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 2gsa_1_B DATA FIRST_RESID 7 DATA SEQUENCE FKTIKSDEIF AAAQKLMPGG VSSPVRAFKS VGGQPIVFDR VKDAYAWDVD DATA SEQUENCE GNRYIDYVGT WGPAICGHAH PEVIEALKVA MEKGTSFGAP CALENVLAEM DATA SEQUENCE VNDAVPSIEM VRFVNSGTEA CMAVLRLMRA YTGRDKIIKF EGCYHGHADM DATA SEQUENCE FLVKAGSGVA TLGLPSSPGV PKKTTANTLT TPYNDLEAVK ALFAENPGEI DATA SEQUENCE AGVILEPIVG NSGFIVPDAG FLEGLREITL EHDALLVFDE VMTGFRIAYG DATA SEQUENCE GVQEKFGVTP DLTTLGKIIG GGLPVGAYGG KREIMQLVAP AGPMYQAGTL DATA SEQUENCE SGNPLAMTAG IKTLELLRQP GTYEYLDQIT KRLSDGLLAI AQETGHAACG DATA SEQUENCE GQVSGMFGFF FTEGPVHNYE DAKKSDLQKF SRFHRGMLEQ GIYLAPSQFE DATA SEQUENCE AGFTSLAHTE EDIDATLAAA RTVMSAL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.825 175.800 0.041 0.000 0.967 7 F CA 0.000 58.016 58.000 0.026 0.000 1.383 7 F CB 0.000 39.023 39.000 0.039 0.000 1.145 8 K N 1.361 121.652 120.400 -0.182 0.000 2.182 8 K HA 0.793 5.883 4.320 1.282 0.000 0.262 8 K C -0.166 176.244 176.600 -0.315 0.000 0.957 8 K CA -0.211 55.968 56.287 -0.180 0.000 0.842 8 K CB 1.788 34.245 32.500 -0.072 0.000 1.099 8 K HN 0.366 nan 8.250 nan 0.000 0.438 9 T N 0.219 114.625 114.554 -0.246 0.000 3.339 9 T HA 0.201 5.321 4.350 1.282 0.000 0.292 9 T C 1.118 175.769 174.700 -0.082 0.000 1.012 9 T CA -0.512 61.464 62.100 -0.207 0.000 0.937 9 T CB -0.323 68.407 68.868 -0.230 0.000 1.164 9 T HN 0.483 nan 8.240 nan 0.000 0.509 10 I N 1.900 122.436 120.570 -0.057 0.000 2.087 10 I HA -0.192 4.748 4.170 1.282 0.000 0.240 10 I C 2.428 178.544 176.117 -0.003 0.000 1.054 10 I CA 1.535 62.824 61.300 -0.019 0.000 1.311 10 I CB -0.869 37.123 38.000 -0.013 0.000 1.024 10 I HN 0.287 nan 8.210 nan 0.000 0.402 11 K N 0.697 121.095 120.400 -0.003 0.000 2.026 11 K HA -0.062 5.028 4.320 1.282 0.000 0.208 11 K C 2.292 178.910 176.600 0.029 0.000 1.048 11 K CA 1.243 57.539 56.287 0.015 0.000 0.929 11 K CB -0.754 31.756 32.500 0.017 0.000 0.713 11 K HN 0.238 nan 8.250 nan 0.000 0.439 12 S N 1.803 117.514 115.700 0.018 0.000 2.370 12 S HA -0.156 5.083 4.470 1.282 0.000 0.226 12 S C 1.459 176.096 174.600 0.061 0.000 1.033 12 S CA 1.595 59.811 58.200 0.026 0.000 1.011 12 S CB -0.257 62.934 63.200 -0.015 0.000 0.852 12 S HN 0.278 nan 8.310 nan 0.000 0.457 13 D N 1.319 121.748 120.400 0.049 0.000 2.084 13 D HA -0.141 5.269 4.640 1.282 0.000 0.194 13 D C 2.210 178.568 176.300 0.097 0.000 0.990 13 D CA 1.487 55.540 54.000 0.088 0.000 0.826 13 D CB -0.494 40.337 40.800 0.052 0.000 0.971 13 D HN 0.741 nan 8.370 nan 0.000 0.453 14 E N 0.653 120.888 120.200 0.058 0.000 2.106 14 E HA -0.115 5.004 4.350 1.282 0.000 0.192 14 E C 2.365 178.994 176.600 0.047 0.000 0.984 14 E CA 0.615 57.039 56.400 0.041 0.000 0.806 14 E CB -0.457 29.258 29.700 0.025 0.000 0.750 14 E HN 0.261 nan 8.360 nan 0.000 0.458 15 I N 0.413 121.024 120.570 0.068 0.000 2.179 15 I HA -0.229 4.711 4.170 1.282 0.000 0.242 15 I C 2.426 178.610 176.117 0.111 0.000 1.088 15 I CA 1.249 62.594 61.300 0.076 0.000 1.357 15 I CB -0.294 37.753 38.000 0.079 0.000 1.051 15 I HN 0.096 nan 8.210 nan 0.000 0.409 16 F N 1.779 121.719 119.950 -0.016 0.000 2.234 16 F HA -0.128 5.173 4.527 1.291 0.000 0.299 16 F C 2.394 178.186 175.800 -0.013 0.000 1.087 16 F CA 0.986 58.973 58.000 -0.022 0.000 1.340 16 F CB -0.459 38.517 39.000 -0.041 0.000 1.031 16 F HN -0.010 nan 8.300 nan 0.000 0.500 17 A N 0.544 123.312 122.820 -0.086 0.000 1.858 17 A HA -0.082 5.008 4.320 1.282 0.000 0.216 17 A C 2.481 179.961 177.584 -0.173 0.000 1.190 17 A CA 2.004 53.940 52.037 -0.169 0.000 0.617 17 A CB -1.604 17.368 19.000 -0.047 0.000 0.827 17 A HN 0.454 nan 8.150 nan 0.000 0.443 18 A N -0.228 122.539 122.820 -0.089 0.000 1.933 18 A HA 0.138 5.227 4.320 1.282 0.000 0.218 18 A C 2.479 180.007 177.584 -0.094 0.000 1.175 18 A CA 2.122 54.118 52.037 -0.069 0.000 0.628 18 A CB -1.000 17.984 19.000 -0.026 0.000 0.814 18 A HN 1.135 nan 8.150 nan 0.000 0.444 19 A N -0.580 122.171 122.820 -0.115 0.000 1.978 19 A HA -0.235 4.854 4.320 1.282 0.000 0.220 19 A C 2.036 179.521 177.584 -0.165 0.000 1.170 19 A CA 1.669 53.644 52.037 -0.103 0.000 0.636 19 A CB -0.575 18.408 19.000 -0.029 0.000 0.810 19 A HN 0.672 nan 8.150 nan 0.000 0.448 20 Q N -0.460 119.161 119.800 -0.299 0.000 2.291 20 Q HA -0.143 4.966 4.340 1.282 0.000 0.206 20 Q C 1.643 177.562 176.000 -0.135 0.000 0.976 20 Q CA 1.484 57.132 55.803 -0.258 0.000 0.875 20 Q CB -0.131 28.400 28.738 -0.344 0.000 0.927 20 Q HN 0.686 nan 8.270 nan 0.000 0.450 21 K N -0.583 119.753 120.400 -0.107 0.000 2.314 21 K HA 0.002 5.092 4.320 1.282 0.000 0.198 21 K C 1.246 177.819 176.600 -0.045 0.000 1.045 21 K CA 0.344 56.592 56.287 -0.065 0.000 0.988 21 K CB 0.423 32.890 32.500 -0.054 0.000 0.783 21 K HN 0.054 nan 8.250 nan 0.000 0.484 22 L N -0.162 121.034 121.223 -0.044 0.000 2.388 22 L HA 0.281 5.391 4.340 1.282 0.000 0.209 22 L C 0.642 177.502 176.870 -0.018 0.000 1.061 22 L CA 1.065 55.890 54.840 -0.024 0.000 0.834 22 L CB -0.263 41.786 42.059 -0.016 0.000 1.029 22 L HN 0.112 nan 8.230 nan 0.000 0.473 23 M N -0.534 119.052 119.600 -0.023 0.000 2.591 23 M HA 0.400 5.650 4.480 1.282 0.000 0.306 23 M C -2.356 173.935 176.300 -0.015 0.000 1.190 23 M CA -1.688 53.606 55.300 -0.010 0.000 0.889 23 M CB 1.991 34.594 32.600 0.006 0.000 1.728 23 M HN -0.304 nan 8.290 nan 0.000 0.458 24 P HA 0.077 nan 4.420 nan 0.000 0.259 24 P C 0.759 178.065 177.300 0.010 0.000 1.211 24 P CA 1.197 64.296 63.100 -0.000 0.000 0.810 24 P CB 0.024 31.727 31.700 0.004 0.000 0.815 25 G N 3.416 112.217 108.800 0.001 0.000 2.199 25 G HA2 -0.193 4.537 3.960 1.282 0.000 0.254 25 G HA3 -0.193 4.537 3.960 1.282 0.000 0.254 25 G C 0.883 175.804 174.900 0.036 0.000 0.982 25 G CA 0.238 45.358 45.100 0.034 0.000 0.632 25 G HN 0.972 nan 8.290 nan 0.000 0.529 26 G N -2.029 106.764 108.800 -0.012 0.000 2.136 26 G HA2 0.172 4.901 3.960 1.282 0.000 0.242 26 G HA3 0.172 4.901 3.960 1.282 0.000 0.242 26 G C 0.892 175.891 174.900 0.165 0.000 0.989 26 G CA 1.601 46.685 45.100 -0.026 0.000 0.682 26 G HN 2.420 nan 8.290 nan 0.000 0.522 27 V N -4.653 115.340 119.914 0.132 0.000 3.167 27 V HA 0.932 5.822 4.120 1.282 0.000 0.310 27 V C 0.748 176.871 176.094 0.049 0.000 1.207 27 V CA 0.337 62.707 62.300 0.117 0.000 1.059 27 V CB 1.478 33.379 31.823 0.130 0.000 1.079 27 V HN 0.261 nan 8.190 nan 0.000 0.446 28 S N 0.059 115.775 115.700 0.027 0.000 2.511 28 S HA 0.353 5.593 4.470 1.282 0.000 0.214 28 S C 0.616 175.191 174.600 -0.042 0.000 0.997 28 S CA 0.705 58.904 58.200 -0.002 0.000 0.908 28 S CB 0.182 63.386 63.200 0.007 0.000 0.803 28 S HN 0.948 nan 8.310 nan 0.000 0.504 29 S N 0.430 116.098 115.700 -0.053 0.000 2.572 29 S HA 0.438 5.678 4.470 1.282 0.000 0.274 29 S C -2.384 172.159 174.600 -0.096 0.000 1.150 29 S CA -1.444 56.685 58.200 -0.119 0.000 0.944 29 S CB 1.438 64.532 63.200 -0.176 0.000 1.071 29 S HN -0.166 nan 8.310 nan 0.000 0.479 30 P HA -0.150 nan 4.420 nan 0.000 0.217 30 P C 1.467 178.734 177.300 -0.056 0.000 1.162 30 P CA 0.907 63.965 63.100 -0.070 0.000 0.901 30 P CB 0.094 31.737 31.700 -0.095 0.000 0.793 31 V N -0.189 119.643 119.914 -0.137 0.000 2.867 31 V HA -0.218 4.671 4.120 1.282 0.000 0.260 31 V C 1.955 178.075 176.094 0.044 0.000 1.099 31 V CA 1.633 63.869 62.300 -0.107 0.000 1.122 31 V CB -0.891 30.763 31.823 -0.282 0.000 0.708 31 V HN 0.085 nan 8.190 nan 0.000 0.490 32 R N 0.024 120.558 120.500 0.056 0.000 2.307 32 R HA 0.131 5.240 4.340 1.282 0.000 0.199 32 R C 1.977 178.369 176.300 0.153 0.000 1.000 32 R CA 0.856 57.058 56.100 0.170 0.000 1.023 32 R CB -0.283 30.069 30.300 0.085 0.000 0.908 32 R HN 0.539 nan 8.270 nan 0.000 0.473 33 A N 0.323 123.227 122.820 0.141 0.000 2.238 33 A HA 0.035 5.125 4.320 1.282 0.000 0.208 33 A C 0.136 177.841 177.584 0.201 0.000 1.177 33 A CA -0.031 52.069 52.037 0.104 0.000 0.804 33 A CB -0.219 18.893 19.000 0.187 0.000 0.823 33 A HN 0.345 nan 8.150 nan 0.000 0.482 34 F N -1.614 118.305 119.950 -0.051 0.000 3.034 34 F HA -0.249 5.092 4.527 1.357 0.000 0.286 34 F C 1.431 177.223 175.800 -0.012 0.000 0.804 34 F CA 0.749 58.718 58.000 -0.050 0.000 1.161 34 F CB -1.752 37.206 39.000 -0.069 0.000 1.317 34 F HN 0.221 nan 8.300 nan 0.000 0.453 35 K N -0.197 120.300 120.400 0.161 0.000 2.209 35 K HA -0.058 5.031 4.320 1.282 0.000 0.204 35 K C 1.706 178.355 176.600 0.081 0.000 1.048 35 K CA 1.507 57.865 56.287 0.117 0.000 0.940 35 K CB -0.349 32.209 32.500 0.097 0.000 0.729 35 K HN 0.505 nan 8.250 nan 0.000 0.451 36 S N -0.494 115.233 115.700 0.045 0.000 2.597 36 S HA 0.137 5.377 4.470 1.282 0.000 0.224 36 S C 0.923 175.540 174.600 0.029 0.000 0.955 36 S CA -0.420 57.804 58.200 0.040 0.000 0.933 36 S CB 0.567 63.785 63.200 0.031 0.000 0.788 36 S HN -0.074 nan 8.310 nan 0.000 0.488 37 V N 0.791 120.705 119.914 -0.000 0.000 3.070 37 V HA 0.542 5.432 4.120 1.282 0.000 0.355 37 V C 1.189 177.323 176.094 0.067 0.000 1.400 37 V CA 0.279 62.555 62.300 -0.040 0.000 1.170 37 V CB 0.041 31.620 31.823 -0.407 0.000 1.169 37 V HN 0.617 nan 8.190 nan 0.000 0.554 38 G N 0.295 109.164 108.800 0.114 0.000 2.376 38 G HA2 0.036 4.765 3.960 1.282 0.000 0.208 38 G HA3 0.036 4.765 3.960 1.282 0.000 0.208 38 G C 1.152 176.151 174.900 0.166 0.000 1.032 38 G CA 0.287 45.475 45.100 0.147 0.000 0.641 38 G HN 1.747 nan 8.290 nan 0.000 0.503 39 G N -1.069 107.859 108.800 0.214 0.000 2.144 39 G HA2 -0.050 4.679 3.960 1.282 0.000 0.218 39 G HA3 -0.050 4.679 3.960 1.282 0.000 0.218 39 G C -0.052 174.928 174.900 0.133 0.000 0.988 39 G CA 0.935 46.151 45.100 0.193 0.000 0.659 39 G HN 1.225 nan 8.290 nan 0.000 0.522 40 Q N 0.487 120.343 119.800 0.094 0.000 2.464 40 Q HA 0.398 5.507 4.340 1.282 0.000 0.256 40 Q C -2.647 173.061 176.000 -0.486 0.000 1.020 40 Q CA -1.384 54.354 55.803 -0.108 0.000 0.716 40 Q CB 2.492 31.252 28.738 0.035 0.000 1.230 40 Q HN 0.315 nan 8.270 nan 0.000 0.494 41 P HA 0.335 nan 4.420 nan 0.000 0.276 41 P C -0.116 176.734 177.300 -0.750 0.000 1.252 41 P CA -0.496 61.665 63.100 -1.565 0.000 0.802 41 P CB 0.730 31.655 31.700 -1.291 0.000 1.035 42 I N -1.864 118.411 120.570 -0.491 0.000 2.460 42 I HA 0.537 5.476 4.170 1.282 0.000 0.298 42 I C -0.873 175.205 176.117 -0.065 0.000 0.989 42 I CA -1.214 60.014 61.300 -0.120 0.000 1.173 42 I CB 1.823 39.885 38.000 0.104 0.000 1.338 42 I HN -0.101 nan 8.210 nan 0.000 0.456 43 V N 6.169 126.099 119.914 0.027 0.000 2.432 43 V HA 0.283 5.173 4.120 1.282 0.000 0.275 43 V C 0.013 176.275 176.094 0.280 0.000 1.043 43 V CA -0.206 62.142 62.300 0.081 0.000 0.925 43 V CB 0.627 32.492 31.823 0.070 0.000 0.985 43 V HN 0.460 nan 8.190 nan 0.000 0.466 44 F N 3.010 122.942 119.950 -0.031 0.000 2.389 44 F HA 0.273 5.570 4.527 1.282 0.000 0.337 44 F C 1.034 176.846 175.800 0.020 0.000 1.112 44 F CA -0.890 57.098 58.000 -0.020 0.000 1.192 44 F CB 1.078 40.036 39.000 -0.070 0.000 1.185 44 F HN 0.653 nan 8.300 nan 0.000 0.552 45 D N 0.348 120.846 120.400 0.162 0.000 2.514 45 D HA 0.124 5.533 4.640 1.282 0.000 0.249 45 D C -0.099 176.238 176.300 0.063 0.000 1.036 45 D CA 0.374 54.434 54.000 0.099 0.000 0.911 45 D CB 0.662 41.504 40.800 0.071 0.000 1.145 45 D HN 0.557 nan 8.370 nan 0.000 0.495 46 R N -0.566 119.965 120.500 0.051 0.000 2.692 46 R HA 0.564 5.674 4.340 1.282 0.000 0.269 46 R C -1.615 174.705 176.300 0.035 0.000 1.030 46 R CA -0.991 55.126 56.100 0.028 0.000 0.882 46 R CB 1.323 31.605 30.300 -0.030 0.000 1.250 46 R HN -0.064 nan 8.270 nan 0.000 0.465 47 V N -1.416 118.492 119.914 -0.009 0.000 2.841 47 V HA 0.872 5.762 4.120 1.282 0.000 0.310 47 V C -0.974 175.162 176.094 0.070 0.000 1.090 47 V CA -0.869 61.359 62.300 -0.121 0.000 0.930 47 V CB 1.911 33.349 31.823 -0.643 0.000 1.014 47 V HN 0.965 nan 8.190 nan 0.000 0.425 48 K N 2.438 122.975 120.400 0.227 0.000 2.561 48 K HA 0.538 5.627 4.320 1.282 0.000 0.254 48 K C -0.367 176.369 176.600 0.227 0.000 0.942 48 K CA 0.174 56.614 56.287 0.254 0.000 0.818 48 K CB 1.637 34.301 32.500 0.274 0.000 1.306 48 K HN 0.949 nan 8.250 nan 0.000 0.435 49 D N 1.604 122.059 120.400 0.090 0.000 3.996 49 D HA -0.300 5.110 4.640 1.282 0.000 0.140 49 D C 0.299 176.424 176.300 -0.292 0.000 0.829 49 D CA 2.416 56.355 54.000 -0.102 0.000 1.111 49 D CB -1.135 39.609 40.800 -0.092 0.000 0.516 49 D HN 0.606 nan 8.370 nan 0.000 0.517 50 A N -0.037 122.344 122.820 -0.732 0.000 2.500 50 A HA 0.403 5.493 4.320 1.282 0.000 0.267 50 A C -0.415 176.613 177.584 -0.927 0.000 1.290 50 A CA 0.096 51.491 52.037 -1.070 0.000 0.928 50 A CB -0.038 18.001 19.000 -1.601 0.000 1.066 50 A HN 0.326 nan 8.150 nan 0.000 0.516 51 Y N -1.557 118.685 120.300 -0.097 0.000 2.630 51 Y HA 0.757 6.075 4.550 1.280 0.000 0.337 51 Y C 0.318 176.052 175.900 -0.277 0.000 1.051 51 Y CA -1.372 56.576 58.100 -0.253 0.000 1.121 51 Y CB 1.484 39.634 38.460 -0.515 0.000 1.299 51 Y HN 0.141 nan 8.280 nan 0.000 0.498 52 A N 0.571 123.193 122.820 -0.330 0.000 2.515 52 A HA 0.716 5.806 4.320 1.282 0.000 0.298 52 A C -2.000 175.261 177.584 -0.537 0.000 1.059 52 A CA -0.679 51.055 52.037 -0.504 0.000 0.698 52 A CB 1.342 19.789 19.000 -0.921 0.000 1.289 52 A HN 0.695 nan 8.150 nan 0.000 0.404 53 W N 1.114 122.192 121.300 -0.370 0.000 2.736 53 W HA 0.341 5.773 4.660 1.288 0.000 0.335 53 W C -0.917 175.493 176.519 -0.180 0.000 1.059 53 W CA -0.387 56.843 57.345 -0.190 0.000 1.226 53 W CB 2.122 31.500 29.460 -0.136 0.000 1.416 53 W HN 0.748 nan 8.180 nan 0.000 0.505 54 D N 0.324 120.842 120.400 0.196 0.000 2.377 54 D HA 0.105 5.515 4.640 1.282 0.000 0.245 54 D C 0.948 177.339 176.300 0.152 0.000 1.196 54 D CA -0.076 54.045 54.000 0.202 0.000 0.962 54 D CB 2.008 42.941 40.800 0.222 0.000 1.127 54 D HN -0.018 nan 8.370 nan 0.000 0.471 55 V N 1.105 121.093 119.914 0.123 0.000 3.510 55 V HA -0.061 4.829 4.120 1.282 0.000 0.270 55 V C 1.006 177.133 176.094 0.055 0.000 1.201 55 V CA 1.139 63.487 62.300 0.081 0.000 1.166 55 V CB -0.272 31.594 31.823 0.072 0.000 0.825 55 V HN 0.452 nan 8.190 nan 0.000 0.484 56 D N -0.091 120.343 120.400 0.057 0.000 2.398 56 D HA 0.223 5.632 4.640 1.282 0.000 0.210 56 D C 1.750 178.072 176.300 0.036 0.000 1.094 56 D CA 0.965 54.978 54.000 0.023 0.000 0.839 56 D CB 1.213 42.000 40.800 -0.022 0.000 0.963 56 D HN 0.469 nan 8.370 nan 0.000 0.506 57 G N 1.660 110.510 108.800 0.083 0.000 2.175 57 G HA2 -0.259 4.470 3.960 1.282 0.000 0.244 57 G HA3 -0.259 4.470 3.960 1.282 0.000 0.244 57 G C 0.096 175.076 174.900 0.134 0.000 0.982 57 G CA -0.302 44.870 45.100 0.119 0.000 0.641 57 G HN 0.315 nan 8.290 nan 0.000 0.527 58 N N 0.187 118.916 118.700 0.047 0.000 2.530 58 N HA 0.496 6.006 4.740 1.282 0.000 0.273 58 N C 0.219 175.506 175.510 -0.371 0.000 1.173 58 N CA -0.227 52.743 53.050 -0.134 0.000 0.967 58 N CB 0.745 39.155 38.487 -0.129 0.000 1.109 58 N HN 0.480 nan 8.380 nan 0.000 0.453 59 R N 1.940 122.049 120.500 -0.652 0.000 2.532 59 R HA 0.398 5.507 4.340 1.282 0.000 0.295 59 R C -1.454 174.280 176.300 -0.944 0.000 0.968 59 