268 174.900 -0.763 0.000 1.138 96 G CA 0.347 44.432 45.100 -1.693 0.000 0.793 96 G HN 0.293 nan 8.290 nan 0.000 0.539 97 R N -0.461 119.768 120.500 -0.452 0.000 2.541 97 R HA 0.394 4.727 4.340 -0.012 0.000 0.263 97 R C -0.268 175.841 176.300 -0.317 0.000 1.112 97 R CA -0.603 55.376 56.100 -0.202 0.000 1.170 97 R CB 0.451 30.698 30.300 -0.088 0.000 1.167 97 R HN 0.271 nan 8.270 nan 0.000 0.582 98 H N 0.379 119.323 119.070 -0.211 0.000 2.481 98 H HA 0.152 4.701 4.556 -0.012 0.000 0.339 98 H C -0.342 174.835 175.328 -0.252 0.000 1.131 98 H CA -0.328 55.608 56.048 -0.188 0.000 1.301 98 H CB 1.148 30.860 29.762 -0.083 0.000 1.476 98 H HN 0.461 nan 8.280 nan 0.000 0.529 99 H N 0.018 119.083 119.070 -0.008 0.000 2.505 99 H HA -0.004 4.544 4.556 -0.012 0.000 0.351 99 H C 0.208 175.537 175.328 0.001 0.000 1.151 99 H CA -0.441 55.591 56.048 -0.027 0.000 1.339 99 H CB 0.668 30.388 29.762 -0.070 0.000 1.483 99 H HN 0.524 nan 8.280 nan 0.000 0.558 100 D N 2.376 122.842 120.400 0.109 0.000 2.487 100 D HA -0.050 4.583 4.640 -0.012 0.000 0.243 100 D C -1.556 174.771 176.300 0.045 0.000 1.154 100 D CA -1.196 52.835 54.000 0.051 0.000 0.876 100 D CB 0.928 41.743 40.800 0.025 0.000 1.161 100 D HN 0.355 nan 8.370 nan 0.000 0.478 101 P HA -0.157 nan 4.420 nan 0.000 0.218 101 P C 1.419 178.715 177.300 -0.006 0.000 1.146 101 P CA 1.061 64.170 63.100 0.015 0.000 0.820 101 P CB -0.123 31.580 31.700 0.006 0.000 0.778 102 I N -4.734 115.827 120.570 -0.014 0.000 2.800 102 I HA -0.175 3.988 4.170 -0.012 0.000 0.266 102 I C 1.624 177.717 176.117 -0.039 0.000 1.249 102 I CA 1.385 62.672 61.300 -0.021 0.000 1.458 102 I CB -0.823 37.174 38.000 -0.006 0.000 1.093 102 I HN -0.064 nan 8.210 nan 0.000 0.466 103 L N 0.957 122.151 121.223 -0.047 0.000 2.270 103 L HA 0.075 4.408 4.340 -0.012 0.000 0.210 103 L C 1.060 177.878 176.870 -0.087 0.000 1.104 103 L CA 0.476 55.259 54.840 -0.095 0.000 0.804 103 L CB -0.512 41.476 42.059 -0.118 0.000 0.937 103 L HN 0.365 nan 8.230 nan 0.000 0.450 104 N N -0.444 118.225 118.700 -0.051 0.000 2.297 104 N HA 0.128 4.861 4.740 -0.012 0.000 0.232 104 N C 1.099 176.584 175.510 -0.042 0.000 1.311 104 N CA 0.521 53.548 53.050 -0.038 0.000 0.897 104 N CB 0.039 38.517 38.487 -0.014 0.000 1.137 104 N HN 0.160 nan 8.380 nan 0.000 0.449 105 G N -0.533 108.249 108.800 -0.029 0.000 2.200 105 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.267 105 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.267 105 G C -0.199 174.681 174.900 -0.033 0.000 0.993 105 G CA 0.371 45.456 45.100 -0.025 0.000 0.701 105 G HN 0.338 nan 8.290 nan 0.000 0.524 106 L N -0.444 120.752 121.223 -0.045 0.000 2.272 106 L HA 0.445 4.778 4.340 -0.012 0.000 0.289 106 L C 1.873 178.740 176.870 -0.006 0.000 1.032 106 L CA -1.086 53.724 54.840 -0.051 0.000 0.810 106 L CB 1.160 43.160 42.059 -0.097 0.000 1.205 106 L HN 0.056 nan 8.230 nan 0.000 0.422 107 R N 1.242 121.756 120.500 0.022 0.000 2.120 107 R HA -0.135 4.197 4.340 -0.012 0.000 0.234 107 R C 1.041 177.385 176.300 0.073 0.000 1.123 107 R CA 1.502 57.629 56.100 0.046 0.000 0.975 107 R CB -0.158 30.175 30.300 0.055 0.000 0.866 107 R HN 0.758 nan 8.270 nan 0.000 0.446 108 D N 0.634 121.100 120.400 0.111 0.000 2.349 108 D HA -0.045 4.588 4.640 -0.012 0.000 0.224 108 D C 0.581 177.009 176.300 0.213 0.000 1.029 108 D CA 0.191 54.295 54.000 0.173 0.000 0.879 108 D CB 0.120 41.076 40.800 0.261 0.000 0.906 108 D HN 0.118 nan 8.370 nan 0.000 0.528 109 V N -0.796 119.193 119.914 0.124 0.000 2.487 109 V HA 0.592 4.705 4.120 -0.012 0.000 0.298 109 V C -0.972 175.147 176.094 0.042 0.000 1.028 109 V CA -0.361 62.010 62.300 0.117 0.000 0.860 109 V CB 1.937 33.758 31.823 -0.003 0.000 0.991 109 V HN -0.046 nan 8.190 nan 0.000 0.427 110 T N 8.047 122.631 114.554 0.051 0.000 2.792 110 T HA 0.639 4.982 4.350 -0.012 0.000 0.280 110 T C -0.281 174.395 174.700 -0.041 0.000 0.990 110 T CA -0.309 61.797 62.100 0.011 0.000 0.960 110 T CB 1.133 70.024 68.868 0.038 0.000 0.939 110 T HN 0.714 nan 8.240 nan 0.000 0.439 111 L N 2.850 124.016 121.223 -0.094 0.000 2.343 111 L HA 0.841 5.173 4.340 -0.012 0.000 0.275 111 L C -0.519 176.321 176.870 -0.050 0.000 1.056 111 L CA -1.073 53.656 54.840 -0.184 0.000 0.804 111 L CB 1.254 43.178 42.059 -0.225 0.000 1.203 111 L HN 0.297 nan 8.230 nan 0.000 0.440 112 V N 0.475 120.389 119.914 0.000 0.000 2.733 112 V HA 0.289 4.401 4.120 -0.012 0.000 0.306 112 V C -0.367 175.708 176.094 -0.031 0.000 1.084 112 V CA -0.520 61.787 62.300 0.012 0.000 0.905 112 V CB 2.175 34.042 31.823 0.074 0.000 1.010 112 V HN 0.778 nan 8.190 nan 0.000 0.424 113 T N 5.411 119.885 114.554 -0.132 0.000 3.145 113 T HA 0.541 4.884 4.350 -0.012 0.000 0.362 113 T C -0.219 174.305 174.700 -0.294 0.000 1.340 113 T CA -0.480 61.455 62.100 -0.274 0.000 1.069 113 T CB -0.264 68.390 68.868 -0.357 0.000 1.129 113 T HN 0.395 nan 8.240 nan 0.000 0.585 114 R N 1.653 121.941 120.500 -0.354 0.000 2.522 114 R HA 0.270 4.603 4.340 -0.012 0.000 0.273 114 R C -1.453 174.622 176.300 -0.375 0.000 1.133 114 R CA -0.716 55.138 56.100 -0.410 0.000 0.969 114 R CB 1.319 31.267 30.300 -0.585 0.000 1.235 114 R HN 0.507 nan 8.270 nan 0.000 0.433 115 F N 2.932 122.761 119.950 -0.201 0.000 2.444 115 F HA 0.126 4.648 4.527 -0.008 0.000 0.360 115 F C 1.447 177.143 175.800 -0.172 0.000 1.106 115 F CA -0.711 57.211 58.000 -0.131 0.000 1.170 115 F CB 1.145 40.095 39.000 -0.083 0.000 1.113 115 F HN 0.170 nan 8.300 nan 0.000 0.521 116 V N 2.031 122.004 119.914 0.097 0.000 2.715 116 V HA 0.341 4.454 4.120 -0.012 0.000 0.299 116 V C -0.518 175.665 176.094 0.149 0.000 1.054 116 V CA -0.489 61.883 62.300 0.119 0.000 1.077 116 V CB 1.049 33.045 31.823 0.289 0.000 0.972 116 V HN 0.733 nan 8.190 nan 0.000 0.484 117 D N 1.899 122.409 120.400 0.183 0.000 2.553 117 D HA 0.297 4.930 4.640 -0.012 0.000 0.249 117 D C 0.708 177.086 176.300 0.131 0.000 1.062 117 D CA -0.434 53.639 54.000 0.120 0.000 1.085 117 D CB 1.165 42.017 40.800 0.087 0.000 1.350 117 D HN 0.573 nan 8.370 nan 0.000 0.575 118 E N -0.419 119.826 120.200 0.075 0.000 2.085 118 E HA -0.288 4.055 4.350 -0.012 0.000 0.194 118 E C 1.483 178.116 176.600 0.054 0.000 0.994 118 E CA 1.240 57.673 56.400 0.054 0.000 0.801 118 E CB 0.146 29.862 29.700 0.027 0.000 0.743 118 E HN 0.631 nan 8.360 nan 0.000 0.453 119 E N -0.472 119.769 120.200 0.068 0.000 2.058 119 E HA -0.257 4.086 4.350 -0.012 0.000 0.194 119 E C 2.000 178.642 176.600 0.070 0.000 0.997 119 E CA 1.261 57.697 56.400 0.061 0.000 0.801 119 E CB -0.317 29.425 29.700 0.071 0.000 0.746 119 E HN 0.348 nan 8.360 nan 0.000 0.450 120 Y N 1.323 121.636 120.300 0.020 0.000 2.097 120 Y HA -0.218 4.323 4.550 -0.016 0.000 0.282 120 Y C 2.142 178.056 175.900 0.023 0.000 1.152 120 Y CA 1.875 59.990 