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 1m2q_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLCGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAENS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.743 174.600 0.239 0.000 1.055 7 S CA 0.000 58.373 58.200 0.288 0.000 1.107 7 S CB 0.000 63.449 63.200 0.415 0.000 0.593 8 K N 1.970 122.512 120.400 0.237 0.000 2.532 8 K HA 0.854 5.215 4.320 0.068 0.000 0.265 8 K C -0.435 176.282 176.600 0.196 0.000 0.948 8 K CA -0.852 55.589 56.287 0.256 0.000 0.842 8 K CB 1.525 34.156 32.500 0.218 0.000 1.392 8 K HN 0.845 nan 8.250 nan 0.000 0.436 9 A N 1.961 124.860 122.820 0.131 0.000 2.531 9 A HA 0.103 4.464 4.320 0.068 0.000 0.236 9 A C 0.492 178.123 177.584 0.077 0.000 1.062 9 A CA -0.110 51.922 52.037 -0.009 0.000 0.760 9 A CB 0.012 18.860 19.000 -0.254 0.000 0.995 9 A HN 0.860 nan 8.150 nan 0.000 0.501 10 R N 0.354 120.887 120.500 0.056 0.000 2.240 10 R HA 0.102 4.483 4.340 0.068 0.000 0.203 10 R C 0.266 176.555 176.300 -0.020 0.000 1.011 10 R CA 1.159 57.277 56.100 0.031 0.000 1.007 10 R CB -0.191 30.123 30.300 0.024 0.000 0.911 10 R HN 0.744 nan 8.270 nan 0.000 0.468 11 V N -4.774 115.111 119.914 -0.048 0.000 3.007 11 V HA 0.319 4.480 4.120 0.068 0.000 0.311 11 V C -0.755 175.279 176.094 -0.101 0.000 1.120 11 V CA -1.353 60.807 62.300 -0.233 0.000 0.980 11 V CB 1.438 32.946 31.823 -0.525 0.000 1.033 11 V HN 0.366 nan 8.190 nan 0.000 0.429 12 Y N 0.479 120.798 120.300 0.032 0.000 3.721 12 Y HA -0.274 4.317 4.550 0.069 0.000 0.218 12 Y C 1.669 177.734 175.900 0.275 0.000 1.188 12 Y CA 0.815 58.948 58.100 0.056 0.000 1.607 12 Y CB -2.112 36.233 38.460 -0.192 0.000 1.496 12 Y HN 1.076 nan 8.280 nan 0.000 0.626 13 A N 0.293 123.332 122.820 0.364 0.000 1.930 13 A HA -0.149 4.212 4.320 0.068 0.000 0.217 13 A C 1.869 179.668 177.584 0.358 0.000 1.175 13 A CA 1.675 53.980 52.037 0.447 0.000 0.627 13 A CB -0.268 18.920 19.000 0.313 0.000 0.815 13 A HN 0.504 nan 8.150 nan 0.000 0.443 14 D N -0.655 119.889 120.400 0.240 0.000 2.358 14 D HA 0.137 4.817 4.640 0.068 0.000 0.224 14 D C 1.151 177.538 176.300 0.145 0.000 1.123 14 D CA 0.229 54.326 54.000 0.160 0.000 0.833 14 D CB -0.515 40.354 40.800 0.116 0.000 0.946 14 D HN 0.137 nan 8.370 nan 0.000 0.505 15 V N 1.100 121.129 119.914 0.192 0.000 2.255 15 V HA -0.256 3.905 4.120 0.068 0.000 0.247 15 V C 1.988 178.141 176.094 0.098 0.000 1.051 15 V CA 1.764 64.141 62.300 0.129 0.000 1.018 15 V CB -0.496 31.412 31.823 0.141 0.000 0.641 15 V HN 0.345 nan 8.190 nan 0.000 0.445 16 N N -0.337 118.429 118.700 0.110 0.000 2.494 16 N HA -0.022 4.759 4.740 0.068 0.000 0.182 16 N C 1.587 177.140 175.510 0.072 0.000 1.076 16 N CA 0.703 53.808 53.050 0.092 0.000 0.908 16 N CB 0.369 38.755 38.487 -0.170 0.000 0.967 16 N HN 0.365 nan 8.380 nan 0.000 0.449 17 V N 1.114 121.066 119.914 0.062 0.000 2.453 17 V HA -0.068 4.093 4.120 0.068 0.000 0.247 17 V C 2.204 178.376 176.094 0.130 0.000 1.048 17 V CA 1.039 63.389 62.300 0.082 0.000 1.049 17 V CB -0.214 31.645 31.823 0.060 0.000 0.672 17 V HN 0.208 nan 8.190 nan 0.000 0.457 18 L N -0.938 120.350 121.223 0.109 0.000 2.341 18 L HA 0.064 4.445 4.340 0.068 0.000 0.214 18 L C 1.322 178.246 176.870 0.091 0.000 1.115 18 L CA 0.579 55.472 54.840 0.087 0.000 0.820 18 L CB -0.168 41.925 42.059 0.057 0.000 0.944 18 L HN 0.214 nan 8.230 nan 0.000 0.452 19 R N 0.185 120.759 120.500 0.122 0.000 2.500 19 R HA 0.294 4.675 4.340 0.068 0.000 0.275 19 R C -2.201 174.222 176.300 0.205 0.000 1.051 19 R CA -1.925 54.233 56.100 0.097 0.000 1.088 19 R CB 0.074 30.335 30.300 -0.064 0.000 1.063 19 R HN -0.178 nan 8.270 nan 0.000 0.511 20 P HA -0.069 nan 4.420 nan 0.000 0.266 20 P C 0.047 177.267 177.300 -0.132 0.000 1.195 20 P CA 0.162 63.276 63.100 0.023 0.000 0.768 20 P CB 0.558 32.256 31.700 -0.004 0.000 0.838 21 K N 2.133 122.353 120.400 -0.300 0.000 2.286 21 K HA -0.233 4.127 4.320 0.068 0.000 0.203 21 K C 0.960 176.955 176.600 -1.009 0.000 1.045 21 K CA 1.598 57.305 56.287 -0.966 0.000 0.935 21 K CB 0.018 32.140 32.500 -0.631 0.000 0.737 21 K HN 0.359 nan 8.250 nan 0.000 0.460 22 E N -0.788 119.128 120.200 -0.474 0.000 2.338 22 E HA -0.166 4.225 4.350 0.068 0.000 0.197 22 E C 1.310 177.768 176.600 -0.236 0.000 1.007 22 E CA 0.753 56.961 56.400 -0.320 0.000 0.849 22 E CB -0.245 29.358 29.700 -0.162 0.000 0.774 22 E HN 0.436 nan 8.360 nan 0.000 0.506 23 Y N 0.186 120.303 120.300 -0.305 0.000 2.220 23 Y HA -0.143 4.448 4.550 0.067 0.000 0.291 23 Y C 1.521 177.361 175.900 -0.100 0.000 1.129 23 Y CA 1.572 59.621 58.100 -0.085 0.000 1.161 23 Y CB 0.043 38.549 38.460 0.076 0.000 0.997 23 Y HN 0.235 nan 8.280 nan 0.000 0.522 24 W N -0.778 120.380 121.300 -0.237 0.000 3.103 24 W HA 0.250 4.951 4.660 0.068 0.000 0.325 24 W C -0.132 175.957 176.519 -0.716 0.000 1.170 24 W CA 0.236 57.034 57.345 -0.912 0.000 1.712 24 W CB -0.561 28.614 29.460 -0.475 0.000 1.068 24 W HN 0.099 nan 8.180 nan 0.000 0.592 25 D N 2.255 122.288 120.400 -0.612 0.000 2.619 25 D HA -0.027 4.653 4.640 0.068 0.000 0.224 25 D C 1.411 177.509 176.300 -0.338 0.000 1.133 25 D CA -0.552 53.148 54.000 -0.500 0.000 1.017 25 D CB -0.613 39.783 40.800 -0.673 0.000 1.077 25 D HN 0.236 nan 8.370 nan 0.000 0.503 26 Y N 0.370 120.581 120.300 -0.147 0.000 2.315 26 Y HA -0.099 4.492 4.550 0.068 0.000 0.288 26 Y C 1.520 177.411 175.900 -0.016 0.000 1.154 26 Y CA 0.986 59.063 58.100 -0.037 0.000 1.229 26 Y CB -0.582 37.948 38.460 0.117 0.000 0.980 26 Y HN 0.201 nan 8.280 nan 0.000 0.540 27 E N 0.840 120.858 120.200 -0.304 0.000 2.204 27 E HA -0.102 4.289 4.350 0.068 0.000 0.195 27 E C 2.122 178.682 176.600 -0.067 0.000 0.990 27 E CA 0.854 57.184 56.400 -0.116 0.000 0.821 27 E CB -0.181 29.388 29.700 -0.219 0.000 0.750 27 E HN 0.662 nan 8.360 nan 0.000 0.477 28 A N 1.151 123.899 122.820 -0.121 0.000 2.238 28 A HA 0.041 4.402 4.320 0.068 0.000 0.208 28 A C 0.935 178.477 177.584 -0.069 0.000 1.177 28 A CA -0.200 51.777 52.037 -0.100 0.000 0.804 28 A CB -0.212 18.698 19.000 -0.150 0.000 0.823 28 A HN 0.154 nan 8.150 nan 0.000 0.482 29 L N 0.080 121.280 121.223 -0.040 0.000 2.453 29 L HA 0.414 4.795 4.340 0.068 0.000 0.272 29 L C 0.043 176.887 176.870 -0.044 0.000 1.182 29 L CA 0.938 55.755 54.840 -0.037 0.000 0.858 29 L CB 0.685 42.744 42.059 0.000 0.000 1.120 29 L HN 0.015 nan 8.230 nan 0.000 0.474 30 T N 5.076 119.583 114.554 -0.078 0.000 2.815 30 T HA 0.508 4.899 4.350 0.068 0.000 0.289 30 T C -0.638 173.936 174.700 -0.210 0.000 1.000 30 T CA -0.502 61.542 62.100 -0.093 0.000 0.958 30 T CB 0.407 69.246 68.868 -0.048 0.000 0.944 30 T HN 0.472 nan 8.240 nan 0.000 0.442 31 V N 5.535 125.206 119.914 -0.405 0.000 2.715 31 V HA 0.274 4.435 4.120 0.068 0.000 0.299 31 V C 0.854 176.516 176.094 -0.720 0.000 1.054 31 V CA -0.340 61.530 62.300 -0.716 0.000 1.077 31 V CB 1.420 32.390 31.823 -1.421 0.000 0.972 31 V HN 0.795 nan 8.190 nan 0.000 0.484 32 Q N 3.628 123.145 119.800 -0.472 0.000 2.673 32 Q HA 0.154 4.535 4.340 0.068 0.000 0.224 32 Q C -1.104 174.782 176.000 -0.191 0.000 1.226 32 Q CA -0.516 55.141 55.803 -0.245 0.000 1.019 32 Q CB 0.275 28.940 28.738 -0.122 0.000 1.312 32 Q HN 0.748 nan 8.270 nan 0.000 0.566 33 W N 2.121 123.430 121.300 0.015 0.000 2.520 33 W HA 0.084 4.786 4.660 0.069 0.000 0.337 33 W C 1.239 177.776 176.519 0.030 0.000 1.406 33 W CA -0.303 57.054 57.345 0.021 0.000 1.318 33 W CB 0.151 29.623 29.460 0.020 0.000 1.338 33 W HN 0.539 nan 8.180 nan 0.000 0.570 34 G N 2.459 111.408 108.800 0.248 0.000 2.516 34 G HA2 0.307 4.308 3.960 0.068 0.000 0.276 34 G HA3 0.307 4.308 3.960 0.068 0.000 0.276 34 G C -0.671 174.342 174.900 0.189 0.000 1.390 34 G CA -0.839 44.374 45.100 0.188 0.000 1.050 34 G HN 0.504 nan 8.290 nan 0.000 0.519 35 E N -0.206 120.074 120.200 0.133 0.000 2.175 35 E HA 0.172 4.563 4.350 0.068 0.000 0.278 35 E C 0.676 177.331 176.600 0.091 0.000 0.969 35 E CA -0.364 56.087 56.400 0.084 0.000 0.796 35 E CB 1.895 31.608 29.700 0.022 0.000 1.104 35 E HN 0.436 nan 8.360 nan 0.000 0.395 36 Q N 1.330 121.186 119.800 0.094 0.000 2.170 36 Q HA -0.155 4.226 4.340 0.068 0.000 0.203 36 Q C 0.804 176.834 176.000 0.050 0.000 0.976 36 Q CA 1.199 57.069 55.803 0.111 0.000 0.858 36 Q CB 0.050 28.832 28.738 0.073 0.000 0.907 36 Q HN 0.452 nan 8.270 nan 0.000 0.433 37 D N 0.829 121.224 120.400 -0.008 0.000 2.378 37 D HA -0.101 4.580 4.640 0.068 0.000 0.222 37 D C 0.514 176.737 176.300 -0.129 0.000 0.980 37 D CA 0.659 54.631 54.000 -0.046 0.000 0.907 37 D CB -0.091 40.684 40.800 -0.041 0.000 0.899 37 D HN 0.278 nan 8.370 nan 0.000 0.527 38 D N -0.476 119.778 120.400 -0.245 0.000 2.312 38 D HA -0.084 4.597 4.640 0.068 0.000 0.211 38 D C -0.021 175.786 176.300 -0.822 0.000 0.964 38 D CA 0.711 54.376 54.000 -0.559 0.000 0.877 38 D CB 0.106 40.445 40.800 -0.768 0.000 0.924 38 D HN 0.309 nan 8.370 nan 0.000 0.515 39 Y N 0.063 120.367 120.300 0.008 0.000 2.425 39 Y HA 0.391 4.982 4.550 0.069 0.000 0.344 39 Y C 0.109 176.005 175.900 -0.007 0.000 0.969 39 Y CA -1.084 57.021 58.100 0.008 0.000 1.052 39 Y CB 1.678 40.150 38.460 0.019 0.000 1.215 39 Y HN -0.330 nan 8.280 nan 0.000 0.451 40 E N 2.312 122.581 120.200 0.114 0.000 2.165 40 E HA 0.509 4.899 4.350 0.068 0.000 0.266 40 E C -1.381 175.243 176.600 0.040 0.000 0.889 40 E CA -0.721 55.706 56.400 0.045 0.000 0.756 40 E CB 1.542 31.250 29.700 0.014 0.000 1.131 40 E HN 0.512 nan 8.360 nan 0.000 0.411 41 V N 4.979 124.885 119.914 -0.015 0.000 2.585 41 V HA -0.028 4.133 4.120 0.068 0.000 0.296 41 V C 1.216 177.313 176.094 0.004 0.000 1.035 41 V CA 0.434 62.709 62.300 -0.042 0.000 1.084 41 V CB 1.150 32.831 31.823 -0.237 0.000 0.953 41 V HN 0.718 nan 8.190 nan 0.000 0.483 42 V N 3.940 123.890 119.914 0.060 0.000 3.570 42 V HA 0.474 4.635 4.120 0.068 0.000 0.257 42 V C 0.447 176.597 176.094 0.093 0.000 1.272 42 V CA 0.752 63.087 62.300 0.058 0.000 1.079 42 V CB -0.097 31.753 31.823 0.045 0.000 0.829 42 V HN 1.032 nan 8.190 nan 0.000 0.454 43 R N -0.454 120.148 120.500 0.171 0.000 3.231 43 R HA 0.336 4.717 4.340 0.068 0.000 0.279 43 R C -1.260 175.249 176.300 0.349 0.000 0.990 43 R CA -0.786 55.443 56.100 0.216 0.000 0.879 43 R CB 0.634 31.012 30.300 0.131 0.000 1.289 43 R HN 0.116 nan 8.270 nan 0.000 0.529 44 K N 0.709 121.283 120.400 0.290 0.000 2.185 44 K HA 0.336 4.697 4.320 0.068 0.000 0.271 44 K C -0.128 176.459 176.600 -0.022 0.000 1.013 44 K CA -0.080 56.232 56.287 0.041 0.000 0.943 44 K CB 1.718 34.175 32.500 -0.073 0.000 0.998 44 K HN 0.448 nan 8.250 nan 0.000 0.468 45 V N 1.498 121.338 119.914 -0.123 0.000 3.497 45 V HA 0.420 4.581 4.120 0.068 0.000 0.272 45 V C 0.165 176.213 176.094 -0.078 0.000 1.474 45 V CA 1.111 63.385 62.300 -0.044 0.000 1.025 45 V CB 0.499 32.336 31.823 0.023 0.000 0.820 45 V HN 1.011 nan 8.190 nan 0.000 0.437 46 G N 0.425 109.133 108.800 -0.153 0.000 2.360 46 G HA2 0.476 4.477 3.960 0.068 0.000 0.276 46 G HA3 0.476 4.477 3.960 0.068 0.000 0.276 46 G C -1.250 173.562 174.900 -0.146 0.000 1.256 46 G CA -0.285 44.748 45.100 -0.112 0.000 0.890 46 G HN 0.483 nan 8.290 nan 0.000 0.486 47 R N -0.747 119.699 120.500 -0.090 0.000 2.633 47 R HA 0.561 4.942 4.340 0.068 0.000 0.255 47 R C 0.277 176.539 176.300 -0.062 0.000 1.106 47 R CA 0.199 56.252 56.100 -0.078 0.000 0.959 47 R CB 0.973 31.232 30.300 -0.068 0.000 1.259 47 R HN 1.352 nan 8.270 nan 0.000 0.453 48 G N 1.793 110.559 108.800 -0.056 0.000 2.582 48 G HA2 0.150 4.151 3.960 0.068 0.000 0.232 48 G HA3 0.150 4.151 3.960 0.068 0.000 0.232 48 G C -0.150 174.667 174.900 -0.138 0.000 1.458 48 G CA -0.289 44.762 45.100 -0.082 0.000 1.062 48 G HN 0.495 nan 8.290 nan 0.000 0.566 49 K N -1.244 119.017 120.400 -0.231 0.000 2.076 49 K HA 0.125 4.486 4.320 0.068 0.000 0.204 49 K C 0.207 176.432 176.600 -0.625 0.000 1.051 49 K CA 1.033 57.024 56.287 -0.494 0.000 0.949 49 K CB -0.121 31.992 32.500 -0.645 0.000 0.726 49 K HN 0.384 nan 8.250 nan 0.000 0.443 50 Y N -0.031 120.277 120.300 0.013 0.000 2.555 50 Y HA 0.370 4.961 4.550 0.068 0.000 0.317 50 Y C -0.726 175.202 175.900 0.046 0.000 0.928 50 Y CA -1.264 56.854 58.100 0.030 0.000 1.116 50 Y CB 0.368 38.847 38.460 0.033 0.000 1.169 50 Y HN -0.100 nan 8.280 nan 0.000 0.627 51 S N -1.235 114.544 115.700 0.131 0.000 2.535 51 S HA 0.582 5.093 4.470 0.068 0.000 0.272 51 S C -1.210 173.431 174.600 0.067 0.000 1.149 51 S CA -0.973 57.300 58.200 0.121 0.000 0.888 51 S CB 2.432 65.698 63.200 0.110 0.000 1.110 51 S HN 0.250 nan 8.310 nan 0.000 0.463 52 E N 1.464 121.719 120.200 0.093 0.000 2.151 52 E HA 0.586 4.977 4.350 0.068 0.000 0.275 52 E C -1.194 175.352 176.600 -0.090 0.000 0.936 52 E CA -0.840 55.539 56.400 -0.034 0.000 0.777 52 E CB 1.907 31.669 29.700 0.104 0.000 1.108 52 E HN 0.548 nan 8.360 nan 0.000 0.401 53 V N 4.919 124.645 119.914 -0.314 0.000 2.459 53 V HA 0.495 4.656 4.120 0.068 0.000 0.295 53 V C -0.720 175.132 176.094 -0.402 0.000 1.029 53 V CA -0.544 61.656 62.300 -0.166 0.000 0.874 53 V CB 0.589 32.377 31.823 -0.058 0.000 0.985 53 V HN 0.501 nan 8.190 nan 0.000 0.438 54 F N 1.236 121.250 119.950 0.107 0.000 2.620 54 F HA 0.561 5.129 4.527 0.068 0.000 0.320 54 F C 0.097 175.975 175.800 0.130 0.000 1.069 54 F CA -1.013 57.049 58.000 0.103 0.000 0.953 54 F CB 1.633 40.686 39.000 0.089 0.000 1.322 54 F HN 0.490 nan 8.300 nan 0.000 0.479 55 E N 0.581 120.980 120.200 0.331 0.000 2.216 55 E HA 0.669 5.060 4.350 0.068 0.000 0.279 55 E C -0.522 176.193 176.600 0.192 0.000 0.997 55 E CA -0.421 56.135 56.400 0.259 0.000 0.817 55 E CB 1.452 31.281 29.700 0.215 0.000 1.096 55 E HN 0.834 nan 8.360 nan 0.000 0.393 56 G N 3.371 112.262 108.800 0.151 0.000 3.135 56 G HA2 0.596 4.597 3.960 0.068 0.000 0.278 56 G HA3 0.596 4.597 3.960 0.068 0.000 0.278 56 G C -1.400 173.545 174.900 0.075 0.000 1.302 56 G CA -0.763 44.404 45.100 0.111 0.000 0.880 56 G HN 0.618 nan 8.290 nan 0.000 0.574 57 I N 0.183 120.811 120.570 0.097 0.000 2.692 57 I HA 0.371 4.582 4.170 0.068 0.000 0.293 57 I C -1.253 174.945 176.117 0.135 0.000 1.200 57 I CA -0.996 60.352 61.300 0.080 0.000 1.036 57 I CB 2.226 40.242 38.000 0.028 0.000 1.258 57 I HN 0.455 nan 8.210 nan 0.000 0.421 58 N N 5.766 124.556 118.700 0.149 0.000 2.452 58 N HA 0.081 4.861 4.740 0.068 0.000 0.266 58 N C 0.675 176.179 175.510 -0.012 0.000 1.175 58 N CA 0.165 53.292 53.050 0.128 0.000 0.945 58 N CB 1.771 40.355 38.487 0.162 0.000 1.063 58 N HN 0.565 nan 8.380 nan 0.000 0.472 59 V N 4.385 124.232 119.914 -0.112 0.000 2.515 59 V HA -0.201 3.960 4.120 0.068 0.000 0.250 59 V C 1.673 177.724 176.094 -0.072 0.000 1.058 59 V CA 1.546 63.793 62.300 -0.088 0.000 1.064 59 V CB -0.584 31.167 31.823 -0.120 0.000 0.675 59 V HN 0.657 nan 8.190 nan 0.000 0.461 60 N N 1.439 120.084 118.700 -0.092 0.000 2.148 60 N HA -0.107 4.674 4.740 0.068 0.000 0.186 60 N C 1.396 176.891 175.510 -0.024 0.000 1.031 60 N CA 1.499 54.514 53.050 -0.059 0.000 0.848 60 N CB -0.213 38.231 38.487 -0.070 0.000 1.005 60 N HN 0.702 nan 8.380 nan 0.000 0.427 61 N N -0.527 118.169 118.700 -0.006 0.000 2.203 61 N HA 0.092 4.873 4.740 0.068 0.000 0.207 61 N C -0.540 174.979 175.510 0.015 0.000 1.130 61 N CA -0.045 53.011 53.050 0.010 0.000 0.861 61 N CB -0.085 38.417 38.487 0.025 0.000 1.005 61 N HN 0.011 nan 8.380 nan 0.000 0.507 62 N N -0.984 117.723 118.700 0.011 0.000 2.857 62 N HA -0.243 4.538 4.740 0.068 0.000 0.242 62 N C -0.343 175.178 175.510 0.020 0.000 0.983 62 N CA 1.401 54.458 53.050 0.012 0.000 0.934 62 N CB -1.050 37.440 38.487 0.004 0.000 1.115 62 N HN 0.628 nan 8.380 nan 0.000 0.593 63 E N 1.409 121.632 120.200 0.038 0.000 2.369 63 E HA 0.339 4.730 4.350 0.068 0.000 0.255 63 E C 0.099 176.721 176.600 0.036 0.000 1.172 63 E CA -0.175 56.249 56.400 0.040 0.000 0.932 63 E CB 0.669 30.406 29.700 0.062 0.000 1.040 63 E HN 0.071 nan 8.360 nan 0.000 0.454 64 K N 0.409 120.810 120.400 0.000 0.000 2.237 64 K HA 0.369 4.730 4.320 0.068 0.000 0.270 64 K C -0.646 176.005 176.600 0.085 0.000 1.015 64 K CA -0.382 55.865 56.287 -0.067 0.000 0.949 64 K CB 0.384 32.659 32.500 -0.374 0.000 0.976 64 K HN 0.694 nan 8.250 nan 0.000 0.472 65 C N 0.521 119.893 119.300 0.120 0.000 3.323 65 C HA 0.649 5.150 4.460 0.068 0.000 0.324 65 C C -1.135 174.028 174.990 0.288 0.000 1.428 65 C CA -1.196 57.953 59.018 0.218 0.000 1.368 65 C CB 0.591 28.418 27.740 0.144 0.000 1.731 65 C HN 0.550 nan 8.230 nan 0.000 0.455 66 I N 1.844 122.586 120.570 0.288 0.000 2.433 66 I HA 0.476 4.686 4.170 0.068 0.000 0.292 66 I C -0.425 175.852 176.117 0.266 0.000 1.001 66 I CA -0.683 60.806 61.300 0.316 0.000 1.119 66 I CB 1.513 39.712 38.000 0.332 0.000 1.289 66 I HN 0.661 nan 8.210 nan 0.000 0.438 67 I N 6.080 126.816 120.570 0.276 0.000 2.354 67 I HA 0.295 4.506 4.170 0.068 0.000 0.286 67 I C 0.144 176.476 176.117 0.359 0.000 1.007 67 I CA -0.590 60.856 61.300 0.244 0.000 1.167 67 I CB 1.337 39.454 38.000 0.195 0.000 1.320 67 I HN 0.434 nan 8.210 nan 0.000 0.458 68 K N 8.280 128.876 120.400 0.326 0.000 2.334 68 K HA 0.528 4.889 4.320 0.068 0.000 0.265 68 K C -0.904 175.863 176.600 0.278 0.000 1.039 68 K CA -0.491 55.995 56.287 0.332 0.000 0.920 68 K CB 0.881 33.640 32.500 0.431 0.000 1.160 68 K HN 0.586 nan 8.250 nan 0.000 0.451 69 I N 6.280 127.036 120.570 0.310 0.000 2.312 69 I HA 0.105 4.316 4.170 0.068 0.000 0.291 69 I C 0.230 176.476 176.117 0.215 0.000 1.031 69 I CA -0.648 60.806 61.300 0.257 0.000 1.293 69 I CB 0.940 39.126 38.000 0.310 0.000 1.403 69 I HN 0.485 nan 8.210 nan 0.000 0.484 70 L N 7.934 129.268 121.223 0.185 0.000 2.382 70 L HA 0.170 4.550 4.340 0.068 0.000 0.259 70 L C 0.798 177.760 176.870 0.153 0.000 1.291 70 L CA -0.260 54.682 54.840 0.171 0.000 1.176 70 L CB -1.020 41.136 42.059 0.162 0.000 1.373 70 L HN 0.585 nan 8.230 nan 0.000 0.426 71 K N 2.042 122.540 120.400 0.163 0.000 2.570 71 K HA -0.108 4.253 4.320 0.068 0.000 0.274 71 K C -2.030 174.632 176.600 0.103 0.000 0.967 71 K CA -1.027 55.345 56.287 0.141 0.000 0.963 71 K CB -0.258 32.342 32.500 0.166 0.000 0.883 71 K HN 0.156 nan 8.250 nan 0.000 0.519 72 P HA -0.140 nan 4.420 nan 0.000 0.247 72 P C -0.177 177.094 177.300 -0.048 0.000 1.141 72 P CA 0.306 63.408 63.100 0.003 0.000 0.858 72 P CB 0.006 31.688 31.700 -0.029 0.000 0.804 73 V N 2.267 122.184 119.914 0.004 0.000 4.251 73 V HA 0.613 4.774 4.120 0.068 0.000 0.277 73 V C 0.031 176.110 176.094 -0.025 0.000 1.292 73 V CA -0.486 61.808 62.300 -0.011 0.000 0.841 73 V CB 1.023 32.904 31.823 0.096 0.000 1.273 73 V HN 0.194 nan 8.190 nan 0.000 0.441 74 K N 0.107 120.513 120.400 0.011 0.000 2.259 74 K HA 0.426 4.787 4.320 0.068 0.000 0.252 74 K C 0.311 176.951 176.600 0.067 0.000 0.936 74 K CA -0.699 55.603 56.287 0.025 0.000 0.810 74 K CB 2.446 34.961 32.500 0.024 0.000 1.143 74 K HN 0.701 nan 8.250 nan 0.000 0.427 75 K N 2.008 122.455 120.400 0.078 0.000 2.089 75 K HA -0.252 4.109 4.320 0.068 0.000 0.210 75 K C 1.807 178.487 176.600 0.132 0.000 1.048 75 K CA 1.980 58.333 56.287 0.111 0.000 0.926 75 K CB 0.079 32.646 32.500 0.111 0.000 0.714 75 K HN 0.653 nan 8.250 nan 0.000 0.448 76 K N 1.128 121.610 120.400 0.137 0.000 2.063 76 K HA -0.242 4.118 4.320 0.068 0.000 0.208 76 K C 2.096 178.806 176.600 0.183 0.000 1.048 76 K CA 1.999 58.409 56.287 0.205 0.000 0.928 76 K CB -0.114 32.505 32.500 0.198 0.000 0.713 76 K HN 0.097 nan 8.250 nan 0.000 0.442 77 K N 0.627 121.092 120.400 0.109 0.000 2.148 77 K HA -0.078 4.283 4.320 0.068 0.000 0.204 77 K C 1.953 178.576 176.600 0.039 0.000 1.050 77 K CA 1.121 57.438 56.287 0.049 0.000 0.942 77 K CB -0.027 32.513 32.500 0.067 0.000 0.724 77 K HN 0.194 nan 8.250 nan 0.000 0.446 78 I N 1.083 121.703 120.570 0.083 0.000 2.252 78 I HA -0.244 3.967 4.170 0.068 0.000 0.245 78 I C 2.091 178.253 176.117 0.074 0.000 1.102 78 I CA 1.265 62.622 61.300 0.095 0.000 1.385 78 I CB -0.114 37.968 38.000 0.136 0.000 1.064 78 I HN 0.147 nan 8.210 nan 0.000 0.414 79 K N 0.334 120.793 120.400 0.098 0.000 2.097 79 K HA -0.192 4.169 4.320 0.068 0.000 0.206 79 K C 2.245 178.886 176.600 0.068 0.000 1.049 79 K CA 1.093 57.448 56.287 0.113 0.000 0.933 79 K CB -0.195 32.434 32.500 0.215 0.000 0.717 79 K HN 0.196 nan 8.250 nan 0.000 0.442 80 R N 1.580 122.002 120.500 -0.130 0.000 2.080 80 R HA -0.213 4.168 4.340 0.068 0.000 0.236 80 R C 2.286 178.512 176.300 -0.124 0.000 1.137 80 R CA 2.029 57.846 56.100 -0.472 0.000 0.943 80 R CB -0.106 29.691 30.300 -0.839 0.000 0.846 80 R HN 0.242 nan 8.270 nan 0.000 0.431 81 E N 0.253 120.422 120.200 -0.052 0.000 2.085 81 E HA -0.207 4.184 4.350 0.068 0.000 0.194 81 E C 1.997 178.623 176.600 0.043 0.000 0.994 81 E CA 1.600 58.020 56.400 0.034 0.000 0.801 81 E CB -0.115 29.640 29.700 0.091 0.000 0.743 81 E HN 0.450 nan 8.360 nan 0.000 0.453 82 I N 0.610 121.197 120.570 0.028 0.000 2.142 82 I HA -0.247 3.964 4.170 0.068 0.000 0.240 82 I C 2.600 178.714 176.117 -0.006 0.000 1.078 82 I CA 1.143 62.441 61.300 -0.004 0.000 1.343 82 I CB -0.306 37.669 38.000 -0.041 0.000 1.046 82 I HN 0.066 nan 8.210 nan 0.000 0.405 83 K N 1.684 122.107 120.400 0.039 0.000 2.063 83 K HA -0.146 4.215 4.320 0.068 0.000 0.208 83 K C 1.821 178.459 176.600 0.063 0.000 1.048 83 K CA 1.735 58.071 56.287 0.082 0.000 0.928 83 K CB -0.465 32.168 32.500 0.222 0.000 0.713 83 K HN 0.286 nan 8.250 nan 0.000 0.442 84 I N 0.037 120.620 120.570 0.022 0.000 2.252 84 I HA -0.248 3.963 4.170 0.068 0.000 0.245 84 I C 2.051 178.053 176.117 -0.192 0.000 1.102 84 I CA 0.928 62.144 61.300 -0.141 0.000 1.385 84 I CB -0.150 37.728 38.000 -0.203 0.000 1.064 84 I HN 0.100 nan 8.210 nan 0.000 0.414 85 L N -0.038 121.098 121.223 -0.145 0.000 2.083 85 L HA -0.239 4.142 4.340 0.068 0.000 0.209 85 L C 2.605 179.402 176.870 -0.121 0.000 1.083 85 L CA 1.395 56.130 54.840 -0.176 0.000 0.752 85 L CB -0.503 41.541 42.059 -0.026 0.000 0.899 85 L HN 0.306 nan 8.230 nan 0.000 0.433 86 Q N -0.397 119.357 119.800 -0.076 0.000 2.079 86 Q HA -0.159 4.222 4.340 0.068 0.000 0.200 86 Q C 1.896 177.881 176.000 -0.025 0.000 0.974 86 Q CA 1.261 57.035 55.803 -0.049 0.000 0.840 86 Q CB -0.056 28.657 28.738 -0.043 0.000 0.898 86 Q HN 0.483 nan 8.270 nan 0.000 0.430 87 N N 0.219 118.898 118.700 -0.035 0.000 2.396 87 N HA -0.052 4.729 4.740 0.068 0.000 0.180 87 N C 1.362 176.913 175.510 0.069 0.000 1.028 87 N CA 0.873 53.944 53.050 0.034 0.000 0.893 87 N CB 0.160 38.612 38.487 -0.060 0.000 0.967 87 N HN 0.245 nan 8.380 nan 0.000 0.440 88 L N -0.486 120.715 121.223 -0.036 0.000 2.585 88 L HA 0.206 4.586 4.340 0.068 0.000 0.226 88 L C 0.568 177.434 176.870 -0.008 0.000 1.113 88 L CA -0.345 54.494 54.840 -0.002 0.000 0.876 88 L CB 0.247 42.129 42.059 -0.297 0.000 1.072 88 L HN 0.025 nan 8.230 nan 0.000 0.468 89 C N 1.540 120.816 119.300 -0.041 0.000 2.590 89 C HA 0.319 4.820 4.460 0.068 0.000 0.411 89 C C 1.787 176.750 174.990 -0.044 0.000 1.420 89 