R CA -0.456 55.033 56.100 -1.017 0.000 0.916 59 R CB 0.642 30.305 30.300 -1.061 0.000 1.124 59 R HN 0.546 nan 8.270 nan 0.000 0.463 60 Y N 2.650 122.687 120.300 -0.438 0.000 2.576 60 Y HA 0.446 5.769 4.550 1.288 0.000 0.346 60 Y C -0.041 175.835 175.900 -0.039 0.000 1.018 60 Y CA -1.015 56.999 58.100 -0.144 0.000 1.050 60 Y CB 1.803 40.264 38.460 0.002 0.000 1.280 60 Y HN 0.353 nan 8.280 nan 0.000 0.474 61 I N 2.267 123.003 120.570 0.277 0.000 2.304 61 I HA 0.151 5.090 4.170 1.282 0.000 0.291 61 I C -0.502 175.761 176.117 0.244 0.000 1.018 61 I CA -0.375 61.083 61.300 0.262 0.000 1.260 61 I CB 0.649 38.841 38.000 0.320 0.000 1.390 61 I HN 0.527 nan 8.210 nan 0.000 0.475 62 D N 5.434 125.884 120.400 0.083 0.000 2.264 62 D HA 0.137 5.547 4.640 1.282 0.000 0.250 62 D C -0.342 175.952 176.300 -0.010 0.000 1.113 62 D CA 0.220 54.325 54.000 0.175 0.000 0.871 62 D CB 0.933 41.861 40.800 0.213 0.000 1.167 62 D HN 0.358 nan 8.370 nan 0.000 0.447 63 Y N 1.794 122.267 120.300 0.288 0.000 2.626 63 Y HA 0.129 5.449 4.550 1.284 0.000 0.248 63 Y C 1.576 177.552 175.900 0.127 0.000 1.147 63 Y CA -0.175 58.047 58.100 0.202 0.000 1.219 63 Y CB 0.855 39.426 38.460 0.186 0.000 1.279 63 Y HN 0.255 nan 8.280 nan 0.000 0.541 64 V N -0.959 119.069 119.914 0.192 0.000 2.492 64 V HA 0.140 5.029 4.120 1.282 0.000 0.241 64 V C 1.659 177.752 176.094 -0.002 0.000 1.041 64 V CA 1.269 63.531 62.300 -0.063 0.000 1.057 64 V CB -0.668 31.015 31.823 -0.232 0.000 0.711 64 V HN 0.475 nan 8.190 nan 0.000 0.468 65 G N 0.890 109.727 108.800 0.062 0.000 2.338 65 G HA2 -0.347 4.382 3.960 1.282 0.000 0.296 65 G HA3 -0.347 4.382 3.960 1.282 0.000 0.296 65 G C 0.556 175.443 174.900 -0.022 0.000 1.040 65 G CA 1.201 46.291 45.100 -0.016 0.000 1.004 65 G HN 0.831 nan 8.290 nan 0.000 0.509 66 T N -1.861 112.726 114.554 0.055 0.000 3.830 66 T HA -0.314 4.805 4.350 1.282 0.000 0.351 66 T C 1.103 175.893 174.700 0.149 0.000 0.758 66 T CA 2.385 64.539 62.100 0.090 0.000 1.857 66 T CB -1.657 67.345 68.868 0.223 0.000 1.864 66 T HN 2.124 nan 8.240 nan 0.000 0.772 67 W N -2.926 118.428 121.300 0.089 0.000 3.910 67 W HA -0.092 5.322 4.660 1.256 0.000 0.355 67 W C 1.245 177.576 176.519 -0.313 0.000 1.359 67 W CA 0.652 58.014 57.345 0.029 0.000 0.732 67 W CB -1.960 27.557 29.460 0.096 0.000 2.472 67 W HN 1.192 nan 8.180 nan 0.000 1.296 68 G N -3.866 104.605 108.800 -0.548 0.000 2.659 68 G HA2 -0.274 4.455 3.960 1.282 0.000 0.202 68 G HA3 -0.274 4.455 3.960 1.282 0.000 0.202 68 G C -0.486 174.256 174.900 -0.262 0.000 1.186 68 G CA 0.019 44.716 45.100 -0.670 0.000 0.783 68 G HN 0.180 nan 8.290 nan 0.000 0.521 69 P HA 0.005 nan 4.420 nan 0.000 0.217 69 P C 1.543 178.818 177.300 -0.043 0.000 1.158 69 P CA 2.615 65.701 63.100 -0.024 0.000 0.887 69 P CB -0.136 31.587 31.700 0.037 0.000 0.792 70 A N -1.100 121.676 122.820 -0.074 0.000 2.728 70 A HA 0.065 5.155 4.320 1.282 0.000 0.258 70 A C 1.531 179.040 177.584 -0.124 0.000 1.454 70 A CA -0.109 51.856 52.037 -0.121 0.000 1.146 70 A CB -1.903 16.930 19.000 -0.279 0.000 0.985 70 A HN 0.210 nan 8.150 nan 0.000 0.603 71 I N -1.427 119.104 120.570 -0.066 0.000 2.700 71 I HA -0.216 4.724 4.170 1.282 0.000 0.261 71 I C 1.317 177.424 176.117 -0.018 0.000 1.219 71 I CA 1.273 62.559 61.300 -0.024 0.000 1.463 71 I CB 0.119 38.128 38.000 0.016 0.000 1.092 71 I HN 0.496 nan 8.210 nan 0.000 0.452 72 C N 1.634 120.920 119.300 -0.022 0.000 2.791 72 C HA 0.494 5.724 4.460 1.282 0.000 0.270 72 C C 1.028 176.062 174.990 0.074 0.000 1.257 72 C CA 0.347 59.381 59.018 0.026 0.000 1.699 72 C CB -1.523 26.209 27.740 -0.013 0.000 1.904 72 C HN 0.754 nan 8.230 nan 0.000 0.603 73 G N -0.016 108.758 108.800 -0.044 0.000 2.650 73 G HA2 -0.050 4.679 3.960 1.282 0.000 0.686 73 G HA3 -0.050 4.679 3.960 1.282 0.000 0.686 73 G C -0.960 173.895 174.900 -0.075 0.000 1.205 73 G CA -0.941 44.083 45.100 -0.128 0.000 0.781 73 G HN 0.572 nan 8.290 nan 0.000 0.648 74 H N 0.408 119.461 119.070 -0.028 0.000 2.771 74 H HA 0.463 5.786 4.556 1.280 0.000 0.364 74 H C 1.373 176.715 175.328 0.024 0.000 1.133 74 H CA 1.147 57.202 56.048 0.012 0.000 1.423 74 H CB 1.126 30.897 29.762 0.015 0.000 1.425 74 H HN 2.128 nan 8.280 nan 0.000 0.606 75 A N 1.600 124.534 122.820 0.190 0.000 2.640 75 A HA -0.261 4.829 4.320 1.282 0.000 0.300 75 A C 0.287 177.926 177.584 0.091 0.000 1.499 75 A CA 0.627 52.732 52.037 0.114 0.000 0.759 75 A CB -2.312 16.737 19.000 0.081 0.000 1.048 75 A HN 0.803 nan 8.150 nan 0.000 0.450 76 H N 0.090 119.174 119.070 0.022 0.000 3.070 76 H HA 0.127 5.452 4.556 1.282 0.000 0.313 76 H C -1.106 174.220 175.328 -0.004 0.000 0.997 76 H CA -0.506 55.541 56.048 -0.002 0.000 1.438 76 H CB 0.675 30.425 29.762 -0.019 0.000 1.455 76 H HN 0.213 nan 8.280 nan 0.000 0.575 77 P HA -0.172 nan 4.420 nan 0.000 0.216 77 P C 0.974 178.369 177.300 0.158 0.000 1.154 77 P CA 1.674 64.812 63.100 0.063 0.000 0.865 77 P CB 0.300 31.974 31.700 -0.044 0.000 0.789 78 E N -1.104 119.299 120.200 0.339 0.000 2.216 78 E HA -0.055 5.065 4.350 1.282 0.000 0.192 78 E C 1.836 178.470 176.600 0.058 0.000 0.988 78 E CA 0.606 57.097 56.400 0.151 0.000 0.834 78 E CB -0.245 29.517 29.700 0.103 0.000 0.772 78 E HN 0.101 nan 8.360 nan 0.000 0.479 79 V N 1.880 121.839 119.914 0.075 0.000 2.446 79 V HA -0.159 4.731 4.120 1.282 0.000 0.244 79 V C 2.339 178.447 176.094 0.022 0.000 1.039 79 V CA 1.348 63.648 62.300 0.000 0.000 1.045 79 V CB -0.306 31.503 31.823 -0.022 0.000 0.681 79 V HN 0.359 nan 8.190 nan 0.000 0.459 80 I N -0.660 119.942 120.570 0.052 0.000 2.761 80 I HA -0.092 4.848 4.170 1.282 0.000 0.261 80 I C 2.250 178.378 176.117 0.019 0.000 1.198 80 I CA 1.681 63.000 61.300 0.031 0.000 1.482 80 I CB -0.337 37.684 38.000 0.035 0.000 1.100 80 I HN 0.410 nan 8.210 nan 0.000 0.445 81 E N 2.297 122.511 120.200 0.024 0.000 2.072 81 E HA -0.206 4.913 4.350 1.282 0.000 0.190 81 E C 2.180 178.783 176.600 0.005 0.000 0.982 81 E CA 1.378 57.787 56.400 0.014 0.000 0.803 81 E CB -0.080 29.631 29.700 0.018 0.000 0.755 81 E HN 0.612 nan 8.360 nan 0.000 0.453 82 A N 1.367 124.188 122.820 0.001 0.000 1.972 82 A HA -0.094 4.995 4.320 1.282 0.000 0.219 82 A C 2.309 179.884 177.584 -0.014 0.000 1.169 82 A CA 0.993 53.024 52.037 -0.011 0.000 0.635 82 A CB -0.504 18.483 19.000 -0.022 0.000 0.810 82 A HN 0.317 nan 8.150 nan 0.000 0.446 83 L N -0.977 120.238 121.223 -0.012 0.000 2.131 83 L HA -0.097 5.013 4.340 1.282 0.000 0.206 83 L C 2.440 179.305 176.870 -0.009 0.000 1.087 83 L CA 1.092 55.922 54.840 -0.016 0.000 0.767 83 L CB -0.324 41.727 42.059 -0.013 0.000 0.917 83 L HN 0.318 nan 8.230 nan 0.000 0.441 84 K N -0.347 120.052 120.400 -0.002 0.000 2.147 84 K HA -0.107 4.982 4.320 1.282 0.000 0.205 84 K C 1.991 178.592 176.600 0.002 0.000 1.049 84 K CA 0.986 57.273 56.287 0.001 0.000 0.936 84 K CB -0.034 32.467 32.500 0.002 0.000 0.722 84 K HN 0.160 nan 8.250 nan 0.000 0.446 85 V N 1.098 121.013 119.914 0.001 0.000 2.302 85 V HA -0.158 4.731 4.120 1.282 0.000 0.243 85 V C 2.356 178.454 176.094 0.007 0.000 1.036 85 V CA 1.818 64.121 62.300 0.004 0.000 1.020 85 V CB -0.526 31.298 31.823 0.002 0.000 0.657 85 V HN 0.288 nan 8.190 nan 0.000 0.453 86 A N 1.333 124.152 122.820 -0.000 0.000 1.908 86 A HA -0.283 4.806 4.320 1.282 0.000 0.218 86 A C 2.275 179.865 177.584 0.008 0.000 1.181 86 A CA 2.534 54.570 52.037 -0.001 0.000 0.627 86 A CB -0.629 18.355 19.000 -0.027 0.000 0.818 86 A HN 0.682 nan 8.150 nan 0.000 0.445 87 M N 0.258 119.859 119.600 0.002 0.000 2.446 87 M HA -0.100 5.150 4.480 1.282 0.000 0.263 87 M C 1.393 177.711 176.300 0.030 0.000 1.066 87 M CA 1.996 57.303 55.300 0.010 0.000 1.087 87 M CB -0.849 31.753 32.600 0.003 0.000 1.406 87 M HN 0.584 nan 8.290 nan 0.000 0.459 88 E N 1.517 121.735 120.200 0.029 0.000 2.526 88 E HA -0.070 5.050 4.350 1.282 0.000 0.198 88 E C 0.746 177.376 176.600 0.050 0.000 1.091 88 E CA 0.458 56.877 56.400 0.032 0.000 0.880 88 E CB -0.203 29.510 29.700 0.022 0.000 0.873 88 E HN 0.664 nan 8.360 nan 0.000 0.527 89 K N 0.595 121.042 120.400 0.079 0.000 2.413 89 K HA 0.221 5.311 4.320 1.282 0.000 0.204 89 K C 0.049 176.782 176.600 0.222 0.000 1.041 89 K CA 0.317 56.681 56.287 0.128 0.000 1.082 89 K CB 1.519 34.117 32.500 0.164 0.000 0.871 89 K HN 0.235 nan 8.250 nan 0.000 0.535 90 G N 1.125 110.023 108.800 0.163 0.000 2.697 90 G HA2 -0.226 4.503 3.960 1.282 0.000 0.686 90 G HA3 -0.226 4.503 3.960 1.282 0.000 0.686 90 G C 0.384 175.346 174.900 0.104 0.000 1.179 90 G CA -0.197 45.018 45.100 0.191 0.000 0.765 90 G HN 0.075 nan 8.290 nan 0.000 0.649 91 T N -2.437 112.137 114.554 0.034 0.000 3.057 91 T HA 0.585 5.704 4.350 1.282 0.000 0.254 91 T C 1.067 175.684 174.700 -0.138 0.000 1.094 91 T CA 1.332 63.396 62.100 -0.060 0.000 1.088 91 T CB 0.456 69.306 68.868 -0.030 0.000 0.934 91 T HN 1.750 nan 8.240 nan 0.000 0.497 92 S N -0.577 115.086 115.700 -0.061 0.000 2.572 92 S HA 0.629 5.869 4.470 1.282 0.000 0.274 92 S C -0.783 173.921 174.600 0.174 0.000 1.150 92 S CA -0.796 57.363 58.200 -0.068 0.000 0.944 92 S CB 0.826 64.022 63.200 -0.007 0.000 1.071 92 S HN 0.082 nan 8.310 nan 0.000 0.479 93 F N 2.416 122.365 119.950 -0.001 0.000 2.419 93 F HA 0.411 5.708 4.527 1.283 0.000 0.283 93 F C 2.262 178.066 175.800 0.006 0.000 1.044 93 F CA 0.623 58.624 58.000 0.001 0.000 1.376 93 F CB -0.886 38.113 39.000 -0.002 0.000 1.131 93 F HN 0.898 nan 8.300 nan 0.000 0.585 94 G N 0.311 109.235 108.800 0.207 0.000 2.157 94 G HA2 0.068 4.798 3.960 1.282 0.000 0.239 94 G HA3 0.068 4.798 3.960 1.282 0.000 0.239 94 G C 0.150 175.120 174.900 0.115 0.000 0.982 94 G CA 0.198 45.371 45.100 0.122 0.000 0.650 94 G HN 0.779 nan 8.290 nan 0.000 0.527 95 A N -0.738 122.179 122.820 0.161 0.000 2.569 95 A HA 0.934 6.023 4.320 1.282 0.000 0.290 95 A C -2.637 175.039 177.584 0.154 0.000 1.136 95 A CA -1.008 51.103 52.037 0.123 0.000 0.710 95 A CB 0.875 19.927 19.000 0.087 0.000 1.303 95 A HN 0.137 nan 8.150 nan 0.000 0.413 96 P HA 0.411 nan 4.420 nan 0.000 0.269 96 P C -0.435 176.963 177.300 0.163 0.000 1.217 96 P CA -0.028 63.137 63.100 0.108 0.000 0.783 96 P CB 0.224 31.968 31.700 0.072 0.000 0.898 97 C N -1.306 118.079 119.300 0.141 0.000 3.086 97 C HA 0.794 6.023 4.460 1.282 0.000 0.311 97 C C 1.464 176.506 174.990 0.087 0.000 1.260 97 C CA -0.092 59.032 59.018 0.176 0.000 1.426 97 C CB 0.969 28.856 27.740 0.245 0.000 1.826 97 C HN 0.646 nan 8.230 nan 0.000 0.474 98 A N 0.846 123.714 122.820 0.080 0.000 1.972 98 A HA -0.004 5.086 4.320 1.282 0.000 0.219 98 A C 1.787 179.384 177.584 0.021 0.000 1.169 98 A CA 1.656 53.721 52.037 0.046 0.000 0.635 98 A CB -0.537 18.488 19.000 0.042 0.000 0.810 98 A HN 0.950 nan 8.150 nan 0.000 0.446 99 L N 0.026 121.249 121.223 -0.000 0.000 2.191 99 L HA -0.162 4.948 4.340 1.282 0.000 0.212 99 L C 2.259 179.077 176.870 -0.086 0.000 1.103 99 L CA 1.859 56.669 54.840 -0.051 0.000 0.769 99 L CB -1.033 40.973 42.059 -0.089 0.000 0.908 99 L HN 0.499 nan 8.230 nan 0.000 0.438 100 E N -0.883 119.276 120.200 -0.068 0.000 2.077 100 E HA -0.219 4.901 4.350 1.282 0.000 0.193 100 E C 1.911 178.557 176.600 0.077 0.000 0.989 100 E CA 1.156 57.525 56.400 -0.052 0.000 0.800 100 E CB -0.063 29.655 29.700 0.030 0.000 0.746 100 E HN 0.471 nan 8.360 nan 0.000 0.452 101 N N 0.230 118.967 118.700 0.062 0.000 2.069 101 N HA -0.167 5.342 4.740 1.282 0.000 0.191 101 N C 1.908 177.458 175.510 0.068 0.000 1.031 101 N CA 1.322 54.415 53.050 0.072 0.000 0.852 101 N CB -0.362 38.153 38.487 0.047 0.000 1.018 101 N HN 0.136 nan 8.380 nan 0.000 0.423 102 V N 0.082 120.018 119.914 0.037 0.000 2.358 102 V HA -0.060 4.829 4.120 1.282 0.000 0.246 102 V C 1.871 177.993 176.094 0.047 0.000 1.047 102 V CA 1.303 63.623 62.300 0.033 0.000 1.035 102 V CB -0.476 31.354 31.823 0.011 0.000 0.658 102 V HN 0.317 nan 8.190 nan 0.000 0.452 103 L N 0.083 121.321 121.223 0.025 0.000 2.056 103 L HA -0.028 5.082 4.340 1.282 0.000 0.207 103 L C 2.810 179.827 176.870 0.246 0.000 1.078 103 L CA 1.989 56.859 54.840 0.050 0.000 0.749 103 L CB -0.880 41.092 42.059 -0.144 0.000 0.901 103 L HN 0.509 nan 8.230 nan 0.000 0.433 104 A N -0.358 122.675 122.820 0.355 0.000 1.908 104 A HA -0.296 4.794 4.320 1.282 0.000 0.218 104 A C 2.140 179.804 177.584 0.133 0.000 1.181 104 A CA 1.981 54.206 52.037 0.314 0.000 0.627 104 A CB -0.517 18.628 19.000 0.241 0.000 0.818 104 A HN 0.541 nan 8.150 nan 0.000 0.445 105 E N -0.770 119.494 120.200 0.106 0.000 2.106 105 E HA -0.138 4.981 4.350 1.282 0.000 0.192 105 E C 2.080 178.731 176.600 0.085 0.000 0.984 105 E CA 1.129 57.572 56.400 0.072 0.000 0.806 105 E CB -0.179 29.557 29.700 0.059 0.000 0.750 105 E HN 0.650 nan 8.360 nan 0.000 0.458 106 M N -0.126 119.535 119.600 0.103 0.000 2.086 106 M HA -0.168 5.081 4.480 1.282 0.000 0.261 106 M C 2.284 178.666 176.300 0.137 0.000 1.067 106 M CA 1.113 56.487 55.300 0.123 0.000 1.116 106 M CB -0.099 32.565 32.600 0.106 0.000 1.348 106 M HN 0.099 nan 8.290 nan 0.000 0.407 107 V N 0.841 120.838 119.914 0.139 0.000 2.427 107 V HA -0.241 4.648 4.120 1.282 0.000 0.248 107 V C 1.789 177.923 176.094 0.067 0.000 1.051 107 V CA 1.723 64.110 62.300 0.145 0.000 1.048 107 V CB -0.968 30.956 31.823 0.168 0.000 0.666 107 V HN 0.457 nan 8.190 nan 0.000 0.456 108 N N 0.402 119.127 118.700 0.043 0.000 2.166 108 N HA -0.138 5.371 4.740 1.282 0.000 0.186 108 N C 1.504 177.032 175.510 0.030 0.000 1.019 108 N CA 1.451 54.506 53.050 0.009 0.000 0.856 108 N CB -0.354 38.133 38.487 0.000 0.000 0.993 108 N HN 0.463 nan 8.380 nan 0.000 0.426 109 D N 0.143 120.584 120.400 0.068 0.000 2.123 109 D HA 0.039 5.448 4.640 1.282 0.000 0.200 109 D C 1.815 178.192 176.300 0.129 0.000 0.976 109 D CA 0.955 55.012 54.000 0.095 0.000 0.831 109 D CB -0.346 40.526 40.800 0.121 0.000 0.974 109 D HN 0.207 nan 8.370 nan 0.000 0.469 110 A N 0.760 123.666 122.820 0.143 0.000 1.845 110 A HA -0.077 5.012 4.320 1.282 0.000 0.215 110 A C 1.360 178.927 177.584 -0.027 0.000 1.195 110 A CA 1.068 53.157 52.037 0.085 0.000 0.616 110 A CB -0.573 18.331 19.000 -0.160 0.000 0.832 110 A HN 0.176 nan 8.150 nan 0.000 0.443 111 V N -0.135 119.732 119.914 -0.080 0.000 2.383 111 V HA 0.353 5.242 4.120 1.282 0.000 0.275 111 V C -1.739 174.314 176.094 -0.070 0.000 1.036 111 V CA -1.660 60.569 62.300 -0.117 0.000 0.889 111 V CB 1.215 32.920 31.823 -0.197 0.000 0.985 111 V HN 0.240 nan 8.190 nan 0.000 0.459 112 P HA -0.220 nan 4.420 nan 0.000 0.214 112 P C 1.884 179.142 177.300 -0.070 0.000 1.172 112 P CA 2.672 65.741 63.100 -0.052 0.000 0.925 112 P CB 0.018 31.688 31.700 -0.051 0.000 0.793 113 S N -1.527 114.114 115.700 -0.099 0.000 2.507 113 S HA -0.052 5.188 4.470 1.282 0.000 0.235 113 S C 0.880 175.419 174.600 -0.103 0.000 0.988 113 S CA 0.459 58.590 58.200 -0.115 0.000 0.944 113 S CB -1.207 61.897 63.200 -0.160 0.000 0.762 113 S HN 0.039 nan 8.310 nan 0.000 0.526 114 I N 1.948 122.463 120.570 -0.091 0.000 2.325 114 I HA 0.248 5.187 