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 3er9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVSLDKPF MYFEEIDNEL DYEPESXXXX XXKLPYQGQL KLLLGELFFL DATA SEQUENCE SKLQRHGILD GATVVYIGSA PGTHIRYLRD HFYNLGVIIK WMLIDGRHHD DATA SEQUENCE PILNGLRDVT LVTRFVDEEY LRSIKKQLHP SKIILISDVA SXXXGNEPST 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 D N 3.074 123.467 120.400 -0.013 0.000 2.994 2 D HA 0.339 4.935 4.640 -0.073 0.000 0.240 2 D C -0.804 175.484 176.300 -0.021 0.000 1.195 2 D CA 0.348 54.336 54.000 -0.019 0.000 0.957 2 D CB -0.048 40.741 40.800 -0.018 0.000 1.105 2 D HN 0.333 nan 8.370 nan 0.000 0.477 3 V N -2.188 117.712 119.914 -0.022 0.000 2.919 3 V HA 0.816 4.892 4.120 -0.073 0.000 0.316 3 V C -0.158 175.914 176.094 -0.036 0.000 1.077 3 V CA -0.787 61.496 62.300 -0.027 0.000 0.977 3 V CB 2.455 34.264 31.823 -0.024 0.000 1.039 3 V HN -0.087 nan 8.190 nan 0.000 0.441 4 V N 1.827 121.711 119.914 -0.051 0.000 3.204 4 V HA 0.822 4.898 4.120 -0.073 0.000 0.298 4 V C -0.586 175.452 176.094 -0.093 0.000 1.328 4 V CA 0.415 62.678 62.300 -0.061 0.000 1.035 4 V CB 2.786 34.572 31.823 -0.062 0.000 1.095 4 V HN 1.686 nan 8.190 nan 0.000 0.442 5 S N 5.564 121.212 115.700 -0.086 0.000 2.519 5 S HA 0.868 5.295 4.470 -0.073 0.000 0.309 5 S C -1.173 173.360 174.600 -0.111 0.000 1.100 5 S CA -0.660 57.474 58.200 -0.110 0.000 1.059 5 S CB 1.255 64.416 63.200 -0.063 0.000 1.008 5 S HN 0.733 nan 8.310 nan 0.000 0.478 6 L N 2.365 123.486 121.223 -0.171 0.000 2.370 6 L HA 0.521 4.818 4.340 -0.073 0.000 0.266 6 L C 0.313 177.184 176.870 0.001 0.000 1.002 6 L CA -0.967 53.813 54.840 -0.099 0.000 0.818 6 L CB 1.878 43.883 42.059 -0.089 0.000 1.325 6 L HN 0.611 nan 8.230 nan 0.000 0.418 7 D N 1.251 121.660 120.400 0.015 0.000 2.149 7 D HA -0.043 4.553 4.640 -0.073 0.000 0.201 7 D C 0.183 176.535 176.300 0.087 0.000 0.972 7 D CA 1.353 55.392 54.000 0.065 0.000 0.835 7 D CB 0.425 41.243 40.800 0.031 0.000 0.966 7 D HN 0.548 nan 8.370 nan 0.000 0.476 8 K N -0.709 119.628 120.400 -0.105 0.000 2.642 8 K HA 0.366 4.643 4.320 -0.073 0.000 0.290 8 K C -3.215 172.921 176.600 -0.774 0.000 1.006 8 K CA -1.275 54.592 56.287 -0.701 0.000 0.869 8 K CB 1.910 34.021 32.500 -0.647 0.000 1.499 8 K HN -0.281 nan 8.250 nan 0.000 0.403 9 P HA 0.253 nan 4.420 nan 0.000 0.279 9 P C -0.852 175.980 177.300 -0.779 0.000 1.276 9 P CA -0.486 62.034 63.100 -0.968 0.000 0.801 9 P CB 0.269 31.156 31.700 -1.354 0.000 1.127 10 F N 0.680 120.452 119.950 -0.296 0.000 2.438 10 F HA 0.157 4.639 4.527 -0.076 0.000 0.360 10 F C 1.882 177.434 175.800 -0.413 0.000 1.118 10 F CA -0.059 57.792 58.000 -0.247 0.000 1.164 10 F CB 0.060 38.979 39.000 -0.134 0.000 1.131 10 F HN 0.047 nan 8.300 nan 0.000 0.527 11 M N 2.446 121.933 119.600 -0.188 0.000 2.394 11 M HA 0.055 4.491 4.480 -0.073 0.000 0.266 11 M C -0.411 175.563 176.300 -0.543 0.000 1.098 11 M CA 0.940 55.998 55.300 -0.403 0.000 1.149 11 M CB -0.339 31.992 32.600 -0.448 0.000 1.369 11 M HN 0.375 nan 8.290 nan 0.000 0.450 12 Y N -2.182 118.207 120.300 0.150 0.000 2.545 12 Y HA 0.227 4.727 4.550 -0.084 0.000 0.348 12 Y C 0.816 176.830 175.900 0.190 0.000 1.002 12 Y CA -1.362 56.854 58.100 0.194 0.000 1.039 12 Y CB 0.668 39.236 38.460 0.179 0.000 1.271 12 Y HN -0.068 nan 8.280 nan 0.000 0.467 13 F N 1.545 121.654 119.950 0.265 0.000 2.087 13 F HA -0.276 4.206 4.527 -0.075 0.000 0.299 13 F C 2.247 178.095 175.800 0.079 0.000 1.100 13 F CA 2.483 60.580 58.000 0.163 0.000 1.226 13 F CB 0.013 39.154 39.000 0.234 0.000 0.983 13 F HN 0.770 nan 8.300 nan 0.000 0.479 14 E N 0.057 120.354 120.200 0.162 0.000 2.333 14 E HA -0.258 4.048 4.350 -0.073 0.000 0.200 14 E C 1.646 178.207 176.600 -0.065 0.000 1.010 14 E CA 1.568 57.979 56.400 0.019 0.000 0.841 14 E CB -0.256 29.516 29.700 0.120 0.000 0.757 14 E HN 0.687 nan 8.360 nan 0.000 0.508 15 E N 0.019 120.212 120.200 -0.012 0.000 2.318 15 E HA 0.073 4.380 4.350 -0.073 0.000 0.193 15 E C 0.370 176.856 176.600 -0.189 0.000 0.998 15 E CA -0.183 56.244 56.400 0.045 0.000 0.859 15 E CB 0.215 30.071 29.700 0.260 0.000 0.812 15 E HN 0.300 nan 8.360 nan 0.000 0.492 16 I N 3.636 123.876 120.570 -0.549 0.000 2.742 16 I HA -0.108 4.018 4.170 -0.073 0.000 0.287 16 I C 0.500 176.256 176.117 -0.601 0.000 1.186 16 I CA 0.131 60.837 61.300 -0.991 0.000 1.417 16 I CB 0.262 37.788 38.000 -0.790 0.000 1.377 16 I HN 0.084 nan 8.210 nan 0.000 0.556 17 D N 4.304 124.403 120.400 -0.500 0.000 2.358 17 D HA 0.091 4.687 4.640 -0.073 0.000 0.224 17 D C 0.132 176.241 176.300 -0.318 0.000 1.123 17 D CA -0.065 53.782 54.000 -0.254 0.000 0.833 17 D CB 0.099 40.867 40.800 -0.052 0.000 0.946 17 D HN 0.383 nan 8.370 nan 0.000 0.505 18 N N -0.006 118.387 118.700 -0.512 0.000 2.825 18 N HA 0.234 4.930 4.740 -0.073 0.000 0.253 18 N C -1.552 173.522 175.510 -0.727 0.000 1.426 18 N CA -0.421 52.175 53.050 -0.757 0.000 0.851 18 N CB 2.331 40.040 38.487 -1.297 0.000 1.470 18 N HN 0.234 nan 8.380 nan 0.000 0.517 19 E N 0.207 120.078 120.200 -0.548 0.000 2.445 19 E HA 0.744 5.050 4.350 -0.073 0.000 0.273 19 E C -1.325 175.234 176.600 -0.068 0.000 0.961 19 E CA -0.874 55.405 56.400 -0.202 0.000 0.807 19 E CB 2.633 32.275 29.700 -0.098 0.000 1.362 19 E HN 0.368 nan 8.360 nan 0.000 0.453 20 L N 1.095 122.404 121.223 0.143 0.000 2.641 20 L HA 0.276 4.573 4.340 -0.073 0.000 0.261 20 L C -1.757 175.287 176.870 0.289 0.000 0.926 20 L CA -0.868 54.114 54.840 0.236 0.000 0.917 20 L CB 2.041 44.320 42.059 0.367 0.000 1.361 20 L HN 0.648 nan 8.230 nan 0.000 0.417 21 D N 3.560 124.053 120.400 0.155 0.000 2.450 21 D HA -0.006 4.590 4.640 -0.073 0.000 0.247 21 D C -0.407 175.835 176.300 -0.096 0.000 1.162 21 D CA 0.397 54.435 54.000 0.062 0.000 0.879 21 D CB 0.665 41.474 40.800 0.015 0.000 1.163 21 D HN 0.313 nan 8.370 nan 0.000 0.472 22 Y N 2.101 122.196 120.300 -0.341 0.000 2.810 22 Y HA -0.108 4.399 4.550 -0.072 0.000 0.332 22 Y C 0.305 175.766 175.900 -0.731 0.000 1.243 22 Y CA 0.673 58.264 58.100 -0.848 0.000 1.537 22 Y CB 0.411 38.599 38.460 -0.453 0.000 1.265 22 Y HN 0.267 nan 8.280 nan 0.000 0.572 23 E N 8.352 127.507 120.200 -1.741 0.000 2.186 23 E HA 0.184 4.490 4.350 -0.073 0.000 0.255 23 E C -2.146 173.783 176.600 -1.118 0.000 0.881 23 E CA -1.919 53.902 56.400 -0.966 0.000 0.752 23 E CB 1.533 30.959 29.700 -0.457 0.000 1.176 23 E HN 0.527 nan 8.360 nan 0.000 0.421 24 P HA -0.184 nan 4.420 nan 0.000 0.223 24 P C 0.438 177.544 177.300 -0.324 0.000 1.144 24 P CA 1.007 63.843 63.100 -0.440 0.000 0.783 24 P CB 0.307 31.910 31.700 -0.162 0.000 0.771 25 E N -0.356 119.663 120.200 -0.301 0.000 2.331 25 E HA -0.106 4.201 4.350 -0.073 0.000 0.199 25 E C 1.097 177.562 176.600 -0.224 0.000 1.008 25 E CA 0.735 57.014 56.400 -0.201 0.000 0.843 25 E CB -0.660 28.949 29.700 -0.152 0.000 0.761 25 E HN 0.403 nan 8.360 nan 0.000 0.507 34 L N 4.283 125.533 121.223 0.046 0.000 2.329 34 L HA 0.546 4.842 4.340 -0.073 0.000 0.279 34 L C -2.279 174.557 176.870 -0.058 0.000 1.014 34 L CA -2.227 52.614 54.840 0.001 0.000 0.814 34 L CB 1.610 43.643 42.059 -0.044 0.000 1.257 34 L HN 0.042 nan 8.230 nan 0.000 0.424 35 P HA -0.041 nan 4.420 nan 0.000 0.268 35 P C -0.793 176.459 177.300 -0.081 0.000 1.205 35 P CA 0.164 63.178 63.100 -0.143 0.000 0.771 35 P CB 0.276 31.922 31.700 -0.090 0.000 0.858 36 Y N -0.865 119.379 120.300 -0.094 0.000 3.589 36 Y HA -0.237 4.269 4.550 -0.073 0.000 0.218 36 Y C 1.907 177.721 175.900 -0.144 0.000 1.234 36 Y CA 1.171 59.208 58.100 -0.106 0.000 1.576 36 Y CB -2.834 35.550 38.460 -0.126 0.000 1.487 36 Y HN 0.465 nan 8.280 nan 0.000 0.616 37 Q N 0.133 119.912 119.800 -0.035 0.000 2.224 37 Q HA -0.082 4.214 4.340 -0.073 0.000 0.203 37 Q C 2.398 178.384 176.000 -0.024 0.000 0.970 37 Q CA 1.410 57.175 55.803 -0.064 0.000 0.865 37 Q CB -0.279 28.454 28.738 -0.009 0.000 0.922 37 Q HN 0.713 nan 8.270 nan 0.000 0.445 38 G N 0.176 108.981 108.800 0.008 0.000 2.402 38 G HA2 -0.248 3.668 3.960 -0.073 0.000 0.216 38 G HA3 -0.248 3.668 3.960 -0.073 0.000 0.216 38 G C 1.347 176.238 174.900 -0.015 0.000 1.162 38 G CA 0.391 45.501 45.100 0.016 0.000 0.777 38 G HN 0.257 nan 8.290 nan 0.000 0.539 39 Q N -0.356 119.450 119.800 0.010 0.000 2.167 39 Q HA 0.014 4.310 4.340 -0.073 0.000 0.202 39 Q C 2.554 178.488 176.000 -0.110 0.000 0.970 39 Q CA 0.631 56.420 55.803 -0.024 0.000 0.855 39 Q CB -0.440 28.353 28.738 0.092 0.000 0.911 39 Q HN 0.478 nan 8.270 nan 0.000 0.438 40 L N 1.480 122.629 121.223 -0.124 0.000 2.017 40 L HA -0.146 4.150 4.340 -0.073 0.000 0.208 40 L C 2.321 179.115 176.870 -0.127 0.000 1.073 40 L CA 1.909 56.625 54.840 -0.206 0.000 0.745 40 L CB -0.557 41.254 42.059 -0.412 0.000 0.894 40 L HN 0.054 nan 8.230 nan 0.000 0.432 41 K N -0.548 119.815 120.400 -0.062 0.000 2.032 41 K HA -0.202 4.074 4.320 -0.073 0.000 0.209 41 K C 2.096 178.675 176.600 -0.035 0.000 1.048 41 K CA 2.109 58.400 56.287 0.007 0.000 0.927 41 K CB -0.280 32.241 32.500 0.035 0.000 0.712 41 K HN 0.436 nan 8.250 nan 0.000 0.441 42 L N 0.900 122.045 121.223 -0.129 0.000 2.027 42 L HA -0.158 4.138 4.340 -0.073 0.000 0.206 42 L C 2.616 179.397 176.870 -0.149 0.000 1.074 42 L CA 0.703 55.421 54.840 -0.203 0.000 0.745 42 L CB -0.402 41.344 42.059 -0.521 0.000 0.898 42 L HN 0.289 nan 8.230 nan 0.000 0.433 43 L N -0.096 121.013 121.223 -0.191 0.000 1.990 43 L HA -0.282 4.014 4.340 -0.073 0.000 0.213 43 L C 2.569 179.502 176.870 0.106 0.000 1.072 43 L CA 1.571 56.458 54.840 0.078 0.000 0.755 43 L CB -0.157 41.908 42.059 0.010 0.000 0.889 43 L HN 0.194 nan 8.230 nan 0.000 0.432 44 L N -0.680 120.565 121.223 0.036 0.000 2.012 44 L HA -0.183 4.113 4.340 -0.073 0.000 0.210 44 L C 2.642 179.599 176.870 0.144 0.000 1.073 44 L CA 1.506 56.383 54.840 0.062 0.000 0.748 44 L CB -1.386 40.680 42.059 0.012 0.000 0.891 44 L HN 0.435 nan 8.230 nan 0.000 0.431 45 G N -0.535 108.343 108.800 0.130 0.000 