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 1wpw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFTVALIQGD GIGPEIVSKS KRILAKINEL YSLPIEYIEV EAGDRALARY DATA SEQUENCE GEALPKDSLK IIDKADIILK GPVGESAADV VVKLRQIYDM YANIRPAKSI DATA SEQUENCE PGIDTKYGNV DILIVRENTE DLYKGFEHIV SDGVAVGMKI ITRFASERIA DATA SEQUENCE KVGLNFALRR RKKVTcVHKA NVMRITDGLF AEAcRSVLKG KVEYSEMYVD DATA SEQUENCE AAAANLVRNP QMFDVIVTEN VYGDILSDEA SQIAGSLGIA PSANIGDKKA DATA SEQUENCE LFEPVHGAAF DIAGKNIGNP TAFLLSVSMM YERMYELSND DRYIKASRAL DATA SEQUENCE ENAIYLVYKE RKALTPDVGG NATTDDLINE IYNKLG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.691 174.900 -0.348 0.000 0.946 1 G CA 0.000 44.984 45.100 -0.194 0.000 0.502 2 F N 0.896 120.850 119.950 0.006 0.000 2.492 2 F HA 0.717 5.248 4.527 0.007 0.000 0.327 2 F C 0.694 176.451 175.800 -0.072 0.000 1.079 2 F CA -0.587 57.389 58.000 -0.040 0.000 0.967 2 F CB 2.871 41.835 39.000 -0.060 0.000 1.169 2 F HN 0.258 nan 8.300 nan 0.000 0.472 3 T N 2.895 117.536 114.554 0.145 0.000 2.809 3 T HA 0.497 4.851 4.350 0.007 0.000 0.296 3 T C -0.729 173.982 174.700 0.018 0.000 1.015 3 T CA -0.512 61.610 62.100 0.037 0.000 0.954 3 T CB 0.801 69.686 68.868 0.028 0.000 0.950 3 T HN 0.225 nan 8.240 nan 0.000 0.450 4 V N 3.007 122.892 119.914 -0.048 0.000 2.370 4 V HA 0.661 4.786 4.120 0.007 0.000 0.283 4 V C 0.460 176.602 176.094 0.080 0.000 1.023 4 V CA -1.093 61.206 62.300 -0.003 0.000 0.857 4 V CB 1.269 33.065 31.823 -0.046 0.000 0.985 4 V HN 1.010 nan 8.190 nan 0.000 0.443 5 A N 5.727 128.595 122.820 0.080 0.000 2.310 5 A HA 0.625 4.950 4.320 0.007 0.000 0.300 5 A C -0.624 177.043 177.584 0.138 0.000 1.269 5 A CA -0.231 51.861 52.037 0.092 0.000 0.909 5 A CB 0.080 19.107 19.000 0.044 0.000 1.144 5 A HN 0.743 nan 8.150 nan 0.000 0.540 6 L N 4.350 125.675 121.223 0.171 0.000 2.265 6 L HA 0.545 4.890 4.340 0.007 0.000 0.288 6 L C -0.498 176.444 176.870 0.120 0.000 1.058 6 L CA 0.040 54.989 54.840 0.183 0.000 0.809 6 L CB 0.567 42.747 42.059 0.201 0.000 1.179 6 L HN 0.594 nan 8.230 nan 0.000 0.429 7 I N 5.258 125.895 120.570 0.113 0.000 2.389 7 I HA 0.242 4.416 4.170 0.007 0.000 0.288 7 I C 0.753 176.891 176.117 0.035 0.000 0.999 7 I CA -0.425 60.919 61.300 0.072 0.000 1.129 7 I CB 1.875 39.918 38.000 0.071 0.000 1.288 7 I HN 0.709 nan 8.210 nan 0.000 0.444 8 Q N 4.107 123.913 119.800 0.010 0.000 2.062 8 Q HA 0.116 4.461 4.340 0.007 0.000 0.196 8 Q C 1.294 177.274 176.000 -0.033 0.000 0.967 8 Q CA 0.939 56.719 55.803 -0.039 0.000 0.832 8 Q CB 0.121 28.842 28.738 -0.029 0.000 0.899 8 Q HN 0.997 nan 8.270 nan 0.000 0.442 9 G N 1.055 109.860 108.800 0.008 0.000 2.512 9 G HA2 -0.205 3.760 3.960 0.007 0.000 0.240 9 G HA3 -0.205 3.760 3.960 0.007 0.000 0.240 9 G C -0.862 174.056 174.900 0.029 0.000 1.246 9 G CA -0.035 45.076 45.100 0.019 0.000 0.919 9 G HN 0.287 nan 8.290 nan 0.000 0.577 10 D N 0.204 120.618 120.400 0.024 0.000 2.654 10 D HA 0.565 5.209 4.640 0.007 0.000 0.255 10 D C 1.392 177.668 176.300 -0.040 0.000 1.101 10 D CA 0.725 54.767 54.000 0.070 0.000 1.116 10 D CB 0.780 41.700 40.800 0.199 0.000 1.348 10 D HN 1.755 nan 8.370 nan 0.000 0.609 11 G N 1.065 109.875 108.800 0.016 0.000 2.692 11 G HA2 -0.351 3.614 3.960 0.007 0.000 0.339 11 G HA3 -0.351 3.614 3.960 0.007 0.000 0.339 11 G C 1.020 175.877 174.900 -0.072 0.000 1.226 11 G CA 1.154 46.170 45.100 -0.141 0.000 0.979 11 G HN 0.707 nan 8.290 nan 0.000 0.549 12 I N 0.219 120.713 120.570 -0.127 0.000 3.793 12 I HA 0.487 4.662 4.170 0.007 0.000 0.315 12 I C 2.160 178.229 176.117 -0.081 0.000 1.275 12 I CA 1.083 62.331 61.300 -0.087 0.000 1.214 12 I CB -0.369 37.567 38.000 -0.107 0.000 1.018 12 I HN 0.532 nan 8.210 nan 0.000 0.439 13 G N 2.849 111.600 108.800 -0.081 0.000 2.480 13 G HA2 -0.118 3.846 3.960 0.007 0.000 0.216 13 G HA3 -0.118 3.846 3.960 0.007 0.000 0.216 13 G C -0.455 174.369 174.900 -0.127 0.000 1.200 13 G CA 1.064 46.102 45.100 -0.103 0.000 0.782 13 G HN 0.362 nan 8.290 nan 0.000 0.554 14 P HA -0.086 nan 4.420 nan 0.000 0.215 14 P C 1.644 178.896 177.300 -0.080 0.000 1.157 14 P CA 1.597 64.658 63.100 -0.065 0.000 0.874 14 P CB -0.065 31.621 31.700 -0.025 0.000 0.790 15 E N -0.869 119.289 120.200 -0.071 0.000 2.051 15 E HA -0.147 4.207 4.350 0.007 0.000 0.192 15 E C 1.976 178.519 176.600 -0.094 0.000 0.991 15 E CA 0.960 57.319 56.400 -0.068 0.000 0.799 15 E CB -0.572 29.097 29.700 -0.052 0.000 0.748 15 E HN 0.168 nan 8.360 nan 0.000 0.449 16 I N 1.013 121.506 120.570 -0.129 0.000 2.163 16 I HA -0.193 3.981 4.170 0.007 0.000 0.240 16 I C 2.489 178.437 176.117 -0.282 0.000 1.081 16 I CA 1.022 62.222 61.300 -0.167 0.000 1.353 16 I CB -1.081 36.812 38.000 -0.177 0.000 1.054 16 I HN 0.007 nan 8.210 nan 0.000 0.407 17 V N 1.435 121.099 119.914 -0.417 0.000 2.244 17 V HA -0.237 3.888 4.120 0.007 0.000 0.244 17 V C 2.779 178.752 176.094 -0.202 0.000 1.042 17 V CA 2.099 64.107 62.300 -0.487 0.000 1.006 17 V CB -1.032 30.517 31.823 -0.456 0.000 0.641 17 V HN 0.559 nan 8.190 nan 0.000 0.446 18 S N 0.485 116.102 115.700 -0.138 0.000 2.383 18 S HA -0.276 4.198 4.470 0.007 0.000 0.229 18 S C 1.862 176.425 174.600 -0.062 0.000 1.030 18 S CA 1.739 59.892 58.200 -0.077 0.000 1.002 18 S CB -0.525 62.641 63.200 -0.057 0.000 0.829 18 S HN 0.651 nan 8.310 nan 0.000 0.467 19 K N 0.875 121.235 120.400 -0.066 0.000 2.432 19 K HA 0.226 4.551 4.320 0.007 0.000 0.196 19 K C 1.749 178.333 176.600 -0.027 0.000 1.038 19 K CA 0.783 57.041 56.287 -0.048 0.000 0.986 19 K CB -0.053 32.420 32.500 -0.045 0.000 0.782 19 K HN 0.337 nan 8.250 nan 0.000 0.485 20 S N 0.984 116.676 115.700 -0.013 0.000 2.528 20 S HA 0.045 4.520 4.470 0.007 0.000 0.219 20 S C 1.189 175.817 174.600 0.047 0.000 0.985 20 S CA 0.374 58.608 58.200 0.058 0.000 0.914 20 S CB 0.158 63.453 63.200 0.158 0.000 0.776 20 S HN 0.247 nan 8.310 nan 0.000 0.526 21 K N 1.536 121.932 120.400 -0.006 0.000 2.280 21 K HA -0.040 4.284 4.320 0.007 0.000 0.202 21 K C 1.996 178.604 176.600 0.014 0.000 1.047 21 K CA 0.786 57.053 56.287 -0.032 0.000 0.942 21 K CB -0.099 32.376 32.500 -0.042 0.000 0.739 21 K HN 0.309 nan 8.250 nan 0.000 0.457 22 R N 0.560 121.073 120.500 0.023 0.000 2.096 22 R HA -0.064 4.281 4.340 0.007 0.000 0.235 22 R C 2.203 178.636 176.300 0.221 0.000 1.127 22 R CA 1.230 57.361 56.100 0.051 0.000 0.968 22 R CB -0.309 29.915 30.300 -0.127 0.000 0.861 22 R HN 0.188 nan 8.270 nan 0.000 0.440 23 I N 0.174 120.866 120.570 0.203 0.000 2.480 23 I HA -0.177 3.998 4.170 0.007 0.000 0.251 23 I C 1.639 177.865 176.117 0.182 0.000 1.124 23 I CA 0.566 62.010 61.300 0.241 0.000 1.444 23 I CB -0.035 38.086 38.000 0.201 0.000 1.098 23 I HN 0.037 nan 8.210 nan 0.000 0.428 24 L N 0.713 122.006 121.223 0.116 0.000 2.265 24 L HA -0.155 4.189 4.340 0.007 0.000 0.215 24 L C 2.438 179.401 176.870 0.155 0.000 1.117 24 L CA 1.829 56.722 54.840 0.088 0.000 0.782 24 L CB -0.894 41.056 42.059 -0.182 0.000 0.914 24 L HN 0.213 nan 8.230 nan 0.000 0.441 25 A N -1.456 121.449 122.820 0.142 0.000 1.956 25 A HA -0.068 4.256 4.320 0.007 0.000 0.212 25 A C 2.258 179.935 177.584 0.154 0.000 1.188 25 A CA 0.743 52.874 52.037 0.156 0.000 0.675 25 A CB -0.222 18.857 19.000 0.131 0.000 0.845 25 A HN 0.208 nan 8.150 nan 0.000 0.455 26 K N 0.397 120.901 120.400 0.173 0.000 2.280 26 K HA 0.046 4.371 4.320 0.007 0.000 0.202 26 K C 1.344 177.992 176.600 0.080 0.000 1.047 26 K CA 1.323 57.673 56.287 0.104 0.000 0.942 26 K CB -0.397 32.127 32.500 0.041 0.000 0.739 26 K HN 0.556 nan 8.250 nan 0.000 0.457 27 I N -0.443 120.210 120.570 0.139 0.000 2.585 27 I HA -0.106 4.069 4.170 0.007 0.000 0.254 27 I C 1.604 177.803 176.117 0.137 0.000 1.129 27 I CA 0.568 61.968 61.300 0.166 0.000 1.455 27 I CB -0.259 37.846 38.000 0.175 0.000 1.111 27 I HN 0.210 nan 8.210 nan 0.000 0.433 28 N N 0.687 119.473 118.700 0.144 0.000 2.289 28 N HA -0.227 4.517 4.740 0.007 0.000 0.184 28 N C 1.798 177.347 175.510 0.066 0.000 1.016 28 N CA 1.019 54.139 53.050 0.117 0.000 0.872 28 N CB 0.121 38.712 38.487 0.174 0.000 0.973 28 N HN 0.447 nan 8.380 nan 0.000 0.433 29 E N 0.912 121.145 120.200 0.056 0.000 2.024 29 E HA -0.104 4.251 4.350 0.007 0.000 0.190 29 E C 2.015 178.586 176.600 -0.048 0.000 0.974 29 E CA 0.324 56.730 56.400 0.011 0.000 0.810 29 E CB 0.013 29.723 29.700 0.017 0.000 0.775 29 E HN 0.076 nan 8.360 nan 0.000 0.453 30 L N 0.248 121.423 121.223 -0.080 0.000 2.079 30 L HA -0.168 4.176 4.340 0.007 0.000 0.210 30 L C 1.282 177.888 176.870 -0.440 0.000 1.081 30 L CA 1.738 56.422 54.840 -0.259 0.000 0.752 30 L CB -0.256 41.627 42.059 -0.292 0.000 0.896 30 L HN 0.280 nan 8.230 nan 0.000 0.433 31 Y N -1.623 118.618 120.300 -0.098 0.000 2.531 31 Y HA 0.293 4.847 4.550 0.007 0.000 0.249 31 Y C 1.206 177.018 175.900 -0.146 0.000 1.168 31 Y CA -0.024 57.996 58.100 -0.135 0.000 1.226 31 Y CB 0.023 38.371 38.460 -0.187 0.000 1.177 31 Y HN -0.002 nan 8.280 nan 0.000 0.527 32 S N 1.089 116.780 115.700 -0.016 0.000 3.628 32 S HA -0.168 4.307 4.470 0.007 0.000 0.373 32 S C -0.465 174.102 174.600 -0.056 0.000 0.968 32 S CA 0.002 58.182 58.200 -0.033 0.000 1.215 32 S CB -1.560 61.612 63.200 -0.048 0.000 0.912 32 S HN 0.173 nan 8.310 nan 0.000 0.495 33 L N 2.627 123.826 121.223 -0.040 0.000 2.305 33 L HA 0.401 4.745 4.340 0.007 0.000 0.281 33 L C -1.349 175.543 176.870 0.036 0.000 1.085 33 L CA -1.492 53.311 54.840 -0.062 0.000 0.813 33 L CB 0.181 42.215 42.059 -0.042 0.000 1.157 33 L HN 0.023 nan 8.230 nan 0.000 0.436 34 P HA 0.239 nan 4.420 nan 0.000 0.219 34 P C -0.647 176.722 177.300 0.116 0.000 1.832 34 P CA 0.066 63.212 63.100 0.077 0.000 1.014 34 P CB -0.220 31.513 31.700 0.054 0.000 1.939 35 I N 0.505 121.130 120.570 0.092 0.000 2.404 35 I HA 0.338 4.512 4.170 0.007 0.000 0.293 35 I C 0.429 176.466 176.117 -0.133 0.000 0.992 35 I CA -0.937 60.353 61.300 -0.016 0.000 1.149 35 I CB 1.998 39.948 38.000 -0.084 0.000 1.315 35 I HN -0.014 nan 8.210 nan 0.000 0.446 36 E N 5.241 125.344 120.200 -0.162 0.000 2.109 36 E HA 0.299 4.653 4.350 0.007 0.000 0.278 36 E C -1.666 174.815 176.600 -0.199 0.000 0.954 36 E CA -0.384 55.955 56.400 -0.101 0.000 0.779 36 E CB 0.627 30.314 29.700 -0.022 0.000 1.093 36 E HN 0.267 nan 8.360 nan 0.000 0.401 37 Y N 4.445 124.802 120.300 0.094 0.000 2.504 37 Y HA 0.338 4.892 4.550 0.007 0.000 0.339 37 Y C -0.275 175.669 175.900 0.072 0.000 0.974 37 Y CA -0.831 57.323 58.100 0.089 0.000 1.232 37 Y CB 0.585 39.103 38.460 0.097 0.000 1.108 37 Y HN 0.473 nan 8.280 nan 0.000 0.509 38 I N 5.044 125.719 120.570 0.175 0.000 2.330 38 I HA 0.265 4.440 4.170 0.007 0.000 0.286 38 I C -0.165 176.024 176.117 0.120 0.000 1.025 38 I CA -0.743 60.631 61.300 0.124 0.000 1.197 38 I CB 0.414 38.460 38.000 0.077 0.000 1.358 38 I HN 0.608 nan 8.210 nan 0.000 0.467 39 E N 7.368 127.636 120.200 0.113 0.000 2.331 39 E HA 0.553 4.908 4.350 0.007 0.000 0.272 39 E C -0.822 175.820 176.600 0.071 0.000 1.036 39 E CA -0.798 55.660 56.400 0.096 0.000 0.864 39 E CB 1.656 31.407 29.700 0.085 0.000 1.035 39 E HN 0.405 nan 8.360 nan 0.000 0.408 40 V N -0.727 119.226 119.914 0.065 0.000 3.102 40 V HA 0.530 4.654 4.120 0.007 0.000 0.312 40 V C -0.715 175.409 176.094 0.050 0.000 1.135 40 V CA -1.131 61.197 62.300 0.047 0.000 1.022 40 V CB 1.840 33.685 31.823 0.037 0.000 1.056 40 V HN 0.801 nan 8.190 nan 0.000 0.436 41 E N 1.138 121.364 120.200 0.043 0.000 2.191 41 E HA 0.793 5.148 4.350 0.007 0.000 0.278 41 E C -0.511 176.124 176.600 0.057 0.000 0.972 41 E CA -0.621 55.819 56.400 0.067 0.000 0.804 41 E CB 1.984 31.755 29.700 0.119 0.000 1.110 41 E HN 1.258 nan 8.360 nan 0.000 0.394 42 A N 1.797 124.660 122.820 0.071 0.000 2.565 42 A HA 0.734 5.058 4.320 0.007 0.000 0.298 42 A C -0.194 177.434 177.584 0.074 0.000 1.062 42 A CA 0.104 52.182 52.037 0.067 0.000 0.723 42 