C CA 1.116 60.107 59.018 -0.046 0.000 1.643 89 C CB -0.861 26.861 27.740 -0.028 0.000 2.528 89 C HN 0.871 nan 8.230 nan 0.000 0.606 90 G N 4.197 112.942 108.800 -0.092 0.000 2.254 90 G HA2 -0.097 3.904 3.960 0.068 0.000 0.225 90 G HA3 -0.097 3.904 3.960 0.068 0.000 0.225 90 G C 0.529 175.253 174.900 -0.293 0.000 1.003 90 G CA 0.177 45.199 45.100 -0.129 0.000 0.622 90 G HN 1.426 nan 8.290 nan 0.000 0.507 91 G N 1.613 110.136 108.800 -0.462 0.000 2.554 91 G HA2 0.486 4.487 3.960 0.068 0.000 0.238 91 G HA3 0.486 4.487 3.960 0.068 0.000 0.238 91 G C -1.440 173.111 174.900 -0.583 0.000 1.259 91 G CA 0.094 44.523 45.100 -1.118 0.000 0.843 91 G HN 0.378 nan 8.290 nan 0.000 0.582 92 P HA 0.039 nan 4.420 nan 0.000 0.266 92 P C -0.258 176.945 177.300 -0.162 0.000 1.215 92 P CA -0.086 62.855 63.100 -0.265 0.000 0.763 92 P CB 0.580 32.143 31.700 -0.228 0.000 0.806 93 N N 0.833 119.471 118.700 -0.105 0.000 2.741 93 N HA -0.161 4.620 4.740 0.068 0.000 0.250 93 N C -0.211 175.302 175.510 0.005 0.000 1.115 93 N CA 0.953 53.974 53.050 -0.049 0.000 0.724 93 N CB -1.761 36.688 38.487 -0.063 0.000 1.090 93 N HN 0.566 nan 8.380 nan 0.000 0.558 94 I N 0.205 120.771 120.570 -0.006 0.000 2.412 94 I HA 0.251 4.462 4.170 0.068 0.000 0.296 94 I C 0.963 177.101 176.117 0.035 0.000 0.987 94 I CA -0.974 60.364 61.300 0.064 0.000 1.180 94 I CB 2.008 39.987 38.000 -0.036 0.000 1.340 94 I HN -0.186 nan 8.210 nan 0.000 0.455 95 V N 7.321 127.301 119.914 0.109 0.000 2.788 95 V HA -0.010 4.151 4.120 0.068 0.000 0.307 95 V C 0.178 176.325 176.094 0.089 0.000 1.069 95 V CA 0.339 62.682 62.300 0.072 0.000 1.173 95 V CB 0.433 32.262 31.823 0.010 0.000 0.925 95 V HN 0.655 nan 8.190 nan 0.000 0.492 96 K N 6.202 126.687 120.400 0.141 0.000 2.265 96 K HA 0.396 4.756 4.320 0.068 0.000 0.267 96 K C -0.822 175.908 176.600 0.216 0.000 0.994 96 K CA -0.764 55.601 56.287 0.130 0.000 0.860 96 K CB 1.691 34.229 32.500 0.064 0.000 1.099 96 K HN 0.557 nan 8.250 nan 0.000 0.448 97 L N 5.145 126.440 121.223 0.120 0.000 2.369 97 L HA 0.102 4.483 4.340 0.068 0.000 0.279 97 L C 0.460 177.264 176.870 -0.111 0.000 1.108 97 L CA 0.447 55.225 54.840 -0.104 0.000 0.852 97 L CB 0.213 42.177 42.059 -0.158 0.000 1.169 97 L HN 0.733 nan 8.230 nan 0.000 0.452 98 L N 3.038 124.171 121.223 -0.151 0.000 2.221 98 L HA 0.293 4.673 4.340 0.068 0.000 0.202 98 L C 0.461 177.271 176.870 -0.100 0.000 1.074 98 L CA 0.378 55.167 54.840 -0.085 0.000 0.795 98 L CB -0.004 42.029 42.059 -0.044 0.000 0.960 98 L HN 0.649 nan 8.230 nan 0.000 0.458 99 D N -1.347 118.933 120.400 -0.200 0.000 2.615 99 D HA 0.504 5.185 4.640 0.068 0.000 0.267 99 D C -1.470 174.710 176.300 -0.200 0.000 1.236 99 D CA -0.420 53.497 54.000 -0.139 0.000 0.839 99 D CB 2.825 43.603 40.800 -0.036 0.000 1.380 99 D HN -0.178 nan 8.370 nan 0.000 0.433 100 I N 1.489 122.008 120.570 -0.086 0.000 2.571 100 I HA 0.407 4.618 4.170 0.068 0.000 0.289 100 I C -0.011 176.184 176.117 0.130 0.000 1.115 100 I CA -0.880 60.392 61.300 -0.046 0.000 1.045 100 I CB 1.956 39.884 38.000 -0.121 0.000 1.238 100 I HN 0.224 nan 8.210 nan 0.000 0.424 101 V N 2.858 122.895 119.914 0.204 0.000 3.156 101 V HA 0.715 4.876 4.120 0.068 0.000 0.310 101 V C -0.828 175.441 176.094 0.293 0.000 1.234 101 V CA -0.968 61.509 62.300 0.295 0.000 1.065 101 V CB 2.280 34.248 31.823 0.242 0.000 1.088 101 V HN 0.593 nan 8.190 nan 0.000 0.451 102 R N 1.152 121.746 120.500 0.157 0.000 2.474 102 R HA 0.532 4.913 4.340 0.068 0.000 0.295 102 R C -1.250 175.066 176.300 0.027 0.000 0.980 102 R CA -0.344 55.755 56.100 -0.001 0.000 0.934 102 R CB 1.266 31.466 30.300 -0.166 0.000 1.101 102 R HN 1.021 nan 8.270 nan 0.000 0.469 103 D N 1.782 122.194 120.400 0.020 0.000 2.317 103 D HA 0.049 4.730 4.640 0.068 0.000 0.234 103 D C 1.327 177.642 176.300 0.024 0.000 1.112 103 D CA -0.278 53.744 54.000 0.037 0.000 0.840 103 D CB 1.059 41.896 40.800 0.062 0.000 1.078 103 D HN 0.416 nan 8.370 nan 0.000 0.486 104 Q N 2.995 122.814 119.800 0.032 0.000 2.012 104 Q HA -0.306 4.075 4.340 0.068 0.000 0.211 104 Q C 0.270 176.319 176.000 0.081 0.000 1.009 104 Q CA 1.398 57.227 55.803 0.044 0.000 0.866 104 Q CB -0.667 28.105 28.738 0.055 0.000 0.945 104 Q HN 0.568 nan 8.270 nan 0.000 0.414 105 H N 1.146 120.207 119.070 -0.015 0.000 3.198 105 H HA 0.343 4.939 4.556 0.068 0.000 0.255 105 H C -0.967 174.364 175.328 0.005 0.000 1.729 105 H CA 0.626 56.671 56.048 -0.005 0.000 1.495 105 H CB -0.240 29.522 29.762 -0.000 0.000 1.807 105 H HN 0.386 nan 8.280 nan 0.000 0.554 106 S N 0.972 116.642 115.700 -0.049 0.000 2.427 106 S HA -0.048 4.463 4.470 0.068 0.000 0.327 106 S C -1.132 173.444 174.600 -0.041 0.000 0.663 106 S CA -0.768 57.407 58.200 -0.042 0.000 1.493 106 S CB -0.059 63.152 63.200 0.020 0.000 1.809 106 S HN 0.675 nan 8.310 nan 0.000 0.415 107 K N 0.191 120.565 120.400 -0.043 0.000 2.606 107 K HA 0.590 4.951 4.320 0.068 0.000 0.196 107 K C -0.814 175.767 176.600 -0.031 0.000 1.048 107 K CA -0.455 55.792 56.287 -0.067 0.000 1.017 107 K CB 0.683 33.137 32.500 -0.077 0.000 1.413 107 K HN 0.664 nan 8.250 nan 0.000 0.568 108 T N -0.520 114.030 114.554 -0.006 0.000 2.916 108 T HA 0.463 4.854 4.350 0.068 0.000 0.298 108 T C -2.920 171.820 174.700 0.066 0.000 1.031 108 T CA -2.333 59.795 62.100 0.047 0.000 0.993 108 T CB 1.917 70.832 68.868 0.079 0.000 1.045 108 T HN 0.070 nan 8.240 nan 0.000 0.454 109 P HA 0.445 nan 4.420 nan 0.000 0.274 109 P C -0.705 176.703 177.300 0.181 0.000 1.246 109 P CA -0.446 62.794 63.100 0.233 0.000 0.795 109 P CB 0.712 32.624 31.700 0.353 0.000 1.006 110 S N 1.244 117.051 115.700 0.177 0.000 2.776 110 S HA 0.431 4.942 4.470 0.068 0.000 0.284 110 S C -1.026 173.602 174.600 0.046 0.000 1.160 110 S CA -0.664 57.611 58.200 0.124 0.000 1.051 110 S CB -0.281 62.985 63.200 0.110 0.000 1.037 110 S HN 0.176 nan 8.310 nan 0.000 0.485 111 L N 5.204 126.434 121.223 0.011 0.000 2.319 111 L HA 0.495 4.876 4.340 0.068 0.000 0.280 111 L C -0.245 176.402 176.870 -0.372 0.000 1.099 111 L CA -0.686 54.013 54.840 -0.236 0.000 0.828 111 L CB 0.607 42.492 42.059 -0.290 0.000 1.150 111 L HN 0.502 nan 8.230 nan 0.000 0.442 112 I N 3.724 123.973 120.570 -0.535 0.000 2.321 112 I HA 0.371 4.582 4.170 0.068 0.000 0.291 112 I C -0.114 175.676 176.117 -0.546 0.000 0.998 112 I CA -0.120 60.891 61.300 -0.482 0.000 1.227 112 I CB 0.769 38.337 38.000 -0.721 0.000 1.368 112 I HN 0.341 nan 8.210 nan 0.000 0.466 113 F N 3.081 123.006 119.950 -0.041 0.000 2.541 113 F HA 0.410 4.978 4.527 0.068 0.000 0.331 113 F C 0.950 176.769 175.800 0.032 0.000 1.057 113 F CA -0.958 57.043 58.000 0.001 0.000 0.975 113 F CB 1.008 40.027 39.000 0.032 0.000 1.246 113 F HN 0.399 nan 8.300 nan 0.000 0.484 114 E N 0.371 120.724 120.200 0.255 0.000 2.383 114 E HA 0.021 4.412 4.350 0.068 0.000 0.264 114 E C -1.231 175.505 176.600 0.226 0.000 1.050 114 E CA -0.369 56.147 56.400 0.192 0.000 0.896 114 E CB 0.536 30.320 29.700 0.140 0.000 0.982 114 E HN 0.499 nan 8.360 nan 0.000 0.424 115 Y N 3.349 123.711 120.300 0.104 0.000 2.511 115 Y HA 0.228 4.820 4.550 0.069 0.000 0.332 115 Y C -0.860 175.085 175.900 0.074 0.000 1.177 115 Y CA -0.060 58.095 58.100 0.092 0.000 1.422 115 Y CB 0.551 39.060 38.460 0.081 0.000 1.271 115 Y HN 0.173 nan 8.280 nan 0.000 0.550 116 V N 6.527 126.011 119.914 -0.717 0.000 2.525 116 V HA 0.213 4.374 4.120 0.068 0.000 0.299 116 V C -0.666 174.949 176.094 -0.799 0.000 1.034 116 V CA -1.244 60.737 62.300 -0.532 0.000 0.863 116 V CB 1.601 33.265 31.823 -0.265 0.000 0.999 116 V HN 0.767 nan 8.190 nan 0.000 0.423 117 N N 4.272 122.671 118.700 -0.502 0.000 2.499 117 N HA 0.330 5.111 4.740 0.068 0.000 0.281 117 N C -0.597 174.827 175.510 -0.143 0.000 1.098 117 N CA -0.012 52.874 53.050 -0.274 0.000 0.979 117 N CB 0.916 39.393 38.487 -0.017 0.000 1.121 117 N HN 0.888 nan 8.380 nan 0.000 0.466 118 N N 1.451 120.094 118.700 -0.094 0.000 2.321 118 N HA 0.426 5.207 4.740 0.068 0.000 0.290 118 N C -1.627 173.869 175.510 -0.023 0.000 1.212 118 N CA -0.366 52.647 53.050 -0.063 0.000 0.767 118 N CB 1.411 39.850 38.487 -0.080 0.000 1.494 118 N HN 0.345 nan 8.380 nan 0.000 0.479 119 T N 1.054 115.595 114.554 -0.022 0.000 2.864 119 T HA 0.087 4.478 4.350 0.068 0.000 0.299 119 T C -0.849 173.826 174.700 -0.040 0.000 1.011 119 T CA -0.445 61.647 62.100 -0.013 0.000 0.975 119 T CB 0.827 69.704 68.868 0.015 0.000 0.962 119 T HN 0.565 nan 8.240 nan 0.000 0.448 120 D N 2.318 122.682 120.400 -0.060 0.000 2.772 120 D HA -0.136 4.544 4.640 0.068 0.000 0.227 120 D C 1.176 177.357 176.300 -0.199 0.000 1.114 120 D CA 0.003 53.933 54.000 -0.115 0.000 0.832 120 D CB 0.230 40.934 40.800 -0.161 0.000 1.154 120 D HN 0.527 nan 8.370 nan 0.000 0.514 121 F N 3.128 122.842 119.950 -0.394 0.000 2.269 121 F HA -0.039 4.530 4.527 0.070 0.000 0.301 121 F C 1.857 177.301 175.800 -0.593 0.000 1.082 121 F CA 0.746 58.317 58.000 -0.715 0.000 1.360 121 F CB -0.492 37.732 39.000 -1.294 0.000 1.041 121 F HN 0.267 nan 8.300 nan 0.000 0.512 122 K N 0.568 120.217 120.400 -1.253 0.000 2.209 122 K HA -0.030 4.331 4.320 0.068 0.000 0.204 122 K C 1.765 178.136 176.600 -0.382 0.000 1.048 122 K CA 1.253 57.020 56.287 -0.868 0.000 0.940 122 K CB -0.117 31.907 32.500 -0.793 0.000 0.729 122 K HN 0.333 nan 8.250 nan 0.000 0.451 123 V N -0.187 119.557 119.914 -0.283 0.000 3.085 123 V HA -0.041 4.120 4.120 0.068 0.000 0.245 123 V C 1.588 177.650 176.094 -0.054 0.000 1.114 123 V CA 0.412 62.633 62.300 -0.132 0.000 1.108 123 V CB 0.155 31.916 31.823 -0.103 0.000 0.798 123 V HN 0.201 nan 8.190 nan 0.000 0.471 124 L N -0.341 120.850 121.223 -0.052 0.000 2.023 124 L HA -0.075 4.306 4.340 0.068 0.000 0.205 124 L C 2.403 179.352 176.870 0.133 0.000 1.073 124 L CA 2.264 57.118 54.840 0.024 0.000 0.745 124 L CB -0.895 41.171 42.059 0.012 0.000 0.900 124 L HN 0.288 nan 8.230 nan 0.000 0.435 125 Y N 0.437 120.696 120.300 -0.069 0.000 2.139 125 Y HA -0.158 4.434 4.550 0.070 0.000 0.282 125 Y C -0.146 175.746 175.900 -0.014 0.000 1.179 125 Y CA 1.367 59.447 58.100 -0.032 0.000 1.161 125 Y CB -2.578 35.900 38.460 0.031 0.000 0.970 125 Y HN 0.319 nan 8.280 nan 0.000 0.511 126 P HA -0.101 nan 4.420 nan 0.000 0.225 126 P C 1.406 178.765 177.300 0.098 0.000 1.148 126 P CA 2.225 65.384 63.100 0.100 0.000 0.779 126 P CB -0.188 31.542 31.700 0.051 0.000 0.780 127 T N -4.862 109.747 114.554 0.092 0.000 3.044 127 T HA 0.157 4.547 4.350 0.068 0.000 0.250 127 T C 0.648 175.423 174.700 0.125 0.000 1.081 127 T CA -0.097 62.066 62.100 0.105 0.000 1.040 127 T CB -0.682 68.255 68.868 0.116 0.000 0.962 127 T HN -0.085 nan 8.240 nan 0.000 0.506 128 L N 3.714 124.986 121.223 0.081 0.000 2.453 128 L HA 0.305 4.686 4.340 0.068 0.000 0.272 128 L C 1.211 178.147 176.870 0.111 0.000 1.182 128 L CA -0.543 54.346 54.840 0.082 0.000 0.858 128 L CB 0.473 42.527 42.059 -0.008 0.000 1.120 128 L HN 0.344 nan 8.230 nan 0.000 0.474 129 T N -2.555 112.084 114.554 0.143 0.000 2.847 129 T HA 0.022 4.413 4.350 0.068 0.000 0.279 129 T C 0.944 175.695 174.700 0.085 0.000 0.984 129 T CA -0.664 61.517 62.100 0.135 0.000 0.988 129 T CB 1.355 70.312 68.868 0.148 0.000 1.040 129 T HN 0.711 nan 8.240 nan 0.000 0.528 130 D N -0.442 119.998 120.400 0.067 0.000 2.133 130 D HA -0.247 4.434 4.640 0.068 0.000 0.195 130 D C 1.456 177.775 176.300 0.032 0.000 0.997 130 D CA 1.644 55.657 54.000 0.022 0.000 0.840 130 D CB -0.245 40.571 40.800 0.027 