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 1bep_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVHVASVEKG RSYEDFQKVY NAIALKLRED DEYDNYIGYG PVLVRLAWHI DATA SEQUENCE SGTWDKHDNT GGSYGGTYRF KKEFNDPSNA GLQNGFKFLE PIHKEFPWIS DATA SEQUENCE SGDLFSLGGV TAVQEMQGPK IPWRCGRVDT PEDTTPDNGR LPDADKDAGY DATA SEQUENCE VRTFFQRLNM NDREVVALMG AHALGKTHLK NSGYEGPWGA ANNVFTNEFY DATA SEQUENCE LNLLNEDWKL EKNDANNEQW DSKSGYMMLP TDYSLIQDPK YLSIVKEYAN DATA SEQUENCE DQDKFFKDFS KAFEKLLEDG ITFPKDAPSP FIFKTLEEQG L 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.663 176.870 -0.345 0.000 1.165 4 L CA 0.000 54.701 54.840 -0.232 0.000 0.813 4 L CB 0.000 41.924 42.059 -0.225 0.000 0.961 5 V N 1.850 121.515 119.914 -0.416 0.000 2.656 5 V HA 0.568 4.689 4.120 0.002 0.000 0.307 5 V C -0.928 174.816 176.094 -0.583 0.000 1.051 5 V CA -0.734 61.326 62.300 -0.400 0.000 0.893 5 V CB 2.160 33.859 31.823 -0.208 0.000 0.999 5 V HN 0.547 nan 8.190 nan 0.000 0.426 6 H N 2.804 121.641 119.070 -0.389 0.000 2.792 6 H HA 0.505 5.062 4.556 0.002 0.000 0.298 6 H C -0.716 174.246 175.328 -0.610 0.000 1.042 6 H CA -0.387 55.177 56.048 -0.808 0.000 1.300 6 H CB 1.839 30.806 29.762 -1.326 0.000 1.431 6 H HN 0.410 nan 8.280 nan 0.000 0.496 7 V N 2.155 121.956 119.914 -0.189 0.000 2.439 7 V HA 0.399 4.520 4.120 0.002 0.000 0.282 7 V C 0.874 177.015 176.094 0.079 0.000 1.039 7 V CA -1.008 61.235 62.300 -0.094 0.000 0.913 7 V CB 1.310 33.106 31.823 -0.044 0.000 0.983 7 V HN 0.850 nan 8.190 nan 0.000 0.460 8 A N 3.633 126.404 122.820 -0.081 0.000 2.454 8 A HA 0.482 4.803 4.320 0.002 0.000 0.260 8 A C 0.460 178.089 177.584 0.074 0.000 1.106 8 A CA 0.153 52.187 52.037 -0.006 0.000 0.780 8 A CB 0.297 19.145 19.000 -0.252 0.000 1.044 8 A HN 0.819 nan 8.150 nan 0.000 0.498 9 S N 2.938 118.699 115.700 0.101 0.000 2.669 9 S HA 0.421 4.892 4.470 0.002 0.000 0.315 9 S C -0.279 174.391 174.600 0.117 0.000 1.106 9 S CA -0.574 57.686 58.200 0.100 0.000 1.107 9 S CB 0.258 63.519 63.200 0.101 0.000 0.990 9 S HN 0.687 nan 8.310 nan 0.000 0.471 10 V N 5.047 125.042 119.914 0.134 0.000 2.644 10 V HA -0.009 4.112 4.120 0.002 0.000 0.305 10 V C 0.551 176.775 176.094 0.216 0.000 1.053 10 V CA 0.222 62.639 62.300 0.195 0.000 1.186 10 V CB -0.127 31.812 31.823 0.195 0.000 0.895 10 V HN 0.809 nan 8.190 nan 0.000 0.490 11 E N 2.871 123.262 120.200 0.318 0.000 2.493 11 E HA 0.021 4.372 4.350 0.002 0.000 0.255 11 E C 0.251 176.947 176.600 0.159 0.000 0.999 11 E CA 0.162 56.732 56.400 0.283 0.000 0.934 11 E CB 0.186 30.163 29.700 0.462 0.000 0.940 11 E HN 0.465 nan 8.360 nan 0.000 0.473 12 K N 2.862 123.327 120.400 0.107 0.000 2.401 12 K HA 0.011 4.332 4.320 0.002 0.000 0.267 12 K C 1.163 177.753 176.600 -0.016 0.000 1.140 12 K CA 1.004 57.321 56.287 0.050 0.000 1.199 12 K CB -0.926 31.601 32.500 0.045 0.000 0.822 12 K HN 0.935 nan 8.250 nan 0.000 0.488 13 G N 3.268 112.063 108.800 -0.008 0.000 2.168 13 G HA2 -0.263 3.698 3.960 0.002 0.000 0.257 13 G HA3 -0.263 3.698 3.960 0.002 0.000 0.257 13 G C 0.054 174.885 174.900 -0.116 0.000 0.997 13 G CA 0.544 45.614 45.100 -0.049 0.000 0.708 13 G HN 0.637 nan 8.290 nan 0.000 0.520 14 R N 0.310 120.744 120.500 -0.110 0.000 2.486 14 R HA 0.718 5.059 4.340 0.002 0.000 0.286 14 R C 0.569 176.884 176.300 0.025 0.000 0.999 14 R CA 0.309 56.269 56.100 -0.234 0.000 0.993 14 R CB 1.564 31.582 30.300 -0.470 0.000 1.084 14 R HN 0.628 nan 8.270 nan 0.000 0.487 15 S N 0.341 116.026 115.700 -0.025 0.000 2.810 15 S HA 0.188 4.659 4.470 0.002 0.000 0.315 15 S C 0.903 175.594 174.600 0.152 0.000 1.138 15 S CA -0.757 57.534 58.200 0.151 0.000 0.889 15 S CB 0.614 63.866 63.200 0.086 0.000 1.236 15 S HN 0.652 nan 8.310 nan 0.000 0.548 16 Y N 1.480 121.699 120.300 -0.135 0.000 2.040 16 Y HA -0.194 4.357 4.550 0.002 0.000 0.275 16 Y C 2.880 178.709 175.900 -0.118 0.000 1.171 16 Y CA 3.398 61.181 58.100 -0.529 0.000 1.123 16 Y CB -1.328 36.790 38.460 -0.570 0.000 0.963 16 Y HN 0.906 nan 8.280 nan 0.000 0.493 17 E N 0.528 120.578 120.200 -0.250 0.000 2.187 17 E HA -0.274 4.077 4.350 0.002 0.000 0.199 17 E C 1.768 178.228 176.600 -0.233 0.000 1.004 17 E CA 1.876 58.113 56.400 -0.272 0.000 0.813 17 E CB -1.053 28.589 29.700 -0.096 0.000 0.736 17 E HN 0.795 nan 8.360 nan 0.000 0.468 18 D N -1.267 118.995 120.400 -0.230 0.000 2.149 18 D HA -0.036 4.605 4.640 0.002 0.000 0.201 18 D C 1.801 177.948 176.300 -0.255 0.000 0.972 18 D CA 1.096 54.918 54.000 -0.297 0.000 0.835 18 D CB -0.155 40.263 40.800 -0.637 0.000 0.966 18 D HN 0.520 nan 8.370 nan 0.000 0.476 19 F N 1.204 121.147 119.950 -0.011 0.000 2.128 19 F HA -0.117 4.411 4.527 0.002 0.000 0.295 19 F C 2.663 178.223 175.800 -0.399 0.000 1.100 19 F CA 0.590 58.577 58.000 -0.022 0.000 1.260 19 F CB -0.639 38.573 39.000 0.353 0.000 1.009 19 F HN -0.164 nan 8.300 nan 0.000 0.476 20 Q N 1.145 120.773 119.800 -0.286 0.000 2.217 20 Q HA -0.221 4.120 4.340 0.002 0.000 0.209 20 Q C 1.853 177.675 176.000 -0.297 0.000 0.988 20 Q CA 1.803 57.357 55.803 -0.416 0.000 0.878 20 Q CB -0.300 28.153 28.738 -0.475 0.000 0.909 20 Q HN 0.303 nan 8.270 nan 0.000 0.424 21 K N -1.107 119.145 120.400 -0.248 0.000 2.062 21 K HA -0.047 4.274 4.320 0.002 0.000 0.205 21 K C 2.006 178.342 176.600 -0.440 0.000 1.051 21 K CA 1.301 57.475 56.287 -0.188 0.000 0.941 21 K CB -0.043 32.447 32.500 -0.016 0.000 0.719 21 K HN 0.099 nan 8.250 nan 0.000 0.440 22 V N 0.893 120.378 119.914 -0.715 0.000 2.343 22 V HA -0.274 3.847 4.120 0.002 0.000 0.247 22 V C 2.109 177.868 176.094 -0.559 0.000 1.051 22 V CA 1.698 63.393 62.300 -1.008 0.000 1.036 22 V CB -0.639 30.663 31.823 -0.868 0.000 0.654 22 V HN 0.259 nan 8.190 nan 0.000 0.451 23 Y N 1.820 121.741 120.300 -0.631 0.000 2.053 23 Y HA -0.312 4.239 4.550 0.002 0.000 0.277 23 Y C 2.389 178.088 175.900 -0.335 0.000 1.159 23 Y CA 2.264 60.025 58.100 -0.565 0.000 1.125 23 Y CB -0.762 37.213 38.460 -0.808 0.000 0.969 23 Y HN 0.340 nan 8.280 nan 0.000 0.492 24 N N -0.181 118.563 118.700 0.073 0.000 2.149 24 N HA -0.231 4.510 4.740 0.002 0.000 0.188 24 N C 1.943 177.434 175.510 -0.032 0.000 1.019 24 N CA 0.828 53.924 53.050 0.076 0.000 0.857 24 N CB -0.335 38.180 38.487 0.046 0.000 0.997 24 N HN 0.506 nan 8.380 nan 0.000 0.426 25 A N 1.246 124.017 122.820 -0.082 0.000 1.898 25 A HA -0.084 4.238 4.320 0.002 0.000 0.216 25 A C 2.124 179.649 177.584 -0.099 0.000 1.181 25 A CA 0.940 52.954 52.037 -0.039 0.000 0.620 25 A CB -0.519 18.525 19.000 0.072 0.000 0.819 25 A HN 0.171 nan 8.150 nan 0.000 0.442 26 I N -0.225 120.241 120.570 -0.173 0.000 2.179 26 I HA -0.275 3.897 4.170 0.002 0.000 0.242 26 I C 2.985 179.058 176.117 -0.073 0.000 1.088 26 I CA 1.043 62.270 61.300 -0.123 0.000 1.357 26 I CB -0.336 37.536 38.000 -0.213 0.000 1.051 26 I HN 0.354 nan 8.210 nan 0.000 0.409 27 A N 0.835 123.540 122.820 -0.192 0.000 1.908 27 A HA -0.182 4.140 4.320 0.002 0.000 0.218 27 A C 2.291 179.867 177.584 -0.013 0.000 1.181 27 A CA 1.537 53.494 52.037 -0.133 0.000 0.627 27 A CB -0.874 18.040 19.000 -0.142 0.000 0.818 27 A HN 0.396 nan 8.150 nan 0.000 0.445 28 L N -0.976 120.241 121.223 -0.011 0.000 2.093 28 L HA -0.141 4.201 4.340 0.002 0.000 0.208 28 L C 2.589 179.469 176.870 0.016 0.000 1.085 28 L CA 1.742 56.587 54.840 0.010 0.000 0.755 28 L CB -0.293 41.767 42.059 0.001 0.000 0.904 28 L HN 0.448 nan 8.230 nan 0.000 0.435 29 K N 0.442 120.837 120.400 -0.008 0.000 2.155 29 K HA -0.125 4.196 4.320 0.002 0.000 0.203 29 K C 2.120 178.841 176.600 0.201 0.000 1.052 29 K CA 0.869 57.133 56.287 -0.039 0.000 0.948 29 K CB 0.072 32.358 32.500 -0.356 0.000 0.728 29 K HN 0.228 nan 8.250 nan 0.000 0.448 30 L N 0.480 121.882 121.223 0.299 0.000 2.056 30 L HA -0.135 4.206 4.340 0.002 0.000 0.207 30 L C 2.770 179.754 176.870 0.190 0.000 1.078 30 L CA 1.133 56.144 54.840 0.285 0.000 0.749 30 L CB -0.326 41.802 42.059 0.115 0.000 0.901 30 L HN 0.230 nan 8.230 nan 0.000 0.433 31 R N 0.175 120.749 120.500 0.124 0.000 2.096 31 R HA -0.236 4.105 4.340 0.002 0.000 0.235 31 R C 2.197 178.558 176.300 0.103 0.000 1.127 31 R CA 1.958 58.115 56.100 0.095 0.000 0.968 31 R CB -0.065 30.275 30.300 0.067 0.000 0.861 31 R HN 0.423 nan 8.270 nan 0.000 0.440 32 E N 0.061 120.323 120.200 0.103 0.000 2.076 32 E HA -0.130 4.221 4.350 0.002 0.000 0.190 32 E C -0.040 176.640 176.600 0.133 0.000 0.979 32 E CA 1.113 57.567 56.400 0.090 0.000 0.807 32 E CB 0.131 29.858 29.700 0.046 0.000 0.761 32 E HN 0.187 nan 8.360 nan 0.000 0.454 33 D N 1.613 122.139 120.400 0.210 0.000 3.085 33 D HA -0.025 4.616 4.640 0.002 0.000 0.243 33 D C -0.015 176.493 176.300 0.347 0.000 1.232 33 D CA 0.136 54.324 54.000 0.312 0.000 0.913 33 D CB 0.317 41.396 40.800 0.466 0.000 1.108 33 D HN 0.308 nan 8.370 nan 0.000 0.468 34 D N -0.631 119.902 120.400 0.222 0.000 2.348 34 D HA -0.146 4.495 4.640 0.002 0.000 0.216 34 D C 1.567 177.953 176.300 0.144 0.000 0.970 34 D CA 0.725 54.829 54.000 0.174 0.000 0.889 34 D CB -0.234 40.638 40.800 0.120 0.000 0.912 34 D HN 0.370 nan 8.370 nan 0.000 0.524 35 E N 0.266 120.557 120.200 0.152 0.000 2.274 35 E HA -0.079 4.272 4.350 0.002 0.000 0.194 35 E C 0.579 177.218 176.600 0.066 0.000 0.996 35 E CA 0.108 56.568 56.400 0.101 0.000 0.840 35 E CB -1.209 28.549 29.700 0.097 0.000 0.772 35 E HN 0.526 nan 8.360 nan 0.000 0.491 36 Y N 1.587 121.857 120.300 -0.050 0.000 2.969 36 Y HA 0.138 4.689 4.550 0.002 0.000 0.339 36 Y C 0.408 176.201 175.900 -0.178 0.000 1.272 36 Y CA 0.854 58.822 58.100 -0.220 0.000 1.577 36 Y CB 0.147 38.178 38.460 -0.714 0.000 1.234 36 Y HN 0.360 nan 8.280 nan 0.000 0.590 37 D N 4.272 124.061 120.400 -1.019 0.000 2.737 37 D HA -0.280 4.361 4.640 0.002 0.000 0.238 37 D C 0.311 176.448 176.300 -0.273 0.000 1.157 37 D CA 1.842 55.423 54.000 -0.699 0.000 0.694 37 D CB -1.665 38.680 40.800 -0.759 0.000 1.021 37 D HN 1.247 nan 8.370 nan 0.000 0.420 38 N N -2.127 116.464 118.700 -0.182 0.000 2.725 38 N HA 0.042 4.784 4.740 0.002 0.000 0.251 38 N C 1.537 177.016 175.510 -0.051 0.000 1.031 38 N CA 2.010 55.010 53.050 -0.085 0.000 0.720 38 N CB -2.613 35.837 38.487 -0.061 0.000 0.930 38 N HN 2.213 nan 8.380 nan 0.000 0.543 39 Y N -3.808 