2.418 45 G HA2 -0.224 3.692 3.960 -0.073 0.000 0.217 45 G HA3 -0.224 3.692 3.960 -0.073 0.000 0.217 45 G C 1.445 176.560 174.900 0.358 0.000 1.158 45 G CA 0.593 45.818 45.100 0.209 0.000 0.771 45 G HN 0.416 nan 8.290 nan 0.000 0.545 46 E N -0.331 120.078 120.200 0.349 0.000 2.158 46 E HA 0.123 4.430 4.350 -0.073 0.000 0.191 46 E C 2.392 179.297 176.600 0.510 0.000 0.982 46 E CA -0.028 56.654 56.400 0.471 0.000 0.823 46 E CB -0.100 29.911 29.700 0.519 0.000 0.766 46 E HN 0.308 nan 8.360 nan 0.000 0.468 47 L N 0.258 121.736 121.223 0.425 0.000 2.056 47 L HA -0.149 4.148 4.340 -0.073 0.000 0.207 47 L C 2.243 179.348 176.870 0.392 0.000 1.078 47 L CA 1.033 56.106 54.840 0.388 0.000 0.749 47 L CB -0.141 42.038 42.059 0.201 0.000 0.901 47 L HN 0.176 nan 8.230 nan 0.000 0.433 48 F N 0.035 120.123 119.950 0.230 0.000 2.084 48 F HA -0.305 4.194 4.527 -0.046 0.000 0.296 48 F C 2.272 178.244 175.800 0.287 0.000 1.111 48 F CA 1.679 59.803 58.000 0.206 0.000 1.224 48 F CB -0.633 38.458 39.000 0.151 0.000 0.991 48 F HN 0.086 nan 8.300 nan 0.000 0.471 49 F N 0.646 120.701 119.950 0.176 0.000 2.069 49 F HA -0.209 4.310 4.527 -0.014 0.000 0.298 49 F C 1.899 177.726 175.800 0.045 0.000 1.113 49 F CA 1.613 59.652 58.000 0.065 0.000 1.214 49 F CB -0.975 38.123 39.000 0.164 0.000 0.978 49 F HN -0.026 nan 8.300 nan 0.000 0.474 50 L N 0.141 121.346 121.223 -0.031 0.000 2.083 50 L HA -0.170 4.126 4.340 -0.073 0.000 0.209 50 L C 2.603 179.472 176.870 -0.001 0.000 1.083 50 L CA 1.771 56.510 54.840 -0.167 0.000 0.752 50 L CB -1.662 40.447 42.059 0.083 0.000 0.899 50 L HN 0.169 nan 8.230 nan 0.000 0.433 51 S N -0.910 114.942 115.700 0.253 0.000 2.383 51 S HA -0.194 4.232 4.470 -0.073 0.000 0.227 51 S C 1.954 176.625 174.600 0.119 0.000 1.026 51 S CA 1.073 59.467 58.200 0.324 0.000 0.981 51 S CB -0.094 63.267 63.200 0.269 0.000 0.818 51 S HN 0.399 nan 8.310 nan 0.000 0.472 52 K N 1.335 121.684 120.400 -0.085 0.000 2.063 52 K HA -0.053 4.223 4.320 -0.073 0.000 0.208 52 K C 1.887 178.496 176.600 0.016 0.000 1.048 52 K CA 1.133 57.380 56.287 -0.068 0.000 0.928 52 K CB -0.263 32.106 32.500 -0.218 0.000 0.713 52 K HN 0.305 nan 8.250 nan 0.000 0.442 53 L N 0.698 121.816 121.223 -0.176 0.000 2.141 53 L HA -0.161 4.135 4.340 -0.073 0.000 0.209 53 L C 2.841 179.655 176.870 -0.093 0.000 1.094 53 L CA 1.161 55.889 54.840 -0.187 0.000 0.763 53 L CB -0.514 41.297 42.059 -0.414 0.000 0.908 53 L HN 0.442 nan 8.230 nan 0.000 0.437 54 Q N 0.848 120.618 119.800 -0.050 0.000 2.016 54 Q HA -0.252 4.044 4.340 -0.073 0.000 0.200 54 Q C 2.389 178.385 176.000 -0.008 0.000 0.978 54 Q CA 1.556 57.351 55.803 -0.013 0.000 0.833 54 Q CB -0.013 28.817 28.738 0.154 0.000 0.895 54 Q HN 0.334 nan 8.270 nan 0.000 0.427 55 R N -0.593 119.973 120.500 0.110 0.000 2.103 55 R HA -0.177 4.119 4.340 -0.073 0.000 0.242 55 R C 1.296 177.462 176.300 -0.222 0.000 1.142 55 R CA 1.792 57.913 56.100 0.036 0.000 0.960 55 R CB -0.208 30.152 30.300 0.101 0.000 0.858 55 R HN 0.465 nan 8.270 nan 0.000 0.439 56 H N -1.287 117.781 119.070 -0.004 0.000 2.538 56 H HA 0.142 4.652 4.556 -0.076 0.000 0.286 56 H C 0.867 176.167 175.328 -0.047 0.000 1.035 56 H CA 0.675 56.709 56.048 -0.024 0.000 1.169 56 H CB 0.740 30.485 29.762 -0.030 0.000 1.417 56 H HN 0.632 nan 8.280 nan 0.000 0.567 57 G N 1.372 110.159 108.800 -0.023 0.000 2.166 57 G HA2 -0.310 3.607 3.960 -0.073 0.000 0.260 57 G HA3 -0.310 3.607 3.960 -0.073 0.000 0.260 57 G C 1.142 176.010 174.900 -0.053 0.000 0.986 57 G CA 0.663 45.734 45.100 -0.048 0.000 0.683 57 G HN 0.476 nan 8.290 nan 0.000 0.527 58 I N -0.823 119.716 120.570 -0.052 0.000 2.480 58 I HA 0.067 4.193 4.170 -0.073 0.000 0.251 58 I C 2.511 178.547 176.117 -0.134 0.000 1.124 58 I CA 0.857 62.110 61.300 -0.078 0.000 1.444 58 I CB -0.172 37.784 38.000 -0.074 0.000 1.098 58 I HN 0.250 nan 8.210 nan 0.000 0.428 59 L N 1.055 122.171 121.223 -0.179 0.000 2.141 59 L HA -0.092 4.204 4.340 -0.073 0.000 0.209 59 L C 0.901 177.638 176.870 -0.222 0.000 1.094 59 L CA 1.339 56.026 54.840 -0.254 0.000 0.763 59 L CB -0.640 41.214 42.059 -0.342 0.000 0.908 59 L HN 0.161 nan 8.230 nan 0.000 0.437 60 D N 0.239 120.539 120.400 -0.166 0.000 2.554 60 D HA 0.219 4.816 4.640 -0.073 0.000 0.251 60 D C 1.365 177.584 176.300 -0.134 0.000 1.213 60 D CA 1.197 55.113 54.000 -0.140 0.000 0.900 60 D CB -0.231 40.502 40.800 -0.111 0.000 1.135 60 D HN 0.523 nan 8.370 nan 0.000 0.522 61 G N 2.413 111.129 108.800 -0.140 0.000 2.162 61 G HA2 -0.187 3.730 3.960 -0.073 0.000 0.260 61 G HA3 -0.187 3.730 3.960 -0.073 0.000 0.260 61 G C 0.562 175.377 174.900 -0.141 0.000 0.976 61 G CA 0.503 45.528 45.100 -0.126 0.000 0.655 61 G HN 0.977 nan 8.290 nan 0.000 0.533 62 A N -0.613 122.100 122.820 -0.179 0.000 2.296 62 A HA 0.743 5.019 4.320 -0.073 0.000 0.264 62 A C 0.586 178.043 177.584 -0.211 0.000 1.097 62 A CA 0.963 52.891 52.037 -0.181 0.000 0.811 62 A CB 0.585 19.465 19.000 -0.200 0.000 1.072 62 A HN 0.735 nan 8.150 nan 0.000 0.495 63 T N 1.035 115.488 114.554 -0.169 0.000 2.772 63 T HA 0.448 4.755 4.350 -0.073 0.000 0.288 63 T C -0.546 174.056 174.700 -0.164 0.000 0.994 63 T CA -0.220 61.785 62.100 -0.158 0.000 0.951 63 T CB 0.877 69.699 68.868 -0.077 0.000 0.933 63 T HN 0.387 nan 8.240 nan 0.000 0.447 64 V N 4.917 124.676 119.914 -0.258 0.000 2.385 64 V HA 0.266 4.342 4.120 -0.073 0.000 0.269 64 V C 0.148 176.266 176.094 0.040 0.000 1.043 64 V CA -0.545 61.651 62.300 -0.172 0.000 0.906 64 V CB 1.177 32.743 31.823 -0.427 0.000 0.995 64 V HN 0.655 nan 8.190 nan 0.000 0.467 65 V N 6.486 126.456 119.914 0.094 0.000 2.350 65 V HA 0.321 4.398 4.120 -0.073 0.000 0.276 65 V C -0.702 175.544 176.094 0.253 0.000 1.028 65 V CA -0.630 61.768 62.300 0.164 0.000 0.860 65 V CB 1.106 32.995 31.823 0.111 0.000 0.990 65 V HN 0.716 nan 8.190 nan 0.000 0.453 66 Y N 6.058 126.470 120.300 0.186 0.000 2.328 66 Y HA 0.623 5.142 4.550 -0.052 0.000 0.337 66 Y C -0.142 175.872 175.900 0.192 0.000 0.966 66 Y CA -1.380 56.846 58.100 0.211 0.000 1.136 66 Y CB 1.326 39.945 38.460 0.264 0.000 1.170 66 Y HN 0.515 nan 8.280 nan 0.000 0.470 67 I N 4.742 125.606 120.570 0.489 0.000 2.378 67 I HA 0.427 4.553 4.170 -0.073 0.000 0.291 67 I C 0.667 177.010 176.117 0.377 0.000 0.992 67 I CA -0.518 60.991 61.300 0.348 0.000 1.154 67 I CB 1.594 39.734 38.000 0.235 0.000 1.315 67 I HN 0.876 nan 8.210 nan 0.000 0.448 68 G N 3.807 112.767 108.800 0.266 0.000 2.203 68 G HA2 -0.254 3.662 3.960 -0.073 0.000 0.231 68 G HA3 -0.254 3.662 3.960 -0.073 0.000 0.231 68 G C 0.582 175.611 174.900 0.216 0.000 1.058 68 G CA 0.332 45.554 45.100 0.204 0.000 0.781 68 G HN 0.745 nan 8.290 nan 0.000 0.496 69 S N -1.572 114.177 115.700 0.082 0.000 2.593 69 S HA 0.632 5.059 4.470 -0.073 0.000 0.217 69 S C 1.326 175.820 174.600 -0.175 0.000 0.966 69 S CA 1.025 59.044 58.200 -0.302 0.000 0.914 69 S CB 0.658 63.528 63.200 -0.551 0.000 0.776 69 S HN 1.886 nan 8.310 nan 0.000 0.523 70 A N 3.254 125.913 122.820 -0.268 0.000 2.354 70 A HA 0.580 4.856 4.320 -0.073 0.000 0.269 70 A C -0.498 177.018 177.584 -0.114 0.000 1.109 70 A CA -1.517 50.293 52.037 -0.378 0.000 0.800 70 A CB 0.327 18.983 19.000 -0.573 0.000 1.045 70 A HN 0.306 nan 8.150 nan 0.000 0.489 71 P HA 0.020 nan 4.420 nan 0.000 0.225 71 P C 0.981 178.298 177.300 0.028 0.000 1.156 71 P CA 1.224 64.299 63.100 -0.042 0.000 0.787 71 P CB 0.089 31.803 31.700 0.023 0.000 0.802 72 G N -0.134 108.695 108.800 0.048 0.000 2.160 72 G HA2 -0.302 3.614 3.960 -0.073 0.000 0.251 72 G HA3 -0.302 3.614 3.960 -0.073 0.000 0.251 72 G C 0.963 175.817 174.900 -0.078 0.000 1.008 72 G CA 0.781 45.855 45.100 -0.042 0.000 0.724 72 G HN 0.296 nan 8.290 nan 0.000 0.514 73 T N 0.810 115.407 114.554 0.071 0.000 2.685 73 T HA -0.246 4.061 4.350 -0.073 0.000 0.268 73 T C 2.141 176.960 174.700 0.198 0.000 1.034 73 T CA 2.081 64.243 62.100 0.104 0.000 1.149 73 T CB -0.451 68.460 68.868 0.071 0.000 0.860 73 T HN 0.913 nan 8.240 nan 0.000 0.449 74 H N 1.087 120.263 119.070 0.178 0.000 2.456 74 H HA 0.064 4.573 4.556 -0.078 0.000 0.296 74 H C 2.153 177.529 175.328 0.080 0.000 1.079 74 H CA 1.007 57.164 56.048 0.181 0.000 1.322 74 H CB -0.892 28.944 29.762 0.122 0.000 1.388 74 H HN 0.389 nan 8.280 nan 0.000 0.538 75 I N 0.947 121.126 120.570 -0.651 0.000 2.335 75 I HA -0.245 3.882 4.170 -0.073 0.000 0.251 75 I C 2.874 178.750 176.117 -0.401 0.000 1.129 75 I CA 1.365 62.370 61.300 -0.491 0.000 1.402 75 I CB -0.312 37.389 38.000 -0.499 0.000 1.069 75 I HN 0.154 nan 8.210 nan 0.000 0.424 76 R N 0.775 121.124 120.500 -0.251 0.000 2.120 76 R HA -0.243 4.053 4.340 -0.073 0.000 0.234 76 R C 2.255 178.360 176.300 -0.324 0.000 1.123 76 R CA 1.685 57.652 56.100 -0.221 0.000 0.975 76 R CB -0.962 29.352 30.300 0.023 0.000 0.866 76 R HN 0.416 nan 8.270 nan 0.000 0.446 77 Y N 0.216 120.141 120.300 -0.625 0.000 2.200 77 Y HA -0.066 4.437 4.550 -0.078 0.000 0.290 77 Y C 1.701 177.414 175.900 -0.312 0.000 1.137 77 Y CA 1.756 59.397 58.100 -0.765 0.000 1.163 77 Y CB -0.104 37.718 38.460 -1.064 0.000 0.988 77 Y HN 0.023 nan 8.280 nan 0.000 0.518 78 L N -0.001 121.224 121.223 0.003 0.000 2.012 78 L HA -0.260 4.037 4.340 -0.073 0.000 0.210 78 L C 2.792 179.773 176.870 0.185 0.000 1.073 78 L CA 1.650 56.602 54.840 0.187 0.000 0.748 78 L CB -0.712 41.536 42.059 0.315 0.000 0.891 78 L HN 0.174 nan 8.230 nan 0.000 0.431 79 R N 0.716 121.072 120.500 -0.240 0.000 2.080 79 R HA -0.197 4.099 4.340 -0.073 0.000 0.236 79 R C 1.739 178.082 176.300 0.072 0.000 1.137 79 R CA 2.286 58.252 56.100 -0.223 0.000 0.943 79 R CB -0.540 29.352 30.300 -0.680 0.000 0.846 79 R HN 0.348 nan 8.270 nan 0.000 0.431 80 D N -0.726 119.602 120.400 -0.119 0.000 2.117 80 D HA -0.148 4.448 4.640 -0.073 0.000 0.197 80 D C 1.832 178.094 176.300 -0.063 0.000 0.987 80 D CA 1.408 55.342 54.000 -0.110 0.000 0.829 80 D CB -0.558 40.092 40.800 -0.250 0.000 0.961 