4.170 1.282 0.000 0.291 114 I C 0.767 176.837 176.117 -0.077 0.000 1.019 114 I CA -0.153 61.092 61.300 -0.092 0.000 1.302 114 I CB 1.197 39.140 38.000 -0.095 0.000 1.401 114 I HN 0.250 nan 8.210 nan 0.000 0.485 115 E N 5.476 125.624 120.200 -0.086 0.000 2.514 115 E HA 0.300 5.420 4.350 1.282 0.000 0.215 115 E C -0.071 176.480 176.600 -0.082 0.000 0.946 115 E CA 0.131 56.489 56.400 -0.070 0.000 1.038 115 E CB 1.247 30.908 29.700 -0.065 0.000 1.069 115 E HN 0.539 nan 8.360 nan 0.000 0.503 116 M N 1.473 121.004 119.600 -0.116 0.000 2.365 116 M HA 0.250 5.499 4.480 1.282 0.000 0.288 116 M C -1.924 174.240 176.300 -0.227 0.000 1.152 116 M CA -0.675 54.537 55.300 -0.147 0.000 0.948 116 M CB 2.188 34.711 32.600 -0.128 0.000 1.729 116 M HN -0.173 nan 8.290 nan 0.000 0.487 117 V N 1.393 121.122 119.914 -0.309 0.000 3.046 117 V HA 0.878 5.767 4.120 1.282 0.000 0.316 117 V C -1.045 174.669 176.094 -0.633 0.000 1.104 117 V CA -0.904 61.096 62.300 -0.500 0.000 1.006 117 V CB 1.965 33.398 31.823 -0.650 0.000 1.058 117 V HN 0.900 nan 8.190 nan 0.000 0.440 118 R N 0.853 120.853 120.500 -0.834 0.000 2.510 118 R HA 0.573 5.682 4.340 1.282 0.000 0.294 118 R C -1.870 174.044 176.300 -0.644 0.000 1.056 118 R CA -0.495 55.166 56.100 -0.732 0.000 0.918 118 R CB 0.716 30.502 30.300 -0.858 0.000 1.187 118 R HN 0.534 nan 8.270 nan 0.000 0.437 119 F N 4.046 123.910 119.950 -0.144 0.000 2.389 119 F HA 0.507 5.803 4.527 1.282 0.000 0.337 119 F C 1.078 176.873 175.800 -0.009 0.000 1.112 119 F CA 0.151 58.116 58.000 -0.058 0.000 1.192 119 F CB 1.110 40.083 39.000 -0.045 0.000 1.185 119 F HN 0.415 nan 8.300 nan 0.000 0.552 120 V N -0.430 119.621 119.914 0.228 0.000 3.149 120 V HA 0.543 5.433 4.120 1.282 0.000 0.310 120 V C -0.409 175.765 176.094 0.133 0.000 1.353 120 V CA -0.867 61.529 62.300 0.160 0.000 1.040 120 V CB 1.781 33.702 31.823 0.163 0.000 1.136 120 V HN 0.608 nan 8.190 nan 0.000 0.477 121 N N 0.546 119.305 118.700 0.098 0.000 2.205 121 N HA 0.419 5.929 4.740 1.282 0.000 0.201 121 N C -0.049 175.512 175.510 0.086 0.000 1.128 121 N CA 0.634 53.732 53.050 0.080 0.000 0.867 121 N CB 0.650 39.175 38.487 0.062 0.000 0.996 121 N HN 0.995 nan 8.380 nan 0.000 0.503 122 S N -3.003 112.754 115.700 0.095 0.000 2.615 122 S HA 0.455 5.695 4.470 1.282 0.000 0.268 122 S C 0.782 175.440 174.600 0.097 0.000 1.146 122 S CA -0.561 57.701 58.200 0.102 0.000 0.818 122 S CB 0.731 63.998 63.200 0.111 0.000 1.111 122 S HN -0.028 nan 8.310 nan 0.000 0.465 123 G N 0.642 109.506 108.800 0.107 0.000 2.422 123 G HA2 0.008 4.737 3.960 1.282 0.000 0.218 123 G HA3 0.008 4.737 3.960 1.282 0.000 0.218 123 G C 1.046 175.962 174.900 0.027 0.000 1.140 123 G CA 1.457 46.608 45.100 0.086 0.000 0.775 123 G HN 0.794 nan 8.290 nan 0.000 0.545 124 T N 1.016 115.592 114.554 0.037 0.000 2.708 124 T HA -0.097 5.022 4.350 1.282 0.000 0.266 124 T C 2.165 176.796 174.700 -0.115 0.000 1.037 124 T CA 1.531 63.594 62.100 -0.062 0.000 1.146 124 T CB -0.206 68.631 68.868 -0.051 0.000 0.865 124 T HN 0.457 nan 8.240 nan 0.000 0.435 125 E N 1.002 121.168 120.200 -0.056 0.000 2.085 125 E HA -0.122 4.997 4.350 1.282 0.000 0.194 125 E C 2.577 179.106 176.600 -0.118 0.000 0.994 125 E CA 1.054 57.413 56.400 -0.068 0.000 0.801 125 E CB -0.246 29.456 29.700 0.003 0.000 0.743 125 E HN 0.487 nan 8.360 nan 0.000 0.453 126 A N 0.852 123.635 122.820 -0.062 0.000 1.902 126 A HA -0.202 4.888 4.320 1.282 0.000 0.217 126 A C 2.455 179.876 177.584 -0.272 0.000 1.181 126 A CA 1.320 53.298 52.037 -0.099 0.000 0.623 126 A CB -0.850 18.189 19.000 0.066 0.000 0.818 126 A HN 0.367 nan 8.150 nan 0.000 0.443 127 C N -1.138 118.032 119.300 -0.217 0.000 2.440 127 C HA -0.078 5.151 4.460 1.282 0.000 0.278 127 C C 2.840 177.605 174.990 -0.376 0.000 1.295 127 C CA 1.287 60.127 59.018 -0.297 0.000 1.738 127 C CB -1.345 26.233 27.740 -0.270 0.000 1.987 127 C HN 0.650 nan 8.230 nan 0.000 0.492 128 M N 1.174 120.581 119.600 -0.321 0.000 2.065 128 M HA -0.164 5.086 4.480 1.282 0.000 0.259 128 M C 2.578 178.681 176.300 -0.328 0.000 1.069 128 M CA 2.255 57.379 55.300 -0.294 0.000 1.110 128 M CB -0.587 31.882 32.600 -0.219 0.000 1.328 128 M HN 0.424 nan 8.290 nan 0.000 0.405 129 A N -0.605 121.962 122.820 -0.421 0.000 1.883 129 A HA -0.159 4.931 4.320 1.282 0.000 0.217 129 A C 2.294 179.528 177.584 -0.583 0.000 1.186 129 A CA 1.961 53.649 52.037 -0.582 0.000 0.624 129 A CB -1.205 17.158 19.000 -1.062 0.000 0.822 129 A HN 0.325 nan 8.150 nan 0.000 0.444 130 V N -0.005 119.548 119.914 -0.602 0.000 2.407 130 V HA -0.208 4.682 4.120 1.282 0.000 0.248 130 V C 2.499 178.436 176.094 -0.261 0.000 1.055 130 V CA 1.860 63.935 62.300 -0.374 0.000 1.049 130 V CB -0.437 31.221 31.823 -0.274 0.000 0.662 130 V HN 0.585 nan 8.190 nan 0.000 0.455 131 L N -0.657 120.382 121.223 -0.306 0.000 1.994 131 L HA -0.210 4.900 4.340 1.282 0.000 0.208 131 L C 2.696 179.474 176.870 -0.153 0.000 1.071 131 L CA 2.199 56.887 54.840 -0.253 0.000 0.745 131 L CB -0.654 41.200 42.059 -0.341 0.000 0.892 131 L HN 0.240 nan 8.230 nan 0.000 0.431 132 R N 0.107 120.511 120.500 -0.160 0.000 2.105 132 R HA -0.219 4.890 4.340 1.282 0.000 0.239 132 R C 2.241 178.506 176.300 -0.058 0.000 1.135 132 R CA 1.489 57.531 56.100 -0.096 0.000 0.967 132 R CB -0.203 30.038 30.300 -0.099 0.000 0.861 132 R HN 0.203 nan 8.270 nan 0.000 0.442 133 L N 0.873 122.047 121.223 -0.081 0.000 2.240 133 L HA -0.038 5.072 4.340 1.282 0.000 0.211 133 L C 2.137 179.019 176.870 0.020 0.000 1.106 133 L CA 1.263 56.093 54.840 -0.018 0.000 0.793 133 L CB -0.136 41.909 42.059 -0.024 0.000 0.927 133 L HN 0.279 nan 8.230 nan 0.000 0.446 134 M N -2.078 117.513 119.600 -0.015 0.000 2.200 134 M HA -0.086 5.164 4.480 1.282 0.000 0.265 134 M C 2.155 178.495 176.300 0.066 0.000 1.066 134 M CA 1.466 56.784 55.300 0.032 0.000 1.127 134 M CB -0.750 31.851 32.600 0.000 0.000 1.379 134 M HN 0.074 nan 8.290 nan 0.000 0.420 135 R N 1.134 121.650 120.500 0.027 0.000 2.090 135 R HA 0.070 5.179 4.340 1.282 0.000 0.228 135 R C 2.563 178.887 176.300 0.040 0.000 1.110 135 R CA 1.402 57.519 56.100 0.028 0.000 0.973 135 R CB -0.509 29.794 30.300 0.006 0.000 0.869 135 R HN 0.559 nan 8.270 nan 0.000 0.440 136 A N 0.295 123.146 122.820 0.051 0.000 1.929 136 A HA -0.180 4.910 4.320 1.282 0.000 0.216 136 A C 1.921 179.559 177.584 0.088 0.000 1.176 136 A CA 0.881 52.953 52.037 0.058 0.000 0.628 136 A CB -0.529 18.506 19.000 0.059 0.000 0.816 136 A HN 0.395 nan 8.150 nan 0.000 0.444 137 Y N 1.588 121.886 120.300 -0.003 0.000 2.220 137 Y HA -0.165 5.154 4.550 1.282 0.000 0.291 137 Y C 2.831 178.734 175.900 0.005 0.000 1.129 137 Y CA 2.307 60.407 58.100 0.001 0.000 1.161 137 Y CB -0.324 38.135 38.460 -0.001 0.000 0.997 137 Y HN 0.430 nan 8.280 nan 0.000 0.522 138 T N -3.913 110.666 114.554 0.043 0.000 3.009 138 T HA 0.217 5.336 4.350 1.282 0.000 0.258 138 T C 1.761 176.429 174.700 -0.054 0.000 1.063 138 T CA 0.796 62.875 62.100 -0.035 0.000 1.139 138 T CB -0.538 68.371 68.868 0.068 0.000 0.890 138 T HN 0.642 nan 8.240 nan 0.000 0.471 139 G N 1.643 110.431 108.800 -0.021 0.000 2.132 139 G HA2 -0.200 4.529 3.960 1.282 0.000 0.234 139 G HA3 -0.200 4.529 3.960 1.282 0.000 0.234 139 G C 0.069 174.965 174.900 -0.006 0.000 0.989 139 G CA -0.018 45.070 45.100 -0.021 0.000 0.676 139 G HN 0.751 nan 8.290 nan 0.000 0.522 140 R N -0.807 119.697 120.500 0.007 0.000 2.856 140 R HA 0.655 5.765 4.340 1.282 0.000 0.258 140 R C -0.011 176.292 176.300 0.004 0.000 1.066 140 R CA -0.457 55.648 56.100 0.008 0.000 1.045 140 R CB 0.826 31.138 30.300 0.019 0.000 1.178 140 R HN 0.077 nan 8.270 nan 0.000 0.499 141 D N -0.419 119.978 120.400 -0.004 0.000 2.449 141 D HA 0.049 5.458 4.640 1.282 0.000 0.210 141 D C -0.479 175.813 176.300 -0.014 0.000 1.094 141 D CA 0.337 54.334 54.000 -0.006 0.000 0.846 141 D CB 0.584 41.380 40.800 -0.007 0.000 1.003 141 D HN -0.050 nan 8.370 nan 0.000 0.504 142 K N 1.233 121.613 120.400 -0.034 0.000 2.205 142 K HA 0.372 5.461 4.320 1.282 0.000 0.279 142 K C -0.228 176.327 176.600 -0.075 0.000 1.027 142 K CA -0.285 55.963 56.287 -0.065 0.000 0.932 142 K CB 1.897 34.334 32.500 -0.106 0.000 1.032 142 K HN 0.039 nan 8.250 nan 0.000 0.466 143 I N 3.932 124.461 120.570 -0.069 0.000 2.608 143 I HA 0.395 5.335 4.170 1.282 0.000 0.295 143 I C 0.051 176.077 176.117 -0.151 0.000 1.049 143 I CA -0.902 60.367 61.300 -0.051 0.000 1.063 143 I CB 1.882 39.947 38.000 0.109 0.000 1.248 143 I HN 0.395 nan 8.210 nan 0.000 0.424 144 I N 5.229 125.675 120.570 -0.206 0.000 2.330 144 I HA 0.313 5.252 4.170 1.282 0.000 0.289 144 I C 0.135 176.020 176.117 -0.387 0.000 1.001 144 I CA -0.431 60.673 61.300 -0.326 0.000 1.193 144 I CB 1.422 39.191 38.000 -0.385 0.000 1.345 144 I HN 0.505 nan 8.210 nan 0.000 0.461 145 K N 5.611 125.745 120.400 -0.443 0.000 2.280 145 K HA 0.652 5.742 4.320 1.282 0.000 0.234 145 K C -1.509 174.845 176.600 -0.410 0.000 1.028 145 K CA -0.483 55.563 56.287 -0.401 0.000 0.882 145 K CB 1.562 33.682 32.500 -0.632 0.000 1.194 145 K HN 0.235 nan 8.250 nan 0.000 0.458 146 F N 0.931 120.940 119.950 0.099 0.000 2.546 146 F HA 0.295 5.591 4.527 1.282 0.000 0.320 146 F C -0.134 175.706 175.800 0.065 0.000 1.076 146 F CA -0.781 57.300 58.000 0.136 0.000 0.928 146 F CB 1.827 41.015 39.000 0.313 0.000 1.189 146 F HN 0.502 nan 8.300 nan 0.000 0.465 147 E N 0.821 121.199 120.200 0.297 0.000 2.366 147 E HA 0.376 5.495 4.350 1.282 0.000 0.266 147 E C 0.787 177.407 176.600 0.034 0.000 1.015 147 E CA 0.897 57.379 56.400 0.137 0.000 0.906 147 E CB 0.413 30.221 29.700 0.179 0.000 0.979 147 E HN 0.909 nan 8.360 nan 0.000 0.443 148 G N 2.549 111.230 108.800 -0.198 0.000 2.213 148 G HA2 -0.281 4.448 3.960 1.282 0.000 0.236 148 G HA3 -0.281 4.448 3.960 1.282 0.000 0.236 148 G C 0.248 174.991 174.900 -0.262 0.000 0.991 148 G CA -0.228 44.602 45.100 -0.451 0.000 0.629 148 G HN 0.600 nan 8.290 nan 0.000 0.517 149 C N 0.994 120.211 119.300 -0.138 0.000 2.435 149 C HA 0.619 5.849 4.460 1.282 0.000 0.375 149 C C 0.240 175.029 174.990 -0.335 0.000 1.281 149 C CA -0.728 58.165 59.018 -0.208 0.000 1.963 149 C CB -0.313 27.375 27.740 -0.086 0.000 2.490 149 C HN 0.394 nan 8.230 nan 0.000 0.557 150 Y N 2.410 122.462 120.300 -0.413 0.000 2.328 150 Y HA 0.394 5.719 4.550 1.291 0.000 0.337 150 Y C 0.373 176.095 175.900 -0.297 0.000 1.008 150 Y CA -0.343 57.594 58.100 -0.272 0.000 1.129 150 Y CB 0.324 38.710 38.460 -0.123 0.000 1.185 150 Y HN 0.843 nan 8.280 nan 0.000 0.476 151 H N 4.030 122.832 119.070 -0.446 0.000 2.587 151 H HA 0.480 5.808 4.556 1.286 0.000 0.245 151 H C 0.237 175.213 175.328 -0.586 0.000 1.238 151 H CA -0.245 55.587 56.048 -0.360 0.000 0.963 151 H CB 0.414 30.159 29.762 -0.029 0.000 1.904 151 H HN 1.008 nan 8.280 nan 0.000 0.584 152 G N 2.073 110.192 108.800 -1.135 0.000 2.777 152 G HA2 -0.233 4.496 3.960 1.282 0.000 0.686 152 G HA3 -0.233 4.496 3.960 1.282 0.000 0.686 152 G C -0.370 174.383 174.900 -0.245 0.000 1.177 152 G CA -0.823 43.932 45.100 -0.575 0.000 0.775 152 G HN 0.664 nan 8.290 nan 0.000 0.613 153 H N 0.168 119.273 119.070 0.058 0.000 3.513 153 H HA 0.593 5.920 4.556 1.284 0.000 0.253 153 H C 0.452 175.811 175.328 0.052 0.000 1.514 153 H CA 0.469 56.602 56.048 0.142 0.000 1.565 153 H CB -0.605 29.257 29.762 0.168 0.000 1.776 153 H HN 1.384 nan 8.280 nan 0.000 0.562 154 A N 2.777 125.579 122.820 -0.031 0.000 2.387 154 A HA 0.340 5.429 4.320 1.282 0.000 0.303 154 A C 0.273 177.878 177.584 0.035 0.000 1.145 154 A CA -0.694 51.303 52.037 -0.067 0.000 0.801 154 A CB 1.317 20.239 19.000 -0.130 0.000 1.342 154 A HN 0.434 nan 8.150 nan 0.000 0.440 155 D N 0.247 120.659 120.400 0.021 0.000 2.087 155 D HA -0.121 5.288 4.640 1.282 0.000 0.203 155 D C 1.897 178.253 176.300 0.092 0.000 0.976 155 D CA 1.647 55.676 54.000 0.049 0.000 0.865 155 D CB -0.179 40.636 40.800 0.026 0.000 1.005 155 D HN 0.446 nan 8.370 nan 0.000 0.449 156 M N -0.410 119.256 119.600 0.110 0.000 2.252 156 M HA -0.173 5.077 4.480 1.282 0.000 0.257 156 M C 1.229 177.729 176.300 0.333 0.000 1.077 156 M CA 1.243 56.657 55.300 0.190 0.000 1.066 156 M CB -0.573 32.152 32.600 0.208 0.000 1.380 156 M HN 0.083 nan 8.290 nan 0.000 0.412 157 F N -1.020 118.917 119.950 -0.021 0.000 2.721 157 F HA 0.217 5.513 4.527 1.281 0.000 0.301 157 F C 1.021 176.830 175.800 0.014 0.000 1.096 157 F CA -0.548 57.452 58.000 -0.000 0.000 1.308 157 F CB 0.052 39.056 39.000 0.007 0.000 1.086 157 F HN -0.117 nan 8.300 nan 0.000 0.587 158 L N 2.023 123.333 121.223 0.145 0.000 2.376 158 L HA 0.201 5.310 4.340 1.282 0.000 0.250 158 L C -0.313 176.579 176.870 0.037 0.000 1.335 158 L CA 0.336 55.235 54.840 0.098 0.000 1.214 158 L CB -0.506 41.615 42.059 0.103 0.000 1.395 158 L HN -0.149 nan 8.230 nan 0.000 0.424 159 V N 4.416 124.327 119.914 -0.006 0.000 2.637 159 V HA 0.322 5.211 4.120 1.282 0.000 0.274 159 V C -0.073 175.989 176.094 -0.053 0.000 1.004 159 V CA -0.555 61.722 62.300 -0.039 0.000 0.894 159 V CB 1.058 32.837 31.823 -0.074 0.000 1.046 159 V HN 0.698 nan 8.190 nan 0.000 0.467 160 K N 2.614 122.998 120.400 -0.027 0.000 3.192 160 K HA -0.146 4.943 4.320 1.282 0.000 0.278 160 K C 0.466 177.020 176.600 -0.076 0.000 1.164 160 K CA 1.232 57.501 56.287 -0.030 0.000 0.816 160 K CB -2.147 30.349 32.500 -0.007 0.000 1.256 160 K HN 1.447 nan 8.250 nan 0.000 0.497 161 A N -0.074 122.718 122.820 -0.047 0.000 2.275 161 A HA 0.635 5.725 4.320 1.282 0.000 0.276 161 A C 1.287 178.806 177.584 -0.108 0.000 1.232 161 A CA 0.478 52.502 52.037 -0.020 0.000 0.814 161 A CB -0.113 18.966 19.000 0.133 0.000 1.145 161 A HN 0.480 nan 8.150 nan 0.000 0.508 162 G N -2.204 106.589 108.800 -0.011 0.000 2.890 162 G HA2 0.578 5.308 3.960 1.282 0.000 0.189 162 G HA3 0.578 5.308 3.960 1.282 0.000 0.189 162 G C 0.578 175.373 174.900 -0.175 0.000 1.342 162 G CA 1.024 46.050 45.100 -0.124 0.000 1.026 162 G HN 2.401 nan 8.290 nan 0.000 0.579 163 S N -1.881 113.689 115.700 -0.217 0.000 3.711 163 S HA -0.254 4.985 4.470 1.282 0.000 0.625 163 S C 2.093 176.541 174.600 -0.255 0.000 2.458 163 S CA 1.716 59.719 58.200 -0.328 0.000 4.059 163 S CB -1.588 61.167 63.200 -0.741 0.000 0.257 163 S HN 2.241 nan 8.310 nan 0.000 0.974 164 G N 0.922 109.542 108.800 -0.300 0.000 2.503 164 G HA2 -0.085 4.645 3.960 1.282 0.000 0.221 164 G HA3 -0.085 4.645 3.960 1.282 0.000 0.221 164 G C 1.466 176.291 174.900 -0.124 0.000 1.131 164 G CA 1.769 46.760 45.100 -0.182 0.000 0.756 164 G HN 1.129 nan 8.290 nan 0.000 0.572 165 V N 1.337 121.170 119.914 -0.136 0.000 2.223 165 V HA -0.000 4.889 4.120 1.282 0.000 0.244 165 V C 2.511 178.521 176.094 -0.141 0.000 1.045 165 V CA 1.752 63.995 62.300 -0.095 0.000 1.000 165 V CB -0.777 31.009 31.823 -0.062 0.000 0.635 165 V HN 0.453 nan 8.190 nan 0.000 0.445 166 A N -0.986 121.682 122.820 -0.254 0.000 3.118 166 A HA 0.464 5.553 4.320 1.282 0.000 0.256 166 A C 0.881 178.336 177.584 -0.216 0.000 1.667 166 A CA 0.837 52.608 