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 2iod_1_A DATA FIRST_RESID 6 DATA SEQUENCE ETVCVTGASG FIGSWLVMRL LERGYTVRAT VRDPTNVKKV KHLLDLPKAE DATA SEQUENCE THLTLWKADL ADEGSFDEAI KGCTGVFHVA TPMXXXXKDP ENEVIKPTIE DATA SEQUENCE GMLGIMKSCA AAKTVRRLVF TSSAGTVNIQ EHQLPVYDES CWSDMEFCRA DATA SEQUENCE KKMTAWMYFV SKTLAEQAAW KYAKENNIDF ITIIPTLVVG PFIMSSMPPS DATA SEQUENCE LITALSPITG NEAHYSIIRQ GQFVHLDDLC NAHIYLFENP KAEGRYICSS DATA SEQUENCE HDCIILDLAK MLREKYPEYN IPTEFKGVDE NLKSVCFSSK KLTDLGFEFK DATA SEQUENCE YSLEDMFTGA VDTCRAKGLL PPSH 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.719 176.600 0.198 0.000 1.382 6 E CA 0.000 56.460 56.400 0.100 0.000 0.976 6 E CB 0.000 29.790 29.700 0.150 0.000 0.812 7 T N 1.189 115.852 114.554 0.182 0.000 2.749 7 T HA 0.509 4.859 4.350 -0.001 0.000 0.287 7 T C -0.196 174.588 174.700 0.139 0.000 0.970 7 T CA -0.538 61.660 62.100 0.165 0.000 0.980 7 T CB 0.947 69.878 68.868 0.105 0.000 0.924 7 T HN 0.543 nan 8.240 nan 0.000 0.456 8 V N 0.684 120.676 119.914 0.131 0.000 2.628 8 V HA 0.721 4.840 4.120 -0.001 0.000 0.306 8 V C 0.049 176.153 176.094 0.017 0.000 1.045 8 V CA -1.177 61.141 62.300 0.030 0.000 0.905 8 V CB 1.124 32.937 31.823 -0.017 0.000 0.997 8 V HN 0.998 nan 8.190 nan 0.000 0.436 9 C N 4.807 124.099 119.300 -0.013 0.000 2.350 9 C HA 0.834 5.293 4.460 -0.001 0.000 0.348 9 C C -0.011 175.045 174.990 0.110 0.000 1.260 9 C CA 0.046 59.062 59.018 -0.004 0.000 1.966 9 C CB 0.379 28.079 27.740 -0.067 0.000 2.380 9 C HN 0.921 nan 8.230 nan 0.000 0.535 10 V N 6.309 126.285 119.914 0.104 0.000 2.443 10 V HA 0.414 4.533 4.120 -0.001 0.000 0.293 10 V C 0.544 176.728 176.094 0.149 0.000 1.021 10 V CA -0.311 62.067 62.300 0.130 0.000 0.848 10 V CB 1.679 33.518 31.823 0.027 0.000 0.998 10 V HN 1.015 nan 8.190 nan 0.000 0.424 11 T N 0.940 115.612 114.554 0.196 0.000 2.904 11 T HA 0.552 4.902 4.350 -0.001 0.000 0.290 11 T C 1.064 175.872 174.700 0.180 0.000 1.018 11 T CA 0.474 62.728 62.100 0.257 0.000 1.075 11 T CB 1.392 70.445 68.868 0.308 0.000 0.986 11 T HN 2.064 nan 8.240 nan 0.000 0.523 12 G N 0.807 109.719 108.800 0.188 0.000 2.221 12 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.265 12 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.265 12 G C 0.945 175.893 174.900 0.080 0.000 1.041 12 G CA 0.158 45.328 45.100 0.116 0.000 0.807 12 G HN 1.523 nan 8.290 nan 0.000 0.502 13 A N 0.046 122.922 122.820 0.093 0.000 2.070 13 A HA 0.198 4.517 4.320 -0.001 0.000 0.220 13 A C 2.590 180.216 177.584 0.070 0.000 1.159 13 A CA 2.365 54.441 52.037 0.066 0.000 0.656 13 A CB -0.475 18.573 19.000 0.080 0.000 0.800 13 A HN 1.747 nan 8.150 nan 0.000 0.453 14 S N -0.600 115.149 115.700 0.082 0.000 2.489 14 S HA 0.250 4.719 4.470 -0.001 0.000 0.228 14 S C 1.192 175.847 174.600 0.092 0.000 0.995 14 S CA 0.336 58.590 58.200 0.090 0.000 0.934 14 S CB -0.622 62.629 63.200 0.084 0.000 0.771 14 S HN 0.660 nan 8.310 nan 0.000 0.522 15 G N 0.292 109.137 108.800 0.076 0.000 2.588 15 G HA2 0.429 4.389 3.960 -0.001 0.000 0.281 15 G HA3 0.429 4.389 3.960 -0.001 0.000 0.281 15 G C 0.200 175.170 174.900 0.117 0.000 1.236 15 G CA -0.528 44.621 45.100 0.082 0.000 0.969 15 G HN 0.173 nan 8.290 nan 0.000 0.504 16 F N 0.077 119.996 119.950 -0.053 0.000 2.075 16 F HA -0.074 4.453 4.527 -0.001 0.000 0.297 16 F C 2.328 178.104 175.800 -0.040 0.000 1.113 16 F CA 1.617 59.577 58.000 -0.066 0.000 1.218 16 F CB -0.197 38.699 39.000 -0.174 0.000 0.984 16 F HN 0.246 nan 8.300 nan 0.000 0.472 17 I N 0.103 120.516 120.570 -0.261 0.000 2.233 17 I HA -0.101 4.068 4.170 -0.001 0.000 0.243 17 I C 2.806 178.793 176.117 -0.217 0.000 1.093 17 I CA 1.174 62.247 61.300 -0.378 0.000 1.380 17 I CB -1.428 36.398 38.000 -0.291 0.000 1.067 17 I HN 0.290 nan 8.210 nan 0.000 0.413 18 G N 1.064 109.790 108.800 -0.123 0.000 2.476 18 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.218 18 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.218 18 G C 1.814 176.679 174.900 -0.058 0.000 1.164 18 G CA 1.358 46.405 45.100 -0.087 0.000 0.768 18 G HN 0.509 nan 8.290 nan 0.000 0.560 19 S N -1.166 114.535 115.700 0.001 0.000 2.402 19 S HA -0.104 4.365 4.470 -0.001 0.000 0.229 19 S C 2.057 176.660 174.600 0.005 0.000 1.021 19 S CA 1.090 59.306 58.200 0.025 0.000 0.974 19 S CB -0.525 62.729 63.200 0.089 0.000 0.800 19 S HN 0.606 nan 8.310 nan 0.000 0.484 20 W N 1.689 122.879 121.300 -0.183 0.000 2.418 20 W HA 0.042 4.702 4.660 -0.001 0.000 0.292 20 W C 1.880 178.268 176.519 -0.219 0.000 1.213 20 W CA 0.608 57.831 57.345 -0.205 0.000 1.283 20 W CB -0.364 28.917 29.460 -0.299 0.000 1.119 20 W HN 0.398 nan 8.180 nan 0.000 0.542 21 L N 0.842 122.018 121.223 -0.079 0.000 1.994 21 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 21 L C 2.442 179.146 176.870 -0.276 0.000 1.071 21 L CA 1.857 56.553 54.840 -0.240 0.000 0.745 21 L CB -1.409 40.410 42.059 -0.401 0.000 0.892 21 L HN -0.209 nan 8.230 nan 0.000 0.431 22 V N -0.197 119.588 119.914 -0.214 0.000 2.278 22 V HA -0.430 3.689 4.120 -0.001 0.000 0.251 22 V C 2.667 178.664 176.094 -0.162 0.000 1.062 22 V CA 2.461 64.664 62.300 -0.163 0.000 1.038 22 V CB -0.651 31.123 31.823 -0.082 0.000 0.646 22 V HN 0.622 nan 8.190 nan 0.000 0.447 23 M N -0.777 118.700 119.600 -0.204 0.000 2.073 23 M HA -0.247 4.233 4.480 -0.001 0.000 0.258 23 M C 2.492 178.650 176.300 -0.237 0.000 1.070 23 M CA 2.042 57.187 55.300 -0.258 0.000 1.103 23 M CB -0.299 32.026 32.600 -0.459 0.000 1.321 23 M HN 0.179 nan 8.290 nan 0.000 0.405 24 R N 0.383 120.723 120.500 -0.267 0.000 2.081 24 R HA -0.069 4.270 4.340 -0.001 0.000 0.235 24 R C 2.137 178.376 176.300 -0.102 0.000 1.131 24 R CA 1.335 57.336 56.100 -0.164 0.000 0.960 24 R CB -1.195 29.038 30.300 -0.112 0.000 0.856 24 R HN 0.505 nan 8.270 nan 0.000 0.436 25 L N 0.436 121.558 121.223 -0.168 0.000 2.083 25 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 25 L C 2.468 179.367 176.870 0.048 0.000 1.083 25 L CA 0.996 55.747 54.840 -0.148 0.000 0.752 25 L CB -0.412 41.436 42.059 -0.353 0.000 0.899 25 L HN 0.133 nan 8.230 nan 0.000 0.433 26 L N -0.511 120.703 121.223 -0.016 0.000 2.027 26 L HA -0.218 4.122 4.340 -0.001 0.000 0.206 26 L C 2.454 179.311 176.870 -0.021 0.000 1.074 26 L CA 1.322 56.162 54.840 0.001 0.000 0.745 26 L CB -0.402 41.649 42.059 -0.013 0.000 0.898 26 L HN 0.237 nan 8.230 nan 0.000 0.433 27 E N -0.400 119.778 120.200 -0.036 0.000 2.209 27 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 27 E C 2.136 178.737 176.600 0.002 0.000 0.993 27 E CA 0.816 57.197 56.400 -0.032 0.000 0.819 27 E CB 0.011 29.680 29.700 -0.051 