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 2vp3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVSLDKPF MYFEEIDNEL DYEPESANEV AKKLPYQGQL KLLLGELFFL DATA SEQUENCE SKLQRHGILD GATVVYIGSA PGTHIRYLRD HFYNLGVIIK WMLIDGRHHD DATA SEQUENCE PILNGLRDVT LVTRFVDEEY LRSIKKQLHP SKIILISDVR SXXXXXXPST DATA SEQUENCE ADLLSNYALQ NVMISILNPV ASSLKWRCPF PDQWIKDFYI PHGNKMLQPF DATA SEQUENCE APSYSAEMRL LSIYTGENMR LTRVTKSDAV NYEKKMYYLN KIVRNKVVVN DATA SEQUENCE FDYPNQEYDY FHMYFMLRTV YCNKTFPTTK AKVLFLQQSI FRFLNIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 D N 3.212 123.610 120.400 -0.003 0.000 2.631 2 D HA 0.376 5.012 4.640 -0.007 0.000 0.227 2 D C -0.248 176.041 176.300 -0.018 0.000 1.146 2 D CA 0.075 54.068 54.000 -0.012 0.000 1.009 2 D CB 0.104 40.894 40.800 -0.016 0.000 1.057 2 D HN 0.415 nan 8.370 nan 0.000 0.509 3 V N 0.195 120.098 119.914 -0.019 0.000 2.785 3 V HA 0.748 4.864 4.120 -0.007 0.000 0.300 3 V C 0.112 176.182 176.094 -0.040 0.000 1.062 3 V CA -0.447 61.837 62.300 -0.026 0.000 1.029 3 V CB 1.698 33.510 31.823 -0.020 0.000 1.024 3 V HN 0.051 nan 8.190 nan 0.000 0.477 4 V N 2.405 122.285 119.914 -0.058 0.000 3.264 4 V HA 0.623 4.739 4.120 -0.007 0.000 0.294 4 V C -0.528 175.502 176.094 -0.107 0.000 1.429 4 V CA -0.130 62.125 62.300 -0.075 0.000 1.053 4 V CB 2.780 34.551 31.823 -0.086 0.000 1.128 4 V HN 1.202 nan 8.190 nan 0.000 0.452 5 S N 3.399 119.036 115.700 -0.104 0.000 2.478 5 S HA 0.862 5.328 4.470 -0.007 0.000 0.312 5 S C -1.057 173.456 174.600 -0.146 0.000 1.094 5 S CA -0.350 57.777 58.200 -0.122 0.000 1.081 5 S CB 1.317 64.477 63.200 -0.066 0.000 1.007 5 S HN 0.533 nan 8.310 nan 0.000 0.475 6 L N 2.513 123.600 121.223 -0.228 0.000 2.388 6 L HA 0.495 4.831 4.340 -0.007 0.000 0.264 6 L C 0.398 177.238 176.870 -0.050 0.000 0.998 6 L CA -0.402 54.327 54.840 -0.185 0.000 0.817 6 L CB 2.016 43.899 42.059 -0.294 0.000 1.338 6 L HN 0.463 nan 8.230 nan 0.000 0.414 7 D N 0.447 120.863 120.400 0.026 0.000 2.113 7 D HA 0.013 4.649 4.640 -0.007 0.000 0.206 7 D C -0.073 176.340 176.300 0.189 0.000 0.979 7 D CA 1.476 55.538 54.000 0.103 0.000 0.862 7 D CB 0.321 41.148 40.800 0.045 0.000 1.013 7 D HN 0.422 nan 8.370 nan 0.000 0.455 8 K N -0.388 119.986 120.400 -0.043 0.000 2.395 8 K HA 0.595 4.911 4.320 -0.007 0.000 0.245 8 K C -2.695 173.587 176.600 -0.529 0.000 1.017 8 K CA -1.917 54.041 56.287 -0.548 0.000 0.852 8 K CB 0.543 32.743 32.500 -0.500 0.000 1.311 8 K HN -0.117 nan 8.250 nan 0.000 0.452 9 P HA 0.385 nan 4.420 nan 0.000 0.286 9 P C -0.950 176.015 177.300 -0.559 0.000 1.292 9 P CA -0.654 62.045 63.100 -0.668 0.000 0.842 9 P CB 0.492 31.572 31.700 -1.033 0.000 1.207 10 F N 0.757 120.563 119.950 -0.240 0.000 2.471 10 F HA 0.155 4.678 4.527 -0.006 0.000 0.365 10 F C 1.928 177.492 175.800 -0.394 0.000 1.095 10 F CA 0.068 57.938 58.000 -0.217 0.000 1.174 10 F CB -0.006 38.917 39.000 -0.128 0.000 1.105 10 F HN 0.043 nan 8.300 nan 0.000 0.535 11 M N 2.493 122.036 119.600 -0.095 0.000 2.466 11 M HA 0.078 4.554 4.480 -0.007 0.000 0.265 11 M C -0.344 175.687 176.300 -0.448 0.000 1.122 11 M CA 0.892 56.027 55.300 -0.274 0.000 1.157 11 M CB -0.270 32.220 32.600 -0.184 0.000 1.352 11 M HN 0.389 nan 8.290 nan 0.000 0.464 12 Y N -2.071 118.309 120.300 0.135 0.000 2.570 12 Y HA 0.222 4.768 4.550 -0.007 0.000 0.345 12 Y C 0.877 176.868 175.900 0.152 0.000 1.014 12 Y CA -1.145 57.057 58.100 0.172 0.000 1.063 12 Y CB 0.788 39.347 38.460 0.165 0.000 1.272 12 Y HN -0.071 nan 8.280 nan 0.000 0.477 13 F N 1.584 121.678 119.950 0.239 0.000 2.087 13 F HA -0.262 4.263 4.527 -0.004 0.000 0.299 13 F C 1.723 177.560 175.800 0.063 0.000 1.100 13 F CA 2.233 60.319 58.000 0.143 0.000 1.226 13 F CB -0.011 39.123 39.000 0.223 0.000 0.983 13 F HN 0.638 nan 8.300 nan 0.000 0.479 14 E N 0.258 120.455 120.200 -0.006 0.000 2.265 14 E HA -0.185 4.161 4.350 -0.007 0.000 0.196 14 E C 1.942 178.456 176.600 -0.144 0.000 0.996 14 E CA 1.404 57.732 56.400 -0.120 0.000 0.832 14 E CB -0.386 29.340 29.700 0.044 0.000 0.756 14 E HN 0.603 nan 8.360 nan 0.000 0.491 15 E N 0.059 120.226 120.200 -0.055 0.000 2.285 15 E HA -0.003 4.343 4.350 -0.007 0.000 0.194 15 E C 0.112 176.598 176.600 -0.191 0.000 0.997 15 E CA -0.046 56.371 56.400 0.028 0.000 0.845 15 E CB 0.033 29.887 29.700 0.256 0.000 0.782 15 E HN 0.290 nan 8.360 nan 0.000 0.491 16 I N 3.474 123.689 120.570 -0.592 0.000 2.752 16 I HA -0.107 4.059 4.170 -0.007 0.000 0.286 16 I C 0.445 176.266 176.117 -0.494 0.000 1.180 16 I CA 0.121 60.845 61.300 -0.961 0.000 1.404 16 I CB 0.163 37.675 38.000 -0.813 0.000 1.389 16 I HN 0.075 nan 8.210 nan 0.000 0.549 17 D N 4.327 124.541 120.400 -0.311 0.000 2.427 17 D HA 0.121 4.757 4.640 -0.007 0.000 0.224 17 D C 0.047 176.196 176.300 -0.251 0.000 1.157 17 D CA -0.118 53.794 54.000 -0.147 0.000 0.828 17 D CB 0.087 40.908 40.800 0.035 0.000 0.974 17 D HN 0.410 nan 8.370 nan 0.000 0.498 18 N N 0.177 118.612 118.700 -0.442 0.000 3.116 18 N HA 0.226 4.962 4.740 -0.007 0.000 0.244 18 N C -1.773 173.327 175.510 -0.684 0.000 1.485 18 N CA -0.418 52.177 53.050 -0.759 0.000 0.884 18 N CB 1.982 39.651 38.487 -1.364 0.000 1.415 18 N HN 0.229 nan 8.380 nan 0.000 0.524 19 E N 0.431 120.324 120.200 -0.511 0.000 2.433 19 E HA 0.590 4.936 4.350 -0.007 0.000 0.278 19 E C -1.387 175.219 176.600 0.010 0.000 0.976 19 E CA -0.794 55.538 56.400 -0.114 0.000 0.793 19 E CB 2.229 31.907 29.700 -0.035 0.000 1.311 19 E HN 0.361 nan 8.360 nan 0.000 0.460 20 L N 0.899 122.248 121.223 0.210 0.000 2.434 20 L HA 0.356 4.692 4.340 -0.007 0.000 0.260 20 L C -1.338 175.710 176.870 0.297 0.000 0.983 20 L CA -1.139 53.869 54.840 0.281 0.000 0.820 20 L CB 2.408 44.733 42.059 0.442 0.000 1.361 20 L HN 0.629 nan 8.230 nan 0.000 0.410 21 D N 1.926 122.431 120.400 0.176 0.000 2.371 21 D HA 0.045 4.681 4.640 -0.007 0.000 0.256 21 D C -0.448 175.796 176.300 -0.094 0.000 1.193 21 D CA 0.249 54.288 54.000 0.064 0.000 0.881 21 D CB 0.671 41.478 40.800 0.011 0.000 1.143 21 D HN 0.203 nan 8.370 nan 0.000 0.473 22 Y N 2.188 122.285 120.300 -0.338 0.000 2.632 22 Y HA -0.025 4.522 4.550 -0.005 0.000 0.329 22 Y C 0.151 175.618 175.900 -0.723 0.000 1.174 22 Y CA 0.255 57.832 58.100 -0.871 0.000 1.469 22 Y CB 0.393 38.563 38.460 -0.483 0.000 1.242 22 Y HN 0.256 nan 8.280 nan 0.000 0.540 23 E N 9.103 128.248 120.200 -1.758 0.000 2.092 23 E HA 0.161 4.507 4.350 -0.007 0.000 0.271 23 E C -1.864 173.970 176.600 -1.278 0.000 0.919 23 E CA -1.991 53.785 56.400 -1.039 0.000 0.760 23 E CB 1.033 30.412 29.700 -0.535 0.000 1.106 23 E HN 0.539 nan 8.360 nan 0.000 0.408 24 P HA -0.198 nan 4.420 nan 0.000 0.222 24 P C 0.324 177.422 177.300 -0.337 0.000 1.142 24 P CA 1.073 63.875 63.100 -0.498 0.000 0.788 24 P CB 0.424 32.015 31.700 -0.183 0.000 0.767 25 E N 0.261 120.260 120.200 -0.335 0.000 2.409 25 E HA -0.095 4.251 4.350 -0.007 0.000 0.198 25 E C 2.157 178.610 176.600 -0.246 0.000 1.024 25 E CA 1.176 57.443 56.400 -0.221 0.000 0.861 25 E CB -0.865 28.731 29.700 -0.174 0.000 0.788 25 E HN 0.428 nan 8.360 nan 0.000 0.521 26 S N 0.119 115.579 115.700 -0.400 0.000 2.447 26 S HA -0.014 4.452 4.470 -0.007 0.000 0.233 26 S C 2.129 176.521 174.600 -0.347 0.000 1.006 26 S CA 0.604 58.454 58.200 -0.584 0.000 0.957 26 S CB -0.147 62.465 63.200 -0.980 0.000 0.773 26 S HN 0.270 nan 8.310 nan 0.000 0.507 27 A N 2.101 124.823 122.820 -0.163 0.000 2.125 27 A HA 0.016 4.332 4.320 -0.007 0.000 0.219 27 A C 1.810 179.397 177.584 0.006 0.000 1.156 27 A CA 1.418 53.447 52.037 -0.015 0.000 0.671 27 A CB -0.655 18.349 19.000 0.006 0.000 0.794 27 A HN 0.552 nan 8.150 nan 0.000 0.459 28 N N 0.027 118.710 118.700 -0.028 0.000 2.280 28 N HA 0.100 4.836 4.740 -0.007 0.000 0.192 28 N C -0.102 175.423 175.510 0.026 0.000 1.109 28 N CA 0.145 53.194 53.050 -0.002 0.000 0.855 28 N CB 0.226 38.700 38.487 -0.021 0.000 0.974 28 N HN 0.593 nan 8.380 nan 0.000 0.482 29 E N -0.104 120.127 120.200 0.051 0.000 2.319 29 E HA 0.189 4.535 4.350 -0.007 0.000 0.268 29 E C -0.240 176.453 176.600 0.154 0.000 1.050 29 E CA -0.653 55.818 56.400 0.118 0.000 0.878 29 E CB 1.851 31.672 29.700 0.201 0.000 1.066 29 E HN -0.180 nan 8.360 nan 0.000 0.406 30 V N 2.949 122.937 119.914 0.123 0.000 2.486 30 V HA -0.136 3.980 4.120 -0.007 0.000 0.290 30 V C 1.119 177.277 176.094 0.107 0.000 0.991 30 V CA 0.990 63.348 62.300 0.097 0.000 1.142 30 V CB 0.069 31.936 31.823 0.073 0.000 0.926 30 V HN 0.860 nan 8.190 nan 0.000 0.472 31 A N 5.590 128.468 122.820 0.097 0.000 2.016 31 A HA 0.049 4.365 4.320 -0.007 0.000 0.217 31 A C 0.923 178.540 177.584 0.055 0.000 1.162 31 A CA 0.986 53.076 52.037 0.088 0.000 0.662 31 A CB -0.009 19.045 19.000 0.091 0.000 0.812 31 A HN 0.883 nan 8.150 nan 0.000 0.450 32 K N -1.343 119.088 120.400 0.052 0.000 2.523 32 K HA 0.528 4.845 4.320 -0.007 0.000 0.257 32 K C -0.798 175.834 176.600 0.053 0.000 0.932 32 K CA -0.718 55.599 56.287 0.051 0.000 0.812 32 K CB 1.576 34.099 32.500 0.039 0.000 1.326 32 K HN -0.040 nan 8.250 nan 0.000 0.433 33 K N 1.594 122.041 120.400 0.078 0.000 2.380 33 K HA 0.319 4.635 4.320 -0.007 0.000 0.198 33 K C -0.068 176.589 176.600 0.095 0.000 1.070 33 K CA -0.085 56.257 56.287 0.091 0.000 1.040 33 K CB 0.467 33.041 32.500 0.122 0.000 0.903 33 K HN 0.475 nan 8.250 nan 0.000 0.549 34 L N 2.652 123.924 121.223 0.083 0.000 2.354 34 L HA 0.547 4.883 4.340 -0.007 0.000 0.269 34 L C -2.510 174.335 176.870 -0.041 0.000 1.005 34 L CA -2.783 52.084 54.840 0.045 0.000 0.819 34 L CB 2.356 44.439 42.059 0.040 0.000 1.311 34 L HN -0.059 nan 8.230 nan 0.000 0.423 35 P HA 0.084 nan 4.420 nan 0.000 0.275 35 P C -0.891 176.297 177.300 -0.186 0.000 1.228 35 P CA 0.085 63.011 63.100 -0.291 0.000 0.786 35 P CB 0.345 31.815 31.700 -0.384 0.000 0.927 36 Y N -1.374 118.884 120.300 -0.071 0.000 3.978 36 Y HA -0.265 4.281 4.550 -0.007 0.000 0.219 36 Y C 1.971 177.801 175.900 -0.116 0.000 1.153 36 Y CA 1.060 59.111 58.100 -0.081 0.000 1.718 36 Y CB -3.017 35.386 38.460 -0.096 0.000 1.541 36 Y HN 0.428 nan 8.280 nan 0.000 0.640 37 Q N 0.670 120.468 119.800 -0.004 0.000 2.181 37 Q HA -0.148 4.188 4.340 -0.007 0.000 0.205 