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 3kro_1_D DATA FIRST_RESID 1 DATA SEQUENCE MFDFDGYMLR KAKSVNKALE AAVQMKEPLK IHESMRYSLL AGGKRVRPML DATA SEQUENCE CIAACELVGG DESTAMPAAC AVEMIHTMSL MHDDLPCMDN DDLRRGKPTN DATA SEQUENCE HMAFGESVAV LAGDALLSFA FEHVAAATKG APPERIVRVL GELAVSIGSE DATA SEQUENCE GLVAGQVVDV CSEGMAEVGL DHLEFIHHHK TAALLQGSVV LGAILGGGKE DATA SEQUENCE EEVAKLRKFA NCIGLLFQVV DDILDVTKSS KELGKTAGKD LVADKTTYPK DATA SEQUENCE LIGVEKSKEF ADRLNREAQE QLLHFHPHRA APLIALANYI AYRDN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.400 176.300 0.167 0.000 1.140 1 M CA 0.000 55.373 55.300 0.122 0.000 0.988 1 M CB 0.000 32.639 32.600 0.064 0.000 1.302 2 F N 3.614 123.583 119.950 0.031 0.000 2.427 2 F HA 0.560 5.086 4.527 -0.001 0.000 0.348 2 F C -0.583 175.225 175.800 0.013 0.000 1.125 2 F CA -0.586 57.422 58.000 0.012 0.000 0.989 2 F CB 0.843 39.842 39.000 -0.002 0.000 1.165 2 F HN 0.690 nan 8.300 nan 0.000 0.442 3 D N 6.446 126.431 120.400 -0.691 0.000 2.453 3 D HA 0.056 4.695 4.640 -0.001 0.000 0.223 3 D C 0.926 176.701 176.300 -0.875 0.000 1.183 3 D CA -0.318 53.263 54.000 -0.699 0.000 0.933 3 D CB -0.091 40.416 40.800 -0.488 0.000 1.038 3 D HN 0.397 nan 8.370 nan 0.000 0.513 4 F N 1.502 121.217 119.950 -0.390 0.000 2.146 4 F HA -0.029 4.497 4.527 -0.001 0.000 0.298 4 F C 1.628 177.386 175.800 -0.069 0.000 1.096 4 F CA 0.528 58.444 58.000 -0.140 0.000 1.275 4 F CB -0.566 38.482 39.000 0.080 0.000 1.008 4 F HN 0.134 nan 8.300 nan 0.000 0.480 5 D N 1.154 121.339 120.400 -0.358 0.000 2.123 5 D HA -0.130 4.510 4.640 -0.001 0.000 0.196 5 D C 2.509 178.722 176.300 -0.144 0.000 0.992 5 D CA 1.733 55.645 54.000 -0.146 0.000 0.833 5 D CB -0.741 39.906 40.800 -0.255 0.000 0.954 5 D HN 0.491 nan 8.370 nan 0.000 0.455 6 G N -0.144 108.517 108.800 -0.231 0.000 2.402 6 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.216 6 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.216 6 G C 1.570 176.410 174.900 -0.101 0.000 1.162 6 G CA 0.616 45.615 45.100 -0.169 0.000 0.777 6 G HN 0.306 nan 8.290 nan 0.000 0.539 7 Y N 1.032 121.204 120.300 -0.213 0.000 2.114 7 Y HA -0.110 4.439 4.550 -0.001 0.000 0.284 7 Y C 2.862 178.744 175.900 -0.029 0.000 1.143 7 Y CA 2.130 60.175 58.100 -0.092 0.000 1.135 7 Y CB -0.166 38.285 38.460 -0.016 0.000 0.980 7 Y HN 0.160 nan 8.280 nan 0.000 0.499 8 M N -0.932 118.710 119.600 0.070 0.000 2.229 8 M HA -0.162 4.317 4.480 -0.001 0.000 0.264 8 M C 2.018 178.242 176.300 -0.126 0.000 1.063 8 M CA 1.119 56.389 55.300 -0.051 0.000 1.114 8 M CB -0.357 32.234 32.600 -0.014 0.000 1.387 8 M HN 0.356 nan 8.290 nan 0.000 0.420 9 L N 1.134 122.295 121.223 -0.103 0.000 1.989 9 L HA -0.211 4.128 4.340 -0.001 0.000 0.211 9 L C 2.676 179.479 176.870 -0.111 0.000 1.071 9 L CA 2.014 56.798 54.840 -0.094 0.000 0.749 9 L CB -0.665 41.344 42.059 -0.083 0.000 0.890 9 L HN 0.318 nan 8.230 nan 0.000 0.431 10 R N -1.721 118.692 120.500 -0.144 0.000 2.153 10 R HA -0.055 4.284 4.340 -0.001 0.000 0.218 10 R C 1.903 178.096 176.300 -0.177 0.000 1.072 10 R CA 0.566 56.581 56.100 -0.141 0.000 0.990 10 R CB -0.386 29.836 30.300 -0.130 0.000 0.889 10 R HN 0.148 nan 8.270 nan 0.000 0.452 11 K N 1.482 121.716 120.400 -0.277 0.000 2.031 11 K HA 0.054 4.374 4.320 -0.001 0.000 0.205 11 K C 2.224 178.741 176.600 -0.138 0.000 1.049 11 K CA 1.567 57.694 56.287 -0.267 0.000 0.939 11 K CB -0.500 31.741 32.500 -0.431 0.000 0.717 11 K HN 0.279 nan 8.250 nan 0.000 0.438 12 A N 1.536 124.291 122.820 -0.110 0.000 1.902 12 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 12 A C 2.166 179.723 177.584 -0.045 0.000 1.181 12 A CA 1.844 53.849 52.037 -0.053 0.000 0.623 12 A CB -0.318 18.662 19.000 -0.033 0.000 0.818 12 A HN 0.147 nan 8.150 nan 0.000 0.443 13 K N -0.147 120.219 120.400 -0.057 0.000 2.032 13 K HA -0.100 4.220 4.320 -0.001 0.000 0.209 13 K C 2.459 179.035 176.600 -0.039 0.000 1.048 13 K CA 1.546 57.807 56.287 -0.044 0.000 0.927 13 K CB -0.526 31.945 32.500 -0.050 0.000 0.712 13 K HN 0.421 nan 8.250 nan 0.000 0.441 14 S N -0.408 115.260 115.700 -0.053 0.000 2.368 14 S HA -0.116 4.353 4.470 -0.001 0.000 0.225 14 S C 1.904 176.488 174.600 -0.026 0.000 1.030 14 S CA 1.402 59.577 58.200 -0.041 0.000 0.999 14 S CB -0.283 62.883 63.200 -0.057 0.000 0.844 14 S HN 0.097 nan 8.310 nan 0.000 0.459 15 V N 2.778 122.674 119.914 -0.029 0.000 2.295 15 V HA -0.138 3.981 4.120 -0.001 0.000 0.246 15 V C 2.392 178.483 176.094 -0.005 0.000 1.049 15 V CA 1.931 64.223 62.300 -0.013 0.000 1.024 15 V CB -0.869 30.947 31.823 -0.012 0.000 0.648 15 V HN 0.495 nan 8.190 nan 0.000 0.447 16 N N 0.327 119.022 118.700 -0.008 0.000 2.149 16 N HA -0.199 4.540 4.740 -0.001 0.000 0.188 16 N C 1.851 177.358 175.510 -0.005 0.000 1.019 16 N CA 1.555 54.603 53.050 -0.005 0.000 0.857 16 N CB -0.342 38.141 38.487 -0.007 0.000 0.997 16 N HN 0.560 nan 8.380 nan 0.000 0.426 17 K N 0.669 121.065 120.400 -0.007 0.000 2.148 17 K HA 0.040 4.359 4.320 -0.001 0.000 0.204 17 K C 1.722 178.325 176.600 0.005 0.000 1.050 17 K CA 1.099 57.384 56.287 -0.003 0.000 0.942 17 K CB 0.031 32.527 32.500 -0.006 0.000 0.724 17 K HN 0.081 nan 8.250 nan 0.000 0.446 18 A N 0.901 123.727 122.820 0.009 0.000 2.021 18 A HA 0.065 4.384 4.320 -0.001 0.000 0.216 18 A C 1.974 179.565 177.584 0.012 0.000 1.163 18 A CA 0.441 52.491 52.037 0.023 0.000 0.676 18 A CB -0.274 18.748 19.000 0.036 0.000 0.818 18 A HN 0.271 nan 8.150 nan 0.000 0.453 19 L N -0.663 120.561 121.223 0.001 0.000 2.056 19 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 19 L C 2.710 179.572 176.870 -0.012 0.000 1.078 19 L CA 1.456 56.291 54.840 -0.010 0.000 0.749 19 L CB -0.375 41.682 42.059 -0.004 0.000 0.901 19 L HN 0.403 nan 8.230 nan 0.000 0.433 20 E N 0.627 120.824 120.200 -0.006 0.000 2.077 20 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 20 E C 2.144 178.741 176.600 -0.005 0.000 0.989 20 E CA 1.497 57.893 56.400 -0.006 0.000 0.800 20 E CB 0.095 29.793 29.700 -0.003 0.000 0.746 20 E HN 0.423 nan 8.360 nan 0.000 0.452 21 A N 0.836 123.660 122.820 0.006 0.000 1.968 21 A HA 0.032 4.352 4.320 -0.001 0.000 0.217 21 A C 2.341 179.942 177.584 0.028 0.000 1.169 21 A CA 1.665 53.714 52.037 0.019 0.000 0.638 21 A CB -0.422 18.598 19.000 0.033 0.000 0.812 21 A HN 0.310 nan 8.150 nan 0.000 0.446 22 A N -0.809 122.021 122.820 0.017 0.000 1.968 22 A HA 0.252 4.571 4.320 -0.001 0.000 0.217 22 A C 0.856 178.433 177.584 -0.012 0.000 1.169 22 A CA 1.271 53.323 52.037 0.025 0.000 0.638 22 A CB -0.204 18.710 19.000 -0.142 0.000 0.812 22 A HN 0.443 nan 8.150 nan 0.000 0.446 23 V N 2.198 122.067 119.914 -0.075 0.000 2.250 23 V HA 0.216 4.336 4.120 -0.001 0.000 0.268 23 V C -0.599 175.444 176.094 -0.084 0.000 1.043 23 V CA -0.703 61.500 62.300 -0.163 0.000 0.814 23 V CB 0.718 32.447 31.823 -0.157 0.000 1.072 23 V HN 0.419 nan 8.190 nan 0.000 0.451 24 Q N 2.521 122.270 119.800 -0.085 0.000 2.256 24 Q HA 0.518 4.857 4.340 -0.001 0.000 0.232 24 Q C -0.088 175.859 176.000 -0.089 0.000 0.965 24 Q CA -0.622 55.140 55.803 -0.068 0.000 0.908 24 Q CB 1.442 30.138 28.738 -0.070 0.000 1.209 24 Q HN 0.408 nan 8.270 nan 0.000 0.489 25 M N 1.950 121.505 119.600 -0.074 0.000 2.217 25 M HA 0.204 4.683 4.480 -0.001 0.000 0.354 25 M C 0.056 176.237 176.300 -0.199 0.000 1.225 25 M CA 0.622 55.872 55.300 -0.083 0.000 1.137 25 M CB -0.016 32.566 32.600 -0.030 0.000 1.576 25 M HN 0.542 nan 8.290 nan 0.000 0.461 26 K N 1.083 121.270 120.400 -0.354 0.000 2.658 26 K HA 0.431 4.750 4.320 -0.001 0.000 0.293 26 K C -1.175 175.223 176.600 -0.337 0.000 1.026 26 K CA -1.014 55.057 56.287 -0.360 0.000 0.871 26 K CB 1.227 33.464 32.500 -0.437 0.000 1.524 26 K HN 0.326 nan 8.250 nan 0.000 0.400 27 E N 1.451 121.547 120.200 -0.173 0.000 2.392 27 E HA 0.169 4.519 4.350 -0.001 0.000 0.264 27 E C -2.190 174.434 176.600 0.041 0.000 1.024 27 E CA -1.502 54.870 56.400 -0.046 0.000 0.903 27 E CB 0.307 29.993 29.700 -0.023 0.000 0.963 27 E HN 0.339 nan 8.360 nan 0.000 0.432 28 P HA 0.121 nan 4.420 nan 0.000 0.276 28 P C 0.724 178.117 177.300 0.155 0.000 1.253 28 P CA -0.111 63.054 63.100 0.109 0.000 0.766 28 P CB 0.587 32.333 31.700 0.076 0.000 0.845 29 L N 2.351 123.623 121.223 0.082 0.000 2.012 29 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 29 L C 2.349 179.266 176.870 0.078 0.000 1.073 29 L CA 1.706 56.592 54.840 0.078 0.000 0.748 29 L CB -0.572 41.515 42.059 0.046 0.000 0.891 29 L HN 0.463 nan 8.230 nan 0.000 0.431 30 K N 0.036 120.470 120.400 0.057 0.000 2.147 30 K HA -0.172 4.148 4.320 -0.001 0.000 0.205 30 K C 2.087 178.624 176.600 -0.105 0.000 1.049 30 K CA 1.077 57.385 56.287 0.035 0.000 0.936 30 K CB 0.069 32.614 32.500 0.075 0.000 0.722 30 K HN 0.197 nan 8.250 nan 0.000 0.446 31 I N 0.496 121.011 120.570 -0.091 0.000 2.252 31 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 31 I C 1.874 177.807 176.117 -0.307 0.000 1.102 31 I CA 1.700 62.873 61.300 -0.211 0.000 1.385 31 I CB -1.176 36.699 38.000 -0.207 0.000 1.064 31 I HN 0.241 nan 8.210 nan 0.000 0.414 32 H N 0.024 119.011 119.070 -0.137 0.000 2.436 32 H HA -0.080 4.475 4.556 -0.002 0.000 0.294 32 H C 2.184 177.429 175.328 -0.137 0.000 1.048 32 H CA 1.220 57.184 56.048 -0.140 0.000 1.353 32 H CB 0.085 29.780 29.762 -0.113 0.000 1.414 32 H HN 0.351 nan 8.280 nan 0.000 0.536 33 E N 0.043 120.228 120.200 -0.026 0.000 2.072 33 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 33 E C 2.344 178.808 176.600 -0.226 0.000 0.985 33 E CA 1.117 57.507 56.400 -0.017 0.000 0.801 33 E CB -0.022 29.741 29.700 0.103 0.000 0.750 33 E HN 0.288 nan 8.360 nan 0.000 0.452 34 S N -0.311 114.983 115.700 -0.677 0.000 2.382 34 S HA -0.167 4.302 4.470 -0.001 0.000 0.228 34 S C 1.991 176.378 174.600 -0.355 0.000 1.027 34 S CA 1.387 58.947 58.200 -1.067 0.000 0.991 34 S CB -0.170 62.334 63.200 -1.160 0.000 0.823 34 S HN 0.286 nan 8.310 nan 0.000 0.469 35 M N 0.372 119.819 119.600 -0.255 0.000 2.086 35 M HA -0.069 4.411 4.480 -0.001 0.000 0.261 35 M C 2.509 178.772 176.300 -0.061 0.000 1.067 35 M CA 1.596 56.805 55.300 -0.151 0.000 1.116 35 M CB -0.368 32.112 32.600 -0.200 0.000 1.348 35 M HN 0.221 nan 8.290 nan 0.000 0.407 36 R N -0.978 119.502 120.500 -0.034 0.000 2.115 36 R HA -0.140 4.200 4.340 -0.001 0.000 0.226 36 R C 2.166 178.515 176.300 0.082 0.000 1.100 36 R CA 1.336 57.448 56.100 0.019 0.000 0.980 36 R CB -0.491 29.828 30.300 0.031 0.000 0.875 36 R HN 0.369 nan 8.270 nan 0.000 0.445 37 Y N 1.108 121.408 120.300 0.000 0.000 2.128 37 Y HA -0.270 4.279 