52.037 -0.444 0.000 1.338 166 A CB -0.343 18.142 19.000 -0.858 0.000 1.127 166 A HN 0.539 nan 8.150 nan 0.000 0.634 167 T N -0.561 113.936 114.554 -0.095 0.000 3.824 167 T HA 0.043 5.162 4.350 1.282 0.000 0.274 167 T C 0.532 175.295 174.700 0.106 0.000 0.906 167 T CA 0.634 62.818 62.100 0.139 0.000 1.170 167 T CB -0.457 68.443 68.868 0.053 0.000 1.047 167 T HN 0.576 nan 8.240 nan 0.000 0.421 168 L N 0.993 122.229 121.223 0.021 0.000 2.928 168 L HA 0.789 5.898 4.340 1.282 0.000 0.246 168 L C 1.092 177.965 176.870 0.006 0.000 1.239 168 L CA -0.011 54.844 54.840 0.026 0.000 1.035 168 L CB -0.511 41.558 42.059 0.017 0.000 1.360 168 L HN 0.418 nan 8.230 nan 0.000 0.529 169 G N 0.615 109.406 108.800 -0.014 0.000 2.305 169 G HA2 -0.266 4.463 3.960 1.282 0.000 0.287 169 G HA3 -0.266 4.463 3.960 1.282 0.000 0.287 169 G C 0.105 175.002 174.900 -0.004 0.000 1.036 169 G CA 0.416 45.510 45.100 -0.011 0.000 0.887 169 G HN 0.414 nan 8.290 nan 0.000 0.505 170 L N 0.416 121.631 121.223 -0.013 0.000 2.462 170 L HA 0.290 5.399 4.340 1.282 0.000 0.272 170 L C -0.649 176.222 176.870 0.001 0.000 1.166 170 L CA -0.755 54.082 54.840 -0.006 0.000 0.880 170 L CB 0.471 42.523 42.059 -0.011 0.000 1.142 170 L HN 0.077 nan 8.230 nan 0.000 0.473 171 P HA 0.132 nan 4.420 nan 0.000 0.342 171 P C -0.651 176.655 177.300 0.010 0.000 1.397 171 P CA -0.320 62.785 63.100 0.009 0.000 0.838 171 P CB 0.219 31.923 31.700 0.007 0.000 2.030 172 S N -2.222 113.482 115.700 0.008 0.000 2.617 172 S HA 0.552 5.792 4.470 1.282 0.000 0.283 172 S C 0.694 175.303 174.600 0.014 0.000 1.189 172 S CA 0.474 58.679 58.200 0.008 0.000 1.036 172 S CB 0.867 64.066 63.200 -0.002 0.000 1.014 172 S HN 0.763 nan 8.310 nan 0.000 0.522 173 S N 1.737 117.449 115.700 0.020 0.000 4.157 173 S HA -0.116 5.123 4.470 1.282 0.000 0.287 173 S C -2.430 172.192 174.600 0.037 0.000 1.865 173 S CA 0.952 59.168 58.200 0.026 0.000 4.248 173 S CB -2.696 60.514 63.200 0.018 0.000 0.203 173 S HN 0.969 nan 8.310 nan 0.000 0.454 174 P HA -0.047 nan 4.420 nan 0.000 0.014 174 P C 0.439 177.765 177.300 0.044 0.000 0.563 174 P CA 2.644 65.767 63.100 0.040 0.000 1.035 174 P CB -1.987 29.742 31.700 0.049 0.000 1.909 175 G N -2.925 105.896 108.800 0.034 0.000 2.159 175 G HA2 -0.156 4.574 3.960 1.282 0.000 0.227 175 G HA3 -0.156 4.574 3.960 1.282 0.000 0.227 175 G C -0.046 174.872 174.900 0.030 0.000 0.986 175 G CA -0.109 45.010 45.100 0.032 0.000 0.651 175 G HN 1.002 nan 8.290 nan 0.000 0.523 176 V N -1.213 118.720 119.914 0.031 0.000 2.357 176 V HA 0.839 5.729 4.120 1.282 0.000 0.284 176 V C -1.879 174.227 176.094 0.020 0.000 1.018 176 V CA -2.420 59.897 62.300 0.028 0.000 0.841 176 V CB 1.874 33.720 31.823 0.038 0.000 0.991 176 V HN 0.026 nan 8.190 nan 0.000 0.437 177 P HA 0.350 nan 4.420 nan 0.000 0.274 177 P C -0.053 177.251 177.300 0.007 0.000 1.260 177 P CA -0.353 62.753 63.100 0.010 0.000 0.793 177 P CB 0.561 32.266 31.700 0.009 0.000 1.048 178 K N -0.135 120.267 120.400 0.003 0.000 2.504 178 K HA -0.024 5.066 4.320 1.282 0.000 0.195 178 K C 1.222 177.821 176.600 -0.002 0.000 1.036 178 K CA 1.187 57.473 56.287 -0.001 0.000 0.984 178 K CB -0.321 32.177 32.500 -0.003 0.000 0.788 178 K HN 0.345 nan 8.250 nan 0.000 0.488 179 K N -0.320 120.081 120.400 0.001 0.000 2.361 179 K HA 0.029 5.119 4.320 1.282 0.000 0.196 179 K C 1.557 178.160 176.600 0.004 0.000 1.039 179 K CA 1.260 57.547 56.287 0.001 0.000 1.001 179 K CB 0.356 32.857 32.500 0.002 0.000 0.795 179 K HN 0.289 nan 8.250 nan 0.000 0.495 180 T N -1.167 113.392 114.554 0.009 0.000 2.990 180 T HA -0.070 5.050 4.350 1.282 0.000 0.237 180 T C 1.621 176.332 174.700 0.018 0.000 1.009 180 T CA 0.541 62.651 62.100 0.017 0.000 1.195 180 T CB -0.651 68.231 68.868 0.024 0.000 0.885 180 T HN 0.054 nan 8.240 nan 0.000 0.424 181 T N 0.756 115.318 114.554 0.012 0.000 4.320 181 T HA 0.717 5.837 4.350 1.282 0.000 0.221 181 T C 0.788 175.475 174.700 -0.021 0.000 0.896 181 T CA -0.030 62.067 62.100 -0.004 0.000 0.928 181 T CB -0.274 68.590 68.868 -0.007 0.000 1.369 181 T HN 0.584 nan 8.240 nan 0.000 0.836 182 A N 1.361 124.169 122.820 -0.019 0.000 2.480 182 A HA 0.269 5.359 4.320 1.282 0.000 0.191 182 A C 1.750 179.314 177.584 -0.033 0.000 1.503 182 A CA -0.469 51.552 52.037 -0.028 0.000 1.110 182 A CB 0.316 19.305 19.000 -0.019 0.000 1.401 182 A HN 0.471 nan 8.150 nan 0.000 0.533 183 N N 1.443 120.129 118.700 -0.022 0.000 2.336 183 N HA 0.023 5.533 4.740 1.282 0.000 0.189 183 N C -0.201 175.289 175.510 -0.034 0.000 1.113 183 N CA 1.156 54.193 53.050 -0.021 0.000 0.858 183 N CB 0.473 38.961 38.487 0.001 0.000 0.970 183 N HN 0.573 nan 8.380 nan 0.000 0.471 184 T N -0.285 114.234 114.554 -0.058 0.000 2.809 184 T HA 0.430 5.550 4.350 1.282 0.000 0.296 184 T C 0.120 174.723 174.700 -0.162 0.000 1.015 184 T CA -0.845 61.182 62.100 -0.121 0.000 0.954 184 T CB 1.625 70.383 68.868 -0.184 0.000 0.950 184 T HN -0.262 nan 8.240 nan 0.000 0.450 185 L N 2.691 123.803 121.223 -0.184 0.000 2.468 185 L HA 0.697 5.807 4.340 1.282 0.000 0.254 185 L C 0.767 177.510 176.870 -0.212 0.000 1.171 185 L CA -0.136 54.595 54.840 -0.181 0.000 0.809 185 L CB 0.617 42.556 42.059 -0.199 0.000 1.155 185 L HN 0.837 nan 8.230 nan 0.000 0.473 186 T N -0.115 114.344 114.554 -0.159 0.000 3.172 186 T HA 0.458 5.578 4.350 1.282 0.000 0.320 186 T C -0.320 174.355 174.700 -0.041 0.000 1.085 186 T CA -0.568 61.455 62.100 -0.129 0.000 1.052 186 T CB 1.895 70.707 68.868 -0.094 0.000 1.107 186 T HN 0.814 nan 8.240 nan 0.000 0.458 187 T N 2.146 116.717 114.554 0.028 0.000 2.926 187 T HA 0.792 5.911 4.350 1.282 0.000 0.289 187 T C -2.990 171.926 174.700 0.360 0.000 1.054 187 T CA -2.610 59.598 62.100 0.180 0.000 1.015 187 T CB 1.599 70.605 68.868 0.230 0.000 1.167 187 T HN 0.195 nan 8.240 nan 0.000 0.526 188 P HA 0.252 nan 4.420 nan 0.000 0.277 188 P C -1.277 176.098 177.300 0.126 0.000 1.240 188 P CA -0.469 62.747 63.100 0.194 0.000 0.798 188 P CB 0.077 31.822 31.700 0.074 0.000 0.979 189 Y N 2.852 123.093 120.300 -0.099 0.000 2.610 189 Y HA -0.070 5.253 4.550 1.287 0.000 0.332 189 Y C 1.311 176.859 175.900 -0.587 0.000 1.201 189 Y CA 1.364 59.179 58.100 -0.475 0.000 1.465 189 Y CB -0.515 37.771 38.460 -0.290 0.000 1.283 189 Y HN 0.615 nan 8.280 nan 0.000 0.563 190 N N 1.369 119.018 118.700 -1.750 0.000 2.965 190 N HA -0.266 5.243 4.740 1.282 0.000 0.232 190 N C -1.194 173.749 175.510 -0.946 0.000 0.913 190 N CA 0.878 52.831 53.050 -1.827 0.000 0.981 190 N CB -0.778 37.163 38.487 -0.910 0.000 1.077 190 N HN 0.601 nan 8.380 nan 0.000 0.589 191 D N 1.419 121.529 120.400 -0.484 0.000 2.500 191 D HA 0.087 5.496 4.640 1.282 0.000 0.219 191 D C 1.055 177.412 176.300 0.095 0.000 1.137 191 D CA -0.247 53.676 54.000 -0.127 0.000 0.946 191 D CB 0.470 41.258 40.800 -0.019 0.000 1.022 191 D HN 0.173 nan 8.370 nan 0.000 0.518 192 L N 2.892 124.190 121.223 0.125 0.000 2.083 192 L HA -0.131 4.978 4.340 1.282 0.000 0.209 192 L C 1.700 178.669 176.870 0.166 0.000 1.083 192 L CA 1.536 56.531 54.840 0.258 0.000 0.752 192 L CB -0.051 42.146 42.059 0.230 0.000 0.899 192 L HN 0.359 nan 8.230 nan 0.000 0.433 193 E N 0.035 120.293 120.200 0.096 0.000 2.110 193 E HA -0.154 4.966 4.350 1.282 0.000 0.193 193 E C 2.162 178.814 176.600 0.087 0.000 0.988 193 E CA 1.236 57.681 56.400 0.075 0.000 0.804 193 E CB -0.216 29.506 29.700 0.037 0.000 0.745 193 E HN 0.523 nan 8.360 nan 0.000 0.458 194 A N 1.224 124.100 122.820 0.094 0.000 1.933 194 A HA -0.116 4.973 4.320 1.282 0.000 0.218 194 A C 2.624 180.278 177.584 0.116 0.000 1.175 194 A CA 1.310 53.403 52.037 0.093 0.000 0.628 194 A CB -0.599 18.461 19.000 0.099 0.000 0.814 194 A HN 0.129 nan 8.150 nan 0.000 0.444 195 V N 0.431 120.455 119.914 0.183 0.000 2.295 195 V HA -0.284 4.605 4.120 1.282 0.000 0.246 195 V C 2.425 178.651 176.094 0.220 0.000 1.049 195 V CA 2.275 64.695 62.300 0.199 0.000 1.024 195 V CB -0.746 31.255 31.823 0.296 0.000 0.648 195 V HN 0.527 nan 8.190 nan 0.000 0.447 196 K N 0.430 120.944 120.400 0.191 0.000 2.074 196 K HA -0.221 4.868 4.320 1.282 0.000 0.209 196 K C 2.340 179.038 176.600 0.163 0.000 1.048 196 K CA 1.676 58.066 56.287 0.171 0.000 0.926 196 K CB -0.537 32.030 32.500 0.111 0.000 0.713 196 K HN 0.486 nan 8.250 nan 0.000 0.444 197 A N 1.877 124.763 122.820 0.111 0.000 1.865 197 A HA -0.165 4.924 4.320 1.282 0.000 0.217 197 A C 2.204 179.825 177.584 0.060 0.000 1.191 197 A CA 1.365 53.448 52.037 0.077 0.000 0.623 197 A CB -0.826 18.203 19.000 0.050 0.000 0.826 197 A HN 0.189 nan 8.150 nan 0.000 0.444 198 L N -2.148 119.086 121.223 0.019 0.000 2.089 198 L HA -0.253 4.857 4.340 1.282 0.000 0.213 198 L C 2.526 179.318 176.870 -0.130 0.000 1.079 198 L CA 1.581 56.369 54.840 -0.087 0.000 0.758 198 L CB -0.582 41.367 42.059 -0.183 0.000 0.891 198 L HN 0.408 nan 8.230 nan 0.000 0.433 199 F N -0.429 119.475 119.950 -0.076 0.000 2.149 199 F HA -0.083 5.213 4.527 1.282 0.000 0.294 199 F C 2.587 178.396 175.800 0.015 0.000 1.095 199 F CA 1.170 59.106 58.000 -0.106 0.000 1.276 199 F CB -0.621 38.158 39.000 -0.369 0.000 1.023 199 F HN -0.043 nan 8.300 nan 0.000 0.480 200 A N -0.640 122.325 122.820 0.242 0.000 1.969 200 A HA -0.211 4.879 4.320 1.282 0.000 0.218 200 A C 2.102 179.748 177.584 0.102 0.000 1.169 200 A CA 1.813 53.954 52.037 0.174 0.000 0.635 200 A CB -0.734 18.348 19.000 0.136 0.000 0.810 200 A HN 0.472 nan 8.150 nan 0.000 0.445 201 E N -0.604 119.636 120.200 0.067 0.000 2.385 201 E HA -0.030 5.090 4.350 1.282 0.000 0.194 201 E C -0.288 176.320 176.600 0.013 0.000 1.013 201 E CA 0.235 56.652 56.400 0.030 0.000 0.866 201 E CB 0.069 29.775 29.700 0.010 0.000 0.832 201 E HN 0.496 nan 8.360 nan 0.000 0.500 202 N N 2.101 120.806 118.700 0.009 0.000 2.703 202 N HA 0.200 5.709 4.740 1.282 0.000 0.283 202 N C -2.752 172.780 175.510 0.037 0.000 1.851 202 N CA -0.987 52.056 53.050 -0.011 0.000 0.826 202 N CB 1.699 40.138 38.487 -0.080 0.000 1.239 202 N HN 0.197 nan 8.380 nan 0.000 0.495 203 P HA 0.075 nan 4.420 nan 0.000 0.271 203 P C 0.880 178.249 177.300 0.115 0.000 1.218 203 P CA 0.711 63.902 63.100 0.151 0.000 0.780 203 P CB 0.888 32.662 31.700 0.124 0.000 0.901 204 G N 2.274 111.168 108.800 0.157 0.000 2.212 204 G HA2 -0.269 4.461 3.960 1.282 0.000 0.267 204 G HA3 -0.269 4.461 3.960 1.282 0.000 0.267 204 G C 0.390 175.333 174.900 0.072 0.000 1.002 204 G CA 0.826 45.989 45.100 0.106 0.000 0.729 204 G HN 0.757 nan 8.290 nan 0.000 0.517 205 E N -1.060 119.177 120.200 0.062 0.000 2.846 205 E HA 0.344 5.464 4.350 1.282 0.000 0.211 205 E C 0.142 176.734 176.600 -0.014 0.000 0.975 205 E CA -0.735 55.676 56.400 0.018 0.000 1.211 205 E CB 0.556 30.256 29.700 -0.000 0.000 1.052 205 E HN 0.341 nan 8.360 nan 0.000 0.487 206 I N 2.141 122.707 120.570 -0.006 0.000 2.328 206 I HA 0.285 5.225 4.170 1.282 0.000 0.287 206 I C 1.242 177.378 176.117 0.031 0.000 1.012 206 I CA -0.324 60.922 61.300 -0.090 0.000 1.195 206 I CB 1.064 38.833 38.000 -0.385 0.000 1.350 206 I HN 0.126 nan 8.210 nan 0.000 0.464 207 A N 5.284 128.112 122.820 0.013 0.000 1.930 207 A HA 0.343 5.432 4.320 1.282 0.000 0.217 207 A C 1.131 178.766 177.584 0.084 0.000 1.175 207 A CA 1.393 53.463 52.037 0.054 0.000 0.627 207 A CB -0.140 18.881 19.000 0.035 0.000 0.815 207 A HN 0.916 nan 8.150 nan 0.000 0.443 208 G N -3.379 105.453 108.800 0.052 0.000 2.317 208 G HA2 0.437 5.167 3.960 1.282 0.000 0.293 208 G HA3 0.437 5.167 3.960 1.282 0.000 0.293 208 G C -1.612 173.305 174.900 0.029 0.000 1.287 208 G CA -0.037 45.115 45.100 0.088 0.000 0.850 208 G HN 0.636 nan 8.290 nan 0.000 0.515 209 V N 0.619 120.570 119.914 0.062 0.000 2.540 209 V HA 0.760 5.650 4.120 1.282 0.000 0.302 209 V C -0.195 175.936 176.094 0.061 0.000 1.035 209 V CA -0.699 61.611 62.300 0.017 0.000 0.873 209 V CB 1.564 33.424 31.823 0.062 0.000 0.992 209 V HN 0.862 nan 8.190 nan 0.000 0.428 210 I N 6.217 126.809 120.570 0.037 0.000 2.608 210 I HA 0.823 5.763 4.170 1.282 0.000 0.295 210 I C -1.271 174.922 176.117 0.127 0.000 1.049 210 I CA -0.750 60.577 61.300 0.045 0.000 1.063 210 I CB 1.766 39.711 38.000 -0.092 0.000 1.248 210 I HN 0.801 nan 8.210 nan 0.000 0.424 211 L N 3.071 124.436 121.223 0.237 0.000 2.775 211 L HA 0.592 5.701 4.340 1.282 0.000 0.263 211 L C -1.598 175.487 176.870 0.359 0.000 1.017 211 L CA -0.983 54.155 54.840 0.496 0.000 0.891 211 L CB 1.929 44.381 42.059 0.655 0.000 1.482 211 L HN 0.491 nan 8.230 nan 0.000 0.410 212 E N 1.532 121.963 120.200 0.386 0.000 2.194 212 E HA 0.233 5.352 4.350 1.282 0.000 0.284 212 E C -1.965 174.669 176.600 0.057 0.000 1.035 212 E CA -1.621 54.883 56.400 0.174 0.000 0.836 212 E CB 1.518 31.287 29.700 0.114 0.000 1.070 212 E HN 0.476 nan 8.360 nan 0.000 0.401 213 P HA -0.081 nan 4.420 nan 0.000 0.219 213 P C -0.112 177.191 177.300 0.007 0.000 1.146 213 P CA 1.224 64.134 63.100 -0.316 0.000 0.808 213 P CB 0.413 31.794 31.700 -0.531 0.000 0.779 214 I N -0.874 119.712 120.570 0.026 0.000 2.586 214 I HA 0.139 5.078 4.170 1.282 0.000 0.288 214 I C -0.523 175.581 176.117 -0.022 0.000 1.147 214 I CA -1.314 60.010 61.300 0.039 0.000 1.047 214 I CB 2.892 40.951 38.000 0.098 0.000 1.244 214 I HN -0.358 nan 8.210 nan 0.000 0.429 215 V N 4.627 124.426 119.914 -0.191 0.000 2.583 215 V HA 0.739 5.628 4.120 1.282 0.000 0.287 215 V C 0.614 176.688 176.094 -0.034 0.000 1.051 215 V CA 0.591 62.778 62.300 -0.190 0.000 1.010 215 V CB 1.384 32.935 31.823 -0.454 0.000 0.988 215 V HN 0.935 nan 8.190 nan 0.000 0.478 216 G N 3.437 112.276 108.800 0.064 0.000 3.146 216 G HA2 0.083 4.812 3.960 1.282 0.000 0.238 216 G HA3 0.083 4.812 3.960 1.282 0.000 0.238 216 G C 0.689 175.649 174.900 0.100 0.000 1.022 216 G CA -0.095 45.088 45.100 0.138 0.000 0.880 216 G HN 0.659 nan 8.290 nan 0.000 0.533 217 N N 1.048 119.784 118.700 0.060 0.000 2.383 217 N HA 0.069 5.579 4.740 1.282 0.000 0.192 217 N C 0.317 175.812 175.510 -0.026 0.000 1.141 217 N CA 0.317 53.384 53.050 0.028 0.000 0.851 217 N CB 0.654 39.168 38.487 0.045 0.000 0.976 217 N HN 0.089 nan 8.380 nan 0.000 0.465 218 S N -0.306 115.409 115.700 0.025 0.000 3.025 218 S HA 0.394 5.633 4.470 1.282 0.000 0.251 218 S C 0.439 175.272 174.600 0.389 0.000 0.954 218 S CA -0.217 58.052 58.200 0.113 0.000 1.092 218 S CB 1.364 64.526 63.200 -0.063 0.000 1.079 218 S HN 0.532 nan 8.310 nan 0.000 0.543 219 G N 1.939 110.892 108.800 0.254 0.000 2.757 219 G HA2 -0.134 4.596 3.960 1.282 0.000 0.638 219 G HA3 -0.134 4.596 3.960 1.282 0.000 0.638 219 G C -0.792 174.244 174.900 0.226 0.000 1.344 219 G CA -0.940 44.266 45.100 0.176 0.000 0.855 219 G HN 0.392 nan 8.290 nan 0.000 0.537 220 F N 0.786 120.743 119.950 0.011 0.000 2.445 220 F HA 0.744 6.037 4.527 1.276 0.000 0.359 220 F C 0.539 176.442 175.800 0.172 0.000 1.101 220 F CA -0.981 57.040 58.000 0.034 0.000 1.177 220 F CB 0.283 39.245 39.000 -0.063 0.000 1.110 220 F HN 0.443 nan 8.300 nan 0.000 0.522 221 I N 7.254 127.537 120.570 -0.478 0.000 