37 Q C 2.428 178.424 176.000 -0.006 0.000 0.980 37 Q CA 1.656 57.441 55.803 -0.031 0.000 0.862 37 Q CB -0.393 28.362 28.738 0.028 0.000 0.905 37 Q HN 0.749 nan 8.270 nan 0.000 0.429 38 G N -0.009 108.806 108.800 0.025 0.000 2.422 38 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.218 38 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.218 38 G C 1.330 176.229 174.900 -0.001 0.000 1.140 38 G CA 0.332 45.449 45.100 0.028 0.000 0.775 38 G HN 0.262 nan 8.290 nan 0.000 0.545 39 Q N -0.430 119.382 119.800 0.020 0.000 2.187 39 Q HA 0.058 4.394 4.340 -0.007 0.000 0.199 39 Q C 2.539 178.462 176.000 -0.129 0.000 0.957 39 Q CA 0.506 56.309 55.803 -0.001 0.000 0.857 39 Q CB -0.403 28.409 28.738 0.124 0.000 0.929 39 Q HN 0.481 nan 8.270 nan 0.000 0.453 40 L N 1.593 122.730 121.223 -0.142 0.000 2.017 40 L HA -0.150 4.186 4.340 -0.007 0.000 0.208 40 L C 2.323 179.091 176.870 -0.169 0.000 1.073 40 L CA 1.911 56.608 54.840 -0.238 0.000 0.745 40 L CB -0.576 41.229 42.059 -0.424 0.000 0.894 40 L HN 0.052 nan 8.230 nan 0.000 0.432 41 K N -0.471 119.876 120.400 -0.089 0.000 2.020 41 K HA -0.217 4.099 4.320 -0.007 0.000 0.212 41 K C 2.122 178.678 176.600 -0.073 0.000 1.050 41 K CA 2.305 58.580 56.287 -0.020 0.000 0.929 41 K CB -0.372 32.139 32.500 0.019 0.000 0.714 41 K HN 0.434 nan 8.250 nan 0.000 0.443 42 L N 0.801 121.926 121.223 -0.163 0.000 2.046 42 L HA -0.201 4.135 4.340 -0.007 0.000 0.208 42 L C 2.593 179.308 176.870 -0.258 0.000 1.077 42 L CA 0.463 55.154 54.840 -0.247 0.000 0.747 42 L CB -0.468 41.289 42.059 -0.504 0.000 0.896 42 L HN 0.262 nan 8.230 nan 0.000 0.432 43 L N -0.004 121.018 121.223 -0.336 0.000 2.017 43 L HA -0.210 4.126 4.340 -0.007 0.000 0.208 43 L C 2.333 179.218 176.870 0.025 0.000 1.073 43 L CA 1.801 56.608 54.840 -0.055 0.000 0.745 43 L CB -0.490 41.519 42.059 -0.082 0.000 0.894 43 L HN 0.095 nan 8.230 nan 0.000 0.432 44 L N -0.917 120.289 121.223 -0.028 0.000 2.046 44 L HA -0.112 4.224 4.340 -0.007 0.000 0.208 44 L C 2.537 179.465 176.870 0.097 0.000 1.077 44 L CA 1.271 56.118 54.840 0.011 0.000 0.747 44 L CB -1.461 40.574 42.059 -0.039 0.000 0.896 44 L HN 0.452 nan 8.230 nan 0.000 0.432 45 G N -0.122 108.728 108.800 0.082 0.000 2.421 45 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.216 45 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.216 45 G C 1.418 176.504 174.900 0.310 0.000 1.171 45 G CA 0.667 45.866 45.100 0.164 0.000 0.775 45 G HN 0.441 nan 8.290 nan 0.000 0.543 46 E N -0.119 120.259 120.200 0.297 0.000 2.208 46 E HA 0.090 4.436 4.350 -0.007 0.000 0.193 46 E C 2.442 179.320 176.600 0.464 0.000 0.988 46 E CA 0.039 56.695 56.400 0.427 0.000 0.828 46 E CB -0.082 29.901 29.700 0.472 0.000 0.763 46 E HN 0.343 nan 8.360 nan 0.000 0.478 47 L N 0.117 121.570 121.223 0.383 0.000 2.056 47 L HA -0.134 4.202 4.340 -0.007 0.000 0.207 47 L C 2.266 179.357 176.870 0.367 0.000 1.078 47 L CA 0.742 55.798 54.840 0.360 0.000 0.749 47 L CB -0.158 42.008 42.059 0.179 0.000 0.901 47 L HN 0.151 nan 8.230 nan 0.000 0.433 48 F N 0.129 120.195 119.950 0.194 0.000 2.075 48 F HA -0.334 4.189 4.527 -0.007 0.000 0.297 48 F C 2.312 178.260 175.800 0.248 0.000 1.113 48 F CA 1.744 59.850 58.000 0.177 0.000 1.218 48 F CB -0.635 38.442 39.000 0.127 0.000 0.984 48 F HN 0.060 nan 8.300 nan 0.000 0.472 49 F N 0.526 120.550 119.950 0.122 0.000 2.069 49 F HA -0.213 4.311 4.527 -0.006 0.000 0.298 49 F C 1.922 177.708 175.800 -0.023 0.000 1.113 49 F CA 1.564 59.565 58.000 0.001 0.000 1.214 49 F CB -0.956 38.102 39.000 0.095 0.000 0.978 49 F HN -0.041 nan 8.300 nan 0.000 0.474 50 L N 0.139 121.291 121.223 -0.119 0.000 2.083 50 L HA -0.162 4.174 4.340 -0.007 0.000 0.209 50 L C 2.594 179.392 176.870 -0.120 0.000 1.083 50 L CA 1.729 56.379 54.840 -0.316 0.000 0.752 50 L CB -1.775 40.200 42.059 -0.139 0.000 0.899 50 L HN 0.166 nan 8.230 nan 0.000 0.433 51 S N -0.831 114.994 115.700 0.208 0.000 2.402 51 S HA -0.200 4.266 4.470 -0.007 0.000 0.229 51 S C 1.949 176.668 174.600 0.197 0.000 1.021 51 S CA 1.093 59.525 58.200 0.386 0.000 0.974 51 S CB -0.066 63.360 63.200 0.375 0.000 0.800 51 S HN 0.412 nan 8.310 nan 0.000 0.484 52 K N 1.416 121.764 120.400 -0.087 0.000 2.026 52 K HA -0.019 4.297 4.320 -0.007 0.000 0.208 52 K C 1.942 178.366 176.600 -0.295 0.000 1.048 52 K CA 1.073 57.238 56.287 -0.203 0.000 0.929 52 K CB -0.271 32.011 32.500 -0.362 0.000 0.713 52 K HN 0.283 nan 8.250 nan 0.000 0.439 53 L N 0.874 121.854 121.223 -0.405 0.000 2.083 53 L HA -0.209 4.127 4.340 -0.007 0.000 0.209 53 L C 2.893 179.642 176.870 -0.202 0.000 1.083 53 L CA 1.439 56.050 54.840 -0.381 0.000 0.752 53 L CB -0.575 41.178 42.059 -0.510 0.000 0.899 53 L HN 0.467 nan 8.230 nan 0.000 0.433 54 Q N 0.576 120.278 119.800 -0.163 0.000 2.050 54 Q HA -0.257 4.079 4.340 -0.007 0.000 0.202 54 Q C 2.378 178.311 176.000 -0.112 0.000 0.980 54 Q CA 1.587 57.307 55.803 -0.137 0.000 0.840 54 Q CB 0.018 28.704 28.738 -0.086 0.000 0.898 54 Q HN 0.327 nan 8.270 nan 0.000 0.424 55 R N -0.699 119.796 120.500 -0.008 0.000 2.105 55 R HA -0.155 4.181 4.340 -0.007 0.000 0.239 55 R C 1.512 177.907 176.300 0.158 0.000 1.135 55 R CA 1.787 57.950 56.100 0.106 0.000 0.967 55 R CB -0.136 30.349 30.300 0.308 0.000 0.861 55 R HN 0.505 nan 8.270 nan 0.000 0.442 56 H N -1.617 117.415 119.070 -0.063 0.000 2.539 56 H HA 0.127 4.679 4.556 -0.006 0.000 0.267 56 H C 0.704 175.988 175.328 -0.072 0.000 0.982 56 H CA 0.083 56.096 56.048 -0.058 0.000 1.146 56 H CB 0.616 30.343 29.762 -0.058 0.000 1.382 56 H HN 0.559 nan 8.280 nan 0.000 0.577 57 G N 2.338 111.150 108.800 0.020 0.000 2.221 57 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.265 57 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.265 57 G C 0.810 175.682 174.900 -0.047 0.000 1.041 57 G CA 0.725 45.803 45.100 -0.036 0.000 0.807 57 G HN 0.665 nan 8.290 nan 0.000 0.502 58 I N -3.492 117.039 120.570 -0.065 0.000 4.154 58 I HA 0.487 4.654 4.170 -0.007 0.000 0.334 58 I C 1.806 177.836 176.117 -0.145 0.000 1.371 58 I CA -0.315 60.934 61.300 -0.085 0.000 1.110 58 I CB -0.041 37.925 38.000 -0.058 0.000 1.085 58 I HN 0.117 nan 8.210 nan 0.000 0.398 59 L N 1.370 122.480 121.223 -0.188 0.000 2.084 59 L HA 0.256 4.592 4.340 -0.007 0.000 0.202 59 L C 1.000 177.741 176.870 -0.214 0.000 1.074 59 L CA 1.498 56.181 54.840 -0.261 0.000 0.757 59 L CB -0.377 41.475 42.059 -0.345 0.000 0.918 59 L HN 0.202 nan 8.230 nan 0.000 0.444 60 D N -0.010 120.295 120.400 -0.158 0.000 2.451 60 D HA 0.214 4.850 4.640 -0.007 0.000 0.254 60 D C 0.979 177.215 176.300 -0.107 0.000 1.204 60 D CA 1.285 55.214 54.000 -0.119 0.000 0.896 60 D CB 0.415 41.162 40.800 -0.089 0.000 1.136 60 D HN 0.612 nan 8.370 nan 0.000 0.499 61 G N 2.416 111.153 108.800 -0.105 0.000 2.176 61 G HA2 -0.152 3.804 3.960 -0.007 0.000 0.232 61 G HA3 -0.152 3.804 3.960 -0.007 0.000 0.232 61 G C 0.356 175.193 174.900 -0.105 0.000 0.986 61 G CA 0.252 45.299 45.100 -0.090 0.000 0.643 61 G HN 0.843 nan 8.290 nan 0.000 0.522 62 A N -0.243 122.491 122.820 -0.143 0.000 2.271 62 A HA 0.816 5.132 4.320 -0.007 0.000 0.288 62 A C 0.389 177.863 177.584 -0.183 0.000 1.094 62 A CA 0.686 52.630 52.037 -0.155 0.000 0.828 62 A CB 0.803 19.692 19.000 -0.185 0.000 1.091 62 A HN 0.698 nan 8.150 nan 0.000 0.493 63 T N 1.172 115.634 114.554 -0.154 0.000 2.770 63 T HA 0.445 4.791 4.350 -0.007 0.000 0.283 63 T C -0.487 174.107 174.700 -0.176 0.000 0.988 63 T CA -0.229 61.780 62.100 -0.152 0.000 0.957 63 T CB 0.935 69.758 68.868 -0.074 0.000 0.930 63 T HN 0.381 nan 8.240 nan 0.000 0.443 64 V N 4.804 124.543 119.914 -0.291 0.000 2.368 64 V HA 0.224 4.340 4.120 -0.007 0.000 0.266 64 V C 0.200 176.302 176.094 0.013 0.000 1.045 64 V CA -0.555 61.608 62.300 -0.228 0.000 0.899 64 V CB 1.082 32.557 31.823 -0.580 0.000 1.006 64 V HN 0.670 nan 8.190 nan 0.000 0.470 65 V N 6.635 126.591 119.914 0.070 0.000 2.348 65 V HA 0.268 4.385 4.120 -0.007 0.000 0.270 65 V C -0.597 175.637 176.094 0.233 0.000 1.037 65 V CA -0.559 61.828 62.300 0.146 0.000 0.872 65 V CB 0.821 32.701 31.823 0.094 0.000 1.002 65 V HN 0.721 nan 8.190 nan 0.000 0.464 66 Y N 6.396 126.807 120.300 0.186 0.000 2.369 66 Y HA 0.608 5.153 4.550 -0.008 0.000 0.337 66 Y C -0.108 175.910 175.900 0.197 0.000 0.961 66 Y CA -1.404 56.826 58.100 0.217 0.000 1.186 66 Y CB 1.118 39.749 38.460 0.284 0.000 1.139 66 Y HN 0.525 nan 8.280 nan 0.000 0.494 67 I N 4.893 125.735 120.570 0.452 0.000 2.354 67 I HA 0.439 4.605 4.170 -0.007 0.000 0.292 67 I C 0.763 177.122 176.117 0.403 0.000 0.989 67 I CA -0.467 61.046 61.300 0.356 0.000 1.188 67 I CB 1.550 39.691 38.000 0.235 0.000 1.342 67 I HN 0.873 nan 8.210 nan 0.000 0.457 68 G N 3.783 112.786 108.800 0.338 0.000 2.203 68 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.231 68 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.231 68 G C 0.681 175.779 174.900 0.331 0.000 1.058 68 G CA 0.363 45.640 45.100 0.296 0.000 0.781 68 G HN 0.751 nan 8.290 nan 0.000 0.496 69 S N -1.401 114.428 115.700 0.214 0.000 2.470 69 S HA 0.569 5.035 4.470 -0.007 0.000 0.225 69 S C 1.521 176.064 174.600 -0.096 0.000 1.006 69 S CA 1.231 59.337 58.200 -0.156 0.000 0.934 69 S CB 0.375 63.417 63.200 -0.263 0.000 0.778 69 S HN 1.950 nan 8.310 nan 0.000 0.517 70 A N 3.319 126.044 122.820 -0.158 0.000 2.388 70 A HA 0.528 4.844 4.320 -0.007 0.000 0.257 70 A C -0.469 177.073 177.584 -0.071 0.000 1.095 70 A CA -1.423 50.450 52.037 -0.274 0.000 0.791 70 A CB 0.211 18.888 19.000 -0.538 0.000 1.029 70 A HN 0.321 nan 8.150 nan 0.000 0.489 71 P HA -0.015 nan 4.420 nan 0.000 0.219 71 P C 0.997 178.303 177.300 0.010 0.000 1.150 71 P CA 1.411 64.492 63.100 -0.031 0.000 0.814 71 P CB 0.042 31.752 31.700 0.018 0.000 0.787 72 G N -0.617 108.181 108.800 -0.003 0.000 2.143 72 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.248 72 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.248 72 G C 0.961 175.766 174.900 -0.159 0.000 0.991 72 G CA 0.727 45.752 45.100 -0.124 0.000 0.689 72 G HN 0.290 nan 8.290 nan 0.000 0.522 73 T N 0.715 115.259 114.554 -0.017 0.000 2.624 73 T HA -0.248 4.098 4.350 -0.007 0.000 