4.550 -0.002 0.000 0.284 37 Y C 2.147 178.082 175.900 0.060 0.000 1.154 37 Y CA 2.005 60.159 58.100 0.089 0.000 1.149 37 Y CB -0.039 38.583 38.460 0.268 0.000 0.976 37 Y HN -0.081 nan 8.280 nan 0.000 0.505 38 S N -0.134 115.690 115.700 0.207 0.000 2.425 38 S HA -0.062 4.407 4.470 -0.001 0.000 0.225 38 S C 1.741 176.337 174.600 -0.007 0.000 1.024 38 S CA 0.820 59.062 58.200 0.069 0.000 0.951 38 S CB -0.397 62.882 63.200 0.132 0.000 0.796 38 S HN 0.433 nan 8.310 nan 0.000 0.498 39 L N 1.781 123.004 121.223 0.000 0.000 2.027 39 L HA 0.154 4.493 4.340 -0.001 0.000 0.206 39 L C 1.477 178.338 176.870 -0.014 0.000 1.074 39 L CA 1.781 56.615 54.840 -0.010 0.000 0.745 39 L CB -0.398 41.654 42.059 -0.012 0.000 0.898 39 L HN 0.252 nan 8.230 nan 0.000 0.433 40 L N -0.732 120.478 121.223 -0.021 0.000 2.611 40 L HA 0.219 4.559 4.340 -0.001 0.000 0.229 40 L C 2.296 179.136 176.870 -0.050 0.000 1.137 40 L CA 0.309 55.134 54.840 -0.025 0.000 0.901 40 L CB -0.786 41.264 42.059 -0.015 0.000 1.098 40 L HN 0.261 nan 8.230 nan 0.000 0.456 41 A N 1.051 123.817 122.820 -0.090 0.000 1.851 41 A HA 0.103 4.422 4.320 -0.001 0.000 0.216 41 A C 1.497 179.039 177.584 -0.070 0.000 1.195 41 A CA 1.660 53.615 52.037 -0.137 0.000 0.622 41 A CB -0.505 18.367 19.000 -0.214 0.000 0.831 41 A HN 0.483 nan 8.150 nan 0.000 0.444 42 G N -2.134 106.647 108.800 -0.032 0.000 2.927 42 G HA2 0.472 4.431 3.960 -0.001 0.000 0.234 42 G HA3 0.472 4.431 3.960 -0.001 0.000 0.234 42 G C 0.134 175.054 174.900 0.034 0.000 3.444 42 G CA -0.079 45.021 45.100 -0.001 0.000 0.715 42 G HN 1.002 nan 8.290 nan 0.000 0.422 43 G N -0.165 108.670 108.800 0.058 0.000 2.557 43 G HA2 0.544 4.503 3.960 -0.001 0.000 0.292 43 G HA3 0.544 4.503 3.960 -0.001 0.000 0.292 43 G C 0.874 175.843 174.900 0.115 0.000 1.237 43 G CA -0.557 44.605 45.100 0.105 0.000 0.978 43 G HN 0.338 nan 8.290 nan 0.000 0.498 44 K N -0.264 120.231 120.400 0.157 0.000 2.288 44 K HA -0.009 4.310 4.320 -0.001 0.000 0.201 44 K C 0.493 177.189 176.600 0.160 0.000 1.048 44 K CA 0.178 56.583 56.287 0.196 0.000 0.956 44 K CB 0.037 32.716 32.500 0.299 0.000 0.746 44 K HN 0.270 nan 8.250 nan 0.000 0.461 45 R N -0.558 120.011 120.500 0.116 0.000 3.532 45 R HA -0.141 4.198 4.340 -0.001 0.000 0.284 45 R C 0.802 177.142 176.300 0.067 0.000 1.140 45 R CA 0.404 56.545 56.100 0.068 0.000 0.768 45 R CB -3.165 27.166 30.300 0.051 0.000 1.252 45 R HN 0.118 nan 8.270 nan 0.000 0.454 46 V N 0.178 120.138 119.914 0.077 0.000 2.343 46 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 46 V C 2.584 178.664 176.094 -0.024 0.000 1.051 46 V CA 2.432 64.786 62.300 0.089 0.000 1.036 46 V CB -0.258 31.633 31.823 0.113 0.000 0.654 46 V HN 0.386 nan 8.190 nan 0.000 0.451 47 R N 0.340 120.755 120.500 -0.141 0.000 2.062 47 R HA -0.082 4.258 4.340 -0.001 0.000 0.231 47 R C 0.007 176.264 176.300 -0.071 0.000 1.136 47 R CA 1.854 57.857 56.100 -0.161 0.000 0.948 47 R CB -1.658 28.488 30.300 -0.256 0.000 0.845 47 R HN 0.489 nan 8.270 nan 0.000 0.430 48 P HA -0.143 nan 4.420 nan 0.000 0.218 48 P C 1.113 178.415 177.300 0.004 0.000 1.149 48 P CA 1.542 64.632 63.100 -0.017 0.000 0.817 48 P CB -0.036 31.660 31.700 -0.006 0.000 0.785 49 M N -1.163 118.452 119.600 0.025 0.000 2.175 49 M HA -0.090 4.390 4.480 -0.001 0.000 0.264 49 M C 2.331 178.685 176.300 0.090 0.000 1.063 49 M CA 1.576 56.914 55.300 0.063 0.000 1.119 49 M CB -0.810 31.854 32.600 0.106 0.000 1.377 49 M HN -0.116 nan 8.290 nan 0.000 0.415 50 L N -0.673 120.591 121.223 0.069 0.000 2.046 50 L HA -0.261 4.079 4.340 -0.001 0.000 0.208 50 L C 2.837 179.729 176.870 0.037 0.000 1.077 50 L CA 1.004 55.887 54.840 0.072 0.000 0.747 50 L CB -0.634 41.452 42.059 0.044 0.000 0.896 50 L HN 0.514 nan 8.230 nan 0.000 0.432 51 C N 0.493 119.798 119.300 0.008 0.000 2.432 51 C HA -0.169 4.290 4.460 -0.001 0.000 0.277 51 C C 2.708 177.698 174.990 -0.000 0.000 1.249 51 C CA 0.740 59.754 59.018 -0.007 0.000 1.725 51 C CB -0.646 27.080 27.740 -0.023 0.000 2.028 51 C HN 0.432 nan 8.230 nan 0.000 0.477 52 I N 1.485 122.061 120.570 0.011 0.000 2.226 52 I HA -0.141 4.029 4.170 -0.001 0.000 0.245 52 I C 2.869 179.005 176.117 0.032 0.000 1.100 52 I CA 1.606 62.916 61.300 0.016 0.000 1.374 52 I CB -0.541 37.468 38.000 0.015 0.000 1.057 52 I HN 0.441 nan 8.210 nan 0.000 0.413 53 A N 0.632 123.490 122.820 0.063 0.000 1.930 53 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 53 A C 2.510 180.063 177.584 -0.053 0.000 1.175 53 A CA 1.711 53.781 52.037 0.054 0.000 0.627 53 A CB -0.696 18.358 19.000 0.090 0.000 0.815 53 A HN 0.423 nan 8.150 nan 0.000 0.443 54 A N -1.342 121.444 122.820 -0.057 0.000 1.968 54 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 54 A C 2.321 179.849 177.584 -0.094 0.000 1.169 54 A CA 1.424 53.394 52.037 -0.112 0.000 0.638 54 A CB -1.285 17.678 19.000 -0.061 0.000 0.812 54 A HN 0.699 nan 8.150 nan 0.000 0.446 55 C N -0.094 119.176 119.300 -0.050 0.000 2.432 55 C HA -0.116 4.343 4.460 -0.001 0.000 0.277 55 C C 2.574 177.538 174.990 -0.042 0.000 1.249 55 C CA 1.620 60.616 59.018 -0.037 0.000 1.725 55 C CB -1.227 26.501 27.740 -0.021 0.000 2.028 55 C HN 0.703 nan 8.230 nan 0.000 0.477 56 E N -0.067 120.111 120.200 -0.037 0.000 2.077 56 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 56 E C 1.958 178.517 176.600 -0.068 0.000 0.989 56 E CA 1.323 57.705 56.400 -0.030 0.000 0.800 56 E CB -0.356 29.348 29.700 0.007 0.000 0.746 56 E HN 0.613 nan 8.360 nan 0.000 0.452 57 L N 1.059 122.200 121.223 -0.136 0.000 2.043 57 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 57 L C 2.192 178.961 176.870 -0.168 0.000 1.075 57 L CA 1.585 56.288 54.840 -0.229 0.000 0.752 57 L CB -0.317 41.479 42.059 -0.439 0.000 0.891 57 L HN 0.113 nan 8.230 nan 0.000 0.432 58 V N -3.161 116.684 119.914 -0.114 0.000 3.623 58 V HA 0.541 4.661 4.120 -0.001 0.000 0.271 58 V C 1.465 177.562 176.094 0.006 0.000 1.248 58 V CA 0.547 62.835 62.300 -0.019 0.000 1.156 58 V CB -0.479 31.349 31.823 0.008 0.000 0.870 58 V HN 0.629 nan 8.190 nan 0.000 0.453 59 G N -0.795 107.999 108.800 -0.010 0.000 2.380 59 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.197 59 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.197 59 G C 0.647 175.546 174.900 -0.002 0.000 1.001 59 G CA -0.081 45.019 45.100 0.001 0.000 0.668 59 G HN 1.215 nan 8.290 nan 0.000 0.483 60 G N 0.426 109.221 108.800 -0.007 0.000 2.621 60 G HA2 0.528 4.488 3.960 -0.001 0.000 0.271 60 G HA3 0.528 4.488 3.960 -0.001 0.000 0.271 60 G C -0.291 174.606 174.900 -0.005 0.000 1.236 60 G CA 0.598 45.694 45.100 -0.006 0.000 0.958 60 G HN 0.666 nan 8.290 nan 0.000 0.512 61 D N -2.078 118.319 120.400 -0.004 0.000 2.374 61 D HA 0.197 4.836 4.640 -0.001 0.000 0.239 61 D C 0.863 177.161 176.300 -0.003 0.000 0.991 61 D CA -0.870 53.130 54.000 -0.000 0.000 0.960 61 D CB 1.805 42.605 40.800 0.000 0.000 1.284 61 D HN 0.482 nan 8.370 nan 0.000 0.512 62 E N 0.383 120.583 120.200 -0.000 0.000 2.065 62 E HA -0.311 4.038 4.350 -0.001 0.000 0.201 62 E C 1.694 178.290 176.600 -0.007 0.000 1.016 62 E CA 2.376 58.774 56.400 -0.004 0.000 0.818 62 E CB -0.049 29.646 29.700 -0.008 0.000 0.749 62 E HN 0.517 nan 8.360 nan 0.000 0.453 63 S N -0.483 115.213 115.700 -0.006 0.000 2.392 63 S HA -0.223 4.246 4.470 -0.001 0.000 0.232 63 S C 2.027 176.618 174.600 -0.014 0.000 1.041 63 S CA 2.015 60.211 58.200 -0.007 0.000 1.026 63 S CB -0.928 62.268 63.200 -0.006 0.000 0.845 63 S HN 0.289 nan 8.310 nan 0.000 0.465 64 T N 1.792 116.336 114.554 -0.016 0.000 2.904 64 T HA 0.263 4.613 4.350 -0.001 0.000 0.267 64 T C 1.949 176.632 174.700 -0.029 0.000 1.059 64 T CA 1.193 63.279 62.100 -0.024 0.000 1.137 64 T CB -0.481 68.375 68.868 -0.020 0.000 0.879 64 T HN 0.668 nan 8.240 nan 0.000 0.467 65 A N 0.438 123.245 122.820 -0.021 0.000 2.220 65 A HA 0.325 4.644 4.320 -0.001 0.000 0.211 65 A C 1.983 179.558 177.584 -0.015 0.000 1.176 65 A CA 0.227 52.250 52.037 -0.023 0.000 0.834 65 A CB -0.391 18.598 19.000 -0.017 0.000 0.868 65 A HN 0.329 nan 8.150 nan 0.000 0.488 66 M N 1.060 120.656 119.600 -0.006 0.000 2.080 66 M HA -0.024 4.455 4.480 -0.001 0.000 0.260 66 M C -1.144 175.183 176.300 0.045 0.000 1.068 66 M CA 1.671 56.981 55.300 0.017 0.000 1.109 66 M CB -1.205 31.409 32.600 0.023 0.000 1.342 66 M HN 0.111 nan 8.290 nan 0.000 0.405 67 P HA -0.046 nan 4.420 nan 0.000 0.216 67 P C 1.162 178.489 177.300 0.045 0.000 1.153 67 P CA 2.210 65.337 63.100 0.045 0.000 0.848 67 P CB -0.331 31.221 31.700 -0.246 0.000 0.787 68 A N -0.108 122.693 122.820 -0.033 0.000 1.930 68 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 68 A C 2.290 179.851 177.584 -0.039 0.000 1.175 68 A CA 1.885 53.887 52.037 -0.059 0.000 0.627 68 A CB -1.562 17.395 19.000 -0.070 0.000 0.815 68 A HN 0.177 nan 8.150 nan 0.000 0.443 69 A N -0.982 121.829 122.820 -0.016 0.000 1.902 69 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 69 A C 2.291 179.874 177.584 -0.002 0.000 1.181 69 A CA 1.728 53.757 52.037 -0.013 0.000 0.623 69 A CB -1.246 17.752 19.000 -0.004 0.000 0.818 69 A HN 0.583 nan 8.150 nan 0.000 0.443 70 C N -1.213 118.103 119.300 0.027 0.000 2.440 70 C HA 0.133 4.592 4.460 -0.001 0.000 0.278 70 C C 3.313 178.307 174.990 0.008 0.000 1.295 70 C CA 0.602 59.635 59.018 0.024 0.000 1.738 70 C CB -1.253 26.509 27.740 0.037 0.000 1.987 70 C HN 0.702 nan 8.230 nan 0.000 0.492 71 A N 1.079 123.902 122.820 0.005 0.000 1.902 71 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 71 A C 2.278 179.817 177.584 -0.075 0.000 1.181 71 A CA 2.280 54.282 52.037 -0.057 0.000 0.623 71 A CB -0.875 18.041 19.000 -0.140 0.000 0.818 71 A HN 0.625 nan 8.150 nan 0.000 0.443 72 V N -1.892 117.978 119.914 -0.072 0.000 2.626 72 V HA -0.156 3.963 4.120 -0.001 0.000 0.252 72 V C 2.081 178.171 176.094 -0.006 0.000 1.067 72 V CA 2.579 64.840 62.300 -0.065 0.000 1.081 72 V CB -0.804 30.970 31.823 -0.082 0.000 0.686 72 V HN 0.523 nan 8.190 nan 0.000 0.468 73 E N 0.305 120.511 120.200 0.009 0.000 2.216 73 E HA -0.018 4.332 4.350 -0.001 0.000 0.192 73 E C 1.982 178.620 176.600 0.064 0.000 0.988 73 E CA 1.277 57.716 56.400 0.064 0.000 0.834 73 E CB -0.402 29.325 29.700 0.045 0.000 0.772 73 E HN 0.659 nan 8.360 nan 0.000 0.479 74 M N -0.541 119.077 119.600 0.030 0.000 2.156 74 M HA -0.007 4.472 4.480 -0.001 0.000 0.264 74 M C 1.947 178.255 176.300 0.013 0.000 1.067 74 M CA 1.148 56.464 55.300 0.027 0.000 1.131 74 M CB -0.095 32.539 32.600 0.056 0.000 1.368 74 M HN 0.141 nan 8.290 nan 0.000 0.416 75 I