58.100 0.026 0.000 1.136 120 Y CB -0.541 37.943 38.460 0.039 0.000 0.975 120 Y HN 0.040 nan 8.280 nan 0.000 0.498 121 L N 0.169 121.370 121.223 -0.036 0.000 2.137 121 L HA -0.336 3.997 4.340 -0.012 0.000 0.213 121 L C 2.548 179.337 176.870 -0.135 0.000 1.085 121 L CA 1.841 56.626 54.840 -0.091 0.000 0.760 121 L CB -0.536 41.529 42.059 0.010 0.000 0.893 121 L HN 0.257 nan 8.230 nan 0.000 0.434 122 R N -0.516 119.924 120.500 -0.100 0.000 2.090 122 R HA -0.088 4.245 4.340 -0.012 0.000 0.228 122 R C 2.524 178.753 176.300 -0.119 0.000 1.110 122 R CA 1.579 57.626 56.100 -0.088 0.000 0.973 122 R CB -0.545 29.724 30.300 -0.053 0.000 0.869 122 R HN 0.513 nan 8.270 nan 0.000 0.440 123 S N 2.015 117.615 115.700 -0.167 0.000 2.371 123 S HA -0.099 4.363 4.470 -0.012 0.000 0.224 123 S C 2.245 176.721 174.600 -0.206 0.000 1.029 123 S CA 1.026 59.127 58.200 -0.164 0.000 0.978 123 S CB -0.655 62.455 63.200 -0.150 0.000 0.833 123 S HN 0.510 nan 8.310 nan 0.000 0.466 124 I N -0.030 120.327 120.570 -0.354 0.000 2.614 124 I HA 0.031 4.194 4.170 -0.012 0.000 0.258 124 I C 2.179 178.214 176.117 -0.137 0.000 1.189 124 I CA 1.640 62.775 61.300 -0.276 0.000 1.462 124 I CB -0.185 37.600 38.000 -0.358 0.000 1.092 124 I HN 0.133 nan 8.210 nan 0.000 0.442 125 K N 1.974 122.300 120.400 -0.124 0.000 2.076 125 K HA -0.054 4.259 4.320 -0.012 0.000 0.204 125 K C 1.962 178.540 176.600 -0.037 0.000 1.051 125 K CA 1.572 57.819 56.287 -0.066 0.000 0.949 125 K CB -0.156 32.303 32.500 -0.067 0.000 0.726 125 K HN 0.355 nan 8.250 nan 0.000 0.443 126 K N 0.506 120.870 120.400 -0.060 0.000 2.057 126 K HA -0.164 4.149 4.320 -0.012 0.000 0.206 126 K C 2.190 178.797 176.600 0.012 0.000 1.050 126 K CA 1.757 58.019 56.287 -0.043 0.000 0.935 126 K CB -0.089 32.375 32.500 -0.060 0.000 0.715 126 K HN 0.469 nan 8.250 nan 0.000 0.439 127 Q N 0.357 120.149 119.800 -0.013 0.000 2.230 127 Q HA -0.092 4.241 4.340 -0.012 0.000 0.202 127 Q C 1.826 177.837 176.000 0.017 0.000 0.963 127 Q CA 0.798 56.602 55.803 0.003 0.000 0.866 127 Q CB -0.052 28.675 28.738 -0.018 0.000 0.931 127 Q HN 0.087 nan 8.270 nan 0.000 0.452 128 L N 1.282 122.513 121.223 0.014 0.000 2.072 128 L HA -0.029 4.304 4.340 -0.012 0.000 0.205 128 L C 1.404 178.289 176.870 0.025 0.000 1.079 128 L CA 1.213 56.059 54.840 0.010 0.000 0.752 128 L CB -1.444 40.614 42.059 -0.002 0.000 0.906 128 L HN 0.445 nan 8.230 nan 0.000 0.436 129 H N 2.985 122.032 119.070 -0.038 0.000 3.193 129 H HA -0.069 4.481 4.556 -0.011 0.000 0.306 129 H C -1.544 173.767 175.328 -0.028 0.000 0.960 129 H CA -0.340 55.688 56.048 -0.034 0.000 1.375 129 H CB 0.784 30.525 29.762 -0.034 0.000 1.321 129 H HN 0.118 nan 8.280 nan 0.000 0.578 130 P HA 0.140 nan 4.420 nan 0.000 0.241 130 P C -0.673 176.497 177.300 -0.216 0.000 1.783 130 P CA -0.399 62.327 63.100 -0.624 0.000 1.052 130 P CB 0.079 31.328 31.700 -0.751 0.000 1.594 131 S N 1.187 116.812 115.700 -0.125 0.000 2.565 131 S HA 0.198 4.661 4.470 -0.012 0.000 0.276 131 S C 0.553 175.118 174.600 -0.059 0.000 1.326 131 S CA -0.423 57.726 58.200 -0.085 0.000 1.045 131 S CB 0.837 63.995 63.200 -0.071 0.000 0.918 131 S HN 0.064 nan 8.310 nan 0.000 0.505 132 K N 2.089 122.452 120.400 -0.062 0.000 2.382 132 K HA 0.315 4.628 4.320 -0.012 0.000 0.275 132 K C -0.179 176.385 176.600 -0.059 0.000 1.009 132 K CA 0.219 56.476 56.287 -0.050 0.000 0.970 132 K CB 0.371 32.837 32.500 -0.056 0.000 0.934 132 K HN 0.527 nan 8.250 nan 0.000 0.479 133 I N 3.657 124.200 120.570 -0.045 0.000 2.493 133 I HA 0.393 4.556 4.170 -0.012 0.000 0.298 133 I C 0.075 176.172 176.117 -0.034 0.000 0.998 133 I CA -0.887 60.385 61.300 -0.047 0.000 1.137 133 I CB 1.400 39.382 38.000 -0.031 0.000 1.310 133 I HN 0.292 nan 8.210 nan 0.000 0.445 134 I N 6.064 126.605 120.570 -0.048 0.000 2.418 134 I HA 0.321 4.484 4.170 -0.012 0.000 0.287 134 I C -0.903 175.238 176.117 0.040 0.000 1.008 134 I CA -0.695 60.605 61.300 0.000 0.000 1.104 134 I CB 2.112 40.056 38.000 -0.092 0.000 1.264 134 I HN 0.316 nan 8.210 nan 0.000 0.438 135 L N 8.490 129.773 121.223 0.101 0.000 2.325 135 L HA 0.682 5.015 4.340 -0.012 0.000 0.278 135 L C -1.015 175.896 176.870 0.068 0.000 1.023 135 L CA -0.051 54.834 54.840 0.076 0.000 0.811 135 L CB 1.261 43.347 42.059 0.045 0.000 1.249 135 L HN 0.405 nan 8.230 nan 0.000 0.431 136 I N 3.832 124.395 120.570 -0.012 0.000 2.534 136 I HA 0.426 4.589 4.170 -0.012 0.000 0.288 136 I C -0.820 175.166 176.117 -0.218 0.000 1.077 136 I CA -0.462 60.716 61.300 -0.203 0.000 1.051 136 I CB 2.044 39.800 38.000 -0.406 0.000 1.234 136 I HN 0.661 nan 8.210 nan 0.000 0.425 137 S N 3.538 119.146 115.700 -0.153 0.000 2.538 137 S HA 0.542 5.004 4.470 -0.012 0.000 0.288 137 S C -0.915 173.695 174.600 0.017 0.000 1.108 137 S CA -0.347 57.850 58.200 -0.005 0.000 0.971 137 S CB 1.792 65.021 63.200 0.049 0.000 1.041 137 S HN 0.734 nan 8.310 nan 0.000 0.483 138 D N 3.163 123.648 120.400 0.141 0.000 3.118 138 D HA 0.180 4.813 4.640 -0.012 0.000 0.352 138 D C -0.041 176.371 176.300 0.186 0.000 1.498 138 D CA -0.241 53.868 54.000 0.181 0.000 0.759 138 D CB 0.598 41.574 40.800 0.294 0.000 1.251 138 D HN 0.546 nan 8.370 nan 0.000 0.504 139 V N -1.841 118.158 119.914 0.142 0.000 2.775 139 V HA 0.940 5.053 4.120 -0.012 0.000 0.299 139 V C 0.188 176.312 176.094 0.050 0.000 1.062 139 V CA -0.330 62.038 62.300 0.112 0.000 1.063 139 V CB 0.979 32.860 31.823 0.097 0.000 0.994 139 V HN 0.340 nan 8.190 nan 0.000 0.483 140 R N 1.741 122.260 120.500 0.032 0.000 2.626 140 R HA 0.864 5.197 4.340 -0.012 0.000 0.274 140 R C -0.016 176.253 176.300 -0.051 0.000 1.031 140 R CA -0.031 56.058 56.100 -0.018 0.000 0.898 140 R CB 0.779 31.085 30.300 0.010 0.000 1.222 140 R HN 1.983 nan 8.270 nan 0.000 0.455 149 S N -0.988 114.642 115.700 -0.116 0.000 2.579 149 S HA 0.138 4.601 4.470 -0.012 0.000 0.275 149 S C 1.002 175.496 174.600 -0.176 0.000 1.345 149 S CA 0.902 59.030 58.200 -0.119 0.000 1.031 149 S CB 0.424 63.568 63.200 -0.094 0.000 0.892 149 S HN 0.427 nan 8.310 nan 0.000 0.529 150 T N 2.530 116.981 114.554 -0.170 0.000 2.803 150 T HA -0.084 4.259 4.350 -0.012 0.000 0.269 150 T C 2.121 176.681 174.700 -0.233 0.000 1.052 150 T CA 1.583 63.556 62.100 -0.212 0.000 1.136 150 T CB -0.847 67.922 68.868 -0.166 0.000 0.864 150 T HN 0.837 nan 8.240 nan 0.000 0.467 151 A N 1.875 124.585 122.820 -0.184 0.000 1.902 151 A HA -0.155 4.158 4.320 -0.012 0.000 0.217 151 A C 2.121 179.579 177.584 -0.210 0.000 1.181 151 A CA 1.794 53.723 52.037 -0.179 0.000 0.623 151 A CB -0.627 18.297 19.000 -0.127 0.000 0.818 151 A HN 0.346 nan 8.150 nan 0.000 0.443 152 D N 0.230 120.507 120.400 -0.205 0.000 2.078 152 D HA -0.135 4.498 4.640 -0.012 0.000 0.193 152 D C 2.039 178.143 176.300 -0.327 0.000 0.990 152 D CA 1.154 55.019 