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 2hv2_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTKRVKKXGK EEXKEXFDLV IYAFNQEPTA ERQERFEKLL SHTQSYGFLI DATA SEQUENCE DEQLTSQVXA TPFQVNFHGV RYPXAGIGYV ASYPEYRGEG GISAIXKEXL DATA SEQUENCE ADLAKQKVAL SYLAPFSYPF YRQYGYEQTF EQAEYTIKTE DWPRVKRVPG DATA SEQUENCE TIKRVSWADG KEVIKDVYLE NQRAHSGGVI RETWWLDYTL NRASKPNNQA DATA SEQUENCE IYYSSEGKAE GYVIYRIAAG TFEIVEWNYL TNTAFKALAG FIGSHSGSVQ DATA SEQUENCE SFHWINGFAG KDLNDLXPTP AASVKILPYX XARIVELQTF LEKYPFQSGE DATA SEQUENCE KETYSLEIED SYGPWNEGIW TITIDEQGKA TVTKGAAXXX XTAALKADIQ DATA SEQUENCE TWTQLFLGYR SAETLSFYER LQGDATIAQR LGQRLVKGXP ILEDYF 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.107 62.100 0.012 0.000 1.349 2 T CB 0.000 68.885 68.868 0.029 0.000 0.612 3 T N 4.192 118.730 114.554 -0.026 0.000 2.761 3 T HA 0.425 4.775 4.350 -0.000 0.000 0.296 3 T C -0.495 174.143 174.700 -0.103 0.000 0.934 3 T CA -0.215 61.857 62.100 -0.047 0.000 1.091 3 T CB -0.060 68.779 68.868 -0.047 0.000 0.896 3 T HN 0.381 nan 8.240 nan 0.000 0.515 4 K N 5.721 126.053 120.400 -0.114 0.000 2.358 4 K HA 0.540 4.860 4.320 -0.000 0.000 0.260 4 K C -0.302 176.144 176.600 -0.257 0.000 0.956 4 K CA -0.911 55.216 56.287 -0.267 0.000 0.834 4 K CB 1.975 34.417 32.500 -0.097 0.000 1.102 4 K HN 0.667 nan 8.250 nan 0.000 0.431 5 R N -0.138 120.125 120.500 -0.396 0.000 2.740 5 R HA 0.527 4.867 4.340 -0.000 0.000 0.273 5 R C -0.954 175.255 176.300 -0.152 0.000 0.998 5 R CA -1.012 54.983 56.100 -0.175 0.000 0.900 5 R CB 0.924 31.165 30.300 -0.098 0.000 1.223 5 R HN 0.132 nan 8.270 nan 0.000 0.466 6 V N 1.507 121.458 119.914 0.062 0.000 2.567 6 V HA 0.425 4.545 4.120 -0.000 0.000 0.289 6 V C -0.042 176.115 176.094 0.105 0.000 1.049 6 V CA -0.395 62.004 62.300 0.165 0.000 0.969 6 V CB 1.311 33.281 31.823 0.245 0.000 0.995 6 V HN 0.728 nan 8.190 nan 0.000 0.471 7 K N 3.795 124.259 120.400 0.107 0.000 2.513 7 K HA 0.451 4.771 4.320 -0.000 0.000 0.251 7 K C -0.481 176.124 176.600 0.010 0.000 0.939 7 K CA -0.781 55.533 56.287 0.046 0.000 0.793 7 K CB 1.957 34.459 32.500 0.004 0.000 1.241 7 K HN 0.630 nan 8.250 nan 0.000 0.431 11 K N -0.460 119.910 120.400 -0.051 0.000 2.362 11 K HA 0.032 4.352 4.320 -0.000 0.000 0.200 11 K C 1.958 178.554 176.600 -0.006 0.000 1.046 11 K CA 1.249 57.517 56.287 -0.032 0.000 0.952 11 K CB 0.092 32.561 32.500 -0.052 0.000 0.753 11 K HN 0.390 nan 8.250 nan 0.000 0.466 12 E N 0.609 120.803 120.200 -0.010 0.000 2.268 12 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 12 E C -0.156 176.456 176.600 0.021 0.000 0.995 12 E CA 0.884 57.284 56.400 0.001 0.000 0.836 12 E CB 0.178 29.873 29.700 -0.008 0.000 0.763 12 E HN 0.239 nan 8.360 nan 0.000 0.491 19 D N 1.389 121.683 120.400 -0.176 0.000 2.123 19 D HA -0.055 4.584 4.640 -0.000 0.000 0.200 19 D C 2.178 178.465 176.300 -0.022 0.000 0.976 19 D CA 1.618 55.549 54.000 -0.116 0.000 0.831 19 D CB -0.337 40.504 40.800 0.067 0.000 0.974 19 D HN 0.326 nan 8.370 nan 0.000 0.469 20 L N 0.676 121.884 121.223 -0.025 0.000 2.046 20 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 20 L C 2.100 178.904 176.870 -0.108 0.000 1.077 20 L CA 1.453 56.169 54.840 -0.207 0.000 0.747 20 L CB -0.587 41.279 42.059 -0.322 0.000 0.896 20 L HN -0.117 nan 8.230 nan 0.000 0.432 21 V N -0.424 119.405 119.914 -0.140 0.000 2.453 21 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 21 V C 2.545 178.596 176.094 -0.072 0.000 1.048 21 V CA 1.193 63.447 62.300 -0.076 0.000 1.049 21 V CB -0.418 31.195 31.823 -0.350 0.000 0.672 21 V HN 0.353 nan 8.190 nan 0.000 0.457 22 I N -0.616 119.761 120.570 -0.321 0.000 2.226 22 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 22 I C 2.342 178.427 176.117 -0.053 0.000 1.100 22 I CA 1.986 63.127 61.300 -0.265 0.000 1.374 22 I CB -1.026 36.657 38.000 -0.527 0.000 1.057 22 I HN 0.399 nan 8.210 nan 0.000 0.413 23 Y N 1.746 122.002 120.300 -0.074 0.000 2.145 23 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 23 Y C 2.615 178.496 175.900 -0.032 0.000 1.145 23 Y CA 2.073 60.173 58.100 0.001 0.000 1.148 23 Y CB -0.214 38.332 38.460 0.143 0.000 0.981 23 Y HN 0.113 nan 8.280 nan 0.000 0.507 24 A N -0.549 122.320 122.820 0.082 0.000 1.873 24 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 24 A C 1.712 179.052 177.584 -0.406 0.000 1.186 24 A CA 1.641 53.586 52.037 -0.154 0.000 0.616 24 A CB -1.225 17.678 19.000 -0.162 0.000 0.823 24 A HN 0.490 nan 8.150 nan 0.000 0.442 25 F N -0.924 119.010 119.950 -0.027 0.000 2.732 25 F HA 0.210 4.737 4.527 -0.000 0.000 0.303 25 F C 0.882 176.658 175.800 -0.041 0.000 1.110 25 F CA 0.162 58.169 58.000 0.011 0.000 1.355 25 F CB -0.601 38.482 39.000 0.138 0.000 1.081 25 F HN 0.358 nan 8.300 nan 0.000 0.565 26 N N 1.618 120.296 118.700 -0.036 0.000 2.738 26 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 26 N C -0.623 174.873 175.510 -0.023 0.000 1.047 26 N CA 0.368 53.357 53.050 -0.101 0.000 0.707 26 N CB -0.841 37.564 38.487 -0.136 0.000 0.937 26 N HN 0.466 nan 8.380 nan 0.000 0.545 27 Q N 0.287 120.087 119.800 0.001 0.000 2.235 27 Q HA 0.299 4.639 4.340 -0.000 0.000 0.256 27 Q C -0.121 175.868 176.000 -0.018 0.000 0.951 27 Q CA -0.823 54.991 55.803 0.019 0.000 0.890 27 Q CB 1.111 29.877 28.738 0.048 0.000 1.279 27 Q HN 0.507 nan 8.270 nan 0.000 0.444 28 E N 2.257 122.460 120.200 0.005 0.000 2.283 28 E HA 0.224 4.574 4.350 -0.000 0.000 0.278 28 E C -2.189 174.434 176.600 0.038 0.000 1.027 28 E CA -2.109 54.296 56.400 0.008 0.000 0.843 28 E CB 0.559 30.269 29.700 0.016 0.000 1.062 28 E HN 0.252 nan 8.360 nan 0.000 0.401 29 P HA -0.015 nan 4.420 nan 0.000 0.226 29 P C -0.214 177.195 177.300 0.182 0.000 1.783 29 P CA -0.154 63.044 63.100 0.164 0.000 0.980 29 P CB -0.462 31.327 31.700 0.148 0.000 1.967 30 T N -2.390 112.246 114.554 0.137 0.000 2.860 30 T HA 0.363 4.713 4.350 -0.000 0.000 0.299 30 T C 1.634 176.387 174.700 0.088 0.000 1.045 30 T CA -0.062 62.092 62.100 0.091 0.000 1.071 30 T CB 1.092 69.998 68.868 0.063 0.000 0.985 30 T HN 0.102 nan 8.240 nan 0.000 0.537 31 A N 1.430 124.281 122.820 0.051 0.000 1.892 31 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 31 A C 2.221 179.822 177.584 0.028 0.000 1.188 31 A CA 1.968 54.021 52.037 0.027 0.000 0.631 31 A CB -1.185 17.826 19.000 0.018 0.000 0.822 31 A HN 1.058 nan 8.150 nan 0.000 0.447 32 E N -0.905 119.316 120.200 0.035 0.000 2.409 32 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 32 E C 1.950 178.588 176.600 0.064 0.000 1.024 32 E CA 1.054 57.475 56.400 0.036 0.000 0.861 32 E CB -0.186 29.526 29.700 0.020 0.000 0.788 32 E HN 0.625 nan 8.360 nan 0.000 0.521 33 R N 0.073 120.632 120.500 0.098 0.000 2.237 33 R HA 0.075 4.415 4.340 -0.000 0.000 0.195 33 R C 2.189 178.593 176.300 0.172 0.000 0.956 33 R CA 0.199 56.404 56.100 0.176 0.000 1.029 33 R CB 0.228 30.660 30.300 0.220 0.000 0.972 33 R HN 0.200 nan 8.270 nan 0.000 0.493 34 Q N 0.452 120.233 119.800 -0.033 0.000 2.119 34 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 34 Q C 1.347 177.291 176.000 -0.094 0.000 0.972 34 Q CA 1.508 57.078 55.803 -0.388 0.000 0.847 34 Q CB 0.216 28.675 28.738 -0.464 0.000 0.903 34 Q HN 0.398 nan 8.270 nan 0.000 0.433 35 E N 0.083 120.284 120.200 0.002 0.000 2.051 35 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 35 E C 2.086 178.771 176.600 0.143 0.000 0.991 35 E CA 0.941 57.375 56.400 0.057 0.000 0.799 35 E CB 0.007 29.738 29.700 0.053 0.000 0.748 35 E HN 0.192 nan 8.360 nan 0.000 0.449 36 R N -0.299 120.317 120.500 0.193 0.000 2.096 36 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 36 R C 2.244 178.816 176.300 0.452 0.000 1.127 36 R CA 1.166 57.461 56.100 0.324 0.000 0.968 36 R CB -0.339 30.104 30.300 0.239 0.000 0.861 36 R HN 0.189 nan 8.270 nan 0.000 0.440 37 F N 1.875 121.961 119.950 0.226 0.000 2.186 37 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 37 F C 2.183 178.055 175.800 0.120 0.000 1.090 37 F CA 1.512 59.639 58.000 0.210 0.000 1.307 37 F CB -0.003 39.087 39.000 0.149 0.000 1.019 37 F HN -0.084 nan 8.300 nan 0.000 0.489 38 E N 0.274 120.559 120.200 0.141 0.000 2.051 38 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 38 E C 2.264 178.853 176.600 -0.018 0.000 0.991 38 E CA 1.218 57.632 56.400 0.023 0.000 0.799 38 E CB -0.103 29.617 29.700 0.033 0.000 0.748 38 E HN 0.021 nan 8.360 nan 0.000 0.449 39 K N 0.290 120.738 120.400 0.080 0.000 1.985 39 K HA -0.157 4.162 4.320 -0.000 0.000 0.210 39 K C 2.209 178.823 176.600 0.023 0.000 1.047 39 K CA 0.985 57.337 56.287 0.108 0.000 0.932 39 K CB -0.725 31.941 32.500 0.277 0.000 0.716 39 K HN 0.166 nan 8.250 nan 0.000 0.439 40 L N 1.599 122.838 121.223 0.027 0.000 2.013 40 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 40 L C 2.245 179.005 176.870 -0.184 0.000 1.073 40 L CA 1.557 56.346 54.840 -0.086 0.000 0.753 40 L CB -0.644 41.424 42.059 0.016 0.000 0.890 40 L HN 0.195 nan 8.230 nan 0.000 0.432 41 L N -0.591 120.463 121.223 -0.283 0.000 2.131 41 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 41 L C 2.572 179.280 176.870 -0.270 0.000 1.092 41 L CA 2.061 56.708 54.840 -0.322 0.000 0.759 41 L CB -0.845 40.965 42.059 -0.416 0.000 0.903 41 L HN 0.706 nan 8.230 nan 0.000 0.435 42 S N -2.176 113.350 115.700 -0.291 0.000 2.507 42 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 42 S C 1.454 175.657 174.600 -0.662 0.000 0.988 42 S CA 0.464 58.415 58.200 -0.416 0.000 0.944 42 S CB -0.465 62.480 63.200 -0.426 0.000 0.762 42 S HN 0.587 nan 8.310 nan 0.000 0.526 43 H N 0.350 119.115 119.070 -0.507 0.000 2.784 43 H HA 0.346 4.902 4.556 -0.000 0.000 0.273 43 H C -0.201 174.889 175.328 -0.396 0.000 1.112 43 H CA 0.184 55.865 56.048 -0.610 0.000 1.162 43 H CB 0.703 29.704 29.762 -1.268 0.000 1.586 43 H HN 0.386 nan 8.280 nan 0.000 0.548 44 T N 0.332 114.758 114.554 -0.214 0.000 2.907 44 T HA 0.251 4.601 4.350 -0.000 0.000 0.290 44 T C -0.404 174.210 174.700 -0.144 0.000 1.066 44 T CA -0.758 61.248 62.100 -0.156 0.000 1.012 44 T CB 2.871 71.677 68.868 -0.103 0.000 1.184 44 T HN -0.025 nan 8.240 nan 0.000 0.522 45 Q N 1.601 121.345 119.800 -0.093 0.000 2.394 45 Q HA 0.493 4.833 4.340 -0.000 0.000 0.259 45 Q C -0.447 175.515 176.000 -0.064 0.000 1.021 45 Q CA -0.295 55.431 55.803 -0.127 0.000 0.805 45 Q CB 1.074 29.743 28.738 -0.115 0.000 1.226 45 Q HN 0.665 nan 8.270 nan 0.000 0.476 46 S N 4.041 119.680 115.700 -0.102 0.000 2.565 46 S HA 0.468 4.938 4.470 -0.000 0.000 0.274 46 S C -1.171 173.364 174.600 -0.108 0.000 1.309 46 S CA -0.199 58.007 58.200 0.010 0.000 1.043 46 S CB 0.258 63.475 63.200 0.028 0.000 0.939 46 S HN 0.510 nan 8.310 nan 0.000 0.504 47 Y N 2.239 122.576 120.300 0.062 0.000 2.328 47 Y HA 0.552 5.102 4.550 -0.000 0.000 0.336 47 Y C 0.890 176.847 175.900 0.094 0.000 0.960 47 Y CA -0.607 57.534 58.100 0.068 0.000 1.134 47 Y CB 1.672 40.173 38.460 0.068 0.000 1.166 47 Y HN 0.844 nan 8.280 nan 0.000 0.464 48 G N 1.956 110.874 108.800 0.197 0.000 2.437 48 G HA2 0.460 4.420 3.960 -0.000 0.000 0.319 48 G HA3 0.460 4.420 3.960 -0.000 0.000 0.319 48 G C -1.901 173.139 174.900 0.234 0.000 1.158 48 G CA -0.430 44.776 45.100 0.177 0.000 0.899 48 G HN 0.429 nan 8.290 nan 0.000 0.502 49 F N 1.135 121.115 119.950 0.050 0.000 2.426 49 F HA 0.598 5.124 4.527 -0.000 0.000 0.348 49 F C -0.448 175.342 175.800 -0.016 0.000 1.124 49 F CA -1.188 56.827 58.000 0.024 0.000 1.008 49 F CB 1.370 40.383 39.000 0.022 0.000 1.139 49 F HN 0.146 nan 8.300 nan 0.000 0.452 50 L N 7.722 128.679 121.223 -0.443 0.000 2.305 50 L HA 0.508 4.848 4.340 -0.000 0.000 0.284 50 L C -0.654 175.910 176.870 -0.510 0.000 1.013 50 L CA -0.660 53.977 54.840 -0.339 0.000 0.819 50 L CB 1.697 43.635 42.059 -0.201 0.000 1.227 50 L HN 0.502 nan 8.230 nan 0.000 0.417 51 I N 3.405 123.745 120.570 -0.384 0.000 2.330 51 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 51 I C -0.180 175.837 176.117 -0.166 0.000 1.001 51 I CA -0.438 60.686 61.300 -0.294 0.000 1.193 51 I CB 1.139 38.976 38.000 -0.271 0.000 1.345 51 I HN 0.636 nan 8.210 nan 0.000 0.461 52 D N 6.045 126.377 120.400 -0.115 0.000 2.686 52 D HA -0.187 4.453 4.640 -0.000 0.000 0.235 52 D C 0.406 176.666 176.300 -0.067 0.000 1.160 52 D CA 0.874 54.834 54.000 -0.065 0.000 0.645 52 D CB -0.483 40.303 40.800 -0.025 0.000 1.039 52 D HN 0.674 nan 8.370 nan 0.000 0.423 53 E N -2.326 117.818 120.200 -0.093 0.000 3.065 53 E HA -0.250 4.100 4.350 -0.000 0.000 0.277 53 E C 0.164 176.732 176.600 -0.052 0.000 1.008 53 E CA 1.059 57.415 56.400 -0.072 0.000 0.864 53 E CB -0.828 28.844 29.700 -0.046 0.000 1.439 53 E HN 0.570 nan 8.360 nan 0.000 0.445 54 Q N 0.011 119.774 119.800 -0.061 0.000 2.274 54 Q HA 0.455 4.795 4.340 -0.000 0.000 0.260 54 Q C 0.096 176.073 176.000 -0.039 0.000 0.974 54 Q CA -0.988 54.800 55.803 -0.024 0.000 0.876 54 Q CB 1.553 