N -0.936 119.641 120.570 0.012 0.000 2.252 75 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 75 I C 2.528 178.656 176.117 0.019 0.000 1.102 75 I CA 1.301 62.607 61.300 0.011 0.000 1.385 75 I CB -0.547 37.456 38.000 0.005 0.000 1.064 75 I HN 0.330 nan 8.210 nan 0.000 0.414 76 H N 0.924 119.965 119.070 -0.049 0.000 2.321 76 H HA -0.159 4.396 4.556 -0.002 0.000 0.300 76 H C 2.186 177.495 175.328 -0.031 0.000 1.087 76 H CA 2.367 58.386 56.048 -0.050 0.000 1.319 76 H CB -0.365 29.356 29.762 -0.067 0.000 1.379 76 H HN 0.102 nan 8.280 nan 0.000 0.501 77 T N 1.001 115.447 114.554 -0.179 0.000 2.708 77 T HA -0.189 4.160 4.350 -0.001 0.000 0.266 77 T C 1.997 176.602 174.700 -0.157 0.000 1.037 77 T CA 2.083 64.062 62.100 -0.201 0.000 1.146 77 T CB -0.342 68.480 68.868 -0.076 0.000 0.865 77 T HN 0.592 nan 8.240 nan 0.000 0.435 78 M N 2.173 121.693 119.600 -0.133 0.000 2.374 78 M HA 0.069 4.549 4.480 -0.001 0.000 0.264 78 M C 2.152 178.313 176.300 -0.231 0.000 1.067 78 M CA 1.760 56.943 55.300 -0.194 0.000 1.103 78 M CB -0.944 31.518 32.600 -0.230 0.000 1.402 78 M HN 0.152 nan 8.290 nan 0.000 0.444 79 S N 0.742 116.350 115.700 -0.154 0.000 2.428 79 S HA 0.019 4.488 4.470 -0.001 0.000 0.230 79 S C 1.847 176.425 174.600 -0.036 0.000 1.014 79 S CA 0.919 59.071 58.200 -0.080 0.000 0.957 79 S CB -1.012 62.174 63.200 -0.023 0.000 0.784 79 S HN 0.685 nan 8.310 nan 0.000 0.499 80 L N -0.128 121.035 121.223 -0.101 0.000 2.131 80 L HA 0.127 4.466 4.340 -0.001 0.000 0.206 80 L C 2.829 179.724 176.870 0.041 0.000 1.087 80 L CA 0.946 55.758 54.840 -0.047 0.000 0.767 80 L CB -0.620 41.366 42.059 -0.123 0.000 0.917 80 L HN 0.290 nan 8.230 nan 0.000 0.441 81 M N -0.833 118.791 119.600 0.040 0.000 2.117 81 M HA -0.212 4.267 4.480 -0.001 0.000 0.262 81 M C 2.225 178.662 176.300 0.228 0.000 1.065 81 M CA 1.859 57.241 55.300 0.137 0.000 1.114 81 M CB -0.508 32.158 32.600 0.110 0.000 1.361 81 M HN 0.254 nan 8.290 nan 0.000 0.408 82 H N -1.485 117.601 119.070 0.027 0.000 2.428 82 H HA -0.128 4.427 4.556 -0.002 0.000 0.296 82 H C 1.531 176.866 175.328 0.011 0.000 1.062 82 H CA 1.064 57.120 56.048 0.014 0.000 1.350 82 H CB 0.079 29.849 29.762 0.013 0.000 1.403 82 H HN 0.403 nan 8.280 nan 0.000 0.533 83 D N 0.303 120.793 120.400 0.150 0.000 2.178 83 D HA -0.126 4.513 4.640 -0.001 0.000 0.202 83 D C 1.434 177.781 176.300 0.078 0.000 0.974 83 D CA 0.932 54.989 54.000 0.095 0.000 0.841 83 D CB 0.069 40.919 40.800 0.084 0.000 0.953 83 D HN 0.218 nan 8.370 nan 0.000 0.478 84 D N -0.341 120.122 120.400 0.104 0.000 2.317 84 D HA 0.012 4.651 4.640 -0.001 0.000 0.211 84 D C 0.597 176.927 176.300 0.049 0.000 0.966 84 D CA 0.123 54.206 54.000 0.139 0.000 0.876 84 D CB 0.026 40.973 40.800 0.245 0.000 0.927 84 D HN 0.320 nan 8.370 nan 0.000 0.519 85 L N 1.051 122.203 121.223 -0.120 0.000 2.482 85 L HA 0.008 4.347 4.340 -0.001 0.000 0.273 85 L C -1.065 175.635 176.870 -0.284 0.000 1.228 85 L CA -1.149 53.431 54.840 -0.433 0.000 0.827 85 L CB 0.054 41.945 42.059 -0.280 0.000 1.099 85 L HN -0.198 nan 8.230 nan 0.000 0.494 86 P HA -0.179 nan 4.420 nan 0.000 0.216 86 P C 1.438 178.689 177.300 -0.082 0.000 1.153 86 P CA 1.428 64.448 63.100 -0.133 0.000 0.858 86 P CB -0.041 31.594 31.700 -0.108 0.000 0.789 87 C N -4.115 115.129 119.300 -0.094 0.000 2.472 87 C HA 0.149 4.608 4.460 -0.001 0.000 0.278 87 C C 1.877 176.842 174.990 -0.042 0.000 1.447 87 C CA 0.085 59.067 59.018 -0.060 0.000 1.773 87 C CB -1.676 26.025 27.740 -0.065 0.000 1.793 87 C HN 0.075 nan 8.230 nan 0.000 0.544 88 M N 1.423 120.996 119.600 -0.046 0.000 2.276 88 M HA 0.218 4.697 4.480 -0.001 0.000 0.202 88 M C 1.173 177.477 176.300 0.007 0.000 1.530 88 M CA 0.604 55.897 55.300 -0.012 0.000 1.810 88 M CB -0.969 31.629 32.600 -0.004 0.000 1.057 88 M HN 0.042 nan 8.290 nan 0.000 0.864 89 D N 0.318 120.732 120.400 0.023 0.000 2.348 89 D HA 0.027 4.666 4.640 -0.001 0.000 0.211 89 D C -0.049 176.277 176.300 0.042 0.000 0.998 89 D CA 0.347 54.371 54.000 0.040 0.000 0.873 89 D CB -0.369 40.466 40.800 0.059 0.000 0.925 89 D HN 0.487 nan 8.370 nan 0.000 0.524 90 N N 1.845 120.563 118.700 0.028 0.000 2.641 90 N HA -0.167 4.572 4.740 -0.001 0.000 0.267 90 N C -1.535 174.040 175.510 0.110 0.000 1.087 90 N CA 0.367 53.446 53.050 0.049 0.000 0.731 90 N CB -0.664 37.841 38.487 0.031 0.000 0.886 90 N HN -0.030 nan 8.380 nan 0.000 0.547 91 D N -0.025 120.473 120.400 0.164 0.000 2.326 91 D HA 0.399 5.038 4.640 -0.001 0.000 0.248 91 D C 0.565 176.959 176.300 0.155 0.000 1.001 91 D CA -0.406 53.679 54.000 0.143 0.000 0.961 91 D CB 0.836 41.708 40.800 0.120 0.000 1.183 91 D HN 0.198 nan 8.370 nan 0.000 0.502 92 D N -0.376 120.074 120.400 0.082 0.000 2.474 92 D HA 0.160 4.799 4.640 -0.001 0.000 0.213 92 D C -0.358 175.955 176.300 0.022 0.000 1.120 92 D CA 0.011 54.029 54.000 0.030 0.000 0.836 92 D CB 0.861 41.676 40.800 0.024 0.000 1.019 92 D HN 0.066 nan 8.370 nan 0.000 0.507 93 L N 0.463 121.713 121.223 0.044 0.000 2.408 93 L HA 0.638 4.978 4.340 -0.001 0.000 0.268 93 L C -1.418 175.484 176.870 0.054 0.000 0.986 93 L CA -0.637 54.228 54.840 0.042 0.000 0.820 93 L CB 1.992 44.071 42.059 0.033 0.000 1.303 93 L HN -0.244 nan 8.230 nan 0.000 0.411 94 R N 3.269 123.799 120.500 0.051 0.000 2.522 94 R HA 0.551 4.891 4.340 -0.001 0.000 0.273 94 R C -0.809 175.502 176.300 0.019 0.000 1.133 94 R CA -0.443 55.686 56.100 0.048 0.000 0.969 94 R CB 0.960 31.302 30.300 0.071 0.000 1.235 94 R HN 0.617 nan 8.270 nan 0.000 0.433 95 R N 3.257 123.767 120.500 0.015 0.000 3.416 95 R HA -0.210 4.130 4.340 -0.001 0.000 0.263 95 R C 0.532 176.817 176.300 -0.024 0.000 1.053 95 R CA 1.110 57.208 56.100 -0.004 0.000 0.705 95 R CB -1.834 28.450 30.300 -0.027 0.000 1.124 95 R HN 1.267 nan 8.270 nan 0.000 0.444 96 G N -0.191 108.606 108.800 -0.005 0.000 2.148 96 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.254 96 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.254 96 G C 0.024 174.915 174.900 -0.016 0.000 0.981 96 G CA 1.087 46.182 45.100 -0.009 0.000 0.670 96 G HN 0.663 nan 8.290 nan 0.000 0.528 97 K N -1.471 118.919 120.400 -0.015 0.000 2.522 97 K HA 0.710 5.030 4.320 -0.001 0.000 0.275 97 K C -3.380 173.262 176.600 0.071 0.000 1.006 97 K CA -2.344 53.949 56.287 0.009 0.000 0.890 97 K CB 1.632 34.102 32.500 -0.051 0.000 1.475 97 K HN -0.065 nan 8.250 nan 0.000 0.441 98 P HA -0.039 nan 4.420 nan 0.000 0.266 98 P C -0.477 176.914 177.300 0.151 0.000 1.195 98 P CA 0.117 63.267 63.100 0.082 0.000 0.768 98 P CB 0.275 31.997 31.700 0.037 0.000 0.838 99 T N -0.400 114.170 114.554 0.027 0.000 2.937 99 T HA -0.035 4.314 4.350 -0.001 0.000 0.316 99 T C 1.378 176.079 174.700 0.003 0.000 1.079 99 T CA -0.390 61.729 62.100 0.033 0.000 1.131 99 T CB 0.196 69.028 68.868 -0.061 0.000 1.000 99 T HN 0.367 nan 8.240 nan 0.000 0.549 100 N N 2.115 120.942 118.700 0.211 0.000 2.036 100 N HA -0.286 4.454 4.740 -0.001 0.000 0.199 100 N C 1.895 177.479 175.510 0.124 0.000 1.036 100 N CA 2.370 55.550 53.050 0.218 0.000 0.870 100 N CB -0.513 38.141 38.487 0.279 0.000 1.055 100 N HN 0.954 nan 8.380 nan 0.000 0.436 101 H N -0.134 119.003 119.070 0.111 0.000 2.457 101 H HA -0.075 4.480 4.556 -0.001 0.000 0.297 101 H C 2.026 177.367 175.328 0.021 0.000 1.092 101 H CA 1.096 57.188 56.048 0.073 0.000 1.309 101 H CB -0.676 29.117 29.762 0.052 0.000 1.382 101 H HN 0.344 nan 8.280 nan 0.000 0.535 102 M N 0.693 120.028 119.600 -0.441 0.000 2.175 102 M HA 0.015 4.495 4.480 -0.001 0.000 0.264 102 M C 2.742 178.899 176.300 -0.239 0.000 1.063 102 M CA 1.492 56.630 55.300 -0.270 0.000 1.119 102 M CB -0.083 32.342 32.600 -0.292 0.000 1.377 102 M HN 0.415 nan 8.290 nan 0.000 0.415 103 A N -0.888 121.725 122.820 -0.345 0.000 2.021 103 A HA 0.035 4.354 4.320 -0.001 0.000 0.216 103 A C 1.329 178.421 177.584 -0.820 0.000 1.163 103 A CA 1.008 52.657 52.037 -0.648 0.000 0.676 103 A CB -0.268 18.076 19.000 -1.094 0.000 0.818 103 A HN 0.494 nan 8.150 nan 0.000 0.453 104 F N -1.472 118.362 119.950 -0.193 0.000 2.817 104 F HA 0.456 4.984 4.527 0.000 0.000 0.333 104 F C 1.093 176.860 175.800 -0.055 0.000 1.085 104 F CA 0.371 58.296 58.000 -0.124 0.000 1.170 104 F CB 0.695 39.617 39.000 -0.130 0.000 1.066 104 F HN 0.374 nan 8.300 nan 0.000 0.564 105 G N 0.982 109.845 108.800 0.104 0.000 2.663 105 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.686 105 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.686 105 G C 0.195 175.177 174.900 0.137 0.000 1.246 105 G CA -0.519 44.640 45.100 0.099 0.000 0.795 105 G HN 0.228 nan 8.290 nan 0.000 0.627 106 E N -0.134 120.130 120.200 0.106 0.000 2.153 106 E HA -0.098 4.251 4.350 -0.001 0.000 0.194 106 E C 2.674 179.298 176.600 0.039 0.000 0.988 106 E CA 1.298 57.740 56.400 0.070 0.000 0.811 106 E CB -0.042 29.664 29.700 0.009 0.000 0.746 106 E HN 0.426 nan 8.360 nan 0.000 0.466 107 S N 0.016 115.737 115.700 0.036 0.000 2.348 107 S HA -0.142 4.327 4.470 -0.001 0.000 0.221 107 S C 2.082 176.696 174.600 0.024 0.000 1.033 107 S CA 1.048 59.261 58.200 0.020 0.000 1.010 107 S CB -0.098 63.115 63.200 0.020 0.000 0.891 107 S HN 0.075 nan 8.310 nan 0.000 0.442 108 V N 1.944 121.882 119.914 0.040 0.000 2.427 108 V HA -0.114 4.005 4.120 -0.001 0.000 0.248 108 V C 2.671 178.765 176.094 -0.001 0.000 1.051 108 V CA 1.670 63.977 62.300 0.012 0.000 1.048 108 V CB -1.189 30.657 31.823 0.038 0.000 0.666 108 V HN 0.577 nan 8.190 nan 0.000 0.456 109 A N -0.340 122.518 122.820 0.064 0.000 1.898 109 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 109 A C 2.405 180.060 177.584 0.120 0.000 1.181 109 A CA 1.928 54.023 52.037 0.096 0.000 0.620 109 A CB -0.608 18.503 19.000 0.185 0.000 0.819 109 A HN 0.314 nan 8.150 nan 0.000 0.442 110 V N 0.182 120.141 119.914 0.074 0.000 2.261 110 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 110 V C 2.592 178.788 176.094 0.171 0.000 1.047 110 V CA 2.042 64.388 62.300 0.078 0.000 1.015 110 V CB -0.713 31.071 31.823 -0.065 0.000 0.642 110 V HN 0.576 nan 8.190 nan 0.000 0.446 111 L N -0.073 121.187 121.223 0.062 0.000 2.083 111 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 111 L C 2.684 179.551 176.870 -0.004 0.000 1.083 111 L CA 1.538 56.395 54.840 0.029 0.000 0.752 111 L CB -0.787 41.268 42.059 -0.007 0.000 0.899 111 L HN 0.376 nan 8.230 nan 0.000 0.433 112 A N 0.219 123.015 122.820 -0.040 0.000 1.969 112 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 112 A C 2.380 179.923 177.584 -0.068 0.000 1.169 112 A CA 1.592 53.564 52.037 -0.109 