0.000 0.947 130 D HN 0.692 nan 8.370 nan 0.000 0.452 131 Y N 1.552 121.831 120.300 -0.035 0.000 2.200 131 Y HA -0.128 4.463 4.550 0.068 0.000 0.290 131 Y C 1.970 177.861 175.900 -0.015 0.000 1.137 131 Y CA 1.807 59.870 58.100 -0.062 0.000 1.163 131 Y CB -0.303 38.114 38.460 -0.072 0.000 0.988 131 Y HN -0.090 nan 8.280 nan 0.000 0.518 132 D N 0.363 120.768 120.400 0.008 0.000 2.123 132 D HA -0.225 4.456 4.640 0.068 0.000 0.196 132 D C 2.296 178.624 176.300 0.047 0.000 0.992 132 D CA 1.936 55.950 54.000 0.023 0.000 0.833 132 D CB -0.336 40.606 40.800 0.237 0.000 0.954 132 D HN 0.452 nan 8.370 nan 0.000 0.455 133 I N 0.845 121.440 120.570 0.042 0.000 2.226 133 I HA -0.242 3.969 4.170 0.068 0.000 0.245 133 I C 2.534 178.723 176.117 0.119 0.000 1.100 133 I CA 0.980 62.334 61.300 0.090 0.000 1.374 133 I CB -0.144 37.888 38.000 0.054 0.000 1.057 133 I HN -0.067 nan 8.210 nan 0.000 0.413 134 R N -0.127 120.330 120.500 -0.073 0.000 2.073 134 R HA -0.234 4.147 4.340 0.068 0.000 0.234 134 R C 2.419 178.682 176.300 -0.061 0.000 1.134 134 R CA 1.940 57.929 56.100 -0.185 0.000 0.952 134 R CB -0.837 29.071 30.300 -0.652 0.000 0.850 134 R HN 0.330 nan 8.270 nan 0.000 0.433 135 Y N 0.775 120.790 120.300 -0.474 0.000 2.097 135 Y HA -0.309 4.284 4.550 0.072 0.000 0.282 135 Y C 1.985 177.720 175.900 -0.275 0.000 1.152 135 Y CA 1.541 59.349 58.100 -0.485 0.000 1.136 135 Y CB -0.506 37.507 38.460 -0.744 0.000 0.975 135 Y HN -0.023 nan 8.280 nan 0.000 0.498 136 Y N -0.358 119.876 120.300 -0.110 0.000 2.242 136 Y HA -0.219 4.372 4.550 0.068 0.000 0.291 136 Y C 2.474 178.281 175.900 -0.156 0.000 1.137 136 Y CA 0.993 58.993 58.100 -0.167 0.000 1.181 136 Y CB -0.543 37.896 38.460 -0.035 0.000 0.989 136 Y HN 0.166 nan 8.280 nan 0.000 0.527 137 I N -1.363 119.266 120.570 0.098 0.000 2.315 137 I HA -0.320 3.890 4.170 0.068 0.000 0.248 137 I C 2.150 178.177 176.117 -0.151 0.000 1.117 137 I CA 1.413 62.758 61.300 0.075 0.000 1.404 137 I CB -1.324 36.847 38.000 0.285 0.000 1.071 137 I HN 0.232 nan 8.210 nan 0.000 0.419 138 Y N 2.328 122.363 120.300 -0.441 0.000 2.181 138 Y HA -0.223 4.352 4.550 0.041 0.000 0.288 138 Y C 2.563 178.173 175.900 -0.483 0.000 1.146 138 Y CA 1.657 59.318 58.100 -0.732 0.000 1.164 138 Y CB 0.009 38.035 38.460 -0.724 0.000 0.982 138 Y HN 0.145 nan 8.280 nan 0.000 0.515 139 E N -0.121 119.861 120.200 -0.363 0.000 2.077 139 E HA -0.203 4.188 4.350 0.068 0.000 0.193 139 E C 2.200 178.644 176.600 -0.259 0.000 0.989 139 E CA 1.191 57.393 56.400 -0.331 0.000 0.800 139 E CB -0.733 28.783 29.700 -0.307 0.000 0.746 139 E HN 0.461 nan 8.360 nan 0.000 0.452 140 L N 0.853 121.953 121.223 -0.205 0.000 2.083 140 L HA -0.104 4.277 4.340 0.068 0.000 0.209 140 L C 2.213 178.952 176.870 -0.219 0.000 1.083 140 L CA 1.309 56.046 54.840 -0.172 0.000 0.752 140 L CB -0.559 41.424 42.059 -0.127 0.000 0.899 140 L HN 0.056 nan 8.230 nan 0.000 0.433 141 L N -0.718 120.325 121.223 -0.300 0.000 2.083 141 L HA -0.230 4.151 4.340 0.068 0.000 0.209 141 L C 2.569 179.236 176.870 -0.338 0.000 1.083 141 L CA 1.324 55.968 54.840 -0.327 0.000 0.752 141 L CB -0.523 41.261 42.059 -0.457 0.000 0.899 141 L HN 0.267 nan 8.230 nan 0.000 0.433 142 K N -0.114 120.044 120.400 -0.402 0.000 2.057 142 K HA -0.163 4.198 4.320 0.068 0.000 0.207 142 K C 2.221 178.726 176.600 -0.158 0.000 1.049 142 K CA 1.393 57.495 56.287 -0.309 0.000 0.931 142 K CB -0.240 32.073 32.500 -0.312 0.000 0.714 142 K HN 0.303 nan 8.250 nan 0.000 0.440 143 A N 1.312 124.052 122.820 -0.134 0.000 1.898 143 A HA -0.101 4.260 4.320 0.068 0.000 0.216 143 A C 2.116 179.687 177.584 -0.022 0.000 1.181 143 A CA 1.142 53.165 52.037 -0.023 0.000 0.620 143 A CB -0.513 18.487 19.000 0.001 0.000 0.819 143 A HN 0.131 nan 8.150 nan 0.000 0.442 144 L N -0.727 120.396 121.223 -0.166 0.000 2.027 144 L HA -0.157 4.224 4.340 0.068 0.000 0.206 144 L C 2.410 178.958 176.870 -0.537 0.000 1.074 144 L CA 1.704 56.310 54.840 -0.390 0.000 0.745 144 L CB -0.580 41.258 42.059 -0.368 0.000 0.898 144 L HN 0.438 nan 8.230 nan 0.000 0.433 145 D N -0.805 119.434 120.400 -0.268 0.000 2.178 145 D HA -0.274 4.407 4.640 0.068 0.000 0.201 145 D C 2.039 178.241 176.300 -0.164 0.000 0.980 145 D CA 1.160 55.077 54.000 -0.137 0.000 0.842 145 D CB -0.004 40.768 40.800 -0.047 0.000 0.948 145 D HN 0.288 nan 8.370 nan 0.000 0.472 146 Y N 0.759 120.930 120.300 -0.215 0.000 2.133 146 Y HA -0.185 4.403 4.550 0.062 0.000 0.287 146 Y C 2.653 178.435 175.900 -0.197 0.000 1.134 146 Y CA 1.926 59.913 58.100 -0.190 0.000 1.133 146 Y CB -0.832 37.544 38.460 -0.140 0.000 0.987 146 Y HN 0.351 nan 8.280 nan 0.000 0.502 147 C N -0.428 118.768 119.300 -0.173 0.000 2.422 147 C HA -0.145 4.356 4.460 0.068 0.000 0.279 147 C C 2.405 177.305 174.990 -0.151 0.000 1.305 147 C CA 1.411 60.341 59.018 -0.146 0.000 1.757 147 C CB -1.874 25.983 27.740 0.194 0.000 1.962 147 C HN 0.633 nan 8.230 nan 0.000 0.499 148 H N 2.012 120.904 119.070 -0.297 0.000 2.357 148 H HA -0.093 4.499 4.556 0.061 0.000 0.301 148 H C 2.680 177.386 175.328 -1.037 0.000 1.082 148 H CA 1.568 57.251 56.048 -0.610 0.000 1.342 148 H CB -0.020 29.427 29.762 -0.525 0.000 1.389 148 H HN 0.726 nan 8.280 nan 0.000 0.511 149 S N 0.666 115.662 115.700 -1.173 0.000 2.469 149 S HA -0.126 4.384 4.470 0.068 0.000 0.238 149 S C 1.583 175.702 174.600 -0.802 0.000 0.998 149 S CA 0.813 58.002 58.200 -1.686 0.000 0.957 149 S CB 0.079 62.623 63.200 -1.093 0.000 0.764 149 S HN 0.333 nan 8.310 nan 0.000 0.514 150 Q N 0.654 120.118 119.800 -0.561 0.000 2.246 150 Q HA 0.324 4.704 4.340 0.068 0.000 0.202 150 Q C 1.163 177.193 176.000 0.051 0.000 0.883 150 Q CA 0.486 56.130 55.803 -0.263 0.000 0.952 150 Q CB 0.051 28.607 28.738 -0.304 0.000 1.078 150 Q HN 0.763 nan 8.270 nan 0.000 0.493 151 G N 1.355 110.188 108.800 0.056 0.000 2.176 151 G HA2 -0.264 3.737 3.960 0.068 0.000 0.252 151 G HA3 -0.264 3.737 3.960 0.068 0.000 0.252 151 G C 0.017 175.154 174.900 0.395 0.000 1.024 151 G CA 0.136 45.450 45.100 0.357 0.000 0.755 151 G HN 0.348 nan 8.290 nan 0.000 0.507 152 I N -0.190 120.571 120.570 0.318 0.000 2.545 152 I HA 0.564 4.774 4.170 0.068 0.000 0.292 152 I C 0.403 176.767 176.117 0.412 0.000 1.040 152 I CA -1.028 60.391 61.300 0.197 0.000 1.068 152 I CB 1.912 39.896 38.000 -0.026 0.000 1.251 152 I HN 0.007 nan 8.210 nan 0.000 0.424 153 M N 4.329 124.097 119.600 0.280 0.000 2.336 153 M HA 0.312 4.833 4.480 0.068 0.000 0.342 153 M C 0.948 177.389 176.300 0.236 0.000 1.128 153 M CA -0.626 54.856 55.300 0.304 0.000 1.016 153 M CB 1.795 34.449 32.600 0.089 0.000 1.665 153 M HN 0.609 nan 8.290 nan 0.000 0.445 154 H N 3.905 123.061 119.070 0.143 0.000 2.343 154 H HA 0.070 4.667 4.556 0.069 0.000 0.303 154 H C 0.460 175.718 175.328 -0.117 0.000 1.068 154 H CA 1.906 57.895 56.048 -0.098 0.000 1.359 154 H CB 0.518 30.059 29.762 -0.369 0.000 1.402 154 H HN 0.760 nan 8.280 nan 0.000 0.515 155 R N -0.161 120.391 120.500 0.087 0.000 3.989 155 R HA -0.186 4.195 4.340 0.068 0.000 0.377 155 R C -0.569 175.738 176.300 0.011 0.000 1.158 155 R CA 1.101 57.211 56.100 0.017 0.000 1.035 155 R CB -1.701 28.587 30.300 -0.019 0.000 1.557 155 R HN 0.348 nan 8.270 nan 0.000 0.551 156 D N -0.021 120.470 120.400 0.152 0.000 3.118 156 D HA 0.145 4.826 4.640 0.068 0.000 0.352 156 D C -0.724 175.578 176.300 0.004 0.000 1.498 156 D CA -0.157 53.870 54.000 0.046 0.000 0.759 156 D CB 0.768 41.520 40.800 -0.080 0.000 1.251 156 D HN -0.021 nan 8.370 nan 0.000 0.504 157 V N 2.459 122.315 119.914 -0.097 0.000 2.521 157 V HA 0.329 4.490 4.120 0.068 0.000 0.286 157 V C 0.366 176.198 176.094 -0.437 0.000 1.034 157 V CA 0.560 62.654 62.300 -0.343 0.000 1.045 157 V CB 0.605 32.272 31.823 -0.260 0.000 0.974 157 V HN 0.344 nan 8.190 nan 0.000 0.480 158 K N 3.753 123.814 120.400 -0.564 0.000 2.660 158 K HA 0.413 4.774 4.320 0.068 0.000 0.285 158 K C -2.969 173.289 176.600 -0.571 0.000 0.997 158 K CA -1.490 54.243 56.287 -0.923 0.000 0.861 158 K CB 1.167 32.952 32.500 -1.192 0.000 1.469 158 K HN 0.084 nan 8.250 nan 0.000 0.395 159 P HA -0.229 nan 4.420 nan 0.000 0.217 159 P C 0.569 177.353 177.300 -0.861 0.000 1.151 159 P CA 1.460 64.052 63.100 -0.845 0.000 0.849 159 P CB -0.183 30.513 31.700 -1.674 0.000 0.787 160 H N -1.875 116.731 119.070 -0.774 0.000 2.456 160 H HA 0.009 4.605 4.556 0.067 0.000 0.296 160 H C 0.741 175.900 175.328 -0.281 0.000 1.079 160 H CA 0.822 56.635 56.048 -0.392 0.000 1.322 160 H CB -0.512 29.108 29.762 -0.236 0.000 1.388 160 H HN 0.209 nan 8.280 nan 0.000 0.538 161 N N 0.755 119.338 118.700 -0.196 0.000 2.235 161 N HA 0.086 4.867 4.740 0.068 0.000 0.209 161 N C -0.510 174.857 175.510 -0.239 0.000 1.122 161 N CA 0.116 53.040 53.050 -0.210 0.000 0.845 161 N CB 1.390 39.737 38.487 -0.233 0.000 1.004 161 N HN 0.003 nan 8.380 nan 0.000 0.499 162 V N 2.027 121.804 119.914 -0.227 0.000 2.305 162 V HA 0.347 4.508 4.120 0.068 0.000 0.275 162 V C -0.021 175.991 176.094 -0.137 0.000 1.020 162 V CA -0.380 61.811 62.300 -0.182 0.000 0.811 162 V CB 1.164 32.883 31.823 -0.173 0.000 1.031 162 V HN 0.079 nan 8.190 nan 0.000 0.439 163 M N 5.504 125.035 119.600 -0.115 0.000 2.146 163 M HA 0.545 5.066 4.480 0.068 0.000 0.357 163 M C -0.723 175.526 176.300 -0.085 0.000 1.261 163 M CA 0.122 55.364 55.300 -0.098 0.000 1.106 163 M CB 1.172 33.709 32.600 -0.105 0.000 1.612 163 M HN 0.408 nan 8.290 nan 0.000 0.470 164 I N 2.163 122.677 120.570 -0.094 0.000 2.465 164 I HA 0.232 4.442 4.170 0.068 0.000 0.291 164 I C -0.470 175.625 176.117 -0.036 0.000 1.014 164 I CA -0.662 60.572 61.300 -0.111 0.000 1.093 164 I CB 1.979 39.780 38.000 -0.332 0.000 1.267 164 I HN 0.529 nan 8.210 nan 0.000 0.431 165 D N 5.171 125.598 120.400 0.045 0.000 2.467 165 D HA 0.095 4.776 4.640 0.068 0.000 0.220 165 D C 0.969 177.389 176.300 0.200 0.000 1.103 165 D CA 0.104 54.160 54.000 0.093 0.000 0.886 165 D CB 0.484 41.336 40.800 0.086 0.000 1.025 165 D HN 0.568 nan 8.370 nan 0.000 0.514 166 H N 2.136 121.245 119.070 0.065 0.000 2.421 166 H HA -0.162 4.434 4.556 0.067 0.000 0.298 166 H C 1.347 176.756 175.328 0.135 0.000 1.087 166 H CA 1.043 57.170 56.048 0.132 0.000 1.330 166 H CB 0.772 30.587 29.762 0.088 0.000 1.388 166 H HN 0.353 nan 8.280 nan 0.000 0.526 167 E N 1.190 121.460 120.200 0.118 0.000 2.047 167 E HA -0.121 4.270 4.350 0.068 0.000 0.191 167 E C 1.896 178.521 176.600 0.043 0.000 0.987 167 E CA 1.293 57.708 56.400 0.025 0.000 0.799 167 E CB -0.365 29.359 29.700 0.040 0.000 0.752 167 E HN 0.561 nan 8.360 nan 0.000 0.449 168 L N 0.040 121.318 121.223 0.091 0.000 2.592 168 L HA 0.319 4.699 4.340 0.068 0.000 0.227 168 L C 0.224 177.178 176.870 0.141 0.000 1.127 168 L CA 0.019 54.914 54.840 0.091 0.000 0.884 168 L CB -0.295 41.818 42.059 0.089 0.000 1.065 168 L HN 0.059 nan 8.230 nan 0.000 0.457 169 R N 1.238 121.874 120.500 0.227 0.000 3.251 169 R HA -0.189 4.191 4.340 0.068 0.000 0.249 169 R C 0.032 176.595 176.300 0.439 0.000 0.949 169 R CA 0.650 56.983 56.100 0.388 0.000 0.645 169 R CB -1.450 28.916 30.300 0.111 0.000 1.065 169 R HN 0.332 nan 8.270 nan 0.000 0.452 170 K N 1.073 121.686 120.400 0.355 0.000 2.324 170 K HA 0.598 4.959 4.320 0.068 0.000 0.253 170 K C -1.015 175.708 176.600 0.205 0.000 0.932 170 K CA -0.787 55.646 56.287 0.243 0.000 0.799 170 K CB 1.417 34.000 32.500 0.139 0.000 1.154 170 K HN 0.185 nan 8.250 nan 0.000 0.425 171 L N 3.428 124.739 121.223 0.147 0.000 