30.294 28.738 0.005 0.000 1.297 54 Q HN 0.153 nan 8.270 nan 0.000 0.446 55 L N 2.802 124.044 121.223 0.032 0.000 2.369 55 L HA 0.125 4.465 4.340 -0.000 0.000 0.279 55 L C 0.963 177.894 176.870 0.103 0.000 1.108 55 L CA 0.840 55.710 54.840 0.051 0.000 0.852 55 L CB 0.398 42.505 42.059 0.081 0.000 1.169 55 L HN 0.824 nan 8.230 nan 0.000 0.452 56 T N -0.465 114.114 114.554 0.042 0.000 3.026 56 T HA 0.313 4.663 4.350 -0.000 0.000 0.245 56 T C 0.790 175.531 174.700 0.068 0.000 1.004 56 T CA 0.288 62.437 62.100 0.082 0.000 1.069 56 T CB 0.067 68.769 68.868 -0.277 0.000 1.005 56 T HN 0.487 nan 8.240 nan 0.000 0.472 57 S N 0.555 116.334 115.700 0.131 0.000 2.671 57 S HA 0.747 5.217 4.470 -0.000 0.000 0.299 57 S C -1.548 173.134 174.600 0.136 0.000 1.116 57 S CA -0.786 57.481 58.200 0.111 0.000 0.912 57 S CB 2.254 65.525 63.200 0.119 0.000 1.130 57 S HN 0.527 nan 8.310 nan 0.000 0.501 58 Q N 1.255 121.140 119.800 0.142 0.000 2.468 58 Q HA 0.534 4.874 4.340 -0.000 0.000 0.263 58 Q C -2.179 173.947 176.000 0.210 0.000 0.979 58 Q CA -0.317 55.591 55.803 0.176 0.000 0.932 58 Q CB 1.574 30.404 28.738 0.154 0.000 1.462 58 Q HN 0.546 nan 8.270 nan 0.000 0.403 62 T N 5.210 119.672 114.554 -0.154 0.000 2.794 62 T HA 0.527 4.877 4.350 -0.000 0.000 0.296 62 T C -2.473 171.931 174.700 -0.493 0.000 0.949 62 T CA -0.680 61.204 62.100 -0.360 0.000 1.101 62 T CB 0.720 69.268 68.868 -0.534 0.000 0.905 62 T HN 0.483 nan 8.240 nan 0.000 0.516 63 P HA 0.376 nan 4.420 nan 0.000 0.276 63 P C -1.010 175.964 177.300 -0.544 0.000 1.243 63 P CA -0.196 62.705 63.100 -0.332 0.000 0.768 63 P CB 0.251 31.835 31.700 -0.193 0.000 0.856 64 F N 0.492 120.310 119.950 -0.219 0.000 2.631 64 F HA 0.455 4.982 4.527 -0.000 0.000 0.328 64 F C 0.807 176.536 175.800 -0.119 0.000 1.067 64 F CA -0.827 57.039 58.000 -0.225 0.000 0.969 64 F CB 1.933 40.717 39.000 -0.361 0.000 1.332 64 F HN 0.150 nan 8.300 nan 0.000 0.490 65 Q N 1.215 121.107 119.800 0.152 0.000 2.309 65 Q HA 0.665 5.005 4.340 -0.000 0.000 0.264 65 Q C -1.142 174.944 176.000 0.143 0.000 1.008 65 Q CA -1.016 54.861 55.803 0.124 0.000 0.853 65 Q CB 2.744 31.546 28.738 0.107 0.000 1.314 65 Q HN 0.544 nan 8.270 nan 0.000 0.448 66 V N -0.404 119.607 119.914 0.163 0.000 2.919 66 V HA 0.593 4.713 4.120 -0.000 0.000 0.316 66 V C -0.667 175.570 176.094 0.238 0.000 1.077 66 V CA -1.006 61.427 62.300 0.221 0.000 0.977 66 V CB 2.000 33.994 31.823 0.285 0.000 1.039 66 V HN 0.716 nan 8.190 nan 0.000 0.441 67 N N 2.049 120.891 118.700 0.238 0.000 2.527 67 N HA 0.307 5.047 4.740 -0.000 0.000 0.236 67 N C -1.458 174.196 175.510 0.240 0.000 0.999 67 N CA -0.539 52.615 53.050 0.174 0.000 0.935 67 N CB 0.753 39.314 38.487 0.123 0.000 1.132 67 N HN 0.799 nan 8.380 nan 0.000 0.511 68 F N 5.398 125.413 119.950 0.110 0.000 2.329 68 F HA 0.302 4.829 4.527 -0.000 0.000 0.362 68 F C 0.324 176.172 175.800 0.080 0.000 1.113 68 F CA -0.304 57.790 58.000 0.157 0.000 1.212 68 F CB -0.482 38.763 39.000 0.408 0.000 1.509 68 F HN 0.538 nan 8.300 nan 0.000 0.546 69 H N 3.252 122.162 119.070 -0.268 0.000 2.826 69 H HA -0.188 4.368 4.556 -0.000 0.000 0.306 69 H C 1.424 176.618 175.328 -0.222 0.000 1.235 69 H CA 0.952 56.813 56.048 -0.311 0.000 1.150 69 H CB -1.240 28.188 29.762 -0.556 0.000 1.409 69 H HN 1.015 nan 8.280 nan 0.000 0.420 70 G N -1.647 107.081 108.800 -0.120 0.000 2.345 70 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 70 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 70 G C 0.254 175.078 174.900 -0.126 0.000 1.058 70 G CA 0.015 45.032 45.100 -0.137 0.000 0.632 70 G HN 0.435 nan 8.290 nan 0.000 0.508 71 V N 2.378 122.213 119.914 -0.131 0.000 2.461 71 V HA 0.610 4.729 4.120 -0.000 0.000 0.275 71 V C 0.728 176.688 176.094 -0.225 0.000 1.047 71 V CA -0.473 61.687 62.300 -0.234 0.000 0.955 71 V CB 1.340 32.928 31.823 -0.393 0.000 0.988 71 V HN 0.364 nan 8.190 nan 0.000 0.471 72 R N 4.100 124.480 120.500 -0.201 0.000 2.267 72 R HA 0.419 4.759 4.340 -0.000 0.000 0.319 72 R C -0.997 175.220 176.300 -0.137 0.000 1.067 72 R CA -0.037 56.008 56.100 -0.091 0.000 0.936 72 R CB 0.027 30.304 30.300 -0.038 0.000 1.006 72 R HN 0.611 nan 8.270 nan 0.000 0.452 73 Y N 4.301 124.649 120.300 0.080 0.000 2.377 73 Y HA 0.402 4.952 4.550 -0.000 0.000 0.339 73 Y C -1.597 174.323 175.900 0.034 0.000 1.011 73 Y CA -2.489 55.649 58.100 0.064 0.000 1.093 73 Y CB 1.905 40.421 38.460 0.092 0.000 1.201 73 Y HN 0.537 nan 8.280 nan 0.000 0.455 77 G N 2.664 111.398 108.800 -0.110 0.000 2.457 77 G HA2 0.520 4.480 3.960 -0.000 0.000 0.316 77 G HA3 0.520 4.480 3.960 -0.000 0.000 0.316 77 G C -0.089 174.723 174.900 -0.147 0.000 1.030 77 G CA -0.272 44.596 45.100 -0.386 0.000 1.073 77 G HN 0.537 nan 8.290 nan 0.000 0.430 78 I N 1.901 122.519 120.570 0.080 0.000 2.474 78 I HA 0.630 4.800 4.170 -0.000 0.000 0.287 78 I C 0.926 177.107 176.117 0.107 0.000 1.048 78 I CA -0.578 60.765 61.300 0.071 0.000 1.383 78 I CB 0.715 38.721 38.000 0.010 0.000 1.412 78 I HN 0.532 nan 8.210 nan 0.000 0.531 79 G N 3.712 112.569 108.800 0.096 0.000 2.559 79 G HA2 0.398 4.358 3.960 -0.000 0.000 0.291 79 G HA3 0.398 4.358 3.960 -0.000 0.000 0.291 79 G C -1.268 173.719 174.900 0.146 0.000 1.424 79 G CA -0.635 44.497 45.100 0.053 0.000 0.786 79 G HN 0.306 nan 8.290 nan 0.000 0.485 80 Y N -1.782 118.563 120.300 0.074 0.000 3.007 80 Y HA -0.197 4.353 4.550 -0.000 0.000 0.212 80 Y C 1.320 177.412 175.900 0.320 0.000 1.180 80 Y CA 0.037 58.186 58.100 0.081 0.000 1.076 80 Y CB -1.890 36.618 38.460 0.080 0.000 1.254 80 Y HN 0.347 nan 8.280 nan 0.000 0.534 81 V N 0.639 120.860 119.914 0.511 0.000 2.409 81 V HA 0.406 4.526 4.120 -0.000 0.000 0.270 81 V C 0.756 177.069 176.094 0.365 0.000 1.019 81 V CA 0.350 62.897 62.300 0.412 0.000 1.066 81 V CB 0.313 32.395 31.823 0.431 0.000 1.021 81 V HN 0.504 nan 8.190 nan 0.000 0.476 82 A N 4.621 127.596 122.820 0.259 0.000 2.414 82 A HA 0.871 5.191 4.320 -0.000 0.000 0.306 82 A C -0.334 177.255 177.584 0.009 0.000 1.054 82 A CA -0.483 51.622 52.037 0.113 0.000 0.724 82 A CB 1.994 21.104 19.000 0.185 0.000 1.267 82 A HN 0.618 nan 8.150 nan 0.000 0.418 83 S N 0.125 115.793 115.700 -0.054 0.000 2.548 83 S HA 0.631 5.101 4.470 -0.000 0.000 0.286 83 S C -1.400 173.191 174.600 -0.014 0.000 1.098 83 S CA -0.298 57.890 58.200 -0.020 0.000 0.930 83 S CB 0.726 63.954 63.200 0.047 0.000 1.070 83 S HN 0.479 nan 8.310 nan 0.000 0.480 84 Y N 3.252 123.635 120.300 0.137 0.000 2.346 84 Y HA 0.249 4.799 4.550 -0.000 0.000 0.330 84 Y C -1.123 174.825 175.900 0.080 0.000 1.178 84 Y CA -1.716 56.428 58.100 0.073 0.000 1.331 84 Y CB 0.258 38.782 38.460 0.107 0.000 1.253 84 Y HN 0.474 nan 8.280 nan 0.000 0.529 85 P HA -0.124 nan 4.420 nan 0.000 0.221 85 P C 0.335 177.628 177.300 -0.011 0.000 1.150 85 P CA 1.326 64.481 63.100 0.092 0.000 0.800 85 P CB 0.415 32.178 31.700 0.105 0.000 0.787 86 E N -0.822 119.282 120.200 -0.160 0.000 2.338 86 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 86 E C 0.223 176.568 176.600 -0.425 0.000 1.007 86 E CA 0.812 56.987 56.400 -0.375 0.000 0.849 86 E CB -0.923 28.377 29.700 -0.666 0.000 0.774 86 E HN 0.496 nan 8.360 nan 0.000 0.506 87 Y N 1.102 121.453 120.300 0.084 0.000 2.888 87 Y HA 0.302 4.852 4.550 -0.000 0.000 0.341 87 Y C -0.093 175.858 175.900 0.086 0.000 1.241 87 Y CA -0.824 57.336 58.100 0.100 0.000 1.440 87 Y CB 0.186 38.735 38.460 0.148 0.000 1.517 87 Y HN -0.261 nan 8.280 nan 0.000 0.518 88 R N 0.330 120.915 120.500 0.142 0.000 2.349 88 R HA 0.494 4.834 4.340 -0.000 0.000 0.299 88 R C 0.946 177.314 176.300 0.114 0.000 1.027 88 R CA -0.142 56.023 56.100 0.108 0.000 0.958 88 R CB 1.139 31.476 30.300 0.063 0.000 1.047 88 R HN 0.764 nan 8.270 nan 0.000 0.468 89 G N 1.802 110.664 108.800 0.103 0.000 2.198 89 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 89 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 89 G C 0.453 175.413 174.900 0.101 0.000 1.025 89 G CA 0.090 45.244 45.100 0.090 0.000 0.769 89 G HN 0.637 nan 8.290 nan 0.000 0.507 90 E N -0.448 119.822 120.200 0.118 0.000 2.452 90 E HA 0.259 4.609 4.350 -0.000 0.000 0.197 90 E C 1.946 178.560 176.600 0.022 0.000 1.022 90 E CA 0.919 57.400 56.400 0.133 0.000 0.890 90 E CB -0.097 29.745 29.700 0.237 0.000 0.918 90 E HN 1.565 nan 8.360 nan 0.000 0.496 91 G N 1.106 109.880 108.800 -0.043 0.000 2.176 91 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 91 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 91 G C 1.053 175.703 174.900 -0.416 0.000 1.024 91 G CA 0.491 45.523 45.100 -0.113 0.000 0.755 91 G HN 0.457 nan 8.290 nan 0.000 0.507 92 G N 0.028 108.425 108.800 -0.671 0.000 2.402 92 G HA2 0.003 3.963 3.960 -0.000 0.000 0.216 92 G HA3 0.003 3.963 3.960 -0.000 0.000 0.216 92 G C 1.688 176.252 174.900 -0.559 0.000 1.162 92 G CA 1.323 45.605 45.100 -1.363 0.000 0.777 92 G HN 0.470 nan 8.290 nan 0.000 0.539 93 I N 1.302 121.753 120.570 -0.198 0.000 2.286 93 I HA -0.061 4.109 4.170 -0.000 0.000 0.245 93 I C 2.854 178.876 176.117 -0.159 0.000 1.104 93 I CA 0.973 62.233 61.300 -0.066 0.000 1.397 93 I CB -1.029 37.056 38.000 0.141 0.000 1.072 93 I HN 0.098 nan 8.210 nan 0.000 0.417 94 S N 1.171 116.828 115.700 -0.072 0.000 2.368 94 S HA -0.121 4.348 4.470 -0.000 0.000 0.225 94 S C 2.231 176.852 174.600 0.036 0.000 1.030 94 S CA 1.396 59.619 58.200 0.038 0.000 0.999 94 S CB -0.224 63.116 63.200 0.233 0.000 0.844 94 S HN 0.541 nan 8.310 nan 0.000 0.459 95 A N 1.111 123.904 122.820 -0.044 0.000 1.898 95 A HA 0.103 4.423 4.320 -0.000 0.000 0.216 95 A C 1.188 178.806 177.584 0.057 0.000 1.181 95 A CA 0.636 52.691 52.037 0.030 0.000 0.620 95 A CB -0.545 18.474 19.000 0.031 0.000 0.819 95 A HN 0.422 nan 8.150 nan 0.000 0.442 102 A N 0.558 123.484 122.820 0.176 0.000 1.892 102 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 102 A C 1.655 179.084 177.584 -0.259 0.000 1.188 102 A CA 2.752 54.689 52.037 -0.166 0.000 0.631 102 A CB -0.708 18.325 19.000 0.055 0.000 0.822 102 A HN 0.576 nan 8.150 nan 0.000 0.447 103 D N -0.743 119.597 120.400 -0.100 0.000 2.178 103 D HA -0.060 4.580 4.640 -0.000 0.000 0.202 103 D C 1.781 178.036 176.300 -0.074 0.000 0.974 103 D CA 0.960 54.929 54.000 -0.052 0.000 0.841 103 D CB -0.146 40.707 40.800 0.088 0.000 0.953 103 D HN 0.450 nan 8.370 nan 0.000 0.478 104 L N -0.050 121.123 121.223 -0.083 0.000 2.109 104 L HA 0.012 4.351 4.340 -0.000 0.000 0.207 104 L C 2.599 179.381 176.870 -0.146 0.000 1.086 104 L CA 0.866 55.662 54.840 -0.072 0.000 0.760 104 L CB -0.484 41.555 42.059 -0.034 0.000 0.910 104 L HN 0.078 nan 8.230 nan 0.000 0.437 105 A N 0.537 123.180 122.820 -0.296 0.000 1.858 105 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 105 A C 2.320 179.670 177.584 -0.390 0.000 1.190 105 A CA 1.821 53.554 52.037 -0.507 0.000 0.617 105 A CB -0.415 17.748 19.000 -1.395 0.000 0.827 105 A HN 0.295 nan 8.150 nan 0.000 0.443 106 K N -0.489 119.701 120.400 -0.349 0.000 2.074 106 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 106 K C 1.971 178.494 176.600 -0.129 0.000 1.048 106 K CA 1.912 58.074 56.287 -0.208 0.000 0.926 106 K CB -0.209 32.200 32.500 -0.150 0.000 0.713 106 K HN 0.634 nan 8.250 nan 0.000 0.444 107 Q N 0.301 120.037 119.800 -0.107 0.000 2.444 107 Q HA 0.049 4.389 4.340 -0.000 0.000 0.206 107 Q C -0.458 175.508 176.000 -0.056 0.000 0.948 107 Q CA 0.121 55.885 55.803 -0.064 0.000 0.946 107 Q CB 0.502 29.213 28.738 -0.045 0.000 1.027 107 Q HN 0.092 nan 8.270 nan 0.000 0.513 108 K N -0.854 119.500 120.400 -0.077 0.000 3.251 108 K HA -0.129 4.191 4.320 -0.000 0.000 0.282 108 K C -0.764 175.828 176.600 -0.015 0.000 1.201 108 K CA 0.251 56.513 56.287 -0.043 0.000 0.827 108 K CB -2.541 29.950 32.500 -0.014 0.000 1.286 108 K HN 0.094 nan 8.250 nan 0.000 0.503 109 V N 0.857 120.751 119.914 -0.032 0.000 2.585 109 V HA 0.070 4.190 4.120 -0.000 0.000 0.296 109 V C 1.975 178.057 176.094 -0.021 0.000 1.035 109 V CA 1.036 63.325 62.300 -0.019 0.000 1.084 109 V CB 1.351 33.153 31.823 -0.036 0.000 0.953 109 V HN 0.505 nan 8.190 nan 0.000 0.483 110 A N 5.677 128.491 122.820 -0.009 0.000 1.878 110 A HA 0.310 4.630 4.320 -0.000 0.000 0.213 110 A C 0.702 178.158 177.584 -0.214 0.000 1.192 110 A CA 0.876 52.871 52.037 -0.070 0.000 0.619 110 A CB -0.003 18.954 19.000 -0.072 0.000 0.837 110 A HN 0.626 nan 8.150 nan 0.000 0.446 111 L N -1.884 119.214 121.223 -0.209 0.000 2.327 111 L HA 0.628 4.968 4.340 -0.000 0.000 0.258 111 L C -0.465 176.284 176.870 -0.201 0.000 1.024 111 L CA -0.589 54.095 54.840 -0.260 0.000 0.825 111 L CB 2.319 44.194 42.059 -0.306 0.000 1.386 111 L HN 0.084 nan 8.230 nan 0.000 0.417 112 S N -0.249 115.372 115.700 -0.132 0.000 2.572 112 S HA 0.706 5.176 4.470 -0.000 0.000 0.274 112 S C -1.733 173.043 174.600 0.293 0.000 1.150 112 S CA -0.436 57.769 58.200 0.009 0.000 0.944 