0.000 0.635 112 A CB -1.038 17.860 19.000 -0.170 0.000 0.810 112 A HN 0.442 nan 8.150 nan 0.000 0.445 113 G N -0.140 108.662 108.800 0.002 0.000 2.404 113 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.215 113 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.215 113 G C 1.132 175.966 174.900 -0.110 0.000 1.174 113 G CA 1.105 46.140 45.100 -0.108 0.000 0.780 113 G HN 0.429 nan 8.290 nan 0.000 0.537 114 D N 1.089 121.508 120.400 0.031 0.000 2.149 114 D HA -0.064 4.576 4.640 -0.001 0.000 0.198 114 D C 2.781 179.099 176.300 0.029 0.000 0.990 114 D CA 1.236 55.266 54.000 0.051 0.000 0.839 114 D CB -0.397 40.455 40.800 0.087 0.000 0.948 114 D HN 0.306 nan 8.370 nan 0.000 0.460 115 A N 0.525 123.344 122.820 -0.002 0.000 1.898 115 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 115 A C 2.388 180.004 177.584 0.054 0.000 1.181 115 A CA 0.805 52.840 52.037 -0.003 0.000 0.620 115 A CB -0.748 18.183 19.000 -0.116 0.000 0.819 115 A HN 0.206 nan 8.150 nan 0.000 0.442 116 L N -0.954 120.277 121.223 0.013 0.000 2.083 116 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 116 L C 2.538 179.480 176.870 0.121 0.000 1.083 116 L CA 1.130 56.010 54.840 0.066 0.000 0.752 116 L CB -0.460 41.595 42.059 -0.006 0.000 0.899 116 L HN 0.507 nan 8.230 nan 0.000 0.433 117 L N -1.246 120.028 121.223 0.086 0.000 2.027 117 L HA -0.161 4.178 4.340 -0.001 0.000 0.206 117 L C 2.610 179.639 176.870 0.265 0.000 1.074 117 L CA 1.898 56.823 54.840 0.142 0.000 0.745 117 L CB -0.553 41.561 42.059 0.092 0.000 0.898 117 L HN 0.097 nan 8.230 nan 0.000 0.433 118 S N -1.348 114.478 115.700 0.210 0.000 2.371 118 S HA -0.187 4.282 4.470 -0.001 0.000 0.224 118 S C 1.990 176.747 174.600 0.263 0.000 1.029 118 S CA 1.195 59.527 58.200 0.219 0.000 0.978 118 S CB -0.627 62.655 63.200 0.136 0.000 0.833 118 S HN 0.555 nan 8.310 nan 0.000 0.466 119 F N 2.168 122.184 119.950 0.111 0.000 2.293 119 F HA 0.059 4.585 4.527 -0.001 0.000 0.300 119 F C 2.142 178.007 175.800 0.108 0.000 1.086 119 F CA 0.949 59.007 58.000 0.096 0.000 1.375 119 F CB -0.426 38.598 39.000 0.041 0.000 1.045 119 F HN 0.271 nan 8.300 nan 0.000 0.516 120 A N -0.023 122.831 122.820 0.056 0.000 1.933 120 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 120 A C 1.984 179.435 177.584 -0.222 0.000 1.175 120 A CA 1.682 53.657 52.037 -0.104 0.000 0.628 120 A CB -1.363 17.566 19.000 -0.117 0.000 0.814 120 A HN 0.437 nan 8.150 nan 0.000 0.444 121 F N -0.269 119.634 119.950 -0.077 0.000 2.163 121 F HA -0.064 4.465 4.527 0.005 0.000 0.297 121 F C 2.360 178.089 175.800 -0.119 0.000 1.094 121 F CA 1.571 59.528 58.000 -0.072 0.000 1.290 121 F CB -0.224 38.754 39.000 -0.036 0.000 1.017 121 F HN 0.377 nan 8.300 nan 0.000 0.483 122 E N -0.403 119.797 120.200 -0.000 0.000 2.038 122 E HA -0.329 4.020 4.350 -0.001 0.000 0.195 122 E C 2.148 178.612 176.600 -0.227 0.000 1.000 122 E CA 1.709 58.045 56.400 -0.106 0.000 0.803 122 E CB -0.287 29.329 29.700 -0.140 0.000 0.750 122 E HN 0.466 nan 8.360 nan 0.000 0.448 123 H N -0.322 118.406 119.070 -0.570 0.000 2.352 123 H HA -0.089 4.466 4.556 -0.002 0.000 0.299 123 H C 1.913 177.089 175.328 -0.254 0.000 1.097 123 H CA 1.893 57.639 56.048 -0.504 0.000 1.311 123 H CB -0.057 29.289 29.762 -0.695 0.000 1.377 123 H HN 0.052 nan 8.280 nan 0.000 0.504 124 V N 0.146 119.915 119.914 -0.242 0.000 2.548 124 V HA -0.136 3.983 4.120 -0.001 0.000 0.249 124 V C 2.568 178.555 176.094 -0.179 0.000 1.055 124 V CA 1.335 63.500 62.300 -0.224 0.000 1.065 124 V CB -0.848 30.865 31.823 -0.183 0.000 0.681 124 V HN 0.656 nan 8.190 nan 0.000 0.462 125 A N -0.253 122.489 122.820 -0.130 0.000 1.929 125 A HA 0.099 4.419 4.320 -0.001 0.000 0.216 125 A C 2.234 179.763 177.584 -0.092 0.000 1.176 125 A CA 1.801 53.793 52.037 -0.074 0.000 0.628 125 A CB -0.376 18.613 19.000 -0.018 0.000 0.816 125 A HN 0.541 nan 8.150 nan 0.000 0.444 126 A N -1.440 121.302 122.820 -0.130 0.000 2.140 126 A HA 0.593 4.913 4.320 -0.001 0.000 0.209 126 A C 2.007 179.501 177.584 -0.149 0.000 1.181 126 A CA 1.072 53.044 52.037 -0.109 0.000 0.824 126 A CB -0.238 18.721 19.000 -0.069 0.000 0.879 126 A HN 0.888 nan 8.150 nan 0.000 0.480 127 A N -0.790 121.864 122.820 -0.276 0.000 2.267 127 A HA 0.327 4.646 4.320 -0.001 0.000 0.213 127 A C 0.912 178.362 177.584 -0.223 0.000 1.192 127 A CA 0.425 52.283 52.037 -0.299 0.000 0.851 127 A CB -0.345 18.300 19.000 -0.591 0.000 0.881 127 A HN 0.216 nan 8.150 nan 0.000 0.494 128 T N 2.347 116.786 114.554 -0.191 0.000 2.814 128 T HA 0.356 4.706 4.350 -0.001 0.000 0.297 128 T C -0.273 174.378 174.700 -0.082 0.000 0.956 128 T CA 0.222 62.246 62.100 -0.127 0.000 1.123 128 T CB 0.455 69.258 68.868 -0.109 0.000 0.902 128 T HN 0.120 nan 8.240 nan 0.000 0.528 129 K N 1.532 121.894 120.400 -0.062 0.000 2.371 129 K HA 0.631 4.950 4.320 -0.001 0.000 0.251 129 K C 0.755 177.336 176.600 -0.032 0.000 0.934 129 K CA -0.776 55.486 56.287 -0.042 0.000 0.798 129 K CB 1.903 34.383 32.500 -0.034 0.000 1.204 129 K HN 0.779 nan 8.250 nan 0.000 0.427 130 G N 0.132 108.918 108.800 -0.025 0.000 2.131 130 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.201 130 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.201 130 G C -0.277 174.612 174.900 -0.018 0.000 1.000 130 G CA -0.004 45.085 45.100 -0.019 0.000 0.680 130 G HN 0.831 nan 8.290 nan 0.000 0.514 131 A N -0.001 122.807 122.820 -0.020 0.000 2.520 131 A HA 0.905 5.225 4.320 -0.001 0.000 0.298 131 A C -2.489 175.086 177.584 -0.016 0.000 1.051 131 A CA -1.099 50.927 52.037 -0.018 0.000 0.690 131 A CB 2.022 21.008 19.000 -0.023 0.000 1.281 131 A HN 0.248 nan 8.150 nan 0.000 0.402 132 P HA 0.241 nan 4.420 nan 0.000 0.269 132 P C -2.179 175.115 177.300 -0.010 0.000 1.215 132 P CA -0.970 62.125 63.100 -0.009 0.000 0.780 132 P CB 0.330 32.027 31.700 -0.005 0.000 0.898 133 P HA -0.182 nan 4.420 nan 0.000 0.215 133 P C 1.529 178.827 177.300 -0.004 0.000 1.153 133 P CA 1.456 64.551 63.100 -0.008 0.000 0.853 133 P CB 0.065 31.762 31.700 -0.006 0.000 0.788 134 E N -0.593 119.606 120.200 -0.002 0.000 2.204 134 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 134 E C 2.176 178.777 176.600 0.002 0.000 0.990 134 E CA 0.977 57.378 56.400 0.002 0.000 0.821 134 E CB -0.308 29.393 29.700 0.003 0.000 0.750 134 E HN -0.004 nan 8.360 nan 0.000 0.477 135 R N -0.188 120.310 120.500 -0.002 0.000 2.093 135 R HA 0.023 4.362 4.340 -0.001 0.000 0.224 135 R C 2.168 178.464 176.300 -0.007 0.000 1.101 135 R CA 1.038 57.136 56.100 -0.003 0.000 0.979 135 R CB -0.092 30.205 30.300 -0.006 0.000 0.877 135 R HN 0.254 nan 8.270 nan 0.000 0.441 136 I N 0.348 120.911 120.570 -0.012 0.000 2.179 136 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 136 I C 2.221 178.337 176.117 -0.003 0.000 1.088 136 I CA 0.989 62.279 61.300 -0.017 0.000 1.357 136 I CB -0.319 37.666 38.000 -0.025 0.000 1.051 136 I HN 0.005 nan 8.210 nan 0.000 0.409 137 V N 1.100 121.018 119.914 0.006 0.000 2.332 137 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 137 V C 2.699 178.808 176.094 0.025 0.000 1.055 137 V CA 2.039 64.351 62.300 0.020 0.000 1.038 137 V CB -0.858 30.974 31.823 0.016 0.000 0.651 137 V HN 0.438 nan 8.190 nan 0.000 0.450 138 R N -0.351 120.159 120.500 0.015 0.000 2.081 138 R HA -0.139 4.201 4.340 -0.001 0.000 0.235 138 R C 2.259 178.570 176.300 0.017 0.000 1.131 138 R CA 1.709 57.819 56.100 0.017 0.000 0.960 138 R CB -0.321 29.985 30.300 0.010 0.000 0.856 138 R HN 0.400 nan 8.270 nan 0.000 0.436 139 V N 1.351 121.268 119.914 0.006 0.000 2.358 139 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 139 V C 2.375 178.470 176.094 0.001 0.000 1.047 139 V CA 1.586 63.881 62.300 -0.008 0.000 1.035 139 V CB -0.293 31.512 31.823 -0.029 0.000 0.658 139 V HN 0.337 nan 8.190 nan 0.000 0.452 140 L N 0.117 121.356 121.223 0.027 0.000 2.042 140 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 140 L C 2.570 179.546 176.870 0.177 0.000 1.076 140 L CA 1.844 56.746 54.840 0.103 0.000 0.749 140 L CB -1.060 41.091 42.059 0.153 0.000 0.893 140 L HN 0.473 nan 8.230 nan 0.000 0.432 141 G N -0.980 107.884 108.800 0.107 0.000 2.402 141 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.216 141 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.216 141 G C 1.471 176.418 174.900 0.079 0.000 1.162 141 G CA 0.232 45.388 45.100 0.093 0.000 0.777 141 G HN 0.270 nan 8.290 nan 0.000 0.539 142 E N 0.005 120.234 120.200 0.049 0.000 2.110 142 E HA -0.088 4.262 4.350 -0.001 0.000 0.193 142 E C 2.476 179.095 176.600 0.032 0.000 0.988 142 E CA 0.581 56.999 56.400 0.030 0.000 0.804 142 E CB -0.269 29.436 29.700 0.009 0.000 0.745 142 E HN 0.371 nan 8.360 nan 0.000 0.458 143 L N 1.056 122.297 121.223 0.029 0.000 2.017 143 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 143 L C 2.259 179.215 176.870 0.143 0.000 1.073 143 L CA 2.045 56.887 54.840 0.003 0.000 0.745 143 L CB -0.781 41.179 42.059 -0.164 0.000 0.894 143 L HN 0.020 nan 8.230 nan 0.000 0.432 144 A N -1.202 121.790 122.820 0.286 0.000 1.877 144 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 144 A C 2.242 179.915 177.584 0.149 0.000 1.186 144 A CA 2.129 54.348 52.037 0.304 0.000 0.620 144 A CB -1.124 17.998 19.000 0.204 0.000 0.822 144 A HN 0.303 nan 8.150 nan 0.000 0.443 145 V N 0.927 120.901 119.914 0.101 0.000 2.515 145 V HA -0.175 3.944 4.120 -0.001 0.000 0.250 145 V C 2.800 178.926 176.094 0.054 0.000 1.058 145 V CA 2.118 64.459 62.300 0.069 0.000 1.064 145 V CB -0.648 31.206 31.823 0.051 0.000 0.675 145 V HN 0.809 nan 8.190 nan 0.000 0.461 146 S N 0.575 116.298 115.700 0.039 0.000 2.522 146 S HA 0.020 4.489 4.470 -0.001 0.000 0.227 146 S C 1.638 176.245 174.600 0.010 0.000 0.986 146 S CA 1.074 59.273 58.200 -0.001 0.000 0.929 146 S CB -0.386 62.796 63.200 -0.030 0.000 0.769 146 S HN 0.782 nan 8.310 nan 0.000 0.529 147 I N -2.577 118.029 120.570 0.060 0.000 4.154 147 I HA 0.538 4.707 4.170 -0.001 0.000 0.334 147 I C 1.004 177.175 176.117 0.090 0.000 1.371 147 I CA -0.471 60.873 61.300 0.073 0.000 1.110 147 I CB -0.031 38.030 38.000 0.103 0.000 1.085 147 I HN 0.208 nan 8.210 nan 0.000 0.398 148 G N 1.047 109.902 108.800 0.092 0.000 2.773 148 G HA2 0.187 4.146 3.960 -0.001 0.000 0.186 148 G HA3 0.187 4.146 3.960 -0.001 0.000 0.186 148 G C 0.479 175.442 174.900 0.104 0.000 1.411 148 G CA 0.142 45.295 45.100 0.088 0.000 1.054 148 G HN 0.137 nan 8.290 nan 0.000 0.579 149 S N -0.066 115.692 115.700 0.096 0.000 2.595 149 S HA -0.003 4.466 4.470 -0.001 0.000 0.235 149 S C 1.141 