2.512 221 I HA 0.271 5.211 4.170 1.282 0.000 0.287 221 I C -1.035 174.805 176.117 -0.462 0.000 1.069 221 I CA -0.963 60.088 61.300 -0.415 0.000 1.056 221 I CB 1.909 39.746 38.000 -0.272 0.000 1.229 221 I HN 0.207 nan 8.210 nan 0.000 0.429 222 V N 7.215 126.901 119.914 -0.381 0.000 2.743 222 V HA 0.411 5.300 4.120 1.282 0.000 0.301 222 V C -1.957 174.194 176.094 0.094 0.000 1.057 222 V CA -1.510 60.711 62.300 -0.132 0.000 1.006 222 V CB 1.300 33.068 31.823 -0.091 0.000 1.024 222 V HN 0.571 nan 8.190 nan 0.000 0.473 223 P HA 0.242 nan 4.420 nan 0.000 0.278 223 P C -0.976 176.371 177.300 0.079 0.000 1.238 223 P CA -0.468 62.759 63.100 0.212 0.000 0.794 223 P CB 0.838 32.765 31.700 0.379 0.000 0.955 224 D N 0.592 120.990 120.400 -0.003 0.000 2.357 224 D HA 0.176 5.586 4.640 1.282 0.000 0.242 224 D C 1.629 177.944 176.300 0.026 0.000 1.153 224 D CA 0.015 54.016 54.000 0.001 0.000 0.918 224 D CB 0.359 41.128 40.800 -0.052 0.000 1.181 224 D HN 0.379 nan 8.370 nan 0.000 0.435 225 A N 2.026 124.844 122.820 -0.003 0.000 1.883 225 A HA -0.249 4.841 4.320 1.282 0.000 0.269 225 A C 1.648 179.236 177.584 0.006 0.000 2.559 225 A CA 2.776 54.804 52.037 -0.015 0.000 0.908 225 A CB -1.314 17.680 19.000 -0.010 0.000 0.807 225 A HN 0.655 nan 8.150 nan 0.000 0.505 226 G N -3.337 105.488 108.800 0.042 0.000 3.936 226 G HA2 0.390 5.119 3.960 1.282 0.000 0.296 226 G HA3 0.390 5.119 3.960 1.282 0.000 0.296 226 G C 0.564 175.538 174.900 0.123 0.000 1.121 226 G CA 0.655 45.790 45.100 0.059 0.000 0.899 226 G HN 0.412 nan 8.290 nan 0.000 0.542 227 F N 1.510 121.432 119.950 -0.047 0.000 2.031 227 F HA -0.028 5.269 4.527 1.283 0.000 0.295 227 F C 2.286 178.080 175.800 -0.010 0.000 1.133 227 F CA 1.273 59.232 58.000 -0.068 0.000 1.188 227 F CB -0.326 38.579 39.000 -0.157 0.000 0.974 227 F HN 0.115 nan 8.300 nan 0.000 0.473 228 L N -0.199 120.935 121.223 -0.149 0.000 2.083 228 L HA -0.202 4.908 4.340 1.282 0.000 0.209 228 L C 2.295 179.146 176.870 -0.031 0.000 1.083 228 L CA 1.621 56.363 54.840 -0.163 0.000 0.752 228 L CB -0.888 41.227 42.059 0.093 0.000 0.899 228 L HN 0.134 nan 8.230 nan 0.000 0.433 229 E N 0.445 120.655 120.200 0.017 0.000 2.110 229 E HA -0.143 4.976 4.350 1.282 0.000 0.193 229 E C 2.240 178.842 176.600 0.003 0.000 0.988 229 E CA 1.229 57.645 56.400 0.026 0.000 0.804 229 E CB -0.398 29.323 29.700 0.034 0.000 0.745 229 E HN 0.470 nan 8.360 nan 0.000 0.458 230 G N 0.618 109.415 108.800 -0.005 0.000 2.421 230 G HA2 -0.240 4.489 3.960 1.282 0.000 0.216 230 G HA3 -0.240 4.489 3.960 1.282 0.000 0.216 230 G C 1.520 176.405 174.900 -0.024 0.000 1.171 230 G CA 0.643 45.745 45.100 0.004 0.000 0.775 230 G HN 0.142 nan 8.290 nan 0.000 0.543 231 L N 0.087 121.259 121.223 -0.086 0.000 2.043 231 L HA -0.149 4.961 4.340 1.282 0.000 0.212 231 L C 2.952 179.816 176.870 -0.011 0.000 1.075 231 L CA 1.491 56.296 54.840 -0.060 0.000 0.752 231 L CB -0.386 41.586 42.059 -0.144 0.000 0.891 231 L HN 0.176 nan 8.230 nan 0.000 0.432 232 R N 0.705 121.202 120.500 -0.004 0.000 2.073 232 R HA -0.209 4.901 4.340 1.282 0.000 0.234 232 R C 2.077 178.364 176.300 -0.022 0.000 1.134 232 R CA 1.989 58.084 56.100 -0.008 0.000 0.952 232 R CB -0.665 29.631 30.300 -0.007 0.000 0.850 232 R HN 0.449 nan 8.270 nan 0.000 0.433 233 E N -0.044 120.143 120.200 -0.021 0.000 2.047 233 E HA -0.159 4.961 4.350 1.282 0.000 0.191 233 E C 2.094 178.667 176.600 -0.043 0.000 0.987 233 E CA 1.368 57.753 56.400 -0.025 0.000 0.799 233 E CB -0.254 29.437 29.700 -0.015 0.000 0.752 233 E HN 0.485 nan 8.360 nan 0.000 0.449 234 I N 1.321 121.851 120.570 -0.066 0.000 2.163 234 I HA -0.276 4.664 4.170 1.282 0.000 0.243 234 I C 2.500 178.462 176.117 -0.258 0.000 1.085 234 I CA 2.156 63.367 61.300 -0.148 0.000 1.347 234 I CB -0.429 37.464 38.000 -0.178 0.000 1.044 234 I HN 0.244 nan 8.210 nan 0.000 0.408 235 T N -0.240 114.193 114.554 -0.202 0.000 2.788 235 T HA -0.198 4.921 4.350 1.282 0.000 0.268 235 T C 2.012 176.683 174.700 -0.048 0.000 1.044 235 T CA 1.406 63.420 62.100 -0.143 0.000 1.139 235 T CB -0.906 67.974 68.868 0.021 0.000 0.867 235 T HN 0.409 nan 8.240 nan 0.000 0.454 236 L N 0.830 122.033 121.223 -0.033 0.000 2.042 236 L HA -0.107 5.003 4.340 1.282 0.000 0.210 236 L C 3.000 179.861 176.870 -0.014 0.000 1.076 236 L CA 1.786 56.617 54.840 -0.014 0.000 0.749 236 L CB -0.470 41.577 42.059 -0.021 0.000 0.893 236 L HN 0.397 nan 8.230 nan 0.000 0.432 237 E N -1.190 118.997 120.200 -0.021 0.000 2.268 237 E HA -0.191 4.929 4.350 1.282 0.000 0.195 237 E C 1.110 177.618 176.600 -0.153 0.000 0.995 237 E CA 0.800 57.156 56.400 -0.073 0.000 0.836 237 E CB 0.031 29.671 29.700 -0.099 0.000 0.763 237 E HN 0.620 nan 8.360 nan 0.000 0.491 238 H N 0.075 119.037 119.070 -0.180 0.000 2.520 238 H HA 0.109 5.434 4.556 1.283 0.000 0.284 238 H C -0.562 174.758 175.328 -0.014 0.000 1.037 238 H CA -0.291 55.691 56.048 -0.110 0.000 1.168 238 H CB 0.295 29.942 29.762 -0.192 0.000 1.497 238 H HN -0.019 nan 8.280 nan 0.000 0.547 239 D N 0.293 120.740 120.400 0.078 0.000 2.689 239 D HA -0.155 5.255 4.640 1.282 0.000 0.237 239 D C -0.148 176.227 176.300 0.125 0.000 1.148 239 D CA 0.962 55.009 54.000 0.078 0.000 0.656 239 D CB -1.099 39.731 40.800 0.049 0.000 1.050 239 D HN 0.542 nan 8.370 nan 0.000 0.426 240 A N 0.143 123.047 122.820 0.140 0.000 2.356 240 A HA 0.668 5.758 4.320 1.282 0.000 0.323 240 A C -0.198 177.465 177.584 0.131 0.000 1.119 240 A CA -0.665 51.480 52.037 0.180 0.000 0.790 240 A CB 1.318 20.507 19.000 0.315 0.000 1.273 240 A HN 0.093 nan 8.150 nan 0.000 0.452 241 L N 1.251 122.549 121.223 0.124 0.000 2.350 241 L HA 0.396 5.505 4.340 1.282 0.000 0.275 241 L C 0.076 176.982 176.870 0.059 0.000 1.099 241 L CA -0.096 54.785 54.840 0.070 0.000 0.808 241 L CB 0.941 43.031 42.059 0.052 0.000 1.149 241 L HN 0.651 nan 8.230 nan 0.000 0.442 242 L N 3.885 125.117 121.223 0.016 0.000 2.296 242 L HA 0.592 5.701 4.340 1.282 0.000 0.286 242 L C -1.074 175.797 176.870 0.002 0.000 1.023 242 L CA -0.521 54.339 54.840 0.034 0.000 0.812 242 L CB 1.638 43.691 42.059 -0.010 0.000 1.223 242 L HN 0.290 nan 8.230 nan 0.000 0.421 243 V N 4.837 124.813 119.914 0.104 0.000 2.540 243 V HA 0.435 5.325 4.120 1.282 0.000 0.302 243 V C -0.623 175.683 176.094 0.354 0.000 1.035 243 V CA -0.613 61.748 62.300 0.103 0.000 0.873 243 V CB 1.865 33.701 31.823 0.021 0.000 0.992 243 V HN 0.412 nan 8.190 nan 0.000 0.428 244 F N 2.541 122.490 119.950 -0.003 0.000 2.404 244 F HA 0.412 5.710 4.527 1.285 0.000 0.354 244 F C 0.391 176.205 175.800 0.023 0.000 1.122 244 F CA -1.646 56.371 58.000 0.029 0.000 1.080 244 F CB 1.341 40.351 39.000 0.016 0.000 1.131 244 F HN 0.504 nan 8.300 nan 0.000 0.471 245 D N 3.642 124.160 120.400 0.196 0.000 2.441 245 D HA 0.097 5.506 4.640 1.282 0.000 0.221 245 D C 0.064 176.454 176.300 0.149 0.000 1.156 245 D CA 0.148 54.242 54.000 0.156 0.000 0.896 245 D CB 0.337 41.285 40.800 0.246 0.000 1.028 245 D HN 0.599 nan 8.370 nan 0.000 0.509 246 E N 2.870 123.142 120.200 0.120 0.000 2.651 246 E HA 0.069 5.188 4.350 1.282 0.000 0.213 246 E C 1.446 178.099 176.600 0.087 0.000 1.028 246 E CA -0.173 56.277 56.400 0.084 0.000 1.183 246 E CB 1.036 30.758 29.700 0.038 0.000 1.188 246 E HN 0.295 nan 8.360 nan 0.000 0.444 247 V N 0.754 120.740 119.914 0.121 0.000 2.407 247 V HA -0.276 4.613 4.120 1.282 0.000 0.248 247 V C 2.171 178.354 176.094 0.148 0.000 1.055 247 V CA 1.841 64.224 62.300 0.137 0.000 1.049 247 V CB -0.237 31.674 31.823 0.146 0.000 0.662 247 V HN 0.424 nan 8.190 nan 0.000 0.455 248 M N -0.011 119.687 119.600 0.162 0.000 2.429 248 M HA -0.080 5.169 4.480 1.282 0.000 0.265 248 M C 2.299 178.706 176.300 0.178 0.000 1.120 248 M CA 1.741 57.153 55.300 0.186 0.000 1.173 248 M CB 0.021 32.777 32.600 0.261 0.000 1.343 248 M HN 0.527 nan 8.290 nan 0.000 0.464 249 T N -1.620 113.021 114.554 0.145 0.000 2.985 249 T HA 0.117 5.236 4.350 1.282 0.000 0.266 249 T C 1.179 175.905 174.700 0.044 0.000 1.076 249 T CA 0.472 62.639 62.100 0.112 0.000 1.135 249 T CB -1.219 67.687 68.868 0.063 0.000 0.890 249 T HN 0.425 nan 8.240 nan 0.000 0.480 250 G N 0.527 109.321 108.800 -0.010 0.000 2.272 250 G HA2 0.347 5.076 3.960 1.282 0.000 0.247 250 G HA3 0.347 5.076 3.960 1.282 0.000 0.247 250 G C -0.077 174.768 174.900 -0.092 0.000 1.272 250 G CA -0.493 44.479 45.100 -0.213 0.000 0.921 250 G HN 0.341 nan 8.290 nan 0.000 0.495 251 F N -0.635 119.331 119.950 0.027 0.000 2.825 251 F HA -0.242 5.054 4.527 1.281 0.000 0.358 251 F C 1.835 177.811 175.800 0.293 0.000 0.639 251 F CA 1.474 59.539 58.000 0.109 0.000 1.153 251 F CB -1.244 37.796 39.000 0.067 0.000 1.610 251 F HN 0.600 nan 8.300 nan 0.000 0.305 252 R N -0.021 120.677 120.500 0.331 0.000 2.144 252 R HA 0.251 5.361 4.340 1.282 0.000 0.195 252 R C 1.976 178.483 176.300 0.345 0.000 1.077 252 R CA 0.408 56.732 56.100 0.373 0.000 1.120 252 R CB 0.086 30.544 30.300 0.264 0.000 1.060 252 R HN 0.154 nan 8.270 nan 0.000 0.520 253 I N 1.433 122.106 120.570 0.172 0.000 2.394 253 I HA 0.055 4.994 4.170 1.282 0.000 0.251 253 I C 0.918 177.032 176.117 -0.006 0.000 1.136 253 I CA 1.125 62.482 61.300 0.095 0.000 1.425 253 I CB -0.668 37.323 38.000 -0.015 0.000 1.079 253 I HN 0.316 nan 8.210 nan 0.000 0.425 254 A N -2.190 120.537 122.820 -0.155 0.000 2.566 254 A HA 0.302 5.391 4.320 1.282 0.000 0.290 254 A C 0.088 177.394 177.584 -0.464 0.000 1.071 254 A CA -0.545 51.179 52.037 -0.521 0.000 0.658 254 A CB -0.202 18.622 19.000 -0.293 0.000 1.285 254 A HN 0.035 nan 8.150 nan 0.000 0.427 255 Y N 0.701 120.601 120.300 -0.668 0.000 2.224 255 Y HA 0.053 5.373 4.550 1.282 0.000 0.289 255 Y C 1.981 177.796 175.900 -0.142 0.000 1.146 255 Y CA 2.959 60.969 58.100 -0.150 0.000 1.182 255 Y CB 0.038 38.487 38.460 -0.018 0.000 0.983 255 Y HN 0.719 nan 8.280 nan 0.000 0.524 256 G N -0.738 107.976 108.800 -0.144 0.000 3.523 256 G HA2 0.416 5.146 3.960 1.282 0.000 0.270 256 G HA3 0.416 5.146 3.960 1.282 0.000 0.270 256 G C 0.731 175.487 174.900 -0.240 0.000 1.134 256 G CA 0.242 45.212 45.100 -0.217 0.000 0.825 256 G HN 0.792 nan 8.290 nan 0.000 0.534 257 G N -0.402 108.235 108.800 -0.272 0.000 2.601 257 G HA2 -0.270 4.459 3.960 1.282 0.000 0.261 257 G HA3 -0.270 4.459 3.960 1.282 0.000 0.261 257 G C 1.115 175.908 174.900 -0.178 0.000 1.289 257 G CA -0.011 44.965 45.100 -0.208 0.000 0.920 257 G HN 0.610 nan 8.290 nan 0.000 0.571 258 V N 1.762 121.575 119.914 -0.168 0.000 2.343 258 V HA -0.258 4.632 4.120 1.282 0.000 0.247 258 V C 3.084 179.101 176.094 -0.128 0.000 1.051 258 V CA 3.242 65.363 62.300 -0.299 0.000 1.036 258 V CB -0.878 30.786 31.823 -0.266 0.000 0.654 258 V HN 0.880 nan 8.190 nan 0.000 0.451 259 Q N 0.640 120.488 119.800 0.081 0.000 2.181 259 Q HA -0.308 4.801 4.340 1.282 0.000 0.205 259 Q C 2.107 178.135 176.000 0.046 0.000 0.980 259 Q CA 2.327 58.215 55.803 0.141 0.000 0.862 259 Q CB -0.428 28.354 28.738 0.073 0.000 0.905 259 Q HN 0.789 nan 8.270 nan 0.000 0.429 260 E N 0.981 121.170 120.200 -0.019 0.000 2.051 260 E HA -0.175 4.945 4.350 1.282 0.000 0.189 260 E C 1.974 178.579 176.600 0.009 0.000 0.979 260 E CA 0.844 57.237 56.400 -0.011 0.000 0.803 260 E CB 0.128 29.804 29.700 -0.040 0.000 0.761 260 E HN 0.153 nan 8.360 nan 0.000 0.451 261 K N 0.042 120.403 120.400 -0.066 0.000 2.032 261 K HA -0.137 4.953 4.320 1.282 0.000 0.209 261 K C 1.288 178.043 176.600 0.258 0.000 1.048 261 K CA 1.538 57.796 56.287 -0.048 0.000 0.927 261 K CB -0.245 32.035 32.500 -0.367 0.000 0.712 261 K HN 0.176 nan 8.250 nan 0.000 0.441 262 F N -0.771 119.226 119.950 0.078 0.000 2.695 262 F HA 0.372 5.667 4.527 1.281 0.000 0.303 262 F C 1.316 177.161 175.800 0.075 0.000 1.091 262 F CA -0.107 57.942 58.000 0.082 0.000 1.300 262 F CB -0.098 38.961 39.000 0.100 0.000 1.071 262 F HN 0.262 nan 8.300 nan 0.000 0.578 263 G N 1.156 110.093 108.800 0.228 0.000 2.179 263 G HA2 -0.242 4.488 3.960 1.282 0.000 0.257 263 G HA3 -0.242 4.488 3.960 1.282 0.000 0.257 263 G C -0.125 174.846 174.900 0.118 0.000 1.010 263 G CA 0.368 45.551 45.100 0.137 0.000 0.736 263 G HN 0.181 nan 8.290 nan 0.000 0.513 264 V N 0.658 120.669 119.914 0.161 0.000 2.417 264 V HA 0.640 5.530 4.120 1.282 0.000 0.291 264 V C 0.400 176.483 176.094 -0.019 0.000 1.024 264 V CA -0.251 62.118 62.300 0.114 0.000 0.861 264 V CB 1.886 33.852 31.823 0.238 0.000 0.985 264 V HN 0.277 nan 8.190 nan 0.000 0.436 265 T N 7.537 122.014 114.554 -0.129 0.000 2.770 265 T HA 0.415 5.534 4.350 1.282 0.000 0.297 265 T C -2.302 172.159 174.700 -0.399 0.000 0.997 265 T CA -0.959 60.993 62.100 -0.247 0.000 0.949 265 T CB 1.543 70.328 68.868 -0.139 0.000 0.941 265 T HN 0.539 nan 8.240 nan 0.000 0.457 266 P HA 0.328 nan 4.420 nan 0.000 0.277 266 P C -0.027 177.085 177.300 -0.313 0.000 1.271 266 P CA -0.401 62.323 63.100 -0.626 0.000 0.795 266 P CB 1.248 32.387 31.700 -0.935 0.000 1.101 267 D N -0.966 119.304 120.400 -0.216 0.000 2.305 267 D HA 0.106 5.516 4.640 1.282 0.000 0.206 267 D C 0.375 176.582 176.300 -0.154 0.000 0.974 267 D CA 1.128 55.032 54.000 -0.161 0.000 0.871 267 D CB 0.214 40.939 40.800 -0.124 0.000 0.947 267 D HN 0.091 nan 8.370 nan 0.000 0.516 268 L N -0.489 120.651 121.223 -0.139 0.000 2.568 268 L HA 0.366 5.476 4.340 1.282 0.000 0.257 268 L C -0.154 176.679 176.870 -0.063 0.000 1.024 268 L CA -0.664 54.120 54.840 -0.092 0.000 0.854 268 L CB 1.807 43.829 42.059 -0.062 0.000 1.460 268 L HN -0.124 nan 8.230 nan 0.000 0.409 269 T N -1.856 112.685 114.554 -0.022 0.000 2.868 269 T HA 0.846 5.966 4.350 1.282 0.000 0.306 269 T C -0.734 173.993 174.700 0.045 0.000 1.224 269 T CA -0.121 61.995 62.100 0.028 0.000 1.012 269 T CB 2.023 70.900 68.868 0.015 0.000 1.221 269 T HN 0.813 nan 8.240 nan 0.000 0.499 270 T N 0.965 115.556 114.554 0.063 0.000 2.887 270 T HA 0.798 5.917 4.350 1.282 0.000 0.288 270 T C -0.554 174.193 174.700 0.079 0.000 1.021 270 T CA -0.823 61.322 62.100 0.075 0.000 1.000 270 T CB 1.103 69.995 68.868 0.040 0.000 1.034 270 T HN 0.710 nan 8.240 nan 0.000 0.467 271 L N 1.023 122.306 121.223 0.100 0.000 2.257 271 L HA 0.972 6.081 4.340 1.282 0.000 0.257 271 L C 0.684 177.647 176.870 0.155 0.000 1.033 271 L CA -0.958 53.958 54.840 0.127 0.000 0.835 271 L CB 2.112 44.268 42.059 0.163 0.000 1.398 271 L HN 1.125 nan 8.230 nan 0.000 0.429 272 G N -1.221 107.688 108.800 0.183 0.000 2.364 272 G HA2 0.272 5.001 3.960 1.282 0.000 0.286 272 G HA3 0.272 5.001 3.960 1.282 0.000 0.286 272 G C -0.698 174.298 174.900 0.161 0.000 1.241 272 G CA -0.043 45.155 45.100 0.162 0.000 0.887 272 G HN 0.519 nan 8.290 nan 0.000 0.484 273 K N -1.208 119.270 120.400 0.129 0.000 7.614 273 K HA -0.330 4.760 4.320 1.282 0.000 0.367 273 K C 2.100 178.749 176.600 0.082 0.000 0.578 273 K CA 2.401 58.750 56.287 0.103 0.000 1.269 273 K CB -1.327 31.230 32.500 0.095 0.000 0.795 273 K HN 0.368 nan 8.250 nan 0.000 0.991 274 I N 1.051 121.679 120.570 0.096 0.000 2.361 274 I HA -0.206 4.733 4.170 1.282 