54.000 -0.226 0.000 0.827 152 D CB -0.507 40.176 40.800 -0.195 0.000 0.975 152 D HN 0.411 nan 8.370 nan 0.000 0.451 153 L N 0.307 121.298 121.223 -0.386 0.000 1.978 153 L HA -0.230 4.103 4.340 -0.012 0.000 0.218 153 L C 2.683 179.083 176.870 -0.783 0.000 1.075 153 L CA 1.101 55.566 54.840 -0.626 0.000 0.767 153 L CB -0.735 41.051 42.059 -0.455 0.000 0.890 153 L HN 0.095 nan 8.230 nan 0.000 0.434 154 L N -0.823 120.087 121.223 -0.522 0.000 2.013 154 L HA -0.272 4.061 4.340 -0.012 0.000 0.212 154 L C 2.862 179.523 176.870 -0.350 0.000 1.073 154 L CA 1.554 56.101 54.840 -0.488 0.000 0.753 154 L CB -0.654 41.151 42.059 -0.424 0.000 0.890 154 L HN 0.243 nan 8.230 nan 0.000 0.432 155 S N -0.262 115.260 115.700 -0.298 0.000 2.383 155 S HA -0.196 4.266 4.470 -0.012 0.000 0.229 155 S C 1.653 176.124 174.600 -0.215 0.000 1.030 155 S CA 1.921 59.993 58.200 -0.213 0.000 1.002 155 S CB -0.391 62.699 63.200 -0.185 0.000 0.829 155 S HN 0.508 nan 8.310 nan 0.000 0.467 156 N N -0.776 117.725 118.700 -0.333 0.000 2.080 156 N HA -0.083 4.650 4.740 -0.012 0.000 0.189 156 N C 1.447 176.842 175.510 -0.190 0.000 1.036 156 N CA 1.569 54.440 53.050 -0.298 0.000 0.846 156 N CB -0.326 37.891 38.487 -0.451 0.000 1.015 156 N HN 0.371 nan 8.380 nan 0.000 0.423 157 Y N 1.390 121.630 120.300 -0.100 0.000 2.256 157 Y HA -0.100 4.442 4.550 -0.012 0.000 0.288 157 Y C 2.403 178.268 175.900 -0.058 0.000 1.155 157 Y CA 0.500 58.557 58.100 -0.072 0.000 1.203 157 Y CB -0.992 37.388 38.460 -0.132 0.000 0.980 157 Y HN 0.106 nan 8.280 nan 0.000 0.530 158 A N -0.114 122.725 122.820 0.030 0.000 1.855 158 A HA -0.149 4.164 4.320 -0.012 0.000 0.215 158 A C 2.254 179.850 177.584 0.019 0.000 1.191 158 A CA 1.545 53.591 52.037 0.016 0.000 0.613 158 A CB -1.110 17.869 19.000 -0.034 0.000 0.829 158 A HN 0.357 nan 8.150 nan 0.000 0.442 159 L N 0.233 121.455 121.223 -0.002 0.000 2.042 159 L HA -0.224 4.109 4.340 -0.012 0.000 0.210 159 L C 2.501 179.394 176.870 0.037 0.000 1.076 159 L CA 2.323 57.170 54.840 0.012 0.000 0.749 159 L CB -0.881 41.178 42.059 -0.001 0.000 0.893 159 L HN 0.531 nan 8.230 nan 0.000 0.432 160 Q N -0.882 118.953 119.800 0.059 0.000 2.124 160 Q HA -0.205 4.127 4.340 -0.012 0.000 0.202 160 Q C 1.889 177.920 176.000 0.051 0.000 0.977 160 Q CA 1.558 57.404 55.803 0.071 0.000 0.850 160 Q CB -0.329 28.479 28.738 0.116 0.000 0.901 160 Q HN 0.564 nan 8.270 nan 0.000 0.429 161 N N 0.249 118.982 118.700 0.055 0.000 2.244 161 N HA -0.099 4.634 4.740 -0.012 0.000 0.183 161 N C 1.662 177.179 175.510 0.011 0.000 1.016 161 N CA 0.641 53.713 53.050 0.038 0.000 0.866 161 N CB -0.178 38.342 38.487 0.056 0.000 0.980 161 N HN 0.017 nan 8.380 nan 0.000 0.430 162 V N 0.847 120.769 119.914 0.014 0.000 2.809 162 V HA -0.052 4.061 4.120 -0.012 0.000 0.256 162 V C 2.013 178.105 176.094 -0.003 0.000 1.080 162 V CA 0.870 63.172 62.300 0.003 0.000 1.102 162 V CB -0.245 31.583 31.823 0.008 0.000 0.705 162 V HN 0.248 nan 8.190 nan 0.000 0.475 163 M N -0.820 118.783 119.600 0.006 0.000 2.077 163 M HA -0.124 4.349 4.480 -0.012 0.000 0.261 163 M C 2.027 178.303 176.300 -0.039 0.000 1.070 163 M CA 2.129 57.431 55.300 0.003 0.000 1.125 163 M CB -0.365 32.249 32.600 0.025 0.000 1.339 163 M HN 0.226 nan 8.290 nan 0.000 0.409 164 I N -0.220 120.312 120.570 -0.063 0.000 2.226 164 I HA -0.250 3.912 4.170 -0.012 0.000 0.245 164 I C 2.533 178.559 176.117 -0.152 0.000 1.100 164 I CA 1.528 62.736 61.300 -0.154 0.000 1.374 164 I CB -0.778 37.103 38.000 -0.198 0.000 1.057 164 I HN 0.357 nan 8.210 nan 0.000 0.413 165 S N 1.172 116.817 115.700 -0.091 0.000 2.402 165 S HA -0.052 4.411 4.470 -0.012 0.000 0.229 165 S C 1.910 176.470 174.600 -0.066 0.000 1.021 165 S CA 0.875 59.030 58.200 -0.075 0.000 0.974 165 S CB -0.553 62.620 63.200 -0.045 0.000 0.800 165 S HN 0.431 nan 8.310 nan 0.000 0.484 166 I N 0.325 120.861 120.570 -0.056 0.000 2.429 166 I HA 0.033 4.196 4.170 -0.012 0.000 0.247 166 I C 1.812 177.895 176.117 -0.058 0.000 1.099 166 I CA 0.411 61.680 61.300 -0.051 0.000 1.422 166 I CB -0.265 37.712 38.000 -0.038 0.000 1.112 166 I HN 0.221 nan 8.210 nan 0.000 0.430 167 L N 0.541 121.729 121.223 -0.059 0.000 2.275 167 L HA -0.065 4.268 4.340 -0.012 0.000 0.215 167 L C 0.980 177.806 176.870 -0.073 0.000 1.119 167 L CA 0.939 55.745 54.840 -0.057 0.000 0.790 167 L CB -1.664 40.368 42.059 -0.044 0.000 0.919 167 L HN 0.439 nan 8.230 nan 0.000 0.443 168 N N 0.575 119.209 118.700 -0.110 0.000 2.650 168 N HA -0.139 4.594 4.740 -0.012 0.000 0.272 168 N C -2.146 173.289 175.510 -0.124 0.000 1.058 168 N CA -0.176 52.793 53.050 -0.135 0.000 0.765 168 N CB -0.031 38.407 38.487 -0.082 0.000 0.902 168 N HN 0.217 nan 8.380 nan 0.000 0.551 169 P HA 0.056 nan 4.420 nan 0.000 0.274 169 P C 1.018 178.313 177.300 -0.008 0.000 1.256 169 P CA -0.256 62.792 63.100 -0.087 0.000 0.795 169 P CB 1.065 32.717 31.700 -0.080 0.000 1.038 170 V N -3.219 116.749 119.914 0.090 0.000 3.471 170 V HA 0.559 4.672 4.120 -0.012 0.000 0.258 170 V C 0.598 176.867 176.094 0.292 0.000 1.192 170 V CA 0.795 63.189 62.300 0.157 0.000 1.116 170 V CB -0.697 31.159 31.823 0.055 0.000 0.792 170 V HN 0.772 nan 8.190 nan 0.000 0.459 171 A N 0.131 123.161 122.820 0.350 0.000 2.601 171 A HA 0.854 5.167 4.320 -0.012 0.000 0.291 171 A C -0.507 177.380 177.584 0.504 0.000 1.075 171 A CA 0.164 52.444 52.037 0.406 0.000 0.671 171 A CB 1.365 20.492 19.000 0.211 0.000 1.277 171 A HN 1.343 nan 8.150 nan 0.000 0.417 172 S N -0.471 115.531 115.700 0.503 0.000 2.570 172 S HA 0.842 5.305 4.470 -0.012 0.000 0.270 172 S C -0.863 173.627 174.600 -0.183 0.000 1.149 172 S CA 0.006 58.364 58.200 0.263 0.000 0.837 172 S CB 1.505 64.866 63.200 0.268 0.000 1.124 172 S HN 2.142 nan 8.310 nan 0.000 0.465 173 S N 1.298 116.771 115.700 -0.378 0.000 2.733 173 S HA 0.666 5.128 4.470 -0.012 0.000 0.294 173 S C -1.279 173.182 174.600 -0.232 0.000 1.149 173 S CA -0.716 57.124 58.200 -0.599 0.000 1.034 173 S CB -0.012 62.582 63.200 -1.011 0.000 1.015 173 S HN 0.718 nan 8.310 nan 0.000 0.486 174 L N 3.678 124.830 121.223 -0.119 0.000 2.342 174 L HA 0.594 4.927 4.340 -0.012 0.000 0.271 174 L C 0.133 177.051 176.870 0.080 0.000 1.008 174 L CA -1.015 53.824 54.840 -0.001 0.000 0.818 174 L CB 1.762 43.840 42.059 0.031 0.000 1.296 174 L HN 0.550 nan 8.230 nan 0.000 0.427 175 K N 2.613 123.097 120.400 0.141 0.000 2.383 175 K HA 0.078 4.391 4.320 -0.012 0.000 0.286 175 K C -1.321 175.499 176.600 0.366 0.000 1.051 175 K CA -0.129 56.277 56.287 0.198 0.000 0.974 175 K CB 0.638 33.244 32.500 0.177 0.000 0.968 175 K HN 0.601 nan 8.250 nan 0.000 0.475 176 W N 7.213 128.533 121.300 0.034 0.000 2.587 176 W HA 0.296 4.948 4.660 -0.014 0.000 0.324 176 W C -1.440 175.022 176.519 -0.094 0.000 1.008 176 W CA -0.966 56.345 