175.840 174.600 0.165 0.000 0.974 149 S CA 0.988 59.256 58.200 0.114 0.000 0.942 149 S CB -0.112 63.138 63.200 0.082 0.000 0.766 149 S HN 0.587 nan 8.310 nan 0.000 0.536 150 E N -0.193 120.112 120.200 0.174 0.000 2.693 150 E HA 0.301 4.650 4.350 -0.001 0.000 0.214 150 E C 0.828 177.569 176.600 0.235 0.000 0.990 150 E CA -0.248 56.296 56.400 0.239 0.000 1.047 150 E CB 1.112 30.908 29.700 0.159 0.000 1.039 150 E HN 0.394 nan 8.360 nan 0.000 0.475 151 G N 0.420 109.343 108.800 0.205 0.000 3.265 151 G HA2 0.140 4.099 3.960 -0.001 0.000 0.171 151 G HA3 0.140 4.099 3.960 -0.001 0.000 0.171 151 G C 0.510 175.482 174.900 0.119 0.000 1.110 151 G CA -0.585 44.568 45.100 0.087 0.000 0.855 151 G HN 0.102 nan 8.290 nan 0.000 0.658 152 L N 0.348 121.605 121.223 0.056 0.000 1.997 152 L HA -0.151 4.188 4.340 -0.001 0.000 0.216 152 L C 2.855 179.787 176.870 0.104 0.000 1.074 152 L CA 1.892 56.771 54.840 0.065 0.000 0.763 152 L CB -0.345 41.741 42.059 0.045 0.000 0.890 152 L HN 0.218 nan 8.230 nan 0.000 0.434 153 V N -0.070 119.908 119.914 0.106 0.000 2.407 153 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 153 V C 2.745 178.913 176.094 0.124 0.000 1.055 153 V CA 1.628 63.993 62.300 0.108 0.000 1.049 153 V CB -0.840 31.041 31.823 0.095 0.000 0.662 153 V HN 0.631 nan 8.190 nan 0.000 0.455 154 A N 0.454 123.367 122.820 0.156 0.000 1.877 154 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 154 A C 2.425 180.136 177.584 0.212 0.000 1.186 154 A CA 1.942 54.087 52.037 0.181 0.000 0.620 154 A CB -1.208 17.932 19.000 0.233 0.000 0.822 154 A HN 0.524 nan 8.150 nan 0.000 0.443 155 G N -1.259 107.670 108.800 0.215 0.000 2.432 155 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.219 155 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.219 155 G C 1.621 176.624 174.900 0.172 0.000 1.135 155 G CA 1.292 46.521 45.100 0.217 0.000 0.767 155 G HN 0.534 nan 8.290 nan 0.000 0.550 156 Q N 0.260 120.145 119.800 0.142 0.000 2.123 156 Q HA -0.034 4.305 4.340 -0.001 0.000 0.199 156 Q C 2.744 178.803 176.000 0.097 0.000 0.966 156 Q CA 1.668 57.541 55.803 0.117 0.000 0.845 156 Q CB -0.251 28.551 28.738 0.107 0.000 0.907 156 Q HN 0.432 nan 8.270 nan 0.000 0.439 157 V N -2.983 116.986 119.914 0.091 0.000 2.488 157 V HA -0.047 4.072 4.120 -0.001 0.000 0.246 157 V C 1.967 178.092 176.094 0.053 0.000 1.046 157 V CA 1.452 63.790 62.300 0.064 0.000 1.053 157 V CB -0.727 31.127 31.823 0.051 0.000 0.679 157 V HN 0.141 nan 8.190 nan 0.000 0.458 158 V N 1.381 121.331 119.914 0.061 0.000 2.626 158 V HA -0.186 3.934 4.120 -0.001 0.000 0.252 158 V C 2.495 178.625 176.094 0.061 0.000 1.067 158 V CA 2.378 64.688 62.300 0.016 0.000 1.081 158 V CB -0.778 31.018 31.823 -0.046 0.000 0.686 158 V HN 0.647 nan 8.190 nan 0.000 0.468 159 D N 0.566 121.020 120.400 0.090 0.000 2.117 159 D HA -0.129 4.510 4.640 -0.001 0.000 0.198 159 D C 1.975 178.324 176.300 0.081 0.000 0.982 159 D CA 1.702 55.762 54.000 0.100 0.000 0.828 159 D CB 0.007 40.878 40.800 0.118 0.000 0.967 159 D HN 0.403 nan 8.370 nan 0.000 0.464 160 V N -1.814 118.139 119.914 0.066 0.000 3.461 160 V HA 0.058 4.177 4.120 -0.001 0.000 0.267 160 V C 1.890 178.007 176.094 0.038 0.000 1.186 160 V CA 0.600 62.930 62.300 0.049 0.000 1.154 160 V CB -0.591 31.256 31.823 0.040 0.000 0.802 160 V HN 0.247 nan 8.190 nan 0.000 0.474 161 C N 0.285 119.611 119.300 0.042 0.000 2.791 161 C HA 0.360 4.820 4.460 -0.001 0.000 0.270 161 C C 1.827 176.843 174.990 0.043 0.000 1.257 161 C CA 0.569 59.605 59.018 0.031 0.000 1.699 161 C CB -0.969 26.783 27.740 0.019 0.000 1.904 161 C HN 0.592 nan 8.230 nan 0.000 0.603 162 S N 0.011 115.754 115.700 0.072 0.000 2.809 162 S HA 0.086 4.556 4.470 -0.001 0.000 0.248 162 S C 0.892 175.521 174.600 0.047 0.000 1.071 162 S CA -0.199 58.050 58.200 0.083 0.000 1.059 162 S CB -0.129 63.246 63.200 0.291 0.000 0.923 162 S HN 0.623 nan 8.310 nan 0.000 0.516 163 E N 1.188 121.409 120.200 0.034 0.000 2.442 163 E HA 0.062 4.411 4.350 -0.001 0.000 0.195 163 E C 1.500 178.105 176.600 0.008 0.000 1.030 163 E CA 0.388 56.805 56.400 0.028 0.000 0.869 163 E CB 0.087 29.806 29.700 0.032 0.000 0.857 163 E HN 0.545 nan 8.360 nan 0.000 0.505 164 G N 0.297 109.094 108.800 -0.005 0.000 3.228 164 G HA2 0.087 4.046 3.960 -0.001 0.000 0.245 164 G HA3 0.087 4.046 3.960 -0.001 0.000 0.245 164 G C 0.336 175.215 174.900 -0.035 0.000 1.051 164 G CA -0.478 44.612 45.100 -0.015 0.000 0.809 164 G HN 0.101 nan 8.290 nan 0.000 0.531 165 M N 2.475 122.044 119.600 -0.052 0.000 2.612 165 M HA 0.329 4.808 4.480 -0.001 0.000 0.336 165 M C 1.526 177.770 176.300 -0.094 0.000 1.699 165 M CA -0.196 55.045 55.300 -0.097 0.000 1.284 165 M CB 0.921 33.418 32.600 -0.172 0.000 1.957 165 M HN 0.127 nan 8.290 nan 0.000 0.456 166 A N 4.338 127.112 122.820 -0.077 0.000 2.123 166 A HA 0.003 4.322 4.320 -0.001 0.000 0.214 166 A C 0.844 178.381 177.584 -0.079 0.000 1.152 166 A CA 0.731 52.730 52.037 -0.064 0.000 0.728 166 A CB -0.142 18.829 19.000 -0.047 0.000 0.814 166 A HN 0.853 nan 8.150 nan 0.000 0.464 167 E N 0.914 121.052 120.200 -0.103 0.000 2.364 167 E HA 0.272 4.622 4.350 -0.001 0.000 0.270 167 E C -0.912 175.595 176.600 -0.154 0.000 1.398 167 E CA -0.452 55.882 56.400 -0.110 0.000 1.721 167 E CB 0.306 29.944 29.700 -0.103 0.000 1.525 167 E HN 0.222 nan 8.360 nan 0.000 0.446 168 V N 1.214 121.040 119.914 -0.146 0.000 2.740 168 V HA 0.258 4.377 4.120 -0.001 0.000 0.303 168 V C 0.910 176.936 176.094 -0.113 0.000 1.054 168 V CA 0.026 62.229 62.300 -0.162 0.000 1.106 168 V CB 1.256 33.006 31.823 -0.121 0.000 0.957 168 V HN 0.481 nan 8.190 nan 0.000 0.486 169 G N 2.612 111.360 108.800 -0.087 0.000 2.533 169 G HA2 0.531 4.490 3.960 -0.001 0.000 0.304 169 G HA3 0.531 4.490 3.960 -0.001 0.000 0.304 169 G C 0.374 175.263 174.900 -0.019 0.000 1.263 169 G CA -0.818 44.258 45.100 -0.040 0.000 0.964 169 G HN 0.614 nan 8.290 nan 0.000 0.479 170 L N 0.286 121.493 121.223 -0.027 0.000 2.079 170 L HA -0.109 4.231 4.340 -0.001 0.000 0.210 170 L C 2.276 179.167 176.870 0.034 0.000 1.081 170 L CA 1.541 56.365 54.840 -0.027 0.000 0.752 170 L CB -0.326 41.727 42.059 -0.011 0.000 0.896 170 L HN 0.531 nan 8.230 nan 0.000 0.433 171 D N -1.239 119.196 120.400 0.059 0.000 2.097 171 D HA -0.217 4.423 4.640 -0.001 0.000 0.195 171 D C 2.066 178.447 176.300 0.136 0.000 0.989 171 D CA 1.321 55.378 54.000 0.095 0.000 0.827 171 D CB -0.145 40.701 40.800 0.078 0.000 0.966 171 D HN 0.359 nan 8.370 nan 0.000 0.456 172 H N -0.325 118.752 119.070 0.011 0.000 2.321 172 H HA -0.044 4.511 4.556 -0.001 0.000 0.300 172 H C 1.927 177.266 175.328 0.018 0.000 1.087 172 H CA 1.049 57.100 56.048 0.006 0.000 1.319 172 H CB -0.170 29.562 29.762 -0.051 0.000 1.379 172 H HN 0.064 nan 8.280 nan 0.000 0.501 173 L N 0.718 121.983 121.223 0.070 0.000 2.083 173 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 173 L C 2.049 178.850 176.870 -0.116 0.000 1.083 173 L CA 1.874 56.623 54.840 -0.152 0.000 0.752 173 L CB -0.552 41.297 42.059 -0.349 0.000 0.899 173 L HN 0.271 nan 8.230 nan 0.000 0.433 174 E N -1.093 119.145 120.200 0.063 0.000 2.077 174 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 174 E C 1.957 178.686 176.600 0.216 0.000 0.989 174 E CA 1.617 58.136 56.400 0.199 0.000 0.800 174 E CB -0.378 29.445 29.700 0.206 0.000 0.746 174 E HN 0.547 nan 8.360 nan 0.000 0.452 175 F N 0.648 120.635 119.950 0.061 0.000 2.126 175 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 175 F C 1.718 177.603 175.800 0.141 0.000 1.096 175 F CA 1.384 59.434 58.000 0.084 0.000 1.255 175 F CB -0.087 38.825 39.000 -0.147 0.000 0.997 175 F HN 0.003 nan 8.300 nan 0.000 0.479 176 I N -0.858 119.851 120.570 0.231 0.000 2.133 176 I HA -0.316 3.853 4.170 -0.001 0.000 0.238 176 I C 2.461 178.726 176.117 0.246 0.000 1.074 176 I CA 1.267 62.684 61.300 0.196 0.000 1.342 176 I CB -0.828 37.222 38.000 0.084 0.000 1.053 176 I HN 0.094 nan 8.210 nan 0.000 0.404 177 H N -0.503 118.673 119.070 0.175 0.000 2.352 177 H HA -0.240 4.315 4.556 -0.002 0.000 0.299 177 H C 2.201 177.579 175.328 0.083 0.000 1.097 177 H CA 2.031 58.175 56.048 0.160 0.000 1.311 177 H CB -0.936 28.979 29.762 0.254 0.000 1.377 177 H HN 0.477 nan 8.280 nan 0.000 0.504 178 H N -0.210 118.950 119.070 0.149 0.000 2.319 178 H HA -0.134 4.421 4.556 -0.002 0.000 0.299 178 H C 2.011 177.237 175.328 -0.169 0.000 1.092 178 H CA 2.152 58.179 56.048 -0.035 0.000 1.302 178 H CB 0.016 29.710 29.762 -0.113 0.000 1.373 178 H HN 0.369 nan 8.280 nan 0.000 0.497 179 H N -0.372 118.592 119.070 -0.177 0.000 2.372 179 H HA 0.025 4.580 4.556 -0.002 0.000 0.301 179 H C 2.303 177.562 175.328 -0.115 0.000 1.065 179 H CA 1.517 57.445 56.048 -0.200 0.000 1.364 179 H CB -0.000 29.584 29.762 -0.295 0.000 1.406 179 H HN 0.358 nan 8.280 nan 0.000 0.521 180 K N -0.217 120.244 120.400 0.101 0.000 2.148 180 K HA -0.074 4.245 4.320 -0.001 0.000 0.204 180 K C 0.839 177.456 176.600 0.028 0.000 1.050 180 K CA 1.878 58.223 56.287 0.096 0.000 0.942 180 K CB 0.308 32.907 32.500 0.165 0.000 0.724 180 K HN 0.228 nan 8.250 nan 0.000 0.446 181 T N -0.848 113.692 114.554 -0.023 0.000 3.176 181 T HA 0.237 4.586 4.350 -0.001 0.000 0.259 181 T C 1.675 176.256 174.700 -0.199 0.000 0.978 181 T CA 0.259 62.308 62.100 -0.085 0.000 1.050 181 T CB 0.129 68.985 68.868 -0.021 0.000 1.136 181 T HN 0.252 nan 8.240 nan 0.000 0.465 182 A N 1.761 124.431 122.820 -0.250 0.000 1.933 182 A HA 0.267 4.586 4.320 -0.001 0.000 0.218 182 A C 2.511 179.841 177.584 -0.423 0.000 1.175 182 A CA 1.866 53.692 52.037 -0.351 0.000 0.628 182 A CB -1.017 17.737 19.000 -0.410 0.000 0.814 182 A HN 0.495 nan 8.150 nan 0.000 0.444 183 A N -0.449 122.069 122.820 -0.503 0.000 1.908 183 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 183 A C 2.110 179.565 177.584 -0.216 0.000 1.181 183 A CA 1.849 53.661 52.037 -0.376 0.000 0.627 183 A CB -0.547 18.262 19.000 -0.319 0.000 0.818 183 A HN 0.707 nan 8.150 nan 0.000 0.445 184 L N -0.696 120.414 121.223 -0.189 0.000 2.156 184 L HA 0.051 4.390 4.340 -0.001 0.000 0.208 184 L C 2.141 178.898 176.870 -0.189 0.000 1.095 184 L CA 1.358 56.106 54.840 -0.153 0.000 0.770 184 L CB -0.503 41.483 42.059 -0.122 0.000 0.914 184 L HN 0.355 nan 8.230 nan 0.000 0.439 185 L N -0.952 120.125 121.223 -0.244 0.000 2.056 185 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 185 L C 2.629 179.399 176.870 -0.167 0.000 1.078 185 L CA 1.320 56.014 54.840 -0.244 0.000 0.749 185 L CB -0.651 41.229 42.059 -0.298 0.000 0.901 185 L