A CB 1.528 20.560 19.000 0.054 0.000 1.282 42 A HN 0.810 nan 8.150 nan 0.000 0.400 43 G N 0.963 109.811 108.800 0.080 0.000 2.236 43 G HA2 0.208 4.172 3.960 0.007 0.000 0.231 43 G HA3 0.208 4.172 3.960 0.007 0.000 0.231 43 G C -0.207 174.748 174.900 0.092 0.000 1.334 43 G CA 0.514 45.664 45.100 0.083 0.000 1.137 43 G HN 0.583 nan 8.290 nan 0.000 0.482 44 D N 0.069 120.532 120.400 0.105 0.000 2.213 44 D HA 0.082 4.727 4.640 0.007 0.000 0.205 44 D C 2.541 178.882 176.300 0.068 0.000 0.961 44 D CA 0.738 54.792 54.000 0.090 0.000 0.853 44 D CB 0.004 40.873 40.800 0.116 0.000 0.967 44 D HN 0.395 nan 8.370 nan 0.000 0.496 45 R N 0.484 121.031 120.500 0.078 0.000 2.153 45 R HA 0.158 4.503 4.340 0.007 0.000 0.218 45 R C 2.008 178.347 176.300 0.065 0.000 1.072 45 R CA 0.904 57.037 56.100 0.055 0.000 0.990 45 R CB 0.013 30.348 30.300 0.059 0.000 0.889 45 R HN 0.042 nan 8.270 nan 0.000 0.452 46 A N 0.957 123.854 122.820 0.128 0.000 2.016 46 A HA -0.005 4.319 4.320 0.007 0.000 0.217 46 A C 1.990 179.711 177.584 0.229 0.000 1.162 46 A CA 0.512 52.700 52.037 0.252 0.000 0.662 46 A CB -0.212 18.930 19.000 0.235 0.000 0.812 46 A HN 0.255 nan 8.150 nan 0.000 0.450 47 L N -1.118 120.179 121.223 0.123 0.000 2.291 47 L HA -0.031 4.314 4.340 0.007 0.000 0.214 47 L C 2.583 179.478 176.870 0.042 0.000 1.120 47 L CA 1.010 55.903 54.840 0.089 0.000 0.799 47 L CB -0.172 41.924 42.059 0.062 0.000 0.925 47 L HN 0.414 nan 8.230 nan 0.000 0.446 48 A N -0.338 122.487 122.820 0.007 0.000 1.943 48 A HA -0.065 4.260 4.320 0.007 0.000 0.213 48 A C 2.275 179.797 177.584 -0.104 0.000 1.181 48 A CA 0.528 52.542 52.037 -0.038 0.000 0.653 48 A CB -0.187 18.789 19.000 -0.039 0.000 0.833 48 A HN 0.318 nan 8.150 nan 0.000 0.451 49 R N -1.582 118.798 120.500 -0.200 0.000 2.055 49 R HA 0.060 4.404 4.340 0.007 0.000 0.226 49 R C 0.457 176.428 176.300 -0.548 0.000 1.135 49 R CA 1.093 56.910 56.100 -0.470 0.000 0.959 49 R CB -0.301 29.506 30.300 -0.820 0.000 0.854 49 R HN 0.594 nan 8.270 nan 0.000 0.431 50 Y N -1.761 118.547 120.300 0.013 0.000 2.771 50 Y HA 0.422 4.975 4.550 0.004 0.000 0.359 50 Y C 1.772 177.679 175.900 0.012 0.000 1.247 50 Y CA -0.592 57.516 58.100 0.013 0.000 1.324 50 Y CB 0.041 38.511 38.460 0.017 0.000 1.539 50 Y HN -0.059 nan 8.280 nan 0.000 0.698 51 G N -1.255 107.666 108.800 0.202 0.000 2.944 51 G HA2 0.227 4.191 3.960 0.007 0.000 0.223 51 G HA3 0.227 4.191 3.960 0.007 0.000 0.223 51 G C -0.263 174.691 174.900 0.089 0.000 1.071 51 G CA -0.092 45.071 45.100 0.104 0.000 0.806 51 G HN 0.426 nan 8.290 nan 0.000 0.538 52 E N -0.373 119.892 120.200 0.108 0.000 2.221 52 E HA 0.584 4.938 4.350 0.007 0.000 0.268 52 E C 0.843 177.494 176.600 0.086 0.000 0.933 52 E CA -0.411 56.033 56.400 0.072 0.000 0.809 52 E CB 2.139 31.866 29.700 0.045 0.000 1.190 52 E HN -0.004 nan 8.360 nan 0.000 0.406 53 A N 2.730 125.589 122.820 0.064 0.000 1.930 53 A HA -0.017 4.307 4.320 0.007 0.000 0.217 53 A C 0.943 178.561 177.584 0.056 0.000 1.175 53 A CA 0.950 53.026 52.037 0.066 0.000 0.627 53 A CB 0.007 19.038 19.000 0.052 0.000 0.815 53 A HN 0.512 nan 8.150 nan 0.000 0.443 54 L N 1.075 122.321 121.223 0.038 0.000 2.506 54 L HA 0.292 4.636 4.340 0.007 0.000 0.247 54 L C -2.619 174.248 176.870 -0.004 0.000 1.141 54 L CA -2.264 52.590 54.840 0.023 0.000 0.973 54 L CB 1.411 43.488 42.059 0.031 0.000 1.319 54 L HN 0.062 nan 8.230 nan 0.000 0.455 55 P HA -0.059 nan 4.420 nan 0.000 0.266 55 P C 0.404 177.652 177.300 -0.088 0.000 1.186 55 P CA 0.275 63.303 63.100 -0.119 0.000 0.767 55 P CB 0.694 32.209 31.700 -0.309 0.000 0.820 56 K N 1.444 121.798 120.400 -0.077 0.000 2.044 56 K HA -0.210 4.114 4.320 0.007 0.000 0.210 56 K C 1.297 177.869 176.600 -0.047 0.000 1.049 56 K CA 1.835 58.096 56.287 -0.044 0.000 0.927 56 K CB -0.395 32.085 32.500 -0.032 0.000 0.713 56 K HN 0.462 nan 8.250 nan 0.000 0.443 57 D N 0.376 120.725 120.400 -0.085 0.000 2.144 57 D HA -0.086 4.558 4.640 0.007 0.000 0.199 57 D C 2.008 178.279 176.300 -0.049 0.000 0.984 57 D CA 1.031 54.990 54.000 -0.069 0.000 0.834 57 D CB -0.151 40.589 40.800 -0.101 0.000 0.955 57 D HN 0.029 nan 8.370 nan 0.000 0.465 58 S N 0.182 115.841 115.700 -0.067 0.000 2.348 58 S HA -0.068 4.407 4.470 0.007 0.000 0.221 58 S C 2.148 176.755 174.600 0.011 0.000 1.033 58 S CA 0.389 58.572 58.200 -0.028 0.000 1.010 58 S CB -0.300 62.879 63.200 -0.035 0.000 0.891 58 S HN 0.237 nan 8.310 nan 0.000 0.442 59 L N 0.970 122.205 121.223 0.021 0.000 2.129 59 L HA -0.179 4.166 4.340 0.007 0.000 0.212 59 L C 2.420 179.333 176.870 0.072 0.000 1.087 59 L CA 1.224 56.102 54.840 0.064 0.000 0.757 59 L CB -0.239 41.853 42.059 0.055 0.000 0.896 59 L HN 0.195 nan 8.230 nan 0.000 0.434 60 K N 0.335 120.759 120.400 0.040 0.000 2.217 60 K HA -0.042 4.282 4.320 0.007 0.000 0.202 60 K C 1.677 178.299 176.600 0.037 0.000 1.051 60 K CA 1.114 57.425 56.287 0.041 0.000 0.952 60 K CB -0.046 32.468 32.500 0.023 0.000 0.736 60 K HN 0.285 nan 8.250 nan 0.000 0.453 61 I N -0.211 120.376 120.570 0.028 0.000 2.876 61 I HA -0.072 4.102 4.170 0.007 0.000 0.264 61 I C 1.614 177.742 176.117 0.018 0.000 1.204 61 I CA 0.531 61.845 61.300 0.024 0.000 1.485 61 I CB -0.009 38.004 38.000 0.022 0.000 1.103 61 I HN 0.039 nan 8.210 nan 0.000 0.446 62 I N 0.455 121.038 120.570 0.021 0.000 2.500 62 I HA -0.220 3.954 4.170 0.007 0.000 0.252 62 I C 2.241 178.313 176.117 -0.076 0.000 1.142 62 I CA 1.050 62.338 61.300 -0.020 0.000 1.451 62 I CB -0.299 37.703 38.000 0.004 0.000 1.093 62 I HN 0.236 nan 8.210 nan 0.000 0.430 63 D N 1.379 121.795 120.400 0.027 0.000 2.178 63 D HA -0.171 4.474 4.640 0.007 0.000 0.202 63 D C 1.639 177.951 176.300 0.021 0.000 0.974 63 D CA 1.178 55.224 54.000 0.076 0.000 0.841 63 D CB 0.278 41.180 40.800 0.170 0.000 0.953 63 D HN 0.128 nan 8.370 nan 0.000 0.478 64 K N 0.008 120.417 120.400 0.014 0.000 2.444 64 K HA 0.249 4.573 4.320 0.007 0.000 0.193 64 K C 0.035 176.634 176.600 -0.002 0.000 1.024 64 K CA -0.168 56.126 56.287 0.012 0.000 1.077 64 K CB 0.919 33.430 32.500 0.019 0.000 0.833 64 K HN 0.024 nan 8.250 nan 0.000 0.517 65 A N 0.459 123.262 122.820 -0.029 0.000 2.303 65 A HA 0.271 4.596 4.320 0.007 0.000 0.317 65 A C 0.183 177.743 177.584 -0.040 0.000 1.149 65 A CA -0.629 51.394 52.037 -0.024 0.000 0.822 65 A CB 0.646 19.629 19.000 -0.029 0.000 1.131 65 A HN 0.072 nan 8.150 nan 0.000 0.493 66 D N 0.571 120.982 120.400 0.018 0.000 2.110 66 D HA 0.081 4.725 4.640 0.007 0.000 0.202 66 D C 0.331 176.619 176.300 -0.019 0.000 0.975 66 D CA 1.532 55.559 54.000 0.045 0.000 0.839 66 D CB 0.167 41.094 40.800 0.212 0.000 0.996 66 D HN 0.518 nan 8.370 nan 0.000 0.464 67 I N 0.782 121.344 120.570 -0.013 0.000 2.646 67 I HA 0.311 4.486 4.170 0.007 0.000 0.299 67 I C -0.548 175.578 176.117 0.015 0.000 1.036 67 I CA -0.774 60.527 61.300 0.001 0.000 1.074 67 I CB 2.887 40.906 38.000 0.032 0.000 1.258 67 I HN -0.269 nan 8.210 nan 0.000 0.430 68 I N 5.964 126.547 120.570 0.021 0.000 2.362 68 I HA 0.368 4.542 4.170 0.007 0.000 0.289 68 I C -0.747 175.439 176.117 0.114 0.000 0.994 68 I CA -0.471 60.853 61.300 0.041 0.000 1.158 68 I CB 1.701 39.693 38.000 -0.013 0.000 1.315 68 I HN 0.284 nan 8.210 nan 0.000 0.451 69 L N 8.311 129.627 121.223 0.155 0.000 2.294 69 L HA 0.497 4.841 4.340 0.007 0.000 0.283 69 L C -0.595 176.419 176.870 0.240 0.000 1.015 69 L CA -0.476 54.481 54.840 0.194 0.000 0.831 69 L CB 0.903 43.081 42.059 0.198 0.000 1.217 69 L HN 0.685 nan 8.230 nan 0.000 0.420 70 K N 3.010 123.558 120.400 0.247 0.000 2.395 70 K HA 0.817 5.142 4.320 0.007 0.000 0.247 70 K C -0.263 176.511 176.600 0.289 0.000 0.973 70 K CA -0.833 55.585 56.287 0.219 0.000 0.828 70 K CB 2.254 34.819 32.500 0.109 0.000 1.272 70 K HN 0.424 nan 8.250 nan 0.000 0.439 71 G N 0.677 109.544 108.800 0.111 0.000 2.583 71 G HA2 0.498 4.462 3.960 0.007 0.000 0.280 71 G HA3 0.498 4.462 3.960 0.007 0.000 0.280 71 G C -2.520 172.382 174.900 0.003 0.000 1.376 71 G CA -1.646 43.462 45.100 0.013 0.000 1.043 71 G HN 0.537 nan 8.290 nan 0.000 0.538 72 P HA 0.303 nan 4.420 nan 0.000 0.275 72 P C -0.589 176.696 177.300 -0.026 0.000 1.228 72 P CA -0.145 62.939 63.100 -0.027 0.000 0.786 72 P CB 1.689 33.400 31.700 0.018 0.000 0.927 73 V N 2.097 122.002 119.914 -0.015 0.000 2.881 73 V HA 0.560 4.685 4.120 0.007 0.000 0.316 73 V C 1.255 177.359 176.094 0.017 0.000 1.070 73 V CA -0.081 62.227 62.300 0.012 0.000 0.976 73 V CB 1.579 33.420 31.823 0.029 0.000 1.038 73 V HN 0.824 nan 8.190 nan 0.000 0.446 74 G N 0.486 109.343 108.800 0.094 0.000 3.229 74 G HA2 0.140 4.104 3.960 0.007 0.000 0.165 74 G HA3 0.140 4.104 3.960 0.007 0.000 0.165 74 G C 0.718 175.717 174.900 0.166 0.000 1.753 74 G CA 0.048 45.271 45.100 0.205 0.000 1.054 74 G HN 0.638 nan 8.290 nan 0.000 0.544 75 E N 0.750 121.065 120.200 0.192 0.000 2.204 75 E HA -0.120 4.234 4.350 0.007 0.000 0.195 75 E C 2.568 179.209 176.600 0.068 0.000 0.990 75 E CA 1.393 57.858 56.400 0.109 0.000 0.821 75 E CB -0.306 29.440 29.700 0.077 0.000 0.750 75 E HN 0.390 nan 8.360 nan 0.000 0.477 76 S N -0.140 115.603 115.700 0.071 0.000 2.710 76 S HA 0.370 4.845 4.470 0.007 0.000 0.224 76 S C 1.725 176.349 174.600 0.040 0.000 0.948 76 S CA 0.289 58.519 58.200 0.050 0.000 0.949 76 S CB 0.416 63.649 63.200 0.055 0.000 0.778 76 S HN 0.209 nan 8.310 nan 0.000 0.498 77 A N 1.707 124.550 122.820 0.037 0.000 1.978 77 A HA 0.215 4.539 4.320 0.007 0.000 0.220 77 A C 2.392 179.981 177.584 0.009 0.000 1.170 77 A CA 1.448 53.498 52.037 0.022 0.000 0.636 77 A CB -1.172 17.837 19.000 0.014 0.000 0.810 77 A HN 0.894 nan 8.150 nan 0.000 0.448 78 A N -0.644 122.179 122.820 0.004 0.000 2.066 78 A HA -0.063 4.262 4.320 0.007 0.000 0.218 78 A C 1.563 179.146 177.584 -0.003 0.000 1.157 78 A CA 1.428 53.459 52.037 -0.009 0.000 0.670 78 A CB -0.221 18.768 19.000 -0.019 0.000 0.804 78 A HN 0.486 nan 8.150 nan 0.000 0.453 79 D N -0.824 119.581 120.400 0.009 0.000 2.354 79 D HA 0.078 4.722 4.640 0.007 0.000 0.209 79 D C 1.605 177.917 176.300 0.020 0.000 1.015 79 D CA 0.647 54.654 54.000 0.012 0.000 0.867 79 D CB 0.555 41.365 40.800 0.017 0.000 0.933 79 D HN 0.301 nan 8.370 nan 0.000 0.520 80 V N 0.294 120.222 119.914 0.023 0.000 2.581 80 V HA -0.064 4.060 4.120 0.007 0.000 0.240 80 V C 2.441 178.554 176.094 0.032 0.000 1.054 80 V CA 0.504 62.824 62.300 0.033 0.000 1.076 80 V CB 0.186 32.031 31.823 0.037 0.000 0.748 80 V HN -0.026 nan 8.190 nan 0.000 0.474 81 V N -0.162 119.763 119.914 0.019 0.000 2.446 81 V HA -0.092 4.032 4.120 0.007 0.000 0.244 81 V C 2.385 178.486 176.094 0.012 0.000 1.039 81 V CA 1.415 63.723 62.300 0.013 0.000 1.045 81 V CB -0.021 31.800 31.823 -0.003 0.000 0.681 81 V HN 0.356 nan 8.190 nan 0.000 0.459 82 V N 0.098 120.013 119.914 0.002 0.000 2.307 82 V HA -0.231 3.893 4.120 0.007 0.000 0.245 82 V C 2.371 178.468 176.094 0.004 0.000 1.045 82 V CA 1.950 64.248 62.300 -0.003 0.000 1.024 82 V CB -0.735 31.077 31.823 -0.018 0.000 0.651 82 V HN 0.492 nan 8.190 nan 0.000 0.449 83 K N -0.404 119.999 120.400 0.006 0.000 2.211 83 K HA -0.081 4.244 4.320 0.007 0.000 0.203 83 K C 1.913 178.514 176.600 0.002 0.000 1.050 83 K CA 0.890 57.175 56.287 -0.002 0.000 0.945 83 K CB -0.184 32.315 32.500 -0.001 0.000 0.732 83 K HN 0.217 nan 8.250 nan 0.000 0.451 84 L N 0.830 122.081 121.223 0.046 0.000 2.418 84 L HA -0.003 4.342 4.340 0.007 0.000 0.218 84 L C 2.168 179.135 176.870 0.163 0.000 1.125 84 L CA 1.136 56.054 54.840 0.129 0.000 0.835 84 L CB -0.154 41.995 42.059 0.149 0.000 0.953 84 L HN 0.023 nan 8.230 nan 0.000 0.454 85 R N -0.725 119.822 120.500 0.078 0.000 2.090 85 R HA -0.084 4.260 4.340 0.007 0.000 0.219 85 R C 2.042 178.379 176.300 0.062 0.000 1.100 85 R CA 1.088 57.232 56.100 0.073 0.000 0.991 85 R CB -0.027 30.293 30.300 0.033 0.000 0.893 