57.345 -0.057 0.000 1.265 176 W CB 1.101 30.472 29.460 -0.149 0.000 1.328 176 W HN 0.498 nan 8.180 nan 0.000 0.432 177 R N 6.041 126.227 120.500 -0.524 0.000 2.502 177 R HA 0.294 4.627 4.340 -0.012 0.000 0.298 177 R C -0.866 174.724 176.300 -1.184 0.000 1.018 177 R CA -0.316 55.301 56.100 -0.805 0.000 0.899 177 R CB 1.470 31.574 30.300 -0.327 0.000 1.181 177 R HN 0.575 nan 8.270 nan 0.000 0.444 178 C N 5.931 124.286 119.300 -1.575 0.000 2.676 178 C HA 0.353 4.806 4.460 -0.012 0.000 0.416 178 C C -1.869 172.798 174.990 -0.538 0.000 1.299 178 C CA -1.189 57.231 59.018 -0.996 0.000 2.048 178 C CB 0.225 27.519 27.740 -0.743 0.000 2.713 178 C HN 0.602 nan 8.230 nan 0.000 0.624 179 P HA 0.181 nan 4.420 nan 0.000 0.275 179 P C -1.147 176.183 177.300 0.050 0.000 1.266 179 P CA -0.115 62.810 63.100 -0.292 0.000 0.793 179 P CB 0.364 32.051 31.700 -0.023 0.000 1.074 180 W N 0.559 121.951 121.300 0.153 0.000 2.365 180 W HA 0.230 4.886 4.660 -0.007 0.000 0.316 180 W C -1.187 175.459 176.519 0.212 0.000 1.164 180 W CA -2.181 55.229 57.345 0.109 0.000 1.204 180 W CB 0.565 30.028 29.460 0.006 0.000 1.213 180 W HN 0.412 nan 8.180 nan 0.000 0.539 181 P HA -0.285 nan 4.420 nan 0.000 0.216 181 P C 1.003 178.450 177.300 0.246 0.000 1.154 181 P CA 2.064 65.310 63.100 0.243 0.000 0.865 181 P CB 0.043 31.785 31.700 0.070 0.000 0.789 182 D N -0.837 119.692 120.400 0.214 0.000 2.378 182 D HA -0.128 4.505 4.640 -0.012 0.000 0.227 182 D C 0.939 177.364 176.300 0.209 0.000 1.012 182 D CA 0.554 54.657 54.000 0.172 0.000 0.905 182 D CB -0.491 40.380 40.800 0.117 0.000 0.895 182 D HN 0.313 nan 8.370 nan 0.000 0.532 183 Q N -0.443 119.528 119.800 0.284 0.000 2.106 183 Q HA 0.101 4.434 4.340 -0.012 0.000 0.273 183 Q C -0.531 175.631 176.000 0.270 0.000 0.853 183 Q CA -0.540 55.402 55.803 0.231 0.000 1.118 183 Q CB 0.735 29.588 28.738 0.192 0.000 1.240 183 Q HN 0.317 nan 8.270 nan 0.000 0.445 184 W N 0.441 121.801 121.300 0.100 0.000 2.150 184 W HA 0.149 4.808 4.660 -0.002 0.000 0.341 184 W C 0.038 176.609 176.519 0.087 0.000 1.276 184 W CA 0.615 58.024 57.345 0.107 0.000 1.238 184 W CB 0.659 30.183 29.460 0.107 0.000 1.128 184 W HN 0.238 nan 8.180 nan 0.000 0.581 185 I N 1.757 122.058 120.570 -0.449 0.000 4.193 185 I HA 0.018 4.181 4.170 -0.012 0.000 0.287 185 I C -0.632 175.315 176.117 -0.284 0.000 1.175 185 I CA 0.332 61.482 61.300 -0.251 0.000 1.320 185 I CB 0.670 38.536 38.000 -0.223 0.000 1.523 185 I HN 0.234 nan 8.210 nan 0.000 0.450 186 K N 0.251 120.278 120.400 -0.622 0.000 2.610 186 K HA 0.337 4.650 4.320 -0.012 0.000 0.278 186 K C -1.959 174.571 176.600 -0.117 0.000 0.964 186 K CA -0.860 55.306 56.287 -0.202 0.000 0.859 186 K CB 1.114 33.596 32.500 -0.030 0.000 1.434 186 K HN -0.307 nan 8.250 nan 0.000 0.410 187 D N 1.876 122.457 120.400 0.302 0.000 2.425 187 D HA 0.334 4.967 4.640 -0.012 0.000 0.247 187 D C -0.540 175.889 176.300 0.215 0.000 1.147 187 D CA 0.383 54.591 54.000 0.346 0.000 0.879 187 D CB 0.175 41.131 40.800 0.259 0.000 1.179 187 D HN 0.442 nan 8.370 nan 0.000 0.456 188 F N -0.451 119.542 119.950 0.070 0.000 2.675 188 F HA 0.635 5.157 4.527 -0.008 0.000 0.324 188 F C -1.303 174.469 175.800 -0.046 0.000 1.106 188 F CA -1.398 56.646 58.000 0.074 0.000 0.970 188 F CB 0.954 39.988 39.000 0.058 0.000 1.385 188 F HN 0.134 nan 8.300 nan 0.000 0.489 189 Y N 2.027 122.438 120.300 0.185 0.000 2.409 189 Y HA 0.697 5.239 4.550 -0.013 0.000 0.339 189 Y C 0.253 176.194 175.900 0.067 0.000 1.033 189 Y CA -1.050 57.071 58.100 0.036 0.000 1.094 189 Y CB 1.879 40.362 38.460 0.040 0.000 1.210 189 Y HN 0.673 nan 8.280 nan 0.000 0.456 190 I N 0.081 120.644 120.570 -0.012 0.000 3.002 190 I HA 0.744 4.906 4.170 -0.012 0.000 0.310 190 I C -3.119 172.948 176.117 -0.083 0.000 1.087 190 I CA -3.186 58.014 61.300 -0.166 0.000 1.017 190 I CB 2.444 40.035 38.000 -0.683 0.000 1.226 190 I HN 0.261 nan 8.210 nan 0.000 0.443 191 P HA 0.124 nan 4.420 nan 0.000 0.274 191 P C -1.039 176.260 177.300 -0.000 0.000 1.231 191 P CA 0.027 63.147 63.100 0.033 0.000 0.790 191 P CB 0.312 32.074 31.700 0.103 0.000 0.951 192 H N 1.503 120.554 119.070 -0.031 0.000 2.764 192 H HA 0.434 4.983 4.556 -0.013 0.000 0.341 192 H C 0.029 175.309 175.328 -0.081 0.000 1.072 192 H CA 0.510 56.525 56.048 -0.055 0.000 1.444 192 H CB 0.090 29.833 29.762 -0.031 0.000 1.458 192 H HN 0.601 nan 8.280 nan 0.000 0.572 193 G N 3.519 111.996 108.800 -0.539 0.000 2.495 193 G HA2 0.057 4.010 3.960 -0.012 0.000 0.294 193 G HA3 0.057 4.010 3.960 -0.012 0.000 0.294 193 G C -1.519 173.173 174.900 -0.346 0.000 1.397 193 G CA -1.105 43.753 45.100 -0.403 0.000 0.790 193 G HN 0.675 nan 8.290 nan 0.000 0.486 194 N N 0.759 119.349 118.700 -0.184 0.000 2.514 194 N HA 0.361 5.094 4.740 -0.012 0.000 0.277 194 N C -0.340 175.275 175.510 0.175 0.000 1.126 194 N CA -0.498 52.499 53.050 -0.087 0.000 0.978 194 N CB 0.957 39.341 38.487 -0.172 0.000 1.106 194 N HN 0.115 nan 8.380 nan 0.000 0.461 195 K N 2.688 123.275 120.400 0.311 0.000 2.127 195 K HA 0.084 4.397 4.320 -0.012 0.000 0.261 195 K C -0.305 176.614 176.600 0.532 0.000 1.129 195 K CA 0.093 56.633 56.287 0.422 0.000 0.993 195 K CB -0.019 32.784 32.500 0.505 0.000 1.410 195 K HN 0.612 nan 8.250 nan 0.000 0.380 196 M N 4.369 124.226 119.600 0.429 0.000 2.184 196 M HA 0.046 4.519 4.480 -0.012 0.000 0.351 196 M C -0.763 175.632 176.300 0.157 0.000 1.395 196 M CA -0.669 54.795 55.300 0.274 0.000 1.117 196 M CB 0.351 33.138 32.600 0.311 0.000 1.708 196 M HN 0.194 nan 8.290 nan 0.000 0.468 197 L N 5.654 126.918 121.223 0.069 0.000 2.380 197 L HA 0.171 4.504 4.340 -0.012 0.000 0.273 197 L C 0.055 177.011 176.870 0.144 0.000 1.138 197 L CA 0.601 55.525 54.840 0.140 0.000 0.832 197 L CB 0.974 43.104 42.059 0.119 0.000 1.124 197 L HN 0.621 nan 8.230 nan 0.000 0.454 198 Q N 5.784 125.650 119.800 0.109 0.000 2.368 198 Q HA 0.359 4.692 4.340 -0.012 0.000 0.256 198 Q C -2.126 173.823 176.000 -0.085 0.000 0.980 198 Q CA -1.802 53.994 55.803 -0.012 0.000 0.887 198 Q CB 1.304 30.052 28.738 0.018 0.000 1.221 198 Q HN 0.415 nan 8.270 nan 0.000 0.458 199 P HA 0.023 nan 4.420 nan 0.000 0.274 199 P C -0.327 176.777 177.300 -0.327 0.000 1.246 199 P CA -0.150 62.647 63.100 -0.504 0.000 0.795 199 P CB 0.495 31.630 31.700 -0.941 0.000 1.006 200 F N -3.630 116.260 119.950 -0.100 0.000 3.069 200 F HA -0.259 4.261 4.527 -0.012 0.000 0.285 200 F C 0.950 176.716 175.800 -0.057 0.000 0.827 200 F CA 0.433 58.377 58.000 -0.093 0.000 1.108 200 F CB -2.159 36.762 39.000 -0.131 0.000 1.252 200 F HN 0.378 nan 8.300 nan 0.000 0.483 201 A N -0.544 122.290 122.820 0.023 0.000 2.304 201 A HA 0.661 4.974 4.320 -0.012 0.000 0.271 201 A C -1.965 175.635 177.584 0.026 0.000 1.091 201 A CA -1.424 50.634 52.037 0.034 0.000 0.812 201 