HN 0.327 nan 8.230 nan 0.000 0.433 186 Q N -0.232 119.469 119.800 -0.165 0.000 2.061 186 Q HA -0.193 4.146 4.340 -0.001 0.000 0.204 186 Q C 2.345 178.303 176.000 -0.070 0.000 0.984 186 Q CA 1.640 57.381 55.803 -0.104 0.000 0.846 186 Q CB -0.616 28.059 28.738 -0.105 0.000 0.902 186 Q HN 0.644 nan 8.270 nan 0.000 0.421 187 G N 0.566 109.314 108.800 -0.087 0.000 2.442 187 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.219 187 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.219 187 G C 1.524 176.386 174.900 -0.064 0.000 1.141 187 G CA 1.137 46.197 45.100 -0.066 0.000 0.763 187 G HN 0.279 nan 8.290 nan 0.000 0.554 188 S N -0.007 115.645 115.700 -0.080 0.000 2.368 188 S HA -0.082 4.387 4.470 -0.001 0.000 0.224 188 S C 2.454 177.033 174.600 -0.035 0.000 1.029 188 S CA 1.083 59.242 58.200 -0.068 0.000 0.988 188 S CB -0.250 62.896 63.200 -0.090 0.000 0.838 188 S HN 0.181 nan 8.310 nan 0.000 0.462 189 V N 1.545 121.450 119.914 -0.015 0.000 2.358 189 V HA -0.111 4.008 4.120 -0.001 0.000 0.246 189 V C 2.342 178.444 176.094 0.013 0.000 1.047 189 V CA 1.281 63.597 62.300 0.027 0.000 1.035 189 V CB -0.663 31.216 31.823 0.094 0.000 0.658 189 V HN 0.327 nan 8.190 nan 0.000 0.452 190 V N -0.022 119.895 119.914 0.004 0.000 2.343 190 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 190 V C 2.313 178.402 176.094 -0.008 0.000 1.051 190 V CA 1.876 64.178 62.300 0.003 0.000 1.036 190 V CB -0.510 31.314 31.823 0.000 0.000 0.654 190 V HN 0.445 nan 8.190 nan 0.000 0.451 191 L N 0.247 121.456 121.223 -0.023 0.000 2.042 191 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 191 L C 2.645 179.500 176.870 -0.026 0.000 1.076 191 L CA 1.894 56.715 54.840 -0.031 0.000 0.749 191 L CB -1.383 40.645 42.059 -0.051 0.000 0.893 191 L HN 0.481 nan 8.230 nan 0.000 0.432 192 G N -0.235 108.551 108.800 -0.024 0.000 2.404 192 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.215 192 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.215 192 G C 1.808 176.695 174.900 -0.022 0.000 1.174 192 G CA 0.810 45.896 45.100 -0.023 0.000 0.780 192 G HN 0.452 nan 8.290 nan 0.000 0.537 193 A N 0.631 123.441 122.820 -0.018 0.000 1.902 193 A HA 0.037 4.356 4.320 -0.001 0.000 0.217 193 A C 2.412 179.997 177.584 0.003 0.000 1.181 193 A CA 1.348 53.379 52.037 -0.011 0.000 0.623 193 A CB -0.341 18.662 19.000 0.006 0.000 0.818 193 A HN 0.395 nan 8.150 nan 0.000 0.443 194 I N -0.583 119.988 120.570 0.002 0.000 2.286 194 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 194 I C 2.119 178.234 176.117 -0.003 0.000 1.104 194 I CA 0.964 62.266 61.300 0.003 0.000 1.397 194 I CB -0.259 37.742 38.000 0.001 0.000 1.072 194 I HN 0.252 nan 8.210 nan 0.000 0.417 195 L N 0.339 121.556 121.223 -0.011 0.000 2.376 195 L HA -0.027 4.312 4.340 -0.001 0.000 0.219 195 L C 2.374 179.237 176.870 -0.012 0.000 1.133 195 L CA 0.895 55.726 54.840 -0.016 0.000 0.816 195 L CB -0.722 41.322 42.059 -0.025 0.000 0.933 195 L HN 0.285 nan 8.230 nan 0.000 0.449 196 G N -1.053 107.741 108.800 -0.010 0.000 2.813 196 G HA2 0.217 4.176 3.960 -0.001 0.000 0.209 196 G HA3 0.217 4.176 3.960 -0.001 0.000 0.209 196 G C 1.254 176.155 174.900 0.001 0.000 1.150 196 G CA 0.551 45.646 45.100 -0.008 0.000 0.785 196 G HN 0.482 nan 8.290 nan 0.000 0.535 197 G N -1.215 107.589 108.800 0.006 0.000 2.159 197 G HA2 0.020 3.980 3.960 -0.001 0.000 0.227 197 G HA3 0.020 3.980 3.960 -0.001 0.000 0.227 197 G C 0.777 175.693 174.900 0.027 0.000 0.986 197 G CA 0.150 45.258 45.100 0.013 0.000 0.651 197 G HN 1.085 nan 8.290 nan 0.000 0.523 198 G N 0.055 108.874 108.800 0.033 0.000 2.562 198 G HA2 0.432 4.391 3.960 -0.001 0.000 0.233 198 G HA3 0.432 4.391 3.960 -0.001 0.000 0.233 198 G C 0.262 175.196 174.900 0.057 0.000 1.266 198 G CA 0.405 45.540 45.100 0.059 0.000 0.852 198 G HN 0.458 nan 8.290 nan 0.000 0.581 199 K N 0.640 121.084 120.400 0.074 0.000 2.098 199 K HA 0.222 4.541 4.320 -0.001 0.000 0.257 199 K C 1.511 178.142 176.600 0.052 0.000 0.999 199 K CA -0.537 55.784 56.287 0.057 0.000 0.924 199 K CB 0.990 33.526 32.500 0.061 0.000 1.028 199 K HN 0.442 nan 8.250 nan 0.000 0.466 200 E N 1.288 121.508 120.200 0.033 0.000 2.147 200 E HA -0.301 4.048 4.350 -0.001 0.000 0.199 200 E C 1.494 178.102 176.600 0.014 0.000 1.005 200 E CA 1.520 57.934 56.400 0.022 0.000 0.810 200 E CB 0.121 29.830 29.700 0.014 0.000 0.736 200 E HN 0.690 nan 8.360 nan 0.000 0.460 201 E N 0.757 120.963 120.200 0.010 0.000 2.072 201 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 201 E C 1.799 178.359 176.600 -0.067 0.000 0.985 201 E CA 1.014 57.394 56.400 -0.034 0.000 0.801 201 E CB 0.121 29.807 29.700 -0.023 0.000 0.750 201 E HN 0.328 nan 8.360 nan 0.000 0.452 202 E N -0.040 120.185 120.200 0.041 0.000 2.106 202 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 202 E C 2.211 178.905 176.600 0.156 0.000 0.984 202 E CA 1.192 57.691 56.400 0.165 0.000 0.806 202 E CB 0.097 30.001 29.700 0.340 0.000 0.750 202 E HN 0.155 nan 8.360 nan 0.000 0.458 203 V N 1.629 121.596 119.914 0.088 0.000 2.343 203 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 203 V C 2.387 178.510 176.094 0.048 0.000 1.051 203 V CA 1.869 64.208 62.300 0.065 0.000 1.036 203 V CB -0.725 31.122 31.823 0.041 0.000 0.654 203 V HN 0.323 nan 8.190 nan 0.000 0.451 204 A N -0.723 122.107 122.820 0.016 0.000 1.902 204 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 204 A C 2.307 179.890 177.584 -0.001 0.000 1.181 204 A CA 1.542 53.579 52.037 -0.001 0.000 0.623 204 A CB -0.402 18.582 19.000 -0.026 0.000 0.818 204 A HN 0.347 nan 8.150 nan 0.000 0.443 205 K N -0.299 120.077 120.400 -0.041 0.000 2.148 205 K HA 0.050 4.369 4.320 -0.001 0.000 0.204 205 K C 1.834 178.511 176.600 0.128 0.000 1.050 205 K CA 0.911 57.178 56.287 -0.034 0.000 0.942 205 K CB -0.467 31.874 32.500 -0.265 0.000 0.724 205 K HN 0.559 nan 8.250 nan 0.000 0.446 206 L N -0.054 121.270 121.223 0.168 0.000 2.109 206 L HA -0.058 4.282 4.340 -0.001 0.000 0.207 206 L C 2.687 179.684 176.870 0.213 0.000 1.086 206 L CA 0.762 55.728 54.840 0.211 0.000 0.760 206 L CB -0.268 41.866 42.059 0.125 0.000 0.910 206 L HN 0.128 nan 8.230 nan 0.000 0.437 207 R N 0.627 121.197 120.500 0.117 0.000 2.083 207 R HA -0.233 4.106 4.340 -0.001 0.000 0.237 207 R C 2.350 178.692 176.300 0.070 0.000 1.137 207 R CA 1.816 57.959 56.100 0.073 0.000 0.951 207 R CB -0.048 30.277 30.300 0.042 0.000 0.851 207 R HN 0.183 nan 8.270 nan 0.000 0.434 208 K N -0.361 120.088 120.400 0.082 0.000 2.026 208 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 208 K C 1.957 178.611 176.600 0.090 0.000 1.048 208 K CA 1.722 58.049 56.287 0.068 0.000 0.929 208 K CB -0.356 32.180 32.500 0.060 0.000 0.713 208 K HN 0.136 nan 8.250 nan 0.000 0.439 209 F N 1.228 121.184 119.950 0.009 0.000 2.091 209 F HA -0.218 4.308 4.527 -0.002 0.000 0.299 209 F C 1.882 177.672 175.800 -0.016 0.000 1.103 209 F CA 1.795 59.798 58.000 0.006 0.000 1.228 209 F CB -0.635 38.383 39.000 0.030 0.000 0.984 209 F HN 0.082 nan 8.300 nan 0.000 0.477 210 A N 0.021 122.776 122.820 -0.108 0.000 1.969 210 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 210 A C 1.985 179.408 177.584 -0.269 0.000 1.169 210 A CA 1.705 53.567 52.037 -0.291 0.000 0.635 210 A CB -1.214 17.752 19.000 -0.058 0.000 0.810 210 A HN 0.596 nan 8.150 nan 0.000 0.445 211 N N -0.396 118.218 118.700 -0.144 0.000 2.120 211 N HA -0.162 4.578 4.740 -0.001 0.000 0.188 211 N C 1.568 176.998 175.510 -0.134 0.000 1.024 211 N CA 2.106 55.101 53.050 -0.091 0.000 0.852 211 N CB -0.557 37.934 38.487 0.007 0.000 1.003 211 N HN 0.460 nan 8.380 nan 0.000 0.424 212 C N 0.364 119.553 119.300 -0.185 0.000 2.436 212 C HA -0.046 4.414 4.460 -0.001 0.000 0.277 212 C C 2.556 177.374 174.990 -0.286 0.000 1.241 212 C CA 0.742 59.635 59.018 -0.209 0.000 1.721 212 C CB -1.455 26.171 27.740 -0.189 0.000 2.043 212 C HN 0.676 nan 8.230 nan 0.000 0.472 213 I N 0.672 120.984 120.570 -0.431 0.000 2.493 213 I HA 0.076 4.245 4.170 -0.001 0.000 0.254 213 I C 2.367 178.342 176.117 -0.235 0.000 1.160 213 I CA 1.773 62.849 61.300 -0.373 0.000 1.445 213 I CB -1.169 36.532 38.000 -0.499 0.000 1.086 213 I HN 0.261 nan 8.210 nan 0.000 0.433 214 G N 2.213 110.865 108.800 -0.247 0.000 2.433 214 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.216 214 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.216 214 G C 1.596 176.426 174.900 -0.116 0.000 1.186 214 G CA 1.145 46.130 45.100 -0.192 0.000 0.779 214 G HN 0.405 nan 8.290 nan 0.000 0.543 215 L N 0.380 121.537 121.223 -0.110 0.000 2.083 215 L HA 0.080 4.419 4.340 -0.001 0.000 0.209 215 L C 2.510 179.298 176.870 -0.136 0.000 1.083 215 L CA 1.733 56.541 54.840 -0.053 0.000 0.752 215 L CB -0.550 41.500 42.059 -0.015 0.000 0.899 215 L HN 0.226 nan 8.230 nan 0.000 0.433 216 L N -1.330 119.764 121.223 -0.215 0.000 2.083 216 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 216 L C 2.301 179.042 176.870 -0.216 0.000 1.083 216 L CA 1.773 56.442 54.840 -0.285 0.000 0.752 216 L CB -0.908 40.967 42.059 -0.307 0.000 0.899 216 L HN 0.301 nan 8.230 nan 0.000 0.433 217 F N -0.001 119.793 119.950 -0.261 0.000 2.161 217 F HA -0.265 4.262 4.527 -0.000 0.000 0.300 217 F C 2.557 178.230 175.800 -0.211 0.000 1.089 217 F CA 1.954 59.815 58.000 -0.232 0.000 1.282 217 F CB -0.053 38.819 39.000 -0.213 0.000 1.010 217 F HN 0.285 nan 8.300 nan 0.000 0.485 218 Q N -0.027 119.764 119.800 -0.014 0.000 2.187 218 Q HA -0.068 4.271 4.340 -0.001 0.000 0.199 218 Q C 2.020 177.873 176.000 -0.245 0.000 0.957 218 Q CA 1.581 57.283 55.803 -0.167 0.000 0.857 218 Q CB -0.442 28.095 28.738 -0.335 0.000 0.929 218 Q HN 0.322 nan 8.270 nan 0.000 0.453 219 V N -0.601 119.197 119.914 -0.193 0.000 2.295 219 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 219 V C 2.176 178.190 176.094 -0.133 0.000 1.049 219 V CA 1.622 63.850 62.300 -0.120 0.000 1.024 219 V CB -0.577 31.079 31.823 -0.278 0.000 0.648 219 V HN 0.208 nan 8.190 nan 0.000 0.447 220 V N 0.490 120.264 119.914 -0.234 0.000 2.407 220 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 220 V C 2.255 178.202 176.094 -0.244 0.000 1.055 220 V CA 2.377 64.521 62.300 -0.260 0.000 1.049 220 V CB -0.680 30.912 31.823 -0.385 0.000 0.662 220 V HN 0.674 nan 8.190 nan 0.000 0.455 221 D N 0.139 120.378 120.400 -0.268 0.000 2.084 221 D HA -0.206 4.433 4.640 -0.001 0.000 0.194 221 D C 1.788 178.042 176.300 -0.077 0.000 0.990 221 D CA 1.505 55.394 54.000 -0.184 0.000 0.826 221 D CB -0.122 40.612 40.800 -0.110 0.000 