0.000 0.251 274 I C 2.470 178.569 176.117 -0.029 0.000 1.133 274 I CA 1.131 62.462 61.300 0.053 0.000 1.413 274 I CB -0.144 37.935 38.000 0.132 0.000 1.073 274 I HN 0.349 nan 8.210 nan 0.000 0.424 275 I N 0.560 121.139 120.570 0.016 0.000 2.700 275 I HA -0.185 4.754 4.170 1.282 0.000 0.261 275 I C 1.936 178.017 176.117 -0.060 0.000 1.219 275 I CA 1.344 62.597 61.300 -0.078 0.000 1.463 275 I CB -0.113 37.956 38.000 0.116 0.000 1.092 275 I HN 0.208 nan 8.210 nan 0.000 0.452 276 G N -0.652 108.138 108.800 -0.017 0.000 3.159 276 G HA2 0.159 4.888 3.960 1.282 0.000 0.232 276 G HA3 0.159 4.888 3.960 1.282 0.000 0.232 276 G C 1.195 176.074 174.900 -0.036 0.000 1.116 276 G CA 0.340 45.423 45.100 -0.028 0.000 0.767 276 G HN 0.524 nan 8.290 nan 0.000 0.547 277 G N -0.216 108.560 108.800 -0.041 0.000 2.337 277 G HA2 0.168 4.898 3.960 1.282 0.000 0.290 277 G HA3 0.168 4.898 3.960 1.282 0.000 0.290 277 G C 1.169 176.069 174.900 -0.001 0.000 1.003 277 G CA 1.329 46.407 45.100 -0.036 0.000 0.825 277 G HN 1.800 nan 8.290 nan 0.000 0.509 278 G N -2.967 105.846 108.800 0.023 0.000 2.260 278 G HA2 0.070 4.799 3.960 1.282 0.000 0.179 278 G HA3 0.070 4.799 3.960 1.282 0.000 0.179 278 G C 0.031 174.959 174.900 0.046 0.000 1.002 278 G CA 0.235 45.365 45.100 0.051 0.000 0.677 278 G HN 1.067 nan 8.290 nan 0.000 0.486 279 L N 1.034 122.272 121.223 0.026 0.000 2.330 279 L HA 0.698 5.807 4.340 1.282 0.000 0.271 279 L C -2.213 174.675 176.870 0.029 0.000 1.013 279 L CA -2.296 52.556 54.840 0.019 0.000 0.816 279 L CB 1.525 43.579 42.059 -0.009 0.000 1.287 279 L HN -0.187 nan 8.230 nan 0.000 0.435 280 P HA 0.223 nan 4.420 nan 0.000 0.268 280 P C -1.346 175.979 177.300 0.042 0.000 1.282 280 P CA 0.224 63.352 63.100 0.046 0.000 0.880 280 P CB 0.284 32.011 31.700 0.044 0.000 0.971 281 V N 2.793 122.742 119.914 0.059 0.000 3.048 281 V HA 0.855 5.744 4.120 1.282 0.000 0.303 281 V C 0.298 176.462 176.094 0.117 0.000 1.214 281 V CA -0.607 61.737 62.300 0.073 0.000 0.984 281 V CB 2.454 34.300 31.823 0.039 0.000 1.054 281 V HN 0.579 nan 8.190 nan 0.000 0.430 282 G N 0.904 109.798 108.800 0.157 0.000 2.727 282 G HA2 1.039 5.769 3.960 1.282 0.000 0.289 282 G HA3 1.039 5.769 3.960 1.282 0.000 0.289 282 G C -1.300 173.729 174.900 0.214 0.000 1.418 282 G CA -0.175 45.027 45.100 0.171 0.000 0.818 282 G HN 1.578 nan 8.290 nan 0.000 0.486 283 A N -1.036 121.888 122.820 0.173 0.000 2.597 283 A HA 0.787 5.877 4.320 1.282 0.000 0.292 283 A C -1.802 175.847 177.584 0.109 0.000 1.057 283 A CA -0.583 51.494 52.037 0.066 0.000 0.674 283 A CB 1.086 20.081 19.000 -0.008 0.000 1.278 283 A HN 2.237 nan 8.150 nan 0.000 0.416 284 Y N -0.923 119.301 120.300 -0.125 0.000 2.479 284 Y HA 0.863 6.183 4.550 1.282 0.000 0.338 284 Y C -0.036 175.772 175.900 -0.153 0.000 1.055 284 Y CA -0.474 57.557 58.100 -0.115 0.000 1.023 284 Y CB 1.116 39.514 38.460 -0.102 0.000 1.287 284 Y HN 1.618 nan 8.280 nan 0.000 0.447 285 G N 0.065 108.808 108.800 -0.095 0.000 2.663 285 G HA2 0.766 5.495 3.960 1.282 0.000 0.299 285 G HA3 0.766 5.495 3.960 1.282 0.000 0.299 285 G C -0.772 174.070 174.900 -0.097 0.000 1.372 285 G CA -0.449 44.548 45.100 -0.171 0.000 0.781 285 G HN 1.659 nan 8.290 nan 0.000 0.491 286 G N -1.111 107.617 108.800 -0.121 0.000 2.455 286 G HA2 0.362 5.091 3.960 1.282 0.000 0.223 286 G HA3 0.362 5.091 3.960 1.282 0.000 0.223 286 G C -1.127 173.697 174.900 -0.127 0.000 1.226 286 G CA -0.830 44.198 45.100 -0.119 0.000 0.948 286 G HN 0.622 nan 8.290 nan 0.000 0.478 287 K N 0.744 121.059 120.400 -0.142 0.000 2.489 287 K HA 0.154 5.244 4.320 1.282 0.000 0.278 287 K C 1.535 178.055 176.600 -0.134 0.000 1.000 287 K CA -0.127 56.078 56.287 -0.136 0.000 1.012 287 K CB 1.200 33.606 32.500 -0.157 0.000 0.903 287 K HN 0.525 nan 8.250 nan 0.000 0.485 288 R N 2.474 122.916 120.500 -0.097 0.000 2.094 288 R HA -0.203 4.907 4.340 1.282 0.000 0.239 288 R C 1.766 178.023 176.300 -0.071 0.000 1.137 288 R CA 2.087 58.141 56.100 -0.077 0.000 0.943 288 R CB -0.000 30.269 30.300 -0.051 0.000 0.850 288 R HN 0.734 nan 8.270 nan 0.000 0.433 289 E N 0.364 120.529 120.200 -0.060 0.000 2.273 289 E HA -0.216 4.904 4.350 1.282 0.000 0.198 289 E C 1.883 178.455 176.600 -0.047 0.000 1.002 289 E CA 1.378 57.770 56.400 -0.014 0.000 0.828 289 E CB -0.338 29.388 29.700 0.044 0.000 0.747 289 E HN 0.536 nan 8.360 nan 0.000 0.491 290 I N 0.017 120.448 120.570 -0.231 0.000 2.628 290 I HA -0.081 4.858 4.170 1.282 0.000 0.255 290 I C 2.414 178.451 176.117 -0.134 0.000 1.119 290 I CA 0.340 61.419 61.300 -0.369 0.000 1.448 290 I CB -0.248 37.377 38.000 -0.626 0.000 1.133 290 I HN -0.054 nan 8.210 nan 0.000 0.438 291 M N 0.364 119.896 119.600 -0.113 0.000 2.374 291 M HA -0.158 5.091 4.480 1.282 0.000 0.264 291 M C 2.034 178.310 176.300 -0.040 0.000 1.067 291 M CA 1.355 56.610 55.300 -0.074 0.000 1.103 291 M CB -1.104 31.428 32.600 -0.114 0.000 1.402 291 M HN 0.182 nan 8.290 nan 0.000 0.444 292 Q N 0.314 120.098 119.800 -0.025 0.000 2.439 292 Q HA -0.041 5.068 4.340 1.282 0.000 0.211 292 Q C 1.463 177.479 176.000 0.026 0.000 0.978 292 Q CA 0.912 56.715 55.803 0.001 0.000 0.897 292 Q CB -0.360 28.386 28.738 0.014 0.000 0.956 292 Q HN 0.389 nan 8.270 nan 0.000 0.483 293 L N -1.368 119.881 121.223 0.043 0.000 2.558 293 L HA 0.088 5.198 4.340 1.282 0.000 0.225 293 L C -0.025 176.875 176.870 0.051 0.000 1.128 293 L CA 0.169 55.046 54.840 0.063 0.000 0.868 293 L CB 0.192 42.312 42.059 0.100 0.000 1.006 293 L HN -0.170 nan 8.230 nan 0.000 0.454 294 V N 0.867 120.801 119.914 0.034 0.000 2.488 294 V HA 0.459 5.348 4.120 1.282 0.000 0.277 294 V C 0.931 177.028 176.094 0.005 0.000 1.046 294 V CA -1.044 61.272 62.300 0.027 0.000 0.986 294 V CB 0.628 32.467 31.823 0.025 0.000 0.989 294 V HN 0.244 nan 8.190 nan 0.000 0.475 295 A N 8.044 130.865 122.820 0.002 0.000 2.520 295 A HA 0.298 5.387 4.320 1.282 0.000 0.235 295 A C -0.484 177.083 177.584 -0.028 0.000 1.065 295 A CA -0.508 51.535 52.037 0.010 0.000 0.764 295 A CB -0.142 18.877 19.000 0.032 0.000 1.002 295 A HN 0.802 nan 8.150 nan 0.000 0.502 296 P HA 0.058 nan 4.420 nan 0.000 0.249 296 P C 0.911 178.230 177.300 0.032 0.000 1.229 296 P CA 1.066 64.188 63.100 0.037 0.000 0.788 296 P CB 0.230 31.954 31.700 0.040 0.000 1.072 297 A N -0.188 122.641 122.820 0.016 0.000 2.168 297 A HA 0.374 5.464 4.320 1.282 0.000 0.215 297 A C 1.275 178.874 177.584 0.026 0.000 1.152 297 A CA 1.062 53.109 52.037 0.015 0.000 0.716 297 A CB -0.656 18.344 19.000 0.001 0.000 0.794 297 A HN 0.385 nan 8.150 nan 0.000 0.465 298 G N -2.101 106.720 108.800 0.036 0.000 2.788 298 G HA2 0.493 5.222 3.960 1.282 0.000 0.293 298 G HA3 0.493 5.222 3.960 1.282 0.000 0.293 298 G C -2.307 172.632 174.900 0.064 0.000 1.392 298 G CA -0.091 45.037 45.100 0.047 0.000 0.810 298 G HN -0.122 nan 8.290 nan 0.000 0.508 299 P HA 0.051 nan 4.420 nan 0.000 0.227 299 P C 0.899 178.258 177.300 0.100 0.000 1.161 299 P CA 0.369 63.515 63.100 0.076 0.000 0.788 299 P CB 0.408 32.141 31.700 0.054 0.000 0.822 300 M N 0.451 120.104 119.600 0.088 0.000 2.184 300 M HA 0.120 5.369 4.480 1.282 0.000 0.351 300 M C -0.863 175.509 176.300 0.119 0.000 1.395 300 M CA -0.499 54.856 55.300 0.093 0.000 1.117 300 M CB 0.114 32.751 32.600 0.062 0.000 1.708 300 M HN -0.177 nan 8.290 nan 0.000 0.468 301 Y N 4.766 125.075 120.300 0.016 0.000 2.304 301 Y HA 0.321 5.641 4.550 1.282 0.000 0.328 301 Y C -0.304 175.607 175.900 0.019 0.000 1.123 301 Y CA 0.369 58.480 58.100 0.018 0.000 1.218 301 Y CB 0.670 39.137 38.460 0.011 0.000 1.207 301 Y HN 0.607 nan 8.280 nan 0.000 0.495 302 Q N 4.417 123.833 119.800 -0.640 0.000 2.429 302 Q HA 0.602 5.711 4.340 1.282 0.000 0.247 302 Q C -2.212 173.496 176.000 -0.488 0.000 0.915 302 Q CA -0.332 55.257 55.803 -0.357 0.000 0.971 302 Q CB 1.333 30.007 28.738 -0.106 0.000 1.468 302 Q HN 0.884 nan 8.270 nan 0.000 0.439 303 A N 1.493 124.120 122.820 -0.321 0.000 2.504 303 A HA 1.079 6.168 4.320 1.282 0.000 0.285 303 A C -0.680 176.885 177.584 -0.031 0.000 1.261 303 A CA -0.277 51.651 52.037 -0.180 0.000 0.741 303 A CB 1.961 20.896 19.000 -0.108 0.000 1.327 303 A HN 0.998 nan 8.150 nan 0.000 0.441 304 G N -1.360 107.445 108.800 0.009 0.000 2.139 304 G HA2 0.450 5.180 3.960 1.282 0.000 0.315 304 G HA3 0.450 5.180 3.960 1.282 0.000 0.315 304 G C 0.014 174.937 174.900 0.039 0.000 1.599 304 G CA 0.479 45.599 45.100 0.033 0.000 0.960 304 G HN 0.702 nan 8.290 nan 0.000 0.615 305 T N 2.105 116.684 114.554 0.043 0.000 2.684 305 T HA -0.121 4.998 4.350 1.282 0.000 0.267 305 T C 2.261 176.980 174.700 0.032 0.000 1.036 305 T CA 1.454 63.579 62.100 0.041 0.000 1.148 305 T CB -0.093 68.800 68.868 0.042 0.000 0.863 305 T HN 0.254 nan 8.240 nan 0.000 0.436 306 L N 1.134 122.372 121.223 0.026 0.000 2.592 306 L HA 0.220 5.330 4.340 1.282 0.000 0.227 306 L C 0.727 177.598 176.870 0.003 0.000 1.127 306 L CA -0.037 54.808 54.840 0.009 0.000 0.884 306 L CB -0.093 41.970 42.059 0.006 0.000 1.065 306 L HN 0.005 nan 8.230 nan 0.000 0.457 307 S N 0.444 116.159 115.700 0.025 0.000 2.552 307 S HA 0.304 5.543 4.470 1.282 0.000 0.289 307 S C 1.359 175.970 174.600 0.019 0.000 1.304 307 S CA 0.372 58.599 58.200 0.044 0.000 1.063 307 S CB 0.539 63.782 63.200 0.072 0.000 0.848 307 S HN 0.567 nan 8.310 nan 0.000 0.499 308 G N 2.753 111.546 108.800 -0.011 0.000 2.168 308 G HA2 -0.321 4.408 3.960 1.282 0.000 0.257 308 G HA3 -0.321 4.408 3.960 1.282 0.000 0.257 308 G C -0.117 174.681 174.900 -0.170 0.000 0.997 308 G CA 0.242 45.275 45.100 -0.111 0.000 0.708 308 G HN 1.030 nan 8.290 nan 0.000 0.520 309 N N 0.283 118.885 118.700 -0.164 0.000 2.454 309 N HA 0.410 5.919 4.740 1.282 0.000 0.254 309 N C -0.424 174.910 175.510 -0.294 0.000 1.228 309 N CA -0.749 52.161 53.050 -0.233 0.000 0.900 309 N CB 0.991 39.374 38.487 -0.173 0.000 1.089 309 N HN 0.125 nan 8.380 nan 0.000 0.449 310 P HA -0.232 nan 4.420 nan 0.000 0.216 310 P C 1.278 178.436 177.300 -0.237 0.000 1.150 310 P CA 1.204 64.084 63.100 -0.366 0.000 0.843 310 P CB 0.181 31.544 31.700 -0.562 0.000 0.787 311 L N -0.869 120.230 121.223 -0.207 0.000 2.056 311 L HA -0.135 4.974 4.340 1.282 0.000 0.207 311 L C 2.665 179.461 176.870 -0.124 0.000 1.078 311 L CA 1.884 56.644 54.840 -0.132 0.000 0.749 311 L CB -1.096 40.904 42.059 -0.099 0.000 0.901 311 L HN -0.012 nan 8.230 nan 0.000 0.433 312 A N -0.402 122.333 122.820 -0.142 0.000 1.873 312 A HA -0.218 4.871 4.320 1.282 0.000 0.215 312 A C 2.170 179.644 177.584 -0.184 0.000 1.186 312 A CA 1.401 53.356 52.037 -0.138 0.000 0.616 312 A CB -0.318 18.602 19.000 -0.134 0.000 0.823 312 A HN 0.294 nan 8.150 nan 0.000 0.442 313 M N -0.062 119.393 119.600 -0.242 0.000 2.159 313 M HA -0.096 5.154 4.480 1.282 0.000 0.263 313 M C 2.131 178.318 176.300 -0.188 0.000 1.063 313 M CA 1.960 57.093 55.300 -0.279 0.000 1.110 313 M CB -2.237 30.181 32.600 -0.304 0.000 1.374 313 M HN 0.417 nan 8.290 nan 0.000 0.411 314 T N 1.538 116.003 114.554 -0.149 0.000 2.643 314 T HA -0.080 5.040 4.350 1.282 0.000 0.264 314 T C 1.975 176.616 174.700 -0.099 0.000 1.045 314 T CA 1.950 63.986 62.100 -0.107 0.000 1.155 314 T CB -0.441 68.375 68.868 -0.087 0.000 0.863 314 T HN 0.498 nan 8.240 nan 0.000 0.420 315 A N 1.293 124.055 122.820 -0.096 0.000 1.940 315 A HA 0.066 5.155 4.320 1.282 0.000 0.219 315 A C 2.587 180.107 177.584 -0.106 0.000 1.176 315 A CA 1.991 53.977 52.037 -0.085 0.000 0.631 315 A CB -1.353 17.608 19.000 -0.065 0.000 0.814 315 A HN 0.530 nan 8.150 nan 0.000 0.446 316 G N -0.125 108.598 108.800 -0.129 0.000 2.404 316 G HA2 -0.137 4.593 3.960 1.282 0.000 0.215 316 G HA3 -0.137 4.592 3.960 1.282 0.000 0.215 316 G C 1.533 176.342 174.900 -0.152 0.000 1.174 316 G CA 1.036 46.044 45.100 -0.153 0.000 0.780 316 G HN 0.453 nan 8.290 nan 0.000 0.537 317 I N 0.294 120.787 120.570 -0.128 0.000 2.127 317 I HA -0.148 4.792 4.170 1.282 0.000 0.241 317 I C 2.714 178.781 176.117 -0.084 0.000 1.075 317 I CA 1.331 62.575 61.300 -0.093 0.000 1.334 317 I CB -0.065 37.889 38.000 -0.077 0.000 1.040 317 I HN 0.036 nan 8.210 nan 0.000 0.405 318 K N 0.648 120.993 120.400 -0.092 0.000 2.097 318 K HA -0.127 4.963 4.320 1.282 0.000 0.206 318 K C 2.017 178.541 176.600 -0.126 0.000 1.049 318 K CA 1.767 57.995 56.287 -0.098 0.000 0.933 318 K CB -0.701 31.743 32.500 -0.094 0.000 0.717 318 K HN 0.226 nan 8.250 nan 0.000 0.442 319 T N 1.206 115.680 114.554 -0.134 0.000 2.821 319 T HA -0.019 5.101 4.350 1.282 0.000 0.267 319 T C 1.613 176.244 174.700 -0.114 0.000 1.046 319 T CA 1.026 63.039 62.100 -0.145 0.000 1.139 319 T CB -0.036 68.744 68.868 -0.146 0.000 0.871 319 T HN 0.099 nan 8.240 nan 0.000 0.454 320 L N 0.743 121.898 121.223 -0.114 0.000 2.156 320 L HA -0.016 5.093 4.340 1.282 0.000 0.208 320 L C 2.612 179.528 176.870 0.076 0.000 1.095 320 L CA 1.357 56.191 54.840 -0.011 0.000 0.770 320 L CB -0.636 41.391 42.059 -0.053 0.000 0.914 320 L HN 0.392 nan 8.230 nan 0.000 0.439 321 E N 0.404 120.605 120.200 0.001 0.000 2.077 321 E HA -0.211 4.909 4.350 1.282 0.000 0.193 321 E C 2.318 178.900 176.600 -0.029 0.000 0.989 321 E CA 0.980 57.376 56.400 -0.008 0.000 0.800 321 E CB -0.089 29.592 29.700 -0.032 0.000 0.746 321 E HN 0.468 nan 8.360 nan 0.000 0.452 322 L N 0.581 121.764 121.223 -0.066 0.000 2.201 322 L HA -0.143 4.967 4.340 1.282 0.000 0.212 322 L C 2.266 179.104 176.870 -0.054 0.000 1.105 322 L CA 0.646 55.429 54.840 -0.094 0.000 0.775 322 L CB -0.150 41.789 42.059 -0.201 0.000 0.913 322 L HN 0.158 nan 8.230 nan 0.000 0.440 323 L N -1.142 120.086 121.223 0.008 0.000 2.307 323 L HA -0.041 5.068 4.340 1.282 0.000 0.211 323 L C 2.469 179.372 176.870 0.057 0.000 1.099 323 L CA 0.436 55.313 54.840 0.062 0.000 0.816 323 L CB -0.238 41.977 42.059 0.259 0.000 0.952 323 L HN 0.127 nan 8.230 nan 0.000 0.455 324 R N -0.253 120.234 120.500 -0.023 0.000 2.280 324 R HA -0.035 5.074 4.340 1.282 0.000 0.207 324 R C 0.610 176.856 176.300 -0.090 0.000 1.043 324 R CA 0.170 56.162 56.100 -0.180 0.000 1.006 324 R CB 0.237 30.422 30.300 -0.192 0.000 0.885 324 R HN 0.268 nan 8.270 nan 0.000 0.467 325 Q N 0.653 120.424 119.800 -0.048 0.000 2.492 325 Q HA 0.107 5.216 4.340 1.282 0.000 0.238 325 Q C -2.184 173.805 176.000 -0.019 0.000 1.045 325 Q CA -1.655 54.127 55.803 -0.035 0.000 0.934 325 Q CB -0.155 28.561 28.738 -0.036 0.000 1.276 325 Q HN 0.018 nan 8.270 nan 0.000 0.521 326 P HA 0.061 nan 4.420 nan 0.000 0.268 326 P C 0.075 177.388 177.300 0.021 0.000 1.204 326 P CA 0.594 63.699 63.100 0.009 0.000 0.768 326 P CB 0.329 32.033 31.700 0.006 0.000 0.842 327 G N 2.091 110.923 108.800 0.054 0.000 2.323 327 G HA2 -0.286 4.444 3.960 1.282 0.000 0.292 327 G HA3 -0.286 4.444 3.960 1.282 0.000 0.292 327 G C 0.933 175.879 174.900 0.075 0.000 1.040 327 G CA 0.616 45.764 45.100 0.079 0.000 0.942 327 G HN 0.484 nan 8.290 nan 0.000 0.506 328 T N -0.719 113.859 114.554 0.041 0.000 2.706 328 T HA 0.003 5.122 4.350 1.282 0.000 0.255 328 T C 1.971 