112 S CB 0.816 64.090 63.200 0.123 0.000 1.071 112 S HN 0.312 nan 8.310 nan 0.000 0.479 113 Y N 3.433 123.874 120.300 0.236 0.000 2.509 113 Y HA 0.802 5.352 4.550 -0.000 0.000 0.341 113 Y C -0.083 175.941 175.900 0.207 0.000 1.038 113 Y CA -1.583 56.659 58.100 0.237 0.000 1.089 113 Y CB 1.557 40.130 38.460 0.188 0.000 1.241 113 Y HN 0.704 nan 8.280 nan 0.000 0.468 114 L N -0.329 120.970 121.223 0.127 0.000 2.540 114 L HA 1.018 5.358 4.340 -0.000 0.000 0.256 114 L C -1.107 175.533 176.870 -0.383 0.000 1.001 114 L CA -1.810 52.930 54.840 -0.166 0.000 0.843 114 L CB 1.568 43.361 42.059 -0.444 0.000 1.436 114 L HN 0.542 nan 8.230 nan 0.000 0.410 115 A N 1.849 124.416 122.820 -0.421 0.000 2.280 115 A HA 0.868 5.187 4.320 -0.000 0.000 0.320 115 A C -2.456 174.961 177.584 -0.279 0.000 1.366 115 A CA -1.177 50.644 52.037 -0.360 0.000 0.938 115 A CB -0.268 18.581 19.000 -0.251 0.000 1.157 115 A HN 0.652 nan 8.150 nan 0.000 0.536 116 P HA 0.268 nan 4.420 nan 0.000 0.290 116 P C 0.274 177.539 177.300 -0.058 0.000 1.276 116 P CA -0.543 62.379 63.100 -0.298 0.000 0.808 116 P CB 0.767 32.115 31.700 -0.586 0.000 0.966 117 F N 0.729 120.740 119.950 0.103 0.000 2.502 117 F HA 0.184 4.711 4.527 -0.000 0.000 0.298 117 F C 0.511 176.336 175.800 0.042 0.000 1.111 117 F CA 0.007 58.042 58.000 0.057 0.000 1.445 117 F CB -0.064 38.945 39.000 0.015 0.000 1.081 117 F HN 0.280 nan 8.300 nan 0.000 0.558 118 S N -1.268 113.945 115.700 -0.811 0.000 2.603 118 S HA 0.317 4.787 4.470 -0.000 0.000 0.274 118 S C -0.272 174.171 174.600 -0.262 0.000 1.168 118 S CA -0.764 57.102 58.200 -0.556 0.000 0.963 118 S CB 0.278 62.958 63.200 -0.867 0.000 1.078 118 S HN 0.201 nan 8.310 nan 0.000 0.477 119 Y N 3.729 123.996 120.300 -0.056 0.000 2.184 119 Y HA 0.144 4.694 4.550 -0.000 0.000 0.290 119 Y C -0.751 175.154 175.900 0.008 0.000 1.129 119 Y CA 1.590 59.705 58.100 0.025 0.000 1.144 119 Y CB -1.373 37.094 38.460 0.012 0.000 0.995 119 Y HN 0.519 nan 8.280 nan 0.000 0.513 120 P HA -0.218 nan 4.420 nan 0.000 0.216 120 P C 1.519 178.774 177.300 -0.074 0.000 1.150 120 P CA 1.479 64.588 63.100 0.015 0.000 0.837 120 P CB -0.297 31.408 31.700 0.008 0.000 0.786 121 F N -0.684 119.092 119.950 -0.289 0.000 2.095 121 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 121 F C 1.898 177.382 175.800 -0.527 0.000 1.104 121 F CA 1.697 59.425 58.000 -0.453 0.000 1.232 121 F CB -0.760 37.837 39.000 -0.673 0.000 0.987 121 F HN -0.117 nan 8.300 nan 0.000 0.475 122 Y N -0.699 119.534 120.300 -0.112 0.000 2.517 122 Y HA 0.083 4.633 4.550 -0.000 0.000 0.281 122 Y C 2.436 178.278 175.900 -0.096 0.000 1.125 122 Y CA 0.562 58.592 58.100 -0.117 0.000 1.283 122 Y CB -0.409 37.999 38.460 -0.087 0.000 1.042 122 Y HN -0.026 nan 8.280 nan 0.000 0.547 123 R N 1.423 121.929 120.500 0.010 0.000 2.148 123 R HA -0.186 4.154 4.340 -0.000 0.000 0.227 123 R C 2.138 178.365 176.300 -0.120 0.000 1.103 123 R CA 1.465 57.575 56.100 0.017 0.000 0.983 123 R CB -0.094 30.220 30.300 0.024 0.000 0.874 123 R HN 0.557 nan 8.270 nan 0.000 0.451 124 Q N -0.860 118.720 119.800 -0.368 0.000 2.291 124 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 124 Q C 0.455 176.145 176.000 -0.517 0.000 0.976 124 Q CA 1.458 56.978 55.803 -0.472 0.000 0.875 124 Q CB -0.203 28.113 28.738 -0.703 0.000 0.927 124 Q HN 0.561 nan 8.270 nan 0.000 0.450 125 Y N -0.178 119.961 120.300 -0.268 0.000 2.493 125 Y HA 0.382 4.932 4.550 -0.000 0.000 0.275 125 Y C 1.328 177.205 175.900 -0.039 0.000 1.183 125 Y CA -0.192 57.664 58.100 -0.406 0.000 1.258 125 Y CB 0.950 39.209 38.460 -0.335 0.000 1.108 125 Y HN 0.345 nan 8.280 nan 0.000 0.521 126 G N -1.064 107.799 108.800 0.104 0.000 2.194 126 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.236 126 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.236 126 G C -0.162 174.729 174.900 -0.015 0.000 0.987 126 G CA -0.571 44.546 45.100 0.028 0.000 0.635 126 G HN 0.292 nan 8.290 nan 0.000 0.520 127 Y N 0.738 121.070 120.300 0.053 0.000 2.326 127 Y HA 0.603 5.153 4.550 -0.000 0.000 0.333 127 Y C 0.738 176.662 175.900 0.039 0.000 1.240 127 Y CA 0.407 58.538 58.100 0.053 0.000 1.365 127 Y CB 1.126 39.634 38.460 0.081 0.000 1.289 127 Y HN 0.261 nan 8.280 nan 0.000 0.548 128 E N 0.751 121.049 120.200 0.162 0.000 2.372 128 E HA 0.172 4.522 4.350 -0.000 0.000 0.279 128 E C -1.556 175.062 176.600 0.030 0.000 0.946 128 E CA -0.860 55.593 56.400 0.088 0.000 0.769 128 E CB 1.357 31.068 29.700 0.019 0.000 1.230 128 E HN 0.551 nan 8.360 nan 0.000 0.442 129 Q N 1.424 121.237 119.800 0.022 0.000 2.247 129 Q HA 0.117 4.457 4.340 -0.000 0.000 0.288 129 Q C 0.005 175.622 176.000 -0.638 0.000 1.079 129 Q CA 1.357 57.088 55.803 -0.120 0.000 0.932 129 Q CB 0.327 29.012 28.738 -0.088 0.000 1.133 129 Q HN 0.731 nan 8.270 nan 0.000 0.377 130 T N 0.656 114.770 114.554 -0.734 0.000 3.041 130 T HA 0.285 4.635 4.350 -0.000 0.000 0.276 130 T C -0.194 173.856 174.700 -1.084 0.000 0.948 130 T CA -0.320 61.051 62.100 -1.215 0.000 0.885 130 T CB 0.223 68.644 68.868 -0.746 0.000 1.175 130 T HN 0.312 nan 8.240 nan 0.000 0.529 131 F N 1.101 120.909 119.950 -0.237 0.000 2.577 131 F HA 0.794 5.321 4.527 -0.000 0.000 0.318 131 F C 0.110 176.047 175.800 0.229 0.000 1.065 131 F CA -0.976 57.066 58.000 0.069 0.000 0.929 131 F CB 2.078 41.123 39.000 0.074 0.000 1.237 131 F HN -0.039 nan 8.300 nan 0.000 0.468 132 E N 0.699 121.188 120.200 0.481 0.000 2.393 132 E HA 0.473 4.823 4.350 -0.000 0.000 0.273 132 E C -1.421 175.330 176.600 0.252 0.000 0.918 132 E CA -1.087 55.529 56.400 0.361 0.000 0.773 132 E CB 2.760 32.680 29.700 0.366 0.000 1.275 132 E HN 0.538 nan 8.360 nan 0.000 0.451 133 Q N 0.227 120.060 119.800 0.055 0.000 2.351 133 Q HA 0.735 5.075 4.340 -0.000 0.000 0.273 133 Q C -1.346 174.564 176.000 -0.150 0.000 1.077 133 Q CA -1.084 54.666 55.803 -0.089 0.000 0.843 133 Q CB 2.282 30.842 28.738 -0.297 0.000 1.367 133 Q HN 0.511 nan 8.270 nan 0.000 0.449 134 A N 1.384 124.094 122.820 -0.184 0.000 2.303 134 A HA 0.370 4.690 4.320 -0.000 0.000 0.320 134 A C -0.939 176.416 177.584 -0.381 0.000 1.192 134 A CA -0.450 51.360 52.037 -0.379 0.000 0.821 134 A CB 0.841 19.639 19.000 -0.337 0.000 1.188 134 A HN 0.722 nan 8.150 nan 0.000 0.492 135 E N 2.638 122.612 120.200 -0.375 0.000 2.055 135 E HA 0.441 4.791 4.350 -0.000 0.000 0.274 135 E C -1.577 174.877 176.600 -0.243 0.000 0.949 135 E CA -0.291 55.979 56.400 -0.216 0.000 0.775 135 E CB 0.459 30.116 29.700 -0.072 0.000 1.097 135 E HN 0.617 nan 8.360 nan 0.000 0.404 136 Y N 2.291 122.592 120.300 0.000 0.000 2.320 136 Y HA 0.308 4.858 4.550 0.000 0.000 0.334 136 Y C 0.226 176.272 175.900 0.244 0.000 1.055 136 Y CA -0.453 57.724 58.100 0.129 0.000 1.143 136 Y CB 1.967 40.557 38.460 0.218 0.000 1.193 136 Y HN 0.281 nan 8.280 nan 0.000 0.477 137 T N 5.267 120.052 114.554 0.386 0.000 2.879 137 T HA 0.586 4.936 4.350 -0.000 0.000 0.290 137 T C -1.132 173.773 174.700 0.341 0.000 0.993 137 T CA -0.569 61.766 62.100 0.392 0.000 0.975 137 T CB 1.144 70.189 68.868 0.295 0.000 0.981 137 T HN 0.558 nan 8.240 nan 0.000 0.439 138 I N 2.322 123.127 120.570 0.391 0.000 2.569 138 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 138 I C -0.568 175.769 176.117 0.367 0.000 1.088 138 I CA -0.935 60.577 61.300 0.353 0.000 1.047 138 I CB 1.601 39.826 38.000 0.375 0.000 1.237 138 I HN 0.428 nan 8.210 nan 0.000 0.421 139 K N 3.787 124.342 120.400 0.258 0.000 2.414 139 K HA 0.040 4.359 4.320 -0.000 0.000 0.272 139 K C 1.015 177.795 176.600 0.300 0.000 0.993 139 K CA 0.169 56.587 56.287 0.218 0.000 0.964 139 K CB 0.953 33.538 32.500 0.142 0.000 0.925 139 K HN 0.657 nan 8.250 nan 0.000 0.487 140 T N 2.373 117.083 114.554 0.260 0.000 2.759 140 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 140 T C 1.063 175.938 174.700 0.292 0.000 1.042 140 T CA 1.858 64.165 62.100 0.344 0.000 1.140 140 T CB 0.003 68.952 68.868 0.134 0.000 0.864 140 T HN 0.591 nan 8.240 nan 0.000 0.455 141 E N 1.165 121.473 120.200 0.179 0.000 2.153 141 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 141 E C 1.812 178.490 176.600 0.131 0.000 0.988 141 E CA 1.210 57.688 56.400 0.130 0.000 0.811 141 E CB -0.198 29.553 29.700 0.085 0.000 0.746 141 E HN 0.515 nan 8.360 nan 0.000 0.466 142 D N -0.435 120.054 120.400 0.149 0.000 2.349 142 D HA -0.083 4.557 4.640 -0.000 0.000 0.224 142 D C -0.233 176.111 176.300 0.074 0.000 1.029 142 D CA 0.103 54.162 54.000 0.099 0.000 0.879 142 D CB -0.113 40.744 40.800 0.095 0.000 0.906 142 D HN 0.226 nan 8.370 nan 0.000 0.528 143 W N 4.268 125.553 121.300 -0.026 0.000 2.381 143 W HA 0.094 4.754 4.660 0.000 0.000 0.321 143 W C -2.144 174.292 176.519 -0.140 0.000 1.407 143 W CA -1.249 55.991 57.345 -0.175 0.000 1.274 143 W CB 0.473 29.689 29.460 -0.406 0.000 1.310 143 W HN -0.053 nan 8.180 nan 0.000 0.551 144 P HA 0.144 nan 4.420 nan 0.000 0.275 144 P C -0.437 176.797 177.300 -0.110 0.000 1.228 144 P CA 0.050 62.986 63.100 -0.273 0.000 0.786 144 P CB 0.751 32.232 31.700 -0.366 0.000 0.927 145 R N 0.903 121.375 120.500 -0.048 0.000 2.489 145 R HA 0.298 4.638 4.340 -0.000 0.000 0.287 145 R C -0.512 175.762 176.300 -0.044 0.000 1.053 145 R CA -0.204 55.886 56.100 -0.017 0.000 1.036 145 R CB 0.313 30.603 30.300 -0.016 0.000 0.966 145 R HN 0.301 nan 8.270 nan 0.000 0.432 146 V N 4.309 124.205 119.914 -0.030 0.000 2.407 146 V HA 0.215 4.335 4.120 -0.000 0.000 0.291 146 V C 0.215 176.288 176.094 -0.034 0.000 1.018 146 V CA -0.973 61.296 62.300 -0.051 0.000 0.842 146 V CB 1.520 33.304 31.823 -0.065 0.000 0.996 146 V HN 0.667 nan 8.190 nan 0.000 0.426 147 K N 3.300 123.681 120.400 -0.032 0.000 2.469 147 K HA 0.230 4.549 4.320 -0.000 0.000 0.274 147 K C 0.491 177.082 176.600 -0.015 0.000 0.983 147 K CA -0.137 56.139 56.287 -0.019 0.000 0.974 147 K CB 0.592 33.084 32.500 -0.014 0.000 0.913 147 K HN 0.587 nan 8.250 nan 0.000 0.493 148 R N 0.697 121.195 120.500 -0.002 0.000 2.801 148 R HA 0.243 4.583 4.340 -0.000 0.000 0.273 148 R C -0.500 175.810 176.300 0.017 0.000 1.080 148 R CA -0.381 55.725 56.100 0.010 0.000 1.197 148 R CB 0.601 30.914 30.300 0.021 0.000 1.109 148 R HN 0.228 nan 8.270 nan 0.000 0.535 149 V N 1.857 121.793 119.914 0.036 0.000 2.969 149 V HA 0.272 4.392 4.120 -0.000 0.000 0.304 149 V C -2.128 174.025 176.094 0.099 0.000 1.192 149 V CA -1.616 60.712 62.300 0.046 0.000 0.962 149 V CB 2.246 34.073 31.823 0.006 0.000 1.045 149 V HN 0.803 nan 8.190 nan 0.000 0.428 150 P HA 0.517 nan 4.420 nan 0.000 0.269 150 P C 0.084 177.526 177.300 0.236 0.000 1.217 150 P CA 0.939 64.119 63.100 0.134 0.000 0.783 150 P CB 0.586 32.349 31.700 0.105 0.000 0.898 151 G N 0.442 109.347 108.800 0.175 0.000 2.434 151 G HA2 0.220 4.180 3.960 -0.000 0.000 0.671 151 G HA3 0.220 4.180 3.960 -0.000 0.000 0.671 151 G C -1.146 173.807 174.900 0.087 0.000 1.280 151 G CA -0.395 44.774 45.100 0.114 0.000 0.975 151 G HN 0.794 nan 8.290 nan 0.000 0.510 152 T N -0.788 113.744 114.554 -0.036 0.000 2.893 152 T HA 0.723 5.073 4.350 -0.000 0.000 0.293 152 T C -0.068 174.695 174.700 0.105 0.000 1.027 152 T CA -0.647 61.490 62.100 0.061 0.000 0.988 152 T CB 2.113 71.004 68.868 0.037 0.000 1.043 152 T HN 0.751 nan 8.240 nan 0.000 0.461 153 I N 2.087 122.737 120.570 0.134 0.000 2.377 153 I HA 0.418 4.588 4.170 -0.000 0.000 0.293 153 I C 0.058 176.228 176.117 0.088 0.000 0.987 153 I CA -0.870 60.473 61.300 0.071 0.000 1.185 153 I CB 1.656 39.611 38.000 -0.076 0.000 1.341 153 I HN 0.402 nan 8.210 nan 0.000 0.455 154 K N 6.426 126.899 120.400 0.123 0.000 2.323 154 K HA 0.509 4.829 4.320 -0.000 0.000 0.259 154 K C -0.669 175.995 176.600 0.108 0.000 0.947 154 K CA -0.856 55.517 56.287 0.143 0.000 0.819 154 K CB 2.215 34.851 32.500 0.228 0.000 1.109 154 K HN 0.500 nan 8.250 nan 0.000 0.429 155 R N 1.269 121.852 120.500 0.139 0.000 2.490 155 R HA 0.378 4.717 4.340 -0.000 0.000 0.280 155 R C -0.468 175.912 176.300 0.134 0.000 1.077 155 R CA -0.350 55.856 56.100 0.176 0.000 1.065 155 R CB 1.007 31.455 30.300 0.246 0.000 1.003 155 R HN 0.217 nan 8.270 nan 0.000 0.470 156 V N 1.726 121.713 119.914 0.122 0.000 2.888 156 V HA 0.195 4.315 4.120 -0.000 0.000 0.309 156 V C -0.378 175.769 176.094 0.088 0.000 1.114 156 V CA -0.667 61.688 62.300 0.093 0.000 0.940 156 V CB 2.505 34.378 31.823 0.084 0.000 1.021 156 V HN 1.036 nan 8.190 nan 0.000 0.426 157 S N 3.958 119.701 115.700 0.072 0.000 2.614 157 S HA 0.148 4.618 4.470 -0.000 0.000 0.265 157 S C 0.899 175.575 174.600 0.127 0.000 1.303 157 S CA -0.158 58.099 58.200 0.095 0.000 1.000 157 S CB 0.757 64.001 63.200 0.073 0.000 0.935 157 S HN 0.973 nan 8.310 nan 0.000 0.551 158 W N 1.193 122.478 121.300 -0.024 0.000 2.381 158 W HA -0.121 4.539 4.660 -0.001 0.000 0.301 158 W C 2.128 178.636 176.519 -0.018 0.000 1.205 158 W CA 1.262 58.587 57.345 -0.032 0.000 1.285 