80 D HN 0.463 nan 8.370 nan 0.000 0.460 81 H N -0.111 118.786 119.070 -0.289 0.000 2.265 81 H HA -0.158 4.351 4.556 -0.079 0.000 0.295 81 H C 1.772 176.990 175.328 -0.183 0.000 1.084 81 H CA 1.767 57.612 56.048 -0.339 0.000 1.261 81 H CB -0.539 28.910 29.762 -0.522 0.000 1.360 81 H HN 0.047 nan 8.280 nan 0.000 0.487 82 F N -1.039 118.946 119.950 0.059 0.000 2.234 82 F HA -0.086 4.414 4.527 -0.045 0.000 0.299 82 F C 2.288 178.114 175.800 0.044 0.000 1.087 82 F CA 1.031 59.054 58.000 0.039 0.000 1.340 82 F CB -0.940 38.208 39.000 0.247 0.000 1.031 82 F HN 0.227 nan 8.300 nan 0.000 0.500 83 Y N 1.237 121.641 120.300 0.173 0.000 2.145 83 Y HA -0.245 4.260 4.550 -0.074 0.000 0.286 83 Y C 2.029 177.937 175.900 0.013 0.000 1.145 83 Y CA 1.961 60.123 58.100 0.103 0.000 1.148 83 Y CB -0.900 37.609 38.460 0.080 0.000 0.981 83 Y HN 0.074 nan 8.280 nan 0.000 0.507 84 N N -0.353 118.444 118.700 0.161 0.000 2.381 84 N HA -0.126 4.570 4.740 -0.073 0.000 0.182 84 N C 1.276 176.762 175.510 -0.040 0.000 1.025 84 N CA 0.785 53.868 53.050 0.056 0.000 0.888 84 N CB -0.162 38.325 38.487 -0.000 0.000 0.965 84 N HN 0.325 nan 8.380 nan 0.000 0.438 85 L N -0.197 120.970 121.223 -0.093 0.000 2.591 85 L HA 0.159 4.455 4.340 -0.073 0.000 0.228 85 L C 1.082 177.911 176.870 -0.069 0.000 1.133 85 L CA -0.118 54.666 54.840 -0.093 0.000 0.880 85 L CB -0.040 41.947 42.059 -0.120 0.000 1.033 85 L HN 0.213 nan 8.230 nan 0.000 0.450 86 G N 0.311 109.057 108.800 -0.091 0.000 2.160 86 G HA2 -0.250 3.666 3.960 -0.073 0.000 0.251 86 G HA3 -0.250 3.666 3.960 -0.073 0.000 0.251 86 G C 0.179 175.011 174.900 -0.114 0.000 1.008 86 G CA 0.160 45.181 45.100 -0.133 0.000 0.724 86 G HN 0.128 nan 8.290 nan 0.000 0.514 87 V N 1.357 121.238 119.914 -0.055 0.000 2.488 87 V HA 0.391 4.468 4.120 -0.073 0.000 0.277 87 V C 1.145 177.189 176.094 -0.084 0.000 1.046 87 V CA -0.382 61.893 62.300 -0.042 0.000 0.986 87 V CB 1.455 33.309 31.823 0.051 0.000 0.989 87 V HN 0.312 nan 8.190 nan 0.000 0.475 88 I N 6.722 127.225 120.570 -0.113 0.000 2.337 88 I HA 0.401 4.527 4.170 -0.073 0.000 0.291 88 I C -0.219 175.819 176.117 -0.132 0.000 1.046 88 I CA 0.383 61.614 61.300 -0.116 0.000 1.324 88 I CB 0.356 38.292 38.000 -0.107 0.000 1.409 88 I HN 0.470 nan 8.210 nan 0.000 0.494 89 I N 5.913 126.415 120.570 -0.114 0.000 2.894 89 I HA 0.360 4.486 4.170 -0.073 0.000 0.302 89 I C -0.682 175.336 176.117 -0.165 0.000 1.188 89 I CA -1.027 60.130 61.300 -0.238 0.000 1.014 89 I CB 2.470 40.202 38.000 -0.447 0.000 1.242 89 I HN 0.308 nan 8.210 nan 0.000 0.430 90 K N 3.792 124.051 120.400 -0.236 0.000 2.323 90 K HA 0.445 4.721 4.320 -0.073 0.000 0.259 90 K C -2.160 174.341 176.600 -0.165 0.000 0.947 90 K CA -0.329 55.908 56.287 -0.083 0.000 0.819 90 K CB 0.795 33.268 32.500 -0.044 0.000 1.109 90 K HN 0.387 nan 8.250 nan 0.000 0.429 91 W N 5.368 126.698 121.300 0.050 0.000 2.391 91 W HA 0.481 5.110 4.660 -0.051 0.000 0.311 91 W C -0.225 176.322 176.519 0.046 0.000 1.087 91 W CA -0.711 56.670 57.345 0.060 0.000 1.209 91 W CB 1.252 30.749 29.460 0.062 0.000 1.273 91 W HN 0.367 nan 8.180 nan 0.000 0.482 92 M N 5.375 125.128 119.600 0.255 0.000 2.046 92 M HA 0.455 4.891 4.480 -0.073 0.000 0.309 92 M C -1.784 174.636 176.300 0.200 0.000 0.935 92 M CA -0.350 55.058 55.300 0.179 0.000 0.915 92 M CB 0.513 33.193 32.600 0.134 0.000 1.474 92 M HN 0.321 nan 8.290 nan 0.000 0.415 93 L N 6.903 128.187 121.223 0.102 0.000 2.265 93 L HA 0.563 4.859 4.340 -0.073 0.000 0.289 93 L C -0.911 176.009 176.870 0.084 0.000 1.033 93 L CA -0.536 54.326 54.840 0.036 0.000 0.814 93 L CB 0.891 42.761 42.059 -0.316 0.000 1.203 93 L HN 0.710 nan 8.230 nan 0.000 0.423 94 I N 3.117 123.817 120.570 0.216 0.000 2.389 94 I HA 0.461 4.588 4.170 -0.073 0.000 0.288 94 I C -0.668 175.538 176.117 0.149 0.000 0.999 94 I CA -0.199 61.217 61.300 0.193 0.000 1.129 94 I CB 2.019 40.148 38.000 0.216 0.000 1.288 94 I HN 0.587 nan 8.210 nan 0.000 0.444 95 D N 3.324 123.740 120.400 0.026 0.000 2.655 95 D HA 0.228 4.824 4.640 -0.073 0.000 0.229 95 D C 0.636 176.684 176.300 -0.420 0.000 1.229 95 D CA -0.463 53.441 54.000 -0.160 0.000 0.807 95 D CB 2.741 43.382 40.800 -0.265 0.000 1.514 95 D HN 0.620 nan 8.370 nan 0.000 0.444 96 G N 1.477 109.885 108.800 -0.653 0.000 2.559 96 G HA2 -0.053 3.863 3.960 -0.073 0.000 0.216 96 G HA3 -0.053 3.863 3.960 -0.073 0.000 0.216 96 G C 0.760 175.103 174.900 -0.929 0.000 1.126 96 G CA 0.518 44.704 45.100 -1.524 0.000 0.778 96 G HN 0.290 nan 8.290 nan 0.000 0.543 97 R N -1.032 119.142 120.500 -0.544 0.000 2.902 97 R HA 0.415 4.712 4.340 -0.073 0.000 0.258 97 R C -0.600 175.412 176.300 -0.479 0.000 1.071 97 R CA -0.945 54.905 56.100 -0.415 0.000 1.024 97 R CB 0.900 31.079 30.300 -0.201 0.000 1.184 97 R HN 0.183 nan 8.270 nan 0.000 0.492 98 H N 0.760 119.724 119.070 -0.176 0.000 2.615 98 H HA 0.134 4.646 4.556 -0.073 0.000 0.363 98 H C -0.161 175.042 175.328 -0.209 0.000 1.148 98 H CA 0.286 56.255 56.048 -0.131 0.000 1.401 98 H CB 0.827 30.562 29.762 -0.046 0.000 1.461 98 H HN 0.428 nan 8.280 nan 0.000 0.588 99 H N -0.442 118.679 119.070 0.084 0.000 2.508 99 H HA 0.043 4.555 4.556 -0.074 0.000 0.344 99 H C 0.244 175.582 175.328 0.018 0.000 1.192 99 H CA -0.543 55.515 56.048 0.016 0.000 1.290 99 H CB 0.662 30.410 29.762 -0.023 0.000 1.571 99 H HN 0.525 nan 8.280 nan 0.000 0.555 100 D N 1.208 121.685 120.400 0.128 0.000 2.458 100 D HA -0.029 4.567 4.640 -0.073 0.000 0.243 100 D C -1.633 174.695 176.300 0.048 0.000 1.146 100 D CA -1.409 52.627 54.000 0.060 0.000 0.877 100 D CB 0.995 41.818 40.800 0.038 0.000 1.176 100 D HN 0.301 nan 8.370 nan 0.000 0.461 101 P HA -0.085 nan 4.420 nan 0.000 0.223 101 P C 1.317 178.613 177.300 -0.007 0.000 1.144 101 P CA 0.863 63.965 63.100 0.003 0.000 0.783 101 P CB -0.182 31.511 31.700 -0.011 0.000 0.771 102 I N -4.915 115.650 120.570 -0.007 0.000 3.083 102 I HA -0.077 4.049 4.170 -0.073 0.000 0.273 102 I C 1.333 177.437 176.117 -0.021 0.000 1.297 102 I CA 1.197 62.492 61.300 -0.008 0.000 1.452 102 I CB -0.772 37.236 38.000 0.013 0.000 1.078 102 I HN -0.104 nan 8.210 nan 0.000 0.484 103 L N 0.720 121.925 121.223 -0.030 0.000 2.607 103 L HA 0.236 4.532 4.340 -0.073 0.000 0.228 103 L C 0.396 177.229 176.870 -0.061 0.000 1.123 103 L CA -0.149 54.648 54.840 -0.071 0.000 0.890 103 L CB -0.504 41.496 42.059 -0.099 0.000 1.103 103 L HN 0.274 nan 8.230 nan 0.000 0.468 104 N N 0.419 119.098 118.700 -0.034 0.000 2.445 104 N HA 0.246 4.942 4.740 -0.073 0.000 0.264 104 N C 1.104 176.597 175.510 -0.028 0.000 1.227 104 N CA 0.717 53.752 53.050 -0.025 0.000 0.963 104 N CB 0.852 39.331 38.487 -0.014 0.000 1.188 104 N HN 0.115 nan 8.380 nan 0.000 0.491 105 G N -0.224 108.565 108.800 -0.018 0.000 2.179 105 G HA2 -0.249 3.667 3.960 -0.073 0.000 0.257 105 G HA3 -0.249 3.667 3.960 -0.073 0.000 0.257 105 G C -0.438 174.448 174.900 -0.023 0.000 1.010 105 G CA 0.164 45.254 45.100 -0.017 0.000 0.736 105 G HN 0.422 nan 8.290 nan 0.000 0.513 106 L N -0.385 120.825 121.223 -0.022 0.000 2.298 106 L HA 0.447 4.743 4.340 -0.073 0.000 0.284 106 L C 1.747 178.629 176.870 0.020 0.000 1.013 106 L CA -0.997 53.830 54.840 -0.022 0.000 0.824 106 L CB 1.364 43.393 42.059 -0.050 0.000 1.221 106 L HN 0.161 nan 8.230 nan 0.000 0.418 107 R N 2.121 122.642 120.500 0.036 0.000 2.103 107 R HA -0.181 4.115 4.340 -0.073 0.000 0.242 107 R C 1.203 177.561 176.300 0.097 0.000 1.142 107 R CA 2.202 58.338 56.100 0.061 0.000 0.960 107 R CB 0.099 30.439 30.300 0.068 0.000 0.858 107 R HN 0.864 nan 8.270 nan 0.000 0.439 108 D N 0.187 120.672 120.400 0.143 0.000 2.336 108 D HA -0.057 4.539 4.640 -0.073 0.000 0.229 108 D C 0.377 176.836 176.300 0.265 0.000 1.061 108 D CA 0.109 54.239 54.000 0.217 0.000 0.875 108 D CB 0.120 41.116 40.800 0.327 0.000 0.904 108 D HN 0.122 nan 8.370 nan 0.000 0.525 109 V N -1.041 118.972 119.914 0.166 0.000 2.525 109 V HA 0.507 4.583 4.120 -0.073 0.000 0.299 109 V C -0.919 175.222 176.094 0.078 0.000 1.034 109 V CA -0.461 61.935 62.300 0.161 0.000 0.863 109 V CB 1.855 33.706 31.823 0.047 0.000 0.999 109 V HN -0.061 nan 8.190 nan 0.000 0.423 110 T N 8.200 122.808 114.554 0.090 0.000 2.767 110 T HA 0.605 4.911 4.350 -0.073 0.000 0.284 110 T C -0.219 174.483 174.700 0.004 0.000 0.973 110 T CA -0.189 61.942 62.100 0.052 0.000 0.996 110 T CB 0.916 69.828 68.868 0.073 0.000 0.927 110 T HN 0.678 nan 8.240 nan 0.000 0.456 111 L N 3.730 124.936 121.223 -0.029 0.000 2.272 111 L HA 0.628 4.924 4.340 -0.073 0.000 0.289 111 L C -0.533 176.343 176.870 0.010 0.000 1.032 111 L CA -0.969 53.817 54.840 -0.091 0.000 0.810 111 L CB 1.341 43.344 42.059 -0.093 0.000 1.205 111 L HN 0.320 nan 8.230 nan 0.000 0.422 112 V N 2.021 121.958 119.914 0.038 0.000 2.444 112 V HA 0.311 4.387 4.120 -0.073 0.000 0.294 112 V C 0.058 176.156 176.094 0.006 0.000 1.022 112 V CA -0.450 61.877 62.300 0.045 0.000 0.850 112 V CB 1.950 33.819 31.823 0.077 0.000 0.992 112 V HN 0.708 nan 8.190 nan 0.000 0.426 113 T N 6.629 121.143 114.554 -0.066 0.000 2.832 113 T HA 0.650 4.957 4.350 -0.073 0.000 0.313 113 T C -0.193 174.332 174.700 -0.292 0.000 1.035 113 T CA -0.264 61.699 62.100 -0.228 0.000 0.950 113 T CB 0.041 68.728 68.868 -0.301 0.000 0.984 113 T HN 0.747 nan 8.240 nan 0.000 0.486 114 R N 2.604 122.863 120.500 -0.402 0.000 2.833 114 R HA 0.291 4.587 4.340 -0.073 0.000 0.259 114 R C -1.905 174.110 176.300 -0.475 0.000 1.047 114 R CA -0.694 55.151 56.100 -0.426 0.000 0.916 114 R CB 0.749 30.790 30.300 -0.433 0.000 1.259 114 R HN 0.345 nan 8.270 nan 0.000 0.482 115 F N 3.274 123.123 119.950 -0.168 0.000 2.410 115 F HA 0.289 4.772 4.527 -0.073 0.000 0.348 115 F C 0.765 176.498 175.800 -0.112 0.000 1.106 115 F CA -0.226 57.710 58.000 -0.106 0.000 1.163 115 F CB 1.642 40.598 39.000 -0.073 0.000 1.129 115 F HN 0.282 nan 8.300 nan 0.000 0.516 116 V N 1.006 121.001 119.914 0.134 0.000 2.567 