0.268 73 T C 2.112 176.886 174.700 0.123 0.000 1.041 73 T CA 2.068 64.196 62.100 0.048 0.000 1.159 73 T CB -0.465 68.435 68.868 0.053 0.000 0.863 73 T HN 0.915 nan 8.240 nan 0.000 0.434 74 H N 1.085 120.236 119.070 0.135 0.000 2.489 74 H HA 0.050 4.602 4.556 -0.007 0.000 0.293 74 H C 2.103 177.441 175.328 0.017 0.000 1.066 74 H CA 1.040 57.153 56.048 0.110 0.000 1.305 74 H CB -0.713 29.083 29.762 0.057 0.000 1.386 74 H HN 0.396 nan 8.280 nan 0.000 0.551 75 I N 0.794 120.884 120.570 -0.800 0.000 2.394 75 I HA -0.206 3.960 4.170 -0.007 0.000 0.251 75 I C 2.874 178.722 176.117 -0.449 0.000 1.136 75 I CA 1.041 61.977 61.300 -0.606 0.000 1.425 75 I CB -0.290 37.341 38.000 -0.615 0.000 1.079 75 I HN 0.142 nan 8.210 nan 0.000 0.425 76 R N 0.929 121.257 120.500 -0.287 0.000 2.081 76 R HA -0.252 4.084 4.340 -0.007 0.000 0.235 76 R C 2.314 178.415 176.300 -0.331 0.000 1.131 76 R CA 1.802 57.771 56.100 -0.218 0.000 0.960 76 R CB -1.064 29.282 30.300 0.077 0.000 0.856 76 R HN 0.372 nan 8.270 nan 0.000 0.436 77 Y N 0.398 120.279 120.300 -0.699 0.000 2.128 77 Y HA -0.166 4.380 4.550 -0.007 0.000 0.284 77 Y C 1.791 177.492 175.900 -0.331 0.000 1.154 77 Y CA 1.984 59.577 58.100 -0.846 0.000 1.149 77 Y CB -0.235 37.544 38.460 -1.135 0.000 0.976 77 Y HN 0.055 nan 8.280 nan 0.000 0.505 78 L N -0.089 121.144 121.223 0.015 0.000 2.012 78 L HA -0.263 4.073 4.340 -0.007 0.000 0.210 78 L C 2.823 179.812 176.870 0.198 0.000 1.073 78 L CA 1.684 56.647 54.840 0.204 0.000 0.748 78 L CB -0.674 41.565 42.059 0.299 0.000 0.891 78 L HN 0.179 nan 8.230 nan 0.000 0.431 79 R N 0.639 121.011 120.500 -0.214 0.000 2.083 79 R HA -0.200 4.137 4.340 -0.007 0.000 0.237 79 R C 1.717 178.053 176.300 0.060 0.000 1.137 79 R CA 2.237 58.235 56.100 -0.170 0.000 0.951 79 R CB -0.590 29.299 30.300 -0.685 0.000 0.851 79 R HN 0.363 nan 8.270 nan 0.000 0.434 80 D N -0.655 119.667 120.400 -0.130 0.000 2.117 80 D HA -0.164 4.472 4.640 -0.007 0.000 0.197 80 D C 1.860 178.122 176.300 -0.063 0.000 0.987 80 D CA 1.498 55.428 54.000 -0.116 0.000 0.829 80 D CB -0.588 40.061 40.800 -0.251 0.000 0.961 80 D HN 0.497 nan 8.370 nan 0.000 0.460 81 H N -0.406 118.496 119.070 -0.280 0.000 2.290 81 H HA -0.146 4.406 4.556 -0.007 0.000 0.298 81 H C 1.767 176.953 175.328 -0.237 0.000 1.087 81 H CA 1.753 57.598 56.048 -0.338 0.000 1.291 81 H CB -0.346 29.125 29.762 -0.484 0.000 1.369 81 H HN 0.056 nan 8.280 nan 0.000 0.492 82 F N -1.307 118.733 119.950 0.149 0.000 2.293 82 F HA -0.025 4.498 4.527 -0.006 0.000 0.297 82 F C 2.216 178.078 175.800 0.102 0.000 1.089 82 F CA 0.814 58.885 58.000 0.119 0.000 1.377 82 F CB -0.799 38.358 39.000 0.263 0.000 1.051 82 F HN 0.211 nan 8.300 nan 0.000 0.511 83 Y N 1.452 121.865 120.300 0.188 0.000 2.145 83 Y HA -0.253 4.293 4.550 -0.007 0.000 0.286 83 Y C 1.882 177.796 175.900 0.024 0.000 1.145 83 Y CA 2.071 60.239 58.100 0.114 0.000 1.148 83 Y CB -0.887 37.627 38.460 0.090 0.000 0.981 83 Y HN 0.048 nan 8.280 nan 0.000 0.507 84 N N -0.165 118.612 118.700 0.129 0.000 2.512 84 N HA -0.077 4.659 4.740 -0.007 0.000 0.183 84 N C 1.231 176.690 175.510 -0.085 0.000 1.073 84 N CA 0.587 53.642 53.050 0.008 0.000 0.911 84 N CB -0.079 38.415 38.487 0.012 0.000 0.964 84 N HN 0.362 nan 8.380 nan 0.000 0.447 85 L N -0.628 120.529 121.223 -0.111 0.000 2.592 85 L HA 0.187 4.523 4.340 -0.007 0.000 0.227 85 L C 1.302 178.135 176.870 -0.062 0.000 1.127 85 L CA 0.032 54.811 54.840 -0.101 0.000 0.884 85 L CB 0.142 42.122 42.059 -0.132 0.000 1.065 85 L HN 0.270 nan 8.230 nan 0.000 0.457 86 G N -0.214 108.534 108.800 -0.088 0.000 2.195 86 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.246 86 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.246 86 G C 0.310 175.171 174.900 -0.066 0.000 0.984 86 G CA 0.067 45.106 45.100 -0.102 0.000 0.633 86 G HN 0.078 nan 8.290 nan 0.000 0.525 87 V N 2.905 122.821 119.914 0.003 0.000 2.572 87 V HA 0.356 4.472 4.120 -0.007 0.000 0.291 87 V C 0.993 177.095 176.094 0.014 0.000 1.039 87 V CA -0.496 61.818 62.300 0.024 0.000 1.055 87 V CB 1.246 33.135 31.823 0.111 0.000 0.969 87 V HN 0.242 nan 8.190 nan 0.000 0.482 88 I N 6.625 127.180 120.570 -0.024 0.000 2.301 88 I HA 0.466 4.632 4.170 -0.007 0.000 0.292 88 I C 0.009 176.105 176.117 -0.035 0.000 1.046 88 I CA 0.141 61.430 61.300 -0.019 0.000 1.282 88 I CB 0.241 38.219 38.000 -0.038 0.000 1.409 88 I HN 0.493 nan 8.210 nan 0.000 0.484 89 I N 6.361 126.932 120.570 0.001 0.000 2.802 89 I HA 0.366 4.532 4.170 -0.007 0.000 0.298 89 I C -0.322 175.759 176.117 -0.060 0.000 1.176 89 I CA -0.883 60.343 61.300 -0.124 0.000 1.025 89 I CB 2.722 40.556 38.000 -0.277 0.000 1.243 89 I HN 0.356 nan 8.210 nan 0.000 0.424 90 K N 3.775 124.087 120.400 -0.146 0.000 2.207 90 K HA 0.521 4.837 4.320 -0.007 0.000 0.255 90 K C -1.851 174.681 176.600 -0.114 0.000 0.941 90 K CA -0.664 55.615 56.287 -0.013 0.000 0.825 90 K CB 2.092 34.590 32.500 -0.003 0.000 1.119 90 K HN 0.356 nan 8.250 nan 0.000 0.430 91 W N 2.709 124.031 121.300 0.037 0.000 2.632 91 W HA 0.479 5.134 4.660 -0.008 0.000 0.328 91 W C -0.217 176.316 176.519 0.024 0.000 1.044 91 W CA -0.687 56.684 57.345 0.044 0.000 1.225 91 W CB 1.442 30.925 29.460 0.039 0.000 1.396 91 W HN 0.317 nan 8.180 nan 0.000 0.499 92 M N 4.986 124.739 119.600 0.254 0.000 2.035 92 M HA 0.456 4.932 4.480 -0.007 0.000 0.286 92 M C -1.957 174.456 176.300 0.187 0.000 0.907 92 M CA -0.336 55.061 55.300 0.162 0.000 0.935 92 M CB 0.536 33.208 32.600 0.119 0.000 1.557 92 M HN 0.349 nan 8.290 nan 0.000 0.426 93 L N 6.639 127.915 121.223 0.089 0.000 2.265 93 L HA 0.592 4.928 4.340 -0.007 0.000 0.289 93 L C -0.927 176.008 176.870 0.107 0.000 1.033 93 L CA -0.588 54.287 54.840 0.057 0.000 0.814 93 L CB 1.001 42.907 42.059 -0.255 0.000 1.203 93 L HN 0.683 nan 8.230 nan 0.000 0.423 94 I N 3.072 123.780 120.570 0.229 0.000 2.436 94 I HA 0.537 4.703 4.170 -0.007 0.000 0.289 94 I C -0.658 175.560 176.117 0.169 0.000 1.010 94 I CA -0.221 61.201 61.300 0.203 0.000 1.098 94 I CB 2.014 40.149 38.000 0.224 0.000 1.266 94 I HN 0.584 nan 8.210 nan 0.000 0.434 95 D N 3.046 123.464 120.400 0.030 0.000 2.683 95 D HA 0.206 4.842 4.640 -0.007 0.000 0.246 95 D C 0.378 176.447 176.300 -0.384 0.000 1.238 95 D CA -0.412 53.528 54.000 -0.100 0.000 0.759 95 D CB 2.374 43.085 40.800 -0.149 0.000 1.349 95 D HN 0.593 nan 8.370 nan 0.000 0.426 96 G N 1.074 109.409 108.800 -0.774 0.000 2.551 96 G HA2 0.009 3.965 3.960 -0.007 0.000 0.216 96 G HA3 0.009 3.965 3.960 -0.007 0.000 0.216 96 G C 0.779 175.332 174.900 -0.577 0.000 1.137 96 G CA 0.231 44.493 45.100 -1.397 0.000 0.798 96 G HN 0.279 nan 8.290 nan 0.000 0.536 97 R N -0.191 120.127 120.500 -0.304 0.000 2.543 97 R HA 0.366 4.703 4.340 -0.007 0.000 0.268 97 R C -0.335 175.853 176.300 -0.185 0.000 1.067 97 R CA -0.597 55.442 56.100 -0.102 0.000 1.142 97 R CB 0.575 30.848 30.300 -0.045 0.000 1.110 97 R HN 0.308 nan 8.270 nan 0.000 0.549 98 H N 0.725 119.677 119.070 -0.196 0.000 2.562 98 H HA 0.094 4.646 4.556 -0.007 0.000 0.352 98 H C -0.226 174.967 175.328 -0.224 0.000 1.125 98 H CA -0.166 55.778 56.048 -0.173 0.000 1.379 98 H CB 0.975 30.695 29.762 -0.070 0.000 1.464 98 H HN 0.460 nan 8.280 nan 0.000 0.563 99 H N 0.084 119.131 119.070 -0.038 0.000 2.505 99 H HA -0.013 4.539 4.556 -0.007 0.000 0.355 99 H C 0.207 175.527 175.328 -0.014 0.000 1.179 99 H CA -0.414 55.605 56.048 -0.048 0.000 1.343 99 H CB 0.655 30.359 29.762 -0.097 0.000 1.501 99 H HN 0.553 nan 8.280 nan 0.000 0.569 100 D N 1.795 122.257 120.400 0.104 0.000 2.450 100 D HA -0.032 4.604 4.640 -0.007 0.000 0.247 100 D C -1.625 174.696 176.300 0.035 0.000 1.162 100 D CA -1.354 52.673 54.000 0.045 0.000 0.879 100 D CB 0.997 41.807 40.800 0.018 0.000 1.163 100 D HN 0.344 nan 8.370 nan 0.000 0.472 101 P HA -0.119 nan 4.420 nan 0.000 0.222 101 P C 1.414 178.706 177.300 -0.014 0.000 1.142 101 P CA 0.840 63.947 63.100 0.010 0.000 0.788 101 P CB -0.148 31.556 31.700 0.007 0.000 0.767 102 I N -4.730 115.827 120.570 -0.021 0.000 2.700 102 I HA -0.145 4.021 4.170 -0.007 0.000 0.261 102 I C 1.508 177.598 176.117 -0.045 0.000 1.219 102 I CA 1.400 62.683 61.300 -0.029 0.000 1.463 102 I CB -0.802 37.186 38.000 -0.021 0.000 1.092 102 I HN -0.095 nan 8.210 nan 0.000 0.452 103 L N 0.906 122.094 121.223 -0.058 0.000 2.509 103 L HA 0.146 4.482 4.340 -0.007 0.000 0.222 103 L C 0.709 177.520 176.870 -0.099 0.000 1.123 103 L CA 0.192 54.968 54.840 -0.107 0.000 0.856 103 L CB -0.634 41.336 42.059 -0.148 0.000 0.985 103 L HN 0.328 nan 8.230 nan 0.000 0.456 104 N N -0.299 118.363 118.700 -0.063 0.000 2.399 104 N HA 0.261 4.997 4.740 -0.007 0.000 0.250 104 N C 1.070 176.550 175.510 -0.050 0.000 1.272 104 N CA 0.570 53.591 53.050 -0.049 0.000 0.928 104 N CB 0.361 38.832 38.487 -0.025 0.000 1.158 104 N HN 0.119 nan 8.380 nan 0.000 0.463 105 G N -0.172 108.605 108.800 -0.039 0.000 2.153 105 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.252 105 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.252 105 G C -0.334 174.540 174.900 -0.044 0.000 0.994 105 G CA 0.040 45.119 45.100 -0.034 0.000 0.698 105 G HN 0.342 nan 8.290 nan 0.000 0.521 106 L N -0.489 120.702 121.223 -0.054 0.000 2.305 106 L HA 0.485 4.821 4.340 -0.007 0.000 0.284 106 L C 1.786 178.647 176.870 -0.015 0.000 1.013 106 L CA -1.139 53.664 54.840 -0.062 0.000 0.819 106 L CB 1.301 43.295 42.059 -0.109 0.000 1.227 106 L HN 0.038 nan 8.230 nan 0.000 0.417 107 R N 1.157 121.664 120.500 0.011 0.000 2.152 107 R HA -0.125 4.211 4.340 -0.007 0.000 0.232 107 R C 1.037 177.378 176.300 0.068 0.000 1.117 107 R CA 1.388 57.511 56.100 0.039 0.000 0.981 107 R CB -0.077 30.253 30.300 0.050 0.000 0.870 107 R HN 0.756 nan 8.270 nan 0.000 0.451 108 D N 0.362 120.821 120.400 0.100 0.000 2.349 108 D HA -0.048 4.588 4.640 -0.007 0.000 0.224 108 D C 0.507 176.933 176.300 0.210 0.000 1.029 108 D CA 0.210 54.312 54.000 0.170 0.000 0.879 108 D CB 0.243 41.201 40.800 0.264 0.000 0.906 108 D HN 0.079 nan 8.370 nan 0.000 0.528 109 V N -0.001 119.984 119.914 0.118 0.000 2.483 109 V HA 0.466 4.582 4.120 -0.007 0.000 0.297 109 V C -1.022 175.090 