158 W CB -0.735 28.700 29.460 -0.043 0.000 1.133 158 W HN 0.898 nan 8.180 nan 0.000 0.521 159 A N 0.697 123.517 122.820 -0.000 0.000 1.908 159 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 159 A C 1.615 179.113 177.584 -0.144 0.000 1.181 159 A CA 2.241 54.230 52.037 -0.080 0.000 0.627 159 A CB -0.975 18.038 19.000 0.022 0.000 0.818 159 A HN 0.253 nan 8.150 nan 0.000 0.445 160 D N -1.359 118.985 120.400 -0.094 0.000 2.249 160 D HA 0.063 4.702 4.640 -0.000 0.000 0.205 160 D C 1.712 177.943 176.300 -0.115 0.000 0.962 160 D CA 1.280 55.235 54.000 -0.075 0.000 0.860 160 D CB -0.146 40.642 40.800 -0.018 0.000 0.955 160 D HN 0.447 nan 8.370 nan 0.000 0.505 161 G N 0.716 109.405 108.800 -0.184 0.000 3.324 161 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.251 161 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.251 161 G C 1.342 175.995 174.900 -0.412 0.000 1.072 161 G CA -0.114 44.866 45.100 -0.200 0.000 0.787 161 G HN 0.242 nan 8.290 nan 0.000 0.537 162 K N 0.502 120.485 120.400 -0.694 0.000 2.097 162 K HA 0.037 4.357 4.320 -0.000 0.000 0.206 162 K C 1.725 178.031 176.600 -0.490 0.000 1.049 162 K CA 1.186 56.868 56.287 -1.009 0.000 0.933 162 K CB 0.042 31.706 32.500 -1.395 0.000 0.717 162 K HN 0.021 nan 8.250 nan 0.000 0.442 163 E N 1.171 121.193 120.200 -0.297 0.000 2.046 163 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 163 E C 2.320 178.854 176.600 -0.109 0.000 0.982 163 E CA 1.051 57.361 56.400 -0.150 0.000 0.800 163 E CB -0.354 29.293 29.700 -0.088 0.000 0.756 163 E HN 0.189 nan 8.360 nan 0.000 0.449 164 V N 1.694 121.544 119.914 -0.105 0.000 2.332 164 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 164 V C 2.428 178.467 176.094 -0.091 0.000 1.055 164 V CA 1.481 63.747 62.300 -0.056 0.000 1.038 164 V CB -0.508 31.300 31.823 -0.025 0.000 0.651 164 V HN 0.185 nan 8.190 nan 0.000 0.450 165 I N -0.391 120.041 120.570 -0.231 0.000 2.252 165 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 165 I C 2.592 178.582 176.117 -0.211 0.000 1.102 165 I CA 1.632 62.666 61.300 -0.442 0.000 1.385 165 I CB -0.354 37.259 38.000 -0.645 0.000 1.064 165 I HN 0.250 nan 8.210 nan 0.000 0.414 166 K N 0.851 121.187 120.400 -0.107 0.000 2.057 166 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 166 K C 1.665 178.354 176.600 0.148 0.000 1.049 166 K CA 1.832 58.151 56.287 0.053 0.000 0.931 166 K CB -0.010 32.505 32.500 0.025 0.000 0.714 166 K HN 0.222 nan 8.250 nan 0.000 0.440 167 D N 0.240 120.693 120.400 0.088 0.000 2.097 167 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 167 D C 1.989 178.378 176.300 0.148 0.000 0.989 167 D CA 1.143 55.206 54.000 0.106 0.000 0.827 167 D CB -0.323 40.518 40.800 0.069 0.000 0.966 167 D HN 0.037 nan 8.370 nan 0.000 0.456 168 V N 0.671 120.693 119.914 0.181 0.000 2.358 168 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 168 V C 2.229 178.499 176.094 0.294 0.000 1.047 168 V CA 1.390 63.837 62.300 0.245 0.000 1.035 168 V CB -0.682 31.357 31.823 0.360 0.000 0.658 168 V HN 0.172 nan 8.190 nan 0.000 0.452 169 Y N 0.710 121.195 120.300 0.308 0.000 2.097 169 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 169 Y C 2.229 178.223 175.900 0.158 0.000 1.152 169 Y CA 1.809 60.069 58.100 0.268 0.000 1.136 169 Y CB -0.414 38.214 38.460 0.281 0.000 0.975 169 Y HN 0.139 nan 8.280 nan 0.000 0.498 170 L N 0.198 121.460 121.223 0.065 0.000 2.079 170 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 170 L C 2.546 179.461 176.870 0.074 0.000 1.081 170 L CA 2.023 56.871 54.840 0.012 0.000 0.752 170 L CB -0.518 41.634 42.059 0.155 0.000 0.896 170 L HN 0.357 nan 8.230 nan 0.000 0.433 171 E N 0.655 120.905 120.200 0.082 0.000 2.216 171 E HA -0.131 4.218 4.350 -0.000 0.000 0.192 171 E C 0.789 177.397 176.600 0.014 0.000 0.988 171 E CA -0.002 56.477 56.400 0.131 0.000 0.834 171 E CB 0.179 29.933 29.700 0.090 0.000 0.772 171 E HN 0.549 nan 8.360 nan 0.000 0.479 172 N N -0.299 118.291 118.700 -0.185 0.000 2.508 172 N HA -0.074 4.665 4.740 -0.000 0.000 0.264 172 N C 0.571 175.692 175.510 -0.648 0.000 1.216 172 N CA 0.072 52.936 53.050 -0.309 0.000 0.943 172 N CB 0.976 39.307 38.487 -0.260 0.000 1.113 172 N HN -0.054 nan 8.380 nan 0.000 0.447 173 Q N 0.456 119.950 119.800 -0.510 0.000 2.297 173 Q HA 0.023 4.363 4.340 -0.000 0.000 0.204 173 Q C 1.161 176.866 176.000 -0.492 0.000 0.962 173 Q CA 0.757 56.229 55.803 -0.552 0.000 0.879 173 Q CB 0.154 28.757 28.738 -0.224 0.000 0.947 173 Q HN 0.618 nan 8.270 nan 0.000 0.462 174 R N -0.465 119.800 120.500 -0.392 0.000 2.235 174 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 174 R C 1.735 177.889 176.300 -0.243 0.000 1.059 174 R CA 0.853 56.802 56.100 -0.251 0.000 0.997 174 R CB -0.046 30.145 30.300 -0.180 0.000 0.884 174 R HN 0.091 nan 8.270 nan 0.000 0.462 175 A N 0.712 123.265 122.820 -0.445 0.000 2.206 175 A HA -0.068 4.252 4.320 -0.000 0.000 0.211 175 A C 0.726 178.246 177.584 -0.107 0.000 1.158 175 A CA 0.612 52.424 52.037 -0.375 0.000 0.761 175 A CB -0.416 18.139 19.000 -0.741 0.000 0.801 175 A HN 0.434 nan 8.150 nan 0.000 0.473 176 H N -1.217 117.763 119.070 -0.150 0.000 2.487 176 H HA 0.297 4.853 4.556 -0.000 0.000 0.290 176 H C -0.083 175.044 175.328 -0.336 0.000 1.081 176 H CA -0.061 55.879 56.048 -0.179 0.000 1.116 176 H CB 0.533 30.185 29.762 -0.183 0.000 1.560 176 H HN 0.312 nan 8.280 nan 0.000 0.548 177 S N 0.519 116.127 115.700 -0.152 0.000 2.384 177 S HA 0.303 4.773 4.470 -0.000 0.000 0.227 177 S C 1.162 175.888 174.600 0.209 0.000 1.257 177 S CA 0.229 58.269 58.200 -0.268 0.000 1.249 177 S CB 0.753 63.862 63.200 -0.150 0.000 1.018 177 S HN 0.773 nan 8.310 nan 0.000 0.478 178 G N 0.989 110.033 108.800 0.407 0.000 2.175 178 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.244 178 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.244 178 G C 0.396 175.591 174.900 0.491 0.000 0.982 178 G CA -0.378 45.107 45.100 0.641 0.000 0.641 178 G HN 0.875 nan 8.290 nan 0.000 0.527 179 G N -0.428 108.565 108.800 0.322 0.000 2.483 179 G HA2 0.554 4.514 3.960 -0.000 0.000 0.248 179 G HA3 0.554 4.514 3.960 -0.000 0.000 0.248 179 G C 0.504 175.577 174.900 0.288 0.000 1.248 179 G CA 0.254 45.519 45.100 0.275 0.000 0.838 179 G HN 0.935 nan 8.290 nan 0.000 0.566 180 V N 2.456 122.530 119.914 0.267 0.000 2.655 180 V HA 0.005 4.125 4.120 -0.000 0.000 0.300 180 V C 0.828 177.103 176.094 0.301 0.000 1.044 180 V CA 0.162 62.576 62.300 0.190 0.000 1.095 180 V CB 0.951 32.776 31.823 0.002 0.000 0.952 180 V HN 0.492 nan 8.190 nan 0.000 0.485 181 I N 6.487 127.201 120.570 0.241 0.000 2.329 181 I HA 0.215 4.385 4.170 -0.000 0.000 0.295 181 I C 0.766 177.026 176.117 0.237 0.000 1.109 181 I CA 0.131 61.582 61.300 0.252 0.000 1.297 181 I CB 0.045 38.150 38.000 0.175 0.000 1.433 181 I HN 0.531 nan 8.210 nan 0.000 0.509 182 R N 6.213 126.885 120.500 0.286 0.000 2.267 182 R HA 0.243 4.583 4.340 -0.000 0.000 0.319 182 R C -0.114 176.284 176.300 0.163 0.000 1.067 182 R CA -0.445 55.785 56.100 0.218 0.000 0.936 182 R CB 0.710 31.126 30.300 0.193 0.000 1.006 182 R HN 0.555 nan 8.270 nan 0.000 0.452 183 E N 0.995 121.258 120.200 0.106 0.000 2.392 183 E HA -0.003 4.347 4.350 -0.000 0.000 0.259 183 E C 0.667 177.308 176.600 0.067 0.000 1.108 183 E CA -0.197 56.265 56.400 0.104 0.000 0.916 183 E CB 0.801 30.602 29.700 0.168 0.000 0.989 183 E HN 0.465 nan 8.360 nan 0.000 0.432 184 T N 1.623 116.254 114.554 0.128 0.000 2.720 184 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 184 T C 1.481 176.279 174.700 0.162 0.000 1.037 184 T CA 1.578 63.757 62.100 0.131 0.000 1.144 184 T CB -0.198 68.753 68.868 0.138 0.000 0.864 184 T HN 0.679 nan 8.240 nan 0.000 0.444 185 W N 0.100 121.463 121.300 0.104 0.000 2.363 185 W HA -0.081 4.579 4.660 -0.000 0.000 0.296 185 W C 2.175 178.780 176.519 0.144 0.000 1.212 185 W CA 0.328 57.711 57.345 0.064 0.000 1.260 185 W CB -1.200 28.171 29.460 -0.147 0.000 1.131 185 W HN 0.364 nan 8.180 nan 0.000 0.530 186 W N 1.779 122.344 121.300 -1.225 0.000 2.418 186 W HA -0.170 4.490 4.660 0.000 0.000 0.292 186 W C 2.057 178.393 176.519 -0.304 0.000 1.213 186 W CA 0.869 57.545 57.345 -1.116 0.000 1.283 186 W CB -0.586 28.220 29.460 -1.090 0.000 1.119 186 W HN -0.152 nan 8.180 nan 0.000 0.542 187 L N 1.561 122.721 121.223 -0.104 0.000 2.083 187 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 187 L C 2.019 178.958 176.870 0.115 0.000 1.083 187 L CA 2.076 56.930 54.840 0.023 0.000 0.752 187 L CB -1.124 41.046 42.059 0.185 0.000 0.899 187 L HN -0.166 nan 8.230 nan 0.000 0.433 188 D N -1.939 118.572 120.400 0.185 0.000 2.084 188 D HA -0.251 4.388 4.640 -0.000 0.000 0.196 188 D C 2.002 178.263 176.300 -0.065 0.000 0.985 188 D CA 1.375 55.472 54.000 0.163 0.000 0.826 188 D CB -0.331 40.631 40.800 0.271 0.000 0.978 188 D HN 0.355 nan 8.370 nan 0.000 0.456 189 Y N 1.741 121.930 120.300 -0.186 0.000 2.097 189 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 189 Y C 2.577 178.221 175.900 -0.426 0.000 1.152 189 Y CA 2.846 60.801 58.100 -0.241 0.000 1.136 189 Y CB -0.588 37.727 38.460 -0.241 0.000 0.975 189 Y HN 0.074 nan 8.280 nan 0.000 0.498 190 T N -2.227 111.979 114.554 -0.579 0.000 2.896 190 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 190 T C 1.444 175.868 174.700 -0.461 0.000 1.050 190 T CA 1.507 63.248 62.100 -0.598 0.000 1.140 190 T CB -0.463 67.983 68.868 -0.704 0.000 0.877 190 T HN 0.352 nan 8.240 nan 0.000 0.457 191 L N 0.223 121.142 121.223 -0.506 0.000 2.906 191 L HA 0.474 4.814 4.340 -0.000 0.000 0.255 191 L C 0.255 176.530 176.870 -0.993 0.000 1.166 191 L CA -0.279 54.192 54.840 -0.616 0.000 0.977 191 L CB 0.342 42.082 42.059 -0.532 0.000 1.313 191 L HN 0.137 nan 8.230 nan 0.000 0.549 192 N N 1.608 119.787 118.700 -0.868 0.000 2.790 192 N HA 0.243 4.983 4.740 -0.000 0.000 0.256 192 N C -0.957 174.288 175.510 -0.441 0.000 1.409 192 N CA -0.314 52.223 53.050 -0.855 0.000 0.799 192 N CB 0.623 38.500 38.487 -1.018 0.000 1.170 192 N HN 0.008 nan 8.380 nan 0.000 0.507 193 R N 0.987 121.275 120.500 -0.354 0.000 2.494 193 R HA 0.558 4.898 4.340 -0.000 0.000 0.305 193 R C 0.260 176.454 176.300 -0.177 0.000 0.959 193 R CA -0.724 55.236 56.100 -0.234 0.000 0.864 193 R CB 1.704 31.868 30.300 -0.226 0.000 1.159 193 R HN 0.295 nan 8.270 nan 0.000 0.446 194 A N 1.606 124.353 122.820 -0.121 0.000 2.167 194 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 194 A C 1.859 179.395 177.584 -0.079 0.000 1.151 194 A CA 1.105 53.088 52.037 -0.090 0.000 0.735 194 A CB -0.181 18.785 19.000 -0.057 0.000 0.802 194 A HN 0.808 nan 8.150 nan 0.000 0.467 195 S N -0.368 115.283 115.700 -0.081 0.000 2.355 195 S HA -0.047 4.423 4.470 -0.000 0.000 0.222 195 S C 1.086 175.638 174.600 -0.080 0.000 1.031 195 S CA 1.326 59.485 58.200 -0.067 0.000 0.993 195 S CB -0.133 63.033 63.200 -0.057 0.000 0.859 195 S HN 0.450 nan 8.310 nan 0.000 0.453 196 K N 2.772 123.108 120.400 -0.108 0.000 2.842 196 K HA 0.361 4.681 4.320 -0.000 0.000 0.176 196 K C -3.064 173.446 176.600 -0.151 0.000 1.080 196 K CA -2.191 54.027 56.287 -0.116 0.000 0.954 196 K CB 1.244 33.678 32.500 -0.109 0.000 1.203 196 K HN 0.236 nan 8.250 nan 0.000 0.611 197 P HA 0.123 nan 4.420 nan 0.000 0.276 197 P C -0.999 176.184 177.300 -0.195 0.000 1.230 197 P CA -0.301 62.697 63.100 -0.170 0.000 0.776 197 P CB 0.877 32.498 31.700 -0.131 0.000 0.888 198 N N 2.149 120.711 118.700 -0.230 0.000 2.459 198 N HA 0.302 5.042 4.740 -0.000 0.000 0.288 198 N C -0.029 175.300 175.510 -0.301 0.000 1.186 198 N CA -0.504 52.384 53.050 -0.271 0.000 0.917 198 N CB 0.825 39.165 38.487 -0.245 0.000 1.219 198 N HN 0.370 nan 8.380 nan 0.000 0.525 199 N N 0.587 118.975 118.700 -0.520 0.000 2.477 199 N HA 0.401 5.141 4.740 -0.000 0.000 0.284 199 N C -0.806 174.444 175.510 -0.433 0.000 1.182 199 N CA -0.278 52.440 53.050 -0.553 0.000 0.949 199 N CB 1.128 39.065 38.487 -0.916 0.000 1.204 199 N HN 0.387 nan 8.380 nan 0.000 0.526 200 Q N -0.056 119.699 119.800 -0.076 0.000 2.379 200 Q HA 0.804 5.144 4.340 -0.000 0.000 0.278 200 Q C -1.443 174.712 176.000 0.259 0.000 1.068 200 Q CA -0.784 55.119 55.803 0.166 0.000 0.816 200 Q CB 2.411 31.262 28.738 0.189 0.000 1.387 200 Q HN 0.661 nan 8.270 nan 0.000 0.413 201 A N 1.905 124.885 122.820 0.268 0.000 2.455 201 A HA 0.846 5.166 4.320 -0.000 0.000 0.300 201 A C -1.319 176.288 177.584 0.040 0.000 1.040 201 A CA -0.554 51.525 52.037 0.071 0.000 0.697 201 A CB 1.010 19.864 19.000 -0.244 0.000 1.265 201 A HN 0.678 nan 8.150 nan 0.000 0.407 202 I N 1.780 122.345 120.570 -0.007 0.000 2.404 202 I HA 0.283 4.453 4.170 -0.000 0.000 0.293 202 I C -0.874 175.137 176.117 -0.177 0.000 0.992 202 I CA -0.696 60.558 61.300 -0.077 0.000 1.149 202 I CB 1.734 39.605 38.000 -0.215 0.000 1.315 202 I HN 0.763 nan 8.210 nan 0.000 0.446 203 Y N 7.060 127.220 