0.000 0.745 27 E HN 0.252 nan 8.360 nan 0.000 0.477 28 R N -0.780 119.757 120.500 0.062 0.000 2.310 28 R HA 0.010 4.350 4.340 -0.001 0.000 0.202 28 R C 0.592 176.921 176.300 0.048 0.000 0.933 28 R CA 0.651 56.816 56.100 0.109 0.000 1.054 28 R CB 0.359 30.808 30.300 0.249 0.000 0.985 28 R HN 0.266 nan 8.270 nan 0.000 0.489 29 G N -0.233 108.567 108.800 0.000 0.000 2.131 29 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.223 29 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.223 29 G C -0.386 174.428 174.900 -0.144 0.000 0.990 29 G CA -0.201 44.818 45.100 -0.135 0.000 0.671 29 G HN 0.239 nan 8.290 nan 0.000 0.521 30 Y N 0.608 120.875 120.300 -0.055 0.000 2.299 30 Y HA 0.537 5.087 4.550 -0.001 0.000 0.335 30 Y C 1.437 177.354 175.900 0.028 0.000 1.287 30 Y CA 0.445 58.549 58.100 0.007 0.000 1.424 30 Y CB 0.858 39.338 38.460 0.034 0.000 1.326 30 Y HN 0.045 nan 8.280 nan 0.000 0.567 31 T N 2.606 117.327 114.554 0.279 0.000 2.744 31 T HA 0.491 4.841 4.350 -0.001 0.000 0.291 31 T C -0.801 174.035 174.700 0.226 0.000 0.957 31 T CA -0.568 61.700 62.100 0.281 0.000 1.002 31 T CB 0.232 69.257 68.868 0.262 0.000 0.919 31 T HN 0.291 nan 8.240 nan 0.000 0.468 32 V N 5.128 125.156 119.914 0.191 0.000 2.495 32 V HA 0.486 4.606 4.120 -0.001 0.000 0.298 32 V C 0.137 176.326 176.094 0.158 0.000 1.031 32 V CA -1.050 61.329 62.300 0.131 0.000 0.871 32 V CB 1.740 33.610 31.823 0.078 0.000 0.988 32 V HN 0.734 nan 8.190 nan 0.000 0.432 33 R N 3.176 123.741 120.500 0.107 0.000 2.239 33 R HA 0.697 5.036 4.340 -0.001 0.000 0.332 33 R C -0.246 176.125 176.300 0.118 0.000 0.988 33 R CA -0.287 55.885 56.100 0.120 0.000 0.859 33 R CB 1.592 31.720 30.300 -0.287 0.000 1.148 33 R HN 0.810 nan 8.270 nan 0.000 0.482 34 A N 2.307 125.274 122.820 0.245 0.000 2.290 34 A HA 0.373 4.693 4.320 -0.001 0.000 0.310 34 A C 0.352 178.089 177.584 0.255 0.000 1.202 34 A CA -0.534 51.616 52.037 0.188 0.000 0.837 34 A CB 0.877 19.960 19.000 0.140 0.000 1.139 34 A HN 0.667 nan 8.150 nan 0.000 0.509 35 T N -0.152 114.529 114.554 0.211 0.000 2.867 35 T HA 0.688 5.037 4.350 -0.001 0.000 0.282 35 T C -0.217 174.586 174.700 0.173 0.000 1.000 35 T CA -0.090 62.144 62.100 0.223 0.000 1.042 35 T CB 0.864 69.887 68.868 0.258 0.000 0.973 35 T HN 1.733 nan 8.240 nan 0.000 0.465 36 V N 1.439 121.430 119.914 0.128 0.000 3.049 36 V HA 0.595 4.715 4.120 -0.001 0.000 0.309 36 V C 0.927 177.055 176.094 0.056 0.000 1.148 36 V CA -1.351 61.005 62.300 0.093 0.000 0.990 36 V CB 1.905 33.772 31.823 0.073 0.000 1.039 36 V HN 0.895 nan 8.190 nan 0.000 0.430 37 R N 0.245 120.777 120.500 0.053 0.000 2.090 37 R HA 0.096 4.435 4.340 -0.001 0.000 0.228 37 R C -0.056 176.252 176.300 0.013 0.000 1.110 37 R CA 1.488 57.605 56.100 0.027 0.000 0.973 37 R CB 0.186 30.512 30.300 0.043 0.000 0.869 37 R HN 0.904 nan 8.270 nan 0.000 0.440 38 D N -0.249 120.163 120.400 0.020 0.000 2.375 38 D HA 0.135 4.774 4.640 -0.001 0.000 0.259 38 D C -1.929 174.375 176.300 0.008 0.000 1.235 38 D CA -2.270 51.735 54.000 0.009 0.000 0.924 38 D CB 1.517 42.324 40.800 0.012 0.000 1.143 38 D HN -0.134 nan 8.370 nan 0.000 0.529 39 P HA -0.096 nan 4.420 nan 0.000 0.228 39 P C 1.086 178.376 177.300 -0.018 0.000 1.151 39 P CA 0.817 63.910 63.100 -0.011 0.000 0.770 39 P CB -0.045 31.638 31.700 -0.029 