A CB 0.187 19.202 19.000 0.026 0.000 1.056 201 A HN -0.033 nan 8.150 nan 0.000 0.489 202 P HA 0.019 nan 4.420 nan 0.000 0.264 202 P C 0.936 178.225 177.300 -0.018 0.000 1.179 202 P CA 0.495 63.616 63.100 0.034 0.000 0.763 202 P CB 0.511 32.251 31.700 0.067 0.000 0.806 203 S N 1.598 117.256 115.700 -0.070 0.000 2.426 203 S HA -0.258 4.205 4.470 -0.012 0.000 0.253 203 S C 0.985 175.267 174.600 -0.530 0.000 1.104 203 S CA 1.892 59.919 58.200 -0.288 0.000 1.158 203 S CB -0.976 62.078 63.200 -0.245 0.000 1.043 203 S HN 0.560 nan 8.310 nan 0.000 0.443 204 Y N 0.764 121.101 120.300 0.062 0.000 2.681 204 Y HA 0.460 5.003 4.550 -0.012 0.000 0.267 204 Y C 0.856 176.819 175.900 0.105 0.000 1.166 204 Y CA -0.688 57.464 58.100 0.088 0.000 1.209 204 Y CB 0.029 38.581 38.460 0.153 0.000 1.161 204 Y HN 0.063 nan 8.280 nan 0.000 0.534 205 S N 0.731 116.513 115.700 0.136 0.000 2.549 205 S HA 0.340 4.803 4.470 -0.012 0.000 0.286 205 S C 1.172 175.859 174.600 0.145 0.000 1.314 205 S CA 0.364 58.648 58.200 0.140 0.000 1.062 205 S CB 0.739 63.991 63.200 0.086 0.000 0.865 205 S HN 0.484 nan 8.310 nan 0.000 0.498 206 A N 3.807 126.739 122.820 0.186 0.000 2.430 206 A HA 0.310 4.623 4.320 -0.012 0.000 0.243 206 A C 0.581 178.175 177.584 0.017 0.000 1.254 206 A CA -0.320 51.822 52.037 0.174 0.000 0.914 206 A CB -0.056 19.184 19.000 0.400 0.000 0.998 206 A HN 0.833 nan 8.150 nan 0.000 0.515 207 E N 1.067 121.274 120.200 0.011 0.000 2.331 207 E HA 0.478 4.820 4.350 -0.012 0.000 0.272 207 E C -0.036 176.558 176.600 -0.009 0.000 1.036 207 E CA -0.235 56.133 56.400 -0.053 0.000 0.864 207 E CB 0.491 30.193 29.700 0.003 0.000 1.035 207 E HN 0.592 nan 8.360 nan 0.000 0.408 208 M N 1.757 121.349 119.600 -0.013 0.000 3.053 208 M HA 0.611 5.084 4.480 -0.012 0.000 0.281 208 M C -1.323 175.054 176.300 0.128 0.000 1.304 208 M CA -1.120 54.229 55.300 0.081 0.000 0.767 208 M CB 1.730 34.405 32.600 0.126 0.000 1.730 208 M HN 0.121 nan 8.290 nan 0.000 0.437 209 R N 1.568 122.162 120.500 0.157 0.000 2.439 209 R HA 0.605 4.938 4.340 -0.012 0.000 0.310 209 R C -1.573 174.804 176.300 0.128 0.000 0.955 209 R CA -0.789 55.387 56.100 0.128 0.000 0.853 209 R CB 1.399 31.742 30.300 0.072 0.000 1.171 209 R HN 0.671 nan 8.270 nan 0.000 0.449 210 L N 4.547 125.820 121.223 0.084 0.000 2.283 210 L HA 0.360 4.693 4.340 -0.012 0.000 0.287 210 L C -0.635 176.177 176.870 -0.096 0.000 1.073 210 L CA -0.185 54.661 54.840 0.009 0.000 0.822 210 L CB 0.300 42.312 42.059 -0.079 0.000 1.186 210 L HN 0.482 nan 8.230 nan 0.000 0.436 211 L N 4.592 125.768 121.223 -0.077 0.000 2.287 211 L HA 0.608 4.941 4.340 -0.012 0.000 0.287 211 L C -0.069 176.741 176.870 -0.101 0.000 1.022 211 L CA -0.289 54.455 54.840 -0.160 0.000 0.814 211 L CB 1.272 43.317 42.059 -0.024 0.000 1.217 211 L HN 0.552 nan 8.230 nan 0.000 0.420 212 S N 3.922 119.558 115.700 -0.108 0.000 2.548 212 S HA 0.696 5.159 4.470 -0.012 0.000 0.286 212 S C -0.493 173.928 174.600 -0.300 0.000 1.098 212 S CA -0.638 57.406 58.200 -0.260 0.000 0.930 212 S CB 2.403 65.357 63.200 -0.411 0.000 1.070 212 S HN 0.389 nan 8.310 nan 0.000 0.480 213 I N 2.484 122.823 120.570 -0.385 0.000 2.389 213 I HA 0.313 4.476 4.170 -0.012 0.000 0.288 213 I C -1.423 174.447 176.117 -0.412 0.000 0.999 213 I CA -0.696 60.459 61.300 -0.243 0.000 1.129 213 I CB 1.150 39.116 38.000 -0.058 0.000 1.288 213 I HN 0.642 nan 8.210 nan 0.000 0.444 214 Y N 4.420 124.752 120.300 0.053 0.000 2.477 214 Y HA 0.282 4.826 4.550 -0.010 0.000 0.349 214 Y C 0.758 176.680 175.900 0.036 0.000 0.977 214 Y CA -0.406 57.720 58.100 0.043 0.000 1.214 214 Y CB 0.844 39.324 38.460 0.033 0.000 1.124 214 Y HN 0.414 nan 8.280 nan 0.000 0.521 215 T N 2.541 117.160 114.554 0.108 0.000 2.907 215 T HA 0.577 4.920 4.350 -0.012 0.000 0.284 215 T C 0.765 175.515 174.700 0.083 0.000 1.004 215 T CA 0.060 62.206 62.100 0.076 0.000 1.063 215 T CB 1.307 70.201 68.868 0.043 0.000 0.992 215 T HN 1.063 nan 8.240 nan 0.000 0.483 216 G N 2.357 111.193 108.800 0.060 0.000 2.575 216 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.267 216 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.267 216 G C 0.303 175.237 174.900 0.056 0.000 1.264 216 G CA 0.490 45.619 45.100 0.048 0.000 0.935 216 G HN 0.911 nan 8.290 nan 0.000 0.568 217 E N 0.208 120.434 120.200 0.043 0.000 2.624 217 E HA 0.214 4.557 4.350 -0.012 0.000 0.210 217 E C 0.224 176.848 176.600 0.040 0.000 0.997 217 E CA -0.220 56.201 56.400 0.035 0.000 0.999 217 E CB 0.086 29.797 29.700 0.018 0.000 1.040 217 E HN 0.468 nan 8.360 nan 0.000 0.469 218 N N 1.702 120.437 118.700 0.059 0.000 2.495 218 N HA 0.374 5.107 4.740 -0.012 0.000 0.280 218 N C -0.781 174.793 175.510 0.107 0.000 1.168 218 N CA -0.276 52.811 53.050 0.061 0.000 0.978 218 N CB 1.234 39.750 38.487 0.049 0.000 1.191 218 N HN 0.113 nan 8.380 nan 0.000 0.497 219 M N 1.184 120.839 119.600 0.092 0.000 2.098 219 M HA 0.297 4.770 4.480 -0.012 0.000 0.265 219 M C -1.376 174.987 176.300 0.104 0.000 0.940 219 M CA -0.683 54.699 55.300 0.137 0.000 1.007 219 M CB 0.936 33.583 32.600 0.080 0.000 1.823 219 M HN 0.499 nan 8.290 nan 0.000 0.453 220 R N 4.486 125.059 120.500 0.122 0.000 2.265 220 R HA 0.697 5.030 4.340 -0.012 0.000 0.314 220 R C -1.630 174.743 176.300 0.121 0.000 1.053 220 R CA -0.144 56.004 56.100 0.080 0.000 0.931 220 R CB 0.775 31.088 30.300 0.022 0.000 1.024 220 R HN 0.797 nan 8.270 nan 0.000 0.457 221 L N 2.471 123.763 121.223 0.115 0.000 2.299 221 L HA 0.673 5.006 4.340 -0.012 0.000 0.268 221 L C -0.260 176.732 176.870 0.204 0.000 1.012 221 L CA -1.100 53.844 54.840 0.174 0.000 0.816 221 L CB 2.309 44.491 42.059 0.205 0.000 1.355 221 L HN 0.852 nan 8.230 nan 0.000 0.457 222 T N -2.147 112.529 114.554 0.204 0.000 3.105 222 T HA 0.368 4.710 4.350 -0.012 0.000 0.321 222 T C -0.724 173.807 174.700 -0.281 0.000 1.135 222 T CA -0.883 61.242 62.100 0.042 0.000 1.053 222 T CB 1.794 70.668 68.868 0.009 0.000 1.133 222 T HN 0.543 nan 8.240 nan 0.000 0.463 223 R N 1.122 121.243 120.500 -0.632 0.000 2.594 223 R HA 0.570 4.903 4.340 -0.012 0.000 0.272 223 R C -0.697 175.294 176.300 -0.515 0.000 1.074 223 R CA -0.486 54.987 56.100 -1.046 0.000 1.105 223 R CB 0.716 30.501 30.300 -0.860 0.000 1.008 223 R HN 0.627 nan 8.270 nan 0.000 0.472 224 V N 4.298 123.892 119.914 -0.534 0.000 2.483 224 V HA 0.444 4.557 4.120 -0.012 0.000 0.297 224 V C -0.619 175.440 176.094 -0.059 0.000 1.027 224 V CA -0.187 61.933 62.300 -0.300 0.000 0.855 224 V CB 1.730 33.310 31.823 -0.405 0.000 0.995 224 V HN 1.027 nan 8.190 nan 0.000 0.424 225 T N 2.446 116.984 114.554 -0.027 0.000 2.950 225 T HA 0.406 4.749 4.350 -0.012 0.000 0.288 225 T C 0.902 175.192 174.700 -0.683 0.000 1.035 225 T CA -0.302 61.744 62.100 -0.090 0.000 1.028 225 T CB 1.774 