116.467 120.300 -0.041 0.000 4.490 39 Y HA -0.211 4.341 4.550 0.002 0.000 0.233 39 Y C 1.648 177.556 175.900 0.014 0.000 1.101 39 Y CA 2.026 60.128 58.100 0.003 0.000 2.010 39 Y CB -2.375 36.097 38.460 0.020 0.000 1.622 39 Y HN 1.049 nan 8.280 nan 0.000 0.675 40 I N 0.452 121.017 120.570 -0.008 0.000 2.480 40 I HA 0.395 4.566 4.170 0.002 0.000 0.251 40 I C 1.624 177.780 176.117 0.066 0.000 1.124 40 I CA 1.612 62.928 61.300 0.026 0.000 1.444 40 I CB 0.457 38.470 38.000 0.022 0.000 1.098 40 I HN 1.632 nan 8.210 nan 0.000 0.428 41 G N -0.500 108.355 108.800 0.092 0.000 2.661 41 G HA2 -0.256 3.705 3.960 0.002 0.000 0.685 41 G HA3 -0.256 3.705 3.960 0.002 0.000 0.685 41 G C -0.374 174.603 174.900 0.128 0.000 1.298 41 G CA -0.525 44.657 45.100 0.136 0.000 0.855 41 G HN 0.075 nan 8.290 nan 0.000 0.560 42 Y N 1.614 121.900 120.300 -0.022 0.000 2.529 42 Y HA 0.219 4.771 4.550 0.002 0.000 0.290 42 Y C 2.765 178.502 175.900 -0.273 0.000 1.177 42 Y CA 1.525 59.437 58.100 -0.314 0.000 1.305 42 Y CB 0.058 37.969 38.460 -0.914 0.000 1.047 42 Y HN 0.841 nan 8.280 nan 0.000 0.522 43 G N 1.820 110.610 108.800 -0.017 0.000 2.631 43 G HA2 -0.290 3.672 3.960 0.002 0.000 0.219 43 G HA3 -0.290 3.672 3.960 0.002 0.000 0.219 43 G C -0.520 174.386 174.900 0.011 0.000 1.214 43 G CA 1.132 46.216 45.100 -0.026 0.000 0.785 43 G HN 0.265 nan 8.290 nan 0.000 0.596 44 P HA -0.101 nan 4.420 nan 0.000 0.215 44 P C 2.159 179.520 177.300 0.103 0.000 1.157 44 P CA 1.115 64.270 63.100 0.092 0.000 0.874 44 P CB -0.370 31.408 31.700 0.129 0.000 0.790 45 V N -0.552 119.425 119.914 0.104 0.000 2.469 45 V HA -0.206 3.915 4.120 0.002 0.000 0.251 45 V C 2.213 178.327 176.094 0.033 0.000 1.064 45 V CA 1.589 63.941 62.300 0.087 0.000 1.066 45 V CB -1.087 30.802 31.823 0.109 0.000 0.667 45 V HN 0.007 nan 8.190 nan 0.000 0.461 46 L N -1.114 120.104 121.223 -0.008 0.000 2.109 46 L HA -0.082 4.259 4.340 0.002 0.000 0.207 46 L C 2.477 179.395 176.870 0.080 0.000 1.086 46 L CA 1.138 55.968 54.840 -0.017 0.000 0.760 46 L CB -0.581 41.419 42.059 -0.099 0.000 0.910 46 L HN 0.230 nan 8.230 nan 0.000 0.437 47 V N -0.078 119.901 119.914 0.108 0.000 2.343 47 V HA -0.272 3.849 4.120 0.002 0.000 0.247 47 V C 2.656 178.938 176.094 0.314 0.000 1.051 47 V CA 1.661 64.087 62.300 0.210 0.000 1.036 47 V CB -0.632 31.266 31.823 0.125 0.000 0.654 47 V HN 0.436 nan 8.190 nan 0.000 0.451 48 R N -0.473 120.172 120.500 0.243 0.000 2.120 48 R HA -0.155 4.186 4.340 0.002 0.000 0.234 48 R C 2.258 178.629 176.300 0.119 0.000 1.123 48 R CA 1.506 57.788 56.100 0.303 0.000 0.975 48 R CB -0.280 30.106 30.300 0.144 0.000 0.866 48 R HN 0.457 nan 8.270 nan 0.000 0.446 49 L N 0.563 121.790 121.223 0.007 0.000 2.017 49 L HA -0.053 4.288 4.340 0.002 0.000 0.208 49 L C 2.215 179.051 176.870 -0.056 0.000 1.073 49 L CA 2.178 56.925 54.840 -0.155 0.000 0.745 49 L CB -0.733 41.203 42.059 -0.205 0.000 0.894 49 L HN 0.151 nan 8.230 nan 0.000 0.432 50 A N -0.179 122.713 122.820 0.121 0.000 1.940 50 A HA -0.265 4.056 4.320 0.002 0.000 0.219 50 A C 2.254 179.982 177.584 0.239 0.000 1.176 50 A CA 1.826 53.975 52.037 0.188 0.000 0.631 50 A CB -1.395 17.769 19.000 0.273 0.000 0.814 50 A HN 0.848 nan 8.150 nan 0.000 0.446 51 W N -0.258 121.172 121.300 0.218 0.000 2.409 51 W HA -0.139 4.522 4.660 0.002 0.000 0.299 51 W C 1.726 178.396 176.519 0.251 0.000 1.203 51 W CA 1.527 59.030 57.345 0.263 0.000 1.298 51 W CB -0.758 28.926 29.460 0.373 0.000 1.127 51 W HN 0.558 nan 8.180 nan 0.000 0.528 52 H N 1.428 120.153 119.070 -0.574 0.000 2.389 52 H HA -0.144 4.414 4.556 0.002 0.000 0.299 52 H C 2.277 177.395 175.328 -0.351 0.000 1.081 52 H CA 2.126 57.776 56.048 -0.663 0.000 1.345 52 H CB 0.091 29.560 29.762 -0.490 0.000 1.393 52 H HN 0.325 nan 8.280 nan 0.000 0.520 53 I N -1.755 118.742 120.570 -0.122 0.000 2.761 53 I HA -0.042 4.129 4.170 0.002 0.000 0.261 53 I C 1.920 178.050 176.117 0.022 0.000 1.198 53 I CA 0.925 62.199 61.300 -0.042 0.000 1.482 53 I CB 0.113 38.098 38.000 -0.025 0.000 1.100 53 I HN -0.091 nan 8.210 nan 0.000 0.445 54 S N 1.152 116.859 115.700 0.010 0.000 2.470 54 S HA 0.191 4.663 4.470 0.002 0.000 0.222 54 S C 1.904 176.558 174.600 0.089 0.000 1.024 54 S CA 0.618 58.855 58.200 0.062 0.000 0.931 54 S CB 0.007 63.263 63.200 0.094 0.000 0.791 54 S HN 0.678 nan 8.310 nan 0.000 0.513 55 G N 1.874 110.637 108.800 -0.061 0.000 2.956 55 G HA2 -0.020 3.941 3.960 0.002 0.000 0.207 55 G HA3 -0.020 3.941 3.960 0.002 0.000 0.207 55 G C 1.167 176.065 174.900 -0.004 0.000 1.162 55 G CA 0.984 46.052 45.100 -0.052 0.000 0.796 55 G HN 0.584 nan 8.290 nan 0.000 0.527 56 T N -3.997 110.574 114.554 0.029 0.000 3.081 56 T HA 0.024 4.375 4.350 0.002 0.000 0.250 56 T C 0.827 175.604 174.700 0.129 0.000 1.100 56 T CA -0.765 61.367 62.100 0.054 0.000 1.038 56 T CB 0.008 68.914 68.868 0.063 0.000 0.962 56 T HN 0.183 nan 8.240 nan 0.000 0.516 57 W N 3.084 124.371 121.300 -0.021 0.000 2.231 57 W HA 0.370 5.031 4.660 0.002 0.000 0.341 57 W C -0.498 175.988 176.519 -0.056 0.000 1.298 57 W CA -0.149 57.186 57.345 -0.016 0.000 1.266 57 W CB 0.331 29.791 29.460 -0.002 0.000 1.172 57 W HN 0.038 nan 8.180 nan 0.000 0.568 58 D N 4.808 124.731 120.400 -0.795 0.000 2.389 58 D HA 0.053 4.694 4.640 0.002 0.000 0.256 58 D C 0.973 176.493 176.300 -1.301 0.000 1.239 58 D CA -0.405 53.115 54.000 -0.800 0.000 0.925 58 D CB 0.888 41.481 40.800 -0.345 0.000 1.145 58 D HN 0.556 nan 8.370 nan 0.000 0.542 59 K N 2.017 121.416 120.400 -1.668 0.000 2.362 59 K HA -0.202 4.119 4.320 0.002 0.000 0.202 59 K C 0.510 176.660 176.600 -0.750 0.000 1.045 59 K CA 1.366 56.782 56.287 -1.452 0.000 0.936 59 K CB -0.151 31.791 32.500 -0.932 0.000 0.747 59 K HN 0.417 nan 8.250 nan 0.000 0.467 60 H N 0.988 119.791 119.070 -0.446 0.000 2.343 60 H HA -0.043 4.514 4.556 0.002 0.000 0.303 60 H C 1.014 176.215 175.328 -0.211 0.000 1.068 60 H CA 1.522 57.415 56.048 -0.258 0.000 1.359 60 H CB 0.143 29.784 29.762 -0.203 0.000 1.402 60 H HN 0.630 nan 8.280 nan 0.000 0.515 61 D N -1.860 118.468 120.400 -0.121 0.000 2.469 61 D HA 0.023 4.665 4.640 0.002 0.000 0.213 61 D C 0.166 176.400 176.300 -0.109 0.000 1.135 61 D CA -0.165 53.779 54.000 -0.093 0.000 0.834 61 D CB -0.148 40.616 40.800 -0.060 0.000 1.009 61 D HN 0.089 nan 8.370 nan 0.000 0.507 62 N N 0.138 118.716 118.700 -0.204 0.000 2.800 62 N HA -0.166 4.576 4.740 0.002 0.000 0.250 62 N C -0.797 174.788 175.510 0.126 0.000 1.078 62 N CA 1.315 54.355 53.050 -0.017 0.000 0.804 62 N CB -1.771 36.752 38.487 0.060 0.000 1.135 62 N HN 0.594 nan 8.380 nan 0.000 0.565 63 T N -2.434 112.125 114.554 0.008 0.000 2.913 63 T HA 0.671 5.022 4.350 0.002 0.000 0.287 63 T C 1.144 175.951 174.700 0.179 0.000 1.008 63 T CA 0.235 62.406 62.100 0.119 0.000 1.067 63 T CB 1.754 70.648 68.868 0.043 0.000 0.996 63 T HN 1.019 nan 8.240 nan 0.000 0.513 64 G N 0.310 109.255 108.800 0.241 0.000 2.632 64 G HA2 0.382 4.344 3.960 0.002 0.000 0.224 64 G HA3 0.382 4.344 3.960 0.002 0.000 0.224 64 G C 0.248 175.381 174.900 0.388 0.000 1.341 64 G CA -0.043 45.212 45.100 0.259 0.000 0.880 64 G HN 2.722 nan 8.290 nan 0.000 0.566 65 G N -2.723 106.275 108.800 0.331 0.000 2.710 65 G HA2 0.334 4.295 3.960 0.002 0.000 0.668 65 G HA3 0.334 4.295 3.960 0.002 0.000 0.668 65 G C 1.208 176.182 174.900 0.124 0.000 1.320 65 G CA 1.137 46.355 45.100 0.196 0.000 0.860 65 G HN 2.475 nan 8.290 nan 0.000 0.538 66 S N -1.217 114.522 115.700 0.064 0.000 2.428 66 S HA -0.071 4.401 4.470 0.002 0.000 0.230 66 S C 1.907 176.578 174.600 0.118 0.000 1.014 66 S CA 1.763 60.027 58.200 0.106 0.000 0.957 66 S CB -0.392 62.859 63.200 0.085 0.000 0.784 66 S HN 1.405 nan 8.310 nan 0.000 0.499 67 Y N 3.073 123.325 120.300 -0.081 0.000 2.003 67 Y HA -0.283 4.269 4.550 0.002 0.000 0.261 67 Y C 2.477 178.332 175.900 -0.074 0.000 1.211 67 Y CA 1.890 59.902 58.100 -0.146 0.000 1.098 67 Y CB -1.112 37.122 38.460 -0.377 0.000 0.925 67 Y HN 0.350 nan 8.280 nan 0.000 0.498 68 G N -1.699 107.151 108.800 0.083 0.000 2.598 68 G HA2 0.109 4.071 3.960 0.002 0.000 0.215 68 G HA3 0.109 4.071 3.960 0.002 0.000 0.215 68 G C 1.373 176.352 174.900 0.133 0.000 1.131 68 G CA 0.555 45.711 45.100 0.095 0.000 0.785 68 G HN 1.123 nan 8.290 nan 0.000 0.539 69 G N 0.120 109.025 108.800 0.175 0.000 2.203 69 G HA2 -0.347 3.615 3.960 0.002 0.000 0.263 69 G HA3 -0.347 3.615 3.960 0.002 0.000 0.263 69 G C 1.330 176.415 174.900 0.307 0.000 1.012 69 G CA 1.589 46.859 45.100 0.283 0.000 0.749 69 G HN 1.174 nan 8.290 nan 0.000 0.512 70 T N -3.076 111.670 114.554 0.321 0.000 2.946 70 T HA -0.264 4.087 4.350 0.002 0.000 0.271 70 T C 1.844 176.735 174.700 0.319 0.000 1.104 70 T CA 1.700 64.043 62.100 0.404 0.000 1.114 70 T CB -0.277 68.849 68.868 0.429 0.000 0.867 70 T HN 0.846 nan 8.240 nan 0.000 0.513 71 Y N 3.487 123.889 120.300 0.169 0.000 2.298 71 Y HA -0.216 4.335 4.550 0.002 0.000 0.287 71 Y C 2.534 178.467 175.900 0.055 0.000 1.164 71 Y CA 1.583 59.724 58.100 0.069 0.000 1.229 71 Y CB -0.407 37.961 38.460 -0.154 0.000 0.977 71 Y HN 0.320 nan 8.280 nan 0.000 0.538 72 R N -0.644 119.824 120.500 -0.053 0.000 2.241 72 R HA -0.112 4.230 4.340 0.002 0.000 0.224 72 R C -0.380 175.620 176.300 -0.499 0.000 1.101 72 R CA 0.504 56.414 56.100 -0.317 0.000 0.995 72 R CB -0.898 29.294 30.300 -0.179 0.000 0.870 72 R HN 0.215 nan 8.270 nan 0.000 0.463 73 F N 1.074 120.978 119.950 -0.076 0.000 2.375 73 F HA 0.321 4.849 4.527 0.002 0.000 0.333 73 F C 1.912 177.662 175.800 -0.083 0.000 1.104 73 F CA -0.009 57.949 58.000 -0.070 0.000 1.149 73 F CB 1.093 40.096 39.000 0.004 0.000 1.190 73 F HN -0.021 nan 8.300 nan 0.000 0.533 74 K N 2.362 122.841 120.400 0.132 0.000 2.020 74 K HA -0.213 4.108 4.320 0.002 0.000 0.212 74 K C 1.942 178.612 176.600 0.117 0.000 1.050 74 K CA 2.231 58.570 56.287 0.088 0.000 0.929 74 K CB -0.979 31.555 32.500 0.056 0.000 0.714 74 K HN 0.702 nan 8.250 nan 0.000 0.443 75 K N -0.080 120.387 120.400 0.110 0.000 2.000 75 K HA -0.268 4.053 4.320 0.002 0.000 0.218 75 K C 2.399 179.056 176.600 0.096 0.000 1.053 75 K CA 2.381 58.721 56.287 0.087 0.000 0.946 75 K CB -0.240 32.303 32.500 0.072 0.000 0.723 75 K