176.094 0.031 0.000 1.027 109 V CA -0.378 61.985 62.300 0.104 0.000 0.855 109 V CB 1.780 33.603 31.823 0.000 0.000 0.995 109 V HN -0.049 nan 8.190 nan 0.000 0.424 110 T N 8.539 123.121 114.554 0.047 0.000 2.749 110 T HA 0.594 4.940 4.350 -0.007 0.000 0.287 110 T C -0.241 174.431 174.700 -0.046 0.000 0.970 110 T CA -0.218 61.888 62.100 0.009 0.000 0.980 110 T CB 0.914 69.807 68.868 0.040 0.000 0.924 110 T HN 0.661 nan 8.240 nan 0.000 0.456 111 L N 3.556 124.720 121.223 -0.097 0.000 2.295 111 L HA 0.716 5.052 4.340 -0.007 0.000 0.285 111 L C -0.517 176.314 176.870 -0.067 0.000 1.035 111 L CA -1.035 53.691 54.840 -0.191 0.000 0.806 111 L CB 1.456 43.366 42.059 -0.248 0.000 1.214 111 L HN 0.309 nan 8.230 nan 0.000 0.426 112 V N 1.469 121.376 119.914 -0.012 0.000 2.588 112 V HA 0.355 4.471 4.120 -0.007 0.000 0.304 112 V C -0.112 175.966 176.094 -0.028 0.000 1.042 112 V CA -0.486 61.820 62.300 0.011 0.000 0.877 112 V CB 2.202 34.075 31.823 0.083 0.000 0.996 112 V HN 0.749 nan 8.190 nan 0.000 0.425 113 T N 5.837 120.315 114.554 -0.127 0.000 3.029 113 T HA 0.576 4.922 4.350 -0.007 0.000 0.346 113 T C -0.240 174.296 174.700 -0.274 0.000 1.211 113 T CA -0.509 61.446 62.100 -0.242 0.000 1.009 113 T CB -0.158 68.527 68.868 -0.305 0.000 1.084 113 T HN 0.436 nan 8.240 nan 0.000 0.536 114 R N 1.652 121.944 120.500 -0.347 0.000 2.594 114 R HA 0.333 4.669 4.340 -0.007 0.000 0.265 114 R C -1.762 174.305 176.300 -0.388 0.000 1.070 114 R CA -0.782 55.074 56.100 -0.406 0.000 0.909 114 R CB 1.538 31.497 30.300 -0.569 0.000 1.243 114 R HN 0.373 nan 8.270 nan 0.000 0.455 115 F N 2.339 122.195 119.950 -0.157 0.000 2.404 115 F HA 0.194 4.719 4.527 -0.004 0.000 0.358 115 F C 1.017 176.749 175.800 -0.113 0.000 1.120 115 F CA -0.862 57.085 58.000 -0.089 0.000 1.144 115 F CB 1.136 40.103 39.000 -0.055 0.000 1.133 115 F HN 0.149 nan 8.300 nan 0.000 0.495 116 V N 1.586 121.597 119.914 0.161 0.000 2.637 116 V HA 0.475 4.592 4.120 -0.007 0.000 0.296 116 V C -0.476 175.718 176.094 0.167 0.000 1.046 116 V CA -0.519 61.885 62.300 0.173 0.000 1.066 116 V CB 0.804 32.792 31.823 0.274 0.000 0.968 116 V HN 0.715 nan 8.190 nan 0.000 0.483 117 D N 1.455 121.966 120.400 0.184 0.000 2.477 117 D HA 0.279 4.915 4.640 -0.007 0.000 0.234 117 D C 0.688 177.074 176.300 0.144 0.000 1.048 117 D CA -0.463 53.614 54.000 0.129 0.000 0.959 117 D CB 1.534 42.392 40.800 0.097 0.000 1.408 117 D HN 0.601 nan 8.370 nan 0.000 0.496 118 E N -0.177 120.077 120.200 0.090 0.000 2.130 118 E HA -0.335 4.011 4.350 -0.007 0.000 0.196 118 E C 1.374 178.013 176.600 0.066 0.000 0.998 118 E CA 1.369 57.809 56.400 0.067 0.000 0.806 118 E CB 0.166 29.890 29.700 0.040 0.000 0.738 118 E HN 0.650 nan 8.360 nan 0.000 0.459 119 E N -0.506 119.742 120.200 0.080 0.000 2.072 119 E HA -0.230 4.116 4.350 -0.007 0.000 0.191 119 E C 1.957 178.615 176.600 0.096 0.000 0.985 119 E CA 1.079 57.523 56.400 0.074 0.000 0.801 119 E CB -0.285 29.461 29.700 0.078 0.000 0.750 119 E HN 0.407 nan 8.360 nan 0.000 0.452 120 Y N 1.336 121.653 120.300 0.028 0.000 2.200 120 Y HA -0.121 4.423 4.550 -0.011 0.000 0.290 120 Y C 2.077 177.996 175.900 0.031 0.000 1.137 120 Y CA 1.342 59.462 58.100 0.032 0.000 1.163 120 Y CB -0.292 38.195 38.460 0.045 0.000 0.988 120 Y HN 0.005 nan 8.280 nan 0.000 0.518 121 L N 0.049 121.269 121.223 -0.005 0.000 2.081 121 L HA -0.291 4.045 4.340 -0.007 0.000 0.212 121 L C 2.589 179.383 176.870 -0.126 0.000 1.080 121 L CA 1.651 56.444 54.840 -0.078 0.000 0.754 121 L CB -0.532 41.538 42.059 0.018 0.000 0.893 121 L HN 0.217 nan 8.230 nan 0.000 0.433 122 R N -0.151 120.301 120.500 -0.081 0.000 2.081 122 R HA -0.132 4.204 4.340 -0.007 0.000 0.235 122 R C 2.565 178.800 176.300 -0.108 0.000 1.131 122 R CA 1.743 57.798 56.100 -0.074 0.000 0.960 122 R CB -0.691 29.585 30.300 -0.039 0.000 0.856 122 R HN 0.511 nan 8.270 nan 0.000 0.436 123 S N 1.820 117.432 115.700 -0.146 0.000 2.383 123 S HA -0.118 4.348 4.470 -0.007 0.000 0.227 123 S C 2.237 176.718 174.600 -0.199 0.000 1.026 123 S CA 1.212 59.321 58.200 -0.150 0.000 0.981 123 S CB -0.653 62.472 63.200 -0.126 0.000 0.818 123 S HN 0.536 nan 8.310 nan 0.000 0.472 124 I N -0.186 120.180 120.570 -0.340 0.000 2.439 124 I HA 0.033 4.199 4.170 -0.007 0.000 0.251 124 I C 2.308 178.346 176.117 -0.132 0.000 1.139 124 I CA 1.759 62.895 61.300 -0.273 0.000 1.438 124 I CB -0.307 37.465 38.000 -0.380 0.000 1.085 124 I HN 0.166 nan 8.210 nan 0.000 0.427 125 K N 2.106 122.436 120.400 -0.116 0.000 2.025 125 K HA -0.129 4.187 4.320 -0.007 0.000 0.207 125 K C 2.031 178.612 176.600 -0.031 0.000 1.049 125 K CA 1.841 58.093 56.287 -0.059 0.000 0.933 125 K CB -0.293 32.170 32.500 -0.062 0.000 0.714 125 K HN 0.349 nan 8.250 nan 0.000 0.438 126 K N 0.421 120.787 120.400 -0.057 0.000 2.152 126 K HA -0.200 4.116 4.320 -0.007 0.000 0.206 126 K C 2.216 178.821 176.600 0.008 0.000 1.048 126 K CA 1.844 58.104 56.287 -0.045 0.000 0.933 126 K CB -0.091 32.375 32.500 -0.058 0.000 0.721 126 K HN 0.548 nan 8.250 nan 0.000 0.447 127 Q N 0.172 119.965 119.800 -0.013 0.000 2.212 127 Q HA -0.065 4.272 4.340 -0.007 0.000 0.199 127 Q C 1.766 177.778 176.000 0.020 0.000 0.950 127 Q CA 0.643 56.449 55.803 0.004 0.000 0.863 127 Q CB 0.033 28.759 28.738 -0.020 0.000 0.944 127 Q HN 0.079 nan 8.270 nan 0.000 0.465 128 L N 1.279 122.512 121.223 0.015 0.000 2.156 128 L HA -0.005 4.331 4.340 -0.007 0.000 0.208 128 L C 1.375 178.264 176.870 0.031 0.000 1.095 128 L CA 1.113 55.960 54.840 0.013 0.000 0.770 128 L CB -1.529 40.530 42.059 0.000 0.000 0.914 128 L HN 0.448 nan 8.230 nan 0.000 0.439 129 H N 3.269 122.318 119.070 -0.035 0.000 3.173 129 H HA -0.062 4.491 4.556 -0.006 0.000 0.311 129 H C -1.480 173.833 175.328 -0.025 0.000 0.972 129 H CA -0.395 55.635 56.048 -0.030 0.000 1.384 129 H CB 0.891 30.635 29.762 -0.030 0.000 1.349 129 H HN 0.090 nan 8.280 nan 0.000 0.582 130 P HA 0.146 nan 4.420 nan 0.000 0.248 130 P C -0.494 176.693 177.300 -0.189 0.000 1.708 130 P CA -0.380 62.387 63.100 -0.555 0.000 1.062 130 P CB 0.177 31.473 31.700 -0.674 0.000 1.562 131 S N 1.182 116.816 115.700 -0.109 0.000 2.585 131 S HA 0.195 4.661 4.470 -0.007 0.000 0.273 131 S C 0.525 175.097 174.600 -0.048 0.000 1.339 131 S CA -0.305 57.851 58.200 -0.073 0.000 1.028 131 S CB 0.657 63.820 63.200 -0.062 0.000 0.906 131 S HN 0.055 nan 8.310 nan 0.000 0.528 132 K N 2.204 122.573 120.400 -0.052 0.000 2.339 132 K HA 0.339 4.655 4.320 -0.007 0.000 0.286 132 K C -0.340 176.231 176.600 -0.048 0.000 1.050 132 K CA 0.157 56.419 56.287 -0.042 0.000 0.956 132 K CB 0.363 32.834 32.500 -0.048 0.000 0.990 132 K HN 0.495 nan 8.250 nan 0.000 0.475 133 I N 4.357 124.908 120.570 -0.031 0.000 2.412 133 I HA 0.358 4.524 4.170 -0.007 0.000 0.296 133 I C 0.203 176.313 176.117 -0.011 0.000 0.987 133 I CA -0.749 60.534 61.300 -0.029 0.000 1.180 133 I CB 1.172 39.162 38.000 -0.016 0.000 1.340 133 I HN 0.292 nan 8.210 nan 0.000 0.455 134 I N 6.671 127.228 120.570 -0.022 0.000 2.389 134 I HA 0.289 4.455 4.170 -0.007 0.000 0.288 134 I C -0.731 175.424 176.117 0.063 0.000 0.999 134 I CA -0.710 60.605 61.300 0.026 0.000 1.129 134 I CB 1.898 39.862 38.000 -0.061 0.000 1.288 134 I HN 0.349 nan 8.210 nan 0.000 0.444 135 L N 8.688 129.978 121.223 0.112 0.000 2.309 135 L HA 0.638 4.974 4.340 -0.007 0.000 0.282 135 L C -0.932 175.972 176.870 0.057 0.000 1.036 135 L CA 0.083 54.971 54.840 0.081 0.000 0.806 135 L CB 1.042 43.136 42.059 0.059 0.000 1.220 135 L HN 0.410 nan 8.230 nan 0.000 0.429 136 I N 4.075 124.630 120.570 -0.027 0.000 2.499 136 I HA 0.375 4.541 4.170 -0.007 0.000 0.288 136 I C -0.682 175.282 176.117 -0.256 0.000 1.048 136 I CA -0.419 60.748 61.300 -0.223 0.000 1.062 136 I CB 2.015 39.741 38.000 -0.457 0.000 1.238 136 I HN 0.641 nan 8.210 nan 0.000 0.426 137 S N 3.652 119.253 115.700 -0.166 0.000 2.519 137 S HA 0.432 4.898 4.470 -0.007 0.000 0.309 137 S C -0.633 173.982 174.600 0.024 0.000 1.100 137 S CA -0.352 57.834 58.200 -0.022 0.000 1.059 137 S CB 1.325 64.556 63.200 0.052 0.000 1.008 137 S HN 0.696 nan 8.310 nan 0.000 0.478 138 D N 3.316 123.801 120.400 0.142 0.000 2.760 138 D HA 0.167 4.803 4.640 -0.007 0.000 0.314 138 D C 0.269 176.683 176.300 0.190 0.000 1.464 138 D CA -0.226 53.888 54.000 0.191 0.000 0.797 138 D CB 0.572 41.558 40.800 0.310 0.000 1.149 138 D HN 0.490 nan 8.370 nan 0.000 0.455 139 V N -1.639 118.371 119.914 0.161 0.000 2.872 139 V HA 0.746 4.862 4.120 -0.007 0.000 0.307 139 V C 0.267 176.408 176.094 0.078 0.000 1.072 139 V CA -0.237 62.142 62.300 0.131 0.000 1.148 139 V CB 0.547 32.436 31.823 0.109 0.000 0.954 139 V HN 0.288 nan 8.190 nan 0.000 0.490 140 R N 1.890 122.424 120.500 0.057 0.000 2.604 140 R HA 0.844 5.180 4.340 -0.007 0.000 0.281 140 R C 0.079 176.363 176.300 -0.027 0.000 1.020 140 R CA -0.028 56.078 56.100 0.011 0.000 0.899 140 R CB 0.698 31.019 30.300 0.035 0.000 1.205 140 R HN 1.990 nan 8.270 nan 0.000 0.450 149 S N -1.237 114.410 115.700 -0.088 0.000 2.655 149 S HA 0.327 4.794 4.470 -0.007 0.000 0.265 149 S C 0.842 175.350 174.600 -0.153 0.000 1.240 149 S CA 0.340 58.485 58.200 -0.092 0.000 0.986 149 S CB 0.745 63.893 63.200 -0.086 0.000 0.985 149 S HN 0.416 nan 8.310 nan 0.000 0.562 150 T N 1.183 115.643 114.554 -0.157 0.000 2.915 150 T HA 0.029 4.375 4.350 -0.007 0.000 0.269 150 T C 2.014 176.552 174.700 -0.270 0.000 1.071 150 T CA 1.259 63.220 62.100 -0.231 0.000 1.132 150 T CB -0.746 67.993 68.868 -0.215 0.000 0.878 150 T HN 0.773 nan 8.240 nan 0.000 0.479 151 A N 1.703 124.397 122.820 -0.209 0.000 1.929 151 A HA -0.095 4.221 4.320 -0.007 0.000 0.216 151 A C 2.113 179.565 177.584 -0.221 0.000 1.176 151 A CA 1.322 53.237 52.037 -0.204 0.000 0.628 151 A CB -0.395 18.518 19.000 -0.145 0.000 0.816 151 A HN 0.305 nan 8.150 nan 0.000 0.444 152 D N 0.302 120.576 120.400 -0.209 0.000 2.097 152 D HA -0.105 4.531 4.640 -0.007 0.000 0.197 152 D C 2.064 178.172 176.300 -0.320 0.000 0.984 152 D CA 1.032 54.901 54.000 -0.219 0.000 0.826 152 D CB -0.343 40.350 40.800 -0.178 0.000 0.973 152 D HN 0.435 nan 8.370 nan 0.000 0.460 153 L N 0.538 121.526 121.223 -0.391 0.000 1.971 