2.362 171 L HA 0.650 5.031 4.340 0.068 0.000 0.271 171 L C -1.330 175.547 176.870 0.013 0.000 1.002 171 L CA -0.685 54.198 54.840 0.070 0.000 0.818 171 L CB 1.436 43.554 42.059 0.099 0.000 1.298 171 L HN 0.629 nan 8.230 nan 0.000 0.420 172 R N 4.330 124.820 120.500 -0.017 0.000 2.575 172 R HA 0.448 4.829 4.340 0.068 0.000 0.293 172 R C -1.482 174.804 176.300 -0.023 0.000 0.983 172 R CA -0.873 55.221 56.100 -0.011 0.000 0.887 172 R CB 2.048 32.336 30.300 -0.019 0.000 1.184 172 R HN 0.531 nan 8.270 nan 0.000 0.445 173 L N 5.416 126.659 121.223 0.034 0.000 2.278 173 L HA 0.444 4.825 4.340 0.068 0.000 0.287 173 L C 0.061 177.007 176.870 0.127 0.000 1.072 173 L CA -0.109 54.725 54.840 -0.010 0.000 0.819 173 L CB 0.174 42.243 42.059 0.017 0.000 1.176 173 L HN 0.657 nan 8.230 nan 0.000 0.435 174 I N 0.541 121.074 120.570 -0.062 0.000 3.449 174 I HA 0.587 4.798 4.170 0.068 0.000 0.294 174 I C -0.308 175.690 176.117 -0.198 0.000 1.163 174 I CA -0.953 60.317 61.300 -0.049 0.000 1.010 174 I CB 1.013 38.930 38.000 -0.138 0.000 1.307 174 I HN 0.531 nan 8.210 nan 0.000 0.518 175 D N 1.415 121.729 120.400 -0.144 0.000 3.400 175 D HA -0.218 4.463 4.640 0.068 0.000 0.226 175 D C -0.869 175.232 176.300 -0.332 0.000 1.152 175 D CA 0.781 54.691 54.000 -0.151 0.000 1.008 175 D CB -0.414 40.298 40.800 -0.147 0.000 0.866 175 D HN 0.631 nan 8.370 nan 0.000 0.402 176 W N 1.294 122.514 121.300 -0.133 0.000 3.364 176 W HA 0.434 5.131 4.660 0.063 0.000 0.397 176 W C 2.097 178.512 176.519 -0.173 0.000 1.107 176 W CA 0.024 57.233 57.345 -0.227 0.000 1.892 176 W CB 0.065 29.459 29.460 -0.110 0.000 1.027 176 W HN 0.434 nan 8.180 nan 0.000 0.761 177 G N 0.017 108.806 108.800 -0.018 0.000 2.471 177 G HA2 -0.142 3.858 3.960 0.068 0.000 0.219 177 G HA3 -0.142 3.858 3.960 0.068 0.000 0.219 177 G C 1.180 176.058 174.900 -0.035 0.000 1.125 177 G CA 0.581 45.686 45.100 0.008 0.000 0.775 177 G HN 0.308 nan 8.290 nan 0.000 0.548 178 L N 0.220 121.368 121.223 -0.124 0.000 2.693 178 L HA 0.389 4.770 4.340 0.068 0.000 0.235 178 L C 1.541 178.345 176.870 -0.110 0.000 1.127 178 L CA -0.448 54.334 54.840 -0.097 0.000 0.914 178 L CB 0.211 42.204 42.059 -0.111 0.000 1.193 178 L HN 0.182 nan 8.230 nan 0.000 0.502 179 A N 0.610 123.340 122.820 -0.149 0.000 2.425 179 A HA 0.347 4.708 4.320 0.068 0.000 0.242 179 A C 0.180 177.733 177.584 -0.052 0.000 1.077 179 A CA 0.406 52.393 52.037 -0.085 0.000 0.781 179 A CB 0.523 19.569 19.000 0.077 0.000 1.020 179 A HN 0.189 nan 8.150 nan 0.000 0.494 180 E N -0.525 119.645 120.200 -0.050 0.000 2.433 180 E HA 0.457 4.848 4.350 0.068 0.000 0.278 180 E C -1.640 174.919 176.600 -0.068 0.000 0.976 180 E CA -0.417 55.978 56.400 -0.008 0.000 0.793 180 E CB 1.423 31.178 29.700 0.092 0.000 1.311 180 E HN 0.454 nan 8.360 nan 0.000 0.460 181 F N 1.280 121.355 119.950 0.209 0.000 2.410 181 F HA 0.193 4.762 4.527 0.069 0.000 0.348 181 F C 0.386 176.189 175.800 0.006 0.000 1.106 181 F CA -0.420 57.666 58.000 0.144 0.000 1.163 181 F CB 0.408 39.540 39.000 0.220 0.000 1.129 181 F HN 0.287 nan 8.300 nan 0.000 0.516 182 Y N 3.316 123.581 120.300 -0.058 0.000 2.327 182 Y HA 0.380 4.975 4.550 0.075 0.000 0.336 182 Y C -0.924 174.784 175.900 -0.319 0.000 1.035 182 Y CA -0.760 57.230 58.100 -0.182 0.000 1.165 182 Y CB 0.169 38.349 38.460 -0.466 0.000 1.181 182 Y HN 0.554 nan 8.280 nan 0.000 0.494 183 H N 6.201 124.800 119.070 -0.784 0.000 2.744 183 H HA 0.343 4.941 4.556 0.070 0.000 0.339 183 H C -2.574 172.234 175.328 -0.867 0.000 1.004 183 H CA -2.256 53.385 56.048 -0.678 0.000 1.257 183 H CB 1.335 30.832 29.762 -0.441 0.000 1.552 183 H HN 0.542 nan 8.280 nan 0.000 0.522 184 P HA -0.030 nan 4.420 nan 0.000 0.258 184 P C 1.011 178.226 177.300 -0.142 0.000 1.172 184 P CA 1.534 64.502 63.100 -0.220 0.000 0.762 184 P CB 0.430 32.117 31.700 -0.022 0.000 0.764 185 G N 2.149 110.909 108.800 -0.067 0.000 2.205 185 G HA2 -0.304 3.697 3.960 0.068 0.000 0.261 185 G HA3 -0.304 3.697 3.960 0.068 0.000 0.261 185 G C 0.348 175.166 174.900 -0.136 0.000 0.980 185 G CA 0.108 45.173 45.100 -0.059 0.000 0.632 185 G HN 0.680 nan 8.290 nan 0.000 0.533 186 K N 1.391 121.649 120.400 -0.236 0.000 2.382 186 K HA 0.351 4.712 4.320 0.068 0.000 0.275 186 K C -0.021 176.280 176.600 -0.499 0.000 1.009 186 K CA -0.005 56.034 56.287 -0.413 0.000 0.970 186 K CB 0.186 32.330 32.500 -0.593 0.000 0.934 186 K HN 0.410 nan 8.250 nan 0.000 0.479 187 E N 3.310 123.228 120.200 -0.470 0.000 2.146 187 E HA 0.143 4.533 4.350 0.068 0.000 0.282 187 E C -1.126 175.189 176.600 -0.475 0.000 0.989 187 E CA -0.474 55.717 56.400 -0.348 0.000 0.799 187 E CB 0.783 30.375 29.700 -0.180 0.000 1.088 187 E HN 0.390 nan 8.360 nan 0.000 0.397 188 Y N 0.941 121.079 120.300 -0.271 0.000 2.545 188 Y HA 0.158 4.750 4.550 0.070 0.000 0.324 188 Y C 0.981 176.865 175.900 -0.027 0.000 1.220 188 Y CA -0.947 57.031 58.100 -0.203 0.000 1.290 188 Y CB 0.730 38.930 38.460 -0.432 0.000 1.355 188 Y HN 0.425 nan 8.280 nan 0.000 0.516 189 N N 0.586 119.441 118.700 0.258 0.000 2.518 189 N HA 0.050 4.831 4.740 0.068 0.000 0.266 189 N C 0.537 176.229 175.510 0.304 0.000 1.196 189 N CA 0.168 53.348 53.050 0.217 0.000 0.947 189 N CB 1.411 40.005 38.487 0.178 0.000 1.098 189 N HN 0.635 nan 8.380 nan 0.000 0.450 190 V N 1.469 121.510 119.914 0.211 0.000 3.647 190 V HA 0.260 4.421 4.120 0.068 0.000 0.279 190 V C 1.002 177.142 176.094 0.076 0.000 1.314 190 V CA 0.410 62.812 62.300 0.170 0.000 1.125 190 V CB -0.328 31.563 31.823 0.114 0.000 0.907 190 V HN 0.479 nan 8.190 nan 0.000 0.434 191 R N 1.679 122.228 120.500 0.083 0.000 4.518 191 R HA 0.464 4.845 4.340 0.068 0.000 0.243 191 R C -0.274 176.051 176.300 0.043 0.000 1.720 191 R CA 0.067 56.196 56.100 0.048 0.000 1.526 191 R CB 0.599 30.929 30.300 0.051 0.000 1.425 191 R HN 0.662 nan 8.270 nan 0.000 0.787 192 V N -2.886 117.042 119.914 0.024 0.000 3.158 192 V HA 0.953 5.114 4.120 0.068 0.000 0.315 192 V C 0.241 176.320 176.094 -0.026 0.000 1.148 192 V CA -0.806 61.498 62.300 0.007 0.000 1.042 192 V CB 1.526 33.366 31.823 0.029 0.000 1.101 192 V HN 0.514 nan 8.190 nan 0.000 0.448 193 A N 0.851 123.653 122.820 -0.030 0.000 6.560 193 A HA 0.038 4.399 4.320 0.068 0.000 0.337 193 A C 0.165 177.744 177.584 -0.009 0.000 1.915 193 A CA 0.453 52.484 52.037 -0.010 0.000 0.634 193 A CB -2.295 16.717 19.000 0.019 0.000 1.742 193 A HN 2.105 nan 8.150 nan 0.000 0.412 194 S N 0.027 115.754 115.700 0.044 0.000 2.525 194 S HA 0.539 5.050 4.470 0.068 0.000 0.290 194 S C 1.365 175.980 174.600 0.024 0.000 1.152 194 S CA 0.000 58.206 58.200 0.010 0.000 1.072 194 S CB 1.644 64.866 63.200 0.038 0.000 1.027 194 S HN 0.893 nan 8.310 nan 0.000 0.500 195 R N 0.901 121.306 120.500 -0.159 0.000 2.159 195 R HA -0.244 4.137 4.340 0.068 0.000 0.249 195 R C 1.046 177.284 176.300 -0.104 0.000 1.136 195 R CA 2.200 58.178 56.100 -0.203 0.000 0.951 195 R CB -0.567 29.499 30.300 -0.390 0.000 0.876 195 R HN 0.762 nan 8.270 nan 0.000 0.440 196 Y N -1.123 119.155 120.300 -0.036 0.000 2.483 196 Y HA -0.110 4.480 4.550 0.067 0.000 0.291 196 Y C 1.420 177.051 175.900 -0.449 0.000 1.143 196 Y CA 0.696 58.636 58.100 -0.268 0.000 1.289 196 Y CB -0.202 37.971 38.460 -0.478 0.000 0.983 196 Y HN 0.088 nan 8.280 nan 0.000 0.556 197 F N -0.485 119.635 119.950 0.285 0.000 2.661 197 F HA 0.255 4.821 4.527 0.066 0.000 0.306 197 F C 0.661 176.632 175.800 0.285 0.000 1.094 197 F CA -0.888 57.286 58.000 0.291 0.000 1.254 197 F CB -0.009 39.091 39.000 0.166 0.000 1.040 197 F HN -0.337 nan 8.300 nan 0.000 0.562 198 K N 1.350 121.899 120.400 0.248 0.000 2.368 198 K HA 0.325 4.686 4.320 0.068 0.000 0.282 198 K C 0.791 177.322 176.600 -0.114 0.000 1.035 198 K CA -0.194 56.131 56.287 0.063 0.000 0.973 198 K CB 0.654 33.140 32.500 -0.023 0.000 0.957 198 K HN 0.233 nan 8.250 nan 0.000 0.474 199 G N 3.315 111.911 108.800 -0.339 0.000 2.539 199 G HA2 0.104 4.105 3.960 0.068 0.000 0.258 199 G HA3 0.104 4.105 3.960 0.068 0.000 0.258 199 G C -1.780 172.655 174.900 -0.776 0.000 1.202 199 G CA -1.393 43.120 45.100 -0.980 0.000 0.851 199 G HN 0.357 nan 8.290 nan 0.000 0.556 200 P HA -0.178 nan 4.420 nan 0.000 0.217 200 P C 1.905 179.085 177.300 -0.199 0.000 1.151 200 P CA 1.595 64.401 63.100 -0.491 0.000 0.849 200 P CB 0.221 31.616 31.700 -0.507 0.000 0.787 201 E N 0.175 120.248 120.200 -0.212 0.000 2.118 201 E HA -0.170 4.221 4.350 0.068 0.000 0.195 201 E C 1.918 178.447 176.600 -0.119 0.000 0.992 201 E CA 1.290 57.626 56.400 -0.106 0.000 0.804 201 E CB -1.370 28.193 29.700 -0.229 0.000 0.741 201 E HN 0.298 nan 8.360 nan 0.000 0.458 202 L N 0.368 121.468 121.223 -0.206 0.000 2.156 202 L HA -0.043 4.338 4.340 0.068 0.000 0.208 202 L C 2.716 179.543 176.870 -0.072 0.000 1.095 202 L CA 0.682 55.437 54.840 -0.142 0.000 0.770 202 L CB -0.399 41.544 42.059 -0.195 0.000 0.914 202 L HN 0.062 nan 8.230 nan 0.000 0.439 203 L N -0.265 120.901 121.223 -0.095 0.000 2.313 203 L HA -0.042 4.339 4.340 0.068 0.000 0.214 203 L C 1.918 178.768 176.870 -0.035 0.000 1.119 203 L CA 0.388 55.195 54.840 -0.055 0.000 0.809 203 L CB -0.194 41.813 42.059 -0.086 0.000 0.933 203 L HN 0.235 nan 8.230 nan 0.000 0.449 204 V N -5.534 114.366 119.914 -0.024 0.000 3.427 204 V HA 0.257 4.418 4.120 0.068 0.000 0.305 204 V C 0.048 176.134 176.094 -0.013 0.000 1.412 204 V CA -0.188 62.101 62.300 -0.017 0.000 1.086 204 V CB 0.043 31.873 31.823 0.012 0.000 0.964 204 V HN 0.304 nan 8.190 nan 0.000 0.439 205 D N -0.028 120.372 120.400 0.001 0.000 2.981 205 D HA -0.192 4.489 4.640 0.068 0.000 0.223 205 D C -0.014 176.297 176.300 0.017 0.000 1.151 205 D CA 1.297 55.309 54.000 0.019 0.000 0.827 205 D CB -1.558 39.253 40.800 0.018 0.000 1.101 205 D HN 0.641 nan 8.370 nan 0.000 0.426 206 L N 1.038 122.263 121.223 0.002 0.000 2.385 206 L HA 0.098 4.478 4.340 0.068 0.000 0.285 206 L C 1.524 178.438 176.870 0.074 0.000 1.125 206 L CA -0.008 54.820 54.840 -0.020 0.000 0.890 206 L CB 0.280 42.270 42.059 -0.115 0.000 1.251 206 L HN 0.031 nan 8.230 nan 0.000 0.445 207 Q N 1.363 121.205 119.800 0.069 0.000 2.331 207 Q HA -0.047 4.334 4.340 0.068 0.000 0.203 207 Q C -0.064 175.919 176.000 -0.027 0.000 0.944 207 Q CA 0.593 56.448 55.803 0.087 0.000 0.892 207 Q CB 0.190 28.944 28.738 0.027 0.000 0.983 207 Q HN 0.753 nan 8.270 nan 0.000 0.482 208 D N 0.703 121.095 120.400 -0.013 0.000 2.845 208 D HA -0.001 4.680 4.640 0.068 0.000 0.235 208 D C -0.168 176.154 176.300 0.037 0.000 1.158 208 D CA -0.356 53.639 54.000 -0.008 0.000 0.990 208 D CB -0.773 40.041 40.800 0.024 0.000 1.094 208 D HN 0.166 nan 8.370 nan 0.000 0.486 209 Y N -0.220 120.108 120.300 0.047 0.000 2.418 209 Y HA 0.584 5.173 4.550 0.066 0.000 0.327 209 Y C 0.162 176.046 175.900 -0.027 0.000 1.309 209 Y CA -1.168 56.858 58.100 -0.122 0.000 1.423 209 Y CB 0.528 38.863 38.460 -0.209 0.000 1.423 209 Y HN 0.125 nan 8.280 nan 0.000 0.532 210 D N -2.604 117.876 120.400 0.133 0.000 3.158 210 D HA 0.190 4.870 4.640 0.068 0.000 0.314 210 D C 0.264 176.405 176.300 -0.264 0.000 1.308 210 D CA -0.726 53.120 54.000 -0.258 0.000 1.001 210 D CB 0.052 40.495 40.800 -0.595 0.000 1.389 210 D HN 0.365 nan 8.370 nan 0.000 0.595 211 Y N 0.357 120.440 120.300 -0.362 0.000 2.228 211 Y HA -0.165 4.430 4.550 0.075 0.000 0.285 211 Y C 2.682 178.400 175.900 -0.303 0.000 1.178 211 Y CA 1.646 59.431 58.100 -0.525 0.000 1.202 211 Y CB -1.157 36.748 38.460 -0.925 0.000 0.974 