176.597 174.700 -0.125 0.000 1.048 328 T CA 1.858 63.902 62.100 -0.093 0.000 1.153 328 T CB -0.163 68.558 68.868 -0.245 0.000 0.865 328 T HN 0.430 nan 8.240 nan 0.000 0.414 329 Y N 1.439 121.817 120.300 0.130 0.000 2.439 329 Y HA 0.035 5.354 4.550 1.281 0.000 0.292 329 Y C 2.463 178.433 175.900 0.116 0.000 1.130 329 Y CA 0.546 58.724 58.100 0.130 0.000 1.254 329 Y CB -0.260 38.274 38.460 0.123 0.000 1.000 329 Y HN 0.222 nan 8.280 nan 0.000 0.554 330 E N -0.943 119.391 120.200 0.223 0.000 2.106 330 E HA -0.198 4.921 4.350 1.282 0.000 0.192 330 E C 1.755 178.437 176.600 0.137 0.000 0.984 330 E CA 1.052 57.550 56.400 0.162 0.000 0.806 330 E CB -0.435 29.349 29.700 0.141 0.000 0.750 330 E HN 0.570 nan 8.360 nan 0.000 0.458 331 Y N 0.582 120.901 120.300 0.032 0.000 2.242 331 Y HA -0.111 5.209 4.550 1.283 0.000 0.291 331 Y C 1.678 177.587 175.900 0.015 0.000 1.137 331 Y CA 1.253 59.362 58.100 0.014 0.000 1.181 331 Y CB -0.061 38.395 38.460 -0.007 0.000 0.989 331 Y HN -0.019 nan 8.280 nan 0.000 0.527 332 L N -0.087 121.180 121.223 0.074 0.000 2.017 332 L HA -0.233 4.877 4.340 1.282 0.000 0.208 332 L C 2.193 179.040 176.870 -0.039 0.000 1.073 332 L CA 1.999 56.845 54.840 0.011 0.000 0.745 332 L CB -0.652 41.458 42.059 0.084 0.000 0.894 332 L HN 0.223 nan 8.230 nan 0.000 0.432 333 D N -0.709 119.705 120.400 0.024 0.000 2.117 333 D HA -0.261 5.149 4.640 1.282 0.000 0.197 333 D C 2.237 178.504 176.300 -0.055 0.000 0.987 333 D CA 1.207 55.219 54.000 0.020 0.000 0.829 333 D CB 0.095 40.939 40.800 0.073 0.000 0.961 333 D HN 0.223 nan 8.370 nan 0.000 0.460 334 Q N 0.072 119.811 119.800 -0.101 0.000 2.020 334 Q HA -0.163 4.947 4.340 1.282 0.000 0.202 334 Q C 2.498 178.371 176.000 -0.212 0.000 0.982 334 Q CA 2.019 57.737 55.803 -0.141 0.000 0.838 334 Q CB -0.265 28.389 28.738 -0.140 0.000 0.899 334 Q HN 0.609 nan 8.270 nan 0.000 0.423 335 I N -1.632 118.724 120.570 -0.357 0.000 2.315 335 I HA -0.145 4.795 4.170 1.282 0.000 0.248 335 I C 1.949 177.927 176.117 -0.232 0.000 1.117 335 I CA 1.513 62.621 61.300 -0.319 0.000 1.404 335 I CB -0.744 37.004 38.000 -0.420 0.000 1.071 335 I HN -0.003 nan 8.210 nan 0.000 0.419 336 T N 0.965 115.397 114.554 -0.204 0.000 2.821 336 T HA -0.147 4.973 4.350 1.282 0.000 0.267 336 T C 1.842 176.417 174.700 -0.209 0.000 1.046 336 T CA 1.837 63.814 62.100 -0.205 0.000 1.139 336 T CB -0.187 68.615 68.868 -0.109 0.000 0.871 336 T HN 0.366 nan 8.240 nan 0.000 0.454 337 K N 1.235 121.553 120.400 -0.137 0.000 2.057 337 K HA -0.086 5.003 4.320 1.282 0.000 0.207 337 K C 2.415 178.937 176.600 -0.130 0.000 1.049 337 K CA 1.183 57.408 56.287 -0.102 0.000 0.931 337 K CB -0.050 32.417 32.500 -0.055 0.000 0.714 337 K HN 0.184 nan 8.250 nan 0.000 0.440 338 R N 0.464 120.878 120.500 -0.143 0.000 2.073 338 R HA -0.081 5.028 4.340 1.282 0.000 0.234 338 R C 2.200 178.387 176.300 -0.188 0.000 1.134 338 R CA 1.410 57.426 56.100 -0.139 0.000 0.952 338 R CB -0.553 29.672 30.300 -0.126 0.000 0.850 338 R HN 0.277 nan 8.270 nan 0.000 0.433 339 L N 0.371 121.439 121.223 -0.258 0.000 2.046 339 L HA -0.127 4.982 4.340 1.282 0.000 0.208 339 L C 2.151 178.762 176.870 -0.431 0.000 1.077 339 L CA 2.193 56.810 54.840 -0.372 0.000 0.747 339 L CB -0.853 40.910 42.059 -0.493 0.000 0.896 339 L HN 0.433 nan 8.230 nan 0.000 0.432 340 S N -0.146 115.319 115.700 -0.392 0.000 2.343 340 S HA -0.191 5.048 4.470 1.282 0.000 0.219 340 S C 1.546 176.037 174.600 -0.182 0.000 1.033 340 S CA 1.601 59.622 58.200 -0.298 0.000 1.014 340 S CB -0.140 62.952 63.200 -0.180 0.000 0.915 340 S HN 0.492 nan 8.310 nan 0.000 0.435 341 D N 0.607 120.930 120.400 -0.128 0.000 2.158 341 D HA -0.051 5.358 4.640 1.282 0.000 0.197 341 D C 1.967 178.208 176.300 -0.098 0.000 0.995 341 D CA 1.289 55.241 54.000 -0.080 0.000 0.846 341 D CB -0.932 39.832 40.800 -0.060 0.000 0.941 341 D HN 0.534 nan 8.370 nan 0.000 0.456 342 G N 0.294 109.008 108.800 -0.144 0.000 2.408 342 G HA2 -0.151 4.578 3.960 1.282 0.000 0.217 342 G HA3 -0.151 4.578 3.960 1.282 0.000 0.217 342 G C 1.781 176.572 174.900 -0.182 0.000 1.150 342 G CA 0.132 45.145 45.100 -0.145 0.000 0.776 342 G HN 0.244 nan 8.290 nan 0.000 0.542 343 L N -0.083 120.969 121.223 -0.284 0.000 1.994 343 L HA -0.018 5.091 4.340 1.282 0.000 0.208 343 L C 2.949 179.649 176.870 -0.283 0.000 1.071 343 L CA 0.723 55.301 54.840 -0.435 0.000 0.745 343 L CB -0.433 41.163 42.059 -0.772 0.000 0.892 343 L HN 0.190 nan 8.230 nan 0.000 0.431 344 L N -0.465 120.689 121.223 -0.116 0.000 2.012 344 L HA -0.237 4.873 4.340 1.282 0.000 0.210 344 L C 2.908 179.806 176.870 0.046 0.000 1.073 344 L CA 1.308 56.194 54.840 0.077 0.000 0.748 344 L CB -0.854 41.259 42.059 0.090 0.000 0.891 344 L HN 0.266 nan 8.230 nan 0.000 0.431 345 A N 0.493 123.310 122.820 -0.005 0.000 1.883 345 A HA -0.218 4.872 4.320 1.282 0.000 0.217 345 A C 2.207 179.798 177.584 0.013 0.000 1.186 345 A CA 1.831 53.870 52.037 0.003 0.000 0.624 345 A CB -0.788 18.201 19.000 -0.019 0.000 0.822 345 A HN 0.386 nan 8.150 nan 0.000 0.444 346 I N -0.317 120.244 120.570 -0.015 0.000 2.286 346 I HA -0.289 4.651 4.170 1.282 0.000 0.248 346 I C 2.899 179.058 176.117 0.070 0.000 1.115 346 I CA 1.034 62.337 61.300 0.004 0.000 1.392 346 I CB -0.336 37.638 38.000 -0.042 0.000 1.065 346 I HN 0.375 nan 8.210 nan 0.000 0.418 347 A N -0.056 122.825 122.820 0.101 0.000 1.930 347 A HA -0.218 4.872 4.320 1.282 0.000 0.217 347 A C 2.217 179.926 177.584 0.207 0.000 1.175 347 A CA 1.361 53.534 52.037 0.228 0.000 0.627 347 A CB -0.400 18.798 19.000 0.330 0.000 0.815 347 A HN 0.307 nan 8.150 nan 0.000 0.443 348 Q N -0.003 119.875 119.800 0.130 0.000 2.119 348 Q HA -0.147 4.962 4.340 1.282 0.000 0.201 348 Q C 1.959 177.999 176.000 0.068 0.000 0.972 348 Q CA 1.832 57.689 55.803 0.089 0.000 0.847 348 Q CB -0.297 28.478 28.738 0.062 0.000 0.903 348 Q HN 0.936 nan 8.270 nan 0.000 0.433 349 E N -0.855 119.383 120.200 0.064 0.000 2.358 349 E HA -0.089 5.030 4.350 1.282 0.000 0.195 349 E C 0.903 177.537 176.600 0.056 0.000 1.010 349 E CA 1.416 57.843 56.400 0.046 0.000 0.856 349 E CB -0.034 29.685 29.700 0.032 0.000 0.795 349 E HN 0.324 nan 8.360 nan 0.000 0.504 350 T N -3.511 111.106 114.554 0.106 0.000 3.069 350 T HA 0.393 5.513 4.350 1.282 0.000 0.252 350 T C 1.419 176.127 174.700 0.013 0.000 1.053 350 T CA 0.099 62.275 62.100 0.127 0.000 0.964 350 T CB 0.704 69.739 68.868 0.280 0.000 1.005 350 T HN 0.376 nan 8.240 nan 0.000 0.532 351 G N 1.222 110.015 108.800 -0.011 0.000 2.132 351 G HA2 -0.201 4.529 3.960 1.282 0.000 0.234 351 G HA3 -0.201 4.529 3.960 1.282 0.000 0.234 351 G C -0.319 174.446 174.900 -0.226 0.000 0.989 351 G CA -0.202 44.820 45.100 -0.130 0.000 0.676 351 G HN 0.742 nan 8.290 nan 0.000 0.522 352 H N 0.462 119.565 119.070 0.054 0.000 2.467 352 H HA 0.667 5.996 4.556 1.289 0.000 0.326 352 H C 0.685 176.085 175.328 0.120 0.000 1.094 352 H CA 0.259 56.352 56.048 0.075 0.000 1.253 352 H CB 1.626 31.471 29.762 0.138 0.000 1.439 352 H HN 0.550 nan 8.280 nan 0.000 0.479 353 A N 2.615 125.552 122.820 0.195 0.000 2.450 353 A HA 0.635 5.724 4.320 1.282 0.000 0.255 353 A C -0.155 177.537 177.584 0.180 0.000 1.096 353 A CA 0.354 52.475 52.037 0.139 0.000 0.778 353 A CB -0.246 18.802 19.000 0.080 0.000 1.031 353 A HN 0.842 nan 8.150 nan 0.000 0.494 354 A N 1.129 123.993 122.820 0.073 0.000 2.594 354 A HA 0.629 5.719 4.320 1.282 0.000 0.296 354 A C -0.497 177.053 177.584 -0.057 0.000 1.056 354 A CA 0.038 52.016 52.037 -0.098 0.000 0.693 354 A CB 0.452 19.346 19.000 -0.176 0.000 1.278 354 A HN 2.419 nan 8.150 nan 0.000 0.408 355 C N -0.061 119.175 119.300 -0.106 0.000 2.994 355 C HA 1.101 6.330 4.460 1.282 0.000 0.304 355 C C 0.468 175.527 174.990 0.115 0.000 1.273 355 C CA 0.200 59.235 59.018 0.030 0.000 1.537 355 C CB 1.186 28.939 27.740 0.022 0.000 2.001 355 C HN 2.508 nan 8.230 nan 0.000 0.471 356 G N -0.443 108.475 108.800 0.196 0.000 2.500 356 G HA2 0.970 5.699 3.960 1.282 0.000 0.299 356 G HA3 0.970 5.699 3.960 1.282 0.000 0.299 356 G C -0.528 174.542 174.900 0.283 0.000 1.242 356 G CA 0.201 45.470 45.100 0.281 0.000 0.859 356 G HN 2.542 nan 8.290 nan 0.000 0.481 357 G N -1.457 107.528 108.800 0.309 0.000 2.321 357 G HA2 0.698 5.428 3.960 1.282 0.000 0.298 357 G HA3 0.698 5.428 3.960 1.282 0.000 0.298 357 G C -1.767 173.259 174.900 0.210 0.000 1.385 357 G CA 0.550 45.838 45.100 0.313 0.000 0.856 357 G HN 1.748 nan 8.290 nan 0.000 0.584 358 Q N -1.668 118.225 119.800 0.154 0.000 2.391 358 Q HA 0.732 5.841 4.340 1.282 0.000 0.279 358 Q C -1.566 174.499 176.000 0.108 0.000 1.028 358 Q CA -1.074 54.661 55.803 -0.114 0.000 0.836 358 Q CB 2.187 30.874 28.738 -0.084 0.000 1.414 358 Q HN 1.122 nan 8.270 nan 0.000 0.397 359 V N 2.025 121.992 119.914 0.089 0.000 2.398 359 V HA 0.671 5.560 4.120 1.282 0.000 0.282 359 V C 0.273 176.457 176.094 0.150 0.000 1.014 359 V CA 0.441 62.883 62.300 0.237 0.000 0.838 359 V CB 0.413 32.488 31.823 0.420 0.000 1.018 359 V HN 1.076 nan 8.190 nan 0.000 0.432 360 S N 4.593 120.376 115.700 0.137 0.000 3.973 360 S HA -0.184 5.056 4.470 1.282 0.000 0.627 360 S C 1.271 175.936 174.600 0.109 0.000 2.126 360 S CA 1.366 59.657 58.200 0.152 0.000 4.069 360 S CB -1.428 61.910 63.200 0.230 0.000 0.220 360 S HN 1.912 nan 8.310 nan 0.000 0.739 361 G N 1.192 110.084 108.800 0.153 0.000 3.678 361 G HA2 0.515 5.245 3.960 1.282 0.000 0.287 361 G HA3 0.515 5.245 3.960 1.282 0.000 0.287 361 G C -0.166 174.847 174.900 0.189 0.000 1.280 361 G CA 0.305 45.495 45.100 0.150 0.000 1.118 361 G HN 0.596 nan 8.290 nan 0.000 0.563 362 M N 1.176 120.814 119.600 0.064 0.000 2.204 362 M HA 0.610 5.859 4.480 1.282 0.000 0.293 362 M C -1.486 174.499 176.300 -0.525 0.000 0.994 362 M CA -1.092 54.123 55.300 -0.141 0.000 0.925 362 M CB 1.878 34.471 32.600 -0.012 0.000 1.577 362 M HN 0.152 nan 8.290 nan 0.000 0.439 363 F N 2.079 121.595 119.950 -0.722 0.000 2.640 363 F HA 1.045 6.340 4.527 1.280 0.000 0.324 363 F C -0.542 174.898 175.800 -0.601 0.000 1.077 363 F CA -0.920 56.599 58.000 -0.801 0.000 0.965 363 F CB 1.397 40.147 39.000 -0.416 0.000 1.351 363 F HN 0.485 nan 8.300 nan 0.000 0.487 364 G N 0.414 109.146 108.800 -0.114 0.000 2.612 364 G HA2 0.638 5.368 3.960 1.282 0.000 0.298 364 G HA3 0.638 5.368 3.960 1.282 0.000 0.298 364 G C -2.664 172.290 174.900 0.090 0.000 1.336 364 G CA -0.835 44.247 45.100 -0.029 0.000 0.953 364 G HN 0.880 nan 8.290 nan 0.000 0.482 365 F N 1.669 121.371 119.950 -0.414 0.000 2.787 365 F HA 0.660 5.946 4.527 1.264 0.000 0.340 365 F C -1.909 173.543 175.800 -0.581 0.000 1.232 365 F CA -1.608 56.187 58.000 -0.342 0.000 1.051 365 F CB 0.998 39.860 39.000 -0.230 0.000 1.330 365 F HN 0.337 nan 8.300 nan 0.000 0.522 366 F N 5.192 124.709 119.950 -0.721 0.000 2.458 366 F HA 0.474 5.769 4.527 1.281 0.000 0.330 366 F C -0.306 174.983 175.800 -0.851 0.000 1.082 366 F CA -0.764 56.853 58.000 -0.639 0.000 0.995 366 F CB 1.111 39.910 39.000 -0.334 0.000 1.170 366 F HN 0.244 nan 8.300 nan 0.000 0.478 367 F N 1.817 121.610 119.950 -0.262 0.000 2.606 367 F HA 0.359 5.618 4.527 1.221 0.000 0.347 367 F C 0.418 176.156 175.800 -0.104 0.000 1.207 367 F CA -0.227 57.634 58.000 -0.231 0.000 1.306 367 F CB -0.135 38.796 39.000 -0.115 0.000 1.657 367 F HN 0.323 nan 8.300 nan 0.000 0.606 368 T N -0.484 114.106 114.554 0.060 0.000 2.957 368 T HA 0.169 5.288 4.350 1.282 0.000 0.336 368 T C 0.731 175.427 174.700 -0.007 0.000 1.462 368 T CA -0.535 61.581 62.100 0.028 0.000 1.073 368 T CB 1.041 69.899 68.868 -0.016 0.000 1.319 368 T HN 0.497 nan 8.240 nan 0.000 0.485 369 E N 2.021 122.219 120.200 -0.003 0.000 2.274 369 E HA 0.281 5.400 4.350 1.282 0.000 0.194 369 E C 1.417 177.999 176.600 -0.030 0.000 0.996 369 E CA 0.554 56.950 56.400 -0.006 0.000 0.840 369 E CB -0.426 29.275 29.700 0.002 0.000 0.772 369 E HN 1.133 nan 8.360 nan 0.000 0.491 370 G N 2.260 111.027 108.800 -0.056 0.000 2.582 370 G HA2 -0.310 4.420 3.960 1.282 0.000 0.288 370 G HA3 -0.310 4.420 3.960 1.282 0.000 0.288 370 G C -2.010 172.863 174.900 -0.044 0.000 1.247 370 G CA 0.174 45.222 45.100 -0.087 0.000 0.972 370 G HN 0.388 nan 8.290 nan 0.000 0.557 371 P HA 0.505 nan 4.420 nan 0.000 0.272 371 P C -0.315 176.858 177.300 -0.212 0.000 1.240 371 P CA -0.609 62.409 63.100 -0.137 0.000 0.791 371 P CB 0.871 32.476 31.700 -0.159 0.000 0.978 372 V N 1.672 121.377 119.914 -0.349 0.000 2.370 372 V HA 0.170 5.060 4.120 1.282 0.000 0.279 372 V C 0.360 176.209 176.094 -0.408 0.000 1.029 372 V CA 0.134 62.205 62.300 -0.382 0.000 0.870 372 V CB 0.667 32.095 31.823 -0.658 0.000 0.984 372 V HN 0.640 nan 8.190 nan 0.000 0.451 373 H N 2.593 121.581 119.070 -0.136 0.000 3.255 373 H HA 0.311 5.637 4.556 1.284 0.000 0.256 373 H C 0.639 175.943 175.328 -0.040 0.000 1.049 373 H CA 0.138 56.129 56.048 -0.095 0.000 1.202 373 H CB 0.644 30.337 29.762 -0.115 0.000 1.497 373 H HN 0.781 nan 8.280 nan 0.000 0.503 374 N N -1.906 116.832 118.700 0.062 0.000 3.179 374 N HA -0.079 5.430 4.740 1.282 0.000 0.250 374 N C -0.204 175.358 175.510 0.087 0.000 1.507 374 N CA -0.620 52.483 53.050 0.090 0.000 0.883 374 N CB 1.108 39.644 38.487 0.081 0.000 1.435 374 N HN -0.160 nan 8.380 nan 0.000 0.532 375 Y N 0.973 121.250 120.300 -0.038 0.000 2.114 375 Y HA -0.161 5.151 4.550 1.271 0.000 0.282 375 Y C 1.991 177.849 175.900 -0.069 0.000 1.165 375 Y CA 2.169 60.231 58.100 -0.063 0.000 1.148 375 Y CB -0.500 37.915 38.460 -0.075 0.000 0.972 375 Y HN 0.671 nan 8.280 nan 0.000 0.504 376 E N -0.380 119.732 120.200 -0.147 0.000 2.070 376 E HA -0.258 4.861 4.350 1.282 0.000 0.197 376 E C 1.816 178.308 176.600 -0.180 0.000 1.004 376 E CA 1.591 57.863 56.400 -0.212 0.000 0.805 376 E CB -0.219 29.417 29.700 -0.107 0.000 0.744 376 E HN 0.467 nan 8.360 nan 0.000 0.451 377 D N 0.335 120.663 120.400 -0.121 0.000 2.117 377 D HA -0.132 5.277 4.640 1.282 0.000 0.197 377 D C 1.932 178.121 176.300 -0.185 0.000 0.987 377 D CA 1.389 55.308 54.000 -0.135 0.000 0.829 377 D CB -0.434 40.289 40.800 -0.129 0.000 0.961 377 D HN 0.206 nan 8.370 nan 0.000 0.460 378 A N 1.138 123.855 122.820 -0.171 0.000 1.940 378 A HA -0.229 4.861 4.320 1.282 0.000 0.219 378 A C 1.952 179.665 177.584 0.215 0.000 1.176 378 A CA 1.486 53.479 52.037 -0.074 0.000 0.631 378 A CB -0.448 18.745 19.000 0.322 0.000 0.814 378 A HN 0.176 nan 8.150 nan 0.000 0.446 379 K N -0.276 120.128 120.400 0.007 0.000 2.442 379 K HA -0.044 5.045 4.320 1.282 0.000 0.198 379 K C 1.136 177.750 176.600 0.023 0.000 1.042 379 K CA 0.909 57.191 56.287 -0.008 0.000 0.958 379 K CB -0.067 32.214 32.500 -0.366 0.000 0.766 379 K HN 0.406 nan 8.250 nan 0.000 0.474 380 K N 1.098 121.484 120.400 -0.023 0.000 2.522 380 K HA 0.074 5.163 4.320 1.282 0.000 0.194 380 K C -0.006 176.601 176.600 0.013 0.000 1.026 380 K CA -0.047 56.228 56.287 -0.020 0.000 1.119 380 K CB 0.339 32.810 32.500 -0.048 0.000 0.856 380 K HN -0.045 nan 8.250 nan 0.000 0.513 381 S N 1.546 117.275 