116 V HA 0.733 4.809 4.120 -0.073 0.000 0.289 116 V C -0.753 175.446 176.094 0.175 0.000 1.049 116 V CA -0.511 61.891 62.300 0.170 0.000 0.969 116 V CB 1.340 33.317 31.823 0.256 0.000 0.995 116 V HN 0.778 nan 8.190 nan 0.000 0.471 117 D N 1.447 121.965 120.400 0.197 0.000 2.592 117 D HA 0.357 4.953 4.640 -0.073 0.000 0.263 117 D C 0.513 176.894 176.300 0.135 0.000 1.132 117 D CA -0.603 53.478 54.000 0.135 0.000 0.996 117 D CB 1.187 42.048 40.800 0.102 0.000 1.442 117 D HN 0.471 nan 8.370 nan 0.000 0.486 118 E N -0.549 119.701 120.200 0.083 0.000 2.097 118 E HA -0.254 4.052 4.350 -0.073 0.000 0.196 118 E C 1.131 177.763 176.600 0.052 0.000 1.000 118 E CA 1.383 57.817 56.400 0.056 0.000 0.804 118 E CB 0.060 29.780 29.700 0.033 0.000 0.740 118 E HN 0.512 nan 8.360 nan 0.000 0.454 119 E N 0.176 120.418 120.200 0.070 0.000 2.106 119 E HA -0.191 4.115 4.350 -0.073 0.000 0.192 119 E C 1.715 178.362 176.600 0.078 0.000 0.984 119 E CA 0.868 57.305 56.400 0.062 0.000 0.806 119 E CB -0.240 29.502 29.700 0.069 0.000 0.750 119 E HN 0.327 nan 8.360 nan 0.000 0.458 120 Y N 0.345 120.662 120.300 0.028 0.000 2.242 120 Y HA -0.079 4.427 4.550 -0.074 0.000 0.291 120 Y C 1.741 177.659 175.900 0.031 0.000 1.137 120 Y CA 1.370 59.490 58.100 0.032 0.000 1.181 120 Y CB -0.221 38.265 38.460 0.043 0.000 0.989 120 Y HN 0.028 nan 8.280 nan 0.000 0.527 121 L N -0.154 121.018 121.223 -0.085 0.000 2.012 121 L HA -0.261 4.036 4.340 -0.073 0.000 0.210 121 L C 2.656 179.429 176.870 -0.162 0.000 1.073 121 L CA 1.652 56.409 54.840 -0.138 0.000 0.748 121 L CB -0.522 41.533 42.059 -0.006 0.000 0.891 121 L HN 0.134 nan 8.230 nan 0.000 0.431 122 R N -0.882 119.559 120.500 -0.099 0.000 2.105 122 R HA -0.166 4.130 4.340 -0.073 0.000 0.239 122 R C 2.566 178.797 176.300 -0.115 0.000 1.135 122 R CA 1.559 57.607 56.100 -0.087 0.000 0.967 122 R CB -0.465 29.805 30.300 -0.051 0.000 0.861 122 R HN 0.268 nan 8.270 nan 0.000 0.442 123 S N 1.215 116.824 115.700 -0.153 0.000 2.368 123 S HA -0.085 4.341 4.470 -0.073 0.000 0.224 123 S C 2.009 176.495 174.600 -0.190 0.000 1.029 123 S CA 1.231 59.341 58.200 -0.150 0.000 0.988 123 S CB -0.121 63.002 63.200 -0.127 0.000 0.838 123 S HN 0.425 nan 8.310 nan 0.000 0.462 124 I N -0.955 119.421 120.570 -0.324 0.000 2.617 124 I HA 0.131 4.257 4.170 -0.073 0.000 0.256 124 I C 2.202 178.249 176.117 -0.117 0.000 1.167 124 I CA 1.191 62.348 61.300 -0.238 0.000 1.469 124 I CB -0.420 37.384 38.000 -0.327 0.000 1.098 124 I HN 0.116 nan 8.210 nan 0.000 0.436 125 K N 2.382 122.716 120.400 -0.110 0.000 2.026 125 K HA -0.181 4.096 4.320 -0.073 0.000 0.208 125 K C 2.182 178.772 176.600 -0.017 0.000 1.048 125 K CA 1.833 58.090 56.287 -0.049 0.000 0.929 125 K CB -0.356 32.108 32.500 -0.059 0.000 0.713 125 K HN 0.349 nan 8.250 nan 0.000 0.439 126 K N 0.187 120.559 120.400 -0.047 0.000 2.097 126 K HA -0.179 4.097 4.320 -0.073 0.000 0.206 126 K C 2.270 178.876 176.600 0.011 0.000 1.049 126 K CA 1.563 57.832 56.287 -0.029 0.000 0.933 126 K CB -0.056 32.416 32.500 -0.047 0.000 0.717 126 K HN 0.364 nan 8.250 nan 0.000 0.442 127 Q N -0.055 119.740 119.800 -0.009 0.000 2.123 127 Q HA -0.131 4.165 4.340 -0.073 0.000 0.199 127 Q C 1.738 177.749 176.000 0.018 0.000 0.966 127 Q CA 0.893 56.698 55.803 0.003 0.000 0.845 127 Q CB 0.186 28.916 28.738 -0.013 0.000 0.907 127 Q HN 0.199 nan 8.270 nan 0.000 0.439 128 L N 0.032 121.266 121.223 0.018 0.000 2.209 128 L HA 0.037 4.333 4.340 -0.073 0.000 0.207 128 L C 0.724 177.610 176.870 0.028 0.000 1.094 128 L CA 0.920 55.769 54.840 0.016 0.000 0.790 128 L CB -0.939 41.122 42.059 0.004 0.000 0.932 128 L HN 0.275 nan 8.230 nan 0.000 0.447 129 H N 2.016 121.065 119.070 -0.034 0.000 3.115 129 H HA -0.009 4.502 4.556 -0.075 0.000 0.324 129 H C -1.505 173.807 175.328 -0.027 0.000 1.007 129 H CA -0.512 55.517 56.048 -0.032 0.000 1.385 129 H CB 0.647 30.390 29.762 -0.032 0.000 1.351 129 H HN 0.004 nan 8.280 nan 0.000 0.592 130 P HA 0.093 nan 4.420 nan 0.000 0.249 130 P C -0.649 176.453 177.300 -0.331 0.000 1.583 130 P CA -0.262 62.352 63.100 -0.810 0.000 0.988 130 P CB 0.246 31.541 31.700 -0.675 0.000 1.530 131 S N 1.108 116.699 115.700 -0.182 0.000 2.558 131 S HA 0.023 4.449 4.470 -0.073 0.000 0.288 131 S C 0.471 175.015 174.600 -0.094 0.000 1.318 131 S CA -0.002 58.130 58.200 -0.114 0.000 1.056 131 S CB 0.563 63.718 63.200 -0.075 0.000 0.853 131 S HN 0.222 nan 8.310 nan 0.000 0.505 132 K N 2.951 123.299 120.400 -0.087 0.000 2.379 132 K HA 0.239 4.515 4.320 -0.073 0.000 0.284 132 K C -0.803 175.763 176.600 -0.058 0.000 1.044 132 K CA 0.034 56.281 56.287 -0.066 0.000 0.974 132 K CB 0.177 32.633 32.500 -0.072 0.000 0.962 132 K HN 0.498 nan 8.250 nan 0.000 0.474 133 I N 6.164 126.716 120.570 -0.030 0.000 2.404 133 I HA 0.297 4.423 4.170 -0.073 0.000 0.293 133 I C -0.250 175.872 176.117 0.007 0.000 0.992 133 I CA -0.866 60.423 61.300 -0.019 0.000 1.149 133 I CB 1.548 39.547 38.000 -0.002 0.000 1.315 133 I HN 0.522 nan 8.210 nan 0.000 0.446 134 I N 6.766 127.336 120.570 -0.001 0.000 2.362 134 I HA 0.300 4.427 4.170 -0.073 0.000 0.289 134 I C -0.730 175.444 176.117 0.095 0.000 0.994 134 I CA -0.682 60.652 61.300 0.057 0.000 1.158 134 I CB 1.931 39.922 38.000 -0.015 0.000 1.315 134 I HN 0.353 nan 8.210 nan 0.000 0.451 135 L N 8.598 129.907 121.223 0.142 0.000 2.282 135 L HA 0.619 4.916 4.340 -0.073 0.000 0.288 135 L C -0.933 175.977 176.870 0.068 0.000 1.033 135 L CA 0.041 54.944 54.840 0.106 0.000 0.807 135 L CB 0.997 43.111 42.059 0.091 0.000 1.209 135 L HN 0.418 nan 8.230 nan 0.000 0.423 136 I N 4.227 124.782 120.570 -0.025 0.000 2.418 136 I HA 0.374 4.500 4.170 -0.073 0.000 0.287 136 I C -0.525 175.436 176.117 -0.259 0.000 1.008 136 I CA -0.350 60.803 61.300 -0.244 0.000 1.104 136 I CB 1.917 39.605 38.000 -0.520 0.000 1.264 136 I HN 0.614 nan 8.210 nan 0.000 0.438 137 S N 3.845 119.467 115.700 -0.129 0.000 2.519 137 S HA 0.404 4.830 4.470 -0.073 0.000 0.309 137 S C -0.603 174.042 174.600 0.075 0.000 1.100 137 S CA -0.398 57.819 58.200 0.028 0.000 1.059 137 S CB 1.217 64.467 63.200 0.084 0.000 1.008 137 S HN 0.670 nan 8.310 nan 0.000 0.478 138 D N 3.505 124.022 120.400 0.195 0.000 2.819 138 D HA 0.181 4.777 4.640 -0.073 0.000 0.326 138 D C 0.190 176.604 176.300 0.190 0.000 1.408 138 D CA -0.296 53.833 54.000 0.215 0.000 0.811 138 D CB 0.567 41.562 40.800 0.325 0.000 1.148 138 D HN 0.469 nan 8.370 nan 0.000 0.457 139 V N -1.031 118.978 119.914 0.158 0.000 2.843 139 V HA 0.798 4.874 4.120 -0.073 0.000 0.305 139 V C 0.273 176.410 176.094 0.071 0.000 1.065 139 V CA -0.341 62.030 62.300 0.118 0.000 1.116 139 V CB 0.991 32.876 31.823 0.104 0.000 0.968 139 V HN 0.232 nan 8.190 nan 0.000 0.487 140 A N 3.394 126.245 122.820 0.052 0.000 2.587 140 A HA 0.850 5.127 4.320 -0.073 0.000 0.293 140 A C -0.252 177.333 177.584 0.002 0.000 1.087 140 A CA -0.519 51.526 52.037 0.013 0.000 0.692 140 A CB 1.700 20.718 19.000 0.029 0.000 1.291 140 A HN 1.043 nan 8.150 nan 0.000 0.407 146 N N 2.123 120.833 118.700 0.016 0.000 2.472 146 N HA -0.053 4.643 4.740 -0.073 0.000 0.294 146 N C -0.574 174.957 175.510 0.036 0.000 1.496 146 N CA 1.245 54.312 53.050 0.028 0.000 0.716 146 N CB -0.498 38.006 38.487 0.029 0.000 0.993 146 N HN 0.710 nan 8.380 nan 0.000 0.470 147 E N -2.776 117.451 120.200 0.047 0.000 3.439 147 E HA -0.170 4.136 4.350 -0.073 0.000 0.149 147 E C -2.057 174.558 176.600 0.024 0.000 1.846 147 E CA 0.243 56.682 56.400 0.065 0.000 0.770 147 E CB -0.873 28.899 29.700 0.121 0.000 1.082 147 E HN 0.443 nan 8.360 nan 0.000 0.357 148 P HA -0.024 nan 4.420 nan 0.000 0.270 148 P C 0.136 177.392 177.300 -0.073 0.000 1.227 148 P CA 0.002 63.064 63.100 -0.063 0.000 0.788 148 P CB 0.506 32.142 31.700 -0.107 0.000 0.926 149 S N -0.751 114.897 115.700 -0.086 0.000 2.632 149 S HA 0.150 4.576 4.470 -0.073 0.000 0.267 149 S C 1.183 175.691 174.600 -0.154 0.000 1.276 149 S CA -0.237 57.912 58.200 -0.086 0.000 0.998 149 S CB 0.334 63.490 63.200 -0.073 0.000 0.953 149 S HN 0.415 nan 8.310 nan 0.000 0.547 150 T N 1.833 116.294 114.554 -0.155 0.000 2.720 150 T HA -0.110 4.197 4.350 -0.073 0.000 0.268 150 T C 2.136 176.675 174.700 -0.268 0.000 1.037 150 T CA 1.740 63.701 62.100 -0.232 0.000 1.144 150 T CB -0.938 67.805 68.868 -0.209 0.000 0.864 150 T HN 0.837 nan 8.240 nan 0.000 0.444 151 A N 1.808 124.506 122.820 -0.204 0.000 1.933 151 A HA -0.159 4.117 4.320 -0.073 0.000 0.218 151 A C 2.103 179.559 177.584 -0.213 0.000 1.175 151 A CA 1.719 53.639 52.037 -0.195 0.000 0.628 151 A CB -0.514 18.405 19.000 -0.135 0.000 0.814 151 A HN 0.360 nan 8.150 nan 0.000 0.444 152 D N -0.095 120.184 120.400 -0.203 0.000 2.149 152 D HA -0.046 4.550 4.640 -0.073 0.000 0.201 152 D C 1.975 178.086 176.300 -0.315 0.000 0.972 152 D CA 0.789 54.663 54.000 -0.209 0.000 0.835 152 D CB -0.266 40.438 40.800 -0.161 0.000 0.966 152 D HN 0.452 nan 8.370 nan 0.000 0.476 153 L N 0.410 121.396 121.223 -0.394 0.000 2.056 153 L HA -0.107 4.189 4.340 -0.073 0.000 0.207 153 L C 2.557 178.927 176.870 -0.833 0.000 1.078 153 L CA 0.630 55.075 54.840 -0.659 0.000 0.749 153 L CB -0.350 41.390 42.059 -0.532 0.000 0.901 153 L HN 0.034 nan 8.230 nan 0.000 0.433 154 L N -0.981 119.903 121.223 -0.565 0.000 2.079 154 L HA -0.236 4.060 4.340 -0.073 0.000 0.210 154 L C 2.835 179.513 176.870 -0.321 0.000 1.081 154 L CA 1.428 55.969 54.840 -0.499 0.000 0.752 154 L CB -0.610 41.192 42.059 -0.428 0.000 0.896 154 L HN 0.282 nan 8.230 nan 0.000 0.433 155 S N 0.095 115.627 115.700 -0.280 0.000 2.368 155 S HA -0.178 4.248 4.470 -0.073 0.000 0.224 155 S C 1.649 176.144 174.600 -0.175 0.000 1.029 155 S CA 1.680 59.772 58.200 -0.180 0.000 0.988 155 S CB -0.306 62.802 63.200 -0.153 0.000 0.838 155 S HN 0.491 nan 8.310 nan 0.000 0.462 156 N N -0.824 117.699 118.700 -0.295 0.000 2.120 156 N HA -0.110 4.586 4.740 -0.073 0.000 0.188 156 N C 1.357 176.796 