0.971 221 D HN 0.369 nan 8.370 nan 0.000 0.453 222 D N -0.313 120.063 120.400 -0.041 0.000 2.158 222 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 222 D C 2.158 178.483 176.300 0.041 0.000 0.995 222 D CA 0.763 54.790 54.000 0.045 0.000 0.846 222 D CB -0.231 40.658 40.800 0.150 0.000 0.941 222 D HN 0.405 nan 8.370 nan 0.000 0.456 223 I N 0.161 120.738 120.570 0.012 0.000 2.233 223 I HA -0.201 3.969 4.170 -0.001 0.000 0.243 223 I C 2.387 178.499 176.117 -0.009 0.000 1.093 223 I CA 0.549 61.855 61.300 0.009 0.000 1.380 223 I CB -0.132 37.862 38.000 -0.010 0.000 1.067 223 I HN -0.031 nan 8.210 nan 0.000 0.413 224 L N 0.401 121.599 121.223 -0.042 0.000 2.042 224 L HA -0.269 4.070 4.340 -0.001 0.000 0.210 224 L C 2.252 179.114 176.870 -0.013 0.000 1.076 224 L CA 1.753 56.569 54.840 -0.040 0.000 0.749 224 L CB -0.780 41.234 42.059 -0.075 0.000 0.893 224 L HN 0.301 nan 8.230 nan 0.000 0.432 225 D N 0.088 120.485 120.400 -0.005 0.000 2.203 225 D HA -0.195 4.444 4.640 -0.001 0.000 0.199 225 D C 1.822 178.135 176.300 0.021 0.000 0.997 225 D CA 1.677 55.686 54.000 0.015 0.000 0.863 225 D CB 0.173 40.990 40.800 0.028 0.000 0.928 225 D HN 0.253 nan 8.370 nan 0.000 0.458 226 V N -2.713 117.214 119.914 0.022 0.000 3.621 226 V HA 0.272 4.391 4.120 -0.001 0.000 0.285 226 V C 1.473 177.579 176.094 0.019 0.000 1.346 226 V CA 1.119 63.434 62.300 0.025 0.000 1.104 226 V CB -0.083 31.760 31.823 0.033 0.000 0.913 226 V HN 0.334 nan 8.190 nan 0.000 0.432 227 T N -3.643 110.919 114.554 0.013 0.000 3.043 227 T HA 0.389 4.738 4.350 -0.001 0.000 0.272 227 T C 0.442 175.148 174.700 0.009 0.000 0.990 227 T CA -0.328 61.779 62.100 0.012 0.000 0.897 227 T CB 0.337 69.211 68.868 0.010 0.000 1.111 227 T HN 0.314 nan 8.240 nan 0.000 0.529 228 K N 2.133 122.538 120.400 0.007 0.000 2.385 228 K HA 0.601 4.920 4.320 -0.001 0.000 0.248 228 K C -0.204 176.403 176.600 0.011 0.000 0.955 228 K CA -0.448 55.843 56.287 0.007 0.000 0.816 228 K CB 2.211 34.711 32.500 0.001 0.000 1.250 228 K HN 0.345 nan 8.250 nan 0.000 0.434 229 S N -0.221 115.487 115.700 0.013 0.000 2.632 229 S HA 0.164 4.633 4.470 -0.001 0.000 0.271 229 S C 1.031 175.641 174.600 0.016 0.000 1.260 229 S CA -0.291 57.918 58.200 0.015 0.000 1.010 229 S CB 1.300 64.508 63.200 0.014 0.000 0.965 229 S HN 0.453 nan 8.310 nan 0.000 0.534 230 S N 1.478 117.190 115.700 0.019 0.000 2.370 230 S HA -0.126 4.343 4.470 -0.001 0.000 0.226 230 S C 1.773 176.384 174.600 0.020 0.000 1.033 230 S CA 1.430 59.643 58.200 0.021 0.000 1.011 230 S CB -0.457 62.757 63.200 0.023 0.000 0.852 230 S HN 0.766 nan 8.310 nan 0.000 0.457 231 K N 0.808 121.219 120.400 0.017 0.000 2.057 231 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 231 K C 2.235 178.845 176.600 0.017 0.000 1.049 231 K CA 1.235 57.532 56.287 0.016 0.000 0.931 231 K CB -0.075 32.434 32.500 0.014 0.000 0.714 231 K HN 0.445 nan 8.250 nan 0.000 0.440 232 E N 0.556 120.766 120.200 0.017 0.000 2.028 232 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 232 E C 2.030 178.641 176.600 0.019 0.000 0.988 232 E CA 0.907 57.317 56.400 0.018 0.000 0.799 232 E CB -0.063 29.646 29.700 0.015 0.000 0.755 232 E HN 0.282 nan 8.360 nan 0.000 0.447 233 L N -0.094 121.139 121.223 0.017 0.000 2.376 233 L HA -0.011 4.328 4.340 -0.001 0.000 0.219 233 L C 1.659 178.545 176.870 0.026 0.000 1.133 233 L CA 0.717 55.568 54.840 0.018 0.000 0.816 233 L CB -0.485 41.584 42.059 0.016 0.000 0.933 233 L HN 0.362 nan 8.230 nan 0.000 0.449 234 G N 1.024 109.839 108.800 0.025 0.000 2.162 234 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 234 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 234 G C 0.227 175.145 174.900 0.029 0.000 0.976 234 G CA 0.841 45.956 45.100 0.024 0.000 0.655 234 G HN 0.535 nan 8.290 nan 0.000 0.533 235 K N -1.232 119.187 120.400 0.033 0.000 2.533 235 K HA 0.637 4.957 4.320 -0.001 0.000 0.272 235 K C -0.491 176.133 176.600 0.039 0.000 0.985 235 K CA -0.615 55.697 56.287 0.041 0.000 0.876 235 K CB 0.626 33.155 32.500 0.049 0.000 1.452 235 K HN 0.022 nan 8.250 nan 0.000 0.439 236 T N 1.197 115.778 114.554 0.045 0.000 2.792 236 T HA 0.274 4.623 4.350 -0.001 0.000 0.286 236 T C -0.142 174.582 174.700 0.041 0.000 0.970 236 T CA -0.025 62.101 62.100 0.043 0.000 1.187 236 T CB 0.064 68.962 68.868 0.051 0.000 0.915 236 T HN 0.586 nan 8.240 nan 0.000 0.529 237 A N 2.526 125.367 122.820 0.034 0.000 2.350 237 A HA 0.810 5.129 4.320 -0.001 0.000 0.324 237 A C 1.172 178.774 177.584 0.030 0.000 1.118 237 A CA -0.146 51.910 52.037 0.031 0.000 0.783 237 A CB 1.006 20.021 19.000 0.025 0.000 1.236 237 A HN 1.323 nan 8.150 nan 0.000 0.457 238 G N 1.012 109.832 108.800 0.032 0.000 2.184 238 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.206 238 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.206 238 G C 0.698 175.617 174.900 0.033 0.000 0.995 238 G CA 0.444 45.562 45.100 0.030 0.000 0.651 238 G HN 0.709 nan 8.290 nan 0.000 0.511 239 K N 0.144 120.566 120.400 0.037 0.000 2.426 239 K HA 0.122 4.441 4.320 -0.001 0.000 0.193 239 K C 1.173 177.798 176.600 0.041 0.000 1.028 239 K CA 0.504 56.814 56.287 0.038 0.000 1.047 239 K CB 0.099 32.623 32.500 0.041 0.000 0.821 239 K HN 0.238 nan 8.250 nan 0.000 0.513 240 D N 0.852 121.279 120.400 0.046 0.000 2.317 240 D HA -0.089 4.550 4.640 -0.001 0.000 0.211 240 D C 1.677 178.004 176.300 0.045 0.000 0.966 240 D CA 0.568 54.600 54.000 0.052 0.000 0.876 240 D CB 0.303 41.142 40.800 0.065 0.000 0.927 240 D HN 0.090 nan 8.370 nan 0.000 0.519 241 L N 1.091 122.336 121.223 0.038 0.000 2.084 241 L HA -0.081 4.258 4.340 -0.001 0.000 0.202 241 L C 2.320 179.205 176.870 0.025 0.000 1.074 241 L CA 1.174 56.033 54.840 0.031 0.000 0.757 241 L CB -0.796 41.280 42.059 0.029 0.000 0.918 241 L HN -0.041 nan 8.230 nan 0.000 0.444 242 V N -1.213 118.716 119.914 0.024 0.000 2.720 242 V HA 0.103 4.222 4.120 -0.001 0.000 0.256 242 V C 1.242 177.347 176.094 0.019 0.000 1.082 242 V CA 0.610 62.922 62.300 0.020 0.000 1.101 242 V CB -2.113 29.722 31.823 0.021 0.000 0.693 242 V HN 0.436 nan 8.190 nan 0.000 0.479 243 A N 0.385 123.220 122.820 0.024 0.000 2.293 243 A HA 0.502 4.822 4.320 -0.001 0.000 0.302 243 A C 0.523 178.119 177.584 0.019 0.000 1.119 243 A CA 0.138 52.189 52.037 0.023 0.000 0.823 243 A CB 0.794 19.812 19.000 0.031 0.000 1.097 243 A HN 0.342 nan 8.150 nan 0.000 0.491 244 D N 0.797 121.204 120.400 0.013 0.000 2.346 244 D HA 0.031 4.670 4.640 -0.001 0.000 0.248 244 D C 0.348 176.653 176.300 0.008 0.000 1.173 244 D CA 0.456 54.459 54.000 0.005 0.000 0.878 244 D CB -0.393 40.404 40.800 -0.004 0.000 0.919 244 D HN 0.480 nan 8.370 nan 0.000 0.513 245 K N -0.503 119.911 120.400 0.024 0.000 2.455 245 K HA 0.026 4.345 4.320 -0.001 0.000 0.269 245 K C 0.036 176.652 176.600 0.026 0.000 0.972 245 K CA 0.541 56.851 56.287 0.037 0.000 0.938 245 K CB 0.419 32.955 32.500 0.059 0.000 0.931 245 K HN 0.025 nan 8.250 nan 0.000 0.507 246 T N 2.239 116.812 114.554 0.031 0.000 2.762 246 T HA 0.221 4.570 4.350 -0.001 0.000 0.303 246 T C 0.101 174.798 174.700 -0.006 0.000 0.977 246 T CA -0.614 61.478 62.100 -0.013 0.000 0.961 246 T CB 0.658 69.519 68.868 -0.012 0.000 0.944 246 T HN 0.711 nan 8.240 nan 0.000 0.481 247 T N -0.011 114.540 114.554 -0.006 0.000 2.804 247 T HA 0.500 4.850 4.350 -0.001 0.000 0.290 247 T C 0.268 174.952 174.700 -0.026 0.000 1.099 247 T CA -0.757 61.409 62.100 0.110 0.000 1.011 247 T CB 0.949 69.917 68.868 0.166 0.000 1.291 247 T HN 0.256 nan 8.240 nan 0.000 0.523 248 Y N 0.362 120.789 120.300 0.212 0.000 2.301 248 Y HA 0.252 4.801 4.550 -0.002 0.000 0.295 248 Y C -0.969 174.987 175.900 0.093 0.000 1.119 248 Y CA 0.422 58.612 58.100 0.151 0.000 1.162 248 Y CB -1.215 37.373 38.460 0.212 0.000 1.046 248 Y HN 0.485 nan 8.280 nan 0.000 0.538 249 P HA -0.169 nan 4.420 nan 0.000 0.229 249 P C 1.044 178.393 177.300 0.081 0.000 1.150 249 P CA 1.591 64.770 63.100 0.133 0.000 0.765 249 P CB -0.008 31.757 31.700 0.109 0.000 0.783 250 K N 0.069 120.505 120.400 0.061 0.000 2.054 250 K HA 0.009 4.329 4.320 -0.001 0.000 0.207 250 K C 1.818 178.420 176.600 0.003 0.000 1.031 250 K CA 0.762 57.062 56.287 0.021 0.000 0.952 250 K CB -0.787 31.712 32.500 -0.000 0.000 0.775 250 K HN -0.017 nan 8.250 nan 0.000 0.447 251 L N 1.348 122.555 121.223 -0.027 0.000 2.191 251 L HA -0.077 4.262 4.340 -0.001 0.000 0.212 251 L C 2.162 179.031 176.870 -0.002 0.000 1.103 251 L CA 1.255 56.072 54.840 -0.039 0.000 0.769 251 L CB -0.235 41.763 42.059 -0.102 0.000 0.908 251 L HN 0.518 nan 8.230 nan 0.000 0.438 252 I N -5.034 115.560 120.570 0.041 0.000 4.557 252 I HA 0.514 4.684 4.170 -0.001 0.000 0.333 252 I C 0.689 176.842 176.117 0.060 0.000 1.332 252 I CA -0.083 61.247 61.300 0.051 0.000 1.240 252 I CB 0.601 38.641 38.000 0.068 0.000 1.312 252 I HN 0.050 nan 8.210 nan 0.000 0.457 253 G N 1.513 110.355 108.800 0.069 0.000 2.730 253 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.686 253 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.686 253 G C 0.122 175.069 174.900 0.080 0.000 1.343 253 G CA -0.418 44.720 45.100 0.063 0.000 0.826 253 G HN 0.023 nan 8.290 nan 0.000 0.582 254 V N 1.090 121.044 119.914 0.066 0.000 2.220 254 V HA -0.240 3.879 4.120 -0.001 0.000 0.250 254 V C 2.834 178.967 176.094 0.065 0.000 1.056 254 V CA 2.958 65.297 62.300 0.065 0.000 1.016 254 V CB -0.645 31.206 31.823 0.047 0.000 0.639 254 V HN 0.820 nan 8.190 nan 0.000 0.446 255 E N 0.085 120.317 120.200 0.053 0.000 2.065 255 E HA -0.231 4.118 4.350 -0.001 0.000 0.201 255 E C 2.173 178.810 176.600 0.063 0.000 1.016 255 E CA 1.266 57.697 56.400 0.050 0.000 0.818 255 E CB -0.470 29.254 29.700 0.040 0.000 0.749 255 E HN 0.464 nan 8.360 nan 0.000 0.453 256 K N 0.536 120.976 120.400 0.067 0.000 2.362 256 K HA 0.052 4.371 4.320 -0.001 0.000 0.200 256 K C 2.176 178.846 176.600 0.116 0.000 1.046 256 K CA 0.381 56.714 56.287 0.075 0.000 0.952 256 K CB -0.234 32.300 32.500 0.057 0.000 0.753 256 K HN -0.030 nan 8.250 nan 0.000 0.466 257 S N 0.879 116.656 115.700 0.129 0.000 2.377 257 S HA -0.017 4.453 4.470 -0.001 0.000 0.223 257 S C 1.685 176.352 174.600 0.111 0.000 1.030 257 S CA 0.753 59.051 58.200 0.163 0.000 0.970 257 S CB 0.163 63.459 63.200 0.160 0.000 0.830 257 S HN 0.255 nan 8.310 nan 0.000 0.473 258 K N 1.505 121.948 120.400 0.073 0.000 2.009 258 K HA -0.105 4.214 4.320 -0.001 0.000 0.210 258 K C 2.065 178.694 176.600 0.048 0.000 1.049 258 K CA 0.984 57.296 56.287 0.042 0.000 0.929 258 K CB -0.592 31.936 32.500 