HN 0.650 nan 8.250 nan 0.000 0.446 76 E N -0.673 119.604 120.200 0.129 0.000 2.072 76 E HA -0.181 4.170 4.350 0.002 0.000 0.191 76 E C 1.983 178.631 176.600 0.080 0.000 0.985 76 E CA 0.921 57.399 56.400 0.131 0.000 0.801 76 E CB -0.181 29.636 29.700 0.196 0.000 0.750 76 E HN 0.309 nan 8.360 nan 0.000 0.452 77 F N 1.840 121.655 119.950 -0.224 0.000 2.126 77 F HA -0.165 4.364 4.527 0.002 0.000 0.299 77 F C 1.678 177.374 175.800 -0.173 0.000 1.096 77 F CA 1.411 59.131 58.000 -0.468 0.000 1.255 77 F CB 0.030 38.638 39.000 -0.653 0.000 0.997 77 F HN 0.041 nan 8.300 nan 0.000 0.479 78 N N 0.528 119.232 118.700 0.007 0.000 2.383 78 N HA -0.066 4.676 4.740 0.002 0.000 0.192 78 N C -0.303 175.200 175.510 -0.012 0.000 1.141 78 N CA 0.267 53.308 53.050 -0.015 0.000 0.851 78 N CB -0.657 37.866 38.487 0.060 0.000 0.976 78 N HN 0.285 nan 8.380 nan 0.000 0.465 79 D N 1.737 122.138 120.400 0.003 0.000 2.487 79 D HA 0.014 4.656 4.640 0.002 0.000 0.243 79 D C -1.414 174.900 176.300 0.025 0.000 1.154 79 D CA -1.638 52.379 54.000 0.029 0.000 0.876 79 D CB 1.359 42.190 40.800 0.051 0.000 1.161 79 D HN 0.013 nan 8.370 nan 0.000 0.478 80 P HA -0.134 nan 4.420 nan 0.000 0.216 80 P C 1.019 178.360 177.300 0.068 0.000 1.150 80 P CA 1.122 64.246 63.100 0.040 0.000 0.843 80 P CB 0.128 31.853 31.700 0.041 0.000 0.787 81 S N -0.979 114.771 115.700 0.083 0.000 2.507 81 S HA -0.051 4.420 4.470 0.002 0.000 0.235 81 S C 1.398 176.137 174.600 0.233 0.000 0.988 81 S CA 0.764 59.049 58.200 0.141 0.000 0.944 81 S CB -0.753 62.492 63.200 0.076 0.000 0.762 81 S HN 0.233 nan 8.310 nan 0.000 0.526 82 N N 1.597 120.381 118.700 0.141 0.000 2.336 82 N HA 0.262 5.003 4.740 0.002 0.000 0.189 82 N C 0.373 175.879 175.510 -0.008 0.000 1.113 82 N CA 0.112 53.228 53.050 0.111 0.000 0.858 82 N CB -0.154 38.410 38.487 0.128 0.000 0.970 82 N HN 0.370 nan 8.380 nan 0.000 0.471 83 A N 0.327 123.150 122.820 0.006 0.000 2.591 83 A HA 0.322 4.644 4.320 0.002 0.000 0.244 83 A C 1.544 179.113 177.584 -0.026 0.000 1.031 83 A CA 1.106 53.133 52.037 -0.016 0.000 0.767 83 A CB -0.525 18.488 19.000 0.023 0.000 0.942 83 A HN 0.510 nan 8.150 nan 0.000 0.514 84 G N 1.200 109.975 108.800 -0.042 0.000 2.268 84 G HA2 -0.285 3.676 3.960 0.002 0.000 0.240 84 G HA3 -0.285 3.676 3.960 0.002 0.000 0.240 84 G C 0.901 175.790 174.900 -0.018 0.000 1.010 84 G CA 0.472 45.553 45.100 -0.032 0.000 0.618 84 G HN 0.854 nan 8.290 nan 0.000 0.516 85 L N 1.801 122.986 121.223 -0.063 0.000 2.275 85 L HA -0.106 4.235 4.340 0.002 0.000 0.215 85 L C 3.210 180.123 176.870 0.072 0.000 1.119 85 L CA 1.802 56.600 54.840 -0.069 0.000 0.790 85 L CB -0.494 41.436 42.059 -0.215 0.000 0.919 85 L HN 0.591 nan 8.230 nan 0.000 0.443 86 Q N -0.238 119.592 119.800 0.051 0.000 2.234 86 Q HA -0.214 4.128 4.340 0.002 0.000 0.206 86 Q C 1.281 177.480 176.000 0.332 0.000 0.980 86 Q CA 1.407 57.342 55.803 0.220 0.000 0.869 86 Q CB -0.757 28.059 28.738 0.130 0.000 0.912 86 Q HN 0.516 nan 8.270 nan 0.000 0.436 87 N N 1.119 119.957 118.700 0.230 0.000 2.331 87 N HA -0.046 4.696 4.740 0.002 0.000 0.180 87 N C 1.868 177.525 175.510 0.245 0.000 1.019 87 N CA 1.354 54.559 53.050 0.257 0.000 0.881 87 N CB -0.441 38.193 38.487 0.246 0.000 0.972 87 N HN 0.530 nan 8.380 nan 0.000 0.435 88 G N -0.329 108.591 108.800 0.200 0.000 2.430 88 G HA2 -0.169 3.792 3.960 0.002 0.000 0.216 88 G HA3 -0.169 3.792 3.960 0.002 0.000 0.216 88 G C 1.338 176.391 174.900 0.256 0.000 1.146 88 G CA -0.065 45.119 45.100 0.141 0.000 0.793 88 G HN 0.213 nan 8.290 nan 0.000 0.537 89 F N 2.160 122.232 119.950 0.204 0.000 2.051 89 F HA -0.061 4.467 4.527 0.002 0.000 0.296 89 F C 2.896 178.837 175.800 0.235 0.000 1.122 89 F CA 1.988 60.174 58.000 0.310 0.000 1.201 89 F CB -0.435 38.868 39.000 0.504 0.000 0.978 89 F HN 0.035 nan 8.300 nan 0.000 0.472 90 K N 0.002 120.581 120.400 0.299 0.000 2.113 90 K HA -0.261 4.061 4.320 0.002 0.000 0.208 90 K C 1.951 178.533 176.600 -0.030 0.000 1.047 90 K CA 1.608 57.961 56.287 0.109 0.000 0.928 90 K CB -1.585 31.036 32.500 0.201 0.000 0.716 90 K HN 0.555 nan 8.250 nan 0.000 0.446 91 F N 0.796 120.624 119.950 -0.202 0.000 2.134 91 F HA -0.022 4.506 4.527 0.002 0.000 0.299 91 F C 1.794 177.416 175.800 -0.297 0.000 1.097 91 F CA 1.480 59.238 58.000 -0.403 0.000 1.264 91 F CB -0.104 38.471 39.000 -0.708 0.000 1.001 91 F HN -0.026 nan 8.300 nan 0.000 0.479 92 L N -0.012 121.203 121.223 -0.013 0.000 2.240 92 L HA -0.100 4.241 4.340 0.002 0.000 0.211 92 L C 2.619 179.358 176.870 -0.218 0.000 1.106 92 L CA 1.133 55.916 54.840 -0.094 0.000 0.793 92 L CB -1.112 40.960 42.059 0.022 0.000 0.927 92 L HN 0.227 nan 8.230 nan 0.000 0.446 93 E N 1.523 121.540 120.200 -0.305 0.000 2.108 93 E HA -0.224 4.128 4.350 0.002 0.000 0.203 93 E C -0.493 176.000 176.600 -0.179 0.000 1.022 93 E CA 1.962 58.185 56.400 -0.295 0.000 0.823 93 E CB -1.853 27.608 29.700 -0.400 0.000 0.744 93 E HN 0.476 nan 8.360 nan 0.000 0.456 94 P HA 0.069 nan 4.420 nan 0.000 0.221 94 P C 1.704 178.919 177.300 -0.142 0.000 1.150 94 P CA 1.192 64.188 63.100 -0.174 0.000 0.800 94 P CB -0.278 31.293 31.700 -0.215 0.000 0.787 95 I N -1.061 119.421 120.570 -0.147 0.000 2.315 95 I HA -0.216 3.955 4.170 0.002 0.000 0.248 95 I C 2.731 178.886 176.117 0.064 0.000 1.117 95 I CA 1.288 62.562 61.300 -0.043 0.000 1.404 95 I CB -0.734 37.201 38.000 -0.109 0.000 1.071 95 I HN 0.028 nan 8.210 nan 0.000 0.419 96 H N 0.421 119.403 119.070 -0.148 0.000 2.353 96 H HA -0.188 4.370 4.556 0.002 0.000 0.300 96 H C 2.462 177.689 175.328 -0.167 0.000 1.090 96 H CA 1.268 57.212 56.048 -0.174 0.000 1.327 96 H CB 0.313 29.949 29.762 -0.210 0.000 1.383 96 H HN 0.013 nan 8.280 nan 0.000 0.508 97 K N 0.403 120.761 120.400 -0.070 0.000 2.103 97 K HA -0.178 4.144 4.320 0.002 0.000 0.207 97 K C 1.969 178.454 176.600 -0.192 0.000 1.048 97 K CA 1.582 57.779 56.287 -0.150 0.000 0.930 97 K CB -0.310 32.107 32.500 -0.138 0.000 0.716 97 K HN 0.547 nan 8.250 nan 0.000 0.444 98 E N -1.489 118.577 120.200 -0.224 0.000 2.152 98 E HA -0.056 4.295 4.350 0.002 0.000 0.192 98 E C -0.394 175.766 176.600 -0.733 0.000 0.983 98 E CA 0.842 56.950 56.400 -0.487 0.000 0.818 98 E CB 0.191 29.564 29.700 -0.545 0.000 0.758 98 E HN 0.480 nan 8.360 nan 0.000 0.467 99 F N -0.057 119.753 119.950 -0.233 0.000 2.523 99 F HA 0.298 4.826 4.527 0.002 0.000 0.322 99 F C -2.006 173.442 175.800 -0.586 0.000 1.361 99 F CA -2.216 55.500 58.000 -0.472 0.000 1.151 99 F CB 1.373 39.951 39.000 -0.704 0.000 1.391 99 F HN -0.047 nan 8.300 nan 0.000 0.566 100 P HA -0.172 nan 4.420 nan 0.000 0.223 100 P C 1.516 178.739 177.300 -0.129 0.000 1.144 100 P CA 1.332 64.292 63.100 -0.233 0.000 0.783 100 P CB -0.133 31.468 31.700 -0.163 0.000 0.771 101 W N -0.808 120.526 121.300 0.057 0.000 2.800 101 W HA 0.209 4.871 4.660 0.002 0.000 0.249 101 W C 0.582 177.169 176.519 0.113 0.000 1.294 101 W CA -0.581 56.800 57.345 0.060 0.000 1.402 101 W CB -1.250 28.232 29.460 0.037 0.000 1.126 101 W HN -0.109 nan 8.180 nan 0.000 0.652 102 I N 3.878 124.265 120.570 -0.306 0.000 2.529 102 I HA 0.012 4.184 4.170 0.002 0.000 0.284 102 I C 1.150 177.326 176.117 0.097 0.000 1.082 102 I CA 0.040 61.252 61.300 -0.146 0.000 1.406 102 I CB 1.031 38.721 38.000 -0.518 0.000 1.405 102 I HN -0.092 nan 8.210 nan 0.000 0.548 103 S N 4.229 120.008 115.700 0.133 0.000 2.614 103 S HA 0.186 4.657 4.470 0.002 0.000 0.265 103 S C 1.016 175.541 174.600 -0.126 0.000 1.303 103 S CA -0.379 57.851 58.200 0.050 0.000 1.000 103 S CB 1.576 64.787 63.200 0.019 0.000 0.935 103 S HN 0.727 nan 8.310 nan 0.000 0.551 104 S N 1.699 117.293 115.700 -0.177 0.000 2.356 104 S HA -0.013 4.458 4.470 0.002 0.000 0.223 104 S C 2.162 176.387 174.600 -0.625 0.000 1.032 104 S CA 1.334 59.212 58.200 -0.536 0.000 1.005 104 S CB -1.260 61.741 63.200 -0.332 0.000 0.867 104 S HN 0.962 nan 8.310 nan 0.000 0.449 105 G N 1.578 110.260 108.800 -0.197 0.000 2.442 105 G HA2 -0.233 3.728 3.960 0.002 0.000 0.219 105 G HA3 -0.233 3.728 3.960 0.002 0.000 0.219 105 G C 1.010 175.935 174.900 0.041 0.000 1.141 105 G CA 1.097 46.198 45.100 0.001 0.000 0.763 105 G HN 0.377 nan 8.290 nan 0.000 0.554 106 D N -0.179 120.243 120.400 0.036 0.000 2.144 106 D HA -0.060 4.582 4.640 0.002 0.000 0.200 106 D C 2.361 178.745 176.300 0.140 0.000 0.978 106 D CA 0.370 54.541 54.000 0.285 0.000 0.833 106 D CB -0.242 40.815 40.800 0.428 0.000 0.961 106 D HN 0.247 nan 8.370 nan 0.000 0.470 107 L N 0.005 121.111 121.223 -0.194 0.000 2.005 107 L HA -0.126 4.215 4.340 0.002 0.000 0.207 107 L C 1.945 178.725 176.870 -0.151 0.000 1.072 107 L CA 1.537 56.173 54.840 -0.340 0.000 0.744 107 L CB -0.711 40.928 42.059 -0.699 0.000 0.895 107 L HN -0.119 nan 8.230 nan 0.000 0.433 108 F N 0.186 120.122 119.950 -0.024 0.000 2.126 108 F HA -0.213 4.315 4.527 0.002 0.000 0.299 108 F C 2.931 178.752 175.800 0.035 0.000 1.096 108 F CA 1.298 59.307 58.000 0.014 0.000 1.255 108 F CB -1.824 37.206 39.000 0.051 0.000 0.997 108 F HN 0.372 nan 8.300 nan 0.000 0.479 109 S N -0.029 115.841 115.700 0.284 0.000 2.406 109 S HA -0.115 4.356 4.470 0.002 0.000 0.228 109 S C 1.943 176.632 174.600 0.149 0.000 1.020 109 S CA 0.814 59.170 58.200 0.261 0.000 0.965 109 S CB -0.939 62.479 63.200 0.362 0.000 0.798 109 S HN 0.301 nan 8.310 nan 0.000 0.488 110 L N 2.563 123.762 121.223 -0.040 0.000 2.217 110 L HA 0.293 4.635 4.340 0.002 0.000 0.211 110 L C 2.278 178.995 176.870 -0.255 0.000 1.107 110 L CA 1.600 56.177 54.840 -0.439 0.000 0.783 110 L CB -1.180 40.404 42.059 -0.792 0.000 0.919 110 L HN 0.368 nan 8.230 nan 0.000 0.442 111 G N -0.934 107.794 108.800 -0.121 0.000 2.422 111 G HA2 -0.167 3.794 3.960 0.002 0.000 0.218 111 G HA3 -0.167 3.794 3.960 0.002 0.000 0.218 111 G C 1.486 176.366 174.900 -0.032 0.000 1.140 111 G CA 0.498 45.542 45.100 -0.093 0.000 0.775 111 G HN 0.563 nan 8.290 nan 0.000 0.545 112 G N 0.506 109.358 108.800 0.087 0.000 2.404 112 G HA2 -0.137 3.824 3.960 0.002 0.000 0.215 112 G HA3 -0.137 3.824 3.960 0.002 0.000 0.215 112 G C 1.769 176.814 174.900 0.243 0.000 1.174 112 G CA 1.154 46.394 45.100 0.233 0.000 0.780 112 G HN 0.293 nan 8.290 nan 0.000 0.537 113 