153 L HA -0.198 4.138 4.340 -0.007 0.000 0.215 153 L C 2.725 179.104 176.870 -0.819 0.000 1.072 153 L CA 1.010 55.457 54.840 -0.655 0.000 0.758 153 L CB -0.774 40.980 42.059 -0.509 0.000 0.889 153 L HN 0.054 nan 8.230 nan 0.000 0.433 154 L N -0.675 120.205 121.223 -0.572 0.000 2.043 154 L HA -0.275 4.061 4.340 -0.007 0.000 0.212 154 L C 2.872 179.550 176.870 -0.321 0.000 1.075 154 L CA 1.500 56.035 54.840 -0.509 0.000 0.752 154 L CB -0.656 41.112 42.059 -0.486 0.000 0.891 154 L HN 0.286 nan 8.230 nan 0.000 0.432 155 S N -0.144 115.385 115.700 -0.286 0.000 2.368 155 S HA -0.172 4.294 4.470 -0.007 0.000 0.224 155 S C 1.672 176.167 174.600 -0.175 0.000 1.029 155 S CA 1.725 59.812 58.200 -0.187 0.000 0.988 155 S CB -0.310 62.789 63.200 -0.169 0.000 0.838 155 S HN 0.498 nan 8.310 nan 0.000 0.462 156 N N -0.748 117.781 118.700 -0.285 0.000 2.084 156 N HA -0.121 4.615 4.740 -0.007 0.000 0.190 156 N C 1.481 176.933 175.510 -0.097 0.000 1.030 156 N CA 1.700 54.607 53.050 -0.238 0.000 0.849 156 N CB -0.283 37.968 38.487 -0.394 0.000 1.012 156 N HN 0.393 nan 8.380 nan 0.000 0.423 157 Y N 1.114 121.404 120.300 -0.016 0.000 2.224 157 Y HA -0.030 4.516 4.550 -0.007 0.000 0.289 157 Y C 2.438 178.361 175.900 0.038 0.000 1.146 157 Y CA 0.394 58.520 58.100 0.043 0.000 1.182 157 Y CB -1.017 37.487 38.460 0.074 0.000 0.983 157 Y HN 0.077 nan 8.280 nan 0.000 0.524 158 A N -0.250 122.642 122.820 0.120 0.000 1.902 158 A HA -0.145 4.171 4.320 -0.007 0.000 0.217 158 A C 2.266 179.890 177.584 0.066 0.000 1.181 158 A CA 1.524 53.610 52.037 0.081 0.000 0.623 158 A CB -1.018 17.991 19.000 0.016 0.000 0.818 158 A HN 0.380 nan 8.150 nan 0.000 0.443 159 L N -0.102 121.148 121.223 0.046 0.000 2.056 159 L HA -0.161 4.175 4.340 -0.007 0.000 0.207 159 L C 2.436 179.350 176.870 0.074 0.000 1.078 159 L CA 2.140 57.010 54.840 0.049 0.000 0.749 159 L CB -0.723 41.356 42.059 0.033 0.000 0.901 159 L HN 0.493 nan 8.230 nan 0.000 0.433 160 Q N -0.675 119.188 119.800 0.105 0.000 2.124 160 Q HA -0.193 4.143 4.340 -0.007 0.000 0.202 160 Q C 1.829 177.881 176.000 0.086 0.000 0.977 160 Q CA 1.571 57.442 55.803 0.113 0.000 0.850 160 Q CB -0.237 28.601 28.738 0.168 0.000 0.901 160 Q HN 0.571 nan 8.270 nan 0.000 0.429 161 N N 0.113 118.869 118.700 0.093 0.000 2.188 161 N HA -0.101 4.635 4.740 -0.007 0.000 0.184 161 N C 1.680 177.210 175.510 0.034 0.000 1.018 161 N CA 0.625 53.715 53.050 0.066 0.000 0.858 161 N CB -0.276 38.262 38.487 0.086 0.000 0.989 161 N HN 0.011 nan 8.380 nan 0.000 0.426 162 V N 1.040 120.977 119.914 0.038 0.000 2.667 162 V HA -0.073 4.043 4.120 -0.007 0.000 0.252 162 V C 2.080 178.182 176.094 0.013 0.000 1.065 162 V CA 0.969 63.281 62.300 0.021 0.000 1.083 162 V CB -0.269 31.570 31.823 0.027 0.000 0.692 162 V HN 0.255 nan 8.190 nan 0.000 0.468 163 M N -0.925 118.690 119.600 0.026 0.000 2.086 163 M HA -0.168 4.308 4.480 -0.007 0.000 0.261 163 M C 2.012 178.301 176.300 -0.019 0.000 1.067 163 M CA 2.131 57.444 55.300 0.022 0.000 1.116 163 M CB -0.351 32.277 32.600 0.046 0.000 1.348 163 M HN 0.264 nan 8.290 nan 0.000 0.407 164 I N -0.398 120.149 120.570 -0.038 0.000 2.315 164 I HA -0.243 3.923 4.170 -0.007 0.000 0.248 164 I C 2.448 178.480 176.117 -0.141 0.000 1.117 164 I CA 1.351 62.576 61.300 -0.125 0.000 1.404 164 I CB -0.449 37.464 38.000 -0.145 0.000 1.071 164 I HN 0.321 nan 8.210 nan 0.000 0.419 165 S N 0.983 116.634 115.700 -0.081 0.000 2.387 165 S HA -0.037 4.429 4.470 -0.007 0.000 0.226 165 S C 1.934 176.496 174.600 -0.062 0.000 1.026 165 S CA 0.868 59.026 58.200 -0.071 0.000 0.972 165 S CB -0.523 62.653 63.200 -0.041 0.000 0.814 165 S HN 0.383 nan 8.310 nan 0.000 0.477 166 I N 0.492 121.033 120.570 -0.048 0.000 2.339 166 I HA -0.002 4.164 4.170 -0.007 0.000 0.245 166 I C 1.908 177.995 176.117 -0.051 0.000 1.096 166 I CA 0.529 61.803 61.300 -0.043 0.000 1.408 166 I CB -0.215 37.768 38.000 -0.028 0.000 1.092 166 I HN 0.207 nan 8.210 nan 0.000 0.423 167 L N 0.304 121.497 121.223 -0.051 0.000 2.156 167 L HA -0.056 4.280 4.340 -0.007 0.000 0.208 167 L C 1.043 177.872 176.870 -0.068 0.000 1.095 167 L CA 1.005 55.816 54.840 -0.049 0.000 0.770 167 L CB -1.438 40.601 42.059 -0.034 0.000 0.914 167 L HN 0.432 nan 8.230 nan 0.000 0.439 168 N N 0.472 119.106 118.700 -0.110 0.000 2.667 168 N HA -0.133 4.604 4.740 -0.007 0.000 0.263 168 N C -2.217 173.215 175.510 -0.130 0.000 1.038 168 N CA -0.133 52.828 53.050 -0.149 0.000 0.749 168 N CB -0.134 38.297 38.487 -0.092 0.000 0.892 168 N HN 0.199 nan 8.380 nan 0.000 0.546 169 P HA 0.066 nan 4.420 nan 0.000 0.276 169 P C 1.154 178.468 177.300 0.025 0.000 1.252 169 P CA -0.301 62.767 63.100 -0.053 0.000 0.802 169 P CB 1.137 32.830 31.700 -0.011 0.000 1.035 170 V N -2.269 117.710 119.914 0.107 0.000 3.129 170 V HA 0.438 4.554 4.120 -0.007 0.000 0.259 170 V C 0.649 176.928 176.094 0.309 0.000 1.116 170 V CA 1.083 63.489 62.300 0.176 0.000 1.127 170 V CB -0.984 30.880 31.823 0.068 0.000 0.742 170 V HN 0.761 nan 8.190 nan 0.000 0.474 171 A N 0.026 123.050 122.820 0.340 0.000 2.601 171 A HA 0.842 5.158 4.320 -0.007 0.000 0.291 171 A C -0.498 177.365 177.584 0.465 0.000 1.075 171 A CA 0.125 52.388 52.037 0.377 0.000 0.671 171 A CB 1.443 20.574 19.000 0.219 0.000 1.277 171 A HN 1.367 nan 8.150 nan 0.000 0.417 172 S N -0.378 115.583 115.700 0.435 0.000 2.537 172 S HA 0.788 5.254 4.470 -0.007 0.000 0.270 172 S C -0.872 173.568 174.600 -0.265 0.000 1.142 172 S CA -0.003 58.314 58.200 0.196 0.000 0.870 172 S CB 1.484 64.830 63.200 0.244 0.000 1.112 172 S HN 2.020 nan 8.310 nan 0.000 0.466 173 S N 2.110 117.527 115.700 -0.472 0.000 2.552 173 S HA 0.734 5.200 4.470 -0.007 0.000 0.314 173 S C -1.113 173.335 174.600 -0.253 0.000 1.099 173 S CA -0.724 57.082 58.200 -0.657 0.000 1.070 173 S CB 0.079 62.728 63.200 -0.919 0.000 0.998 173 S HN 0.713 nan 8.310 nan 0.000 0.474 174 L N 3.969 125.110 121.223 -0.136 0.000 2.362 174 L HA 0.566 4.902 4.340 -0.007 0.000 0.271 174 L C 0.039 176.953 176.870 0.073 0.000 1.002 174 L CA -1.003 53.832 54.840 -0.009 0.000 0.818 174 L CB 1.993 44.066 42.059 0.022 0.000 1.298 174 L HN 0.589 nan 8.230 nan 0.000 0.420 175 K N 2.822 123.302 120.400 0.132 0.000 2.412 175 K HA 0.078 4.394 4.320 -0.007 0.000 0.281 175 K C -1.324 175.477 176.600 0.335 0.000 1.027 175 K CA -0.073 56.327 56.287 0.189 0.000 0.989 175 K CB 0.846 33.458 32.500 0.186 0.000 0.935 175 K HN 0.655 nan 8.250 nan 0.000 0.475 176 W N 6.748 128.056 121.300 0.014 0.000 2.934 176 W HA 0.274 4.928 4.660 -0.009 0.000 0.333 176 W C -1.658 174.792 176.519 -0.116 0.000 1.035 176 W CA -0.829 56.457 57.345 -0.099 0.000 1.256 176 W CB 1.095 30.444 29.460 -0.185 0.000 1.306 176 W HN 0.538 nan 8.180 nan 0.000 0.430 177 R N 5.635 125.741 120.500 -0.658 0.000 2.502 177 R HA 0.283 4.619 4.340 -0.007 0.000 0.298 177 R C -0.867 174.779 176.300 -1.090 0.000 1.018 177 R CA -0.322 55.275 56.100 -0.839 0.000 0.899 177 R CB 1.530 31.626 30.300 -0.340 0.000 1.181 177 R HN 0.545 nan 8.270 nan 0.000 0.444 178 C N 6.163 124.559 119.300 -1.507 0.000 2.653 178 C HA 0.292 4.748 4.460 -0.007 0.000 0.421 178 C C -1.890 172.781 174.990 -0.532 0.000 1.334 178 C CA -1.177 57.240 59.018 -1.000 0.000 1.885 178 C CB 0.031 27.195 27.740 -0.959 0.000 2.645 178 C HN 0.570 nan 8.230 nan 0.000 0.601 179 P HA 0.095 nan 4.420 nan 0.000 0.267 179 P C -0.742 176.434 177.300 -0.207 0.000 1.200 179 P CA 0.290 63.206 63.100 -0.305 0.000 0.772 179 P CB 0.191 31.837 31.700 -0.089 0.000 0.855 180 F N 3.662 123.667 119.950 0.091 0.000 2.484 180 F HA 0.140 4.665 4.527 -0.004 0.000 0.360 180 F C -0.712 175.199 175.800 0.185 0.000 1.101 180 F CA -1.917 56.124 58.000 0.067 0.000 1.251 180 F CB -0.739 38.235 39.000 -0.043 0.000 1.132 180 F HN 0.369 nan 8.300 nan 0.000 0.570 181 P HA -0.249 nan 4.420 nan 0.000 0.217 181 P C 0.811 178.255 177.300 0.240 0.000 1.151 181 P CA 1.939 65.178 63.100 0.232 0.000 0.849 181 P CB -0.030 31.730 31.700 0.100 0.000 0.787 182 D N -0.898 119.624 120.400 0.204 0.000 2.378 182 D HA -0.132 4.504 4.640 -0.007 0.000 0.227 182 D C 1.127 177.535 176.300 0.179 0.000 1.012 182 D CA 0.660 54.757 54.000 0.162 0.000 0.905 182 D CB -0.747 40.119 40.800 0.109 0.000 0.895 182 D HN 0.309 nan 8.370 nan 0.000 0.532 183 Q N -0.631 119.308 119.800 0.232 0.000 2.129 183 Q HA 0.107 4.443 4.340 -0.007 0.000 0.274 183 Q C -0.560 175.543 176.000 0.173 0.000 0.854 183 Q CA -0.579 55.324 55.803 0.167 0.000 1.123 183 Q CB 0.633 29.453 28.738 0.136 0.000 1.226 183 Q HN 0.321 nan 8.270 nan 0.000 0.454 184 W N 0.637 121.971 121.300 0.056 0.000 2.158 184 W HA 0.089 4.750 4.660 0.002 0.000 0.339 184 W C 0.005 176.553 176.519 0.049 0.000 1.294 184 W CA 0.749 58.132 57.345 0.062 0.000 1.231 184 W CB 0.600 30.105 29.460 0.075 0.000 1.143 184 W HN 0.263 nan 8.180 nan 0.000 0.571 185 I N 2.520 122.695 120.570 -0.658 0.000 3.873 185 I HA 0.016 4.182 4.170 -0.007 0.000 0.284 185 I C -0.468 175.449 176.117 -0.334 0.000 1.186 185 I CA 0.465 61.550 61.300 -0.358 0.000 1.362 185 I CB 0.593 38.401 38.000 -0.319 0.000 1.432 185 I HN 0.244 nan 8.210 nan 0.000 0.454 186 K N 0.085 120.110 120.400 -0.624 0.000 2.639 186 K HA 0.312 4.628 4.320 -0.007 0.000 0.279 186 K C -1.908 174.739 176.600 0.079 0.000 0.976 186 K CA -0.866 55.360 56.287 -0.102 0.000 0.861 186 K CB 1.092 33.587 32.500 -0.007 0.000 1.436 186 K HN -0.312 nan 8.250 nan 0.000 0.400 187 D N 1.352 122.047 120.400 0.491 0.000 2.399 187 D HA 0.400 5.036 4.640 -0.007 0.000 0.241 187 D C -0.333 176.222 176.300 0.425 0.000 1.133 187 D CA 0.398 54.734 54.000 0.561 0.000 0.890 187 D CB 0.274 41.270 40.800 0.327 0.000 1.201 187 D HN 0.453 nan 8.370 nan 0.000 0.432 188 F N -0.929 119.091 119.950 0.117 0.000 2.789 188 F HA 0.600 5.125 4.527 -0.004 0.000 0.319 188 F C -1.670 174.098 175.800 -0.053 0.000 1.168 188 F CA -1.372 56.691 58.000 0.105 0.000 0.934 188 F CB 0.709 39.771 39.000 0.102 0.000 1.375 188 F HN 0.095 nan 8.300 nan 0.000 0.480 189 Y N 1.881 122.220 120.300 0.064 0.000 2.429 189 Y HA 0.742 5.287 4.550 -0.008 0.000 0.342 189 Y C 0.133 175.991 175.900 -0.070 0.000 1.004 189 Y CA -1.264 56.787 58.100 -0.080 0.000 1.075 189 Y CB 1.867 40.324 38.460 -0.005 0.000 1.214 189 Y HN 0.713 nan 8.280 nan 0.000 0.455 190 I N 0.138 120.628 120.570 -0.134 0.000 3.002 190 I HA 0.774 4.940 4.170 -0.007 0.000 0.310 190 I C -3.041 172.998 176.117 -0.131 0.000 1.087 190 I CA -3.132 58.024 61.300 -0.240 0.000 1.017 190 I CB 2.424 39.970 38.000 -0.757 0.000 1.226 190 I HN 0.255 nan 8.210 nan 0.000 0.443 191 P HA 0.081 nan 4.420 nan 0.000 0.274 191 P C -1.046 176.230 177.300 -0.040 0.000 1.231 191 P CA 0.056 63.160 63.100 0.008 0.000 0.790 191 P CB 0.295 32.040 31.700 0.075 0.000 0.951 192 H N 1.374 120.415 119.070 -0.047 0.000 2.722 192 H HA 0.476 5.028 4.556 -0.007 0.000 0.328 192 H C 0.012 175.287 175.328 -0.089 0.000 1.067 192 H CA 0.492 56.497 56.048 -0.071 0.000 1.447 192 H CB 0.081 29.820 29.762 -0.039 0.000 1.469 192 H HN 0.605 nan 8.280 nan 0.000 0.544 193 G N 3.559 111.968 108.800 -0.652 0.000 2.495 193 G HA2 0.068 4.024 3.960 -0.007 0.000 0.294 193 G HA3 0.068 4.024 3.960 -0.007 0.000 0.294 193 G C -1.499 173.199 174.900 -0.336 0.000 1.397 193 G CA -1.146 43.690 45.100 -0.439 0.000 0.790 193 G HN 0.663 nan 8.290 nan 0.000 0.486 194 N N 0.845 119.467 118.700 -0.129 0.000 2.514 194 N HA 0.380 5.116 4.740 -0.007 0.000 0.277 194 N C -0.378 175.272 175.510 0.234 0.000 1.126 194 N CA -0.474 52.594 53.050 0.030 0.000 0.978 194 N CB 1.040 39.556 38.487 0.047 0.000 1.106 194 N HN 0.141 nan 8.380 nan 0.000 0.461 195 K N 2.530 123.145 120.400 0.357 0.000 2.150 195 K HA 0.099 4.415 4.320 -0.007 0.000 0.261 195 K C -0.284 176.587 176.600 0.451 0.000 1.127 195 K CA -0.019 56.506 56.287 0.396 0.000 0.989 195 K CB 0.078 32.858 32.500 0.468 0.000 1.475 195 K HN 0.632 nan 8.250 nan 0.000 0.391 196 M N 4.160 123.959 119.600 0.333 0.000 2.227 196 M HA 0.015 4.491 4.480 -0.007 0.000 0.349 196 M C -0.720 175.624 176.300 0.072 0.000 1.443 196 M CA -0.431 54.927 55.300 0.097 0.000 1.110 196 M CB 0.319 33.017 32.600 0.162 0.000 1.773 196 M HN 0.214 nan 8.290 nan 0.000 0.463 197 L N 5.235 126.465 121.223 0.011 0.000 2.436 197 L HA 0.211 4.547 4.340 -0.007 0.000 0.265 197 L C 0.030 176.956 176.870 0.093 0.000 1.168 197 L CA 0.523 55.434 54.840 0.118 0.000 0.815 197 L CB 1.097 43.251 42.059 0.158 0.000 1.109 197 L HN 0.632 nan 8.230 nan 0.000 0.462 198 Q N 4.445 124.299 119.800 0.091 0.000 2.394 198 Q HA 0.359 4.695 4.340 -0.007 0.000 0.259 198 Q C -2.215 173.746 176.000 -0.066 0.000 1.021 198 Q CA -1.832 53.960 55.803 -0.018 0.000 0.805 198 Q CB 1.627 30.372 28.738 0.012 0.000 1.226 198 Q HN 0.387 nan 8.270 nan 0.000 0.476 199 P HA 0.028 nan 4.420 nan 0.000 0.272 199 P C -0.375 176.864 177.300 -0.101 0.000 1.223 199 P CA 0.001 62.906 63.100 -0.326 0.000 0.784 199 P CB 0.412 31.771 31.700 -0.569 0.000 0.923 200 F N -2.690 117.205 119.950 -0.093 0.000 2.988 200 F HA -0.242 4.281 4.527 -0.007 0.000 0.287 200 F C 1.063 176.831 175.800 -0.052 0.000 0.781 200 F CA 0.697 58.648 58.000 -0.081 0.000 1.221 200 F CB -2.400 36.530 39.000 -0.117 0.000 1.392 200 F HN 0.407 nan 8.300 nan 0.000 0.425 201 A N -0.493 122.350 122.820 0.040 0.000 2.346 201 A HA 0.618 4.934 4.320 -0.007 0.000 0.252 201 A C -1.832 175.768 177.584 0.026 0.000 1.089 201 A CA -1.119 50.941 52.037 0.038 0.000 0.797 201 A CB -0.025 18.991 19.000 0.026 0.000 1.047 201 A HN 0.004 nan 8.150 nan 0.000 0.494 202 P HA 0.090 nan 4.420 nan 0.000 0.268 202 P C 0.861 178.144 177.300 -0.028 0.000 1.208 202 P CA 0.205 63.323 63.100 0.031 0.000 0.777 202 P CB 0.483 32.220 31.700 0.061 0.000 0.875 203 S N 0.665 116.319 115.700 -0.077 0.000 2.393 203 S HA -0.236 4.230 4.470 -0.007 0.000 0.234 203 S C 0.882 175.118 174.600 -0.607 0.000 1.064 203 S CA 1.864 59.882 58.200 -0.305 0.000 1.088 203 S CB -0.893 62.143 63.200 -0.272 0.000 0.939 203 S HN 0.548 nan 8.310 nan 0.000 0.448 204 Y N 0.576 120.921 120.300 0.076 0.000 2.696 204 Y HA 0.457 5.003 4.550 -0.007 0.000 0.260 204 Y C 0.791 176.767 175.900 0.127 0.000 1.165 204 Y CA -0.739 57.434 58.100 0.120 0.000 1.189 204 Y CB 0.080 38.652 38.460 0.188 0.000 1.180 204 Y HN 0.053 nan 8.280 nan 0.000 0.538 205 S N 0.762 116.542 115.700 0.132 0.000 2.562 205 S HA 0.411 4.877 4.470 -0.007 0.000 0.281 205 S C 1.136 175.809 174.600 0.122 0.000 1.333 205 S CA 0.290 58.566 58.200 0.126 0.000 1.052 205 S CB 0.846 64.092 63.200 0.076 0.000 0.884 205 S HN 0.448 nan 8.310 nan 0.000 0.506 206 A N 3.633 126.526 122.820 0.122 0.000 2.465 206 A HA 0.307 4.623 4.320 -0.007 0.000 0.255 206 A C 0.525 178.068 177.584 -0.067 0.000 1.274 206 A CA -0.356 51.728 52.037 0.079 0.000 0.920 206 A CB -0.127 18.960 19.000 0.145 0.000 1.033 206 A HN 0.845 nan 8.150 nan 0.000 0.516 207 E N 1.241 121.417 120.200 -0.041 0.000 2.331 207 E HA 0.495 4.841 4.350 -0.007 0.000 0.272 207 E C -0.106 176.475 176.600 -0.033 0.000 1.036 207 E CA -0.325 56.022 56.400 -0.088 0.000 0.864 207 E CB 0.500 30.186 29.700 -0.024 0.000 1.035 207 E HN 0.581 nan 8.360 nan 0.000 0.408 208 M N 1.963 121.539 119.600 -0.040 0.000 2.948 208 M HA 0.635 5.111 4.480 -0.007 0.000 0.278 208 M C -1.248 175.117 176.300 0.109 0.000 1.293 208 M CA -1.172 54.164 55.300 0.062 0.000 0.777 208 M CB 1.860 34.531 32.600 0.118 0.000 1.713 208 M HN 0.150 nan 8.290 nan 0.000 0.444 209 R N 1.277 121.858 120.500 0.135 0.000 2.599 209 R HA 0.670 5.006 4.340 -0.007 0.000 0.295 209 R C -1.586 174.788 176.300 0.122 0.000 0.963 209 R CA -0.859 55.308 56.100 0.112 0.000 0.883 209 R CB 1.594 31.922 30.300 0.047 0.000 1.171 209 R HN 0.729 nan 8.270 nan 0.000 0.450 210 L N 3.803 125.067 121.223 0.068 0.000 2.255 210 L HA 0.398 4.735 4.340 -0.007 0.000 0.289 210 L C -0.785 176.025 176.870 -0.100 0.000 1.046 210 L CA -0.195 54.639 54.840 -0.010 0.000 0.816 210 L CB 0.500 42.496 42.059 -0.106 0.000 1.197 210 L HN 0.468 nan 8.230 nan 0.000 0.427 211 L N 4.650 125.833 121.223 -0.067 0.000 2.272 211 L HA 0.611 4.947 4.340 -0.007 0.000 0.289 211 L C -0.113 176.709 176.870 -0.081 0.000 1.032 211 L CA -0.279 54.492 54.840 -0.116 0.000 0.810 211 L CB 1.197 43.299 42.059 0.071 0.000 1.205 211 L HN 0.587 nan 8.230 nan 0.000 0.422 212 S N 4.003 119.643 115.700 -0.100 0.000 2.549 212 S HA 0.697 5.163 4.470 -0.007 0.000 0.280 212 S C -0.560 173.869 174.600 -0.285 0.000 1.109 212 S CA -0.588 57.465 58.200 -0.246 0.000 0.905 212 S CB 2.497 65.457 63.200 -0.400 0.000 1.081 212 S HN 0.395 nan 8.310 nan 0.000 0.477 213 I N 2.394 122.736 120.570 -0.380 0.000 2.418 213 I HA 0.325 4.491 4.170 -0.007 0.000 0.287 213 I C -1.515 174.373 176.117 -0.382 0.000 1.008 213 I CA -0.689 60.465 61.300 -0.243 0.000 1.104 213 I CB 1.367 39.325 38.000 -0.069 0.000 1.264 213 I HN 0.635 nan 8.210 nan 0.000 0.438 214 Y N 4.525 124.858 120.300 0.054 0.000 2.477 214 Y HA 0.297 4.844 4.550 -0.005 0.000 0.349 214 Y C 0.764 176.685 175.900 0.035 0.000 0.977 214 Y CA -0.404 57.723 58.100 0.044 0.000 1.214 214 Y CB 0.704 39.185 38.460 0.035 0.000 1.124 214 Y HN 0.405 nan 8.280 nan 0.000 0.521 215 T N 2.478 117.106 114.554 0.125 0.000 2.928 215 T HA 0.574 4.920 4.350 -0.007 0.000 0.284 215 T C 0.732 175.484 174.700 0.087 0.000 1.008 215 T CA 0.110 62.261 62.100 0.085 0.000 1.057 215 T CB 1.250 70.148 68.868 0.050 0.000 1.018 215 T HN 1.065 nan 8.240 nan 0.000 0.493 216 G N 2.151 110.988 108.800 0.061 0.000 2.598 216 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.269 216 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.269 216 G C 0.331 175.264 174.900 0.056 0.000 1.289 216 G CA 0.450 45.579 45.100 0.048 0.000 0.926 216 G HN 0.897 nan 8.290 nan 0.000 0.567 217 E N 0.049 120.274 120.200 0.040 0.000 2.501 217 E HA 0.181 4.528 4.350 -0.007 0.000 0.200 217 E C 0.289 176.910 176.600 0.034 0.000 1.016 217 E CA -0.165 56.254 56.400 0.031 0.000 0.921 217 E CB 0.076 29.785 29.700 0.014 0.000 1.034 217 E HN 0.455 nan 8.360 nan 0.000 0.468 218 N N 1.679 120.411 118.700 0.054 0.000 2.493 218 N HA 0.343 5.079 4.740 -0.007 0.000 0.275 218 N C -0.829 174.742 175.510 0.102 0.000 1.186 218 N CA -0.190 52.893 53.050 0.056 0.000 0.978 218 N CB 1.238 39.752 38.487 0.045 0.000 1.184 218 N HN 0.104 nan 8.380 nan 0.000 0.487 219 M N 1.267 120.918 119.600 0.086 0.000 2.124 219 M HA 0.322 4.798 4.480 -0.007 0.000 0.280 219 M C -1.363 174.996 176.300 0.099 0.000 0.954 219 M CA -0.714 54.665 55.300 0.132 0.000 0.958 219 M CB 1.195 33.834 32.600 0.066 0.000 1.611 219 M HN 0.528 nan 8.290 nan 0.000 0.449 220 R N 4.763 125.337 120.500 0.123 0.000 2.346 220 R HA 0.774 5.110 4.340 -0.007 0.000 0.311 220 R C -1.777 174.594 176.300 0.118 0.000 0.983 220 R CA -0.300 55.847 56.100 0.077 0.000 0.880 220 R CB 1.041 31.349 30.300 0.013 0.000 1.100 220 R HN 0.795 nan 8.270 nan 0.000 0.453 221 L N 2.109 123.395 121.223 0.105 0.000 2.298 221 L HA 0.677 5.013 4.340 -0.007 0.000 0.268 221 L C -0.315 176.672 176.870 0.194 0.000 1.010 221 L CA -1.080 53.854 54.840 0.156 0.000 0.812 221 L CB 2.391 44.555 42.059 0.174 0.000 1.331 221 L HN 0.858 nan 8.230 nan 0.000 0.450 222 T N -2.132 112.529 114.554 0.177 0.000 3.032 222 T HA 0.382 4.728 4.350 -0.007 0.000 0.312 222 T C -0.738 173.784 174.700 -0.296 0.000 1.078 222 T CA -0.878 61.240 62.100 0.031 0.000 1.028 222 T CB 1.787 70.650 68.868 -0.009 0.000 1.091 222 T HN 0.564 nan 8.240 nan 0.000 0.457 223 R N 1.480 121.612 120.500 -0.613 0.000 2.543 223 R HA 0.560 4.896 4.340 -0.007 0.000 0.277 223 R C -0.724 175.242 176.300 -0.556 0.000 1.074 223 R CA -0.501 54.935 56.100 -1.107 0.000 1.076 223 R CB 0.737 30.490 30.300 -0.913 0.000 0.993 223 R HN 0.621 nan 8.270 nan 0.000 0.459 224 V N 4.889 124.463 119.914 -0.567 0.000 2.444 224 V HA 0.453 4.569 4.120 -0.007 0.000 0.294 224 V C -0.383 175.681 176.094 -0.050 0.000 1.022 224 V CA -0.157 61.957 62.300 -0.310 0.000 0.850 224 V CB 1.724 33.295 31.823 -0.421 0.000 0.992 224 V HN 1.052 nan 8.190 nan 0.000 0.426 225 T N 2.597 117.109 114.554 -0.069 0.000 2.938 225 T HA 0.406 4.752 4.350 -0.007 0.000 0.285 225 T C 0.916 175.139 174.700 -0.795 0.000 1.028 225 T CA -0.253 61.734 62.100 -0.188 0.000 1.005 225 T CB 1.620 70.382 68.868 -0.176 0.000 1.157 225 T HN 0.675 nan 8.240 nan 0.000 0.550 226 K N 0.126 