70.568 68.868 -0.125 0.000 1.109 225 T HN 0.717 nan 8.240 nan 0.000 0.514 226 K N 0.487 120.087 120.400 -1.334 0.000 2.103 226 K HA -0.157 4.156 4.320 -0.012 0.000 0.207 226 K C 2.266 178.481 176.600 -0.641 0.000 1.048 226 K CA 1.905 57.257 56.287 -1.559 0.000 0.930 226 K CB -0.587 31.068 32.500 -1.408 0.000 0.716 226 K HN 0.743 nan 8.250 nan 0.000 0.444 227 S N 0.934 116.390 115.700 -0.406 0.000 2.382 227 S HA -0.166 4.297 4.470 -0.012 0.000 0.228 227 S C 1.462 175.952 174.600 -0.183 0.000 1.027 227 S CA 1.438 59.502 58.200 -0.227 0.000 0.991 227 S CB -0.350 62.753 63.200 -0.162 0.000 0.823 227 S HN 0.305 nan 8.310 nan 0.000 0.469 228 D N 2.579 122.861 120.400 -0.198 0.000 2.097 228 D HA 0.020 4.653 4.640 -0.012 0.000 0.195 228 D C 2.341 178.623 176.300 -0.029 0.000 0.989 228 D CA 1.499 55.418 54.000 -0.135 0.000 0.827 228 D CB -0.762 39.997 40.800 -0.068 0.000 0.966 228 D HN 0.544 nan 8.370 nan 0.000 0.456 229 A N 0.760 123.571 122.820 -0.014 0.000 1.978 229 A HA -0.152 4.161 4.320 -0.012 0.000 0.220 229 A C 2.542 180.215 177.584 0.148 0.000 1.170 229 A CA 1.223 53.370 52.037 0.185 0.000 0.636 229 A CB -0.672 18.367 19.000 0.065 0.000 0.810 229 A HN 0.156 nan 8.150 nan 0.000 0.448 230 V N 0.792 120.706 119.914 -0.000 0.000 2.307 230 V HA -0.252 3.861 4.120 -0.012 0.000 0.245 230 V C 2.465 178.583 176.094 0.039 0.000 1.045 230 V CA 2.055 64.359 62.300 0.005 0.000 1.024 230 V CB -0.913 30.879 31.823 -0.051 0.000 0.651 230 V HN 0.778 nan 8.190 nan 0.000 0.449 231 N N -0.629 118.078 118.700 0.011 0.000 2.084 231 N HA -0.226 4.507 4.740 -0.012 0.000 0.190 231 N C 2.033 177.644 175.510 0.170 0.000 1.030 231 N CA 1.852 54.921 53.050 0.032 0.000 0.849 231 N CB -0.222 38.240 38.487 -0.042 0.000 1.012 231 N HN 0.571 nan 8.380 nan 0.000 0.423 232 Y N 1.317 121.736 120.300 0.198 0.000 2.151 232 Y HA -0.246 4.297 4.550 -0.012 0.000 0.284 232 Y C 2.764 178.768 175.900 0.172 0.000 1.166 232 Y CA 1.796 59.987 58.100 0.151 0.000 1.163 232 Y CB -0.184 38.243 38.460 -0.054 0.000 0.974 232 Y HN 0.314 nan 8.280 nan 0.000 0.511 233 E N 0.719 121.078 120.200 0.265 0.000 2.031 233 E HA -0.234 4.109 4.350 -0.012 0.000 0.193 233 E C 1.935 178.619 176.600 0.141 0.000 0.994 233 E CA 1.511 57.948 56.400 0.062 0.000 0.800 233 E CB -0.076 29.576 29.700 -0.080 0.000 0.752 233 E HN 0.395 nan 8.360 nan 0.000 0.447 234 K N 0.139 120.630 120.400 0.151 0.000 2.057 234 K HA -0.094 4.218 4.320 -0.012 0.000 0.206 234 K C 2.288 179.028 176.600 0.233 0.000 1.050 234 K CA 1.034 57.424 56.287 0.172 0.000 0.935 234 K CB -0.034 32.518 32.500 0.087 0.000 0.715 234 K HN 0.048 nan 8.250 nan 0.000 0.439 235 K N 0.435 120.972 120.400 0.228 0.000 2.057 235 K HA -0.006 4.307 4.320 -0.012 0.000 0.206 235 K C 2.062 178.829 176.600 0.279 0.000 1.050 235 K CA 0.967 57.373 56.287 0.199 0.000 0.935 235 K CB -0.112 32.406 32.500 0.031 0.000 0.715 235 K HN 0.148 nan 8.250 nan 0.000 0.439 236 M N -0.396 119.422 119.600 0.363 0.000 2.229 236 M HA -0.124 4.349 4.480 -0.012 0.000 0.264 236 M C 2.125 178.569 176.300 0.240 0.000 1.063 236 M CA 1.259 56.734 55.300 0.292 0.000 1.114 236 M CB -0.879 31.895 32.600 0.290 0.000 1.387 236 M HN 0.107 nan 8.290 nan 0.000 0.420 237 Y N -0.301 120.111 120.300 0.186 0.000 2.263 237 Y HA -0.270 4.272 4.550 -0.012 0.000 0.292 237 Y C 2.591 178.613 175.900 0.203 0.000 1.130 237 Y CA 1.482 59.716 58.100 0.223 0.000 1.179 237 Y CB -0.310 38.289 38.460 0.233 0.000 0.998 237 Y HN 0.239 nan 8.280 nan 0.000 0.532 238 Y N -0.294 120.059 120.300 0.088 0.000 2.200 238 Y HA -0.244 4.298 4.550 -0.012 0.000 0.290 238 Y C 2.172 178.027 175.900 -0.075 0.000 1.137 238 Y CA 1.605 59.699 58.100 -0.010 0.000 1.163 238 Y CB -0.532 37.940 38.460 0.021 0.000 0.988 238 Y HN 0.219 nan 8.280 nan 0.000 0.518 239 L N 1.432 122.463 121.223 -0.320 0.000 1.970 239 L HA -0.277 4.056 4.340 -0.012 0.000 0.212 239 L C 2.009 178.648 176.870 -0.384 0.000 1.071 239 L CA 2.272 56.876 54.840 -0.393 0.000 0.751 239 L CB -1.120 40.873 42.059 -0.109 0.000 0.889 239 L HN 0.254 nan 8.230 nan 0.000 0.432 240 N N -0.089 118.458 118.700 -0.256 0.000 2.043 240 N HA -0.237 4.496 4.740 -0.012 0.000 0.193 240 N C 1.882 177.157 175.510 -0.391 0.000 1.037 240 N CA 1.764 54.624 53.050 -0.318 0.000 0.851 240 N CB -0.307 38.043 38.487 -0.228 0.000 1.027 240 N HN 0.350 nan 8.380 nan 0.000 0.422 241 K N 0.631 120.831 120.400 -0.334 0.000 2.007 241 K HA 0.056 4.369 4.320 -0.012 0.000 0.206 241 K C 1.758 178.218 176.600 -0.233 0.000 1.047 241 K CA 0.936 57.079 56.287 -0.240 0.000 0.937 241 K CB -0.104 32.126 32.500 -0.450 0.000 0.718 241 K HN -0.015 nan 8.250 nan 0.000 0.438 242 I N 0.212 120.590 120.570 -0.320 0.000 2.368 242 I HA -0.078 4.085 4.170 -0.012 0.000 0.238 242 I C 2.294 178.174 176.117 -0.395 0.000 1.076 242 I CA 0.660 61.779 61.300 -0.301 0.000 1.397 242 I CB -1.206 36.642 38.000 -0.253 0.000 1.141 242 I HN -0.044 nan 8.210 nan 0.000 0.430 243 V N 1.653 121.192 119.914 -0.626 0.000 2.214 243 V HA -0.266 3.847 4.120 -0.012 0.000 0.245 243 V C 2.642 178.301 176.094 -0.726 0.000 1.047 243 V CA 1.907 63.803 62.300 -0.673 0.000 0.998 243 V CB -0.961 30.409 31.823 -0.754 0.000 0.633 243 V HN 0.342 nan 8.190 nan 0.000 0.446 244 R N 0.593 120.684 120.500 -0.681 0.000 2.211 244 R HA -0.138 4.195 4.340 -0.012 0.000 0.240 244 R C 1.375 177.555 176.300 -0.201 0.000 1.144 244 R CA 1.279 57.109 56.100 -0.451 0.000 0.992 244 R CB -0.398 29.727 30.300 -0.291 0.000 0.869 244 R HN 0.551 nan 8.270 nan 0.000 0.462 245 N N 0.776 119.350 118.700 -0.210 0.000 2.322 245 N HA 0.007 4.740 4.740 -0.012 0.000 0.216 245 N C -0.512 174.957 175.510 -0.068 0.000 1.144 245 N CA 0.403 53.392 53.050 -0.101 0.000 0.830 245 N CB 0.457 38.885 38.487 -0.099 0.000 1.034 245 N HN -0.022 nan 8.380 nan 0.000 0.484 246 K N 0.838 121.189 120.400 -0.081 0.000 2.172 246 K HA 0.338 4.651 4.320 -0.012 0.000 0.276 246 K C -0.266 176.361 176.600 0.044 0.000 1.013 246 K CA -0.593 55.672 56.287 -0.038 0.000 0.913 246 K CB 2.215 34.662 32.500 -0.089 0.000 1.055 246 K HN -0.264 nan 8.250 nan 0.000 0.461 247 V N 3.516 123.443 119.914 0.022 0.000 2.328 247 V HA 0.117 4.230 4.120 -0.012 0.000 0.278 247 V C 0.128 176.214 176.094 -0.014 0.000 1.021 247 V CA -0.908 61.414 62.300 0.037 0.000 0.838 247 V CB 1.494 33.340 31.823 0.038 0.000 0.999 247 V HN 0.402 nan 8.190 nan 0.000 0.447 248 V N 6.696 126.577 119.914 -0.055 0.000 2.157 248 V HA -0.013 4.100 4.120 -0.012 0.000 0.241 248 V C 1.599 177.644 176.094 -0.082 0.000 1.349 248 V CA 0.428 62.611 62.300 -0.196 0.000 1.319 248 V CB 0.273 31.719 31.823 -0.627 0.000 1.421 248 V HN 0.882 nan 8.190 nan 0.000 0.501 249 V N 2.022 121.904 119.914 -0.053 0.000 2.794 249 V HA -0.241 3.872 4.120 -0.012 0.000 0.260 249 V C 1.579 177.656 