V N 1.146 121.188 119.914 0.214 0.000 2.295 113 V HA -0.195 3.927 4.120 0.002 0.000 0.246 113 V C 3.193 179.330 176.094 0.072 0.000 1.049 113 V CA 2.403 64.829 62.300 0.210 0.000 1.024 113 V CB -0.950 30.992 31.823 0.198 0.000 0.648 113 V HN 0.409 nan 8.190 nan 0.000 0.447 114 T N 0.473 114.957 114.554 -0.117 0.000 2.652 114 T HA -0.207 4.145 4.350 0.002 0.000 0.267 114 T C 2.090 176.658 174.700 -0.221 0.000 1.039 114 T CA 1.722 63.582 62.100 -0.399 0.000 1.153 114 T CB -0.576 67.845 68.868 -0.744 0.000 0.863 114 T HN 0.576 nan 8.240 nan 0.000 0.428 115 A N 1.278 124.011 122.820 -0.146 0.000 1.869 115 A HA -0.144 4.177 4.320 0.002 0.000 0.218 115 A C 2.634 180.165 177.584 -0.088 0.000 1.203 115 A CA 2.088 54.067 52.037 -0.097 0.000 0.638 115 A CB -1.338 17.627 19.000 -0.058 0.000 0.831 115 A HN 0.337 nan 8.150 nan 0.000 0.450 116 V N 0.108 119.955 119.914 -0.113 0.000 2.282 116 V HA -0.364 3.757 4.120 0.002 0.000 0.249 116 V C 2.700 178.639 176.094 -0.259 0.000 1.057 116 V CA 2.459 64.595 62.300 -0.273 0.000 1.032 116 V CB -1.037 30.540 31.823 -0.409 0.000 0.645 116 V HN 0.679 nan 8.190 nan 0.000 0.447 117 Q N -0.798 118.930 119.800 -0.119 0.000 2.119 117 Q HA -0.170 4.171 4.340 0.002 0.000 0.201 117 Q C 2.223 178.229 176.000 0.009 0.000 0.972 117 Q CA 1.107 56.887 55.803 -0.038 0.000 0.847 117 Q CB -0.176 28.642 28.738 0.133 0.000 0.903 117 Q HN 0.593 nan 8.270 nan 0.000 0.433 118 E N 0.323 120.526 120.200 0.006 0.000 2.274 118 E HA -0.031 4.320 4.350 0.002 0.000 0.194 118 E C 1.212 177.824 176.600 0.020 0.000 0.996 118 E CA 0.685 57.099 56.400 0.023 0.000 0.840 118 E CB 0.090 29.781 29.700 -0.015 0.000 0.772 118 E HN 0.406 nan 8.360 nan 0.000 0.491 119 M N 0.091 119.690 119.600 -0.002 0.000 2.571 119 M HA 0.030 4.512 4.480 0.002 0.000 0.235 119 M C -0.263 176.071 176.300 0.057 0.000 1.216 119 M CA 0.274 55.594 55.300 0.034 0.000 0.979 119 M CB 0.093 32.722 32.600 0.048 0.000 1.616 119 M HN -0.048 nan 8.290 nan 0.000 0.469 120 Q N -1.528 118.291 119.800 0.031 0.000 2.465 120 Q HA -0.148 4.193 4.340 0.002 0.000 0.248 120 Q C 0.541 176.533 176.000 -0.013 0.000 0.819 120 Q CA 0.372 56.209 55.803 0.056 0.000 1.219 120 Q CB -2.081 26.729 28.738 0.119 0.000 1.472 120 Q HN 0.764 nan 8.270 nan 0.000 0.630 121 G N 0.913 109.564 108.800 -0.248 0.000 2.525 121 G HA2 0.455 4.417 3.960 0.002 0.000 0.276 121 G HA3 0.455 4.417 3.960 0.002 0.000 0.276 121 G C -2.149 172.321 174.900 -0.716 0.000 1.388 121 G CA -0.526 44.100 45.100 -0.790 0.000 1.050 121 G HN 0.071 nan 8.290 nan 0.000 0.520 122 P HA 0.310 nan 4.420 nan 0.000 0.279 122 P C -0.829 176.318 177.300 -0.255 0.000 1.276 122 P CA -0.763 62.053 63.100 -0.473 0.000 0.801 122 P CB 0.855 32.295 31.700 -0.433 0.000 1.127 123 K N 1.010 121.350 120.400 -0.100 0.000 2.339 123 K HA 0.336 4.657 4.320 0.002 0.000 0.286 123 K C -0.013 176.579 176.600 -0.013 0.000 1.050 123 K CA -0.276 55.995 56.287 -0.027 0.000 0.956 123 K CB 0.027 32.526 32.500 -0.002 0.000 0.990 123 K HN 0.397 nan 8.250 nan 0.000 0.475 124 I N 5.959 126.557 120.570 0.047 0.000 2.354 124 I HA 0.228 4.400 4.170 0.002 0.000 0.286 124 I C -2.194 173.994 176.117 0.119 0.000 1.007 124 I CA -2.820 58.536 61.300 0.092 0.000 1.167 124 I CB 1.012 39.128 38.000 0.195 0.000 1.320 124 I HN 0.131 nan 8.210 nan 0.000 0.458 125 P HA 0.054 nan 4.420 nan 0.000 0.268 125 P C -0.952 176.401 177.300 0.087 0.000 1.205 125 P CA 0.138 63.243 63.100 0.008 0.000 0.771 125 P CB 0.634 32.284 31.700 -0.083 0.000 0.858 126 W N 3.930 125.149 121.300 -0.135 0.000 2.950 126 W HA 0.533 5.194 4.660 0.003 0.000 0.340 126 W C -1.012 175.350 176.519 -0.261 0.000 1.139 126 W CA -0.698 56.591 57.345 -0.095 0.000 1.188 126 W CB 1.839 31.395 29.460 0.160 0.000 1.426 126 W HN 0.197 nan 8.180 nan 0.000 0.531 127 R N 3.583 123.349 120.500 -1.223 0.000 2.621 127 R HA 0.587 4.928 4.340 0.002 0.000 0.292 127 R C -0.477 174.736 176.300 -1.812 0.000 0.969 127 R CA -0.739 54.564 56.100 -1.329 0.000 0.887 127 R CB 1.337 30.979 30.300 -1.096 0.000 1.180 127 R HN 0.659 nan 8.270 nan 0.000 0.450 128 C N -0.654 117.856 119.300 -1.316 0.000 2.325 128 C HA 0.949 5.410 4.460 0.002 0.000 0.370 128 C C 1.293 176.139 174.990 -0.239 0.000 1.217 128 C CA 0.409 58.926 59.018 -0.835 0.000 2.254 128 C CB 0.715 28.098 27.740 -0.595 0.000 2.282 128 C HN 1.041 nan 8.230 nan 0.000 0.564 129 G N 0.599 109.382 108.800 -0.029 0.000 2.273 129 G HA2 -0.074 3.888 3.960 0.002 0.000 0.162 129 G HA3 -0.074 3.888 3.960 0.002 0.000 0.162 129 G C -0.008 174.866 174.900 -0.043 0.000 1.006 129 G CA -0.508 44.614 45.100 0.037 0.000 0.704 129 G HN 0.916 nan 8.290 nan 0.000 0.487 130 R N 0.225 120.656 120.500 -0.115 0.000 2.590 130 R HA 0.502 4.844 4.340 0.002 0.000 0.274 130 R C -0.324 175.682 176.300 -0.489 0.000 1.061 130 R CA 0.016 55.889 56.100 -0.378 0.000 1.081 130 R CB 1.444 31.618 30.300 -0.210 0.000 0.984 130 R HN 0.072 nan 8.270 nan 0.000 0.448 131 V N 2.799 122.091 119.914 -1.037 0.000 2.487 131 V HA 0.091 4.212 4.120 0.002 0.000 0.298 131 V C -0.530 175.354 176.094 -0.350 0.000 1.028 131 V CA -1.019 60.962 62.300 -0.531 0.000 0.860 131 V CB 1.863 33.484 31.823 -0.337 0.000 0.991 131 V HN 0.668 nan 8.190 nan 0.000 0.427 132 D N 3.190 123.521 120.400 -0.117 0.000 2.493 132 D HA 0.336 4.977 4.640 0.002 0.000 0.240 132 D C 0.585 176.933 176.300 0.080 0.000 1.142 132 D CA 0.561 54.558 54.000 -0.004 0.000 0.872 132 D CB 0.917 41.736 40.800 0.033 0.000 1.173 132 D HN 0.803 nan 8.370 nan 0.000 0.467 133 T N -0.760 113.897 114.554 0.173 0.000 2.942 133 T HA 0.699 5.051 4.350 0.002 0.000 0.289 133 T C -2.690 172.199 174.700 0.316 0.000 1.044 133 T CA -2.205 60.030 62.100 0.225 0.000 1.023 133 T CB 1.717 70.725 68.868 0.234 0.000 1.123 133 T HN -0.043 nan 8.240 nan 0.000 0.512 134 P HA 0.202 nan 4.420 nan 0.000 0.270 134 P C 0.735 177.886 177.300 -0.249 0.000 1.223 134 P CA -0.275 62.871 63.100 0.077 0.000 0.785 134 P CB 0.477 32.190 31.700 0.022 0.000 0.923 135 E N 1.322 121.056 120.200 -0.777 0.000 2.219 135 E HA -0.282 4.070 4.350 0.002 0.000 0.198 135 E C 1.739 177.957 176.600 -0.637 0.000 0.998 135 E CA 1.957 57.432 56.400 -1.542 0.000 0.818 135 E CB -0.530 28.495 29.700 -1.125 0.000 0.741 135 E HN 0.582 nan 8.360 nan 0.000 0.477 136 D N -0.432 119.777 120.400 -0.318 0.000 2.218 136 D HA -0.149 4.492 4.640 0.002 0.000 0.204 136 D C 1.882 178.135 176.300 -0.078 0.000 0.976 136 D CA 1.624 55.534 54.000 -0.150 0.000 0.853 136 D CB -1.054 39.697 40.800 -0.081 0.000 0.939 136 D HN 0.427 nan 8.370 nan 0.000 0.481 137 T N -2.922 111.605 114.554 -0.046 0.000 3.169 137 T HA 0.197 4.548 4.350 0.002 0.000 0.250 137 T C 0.855 175.604 174.700 0.081 0.000 1.111 137 T CA 0.466 62.597 62.100 0.051 0.000 1.010 137 T CB -0.305 68.636 68.868 0.122 0.000 0.984 137 T HN 0.198 nan 8.240 nan 0.000 0.537 138 T N 5.574 120.149 114.554 0.035 0.000 2.817 138 T HA 0.291 4.643 4.350 0.002 0.000 0.295 138 T C -2.359 172.390 174.700 0.082 0.000 0.958 138 T CA -0.948 61.215 62.100 0.106 0.000 1.157 138 T CB 0.702 69.621 68.868 0.084 0.000 0.898 138 T HN 0.291 nan 8.240 nan 0.000 0.536 139 P HA 0.240 nan 4.420 nan 0.000 0.272 139 P C -0.336 177.001 177.300 0.062 0.000 1.230 139 P CA -0.458 62.688 63.100 0.077 0.000 0.788 139 P CB 0.556 32.306 31.700 0.084 0.000 0.949 140 D N 0.023 120.450 120.400 0.044 0.000 2.358 140 D HA 0.141 4.782 4.640 0.002 0.000 0.244 140 D C 0.359 176.685 176.300 0.043 0.000 1.163 140 D CA 0.039 54.063 54.000 0.039 0.000 0.945 140 D CB 0.007 40.824 40.800 0.028 0.000 1.152 140 D HN 0.322 nan 8.370 nan 0.000 0.451 141 N N -0.287 118.439 118.700 0.042 0.000 2.415 141 N HA 0.354 5.095 4.740 0.002 0.000 0.248 141 N C 0.860 176.396 175.510 0.042 0.000 1.271 141 N CA 0.123 53.198 53.050 0.042 0.000 0.913 141 N CB 0.686 39.197 38.487 0.041 0.000 1.129 141 N HN 0.594 nan 8.380 nan 0.000 0.444 142 G N -0.003 108.824 108.800 0.045 0.000 2.184 142 G HA2 -0.232 3.729 3.960 0.002 0.000 0.206 142 G HA3 -0.232 3.729 3.960 0.002 0.000 0.206 142 G C 0.780 175.729 174.900 0.082 0.000 0.995 142 G CA -0.355 44.782 45.100 0.062 0.000 0.651 142 G HN 0.563 nan 8.290 nan 0.000 0.511 143 R N -0.518 120.021 120.500 0.065 0.000 2.276 143 R HA 0.319 4.661 4.340 0.002 0.000 0.196 143 R C 0.976 177.387 176.300 0.184 0.000 0.961 143 R CA 0.141 56.298 56.100 0.094 0.000 1.024 143 R CB 0.141 30.467 30.300 0.043 0.000 0.940 143 R HN 0.398 nan 8.270 nan 0.000 0.480 144 L N 2.576 123.838 121.223 0.064 0.000 2.375 144 L HA 0.297 4.638 4.340 0.002 0.000 0.271 144 L C -1.986 174.865 176.870 -0.032 0.000 1.107 144 L CA -2.278 52.543 54.840 -0.032 0.000 0.806 144 L CB 0.380 42.238 42.059 -0.336 0.000 1.146 144 L HN -0.144 nan 8.230 nan 0.000 0.447 145 P HA 0.116 nan 4.420 nan 0.000 0.275 145 P C -1.240 176.042 177.300 -0.030 0.000 1.228 145 P CA -0.405 62.474 63.100 -0.368 0.000 0.786 145 P CB 0.627 31.854 31.700 -0.788 0.000 0.927 146 D N 0.604 121.015 120.400 0.017 0.000 2.283 146 D HA 0.293 4.934 4.640 0.002 0.000 0.248 146 D C 0.906 177.159 176.300 -0.077 0.000 1.072 146 D CA -0.326 53.643 54.000 -0.052 0.000 0.929 146 D CB 1.332 42.025 40.800 -0.178 0.000 1.182 146 D HN 0.334 nan 8.370 nan 0.000 0.433 147 A N 1.175 123.997 122.820 0.004 0.000 2.169 147 A HA -0.034 4.288 4.320 0.002 0.000 0.210 147 A C 0.723 178.306 177.584 -0.002 0.000 1.168 147 A CA 0.040 52.071 52.037 -0.010 0.000 0.813 147 A CB 0.072 19.003 19.000 -0.115 0.000 0.861 147 A HN 0.480 nan 8.150 nan 0.000 0.481 148 D N -0.179 120.235 120.400 0.024 0.000 2.676 148 D HA 0.289 4.930 4.640 0.002 0.000 0.239 148 D C 0.222 176.508 176.300 -0.022 0.000 1.213 148 D CA 0.179 54.211 54.000 0.053 0.000 0.835 148 D CB 0.046 40.889 40.800 0.072 0.000 1.009 148 D HN 0.098 nan 8.370 nan 0.000 0.479 149 K N 0.121 120.476 120.400 -0.075 0.000 2.296 149 K HA 0.486 4.807 4.320 0.002 0.000 0.243 149 K C -0.472 176.185 176.600 0.094 0.000 1.082 149 K CA -0.771 55.465 56.287 -0.085 0.000 0.929 149 K CB 0.951 33.183 32.500 -0.446 0.000 1.353 149 K HN 0.079 nan 8.250 nan 0.000 0.536 150 D N -1.333 119.168 120.400 0.169 0.000 2.553 150 D HA 0.388 5.029 4.640 0.002 0.000 0.249 