211 Y HN 0.427 nan 8.280 nan 0.000 0.527 212 S N 0.008 115.716 115.700 0.012 0.000 2.462 212 S HA -0.221 4.289 4.470 0.068 0.000 0.243 212 S C 1.938 176.604 174.600 0.110 0.000 1.003 212 S CA 1.195 59.451 58.200 0.095 0.000 0.970 212 S CB -0.874 62.419 63.200 0.155 0.000 0.762 212 S HN 0.435 nan 8.310 nan 0.000 0.510 213 L N 2.424 123.672 121.223 0.043 0.000 2.046 213 L HA -0.065 4.316 4.340 0.068 0.000 0.208 213 L C 1.629 178.564 176.870 0.108 0.000 1.077 213 L CA 2.053 56.892 54.840 -0.001 0.000 0.747 213 L CB -0.944 41.002 42.059 -0.189 0.000 0.896 213 L HN 0.081 nan 8.230 nan 0.000 0.432 214 D N -0.766 119.711 120.400 0.130 0.000 2.178 214 D HA -0.154 4.526 4.640 0.068 0.000 0.201 214 D C 2.150 178.539 176.300 0.148 0.000 0.980 214 D CA 1.152 55.250 54.000 0.163 0.000 0.842 214 D CB -0.066 40.904 40.800 0.285 0.000 0.948 214 D HN 0.340 nan 8.370 nan 0.000 0.472 215 M N -0.729 118.969 119.600 0.164 0.000 2.254 215 M HA -0.093 4.428 4.480 0.068 0.000 0.265 215 M C 2.072 178.416 176.300 0.074 0.000 1.066 215 M CA 0.605 55.965 55.300 0.100 0.000 1.123 215 M CB -1.017 31.642 32.600 0.099 0.000 1.388 215 M HN 0.305 nan 8.290 nan 0.000 0.425 216 W N 1.318 122.618 121.300 0.001 0.000 2.379 216 W HA -0.129 4.570 4.660 0.066 0.000 0.307 216 W C 1.929 178.487 176.519 0.066 0.000 1.200 216 W CA 1.657 59.006 57.345 0.006 0.000 1.297 216 W CB -0.437 29.018 29.460 -0.009 0.000 1.140 216 W HN 0.193 nan 8.180 nan 0.000 0.507 217 S N 1.563 117.434 115.700 0.286 0.000 2.383 217 S HA -0.246 4.265 4.470 0.068 0.000 0.229 217 S C 1.737 176.414 174.600 0.128 0.000 1.030 217 S CA 1.621 59.991 58.200 0.284 0.000 1.002 217 S CB -0.879 62.463 63.200 0.237 0.000 0.829 217 S HN 0.283 nan 8.310 nan 0.000 0.467 218 L N 2.218 123.454 121.223 0.021 0.000 2.046 218 L HA 0.028 4.409 4.340 0.068 0.000 0.208 218 L C 2.254 179.082 176.870 -0.071 0.000 1.077 218 L CA 2.019 56.842 54.840 -0.028 0.000 0.747 218 L CB -1.337 40.693 42.059 -0.048 0.000 0.896 218 L HN 0.288 nan 8.230 nan 0.000 0.432 219 G N -1.206 107.468 108.800 -0.210 0.000 2.440 219 G HA2 -0.281 3.720 3.960 0.068 0.000 0.218 219 G HA3 -0.281 3.720 3.960 0.068 0.000 0.218 219 G C 1.587 176.302 174.900 -0.308 0.000 1.154 219 G CA 1.044 45.929 45.100 -0.358 0.000 0.767 219 G HN 0.545 nan 8.290 nan 0.000 0.552 220 C N 0.080 119.235 119.300 -0.242 0.000 2.432 220 C HA 0.018 4.519 4.460 0.068 0.000 0.277 220 C C 2.782 177.808 174.990 0.060 0.000 1.249 220 C CA 1.211 60.180 59.018 -0.082 0.000 1.725 220 C CB -0.838 26.975 27.740 0.121 0.000 2.028 220 C HN 0.571 nan 8.230 nan 0.000 0.477 221 M N -0.393 119.345 119.600 0.229 0.000 2.086 221 M HA -0.153 4.368 4.480 0.068 0.000 0.261 221 M C 2.074 178.416 176.300 0.070 0.000 1.067 221 M CA 2.004 57.446 55.300 0.237 0.000 1.116 221 M CB -0.419 32.258 32.600 0.129 0.000 1.348 221 M HN 0.386 nan 8.290 nan 0.000 0.407 222 F N 0.970 120.829 119.950 -0.151 0.000 2.134 222 F HA -0.127 4.451 4.527 0.086 0.000 0.299 222 F C 2.268 177.843 175.800 -0.375 0.000 1.097 222 F CA 1.612 59.468 58.000 -0.239 0.000 1.264 222 F CB -0.779 38.065 39.000 -0.260 0.000 1.001 222 F HN 0.212 nan 8.300 nan 0.000 0.479 223 A N 0.145 122.639 122.820 -0.543 0.000 1.902 223 A HA -0.056 4.304 4.320 0.068 0.000 0.217 223 A C 2.526 179.795 177.584 -0.526 0.000 1.181 223 A CA 1.674 53.215 52.037 -0.826 0.000 0.623 223 A CB -1.794 16.428 19.000 -1.296 0.000 0.818 223 A HN 0.490 nan 8.150 nan 0.000 0.443 224 G N -0.791 107.856 108.800 -0.256 0.000 2.422 224 G HA2 -0.214 3.787 3.960 0.068 0.000 0.218 224 G HA3 -0.214 3.787 3.960 0.068 0.000 0.218 224 G C 1.634 176.497 174.900 -0.062 0.000 1.146 224 G CA 1.229 46.318 45.100 -0.019 0.000 0.769 224 G HN 0.478 nan 8.290 nan 0.000 0.547 225 M N 0.361 119.841 119.600 -0.199 0.000 2.098 225 M HA 0.084 4.605 4.480 0.068 0.000 0.262 225 M C 2.628 178.685 176.300 -0.405 0.000 1.072 225 M CA 1.381 56.522 55.300 -0.264 0.000 1.133 225 M CB -0.350 32.032 32.600 -0.363 0.000 1.344 225 M HN 0.432 nan 8.290 nan 0.000 0.414 226 I N -3.048 117.085 120.570 -0.729 0.000 2.546 226 I HA -0.123 4.087 4.170 0.068 0.000 0.255 226 I C 1.281 177.004 176.117 -0.657 0.000 1.163 226 I CA 1.357 62.164 61.300 -0.822 0.000 1.457 226 I CB -0.388 36.860 38.000 -1.253 0.000 1.092 226 I HN 0.051 nan 8.210 nan 0.000 0.434 227 F N 1.795 121.565 119.950 -0.300 0.000 2.727 227 F HA 0.362 4.931 4.527 0.069 0.000 0.302 227 F C 0.683 176.460 175.800 -0.039 0.000 1.097 227 F CA -0.526 57.401 58.000 -0.122 0.000 1.330 227 F CB -0.049 38.914 39.000 -0.062 0.000 1.084 227 F HN -0.006 nan 8.300 nan 0.000 0.578 228 R N 0.990 121.531 120.500 0.069 0.000 3.336 228 R HA -0.238 4.143 4.340 0.068 0.000 0.260 228 R C -0.105 176.253 176.300 0.098 0.000 1.032 228 R CA 0.423 56.570 56.100 0.079 0.000 0.693 228 R CB -2.173 28.181 30.300 0.091 0.000 1.134 228 R HN 0.391 nan 8.270 nan 0.000 0.433 229 K N 1.377 121.846 120.400 0.116 0.000 2.664 229 K HA 0.180 4.541 4.320 0.068 0.000 0.234 229 K C -0.696 175.929 176.600 0.042 0.000 0.980 229 K CA -0.435 55.893 56.287 0.069 0.000 0.996 229 K CB 0.964 33.530 32.500 0.110 0.000 1.190 229 K HN 0.264 nan 8.250 nan 0.000 0.479 230 E N 4.608 124.803 120.200 -0.007 0.000 2.191 230 E HA 0.474 4.865 4.350 0.068 0.000 0.263 230 E C -2.353 174.161 176.600 -0.143 0.000 0.881 230 E CA -1.730 54.675 56.400 0.008 0.000 0.757 230 E CB 1.328 31.117 29.700 0.149 0.000 1.147 230 E HN 0.240 nan 8.360 nan 0.000 0.414 231 P HA 0.115 nan 4.420 nan 0.000 0.278 231 P C -0.313 176.861 177.300 -0.210 0.000 1.258 231 P CA -0.645 62.322 63.100 -0.222 0.000 0.811 231 P CB 0.846 32.227 31.700 -0.531 0.000 1.063 232 F N 0.446 120.194 119.950 -0.337 0.000 2.206 232 F HA 0.099 4.670 4.527 0.073 0.000 0.298 232 F C 0.543 176.018 175.800 -0.540 0.000 1.090 232 F CA 0.760 58.462 58.000 -0.497 0.000 1.323 232 F CB -0.080 38.499 39.000 -0.701 0.000 1.028 232 F HN 0.032 nan 8.300 nan 0.000 0.492 233 F N 0.284 120.155 119.950 -0.133 0.000 2.311 233 F HA 0.200 4.767 4.527 0.065 0.000 0.371 233 F C -0.738 175.015 175.800 -0.077 0.000 1.083 233 F CA -1.116 56.813 58.000 -0.117 0.000 1.113 233 F CB -0.093 38.939 39.000 0.053 0.000 1.349 233 F HN -0.173 nan 8.300 nan 0.000 0.470 234 Y N 3.041 123.252 120.300 -0.148 0.000 2.821 234 Y HA 0.571 5.162 4.550 0.067 0.000 0.331 234 Y C 0.527 176.297 175.900 -0.216 0.000 1.251 234 Y CA -1.180 56.749 58.100 -0.286 0.000 1.494 234 Y CB -0.008 38.245 38.460 -0.345 0.000 1.493 234 Y HN 0.544 nan 8.280 nan 0.000 0.496 235 G N 1.446 110.149 108.800 -0.161 0.000 2.448 235 G HA2 0.170 4.171 3.960 0.068 0.000 0.285 235 G HA3 0.170 4.171 3.960 0.068 0.000 0.285 235 G C -0.281 174.340 174.900 -0.465 0.000 1.176 235 G CA -0.472 44.478 45.100 -0.251 0.000 0.852 235 G HN 0.774 nan 8.290 nan 0.000 0.530 236 H N -0.934 118.061 119.070 -0.124 0.000 2.551 236 H HA 0.262 4.859 4.556 0.069 0.000 0.271 236 H C -0.312 174.977 175.328 -0.065 0.000 0.984 236 H CA 0.446 56.420 56.048 -0.123 0.000 1.164 236 H CB 0.453 30.139 29.762 -0.127 0.000 1.437 236 H HN 0.738 nan 8.280 nan 0.000 0.550 237 D N -3.055 117.361 120.400 0.027 0.000 2.755 237 D HA 0.058 4.739 4.640 0.068 0.000 0.277 237 D C 0.085 176.396 176.300 0.018 0.000 1.261 237 D CA -0.819 53.183 54.000 0.003 0.000 0.759 237 D CB 0.343 41.145 40.800 0.003 0.000 1.279 237 D HN -0.272 nan 8.370 nan 0.000 0.420 238 N N -0.537 118.173 118.700 0.016 0.000 2.104 238 N HA -0.168 4.613 4.740 0.068 0.000 0.190 238 N C 1.168 176.771 175.510 0.155 0.000 1.024 238 N CA 1.369 54.456 53.050 0.061 0.000 0.853 238 N CB -0.577 37.945 38.487 0.059 0.000 1.008 238 N HN 0.442 nan 8.380 nan 0.000 0.424 239 H N 0.365 119.432 119.070 -0.004 0.000 2.321 239 H HA -0.060 4.537 4.556 0.068 0.000 0.300 239 H C 1.585 176.921 175.328 0.013 0.000 1.087 239 H CA 1.257 57.307 56.048 0.004 0.000 1.319 239 H CB -0.587 29.181 29.762 0.010 0.000 1.379 239 H HN 0.278 nan 8.280 nan 0.000 0.501 240 D N -0.421 120.074 120.400 0.158 0.000 2.219 240 D HA -0.135 4.546 4.640 0.068 0.000 0.205 240 D C 2.185 178.523 176.300 0.064 0.000 0.970 240 D CA 0.659 54.724 54.000 0.108 0.000 0.851 240 D CB 0.130 41.011 40.800 0.134 0.000 0.943 240 D HN 0.162 nan 8.370 nan 0.000 0.488 241 Q N -0.157 119.673 119.800 0.049 0.000 2.084 241 Q HA -0.101 4.280 4.340 0.068 0.000 0.202 241 Q C 1.939 177.935 176.000 -0.006 0.000 0.978 241 Q CA 1.065 56.886 55.803 0.029 0.000 0.844 241 Q CB -0.585 28.168 28.738 0.025 0.000 0.898 241 Q HN 0.392 nan 8.270 nan 0.000 0.426 242 L N -0.658 120.559 121.223 -0.010 0.000 2.141 242 L HA -0.074 4.307 4.340 0.068 0.000 0.209 242 L C 1.982 178.849 176.870 -0.005 0.000 1.094 242 L CA 1.288 56.109 54.840 -0.032 0.000 0.763 242 L CB -0.504 41.531 42.059 -0.039 0.000 0.908 242 L HN 0.139 nan 8.230 nan 0.000 0.437 243 V N -0.409 119.515 119.914 0.016 0.000 2.307 243 V HA -0.240 3.921 4.120 0.068 0.000 0.245 243 V C 2.657 178.741 176.094 -0.018 0.000 1.045 243 V CA 1.565 63.880 62.300 0.025 0.000 1.024 243 V CB -0.741 31.114 31.823 0.053 0.000 0.651 243 V HN 0.378 nan 8.190 nan 0.000 0.449 244 K N -0.026 120.376 120.400 0.004 0.000 2.097 244 K HA -0.049 4.311 4.320 0.068 0.000 0.206 244 K C 1.984 178.603 176.600 0.032 0.000 1.049 244 K CA 1.472 57.779 56.287 0.034 0.000 0.933 244 K CB -0.526 32.032 32.500 0.097 0.000 0.717 244 K HN 0.448 nan 8.250 nan 0.000 0.442 245 I N 0.752 121.247 120.570 -0.125 0.000 2.202 245 I HA -0.219 3.992 4.170 0.068 0.000 0.242 245 I C 2.388 178.480 176.117 -0.041 0.000 1.091 245 I CA 1.046 62.146 61.300 -0.334 0.000 1.368 245 I CB -0.409 37.350 38.000 -0.401 0.000 1.058 245 I HN 0.019 nan 8.210 nan 0.000 0.410 246 A N 0.767 123.619 122.820 0.054 0.000 1.972 246 A HA -0.213 4.148 4.320 0.068 0.000 0.219 246 A C 2.218 179.832 177.584 0.049 0.000 1.169 246 A CA 1.515 53.650 52.037 0.164 0.000 0.635 246 A CB -0.459 18.649 19.000 0.181 0.000 0.810 246 A HN 0.337 nan 8.150 nan 0.000 0.446 247 K N -0.748 119.569 120.400 -0.137 0.000 2.442 247 K HA 0.038 4.399 4.320 0.068 0.000 0.198 247 K C 1.360 177.943 176.600 -0.030 0.000 1.042 247 K CA 1.023 57.147 56.287 -0.271 0.000 0.958 247 K CB 0.022 32.340 32.500 -0.304 0.000 0.766 247 K HN 0.390 nan 8.250 nan 0.000 0.474 248 V N 0.219 120.177 119.914 0.075 0.000 2.743 248 V HA -0.032 4.129 4.120 0.068 0.000 0.237 248 V C 1.712 177.812 176.094 0.009 0.000 1.113 248 V CA 0.577 62.952 62.300 0.125 0.000 1.141 248 V CB -0.009 32.014 31.823 0.334 0.000 0.873 248 V HN 0.165 nan 8.190 nan 0.000 0.486 249 L N 0.638 121.884 121.223 0.038 0.000 2.395 249 L HA 0.387 4.768 4.340 0.068 0.000 0.218 249 L C 1.127 178.088 176.870 0.152 0.000 1.130 249 L CA 0.928 55.773 54.840 0.008 0.000 0.826 249 L CB -0.733 41.216 42.059 -0.183 0.000 0.941 249 L HN 0.572 nan 8.230 nan 0.000 0.451 250 G N 0.087 109.000 108.800 0.189 0.000 2.705 250 G HA2 -0.236 3.765 3.960 0.068 0.000 0.686 250 G HA3 -0.236 3.765 3.960 0.068 0.000 0.686 250 G C 0.484 175.535 174.900 0.251 0.000 1.285 250 G CA -0.160 45.060 45.100 0.201 0.000 0.800 250 G HN 0.181 nan 8.290 nan 0.000 0.611 251 T N -1.994 112.659 114.554 0.165 0.000 3.067 251 T HA 0.119 4.509 4.350 0.068 0.000 0.257 251 T C 1.490 176.199 174.700 0.014 0.000 1.105 251 T CA 1.609 63.753 62.100 0.074 0.000 1.104 251 T CB 0.099 68.999 68.868 0.052 0.000 0.925 251 T HN 0.447 nan 8.240 nan 0.000 0.498 252 D N 2.253 122.685 120.400 0.053 0.000 2.104 252 D HA -0.017 4.664 4.640 