176.094 -0.028 0.000 1.103 249 V CA 2.247 64.532 62.300 -0.025 0.000 1.125 249 V CB -1.417 30.393 31.823 -0.022 0.000 0.702 249 V HN 0.966 nan 8.190 nan 0.000 0.494 250 N N -1.394 117.275 118.700 -0.052 0.000 2.270 250 N HA 0.091 4.824 4.740 -0.012 0.000 0.198 250 N C 0.288 175.799 175.510 0.001 0.000 1.117 250 N CA -0.473 52.556 53.050 -0.034 0.000 0.845 250 N CB 0.036 38.498 38.487 -0.043 0.000 0.980 250 N HN 0.493 nan 8.380 nan 0.000 0.486 251 F N 2.268 122.089 119.950 -0.215 0.000 2.375 251 F HA 0.276 4.796 4.527 -0.012 0.000 0.362 251 F C -0.371 175.386 175.800 -0.072 0.000 1.129 251 F CA -2.029 55.841 58.000 -0.217 0.000 1.154 251 F CB 0.457 39.233 39.000 -0.373 0.000 1.205 251 F HN -0.019 nan 8.300 nan 0.000 0.513 252 D N 5.988 126.233 120.400 -0.259 0.000 2.402 252 D HA 0.186 4.819 4.640 -0.012 0.000 0.235 252 D C -1.432 174.611 176.300 -0.427 0.000 1.226 252 D CA 0.618 54.463 54.000 -0.260 0.000 0.918 252 D CB -0.242 40.480 40.800 -0.131 0.000 1.043 252 D HN 0.547 nan 8.370 nan 0.000 0.506 253 Y N 2.419 122.330 120.300 -0.648 0.000 2.641 253 Y HA 0.273 4.816 4.550 -0.012 0.000 0.333 253 Y C -1.996 173.698 175.900 -0.342 0.000 1.174 253 Y CA -1.730 55.989 58.100 -0.636 0.000 1.057 253 Y CB 1.729 39.393 38.460 -1.327 0.000 1.322 253 Y HN 0.162 nan 8.280 nan 0.000 0.457 254 P HA -0.120 nan 4.420 nan 0.000 0.217 254 P C -0.897 176.242 177.300 -0.269 0.000 1.148 254 P CA 1.642 64.461 63.100 -0.468 0.000 0.828 254 P CB 0.188 31.515 31.700 -0.621 0.000 0.783 255 N N -1.636 117.004 118.700 -0.099 0.000 2.430 255 N HA 0.155 4.888 4.740 -0.012 0.000 0.290 255 N C 0.157 175.851 175.510 0.307 0.000 1.063 255 N CA -0.338 52.672 53.050 -0.066 0.000 0.883 255 N CB 0.960 39.048 38.487 -0.664 0.000 1.465 255 N HN -0.225 nan 8.380 nan 0.000 0.493 256 Q N 0.715 120.665 119.800 0.251 0.000 2.356 256 Q HA 0.114 4.447 4.340 -0.012 0.000 0.205 256 Q C -0.455 175.746 176.000 0.336 0.000 0.901 256 Q CA 0.145 56.203 55.803 0.424 0.000 0.938 256 Q CB 0.421 29.285 28.738 0.210 0.000 1.081 256 Q HN 0.599 nan 8.270 nan 0.000 0.517 257 E N 0.148 120.536 120.200 0.314 0.000 2.508 257 E HA -0.168 4.175 4.350 -0.012 0.000 0.266 257 E C 0.150 176.938 176.600 0.314 0.000 1.010 257 E CA 0.146 56.736 56.400 0.317 0.000 0.955 257 E CB 0.276 30.238 29.700 0.436 0.000 0.946 257 E HN 0.147 nan 8.360 nan 0.000 0.454 258 Y N 3.170 123.521 120.300 0.085 0.000 2.014 258 Y HA -0.383 4.160 4.550 -0.012 0.000 0.272 258 Y C 1.649 177.555 175.900 0.009 0.000 1.164 258 Y CA 2.550 60.664 58.100 0.022 0.000 1.114 258 Y CB -0.177 38.243 38.460 -0.067 0.000 0.961 258 Y HN 0.676 nan 8.280 nan 0.000 0.489 259 D N -0.931 119.466 120.400 -0.004 0.000 2.170 259 D HA -0.266 4.367 4.640 -0.012 0.000 0.193 259 D C 1.911 177.910 176.300 -0.501 0.000 1.004 259 D CA 2.157 55.864 54.000 -0.489 0.000 0.860 259 D CB -0.563 39.667 40.800 -0.951 0.000 0.931 259 D HN 0.543 nan 8.370 nan 0.000 0.448 260 Y N -1.147 119.182 120.300 0.049 0.000 2.337 260 Y HA -0.028 4.516 4.550 -0.011 0.000 0.293 260 Y C 2.018 177.930 175.900 0.020 0.000 1.123 260 Y CA 0.284 58.536 58.100 0.254 0.000 1.201 260 Y CB -0.401 38.336 38.460 0.462 0.000 1.011 260 Y HN -0.042 nan 8.280 nan 0.000 0.545 261 F N 0.309 120.054 119.950 -0.343 0.000 2.102 261 F HA -0.215 4.305 4.527 -0.011 0.000 0.298 261 F C 2.613 178.110 175.800 -0.505 0.000 1.105 261 F CA 1.999 59.398 58.000 -1.001 0.000 1.239 261 F CB -1.008 37.281 39.000 -1.185 0.000 0.991 261 F HN 0.220 nan 8.300 nan 0.000 0.474 262 H N -0.501 118.078 119.070 -0.818 0.000 2.353 262 H HA -0.218 4.331 4.556 -0.012 0.000 0.300 262 H C 2.422 177.509 175.328 -0.403 0.000 1.090 262 H CA 1.609 57.180 56.048 -0.794 0.000 1.327 262 H CB -0.166 29.118 29.762 -0.796 0.000 1.383 262 H HN 0.421 nan 8.280 nan 0.000 0.508 263 M N 0.018 119.454 119.600 -0.273 0.000 2.159 263 M HA -0.228 4.245 4.480 -0.012 0.000 0.263 263 M C 2.104 178.388 176.300 -0.027 0.000 1.063 263 M CA 1.699 56.907 55.300 -0.152 0.000 1.110 263 M CB -0.367 32.285 32.600 0.088 0.000 1.374 263 M HN 0.394 nan 8.290 nan 0.000 0.411 264 Y N 0.586 120.822 120.300 -0.107 0.000 2.114 264 Y HA -0.309 4.234 4.550 -0.012 0.000 0.282 264 Y C 1.623 177.404 175.900 -0.198 0.000 1.165 264 Y CA 2.375 60.400 58.100 -0.125 0.000 1.148 264 Y CB -0.603 37.815 38.460 -0.069 0.000 0.972 264 Y HN 0.236 nan 8.280 nan 0.000 0.504 265 F N -0.524 119.378 119.950 -0.080 0.000 2.216 265 F HA -0.279 4.241 4.527 -0.012 0.000 0.300 265 F C 2.298 178.007 175.800 -0.152 0.000 1.085 265 F CA 1.619 59.537 58.000 -0.137 0.000 1.326 265 F CB -0.285 38.549 39.000 -0.277 0.000 1.027 265 F HN 0.108 nan 8.300 nan 0.000 0.497 266 M N -0.969 118.567 119.600 -0.106 0.000 2.334 266 M HA -0.102 4.370 4.480 -0.012 0.000 0.266 266 M C 2.043 178.349 176.300 0.011 0.000 1.082 266 M CA 1.165 56.382 55.300 -0.139 0.000 1.141 266 M CB -0.305 32.090 32.600 -0.343 0.000 1.380 266 M HN 0.138 nan 8.290 nan 0.000 0.440 267 L N 0.306 121.468 121.223 -0.101 0.000 2.156 267 L HA -0.127 4.206 4.340 -0.012 0.000 0.208 267 L C 2.567 179.298 176.870 -0.231 0.000 1.095 267 L CA 0.958 55.719 54.840 -0.131 0.000 0.770 267 L CB -0.605 41.371 42.059 -0.137 0.000 0.914 267 L HN 0.382 nan 8.230 nan 0.000 0.439 268 R N 0.009 120.293 120.500 -0.360 0.000 2.328 268 R HA -0.089 4.244 4.340 -0.012 0.000 0.207 268 R C 1.552 177.700 176.300 -0.254 0.000 1.056 268 R CA 1.479 57.339 56.100 -0.401 0.000 1.016 268 R CB -0.759 29.215 30.300 -0.544 0.000 0.872 268 R HN 0.360 nan 8.270 nan 0.000 0.471 269 T N -2.797 111.662 114.554 -0.158 0.000 3.040 269 T HA 0.237 4.580 4.350 -0.012 0.000 0.250 269 T C 0.719 175.221 174.700 -0.330 0.000 1.058 269 T CA -0.405 61.606 62.100 -0.149 0.000 0.988 269 T CB 0.258 69.177 68.868 0.085 0.000 0.993 269 T HN -0.025 nan 8.240 nan 0.000 0.519 270 V N 2.288 122.063 119.914 -0.232 0.000 2.775 270 V HA 0.313 4.426 4.120 -0.012 0.000 0.299 270 V C -0.406 175.495 176.094 -0.321 0.000 1.062 270 V CA -0.862 61.332 62.300 -0.177 0.000 1.063 270 V CB 0.100 31.887 31.823 -0.060 0.000 0.994 270 V HN 0.405 nan 8.190 nan 0.000 0.483 271 Y N 1.874 122.273 120.300 0.164 0.000 2.334 271 Y HA 0.568 5.111 4.550 -0.012 0.000 0.328 271 Y C 0.460 176.447 175.900 0.145 0.000 1.130 271 Y CA -0.386 57.795 58.100 0.134 0.000 1.163 271 Y CB 1.251 39.792 38.460 0.136 0.000 1.207 271 Y HN 0.569 nan 8.280 nan 0.000 0.471 272 C N 1.554 120.977 119.300 0.205 0.000 2.973 272 C HA 0.343 4.796 4.460 -0.012 0.000 0.329 272 C C 1.202 176.258 174.990 0.111 0.000 1.327 272 C CA -0.577 58.530 59.018 0.148 0.000 1.632 272 C CB 1.893 29.699 27.740 0.109 0.000 2.098 272 C HN 0.953 nan 8.230 nan 0.000 0.469 273 N N 0.443 119.188 118.700 0.074 0.000 2.349 273 N HA 0.052 4.785 4.740 -0.012 0.000 0.180 273 N C 0.210 175.739 