150 D C 0.463 176.947 176.300 0.305 0.000 1.062 150 D CA -0.554 53.582 54.000 0.227 0.000 1.085 150 D CB 0.501 41.418 40.800 0.196 0.000 1.350 150 D HN 0.365 nan 8.370 nan 0.000 0.575 151 A N 0.027 123.018 122.820 0.286 0.000 1.927 151 A HA -0.082 4.240 4.320 0.002 0.000 0.220 151 A C 2.054 179.837 177.584 0.332 0.000 1.185 151 A CA 2.743 54.999 52.037 0.366 0.000 0.639 151 A CB -1.729 17.452 19.000 0.301 0.000 0.820 151 A HN 0.701 nan 8.150 nan 0.000 0.451 152 G N -1.935 107.011 108.800 0.244 0.000 2.418 152 G HA2 -0.277 3.684 3.960 0.002 0.000 0.217 152 G HA3 -0.277 3.684 3.960 0.002 0.000 0.217 152 G C 1.547 176.601 174.900 0.257 0.000 1.158 152 G CA 1.294 46.516 45.100 0.204 0.000 0.771 152 G HN 0.649 nan 8.290 nan 0.000 0.545 153 Y N 1.219 121.632 120.300 0.188 0.000 2.097 153 Y HA -0.167 4.384 4.550 0.002 0.000 0.282 153 Y C 2.844 178.914 175.900 0.284 0.000 1.152 153 Y CA 1.909 60.131 58.100 0.203 0.000 1.136 153 Y CB -0.392 38.169 38.460 0.168 0.000 0.975 153 Y HN 0.034 nan 8.280 nan 0.000 0.498 154 V N 1.153 121.350 119.914 0.472 0.000 2.332 154 V HA -0.345 3.776 4.120 0.002 0.000 0.248 154 V C 2.554 178.967 176.094 0.533 0.000 1.055 154 V CA 2.381 64.988 62.300 0.511 0.000 1.038 154 V CB -0.815 31.313 31.823 0.509 0.000 0.651 154 V HN 0.406 nan 8.190 nan 0.000 0.450 155 R N -0.285 120.479 120.500 0.439 0.000 2.070 155 R HA -0.175 4.166 4.340 0.002 0.000 0.233 155 R C 2.417 178.872 176.300 0.257 0.000 1.137 155 R CA 2.255 58.575 56.100 0.367 0.000 0.945 155 R CB -0.600 29.822 30.300 0.205 0.000 0.845 155 R HN 0.514 nan 8.270 nan 0.000 0.430 156 T N 0.748 115.396 114.554 0.156 0.000 2.652 156 T HA -0.184 4.167 4.350 0.002 0.000 0.267 156 T C 1.348 176.051 174.700 0.006 0.000 1.039 156 T CA 1.634 63.770 62.100 0.060 0.000 1.153 156 T CB -0.440 68.439 68.868 0.018 0.000 0.863 156 T HN 0.303 nan 8.240 nan 0.000 0.428 157 F N 1.223 121.053 119.950 -0.200 0.000 2.043 157 F HA -0.154 4.374 4.527 0.002 0.000 0.297 157 F C 1.777 177.467 175.800 -0.185 0.000 1.121 157 F CA 1.425 59.244 58.000 -0.301 0.000 1.199 157 F CB -0.597 38.088 39.000 -0.525 0.000 0.968 157 F HN 0.097 nan 8.300 nan 0.000 0.478 158 F N 0.507 120.564 119.950 0.179 0.000 2.307 158 F HA -0.203 4.326 4.527 0.002 0.000 0.301 158 F C 2.457 178.258 175.800 0.002 0.000 1.076 158 F CA 1.205 59.284 58.000 0.132 0.000 1.383 158 F CB -0.736 38.413 39.000 0.249 0.000 1.055 158 F HN 0.100 nan 8.300 nan 0.000 0.526 159 Q N 0.081 119.948 119.800 0.111 0.000 2.167 159 Q HA -0.150 4.192 4.340 0.002 0.000 0.202 159 Q C 2.325 178.284 176.000 -0.069 0.000 0.970 159 Q CA 0.954 56.786 55.803 0.049 0.000 0.855 159 Q CB -0.440 28.321 28.738 0.038 0.000 0.911 159 Q HN 0.357 nan 8.270 nan 0.000 0.438 160 R N -0.024 120.353 120.500 -0.205 0.000 2.241 160 R HA -0.038 4.303 4.340 0.002 0.000 0.224 160 R C 1.135 177.272 176.300 -0.271 0.000 1.101 160 R CA 0.643 56.550 56.100 -0.322 0.000 0.995 160 R CB 0.109 30.150 30.300 -0.433 0.000 0.870 160 R HN 0.215 nan 8.270 nan 0.000 0.463 161 L N -0.607 120.583 121.223 -0.054 0.000 2.857 161 L HA 0.205 4.547 4.340 0.002 0.000 0.249 161 L C -0.081 176.986 176.870 0.329 0.000 1.172 161 L CA -0.147 54.857 54.840 0.273 0.000 0.980 161 L CB 0.072 42.311 42.059 0.299 0.000 1.299 161 L HN 0.194 nan 8.230 nan 0.000 0.535 162 N N 0.168 118.976 118.700 0.180 0.000 2.741 162 N HA -0.147 4.595 4.740 0.002 0.000 0.250 162 N C -0.233 175.376 175.510 0.165 0.000 1.115 162 N CA 0.573 53.723 53.050 0.168 0.000 0.724 162 N CB -0.249 38.375 38.487 0.227 0.000 1.090 162 N HN 0.164 nan 8.380 nan 0.000 0.558 163 M N 0.610 120.335 119.600 0.209 0.000 2.336 163 M HA 0.318 4.800 4.480 0.002 0.000 0.342 163 M C 0.661 177.057 176.300 0.159 0.000 1.128 163 M CA -0.632 54.778 55.300 0.184 0.000 1.016 163 M CB 1.309 34.047 32.600 0.230 0.000 1.665 163 M HN 0.182 nan 8.290 nan 0.000 0.445 164 N N 1.265 120.031 118.700 0.110 0.000 2.495 164 N HA 0.195 4.937 4.740 0.002 0.000 0.294 164 N C 0.138 175.722 175.510 0.124 0.000 1.276 164 N CA -0.258 52.856 53.050 0.106 0.000 0.973 164 N CB 0.305 38.838 38.487 0.076 0.000 1.143 164 N HN 0.371 nan 8.380 nan 0.000 0.589 165 D N -0.587 119.898 120.400 0.142 0.000 2.104 165 D HA -0.185 4.457 4.640 0.002 0.000 0.194 165 D C 1.800 178.212 176.300 0.187 0.000 0.994 165 D CA 1.507 55.654 54.000 0.244 0.000 0.830 165 D CB -0.261 40.634 40.800 0.159 0.000 0.959 165 D HN 0.686 nan 8.370 nan 0.000 0.452 166 R N 1.044 121.615 120.500 0.118 0.000 2.081 166 R HA -0.140 4.202 4.340 0.002 0.000 0.235 166 R C 1.928 178.306 176.300 0.130 0.000 1.131 166 R CA 1.477 57.647 56.100 0.117 0.000 0.960 166 R CB -0.036 30.325 30.300 0.100 0.000 0.856 166 R HN 0.184 nan 8.270 nan 0.000 0.436 167 E N -0.130 120.113 120.200 0.072 0.000 2.077 167 E HA -0.156 4.195 4.350 0.002 0.000 0.193 167 E C 2.049 178.596 176.600 -0.087 0.000 0.989 167 E CA 1.539 57.951 56.400 0.021 0.000 0.800 167 E CB -0.006 29.706 29.700 0.019 0.000 0.746 167 E HN 0.150 nan 8.360 nan 0.000 0.452 168 V N 0.990 120.796 119.914 -0.180 0.000 2.287 168 V HA -0.247 3.874 4.120 0.002 0.000 0.248 168 V C 2.313 178.201 176.094 -0.343 0.000 1.053 168 V CA 1.457 63.457 62.300 -0.499 0.000 1.027 168 V CB -0.351 31.178 31.823 -0.489 0.000 0.646 168 V HN 0.146 nan 8.190 nan 0.000 0.447 169 V N 0.121 119.963 119.914 -0.120 0.000 2.358 169 V HA -0.211 3.911 4.120 0.002 0.000 0.246 169 V C 2.660 178.926 176.094 0.287 0.000 1.047 169 V CA 1.816 64.142 62.300 0.043 0.000 1.035 169 V CB -1.127 30.753 31.823 0.095 0.000 0.658 169 V HN 0.552 nan 8.190 nan 0.000 0.452 170 A N 0.025 123.053 122.820 0.347 0.000 1.858 170 A HA -0.169 4.152 4.320 0.002 0.000 0.216 170 A C 2.228 180.068 177.584 0.427 0.000 1.190 170 A CA 1.848 54.146 52.037 0.435 0.000 0.617 170 A CB -0.630 18.547 19.000 0.295 0.000 0.827 170 A HN 0.476 nan 8.150 nan 0.000 0.443 171 L N -1.870 119.420 121.223 0.111 0.000 2.079 171 L HA -0.221 4.120 4.340 0.002 0.000 0.210 171 L C 2.755 179.514 176.870 -0.185 0.000 1.081 171 L CA 1.752 56.585 54.840 -0.011 0.000 0.752 171 L CB -0.392 41.535 42.059 -0.221 0.000 0.896 171 L HN 0.424 nan 8.230 nan 0.000 0.433 172 M N -0.064 119.329 119.600 -0.345 0.000 2.296 172 M HA -0.069 4.412 4.480 0.002 0.000 0.265 172 M C 1.928 177.552 176.300 -1.126 0.000 1.064 172 M CA 1.331 56.203 55.300 -0.713 0.000 1.109 172 M CB -0.537 31.732 32.600 -0.552 0.000 1.396 172 M HN 0.162 nan 8.290 nan 0.000 0.430 173 G N -0.948 107.454 108.800 -0.664 0.000 2.586 173 G HA2 -0.064 3.897 3.960 0.002 0.000 0.215 173 G HA3 -0.064 3.897 3.960 0.002 0.000 0.215 173 G C 1.458 175.855 174.900 -0.837 0.000 1.128 173 G CA 0.723 45.253 45.100 -0.949 0.000 0.774 173 G HN 0.606 nan 8.290 nan 0.000 0.543 174 A N 0.050 122.475 122.820 -0.657 0.000 2.125 174 A HA -0.040 4.281 4.320 0.002 0.000 0.219 174 A C 1.778 178.975 177.584 -0.645 0.000 1.156 174 A CA 1.081 52.788 52.037 -0.550 0.000 0.671 174 A CB -0.669 18.168 19.000 -0.270 0.000 0.794 174 A HN 0.624 nan 8.150 nan 0.000 0.459 175 H N -1.081 117.298 119.070 -1.152 0.000 2.561 175 H HA 0.099 4.656 4.556 0.002 0.000 0.278 175 H C 2.211 176.940 175.328 -0.998 0.000 1.014 175 H CA 0.133 55.256 56.048 -1.541 0.000 1.211 175 H CB 0.168 28.669 29.762 -2.102 0.000 1.365 175 H HN 0.606 nan 8.280 nan 0.000 0.594 176 A N 0.926 123.418 122.820 -0.547 0.000 2.015 176 A HA -0.022 4.300 4.320 0.002 0.000 0.219 176 A C 0.970 178.474 177.584 -0.134 0.000 1.163 176 A CA 0.441 52.322 52.037 -0.260 0.000 0.646 176 A CB -0.235 18.556 19.000 -0.349 0.000 0.806 176 A HN 0.193 nan 8.150 nan 0.000 0.448 177 L N -0.948 120.167 121.223 -0.181 0.000 2.350 177 L HA 0.562 4.903 4.340 0.002 0.000 0.275 177 L C 1.371 178.313 176.870 0.121 0.000 1.099 177 L CA 0.057 54.880 54.840 -0.028 0.000 0.808 177 L CB 0.364 42.403 42.059 -0.033 0.000 1.149 177 L HN 0.540 nan 8.230 nan 0.000 0.442 178 G N 2.409 111.302 108.800 0.156 0.000 2.574 178 G HA2 -0.262 3.700 3.960 0.002 0.000 0.282 178 G HA3 -0.262 3.700 3.960 0.002 0.000 0.282 178 G C -0.477 174.594 174.900 0.285 0.000 1.257 178 G CA 0.547 45.774 45.100 0.212 0.000 0.956 178 G HN 1.065 nan 8.290 nan 0.000 0.560 179 K N -2.185 118.347 120.400 0.220 0.000 2.614 179 K HA 0.663 4.985 4.320 0.002 0.000 0.293 179 K C -0.344 176.052 176.600 -0.339 0.000 1.045 179 K CA -0.152 56.059 56.287 -0.126 0.000 0.880 179 K CB 0.809 33.136 32.500 -0.289 0.000 1.552 179 K HN 1.359 nan 8.250 nan 0.000 0.404 180 T N -0.940 113.246 114.554 -0.614 0.000 2.934 180 T HA 0.510 4.862 4.350 0.002 0.000 0.283 180 T C -0.755 173.644 174.700 -0.502 0.000 1.005 180 T CA -0.496 61.378 62.100 -0.377 0.000 1.041 180 T CB 0.576 69.260 68.868 -0.306 0.000 1.042 180 T HN 0.613 nan 8.240 nan 0.000 0.505 181 H N 0.938 120.004 119.070 -0.007 0.000 2.744 181 H HA 0.421 4.979 4.556 0.002 0.000 0.339 181 H C 0.597 175.927 175.328 0.004 0.000 1.004 181 H CA -0.899 55.142 56.048 -0.011 0.000 1.257 181 H CB 1.438 31.197 29.762 -0.006 0.000 1.552 181 H HN 0.472 nan 8.280 nan 0.000 0.522 182 L N 2.796 124.063 121.223 0.074 0.000 2.010 182 L HA -0.311 4.030 4.340 0.002 0.000 0.219 182 L C 2.437 179.325 176.870 0.031 0.000 1.077 182 L CA 2.740 57.593 54.840 0.022 0.000 0.773 182 L CB -0.545 41.504 42.059 -0.016 0.000 0.892 182 L HN 0.823 nan 8.230 nan 0.000 0.436 183 K N -1.260 119.170 120.400 0.049 0.000 2.209 183 K HA -0.135 4.186 4.320 0.002 0.000 0.204 183 K C 1.803 178.428 176.600 0.041 0.000 1.048 183 K CA 1.756 58.062 56.287 0.032 0.000 0.940 183 K CB -0.955 31.559 32.500 0.024 0.000 0.729 183 K HN 0.572 nan 8.250 nan 0.000 0.451 184 N N 0.017 118.762 118.700 0.075 0.000 2.245 184 N HA -0.067 4.674 4.740 0.002 0.000 0.185 184 N C 1.878 177.448 175.510 0.100 0.000 1.036 184 N CA 2.146 55.242 53.050 0.077 0.000 0.857 184 N CB 0.222 38.764 38.487 0.091 0.000 1.015 184 N HN 0.566 nan 8.380 nan 0.000 0.436 185 S N -1.969 113.816 115.700 0.143 0.000 2.603 185 S HA 0.401 4.872 4.470 0.002 0.000 0.232 185 S C 1.140 175.808 174.600 0.113 0.000 1.016 185 S CA 0.295 58.605 58.200 0.183 0.000 0.976 185 S CB 0.954 64.337 63.200 0.305 0.000 0.921 185 S HN 0.414 nan 8.310 nan 0.000 0.516 186 G N 0.419 