119.758 120.400 -1.281 0.000 2.148 226 K HA -0.115 4.201 4.320 -0.007 0.000 0.204 226 K C 2.304 178.541 176.600 -0.606 0.000 1.050 226 K CA 1.639 57.040 56.287 -1.477 0.000 0.942 226 K CB -0.494 31.257 32.500 -1.247 0.000 0.724 226 K HN 0.712 nan 8.250 nan 0.000 0.446 227 S N 0.735 116.203 115.700 -0.388 0.000 2.402 227 S HA -0.134 4.332 4.470 -0.007 0.000 0.229 227 S C 1.406 175.913 174.600 -0.155 0.000 1.021 227 S CA 1.245 59.320 58.200 -0.208 0.000 0.974 227 S CB -0.213 62.898 63.200 -0.148 0.000 0.800 227 S HN 0.274 nan 8.310 nan 0.000 0.484 228 D N 2.513 122.815 120.400 -0.165 0.000 2.117 228 D HA 0.068 4.704 4.640 -0.007 0.000 0.198 228 D C 2.311 178.647 176.300 0.059 0.000 0.982 228 D CA 1.392 55.348 54.000 -0.073 0.000 0.828 228 D CB -0.693 40.101 40.800 -0.011 0.000 0.967 228 D HN 0.548 nan 8.370 nan 0.000 0.464 229 A N 0.796 123.618 122.820 0.005 0.000 1.940 229 A HA -0.146 4.170 4.320 -0.007 0.000 0.219 229 A C 2.517 180.178 177.584 0.128 0.000 1.176 229 A CA 1.207 53.326 52.037 0.136 0.000 0.631 229 A CB -0.653 18.364 19.000 0.028 0.000 0.814 229 A HN 0.157 nan 8.150 nan 0.000 0.446 230 V N 0.765 120.691 119.914 0.020 0.000 2.453 230 V HA -0.242 3.874 4.120 -0.007 0.000 0.247 230 V C 2.412 178.556 176.094 0.083 0.000 1.048 230 V CA 2.001 64.328 62.300 0.044 0.000 1.049 230 V CB -0.972 30.843 31.823 -0.012 0.000 0.672 230 V HN 0.764 nan 8.190 nan 0.000 0.457 231 N N -0.547 118.186 118.700 0.055 0.000 2.084 231 N HA -0.216 4.520 4.740 -0.007 0.000 0.190 231 N C 2.045 177.677 175.510 0.203 0.000 1.030 231 N CA 1.647 54.739 53.050 0.070 0.000 0.849 231 N CB -0.179 38.300 38.487 -0.012 0.000 1.012 231 N HN 0.442 nan 8.380 nan 0.000 0.423 232 Y N 1.697 122.105 120.300 0.181 0.000 2.114 232 Y HA -0.224 4.323 4.550 -0.006 0.000 0.282 232 Y C 2.665 178.673 175.900 0.181 0.000 1.165 232 Y CA 1.807 59.977 58.100 0.117 0.000 1.148 232 Y CB -0.712 37.675 38.460 -0.122 0.000 0.972 232 Y HN 0.296 nan 8.280 nan 0.000 0.504 233 E N 0.287 120.679 120.200 0.320 0.000 2.085 233 E HA -0.231 4.115 4.350 -0.007 0.000 0.194 233 E C 1.941 178.708 176.600 0.279 0.000 0.994 233 E CA 1.614 58.156 56.400 0.237 0.000 0.801 233 E CB -0.063 29.724 29.700 0.145 0.000 0.743 233 E HN 0.430 nan 8.360 nan 0.000 0.453 234 K N -0.056 120.495 120.400 0.251 0.000 2.116 234 K HA -0.049 4.267 4.320 -0.007 0.000 0.203 234 K C 2.272 179.036 176.600 0.273 0.000 1.052 234 K CA 0.714 57.153 56.287 0.254 0.000 0.952 234 K CB 0.061 32.652 32.500 0.152 0.000 0.729 234 K HN -0.010 nan 8.250 nan 0.000 0.446 235 K N 0.555 121.104 120.400 0.249 0.000 2.025 235 K HA -0.004 4.312 4.320 -0.007 0.000 0.207 235 K C 2.085 178.836 176.600 0.251 0.000 1.049 235 K CA 1.080 57.477 56.287 0.183 0.000 0.933 235 K CB -0.127 32.401 32.500 0.045 0.000 0.714 235 K HN 0.127 nan 8.250 nan 0.000 0.438 236 M N -0.238 119.573 119.600 0.353 0.000 2.117 236 M HA -0.151 4.326 4.480 -0.007 0.000 0.262 236 M C 2.207 178.654 176.300 0.245 0.000 1.065 236 M CA 1.327 56.798 55.300 0.285 0.000 1.114 236 M CB -1.055 31.725 32.600 0.301 0.000 1.361 236 M HN 0.069 nan 8.290 nan 0.000 0.408 237 Y N 0.208 120.647 120.300 0.232 0.000 2.224 237 Y HA -0.295 4.251 4.550 -0.007 0.000 0.289 237 Y C 2.563 178.582 175.900 0.198 0.000 1.146 237 Y CA 1.636 59.895 58.100 0.265 0.000 1.182 237 Y CB -0.679 37.970 38.460 0.316 0.000 0.983 237 Y HN 0.285 nan 8.280 nan 0.000 0.524 238 Y N -0.261 120.044 120.300 0.008 0.000 2.163 238 Y HA -0.196 4.350 4.550 -0.007 0.000 0.288 238 Y C 2.220 178.031 175.900 -0.148 0.000 1.136 238 Y CA 1.706 59.750 58.100 -0.093 0.000 1.147 238 Y CB -0.910 37.523 38.460 -0.045 0.000 0.987 238 Y HN 0.189 nan 8.280 nan 0.000 0.509 239 L N 1.234 122.217 121.223 -0.400 0.000 1.989 239 L HA -0.255 4.081 4.340 -0.007 0.000 0.211 239 L C 1.970 178.604 176.870 -0.394 0.000 1.071 239 L CA 2.285 56.855 54.840 -0.449 0.000 0.749 239 L CB -1.099 40.844 42.059 -0.193 0.000 0.890 239 L HN 0.238 nan 8.230 nan 0.000 0.431 240 N N -0.074 118.463 118.700 -0.272 0.000 2.058 240 N HA -0.212 4.524 4.740 -0.007 0.000 0.191 240 N C 1.883 177.172 175.510 -0.369 0.000 1.037 240 N CA 1.602 54.467 53.050 -0.308 0.000 0.848 240 N CB -0.360 37.994 38.487 -0.222 0.000 1.021 240 N HN 0.294 nan 8.380 nan 0.000 0.422 241 K N 0.655 120.834 120.400 -0.368 0.000 2.057 241 K HA 0.053 4.369 4.320 -0.007 0.000 0.206 241 K C 1.596 178.045 176.600 -0.251 0.000 1.050 241 K CA 0.923 57.046 56.287 -0.274 0.000 0.935 241 K CB -0.004 32.190 32.500 -0.510 0.000 0.715 241 K HN 0.028 nan 8.250 nan 0.000 0.439 242 I N -0.413 119.942 120.570 -0.358 0.000 2.834 242 I HA -0.045 4.121 4.170 -0.007 0.000 0.239 242 I C 2.183 178.072 176.117 -0.380 0.000 1.073 242 I CA 0.539 61.643 61.300 -0.327 0.000 1.459 242 I CB -1.173 36.627 38.000 -0.333 0.000 1.288 242 I HN -0.100 nan 8.210 nan 0.000 0.455 243 V N 1.827 121.398 119.914 -0.571 0.000 2.220 243 V HA -0.252 3.864 4.120 -0.007 0.000 0.246 243 V C 2.521 178.202 176.094 -0.689 0.000 1.049 243 V CA 1.871 63.790 62.300 -0.635 0.000 1.003 243 V CB -1.005 30.396 31.823 -0.702 0.000 0.634 243 V HN 0.364 nan 8.190 nan 0.000 0.444 244 R N 0.622 120.777 120.500 -0.575 0.000 2.355 244 R HA -0.078 4.258 4.340 -0.007 0.000 0.219 244 R C 1.285 177.498 176.300 -0.144 0.000 1.107 244 R CA 0.847 56.770 56.100 -0.296 0.000 1.021 244 R CB -0.357 29.830 30.300 -0.189 0.000 0.852 244 R HN 0.531 nan 8.270 nan 0.000 0.475 245 N N 0.461 119.051 118.700 -0.183 0.000 2.235 245 N HA 0.023 4.759 4.740 -0.007 0.000 0.209 245 N C -0.491 174.981 175.510 -0.063 0.000 1.122 245 N CA 0.319 53.312 53.050 -0.096 0.000 0.845 245 N CB 0.545 38.974 38.487 -0.097 0.000 1.004 245 N HN -0.016 nan 8.380 nan 0.000 0.499 246 K N 0.740 121.096 120.400 -0.072 0.000 2.110 246 K HA 0.357 4.673 4.320 -0.007 0.000 0.263 246 K C -0.223 176.389 176.600 0.020 0.000 0.975 246 K CA -0.621 55.639 56.287 -0.045 0.000 0.895 246 K CB 2.250 34.694 32.500 -0.094 0.000 1.060 246 K HN -0.300 nan 8.250 nan 0.000 0.448 247 V N 3.087 123.002 119.914 0.001 0.000 2.294 247 V HA 0.101 4.217 4.120 -0.007 0.000 0.272 247 V C 0.034 176.110 176.094 -0.030 0.000 1.027 247 V CA -0.927 61.384 62.300 0.018 0.000 0.823 247 V CB 1.227 33.062 31.823 0.021 0.000 1.030 247 V HN 0.389 nan 8.190 nan 0.000 0.457 248 V N 6.636 126.504 119.914 -0.075 0.000 2.324 248 V HA -0.022 4.094 4.120 -0.007 0.000 0.244 248 V C 1.610 177.661 176.094 -0.072 0.000 1.144 248 V CA 0.527 62.699 62.300 -0.214 0.000 1.158 248 V CB 0.412 31.856 31.823 -0.632 0.000 1.254 248 V HN 0.861 nan 8.190 nan 0.000 0.492 249 V N 2.405 122.289 119.914 -0.049 0.000 2.720 249 V HA -0.199 3.917 4.120 -0.007 0.000 0.256 249 V C 1.548 177.642 176.094 -0.001 0.000 1.082 249 V CA 2.048 64.342 62.300 -0.011 0.000 1.101 249 V CB -1.300 30.513 31.823 -0.018 0.000 0.693 249 V HN 0.972 nan 8.190 nan 0.000 0.479 250 N N -1.084 117.603 118.700 -0.022 0.000 2.313 250 N HA 0.090 4.826 4.740 -0.007 0.000 0.207 250 N C 0.081 175.640 175.510 0.081 0.000 1.141 250 N CA -0.447 52.607 53.050 0.007 0.000 0.830 250 N CB 0.013 38.492 38.487 -0.013 0.000 1.008 250 N HN 0.522 nan 8.380 nan 0.000 0.481 251 F N 1.831 121.717 119.950 -0.107 0.000 2.308 251 F HA 0.326 4.849 4.527 -0.006 0.000 0.370 251 F C -0.674 175.133 175.800 0.013 0.000 1.100 251 F CA -2.131 55.833 58.000 -0.059 0.000 1.108 251 F CB 0.620 39.553 39.000 -0.112 0.000 1.293 251 F HN -0.022 nan 8.300 nan 0.000 0.478 252 D N 5.359 125.661 120.400 -0.163 0.000 2.352 252 D HA 0.243 4.879 4.640 -0.007 0.000 0.245 252 D C -1.545 174.526 176.300 -0.383 0.000 1.224 252 D CA 0.553 54.432 54.000 -0.202 0.000 0.879 252 D CB 0.064 40.806 40.800 -0.097 0.000 1.057 252 D HN 0.500 nan 8.370 nan 0.000 0.491 253 Y N 3.158 123.094 120.300 -0.607 0.000 2.604 253 Y HA 0.257 4.803 4.550 -0.006 0.000 0.331 253 Y C -2.156 173.538 175.900 -0.343 0.000 1.158 253 Y CA -1.721 56.003 58.100 -0.626 0.000 1.056 253 Y CB 1.446 39.075 38.460 -1.386 0.000 1.330 253 Y HN 0.233 nan 8.280 nan 0.000 0.457 254 P HA -0.151 nan 4.420 nan 0.000 0.217 254 P C -0.797 176.356 177.300 -0.245 0.000 1.148 254 P CA 1.743 64.584 63.100 -0.433 0.000 0.834 254 P CB 0.188 31.555 31.700 -0.555 0.000 0.783 255 N N -1.743 116.894 118.700 -0.104 0.000 2.352 255 N HA 0.164 4.900 4.740 -0.007 0.000 0.291 255 N C 0.178 175.846 175.510 0.263 0.000 1.040 255 N CA -0.401 52.599 53.050 -0.083 0.000 0.864 255 N CB 0.999 39.112 38.487 -0.623 0.000 1.440 255 N HN -0.213 nan 8.380 nan 0.000 0.483 256 Q N 0.749 120.681 119.800 0.221 0.000 2.319 256 Q HA 0.124 4.460 4.340 -0.007 0.000 0.209 256 Q C -0.510 175.684 176.000 0.322 0.000 0.884 256 Q CA 0.080 56.132 55.803 0.414 0.000 0.938 256 Q CB 0.481 29.355 28.738 0.226 0.000 1.098 256 Q HN 0.610 nan 8.270 nan 0.000 0.517 257 E N 0.226 120.591 120.200 0.274 0.000 2.467 257 E HA -0.161 4.185 4.350 -0.007 0.000 0.264 257 E C 0.152 176.916 176.600 0.274 0.000 1.020 257 E CA 0.120 56.682 56.400 0.270 0.000 0.945 257 E CB 0.272 30.182 29.700 0.350 0.000 0.942 257 E HN 0.140 nan 8.360 nan 0.000 0.449 258 Y N 2.981 123.319 120.300 0.064 0.000 2.069 258 Y HA -0.368 4.178 4.550 -0.007 0.000 0.278 258 Y C 1.493 177.416 175.900 0.037 0.000 1.175 258 Y CA 2.484 60.599 58.100 0.025 0.000 1.134 258 Y CB -0.036 38.393 38.460 -0.051 0.000 0.965 258 Y HN 0.635 nan 8.280 nan 0.000 0.498 259 D N -1.149 119.196 120.400 -0.093 0.000 2.190 259 D HA -0.221 4.415 4.640 -0.007 0.000 0.200 259 D C 1.885 177.923 176.300 -0.436 0.000 0.992 259 D CA 1.731 55.426 54.000 -0.508 0.000 0.854 259 D CB -0.502 39.614 40.800 -1.139 0.000 0.936 259 D HN 0.505 nan 8.370 nan 0.000 0.462 260 Y N -0.936 119.361 120.300 -0.005 0.000 2.286 260 Y HA -0.038 4.508 4.550 -0.006 0.000 0.293 260 Y C 2.039 177.952 175.900 0.021 0.000 1.124 260 Y CA 0.324 58.555 58.100 0.218 0.000 1.178 260 Y CB -0.392 38.321 38.460 0.421 0.000 1.010 260 Y HN -0.063 nan 8.280 nan 0.000 0.536 261 F N 0.034 119.799 119.950 -0.309 0.000 2.146 261 F HA -0.208 4.316 4.527 -0.006 0.000 0.298 261 F C 2.600 178.133 175.800 -0.443 0.000 1.096 261 F CA 1.987 59.417 58.000 -0.950 0.000 1.275 261 F CB -0.792 37.588 