175.510 0.031 0.000 1.024 273 N CA 0.507 53.581 53.050 0.040 0.000 0.869 273 N CB -0.061 38.434 38.487 0.014 0.000 1.022 273 N HN 0.556 nan 8.380 nan 0.000 0.433 274 K N 1.448 121.858 120.400 0.017 0.000 2.401 274 K HA 0.086 4.399 4.320 -0.012 0.000 0.278 274 K C -0.625 175.973 176.600 -0.004 0.000 1.018 274 K CA 0.357 56.566 56.287 -0.130 0.000 0.981 274 K CB 0.557 32.831 32.500 -0.378 0.000 0.933 274 K HN -0.092 nan 8.250 nan 0.000 0.477 275 T N 4.296 118.759 114.554 -0.153 0.000 2.837 275 T HA 0.403 4.745 4.350 -0.012 0.000 0.285 275 T C -0.681 173.933 174.700 -0.142 0.000 0.984 275 T CA -0.327 61.784 62.100 0.019 0.000 1.049 275 T CB 0.265 69.124 68.868 -0.015 0.000 0.947 275 T HN 0.327 nan 8.240 nan 0.000 0.472 276 F N 2.729 122.634 119.950 -0.076 0.000 2.522 276 F HA 0.380 4.900 4.527 -0.012 0.000 0.324 276 F C -0.890 174.897 175.800 -0.022 0.000 1.077 276 F CA -2.241 55.725 58.000 -0.057 0.000 0.944 276 F CB 1.550 40.512 39.000 -0.064 0.000 1.175 276 F HN 0.410 nan 8.300 nan 0.000 0.468 277 P HA -0.034 nan 4.420 nan 0.000 0.219 277 P C 0.123 177.488 177.300 0.107 0.000 1.150 277 P CA 1.140 64.295 63.100 0.093 0.000 0.814 277 P CB 0.144 31.883 31.700 0.064 0.000 0.787 278 T N -5.506 109.133 114.554 0.142 0.000 2.883 278 T HA 0.360 4.703 4.350 -0.012 0.000 0.296 278 T C 0.823 175.581 174.700 0.097 0.000 1.117 278 T CA -0.413 61.755 62.100 0.113 0.000 1.006 278 T CB 1.327 70.263 68.868 0.115 0.000 1.191 278 T HN -0.256 nan 8.240 nan 0.000 0.508 279 T N 0.328 114.920 114.554 0.065 0.000 2.962 279 T HA -0.005 4.338 4.350 -0.012 0.000 0.270 279 T C 1.733 176.456 174.700 0.038 0.000 1.088 279 T CA 1.002 63.093 62.100 -0.016 0.000 1.127 279 T CB -0.219 68.637 68.868 -0.021 0.000 0.883 279 T HN 0.660 nan 8.240 nan 0.000 0.493 280 K N 1.161 121.687 120.400 0.210 0.000 2.057 280 K HA -0.063 4.250 4.320 -0.012 0.000 0.207 280 K C 2.542 179.284 176.600 0.236 0.000 1.049 280 K CA 1.257 57.750 56.287 0.343 0.000 0.931 280 K CB -0.290 32.367 32.500 0.263 0.000 0.714 280 K HN 0.316 nan 8.250 nan 0.000 0.440 281 A N 1.424 124.348 122.820 0.173 0.000 1.902 281 A HA -0.192 4.121 4.320 -0.012 0.000 0.217 281 A C 2.036 179.642 177.584 0.037 0.000 1.181 281 A CA 1.706 53.888 52.037 0.242 0.000 0.623 281 A CB -0.409 18.834 19.000 0.404 0.000 0.818 281 A HN 0.321 nan 8.150 nan 0.000 0.443 282 K N -0.302 119.841 120.400 -0.429 0.000 2.057 282 K HA -0.067 4.246 4.320 -0.012 0.000 0.206 282 K C 1.807 178.197 176.600 -0.350 0.000 1.050 282 K CA 1.468 57.139 56.287 -1.026 0.000 0.935 282 K CB -0.192 31.771 32.500 -0.895 0.000 0.715 282 K HN 0.264 nan 8.250 nan 0.000 0.439 283 V N 1.595 121.388 119.914 -0.202 0.000 2.307 283 V HA -0.234 3.879 4.120 -0.012 0.000 0.245 283 V C 2.305 178.486 176.094 0.145 0.000 1.045 283 V CA 1.443 63.679 62.300 -0.107 0.000 1.024 283 V CB -0.377 31.229 31.823 -0.362 0.000 0.651 283 V HN 0.294 nan 8.190 nan 0.000 0.449 284 L N -1.138 120.233 121.223 0.246 0.000 2.079 284 L HA -0.210 4.123 4.340 -0.012 0.000 0.210 284 L C 2.317 179.291 176.870 0.174 0.000 1.081 284 L CA 1.897 56.869 54.840 0.219 0.000 0.752 284 L CB -0.499 41.644 42.059 0.140 0.000 0.896 284 L HN 0.374 nan 8.230 nan 0.000 0.433 285 F N 0.072 120.060 119.950 0.063 0.000 2.084 285 F HA -0.198 4.322 4.527 -0.012 0.000 0.296 285 F C 2.110 177.963 175.800 0.089 0.000 1.111 285 F CA 1.550 59.617 58.000 0.112 0.000 1.224 285 F CB -0.127 38.994 39.000 0.202 0.000 0.991 285 F HN -0.148 nan 8.300 nan 0.000 0.471 286 L N 0.077 121.449 121.223 0.248 0.000 2.141 286 L HA -0.181 4.152 4.340 -0.012 0.000 0.209 286 L C 2.613 179.521 176.870 0.064 0.000 1.094 286 L CA 1.308 56.246 54.840 0.163 0.000 0.763 286 L CB -0.795 41.353 42.059 0.147 0.000 0.908 286 L HN 0.301 nan 8.230 nan 0.000 0.437 287 Q N -0.006 119.840 119.800 0.076 0.000 1.993 287 Q HA -0.269 4.064 4.340 -0.012 0.000 0.202 287 Q C 2.255 178.282 176.000 0.046 0.000 0.984 287 Q CA 1.839 57.693 55.803 0.085 0.000 0.837 287 Q CB -0.231 28.554 28.738 0.077 0.000 0.902 287 Q HN 0.439 nan 8.270 nan 0.000 0.423 288 Q N 0.413 120.190 119.800 -0.038 0.000 2.077 288 Q HA -0.197 4.136 4.340 -0.012 0.000 0.206 288 Q C 2.079 178.073 176.000 -0.010 0.000 0.989 288 Q CA 2.294 58.067 55.803 -0.051 0.000 0.853 288 Q CB -0.639 28.043 28.738 -0.095 0.000 0.907 288 Q HN 0.341 nan 8.270 nan 0.000 0.418 289 S N -0.125 115.516 115.700 -0.098 0.000 2.359 289 S HA -0.136 4.327 4.470 -0.012 0.000 0.224 289 S C 2.150 176.784 174.600 0.055 0.000 1.035 289 S CA 1.520 59.693 58.200 -0.045 0.000 1.018 289 S CB -0.325 62.821 63.200 -0.090 0.000 0.876 289 S HN 0.487 nan 8.310 nan 0.000 0.448 290 I N -0.187 120.355 120.570 -0.047 0.000 2.353 290 I HA -0.078 4.085 4.170 -0.012 0.000 0.248 290 I C 2.018 178.162 176.117 0.044 0.000 1.119 290 I CA 1.130 62.296 61.300 -0.223 0.000 1.417 290 I CB -0.370 37.468 38.000 -0.270 0.000 1.078 290 I HN 0.304 nan 8.210 nan 0.000 0.421 291 F N 0.832 120.739 119.950 -0.072 0.000 2.134 291 F HA -0.230 4.290 4.527 -0.011 0.000 0.299 291 F C 2.823 178.614 175.800 -0.015 0.000 1.097 291 F CA 1.306 59.286 58.000 -0.033 0.000 1.264 291 F CB -0.212 38.784 39.000 -0.007 0.000 1.001 291 F HN -0.078 nan 8.300 nan 0.000 0.479 292 R N 0.145 120.750 120.500 0.175 0.000 2.081 292 R HA -0.242 4.091 4.340 -0.012 0.000 0.235 292 R C 2.174 178.501 176.300 0.045 0.000 1.131 292 R CA 1.802 57.956 56.100 0.091 0.000 0.960 292 R CB -0.894 29.451 30.300 0.075 0.000 0.856 292 R HN 0.304 nan 8.270 nan 0.000 0.436 293 F N 0.671 120.599 119.950 -0.036 0.000 2.126 293 F HA -0.103 4.417 4.527 -0.012 0.000 0.299 293 F C 1.448 177.165 175.800 -0.138 0.000 1.096 293 F CA 1.521 59.493 58.000 -0.047 0.000 1.255 293 F CB 0.017 39.013 39.000 -0.008 0.000 0.997 293 F HN 0.026 nan 8.300 nan 0.000 0.479 294 L N 0.027 121.171 121.223 -0.132 0.000 2.558 294 L HA -0.010 4.322 4.340 -0.012 0.000 0.225 294 L C 0.944 177.552 176.870 -0.437 0.000 1.128 294 L CA 0.842 55.483 54.840 -0.332 0.000 0.868 294 L CB -0.738 41.201 42.059 -0.200 0.000 1.006 294 L HN 0.399 nan 8.230 nan 0.000 0.454 295 N N 0.654 119.221 118.700 -0.221 0.000 2.815 295 N HA -0.181 4.552 4.740 -0.012 0.000 0.249 295 N C -0.245 175.322 175.510 0.095 0.000 1.114 295 N CA -0.207 52.791 53.050 -0.088 0.000 0.717 295 N CB -0.645 37.730 38.487 -0.187 0.000 1.074 295 N HN 0.258 nan 8.380 nan 0.000 0.555 296 I N 1.347 121.948 120.570 0.051 0.000 2.315 296 I HA 0.346 4.509 4.170 -0.012 0.000 0.291 296 I C -1.563 174.661 176.117 0.177 0.000 1.006 296 I CA -1.742 59.594 61.300 0.061 0.000 1.265 296 I CB 1.030 38.843 38.000 -0.312 0.000 1.387 296 I HN 0.002 nan 8.210 nan 0.000 0.475 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.191 63.100 0.151 0.000 0.800 297 P CB 0.000 31.762 31.700 0.103 0.000 0.726