109.212 108.800 -0.011 0.000 2.132 186 G HA2 -0.221 3.741 3.960 0.002 0.000 0.228 186 G HA3 -0.221 3.741 3.960 0.002 0.000 0.228 186 G C -0.351 174.218 174.900 -0.552 0.000 1.000 186 G CA 0.148 45.106 45.100 -0.236 0.000 0.693 186 G HN 0.561 nan 8.290 nan 0.000 0.515 187 Y N -0.976 119.305 120.300 -0.032 0.000 2.524 187 Y HA 0.690 5.242 4.550 0.002 0.000 0.347 187 Y C -0.087 175.744 175.900 -0.116 0.000 1.005 187 Y CA -1.193 56.860 58.100 -0.079 0.000 1.025 187 Y CB 2.333 40.737 38.460 -0.094 0.000 1.275 187 Y HN 0.132 nan 8.280 nan 0.000 0.460 188 E N 1.143 121.345 120.200 0.003 0.000 2.275 188 E HA 0.720 5.071 4.350 0.002 0.000 0.270 188 E C -0.583 175.932 176.600 -0.143 0.000 0.882 188 E CA -0.286 56.061 56.400 -0.088 0.000 0.758 188 E CB 1.855 31.514 29.700 -0.068 0.000 1.195 188 E HN 0.940 nan 8.360 nan 0.000 0.419 189 G N 3.807 112.468 108.800 -0.231 0.000 2.428 189 G HA2 0.092 4.054 3.960 0.002 0.000 0.681 189 G HA3 0.092 4.054 3.960 0.002 0.000 0.681 189 G C -3.068 171.611 174.900 -0.368 0.000 1.340 189 G CA -0.505 44.460 45.100 -0.225 0.000 0.915 189 G HN 0.489 nan 8.290 nan 0.000 0.645 190 P HA 0.375 nan 4.420 nan 0.000 0.280 190 P C 0.351 177.570 177.300 -0.135 0.000 1.272 190 P CA -0.630 62.364 63.100 -0.177 0.000 0.819 190 P CB 1.030 32.741 31.700 0.018 0.000 1.122 191 W N -0.120 121.175 121.300 -0.007 0.000 3.077 191 W HA 0.280 4.942 4.660 0.002 0.000 0.266 191 W C 0.803 177.180 176.519 -0.238 0.000 1.300 191 W CA 0.461 57.810 57.345 0.006 0.000 1.586 191 W CB 0.682 30.176 29.460 0.056 0.000 1.103 191 W HN 0.502 nan 8.180 nan 0.000 0.652 192 G N -1.452 107.229 108.800 -0.198 0.000 2.489 192 G HA2 0.396 4.357 3.960 0.002 0.000 0.305 192 G HA3 0.396 4.357 3.960 0.002 0.000 0.305 192 G C 0.038 174.702 174.900 -0.392 0.000 1.311 192 G CA -0.015 44.627 45.100 -0.764 0.000 0.813 192 G HN -0.133 nan 8.290 nan 0.000 0.480 193 A N -0.656 122.001 122.820 -0.272 0.000 1.861 193 A HA 0.596 4.918 4.320 0.002 0.000 0.212 193 A C 1.859 179.457 177.584 0.023 0.000 1.199 193 A CA 1.968 54.020 52.037 0.026 0.000 0.613 193 A CB -0.628 18.444 19.000 0.119 0.000 0.846 193 A HN 1.967 nan 8.150 nan 0.000 0.446 194 A N 1.648 124.467 122.820 -0.001 0.000 3.004 194 A HA 0.346 4.668 4.320 0.002 0.000 0.286 194 A C 0.514 178.105 177.584 0.012 0.000 1.632 194 A CA -0.117 51.930 52.037 0.016 0.000 1.339 194 A CB -0.817 18.193 19.000 0.016 0.000 1.136 194 A HN 0.573 nan 8.150 nan 0.000 0.577 195 N N 0.972 119.689 118.700 0.029 0.000 2.449 195 N HA -0.073 4.668 4.740 0.002 0.000 0.191 195 N C 0.011 175.549 175.510 0.047 0.000 1.161 195 N CA 0.479 53.554 53.050 0.041 0.000 0.863 195 N CB -0.074 38.456 38.487 0.072 0.000 0.980 195 N HN 0.578 nan 8.380 nan 0.000 0.458 196 N N -0.866 117.861 118.700 0.046 0.000 2.387 196 N HA 0.099 4.841 4.740 0.002 0.000 0.259 196 N C -1.088 174.459 175.510 0.062 0.000 1.369 196 N CA -0.721 52.363 53.050 0.056 0.000 0.867 196 N CB 0.191 38.714 38.487 0.059 0.000 1.341 196 N HN 0.013 nan 8.380 nan 0.000 0.495 197 V N -0.289 119.662 119.914 0.061 0.000 2.686 197 V HA 0.601 4.722 4.120 0.002 0.000 0.306 197 V C -1.462 174.692 176.094 0.100 0.000 1.065 197 V CA -1.072 61.282 62.300 0.089 0.000 0.894 197 V CB 1.553 33.426 31.823 0.085 0.000 1.004 197 V HN 0.098 nan 8.190 nan 0.000 0.424 198 F N 6.867 126.807 119.950 -0.016 0.000 2.466 198 F HA 0.655 5.183 4.527 0.002 0.000 0.363 198 F C 0.731 176.630 175.800 0.164 0.000 1.109 198 F CA 1.204 59.179 58.000 -0.042 0.000 1.161 198 F CB 0.753 39.603 39.000 -0.250 0.000 1.117 198 F HN 0.907 nan 8.300 nan 0.000 0.539 199 T N 1.076 115.632 114.554 0.003 0.000 2.681 199 T HA 0.240 4.592 4.350 0.002 0.000 0.296 199 T C 0.174 174.964 174.700 0.149 0.000 1.157 199 T CA -0.767 61.456 62.100 0.205 0.000 1.025 199 T CB 1.235 70.163 68.868 0.099 0.000 1.441 199 T HN 0.411 nan 8.240 nan 0.000 0.504 200 N N -0.479 118.321 118.700 0.167 0.000 2.313 200 N HA 0.050 4.791 4.740 0.002 0.000 0.207 200 N C 0.988 176.498 175.510 0.000 0.000 1.141 200 N CA 0.060 53.150 53.050 0.067 0.000 0.830 200 N CB -0.210 38.351 38.487 0.123 0.000 1.008 200 N HN 0.826 nan 8.380 nan 0.000 0.481 201 E N 0.151 120.326 120.200 -0.042 0.000 2.169 201 E HA -0.275 4.076 4.350 0.002 0.000 0.202 201 E C 1.035 177.581 176.600 -0.090 0.000 1.016 201 E CA 1.077 57.443 56.400 -0.057 0.000 0.817 201 E CB -0.219 29.438 29.700 -0.073 0.000 0.736 201 E HN 0.415 nan 8.360 nan 0.000 0.462 202 F N 0.488 120.205 119.950 -0.388 0.000 2.043 202 F HA -0.320 4.208 4.527 0.002 0.000 0.297 202 F C 1.823 177.374 175.800 -0.415 0.000 1.118 202 F CA 2.118 59.812 58.000 -0.509 0.000 1.202 202 F CB -0.723 37.734 39.000 -0.905 0.000 0.965 202 F HN 0.098 nan 8.300 nan 0.000 0.482 203 Y N 0.267 120.499 120.300 -0.114 0.000 2.128 203 Y HA -0.232 4.319 4.550 0.002 0.000 0.284 203 Y C 2.471 178.292 175.900 -0.132 0.000 1.154 203 Y CA 1.655 59.654 58.100 -0.168 0.000 1.149 203 Y CB -1.297 37.104 38.460 -0.098 0.000 0.976 203 Y HN 0.079 nan 8.280 nan 0.000 0.505 204 L N -0.169 121.086 121.223 0.053 0.000 2.013 204 L HA -0.293 4.048 4.340 0.002 0.000 0.212 204 L C 2.148 179.039 176.870 0.034 0.000 1.073 204 L CA 1.546 56.408 54.840 0.036 0.000 0.753 204 L CB -0.619 41.457 42.059 0.029 0.000 0.890 204 L HN 0.257 nan 8.230 nan 0.000 0.432 205 N N -0.218 118.490 118.700 0.013 0.000 2.084 205 N HA -0.181 4.560 4.740 0.002 0.000 0.190 205 N C 1.706 177.402 175.510 0.311 0.000 1.030 205 N CA 1.022 54.152 53.050 0.133 0.000 0.849 205 N CB -0.503 38.063 38.487 0.131 0.000 1.012 205 N HN 0.077 nan 8.380 nan 0.000 0.423 206 L N 0.962 122.228 121.223 0.071 0.000 2.042 206 L HA -0.044 4.297 4.340 0.002 0.000 0.210 206 L C 1.887 178.860 176.870 0.172 0.000 1.076 206 L CA 1.404 56.258 54.840 0.023 0.000 0.749 206 L CB -0.693 41.124 42.059 -0.405 0.000 0.893 206 L HN 0.188 nan 8.230 nan 0.000 0.432 207 L N -1.677 119.592 121.223 0.077 0.000 2.270 207 L HA -0.064 4.277 4.340 0.002 0.000 0.210 207 L C 1.646 178.565 176.870 0.083 0.000 1.104 207 L CA 0.873 55.751 54.840 0.062 0.000 0.804 207 L CB -0.324 41.748 42.059 0.021 0.000 0.937 207 L HN 0.363 nan 8.230 nan 0.000 0.450 208 N N -1.445 117.305 118.700 0.084 0.000 2.322 208 N HA 0.030 4.771 4.740 0.002 0.000 0.181 208 N C 0.172 175.656 175.510 -0.043 0.000 1.088 208 N CA -0.155 52.911 53.050 0.026 0.000 0.885 208 N CB 0.645 39.141 38.487 0.016 0.000 1.013 208 N HN 0.205 nan 8.380 nan 0.000 0.472 209 E N 1.113 121.243 120.200 -0.117 0.000 2.314 209 E HA 0.061 4.412 4.350 0.002 0.000 0.262 209 E C -0.914 175.394 176.600 -0.486 0.000 1.093 209 E CA -0.138 55.985 56.400 -0.462 0.000 0.908 209 E CB 1.066 30.159 29.700 -1.012 0.000 1.091 209 E HN 0.026 nan 8.360 nan 0.000 0.425 210 D N 1.391 121.524 120.400 -0.445 0.000 2.467 210 D HA 0.156 4.797 4.640 0.002 0.000 0.220 210 D C -1.252 174.910 176.300 -0.230 0.000 1.103 210 D CA -0.442 53.435 54.000 -0.204 0.000 0.886 210 D CB 0.007 40.736 40.800 -0.118 0.000 1.025 210 D HN 0.182 nan 8.370 nan 0.000 0.514 211 W N 3.589 124.969 121.300 0.134 0.000 2.315 211 W HA 0.441 5.102 4.660 0.002 0.000 0.316 211 W C 0.384 177.073 176.519 0.283 0.000 1.211 211 W CA -0.958 56.514 57.345 0.211 0.000 1.201 211 W CB 1.018 30.623 29.460 0.241 0.000 1.184 211 W HN 0.036 nan 8.180 nan 0.000 0.544 212 K N 2.684 123.366 120.400 0.469 0.000 2.376 212 K HA 0.410 4.732 4.320 0.002 0.000 0.257 212 K C -1.173 175.445 176.600 0.030 0.000 0.939 212 K CA -0.888 55.544 56.287 0.242 0.000 0.809 212 K CB 1.278 33.834 32.500 0.095 0.000 1.121 212 K HN 0.389 nan 8.250 nan 0.000 0.425 213 L N 3.725 124.752 121.223 -0.326 0.000 2.367 213 L HA 0.328 4.669 4.340 0.002 0.000 0.275 213 L C -0.753 175.870 176.870 -0.412 0.000 1.129 213 L CA 0.892 55.226 54.840 -0.842 0.000 0.839 213 L CB 0.130 41.404 42.059 -1.308 0.000 1.133 213 L HN 0.749 nan 8.230 nan 0.000 0.453 214 E N 3.763 123.747 120.200 -0.360 0.000 2.449 214 E HA 0.474 4.825 4.350 0.002 0.000 0.278 214 E C -1.463 175.021 176.600 -0.193 0.000 0.992 214 E CA -1.176 55.097 56.400 -0.212 0.000 0.807 214 E CB 1.368 30.992 29.700 -0.127 0.000 1.350 214 E HN 0.351 nan 8.360 nan 0.000 0.462 215 K N 1.211 121.527 120.400 -0.141 0.000 2.110 215 K HA 0.292 4.614 4.320 0.002 0.000 0.263 215 K C -0.459 176.077 176.600 -0.107 0.000 0.975 215 K CA -0.581 55.632 56.287 -0.124 0.000 0.895 215 K CB 0.985 33.422 32.500 -0.106 0.000 1.060 215 K HN 0.547 nan 8.250 nan 0.000 0.448 216 N N -0.049 118.580 118.700 -0.117 0.000 2.530 216 N HA 0.110 4.851 4.740 0.002 0.000 0.283 216 N C 0.161 175.606 175.510 -0.108 0.000 1.238 216 N CA -0.478 52.507 53.050 -0.109 0.000 0.971 216 N CB 0.405 38.822 38.487 -0.117 0.000 1.195 216 N HN 0.321 nan 8.380 nan 0.000 0.583 217 D N -0.847 119.496 120.400 -0.094 0.000 2.311 217 D HA -0.098 4.544 4.640 0.002 0.000 0.212 217 D C 0.926 177.170 176.300 -0.093 0.000 0.972 217 D CA 1.242 55.193 54.000 -0.082 0.000 0.887 217 D CB -0.231 40.531 40.800 -0.064 0.000 0.915 217 D HN 0.686 nan 8.370 nan 0.000 0.497 218 A N 0.276 123.018 122.820 -0.130 0.000 2.275 218 A HA 0.065 4.386 4.320 0.002 0.000 0.212 218 A C 0.809 178.307 177.584 -0.144 0.000 1.201 218 A CA 0.142 52.094 52.037 -0.142 0.000 0.843 218 A CB -0.173 18.711 19.000 -0.194 0.000 0.873 218 A HN 0.160 nan 8.150 nan 0.000 0.492 219 N N -0.492 118.126 118.700 -0.136 0.000 2.861 219 N HA -0.122 4.619 4.740 0.002 0.000 0.247 219 N C -1.286 174.142 175.510 -0.137 0.000 1.117 219 N CA 0.769 53.749 53.050 -0.117 0.000 0.703 219 N CB -1.515 36.920 38.487 -0.086 0.000 1.052 219 N HN 0.518 nan 8.380 nan 0.000 0.555 220 N N 0.648 119.234 118.700 -0.192 0.000 2.272 220 N HA 0.280 5.021 4.740 0.002 0.000 0.305 220 N C -0.751 174.677 175.510 -0.137 0.000 1.103 220 N CA -0.464 52.464 53.050 -0.203 0.000 0.791 220 N CB 1.108 39.306 38.487 -0.481 0.000 1.356 220 N HN 0.175 nan 8.380 nan 0.000 0.486 221 E N 1.054 121.216 120.200 -0.064 0.000 2.313 221 E HA 0.255 4.606 4.350 0.002 0.000 0.272 221 E C -0.233 176.366 176.600 -0.002 0.000 1.038 221 E CA -0.348 55.991 56.400 -0.102 0.000 0.863 221 E CB 1.300 30.891 29.700 -0.181 0.000 1.060 221 E HN 0.517 nan 8.360 nan 0.000 0.402 222 