85 R HN 0.596 nan 8.270 nan 0.000 0.443 86 Q N 0.784 120.597 119.800 0.021 0.000 2.378 86 Q HA -0.051 4.293 4.340 0.007 0.000 0.205 86 Q C 1.897 177.874 176.000 -0.038 0.000 0.954 86 Q CA 1.123 56.931 55.803 0.009 0.000 0.901 86 Q CB -0.216 28.524 28.738 0.002 0.000 0.981 86 Q HN 0.596 nan 8.270 nan 0.000 0.483 87 I N -3.829 116.659 120.570 -0.136 0.000 3.030 87 I HA 0.048 4.222 4.170 0.007 0.000 0.270 87 I C 0.584 176.456 176.117 -0.407 0.000 1.211 87 I CA 0.247 61.364 61.300 -0.305 0.000 1.479 87 I CB 0.082 37.806 38.000 -0.460 0.000 1.105 87 I HN -0.087 nan 8.210 nan 0.000 0.447 88 Y N 1.593 121.913 120.300 0.034 0.000 2.555 88 Y HA 0.254 4.810 4.550 0.010 0.000 0.259 88 Y C 0.087 176.023 175.900 0.060 0.000 1.179 88 Y CA -1.169 56.955 58.100 0.038 0.000 1.230 88 Y CB -0.452 38.020 38.460 0.021 0.000 1.146 88 Y HN 0.223 nan 8.280 nan 0.000 0.526 89 D N 1.230 121.725 120.400 0.158 0.000 2.890 89 D HA -0.242 4.402 4.640 0.007 0.000 0.226 89 D C -0.478 175.967 176.300 0.242 0.000 1.207 89 D CA 0.716 54.826 54.000 0.183 0.000 0.764 89 D CB -0.593 40.313 40.800 0.176 0.000 0.948 89 D HN 0.321 nan 8.370 nan 0.000 0.404 90 M N 2.796 122.489 119.600 0.154 0.000 3.028 90 M HA 0.154 4.639 4.480 0.007 0.000 0.296 90 M C 0.624 176.933 176.300 0.014 0.000 1.314 90 M CA -0.774 54.544 55.300 0.030 0.000 1.383 90 M CB 0.257 32.847 32.600 -0.018 0.000 1.128 90 M HN 0.324 nan 8.290 nan 0.000 0.544 91 Y N 0.336 120.638 120.300 0.003 0.000 2.263 91 Y HA 0.325 4.879 4.550 0.006 0.000 0.292 91 Y C 0.909 176.803 175.900 -0.010 0.000 1.130 91 Y CA -0.075 58.023 58.100 -0.004 0.000 1.179 91 Y CB -0.526 37.926 38.460 -0.014 0.000 0.998 91 Y HN 0.476 nan 8.280 nan 0.000 0.532 92 A N 1.658 124.229 122.820 -0.415 0.000 2.309 92 A HA 0.356 4.681 4.320 0.007 0.000 0.290 92 A C -0.802 176.680 177.584 -0.171 0.000 1.206 92 A CA -0.460 51.435 52.037 -0.238 0.000 0.850 92 A CB -0.227 18.575 19.000 -0.330 0.000 1.118 92 A HN 0.496 nan 8.150 nan 0.000 0.523 93 N N 2.798 121.441 118.700 -0.096 0.000 2.469 93 N HA 0.410 5.155 4.740 0.007 0.000 0.253 93 N C -0.912 174.532 175.510 -0.108 0.000 0.970 93 N CA -0.436 52.553 53.050 -0.101 0.000 0.940 93 N CB 0.461 38.911 38.487 -0.063 0.000 1.128 93 N HN 0.398 nan 8.380 nan 0.000 0.503 94 I N 3.186 123.672 120.570 -0.141 0.000 2.359 94 I HA 0.426 4.601 4.170 0.007 0.000 0.294 94 I C 0.143 176.166 176.117 -0.157 0.000 0.987 94 I CA -0.540 60.648 61.300 -0.187 0.000 1.225 94 I CB 1.051 38.898 38.000 -0.256 0.000 1.366 94 I HN 0.397 nan 8.210 nan 0.000 0.466 95 R N 6.675 127.078 120.500 -0.162 0.000 2.545 95 R HA 0.389 4.734 4.340 0.007 0.000 0.289 95 R C -2.729 173.492 176.300 -0.133 0.000 1.327 95 R CA -1.587 54.438 56.100 -0.123 0.000 1.040 95 R CB 2.155 32.396 30.300 -0.098 0.000 1.176 95 R HN 0.336 nan 8.270 nan 0.000 0.518 96 P HA 0.373 nan 4.420 nan 0.000 0.286 96 P C -1.049 176.206 177.300 -0.074 0.000 1.261 96 P CA -0.608 62.429 63.100 -0.106 0.000 0.821 96 P CB 1.752 33.395 31.700 -0.095 0.000 1.013 97 A N 2.650 125.431 122.820 -0.066 0.000 2.466 97 A HA 0.496 4.820 4.320 0.007 0.000 0.291 97 A C -0.378 177.181 177.584 -0.041 0.000 1.234 97 A CA -0.587 51.414 52.037 -0.059 0.000 0.752 97 A CB 0.504 19.457 19.000 -0.078 0.000 1.153 97 A HN 0.470 nan 8.150 nan 0.000 0.458 98 K N 1.658 122.044 120.400 -0.023 0.000 2.345 98 K HA 0.530 4.855 4.320 0.007 0.000 0.255 98 K C -0.373 176.192 176.600 -0.058 0.000 0.934 98 K CA -0.404 55.884 56.287 0.001 0.000 0.801 98 K CB 1.378 33.932 32.500 0.091 0.000 1.137 98 K HN 0.566 nan 8.250 nan 0.000 0.424 99 S N 3.886 119.546 115.700 -0.067 0.000 2.544 99 S HA 0.076 4.551 4.470 0.007 0.000 0.290 99 S C 0.141 174.573 174.600 -0.280 0.000 1.276 99 S CA -0.168 57.962 58.200 -0.117 0.000 1.075 99 S CB 0.060 63.227 63.200 -0.056 0.000 0.849 99 S HN 0.351 nan 8.310 nan 0.000 0.494 100 I N 6.119 126.493 120.570 -0.326 0.000 2.336 100 I HA 0.299 4.474 4.170 0.007 0.000 0.292 100 I C -2.023 173.905 176.117 -0.316 0.000 0.991 100 I CA -3.046 57.932 61.300 -0.535 0.000 1.227 100 I CB 0.811 38.463 38.000 -0.580 0.000 1.366 100 I HN 0.309 nan 8.210 nan 0.000 0.466 101 P HA 0.066 nan 4.420 nan 0.000 0.262 101 P C 0.877 178.168 177.300 -0.015 0.000 1.182 101 P CA 0.842 63.881 63.100 -0.101 0.000 0.761 101 P CB 0.822 32.490 31.700 -0.053 0.000 0.795 102 G N 3.181 111.984 108.800 0.006 0.000 2.454 102 G HA2 -0.321 3.643 3.960 0.007 0.000 0.225 102 G HA3 -0.321 3.643 3.960 0.007 0.000 0.225 102 G C 0.972 175.893 174.900 0.036 0.000 1.138 102 G CA 0.294 45.418 45.100 0.039 0.000 0.667 102 G HN 0.492 nan 8.290 nan 0.000 0.512 103 I N 1.134 121.716 120.570 0.020 0.000 2.585 103 I HA 0.147 4.321 4.170 0.007 0.000 0.254 103 I C 0.907 177.027 176.117 0.004 0.000 1.129 103 I CA 0.791 62.100 61.300 0.015 0.000 1.455 103 I CB 0.016 38.012 38.000 -0.006 0.000 1.111 103 I HN 0.200 nan 8.210 nan 0.000 0.433 104 D N 1.900 122.294 120.400 -0.011 0.000 2.468 104 D HA 0.038 4.682 4.640 0.007 0.000 0.218 104 D C 0.767 177.081 176.300 0.024 0.000 1.155 104 D CA -0.038 53.978 54.000 0.026 0.000 0.924 104 D CB 0.540 41.356 40.800 0.027 0.000 1.029 104 D HN 0.128 nan 8.370 nan 0.000 0.515 105 T N 0.190 114.754 114.554 0.016 0.000 3.251 105 T HA 0.279 4.634 4.350 0.007 0.000 0.259 105 T C 0.954 175.626 174.700 -0.048 0.000 0.998 105 T CA -0.265 61.829 62.100 -0.010 0.000 0.905 105 T CB 0.166 69.028 68.868 -0.010 0.000 1.067 105 T HN 0.244 nan 8.240 nan 0.000 0.569 106 K N -1.010 119.353 120.400 -0.063 0.000 2.504 106 K HA 0.293 4.618 4.320 0.007 0.000 0.203 106 K C 0.405 176.744 176.600 -0.435 0.000 1.350 106 K CA 0.110 56.233 56.287 -0.273 0.000 0.953 106 K CB 0.654 32.932 32.500 -0.369 0.000 1.243 106 K HN 0.293 nan 8.250 nan 0.000 0.534 107 Y N -1.008 119.285 120.300 -0.011 0.000 2.817 107 Y HA 0.251 4.805 4.550 0.007 0.000 0.257 107 Y C 1.630 177.523 175.900 -0.012 0.000 1.055 107 Y CA 0.308 58.403 58.100 -0.009 0.000 1.319 107 Y CB 0.425 38.883 38.460 -0.004 0.000 1.481 107 Y HN 0.139 nan 8.280 nan 0.000 0.471 108 G N 0.972 109.869 108.800 0.162 0.000 2.225 108 G HA2 -0.343 3.622 3.960 0.007 0.000 0.254 108 G HA3 -0.343 3.622 3.960 0.007 0.000 0.254 108 G C 0.315 175.246 174.900 0.052 0.000 0.988 108 G CA 0.592 45.733 45.100 0.067 0.000 0.625 108 G HN 0.634 nan 8.290 nan 0.000 0.527 109 N N -0.859 117.885 118.700 0.074 0.000 2.451 109 N HA 0.430 5.175 4.740 0.007 0.000 0.271 109 N C -0.159 175.372 175.510 0.035 0.000 1.410 109 N CA -0.530 52.549 53.050 0.049 0.000 0.884 109 N CB 1.361 39.877 38.487 0.050 0.000 1.332 109 N HN 0.184 nan 8.380 nan 0.000 0.498 110 V N 1.190 121.114 119.914 0.017 0.000 2.555 110 V HA 0.163 4.287 4.120 0.007 0.000 0.286 110 V C -0.299 175.794 176.094 -0.001 0.000 1.044 110 V CA 0.267 62.557 62.300 -0.017 0.000 1.026 110 V CB 1.086 32.866 31.823 -0.071 0.000 0.981 110 V HN 0.341 nan 8.190 nan 0.000 0.480 111 D N 4.469 124.875 120.400 0.010 0.000 2.586 111 D HA 0.387 5.032 4.640 0.007 0.000 0.254 111 D C -0.702 175.609 176.300 0.018 0.000 1.248 111 D CA -0.203 53.808 54.000 0.019 0.000 0.843 111 D CB 0.363 41.184 40.800 0.034 0.000 1.332 111 D HN 0.393 nan 8.370 nan 0.000 0.523 112 I N 1.405 121.971 120.570 -0.007 0.000 2.525 112 I HA 0.428 4.603 4.170 0.007 0.000 0.301 112 I C -0.639 175.444 176.117 -0.057 0.000 0.992 112 I CA -1.056 60.231 61.300 -0.022 0.000 1.162 112 I CB 2.091 40.055 38.000 -0.060 0.000 1.332 112 I HN 0.158 nan 8.210 nan 0.000 0.458 113 L N 6.885 128.066 121.223 -0.071 0.000 2.404 113 L HA 0.554 4.899 4.340 0.007 0.000 0.272 113 L C -1.046 175.743 176.870 -0.135 0.000 0.980 113 L CA -0.378 54.385 54.840 -0.128 0.000 0.836 113 L CB 1.573 43.543 42.059 -0.148 0.000 1.238 113 L HN 0.530 nan 8.230 nan 0.000 0.408 114 I N 5.276 125.755 120.570 -0.151 0.000 2.312 114 I HA 0.299 4.474 4.170 0.007 0.000 0.290 114 I C -0.183 175.861 176.117 -0.121 0.000 1.008 114 I CA -0.585 60.638 61.300 -0.127 0.000 1.226 114 I CB 1.899 39.824 38.000 -0.125 0.000 1.371 114 I HN 0.236 nan 8.210 nan 0.000 0.468 115 V N 7.593 127.465 119.914 -0.071 0.000 2.333 115 V HA 0.390 4.514 4.120 0.007 0.000 0.274 115 V C 0.191 176.293 176.094 0.013 0.000 1.028 115 V CA -0.594 61.685 62.300 -0.034 0.000 0.851 115 V CB 1.098 32.938 31.823 0.028 0.000 1.000 115 V HN 0.650 nan 8.190 nan 0.000 0.456 116 R N 3.933 124.430 120.500 -0.006 0.000 2.393 116 R HA 0.315 4.660 4.340 0.007 0.000 0.315 116 R C -0.182 176.132 176.300 0.023 0.000 0.952 116 R CA -0.631 55.471 56.100 0.003 0.000 0.842 116 R CB 1.216 31.497 30.300 -0.031 0.000 1.163 116 R HN 0.681 nan 8.270 nan 0.000 0.450 117 E N 3.034 123.265 120.200 0.052 0.000 2.480 117 E HA -0.101 4.253 4.350 0.007 0.000 0.258 117 E C -0.641 175.967 176.600 0.013 0.000 0.984 117 E CA 0.436 56.877 56.400 0.068 0.000 0.930 117 E CB 0.672 30.421 29.700 0.083 0.000 0.936 117 E HN 0.537 nan 8.360 nan 0.000 0.466 118 N N 2.267 120.996 118.700 0.049 0.000 2.351 118 N HA 0.040 4.784 4.740 0.007 0.000 0.254 118 N C 0.271 175.814 175.510 0.055 0.000 1.241 118 N CA 0.338 53.412 53.050 0.040 0.000 0.883 118 N CB 0.508 39.012 38.487 0.029 0.000 1.202 118 N HN 0.494 nan 8.380 nan 0.000 0.512 119 T N -4.459 110.122 114.554 0.046 0.000 3.010 119 T HA 0.194 4.548 4.350 0.007 0.000 0.253 119 T C 0.709 175.407 174.700 -0.004 0.000 0.939 119 T CA -0.096 62.027 62.100 0.040 0.000 0.910 119 T CB 0.562 69.474 68.868 0.074 0.000 1.226 119 T HN 0.264 nan 8.240 nan 0.000 0.508 120 E N 0.693 120.876 120.200 -0.028 0.000 3.508 120 E HA 0.555 4.909 4.350 0.007 0.000 0.199 120 E C -0.404 176.120 176.600 -0.127 0.000 0.811 120 E CA -0.561 55.801 56.400 -0.063 0.000 1.314 120 E CB 0.145 29.835 29.700 -0.017 0.000 1.856 120 E HN -0.016 nan 8.360 nan 0.000 0.373 121 D N -0.655 119.660 120.400 -0.142 0.000 3.624 121 D HA -0.227 4.417 4.640 0.007 0.000 0.176 121 D C 0.607 176.800 176.300 -0.178 0.000 1.162 121 D CA 1.755 55.625 54.000 -0.216 0.000 1.089 121 D CB -1.085 39.493 40.800 -0.369 0.000 0.579 121 D HN 0.418 nan 8.370 nan 0.000 0.658 122 L N 0.111 121.210 121.223 -0.207 0.000 2.616 122 L HA 0.103 4.448 4.340 0.007 0.000 0.229 122 L C 1.213 178.128 176.870 0.075 0.000 1.110 122 L CA -0.107 54.689 54.840 -0.074 0.000 0.884 122 L CB -0.016 42.011 42.059 -0.053 0.000 1.115 122 L HN 0.320 nan 8.230 nan 0.000 0.481 123 Y N 0.819 121.020 120.300 -0.164 0.000 2.477 123 Y HA 0.000 4.555 4.550 0.009 0.000 0.303 123 Y C 1.929 177.713 175.900 -0.193 0.000 1.202 123 Y CA -0.197 57.812 58.100 -0.152 0.000 1.282 123 Y CB -0.629 37.757 38.460 -0.123 0.000 1.071 123 Y HN 0.317 nan 8.280 nan 0.000 0.510 124 K N -1.181 119.130 120.400 -0.148 0.000 2.374 124 K HA 0.324 4.648 4.320 0.007 0.000 0.196 124 K C 1.201 177.509 176.600 -0.486 0.000 1.023 124 K CA 0.699 56.765 56.287 -0.368 0.000 1.103 124 K CB 0.240 32.380 32.500 -0.600 0.000 0.848 124 K HN 0.110 nan 8.250 nan 0.000 0.528 125 G N 1.607 110.233 108.800 -0.290 0.000 2.132 125 G HA2 -0.197 3.768 3.960 0.007 0.000 0.228 125 G HA3 -0.197 3.768 3.960 0.007 0.000 0.228 125 G C -0.473 174.446 174.900 0.032 0.000 1.000 125 G CA -0.345 44.679 45.100 -0.125 0.000 0.693 125 G HN 0.250 nan 8.290 nan 0.000 0.515 126 F N 2.430 122.362 119.950 -0.030 0.000 2.605 126 F HA 0.431 4.960 4.527 0.003 0.000 0.352 126 F C 0.904 176.660 175.800 -0.073 0.000 1.236 126 F CA -1.064 56.917 58.000 -0.033 0.000 1.267 126 F CB -0.284 38.737 39.000 0.036 0.000 1.632 126 F HN 0.482 nan 8.300 nan 0.000 0.639 127 E N 0.435 120.588 120.200 -0.078 0.000 2.340 127 E HA 0.692 5.047 4.350 0.007 0.000 0.273 127 E C -1.521 174.802 176.600 -0.462 0.000 0.891 127 E CA -1.021 55.298 56.400 -0.134 0.000 0.757 127 E CB 2.387 32.064 29.700 -0.038 0.000 1.231 127 E HN 0.360 nan 8.360 nan 0.000 0.439 128 H N 0.012 119.110 119.070 0.046 0.000 2.980 128 