0.000 0.786 40 T N -4.609 109.936 114.554 -0.016 0.000 3.148 40 T HA -0.013 4.337 4.350 -0.001 0.000 0.253 40 T C 0.965 175.658 174.700 -0.012 0.000 1.134 40 T CA -0.176 61.913 62.100 -0.018 0.000 1.051 40 T CB -0.903 67.955 68.868 -0.017 0.000 0.959 40 T HN -0.086 nan 8.240 nan 0.000 0.525 41 N N 1.895 120.593 118.700 -0.004 0.000 2.448 41 N HA 0.088 4.827 4.740 -0.001 0.000 0.250 41 N C 1.132 176.639 175.510 -0.006 0.000 1.136 41 N CA -0.064 52.987 53.050 0.003 0.000 0.953 41 N CB 0.996 39.492 38.487 0.016 0.000 1.251 41 N HN 0.066 nan 8.380 nan 0.000 0.502 42 V N 3.634 123.537 119.914 -0.018 0.000 2.469 42 V HA -0.256 3.864 4.120 -0.001 0.000 0.251 42 V C 2.615 178.669 176.094 -0.066 0.000 1.064 42 V CA 2.598 64.870 62.300 -0.046 0.000 1.066 42 V CB -0.841 30.958 31.823 -0.040 0.000 0.667 42 V HN 0.810 nan 8.190 nan 0.000 0.461 43 K N -0.312 120.087 120.400 -0.002 0.000 2.432 43 K HA -0.025 4.295 4.320 -0.001 0.000 0.196 43 K C 1.937 178.624 176.600 0.144 0.000 1.038 43 K CA 1.073 57.400 56.287 0.067 0.000 0.986 43 K CB -0.265 32.289 32.500 0.091 0.000 0.782 43 K HN 0.607 nan 8.250 nan 0.000 0.485 44 K N -0.566 119.883 120.400 0.081 0.000 2.387 44 K HA 0.069 4.389 4.320 -0.001 0.000 0.197 44 K C 1.969 178.612 176.600 0.071 0.000 1.127 44 K CA 0.924 57.285 56.287 0.123 0.000 0.950 44 K CB 0.774 33.326 32.500 0.087 0.000 1.017 44 K HN 0.207 nan 8.250 nan 0.000 0.519 45 V N -0.619 119.292 119.914 -0.004 0.000 3.174 45 V HA 0.055 4.175 4.120 -0.001 0.000 0.254 45 V C 2.030 178.071 176.094 -0.087 0.000 1.120 45 V CA 0.888 63.174 62.300 -0.022 0.000 1.114 45 V CB -0.129 31.683 31.823 -0.018 0.000 0.756 45 V HN 0.113 nan 8.190 nan 0.000 0.467 46 K N 0.070 120.342 120.400 -0.213 0.000 2.044 46 K HA -0.250 4.070 4.320 -0.001 0.000 0.210 46 K C 2.208 178.632 176.600 -0.294 0.000 1.049 46 K CA 2.257 58.351 56.287 -0.321 0.000 0.927 46 K CB -0.374 31.816 32.500 -0.517 0.000 0.713 46 K HN 0.704 nan 8.250 nan 0.000 0.443 47 H N 0.334 119.417 119.070 0.022 0.000 2.495 47 H HA -0.037 4.518 4.556 -0.001 0.000 0.287 47 H C 2.185 177.519 175.328 0.010 0.000 1.033 47 H CA 0.967 57.027 56.048 0.021 0.000 1.307 47 H CB -0.029 29.759 29.762 0.044 0.000 1.401 47 H HN 0.232 nan 8.280 nan 0.000 0.555 48 L N 0.269 121.539 121.223 0.077 0.000 2.044 48 L HA -0.096 4.244 4.340 -0.001 0.000 0.205 48 L C 2.420 179.301 176.870 0.018 0.000 1.075 48 L CA 0.759 55.625 54.840 0.045 0.000 0.747 48 L CB -0.315 41.771 42.059 0.045 0.000 0.903 48 L HN 0.173 nan 8.230 nan 0.000 0.435 49 L N -0.520 120.701 121.223 -0.002 0.000 2.376 49 L HA -0.124 4.216 4.340 -0.001 0.000 0.219 49 L C 1.441 178.306 176.870 -0.009 0.000 1.133 49 L CA 0.524 55.358 54.840 -0.009 0.000 0.816 49 L CB -0.443 41.600 42.059 -0.027 0.000 0.933 49 L HN 0.267 nan 8.230 nan 0.000 0.449 50 D N 0.042 120.438 120.400 -0.006 0.000 2.355 50 D HA 0.102 4.742 4.640 -0.001 0.000 0.218 50 D C 0.902 177.203 176.300 0.001 0.000 1.004 50 D CA 0.343 54.345 54.000 0.003 0.000 0.880 50 D CB 0.164 40.976 40.800 0.020 0.000 0.911 50 D HN 0.200 nan 8.370 nan 0.000 0.528 51 L N 1.414 122.634 121.223 -0.005 0.000 2.439 51 L HA 0.188 4.528 4.340 -0.001 0.000 0.269 51 L C -1.973 174.886 176.870 -0.018 0.000 1.179 51 L CA -1.669 53.153 54.840 -0.029 0.000 0.828 51 L CB -0.063 41.968 