0.046 0.000 0.714 258 K HN 0.269 nan 8.250 nan 0.000 0.440 259 E N 1.000 121.246 120.200 0.076 0.000 2.097 259 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 259 E C 1.900 178.569 176.600 0.115 0.000 1.000 259 E CA 1.040 57.490 56.400 0.083 0.000 0.804 259 E CB -0.216 29.535 29.700 0.085 0.000 0.740 259 E HN 0.180 nan 8.360 nan 0.000 0.454 260 F N 1.242 121.162 119.950 -0.049 0.000 2.134 260 F HA -0.116 4.410 4.527 -0.001 0.000 0.299 260 F C 2.256 177.983 175.800 -0.121 0.000 1.097 260 F CA 1.519 59.464 58.000 -0.090 0.000 1.264 260 F CB -0.949 37.964 39.000 -0.144 0.000 1.001 260 F HN 0.062 nan 8.300 nan 0.000 0.479 261 A N 0.052 122.731 122.820 -0.235 0.000 1.902 261 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 261 A C 2.127 179.553 177.584 -0.264 0.000 1.181 261 A CA 1.927 53.751 52.037 -0.354 0.000 0.623 261 A CB -1.061 17.790 19.000 -0.249 0.000 0.818 261 A HN 0.459 nan 8.150 nan 0.000 0.443 262 D N -0.694 119.632 120.400 -0.123 0.000 2.104 262 D HA -0.209 4.431 4.640 -0.001 0.000 0.194 262 D C 2.139 178.395 176.300 -0.073 0.000 0.994 262 D CA 1.761 55.727 54.000 -0.057 0.000 0.830 262 D CB -0.310 40.502 40.800 0.020 0.000 0.959 262 D HN 0.620 nan 8.370 nan 0.000 0.452 263 R N 0.959 121.420 120.500 -0.066 0.000 2.081 263 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 263 R C 2.584 178.815 176.300 -0.114 0.000 1.131 263 R CA 0.908 56.982 56.100 -0.044 0.000 0.960 263 R CB -0.444 29.880 30.300 0.040 0.000 0.856 263 R HN 0.144 nan 8.270 nan 0.000 0.436 264 L N 1.078 122.144 121.223 -0.262 0.000 2.012 264 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 264 L C 2.509 179.260 176.870 -0.200 0.000 1.073 264 L CA 1.611 56.272 54.840 -0.298 0.000 0.748 264 L CB -0.798 40.954 42.059 -0.513 0.000 0.891 264 L HN 0.362 nan 8.230 nan 0.000 0.431 265 N N 0.461 119.040 118.700 -0.201 0.000 2.043 265 N HA -0.218 4.521 4.740 -0.001 0.000 0.193 265 N C 1.940 177.416 175.510 -0.057 0.000 1.037 265 N CA 1.575 54.539 53.050 -0.144 0.000 0.851 265 N CB -0.107 38.280 38.487 -0.166 0.000 1.027 265 N HN 0.100 nan 8.380 nan 0.000 0.422 266 R N 0.113 120.588 120.500 -0.041 0.000 2.097 266 R HA -0.188 4.152 4.340 -0.001 0.000 0.236 266 R C 1.865 178.171 176.300 0.010 0.000 1.135 266 R CA 1.855 57.954 56.100 -0.001 0.000 0.934 266 R CB -0.425 29.877 30.300 0.004 0.000 0.846 266 R HN 0.259 nan 8.270 nan 0.000 0.431 267 E N 0.301 120.495 120.200 -0.009 0.000 2.160 267 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 267 E C 1.541 178.164 176.600 0.039 0.000 0.991 267 E CA 1.650 58.055 56.400 0.009 0.000 0.810 267 E CB -0.154 29.540 29.700 -0.010 0.000 0.742 267 E HN 0.405 nan 8.360 nan 0.000 0.466 268 A N 0.438 123.275 122.820 0.027 0.000 1.855 268 A HA -0.181 4.139 4.320 -0.001 0.000 0.215 268 A C 2.116 179.881 177.584 0.302 0.000 1.191 268 A CA 1.550 53.659 52.037 0.120 0.000 0.613 268 A CB -0.588 18.376 19.000 -0.060 0.000 0.829 268 A HN 0.348 nan 8.150 nan 0.000 0.442 269 Q N -0.620 119.296 119.800 0.193 0.000 2.364 269 Q HA -0.192 4.147 4.340 -0.001 0.000 0.209 269 Q C 1.740 177.800 176.000 0.101 0.000 0.977 269 Q CA 1.351 57.242 55.803 0.148 0.000 0.885 269 Q CB -0.121 28.669 28.738 0.088 0.000 0.941 269 Q HN 0.777 nan 8.270 nan 0.000 0.464 270 E N 0.139 120.395 120.200 0.094 0.000 2.152 270 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 270 E C 1.950 178.598 176.600 0.080 0.000 0.983 270 E CA 0.468 56.909 56.400 0.067 0.000 0.818 270 E CB 0.309 30.039 29.700 0.050 0.000 0.758 270 E HN 0.258 nan 8.360 nan 0.000 0.467 271 Q N 0.028 119.902 119.800 0.123 0.000 2.224 271 Q HA -0.084 4.255 4.340 -0.001 0.000 0.203 271 Q C 2.094 178.176 176.000 0.138 0.000 0.970 271 Q CA 0.751 56.632 55.803 0.130 0.000 0.865 271 Q CB 0.009 28.872 28.738 0.208 0.000 0.922 271 Q HN 0.392 nan 8.270 nan 0.000 0.445 272 L N 0.137 121.432 121.223 0.121 0.000 2.465 272 L HA -0.060 4.279 4.340 -0.001 0.000 0.224 272 L C 1.884 178.837 176.870 0.138 0.000 1.145 272 L CA 0.209 55.123 54.840 0.122 0.000 0.834 272 L CB -0.336 41.698 42.059 -0.041 0.000 0.944 272 L HN 0.159 nan 8.230 nan 0.000 0.451 273 L N -0.751 120.512 121.223 0.067 0.000 2.642 273 L HA -0.203 4.136 4.340 -0.001 0.000 0.236 273 L C 2.321 179.169 176.870 -0.036 0.000 1.169 273 L CA 0.414 55.262 54.840 0.013 0.000 0.851 273 L CB -0.625 41.434 42.059 0.000 0.000 0.968 273 L HN 0.306 nan 8.230 nan 0.000 0.453 274 H N -0.148 118.815 119.070 -0.178 0.000 2.428 274 H HA 0.005 4.560 4.556 -0.001 0.000 0.296 274 H C 0.355 175.349 175.328 -0.555 0.000 1.062 274 H CA 0.741 56.531 56.048 -0.431 0.000 1.350 274 H CB 0.167 29.527 29.762 -0.670 0.000 1.403 274 H HN 0.096 nan 8.280 nan 0.000 0.533 275 F N -0.486 119.425 119.950 -0.066 0.000 2.450 275 F HA 0.211 4.737 4.527 -0.002 0.000 0.328 275 F C 0.772 176.541 175.800 -0.052 0.000 1.068 275 F CA -1.063 56.887 58.000 -0.084 0.000 1.007 275 F CB 0.375 39.350 39.000 -0.042 0.000 1.251 275 F HN 0.082 nan 8.300 nan 0.000 0.492 276 H N 4.516 123.652 119.070 0.110 0.000 2.964 276 H HA 0.037 4.592 4.556 -0.001 0.000 0.328 276 H C -1.623 173.737 175.328 0.054 0.000 1.030 276 H CA -1.379 54.699 56.048 0.050 0.000 1.445 276 H CB 1.403 31.193 29.762 0.046 0.000 1.449 276 H HN 0.267 nan 8.280 nan 0.000 0.581 277 P HA -0.205 nan 4.420 nan 0.000 0.218 277 P C 1.479 178.864 177.300 0.142 0.000 1.148 277 P CA 1.365 64.479 63.100 0.023 0.000 0.822 277 P CB 0.041 31.694 31.700 -0.078 0.000 0.784 278 H N 1.102 120.367 119.070 0.326 0.000 2.353 278 H HA -0.022 4.533 4.556 -0.001 0.000 0.300 278 H C 2.015 177.325 175.328 -0.029 0.000 1.090 278 H CA 1.444 57.563 56.048 0.117 0.000 1.327 278 H CB 0.162 29.973 29.762 0.082 0.000 1.383 278 H HN 0.054 nan 8.280 nan 0.000 0.508 279 R N 0.033 120.580 120.500 0.078 0.000 2.115 279 R HA 0.021 4.360 4.340 -0.001 0.000 0.226 279 R C 2.398 178.572 176.300 -0.210 0.000 1.100 279 R CA 0.806 56.858 56.100 -0.080 0.000 0.980 279 R CB -0.037 30.267 30.300 0.007 0.000 0.875 279 R HN 0.230 nan 8.270 nan 0.000 0.445 280 A N 1.191 123.917 122.820 -0.157 0.000 2.167 280 A HA 0.136 4.456 4.320 -0.001 0.000 0.214 280 A C 2.267 179.645 177.584 -0.343 0.000 1.151 280 A CA 0.896 52.789 52.037 -0.239 0.000 0.735 280 A CB -0.275 18.657 19.000 -0.114 0.000 0.802 280 A HN 0.329 nan 8.150 nan 0.000 0.467 281 A N 1.168 123.727 122.820 -0.437 0.000 1.915 281 A HA -0.163 4.156 4.320 -0.001 0.000 0.220 281 A C 0.241 177.309 177.584 -0.860 0.000 1.198 281 A CA 2.254 53.887 52.037 -0.672 0.000 0.647 281 A CB -1.712 16.690 19.000 -0.996 0.000 0.825 281 A HN 0.452 nan 8.150 nan 0.000 0.456 282 P HA -0.112 nan 4.420 nan 0.000 0.215 282 P C 1.496 178.567 177.300 -0.381 0.000 1.157 282 P CA 0.900 63.508 63.100 -0.820 0.000 0.863 282 P CB -0.145 31.081 31.700 -0.791 0.000 0.787 283 L N -1.477 119.560 121.223 -0.311 0.000 2.141 283 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 283 L C 2.357 179.178 176.870 -0.082 0.000 1.094 283 L CA 1.131 55.866 54.840 -0.175 0.000 0.763 283 L CB -0.691 41.141 42.059 -0.378 0.000 0.908 283 L HN -0.034 nan 8.230 nan 0.000 0.437 284 I N -0.187 120.288 120.570 -0.158 0.000 2.252 284 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 284 I C 2.781 178.895 176.117 -0.005 0.000 1.102 284 I CA 1.122 62.386 61.300 -0.058 0.000 1.385 284 I CB -0.356 37.586 38.000 -0.096 0.000 1.064 284 I HN 0.208 nan 8.210 nan 0.000 0.414 285 A N 1.000 123.798 122.820 -0.037 0.000 1.855 285 A HA -0.149 4.171 4.320 -0.001 0.000 0.215 285 A C 2.261 179.912 177.584 0.110 0.000 1.191 285 A CA 1.255 53.321 52.037 0.048 0.000 0.613 285 A CB -0.902 18.211 19.000 0.187 0.000 0.829 285 A HN 0.353 nan 8.150 nan 0.000 0.442 286 L N -0.603 120.703 121.223 0.137 0.000 2.129 286 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 286 L C 3.044 180.041 176.870 0.211 0.000 1.087 286 L CA 1.048 56.031 54.840 0.239 0.000 0.757 286 L CB -0.514 41.683 42.059 0.230 0.000 0.896 286 L HN 0.470 nan 8.230 nan 0.000 0.434 287 A N 0.113 123.029 122.820 0.159 0.000 1.873 287 A HA -0.190 4.129 4.320 -0.001 0.000 0.215 287 A C 2.082 179.650 177.584 -0.027 0.000 1.186 287 A CA 1.791 53.881 52.037 0.089 0.000 0.616 287 A CB -0.484 18.623 19.000 0.179 0.000 0.823 287 A HN 0.418 nan 8.150 nan 0.000 0.442 288 N N -1.365 117.339 118.700 0.008 0.000 2.142 288 N HA -0.156 4.584 4.740 -0.001 0.000 0.186 288 N C 1.596 177.090 175.510 -0.027 0.000 1.023 288 N CA 1.591 54.621 53.050 -0.032 0.000 0.852 288 N CB -0.662 37.881 38.487 0.093 0.000 0.998 288 N HN 0.733 nan 8.380 nan 0.000 0.424 289 Y N 1.621 121.882 120.300 -0.065 0.000 2.128 289 Y HA -0.155 4.395 4.550 -0.001 0.000 0.284 289 Y C 2.228 178.076 175.900 -0.087 0.000 1.154 289 Y CA 1.313 59.395 58.100 -0.030 0.000 1.149 289 Y CB -0.217 38.266 38.460 0.038 0.000 0.976 289 Y HN -0.054 nan 8.280 nan 0.000 0.505 290 I N 0.362 120.803 120.570 -0.216 0.000 2.335 290 I HA -0.353 3.816 4.170 -0.001 0.000 0.251 290 I C 2.617 178.454 176.117 -0.466 0.000 1.129 290 I CA 1.178 62.266 61.300 -0.355 0.000 1.402 290 I CB -0.557 37.370 38.000 -0.123 0.000 1.069 290 I HN 0.402 nan 8.210 nan 0.000 0.424 291 A N -0.071 122.442 122.820 -0.513 0.000 1.898 291 A HA -0.122 4.197 4.320 -0.001 0.000 0.214 291 A C 1.711 178.841 177.584 -0.757 0.000 1.183 291 A CA 1.198 52.779 52.037 -0.761 0.000 0.622 291 A CB -0.589 17.713 19.000 -1.163 0.000 0.824 291 A HN 0.510 nan 8.150 nan 0.000 0.444 292 Y N 0.727 120.940 120.300 -0.145 0.000 2.555 292 Y HA 0.179 4.728 4.550 -0.001 0.000 0.259 292 Y C 1.042 176.882 175.900 -0.100 0.000 1.179 292 Y CA -0.769 57.268 58.100 -0.105 0.000 1.230 292 Y CB 0.094 38.517 38.460 -0.060 0.000 1.146 292 Y HN 0.294 nan 8.280 nan 0.000 0.526 293 R N 0.440 120.857 120.500 -0.139 0.000 2.827 293 R HA 0.012 4.351 4.340 -0.001 0.000 0.269 293 R C -0.363 175.890 176.300 -0.079 0.000 1.048 293 R CA 0.151 56.159 56.100 -0.153 0.000 1.173 293 R CB 0.626 30.601 30.300 -0.542 0.000 1.070 293 R HN 0.152 nan 8.270 nan 0.000 0.498 294 D N -0.528 119.864 120.400 -0.014 0.000 2.367 294 D HA 0.045 4.684 4.640 -0.001 0.000 0.207 294 D C -0.060 176.225 176.300 -0.026 0.000 1.034 294 D CA 0.459 54.456 54.000 -0.005 0.000 0.861 294 D CB 0.310 41.132 40.800 0.036 0.000 0.943 294 D HN 0.653 nan 8.370 nan 0.000 0.515 295 N N 0.000 118.672 118.700 -0.046 0.000 1.763 295 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 295 N CA 0.000 53.027 53.050 -0.039 0.000 0.885 295 N CB 0.000 38.495 38.487 0.013 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667