Q N 0.486 120.201 119.800 -0.141 0.000 2.522 222 Q HA 0.390 4.731 4.340 0.002 0.000 0.285 222 Q C -1.586 174.234 176.000 -0.300 0.000 0.982 222 Q CA -0.987 54.765 55.803 -0.085 0.000 0.805 222 Q CB 0.763 29.574 28.738 0.122 0.000 1.457 222 Q HN 0.425 nan 8.270 nan 0.000 0.394 223 W N 1.580 122.828 121.300 -0.087 0.000 2.331 223 W HA 0.417 5.078 4.660 0.002 0.000 0.306 223 W C -0.700 175.943 176.519 0.206 0.000 1.162 223 W CA 0.119 57.426 57.345 -0.063 0.000 1.232 223 W CB 1.144 30.384 29.460 -0.366 0.000 1.235 223 W HN 0.427 nan 8.180 nan 0.000 0.479 224 D N 1.766 122.418 120.400 0.419 0.000 2.256 224 D HA 0.293 4.934 4.640 0.002 0.000 0.246 224 D C -0.225 176.253 176.300 0.295 0.000 1.042 224 D CA -0.359 53.845 54.000 0.340 0.000 0.841 224 D CB 1.981 42.849 40.800 0.112 0.000 1.223 224 D HN 0.218 nan 8.370 nan 0.000 0.470 225 S N 0.063 115.816 115.700 0.088 0.000 2.638 225 S HA 0.548 5.020 4.470 0.002 0.000 0.298 225 S C 1.142 175.590 174.600 -0.253 0.000 1.111 225 S CA -0.352 57.664 58.200 -0.307 0.000 1.027 225 S CB 1.834 64.516 63.200 -0.865 0.000 1.064 225 S HN 0.420 nan 8.310 nan 0.000 0.525 226 K N 1.591 121.826 120.400 -0.275 0.000 2.097 226 K HA 0.008 4.329 4.320 0.002 0.000 0.206 226 K C 2.171 178.596 176.600 -0.291 0.000 1.049 226 K CA 2.181 58.335 56.287 -0.223 0.000 0.933 226 K CB -1.619 30.772 32.500 -0.182 0.000 0.717 226 K HN 0.699 nan 8.250 nan 0.000 0.442 227 S N -0.946 114.487 115.700 -0.444 0.000 2.500 227 S HA 0.206 4.677 4.470 0.002 0.000 0.239 227 S C 1.633 175.804 174.600 -0.714 0.000 0.989 227 S CA 0.935 58.752 58.200 -0.638 0.000 0.951 227 S CB -0.232 62.373 63.200 -0.990 0.000 0.759 227 S HN 1.369 nan 8.310 nan 0.000 0.523 228 G N -0.170 108.327 108.800 -0.506 0.000 2.134 228 G HA2 -0.209 3.752 3.960 0.002 0.000 0.209 228 G HA3 -0.209 3.752 3.960 0.002 0.000 0.209 228 G C -0.199 174.622 174.900 -0.131 0.000 0.993 228 G CA -0.225 44.706 45.100 -0.282 0.000 0.669 228 G HN 0.403 nan 8.290 nan 0.000 0.519 229 Y N -0.318 119.979 120.300 -0.005 0.000 2.458 229 Y HA 0.861 5.412 4.550 0.002 0.000 0.322 229 Y C 0.598 176.645 175.900 0.245 0.000 1.259 229 Y CA -1.195 56.962 58.100 0.095 0.000 1.302 229 Y CB 1.024 39.587 38.460 0.171 0.000 1.314 229 Y HN 0.421 nan 8.280 nan 0.000 0.509 230 M N 0.598 120.443 119.600 0.409 0.000 2.631 230 M HA 0.824 5.305 4.480 0.002 0.000 0.288 230 M C -1.624 174.703 176.300 0.045 0.000 1.260 230 M CA -0.919 54.537 55.300 0.259 0.000 0.842 230 M CB 2.421 35.018 32.600 -0.005 0.000 1.743 230 M HN 0.343 nan 8.290 nan 0.000 0.461 231 M N 2.077 121.647 119.600 -0.049 0.000 2.421 231 M HA 0.551 5.032 4.480 0.002 0.000 0.287 231 M C -1.525 174.820 176.300 0.075 0.000 1.183 231 M CA -0.331 54.925 55.300 -0.073 0.000 0.916 231 M CB 2.297 34.600 32.600 -0.496 0.000 1.701 231 M HN 0.911 nan 8.290 nan 0.000 0.470 232 L N 2.874 124.184 121.223 0.143 0.000 2.456 232 L HA 0.322 4.663 4.340 0.002 0.000 0.257 232 L C -1.356 175.644 176.870 0.215 0.000 1.162 232 L CA -1.542 53.326 54.840 0.046 0.000 0.808 232 L CB 0.190 42.227 42.059 -0.036 0.000 1.136 232 L HN 0.424 nan 8.230 nan 0.000 0.466 233 P HA -0.183 nan 4.420 nan 0.000 0.215 233 P C 1.549 179.003 177.300 0.258 0.000 1.157 233 P CA 1.797 65.093 63.100 0.327 0.000 0.874 233 P CB -0.114 31.719 31.700 0.221 0.000 0.790 234 T N -3.542 111.118 114.554 0.178 0.000 2.833 234 T HA -0.166 4.185 4.350 0.002 0.000 0.269 234 T C 1.500 176.303 174.700 0.172 0.000 1.054 234 T CA 1.473 63.681 62.100 0.180 0.000 1.135 234 T CB -1.038 67.935 68.868 0.175 0.000 0.869 234 T HN 0.050 nan 8.240 nan 0.000 0.466 235 D N 0.080 120.604 120.400 0.207 0.000 2.103 235 D HA -0.040 4.601 4.640 0.002 0.000 0.199 235 D C 1.776 178.090 176.300 0.023 0.000 0.978 235 D CA 1.005 55.137 54.000 0.220 0.000 0.829 235 D CB -0.490 40.517 40.800 0.344 0.000 0.981 235 D HN 0.409 nan 8.370 nan 0.000 0.464 236 Y N 2.208 122.406 120.300 -0.170 0.000 2.151 236 Y HA -0.290 4.261 4.550 0.002 0.000 0.284 236 Y C 2.585 178.340 175.900 -0.243 0.000 1.166 236 Y CA 1.904 59.755 58.100 -0.415 0.000 1.163 236 Y CB -0.515 37.529 38.460 -0.693 0.000 0.974 236 Y HN -0.031 nan 8.280 nan 0.000 0.511 237 S N -0.131 115.562 115.700 -0.011 0.000 2.440 237 S HA -0.229 4.242 4.470 0.002 0.000 0.240 237 S C 1.820 176.421 174.600 0.002 0.000 1.014 237 S CA 1.596 59.813 58.200 0.028 0.000 0.980 237 S CB -1.105 62.195 63.200 0.168 0.000 0.775 237 S HN 0.550 nan 8.310 nan 0.000 0.499 238 L N 1.003 122.181 121.223 -0.075 0.000 2.456 238 L HA 0.103 4.445 4.340 0.002 0.000 0.224 238 L C 2.187 179.012 176.870 -0.074 0.000 1.148 238 L CA 1.012 55.823 54.840 -0.048 0.000 0.825 238 L CB -0.758 41.243 42.059 -0.097 0.000 0.937 238 L HN 0.577 nan 8.230 nan 0.000 0.450 239 I N -5.045 115.369 120.570 -0.261 0.000 4.070 239 I HA 0.023 4.194 4.170 0.002 0.000 0.328 239 I C 1.867 177.840 176.117 -0.239 0.000 1.298 239 I CA 0.140 61.270 61.300 -0.284 0.000 1.173 239 I CB -0.049 37.688 38.000 -0.437 0.000 1.051 239 I HN 0.132 nan 8.210 nan 0.000 0.409 240 Q N 1.387 121.055 119.800 -0.219 0.000 2.212 240 Q HA 0.051 4.392 4.340 0.002 0.000 0.199 240 Q C 0.507 176.490 176.000 -0.029 0.000 0.950 240 Q CA 0.688 56.423 55.803 -0.113 0.000 0.863 240 Q CB 0.177 28.880 28.738 -0.058 0.000 0.944 240 Q HN 0.480 nan 8.270 nan 0.000 0.465 241 D N 0.697 121.109 120.400 0.020 0.000 2.277 241 D HA 0.055 4.696 4.640 0.002 0.000 0.249 241 D C -1.858 174.433 176.300 -0.016 0.000 1.134 241 D CA -2.195 51.809 54.000 0.007 0.000 0.863 241 D CB 1.679 42.479 40.800 0.000 0.000 1.143 241 D HN -0.128 nan 8.370 nan 0.000 0.458 242 P HA -0.152 nan 4.420 nan 0.000 0.216 242 P C 0.964 178.230 177.300 -0.057 0.000 1.153 242 P CA 1.391 64.461 63.100 -0.049 0.000 0.858 242 P CB 0.399 32.068 31.700 -0.051 0.000 0.789 243 K N -1.808 118.530 120.400 -0.104 0.000 2.076 243 K HA -0.102 4.220 4.320 0.002 0.000 0.204 243 K C 2.363 178.954 176.600 -0.015 0.000 1.051 243 K CA 1.156 57.379 56.287 -0.105 0.000 0.949 243 K CB -0.598 31.792 32.500 -0.184 0.000 0.726 243 K HN 0.092 nan 8.250 nan 0.000 0.443 244 Y N 1.463 121.737 120.300 -0.042 0.000 2.145 244 Y HA -0.193 4.359 4.550 0.002 0.000 0.286 244 Y C 2.299 178.152 175.900 -0.078 0.000 1.145 244 Y CA 0.419 58.490 58.100 -0.048 0.000 1.148 244 Y CB -0.944 37.502 38.460 -0.023 0.000 0.981 244 Y HN -0.013 nan 8.280 nan 0.000 0.507 245 L N 0.286 121.561 121.223 0.087 0.000 2.051 245 L HA -0.272 4.070 4.340 0.002 0.000 0.214 245 L C 2.428 179.267 176.870 -0.052 0.000 1.076 245 L CA 2.523 57.357 54.840 -0.010 0.000 0.758 245 L CB -0.957 41.078 42.059 -0.041 0.000 0.890 245 L HN 0.286 nan 8.230 nan 0.000 0.433 246 S N -1.312 114.354 115.700 -0.057 0.000 2.453 246 S HA -0.064 4.407 4.470 0.002 0.000 0.231 246 S C 1.954 176.456 174.600 -0.164 0.000 1.005 246 S CA 1.123 59.267 58.200 -0.093 0.000 0.949 246 S CB -0.850 62.303 63.200 -0.078 0.000 0.774 246 S HN 0.566 nan 8.310 nan 0.000 0.510 247 I N 1.167 121.628 120.570 -0.182 0.000 2.333 247 I HA -0.066 4.105 4.170 0.002 0.000 0.246 247 I C 2.425 178.222 176.117 -0.533 0.000 1.106 247 I CA 0.616 61.684 61.300 -0.387 0.000 1.411 247 I CB -0.523 37.296 38.000 -0.301 0.000 1.082 247 I HN 0.168 nan 8.210 nan 0.000 0.420 248 V N 1.475 121.230 119.914 -0.265 0.000 2.324 248 V HA -0.327 3.794 4.120 0.002 0.000 0.250 248 V C 2.499 178.471 176.094 -0.203 0.000 1.060 248 V CA 1.916 64.118 62.300 -0.164 0.000 1.042 248 V CB -0.694 31.136 31.823 0.012 0.000 0.650 248 V HN 0.408 nan 8.190 nan 0.000 0.450 249 K N -0.381 119.918 120.400 -0.169 0.000 2.148 249 K HA -0.214 4.107 4.320 0.002 0.000 0.204 249 K C 2.155 178.664 176.600 -0.151 0.000 1.050 249 K CA 1.532 57.745 56.287 -0.124 0.000 0.942 249 K CB -0.150 32.291 32.500 -0.097 0.000 0.724 249 K HN 0.648 nan 8.250 nan 0.000 0.446 250 E N 0.257 120.306 120.200 -0.251 0.000 2.106 250 E HA -0.183 4.168 4.350 0.002 0.000 0.192 250 E C 1.481 177.996 176.600 -0.140 0.000 0.984 250 E CA 1.011 57.276 56.400 -0.224 0.000 0.806 250 E CB 0.017 29.521 29.700 -0.326 0.000 0.750 250 E HN 0.248 nan 8.360 nan 0.000 0.458 251 Y N 0.119 120.233 120.300 -0.309 0.000 2.314 251 Y HA 0.118 4.669 4.550 0.002 0.000 0.293 251 Y C 2.327 178.050 175.900 -0.295 0.000 1.129 251 Y CA 0.609 58.436 58.100 -0.456 0.000 1.201 251 Y CB -0.907 36.814 38.460 -1.231 0.000 0.999 251 Y HN 0.169 nan 8.280 nan 0.000 0.541 252 A N -0.175 122.605 122.820 -0.067 0.000 2.015 252 A HA -0.189 4.132 4.320 0.002 0.000 0.219 252 A C 1.982 179.575 177.584 0.015 0.000 1.163 252 A CA 1.871 53.926 52.037 0.029 0.000 0.646 252 A CB -0.710 18.315 19.000 0.043 0.000 0.806 252 A HN 0.467 nan 8.150 nan 0.000 0.448 253 N N -1.031 117.666 118.700 -0.004 0.000 2.405 253 N HA 0.026 4.768 4.740 0.002 0.000 0.175 253 N C -0.577 174.941 175.510 0.013 0.000 1.051 253 N CA 0.709 53.759 53.050 0.000 0.000 0.899 253 N CB 0.372 38.849 38.487 -0.015 0.000 1.000 253 N HN 0.332 nan 8.380 nan 0.000 0.451 254 D N -0.452 119.973 120.400 0.041 0.000 2.330 254 D HA 0.086 4.727 4.640 0.002 0.000 0.249 254 D C 0.226 176.567 176.300 0.068 0.000 1.306 254 D CA -0.271 53.756 54.000 0.045 0.000 0.956 254 D CB 0.613 41.445 40.800 0.054 0.000 1.261 254 D HN -0.033 nan 8.370 nan 0.000 0.544 255 Q N 2.332 122.127 119.800 -0.008 0.000 2.197 255 Q HA -0.235 4.106 4.340 0.002 0.000 0.207 255 Q C 1.412 177.281 176.000 -0.218 0.000 0.984 255 Q CA 2.481 58.231 55.803 -0.088 0.000 0.869 255 Q CB 0.164 28.749 28.738 -0.254 0.000 0.906 255 Q HN 0.689 nan 8.270 nan 0.000 0.426 256 D N 0.702 121.011 120.400 -0.151 0.000 2.097 256 D HA -0.206 4.436 4.640 0.002 0.000 0.195 256 D C 1.843 178.173 176.300 0.051 0.000 0.989 256 D CA 1.606 55.554 54.000 -0.087 0.000 0.827 256 D CB -0.447 40.328 40.800 -0.041 0.000 0.966 256 D HN 0.107 nan 8.370 nan 0.000 0.456 257 K N -0.165 120.295 120.400 0.100 0.000 2.032 257 K HA -0.076 4.245 4.320 0.002 0.000 0.209 257 K C 1.790 178.502 176.600 0.187 0.000 1.048 257 K CA 1.334 57.728 56.287 0.178 0.000 0.927 257 K CB -1.042 31.604 32.500 0.244 0.000 0.712 257 K HN 0.397 nan 8.250 nan 0.000 0.441 258 F N 0.524 120.434 119.950 -0.067 0.000 2.091 258 F HA -0.199 4.329 