H HA 0.431 4.990 4.556 0.006 0.000 0.367 128 H C -0.831 174.510 175.328 0.022 0.000 1.206 128 H CA -0.759 55.307 56.048 0.029 0.000 1.126 128 H CB 1.685 31.459 29.762 0.020 0.000 1.838 128 H HN 0.379 nan 8.280 nan 0.000 0.552 129 I N 2.941 123.595 120.570 0.141 0.000 2.308 129 I HA 0.006 4.181 4.170 0.007 0.000 0.293 129 I C 1.280 177.446 176.117 0.082 0.000 1.078 129 I CA -0.270 61.081 61.300 0.085 0.000 1.292 129 I CB 0.788 38.821 38.000 0.055 0.000 1.423 129 I HN 0.539 nan 8.210 nan 0.000 0.493 130 V N 2.058 122.012 119.914 0.067 0.000 2.719 130 V HA 0.049 4.174 4.120 0.007 0.000 0.252 130 V C 0.827 176.933 176.094 0.021 0.000 1.065 130 V CA 0.835 63.157 62.300 0.037 0.000 1.086 130 V CB 0.018 31.859 31.823 0.030 0.000 0.700 130 V HN 0.672 nan 8.190 nan 0.000 0.467 131 S N -1.094 114.620 115.700 0.023 0.000 2.688 131 S HA 0.381 4.856 4.470 0.007 0.000 0.275 131 S C -1.602 173.009 174.600 0.017 0.000 1.175 131 S CA -0.453 57.757 58.200 0.016 0.000 0.818 131 S CB 1.561 64.768 63.200 0.012 0.000 1.157 131 S HN 0.495 nan 8.310 nan 0.000 0.482 132 D N 0.727 121.135 120.400 0.013 0.000 2.450 132 D HA 0.426 5.070 4.640 0.007 0.000 0.247 132 D C 1.349 177.657 176.300 0.013 0.000 1.162 132 D CA 2.151 56.159 54.000 0.012 0.000 0.879 132 D CB 0.184 40.990 40.800 0.009 0.000 1.163 132 D HN 1.117 nan 8.370 nan 0.000 0.472 133 G N 2.393 111.201 108.800 0.014 0.000 2.166 133 G HA2 -0.208 3.756 3.960 0.007 0.000 0.260 133 G HA3 -0.208 3.756 3.960 0.007 0.000 0.260 133 G C 0.047 174.957 174.900 0.016 0.000 0.986 133 G CA 0.466 45.574 45.100 0.013 0.000 0.683 133 G HN 0.605 nan 8.290 nan 0.000 0.527 134 V N 0.097 120.023 119.914 0.020 0.000 2.483 134 V HA 0.822 4.947 4.120 0.007 0.000 0.297 134 V C 0.263 176.375 176.094 0.031 0.000 1.027 134 V CA -0.343 61.970 62.300 0.023 0.000 0.855 134 V CB 1.624 33.459 31.823 0.021 0.000 0.995 134 V HN 1.198 nan 8.190 nan 0.000 0.424 135 A N 4.716 127.555 122.820 0.032 0.000 2.343 135 A HA 0.925 5.249 4.320 0.007 0.000 0.316 135 A C -0.954 176.658 177.584 0.046 0.000 1.104 135 A CA -0.578 51.484 52.037 0.040 0.000 0.768 135 A CB 1.750 20.768 19.000 0.029 0.000 1.213 135 A HN 0.669 nan 8.150 nan 0.000 0.456 136 V N 1.496 121.450 119.914 0.066 0.000 2.540 136 V HA 0.792 4.916 4.120 0.007 0.000 0.302 136 V C 0.581 176.726 176.094 0.084 0.000 1.035 136 V CA -0.111 62.231 62.300 0.072 0.000 0.873 136 V CB 1.967 33.839 31.823 0.081 0.000 0.992 136 V HN 1.224 nan 8.190 nan 0.000 0.428 137 G N 3.586 112.427 108.800 0.069 0.000 2.542 137 G HA2 0.693 4.657 3.960 0.007 0.000 0.311 137 G HA3 0.693 4.657 3.960 0.007 0.000 0.311 137 G C -0.988 173.961 174.900 0.082 0.000 1.298 137 G CA -0.764 44.379 45.100 0.072 0.000 0.973 137 G HN 0.526 nan 8.290 nan 0.000 0.487 138 M N 1.744 121.415 119.600 0.118 0.000 2.180 138 M HA 0.324 4.809 4.480 0.007 0.000 0.350 138 M C -0.016 176.329 176.300 0.075 0.000 1.125 138 M CA -0.504 54.870 55.300 0.123 0.000 1.031 138 M CB 1.964 34.694 32.600 0.216 0.000 1.623 138 M HN 0.418 nan 8.290 nan 0.000 0.451 139 K N 4.659 125.082 120.400 0.039 0.000 2.281 139 K HA 0.457 4.782 4.320 0.007 0.000 0.272 139 K C -1.431 175.178 176.600 0.015 0.000 1.048 139 K CA -0.558 55.724 56.287 -0.009 0.000 0.898 139 K CB 0.768 33.245 32.500 -0.038 0.000 1.128 139 K HN 0.661 nan 8.250 nan 0.000 0.460 140 I N 5.517 126.093 120.570 0.011 0.000 2.389 140 I HA 0.422 4.596 4.170 0.007 0.000 0.288 140 I C -1.544 174.585 176.117 0.020 0.000 0.999 140 I CA -0.738 60.590 61.300 0.046 0.000 1.129 140 I CB 1.360 39.429 38.000 0.115 0.000 1.288 140 I HN 0.574 nan 8.210 nan 0.000 0.444 141 I N 7.945 128.539 120.570 0.039 0.000 2.478 141 I HA 0.520 4.694 4.170 0.007 0.000 0.287 141 I C -0.749 175.423 176.117 0.092 0.000 1.042 141 I CA -0.021 61.312 61.300 0.055 0.000 1.067 141 I CB 1.705 39.727 38.000 0.037 0.000 1.233 141 I HN 0.881 nan 8.210 nan 0.000 0.431 142 T N 3.926 118.548 114.554 0.112 0.000 2.945 142 T HA 0.487 4.841 4.350 0.007 0.000 0.286 142 T C 1.105 175.886 174.700 0.135 0.000 1.025 142 T CA -0.748 61.427 62.100 0.126 0.000 1.039 142 T CB 1.716 70.677 68.868 0.155 0.000 1.068 142 T HN 0.790 nan 8.240 nan 0.000 0.497 143 R N 0.390 120.962 120.500 0.121 0.000 2.189 143 R HA 0.038 4.382 4.340 0.007 0.000 0.218 143 R C 1.722 178.088 176.300 0.110 0.000 1.074 143 R CA 0.701 56.856 56.100 0.092 0.000 0.991 143 R CB -0.699 29.641 30.300 0.067 0.000 0.883 143 R HN 0.526 nan 8.270 nan 0.000 0.457 144 F N 1.961 121.909 119.950 -0.004 0.000 2.046 144 F HA -0.039 4.491 4.527 0.006 0.000 0.297 144 F C 2.343 178.120 175.800 -0.038 0.000 1.123 144 F CA 1.634 59.617 58.000 -0.027 0.000 1.199 144 F CB -0.798 38.183 39.000 -0.032 0.000 0.972 144 F HN 0.129 nan 8.300 nan 0.000 0.474 145 A N -0.664 122.058 122.820 -0.163 0.000 1.930 145 A HA -0.133 4.191 4.320 0.007 0.000 0.217 145 A C 2.351 179.872 177.584 -0.105 0.000 1.175 145 A CA 1.865 53.757 52.037 -0.242 0.000 0.627 145 A CB -1.269 17.713 19.000 -0.029 0.000 0.815 145 A HN 0.449 nan 8.150 nan 0.000 0.443 146 S N -0.173 115.534 115.700 0.011 0.000 2.383 146 S HA -0.174 4.301 4.470 0.007 0.000 0.229 146 S C 1.796 176.327 174.600 -0.115 0.000 1.030 146 S CA 1.618 59.828 58.200 0.016 0.000 1.002 146 S CB -0.266 62.949 63.200 0.025 0.000 0.829 146 S HN 0.731 nan 8.310 nan 0.000 0.467 147 E N 0.602 120.725 120.200 -0.127 0.000 2.112 147 E HA 0.013 4.367 4.350 0.007 0.000 0.190 147 E C 2.382 178.902 176.600 -0.133 0.000 0.979 147 E CA 0.365 56.691 56.400 -0.124 0.000 0.814 147 E CB -0.056 29.589 29.700 -0.092 0.000 0.762 147 E HN 0.346 nan 8.360 nan 0.000 0.460 148 R N 0.491 120.845 120.500 -0.244 0.000 2.081 148 R HA -0.120 4.224 4.340 0.007 0.000 0.235 148 R C 2.371 178.695 176.300 0.039 0.000 1.131 148 R CA 0.892 56.861 56.100 -0.218 0.000 0.960 148 R CB -0.324 29.616 30.300 -0.600 0.000 0.856 148 R HN 0.123 nan 8.270 nan 0.000 0.436 149 I N 0.916 121.523 120.570 0.062 0.000 2.286 149 I HA -0.192 3.982 4.170 0.007 0.000 0.248 149 I C 2.157 178.340 176.117 0.110 0.000 1.115 149 I CA 1.130 62.527 61.300 0.162 0.000 1.392 149 I CB -0.328 37.792 38.000 0.201 0.000 1.065 149 I HN 0.103 nan 8.210 nan 0.000 0.418 150 A N -0.025 122.816 122.820 0.034 0.000 1.898 150 A HA -0.225 4.100 4.320 0.007 0.000 0.216 150 A C 2.339 179.949 177.584 0.044 0.000 1.181 150 A CA 1.707 53.755 52.037 0.018 0.000 0.620 150 A CB -0.559 18.407 19.000 -0.057 0.000 0.819 150 A HN 0.414 nan 8.150 nan 0.000 0.442 151 K N -0.347 120.073 120.400 0.032 0.000 2.063 151 K HA -0.095 4.229 4.320 0.007 0.000 0.208 151 K C 1.839 178.478 176.600 0.065 0.000 1.048 151 K CA 1.483 57.791 56.287 0.036 0.000 0.928 151 K CB -0.401 32.112 32.500 0.022 0.000 0.713 151 K HN 0.324 nan 8.250 nan 0.000 0.442 152 V N 0.849 120.829 119.914 0.109 0.000 2.343 152 V HA -0.191 3.934 4.120 0.007 0.000 0.247 152 V C 2.390 178.608 176.094 0.206 0.000 1.051 152 V CA 2.165 64.551 62.300 0.143 0.000 1.036 152 V CB -1.025 30.902 31.823 0.174 0.000 0.654 152 V HN 0.501 nan 8.190 nan 0.000 0.451 153 G N -0.036 108.869 108.800 0.176 0.000 2.442 153 G HA2 -0.266 3.699 3.960 0.007 0.000 0.219 153 G HA3 -0.266 3.699 3.960 0.007 0.000 0.219 153 G C 1.580 176.578 174.900 0.162 0.000 1.141 153 G CA 1.209 46.418 45.100 0.181 0.000 0.763 153 G HN 0.455 nan 8.290 nan 0.000 0.554 154 L N 0.982 122.269 121.223 0.107 0.000 2.056 154 L HA 0.058 4.402 4.340 0.007 0.000 0.207 154 L C 2.304 179.205 176.870 0.052 0.000 1.078 154 L CA 2.003 56.887 54.840 0.074 0.000 0.749 154 L CB -0.890 41.194 42.059 0.042 0.000 0.901 154 L HN 0.296 nan 8.230 nan 0.000 0.433 155 N N -1.485 117.222 118.700 0.012 0.000 2.120 155 N HA -0.203 4.541 4.740 0.007 0.000 0.188 155 N C 1.666 177.103 175.510 -0.122 0.000 1.024 155 N CA 1.385 54.382 53.050 -0.088 0.000 0.852 155 N CB -0.229 38.146 38.487 -0.188 0.000 1.003 155 N HN 0.247 nan 8.380 nan 0.000 0.424 156 F N 1.061 121.032 119.950 0.035 0.000 2.293 156 F HA 0.086 4.617 4.527 0.007 0.000 0.297 156 F C 2.389 178.210 175.800 0.036 0.000 1.089 156 F CA 0.531 58.551 58.000 0.035 0.000 1.377 156 F CB -0.437 38.579 39.000 0.027 0.000 1.051 156 F HN 0.008 nan 8.300 nan 0.000 0.511 157 A N -0.443 122.499 122.820 0.204 0.000 1.930 157 A HA -0.128 4.196 4.320 0.007 0.000 0.217 157 A C 2.036 179.677 177.584 0.095 0.000 1.175 157 A CA 1.211 53.329 52.037 0.135 0.000 0.627 157 A CB -0.911 18.158 19.000 0.116 0.000 0.815 157 A HN 0.267 nan 8.150 nan 0.000 0.443 158 L N -0.046 121.220 121.223 0.072 0.000 2.275 158 L HA -0.071 4.273 4.340 0.007 0.000 0.215 158 L C 2.341 179.240 176.870 0.049 0.000 1.119 158 L CA 2.056 56.925 54.840 0.047 0.000 0.790 158 L CB -0.400 41.675 42.059 0.025 0.000 0.919 158 L HN 0.659 nan 8.230 nan 0.000 0.443 159 R N -2.577 117.959 120.500 0.061 0.000 2.468 159 R HA 0.274 4.618 4.340 0.007 0.000 0.280 159 R C 1.087 177.430 176.300 0.073 0.000 0.963 159 R CA -0.107 56.030 56.100 0.062 0.000 1.083 159 R CB 0.323 30.660 30.300 0.063 0.000 1.200 159 R HN 0.127 nan 8.270 nan 0.000 0.541 160 R N 0.195 120.745 120.500 0.083 0.000 2.721 160 R HA 0.424 4.768 4.340 0.007 0.000 0.104 160 R C 0.464 176.799 176.300 0.058 0.000 1.052 160 R CA -0.852 55.293 56.100 0.076 0.000 0.852 160 R CB 0.294 30.653 30.300 0.099 0.000 0.799 160 R HN -0.058 nan 8.270 nan 0.000 0.373 161 R N 1.159 121.693 120.500 0.057 0.000 2.480 161 R HA 0.124 4.468 4.340 0.007 0.000 0.277 161 R C -0.535 175.792 176.300 0.045 0.000 1.008 161 R CA -0.002 56.125 56.100 0.044 0.000 1.090 161 R CB 0.120 30.442 30.300 0.037 0.000 1.234 161 R HN 0.274 nan 8.270 nan 0.000 0.549 162 K N 0.709 121.142 120.400 0.054 0.000 2.975 162 K HA -0.232 4.092 4.320 0.007 0.000 0.257 162 K C -0.517 176.118 176.600 0.058 0.000 1.005 162 K CA 1.064 57.384 56.287 0.055 0.000 0.738 162 K CB -0.977 31.549 32.500 0.043 0.000 1.236 162 K HN 0.176 nan 8.250 nan 0.000 0.483 163 K N 0.594 121.031 120.400 0.062 0.000 2.502 163 K HA 0.477 4.801 4.320 0.007 0.000 0.254 163 K C -1.092 175.550 176.600 0.070 0.000 0.947 163 K CA -0.776 55.545 56.287 0.057 0.000 0.834 163 K CB 1.389 33.911 32.500 0.037 0.000 1.112 163 K HN -0.040 nan 8.250 nan 0.000 0.427 164 V N 2.528 122.485 119.914 0.071 0.000 2.680 164 V HA 0.463 4.588 4.120 0.007 0.000 0.309 164 V C -0.565 175.511 176.094 -0.031 0.000 1.052 164 V CA -0.737 61.603 62.300 0.067 0.000 0.908 164 V CB 2.146 34.047 31.823 0.131 0.000 1.001 164 V HN 0.797 nan 8.190 nan 0.000 0.431 165 T N 2.686 117.226 114.554 -0.023 0.000 2.847 165 T HA 0.218 4.572 4.350 0.007 0.000 0.291 165 T C -0.530 174.118 174.700 -0.085 0.000 0.998 165 T CA -0.211 61.829 62.100 -0.101 0.000 0.967 165 T CB 0.996 69.907 68.868 0.071 0.000 0.954 165 T HN 0.809 nan 8.240 nan 0.000 0.441 166 c N 5.602 124.097 118.600 -0.175 0.000 2.464 166 c HA 0.574 5.148 4.570 0.007 0.000 0.370 166 c C 0.328 174.426 174.090 0.014 0.000 1.267 166 c CA -0.264 56.090 56.329 0.042 0.000 1.781 166 c CB -1.536 41.076 42.510 0.170 0.000 2.431 166 c HN 0.691 nan 8.230 nan 0.000 0.556 167 V N 7.746 127.699 119.914 0.065 0.000 2.427 167 V HA 0.564 4.688 4.120 0.007 0.000 0.286 167 V C 0.117 176.217 176.094 0.010 0.000 1.034 167 V CA 0.106 62.359 62.300 -0.079 0.000 0.893 167 V CB 1.270 33.025 31.823 -0.114 0.000 0.982 167 V HN 1.080 nan 8.190 nan 0.000 0.452 168 H N 3.308 122.374 119.070 -0.007 0.000 3.234 168 H HA 0.723 5.283 4.556 0.007 0.000 0.280 168 H C -0.774 174.481 175.328 -0.121 0.000 1.601 168 H CA -1.199 54.812 56.048 -0.062 0.000 1.198 168 H CB 1.236 31.134 29.762 0.226 0.000 1.840 168 H HN 0.274 nan 8.280 nan 0.000 0.681 169 K N -0.572 120.007 120.400 0.298 0.000 3.365 169 K HA 0.611 4.936 4.320 0.007 0.000 0.187 169 K C 0.027 176.729 176.600 0.169 0.000 1.062 169 K CA 0.356 56.721 56.287 0.130 0.000 0.882 169 K CB 0.168 32.632 32.500 -0.060 0.000 0.750 169 K HN 0.716 nan 8.250 nan 0.000 0.479 170 A N 0.580 123.613 122.820 0.355 0.000 2.239 170 A HA -0.095 4.230 4.320 0.007 0.000 0.209 170 A C 1.327 178.939 177.584 0.047 0.000 1.171 170 A CA 1.165 53.257 52.037 0.091 0.000 0.768 170 A CB -0.869 18.065 19.000 -0.109 0.000 0.790 170 A HN 0.771 nan 8.150 nan 0.000 0.478 171 N N -1.236 117.421 118.700 -0.070 0.000 2.409 171 N HA -0.028 4.716 4.740 0.007 0.000 0.179 171 N C 1.027 176.476 175.510 -0.102 0.000 1.032 171 N CA 1.094 54.063 53.050 -0.136 0.000 0.898 171 N CB 0.045 38.280 38.487 -0.419 0.000 0.971 171 N HN 0.155 nan 8.380 nan 0.000 0.441 172 V N 0.379 120.236 119.914 -0.096 0.000 2.908 172 V HA 0.174 4.299 4.120 0.007 0.000 0.240 172 V C 0.995 177.081 176.094 -0.012 0.000 1.117 172 V CA 0.595 62.863 62.300 -0.054 0.000 1.133 172 V CB 0.022 31.809 31.823 -0.059 0.000 0.857 172 V HN 0.272 nan 8.190 nan 0.000 0.478 173 M N 1.291 120.896 119.600 0.008 0.000 3.428 173 M HA 0.294 4.778 4.480 0.007 0.000 0.229 173 M C 1.162 177.479 176.300 0.028 0.000 1.299 173 M CA -0.296 55.021 55.300 0.028 0.000 1.405 173 M CB 0.585 33.218 32.600 0.055 0.000 1.119 173 M HN 0.184 nan 8.290 nan 0.000 0.613 174 R N 0.333 120.844 120.500 0.018 0.000 2.113 174 R HA -0.178 4.167 4.340 0.007 0.000 0.244 174 R C 1.478 177.791 176.300 0.022 0.000 1.142 174 R CA 1.705 57.816 56.100 0.019 0.000 0.953 174 R CB -0.865 29.446 30.300 0.017 0.000 0.860 174 R HN 0.447 nan 8.270 nan 0.000 0.438 175 I N 1.025 121.610 120.570 0.025 0.000 2.141 175 I HA -0.198 3.976 4.170 0.007 0.000 0.236 175 I C 2.639 178.780 176.117 0.040 0.000 1.071 175 I CA 1.956 63.273 61.300 0.029 0.000 1.345 175 I CB -0.966 37.050 38.000 0.027 0.000 1.066 175 I HN 0.285 nan 8.210 nan 0.000 0.406 176 T N -1.126 113.454 114.554 0.043 0.000 2.595 176 T HA -0.191 4.163 4.350 0.007 0.000 0.264 176 T C 1.638 176.388 174.700 0.084 0.000 1.058 176 T CA 1.692 63.824 62.100 0.054 0.000 1.166 176 T CB -0.676 68.212 68.868 0.033 0.000 0.863 176 T HN 0.179 nan 8.240 nan 0.000 0.415 177 D N 1.405 121.855 120.400 0.084 0.000 2.224 177 D HA 0.084 4.729 4.640 0.007 0.000 0.205 177 D C 2.412 178.742 176.300 0.050 0.000 0.965 177 D CA 1.036 55.107 54.000 0.119 0.000 0.852 177 D CB -0.870 40.014 40.800 0.140 0.000 0.947 177 D HN 0.569 nan 8.370 nan 0.000 0.494 178 G N 0.918 109.725 108.800 0.012 0.000 2.422 178 G HA2 -0.217 3.747 3.960 0.007 0.000 0.218 178 G HA3 -0.217 3.747 3.960 0.007 0.000 0.218 178 G C 1.614 176.523 174.900 0.016 0.000 1.146 178 G CA 0.414 45.503 45.100 -0.018 0.000 0.769 178 G HN 0.254 nan 8.290 nan 0.000 0.547 179 L N -0.553 120.704 121.223 0.057 0.000 2.056 179 L HA 0.184 4.528 4.340 0.007 0.000 0.207 179 L C 2.440 179.367 176.870 0.095 0.000 1.078 179 L CA 1.469 56.349 54.840 0.066 0.000 0.749 179 L CB -0.524 41.581 42.059 0.076 0.000 0.901 179 L HN 0.211 nan 8.230 nan 0.000 0.433 180 F N 0.409 120.362 119.950 0.004 0.000 2.134 180 F HA -0.183 4.348 4.527 0.008 0.000 0.299 180 F C 2.267 178.089 175.800 0.036 0.000 1.097 180 F CA 1.578 59.595 58.000 0.029 0.000 1.264 180 F CB -0.521 38.515 39.000 0.060 0.000 1.001 180 F HN 0.133 nan 8.300 nan 0.000 0.479 181 A N -0.585 122.264 122.820 0.049 0.000 2.015 181 A HA -0.162 4.163 4.320 0.007 0.000 0.219 181 A C 2.195 179.758 177.584 -0.036 0.000 1.163 181 A CA 1.578 53.607 52.037 -0.013 0.000 0.646 181 A CB -0.811 18.082 19.000 -0.179 0.000 0.806 181 A HN 0.578 nan 8.150 nan 0.000 0.448 182 E N -0.174 119.998 120.200 -0.046 0.000 2.046 182 E HA -0.031 4.323 4.350 0.007 0.000 0.190 182 E C 2.138 178.687 176.600 -0.085 0.000 0.982 182 E CA 0.755 57.128 56.400 -0.046 0.000 0.800 182 E CB -0.201 29.485 29.700 -0.023 0.000 0.756 182 E HN 0.521 nan 8.360 nan 0.000 0.449 183 A N 0.299 123.056 122.820 -0.104 0.000 2.070 183 A HA -0.186 4.139 4.320 0.007 0.000 0.220 183 A C 2.332 179.800 177.584 -0.193 0.000 1.159 183 A CA 1.145 53.103 52.037 -0.133 0.000 0.656 183 A CB -0.843 18.082 19.000 -0.124 0.000 0.800 183 A HN 0.472 nan 8.150 nan 0.000 0.453 184 c N -1.628 116.826 118.600 -0.243 0.000 2.476 184 c HA 0.014 4.589 4.570 0.007 0.000 0.278 184 c C 2.813 176.787 174.090 -0.193 0.000 1.274 184 c CA 1.141 57.351 56.329 -0.200 0.000 1.713 184 c CB -1.064 41.386 42.510 -0.101 0.000 2.039 184 c HN 0.700 nan 8.230 nan 0.000 0.484 185 R N 0.698 121.055 120.500 -0.238 0.000 2.081 185 R HA -0.106 4.238 4.340 0.007 0.000 0.235 185 R C 2.341 178.475 176.300 -0.278 0.000 1.131 185 R CA 1.728 57.588 56.100 -0.401 0.000 0.960 185 R CB -0.329 29.828 30.300 -0.238 0.000 0.856 185 R HN 0.437 nan 8.270 nan 0.000 0.436 186 S N -0.582 115.016 115.700 -0.171 0.000 2.402 186 S HA -0.131 4.344 4.470 0.007 0.000 0.233 186 S C 1.723 176.254 174.600 -0.115 0.000 1.030 186 S CA 1.398 59.527 58.200 -0.119 0.000 1.003 186 S CB -0.018 63.132 63.200 -0.082 0.000 0.813 186 S HN 0.128 nan 8.310 nan 0.000 0.477 187 V N 0.427 120.263 119.914 -0.129 0.000 2.690 187 V HA 0.107 4.231 4.120 0.007 0.000 0.240 187 V C 1.942 177.977 176.094 -0.099 0.000 1.078 187 V CA 0.623 62.867 62.300 -0.093 0.000 1.102 187 V CB -0.339 31.443 31.823 -0.069 0.000 0.800 187 V HN 0.314 nan 8.190 nan 0.000 0.479 188 L N 0.213 121.347 121.223 -0.149 0.000 2.127 188 L HA 0.119 4.464 4.340 0.007 0.000 0.203 188 L C 1.368 178.134 176.870 -0.174 0.000 1.080 188 L CA 1.157 55.933 54.840 -0.107 0.000 0.768 188 L CB -0.937 41.132 42.059 0.018 0.000 0.924 188 L HN 0.312 nan 8.230 nan 0.000 0.444 189 K N 0.229 120.402 120.400 -0.380 0.000 2.524 189 K HA 0.135 4.459 4.320 0.007 0.000 0.279 189 K C 1.077 177.603 176.600 -0.123 0.000 0.993 189 K CA 0.936 57.042 56.287 -0.302 0.000 1.030 189 K CB 0.204 32.494 32.500 -0.351 0.000 0.891 189 K HN 0.386 nan 8.250 nan 0.000 0.488 190 G N 3.454 112.222 108.800 -0.053 0.000 2.179 190 G HA2 -0.298 3.667 3.960 0.007 0.000 0.260 190 G HA3 -0.298 3.667 3.960 0.007 0.000 0.260 190 G C 0.609 175.503 174.900 -0.011 0.000 0.977 190 G CA 0.763 45.848 45.100 -0.025 0.000 0.641 190 G HN 0.730 nan 8.290 nan 0.000 0.533 191 K N -0.796 119.601 120.400 -0.005 0.000 2.435 191 K HA 0.483 4.807 4.320 0.007 0.000 0.199 191 K C 0.715 177.333 176.600 0.029 0.000 1.153 191 K CA 0.942 57.233 56.287 0.008 0.000 0.974 191 K CB 1.502 34.002 32.500 0.000 0.000 0.997 191 K HN 0.856 nan 8.250 nan 0.000 0.547 192 V N -1.766 118.178 119.914 0.050 0.000 3.182 192 V HA 0.359 4.483 4.120 0.007 0.000 0.308 192 V C -1.080 175.069 176.094 0.092 0.000 1.240 192 V CA -1.272 61.070 62.300 0.071 0.000 1.063 192 V CB 1.995 33.872 31.823 0.090 0.000 1.076 192 V HN 0.053 nan 8.190 nan 0.000 0.446 193 E N 0.866 121.116 120.200 0.083 0.000 2.292 193 E HA 0.200 4.554 4.350 0.007 0.000 0.265 193 E C -1.715 174.960 176.600 0.125 0.000 1.093 193 E CA -0.105 56.344 56.400 0.082 0.000 0.922 193 E CB 0.284 30.010 29.700 0.044 0.000 1.001 193 E HN 0.682 nan 8.360 nan 0.000 0.444 194 Y N 3.378 123.683 120.300 0.007 0.000 2.409 194 Y HA 0.399 4.953 4.550 0.007 0.000 0.339 194 Y C -0.576 175.326 175.900 0.003 0.000 1.033 194 Y CA -0.339 57.767 58.100 0.010 0.000 1.094 194 Y CB 1.337 39.801 38.460 0.008 0.000 1.210 194 Y HN 0.531 nan 8.280 nan 0.000 0.456 195 S N 3.167 118.504 115.700 -0.606 0.000 2.588 195 S HA 0.595 5.070 4.470 0.007 0.000 0.269 195 S C -1.661 172.578 174.600 -0.602 0.000 1.157 195 S CA -1.211 56.727 58.200 -0.437 0.000 0.824 195 S CB 2.109 65.181 63.200 -0.213 0.000 1.126 195 S HN 0.683 nan 8.310 nan 0.000 0.464 196 E N 0.412 120.406 120.200 -0.343 0.000 2.238 196 E HA 0.623 4.978 4.350 0.007 0.000 0.267 196 E C -1.221 175.165 176.600 -0.357 0.000 0.887 196 E CA -0.562 55.659 56.400 -0.298 0.000 0.769 196 E CB 2.245 31.886 29.700 -0.098 0.000 1.187 196 E HN 0.662 nan 8.360 nan 0.000 0.416 197 M N 2.311 121.667 119.600 -0.406 0.000 2.518 197 M HA 0.398 4.882 4.480 0.007 0.000 0.300 197 M C -1.693 174.337 176.300 -0.450 0.000 1.175 197 M CA -0.782 54.285 55.300 -0.388 0.000 0.890 197 M CB 1.364 33.885 32.600 -0.132 0.000 1.710 197 M HN 0.437 nan 8.290 nan 0.000 0.453 198 Y N 1.863 122.028 120.300 -0.224 0.000 2.299 198 Y HA 0.190 4.744 4.550 0.007 0.000 0.326 198 Y C 0.944 176.708 175.900 -0.227 0.000 1.164 198 Y CA -0.430 57.526 58.100 -0.241 0.000 1.234 198 Y CB 0.948 39.331 38.460 -0.129 0.000 1.219 198 Y HN 0.549 nan 8.280 nan 0.000 0.497 199 V N 2.481 122.315 119.914 -0.134 0.000 2.282 199 V HA -0.311 3.813 4.120 0.007 0.000 0.249 199 V C 1.669 177.699 176.094 -0.108 0.000 1.057 199 V CA 2.804 64.960 62.300 -0.239 0.000 1.032 199 V CB -0.346 31.141 31.823 -0.559 0.000 0.645 199 V HN 1.002 nan 8.190 nan 0.000 0.447 200 D N 0.639 121.004 120.400 -0.059 0.000 2.144 200 D HA -0.124 4.520 4.640 0.007 0.000 0.199 200 D C 2.057 178.362 176.300 0.009 0.000 0.984 200 D CA 1.746 55.735 54.000 -0.018 0.000 0.834 200 D CB -0.756 40.039 40.800 -0.009 0.000 0.955 200 D HN 0.542 nan 8.370 nan 0.000 0.465 201 A N 1.267 124.107 122.820 0.034 0.000 1.873 201 A HA 0.159 4.483 4.320 0.007 0.000 0.215 201 A C 2.486 180.099 177.584 0.049 0.000 1.186 201 A CA 2.308 54.370 52.037 0.042 0.000 0.616 201 A CB -0.991 18.037 19.000 0.046 0.000 0.823 201 A HN 0.352 nan 8.150 nan 0.000 0.442 202 A N -0.099 122.744 122.820 0.038 0.000 1.978 202 A HA 0.122 4.447 4.320 0.007 0.000 0.220 202 A C 2.446 180.038 177.584 0.013 0.000 1.170 202 A CA 2.093 54.167 52.037 0.061 0.000 0.636 202 A CB -0.904 18.057 19.000 -0.065 0.000 0.810 202 A HN 1.056 nan 8.150 nan 0.000 0.448 203 A N -0.390 122.421 122.820 -0.014 0.000 1.930 203 A HA 0.213 4.538 4.320 0.007 0.000 0.217 203 A C 2.436 180.030 177.584 0.016 0.000 1.175 203 A CA 1.922 53.950 52.037 -0.015 0.000 0.627 203 A CB -0.777 18.214 19.000 -0.015 0.000 0.815 203 A HN 0.981 nan 8.150 nan 0.000 0.443 204 A N -0.128 122.711 122.820 0.032 0.000 1.898 204 A HA -0.087 4.237 4.320 0.007 0.000 0.214 204 A C 1.909 179.530 177.584 0.063 0.000 1.183 204 A CA 1.398 53.460 52.037 0.042 0.000 0.622 204 A CB -0.472 18.549 19.000 0.035 0.000 0.824 204 A HN 0.483 nan 8.150 nan 0.000 0.444 205 N N 0.283 119.038 118.700 0.092 0.000 2.244 205 N HA -0.060 4.684 4.740 0.007 0.000 0.183 205 N C 1.594 177.212 175.510 0.181 0.000 1.016 205 N CA 0.931 54.055 53.050 0.123 0.000 0.866 205 N CB -0.441 38.139 38.487 0.156 0.000 0.980 205 N HN 0.486 nan 8.380 nan 0.000 0.430 206 L N 0.212 121.550 121.223 0.192 0.000 2.127 206 L HA -0.137 4.207 4.340 0.007 0.000 0.211 206 L C 1.957 178.823 176.870 -0.007 0.000 1.089 206 L CA 0.733 55.634 54.840 0.101 0.000 0.757 206 L CB -0.121 41.923 42.059 -0.023 0.000 0.899 206 L HN 0.006 nan 8.230 nan 0.000 0.434 207 V N -0.933 119.008 119.914 0.045 0.000 2.500 207 V HA -0.151 3.973 4.120 0.007 0.000 0.243 207 V C 2.503 178.710 176.094 0.188 0.000 1.039 207 V CA 1.272 63.633 62.300 0.101 0.000 1.053 207 V CB -0.413 31.469 31.823 0.098 0.000 0.695 207 V HN 0.395 nan 8.190 nan 0.000 0.463 208 R N 1.541 122.116 120.500 0.125 0.000 2.057 208 R HA -0.066 4.279 4.340 0.007 0.000 0.229 208 R C 0.300 176.684 176.300 0.141 0.000 1.136 208 R CA 1.722 57.892 56.100 0.117 0.000 0.952 208 R CB 0.146 30.480 30.300 0.058 0.000 0.848 208 R HN 0.715 nan 8.270 nan 0.000 0.430 209 N N -0.857 117.892 118.700 0.082 0.000 2.793 209 N HA 0.084 4.829 4.740 0.007 0.000 0.251 209 N C -2.622 172.881 175.510 -0.013 0.000 1.308 209 N CA -1.376 51.708 53.050 0.057 0.000 0.781 209 N CB 1.754 40.252 38.487 0.019 0.000 1.439 209 N HN -0.017 nan 8.380 nan 0.000 0.562 210 P HA -0.129 nan 4.420 nan 0.000 0.234 210 P C 0.876 178.204 177.300 0.046 0.000 1.167 210 P CA 0.996 64.123 63.100 0.043 0.000 0.763 210 P CB 0.356 31.960 31.700 -0.160 0.000 0.835 211 Q N 0.152 119.944 119.800 -0.013 0.000 2.472 211 Q HA -0.053 4.291 4.340 0.007 0.000 0.208 211 Q C 1.913 177.876 176.000 -0.061 0.000 0.958 211 Q CA 0.688 