42.059 -0.046 0.000 1.106 51 L HN -0.290 nan 8.230 nan 0.000 0.467 52 P HA 0.027 nan 4.420 nan 0.000 0.263 52 P C -0.414 176.892 177.300 0.011 0.000 1.195 52 P CA 0.166 63.258 63.100 -0.013 0.000 0.762 52 P CB 0.355 32.036 31.700 -0.031 0.000 0.799 53 K N 1.172 121.599 120.400 0.045 0.000 3.467 53 K HA -0.244 4.075 4.320 -0.001 0.000 0.309 53 K C 1.138 177.817 176.600 0.132 0.000 1.350 53 K CA 0.741 57.097 56.287 0.116 0.000 0.934 53 K CB -2.155 30.412 32.500 0.113 0.000 1.312 53 K HN 0.481 nan 8.250 nan 0.000 0.461 54 A N 1.307 124.168 122.820 0.069 0.000 1.933 54 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 54 A C 2.018 179.629 177.584 0.045 0.000 1.175 54 A CA 1.632 53.704 52.037 0.058 0.000 0.628 54 A CB -0.195 18.822 19.000 0.029 0.000 0.814 54 A HN 0.430 nan 8.150 nan 0.000 0.444 55 E N -0.697 119.521 120.200 0.029 0.000 2.085 55 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 55 E C 2.097 178.684 176.600 -0.021 0.000 0.994 55 E CA 1.994 58.396 56.400 0.003 0.000 0.801 55 E CB -0.183 29.517 29.700 -0.000 0.000 0.743 55 E HN 0.852 nan 8.360 nan 0.000 0.453 56 T N -3.016 111.521 114.554 -0.028 0.000 3.015 56 T HA 0.054 4.403 4.350 -0.001 0.000 0.250 56 T C 1.356 175.819 174.700 -0.394 0.000 1.057 56 T CA 0.234 62.217 62.100 -0.195 0.000 1.066 56 T CB 0.110 68.847 68.868 -0.218 0.000 0.959 56 T HN 0.146 nan 8.240 nan 0.000 0.488 57 H N -0.473 118.621 119.070 0.041 0.000 3.078 57 H HA 0.474 5.030 4.556 -0.001 0.000 0.263 57 H C -0.788 174.587 175.328 0.077 0.000 1.177 57 H CA -0.489 55.595 56.048 0.060 0.000 1.128 57 H CB 1.077 30.872 29.762 0.056 0.000 1.623 57 H HN 0.210 nan 8.280 nan 0.000 0.592 58 L N 2.471 123.777 121.223 0.139 0.000 2.356 58 L HA 0.373 4.713 4.340 -0.001 0.000 0.277 58 L C -0.004 176.937 176.870 0.117 0.000 0.996 58 L CA -0.416 54.502 54.840 0.131 0.000 0.822 58 L CB 1.696 43.811 42.059 0.094 0.000 1.256 58 L HN 0.082 nan 8.230 nan 0.000 0.413 59 T N 2.546 117.216 114.554 0.194 0.000 2.924 59 T HA 0.746 5.096 4.350 -0.001 0.000 0.291 59 T C -0.432 174.395 174.700 0.212 0.000 1.045 59 T CA -0.818 61.379 62.100 0.161 0.000 1.015 59 T CB 1.430 70.459 68.868 0.269 0.000 1.103 59 T HN 0.490 nan 8.240 nan 0.000 0.496 60 L N 1.282 122.472 121.223 -0.054 0.000 2.334 60 L HA 0.709 5.049 4.340 -0.001 0.000 0.276 60 L C -1.361 175.361 176.870 -0.245 0.000 1.014 60 L CA -0.857 53.991 54.840 0.014 0.000 0.815 60 L CB 1.673 43.713 42.059 -0.032 0.000 1.268 60 L HN 0.728 nan 8.230 nan 0.000 0.428 61 W N 2.399 123.696 121.300 -0.005 0.000 2.968 61 W HA 0.399 5.059 4.660 -0.001 0.000 0.337 61 W C -0.460 176.024 176.519 -0.058 0.000 1.060 61 W CA -0.685 56.643 57.345 -0.028 0.000 1.240 61 W CB 1.407 30.858 29.460 -0.016 0.000 1.370 61 W HN 0.229 nan 8.180 nan 0.000 0.459 62 K N 2.636 123.091 120.400 0.090 0.000 2.312 62 K HA 0.747 5.067 4.320 -0.001 0.000 0.287 62 K C -0.352 176.200 176.600 -0.079 0.000 1.062 62 K CA 0.092 56.381 56.287 0.004 0.000 0.934 62 K CB 0.437 32.923 32.500 -0.024 0.000 1.027 62 K HN 0.590 nan 8.250 nan 0.000 0.478 63 A N 3.744 126.458 122.820 -0.177 0.000 2.604 63 A HA 0.416 4.735 4.320 -0.001 0.000 0.295 63 A C -1.880 175.504 177.584 -0.333 0.000 1.067 63 A CA -0.849 50.898 52.037 -0.485 0.000 0.683 63 A CB 1.721 20.040 19.000 -1.135 0.000 1.281 