0.068 0.000 0.194 252 D C 2.405 178.727 176.300 0.035 0.000 0.994 252 D CA 1.610 55.633 54.000 0.038 0.000 0.830 252 D CB -0.879 39.954 40.800 0.055 0.000 0.959 252 D HN 0.550 nan 8.370 nan 0.000 0.452 253 G N 0.546 109.404 108.800 0.095 0.000 2.422 253 G HA2 -0.190 3.811 3.960 0.068 0.000 0.218 253 G HA3 -0.190 3.811 3.960 0.068 0.000 0.218 253 G C 1.570 176.372 174.900 -0.163 0.000 1.140 253 G CA 0.399 45.576 45.100 0.129 0.000 0.775 253 G HN 0.225 nan 8.290 nan 0.000 0.545 254 L N 1.214 122.113 121.223 -0.541 0.000 2.083 254 L HA 0.026 4.407 4.340 0.068 0.000 0.209 254 L C 2.212 178.937 176.870 -0.242 0.000 1.083 254 L CA 1.615 55.957 54.840 -0.831 0.000 0.752 254 L CB -0.597 41.079 42.059 -0.638 0.000 0.899 254 L HN 0.077 nan 8.230 nan 0.000 0.433 255 N N -0.578 118.044 118.700 -0.130 0.000 2.106 255 N HA -0.127 4.653 4.740 0.068 0.000 0.188 255 N C 1.896 177.399 175.510 -0.011 0.000 1.029 255 N CA 1.698 54.716 53.050 -0.053 0.000 0.848 255 N CB -0.418 38.047 38.487 -0.036 0.000 1.007 255 N HN 0.276 nan 8.380 nan 0.000 0.423 256 V N 1.091 121.014 119.914 0.016 0.000 2.392 256 V HA -0.246 3.915 4.120 0.068 0.000 0.249 256 V C 2.110 178.263 176.094 0.098 0.000 1.059 256 V CA 1.428 63.757 62.300 0.048 0.000 1.051 256 V CB -0.729 31.136 31.823 0.071 0.000 0.658 256 V HN 0.267 nan 8.190 nan 0.000 0.455 257 Y N 0.655 120.951 120.300 -0.007 0.000 2.114 257 Y HA -0.203 4.388 4.550 0.069 0.000 0.284 257 Y C 2.211 178.194 175.900 0.140 0.000 1.143 257 Y CA 1.620 59.777 58.100 0.096 0.000 1.135 257 Y CB -0.430 38.053 38.460 0.037 0.000 0.980 257 Y HN 0.143 nan 8.280 nan 0.000 0.499 258 L N 0.115 121.319 121.223 -0.032 0.000 2.083 258 L HA -0.258 4.122 4.340 0.068 0.000 0.209 258 L C 2.045 178.866 176.870 -0.081 0.000 1.083 258 L CA 1.890 56.658 54.840 -0.121 0.000 0.752 258 L CB -0.700 41.318 42.059 -0.068 0.000 0.899 258 L HN 0.349 nan 8.230 nan 0.000 0.433 259 N N -0.074 118.594 118.700 -0.054 0.000 2.106 259 N HA -0.211 4.570 4.740 0.068 0.000 0.188 259 N C 1.854 177.305 175.510 -0.097 0.000 1.029 259 N CA 0.884 53.899 53.050 -0.058 0.000 0.848 259 N CB -0.030 38.433 38.487 -0.040 0.000 1.007 259 N HN 0.242 nan 8.380 nan 0.000 0.423 260 K N 0.550 120.869 120.400 -0.135 0.000 2.063 260 K HA -0.165 4.196 4.320 0.068 0.000 0.208 260 K C 0.606 176.930 176.600 -0.459 0.000 1.048 260 K CA 1.410 57.517 56.287 -0.300 0.000 0.928 260 K CB -0.047 32.233 32.500 -0.367 0.000 0.713 260 K HN 0.281 nan 8.250 nan 0.000 0.442 261 Y N 0.394 120.604 120.300 -0.150 0.000 2.493 261 Y HA 0.215 4.804 4.550 0.066 0.000 0.275 261 Y C -0.227 175.603 175.900 -0.116 0.000 1.183 261 Y CA -0.373 57.643 58.100 -0.141 0.000 1.258 261 Y CB 0.553 38.875 38.460 -0.230 0.000 1.108 261 Y HN 0.002 nan 8.280 nan 0.000 0.521 262 R N -0.062 120.422 120.500 -0.027 0.000 3.416 262 R HA -0.163 4.217 4.340 0.068 0.000 0.263 262 R C -1.240 175.048 176.300 -0.019 0.000 1.053 262 R CA 0.269 56.354 56.100 -0.025 0.000 0.705 262 R CB -2.599 27.691 30.300 -0.017 0.000 1.124 262 R HN 0.170 nan 8.270 nan 0.000 0.444 263 I N 0.197 120.745 120.570 -0.037 0.000 2.392 263 I HA 0.279 4.490 4.170 0.068 0.000 0.295 263 I C 0.683 176.772 176.117 -0.047 0.000 0.985 263 I CA -0.538 60.734 61.300 -0.048 0.000 1.221 263 I CB 1.612 39.559 38.000 -0.088 0.000 1.366 263 I HN 0.064 nan 8.210 nan 0.000 0.467 264 E N 6.242 126.420 120.200 -0.036 0.000 2.114 264 E HA 0.394 4.785 4.350 0.068 0.000 0.266 264 E C -0.537 176.042 176.600 -0.035 0.000 0.896 264 E CA -0.725 55.656 56.400 -0.033 0.000 0.750 264 E CB 2.217 31.902 29.700 -0.024 0.000 1.121 264 E HN 0.457 nan 8.360 nan 0.000 0.413 265 L N 3.739 124.936 121.223 -0.043 0.000 2.490 265 L HA -0.012 4.369 4.340 0.068 0.000 0.274 265 L C 1.262 178.107 176.870 -0.043 0.000 1.201 265 L CA 0.074 54.882 54.840 -0.053 0.000 0.869 265 L CB 0.196 42.215 42.059 -0.067 0.000 1.123 265 L HN 0.529 nan 8.230 nan 0.000 0.484 266 D N 4.618 124.993 120.400 -0.042 0.000 2.378 266 D HA -0.014 4.667 4.640 0.068 0.000 0.238 266 D C -1.904 174.384 176.300 -0.020 0.000 1.180 266 D CA -1.192 52.798 54.000 -0.016 0.000 0.895 266 D CB 0.942 41.750 40.800 0.014 0.000 1.192 266 D HN 0.308 nan 8.370 nan 0.000 0.438 267 P HA -0.238 nan 4.420 nan 0.000 0.215 267 P C 1.587 178.889 177.300 0.004 0.000 1.153 267 P CA 1.482 64.581 63.100 -0.002 0.000 0.853 267 P CB 0.192 31.895 31.700 0.004 0.000 0.788 268 Q N -0.692 119.124 119.800 0.026 0.000 2.030 268 Q HA -0.168 4.213 4.340 0.068 0.000 0.204 268 Q C 2.307 178.323 176.000 0.027 0.000 0.986 268 Q CA 1.381 57.217 55.803 0.054 0.000 0.843 268 Q CB -0.777 28.030 28.738 0.116 0.000 0.904 268 Q HN 0.057 nan 8.270 nan 0.000 0.420 269 L N 0.914 122.101 121.223 -0.059 0.000 2.046 269 L HA -0.181 4.200 4.340 0.068 0.000 0.208 269 L C 2.049 178.854 176.870 -0.108 0.000 1.077 269 L CA 1.977 56.684 54.840 -0.222 0.000 0.747 269 L CB -0.523 41.236 42.059 -0.499 0.000 0.896 269 L HN 0.305 nan 8.230 nan 0.000 0.432 270 E N -0.804 119.353 120.200 -0.072 0.000 2.110 270 E HA -0.241 4.150 4.350 0.068 0.000 0.193 270 E C 2.050 178.636 176.600 -0.023 0.000 0.988 270 E CA 1.091 57.464 56.400 -0.045 0.000 0.804 270 E CB -0.089 29.589 29.700 -0.037 0.000 0.745 270 E HN 0.657 nan 8.360 nan 0.000 0.458 271 A N 0.863 123.675 122.820 -0.012 0.000 1.873 271 A HA -0.120 4.241 4.320 0.068 0.000 0.215 271 A C 2.170 179.763 177.584 0.014 0.000 1.186 271 A CA 0.833 52.870 52.037 -0.000 0.000 0.616 271 A CB -0.604 18.401 19.000 0.007 0.000 0.823 271 A HN 0.237 nan 8.150 nan 0.000 0.442 272 L N -0.312 120.926 121.223 0.024 0.000 2.042 272 L HA -0.190 4.191 4.340 0.068 0.000 0.210 272 L C 2.525 179.437 176.870 0.069 0.000 1.076 272 L CA 1.225 56.095 54.840 0.049 0.000 0.749 272 L CB -0.659 41.437 42.059 0.063 0.000 0.893 272 L HN 0.251 nan 8.230 nan 0.000 0.432 273 V N -0.368 119.574 119.914 0.047 0.000 2.343 273 V HA -0.133 4.028 4.120 0.068 0.000 0.247 273 V C 1.765 177.934 176.094 0.125 0.000 1.051 273 V CA 1.390 63.745 62.300 0.091 0.000 1.036 273 V CB -1.342 30.503 31.823 0.037 0.000 0.654 273 V HN 0.722 nan 8.190 nan 0.000 0.451 274 G N 0.209 109.020 108.800 0.019 0.000 2.574 274 G HA2 -0.353 3.648 3.960 0.068 0.000 0.286 274 G HA3 -0.353 3.648 3.960 0.068 0.000 0.286 274 G C 0.111 174.911 174.900 -0.167 0.000 1.212 274 G CA 0.686 45.736 45.100 -0.084 0.000 0.979 274 G HN 0.701 nan 8.290 nan 0.000 0.557 275 R N 0.231 120.489 120.500 -0.404 0.000 2.564 275 R HA 0.589 4.970 4.340 0.068 0.000 0.284 275 R C -1.280 174.650 176.300 -0.615 0.000 1.031 275 R CA -0.712 55.188 56.100 -0.334 0.000 0.904 275 R CB 1.104 31.298 30.300 -0.176 0.000 1.199 275 R HN 0.822 nan 8.270 nan 0.000 0.443 276 H N 0.829 119.911 119.070 0.019 0.000 2.930 276 H HA 0.240 4.837 4.556 0.068 0.000 0.371 276 H C -0.650 174.692 175.328 0.023 0.000 1.169 276 H CA -0.705 55.356 56.048 0.022 0.000 1.157 276 H CB 2.229 32.011 29.762 0.034 0.000 1.789 276 H HN 0.736 nan 8.280 nan 0.000 0.547 277 S N 1.511 117.288 115.700 0.129 0.000 2.610 277 S HA 0.334 4.845 4.470 0.068 0.000 0.273 277 S C 0.427 175.066 174.600 0.065 0.000 1.274 277 S CA -1.007 57.236 58.200 0.072 0.000 1.023 277 S CB 1.957 65.179 63.200 0.035 0.000 0.962 277 S HN 0.654 nan 8.310 nan 0.000 0.523 278 R N 0.981 121.504 120.500 0.038 0.000 2.570 278 R HA 0.131 4.512 4.340 0.068 0.000 0.277 278 R C -0.140 176.125 176.300 -0.058 0.000 1.039 278 R CA 0.005 56.102 56.100 -0.004 0.000 1.065 278 R CB 0.342 30.634 30.300 -0.013 0.000 0.964 278 R HN 0.777 nan 8.270 nan 0.000 0.428 279 K N 6.435 126.773 120.400 -0.104 0.000 2.281 279 K HA 0.325 4.685 4.320 0.068 0.000 0.272 279 K C -2.349 174.114 176.600 -0.229 0.000 1.048 279 K CA -2.148 54.047 56.287 -0.152 0.000 0.898 279 K CB 1.288 33.701 32.500 -0.145 0.000 1.128 279 K HN 0.399 nan 8.250 nan 0.000 0.460 280 P HA -0.098 nan 4.420 nan 0.000 0.263 280 P C -0.262 177.010 177.300 -0.046 0.000 1.175 280 P CA 0.100 63.113 63.100 -0.144 0.000 0.761 280 P CB 0.328 31.996 31.700 -0.052 0.000 0.794 281 W N 2.170 123.597 121.300 0.213 0.000 2.342 281 W HA -0.166 4.539 4.660 0.074 0.000 0.297 281 W C 1.936 178.627 176.519 0.286 0.000 1.213 281 W CA 0.256 57.798 57.345 0.327 0.000 1.251 281 W CB -0.773 28.858 29.460 0.284 0.000 1.136 281 W HN 0.358 nan 8.180 nan 0.000 0.526 282 L N 0.212 121.665 121.223 0.384 0.000 2.265 282 L HA -0.189 4.192 4.340 0.068 0.000 0.215 282 L C 2.199 179.135 176.870 0.110 0.000 1.117 282 L CA 0.919 55.914 54.840 0.258 0.000 0.782 282 L CB -0.639 41.523 42.059 0.171 0.000 0.914 282 L HN -0.145 nan 8.230 nan 0.000 0.441 283 K N -0.228 120.146 120.400 -0.043 0.000 2.360 283 K HA -0.107 4.254 4.320 0.068 0.000 0.201 283 K C 1.446 177.814 176.600 -0.387 0.000 1.046 283 K CA 1.236 57.370 56.287 -0.255 0.000 0.945 283 K CB -0.184 32.057 32.500 -0.431 0.000 0.750 283 K HN 0.150 nan 8.250 nan 0.000 0.464 284 F N -0.340 119.529 119.950 -0.135 0.000 2.789 284 F HA 0.199 4.768 4.527 0.069 0.000 0.300 284 F C 0.999 176.758 175.800 -0.069 0.000 1.132 284 F CA -0.107 57.725 58.000 -0.280 0.000 1.404 284 F CB -0.177 38.292 39.000 -0.885 0.000 1.114 284 F HN -0.043 nan 8.300 nan 0.000 0.584 285 M N 1.978 121.711 119.600 0.221 0.000 2.228 285 M HA 0.185 4.706 4.480 0.068 0.000 0.351 285 M C -0.516 175.874 176.300 0.150 0.000 1.233 285 M CA 0.106 55.567 55.300 0.268 0.000 1.129 285 M CB 0.350 33.096 32.600 0.243 0.000 1.604 285 M HN 0.269 nan 8.290 nan 0.000 0.457 286 N N 3.207 121.998 118.700 0.153 0.000 3.243 286 N HA 0.531 5.311 4.740 0.068 0.000 0.280 286 N C -0.194 175.379 175.510 0.105 0.000 1.545 286 N CA -0.297 52.814 53.050 0.102 0.000 0.854 286 N CB 0.515 39.052 38.487 0.083 0.000 1.612 286 N HN 0.506 nan 8.380 nan 0.000 0.577 287 A N -0.475 122.391 122.820 0.077 0.000 1.978 287 A HA -0.170 4.191 4.320 0.068 0.000 0.220 287 A C 1.013 178.650 177.584 0.089 0.000 1.170 287 A CA 2.116 54.195 52.037 0.069 0.000 0.636 287 A CB -1.150 17.874 19.000 0.040 0.000 0.810 287 A HN 0.759 nan 8.150 nan 0.000 0.448 288 D N -0.559 119.901 120.400 0.100 0.000 2.269 288 D HA -0.072 4.608 4.640 0.068 0.000 0.208 288 D C 1.091 177.532 176.300 0.235 0.000 0.963 288 D CA 1.326 55.399 54.000 0.122 0.000 0.864 288 D CB -0.067 40.791 40.800 0.097 0.000 0.936 288 D HN 0.780 nan 8.370 nan 0.000 0.505 289 N N -0.812 118.019 118.700 0.218 0.000 2.160 289 N HA -0.024 4.757 4.740 0.068 0.000 0.226 289 N C 1.030 176.598 175.510 0.097 0.000 1.256 289 N CA -0.105 53.037 53.050 0.154 0.000 0.890 289 N CB -0.270 38.292 38.487 0.126 0.000 1.116 289 N HN 0.013 nan 8.380 nan 0.000 0.517 290 Q N 0.940 120.856 119.800 0.193 0.000 2.135 290 Q HA -0.243 4.138 4.340 0.068 0.000 0.204 290 Q C 1.235 177.303 176.000 0.113 0.000 0.981 290 Q CA 1.972 57.856 55.803 0.134 0.000 0.856 290 Q CB -0.342 28.475 28.738 0.132 0.000 0.902 290 Q HN 0.872 nan 8.270 nan 0.000 0.425 291 H N -1.932 117.143 119.070 0.009 0.000 2.561 291 H HA 0.016 4.614 4.556 0.070 0.000 0.278 291 H C 1.277 176.597 175.328 -0.013 0.000 1.014 291 H CA 0.842 56.891 56.048 0.002 0.000 1.211 291 H CB 0.073 29.839 29.762 0.006 0.000 1.365 291 H HN 0.262 nan 8.280 nan 0.000 0.594 292 L N 0.153 121.123 121.223 -0.422 0.000 2.749 292 L HA 0.243 4.623 4.340 0.068 0.000 0.242 292 L C -0.080 176.619 176.870 -0.285 0.000 1.103 292 L CA -0.272 54.333 54.840 -0.392 0.000 0.906 292 L CB 1.075 42.800 42.059 -0.557 0.000 1.228 292 L HN 0.061 nan 8.230 nan 0.000 0.517 