39.000 -1.034 0.000 1.008 261 F HN 0.193 nan 8.300 nan 0.000 0.480 262 H N -0.561 118.110 119.070 -0.664 0.000 2.363 262 H HA -0.176 4.376 4.556 -0.007 0.000 0.301 262 H C 2.384 177.527 175.328 -0.309 0.000 1.074 262 H CA 1.324 56.988 56.048 -0.641 0.000 1.354 262 H CB -0.092 29.252 29.762 -0.697 0.000 1.397 262 H HN 0.425 nan 8.280 nan 0.000 0.516 263 M N 0.056 119.552 119.600 -0.174 0.000 2.159 263 M HA -0.241 4.235 4.480 -0.007 0.000 0.263 263 M C 2.032 178.317 176.300 -0.026 0.000 1.063 263 M CA 1.712 56.960 55.300 -0.086 0.000 1.110 263 M CB -0.377 32.295 32.600 0.120 0.000 1.374 263 M HN 0.350 nan 8.290 nan 0.000 0.411 264 Y N 0.618 120.838 120.300 -0.134 0.000 2.165 264 Y HA -0.268 4.278 4.550 -0.007 0.000 0.286 264 Y C 1.500 177.283 175.900 -0.195 0.000 1.155 264 Y CA 2.165 60.166 58.100 -0.165 0.000 1.164 264 Y CB -0.566 37.797 38.460 -0.161 0.000 0.978 264 Y HN 0.271 nan 8.280 nan 0.000 0.513 265 F N -0.689 119.216 119.950 -0.074 0.000 2.365 265 F HA -0.191 4.332 4.527 -0.007 0.000 0.300 265 F C 2.204 177.942 175.800 -0.103 0.000 1.090 265 F CA 1.262 59.203 58.000 -0.098 0.000 1.408 265 F CB -0.426 38.457 39.000 -0.195 0.000 1.060 265 F HN 0.113 nan 8.300 nan 0.000 0.534 266 M N -0.971 118.605 119.600 -0.040 0.000 2.216 266 M HA -0.104 4.372 4.480 -0.007 0.000 0.264 266 M C 2.156 178.498 176.300 0.070 0.000 1.080 266 M CA 1.356 56.620 55.300 -0.059 0.000 1.153 266 M CB -0.605 31.827 32.600 -0.281 0.000 1.356 266 M HN 0.072 nan 8.290 nan 0.000 0.432 267 L N 0.535 121.718 121.223 -0.067 0.000 2.191 267 L HA -0.176 4.160 4.340 -0.007 0.000 0.212 267 L C 2.653 179.399 176.870 -0.206 0.000 1.103 267 L CA 1.129 55.900 54.840 -0.115 0.000 0.769 267 L CB -0.776 41.200 42.059 -0.139 0.000 0.908 267 L HN 0.407 nan 8.230 nan 0.000 0.438 268 R N 0.080 120.395 120.500 -0.308 0.000 2.237 268 R HA -0.110 4.226 4.340 -0.007 0.000 0.219 268 R C 1.785 177.959 176.300 -0.210 0.000 1.080 268 R CA 1.568 57.459 56.100 -0.347 0.000 0.995 268 R CB -0.877 29.146 30.300 -0.461 0.000 0.875 268 R HN 0.376 nan 8.270 nan 0.000 0.462 269 T N -2.129 112.360 114.554 -0.108 0.000 3.100 269 T HA 0.204 4.550 4.350 -0.007 0.000 0.253 269 T C 0.725 175.223 174.700 -0.336 0.000 1.118 269 T CA -0.320 61.704 62.100 -0.126 0.000 1.058 269 T CB 0.142 69.053 68.868 0.072 0.000 0.953 269 T HN -0.014 nan 8.240 nan 0.000 0.515 270 V N 2.452 122.219 119.914 -0.246 0.000 2.614 270 V HA 0.285 4.401 4.120 -0.007 0.000 0.291 270 V C -0.344 175.556 176.094 -0.323 0.000 1.049 270 V CA -0.983 61.191 62.300 -0.211 0.000 1.038 270 V CB -0.167 31.608 31.823 -0.080 0.000 0.980 270 V HN 0.401 nan 8.190 nan 0.000 0.481 271 Y N 2.486 122.891 120.300 0.175 0.000 2.299 271 Y HA 0.514 5.059 4.550 -0.007 0.000 0.326 271 Y C 0.528 176.525 175.900 0.163 0.000 1.164 271 Y CA -0.309 57.879 58.100 0.146 0.000 1.234 271 Y CB 1.063 39.602 38.460 0.131 0.000 1.219 271 Y HN 0.552 nan 8.280 nan 0.000 0.497 272 C N 2.124 121.565 119.300 0.234 0.000 2.889 272 C HA 0.277 4.734 4.460 -0.007 0.000 0.307 272 C C 1.299 176.356 174.990 0.112 0.000 1.251 272 C CA -0.851 58.279 59.018 0.188 0.000 1.593 272 C CB 1.930 29.825 27.740 0.259 0.000 2.104 272 C HN 0.911 nan 8.230 nan 0.000 0.476 273 N N 0.723 119.448 118.700 0.042 0.000 2.173 273 N HA -0.015 4.721 4.740 -0.007 0.000 0.184 273 N C 0.481 175.954 175.510 -0.062 0.000 1.025 273 N CA 0.794 53.838 53.050 -0.010 0.000 0.852 273 N CB -0.046 38.425 38.487 -0.027 0.000 0.998 273 N HN 0.605 nan 8.380 nan 0.000 0.427 274 K N 1.165 121.484 120.400 -0.136 0.000 2.382 274 K HA 0.059 4.375 4.320 -0.007 0.000 0.275 274 K C -0.631 175.717 176.600 -0.420 0.000 1.009 274 K CA 0.365 56.422 56.287 -0.383 0.000 0.970 274 K CB 0.524 32.602 32.500 -0.703 0.000 0.934 274 K HN -0.095 nan 8.250 nan 0.000 0.479 275 T N 4.411 118.696 114.554 -0.448 0.000 2.799 275 T HA 0.397 4.743 4.350 -0.007 0.000 0.286 275 T C -0.819 173.595 174.700 -0.476 0.000 0.973 275 T CA -0.318 61.622 62.100 -0.268 0.000 1.035 275 T CB 0.187 68.972 68.868 -0.139 0.000 0.932 275 T HN 0.287 nan 8.240 nan 0.000 0.469 276 F N 3.214 123.116 119.950 -0.080 0.000 2.538 276 F HA 0.417 4.940 4.527 -0.006 0.000 0.325 276 F C -0.945 174.836 175.800 -0.032 0.000 1.066 276 F CA -2.183 55.777 58.000 -0.066 0.000 0.946 276 F CB 1.295 40.249 39.000 -0.077 0.000 1.199 276 F HN 0.377 nan 8.300 nan 0.000 0.473 277 P HA 0.032 nan 4.420 nan 0.000 0.227 277 P C -0.098 177.260 177.300 0.098 0.000 1.161 277 P CA 0.816 63.972 63.100 0.094 0.000 0.788 277 P CB 0.355 32.099 31.700 0.072 0.000 0.822 278 T N -5.803 108.825 114.554 0.125 0.000 2.853 278 T HA 0.314 4.660 4.350 -0.007 0.000 0.311 278 T C 0.769 175.502 174.700 0.054 0.000 1.307 278 T CA -0.392 61.760 62.100 0.087 0.000 1.019 278 T CB 1.316 70.236 68.868 0.086 0.000 1.264 278 T HN -0.319 nan 8.240 nan 0.000 0.497 279 T N 0.622 115.192 114.554 0.028 0.000 2.788 279 T HA -0.046 4.300 4.350 -0.007 0.000 0.268 279 T C 1.790 176.452 174.700 -0.064 0.000 1.044 279 T CA 1.458 63.522 62.100 -0.059 0.000 1.139 279 T CB -0.314 68.523 68.868 -0.052 0.000 0.867 279 T HN 0.708 nan 8.240 nan 0.000 0.454 280 K N 1.003 121.472 120.400 0.114 0.000 2.103 280 K HA -0.086 4.230 4.320 -0.007 0.000 0.207 280 K C 2.428 179.097 176.600 0.114 0.000 1.048 280 K CA 1.321 57.751 56.287 0.239 0.000 0.930 280 K CB -0.268 32.382 32.500 0.249 0.000 0.716 280 K HN 0.308 nan 8.250 nan 0.000 0.444 281 A N 1.434 124.283 122.820 0.048 0.000 1.930 281 A HA -0.164 4.152 4.320 -0.007 0.000 0.217 281 A C 2.024 179.444 177.584 -0.273 0.000 1.175 281 A CA 1.582 53.646 52.037 0.045 0.000 0.627 281 A CB -0.392 18.731 19.000 0.206 0.000 0.815 281 A HN 0.370 nan 8.150 nan 0.000 0.443 282 K N -0.133 119.875 120.400 -0.654 0.000 2.026 282 K HA -0.090 4.226 4.320 -0.007 0.000 0.208 282 K C 1.810 178.096 176.600 -0.522 0.000 1.048 282 K CA 1.640 57.140 56.287 -1.313 0.000 0.929 282 K CB -0.271 31.655 32.500 -0.956 0.000 0.713 282 K HN 0.211 nan 8.250 nan 0.000 0.439 283 V N 1.871 121.599 119.914 -0.310 0.000 2.261 283 V HA -0.265 3.851 4.120 -0.007 0.000 0.246 283 V C 2.415 178.545 176.094 0.059 0.000 1.047 283 V CA 1.673 63.869 62.300 -0.174 0.000 1.015 283 V CB -0.402 31.179 31.823 -0.403 0.000 0.642 283 V HN 0.345 nan 8.190 nan 0.000 0.446 284 L N -1.192 120.123 121.223 0.153 0.000 2.043 284 L HA -0.240 4.096 4.340 -0.007 0.000 0.212 284 L C 2.349 179.284 176.870 0.108 0.000 1.075 284 L CA 2.076 57.004 54.840 0.146 0.000 0.752 284 L CB -0.491 41.604 42.059 0.060 0.000 0.891 284 L HN 0.411 nan 8.230 nan 0.000 0.432 285 F N 0.191 120.112 119.950 -0.048 0.000 2.075 285 F HA -0.242 4.281 4.527 -0.007 0.000 0.297 285 F C 2.186 178.009 175.800 0.038 0.000 1.113 285 F CA 1.591 59.603 58.000 0.021 0.000 1.218 285 F CB -0.225 38.805 39.000 0.050 0.000 0.984 285 F HN -0.131 nan 8.300 nan 0.000 0.472 286 L N 0.120 121.490 121.223 0.246 0.000 2.079 286 L HA -0.250 4.086 4.340 -0.007 0.000 0.210 286 L C 2.705 179.599 176.870 0.039 0.000 1.081 286 L CA 1.757 56.691 54.840 0.156 0.000 0.752 286 L CB -0.812 41.313 42.059 0.111 0.000 0.896 286 L HN 0.344 nan 8.230 nan 0.000 0.433 287 Q N -0.143 119.676 119.800 0.031 0.000 2.046 287 Q HA -0.251 4.085 4.340 -0.007 0.000 0.200 287 Q C 2.224 178.200 176.000 -0.040 0.000 0.975 287 Q CA 1.586 57.394 55.803 0.008 0.000 0.836 287 Q CB -0.145 28.609 28.738 0.027 0.000 0.896 287 Q HN 0.475 nan 8.270 nan 0.000 0.428 288 Q N 0.329 120.083 119.800 -0.077 0.000 2.061 288 Q HA -0.176 4.160 4.340 -0.007 0.000 0.204 288 Q C 2.059 178.046 176.000 -0.021 0.000 0.984 288 Q CA 2.160 57.918 55.803 -0.076 0.000 0.846 288 Q CB -0.549 28.124 28.738 -0.108 0.000 0.902 288 Q HN 0.306 nan 8.270 nan 0.000 0.421 289 S N -0.007 115.631 115.700 -0.104 0.000 2.359 289 S HA -0.136 4.330 4.470 -0.007 0.000 0.224 289 S C 2.162 176.851 174.600 0.148 0.000 1.035 289 S CA 1.411 59.600 58.200 -0.018 0.000 1.018 289 S CB -0.332 62.805 63.200 -0.105 0.000 0.876 289 S HN 0.473 nan 8.310 nan 0.000 0.448 290 I N 0.076 120.667 120.570 0.035 0.000 2.179 290 I HA -0.122 4.044 4.170 -0.007 0.000 0.242 290 I C 1.990 178.160 176.117 0.089 0.000 1.088 290 I CA 1.217 62.419 61.300 -0.163 0.000 1.357 290 I CB -0.333 37.529 38.000 -0.231 0.000 1.051 290 I HN 0.285 nan 8.210 nan 0.000 0.409 291 F N 0.761 120.666 119.950 -0.075 0.000 2.146 291 F HA -0.179 4.344 4.527 -0.006 0.000 0.298 291 F C 2.692 178.491 175.800 -0.003 0.000 1.096 291 F CA 1.450 59.429 58.000 -0.035 0.000 1.275 291 F CB -0.737 38.258 39.000 -0.008 0.000 1.008 291 F HN -0.050 nan 8.300 nan 0.000 0.480 292 R N -0.302 120.317 120.500 0.199 0.000 2.073 292 R HA -0.232 4.104 4.340 -0.007 0.000 0.234 292 R C 2.304 178.650 176.300 0.078 0.000 1.134 292 R CA 1.724 57.892 56.100 0.113 0.000 0.952 292 R CB -0.953 29.400 30.300 0.089 0.000 0.850 292 R HN 0.243 nan 8.270 nan 0.000 0.433 293 F N 0.894 120.854 119.950 0.017 0.000 2.095 293 F HA -0.121 4.402 4.527 -0.007 0.000 0.298 293 F C 1.478 177.217 175.800 -0.101 0.000 1.104 293 F CA 1.575 59.582 58.000 0.013 0.000 1.232 293 F CB -0.039 39.056 39.000 0.159 0.000 0.987 293 F HN 0.023 nan 8.300 nan 0.000 0.475 294 L N 0.169 121.383 121.223 -0.016 0.000 2.599 294 L HA -0.026 4.310 4.340 -0.007 0.000 0.230 294 L C 0.906 177.504 176.870 -0.453 0.000 1.141 294 L CA 0.767 55.448 54.840 -0.265 0.000 0.877 294 L CB -0.931 41.016 42.059 -0.187 0.000 1.009 294 L HN 0.398 nan 8.230 nan 0.000 0.447 295 N N 0.892 119.444 118.700 -0.247 0.000 2.780 295 N HA -0.194 4.542 4.740 -0.007 0.000 0.248 295 N C -0.258 175.281 175.510 0.048 0.000 1.102 295 N CA -0.152 52.821 53.050 -0.127 0.000 0.697 295 N CB -0.609 37.746 38.487 -0.219 0.000 1.028 295 N HN 0.291 nan 8.380 nan 0.000 0.554 296 I N 1.343 121.920 120.570 0.012 0.000 2.321 296 I HA 0.348 4.514 4.170 -0.007 0.000 0.291 296 I C -1.629 174.596 176.117 0.181 0.000 0.998 296 I CA -1.810 59.510 61.300 0.033 0.000 1.227 296 I CB 1.214 38.981 38.000 -0.389 0.000 1.368 296 I HN 0.017 nan 8.210 nan 0.000 0.466 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.206 63.100 0.177 0.000 0.800 297 P CB 0.000 31.776 31.700 0.126 0.000 0.726