120.300 -0.233 0.000 2.327 203 Y HA 0.399 4.949 4.550 -0.000 0.000 0.336 203 Y C -1.302 174.408 175.900 -0.316 0.000 1.035 203 Y CA -0.346 57.650 58.100 -0.173 0.000 1.165 203 Y CB 0.449 38.884 38.460 -0.042 0.000 1.181 203 Y HN 0.322 nan 8.280 nan 0.000 0.494 204 Y N 3.598 123.456 120.300 -0.736 0.000 2.387 204 Y HA 0.380 4.930 4.550 -0.000 0.000 0.336 204 Y C 0.624 175.965 175.900 -0.931 0.000 1.067 204 Y CA -0.733 56.998 58.100 -0.615 0.000 1.114 204 Y CB 1.501 39.785 38.460 -0.293 0.000 1.208 204 Y HN 0.705 nan 8.280 nan 0.000 0.458 205 S N -0.040 115.471 115.700 -0.315 0.000 2.608 205 S HA 0.036 4.506 4.470 -0.000 0.000 0.261 205 S C 1.209 175.782 174.600 -0.045 0.000 1.314 205 S CA -0.122 58.008 58.200 -0.117 0.000 0.992 205 S CB 0.941 64.177 63.200 0.060 0.000 0.935 205 S HN 0.799 nan 8.310 nan 0.000 0.564 206 S N 0.430 116.148 115.700 0.030 0.000 2.440 206 S HA -0.123 4.347 4.470 -0.000 0.000 0.238 206 S C 1.214 175.825 174.600 0.018 0.000 1.010 206 S CA 0.899 59.116 58.200 0.028 0.000 0.972 206 S CB -0.639 62.591 63.200 0.051 0.000 0.774 206 S HN 0.788 nan 8.310 nan 0.000 0.501 207 E N 1.160 121.377 120.200 0.028 0.000 2.427 207 E HA 0.146 4.496 4.350 -0.000 0.000 0.196 207 E C 1.446 178.055 176.600 0.014 0.000 1.028 207 E CA 0.635 57.049 56.400 0.023 0.000 0.864 207 E CB -0.463 29.258 29.700 0.034 0.000 0.813 207 E HN 0.755 nan 8.360 nan 0.000 0.514 208 G N 1.956 110.764 108.800 0.014 0.000 2.134 208 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.209 208 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.209 208 G C 0.160 175.120 174.900 0.101 0.000 0.993 208 G CA 0.141 45.247 45.100 0.011 0.000 0.669 208 G HN 0.181 nan 8.290 nan 0.000 0.519 209 K N 0.800 121.264 120.400 0.107 0.000 2.201 209 K HA 0.698 5.018 4.320 -0.000 0.000 0.278 209 K C 0.719 177.391 176.600 0.119 0.000 1.027 209 K CA 0.003 56.366 56.287 0.126 0.000 0.909 209 K CB 0.967 33.519 32.500 0.086 0.000 1.062 209 K HN 0.567 nan 8.250 nan 0.000 0.465 210 A N 4.240 127.119 122.820 0.098 0.000 2.484 210 A HA 0.073 4.393 4.320 -0.000 0.000 0.268 210 A C 0.125 177.722 177.584 0.021 0.000 1.114 210 A CA 0.246 52.211 52.037 -0.120 0.000 0.780 210 A CB -0.038 18.886 19.000 -0.127 0.000 1.061 210 A HN 0.940 nan 8.150 nan 0.000 0.505 211 E N 1.611 121.870 120.200 0.099 0.000 2.601 211 E HA 0.329 4.679 4.350 -0.000 0.000 0.219 211 E C 0.547 177.316 176.600 0.281 0.000 0.964 211 E CA 0.375 56.914 56.400 0.232 0.000 1.050 211 E CB 0.986 30.886 29.700 0.333 0.000 1.068 211 E HN 0.877 nan 8.360 nan 0.000 0.496 212 G N 0.869 109.833 108.800 0.274 0.000 2.489 212 G HA2 0.425 4.385 3.960 -0.000 0.000 0.291 212 G HA3 0.425 4.385 3.960 -0.000 0.000 0.291 212 G C -1.961 173.106 174.900 0.279 0.000 1.487 212 G CA -0.814 44.443 45.100 0.263 0.000 0.795 212 G HN 0.096 nan 8.290 nan 0.000 0.513 213 Y N -1.855 118.587 120.300 0.236 0.000 2.624 213 Y HA 0.775 5.325 4.550 -0.000 0.000 0.334 213 Y C -1.098 174.954 175.900 0.253 0.000 1.155 213 Y CA -1.691 56.511 58.100 0.170 0.000 1.046 213 Y CB 1.408 39.943 38.460 0.125 0.000 1.316 213 Y HN 0.716 nan 8.280 nan 0.000 0.457 214 V N 2.646 122.736 119.914 0.294 0.000 2.588 214 V HA 0.582 4.701 4.120 -0.000 0.000 0.304 214 V C -0.350 176.020 176.094 0.461 0.000 1.042 214 V CA -0.953 61.493 62.300 0.243 0.000 0.877 214 V CB 1.462 33.275 31.823 -0.017 0.000 0.996 214 V HN 0.768 nan 8.190 nan 0.000 0.425 215 I N 5.487 126.319 120.570 0.437 0.000 2.392 215 I HA 0.722 4.892 4.170 -0.000 0.000 0.295 215 I C -0.455 175.820 176.117 0.262 0.000 0.985 215 I CA -0.472 61.015 61.300 0.311 0.000 1.221 215 I CB 1.365 39.509 38.000 0.241 0.000 1.366 215 I HN 0.881 nan 8.210 nan 0.000 0.467 216 Y N 3.782 124.041 120.300 -0.068 0.000 2.713 216 Y HA 0.818 5.368 4.550 -0.001 0.000 0.335 216 Y C -1.322 174.364 175.900 -0.357 0.000 1.222 216 Y CA -1.533 56.405 58.100 -0.270 0.000 1.061 216 Y CB 1.370 39.560 38.460 -0.450 0.000 1.314 216 Y HN 0.618 nan 8.280 nan 0.000 0.453 217 R N 1.163 121.420 120.500 -0.405 0.000 2.690 217 R HA 0.722 5.062 4.340 -0.000 0.000 0.269 217 R C -2.228 173.828 176.300 -0.407 0.000 1.037 217 R CA -0.983 54.882 56.100 -0.391 0.000 0.877 217 R CB 1.933 32.075 30.300 -0.264 0.000 1.255 217 R HN 0.757 nan 8.270 nan 0.000 0.467 218 I N 1.183 121.581 120.570 -0.286 0.000 2.377 218 I HA 0.708 4.878 4.170 -0.000 0.000 0.293 218 I C -0.521 175.519 176.117 -0.128 0.000 0.987 218 I CA -0.831 60.347 61.300 -0.202 0.000 1.185 218 I CB 1.902 39.828 38.000 -0.124 0.000 1.341 218 I HN 0.879 nan 8.210 nan 0.000 0.455 219 A N 4.706 127.466 122.820 -0.100 0.000 2.540 219 A HA 0.714 5.034 4.320 -0.000 0.000 0.297 219 A C 0.135 177.681 177.584 -0.063 0.000 1.056 219 A CA -0.067 51.925 52.037 -0.076 0.000 0.700 219 A CB 1.480 20.435 19.000 -0.074 0.000 1.280 219 A HN 1.459 nan 8.150 nan 0.000 0.398 220 A N 0.748 123.536 122.820 -0.053 0.000 2.687 220 A HA 0.290 4.610 4.320 -0.000 0.000 0.299 220 A C 2.110 179.664 177.584 -0.051 0.000 1.497 220 A CA 2.115 54.123 52.037 -0.048 0.000 0.751 220 A CB -1.731 17.240 19.000 -0.048 0.000 1.048 220 A HN 3.186 nan 8.150 nan 0.000 0.464 221 G N -2.683 106.085 108.800 -0.054 0.000 2.184 221 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.264 221 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.264 221 G C 0.419 175.270 174.900 -0.082 0.000 0.975 221 G CA 1.132 46.196 45.100 -0.061 0.000 0.642 221 G HN 1.966 nan 8.290 nan 0.000 0.536 222 T N 0.513 115.022 114.554 -0.076 0.000 2.792 222 T HA 0.504 4.854 4.350 -0.000 0.000 0.280 222 T C -0.489 174.174 174.700 -0.061 0.000 0.990 222 T CA -0.469 61.590 62.100 -0.068 0.000 0.960 222 T CB 1.583 70.435 68.868 -0.027 0.000 0.939 222 T HN 0.353 nan 8.240 nan 0.000 0.439 223 F N 4.053 123.832 119.950 -0.284 0.000 2.466 223 F HA 0.189 4.716 4.527 -0.001 0.000 0.363 223 F C 0.606 176.393 175.800 -0.022 0.000 1.109 223 F CA -0.319 57.540 58.000 -0.235 0.000 1.161 223 F CB 0.419 39.119 39.000 -0.499 0.000 1.117 223 F HN 0.389 nan 8.300 nan 0.000 0.539 224 E N 8.081 128.246 120.200 -0.058 0.000 2.081 224 E HA 0.184 4.534 4.350 -0.000 0.000 0.281 224 E C -0.097 176.550 176.600 0.079 0.000 0.986 224 E CA -0.309 56.157 56.400 0.111 0.000 0.796 224 E CB 1.325 31.061 29.700 0.060 0.000 1.085 224 E HN 0.616 nan 8.360 nan 0.000 0.398 225 I N 3.566 124.274 120.570 0.231 0.000 2.389 225 I HA -0.052 4.118 4.170 -0.000 0.000 0.295 225 I C 1.511 177.735 176.117 0.178 0.000 1.117 225 I CA -0.171 61.193 61.300 0.107 0.000 1.317 225 I CB 0.413 38.284 38.000 -0.215 0.000 1.431 225 I HN 0.271 nan 8.210 nan 0.000 0.521 226 V N 4.906 124.915 119.914 0.158 0.000 2.407 226 V HA -0.052 4.068 4.120 -0.000 0.000 0.245 226 V C 0.827 177.085 176.094 0.272 0.000 1.041 226 V CA 1.381 63.788 62.300 0.178 0.000 1.040 226 V CB -0.348 31.526 31.823 0.085 0.000 0.671 226 V HN 0.834 nan 8.190 nan 0.000 0.455 227 E N -1.805 118.568 120.200 0.289 0.000 2.363 227 E HA 0.325 4.675 4.350 -0.000 0.000 0.281 227 E C -2.318 174.493 176.600 0.352 0.000 0.953 227 E CA -0.674 55.962 56.400 0.392 0.000 0.778 227 E CB 2.015 31.957 29.700 0.405 0.000 1.220 227 E HN 0.077 nan 8.360 nan 0.000 0.431 228 W N 4.979 126.325 121.300 0.077 0.000 3.089 228 W HA 0.521 5.181 4.660 0.001 0.000 0.333 228 W C -1.975 174.498 176.519 -0.076 0.000 1.053 228 W CA -0.701 56.575 57.345 -0.116 0.000 1.257 228 W CB 0.866 30.104 29.460 -0.369 0.000 1.281 228 W HN 0.416 nan 8.180 nan 0.000 0.427 229 N N 4.834 123.438 118.700 -0.160 0.000 2.225 229 N HA 0.509 5.249 4.740 -0.000 0.000 0.298 229 N C -1.625 173.754 175.510 -0.218 0.000 1.076 229 N CA -0.271 52.562 53.050 -0.363 0.000 0.792 229 N CB 2.511 40.798 38.487 -0.333 0.000 1.498 229 N HN 0.336 nan 8.380 nan 0.000 0.474 230 Y N -1.121 119.096 120.300 -0.139 0.000 2.504 230 Y HA 0.512 5.062 4.550 -0.000 0.000 0.344 230 Y C 0.017 175.892 175.900 -0.042 0.000 1.023 230 Y CA -0.949 57.122 58.100 -0.049 0.000 1.020 230 Y CB 1.195 39.642 38.460 -0.023 0.000 1.282 230 Y HN 0.302 nan 8.280 nan 0.000 0.454 231 L N 1.800 123.108 121.223 0.142 0.000 2.640 231 L HA 0.281 4.621 4.340 -0.000 0.000 0.230 231 L C 0.250 177.191 176.870 0.120 0.000 1.123 231 L CA 0.497 55.386 54.840 0.082 0.000 0.900 231 L CB 0.404 42.515 42.059 0.087 0.000 1.146 231 L HN 0.929 nan 8.230 nan 0.000 0.484 232 T N -6.049 108.610 114.554 0.175 0.000 2.864 232 T HA 0.196 4.546 4.350 -0.000 0.000 0.299 232 T C 0.308 175.069 174.700 0.102 0.000 1.166 232 T CA -0.614 61.559 62.100 0.122 0.000 1.007 232 T CB 2.000 70.940 68.868 0.120 0.000 1.219 232 T HN -0.146 nan 8.240 nan 0.000 0.506 233 N N 0.258 118.986 118.700 0.047 0.000 2.244 233 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 233 N C 1.998 177.519 175.510 0.018 0.000 1.016 233 N CA 2.258 55.324 53.050 0.027 0.000 0.866 233 N CB -0.329 38.164 38.487 0.011 0.000 0.980 233 N HN 0.808 nan 8.380 nan 0.000 0.430 234 T N -2.155 112.392 114.554 -0.012 0.000 2.951 234 T HA 0.119 4.469 4.350 -0.000 0.000 0.268 234 T C 1.736 176.234 174.700 -0.337 0.000 1.073 234 T CA 1.133 63.186 62.100 -0.078 0.000 1.134 234 T CB -0.399 68.481 68.868 0.019 0.000 0.884 234 T HN 0.223 nan 8.240 nan 0.000 0.479 235 A N 0.604 123.196 122.820 -0.380 0.000 1.897 235 A HA 0.169 4.489 4.320 -0.000 0.000 0.215 235 A C 1.977 179.385 177.584 -0.294 0.000 1.181 235 A CA 1.217 52.847 52.037 -0.678 0.000 0.620 235 A CB -1.121 17.811 19.000 -0.114 0.000 0.821 235 A HN 0.584 nan 8.150 nan 0.000 0.443 236 F N 1.146 120.870 119.950 -0.377 0.000 2.065 236 F HA -0.209 4.318 4.527 0.000 0.000 0.298 236 F C 2.005 177.665 175.800 -0.233 0.000 1.112 236 F CA 2.366 60.004 58.000 -0.604 0.000 1.212 236 F CB -0.319 38.111 39.000 -0.950 0.000 0.975 236 F HN 0.137 nan 8.300 nan 0.000 0.476 237 K N -0.046 120.148 120.400 -0.343 0.000 2.217 237 K HA 0.034 4.354 4.320 -0.000 0.000 0.202 237 K C 2.244 178.705 176.600 -0.231 0.000 1.051 237 K CA 0.903 56.989 56.287 -0.336 0.000 0.952 237 K CB -0.395 32.009 32.500 -0.160 0.000 0.736 237 K HN 0.357 nan 8.250 nan 0.000 0.453 238 A N 0.968 123.636 122.820 -0.254 0.000 1.897 238 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 238 A C 2.026 179.555 177.584 -0.092 0.000 1.181 238 A CA 1.064 53.000 52.037 -0.168 0.000 0.620 238 A CB -0.413 18.414 19.000 -0.288 0.000 0.821 238 A HN 0.130 nan 8.150 nan 0.000 0.443 239 L N -0.828 120.325 121.223 -0.116 0.000 2.131 239 L HA -0.055 4.285 4.340 -0.000 0.000 0.206 239 L C 3.022 179.771 176.870 -0.202 0.000 1.087 239 L CA 0.776 55.560 54.840 -0.093 0.000 0.767 239 L CB -0.453 41.613 42.059 0.012 0.000 0.917 239 L HN 0.397 nan 8.230 nan 0.000 0.441 240 A N 0.503 123.241 122.820 -0.136 0.000 1.908 240 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 240 A C 2.381 179.955 177.584 -0.017 0.000 1.181 240 A CA 1.910 53.892 52.037 -0.093 0.000 0.627 240 A CB -1.283 17.590 19.000 -0.211 0.000 0.818 240 A HN 0.431 nan 8.150 nan 0.000 0.445 241 G N -1.832 106.939 108.800 -0.048 0.000 2.448 241 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 241 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 241 G C 1.405 176.261 174.900 -0.074 0.000 1.135 241 G CA 0.993 46.076 45.100 -0.028 0.000 0.784 241 G HN 0.509 nan 8.290 nan 0.000 0.543 242 F N 1.259 121.082 119.950 -0.212 0.000 2.113 242 F HA 0.078 4.605 4.527 -0.000 0.000 0.297 242 F C 2.420 178.038 175.800 -0.303 0.000 1.103 242 F CA 1.009 58.883 58.000 -0.210 0.000 1.248 242 F CB -0.135 38.767 39.000 -0.164 0.000 0.999 242 F HN 0.075 nan 8.300 nan 0.000 0.475 243 I N 0.519 120.795 120.570 -0.490 0.000 2.127 243 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 243 I C 2.767 178.208 176.117 -1.127 0.000 1.075 243 I CA 1.682 62.364 61.300 -1.030 0.000 1.334 243 I CB -1.366 35.854 38.000 -1.300 0.000 1.040 243 I HN 0.336 nan 8.210 nan 0.000 0.405 244 G N -0.292 107.839 108.800 -1.116 0.000 2.450 244 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 244 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 244 G C 1.691 176.303 174.900 -0.480 0.000 1.130 244 G CA 0.963 45.438 45.100 -1.041 0.000 0.760 244 G HN 0.378 nan 8.290 nan 0.000 0.557 245 S N 0.085 115.532 115.700 -0.422 0.000 2.465 245 S HA -0.079 4.391 4.470 -0.000 0.000 0.241 245 S C 1.629 175.948 174.600 -0.469 0.000 1.000 245 S CA 0.504 58.462 58.200 -0.404 0.000 0.964 245 S CB -0.332 62.571 63.200 -0.495 0.000 0.763 245 S HN 0.626 nan 8.310 nan 0.000 0.512 246 H N 0.496 119.337 119.070 -0.383 0.000 2.526 246 H HA 0.177 4.733 4.556 0.000 0.000 0.274 246 H C 2.095 177.324 175.328 -0.164 0.000 0.999 246 H CA 0.763 56.663 56.048 -0.248 0.000 1.157 246 H CB 0.012 29.629 29.762 -0.242 0.000 1.407 246 H HN 0.503 nan 8.280 nan 0.000 0.568 247 S N 0.185 115.882 115.700 -0.005 0.000 2.402 247 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 247 S C 2.287 