4.527 0.002 0.000 0.299 258 F C 1.762 177.584 175.800 0.036 0.000 1.103 258 F CA 1.462 59.215 58.000 -0.411 0.000 1.228 258 F CB -0.808 38.021 39.000 -0.285 0.000 0.984 258 F HN 0.014 nan 8.300 nan 0.000 0.477 259 F N 1.181 120.931 119.950 -0.333 0.000 2.095 259 F HA -0.168 4.361 4.527 0.002 0.000 0.298 259 F C 2.456 178.158 175.800 -0.165 0.000 1.104 259 F CA 1.591 59.386 58.000 -0.342 0.000 1.232 259 F CB -1.290 37.624 39.000 -0.143 0.000 0.987 259 F HN 0.003 nan 8.300 nan 0.000 0.475 260 K N -0.072 120.401 120.400 0.121 0.000 2.009 260 K HA -0.194 4.127 4.320 0.002 0.000 0.210 260 K C 1.722 178.349 176.600 0.045 0.000 1.049 260 K CA 1.799 58.130 56.287 0.072 0.000 0.929 260 K CB -0.405 32.143 32.500 0.081 0.000 0.714 260 K HN 0.143 nan 8.250 nan 0.000 0.440 261 D N 0.293 120.730 120.400 0.061 0.000 2.117 261 D HA -0.159 4.482 4.640 0.002 0.000 0.197 261 D C 1.633 177.952 176.300 0.031 0.000 0.987 261 D CA 0.845 54.891 54.000 0.076 0.000 0.829 261 D CB -0.293 40.619 40.800 0.186 0.000 0.961 261 D HN 0.077 nan 8.370 nan 0.000 0.460 262 F N 1.226 121.070 119.950 -0.176 0.000 2.102 262 F HA -0.219 4.309 4.527 0.002 0.000 0.298 262 F C 2.570 178.303 175.800 -0.111 0.000 1.105 262 F CA 1.503 59.385 58.000 -0.198 0.000 1.239 262 F CB -0.437 38.264 39.000 -0.499 0.000 0.991 262 F HN -0.144 nan 8.300 nan 0.000 0.474 263 S N 0.058 115.714 115.700 -0.073 0.000 2.359 263 S HA -0.278 4.193 4.470 0.002 0.000 0.222 263 S C 2.103 176.646 174.600 -0.095 0.000 1.038 263 S CA 2.058 60.211 58.200 -0.077 0.000 1.051 263 S CB -0.370 62.810 63.200 -0.034 0.000 0.944 263 S HN 0.470 nan 8.310 nan 0.000 0.433 264 K N 0.830 121.188 120.400 -0.071 0.000 2.057 264 K HA -0.011 4.310 4.320 0.002 0.000 0.207 264 K C 2.388 178.937 176.600 -0.085 0.000 1.049 264 K CA 1.302 57.551 56.287 -0.063 0.000 0.931 264 K CB -0.394 32.087 32.500 -0.031 0.000 0.714 264 K HN 0.429 nan 8.250 nan 0.000 0.440 265 A N 0.681 123.433 122.820 -0.114 0.000 1.969 265 A HA -0.137 4.185 4.320 0.002 0.000 0.218 265 A C 1.962 179.471 177.584 -0.126 0.000 1.169 265 A CA 0.976 52.946 52.037 -0.111 0.000 0.635 265 A CB -0.548 18.387 19.000 -0.108 0.000 0.810 265 A HN 0.289 nan 8.150 nan 0.000 0.445 266 F N 0.682 120.348 119.950 -0.473 0.000 2.146 266 F HA -0.073 4.456 4.527 0.002 0.000 0.298 266 F C 2.186 177.880 175.800 -0.178 0.000 1.096 266 F CA 1.724 59.467 58.000 -0.427 0.000 1.275 266 F CB -0.354 38.204 39.000 -0.737 0.000 1.008 266 F HN 0.454 nan 8.300 nan 0.000 0.480 267 E N 0.405 120.521 120.200 -0.141 0.000 2.038 267 E HA -0.319 4.032 4.350 0.002 0.000 0.195 267 E C 2.376 178.871 176.600 -0.176 0.000 1.000 267 E CA 1.707 58.011 56.400 -0.160 0.000 0.803 267 E CB -0.315 29.320 29.700 -0.108 0.000 0.750 267 E HN 0.406 nan 8.360 nan 0.000 0.448 268 K N 0.422 120.741 120.400 -0.134 0.000 2.074 268 K HA -0.222 4.099 4.320 0.002 0.000 0.209 268 K C 2.337 178.858 176.600 -0.131 0.000 1.048 268 K CA 1.542 57.759 56.287 -0.116 0.000 0.926 268 K CB -0.315 32.143 32.500 -0.071 0.000 0.713 268 K HN 0.209 nan 8.250 nan 0.000 0.444 269 L N 1.339 122.493 121.223 -0.115 0.000 2.042 269 L HA -0.127 4.214 4.340 0.002 0.000 0.210 269 L C 1.917 178.706 176.870 -0.135 0.000 1.076 269 L CA 1.596 56.397 54.840 -0.066 0.000 0.749 269 L CB -0.215 41.846 42.059 0.003 0.000 0.893 269 L HN 0.260 nan 8.230 nan 0.000 0.432 270 L N -1.014 120.069 121.223 -0.233 0.000 2.395 270 L HA -0.053 4.288 4.340 0.002 0.000 0.218 270 L C 1.785 178.573 176.870 -0.137 0.000 1.130 270 L CA 0.746 55.471 54.840 -0.192 0.000 0.826 270 L CB -0.364 41.549 42.059 -0.243 0.000 0.941 270 L HN 0.372 nan 8.230 nan 0.000 0.451 271 E N -0.895 119.214 120.200 -0.152 0.000 2.481 271 E HA 0.026 4.378 4.350 0.002 0.000 0.198 271 E C -0.317 176.152 176.600 -0.218 0.000 1.027 271 E CA -0.328 56.022 56.400 -0.083 0.000 0.900 271 E CB 0.428 30.119 29.700 -0.015 0.000 0.993 271 E HN 0.279 nan 8.360 nan 0.000 0.482 272 D N 0.544 120.696 120.400 -0.413 0.000 2.424 272 D HA 0.097 4.738 4.640 0.002 0.000 0.244 272 D C 1.193 176.804 176.300 -1.148 0.000 1.134 272 D CA 0.969 54.429 54.000 -0.899 0.000 0.881 272 D CB 1.259 41.316 40.800 -1.238 0.000 1.191 272 D HN 0.295 nan 8.370 nan 0.000 0.445 273 G N 1.917 110.075 108.800 -1.070 0.000 2.176 273 G HA2 -0.256 3.705 3.960 0.002 0.000 0.253 273 G HA3 -0.256 3.705 3.960 0.002 0.000 0.253 273 G C 0.349 175.160 174.900 -0.148 0.000 0.979 273 G CA -0.059 44.832 45.100 -0.348 0.000 0.641 273 G HN 0.506 nan 8.290 nan 0.000 0.530 274 I N 1.238 121.643 120.570 -0.274 0.000 2.441 274 I HA 0.479 4.651 4.170 0.002 0.000 0.295 274 I C 0.031 175.867 176.117 -0.470 0.000 0.994 274 I CA -0.757 60.317 61.300 -0.376 0.000 1.144 274 I CB 2.148 39.861 38.000 -0.478 0.000 1.314 274 I HN -0.033 nan 8.210 nan 0.000 0.445 275 T N 5.786 120.041 114.554 -0.499 0.000 2.758 275 T HA 0.478 4.829 4.350 0.002 0.000 0.285 275 T C -0.579 173.818 174.700 -0.505 0.000 0.981 275 T CA -0.236 61.642 62.100 -0.369 0.000 0.965 275 T CB 0.179 68.920 68.868 -0.211 0.000 0.927 275 T HN 0.115 nan 8.240 nan 0.000 0.448 276 F N 4.879 124.788 119.950 -0.068 0.000 2.361 276 F HA 0.374 4.902 4.527 0.002 0.000 0.364 276 F C -1.615 174.149 175.800 -0.060 0.000 1.120 276 F CA -2.546 55.409 58.000 -0.074 0.000 1.102 276 F CB 0.427 39.357 39.000 -0.117 0.000 1.183 276 F HN 0.344 nan 8.300 nan 0.000 0.476 277 P HA 0.011 nan 4.420 nan 0.000 0.269 277 P C 0.694 178.025 177.300 0.052 0.000 1.217 277 P CA -0.375 62.755 63.100 0.050 0.000 0.783 277 P CB 0.829 32.551 31.700 0.037 0.000 0.898 278 K N 1.892 122.308 120.400 0.026 0.000 2.074 278 K HA -0.225 4.096 4.320 0.002 0.000 0.209 278 K C 1.006 177.609 176.600 0.006 0.000 1.048 278 K CA 2.204 58.498 56.287 0.011 0.000 0.926 278 K CB -0.572 31.930 32.500 0.005 0.000 0.713 278 K HN 0.440 nan 8.250 nan 0.000 0.444 279 D N 0.586 120.994 120.400 0.014 0.000 2.349 279 D HA 0.034 4.675 4.640 0.002 0.000 0.224 279 D C 0.302 176.612 176.300 0.016 0.000 1.029 279 D CA 0.297 54.306 54.000 0.014 0.000 0.879 279 D CB -0.138 40.674 40.800 0.019 0.000 0.906 279 D HN 0.386 nan 8.370 nan 0.000 0.528 280 A N 1.915 124.748 122.820 0.021 0.000 2.483 280 A HA 0.373 4.694 4.320 0.002 0.000 0.238 280 A C -1.922 175.631 177.584 -0.052 0.000 1.070 280 A CA -0.848 51.197 52.037 0.013 0.000 0.770 280 A CB -0.270 18.774 19.000 0.072 0.000 1.008 280 A HN 0.101 nan 8.150 nan 0.000 0.497 281 P HA 0.214 nan 4.420 nan 0.000 0.272 281 P C -0.052 177.087 177.300 -0.268 0.000 1.230 281 P CA -0.293 62.738 63.100 -0.114 0.000 0.788 281 P CB 0.401 32.064 31.700 -0.061 0.000 0.949 282 S N 1.847 117.410 115.700 -0.228 0.000 2.596 282 S HA 0.243 4.715 4.470 0.002 0.000 0.260 282 S C -2.077 172.218 174.600 -0.509 0.000 1.336 282 S CA -0.663 57.359 58.200 -0.297 0.000 0.993 282 S CB -1.083 62.001 63.200 -0.193 0.000 0.923 282 S HN 0.442 nan 8.310 nan 0.000 0.567 283 P HA 0.316 nan 4.420 nan 0.000 0.275 283 P C -0.910 176.154 177.300 -0.392 0.000 1.228 283 P CA -0.238 62.518 63.100 -0.572 0.000 0.786 283 P CB 0.192 31.640 31.700 -0.420 0.000 0.927 284 F N 1.449 121.255 119.950 -0.240 0.000 2.379 284 F HA 0.405 4.933 4.527 0.002 0.000 0.332 284 F C 0.766 176.284 175.800 -0.469 0.000 1.096 284 F CA -0.732 57.053 58.000 -0.359 0.000 1.105 284 F CB 0.276 39.060 39.000 -0.361 0.000 1.189 284 F HN 0.072 nan 8.300 nan 0.000 0.515 285 I N 3.853 124.280 120.570 -0.239 0.000 2.371 285 I HA 0.260 4.431 4.170 0.002 0.000 0.282 285 I C -0.768 175.233 176.117 -0.193 0.000 1.031 285 I CA -0.178 61.003 61.300 -0.199 0.000 1.180 285 I CB 0.112 38.047 38.000 -0.109 0.000 1.336 285 I HN 0.234 nan 8.210 nan 0.000 0.467 286 F N 5.366 125.376 119.950 0.099 0.000 2.418 286 F HA 0.349 4.877 4.527 0.002 0.000 0.341 286 F C 1.004 176.643 175.800 -0.269 0.000 1.120 286 F CA -0.517 57.397 58.000 -0.143 0.000 1.232 286 F CB 0.428 39.059 39.000 -0.614 0.000 1.175 286 F HN 0.223 nan 8.300 nan 0.000 0.569 287 K N 1.303 121.663 120.400 -0.067 0.000 2.218 287 K HA 0.278 4.599 4.320 0.002 0.000 0.276 287 K C 0.233 176.728 176.600 -0.175 0.000 1.022 287 K CA -0.444 55.798 56.287 -0.075 0.000 0.946 287 K CB 0.982 33.476 32.500 -0.010 0.000 1.000 287 K HN 0.775 nan 8.250 nan 0.000 0.468 288 T N -0.998 113.553 114.554 -0.006 0.000 2.754 288 T HA 0.166 4.517 4.350 0.002 0.000 0.286 288 T C 1.795 176.569 174.700 0.123 0.000 0.997 288 T CA -0.720 61.460 62.100 0.134 0.000 0.982 288 T CB 0.489 69.438 68.868 0.136 0.000 1.027 288 T HN 0.448 nan 8.240 nan 0.000 0.529 289 L N 0.078 121.406 121.223 0.176 0.000 1.990 289 L HA -0.134 4.207 4.340 0.002 0.000 0.213 289 L C 3.086 180.001 176.870 0.075 0.000 1.072 289 L CA 2.216 57.124 54.840 0.114 0.000 0.755 289 L CB -0.707 41.413 42.059 0.100 0.000 0.889 289 L HN 0.924 nan 8.230 nan 0.000 0.432 290 E N 0.430 120.674 120.200 0.073 0.000 2.118 290 E HA -0.277 4.074 4.350 0.002 0.000 0.195 290 E C 1.911 178.540 176.600 0.048 0.000 0.992 290 E CA 1.515 57.949 56.400 0.057 0.000 0.804 290 E CB 0.048 29.782 29.700 0.058 0.000 0.741 290 E HN 0.500 nan 8.360 nan 0.000 0.458 291 E N -0.277 119.952 120.200 0.048 0.000 2.268 291 E HA -0.154 4.198 4.350 0.002 0.000 0.195 291 E C 1.776 178.395 176.600 0.032 0.000 0.995 291 E CA 0.855 57.277 56.400 0.037 0.000 0.836 291 E CB 0.154 29.873 29.700 0.033 0.000 0.763 291 E HN 0.380 nan 8.360 nan 0.000 0.491 292 Q N -1.008 118.812 119.800 0.034 0.000 2.360 292 Q HA 0.134 4.475 4.340 0.002 0.000 0.202 292 Q C 0.824 176.841 176.000 0.029 0.000 0.915 292 Q CA 0.371 56.191 55.803 0.028 0.000 0.943 292 Q CB 1.096 29.849 28.738 0.025 0.000 1.064 292 Q HN 0.303 nan 8.270 nan 0.000 0.511 293 G N 1.144 109.963 108.800 0.032 0.000 2.176 293 G HA2 -0.266 3.695 3.960 0.002 0.000 0.252 293 G HA3 -0.266 3.695 3.960 0.002 0.000 0.252 293 G C -0.096 174.822 174.900 0.030 0.000 1.024 293 G CA 0.143 45.261 45.100 0.029 0.000 0.755 293 G HN 0.217 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.244 121.223 0.035 0.000 2.949 294 L HA 0.000 4.341 4.340 0.002 0.000 0.249 294 L CA 0.000 54.861 54.840 0.035 0.000 0.813 294 L CB 0.000 42.082 42.059 0.039 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502