175.510 -0.120 0.000 1.024 156 N CA 1.605 54.504 53.050 -0.253 0.000 0.852 156 N CB -0.249 37.995 38.487 -0.405 0.000 1.003 156 N HN 0.435 nan 8.380 nan 0.000 0.424 157 Y N 0.959 121.236 120.300 -0.039 0.000 2.314 157 Y HA 0.074 4.580 4.550 -0.073 0.000 0.293 157 Y C 2.367 178.281 175.900 0.024 0.000 1.129 157 Y CA 0.116 58.224 58.100 0.012 0.000 1.201 157 Y CB -0.858 37.610 38.460 0.014 0.000 0.999 157 Y HN 0.057 nan 8.280 nan 0.000 0.541 158 A N -0.176 122.712 122.820 0.114 0.000 1.930 158 A HA -0.132 4.145 4.320 -0.073 0.000 0.217 158 A C 2.232 179.858 177.584 0.071 0.000 1.175 158 A CA 1.419 53.507 52.037 0.085 0.000 0.627 158 A CB -0.950 18.069 19.000 0.030 0.000 0.815 158 A HN 0.384 nan 8.150 nan 0.000 0.443 159 L N -0.201 121.055 121.223 0.055 0.000 2.027 159 L HA -0.161 4.135 4.340 -0.073 0.000 0.206 159 L C 2.436 179.354 176.870 0.081 0.000 1.074 159 L CA 2.208 57.082 54.840 0.057 0.000 0.745 159 L CB -0.725 41.361 42.059 0.045 0.000 0.898 159 L HN 0.486 nan 8.230 nan 0.000 0.433 160 Q N -0.682 119.186 119.800 0.114 0.000 2.135 160 Q HA -0.206 4.091 4.340 -0.073 0.000 0.204 160 Q C 1.929 177.983 176.000 0.090 0.000 0.981 160 Q CA 1.604 57.478 55.803 0.119 0.000 0.856 160 Q CB -0.195 28.646 28.738 0.172 0.000 0.902 160 Q HN 0.559 nan 8.270 nan 0.000 0.425 161 N N -0.139 118.617 118.700 0.094 0.000 2.142 161 N HA -0.115 4.581 4.740 -0.073 0.000 0.186 161 N C 1.791 177.320 175.510 0.033 0.000 1.023 161 N CA 0.940 54.029 53.050 0.066 0.000 0.852 161 N CB -0.287 38.249 38.487 0.082 0.000 0.998 161 N HN 0.036 nan 8.380 nan 0.000 0.424 162 V N 1.404 121.341 119.914 0.038 0.000 2.407 162 V HA -0.189 3.887 4.120 -0.073 0.000 0.248 162 V C 2.321 178.423 176.094 0.013 0.000 1.055 162 V CA 1.262 63.575 62.300 0.021 0.000 1.049 162 V CB -0.425 31.416 31.823 0.030 0.000 0.662 162 V HN 0.273 nan 8.190 nan 0.000 0.455 163 M N -0.714 118.904 119.600 0.030 0.000 2.065 163 M HA -0.207 4.229 4.480 -0.073 0.000 0.259 163 M C 2.142 178.436 176.300 -0.010 0.000 1.069 163 M CA 2.181 57.498 55.300 0.028 0.000 1.110 163 M CB -0.469 32.165 32.600 0.056 0.000 1.328 163 M HN 0.263 nan 8.290 nan 0.000 0.405 164 I N -0.399 120.155 120.570 -0.026 0.000 2.226 164 I HA -0.280 3.846 4.170 -0.073 0.000 0.245 164 I C 2.674 178.705 176.117 -0.143 0.000 1.100 164 I CA 1.582 62.816 61.300 -0.110 0.000 1.374 164 I CB -0.600 37.327 38.000 -0.122 0.000 1.057 164 I HN 0.389 nan 8.210 nan 0.000 0.413 165 S N 1.176 116.822 115.700 -0.090 0.000 2.382 165 S HA -0.119 4.307 4.470 -0.073 0.000 0.228 165 S C 1.971 176.526 174.600 -0.074 0.000 1.027 165 S CA 1.004 59.153 58.200 -0.084 0.000 0.991 165 S CB -0.699 62.470 63.200 -0.051 0.000 0.823 165 S HN 0.425 nan 8.310 nan 0.000 0.469 166 I N 0.284 120.820 120.570 -0.056 0.000 2.339 166 I HA -0.001 4.125 4.170 -0.073 0.000 0.245 166 I C 1.937 178.019 176.117 -0.057 0.000 1.096 166 I CA 0.623 61.892 61.300 -0.052 0.000 1.408 166 I CB -0.210 37.768 38.000 -0.037 0.000 1.092 166 I HN 0.261 nan 8.210 nan 0.000 0.423 167 L N 0.417 121.607 121.223 -0.055 0.000 2.313 167 L HA 0.018 4.314 4.340 -0.073 0.000 0.214 167 L C 0.582 177.418 176.870 -0.058 0.000 1.119 167 L CA 0.772 55.584 54.840 -0.045 0.000 0.809 167 L CB -1.149 40.894 42.059 -0.027 0.000 0.933 167 L HN 0.286 nan 8.230 nan 0.000 0.449 168 N N -0.643 117.993 118.700 -0.106 0.000 2.705 168 N HA -0.142 4.555 4.740 -0.073 0.000 0.255 168 N C -2.156 173.286 175.510 -0.112 0.000 1.008 168 N CA 0.566 53.534 53.050 -0.136 0.000 0.742 168 N CB -1.311 37.134 38.487 -0.071 0.000 0.906 168 N HN 0.335 nan 8.380 nan 0.000 0.541 169 P HA 0.035 nan 4.420 nan 0.000 0.272 169 P C 1.332 178.678 177.300 0.077 0.000 1.223 169 P CA -0.259 62.834 63.100 -0.011 0.000 0.784 169 P CB 0.769 32.498 31.700 0.047 0.000 0.923 170 V N -1.241 118.746 119.914 0.121 0.000 3.041 170 V HA 0.329 4.406 4.120 -0.073 0.000 0.260 170 V C 0.745 177.008 176.094 0.281 0.000 1.105 170 V CA 1.228 63.628 62.300 0.167 0.000 1.125 170 V CB -1.195 30.667 31.823 0.065 0.000 0.730 170 V HN 0.773 nan 8.190 nan 0.000 0.479 171 A N -0.077 122.934 122.820 0.318 0.000 2.608 171 A HA 0.803 5.079 4.320 -0.073 0.000 0.292 171 A C -0.496 177.346 177.584 0.430 0.000 1.066 171 A CA 0.134 52.371 52.037 0.332 0.000 0.676 171 A CB 1.372 20.490 19.000 0.197 0.000 1.277 171 A HN 1.185 nan 8.150 nan 0.000 0.413 172 S N -0.318 115.618 115.700 0.394 0.000 2.556 172 S HA 0.827 5.253 4.470 -0.073 0.000 0.271 172 S C -0.747 173.730 174.600 -0.205 0.000 1.135 172 S CA -0.142 58.189 58.200 0.219 0.000 0.858 172 S CB 1.621 64.980 63.200 0.265 0.000 1.114 172 S HN 2.005 nan 8.310 nan 0.000 0.468 173 S N 1.825 117.258 115.700 -0.445 0.000 2.707 173 S HA 0.645 5.072 4.470 -0.073 0.000 0.312 173 S C -1.078 173.366 174.600 -0.259 0.000 1.116 173 S CA -0.749 57.052 58.200 -0.666 0.000 1.078 173 S CB -0.261 62.291 63.200 -1.080 0.000 0.997 173 S HN 0.686 nan 8.310 nan 0.000 0.477 174 L N 4.140 125.285 121.223 -0.131 0.000 2.346 174 L HA 0.558 4.854 4.340 -0.073 0.000 0.276 174 L C 0.222 177.139 176.870 0.079 0.000 1.006 174 L CA -0.994 53.843 54.840 -0.005 0.000 0.817 174 L CB 1.721 43.792 42.059 0.021 0.000 1.272 174 L HN 0.577 nan 8.230 nan 0.000 0.421 175 K N 3.337 123.820 120.400 0.139 0.000 2.447 175 K HA 0.026 4.303 4.320 -0.073 0.000 0.281 175 K C -1.203 175.601 176.600 0.340 0.000 1.031 175 K CA 0.045 56.451 56.287 0.198 0.000 1.019 175 K CB 0.662 33.277 32.500 0.191 0.000 0.918 175 K HN 0.634 nan 8.250 nan 0.000 0.476 176 W N 6.971 128.278 121.300 0.011 0.000 2.687 176 W HA 0.309 4.926 4.660 -0.071 0.000 0.328 176 W C -1.560 174.897 176.519 -0.104 0.000 1.012 176 W CA -0.932 56.352 57.345 -0.101 0.000 1.262 176 W CB 1.136 30.482 29.460 -0.190 0.000 1.331 176 W HN 0.505 nan 8.180 nan 0.000 0.433 177 R N 5.890 126.034 120.500 -0.593 0.000 2.500 177 R HA 0.253 4.550 4.340 -0.073 0.000 0.299 177 R C -0.852 174.833 176.300 -1.025 0.000 1.038 177 R CA -0.325 55.313 56.100 -0.769 0.000 0.903 177 R CB 1.382 31.495 30.300 -0.311 0.000 1.177 177 R HN 0.567 nan 8.270 nan 0.000 0.455 178 C N 6.117 124.542 119.300 -1.458 0.000 2.653 178 C HA 0.287 4.704 4.460 -0.073 0.000 0.421 178 C C -1.863 172.871 174.990 -0.425 0.000 1.334 178 C CA -1.172 57.281 59.018 -0.941 0.000 1.885 178 C CB -0.013 27.210 27.740 -0.861 0.000 2.645 178 C HN 0.569 nan 8.230 nan 0.000 0.601 179 P HA 0.075 nan 4.420 nan 0.000 0.266 179 P C -0.662 176.605 177.300 -0.054 0.000 1.193 179 P CA 0.345 63.319 63.100 -0.210 0.000 0.770 179 P CB 0.141 31.794 31.700 -0.078 0.000 0.836 180 F N 3.642 123.643 119.950 0.085 0.000 2.518 180 F HA 0.121 4.605 4.527 -0.071 0.000 0.359 180 F C -1.008 174.902 175.800 0.184 0.000 1.118 180 F CA -1.657 56.379 58.000 0.059 0.000 1.287 180 F CB -0.986 37.987 39.000 -0.045 0.000 1.132 180 F HN 0.386 nan 8.300 nan 0.000 0.587 181 P HA -0.217 nan 4.420 nan 0.000 0.216 181 P C 1.104 178.540 177.300 0.226 0.000 1.157 181 P CA 1.947 65.171 63.100 0.207 0.000 0.880 181 P CB -0.006 31.743 31.700 0.082 0.000 0.791 182 D N -0.834 119.676 120.400 0.184 0.000 2.350 182 D HA -0.160 4.436 4.640 -0.073 0.000 0.216 182 D C 0.881 177.287 176.300 0.177 0.000 0.968 182 D CA 0.837 54.924 54.000 0.145 0.000 0.894 182 D CB -0.508 40.343 40.800 0.086 0.000 0.909 182 D HN 0.359 nan 8.370 nan 0.000 0.520 183 Q N -0.463 119.482 119.800 0.242 0.000 2.155 183 Q HA 0.099 4.395 4.340 -0.073 0.000 0.273 183 Q C -0.318 175.799 176.000 0.195 0.000 0.857 183 Q CA -0.566 55.350 55.803 0.189 0.000 1.116 183 Q CB 0.546 29.390 28.738 0.177 0.000 1.209 183 Q HN 0.300 nan 8.270 nan 0.000 0.460 184 W N 0.867 122.205 121.300 0.064 0.000 2.181 184 W HA 0.095 4.710 4.660 -0.075 0.000 0.335 184 W C -0.033 176.520 176.519 0.056 0.000 1.310 184 W CA 0.650 58.036 57.345 0.068 0.000 1.226 184 W CB 0.573 30.078 29.460 0.076 0.000 1.155 184 W HN 0.244 nan 8.180 nan 0.000 0.565 185 I N 2.776 123.028 120.570 -0.531 0.000 3.534 185 I HA 0.038 4.164 4.170 -0.073 0.000 0.251 185 I C -0.016 175.943 176.117 -0.263 0.000 1.136 185 I CA 0.562 61.689 61.300 -0.288 0.000 1.475 185 I CB 0.468 38.302 38.000 -0.275 0.000 1.526 185 I HN 0.233 nan 8.210 nan 0.000 0.454 186 K N 0.257 120.362 120.400 -0.491 0.000 2.607 186 K HA 0.336 4.612 4.320 -0.073 0.000 0.287 186 K C -1.845 174.775 176.600 0.034 0.000 0.996 186 K CA -0.866 55.379 56.287 -0.070 0.000 0.876 186 K CB 1.508 34.016 32.500 0.013 0.000 1.496 186 K HN -0.279 nan 8.250 nan 0.000 0.415 187 D N 0.914 121.523 120.400 0.349 0.000 2.382 187 D HA 0.383 4.979 4.640 -0.073 0.000 0.240 187 D C -0.275 176.183 176.300 0.264 0.000 1.146 187 D CA 0.411 54.628 54.000 0.361 0.000 0.897 187 D CB 0.250 41.154 40.800 0.173 0.000 1.197 187 D HN 0.448 nan 8.370 nan 0.000 0.432 188 F N -1.365 118.575 119.950 -0.017 0.000 2.745 188 F HA 0.611 5.092 4.527 -0.077 0.000 0.316 188 F C -1.645 174.052 175.800 -0.171 0.000 1.155 188 F CA -1.318 56.675 58.000 -0.012 0.000 0.937 188 F CB 0.812 39.844 39.000 0.054 0.000 1.361 188 F HN 0.120 nan 8.300 nan 0.000 0.472 189 Y N 1.848 122.248 120.300 0.167 0.000 2.485 189 Y HA 0.778 5.282 4.550 -0.076 0.000 0.345 189 Y C 0.063 175.973 175.900 0.017 0.000 0.998 189 Y CA -1.188 56.911 58.100 -0.001 0.000 1.059 189 Y CB 2.081 40.556 38.460 0.024 0.000 1.234 189 Y HN 0.768 nan 8.280 nan 0.000 0.461 190 I N -0.662 119.912 120.570 0.006 0.000 3.074 190 I HA 0.750 4.876 4.170 -0.073 0.000 0.310 190 I C -3.151 172.921 176.117 -0.075 0.000 1.153 190 I CA -3.140 58.089 61.300 -0.118 0.000 0.993 190 I CB 2.617 40.310 38.000 -0.513 0.000 1.237 190 I HN 0.238 nan 8.210 nan 0.000 0.443 191 P HA 0.034 nan 4.420 nan 0.000 0.269 191 P C -0.932 176.350 177.300 -0.030 0.000 1.215 191 P CA 0.209 63.335 63.100 0.043 0.000 0.780 191 P CB 0.226 32.015 31.700 0.148 0.000 0.898 192 H N 1.383 120.420 119.070 -0.054 0.000 2.732 192 H HA 0.444 4.952 4.556 -0.081 0.000 0.351 192 H C 0.045 