176.890 174.600 0.006 0.000 1.021 247 S CA 0.789 59.045 58.200 0.092 0.000 0.974 247 S CB -0.523 62.766 63.200 0.147 0.000 0.800 247 S HN 0.391 nan 8.310 nan 0.000 0.484 248 G N 0.572 109.357 108.800 -0.025 0.000 2.776 248 G HA2 0.104 4.064 3.960 -0.000 0.000 0.209 248 G HA3 0.104 4.064 3.960 -0.000 0.000 0.209 248 G C 0.997 175.878 174.900 -0.031 0.000 1.145 248 G CA 0.553 45.638 45.100 -0.026 0.000 0.791 248 G HN 0.639 nan 8.290 nan 0.000 0.530 249 S N -1.282 114.397 115.700 -0.036 0.000 2.819 249 S HA 0.531 5.001 4.470 -0.000 0.000 0.249 249 S C -0.295 174.278 174.600 -0.046 0.000 1.030 249 S CA -0.257 57.927 58.200 -0.026 0.000 1.052 249 S CB 0.501 63.703 63.200 0.003 0.000 1.017 249 S HN 0.074 nan 8.310 nan 0.000 0.576 250 V N 0.964 120.825 119.914 -0.089 0.000 3.264 250 V HA 0.417 4.537 4.120 -0.000 0.000 0.294 250 V C -0.706 175.300 176.094 -0.146 0.000 1.429 250 V CA -0.612 61.601 62.300 -0.144 0.000 1.053 250 V CB 2.313 33.989 31.823 -0.245 0.000 1.128 250 V HN 0.239 nan 8.190 nan 0.000 0.452 251 Q N 1.180 120.905 119.800 -0.125 0.000 2.391 251 Q HA 0.291 4.631 4.340 -0.000 0.000 0.211 251 Q C 0.532 176.502 176.000 -0.050 0.000 0.908 251 Q CA 0.971 56.737 55.803 -0.063 0.000 0.920 251 Q CB 1.087 29.805 28.738 -0.034 0.000 1.056 251 Q HN 0.857 nan 8.270 nan 0.000 0.523 252 S N -1.027 114.592 115.700 -0.135 0.000 2.611 252 S HA 0.660 5.130 4.470 -0.000 0.000 0.268 252 S C -1.559 172.931 174.600 -0.183 0.000 1.156 252 S CA -0.855 57.332 58.200 -0.022 0.000 0.817 252 S CB 0.700 63.951 63.200 0.085 0.000 1.122 252 S HN -0.002 nan 8.310 nan 0.000 0.466 253 F N 1.304 121.383 119.950 0.214 0.000 2.546 253 F HA 0.670 5.197 4.527 -0.000 0.000 0.320 253 F C 0.295 176.335 175.800 0.400 0.000 1.076 253 F CA -0.408 57.751 58.000 0.264 0.000 0.928 253 F CB 2.115 41.235 39.000 0.201 0.000 1.189 253 F HN 0.854 nan 8.300 nan 0.000 0.465 254 H N 1.554 120.903 119.070 0.464 0.000 2.954 254 H HA 0.258 4.814 4.556 -0.000 0.000 0.361 254 H C -2.311 173.335 175.328 0.529 0.000 1.122 254 H CA -0.673 55.623 56.048 0.414 0.000 1.217 254 H CB 1.904 31.819 29.762 0.256 0.000 1.776 254 H HN 0.764 nan 8.280 nan 0.000 0.533 255 W N 7.333 128.556 121.300 -0.128 0.000 3.211 255 W HA 0.463 5.124 4.660 0.001 0.000 0.335 255 W C -2.082 174.394 176.519 -0.071 0.000 1.113 255 W CA -1.184 56.161 57.345 0.000 0.000 1.235 255 W CB 0.718 30.327 29.460 0.249 0.000 1.365 255 W HN 0.459 nan 8.180 nan 0.000 0.476 256 I N 7.978 128.552 120.570 0.006 0.000 2.362 256 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 256 I C -0.029 175.965 176.117 -0.205 0.000 0.994 256 I CA -0.538 60.671 61.300 -0.151 0.000 1.158 256 I CB 0.997 38.925 38.000 -0.121 0.000 1.315 256 I HN 0.455 nan 8.210 nan 0.000 0.451 257 N N 4.386 122.875 118.700 -0.351 0.000 3.038 257 N HA 0.464 5.204 4.740 -0.000 0.000 0.307 257 N C -0.344 175.078 175.510 -0.148 0.000 1.441 257 N CA -0.768 52.135 53.050 -0.245 0.000 0.772 257 N CB 0.656 38.894 38.487 -0.415 0.000 1.651 257 N HN 0.441 nan 8.380 nan 0.000 0.593 258 G N -0.802 107.967 108.800 -0.052 0.000 2.406 258 G HA2 0.363 4.323 3.960 -0.000 0.000 0.251 258 G HA3 0.363 4.323 3.960 -0.000 0.000 0.251 258 G C -1.239 173.723 174.900 0.103 0.000 1.271 258 G CA -0.304 44.819 45.100 0.038 0.000 0.859 258 G HN 0.442 nan 8.290 nan 0.000 0.540 259 F N 2.861 122.808 119.950 -0.005 0.000 2.415 259 F HA 0.558 5.084 4.527 -0.000 0.000 0.348 259 F C 0.631 176.452 175.800 0.035 0.000 1.119 259 F CA -1.329 56.665 58.000 -0.011 0.000 1.069 259 F CB 1.960 40.943 39.000 -0.029 0.000 1.124 259 F HN 0.471 nan 8.300 nan 0.000 0.472 260 A N 3.799 126.254 122.820 -0.607 0.000 2.535 260 A HA 0.545 4.865 4.320 -0.000 0.000 0.273 260 A C 1.246 178.436 177.584 -0.656 0.000 1.267 260 A CA 0.345 52.118 52.037 -0.441 0.000 0.940 260 A CB -0.763 18.096 19.000 -0.234 0.000 1.101 260 A HN 1.668 nan 8.150 nan 0.000 0.521 261 G N -0.772 107.215 108.800 -1.354 0.000 2.259 261 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 261 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 261 G C 0.082 174.685 174.900 -0.494 0.000 1.001 261 G CA 0.294 44.920 45.100 -0.790 0.000 0.627 261 G HN 0.782 nan 8.290 nan 0.000 0.501 262 K N 1.709 121.838 120.400 -0.451 0.000 2.535 262 K HA 0.528 4.847 4.320 -0.000 0.000 0.250 262 K C -1.013 175.634 176.600 0.078 0.000 0.948 262 K CA -0.498 55.748 56.287 -0.069 0.000 0.796 262 K CB 1.534 33.984 32.500 -0.084 0.000 1.216 262 K HN 0.240 nan 8.250 nan 0.000 0.432 263 D N 3.919 124.464 120.400 0.241 0.000 2.332 263 D HA 0.120 4.760 4.640 -0.000 0.000 0.252 263 D C 0.606 177.045 176.300 0.230 0.000 1.050 263 D CA -0.600 53.596 54.000 0.327 0.000 0.970 263 D CB 0.868 41.846 40.800 0.296 0.000 1.141 263 D HN 0.294 nan 8.370 nan 0.000 0.485 264 L N 0.632 122.019 121.223 0.273 0.000 2.554 264 L HA -0.031 4.309 4.340 -0.000 0.000 0.226 264 L C 1.821 178.751 176.870 0.099 0.000 1.137 264 L CA 0.430 55.317 54.840 0.079 0.000 0.863 264 L CB -1.885 40.123 42.059 -0.085 0.000 0.985 264 L HN 0.471 nan 8.230 nan 0.000 0.451 265 N N 1.389 120.208 118.700 0.199 0.000 2.094 265 N HA -0.229 4.511 4.740 -0.000 0.000 0.191 265 N C 1.429 176.974 175.510 0.058 0.000 1.023 265 N CA 1.791 54.925 53.050 0.140 0.000 0.857 265 N CB 0.010 38.587 38.487 0.152 0.000 1.013 265 N HN 0.511 nan 8.380 nan 0.000 0.426 266 D N -0.258 120.170 120.400 0.047 0.000 2.348 266 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 266 D C 1.024 177.324 176.300 0.000 0.000 0.970 266 D CA 0.041 54.050 54.000 0.017 0.000 0.889 266 D CB -0.261 40.547 40.800 0.013 0.000 0.912 266 D HN 0.280 nan 8.370 nan 0.000 0.524 270 T N 3.162 117.693 114.554 -0.038 0.000 2.756 270 T HA 0.462 4.812 4.350 -0.000 0.000 0.290 270 T C -2.688 172.000 174.700 -0.020 0.000 0.985 270 T CA -0.933 61.153 62.100 -0.023 0.000 0.955 270 T CB 1.682 70.537 68.868 -0.022 0.000 0.930 270 T HN -0.058 nan 8.240 nan 0.000 0.451 271 P HA 0.289 nan 4.420 nan 0.000 0.235 271 P C 0.312 177.629 177.300 0.027 0.000 1.765 271 P CA -0.184 62.924 63.100 0.013 0.000 1.034 271 P CB -0.314 31.399 31.700 0.020 0.000 1.984 272 A N 0.794 123.628 122.820 0.023 0.000 2.251 272 A HA 0.445 4.765 4.320 -0.000 0.000 0.209 272 A C 1.152 178.785 177.584 0.082 0.000 1.187 272 A CA 0.008 52.071 52.037 0.043 0.000 0.823 272 A CB -0.206 18.815 19.000 0.035 0.000 0.846 272 A HN 0.421 nan 8.150 nan 0.000 0.486 273 A N 0.117 123.002 122.820 0.110 0.000 2.371 273 A HA 0.518 4.837 4.320 -0.000 0.000 0.257 273 A C 0.606 178.271 177.584 0.135 0.000 1.089 273 A CA 0.245 52.390 52.037 0.180 0.000 0.794 273 A CB 0.175 19.361 19.000 0.309 0.000 1.029 273 A HN 0.591 nan 8.150 nan 0.000 0.488 274 S N 1.324 117.102 115.700 0.131 0.000 2.452 274 S HA 0.485 4.955 4.470 -0.000 0.000 0.284 274 S C -0.597 174.008 174.600 0.009 0.000 1.171 274 S CA -0.493 57.747 58.200 0.066 0.000 1.064 274 S CB 0.013 63.255 63.200 0.072 0.000 0.967 274 S HN 0.737 nan 8.310 nan 0.000 0.484 275 V N 6.412 126.276 119.914 -0.083 0.000 2.378 275 V HA 0.460 4.580 4.120 -0.000 0.000 0.288 275 V C -0.312 175.636 176.094 -0.244 0.000 1.016 275 V CA -0.773 61.370 62.300 -0.261 0.000 0.840 275 V CB 1.311 32.956 31.823 -0.297 0.000 0.994 275 V HN 0.834 nan 8.190 nan 0.000 0.431 276 K N 4.912 125.153 120.400 -0.264 0.000 2.182 276 K HA 0.685 5.005 4.320 -0.000 0.000 0.262 276 K C -0.881 175.524 176.600 -0.324 0.000 0.957 276 K CA -0.455 55.696 56.287 -0.226 0.000 0.842 276 K CB 2.359 34.779 32.500 -0.132 0.000 1.099 276 K HN 0.540 nan 8.250 nan 0.000 0.438 277 I N 4.563 124.935 120.570 -0.331 0.000 2.336 277 I HA 0.254 4.423 4.170 -0.000 0.000 0.292 277 I C -0.575 175.418 176.117 -0.207 0.000 0.991 277 I CA -0.674 60.388 61.300 -0.397 0.000 1.227 277 I CB 0.698 38.389 38.000 -0.514 0.000 1.366 277 I HN 0.326 nan 8.210 nan 0.000 0.466 278 L N 8.014 129.151 121.223 -0.143 0.000 2.329 278 L HA 0.506 4.846 4.340 -0.000 0.000 0.279 278 L C -2.386 174.509 176.870 0.042 0.000 1.014 278 L CA -2.129 52.686 54.840 -0.042 0.000 0.814 278 L CB 1.560 43.600 42.059 -0.032 0.000 1.257 278 L HN 0.253 nan 8.230 nan 0.000 0.424 279 P HA 0.050 nan 4.420 nan 0.000 0.266 279 P C -1.356 176.146 177.300 0.336 0.000 1.195 279 P CA 0.299 63.477 63.100 0.131 0.000 0.768 279 P CB 0.421 32.102 31.700 -0.031 0.000 0.838 284 R N 0.629 121.005 120.500 -0.207 0.000 2.740 284 R HA 0.800 5.140 4.340 -0.000 0.000 0.273 284 R C -1.240 174.870 176.300 -0.317 0.000 0.998 284 R CA -0.832 55.063 56.100 -0.341 0.000 0.900 284 R CB 1.123 31.064 30.300 -0.598 0.000 1.223 284 R HN 0.519 nan 8.270 nan 0.000 0.466 285 I N 2.536 122.882 120.570 -0.374 0.000 2.683 285 I HA -0.066 4.104 4.170 -0.000 0.000 0.286 285 I C 0.890 176.844 176.117 -0.272 0.000 1.175 285 I CA 0.022 61.028 61.300 -0.490 0.000 1.429 285 I CB 1.158 38.785 38.000 -0.622 0.000 1.371 285 I HN 0.520 nan 8.210 nan 0.000 0.569 286 V N 3.934 123.741 119.914 -0.178 0.000 2.599 286 V HA 0.083 4.203 4.120 -0.000 0.000 0.237 286 V C 0.847 177.059 176.094 0.198 0.000 1.081 286 V CA 0.811 63.125 62.300 0.023 0.000 1.107 286 V CB -0.130 31.698 31.823 0.009 0.000 0.808 286 V HN 0.659 nan 8.190 nan 0.000 0.486 287 E N 1.091 121.335 120.200 0.074 0.000 2.063 287 E HA 0.208 4.558 4.350 -0.000 0.000 0.265 287 E C 0.471 177.070 176.600 -0.002 0.000 0.919 287 E CA -0.324 56.139 56.400 0.105 0.000 0.756 287 E CB 1.610 31.318 29.700 0.013 0.000 1.120 287 E HN 0.178 nan 8.360 nan 0.000 0.414 288 L N 4.775 125.939 121.223 -0.097 0.000 2.042 288 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 288 L C 2.232 178.921 176.870 -0.302 0.000 1.076 288 L CA 2.115 56.769 54.840 -0.309 0.000 0.749 288 L CB -0.283 41.379 42.059 -0.661 0.000 0.893 288 L HN 0.590 nan 8.230 nan 0.000 0.432 289 Q N -1.624 118.004 119.800 -0.287 0.000 2.079 289 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 289 Q C 1.943 177.937 176.000 -0.011 0.000 0.974 289 Q CA 2.138 57.854 55.803 -0.146 0.000 0.840 289 Q CB -0.050 28.718 28.738 0.050 0.000 0.898 289 Q HN 0.544 nan 8.270 nan 0.000 0.430 290 T N 0.785 115.360 114.554 0.035 0.000 2.652 290 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 290 T C 1.297 176.085 174.700 0.146 0.000 1.039 290 T CA 1.529 63.683 62.100 0.090 0.000 1.153 290 T CB -0.549 68.378 68.868 0.098 0.000 0.863 290 T HN 0.369 nan 8.240 nan 0.000 0.428 291 F N 1.575 121.491 119.950 -0.056 0.000 2.069 291 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 291 F C 2.023 177.820 175.800 -0.005 0.000 1.113 291 F CA 1.271 59.201 58.000 -0.118 0.000 1.214 291 F CB -0.521 38.261 39.000 -0.363 0.000 0.978 291 F HN 0.055 nan 8.300 nan 0.000 0.474 292 L N -0.118 120.999 121.223 -0.176 0.000 2.056 292 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 292 L C 2.399 179.265 176.870 -0.006 0.000 1.078 292 L CA 1.616 56.314 54.840 -0.235 0.000 0.749 292 L CB -0.790 41.121 42.059 -0.246 0.000 0.901 292 L HN 0.199 nan 8.230 nan 0.000 0.433 293 E N 0.200 120.419 120.200 0.031 0.000 2.204 293 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 293 E C 1.717 178.366 176.600 0.082 0.000 0.990 293 E CA 1.056 57.504 56.400 0.080 0.000 0.821 293 E CB 0.113 29.854 29.700 0.069 0.000 0.750 293 E HN 0.418 nan 8.360 nan 0.000 0.477 294 K N -0.324 120.115 120.400 0.064 0.000 2.374 294 K HA 0.031 4.351 4.320 -0.000 0.000 0.196 294 K C -0.025 176.556 176.600 -0.032 0.000 1.023 294 K CA -0.270 56.017 56.287 -0.001 0.000 1.103 294 K CB 0.263 32.727 32.500 -0.060 0.000 0.848 294 K HN 0.080 nan 8.250 nan 0.000 0.528 295 Y N 3.569 123.766 120.300 -0.172 0.000 2.511 295 Y HA 0.021 4.571 4.550 -0.000 0.000 0.332 295 Y C -2.071 173.658 175.900 -0.284 0.000 1.177 295 Y CA -2.089 55.810 58.100 -0.336 0.000 1.422 295 Y CB 0.682 38.678 38.460 -0.774 0.000 1.271 295 Y HN -0.021 nan 8.280 nan 0.000 0.550 296 P HA 0.094 nan 4.420 nan 0.000 0.238 296 P C -1.060 176.150 177.300 -0.151 0.000 1.794 296 P CA 0.126 63.068 63.100 -0.263 0.000 1.088 296 P CB -0.761 30.758 31.700 -0.302 0.000 1.923 297 F N 0.891 120.987 119.950 0.244 0.000 2.490 297 F HA 0.094 4.621 4.527 -0.000 0.000 0.336 297 F C 1.649 177.521 175.800 0.121 0.000 1.178 297 F CA 0.162 58.327 58.000 0.275 0.000 1.301 297 F CB 0.221 39.367 39.000 0.245 0.000 1.175 297 F HN 0.151 nan 8.300 nan 0.000 0.593 298 Q N 0.909 120.891 119.800 0.303 0.000 2.392 298 Q HA 0.127 4.467 4.340 -0.000 0.000 0.262 298 Q C 0.142 176.237 176.000 0.159 0.000 1.003 298 Q CA -0.227 55.675 55.803 0.164 0.000 0.888 298 Q CB 0.814 29.629 28.738 0.128 0.000 1.260 298 Q HN 0.742 nan 8.270 nan 0.000 0.435 299 S N -0.267 115.494 115.700 0.101 0.000 2.593 299 S HA 0.713 5.183 4.470 -0.000 0.000 0.269 299 S C 0.515 175.159 174.600 0.073 0.000 1.334 299 S CA 0.169 58.418 58.200 0.082 0.000 1.015 299 S CB 1.276 64.509 63.200 0.055 0.000 0.912 299 S HN 0.834 nan 