56.486 55.803 -0.009 0.000 0.932 211 Q CB -0.889 27.853 28.738 0.008 0.000 1.007 211 Q HN 0.416 nan 8.270 nan 0.000 0.508 212 M N -1.618 117.874 119.600 -0.181 0.000 2.492 212 M HA 0.217 4.702 4.480 0.007 0.000 0.262 212 M C -0.557 175.518 176.300 -0.375 0.000 1.090 212 M CA 0.488 55.592 55.300 -0.327 0.000 1.110 212 M CB 0.066 32.364 32.600 -0.504 0.000 1.407 212 M HN -0.118 nan 8.290 nan 0.000 0.470 213 F N 1.217 121.136 119.950 -0.052 0.000 2.397 213 F HA 0.376 4.908 4.527 0.008 0.000 0.331 213 F C 0.822 176.598 175.800 -0.040 0.000 1.090 213 F CA -0.824 57.144 58.000 -0.053 0.000 1.065 213 F CB 1.020 39.981 39.000 -0.065 0.000 1.184 213 F HN 0.020 nan 8.300 nan 0.000 0.499 214 D N 0.542 121.054 120.400 0.186 0.000 3.061 214 D HA 0.180 4.824 4.640 0.007 0.000 0.243 214 D C -0.633 175.716 176.300 0.081 0.000 1.572 214 D CA 0.682 54.743 54.000 0.102 0.000 1.269 214 D CB 0.259 41.104 40.800 0.075 0.000 1.023 214 D HN 0.101 nan 8.370 nan 0.000 0.280 215 V N 1.632 121.593 119.914 0.079 0.000 2.547 215 V HA 0.464 4.588 4.120 0.007 0.000 0.299 215 V C 0.005 176.122 176.094 0.038 0.000 1.040 215 V CA -0.642 61.687 62.300 0.048 0.000 0.913 215 V CB 1.845 33.714 31.823 0.076 0.000 0.992 215 V HN 0.207 nan 8.190 nan 0.000 0.449 216 I N 3.798 124.358 120.570 -0.017 0.000 2.436 216 I HA 0.463 4.637 4.170 0.007 0.000 0.289 216 I C -0.887 175.235 176.117 0.009 0.000 1.010 216 I CA -0.718 60.556 61.300 -0.043 0.000 1.098 216 I CB 2.196 40.093 38.000 -0.171 0.000 1.266 216 I HN 0.261 nan 8.210 nan 0.000 0.434 217 V N 5.435 125.391 119.914 0.070 0.000 2.384 217 V HA 0.587 4.711 4.120 0.007 0.000 0.287 217 V C -0.018 176.229 176.094 0.255 0.000 1.020 217 V CA -0.120 62.271 62.300 0.151 0.000 0.850 217 V CB 1.767 33.689 31.823 0.166 0.000 0.987 217 V HN 0.839 nan 8.190 nan 0.000 0.436 218 T N 3.451 118.158 114.554 0.254 0.000 2.754 218 T HA 0.472 4.826 4.350 0.007 0.000 0.296 218 T C -0.837 173.884 174.700 0.036 0.000 1.205 218 T CA -0.612 61.623 62.100 0.226 0.000 1.009 218 T CB 1.773 70.703 68.868 0.102 0.000 1.368 218 T HN 0.710 nan 8.240 nan 0.000 0.509 219 E N 1.247 121.285 120.200 -0.271 0.000 2.312 219 E HA 0.268 4.622 4.350 0.007 0.000 0.259 219 E C 0.761 177.180 176.600 -0.302 0.000 1.122 219 E CA -0.863 55.267 56.400 -0.452 0.000 0.922 219 E CB 0.505 29.785 29.700 -0.700 0.000 1.109 219 E HN 0.493 nan 8.360 nan 0.000 0.442 220 N N 0.546 119.045 118.700 -0.335 0.000 2.036 220 N HA -0.199 4.545 4.740 0.007 0.000 0.199 220 N C 1.585 176.788 175.510 -0.512 0.000 1.036 220 N CA 1.469 54.301 53.050 -0.364 0.000 0.870 220 N CB -0.311 37.916 38.487 -0.433 0.000 1.055 220 N HN 0.270 nan 8.380 nan 0.000 0.436 221 V N 0.199 119.679 119.914 -0.724 0.000 2.255 221 V HA -0.194 3.931 4.120 0.007 0.000 0.243 221 V C 1.948 177.860 176.094 -0.304 0.000 1.038 221 V CA 1.469 63.367 62.300 -0.670 0.000 1.008 221 V CB -0.928 30.474 31.823 -0.702 0.000 0.645 221 V HN 0.237 nan 8.190 nan 0.000 0.449 222 Y N 1.715 121.889 120.300 -0.209 0.000 2.193 222 Y HA -0.174 4.381 4.550 0.009 0.000 0.285 222 Y C 2.545 178.370 175.900 -0.124 0.000 1.166 222 Y CA 1.217 59.232 58.100 -0.141 0.000 1.181 222 Y CB -1.524 36.854 38.460 -0.135 0.000 0.976 222 Y HN 0.277 nan 8.280 nan 0.000 0.520 223 G N -1.015 107.785 108.800 -0.001 0.000 2.448 223 G HA2 -0.226 3.738 3.960 0.007 0.000 0.218 223 G HA3 -0.226 3.738 3.960 0.007 0.000 0.218 223 G C 1.324 176.207 174.900 -0.028 0.000 1.135 223 G CA 0.983 46.066 45.100 -0.028 0.000 0.784 223 G HN 0.372 nan 8.290 nan 0.000 0.543 224 D N 0.522 120.908 120.400 -0.023 0.000 2.123 224 D HA -0.026 4.619 4.640 0.007 0.000 0.200 224 D C 2.454 178.769 176.300 0.025 0.000 0.976 224 D CA 0.531 54.552 54.000 0.034 0.000 0.831 224 D CB -0.098 40.783 40.800 0.135 0.000 0.974 224 D HN 0.355 nan 8.370 nan 0.000 0.469 225 I N -0.092 120.491 120.570 0.021 0.000 2.206 225 I HA -0.176 3.998 4.170 0.007 0.000 0.239 225 I C 2.398 178.510 176.117 -0.009 0.000 1.078 225 I CA 0.506 61.817 61.300 0.018 0.000 1.367 225 I CB -0.184 37.837 38.000 0.035 0.000 1.078 225 I HN 0.020 nan 8.210 nan 0.000 0.413 226 L N -0.088 121.121 121.223 -0.024 0.000 2.079 226 L HA -0.222 4.123 4.340 0.007 0.000 0.210 226 L C 2.690 179.511 176.870 -0.081 0.000 1.081 226 L CA 1.034 55.833 54.840 -0.068 0.000 0.752 226 L CB -0.671 41.325 42.059 -0.105 0.000 0.896 226 L HN 0.212 nan 8.230 nan 0.000 0.433 227 S N -0.107 115.554 115.700 -0.065 0.000 2.351 227 S HA -0.221 4.253 4.470 0.007 0.000 0.220 227 S C 1.586 176.153 174.600 -0.055 0.000 1.035 227 S CA 1.750 59.910 58.200 -0.067 0.000 1.031 227 S CB -0.262 62.908 63.200 -0.051 0.000 0.928 227 S HN 0.444 nan 8.310 nan 0.000 0.433 228 D N 0.710 121.089 120.400 -0.035 0.000 2.123 228 D HA -0.101 4.544 4.640 0.007 0.000 0.196 228 D C 2.014 178.296 176.300 -0.029 0.000 0.992 228 D CA 0.893 54.878 54.000 -0.025 0.000 0.833 228 D CB -0.345 40.449 40.800 -0.009 0.000 0.954 228 D HN 0.497 nan 8.370 nan 0.000 0.455 229 E N 0.193 120.372 120.200 -0.035 0.000 2.051 229 E HA -0.194 4.160 4.350 0.007 0.000 0.192 229 E C 1.988 178.554 176.600 -0.058 0.000 0.991 229 E CA 1.099 57.476 56.400 -0.038 0.000 0.799 229 E CB -0.019 29.656 29.700 -0.042 0.000 0.748 229 E HN 0.182 nan 8.360 nan 0.000 0.449 230 A N 0.537 123.307 122.820 -0.082 0.000 1.908 230 A HA -0.181 4.143 4.320 0.007 0.000 0.218 230 A C 2.393 179.926 177.584 -0.084 0.000 1.181 230 A CA 1.951 53.926 52.037 -0.103 0.000 0.627 230 A CB -0.628 18.296 19.000 -0.126 0.000 0.818 230 A HN 0.274 nan 8.150 nan 0.000 0.445 231 S N -0.829 114.832 115.700 -0.064 0.000 2.368 231 S HA -0.191 4.284 4.470 0.007 0.000 0.225 231 S C 2.161 176.738 174.600 -0.038 0.000 1.030 231 S CA 1.641 59.811 58.200 -0.049 0.000 0.999 231 S CB -0.300 62.879 63.200 -0.036 0.000 0.844 231 S HN 0.656 nan 8.310 nan 0.000 0.459 232 Q N 1.218 121.001 119.800 -0.027 0.000 2.119 232 Q HA 0.060 4.404 4.340 0.007 0.000 0.201 232 Q C 1.825 177.822 176.000 -0.006 0.000 0.972 232 Q CA 1.368 57.165 55.803 -0.010 0.000 0.847 232 Q CB -0.462 28.275 28.738 -0.002 0.000 0.903 232 Q HN 0.574 nan 8.270 nan 0.000 0.433 233 I N -0.125 120.427 120.570 -0.030 0.000 2.179 233 I HA -0.256 3.919 4.170 0.007 0.000 0.242 233 I C 2.033 178.131 176.117 -0.032 0.000 1.088 233 I CA 1.012 62.289 61.300 -0.039 0.000 1.357 233 I CB -0.504 37.395 38.000 -0.168 0.000 1.051 233 I HN 0.259 nan 8.210 nan 0.000 0.409 234 A N -0.117 122.663 122.820 -0.067 0.000 2.131 234 A HA -0.008 4.316 4.320 0.007 0.000 0.220 234 A C 1.844 179.401 177.584 -0.044 0.000 1.158 234 A CA 1.954 53.955 52.037 -0.059 0.000 0.665 234 A CB -0.585 18.373 19.000 -0.071 0.000 0.795 234 A HN 0.628 nan 8.150 nan 0.000 0.460 235 G N -3.064 105.721 108.800 -0.025 0.000 4.399 235 G HA2 0.239 4.203 3.960 0.007 0.000 0.158 235 G HA3 0.239 4.203 3.960 0.007 0.000 0.158 235 G C 0.094 174.989 174.900 -0.009 0.000 1.911 235 G CA 0.628 45.715 45.100 -0.021 0.000 0.926 235 G HN 1.175 nan 8.290 nan 0.000 0.292 236 S N -0.735 114.955 115.700 -0.018 0.000 2.533 236 S HA 0.550 5.024 4.470 0.007 0.000 0.271 236 S C 0.210 174.814 174.600 0.006 0.000 1.143 236 S CA -0.097 58.104 58.200 0.002 0.000 0.891 236 S CB 1.578 64.787 63.200 0.014 0.000 1.105 236 S HN 0.950 nan 8.310 nan 0.000 0.468 237 L N 4.770 126.002 121.223 0.015 0.000 2.240 237 L HA 0.363 4.707 4.340 0.007 0.000 0.211 237 L C 2.060 178.961 176.870 0.051 0.000 1.106 237 L CA 2.335 57.188 54.840 0.021 0.000 0.793 237 L CB -0.690 41.380 42.059 0.019 0.000 0.927 237 L HN 0.876 nan 8.230 nan 0.000 0.446 238 G N -1.307 107.529 108.800 0.060 0.000 2.848 238 G HA2 -0.068 3.896 3.960 0.007 0.000 0.208 238 G HA3 -0.068 3.896 3.960 0.007 0.000 0.208 238 G C 1.122 176.107 174.900 0.142 0.000 1.152 238 G CA 0.226 45.386 45.100 0.099 0.000 0.789 238 G HN 0.353 nan 8.290 nan 0.000 0.531 239 I N 0.687 121.312 120.570 0.091 0.000 4.082 239 I HA 0.372 4.547 4.170 0.007 0.000 0.337 239 I C 1.371 177.520 176.117 0.052 0.000 1.352 239 I CA -0.663 60.684 61.300 0.078 0.000 1.097 239 I CB 0.728 38.733 38.000 0.010 0.000 1.048 239 I HN 0.059 nan 8.210 nan 0.000 0.393 240 A N 3.290 126.137 122.820 0.045 0.000 2.362 240 A HA 0.583 4.908 4.320 0.007 0.000 0.276 240 A C -2.399 175.181 177.584 -0.006 0.000 1.153 240 A CA -1.009 51.032 52.037 0.007 0.000 0.813 240 A CB -0.387 18.609 19.000 -0.006 0.000 1.081 240 A HN -0.022 nan 8.150 nan 0.000 0.507 241 P HA 0.422 nan 4.420 nan 0.000 0.282 241 P C -0.447 176.830 177.300 -0.038 0.000 1.259 241 P CA -0.316 62.766 63.100 -0.030 0.000 0.826 241 P CB 1.802 33.483 31.700 -0.032 0.000 1.064 242 S N -0.183 115.498 115.700 -0.032 0.000 2.556 242 S HA 0.766 5.241 4.470 0.007 0.000 0.271 242 S C -1.670 172.904 174.600 -0.043 0.000 1.135 242 S CA -0.544 57.627 58.200 -0.047 0.000 0.858 242 S CB 1.009 64.171 63.200 -0.064 0.000 1.114 242 S HN 0.694 nan 8.310 nan 0.000 0.468 243 A N 2.929 125.684 122.820 -0.108 0.000 2.539 243 A HA 0.787 5.112 4.320 0.007 0.000 0.296 243 A C -1.415 175.997 177.584 -0.286 0.000 1.073 243 A CA -0.757 51.118 52.037 -0.271 0.000 0.700 243 A CB 1.492 20.353 19.000 -0.232 0.000 1.296 243 A HN 0.719 nan 8.150 nan 0.000 0.405 244 N N 1.574 120.036 118.700 -0.396 0.000 2.576 244 N HA 0.402 5.146 4.740 0.007 0.000 0.269 244 N C -1.475 173.826 175.510 -0.348 0.000 1.058 244 N CA -0.065 52.813 53.050 -0.286 0.000 0.860 244 N CB 1.223 39.592 38.487 -0.196 0.000 1.249 244 N HN 0.596 nan 8.380 nan 0.000 0.525 245 I N 1.260 121.642 120.570 -0.315 0.000 2.359 245 I HA 0.427 4.601 4.170 0.007 0.000 0.294 245 I C 1.056 176.948 176.117 -0.374 0.000 0.987 245 I CA -0.517 60.606 61.300 -0.295 0.000 1.225 245 I CB 1.721 39.607 38.000 -0.190 0.000 1.366 245 I HN 0.336 nan 8.210 nan 0.000 0.466 246 G N 3.337 112.000 108.800 -0.228 0.000 2.932 246 G HA2 0.230 4.195 3.960 0.007 0.000 0.283 246 G HA3 0.230 4.195 3.960 0.007 0.000 0.283 246 G C 0.105 175.008 174.900 0.005 0.000 1.336 246 G CA -0.267 44.760 45.100 -0.122 0.000 1.056 246 G HN 0.533 nan 8.290 nan 0.000 0.522 247 D N -0.415 120.087 120.400 0.170 0.000 2.117 247 D HA -0.046 4.598 4.640 0.007 0.000 0.198 247 D C 1.765 178.116 176.300 0.085 0.000 0.982 247 D CA 1.120 55.204 54.000 0.140 0.000 0.828 247 D CB 0.354 41.260 40.800 0.175 0.000 0.967 247 D HN 0.368 nan 8.370 nan 0.000 0.464 248 K N -0.450 120.003 120.400 0.088 0.000 2.373 248 K HA 0.162 4.487 4.320 0.007 0.000 0.200 248 K C 0.499 177.121 176.600 0.036 0.000 1.054 248 K CA -0.077 56.251 56.287 0.068 0.000 1.065 248 K CB 1.492 34.042 32.500 0.083 0.000 0.886 248 K HN -0.112 nan 8.250 nan 0.000 0.546 249 K N 0.711 121.121 120.400 0.016 0.000 2.501 249 K HA 0.517 4.841 4.320 0.007 0.000 0.252 249 K C -1.912 174.638 176.600 -0.084 0.000 0.934 249 K CA -0.506 55.749 56.287 -0.054 0.000 0.797 249 K CB 2.141 34.566 32.500 -0.125 0.000 1.270 249 K HN 0.011 nan 8.250 nan 0.000 0.431 250 A N 3.539 126.289 122.820 -0.118 0.000 2.384 250 A HA 0.793 5.118 4.320 0.007 0.000 0.312 250 A C -1.729 175.674 177.584 -0.302 0.000 1.113 250 A CA -0.859 51.038 52.037 -0.232 0.000 0.779 250 A CB 1.286 20.162 19.000 -0.206 0.000 1.307 250 A HN 0.698 nan 8.150 nan 0.000 0.436 251 L N 0.858 121.763 121.223 -0.530 0.000 2.409 251 L HA 0.803 5.147 4.340 0.007 0.000 0.272 251 L C -2.043 174.381 176.870 -0.744 0.000 0.980 251 L CA -0.534 54.055 54.840 -0.418 0.000 0.826 251 L CB 1.346 43.277 42.059 -0.213 0.000 1.268 251 L HN 0.656 nan 8.230 nan 0.000 0.407 252 F N 3.293 123.193 119.950 -0.083 0.000 2.482 252 F HA 0.611 5.143 4.527 0.008 0.000 0.331 252 F C -0.004 175.743 175.800 -0.089 0.000 1.115 252 F CA -0.370 57.562 58.000 -0.113 0.000 0.955 252 F CB 1.925 40.823 39.000 -0.170 0.000 1.136 252 F HN 0.508 nan 8.300 nan 0.000 0.452 253 E N 3.068 123.299 120.200 0.051 0.000 2.437 253 E