63 A HN 0.752 nan 8.150 nan 0.000 0.407 64 D N 1.256 121.496 120.400 -0.267 0.000 2.934 64 D HA 0.424 5.064 4.640 -0.001 0.000 0.230 64 D C 0.549 176.976 176.300 0.212 0.000 1.204 64 D CA -0.479 53.538 54.000 0.029 0.000 0.873 64 D CB 1.939 42.750 40.800 0.018 0.000 1.645 64 D HN 0.351 nan 8.370 nan 0.000 0.502 65 L N 2.287 123.724 121.223 0.357 0.000 2.141 65 L HA -0.092 4.248 4.340 -0.001 0.000 0.209 65 L C 2.457 179.435 176.870 0.180 0.000 1.094 65 L CA 1.305 56.353 54.840 0.347 0.000 0.763 65 L CB -0.210 41.985 42.059 0.226 0.000 0.908 65 L HN 0.485 nan 8.230 nan 0.000 0.437 66 A N -1.087 121.807 122.820 0.123 0.000 2.019 66 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 66 A C 0.537 178.157 177.584 0.060 0.000 1.164 66 A CA 0.978 53.058 52.037 0.073 0.000 0.644 66 A CB -0.347 18.685 19.000 0.053 0.000 0.805 66 A HN 0.267 nan 8.150 nan 0.000 0.449 67 D N 1.158 121.597 120.400 0.066 0.000 2.396 67 D HA 0.460 5.100 4.640 -0.001 0.000 0.225 67 D C 0.324 176.657 176.300 0.055 0.000 1.121 67 D CA 0.438 54.462 54.000 0.039 0.000 0.853 67 D CB 0.663 41.468 40.800 0.008 0.000 1.043 67 D HN 0.490 nan 8.370 nan 0.000 0.500 68 E N 0.419 120.644 120.200 0.042 0.000 2.452 68 E HA 0.378 4.727 4.350 -0.001 0.000 0.261 68 E C 1.422 178.046 176.600 0.041 0.000 0.987 68 E CA -0.010 56.414 56.400 0.041 0.000 0.926 68 E CB -0.041 29.673 29.700 0.023 0.000 0.934 68 E HN 0.689 nan 8.360 nan 0.000 0.452 69 G N 1.045 109.878 108.800 0.054 0.000 2.189 69 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.267 69 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.267 69 G C 1.517 176.446 174.900 0.050 0.000 0.975 69 G CA 1.628 46.758 45.100 0.051 0.000 0.644 69 G HN 1.908 nan 8.290 nan 0.000 0.537 70 S N -0.752 114.969 115.700 0.035 0.000 2.447 70 S HA 0.173 4.643 4.470 -0.001 0.000 0.233 70 S C 1.661 176.122 174.600 -0.233 0.000 1.006 70 S CA 1.322 59.453 58.200 -0.115 0.000 0.957 70 S CB -0.315 62.754 63.200 -0.217 0.000 0.773 70 S HN 0.375 nan 8.310 nan 0.000 0.507 71 F N 1.948 121.885 119.950 -0.021 0.000 2.797 71 F HA 0.289 4.816 4.527 -0.001 0.000 0.302 71 F C 1.599 177.356 175.800 -0.072 0.000 1.130 71 F CA -0.407 57.564 58.000 -0.048 0.000 1.387 71 F CB -0.257 38.692 39.000 -0.084 0.000 1.107 71 F HN 0.079 nan 8.300 nan 0.000 0.577 72 D N 1.098 121.543 120.400 0.076 0.000 2.092 72 D HA -0.185 4.455 4.640 -0.001 0.000 0.193 72 D C 2.480 178.777 176.300 -0.004 0.000 0.994 72 D CA 1.964 55.984 54.000 0.033 0.000 0.828 72 D CB -0.309 40.510 40.800 0.031 0.000 0.963 72 D HN 0.408 nan 8.370 nan 0.000 0.450 73 E N 0.578 120.783 120.200 0.009 0.000 2.072 73 E HA 0.035 4.384 4.350 -0.001 0.000 0.190 73 E C 2.101 178.566 176.600 -0.225 0.000 0.982 73 E CA 1.451 57.861 56.400 0.016 0.000 0.803 73 E CB -1.008 28.806 29.700 0.191 0.000 0.755 73 E HN 0.307 nan 8.360 nan 0.000 0.453 74 A N 0.403 123.001 122.820 -0.369 0.000 1.908 74 A HA -0.029 4.291 4.320 -0.001 0.000 0.218 74 A C 2.475 179.719 177.584 -0.567 0.000 1.181 74 A CA 1.688 53.178 52.037 -0.911 0.000 0.627 74 A CB -0.396 18.277 19.000 -0.544 0.000 0.818 74 A HN 0.512 nan 8.150 nan 0.000 0.445 75 I N -0.974 119.446 120.570 -0.250 0.000 2.480 75 I HA -0.057 4.112 4.170 -0.001 0.000 0.251 75 I C 1.162 177.204 176.117 -0.126 0.000 1.124 75 I CA 0.313 61.522 