8.310 nan 0.000 0.541 300 G N 0.997 109.833 108.800 0.060 0.000 2.566 300 G HA2 0.306 4.266 3.960 -0.000 0.000 0.138 300 G HA3 0.306 4.266 3.960 -0.000 0.000 0.138 300 G C -1.561 173.363 174.900 0.040 0.000 1.133 300 G CA -0.686 44.445 45.100 0.053 0.000 1.037 300 G HN 0.653 nan 8.290 nan 0.000 0.491 301 E N 0.565 120.786 120.200 0.036 0.000 2.254 301 E HA 0.383 4.733 4.350 -0.000 0.000 0.261 301 E C -0.336 176.269 176.600 0.008 0.000 1.051 301 E CA -0.720 55.691 56.400 0.018 0.000 0.902 301 E CB 1.752 31.459 29.700 0.011 0.000 1.168 301 E HN 0.470 nan 8.360 nan 0.000 0.423 302 K N 1.426 121.821 120.400 -0.008 0.000 2.416 302 K HA 0.044 4.364 4.320 -0.000 0.000 0.283 302 K C -0.522 176.046 176.600 -0.054 0.000 1.037 302 K CA 0.567 56.840 56.287 -0.025 0.000 0.995 302 K CB 0.354 32.840 32.500 -0.024 0.000 0.938 302 K HN 0.323 nan 8.250 nan 0.000 0.475 303 E N 2.054 122.205 120.200 -0.081 0.000 2.314 303 E HA 0.218 4.568 4.350 -0.000 0.000 0.272 303 E C -1.355 175.092 176.600 -0.254 0.000 0.884 303 E CA -0.850 55.438 56.400 -0.186 0.000 0.753 303 E CB 2.445 32.057 29.700 -0.147 0.000 1.213 303 E HN 0.399 nan 8.360 nan 0.000 0.432 304 T N 1.907 116.237 114.554 -0.373 0.000 2.797 304 T HA 0.469 4.819 4.350 -0.000 0.000 0.279 304 T C -1.410 173.004 174.700 -0.478 0.000 0.991 304 T CA -0.413 61.520 62.100 -0.278 0.000 0.979 304 T CB 0.278 69.058 68.868 -0.148 0.000 0.943 304 T HN 0.235 nan 8.240 nan 0.000 0.444 305 Y N 1.317 121.615 120.300 -0.004 0.000 2.446 305 Y HA 0.499 5.049 4.550 -0.000 0.000 0.345 305 Y C 0.601 176.530 175.900 0.047 0.000 0.984 305 Y CA -1.062 57.057 58.100 0.031 0.000 1.058 305 Y CB 1.764 40.250 38.460 0.044 0.000 1.220 305 Y HN 0.590 nan 8.280 nan 0.000 0.455 306 S N 3.895 119.715 115.700 0.200 0.000 2.433 306 S HA 0.809 5.279 4.470 -0.000 0.000 0.310 306 S C -1.113 173.604 174.600 0.195 0.000 1.097 306 S CA -0.778 57.518 58.200 0.160 0.000 1.103 306 S CB 0.290 63.554 63.200 0.107 0.000 0.992 306 S HN 0.581 nan 8.310 nan 0.000 0.469 307 L N 2.307 123.631 121.223 0.169 0.000 2.346 307 L HA 0.631 4.971 4.340 -0.000 0.000 0.276 307 L C -0.012 176.974 176.870 0.193 0.000 1.006 307 L CA -0.716 54.212 54.840 0.145 0.000 0.817 307 L CB 1.759 43.678 42.059 -0.233 0.000 1.272 307 L HN 0.735 nan 8.230 nan 0.000 0.421 308 E N 2.497 122.875 120.200 0.296 0.000 2.166 308 E HA 0.571 4.921 4.350 -0.000 0.000 0.275 308 E C -1.444 175.381 176.600 0.376 0.000 0.941 308 E CA -0.743 55.825 56.400 0.280 0.000 0.784 308 E CB 1.654 31.488 29.700 0.223 0.000 1.115 308 E HN 0.411 nan 8.360 nan 0.000 0.399 309 I N 3.645 124.394 120.570 0.297 0.000 2.404 309 I HA 0.196 4.366 4.170 -0.000 0.000 0.293 309 I C -0.400 175.850 176.117 0.223 0.000 0.992 309 I CA -0.340 61.138 61.300 0.297 0.000 1.149 309 I CB 1.834 39.899 38.000 0.108 0.000 1.315 309 I HN 0.513 nan 8.210 nan 0.000 0.446 310 E N 4.453 124.779 120.200 0.210 0.000 2.175 310 E HA 0.500 4.850 4.350 -0.000 0.000 0.278 310 E C -1.042 175.604 176.600 0.077 0.000 0.969 310 E CA -0.400 56.067 56.400 0.111 0.000 0.796 310 E CB 1.408 31.160 29.700 0.087 0.000 1.104 310 E HN 0.332 nan 8.360 nan 0.000 0.395 311 D N 1.756 122.165 120.400 0.014 0.000 2.474 311 D HA -0.010 4.630 4.640 -0.000 0.000 0.234 311 D C 0.359 176.610 176.300 -0.082 0.000 1.323 311 D CA -0.144 53.835 54.000 -0.035 0.000 0.915 311 D CB 0.368 41.110 40.800 -0.098 0.000 1.487 311 D HN 0.324 nan 8.370 nan 0.000 0.524 312 S N 1.775 117.461 115.700 -0.022 0.000 2.387 312 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 312 S C 1.465 175.960 174.600 -0.175 0.000 1.026 312 S CA 0.710 58.858 58.200 -0.085 0.000 0.972 312 S CB -0.358 62.809 63.200 -0.054 0.000 0.814 312 S HN 0.440 nan 8.310 nan 0.000 0.477 313 Y N 2.012 122.253 120.300 -0.098 0.000 2.490 313 Y HA 0.429 4.979 4.550 -0.000 0.000 0.281 313 Y C 1.483 177.201 175.900 -0.304 0.000 1.174 313 Y CA -0.014 58.036 58.100 -0.083 0.000 1.295 313 Y CB 0.211 38.711 38.460 0.065 0.000 1.062 313 Y HN 0.479 nan 8.280 nan 0.000 0.522 314 G N 0.085 108.593 108.800 -0.488 0.000 4.566 314 G HA2 0.169 4.129 3.960 -0.000 0.000 0.307 314 G HA3 0.169 4.129 3.960 -0.000 0.000 0.307 314 G C -2.091 172.063 174.900 -1.243 0.000 1.383 314 G CA -0.899 43.371 45.100 -1.383 0.000 0.910 314 G HN -0.103 nan 8.290 nan 0.000 0.538 315 P HA -0.147 nan 4.420 nan 0.000 0.219 315 P C 1.535 178.727 177.300 -0.180 0.000 1.146 315 P CA 0.861 63.757 63.100 -0.339 0.000 0.808 315 P CB 0.001 31.626 31.700 -0.125 0.000 0.779 316 W N 0.890 122.250 121.300 0.099 0.000 2.364 316 W HA -0.038 4.622 4.660 -0.000 0.000 0.281 316 W C 1.286 177.972 176.519 0.278 0.000 1.219 316 W CA 0.721 58.154 57.345 0.147 0.000 1.220 316 W CB -2.233 27.297 29.460 0.116 0.000 1.127 316 W HN -0.137 nan 8.180 nan 0.000 0.556 317 N N 0.829 119.483 118.700 -0.076 0.000 2.422 317 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 317 N C 0.199 175.915 175.510 0.344 0.000 1.080 317 N CA 0.601 53.739 53.050 0.146 0.000 0.893 317 N CB -0.247 38.140 38.487 -0.166 0.000 0.973 317 N HN 0.444 nan 8.380 nan 0.000 0.456 318 E N 0.229 120.533 120.200 0.173 0.000 2.392 318 E HA 0.400 4.749 4.350 -0.000 0.000 0.256 318 E C 0.852 177.567 176.600 0.191 0.000 1.145 318 E CA 0.024 56.518 56.400 0.158 0.000 0.929 318 E CB 0.659 30.379 29.700 0.034 0.000 0.998 318 E HN 0.214 nan 8.360 nan 0.000 0.442 319 G N 0.372 109.249 108.800 0.130 0.000 2.582 319 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.222 319 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.222 319 G C -0.557 174.373 174.900 0.050 0.000 1.311 319 G CA -0.711 44.403 45.100 0.024 0.000 0.915 319 G HN 0.432 nan 8.290 nan 0.000 0.528 320 I N -0.201 120.326 120.570 -0.073 0.000 2.532 320 I HA 0.586 4.756 4.170 -0.000 0.000 0.292 320 I C -0.214 175.811 176.117 -0.153 0.000 1.014 320 I CA -0.142 61.155 61.300 -0.006 0.000 1.340 320 I CB 1.104 39.095 38.000 -0.014 0.000 1.422 320 I HN 0.500 nan 8.210 nan 0.000 0.528 321 W N 2.930 124.214 121.300 -0.027 0.000 2.883 321 W HA 0.447 5.107 4.660 0.000 0.000 0.335 321 W C -0.626 175.883 176.519 -0.017 0.000 1.083 321 W CA -0.513 56.812 57.345 -0.034 0.000 1.233 321 W CB 1.881 31.297 29.460 -0.074 0.000 1.412 321 W HN 0.165 nan 8.180 nan 0.000 0.490 322 T N 4.037 118.704 114.554 0.189 0.000 2.749 322 T HA 0.510 4.860 4.350 -0.000 0.000 0.287 322 T C -1.085 173.696 174.700 0.134 0.000 0.970 322 T CA -0.286 61.887 62.100 0.122 0.000 0.980 322 T CB 0.530 69.433 68.868 0.059 0.000 0.924 322 T HN 0.243 nan 8.240 nan 0.000 0.456 323 I N 4.104 124.742 120.570 0.115 0.000 2.418 323 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 323 I C 0.004 176.145 176.117 0.040 0.000 1.008 323 I CA -0.162 61.187 61.300 0.082 0.000 1.104 323 I CB 1.667 39.714 38.000 0.079 0.000 1.264 323 I HN 0.620 nan 8.210 nan 0.000 0.438 324 T N 6.799 121.355 114.554 0.003 0.000 2.779 324 T HA 0.663 5.013 4.350 -0.000 0.000 0.280 324 T C -0.431 174.231 174.700 -0.063 0.000 0.987 324 T CA -0.516 61.564 62.100 -0.034 0.000 0.966 324 T CB 0.512 69.362 68.868 -0.030 0.000 0.933 324 T HN 0.391 nan 8.240 nan 0.000 0.442 325 I N 4.868 125.377 120.570 -0.102 0.000 2.321 325 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 325 I C 0.374 176.460 176.117 -0.051 0.000 0.998 325 I CA -0.973 60.241 61.300 -0.143 0.000 1.227 325 I CB 1.226 39.044 38.000 -0.304 0.000 1.368 325 I HN 0.770 nan 8.210 nan 0.000 0.466 326 D N 4.231 124.624 120.400 -0.011 0.000 2.414 326 D HA 0.039 4.679 4.640 -0.000 0.000 0.251 326 D C 0.712 177.025 176.300 0.022 0.000 1.252 326 D CA -0.307 53.697 54.000 0.007 0.000 0.999 326 D CB 0.708 41.518 40.800 0.017 0.000 1.093 326 D HN 0.446 nan 8.370 nan 0.000 0.515 327 E N -1.023 119.191 120.200 0.022 0.000 2.265 327 E HA -0.122 4.227 4.350 -0.000 0.000 0.196 327 E C 0.711 177.337 176.600 0.043 0.000 0.996 327 E CA 1.122 57.540 56.400 0.030 0.000 0.832 327 E CB -0.014 29.699 29.700 0.022 0.000 0.756 327 E HN 0.351 nan 8.360 nan 0.000 0.491 328 Q N -1.235 118.593 119.800 0.047 0.000 2.665 328 Q HA 0.301 4.641 4.340 -0.000 0.000 0.189 328 Q C 1.687 177.743 176.000 0.093 0.000 1.118 328 Q CA 0.798 56.636 55.803 0.057 0.000 0.849 328 Q CB -0.440 28.326 28.738 0.046 0.000 3.715 328 Q HN 0.200 nan 8.270 nan 0.000 0.439 329 G N -0.617 108.252 108.800 0.115 0.000 2.777 329 G HA2 0.003 3.963 3.960 -0.000 0.000 0.211 329 G HA3 0.003 3.963 3.960 -0.000 0.000 0.211 329 G C -0.337 174.715 174.900 0.254 0.000 1.149 329 G CA -0.027 45.197 45.100 0.207 0.000 0.785 329 G HN 0.131 nan 8.290 nan 0.000 0.536 330 K N 1.328 121.821 120.400 0.155 0.000 2.339 330 K HA 0.543 4.863 4.320 -0.000 0.000 0.286 330 K C 0.134 176.810 176.600 0.127 0.000 1.050 330 K CA -0.035 56.342 56.287 0.151 0.000 0.956 330 K CB 1.572 34.125 32.500 0.088 0.000 0.990 330 K HN 0.133 nan 8.250 nan 0.000 0.475 331 A N 2.473 125.401 122.820 0.181 0.000 2.310 331 A HA 0.458 4.778 4.320 -0.000 0.000 0.299 331 A C -0.211 177.424 177.584 0.085 0.000 1.147 331 A CA -0.694 51.396 52.037 0.089 0.000 0.818 331 A CB 0.395 19.494 19.000 0.165 0.000 1.096 331 A HN 0.721 nan 8.150 nan 0.000 0.495 332 T N -0.058 114.527 114.554 0.052 0.000 2.794 332 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 332 T C -0.304 174.439 174.700 0.072 0.000 0.987 332 T CA -0.629 61.507 62.100 0.060 0.000 0.993 332 T CB 1.124 70.019 68.868 0.045 0.000 0.939 332 T HN 0.476 nan 8.240 nan 0.000 0.449 333 V N 2.743 122.717 119.914 0.100 0.000 2.581 333 V HA 0.701 4.821 4.120 -0.000 0.000 0.303 333 V C 0.038 176.247 176.094 0.191 0.000 1.041 333 V CA -0.737 61.653 62.300 0.152 0.000 0.907 333 V CB 1.956 33.872 31.823 0.154 0.000 0.994 333 V HN 1.130 nan 8.190 nan 0.000 0.442 334 T N 3.783 118.466 114.554 0.214 0.000 2.937 334 T HA 0.351 4.701 4.350 -0.000 0.000 0.297 334 T C -0.434 174.297 174.700 0.052 0.000 0.991 334 T CA -0.663 61.510 62.100 0.121 0.000 0.990 334 T CB 1.455 70.355 68.868 0.053 0.000 0.991 334 T HN 0.656 nan 8.240 nan 0.000 0.440 335 K N 1.968 122.273 120.400 -0.159 0.000 2.326 335 K HA 0.523 4.843 4.320 -0.000 0.000 0.275 335 K C 0.718 177.074 176.600 -0.407 0.000 1.018 335 K CA 0.735 56.620 56.287 -0.669 0.000 0.962 335 K CB 0.228 32.234 32.500 -0.824 0.000 0.953 335 K HN 0.997 nan 8.250 nan 0.000 0.475 336 G N 1.111 109.643 108.800 -0.446 0.000 2.699 336 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.686 336 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.686 336 G C -0.440 174.380 174.900 -0.132 0.000 1.301 336 G CA -0.532 44.425 45.100 -0.239 0.000 0.816 336 G HN 0.829 nan 8.290 nan 0.000 0.595 337 A N 0.628 123.400 122.820 -0.080 0.000 2.260 337 A HA 0.996 5.316 4.320 -0.000 0.000 0.278 337 A C 1.462 179.029 177.584 -0.029 0.000 1.269 337 A CA 1.178 53.194 52.037 -0.034 0.000 0.824 337 A CB -0.169 18.819 19.000 -0.020 0.000 1.238 337 A HN 2.723 nan 8.150 nan 0.000 0.507 344 A N -0.284 122.578 122.820 0.069 0.000 2.406 344 A HA 0.483 4.803 4.320 -0.000 0.000 0.668 344 A C 1.070 178.725 177.584 0.119 0.000 0.230 344 A CA 0.311 52.414 52.037 0.109 0.000 0.150 344 A CB -1.617 17.459 19.000 0.126 0.000 3.867 344 A HN 2.492 nan 8.150 nan 0.000 0.535 345 A N 1.651 124.551 122.820 0.134 0.000 1.969 345 A HA 0.399 4.719 4.320 -0.000 0.000 0.218 345 A C 0.825 178.503 177.584 0.156 0.000 1.169 345 A CA 1.924 54.040 52.037 0.131 0.000 0.635 345 A CB 0.011 19.097 19.000 0.143 0.000 0.810 345 A HN 1.657 nan 8.150 nan 0.000 0.445 346 L N -1.043 120.315 121.223 0.225 0.000 2.410 346 L HA 0.532 4.872 4.340 -0.000 0.000 0.270 346 L C -0.352 176.749 176.870 0.385 0.000 0.983 346 L CA -0.289 54.715 54.840 0.273 0.000 0.822 346 L CB 1.992 44.276 42.059 0.374 0.000 1.285 346 L HN 0.280 nan 8.230 nan 0.000 0.409 347 K N 2.671 123.223 120.400 0.254 0.000 2.422 347 K HA 0.983 5.303 4.320 -0.000 0.000 0.251 347 K C -1.669 174.965 176.600 0.056 0.000 0.933 347 K CA -0.436 56.017 56.287 0.276 0.000 0.798 347 K CB 2.322 34.918 32.500 0.161 0.000 1.238 347 K HN 0.729 nan 8.250 nan 0.000 0.428 348 A N 2.227 125.115 122.820 0.115 0.000 2.567 348 A HA 0.371 4.690 4.320 -0.000 0.000 0.291 348 A C -1.938 175.665 177.584 0.033 0.000 1.048 348 A CA -0.881 51.008 52.037 -0.246 0.000 0.661 348 A CB 0.890 19.221 19.000 -1.115 0.000 1.288 348 A HN 0.885 nan 8.150 nan 0.000 0.424 349 D N -0.140 120.247 120.400 -0.022 0.000 2.383 349 D HA 0.366 5.006 4.640 -0.000 0.000 0.248 349 D C 0.911 177.308 176.300 0.161 0.000 1.170 349 D CA -0.457 53.598 54.000 0.093 0.000 0.977 349 D CB 0.456 41.278 40.800 0.036 0.000 1.120 349 D HN 0.421 nan 8.370 nan 0.000 0.481 350 I N -0.086 120.592 120.570 0.180 0.000 2.361 350 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 350 I C 1.931 178.112 176.117 0.107 0.000 1.133 350 I CA 1.622 63.035 61.300 0.187 0.000 1.413 350 I CB -0.405 37.622 38.000 0.043 