175.290 175.328 -0.138 0.000 1.090 192 H CA 0.742 56.737 56.048 -0.088 0.000 1.431 192 H CB -0.028 29.699 29.762 -0.058 0.000 1.447 192 H HN 0.609 nan 8.280 nan 0.000 0.582 193 G N 3.737 112.121 108.800 -0.693 0.000 2.451 193 G HA2 0.012 3.928 3.960 -0.073 0.000 0.292 193 G HA3 0.012 3.928 3.960 -0.073 0.000 0.292 193 G C -1.450 173.212 174.900 -0.397 0.000 1.427 193 G CA -0.911 43.917 45.100 -0.454 0.000 0.792 193 G HN 0.657 nan 8.290 nan 0.000 0.498 194 N N -0.264 118.306 118.700 -0.217 0.000 2.473 194 N HA 0.423 5.119 4.740 -0.073 0.000 0.291 194 N C -0.679 174.894 175.510 0.104 0.000 1.083 194 N CA -0.231 52.739 53.050 -0.133 0.000 0.951 194 N CB 1.452 39.740 38.487 -0.331 0.000 1.164 194 N HN 0.367 nan 8.380 nan 0.000 0.480 195 K N 2.389 122.948 120.400 0.264 0.000 2.257 195 K HA 0.223 4.499 4.320 -0.073 0.000 0.270 195 K C 0.158 177.067 176.600 0.516 0.000 1.098 195 K CA -0.181 56.332 56.287 0.378 0.000 0.943 195 K CB 0.790 33.539 32.500 0.416 0.000 1.316 195 K HN 0.443 nan 8.250 nan 0.000 0.447 196 M N 4.682 124.552 119.600 0.450 0.000 2.217 196 M HA 0.083 4.520 4.480 -0.073 0.000 0.352 196 M C -0.923 175.484 176.300 0.179 0.000 1.376 196 M CA -0.491 54.979 55.300 0.283 0.000 1.107 196 M CB 0.359 33.135 32.600 0.293 0.000 1.723 196 M HN 0.311 nan 8.290 nan 0.000 0.461 197 L N 5.261 126.555 121.223 0.119 0.000 2.417 197 L HA 0.229 4.526 4.340 -0.073 0.000 0.268 197 L C 0.001 176.955 176.870 0.141 0.000 1.158 197 L CA 0.483 55.436 54.840 0.188 0.000 0.819 197 L CB 1.097 43.292 42.059 0.226 0.000 1.112 197 L HN 0.629 nan 8.230 nan 0.000 0.458 198 Q N 4.451 124.317 119.800 0.110 0.000 2.368 198 Q HA 0.394 4.690 4.340 -0.073 0.000 0.263 198 Q C -2.276 173.682 176.000 -0.070 0.000 1.009 198 Q CA -1.850 53.944 55.803 -0.016 0.000 0.818 198 Q CB 1.730 30.484 28.738 0.026 0.000 1.239 198 Q HN 0.384 nan 8.270 nan 0.000 0.464 199 P HA 0.090 nan 4.420 nan 0.000 0.275 199 P C -0.414 176.818 177.300 -0.114 0.000 1.228 199 P CA -0.111 62.791 63.100 -0.329 0.000 0.786 199 P CB 0.465 31.803 31.700 -0.602 0.000 0.927 200 F N -2.305 117.603 119.950 -0.071 0.000 2.953 200 F HA -0.237 4.244 4.527 -0.076 0.000 0.292 200 F C 1.047 176.822 175.800 -0.041 0.000 0.747 200 F CA 0.747 58.708 58.000 -0.066 0.000 1.222 200 F CB -2.397 36.537 39.000 -0.110 0.000 1.457 200 F HN 0.419 nan 8.300 nan 0.000 0.383 201 A N -0.537 122.321 122.820 0.064 0.000 2.327 201 A HA 0.631 4.908 4.320 -0.073 0.000 0.255 201 A C -1.784 175.829 177.584 0.049 0.000 1.099 201 A CA -1.081 50.991 52.037 0.059 0.000 0.801 201 A CB -0.049 18.979 19.000 0.046 0.000 1.062 201 A HN 0.009 nan 8.150 nan 0.000 0.496 202 P HA 0.092 nan 4.420 nan 0.000 0.268 202 P C 0.870 178.173 177.300 0.005 0.000 1.208 202 P CA 0.187 63.319 63.100 0.052 0.000 0.777 202 P CB 0.481 32.228 31.700 0.078 0.000 0.875 203 S N 0.441 116.126 115.700 -0.024 0.000 2.390 203 S HA -0.230 4.196 4.470 -0.073 0.000 0.234 203 S C 0.847 175.146 174.600 -0.501 0.000 1.063 203 S CA 1.830 59.898 58.200 -0.218 0.000 1.108 203 S CB -0.865 62.271 63.200 -0.108 0.000 0.975 203 S HN 0.541 nan 8.310 nan 0.000 0.442 204 Y N 0.598 120.961 120.300 0.105 0.000 2.720 204 Y HA 0.451 4.958 4.550 -0.072 0.000 0.268 204 Y C 0.680 176.683 175.900 0.170 0.000 1.142 204 Y CA -0.630 57.566 58.100 0.160 0.000 1.193 204 Y CB 0.188 38.784 38.460 0.228 0.000 1.176 204 Y HN 0.059 nan 8.280 nan 0.000 0.542 205 S N 0.815 116.613 115.700 0.163 0.000 2.549 205 S HA 0.445 4.871 4.470 -0.073 0.000 0.279 205 S C 1.074 175.762 174.600 0.148 0.000 1.321 205 S CA 0.242 58.533 58.200 0.152 0.000 1.054 205 S CB 0.911 64.169 63.200 0.097 0.000 0.899 205 S HN 0.455 nan 8.310 nan 0.000 0.497 206 A N 3.684 126.589 122.820 0.143 0.000 2.465 206 A HA 0.319 4.595 4.320 -0.073 0.000 0.255 206 A C 0.496 178.065 177.584 -0.024 0.000 1.274 206 A CA -0.387 51.714 52.037 0.108 0.000 0.920 206 A CB -0.164 18.921 19.000 0.142 0.000 1.033 206 A HN 0.859 nan 8.150 nan 0.000 0.516 207 E N 1.299 121.495 120.200 -0.008 0.000 2.354 207 E HA 0.440 4.746 4.350 -0.073 0.000 0.269 207 E C 0.037 176.640 176.600 0.004 0.000 1.036 207 E CA -0.238 56.132 56.400 -0.051 0.000 0.876 207 E CB 0.416 30.118 29.700 0.004 0.000 1.009 207 E HN 0.586 nan 8.360 nan 0.000 0.416 208 M N 1.952 121.552 119.600 -0.001 0.000 2.846 208 M HA 0.615 5.052 4.480 -0.073 0.000 0.282 208 M C -1.129 175.263 176.300 0.153 0.000 1.266 208 M CA -1.149 54.215 55.300 0.107 0.000 0.766 208 M CB 1.591 34.294 32.600 0.172 0.000 1.739 208 M HN 0.124 nan 8.290 nan 0.000 0.442 209 R N 1.483 122.087 120.500 0.173 0.000 2.360 209 R HA 0.599 4.895 4.340 -0.073 0.000 0.318 209 R C -1.486 174.895 176.300 0.136 0.000 0.950 209 R CA -0.530 55.648 56.100 0.130 0.000 0.837 209 R CB 1.186 31.539 30.300 0.088 0.000 1.165 209 R HN 0.682 nan 8.270 nan 0.000 0.458 210 L N 5.165 126.437 121.223 0.081 0.000 2.342 210 L HA 0.380 4.676 4.340 -0.073 0.000 0.285 210 L C -1.108 175.711 176.870 -0.085 0.000 1.095 210 L CA 0.262 55.092 54.840 -0.017 0.000 0.843 210 L CB 0.177 42.138 42.059 -0.164 0.000 1.201 210 L HN 0.529 nan 8.230 nan 0.000 0.445 211 L N 5.036 126.234 121.223 -0.041 0.000 2.272 211 L HA 0.548 4.845 4.340 -0.073 0.000 0.289 211 L C -0.027 176.801 176.870 -0.071 0.000 1.032 211 L CA -0.304 54.502 54.840 -0.057 0.000 0.810 211 L CB 1.163 43.307 42.059 0.141 0.000 1.205 211 L HN 0.607 nan 8.230 nan 0.000 0.422 212 S N 4.223 119.859 115.700 -0.107 0.000 2.526 212 S HA 0.668 5.094 4.470 -0.073 0.000 0.293 212 S C -0.435 173.982 174.600 -0.306 0.000 1.092 212 S CA -0.533 57.494 58.200 -0.288 0.000 0.980 212 S CB 2.350 65.218 63.200 -0.554 0.000 1.048 212 S HN 0.405 nan 8.310 nan 0.000 0.483 213 I N 3.075 123.447 120.570 -0.330 0.000 2.448 213 I HA 0.291 4.418 4.170 -0.073 0.000 0.281 213 I C -1.310 174.653 176.117 -0.257 0.000 1.027 213 I CA -0.611 60.569 61.300 -0.199 0.000 1.111 213 I CB 0.864 38.807 38.000 -0.095 0.000 1.236 213 I HN 0.606 nan 8.210 nan 0.000 0.452 214 Y N 4.119 124.442 120.300 0.038 0.000 2.425 214 Y HA 0.276 4.773 4.550 -0.089 0.000 0.331 214 Y C 1.185 177.086 175.900 0.003 0.000 1.157 214 Y CA -0.274 57.839 58.100 0.021 0.000 1.372 214 Y CB 0.806 39.278 38.460 0.020 0.000 1.253 214 Y HN 0.464 nan 8.280 nan 0.000 0.536 215 T N 0.044 114.679 114.554 0.135 0.000 2.863 215 T HA 0.738 5.044 4.350 -0.073 0.000 0.285 215 T C 0.335 175.072 174.700 0.062 0.000 1.009 215 T CA -0.376 61.763 62.100 0.064 0.000 0.989 215 T CB 1.516 70.391 68.868 0.012 0.000 1.004 215 T HN 1.251 nan 8.240 nan 0.000 0.455 216 G N 1.811 110.634 108.800 0.038 0.000 2.682 216 G HA2 -0.191 3.725 3.960 -0.073 0.000 0.256 216 G HA3 -0.191 3.725 3.960 -0.073 0.000 0.256 216 G C -0.212 174.708 174.900 0.032 0.000 1.333 216 G CA 0.172 45.287 45.100 0.024 0.000 0.904 216 G HN 1.010 nan 8.290 nan 0.000 0.569 217 E N 0.408 120.616 120.200 0.013 0.000 2.464 217 E HA 0.390 4.697 4.350 -0.073 0.000 0.260 217 E C -0.019 176.579 176.600 -0.004 0.000 1.318 217 E CA -0.352 56.047 56.400 -0.003 0.000 1.571 217 E CB -0.049 29.641 29.700 -0.016 0.000 1.525 217 E HN 0.487 nan 8.360 nan 0.000 0.449 218 N N 0.733 119.451 118.700 0.030 0.000 2.399 218 N HA 0.203 4.899 4.740 -0.073 0.000 0.284 218 N C 0.259 175.840 175.510 0.117 0.000 1.025 218 N CA -0.276 52.797 53.050 0.039 0.000 0.885 218 N CB 1.031 39.534 38.487 0.027 0.000 1.339 218 N HN 0.130 nan 8.380 nan 0.000 0.487 219 M N 1.706 121.358 119.600 0.086 0.000 2.492 219 M HA 0.141 4.578 4.480 -0.073 0.000 0.262 219 M C 0.145 176.565 176.300 0.200 0.000 1.090 219 M CA 0.416 55.832 55.300 0.193 0.000 1.110 219 M CB -0.052 32.595 32.600 0.078 0.000 1.407 219 M HN 0.438 nan 8.290 nan 0.000 0.470 220 R N 1.373 121.933 120.500 0.100 0.000 3.264 220 R HA -0.137 4.159 4.340 -0.073 0.000 0.251 220 R C -0.968 175.391 176.300 0.098 0.000 0.971 220 R CA 0.049 56.189 56.100 0.067 0.000 0.658 220 R CB -2.512 27.806 30.300 0.031 0.000 1.095 220 R HN 0.407 nan 8.270 nan 0.000 0.443 221 L N 0.735 122.002 121.223 0.073 0.000 2.540 221 L HA 0.048 4.344 4.340 -0.073 0.000 0.276 221 L C 1.370 178.354 176.870 0.190 0.000 1.212 221 L CA 0.884 55.788 54.840 0.105 0.000 0.893 221 L CB 0.578 42.653 42.059 0.026 0.000 1.138 221 L HN 0.289 nan 8.230 nan 0.000 0.491 222 T N 2.620 117.302 114.554 0.214 0.000 2.893 222 T HA 0.386 4.692 4.350 -0.073 0.000 0.291 222 T C -0.293 174.437 174.700 0.049 0.000 1.028 222 T CA -1.008 61.201 62.100 0.182 0.000 0.995 222 T CB 1.767 70.674 68.868 0.065 0.000 1.051 222 T HN 0.605 nan 8.240 nan 0.000 0.470 223 R N 2.279 122.691 120.500 -0.147 0.000 2.438 223 R HA 0.542 4.838 4.340 -0.073 0.000 0.287 223 R C -1.000 175.045 176.300 -0.424 0.000 1.077 223 R CA -0.466 55.234 56.100 -0.667 0.000 1.034 223 R CB 0.535 30.486 30.300 -0.582 0.000 0.993 223 R HN 0.593 nan 8.270 nan 0.000 0.459 224 V N 4.529 124.111 119.914 -0.554 0.000 2.384 224 V HA 0.245 4.321 4.120 -0.073 0.000 0.287 224 V C 0.422 176.430 176.094 -0.144 0.000 1.020 224 V CA -0.607 61.474 62.300 -0.365 0.000 0.850 224 V CB 1.407 32.821 31.823 -0.682 0.000 0.987 224 V HN 0.996 nan 8.190 nan 0.000 0.436 225 T N 1.090 115.588 114.554 -0.092 0.000 2.937 225 T HA 0.387 4.694 4.350 -0.073 0.000 0.283 225 T C 0.939 175.263 174.700 -0.625 0.000 1.012 225 T CA -0.632 61.379 62.100 -0.148 0.000 0.997 225 T CB 1.782 70.556 68.868 -0.156 0.000 1.136 225 T HN 0.525 nan 8.240 nan 0.000 0.551 226 K N 0.050 119.816 120.400 -1.057 0.000 2.148 226 K HA -0.088 4.188 4.320 -0.073 0.000 0.204 226 K C 2.361 178.557 176.600 -0.673 0.000 1.050 226 K CA 1.282 56.630 56.287 -1.564 0.000 0.942 226 K CB -0.449 31.251 32.500 -1.332 0.000 0.724 226 K HN 0.568 nan 8.250 nan 0.000 0.446 227 S N 0.918 116.374 115.700 -0.407 0.000 2.368 227 S HA -0.149 4.277 4.470 -0.073 0.000 0.225 227 S C 1.326 175.825 174.600 -0.170 0.000 1.030 227 S CA 1.611 59.676 58.200 -0.224 0.000 0.999 227 S CB -0.276 