61.300 -0.152 0.000 1.444 75 I CB -0.069 37.888 38.000 -0.072 0.000 1.098 75 I HN 0.158 nan 8.210 nan 0.000 0.428 76 K N 1.538 121.874 120.400 -0.108 0.000 2.437 76 K HA 0.040 4.360 4.320 -0.001 0.000 0.277 76 K C 0.936 177.505 176.600 -0.053 0.000 1.073 76 K CA 1.092 57.346 56.287 -0.057 0.000 1.105 76 K CB -0.059 32.426 32.500 -0.025 0.000 0.881 76 K HN 0.419 nan 8.250 nan 0.000 0.475 77 G N 2.827 111.615 108.800 -0.020 0.000 2.175 77 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.244 77 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.244 77 G C 0.143 175.046 174.900 0.006 0.000 0.982 77 G CA -0.055 45.047 45.100 0.003 0.000 0.641 77 G HN 0.672 nan 8.290 nan 0.000 0.527 78 C N 1.809 121.097 119.300 -0.020 0.000 2.593 78 C HA 0.558 5.017 4.460 -0.001 0.000 0.409 78 C C 2.351 177.365 174.990 0.041 0.000 1.304 78 C CA 0.683 59.700 59.018 -0.002 0.000 2.007 78 C CB 0.734 28.443 27.740 -0.051 0.000 2.614 78 C HN 0.727 nan 8.230 nan 0.000 0.585 79 T N 0.571 115.182 114.554 0.095 0.000 2.937 79 T HA 0.191 4.541 4.350 -0.001 0.000 0.260 79 T C 0.773 175.605 174.700 0.219 0.000 1.051 79 T CA 0.783 62.983 62.100 0.165 0.000 1.141 79 T CB 0.029 69.032 68.868 0.226 0.000 0.879 79 T HN 0.867 nan 8.240 nan 0.000 0.459 80 G N 0.425 109.266 108.800 0.068 0.000 2.524 80 G HA2 0.598 4.558 3.960 -0.001 0.000 0.310 80 G HA3 0.598 4.558 3.960 -0.001 0.000 0.310 80 G C -1.655 173.037 174.900 -0.346 0.000 1.279 80 G CA -0.623 44.311 45.100 -0.277 0.000 0.974 80 G HN 0.281 nan 8.290 nan 0.000 0.484 81 V N 0.987 120.672 119.914 -0.383 0.000 2.604 81 V HA 0.530 4.649 4.120 -0.001 0.000 0.305 81 V C -1.147 174.688 176.094 -0.431 0.000 1.043 81 V CA -0.661 61.480 62.300 -0.264 0.000 0.888 81 V CB 1.560 33.307 31.823 -0.127 0.000 0.995 81 V HN 0.599 nan 8.190 nan 0.000 0.429 82 F N 3.078 122.991 119.950 -0.062 0.000 2.325 82 F HA 0.379 4.906 4.527 -0.001 0.000 0.369 82 F C 0.270 176.133 175.800 0.105 0.000 1.095 82 F CA -0.582 57.429 58.000 0.018 0.000 1.082 82 F CB 0.674 39.650 39.000 -0.040 0.000 1.289 82 F HN 0.565 nan 8.300 nan 0.000 0.462 83 H N 3.412 122.587 119.070 0.175 0.000 3.008 83 H HA 0.355 4.910 4.556 -0.001 0.000 0.268 83 H C 0.250 175.697 175.328 0.198 0.000 1.323 83 H CA -0.441 55.703 56.048 0.160 0.000 1.401 83 H CB 0.488 30.355 29.762 0.175 0.000 1.556 83 H HN 0.457 nan 8.280 nan 0.000 0.502 84 V N 3.366 123.272 119.914 -0.013 0.000 3.263 84 V HA 0.270 4.389 4.120 -0.001 0.000 0.248 84 V C 1.510 177.499 176.094 -0.176 0.000 1.145 84 V CA 0.538 62.770 62.300 -0.113 0.000 1.107 84 V CB -0.556 31.237 31.823 -0.051 0.000 0.797 84 V HN 0.819 nan 8.190 nan 0.000 0.467 85 A N 0.197 122.954 122.820 -0.105 0.000 2.466 85 A HA 0.497 4.816 4.320 -0.001 0.000 0.238 85 A C 0.266 177.814 177.584 -0.061 0.000 1.074 85 A CA 0.736 52.766 52.037 -0.012 0.000 0.774 85 A CB 0.336 19.431 19.000 0.158 0.000 1.015 85 A HN 0.301 nan 8.150 nan 0.000 0.498 86 T N 1.717 116.281 114.554 0.016 0.000 2.982 86 T HA 0.574 4.924 4.350 -0.001 0.000 0.321 86 T C -2.974 171.774 174.700 0.081 0.000 1.229 86 T CA -0.806 61.328 62.100 0.057 0.000 1.044 86 T CB 1.126 70.012 68.868 0.030 0.000 1.184 86 T HN 0.512 nan 8.240 nan 0.000 0.477 87 P HA 0.550 nan 4.420 nan 0.000 0.271 87 P C -0.465 176.932 177.300 0.163 0.000 1.216 87 