HA 0.553 4.907 4.350 0.007 0.000 0.280 253 E C -3.352 173.235 176.600 -0.022 0.000 1.044 253 E CA -2.379 54.041 56.400 0.034 0.000 0.826 253 E CB 2.809 32.511 29.700 0.003 0.000 1.358 253 E HN 0.150 nan 8.360 nan 0.000 0.459 254 P HA 0.091 nan 4.420 nan 0.000 0.279 254 P C 0.562 177.720 177.300 -0.237 0.000 1.252 254 P CA -0.571 62.407 63.100 -0.204 0.000 0.811 254 P CB 1.678 33.092 31.700 -0.477 0.000 1.035 255 V N 0.208 120.012 119.914 -0.183 0.000 2.591 255 V HA -0.104 4.020 4.120 0.007 0.000 0.249 255 V C 1.252 177.296 176.094 -0.083 0.000 1.053 255 V CA 1.331 63.570 62.300 -0.102 0.000 1.068 255 V CB -1.939 29.861 31.823 -0.039 0.000 0.689 255 V HN 0.719 nan 8.190 nan 0.000 0.462 256 H N 0.106 119.177 119.070 0.000 0.000 2.771 256 H HA 0.521 5.081 4.556 0.007 0.000 0.364 256 H C 0.624 175.933 175.328 -0.033 0.000 1.133 256 H CA -0.088 55.951 56.048 -0.015 0.000 1.423 256 H CB 0.127 29.882 29.762 -0.011 0.000 1.425 256 H HN 0.123 nan 8.280 nan 0.000 0.606 257 G N -0.106 108.790 108.800 0.160 0.000 2.553 257 G HA2 0.341 4.306 3.960 0.007 0.000 0.278 257 G HA3 0.341 4.306 3.960 0.007 0.000 0.278 257 G C 0.934 175.851 174.900 0.027 0.000 1.349 257 G CA -0.521 44.609 45.100 0.051 0.000 1.037 257 G HN 0.942 nan 8.290 nan 0.000 0.508 258 A N -1.203 121.511 122.820 -0.177 0.000 2.015 258 A HA 0.410 4.735 4.320 0.007 0.000 0.219 258 A C 1.913 179.197 177.584 -0.501 0.000 1.163 258 A CA 1.855 53.645 52.037 -0.412 0.000 0.646 258 A CB -0.871 17.648 19.000 -0.802 0.000 0.806 258 A HN 2.516 nan 8.150 nan 0.000 0.448 259 A N -2.079 120.511 122.820 -0.384 0.000 2.303 259 A HA -0.164 4.160 4.320 0.007 0.000 0.286 259 A C 0.444 177.900 177.584 -0.212 0.000 1.429 259 A CA 0.868 52.765 52.037 -0.234 0.000 0.738 259 A CB -2.508 16.385 19.000 -0.177 0.000 1.149 259 A HN 0.614 nan 8.150 nan 0.000 0.364 260 F N 0.931 120.879 119.950 -0.004 0.000 2.365 260 F HA -0.118 4.413 4.527 0.006 0.000 0.300 260 F C 2.222 178.015 175.800 -0.011 0.000 1.090 260 F CA 1.505 59.501 58.000 -0.006 0.000 1.408 260 F CB -0.168 38.830 39.000 -0.003 0.000 1.060 260 F HN 0.712 nan 8.300 nan 0.000 0.534 261 D N 1.014 121.497 120.400 0.139 0.000 2.178 261 D HA -0.183 4.462 4.640 0.007 0.000 0.202 261 D C 1.643 177.969 176.300 0.043 0.000 0.974 261 D CA 1.596 55.642 54.000 0.078 0.000 0.841 261 D CB -0.678 40.151 40.800 0.049 0.000 0.953 261 D HN 0.513 nan 8.370 nan 0.000 0.478 262 I N -2.871 117.710 120.570 0.018 0.000 4.018 262 I HA 0.409 4.583 4.170 0.007 0.000 0.337 262 I C 0.874 176.989 176.117 -0.003 0.000 1.327 262 I CA -0.691 60.607 61.300 -0.004 0.000 1.100 262 I CB 0.253 38.235 38.000 -0.030 0.000 1.025 262 I HN -0.161 nan 8.210 nan 0.000 0.396 263 A N 1.954 124.785 122.820 0.018 0.000 2.546 263 A HA 0.419 4.743 4.320 0.007 0.000 0.243 263 A C 1.546 179.146 177.584 0.027 0.000 1.063 263 A CA 0.884 52.936 52.037 0.024 0.000 0.757 263 A CB -0.615 18.437 19.000 0.087 0.000 0.991 263 A HN 1.087 nan 8.150 nan 0.000 0.503 264 G N 2.018 110.823 108.800 0.009 0.000 2.217 264 G HA2 -0.275 3.690 3.960 0.007 0.000 0.246 264 G HA3 -0.275 3.690 3.960 0.007 0.000 0.246 264 G C 0.834 175.733 174.900 -0.002 0.000 0.990 264 G CA 0.688 45.792 45.100 0.006 0.000 0.627 264 G HN 0.789 nan 8.290 nan 0.000 0.522 265 K N 0.402 120.799 120.400 -0.005 0.000 2.487 265 K HA 0.177 4.501 4.320 0.007 0.000 0.192 265 K C 1.153 177.744 176.600 -0.015 0.000 1.027 265 K CA 0.370 56.651 56.287 -0.009 0.000 1.054 265 K CB -0.036 32.459 32.500 -0.008 0.000 0.824 265 K HN 0.401 nan 8.250 nan 0.000 0.510 266 N N 1.175 119.864 118.700 -0.019 0.000 2.727 266 N HA -0.187 4.558 4.740 0.007 0.000 0.249 266 N C 0.065 175.560 175.510 -0.025 0.000 1.048 266 N CA 0.902 53.938 53.050 -0.023 0.000 0.714 266 N CB -1.139 37.336 38.487 -0.020 0.000 0.959 266 N HN 0.540 nan 8.380 nan 0.000 0.544 267 I N -4.852 115.701 120.570 -0.029 0.000 4.442 267 I HA 0.450 4.624 4.170 0.007 0.000 0.331 267 I C 1.042 177.134 176.117 -0.041 0.000 1.364 267 I CA -0.344 60.938 61.300 -0.031 0.000 1.207 267 I CB 0.412 38.395 38.000 -0.027 0.000 1.298 267 I HN 0.128 nan 8.210 nan 0.000 0.463 268 G N 2.156 110.924 108.800 -0.053 0.000 2.432 268 G HA2 0.009 3.973 3.960 0.007 0.000 0.239 268 G HA3 0.009 3.973 3.960 0.007 0.000 0.239 268 G C -0.612 174.256 174.900 -0.054 0.000 1.291 268 G CA -0.183 44.870 45.100 -0.080 0.000 0.863 268 G HN 0.538 nan 8.290 nan 0.000 0.560 269 N N 2.546 121.210 118.700 -0.060 0.000 2.406 269 N HA 0.229 4.973 4.740 0.007 0.000 0.251 269 N C -1.279 174.276 175.510 0.074 0.000 1.069 269 N CA -1.774 51.284 53.050 0.012 0.000 0.947 269 N CB 1.473 39.983 38.487 0.037 0.000 1.111 269 N HN 0.215 nan 8.380 nan 0.000 0.497 270 P HA 0.006 nan 4.420 nan 0.000 0.249 270 P C 0.667 178.105 177.300 0.230 0.000 1.241 270 P CA 0.453 63.653 63.100 0.167 0.000 0.781 270 P CB 0.359 32.136 31.700 0.128 0.000 1.088 271 T N 0.395 115.079 114.554 0.216 0.000 2.737 271 T HA -0.097 4.258 4.350 0.007 0.000 0.265 271 T C 2.050 176.854 174.700 0.174 0.000 1.038 271 T CA 1.736 63.968 62.100 0.219 0.000 1.144 271 T CB -0.644 68.388 68.868 0.273 0.000 0.866 271 T HN 0.106 nan 8.240 nan 0.000 0.434 272 A N 1.295 124.233 122.820 0.198 0.000 1.883 272 A HA -0.102 4.222 4.320 0.007 0.000 0.217 272 A C 2.027 179.677 177.584 0.110 0.000 1.186 272 A CA 1.662 53.785 52.037 0.145 0.000 0.624 272 A CB -1.114 17.999 19.000 0.188 0.000 0.822 272 A HN 0.461 nan 8.150 nan 0.000 0.444 273 F N 0.039 120.016 119.950 0.046 0.000 2.095 273 F HA -0.176 4.355 4.527 0.007 0.000 0.298 273 F C 1.847 177.638 175.800 -0.015 0.000 1.104 273 F CA 1.731 59.735 58.000 0.006 0.000 1.232 273 F CB -0.325 38.693 39.000 0.029 0.000 0.987 273 F HN 0.150 nan 8.300 nan 0.000 0.475 274 L N -0.011 121.208 121.223 -0.007 0.000 2.141 274 L HA -0.133 4.211 4.340 0.007 0.000 0.209 274 L C 2.210 178.982 176.870 -0.163 0.000 1.094 274 L CA 1.447 56.229 54.840 -0.097 0.000 0.763 274 L CB -1.079 41.022 42.059 0.071 0.000 0.908 274 L HN 0.211 nan 8.230 nan 0.000 0.437 275 L N -1.252 119.914 121.223 -0.096 0.000 2.313 275 L HA -0.110 4.234 4.340 0.007 0.000 0.214 275 L C 2.453 179.216 176.870 -0.178 0.000 1.119 275 L CA 1.008 55.785 54.840 -0.105 0.000 0.809 275 L CB -0.471 41.570 42.059 -0.029 0.000 0.933 275 L HN 0.363 nan 8.230 nan 0.000 0.449 276 S N -1.286 114.282 115.700 -0.221 0.000 2.453 276 S HA -0.073 4.401 4.470 0.007 0.000 0.231 276 S C 1.807 176.136 174.600 -0.452 0.000 1.005 276 S CA 0.601 58.669 58.200 -0.220 0.000 0.949 276 S CB -0.406 62.706 63.200 -0.146 0.000 0.774 276 S HN 0.163 nan 8.310 nan 0.000 0.510 277 V N 1.739 121.309 119.914 -0.573 0.000 2.548 277 V HA -0.063 4.062 4.120 0.007 0.000 0.249 277 V C 2.910 178.482 176.094 -0.869 0.000 1.055 277 V CA 1.694 63.539 62.300 -0.759 0.000 1.065 277 V CB -0.884 30.528 31.823 -0.686 0.000 0.681 277 V HN 0.655 nan 8.190 nan 0.000 0.462 278 S N -0.535 114.848 115.700 -0.528 0.000 2.399 278 S HA -0.181 4.294 4.470 0.007 0.000 0.231 278 S C 1.969 176.392 174.600 -0.294 0.000 1.022 278 S CA 1.713 59.716 58.200 -0.329 0.000 0.983 278 S CB -0.220 62.870 63.200 -0.184 0.000 0.803 278 S HN 0.532 nan 8.310 nan 0.000 0.480 279 M N 0.266 119.650 119.600 -0.360 0.000 2.193 279 M HA 0.041 4.525 4.480 0.007 0.000 0.265 279 M C 2.387 178.329 176.300 -0.597 0.000 1.071 279 M CA 1.417 56.550 55.300 -0.277 0.000 1.140 279 M CB -0.409 32.146 32.600 -0.076 0.000 1.369 279 M HN 0.414 nan 8.290 nan 0.000 0.423 280 M N -0.153 118.671 119.600 -1.294 0.000 2.106 280 M HA -0.269 4.215 4.480 0.007 0.000 0.259 280 M C 1.873 177.809 176.300 -0.607 0.000 1.068 280 M CA 1.952 56.334 55.300 -1.530 0.000 1.100 280 M CB -0.160 31.631 32.600 -1.348 0.000 1.351 280 M HN 0.155 nan 8.290 nan 0.000 0.404 281 Y N 0.446 120.509 120.300 -0.395 0.000 2.181 281 Y HA -0.218 4.337 4.550 0.008 0.000 0.288 281 Y C 2.403 178.212 175.900 -0.151 0.000 1.146 281 Y CA 1.788 59.766 58.100 -0.204 0.000 1.164 281 Y CB -1.216 37.179 38.460 -0.108 0.000 0.982 281 Y HN 0.440 nan 8.280 nan 0.000 0.515 282 E N 0.099 120.312 120.200 0.022 0.000 2.160 282 E HA -0.270 4.084 4.350 0.007 0.000 0.195 282 E C 2.248 178.886 176.600 0.063 0.000 0.991 282 E CA 1.191 57.628 56.400 0.063 0.000 0.810 282 E CB 0.040 29.784 29.700 0.073 0.000 0.742 282 E HN 0.110 nan 8.360 nan 0.000 0.466 283 R N 0.091 120.568 120.500 -0.038 0.000 2.193 283 R HA 0.055 4.399 4.340 0.007 0.000 0.213 283 R C 1.803 177.986 176.300 -0.195 0.000 1.055 283 R CA 1.158 57.234 56.100 -0.039 0.000 0.995 283 R CB -0.119 30.237 30.300 0.093 0.000 0.893 283 R HN 0.248 nan 8.270 nan 0.000 0.459 284 M N -1.000 118.387 119.600 -0.355 0.000 2.562 284 M HA -0.007 4.478 4.480 0.007 0.000 0.257 284 M C 1.053 177.163 176.300 -0.318 0.000 1.099 284 M CA 0.876 55.773 55.300 -0.673 0.000 1.099 284 M CB -0.021 31.860 32.600 -1.198 0.000 1.427 284 M HN 0.133 nan 8.290 nan 0.000 0.489 285 Y N 0.972 121.169 120.300 -0.172 0.000 2.448 285 Y HA 0.025 4.579 4.550 0.007 0.000 0.289 285 Y C 1.744 177.633 175.900 -0.018 0.000 1.114 285 Y CA 1.184 59.280 58.100 -0.007 0.000 1.235 285 Y CB 0.171 38.652 38.460 0.034 0.000 1.045 285 Y HN 0.182 nan 8.280 nan 0.000 0.554 286 E N -0.006 120.101 120.200 -0.155 0.000 2.285 286 E HA -0.032 4.323 4.350 0.007 0.000 0.194 286 E C 1.570 178.081 176.600 -0.148 0.000 0.997 286 E CA 0.780 57.053 56.400 -0.212 0.000 0.845 286 E CB 0.095 29.713 29.700 -0.136 0.000 0.782 286 E HN 0.480 nan 8.360 nan 0.000 0.491 287 L N -0.673 120.506 121.223 -0.072 0.000 2.590 287 L HA 0.133 4.478 4.340 0.007 0.000 0.227 287 L C 1.932 178.839 176.870 0.062 0.000 1.099 287 L CA 0.186 55.046 54.840 0.033 0.000 0.872 287 L CB 0.566 42.713 42.059 0.148 0.000 1.088 287 L HN -0.014 nan 8.230 nan 0.000 0.479 288 S N -1.121 114.593 115.700 0.022 0.000 2.663 288 S HA 0.070 4.544 4.470 0.007 0.000 0.247 288 S C 0.996 175.587 174.600 -0.015 0.000 1.074 288 S CA 0.215 58.445 58.200 0.050 0.000 0.955 288 S CB 0.214 63.527 63.200 0.188 0.000 0.901 288 S HN 0.446 nan 8.310 nan 0.000 0.505 289 N N 1.547 120.149 118.700 -0.163 0.000 2.857 289 N HA -0.196 4.549 4.740 0.007 0.000 0.242 289 N C -0.847 174.645 175.510 -0.030 0.000 0.983 289 N CA 1.182 54.059 53.050 -0.288 0.000 0.934 289 N CB -1.064 37.313 38.487 -0.183 0.000 1.115 289 N HN 0.447 nan 8.380 nan 0.000 0.593 290 D N 0.506 120.999 120.400 0.155 0.000 2.344 290 D HA 0.086 4.730 4.640 0.007 0.000 0.253 290 D C 0.451 176.987 176.300 0.393 0.000 1.255 290 D CA -0.175 53.972 54.000 0.245 0.000 0.894 290 D CB 0.385 41.346 40.800 0.269 0.000 1.067 290 D HN 0.305 nan 8.370 nan 0.000 0.492 291 D N 2.724 123.324 120.400 0.334 0.000 2.390 291 D HA -0.156 4.488 4.640 0.007 0.000 0.235 291 D C 1.597 177.946 176.300 0.081 0.000 1.040 291 D CA 0.197 54.366 54.000 0.282 0.000 0.923 291 D CB -0.224 40.671 40.800 0.157 0.000 0.886 291 D HN 0.409 nan 8.370 nan 0.000 0.532 292 R N -0.442 120.080 120.500 0.038 0.000 2.096 292 R HA -0.191 4.153 4.340 0.007 0.000 0.235 292 R C 1.124 177.266 176.300 -0.263 0.000 1.127 292 R CA 1.155 57.166 56.100 -0.148 0.000 0.968 292 R CB -0.212 29.915 30.300 -0.290 0.000 0.861 292 R HN 0.298 nan 8.270 nan 0.000 0.440 293 Y N -0.469 119.799 120.300 -0.054 0.000 2.365 293 Y HA -0.055 4.500 4.550 0.008 0.000 0.293 293 Y C 2.208 177.982 175.900 -0.210 0.000 1.119 293 Y CA 0.176 58.184 58.100 -0.154 0.000 1.203 293 Y CB -0.048 38.416 38.460 0.007 0.000 1.026 293 Y HN 0.043 nan 8.280 nan 0.000 0.549 294 I N 0.938 121.486 120.570 -0.036 0.000 2.286 294 I HA -0.288 3.886 4.170 0.007 0.000 0.248 294 I C 1.864 177.823 176.117 -0.263 0.000 1.115 294 I CA 1.718 62.867 61.300 -0.251 0.000 1.392 294 I CB -0.531 37.087 38.000 -0.637 0.000 1.065 294 I HN 0.281 nan 8.210 nan 0.000 0.418 295 K N 0.301 120.523 120.400 -0.296 0.000 2.057 295 K HA -0.118 4.206 4.320 0.007 0.000 0.207 295 K C 2.083 178.281 176.600 -0.671 0.000 1.049 295 K CA 1.451 57.511 56.287 -0.378 0.000 0.931 295 K CB -0.129 32.203 32.500 -0.280 0.000 0.714 295 K HN 0.310 nan 8.250 nan 0.000 0.440 296 A N 0.612 122.918 122.820 -0.858 0.000 1.969 296 A HA -0.151 4.174 4.320 0.007 0.000 0.218 296 A C 2.175 179.570 177.584 -0.315 0.000 1.169 296 A CA 1.817 53.326 52.037 -0.879 0.000 0.635 296 A CB -0.485 17.942 19.000 -0.955 0.000 0.810 296 A HN 0.239 nan 8.150 nan 0.000 0.445 297 S N -0.894 114.720 115.700 -0.143 0.000 2.355 297 S HA -0.132 4.343 4.470 0.007 0.000 0.222 297 S C 2.242 176.789 174.600 -0.088 0.000 1.031 297 S CA 0.978 59.192 58.200 0.023 0.000 0.993 297 S CB -0.307 62.901 63.200 0.013 0.000 0.859 297 S HN 0.524 nan 8.310 nan 0.000 0.453 298 R N 1.003 121.414 120.500 -0.148 0.000 2.115 298 R HA 0.098 4.443 4.340 0.007 0.000 0.230 298 R C 2.381 178.606 176.300 -0.126 0.000 1.111 298 R CA 1.208 57.224 56.100 -0.141 0.000 0.976 298 R CB -1.171 29.049 30.300 -0.132 0.000 0.870 298 R HN 0.513 nan 8.270 nan 0.000 0.445 299 A N 1.139 123.880 122.820 -0.131 0.000 1.929 299 A HA -0.055 4.269 4.320 0.007 0.000 0.216 299 A C 2.118 179.685 177.584 -0.027 0.000 1.176 299 A CA 0.669 52.672 52.037 -0.058 0.000 0.628 299 A CB -0.354 18.631 19.000 -0.024 0.000 0.816 299 A HN 0.186 nan 8.150 nan 0.000 0.444 300 L N -0.214 120.992 121.223 -0.029 0.000 2.131 300 L HA -0.067 4.278 4.340 0.007 0.000 0.206 300 L C 2.180 179.022 176.870 -0.047 0.000 1.087 300 L CA 2.351 57.196 54.840 0.009 0.000 0.767 300 L CB -0.742 41.356 42.059 0.066 0.000 0.917 300 L HN 0.641 nan 8.230 nan 0.000 0.441 301 E N -0.251 119.872 120.200 -0.128 0.000 2.106 301 E HA -0.215 4.139 4.350 0.007 0.000 0.192 301 E C 1.600 177.969 176.600 -0.384 0.000 0.984 301 E CA 0.945 57.174 56.400 -0.285 0.000 0.806 301 E CB 0.204 29.698 29.700 -0.344 0.000 0.750 301 E HN 0.510 nan 8.360 nan 0.000 0.458 302 N N 0.226 118.794 118.700 -0.220 0.000 2.354 302 N HA -0.045 4.699 4.740 0.007 0.000 0.179 302 N C 1.551 177.063 175.510 0.004 0.000 1.021 302 N CA 0.901 53.877 53.050 -0.123 0.000 0.887 302 N CB -0.047 38.400 38.487 -0.066 0.000 0.974 302 N HN 0.172 nan 8.380 nan 0.000 0.437 303 A N 1.330 124.158 122.820 0.014 0.000 1.902 303 A HA -0.054 4.270 4.320 0.007 0.000 0.217 303 A C 2.268 179.928 177.584 0.128 0.000 1.181 303 A CA 0.845 52.921 52.037 0.066 0.000 0.623 303 A CB -0.555 18.481 19.000 0.060 0.000 0.818 303 A HN 0.174 nan 8.150 nan 0.000 0.443 304 I N -1.716 118.941 120.570 0.145 0.000 2.202 304 I HA -0.238 3.937 4.170 0.007 0.000 0.242 304 I C 2.261 178.665 176.117 0.477 0.000 1.091 304 I CA 1.174 62.649 61.300 0.293 0.000 1.368 304 I CB -0.419 37.742 38.000 0.268 0.000 1.058 304 I HN 0.334 nan 8.210 nan 0.000 0.410 305 Y N 0.066 120.438 120.300 0.119 0.000 2.293 305 Y HA -0.163 4.392 4.550 0.007 0.000 0.291 305 Y C 2.297 178.276 175.900 0.130 0.000 1.137 305 Y CA 0.610 58.776 58.100 0.109 0.000 1.202 305 Y CB -0.752 37.734 38.460 0.043 0.000 0.990 305 Y HN 0.109 nan 8.280 nan 0.000 0.537 306 L N -0.470 120.910 121.223 0.261 0.000 2.093 306 L HA -0.122 4.223 4.340 0.007 0.000 0.208 306 L C 2.553 179.506 176.870 0.137 0.000 1.085 306 L CA 1.359 56.296 54.840 0.163 0.000 0.755 306 L CB -1.119 41.007 42.059 0.112 0.000 0.904 306 L HN 0.198 nan 8.230 nan 0.000 0.435 307 V N -4.405 115.600 119.914 0.151 0.000 2.548 307 V HA -0.229 3.895 4.120 0.007 0.000 0.249 307 V C 2.205 178.302 176.094 0.005 0.000 1.055 307 V CA 1.098 63.433 62.300 0.059 0.000 1.065 307 V CB -1.297 30.539 31.823 0.022 0.000 0.681 307 V HN 0.316 nan 8.190 nan 0.000 0.462 308 Y N 0.981 121.314 120.300 0.054 0.000 2.373 308 Y HA 0.059 4.614 4.550 0.007 0.000 0.293 308 Y C 2.672 178.576 175.900 0.006 0.000 1.129 308 Y CA 1.977 60.089 58.100 0.019 0.000 1.226 308 Y CB -0.071 38.382 38.460 -0.012 0.000 1.000 308 Y HN 0.219 nan 8.280 nan 0.000 0.549 309 K N 0.208 120.697 120.400 0.147 0.000 2.305 309 K HA -0.085 4.239 4.320 0.007 0.000 0.199 309 K C 1.433 178.065 176.600 0.052 0.000 1.047 309 K CA 0.991 57.331 56.287 0.088 0.000 0.976 309 K CB 0.159 32.710 32.500 0.085 0.000 0.765 309 K HN 0.357 nan 8.250 nan 0.000 0.474 310 E N -0.083 120.141 120.200 0.040 0.000 2.190 310 E HA 0.020 4.375 4.350 0.007 0.000 0.191 310 E C 0.033 176.634 176.600 0.001 0.000 0.978 310 E CA 0.078 56.489 56.400 0.019 0.000 0.839 310 E CB 0.406 30.116 29.700 0.018 0.000 0.787 310 E HN 0.120 nan 8.360 nan 0.000 0.473 311 R N 0.011 120.499 120.500 -0.019 0.000 3.936 311 R HA -0.205 4.140 4.340 0.007 0.000 0.366 311 R C 1.119 177.393 176.300 -0.043 0.000 1.158 311 R CA 1.466 57.543 56.100 -0.039 0.000 0.969 311 R CB -2.261 28.031 30.300 -0.014 0.000 1.504 311 R HN 0.443 nan 8.270 nan 0.000 0.538 312 K N -0.668 119.708 120.400 -0.040 0.000 2.314 312 K HA 0.304 4.628 4.320 0.007 0.000 0.198 312 K C 0.852 177.427 176.600 -0.042 0.000 1.045 312 K CA 1.158 57.426 56.287 -0.031 0.000 0.988 312 K CB 0.652 33.142 32.500 -0.016 0.000 0.783 312 K HN 0.140 nan 8.250 nan 0.000 0.484 313 A N 1.984 124.765 122.820 -0.065 0.000 3.410 313 A HA 0.416 4.741 4.320 0.007 0.000 0.276 313 A C -0.832 176.685 177.584 -0.112 0.000 0.995 313 A CA -0.777 51.219 52.037 -0.068 0.000 0.934 313 A CB 0.113 19.086 19.000 -0.044 0.000 1.191 313 A HN 0.144 nan 8.150 nan 0.000 0.511 314 L N 0.836 121.983 121.223 -0.127 0.000 2.334 314 L HA 0.611 4.955 4.340 0.007 0.000 0.270 314 L C 0.984 177.798 176.870 -0.093 0.000 1.018 314 L CA -0.834 53.903 54.840 -0.170 0.000 0.811 314 L CB 2.061 43.990 42.059 -0.217 0.000 1.271 314 L HN 0.585 nan 8.230 nan 0.000 0.443 315 T N -2.482 112.027 114.554 -0.075 0.000 2.849 315 T HA 0.231 4.586 4.350 0.007 0.000 0.284 315 T C -2.055 172.630 174.700 -0.026 0.000 1.004 315 T CA -1.713 60.363 62.100 -0.039 0.000 1.021 315 T CB 1.180 70.033 68.868 -0.026 0.000 1.013 315 T HN 0.324 nan 8.240 nan 0.000 0.527 316 P HA -0.161 nan 4.420 nan 0.000 0.217 316 P C 1.395 178.691 177.300 -0.007 0.000 1.148 316 P CA 1.184 64.275 63.100 -0.015 0.000 0.828 316 P CB -0.054 31.636 31.700 -0.016 0.000 0.783 317 D N -0.448 119.949 120.400 -0.005 0.000 2.218 317 D HA -0.102 4.542 4.640 0.007 0.000 0.204 317 D C 1.206 177.519 176.300 0.023 0.000 0.976 317 D CA 1.376 55.378 54.000 0.003 0.000 0.853 317 D CB -0.561 40.237 40.800 -0.003 0.000 0.939 317 D HN 0.214 nan 8.370 nan 0.000 0.481 318 V N -4.276 115.658 119.914 0.034 0.000 3.006 318 V HA 0.657 4.781 4.120 0.007 0.000 0.357 318 V C 1.209 177.322 176.094 0.031 0.000 1.377 318 V CA -0.041 62.293 62.300 0.057 0.000 1.198 318 V CB -0.073 31.830 31.823 0.133 0.000 1.216 318 V HN 0.315 nan 8.190 nan 0.000 0.520 319 G N -0.605 108.201 108.800 0.011 0.000 2.157 319 G HA2 -0.137 3.827 3.960 0.007 0.000 0.248 319 G HA3 -0.137 3.827 3.960 0.007 0.000 0.248 319 G C 0.607 175.501 174.900 -0.011 0.000 0.979 319 G CA 0.147 45.249 45.100 0.002 0.000 0.650 319 G HN 1.392 nan 8.290 nan 0.000 0.529 320 G N -0.120 108.666 108.800 -0.022 0.000 2.525 320 G HA2 0.569 4.533 3.960 0.007 0.000 0.287 320 G HA3 0.569 4.533 3.960 0.007 0.000 0.287 320 G C 0.426 175.310 174.900 -0.026 0.000 1.350 320 G CA 0.237 45.317 45.100 -0.034 0.000 1.039 320 G HN 1.081 nan 8.290 nan 0.000 0.513 321 N N -2.080 116.604 118.700 -0.028 0.000 2.232 321 N HA 0.423 5.167 4.740 0.007 0.000 0.240 321 N C 0.082 175.578 175.510 -0.024 0.000 1.307 321 N CA 0.144 53.180 53.050 -0.022 0.000 0.859 321 N CB 0.901 39.377 38.487 -0.017 0.000 1.260 321 N HN 0.586 nan 8.380 nan 0.000 0.501 322 A N 0.356 123.158 122.820 -0.031 0.000 2.264 322 A HA 0.708 5.032 4.320 0.007 0.000 0.304 322 A C 0.670 178.237 177.584 -0.028 0.000 1.100 322 A CA -0.181 51.838 52.037 -0.030 0.000 0.839 322 A CB 0.280 19.258 19.000 -0.037 0.000 1.121 322 A HN 0.380 nan 8.150 nan 0.000 0.496 323 T N -2.464 112.075 114.554 -0.025 0.000 2.849 323 T HA 0.331 4.686 4.350 0.007 0.000 0.276 323 T C 1.214 175.901 174.700 -0.023 0.000 0.971 323 T CA 0.454 62.540 62.100 -0.023 0.000 0.949 323 T CB 0.804 69.659 68.868 -0.021 0.000 1.093 323 T HN 0.759 nan 8.240 nan 0.000 0.545 324 T N -0.670 113.871 114.554 -0.021 0.000 2.833 324 T HA -0.135 4.220 4.350 0.007 0.000 0.269 324 T C 1.451 176.143 174.700 -0.014 0.000 1.054 324 T CA 1.759 63.850 62.100 -0.016 0.000 1.135 324 T CB -0.971 67.885 68.868 -0.020 0.000 0.869 324 T HN 0.600 nan 8.240 nan 0.000 0.466 325 D N 0.989 121.377 120.400 -0.020 0.000 2.117 325 D HA -0.088 4.557 4.640 0.007 0.000 0.198 325 D C 1.891 178.179 176.300 -0.019 0.000 0.982 325 D CA 1.178 55.163 54.000 -0.025 0.000 0.828 325 D CB -0.255 40.527 40.800 -0.030 0.000 0.967 325 D HN 0.507 nan 8.370 nan 0.000 0.464 326 D N 0.512 120.902 120.400 -0.017 0.000 2.144 326 D HA -0.119 4.525 4.640 0.007 0.000 0.200 326 D C 2.214 178.510 176.300 -0.006 0.000 0.978 326 D CA 0.280 54.273 54.000 -0.012 0.000 0.833 326 D CB -0.148 40.641 40.800 -0.017 0.000 0.961 326 D HN 0.142 nan 8.370 nan 0.000 0.470 327 L N 1.061 122.278 121.223 -0.010 0.000 2.056 327 L HA -0.064 4.280 4.340 0.007 0.000 0.207 327 L C 2.171 179.059 176.870 0.030 0.000 1.078 327 L CA 1.254 56.090 54.840 -0.007 0.000 0.749 327 L CB -0.524 41.525 42.059 -0.018 0.000 0.901 327 L HN -0.038 nan 8.230 nan 0.000 0.433 328 I N -0.352 120.239 120.570 0.034 0.000 2.286 328 I HA -0.286 3.888 4.170 0.007 0.000 0.248 328 I C 2.150 178.317 176.117 0.083 0.000 1.115 328 I CA 1.022 62.358 61.300 0.060 0.000 1.392 328 I CB -0.478 37.541 38.000 0.033 0.000 1.065 328 I HN 0.401 nan 8.210 nan 0.000 0.418 329 N N 0.560 119.288 118.700 0.048 0.000 2.166 329 N HA -0.173 4.571 4.740 0.007 0.000 0.186 329 N C 1.731 177.315 175.510 0.124 0.000 1.019 329 N CA 1.150 54.244 53.050 0.073 0.000 0.856 329 N CB -0.093 38.409 38.487 0.025 0.000 0.993 329 N HN 0.345 nan 8.380 nan 0.000 0.426 330 E N 0.896 121.143 120.200 0.079 0.000 2.150 330 E HA -0.041 4.314 4.350 0.007 0.000 0.193 330 E C 2.080 178.735 176.600 0.092 0.000 0.985 330 E CA 0.396 56.838 56.400 0.070 0.000 0.814 330 E CB -0.023 29.697 29.700 0.033 0.000 0.752 330 E HN 0.476 nan 8.360 nan 0.000 0.466 331 I N -0.294 120.344 120.570 0.113 0.000 2.500 331 I HA -0.218 3.957 4.170 0.007 0.000 0.252 331 I C 2.262 178.464 176.117 0.142 0.000 1.142 331 I CA 0.600 61.973 61.300 0.123 0.000 1.451 331 I CB -0.231 37.848 38.000 0.131 0.000 1.093 331 I HN 0.026 nan 8.210 nan 0.000 0.430 332 Y N 1.981 122.307 120.300 0.043 0.000 2.373 332 Y HA -0.123 4.431 4.550 0.007 0.000 0.293 332 Y C 2.246 178.166 175.900 0.034 0.000 1.129 332 Y CA 1.363 59.487 58.100 0.041 0.000 1.226 332 Y CB -0.092 38.388 38.460 0.033 0.000 1.000 332 Y HN 0.161 nan 8.280 nan 0.000 0.549 333 N N 0.023 118.788 118.700 0.108 0.000 2.290 333 N HA -0.057 4.687 4.740 0.007 0.000 0.179 333 N C 1.103 176.609 175.510 -0.007 0.000 1.016 333 N CA 1.053 54.126 53.050 0.038 0.000 0.871 333 N CB -0.107 38.426 38.487 0.077 0.000 0.987 333 N HN 0.345 nan 8.380 nan 0.000 0.431 334 K N 0.383 120.793 120.400 0.018 0.000 2.458 334 K HA 0.100 4.424 4.320 0.007 0.000 0.194 334 K C 1.064 177.665 176.600 0.001 0.000 1.024 334 K CA -0.086 56.210 56.287 0.015 0.000 1.108 334 K CB 0.324 32.847 32.500 0.040 0.000 0.846 334 K HN -0.026 nan 8.250 nan 0.000 0.518 335 L N -0.082 121.120 121.223 -0.035 0.000 2.162 335 L HA 0.102 4.446 4.340 0.007 0.000 0.205 335 L C 0.833 177.672 176.870 -0.052 0.000 1.086 335 L CA 1.350 56.169 54.840 -0.035 0.000 0.778 335 L CB 0.097 42.111 42.059 -0.074 0.000 0.928 335 L HN 0.292 nan 8.230 nan 0.000 0.446 336 G N 0.000 108.738 108.800 -0.104 0.000 5.446 336 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 336 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 336 G CA 0.000 45.037 45.100 -0.105 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925