62.830 63.200 -0.156 0.000 0.844 227 S HN 0.363 nan 8.310 nan 0.000 0.459 228 D N 1.404 121.705 120.400 -0.166 0.000 2.117 228 D HA 0.002 4.598 4.640 -0.073 0.000 0.198 228 D C 2.242 178.584 176.300 0.070 0.000 0.982 228 D CA 1.220 55.184 54.000 -0.059 0.000 0.828 228 D CB -0.615 40.207 40.800 0.037 0.000 0.967 228 D HN 0.505 nan 8.370 nan 0.000 0.464 229 A N 0.851 123.658 122.820 -0.021 0.000 1.940 229 A HA -0.153 4.123 4.320 -0.073 0.000 0.219 229 A C 2.558 180.202 177.584 0.099 0.000 1.176 229 A CA 1.197 53.292 52.037 0.097 0.000 0.631 229 A CB -0.733 18.225 19.000 -0.069 0.000 0.814 229 A HN 0.144 nan 8.150 nan 0.000 0.446 230 V N 0.874 120.781 119.914 -0.011 0.000 2.295 230 V HA -0.284 3.792 4.120 -0.073 0.000 0.246 230 V C 2.469 178.603 176.094 0.068 0.000 1.049 230 V CA 2.184 64.495 62.300 0.018 0.000 1.024 230 V CB -0.944 30.857 31.823 -0.037 0.000 0.648 230 V HN 0.774 nan 8.190 nan 0.000 0.447 231 N N -0.838 117.885 118.700 0.039 0.000 2.084 231 N HA -0.222 4.474 4.740 -0.073 0.000 0.190 231 N C 2.016 177.642 175.510 0.193 0.000 1.030 231 N CA 1.753 54.837 53.050 0.055 0.000 0.849 231 N CB -0.173 38.296 38.487 -0.029 0.000 1.012 231 N HN 0.491 nan 8.380 nan 0.000 0.423 232 Y N 1.451 121.859 120.300 0.181 0.000 2.165 232 Y HA -0.163 4.342 4.550 -0.075 0.000 0.286 232 Y C 2.628 178.651 175.900 0.205 0.000 1.155 232 Y CA 1.503 59.693 58.100 0.149 0.000 1.164 232 Y CB -0.507 37.875 38.460 -0.130 0.000 0.978 232 Y HN 0.253 nan 8.280 nan 0.000 0.513 233 E N 0.306 120.692 120.200 0.310 0.000 2.072 233 E HA -0.199 4.107 4.350 -0.073 0.000 0.191 233 E C 1.902 178.675 176.600 0.287 0.000 0.985 233 E CA 1.326 57.874 56.400 0.247 0.000 0.801 233 E CB 0.012 29.800 29.700 0.147 0.000 0.750 233 E HN 0.415 nan 8.360 nan 0.000 0.452 234 K N 0.136 120.681 120.400 0.241 0.000 2.103 234 K HA -0.068 4.208 4.320 -0.073 0.000 0.204 234 K C 2.218 178.973 176.600 0.259 0.000 1.052 234 K CA 0.727 57.158 56.287 0.241 0.000 0.945 234 K CB 0.057 32.638 32.500 0.134 0.000 0.722 234 K HN -0.028 nan 8.250 nan 0.000 0.443 235 K N 0.582 121.117 120.400 0.226 0.000 2.001 235 K HA -0.004 4.272 4.320 -0.073 0.000 0.208 235 K C 2.064 178.802 176.600 0.231 0.000 1.048 235 K CA 1.113 57.485 56.287 0.141 0.000 0.932 235 K CB -0.135 32.363 32.500 -0.003 0.000 0.715 235 K HN 0.136 nan 8.250 nan 0.000 0.437 236 M N -0.260 119.554 119.600 0.356 0.000 2.229 236 M HA -0.139 4.297 4.480 -0.073 0.000 0.264 236 M C 2.136 178.607 176.300 0.286 0.000 1.063 236 M CA 1.213 56.697 55.300 0.306 0.000 1.114 236 M CB -0.922 31.878 32.600 0.334 0.000 1.387 236 M HN 0.082 nan 8.290 nan 0.000 0.420 237 Y N 0.113 120.564 120.300 0.251 0.000 2.200 237 Y HA -0.278 4.228 4.550 -0.074 0.000 0.290 237 Y C 2.536 178.555 175.900 0.197 0.000 1.137 237 Y CA 1.492 59.762 58.100 0.284 0.000 1.163 237 Y CB -0.707 37.955 38.460 0.335 0.000 0.988 237 Y HN 0.246 nan 8.280 nan 0.000 0.518 238 Y N 0.040 120.361 120.300 0.036 0.000 2.128 238 Y HA -0.263 4.242 4.550 -0.074 0.000 0.284 238 Y C 2.281 178.080 175.900 -0.168 0.000 1.154 238 Y CA 1.935 59.976 58.100 -0.098 0.000 1.149 238 Y CB -0.948 37.467 38.460 -0.075 0.000 0.976 238 Y HN 0.231 nan 8.280 nan 0.000 0.505 239 L N 1.101 122.160 121.223 -0.273 0.000 1.989 239 L HA -0.256 4.040 4.340 -0.073 0.000 0.211 239 L C 1.993 178.642 176.870 -0.368 0.000 1.071 239 L CA 2.318 56.934 54.840 -0.372 0.000 0.749 239 L CB -1.060 40.913 42.059 -0.144 0.000 0.890 239 L HN 0.240 nan 8.230 nan 0.000 0.431 240 N N -0.330 118.219 118.700 -0.253 0.000 2.142 240 N HA -0.186 4.510 4.740 -0.073 0.000 0.186 240 N C 1.868 177.126 175.510 -0.421 0.000 1.023 240 N CA 1.356 54.210 53.050 -0.328 0.000 0.852 240 N CB -0.216 38.109 38.487 -0.270 0.000 0.998 240 N HN 0.292 nan 8.380 nan 0.000 0.424 241 K N 0.681 120.835 120.400 -0.410 0.000 2.044 241 K HA 0.100 4.377 4.320 -0.073 0.000 0.204 241 K C 1.674 178.093 176.600 -0.301 0.000 1.049 241 K CA 0.815 56.897 56.287 -0.342 0.000 0.945 241 K CB 0.025 32.107 32.500 -0.695 0.000 0.724 241 K HN -0.025 nan 8.250 nan 0.000 0.440 242 I N -0.240 120.085 120.570 -0.407 0.000 2.726 242 I HA -0.052 4.074 4.170 -0.073 0.000 0.243 242 I C 2.199 178.057 176.117 -0.432 0.000 1.082 242 I CA 0.590 61.656 61.300 -0.389 0.000 1.447 242 I CB -1.168 36.552 38.000 -0.466 0.000 1.250 242 I HN -0.109 nan 8.210 nan 0.000 0.453 243 V N 1.835 121.370 119.914 -0.632 0.000 2.233 243 V HA -0.247 3.829 4.120 -0.073 0.000 0.247 243 V C 2.586 178.283 176.094 -0.662 0.000 1.050 243 V CA 1.879 63.794 62.300 -0.640 0.000 1.010 243 V CB -0.922 30.469 31.823 -0.719 0.000 0.637 243 V HN 0.368 nan 8.190 nan 0.000 0.444 244 R N 0.595 120.760 120.500 -0.557 0.000 2.285 244 R HA -0.034 4.262 4.340 -0.073 0.000 0.213 244 R C 1.212 177.435 176.300 -0.129 0.000 1.068 244 R CA 0.758 56.680 56.100 -0.297 0.000 1.004 244 R CB -0.314 29.877 30.300 -0.183 0.000 0.873 244 R HN 0.532 nan 8.270 nan 0.000 0.467 245 N N 0.794 119.392 118.700 -0.170 0.000 2.295 245 N HA 0.033 4.729 4.740 -0.073 0.000 0.221 245 N C -0.474 175.002 175.510 -0.055 0.000 1.129 245 N CA 0.384 53.382 53.050 -0.087 0.000 0.836 245 N CB 0.529 38.959 38.487 -0.095 0.000 1.040 245 N HN 0.049 nan 8.380 nan 0.000 0.494 246 K N 0.595 120.964 120.400 -0.051 0.000 2.156 246 K HA 0.418 4.694 4.320 -0.073 0.000 0.250 246 K C -0.275 176.351 176.600 0.043 0.000 0.955 246 K CA -0.722 55.551 56.287 -0.023 0.000 0.855 246 K CB 2.606 35.066 32.500 -0.067 0.000 1.101 246 K HN -0.289 nan 8.250 nan 0.000 0.434 247 V N 2.180 122.106 119.914 0.021 0.000 2.394 247 V HA 0.165 4.241 4.120 -0.073 0.000 0.282 247 V C -0.108 175.981 176.094 -0.009 0.000 1.031 247 V CA -0.906 61.414 62.300 0.034 0.000 0.881 247 V CB 1.660 33.494 31.823 0.018 0.000 0.982 247 V HN 0.391 nan 8.190 nan 0.000 0.451 248 V N 6.646 126.543 119.914 -0.028 0.000 2.322 248 V HA 0.058 4.135 4.120 -0.073 0.000 0.258 248 V C 1.258 177.290 176.094 -0.102 0.000 1.074 248 V CA 0.139 62.332 62.300 -0.179 0.000 0.909 248 V CB 0.933 32.417 31.823 -0.565 0.000 1.090 248 V HN 0.865 nan 8.190 nan 0.000 0.486 249 V N 2.209 122.072 119.914 -0.086 0.000 2.594 249 V HA -0.154 3.922 4.120 -0.073 0.000 0.253 249 V C 1.727 177.789 176.094 -0.053 0.000 1.069 249 V CA 1.979 64.246 62.300 -0.055 0.000 1.082 249 V CB -0.726 31.070 31.823 -0.045 0.000 0.680 249 V HN 0.921 nan 8.190 nan 0.000 0.469 250 N N -0.535 118.119 118.700 -0.077 0.000 2.314 250 N HA 0.032 4.728 4.740 -0.073 0.000 0.200 250 N C 0.103 175.620 175.510 0.012 0.000 1.135 250 N CA -0.296 52.728 53.050 -0.042 0.000 0.835 250 N CB -0.022 38.437 38.487 -0.046 0.000 0.989 250 N HN 0.575 nan 8.380 nan 0.000 0.478 251 F N 2.278 122.097 119.950 -0.219 0.000 2.313 251 F HA 0.302 4.786 4.527 -0.072 0.000 0.369 251 F C -0.386 175.377 175.800 -0.062 0.000 1.109 251 F CA -2.203 55.684 58.000 -0.188 0.000 1.132 251 F CB 0.496 39.285 39.000 -0.353 0.000 1.291 251 F HN -0.162 nan 8.300 nan 0.000 0.496 252 D N 5.694 125.985 120.400 -0.182 0.000 2.470 252 D HA 0.118 4.714 4.640 -0.073 0.000 0.226 252 D C -1.503 174.591 176.300 -0.343 0.000 1.196 252 D CA 0.641 54.509 54.000 -0.220 0.000 0.979 252 D CB -0.474 40.276 40.800 -0.083 0.000 1.059 252 D HN 0.472 nan 8.370 nan 0.000 0.515 253 Y N 2.246 122.120 120.300 -0.710 0.000 2.597 253 Y HA 0.331 4.838 4.550 -0.071 0.000 0.340 253 Y C -1.949 173.713 175.900 -0.396 0.000 1.097 253 Y CA -2.002 55.702 58.100 -0.660 0.000 1.037 253 Y CB 1.776 39.440 38.460 -1.327 0.000 1.305 253 Y HN 0.099 nan 8.280 nan 0.000 0.463 254 P HA -0.149 nan 4.420 nan 0.000 0.217 254 P C -0.554 176.588 177.300 -0.264 0.000 1.148 254 P CA 1.553 64.408 63.100 -0.408 0.000 0.828 254 P CB 0.259 31.663 31.700 -0.492 0.000 0.783 255 N N -0.852 117.741 118.700 -0.179 0.000 2.354 255 N HA 0.110 4.806 4.740 -0.073 0.000 0.287 255 N C 0.011 175.551 175.510 0.050 0.000 1.016 255 N CA -0.154 52.773 53.050 -0.204 0.000 0.871 255 N CB 1.338 39.377 38.487 -0.747 0.000 1.299 255 N HN -0.050 nan 8.380 nan 0.000 0.482 256 Q N 0.943 120.778 119.800 0.057 0.000 2.319 256 Q HA 0.109 4.405 4.340 -0.073 0.000 0.202 256 Q C -0.514 175.651 176.000 0.274 0.000 0.896 256 Q CA -0.002 55.930 55.803 0.214 0.000 0.942 256 Q CB 0.592 29.375 28.738 0.075 0.000 1.083 256 Q HN 0.564 nan 8.270 nan 0.000 0.510 257 E N 0.155 120.505 120.200 0.251 0.000 2.437 257 E HA -0.136 4.171 4.350 -0.073 0.000 0.263 257 E C 0.149 176.946 176.600 0.329 0.000 1.030 257 E CA 0.043 56.610 56.400 0.279 0.000 0.934 257 E CB 0.299 30.198 29.700 0.331 0.000 0.943 257 E HN 0.142 nan 8.360 nan 0.000 0.444 258 Y N 2.750 123.116 120.300 0.110 0.000 2.139 258 Y HA -0.342 4.164 4.550 -0.073 0.000 0.282 258 Y C 1.404 177.337 175.900 0.055 0.000 1.179 258 Y CA 2.322 60.462 58.100 0.066 0.000 1.161 258 Y CB 0.038 38.485 38.460 -0.022 0.000 0.970 258 Y HN 0.621 nan 8.280 nan 0.000 0.511 259 D N -1.190 119.206 120.400 -0.007 0.000 2.182 259 D HA -0.201 4.396 4.640 -0.073 0.000 0.201 259 D C 1.760 177.813 176.300 -0.411 0.000 0.986 259 D CA 1.576 55.331 54.000 -0.409 0.000 0.847 259 D CB -0.413 39.864 40.800 -0.871 0.000 0.942 259 D HN 0.484 nan 8.370 nan 0.000 0.467 260 Y N -0.985 119.314 120.300 -0.002 0.000 2.337 260 Y HA -0.036 4.472 4.550 -0.070 0.000 0.293 260 Y C 1.960 177.918 175.900 0.097 0.000 1.123 260 Y CA 0.341 58.584 58.100 0.238 0.000 1.201 260 Y CB -0.298 38.438 38.460 0.461 0.000 1.011 260 Y HN -0.045 nan 8.280 nan 0.000 0.545 261 F N 0.011 119.816 119.950 -0.242 0.000 2.113 261 F HA -0.194 4.292 4.527 -0.068 0.000 0.297 261 F C 2.588 178.055 175.800 -0.555 0.000 1.103 261 F CA 1.971 59.374 58.000 -0.995 0.000 1.248 261 F CB -0.957 37.437 39.000 -1.010 0.000 0.999 261 F HN 0.187 nan 8.300 nan 0.000 0.475 262 H N -0.592 118.037 119.070 -0.735 0.000 2.353 262 H HA -0.218 4.293 4.556 -0.074 0.000 0.300 262 H C 2.425 177.532 175.328 -0.368 0.000 1.090 262 H CA 1.533 57.151 56.048 -0.715 0.000 1.327 262 H CB -0.121 29.214 29.762 -0.712 0.000 1.383 262 H HN 0.405 nan 8.280 nan 0.000 0.508 263 M N -0.046 119.447 119.600 -0.179 0.000 2.149 263 M HA -0.249 4.187 4.480 -0.073 0.000 0.261 263 M C 2.049 178.338 176.300 -0.019 0.000 1.064 263 M CA 1.739 56.987 55.300 -0.086 0.000 1.102 263 M CB -0.294 32.371 32.600 0.108 0.000 1.369 263 M HN 0.368 nan 8.290 nan 0.000 0.408 264 Y N 0.385 120.609 120.300 -0.125 0.000 2.165 264 Y HA -0.255 4.252 4.550 -0.072 0.000 0.286 264 Y C 1.536 177.352 175.900 -0.140 0.000 1.155 264 Y CA 2.019 60.040 58.100 -0.132 0.000 1.164 264 Y CB -0.492 37.878 38.460 -0.150 0.000 0.978 264 Y HN 0.241 nan 8.280 nan 0.000 0.513 265 F N -0.698 119.183 119.950 -0.117 0.000 2.365 265 F HA -0.174 4.306 4.527 -0.077 0.000 0.300 265 F C 2.161 177.886 175.800 -0.125 0.000 1.090 265 F CA 1.130 59.044 58.000 -0.142 0.000 1.408 265 F CB -0.410 38.410 39.000 -0.300 0.000 1.060 265 F HN 0.128 nan 8.300 nan 0.000 0.534 266 M N -1.088 118.490 119.600 -0.037 0.000 2.191 266 M HA -0.100 4.336 4.480 -0.073 0.000 0.262 266 M C 2.135 178.483 176.300 0.080 0.000 1.083 266 M CA 1.348 56.628 55.300 -0.034 0.000 1.154 266 M CB -0.560 31.906 32.600 -0.222 0.000 1.344 266 M HN 0.047 nan 8.290 nan 0.000 0.431 267 L N 0.399 121.591 121.223 -0.052 0.000 2.191 267 L HA -0.162 4.134 4.340 -0.073 0.000 0.212 267 L C 2.617 179.382 176.870 -0.175 0.000 1.103 267 L CA 0.995 55.779 54.840 -0.093 0.000 0.769 267 L CB -0.776 41.207 42.059 -0.126 0.000 0.908 267 L HN 0.400 nan 8.230 nan 0.000 0.438 268 R N 0.244 120.576 120.500 -0.281 0.000 2.237 268 R HA -0.110 4.186 4.340 -0.073 0.000 0.219 268 R C 1.766 177.950 176.300 -0.194 0.000 1.080 268 R CA 1.597 57.506 56.100 -0.318 0.000 0.995 268 R CB -0.778 29.267 30.300 -0.425 0.000 0.875 268 R HN 0.368 nan 8.270 nan 0.000 0.462 269 T N -2.131 112.361 114.554 -0.103 0.000 3.107 269 T HA 0.225 4.531 4.350 -0.073 0.000 0.249 269 T C 0.620 175.176 174.700 -0.240 0.000 1.096 269 T CA -0.376 61.651 62.100 -0.122 0.000 1.012 269 T CB 0.206 69.105 68.868 0.052 0.000 0.977 269 T HN -0.019 nan 8.240 nan 0.000 0.527 270 V N 2.298 122.124 119.914 -0.146 0.000 2.583 270 V HA 0.331 4.407 4.120 -0.073 0.000 0.287 270 V C -0.335 175.698 176.094 -0.102 0.000 1.051 270 V CA -1.041 61.212 62.300 -0.078 0.000 1.010 270 V CB 0.051 31.867 31.823 -0.010 0.000 0.988 270 V HN 0.376 nan 8.190 nan 0.000 0.478 271 Y N 2.671 123.080 120.300 0.182 0.000 2.301 271 Y HA 0.535 5.034 4.550 -0.085 0.000 0.325 271 Y C 0.415 176.430 175.900 0.192 0.000 1.203 271 Y CA -0.130 58.062 58.100 0.154 0.000 1.255 271 Y CB 1.359 39.889 38.460 0.117 0.000 1.232 271 Y HN 0.676 nan 8.280 nan 0.000 0.501 272 C N 3.366 122.856 119.300 0.317 0.000 2.782 272 C HA 0.343 4.760 4.460 -0.073 0.000 0.328 272 C C 0.625 175.700 174.990 0.141 0.000 1.145 272 C CA -0.847 58.319 59.018 0.247 0.000 1.358 272 C CB 0.798 28.750 27.740 0.354 0.000 1.841 272 C HN 0.937 nan 8.230 nan 0.000 0.477 273 N N 1.843 120.575 118.700 0.053 0.000 2.457 273 N HA 0.010 4.706 4.740 -0.073 0.000 0.180 273 N C 0.355 175.816 175.510 -0.081 0.000 1.050 273 N CA 0.462 53.508 53.050 -0.007 0.000 0.906 273 N CB 0.106 38.576 38.487 -0.027 0.000 0.968 273 N HN 0.698 nan 8.380 nan 0.000 0.445 274 K N 0.735 121.049 120.400 -0.142 0.000 2.326 274 K HA 0.090 4.366 4.320 -0.073 0.000 0.275 274 K C -0.532 175.751 176.600 -0.529 0.000 1.018 274 K CA 0.180 56.236 56.287 -0.384 0.000 0.962 274 K CB 0.591 32.737 32.500 -0.590 0.000 0.953 274 K HN -0.174 nan 8.250 nan 0.000 0.475 275 T N 4.112 118.335 114.554 -0.552 0.000 2.837 275 T HA 0.424 4.731 4.350 -0.073 0.000 0.285 275 T C -0.921 173.394 174.700 -0.641 0.000 0.984 275 T CA -0.290 61.560 62.100 -0.416 0.000 1.049 275 T CB 0.169 68.913 68.868 -0.206 0.000 0.947 275 T HN 0.339 nan 8.240 nan 0.000 0.472 276 F N 2.166 122.079 119.950 -0.063 0.000 2.579 276 F HA 0.444 4.926 4.527 -0.074 0.000 0.324 276 F C -1.370 174.419 175.800 -0.019 0.000 1.058 276 F CA -2.224 55.745 58.000 -0.052 0.000 0.944 276 F CB 0.760 39.732 39.000 -0.047 0.000 1.245 276 F HN 0.381 nan 8.300 nan 0.000 0.477 277 P HA 0.034 nan 4.420 nan 0.000 0.216 277 P C -0.071 177.295 177.300 0.110 0.000 1.153 277 P CA 1.117 64.285 63.100 0.114 0.000 0.844 277 P CB 0.110 31.869 31.700 0.097 0.000 0.787 278 T N -6.584 108.046 114.554 0.127 0.000 2.838 278 T HA 0.339 4.645 4.350 -0.073 0.000 0.292 278 T C 0.900 175.646 174.700 0.078 0.000 1.113 278 T CA -0.461 61.698 62.100 0.097 0.000 1.008 278 T CB 1.121 70.045 68.868 0.093 0.000 1.259 278 T HN -0.323 nan 8.240 nan 0.000 0.520 279 T N 0.141 114.733 114.554 0.063 0.000 2.857 279 T HA 0.002 4.308 4.350 -0.073 0.000 0.266 279 T C 1.816 176.511 174.700 -0.009 0.000 1.048 279 T CA 1.260 63.361 62.100 0.000 0.000 1.139 279 T CB -0.317 68.557 68.868 0.010 0.000 0.874 279 T HN 0.683 nan 8.240 nan 0.000 0.455 280 K N 1.215 121.706 120.400 0.153 0.000 2.032 280 K HA -0.094 4.182 4.320 -0.073 0.000 0.209 280 K C 2.502 179.170 176.600 0.114 0.000 1.048 280 K CA 1.385 57.838 56.287 0.277 0.000 0.927 280 K CB -0.340 32.331 32.500 0.284 0.000 0.712 280 K HN 0.274 nan 8.250 nan 0.000 0.441 281 A N 1.525 124.362 122.820 0.029 0.000 1.940 281 A HA -0.213 4.064 4.320 -0.073 0.000 0.219 281 A C 2.068 179.412 177.584 -0.400 0.000 1.176 281 A CA 1.831 53.841 52.037 -0.046 0.000 0.631 281 A CB -0.476 18.573 19.000 0.081 0.000 0.814 281 A HN 0.397 nan 8.150 nan 0.000 0.446 282 K N -0.342 119.690 120.400 -0.612 0.000 2.025 282 K HA -0.077 4.199 4.320 -0.073 0.000 0.207 282 K C 1.857 178.162 176.600 -0.492 0.000 1.049 282 K CA 1.572 57.193 56.287 -1.111 0.000 0.933 282 K CB -0.262 31.904 32.500 -0.557 0.000 0.714 282 K HN 0.236 nan 8.250 nan 0.000 0.438 283 V N 1.931 121.672 119.914 -0.287 0.000 2.343 283 V HA -0.258 3.818 4.120 -0.073 0.000 0.247 283 V C 2.360 178.466 176.094 0.021 0.000 1.051 283 V CA 1.557 63.744 62.300 -0.189 0.000 1.036 283 V CB -0.373 31.186 31.823 -0.440 0.000 0.654 283 V HN 0.320 nan 8.190 nan 0.000 0.451 284 L N -1.276 120.009 121.223 0.104 0.000 2.042 284 L HA -0.218 4.078 4.340 -0.073 0.000 0.210 284 L C 2.359 179.252 176.870 0.038 0.000 1.076 284 L CA 1.990 56.891 54.840 0.102 0.000 0.749 284 L CB -0.585 41.491 42.059 0.028 0.000 0.893 284 L HN 0.357 nan 8.230 nan 0.000 0.432 285 F N 0.287 120.152 119.950 -0.141 0.000 2.102 285 F HA -0.224 4.258 4.527 -0.075 0.000 0.298 285 F C 2.229 178.026 175.800 -0.005 0.000 1.105 285 F CA 1.499 59.461 58.000 -0.064 0.000 1.239 285 F CB -0.137 38.794 39.000 -0.115 0.000 0.991 285 F HN -0.136 nan 8.300 nan 0.000 0.474 286 L N 0.021 121.303 121.223 0.099 0.000 2.017 286 L HA -0.268 4.028 4.340 -0.073 0.000 0.208 286 L C 2.675 179.535 176.870 -0.017 0.000 1.073 286 L CA 1.915 56.795 54.840 0.067 0.000 0.745 286 L CB -0.901 41.193 42.059 0.059 0.000 0.894 286 L HN 0.298 nan 8.230 nan 0.000 0.432 287 Q N -0.034 119.753 119.800 -0.022 0.000 2.061 287 Q HA -0.309 3.987 4.340 -0.073 0.000 0.204 287 Q C 2.224 178.141 176.000 -0.139 0.000 0.984 287 Q CA 2.073 57.837 55.803 -0.064 0.000 0.846 287 Q CB -0.134 28.570 28.738 -0.056 0.000 0.902 287 Q HN 0.512 nan 8.270 nan 0.000 0.421 288 Q N -0.193 119.510 119.800 -0.161 0.000 2.061 288 Q HA -0.201 4.095 4.340 -0.073 0.000 0.204 288 Q C 2.172 178.123 176.000 -0.082 0.000 0.984 288 Q CA 1.931 57.644 55.803 -0.150 0.000 0.846 288 Q CB -0.317 28.313 28.738 -0.181 0.000 0.902 288 Q HN 0.361 nan 8.270 nan 0.000 0.421 289 S N -0.087 115.515 115.700 -0.164 0.000 2.370 289 S HA -0.157 4.269 4.470 -0.073 0.000 0.226 289 S C 1.932 176.595 174.600 0.106 0.000 1.033 289 S CA 1.402 59.577 58.200 -0.042 0.000 1.011 289 S CB -0.340 62.831 63.200 -0.047 0.000 0.852 289 S HN 0.479 nan 8.310 nan 0.000 0.457 290 I N -0.001 120.559 120.570 -0.016 0.000 2.202 290 I HA -0.101 4.026 4.170 -0.073 0.000 0.242 290 I C 2.010 178.183 176.117 0.094 0.000 1.091 290 I CA 1.153 62.341 61.300 -0.186 0.000 1.368 290 I CB -0.408 37.468 38.000 -0.206 0.000 1.058 290 I HN 0.274 nan 8.210 nan 0.000 0.410 291 F N 0.914 120.807 119.950 -0.096 0.000 2.134 291 F HA -0.166 4.316 4.527 -0.075 0.000 0.299 291 F C 2.694 178.476 175.800 -0.030 0.000 1.097 291 F CA 1.335 59.298 58.000 -0.061 0.000 1.264 291 F CB -0.759 38.220 39.000 -0.034 0.000 1.001 291 F HN -0.041 nan 8.300 nan 0.000 0.479 292 R N -0.460 120.153 120.500 0.188 0.000 2.073 292 R HA -0.231 4.065 4.340 -0.073 0.000 0.234 292 R C 2.401 178.749 176.300 0.080 0.000 1.134 292 R CA 1.769 57.933 56.100 0.106 0.000 0.952 292 R CB -0.851 29.502 30.300 0.088 0.000 0.850 292 R HN 0.283 nan 8.270 nan 0.000 0.433 293 F N 1.214 121.170 119.950 0.010 0.000 2.134 293 F HA -0.126 4.359 4.527 -0.069 0.000 0.299 293 F C 1.639 177.384 175.800 -0.092 0.000 1.097 293 F CA 1.456 59.461 58.000 0.008 0.000 1.264 293 F CB -0.073 38.995 39.000 0.114 0.000 1.001 293 F HN -0.001 nan 8.300 nan 0.000 0.479 294 L N 0.157 121.312 121.223 -0.113 0.000 2.599 294 L HA 0.026 4.322 4.340 -0.073 0.000 0.230 294 L C 0.153 176.811 176.870 -0.352 0.000 1.141 294 L CA 0.462 55.116 54.840 -0.310 0.000 0.877 294 L CB -0.920 41.026 42.059 -0.189 0.000 1.009 294 L HN 0.236 nan 8.230 nan 0.000 0.447 295 N N 0.393 118.967 118.700 -0.211 0.000 2.783 295 N HA -0.165 4.532 4.740 -0.073 0.000 0.247 295 N C -0.730 174.776 175.510 -0.007 0.000 1.089 295 N CA 0.461 53.449 53.050 -0.104 0.000 0.690 295 N CB -1.048 37.359 38.487 -0.133 0.000 0.991 295 N HN 0.261 nan 8.380 nan 0.000 0.552 296 I N 0.039 120.591 120.570 -0.030 0.000 2.378 296 I HA 0.413 4.539 4.170 -0.073 0.000 0.291 296 I C -1.681 174.515 176.117 0.131 0.000 0.992 296 I CA -1.939 59.339 61.300 -0.038 0.000 1.154 296 I CB 1.455 39.206 38.000 -0.413 0.000 1.315 296 I HN -0.115 nan 8.210 nan 0.000 0.448 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.192 63.100 0.154 0.000 0.800 297 P CB 0.000 31.762 31.700 0.103 0.000 0.726