115.700 0.048 0.000 2.580 381 S HA -0.007 5.233 4.470 1.282 0.000 0.274 381 S C -0.127 174.523 174.600 0.083 0.000 1.329 381 S CA -0.566 57.673 58.200 0.065 0.000 1.036 381 S CB 0.915 64.136 63.200 0.035 0.000 0.919 381 S HN 0.178 nan 8.310 nan 0.000 0.515 382 D N 2.178 122.643 120.400 0.108 0.000 2.402 382 D HA 0.124 5.533 4.640 1.282 0.000 0.235 382 D C 0.452 176.834 176.300 0.137 0.000 1.226 382 D CA -0.389 53.662 54.000 0.086 0.000 0.918 382 D CB 0.167 40.986 40.800 0.033 0.000 1.043 382 D HN 0.186 nan 8.370 nan 0.000 0.506 383 L N 3.200 124.494 121.223 0.119 0.000 2.465 383 L HA -0.022 5.087 4.340 1.282 0.000 0.224 383 L C 2.134 179.114 176.870 0.185 0.000 1.145 383 L CA 0.841 55.771 54.840 0.149 0.000 0.834 383 L CB -0.618 41.500 42.059 0.099 0.000 0.944 383 L HN 0.434 nan 8.230 nan 0.000 0.451 384 Q N -0.073 119.800 119.800 0.122 0.000 2.163 384 Q HA -0.158 4.952 4.340 1.282 0.000 0.198 384 Q C 2.218 178.269 176.000 0.085 0.000 0.954 384 Q CA 1.432 57.293 55.803 0.097 0.000 0.851 384 Q CB 0.094 28.865 28.738 0.056 0.000 0.928 384 Q HN 0.340 nan 8.270 nan 0.000 0.459 385 K N -0.798 119.620 120.400 0.031 0.000 2.025 385 K HA -0.118 4.971 4.320 1.282 0.000 0.207 385 K C 1.777 178.404 176.600 0.045 0.000 1.049 385 K CA 1.261 57.484 56.287 -0.107 0.000 0.933 385 K CB -0.441 31.805 32.500 -0.423 0.000 0.714 385 K HN 0.261 nan 8.250 nan 0.000 0.438 386 F N 1.001 121.049 119.950 0.163 0.000 2.161 386 F HA -0.213 4.289 4.527 -0.042 0.000 0.300 386 F C 2.374 178.363 175.800 0.315 0.000 1.089 386 F CA 1.802 60.060 58.000 0.432 0.000 1.282 386 F CB -0.689 38.492 39.000 0.302 0.000 1.010 386 F HN 0.087 nan 8.300 nan 0.000 0.485 387 S N 0.077 115.989 115.700 0.353 0.000 2.368 387 S HA -0.177 5.063 4.470 1.282 0.000 0.225 387 S C 2.178 176.843 174.600 0.109 0.000 1.030 387 S CA 1.436 59.767 58.200 0.218 0.000 0.999 387 S CB -0.255 63.053 63.200 0.180 0.000 0.844 387 S HN 0.496 nan 8.310 nan 0.000 0.459 388 R N -0.740 119.815 120.500 0.092 0.000 2.093 388 R HA 0.044 5.153 4.340 1.282 0.000 0.224 388 R C 2.095 178.409 176.300 0.023 0.000 1.101 388 R CA 1.269 57.400 56.100 0.050 0.000 0.979 388 R CB -0.549 29.773 30.300 0.037 0.000 0.877 388 R HN 0.513 nan 8.270 nan 0.000 0.441 389 F N 1.845 121.735 119.950 -0.100 0.000 2.095 389 F HA -0.264 4.993 4.527 1.217 0.000 0.298 389 F C 2.499 178.170 175.800 -0.216 0.000 1.104 389 F CA 1.773 59.698 58.000 -0.125 0.000 1.232 389 F CB -0.586 38.424 39.000 0.016 0.000 0.987 389 F HN 0.071 nan 8.300 nan 0.000 0.475 390 H N 0.320 119.038 119.070 -0.586 0.000 2.319 390 H HA -0.194 5.163 4.556 1.335 0.000 0.299 390 H C 2.367 177.442 175.328 -0.421 0.000 1.092 390 H CA 2.067 57.723 56.048 -0.654 0.000 1.302 390 H CB -0.216 29.249 29.762 -0.495 0.000 1.373 390 H HN 0.182 nan 8.280 nan 0.000 0.497 391 R N 0.599 121.027 120.500 -0.120 0.000 2.115 391 R HA -0.033 5.076 4.340 1.282 0.000 0.230 391 R C 2.605 178.782 176.300 -0.206 0.000 1.111 391 R CA 1.377 57.436 56.100 -0.070 0.000 0.976 391 R CB -0.971 29.363 30.300 0.057 0.000 0.870 391 R HN 0.429 nan 8.270 nan 0.000 0.445 392 G N -0.116 108.533 108.800 -0.251 0.000 2.394 392 G HA2 -0.187 4.543 3.960 1.282 0.000 0.214 392 G HA3 -0.187 4.543 3.960 1.282 0.000 0.214 392 G C 1.262 175.954 174.900 -0.347 0.000 1.176 392 G CA 0.690 45.641 45.100 -0.249 0.000 0.786 392 G HN 0.167 nan 8.290 nan 0.000 0.533 393 M N 0.040 119.333 119.600 -0.510 0.000 2.108 393 M HA -0.002 5.248 4.480 1.282 0.000 0.261 393 M C 2.502 178.570 176.300 -0.387 0.000 1.066 393 M CA 0.851 55.840 55.300 -0.520 0.000 1.107 393 M CB -1.209 30.902 32.600 -0.815 0.000 1.356 393 M HN 0.253 nan 8.290 nan 0.000 0.406 394 L N 0.738 121.703 121.223 -0.431 0.000 2.042 394 L HA -0.179 4.931 4.340 1.282 0.000 0.210 394 L C 2.102 178.738 176.870 -0.391 0.000 1.076 394 L CA 1.915 56.601 54.840 -0.256 0.000 0.749 394 L CB -0.592 41.363 42.059 -0.173 0.000 0.893 394 L HN 0.357 nan 8.230 nan 0.000 0.432 395 E N -1.506 118.288 120.200 -0.677 0.000 2.274 395 E HA -0.205 4.914 4.350 1.282 0.000 0.194 395 E C 1.749 178.036 176.600 -0.522 0.000 0.996 395 E CA 0.431 56.200 56.400 -1.051 0.000 0.840 395 E CB 0.007 29.286 29.700 -0.702 0.000 0.772 395 E HN 0.390 nan 8.360 nan 0.000 0.491 396 Q N -0.138 119.464 119.800 -0.330 0.000 2.444 396 Q HA 0.063 5.173 4.340 1.282 0.000 0.206 396 Q C 0.684 176.591 176.000 -0.155 0.000 0.948 396 Q CA 0.663 56.342 55.803 -0.207 0.000 0.946 396 Q CB 0.389 29.018 28.738 -0.182 0.000 1.027 396 Q HN 0.333 nan 8.270 nan 0.000 0.513 397 G N 0.155 108.869 108.800 -0.143 0.000 2.149 397 G HA2 -0.177 4.553 3.960 1.282 0.000 0.235 397 G HA3 -0.177 4.552 3.960 1.282 0.000 0.235 397 G C -0.265 174.703 174.900 0.114 0.000 1.018 397 G CA 0.142 45.189 45.100 -0.088 0.000 0.728 397 G HN 0.222 nan 8.290 nan 0.000 0.508 398 I N 0.122 120.783 120.570 0.152 0.000 2.418 398 I HA 0.376 5.315 4.170 1.282 0.000 0.287 398 I C -0.431 175.793 176.117 0.179 0.000 1.008 398 I CA -1.704 59.703 61.300 0.178 0.000 1.104 398 I CB 1.477 39.471 38.000 -0.008 0.000 1.264 398 I HN 0.133 nan 8.210 nan 0.000 0.438 399 Y N 7.156 127.564 120.300 0.179 0.000 2.404 399 Y HA 0.583 5.921 4.550 1.314 0.000 0.344 399 Y C -0.799 175.161 175.900 0.101 0.000 0.970 399 Y CA -0.200 57.934 58.100 0.058 0.000 1.180 399 Y CB 0.956 39.458 38.460 0.069 0.000 1.138 399 Y HN 0.438 nan 8.280 nan 0.000 0.510 400 L N 4.729 125.729 121.223 -0.373 0.000 2.319 400 L HA 0.734 5.844 4.340 1.282 0.000 0.267 400 L C -0.022 176.736 176.870 -0.187 0.000 1.011 400 L CA -1.574 53.169 54.840 -0.163 0.000 0.818 400 L CB 1.629 43.597 42.059 -0.152 0.000 1.316 400 L HN 0.682 nan 8.230 nan 0.000 0.432 401 A N 2.380 125.155 122.820 -0.074 0.000 2.566 401 A HA 0.191 5.281 4.320 1.282 0.000 0.245 401 A C -1.925 175.672 177.584 0.023 0.000 1.056 401 A CA -0.634 51.381 52.037 -0.036 0.000 0.757 401 A CB -0.604 18.410 19.000 0.022 0.000 0.979 401 A HN 0.481 nan 8.150 nan 0.000 0.508 402 P HA 0.091 nan 4.420 nan 0.000 0.249 402 P C -0.339 176.779 177.300 -0.303 0.000 1.686 402 P CA 0.593 63.283 63.100 -0.683 0.000 0.873 402 P CB -0.324 30.615 31.700 -1.268 0.000 1.828 403 S N 0.051 115.703 115.700 -0.079 0.000 2.579 403 S HA 0.146 5.386 4.470 1.282 0.000 0.290 403 S C 0.712 174.949 174.600 -0.605 0.000 1.123 403 S CA -0.459 57.600 58.200 -0.236 0.000 0.894 403 S CB 1.422 64.568 63.200 -0.090 0.000 1.095 403 S HN -0.049 nan 8.310 nan 0.000 0.450 404 Q N 2.625 121.683 119.800 -1.238 0.000 2.226 404 Q HA 0.143 5.253 4.340 1.282 0.000 0.204 404 Q C 0.113 175.521 176.000 -0.987 0.000 0.975 404 Q CA 2.003 56.893 55.803 -1.521 0.000 0.866 404 Q CB -0.263 27.547 28.738 -1.547 0.000 0.915 404 Q HN 0.735 nan 8.270 nan 0.000 0.440 405 F N 1.200 121.017 119.950 -0.221 0.000 2.974 405 F HA 0.371 5.691 4.527 1.320 0.000 0.292 405 F C -0.163 175.595 175.800 -0.070 0.000 1.209 405 F CA -0.252 57.715 58.000 -0.054 0.000 1.366 405 F CB 0.236 39.259 39.000 0.038 0.000 1.033 405 F HN -0.160 nan 8.300 nan 0.000 0.516 406 E N 0.547 120.717 120.200 -0.050 0.000 2.292 406 E HA 0.603 5.722 4.350 1.282 0.000 0.272 406 E C -0.534 175.968 176.600 -0.163 0.000 0.881 406 E CA -0.728 55.675 56.400 0.004 0.000 0.754 406 E CB 2.431 32.222 29.700 0.152 0.000 1.201 406 E HN 0.107 nan 8.360 nan 0.000 0.425 407 A N 1.621 124.313 122.820 -0.213 0.000 2.346 407 A HA 0.658 5.748 4.320 1.282 0.000 0.252 407 A C 0.541 177.558 177.584 -0.945 0.000 1.089 407 A CA 0.346 52.068 52.037 -0.524 0.000 0.797 407 A CB 0.431 19.166 19.000 -0.442 0.000 1.047 407 A HN 0.524 nan 8.150 nan 0.000 0.494 408 G N -1.082 106.866 108.800 -1.419 0.000 2.471 408 G HA2 0.630 5.360 3.960 1.282 0.000 0.332 408 G HA3 0.630 5.360 3.960 1.282 0.000 0.332 408 G C -1.106 172.943 174.900 -1.417 0.000 1.176 408 G CA -0.473 43.703 45.100 -1.541 0.000 0.949 408 G HN 0.411 nan 8.290 nan 0.000 0.488 409 F N -0.897 118.946 119.950 -0.178 0.000 2.565 409 F HA 0.584 5.884 4.527 1.288 0.000 0.313 409 F C 0.519 176.384 175.800 0.109 0.000 1.091 409 F CA -0.708 57.299 58.000 0.012 0.000 0.915 409 F CB 2.803 41.789 39.000 -0.024 0.000 1.208 409 F HN 0.346 nan 8.300 nan 0.000 0.453 410 T N 1.269 115.980 114.554 0.261 0.000 2.918 410 T HA 0.664 5.784 4.350 1.282 0.000 0.286 410 T C -0.605 174.149 174.700 0.090 0.000 1.026 410 T CA -0.526 61.563 62.100 -0.018 0.000 1.031 410 T CB 1.366 70.227 68.868 -0.012 0.000 1.046 410 T HN 0.744 nan 8.240 nan 0.000 0.479 411 S N 2.135 117.966 115.700 0.218 0.000 2.671 411 S HA 0.514 5.754 4.470 1.282 0.000 0.299 411 S C 0.943 175.674 174.600 0.218 0.000 1.116 411 S CA -0.932 57.388 58.200 0.200 0.000 0.912 411 S CB 0.830 64.094 63.200 0.106 0.000 1.130 411 S HN 0.571 nan 8.310 nan 0.000 0.501 412 L N 0.639 121.929 121.223 0.112 0.000 2.549 412 L HA 0.085 5.194 4.340 1.282 0.000 0.229 412 L C 2.400 179.275 176.870 0.008 0.000 1.158 412 L CA 1.106 55.995 54.840 0.082 0.000 0.842 412 L CB -0.685 41.364 42.059 -0.017 0.000 0.952 412 L HN 0.913 nan 8.230 nan 0.000 0.452 413 A N -2.045 120.759 122.820 -0.027 0.000 2.220 413 A HA 0.037 5.127 4.320 1.282 0.000 0.211 413 A C 0.350 177.831 177.584 -0.171 0.000 1.176 413 A CA -0.131 51.823 52.037 -0.139 0.000 0.834 413 A CB -0.400 18.462 19.000 -0.229 0.000 0.868 413 A HN 0.307 nan 8.150 nan 0.000 0.488 414 H N 1.279 120.311 119.070 -0.062 0.000 2.803 414 H HA 0.338 5.664 4.556 1.282 0.000 0.330 414 H C 0.874 176.261 175.328 0.098 0.000 1.057 414 H CA 1.246 57.256 56.048 -0.064 0.000 1.458 414 H CB 0.784 30.500 29.762 -0.077 0.000 1.470 414 H HN 0.350 nan 8.280 nan 0.000 0.560 415 T N -0.252 114.401 114.554 0.164 0.000 2.944 415 T HA 0.168 5.288 4.350 1.282 0.000 0.284 415 T C 1.245 176.039 174.700 0.156 0.000 1.010 415 T CA -0.990 61.225 62.100 0.191 0.000 1.025 415 T CB 1.608 70.548 68.868 0.121 0.000 1.079 415 T HN 0.538 nan 8.240 nan 0.000 0.516 416 E N 0.439 120.721 120.200 0.136 0.000 2.097 416 E HA -0.170 4.950 4.350 1.282 0.000 0.196 416 E C 1.998 178.632 176.600 0.057 0.000 1.000 416 E CA 1.895 58.335 56.400 0.066 0.000 0.804 416 E CB -0.211 29.524 29.700 0.060 0.000 0.740 416 E HN 0.841 nan 8.360 nan 0.000 0.454 417 E N 0.118 120.361 120.200 0.071 0.000 2.077 417 E HA -0.194 4.925 4.350 1.282 0.000 0.193 417 E C 1.681 178.330 176.600 0.082 0.000 0.989 417 E CA 1.165 57.603 56.400 0.063 0.000 0.800 417 E CB -0.123 29.615 29.700 0.064 0.000 0.746 417 E HN 0.281 nan 8.360 nan 0.000 0.452 418 D N 0.798 121.271 120.400 0.122 0.000 2.149 418 D HA -0.143 5.266 4.640 1.282 0.000 0.198 418 D C 1.938 178.335 176.300 0.163 0.000 0.990 418 D CA 0.795 54.897 54.000 0.171 0.000 0.839 418 D CB -0.055 40.863 40.800 0.196 0.000 0.948 418 D HN 0.130 nan 8.370 nan 0.000 0.460 419 I N 1.367 122.005 120.570 0.114 0.000 2.252 419 I HA -0.191 4.748 4.170 1.282 0.000 0.245 419 I C 1.680 177.795 176.117 -0.003 0.000 1.102 419 I CA 1.158 62.486 61.300 0.047 0.000 1.385 419 I CB -0.936 37.053 38.000 -0.018 0.000 1.064 419 I HN -0.061 nan 8.210 nan 0.000 0.414 420 D N 1.140 121.543 120.400 0.005 0.000 2.178 420 D HA -0.074 5.335 4.640 1.282 0.000 0.202 420 D C 2.243 178.536 176.300 -0.011 0.000 0.974 420 D CA 1.361 55.353 54.000 -0.013 0.000 0.841 420 D CB 0.055 40.853 40.800 -0.003 0.000 0.953 420 D HN 0.310 nan 8.370 nan 0.000 0.478 421 A N 0.202 123.032 122.820 0.016 0.000 1.968 421 A HA -0.087 5.003 4.320 1.282 0.000 0.217 421 A C 2.305 179.887 177.584 -0.004 0.000 1.169 421 A CA 1.538 53.582 52.037 0.013 0.000 0.638 421 A CB -0.583 18.441 19.000 0.039 0.000 0.812 421 A HN 0.178 nan 8.150 nan 0.000 0.446 422 T N 0.670 115.225 114.554 0.002 0.000 2.737 422 T HA -0.058 5.061 4.350 1.282 0.000 0.265 422 T C 1.826 176.454 174.700 -0.119 0.000 1.038 422 T CA 1.349 63.412 62.100 -0.062 0.000 1.144 422 T CB -0.411 68.386 68.868 -0.118 0.000 0.866 422 T HN 0.345 nan 8.240 nan 0.000 0.434 423 L N 0.881 122.032 121.223 -0.120 0.000 2.079 423 L HA -0.155 4.954 4.340 1.282 0.000 0.210 423 L C 3.046 179.865 176.870 -0.083 0.000 1.081 423 L CA 1.289 56.055 54.840 -0.123 0.000 0.752 423 L CB -0.710 41.281 42.059 -0.114 0.000 0.896 423 L HN 0.274 nan 8.230 nan 0.000 0.433 424 A N -0.098 122.685 122.820 -0.062 0.000 1.898 424 A HA -0.129 4.960 4.320 1.282 0.000 0.216 424 A C 2.552 180.104 177.584 -0.053 0.000 1.181 424 A CA 1.601 53.609 52.037 -0.048 0.000 0.620 424 A CB -0.633 18.345 19.000 -0.037 0.000 0.819 424 A HN 0.397 nan 8.150 nan 0.000 0.442 425 A N 0.027 122.807 122.820 -0.067 0.000 1.877 425 A HA 0.127 5.216 4.320 1.282 0.000 0.216 425 A C 2.522 180.057 177.584 -0.081 0.000 1.186 425 A CA 2.211 54.197 52.037 -0.085 0.000 0.620 425 A CB -1.116 17.819 19.000 -0.107 0.000 0.822 425 A HN 1.110 nan 8.150 nan 0.000 0.443 426 A N -0.436 122.339 122.820 -0.076 0.000 1.940 426 A HA -0.189 4.901 4.320 1.282 0.000 0.219 426 A C 2.223 179.813 177.584 0.010 0.000 1.176 426 A CA 1.971 54.001 52.037 -0.013 0.000 0.631 426 A CB -0.455 18.507 19.000 -0.064 0.000 0.814 426 A HN 0.585 nan 8.150 nan 0.000 0.446 427 R N -0.952 119.536 120.500 -0.020 0.000 2.062 427 R HA -0.083 5.027 4.340 1.282 0.000 0.229 427 R C 2.190 178.493 176.300 0.006 0.000 1.128 427 R CA 1.987 58.084 56.100 -0.004 0.000 0.960 427 R CB -0.665 29.626 30.300 -0.015 0.000 0.855 427 R HN 0.433 nan 8.270 nan 0.000 0.432 428 T N 0.207 114.754 114.554 -0.012 0.000 2.720 428 T HA -0.119 5.000 4.350 1.282 0.000 0.268 428 T C 1.751 176.447 174.700 -0.006 0.000 1.037 428 T CA 1.530 63.622 62.100 -0.014 0.000 1.144 428 T CB -0.137 68.711 68.868 -0.033 0.000 0.864 428 T HN 0.031 nan 8.240 nan 0.000 0.444 429 V N 1.368 121.276 119.914 -0.010 0.000 2.283 429 V HA -0.051 4.838 4.120 1.282 0.000 0.243 429 V C 2.448 178.574 176.094 0.054 0.000 1.039 429 V CA 1.400 63.702 62.300 0.003 0.000 1.016 429 V CB -0.498 31.300 31.823 -0.042 0.000 0.650 429 V HN 0.474 nan 8.190 nan 0.000 0.449 430 M N -0.234 119.414 119.600 0.081 0.000 2.539 430 M HA -0.083 5.166 4.480 1.282 0.000 0.261 430 M C 1.138 177.489 176.300 0.085 0.000 1.069 430 M CA 0.946 56.255 55.300 0.016 0.000 1.081 430 M CB -0.367 32.238 32.600 0.008 0.000 1.412 430 M HN 0.196 nan 8.290 nan 0.000 0.482 431 S N 0.933 116.682 115.700 0.083 0.000 3.324 431 S HA 0.487 5.726 4.470 1.282 0.000 0.229 431 S C 0.157 174.801 174.600 0.074 0.000 1.417 431 S CA -0.301 57.954 58.200 0.092 0.000 1.211 431 S CB -0.349 62.883 63.200 0.053 0.000 1.157 431 S HN 0.463 nan 8.310 nan 0.000 0.491 432 A N 0.512 123.390 122.820 0.097 0.000 4.928 432 A HA 0.790 5.879 4.320 1.282 0.000 0.242 432 A C -0.999 176.651 177.584 0.111 0.000 0.976 432 A CA -0.857 51.222 52.037 0.070 0.000 0.612 432 A CB 0.000 19.021 19.000 0.035 0.000 1.867 432 A HN 0.391 nan 8.150 nan 0.000 0.907 433 L N 0.000 121.263 121.223 0.067 0.000 2.949 433 L HA 0.000 5.109 4.340 1.282 0.000 0.249 433 L CA 0.000 54.883 54.840 0.072 0.000 0.813 433 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 433 L HN 0.000 nan 8.230 nan 0.000 0.502