293 V N 1.661 121.444 119.914 -0.218 0.000 2.389 293 V HA 0.278 4.438 4.120 0.068 0.000 0.264 293 V C 0.329 176.378 176.094 -0.074 0.000 1.049 293 V CA -0.189 61.994 62.300 -0.195 0.000 0.932 293 V CB 0.689 32.467 31.823 -0.075 0.000 1.011 293 V HN 0.369 nan 8.190 nan 0.000 0.475 294 S N 4.729 120.385 115.700 -0.074 0.000 2.599 294 S HA 0.635 5.146 4.470 0.068 0.000 0.294 294 S C -2.211 172.390 174.600 0.003 0.000 1.094 294 S CA -1.650 56.548 58.200 -0.004 0.000 0.931 294 S CB 2.364 65.582 63.200 0.029 0.000 1.093 294 S HN 0.325 nan 8.310 nan 0.000 0.488 295 P HA -0.102 nan 4.420 nan 0.000 0.216 295 P C 1.255 178.584 177.300 0.049 0.000 1.150 295 P CA 1.194 64.324 63.100 0.049 0.000 0.843 295 P CB 0.118 31.852 31.700 0.058 0.000 0.787 296 E N -0.723 119.521 120.200 0.073 0.000 2.106 296 E HA -0.094 4.296 4.350 0.068 0.000 0.192 296 E C 2.068 178.638 176.600 -0.051 0.000 0.984 296 E CA 1.258 57.734 56.400 0.128 0.000 0.806 296 E CB -0.748 29.082 29.700 0.216 0.000 0.750 296 E HN 0.159 nan 8.360 nan 0.000 0.458 297 A N 1.609 124.344 122.820 -0.142 0.000 1.902 297 A HA -0.153 4.208 4.320 0.068 0.000 0.217 297 A C 2.179 179.583 177.584 -0.300 0.000 1.181 297 A CA 1.025 52.807 52.037 -0.425 0.000 0.623 297 A CB -0.405 18.419 19.000 -0.293 0.000 0.818 297 A HN 0.115 nan 8.150 nan 0.000 0.443 298 I N 0.246 120.681 120.570 -0.224 0.000 2.315 298 I HA -0.190 4.021 4.170 0.068 0.000 0.248 298 I C 2.115 178.102 176.117 -0.216 0.000 1.117 298 I CA 2.053 63.213 61.300 -0.233 0.000 1.404 298 I CB -1.404 36.581 38.000 -0.025 0.000 1.071 298 I HN 0.426 nan 8.210 nan 0.000 0.419 299 D N 0.564 120.915 120.400 -0.081 0.000 2.117 299 D HA -0.259 4.422 4.640 0.068 0.000 0.198 299 D C 2.178 178.421 176.300 -0.095 0.000 0.982 299 D CA 1.035 55.041 54.000 0.010 0.000 0.828 299 D CB -0.116 40.788 40.800 0.173 0.000 0.967 299 D HN 0.170 nan 8.370 nan 0.000 0.464 300 F N 0.702 120.333 119.950 -0.531 0.000 2.075 300 F HA -0.110 4.446 4.527 0.049 0.000 0.297 300 F C 1.938 177.401 175.800 -0.563 0.000 1.113 300 F CA 1.062 58.554 58.000 -0.846 0.000 1.218 300 F CB -0.861 37.358 39.000 -1.302 0.000 0.984 300 F HN 0.097 nan 8.300 nan 0.000 0.472 301 L N 0.948 121.786 121.223 -0.641 0.000 2.012 301 L HA -0.224 4.157 4.340 0.068 0.000 0.210 301 L C 2.033 178.489 176.870 -0.689 0.000 1.073 301 L CA 2.543 56.952 54.840 -0.717 0.000 0.748 301 L CB -1.385 40.243 42.059 -0.717 0.000 0.891 301 L HN 0.285 nan 8.230 nan 0.000 0.431 302 D N -0.660 119.409 120.400 -0.552 0.000 2.182 302 D HA -0.234 4.446 4.640 0.068 0.000 0.201 302 D C 1.934 178.181 176.300 -0.089 0.000 0.986 302 D CA 1.467 55.359 54.000 -0.179 0.000 0.847 302 D CB 0.002 40.835 40.800 0.056 0.000 0.942 302 D HN 0.386 nan 8.370 nan 0.000 0.467 303 K N -0.826 119.466 120.400 -0.181 0.000 2.459 303 K HA 0.110 4.471 4.320 0.068 0.000 0.193 303 K C 1.604 178.094 176.600 -0.183 0.000 1.030 303 K CA 0.151 56.370 56.287 -0.113 0.000 1.026 303 K CB 0.418 32.889 32.500 -0.048 0.000 0.809 303 K HN 0.261 nan 8.250 nan 0.000 0.504 304 L N -0.029 120.987 121.223 -0.344 0.000 2.269 304 L HA 0.100 4.481 4.340 0.068 0.000 0.200 304 L C 0.752 177.495 176.870 -0.211 0.000 1.069 304 L CA 0.184 54.823 54.840 -0.335 0.000 0.804 304 L CB 0.140 41.851 42.059 -0.579 0.000 0.987 304 L HN 0.055 nan 8.230 nan 0.000 0.468 305 L N 2.582 123.631 121.223 -0.290 0.000 2.384 305 L HA 0.175 4.556 4.340 0.068 0.000 0.258 305 L C -0.329 176.615 176.870 0.124 0.000 1.266 305 L CA -0.038 54.636 54.840 -0.276 0.000 1.162 305 L CB -0.472 41.391 42.059 -0.326 0.000 1.375 305 L HN 0.152 nan 8.230 nan 0.000 0.420 306 R N 0.619 121.276 120.500 0.261 0.000 2.599 306 R HA 0.224 4.605 4.340 0.068 0.000 0.295 306 R C 0.239 176.644 176.300 0.176 0.000 0.963 306 R CA -0.761 55.456 56.100 0.195 0.000 0.883 306 R CB 1.423 31.810 30.300 0.145 0.000 1.171 306 R HN 0.171 nan 8.270 nan 0.000 0.450 307 Y N 0.314 120.617 120.300 0.003 0.000 2.097 307 Y HA -0.200 4.391 4.550 0.069 0.000 0.282 307 Y C 1.182 176.657 175.900 -0.709 0.000 1.152 307 Y CA 1.531 59.357 58.100 -0.456 0.000 1.136 307 Y CB 0.000 38.158 38.460 -0.504 0.000 0.975 307 Y HN 0.450 nan 8.280 nan 0.000 0.498 308 D N 0.542 120.858 120.400 -0.141 0.000 2.349 308 D HA -0.075 4.606 4.640 0.068 0.000 0.266 308 D C 1.264 177.607 176.300 0.072 0.000 1.293 308 D CA 0.132 54.185 54.000 0.088 0.000 0.926 308 D CB 0.132 41.096 40.800 0.273 0.000 1.090 308 D HN 0.484 nan 8.370 nan 0.000 0.502 309 H N 2.811 121.936 119.070 0.090 0.000 2.457 309 H HA -0.136 4.460 4.556 0.067 0.000 0.297 309 H C 0.964 176.366 175.328 0.124 0.000 1.092 309 H CA 0.869 56.966 56.048 0.082 0.000 1.309 309 H CB -0.024 29.765 29.762 0.044 0.000 1.382 309 H HN 0.530 nan 8.280 nan 0.000 0.535 310 Q N 0.510 120.182 119.800 -0.213 0.000 2.369 310 Q HA -0.044 4.337 4.340 0.068 0.000 0.206 310 Q C 1.541 177.563 176.000 0.037 0.000 0.963 310 Q CA 0.699 56.472 55.803 -0.049 0.000 0.894 310 Q CB 0.233 28.948 28.738 -0.038 0.000 0.965 310 Q HN 0.673 nan 8.270 nan 0.000 0.475 311 E N 0.081 120.317 120.200 0.060 0.000 2.385 311 E HA 0.014 4.405 4.350 0.068 0.000 0.194 311 E C -0.066 176.580 176.600 0.076 0.000 1.013 311 E CA -0.128 56.318 56.400 0.076 0.000 0.866 311 E CB 0.422 30.180 29.700 0.097 0.000 0.832 311 E HN 0.198 nan 8.360 nan 0.000 0.500 312 R N 0.944 121.496 120.500 0.086 0.000 2.694 312 R HA 0.186 4.567 4.340 0.068 0.000 0.268 312 R C 0.165 176.501 176.300 0.059 0.000 1.061 312 R CA -0.244 55.900 56.100 0.072 0.000 1.133 312 R CB 0.618 30.980 30.300 0.104 0.000 1.020 312 R HN 0.021 nan 8.270 nan 0.000 0.475 313 L N 1.589 122.833 121.223 0.035 0.000 2.483 313 L HA 0.047 4.427 4.340 0.068 0.000 0.276 313 L C 1.071 177.984 176.870 0.072 0.000 1.213 313 L CA 0.083 54.959 54.840 0.060 0.000 0.843 313 L CB 0.383 42.485 42.059 0.072 0.000 1.107 313 L HN 0.777 nan 8.230 nan 0.000 0.487 314 T N -0.871 113.729 114.554 0.077 0.000 2.874 314 T HA 0.388 4.779 4.350 0.068 0.000 0.281 314 T C 1.083 175.847 174.700 0.107 0.000 0.994 314 T CA -0.267 61.884 62.100 0.086 0.000 1.015 314 T CB 1.597 70.486 68.868 0.035 0.000 1.028 314 T HN 0.634 nan 8.240 nan 0.000 0.523 315 A N 0.684 123.588 122.820 0.140 0.000 1.940 315 A HA -0.003 4.358 4.320 0.068 0.000 0.219 315 A C 2.129 179.731 177.584 0.031 0.000 1.176 315 A CA 1.501 53.585 52.037 0.078 0.000 0.631 315 A CB -1.020 18.003 19.000 0.038 0.000 0.814 315 A HN 0.813 nan 8.150 nan 0.000 0.446 316 L N -0.068 121.186 121.223 0.052 0.000 2.056 316 L HA -0.138 4.243 4.340 0.068 0.000 0.207 316 L C 2.257 179.155 176.870 0.046 0.000 1.078 316 L CA 2.334 57.191 54.840 0.029 0.000 0.749 316 L CB -0.527 41.554 42.059 0.037 0.000 0.901 316 L HN 0.512 nan 8.230 nan 0.000 0.433 317 E N -0.548 119.693 120.200 0.069 0.000 2.051 317 E HA -0.221 4.170 4.350 0.068 0.000 0.192 317 E C 2.197 178.905 176.600 0.180 0.000 0.991 317 E CA 1.074 57.536 56.400 0.104 0.000 0.799 317 E CB -0.346 29.414 29.700 0.099 0.000 0.748 317 E HN 0.638 nan 8.360 nan 0.000 0.449 318 A N 1.333 124.280 122.820 0.210 0.000 1.917 318 A HA -0.240 4.121 4.320 0.068 0.000 0.219 318 A C 2.165 179.919 177.584 0.282 0.000 1.182 318 A CA 1.728 53.992 52.037 0.378 0.000 0.633 318 A CB -0.592 18.636 19.000 0.381 0.000 0.819 318 A HN 0.176 nan 8.150 nan 0.000 0.448 319 M N -0.100 119.535 119.600 0.057 0.000 2.358 319 M HA -0.103 4.418 4.480 0.068 0.000 0.264 319 M C 1.861 178.299 176.300 0.231 0.000 1.064 319 M CA 1.684 56.965 55.300 -0.032 0.000 1.093 319 M CB -0.442 32.032 32.600 -0.210 0.000 1.401 319 M HN 0.684 nan 8.290 nan 0.000 0.440 320 T N -3.851 110.829 114.554 0.211 0.000 3.086 320 T HA 0.025 4.416 4.350 0.068 0.000 0.250 320 T C 0.616 175.436 174.700 0.200 0.000 1.074 320 T CA -0.288 61.920 62.100 0.181 0.000 0.988 320 T CB -0.373 68.560 68.868 0.108 0.000 0.988 320 T HN 0.299 nan 8.240 nan 0.000 0.530 321 H N 2.669 121.867 119.070 0.214 0.000 2.897 321 H HA 0.120 4.708 4.556 0.053 0.000 0.347 321 H C -1.841 173.528 175.328 0.068 0.000 1.068 321 H CA -1.340 54.792 56.048 0.140 0.000 1.426 321 H CB 1.515 31.351 29.762 0.123 0.000 1.410 321 H HN -0.019 nan 8.280 nan 0.000 0.597 322 P HA -0.183 nan 4.420 nan 0.000 0.220 322 P C 1.098 178.418 177.300 0.033 0.000 1.144 322 P CA 1.044 64.105 63.100 -0.064 0.000 0.800 322 P CB -0.233 31.375 31.700 -0.152 0.000 0.772 323 Y N -0.324 119.999 120.300 0.040 0.000 2.256 323 Y HA -0.174 4.409 4.550 0.055 0.000 0.288 323 Y C 1.233 176.794 175.900 -0.565 0.000 1.155 323 Y CA 1.510 59.387 58.100 -0.372 0.000 1.203 323 Y CB -0.826 37.130 38.460 -0.839 0.000 0.980 323 Y HN -0.112 nan 8.280 nan 0.000 0.530 324 F N 0.609 120.427 119.950 -0.220 0.000 2.645 324 F HA 0.133 4.686 4.527 0.043 0.000 0.300 324 F C 1.915 177.536 175.800 -0.298 0.000 1.115 324 F CA 0.080 57.854 58.000 -0.376 0.000 1.355 324 F CB -0.540 38.266 39.000 -0.322 0.000 1.026 324 F HN 0.137 nan 8.300 nan 0.000 0.536 325 Q N 0.625 120.382 119.800 -0.072 0.000 2.135 325 Q HA -0.270 4.111 4.340 0.068 0.000 0.204 325 Q C 1.899 177.858 176.000 -0.068 0.000 0.981 325 Q CA 1.984 57.753 55.803 -0.057 0.000 0.856 325 Q CB -0.639 28.072 28.738 -0.045 0.000 0.902 325 Q HN 0.570 nan 8.270 nan 0.000 0.425 326 Q N 0.105 119.871 119.800 -0.056 0.000 2.172 326 Q HA -0.060 4.320 4.340 0.068 0.000 0.200 326 Q C 1.933 177.949 176.000 0.026 0.000 0.964 326 Q CA 1.317 57.119 55.803 -0.002 0.000 0.855 326 Q CB 0.178 28.953 28.738 0.061 0.000 0.918 326 Q HN 0.393 nan 8.270 nan 0.000 0.444 327 V N 0.988 120.880 119.914 -0.036 0.000 2.343 327 V HA -0.258 3.902 4.120 0.068 0.000 0.247 327 V C 2.311 178.249 176.094 -0.260 0.000 1.051 327 V CA 1.976 64.193 62.300 -0.139 0.000 1.036 327 V CB -0.537 31.040 31.823 -0.411 0.000 0.654 327 V HN 0.339 nan 8.190 nan 0.000 0.451 328 R N 0.152 120.457 120.500 -0.325 0.000 2.066 328 R HA -0.048 4.333 4.340 0.068 0.000 0.232 328 R C 2.517 178.759 176.300 -0.097 0.000 1.131 328 R CA 1.359 57.319 56.100 -0.234 0.000 0.955 328 R CB -0.674 29.530 30.300 -0.160 0.000 0.851 328 R HN 0.514 nan 8.270 nan 0.000 0.432 329 A N 1.709 124.486 122.820 -0.072 0.000 1.873 329 A HA -0.205 4.156 4.320 0.068 0.000 0.218 329 A C 2.436 179.999 177.584 -0.036 0.000 1.193 329 A CA 2.020 54.031 52.037 -0.044 0.000 0.629 329 A CB -0.851 18.124 19.000 -0.042 0.000 0.826 329 A HN 0.413 nan 8.150 nan 0.000 0.447 330 A N -0.745 122.056 122.820 -0.031 0.000 1.940 330 A HA -0.210 4.150 4.320 0.068 0.000 0.219 330 A C 2.022 179.602 177.584 -0.007 0.000 1.176 330 A CA 1.993 54.020 52.037 -0.018 0.000 0.631 330 A CB -0.534 18.471 19.000 0.010 0.000 0.814 330 A HN 0.707 nan 8.150 nan 0.000 0.446 331 E N 0.208 120.402 120.200 -0.010 0.000 2.072 331 E HA -0.146 4.244 4.350 0.068 0.000 0.191 331 E C 0.475 177.078 176.600 0.005 0.000 0.985 331 E CA 0.869 57.274 56.400 0.008 0.000 0.801 331 E CB -0.113 29.590 29.700 0.005 0.000 0.750 331 E HN 0.518 nan 8.360 nan 0.000 0.452 332 N N 0.815 119.512 118.700 -0.005 0.000 2.585 332 N HA 0.010 4.790 4.740 0.068 0.000 0.213 332 N C -0.941 174.566 175.510 -0.005 0.000 1.385 332 N CA 0.300 53.348 53.050 -0.002 0.000 0.871 332 N CB 0.441 38.924 38.487 -0.006 0.000 1.154 332 N HN -0.039 nan 8.380 nan 0.000 0.474 333 S N 0.000 115.697 115.700 -0.004 0.000 2.498 333 S HA 0.000 4.511 4.470 0.068 0.000 0.327 333 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 333 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517