0.000 1.073 350 I HN 0.354 nan 8.210 nan 0.000 0.424 351 Q N -0.341 119.484 119.800 0.041 0.000 2.061 351 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 351 Q C 2.200 178.201 176.000 0.001 0.000 0.984 351 Q CA 2.799 58.608 55.803 0.011 0.000 0.846 351 Q CB -0.722 28.020 28.738 0.007 0.000 0.902 351 Q HN 0.469 nan 8.270 nan 0.000 0.421 352 T N -0.628 113.895 114.554 -0.052 0.000 2.770 352 T HA -0.138 4.212 4.350 -0.000 0.000 0.263 352 T C 1.198 175.829 174.700 -0.116 0.000 1.039 352 T CA 1.122 63.138 62.100 -0.141 0.000 1.142 352 T CB -0.438 68.246 68.868 -0.306 0.000 0.868 352 T HN 0.409 nan 8.240 nan 0.000 0.435 353 W N 1.549 122.857 121.300 0.014 0.000 2.338 353 W HA -0.147 4.513 4.660 -0.000 0.000 0.304 353 W C 2.768 179.362 176.519 0.125 0.000 1.212 353 W CA 0.885 58.272 57.345 0.069 0.000 1.264 353 W CB -0.819 28.734 29.460 0.154 0.000 1.142 353 W HN 0.168 nan 8.180 nan 0.000 0.512 354 T N 0.043 114.741 114.554 0.241 0.000 2.746 354 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 354 T C 1.563 176.327 174.700 0.106 0.000 1.039 354 T CA 1.614 63.769 62.100 0.092 0.000 1.142 354 T CB -0.397 68.448 68.868 -0.038 0.000 0.866 354 T HN 0.274 nan 8.240 nan 0.000 0.444 355 Q N 0.039 119.887 119.800 0.079 0.000 2.119 355 Q HA 0.010 4.350 4.340 -0.000 0.000 0.201 355 Q C 2.313 178.390 176.000 0.128 0.000 0.972 355 Q CA 0.830 56.702 55.803 0.114 0.000 0.847 355 Q CB -0.289 28.534 28.738 0.141 0.000 0.903 355 Q HN 0.332 nan 8.270 nan 0.000 0.433 356 L N -0.230 121.024 121.223 0.052 0.000 1.988 356 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 356 L C 1.910 178.796 176.870 0.027 0.000 1.071 356 L CA 1.761 56.569 54.840 -0.054 0.000 0.744 356 L CB -0.458 41.454 42.059 -0.246 0.000 0.893 356 L HN 0.092 nan 8.230 nan 0.000 0.433 357 F N -1.471 118.630 119.950 0.250 0.000 2.186 357 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 357 F C 2.050 178.172 175.800 0.538 0.000 1.090 357 F CA 0.497 58.703 58.000 0.343 0.000 1.307 357 F CB -0.246 38.982 39.000 0.380 0.000 1.019 357 F HN 0.081 nan 8.300 nan 0.000 0.489 358 L N -0.402 121.135 121.223 0.522 0.000 2.465 358 L HA 0.145 4.485 4.340 -0.000 0.000 0.224 358 L C 1.877 179.048 176.870 0.502 0.000 1.145 358 L CA 1.292 56.437 54.840 0.508 0.000 0.834 358 L CB -1.244 40.931 42.059 0.193 0.000 0.944 358 L HN 0.331 nan 8.230 nan 0.000 0.451 359 G N -2.392 106.619 108.800 0.351 0.000 2.141 359 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.231 359 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.231 359 G C 0.874 175.873 174.900 0.164 0.000 0.984 359 G CA 0.371 45.610 45.100 0.233 0.000 0.660 359 G HN 0.323 nan 8.290 nan 0.000 0.525 360 Y N 1.224 121.538 120.300 0.024 0.000 2.220 360 Y HA 0.291 4.841 4.550 -0.000 0.000 0.291 360 Y C 1.522 177.412 175.900 -0.018 0.000 1.129 360 Y CA 1.643 59.723 58.100 -0.034 0.000 1.161 360 Y CB 0.265 38.673 38.460 -0.086 0.000 0.997 360 Y HN 0.280 nan 8.280 nan 0.000 0.522 361 R N 0.167 120.650 120.500 -0.028 0.000 2.807 361 R HA 0.345 4.684 4.340 -0.000 0.000 0.276 361 R C -0.115 176.164 176.300 -0.034 0.000 0.979 361 R CA -0.276 55.765 56.100 -0.099 0.000 0.928 361 R CB 1.347 31.615 30.300 -0.054 0.000 1.191 361 R HN 0.219 nan 8.270 nan 0.000 0.471 362 S N 0.189 115.864 115.700 -0.042 0.000 2.593 362 S HA 0.184 4.654 4.470 -0.000 0.000 0.269 362 S C 1.324 175.903 174.600 -0.035 0.000 1.334 362 S CA 0.004 58.185 58.200 -0.032 0.000 1.015 362 S CB 1.340 64.520 63.200 -0.033 0.000 0.912 362 S HN 0.694 nan 8.310 nan 0.000 0.541 363 A N 1.590 124.380 122.820 -0.049 0.000 1.933 363 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 363 A C 1.982 179.545 177.584 -0.035 0.000 1.175 363 A CA 1.787 53.785 52.037 -0.066 0.000 0.628 363 A CB -1.142 17.815 19.000 -0.071 0.000 0.814 363 A HN 0.922 nan 8.150 nan 0.000 0.444 364 E N -0.430 119.759 120.200 -0.019 0.000 2.038 364 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 364 E C 2.096 178.708 176.600 0.021 0.000 1.000 364 E CA 1.955 58.353 56.400 -0.005 0.000 0.803 364 E CB -0.738 28.951 29.700 -0.019 0.000 0.750 364 E HN 0.553 nan 8.360 nan 0.000 0.448 365 T N 0.768 115.337 114.554 0.024 0.000 2.777 365 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 365 T C 1.836 176.648 174.700 0.188 0.000 1.040 365 T CA 0.880 63.039 62.100 0.098 0.000 1.141 365 T CB -0.209 68.722 68.868 0.105 0.000 0.868 365 T HN 0.040 nan 8.240 nan 0.000 0.444 366 L N 0.609 121.888 121.223 0.093 0.000 2.217 366 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 366 L C 2.797 179.682 176.870 0.025 0.000 1.107 366 L CA 0.660 55.539 54.840 0.064 0.000 0.783 366 L CB -0.429 41.600 42.059 -0.049 0.000 0.919 366 L HN 0.241 nan 8.230 nan 0.000 0.442 367 S N -0.271 115.429 115.700 -0.000 0.000 2.371 367 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 367 S C 1.948 176.533 174.600 -0.025 0.000 1.029 367 S CA 0.907 59.092 58.200 -0.025 0.000 0.978 367 S CB -0.249 62.939 63.200 -0.021 0.000 0.833 367 S HN 0.398 nan 8.310 nan 0.000 0.466 368 F N 1.227 121.089 119.950 -0.147 0.000 2.069 368 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 368 F C 1.411 177.021 175.800 -0.317 0.000 1.113 368 F CA 1.605 59.437 58.000 -0.280 0.000 1.214 368 F CB -0.398 38.330 39.000 -0.454 0.000 0.978 368 F HN 0.273 nan 8.300 nan 0.000 0.474 369 Y N 1.071 121.409 120.300 0.065 0.000 2.502 369 Y HA 0.083 4.633 4.550 -0.000 0.000 0.295 369 Y C 0.795 176.643 175.900 -0.088 0.000 1.193 369 Y CA 0.485 58.572 58.100 -0.022 0.000 1.295 369 Y CB -1.152 37.350 38.460 0.069 0.000 1.059 369 Y HN 0.248 nan 8.280 nan 0.000 0.514 370 E N -1.331 118.857 120.200 -0.021 0.000 2.971 370 E HA -0.322 4.028 4.350 -0.000 0.000 0.278 370 E C 1.260 177.836 176.600 -0.040 0.000 1.009 370 E CA 0.408 56.776 56.400 -0.053 0.000 0.862 370 E CB -0.983 28.674 29.700 -0.072 0.000 1.436 370 E HN 0.579 nan 8.360 nan 0.000 0.434 371 R N -0.078 120.405 120.500 -0.029 0.000 2.119 371 R HA 0.037 4.377 4.340 -0.000 0.000 0.222 371 R C 0.940 177.138 176.300 -0.170 0.000 1.088 371 R CA 0.617 56.669 56.100 -0.079 0.000 0.984 371 R CB 0.086 30.348 30.300 -0.063 0.000 0.884 371 R HN 0.022 nan 8.270 nan 0.000 0.447 372 L N 2.450 123.562 121.223 -0.185 0.000 2.321 372 L HA 0.222 4.561 4.340 -0.000 0.000 0.272 372 L C -0.848 175.926 176.870 -0.159 0.000 1.050 372 L CA -0.278 54.394 54.840 -0.280 0.000 0.893 372 L CB 1.063 42.931 42.059 -0.318 0.000 1.272 372 L HN -0.074 nan 8.230 nan 0.000 0.435 373 Q N 2.684 122.415 119.800 -0.116 0.000 2.354 373 Q HA 0.776 5.116 4.340 -0.000 0.000 0.244 373 Q C 0.420 176.412 176.000 -0.012 0.000 0.969 373 Q CA 0.442 56.215 55.803 -0.051 0.000 0.885 373 Q CB 1.374 30.096 28.738 -0.027 0.000 1.241 373 Q HN 0.913 nan 8.270 nan 0.000 0.461 374 G N 0.992 109.793 108.800 0.002 0.000 2.343 374 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.465 374 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.465 374 G C -1.648 173.264 174.900 0.020 0.000 1.282 374 G CA -0.977 44.141 45.100 0.030 0.000 0.996 374 G HN 0.623 nan 8.290 nan 0.000 0.521 375 D N 0.676 121.097 120.400 0.036 0.000 2.417 375 D HA 0.459 5.099 4.640 -0.000 0.000 0.250 375 D C 1.541 177.858 176.300 0.029 0.000 1.166 375 D CA 0.721 54.739 54.000 0.030 0.000 0.881 375 D CB 1.429 42.254 40.800 0.042 0.000 1.164 375 D HN 0.875 nan 8.370 nan 0.000 0.467 376 A N 3.086 125.914 122.820 0.015 0.000 2.067 376 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 376 A C 2.038 179.638 177.584 0.026 0.000 1.158 376 A CA 1.820 53.864 52.037 0.012 0.000 0.661 376 A CB -0.506 18.497 19.000 0.005 0.000 0.801 376 A HN 0.713 nan 8.150 nan 0.000 0.452 377 T N -1.638 112.936 114.554 0.034 0.000 2.904 377 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 377 T C 1.794 176.537 174.700 0.072 0.000 1.059 377 T CA 1.281 63.407 62.100 0.043 0.000 1.137 377 T CB -0.515 68.375 68.868 0.037 0.000 0.879 377 T HN 0.366 nan 8.240 nan 0.000 0.467 378 I N 1.793 122.417 120.570 0.090 0.000 2.252 378 I HA -0.030 4.140 4.170 -0.000 0.000 0.245 378 I C 3.225 179.423 176.117 0.134 0.000 1.102 378 I CA 1.026 62.421 61.300 0.159 0.000 1.385 378 I CB -0.655 37.450 38.000 0.175 0.000 1.064 378 I HN 0.328 nan 8.210 nan 0.000 0.414 379 A N 0.410 123.270 122.820 0.068 0.000 1.877 379 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 379 A C 2.268 179.852 177.584 0.001 0.000 1.186 379 A CA 1.675 53.720 52.037 0.014 0.000 0.620 379 A CB -0.708 18.286 19.000 -0.011 0.000 0.822 379 A HN 0.419 nan 8.150 nan 0.000 0.443 380 Q N -0.822 118.990 119.800 0.021 0.000 2.077 380 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 380 Q C 2.448 178.471 176.000 0.038 0.000 0.989 380 Q CA 1.944 57.760 55.803 0.022 0.000 0.853 380 Q CB -0.163 28.593 28.738 0.029 0.000 0.907 380 Q HN 0.606 nan 8.270 nan 0.000 0.418 381 R N -0.214 120.335 120.500 0.081 0.000 2.066 381 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 381 R C 2.303 178.656 176.300 0.088 0.000 1.131 381 R CA 1.095 57.278 56.100 0.138 0.000 0.955 381 R CB -0.421 30.028 30.300 0.249 0.000 0.851 381 R HN 0.215 nan 8.270 nan 0.000 0.432 382 L N 0.531 121.695 121.223 -0.098 0.000 2.083 382 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 382 L C 2.039 178.830 176.870 -0.133 0.000 1.083 382 L CA 2.021 56.614 54.840 -0.412 0.000 0.752 382 L CB -0.976 40.710 42.059 -0.621 0.000 0.899 382 L HN 0.172 nan 8.230 nan 0.000 0.433 383 G N -1.385 107.375 108.800 -0.065 0.000 2.432 383 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 383 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 383 G C 1.484 176.399 174.900 0.024 0.000 1.135 383 G CA 0.679 45.765 45.100 -0.024 0.000 0.767 383 G HN 0.543 nan 8.290 nan 0.000 0.550 384 Q N -0.533 119.290 119.800 0.038 0.000 2.291 384 Q HA -0.001 4.339 4.340 -0.000 0.000 0.205 384 Q C 2.536 178.596 176.000 0.099 0.000 0.970 384 Q CA 0.578 56.417 55.803 0.061 0.000 0.876 384 Q CB 0.079 28.856 28.738 0.065 0.000 0.935 384 Q HN 0.183 nan 8.270 nan 0.000 0.455 385 R N -0.307 120.274 120.500 0.136 0.000 2.210 385 R HA 0.154 4.494 4.340 -0.000 0.000 0.203 385 R C 0.710 177.224 176.300 0.356 0.000 1.010 385 R CA 0.261 56.509 56.100 0.247 0.000 1.008 385 R CB -0.232 30.222 30.300 0.257 0.000 0.923 385 R HN 0.220 nan 8.270 nan 0.000 0.469 386 L N 0.422 121.805 121.223 0.267 0.000 2.472 386 L HA 0.119 4.459 4.340 -0.000 0.000 0.260 386 L C 0.712 177.692 176.870 0.183 0.000 1.209 386 L CA -0.471 54.550 54.840 0.301 0.000 0.817 386 L CB 0.384 42.556 42.059 0.189 0.000 1.106 386 L HN -0.228 nan 8.230 nan 0.000 0.479 387 V N 1.300 121.303 119.914 0.150 0.000 2.843 387 V HA -0.002 4.118 4.120 -0.000 0.000 0.305 387 V C 0.204 176.207 176.094 -0.152 0.000 1.065 387 V CA 0.130 62.306 62.300 -0.206 0.000 1.116 387 V CB 1.299 32.766 31.823 -0.594 0.000 0.968 387 V HN 0.558 nan 8.190 nan 0.000 0.487 388 K N 3.119 123.401 120.400 -0.197 0.000 2.265 388 K HA 0.671 4.991 4.320 -0.000 0.000 0.267 388 K C -0.065 176.509 176.600 -0.044 0.000 0.994 388 K CA 0.728 56.969 56.287 -0.077 0.000 0.860 388 K CB 1.092 33.560 32.500 -0.053 0.000 1.099 388 K HN 1.112 nan 8.250 nan 0.000 0.448 392 I N 1.415 122.229 120.570 0.406 0.000 2.498 392 I HA 0.533 4.703 4.170 -0.000 0.000 0.290 392 I C -1.075 175.221 176.117 0.298 0.000 1.032 392 I CA -0.922 60.578 61.300 0.333 0.000 1.073 392 I CB 2.258 40.339 38.000 0.135 0.000 1.251 392 I HN 0.239 nan 8.210 nan 0.000 0.426 393 L N 6.645 127.961 121.223 0.154 0.000 2.404 393 L HA 0.464 4.804 4.340 -0.000 0.000 0.272 393 L C -0.296 176.625 176.870 0.085 0.000 0.980 393 L CA 0.198 54.984 54.840 -0.090 0.000 0.836 393 L CB 1.340 42.870 42.059 -0.881 0.000 1.238 393 L HN 0.566 nan 8.230 nan 0.000 0.408 394 E N 2.847 123.137 120.200 0.150 0.000 2.869 394 E HA 0.276 4.626 4.350 -0.000 0.000 0.207 394 E C -0.976 175.739 176.600 0.191 0.000 0.986 394 E CA -0.104 56.399 56.400 0.172 0.000 1.131 394 E CB 0.771 30.608 29.700 0.227 0.000 1.098 394 E HN 0.664 nan 8.360 nan 0.000 0.459 395 D N 0.239 120.755 120.400 0.193 0.000 2.419 395 D HA 0.336 4.976 4.640 -0.000 0.000 0.234 395 D C -1.469 174.960 176.300 0.215 0.000 1.014 395 D CA -0.536 53.620 54.000 0.261 0.000 0.919 395 D CB 1.617 42.622 40.800 0.342 0.000 1.366 395 D HN -0.016 nan 8.370 nan 0.000 0.490 396 Y N 2.027 122.418 120.300 0.151 0.000 2.425 396 Y HA 0.632 5.182 4.550 -0.000 0.000 0.344 396 Y C -1.659 174.323 175.900 0.136 0.000 0.969 396 Y CA -0.873 57.217 58.100 -0.016 0.000 1.052 396 Y CB 0.735 39.247 38.460 0.087 0.000 1.215 396 Y HN 0.419 nan 8.280 nan 0.000 0.451 397 F N 0.000 119.519 119.950 -0.719 0.000 2.286 397 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 397 F CA 0.000 57.736 58.000 -0.439 0.000 1.383 397 F CB 0.000 39.006 39.000 0.010 0.000 1.145 397 F HN 0.000 nan 8.300 nan 0.000 0.574