P CA -0.183 62.984 63.100 0.111 0.000 0.771 87 P CB 0.536 32.292 31.700 0.093 0.000 0.864 94 D N 0.684 121.078 120.400 -0.010 0.000 2.400 94 D HA 0.439 5.078 4.640 -0.001 0.000 0.272 94 D C -2.308 173.975 176.300 -0.029 0.000 1.220 94 D CA -2.009 51.992 54.000 0.003 0.000 0.897 94 D CB 1.969 42.773 40.800 0.008 0.000 1.134 94 D HN 0.085 nan 8.370 nan 0.000 0.507 95 P HA -0.137 nan 4.420 nan 0.000 0.216 95 P C 1.266 178.474 177.300 -0.153 0.000 1.150 95 P CA 0.760 63.742 63.100 -0.197 0.000 0.837 95 P CB 0.393 31.858 31.700 -0.393 0.000 0.786 96 E N -0.653 119.523 120.200 -0.039 0.000 2.147 96 E HA -0.193 4.157 4.350 -0.001 0.000 0.199 96 E C 1.483 178.073 176.600 -0.016 0.000 1.005 96 E CA 1.143 57.544 56.400 0.003 0.000 0.810 96 E CB -0.526 29.218 29.700 0.072 0.000 0.736 96 E HN 0.420 nan 8.360 nan 0.000 0.460 97 N N -0.173 118.517 118.700 -0.017 0.000 2.463 97 N HA -0.002 4.737 4.740 -0.001 0.000 0.183 97 N C 1.475 176.970 175.510 -0.024 0.000 1.064 97 N CA 0.191 53.233 53.050 -0.013 0.000 0.879 97 N CB 0.257 38.744 38.487 -0.001 0.000 1.148 97 N HN 0.230 nan 8.380 nan 0.000 0.451 98 E N 0.485 120.660 120.200 -0.042 0.000 2.285 98 E HA 0.006 4.356 4.350 -0.001 0.000 0.194 98 E C 1.296 177.862 176.600 -0.057 0.000 0.997 98 E CA 0.673 57.047 56.400 -0.043 0.000 0.845 98 E CB 0.597 30.267 29.700 -0.049 0.000 0.782 98 E HN 0.100 nan 8.360 nan 0.000 0.491 99 V N -0.391 119.463 119.914 -0.101 0.000 3.102 99 V HA 0.010 4.129 4.120 -0.001 0.000 0.225 99 V C 1.932 177.974 176.094 -0.086 0.000 1.301 99 V CA -0.040 62.190 62.300 -0.118 0.000 1.308 99 V CB -0.207 31.444 31.823 -0.287 0.000 1.129 99 V HN 0.086 nan 8.190 nan 0.000 0.502 100 I N 0.728 121.229 120.570 -0.115 0.000 2.113 100 I HA -0.243 3.926 4.170 -0.001 0.000 0.238 100 I C 2.588 178.698 176.117 -0.012 0.000 1.070 100 I CA 2.128 63.391 61.300 -0.062 0.000 1.332 100 I CB -0.321 37.641 38.000 -0.063 0.000 1.044 100 I HN 0.240 nan 8.210 nan 0.000 0.402 101 K N 0.581 120.975 120.400 -0.010 0.000 2.002 101 K HA -0.139 4.180 4.320 -0.001 0.000 0.209 101 K C -0.526 176.076 176.600 0.004 0.000 1.048 101 K CA 1.573 57.860 56.287 0.001 0.000 0.930 101 K CB -0.930 31.571 32.500 0.002 0.000 0.714 101 K HN 0.142 nan 8.250 nan 0.000 0.438 102 P HA -0.173 nan 4.420 nan 0.000 0.216 102 P C 0.945 178.264 177.300 0.032 0.000 1.154 102 P CA 1.670 64.783 63.100 0.021 0.000 0.865 102 P CB -0.168 31.549 31.700 0.029 0.000 0.789 103 T N -0.411 114.167 114.554 0.041 0.000 2.777 103 T HA -0.065 4.284 4.350 -0.001 0.000 0.266 103 T C 1.873 176.596 174.700 0.039 0.000 1.040 103 T CA 1.107 63.252 62.100 0.074 0.000 1.141 103 T CB -0.819 68.108 68.868 0.098 0.000 0.868 103 T HN 0.089 nan 8.240 nan 0.000 0.444 104 I N 1.067 121.644 120.570 0.012 0.000 2.163 104 I HA -0.145 4.024 4.170 -0.001 0.000 0.240 104 I C 2.658 178.730 176.117 -0.076 0.000 1.081 104 I CA 1.427 62.709 61.300 -0.029 0.000 1.353 104 I CB -0.453 37.540 38.000 -0.012 0.000 1.054 104 I HN 0.265 nan 8.210 nan 0.000 0.407 105 E N 1.049 121.220 120.200 -0.049 0.000 2.077 105 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 105 E C 2.329 178.872 176.600 -0.096 0.000 0.989 105 E CA 1.241 57.603 56.400 -0.064 0.000 0.800 105 E CB -0.410 29.275 29.700 -0.026 0.000 0.746 105 E HN 0.603 nan 8.360 nan 0.000 0.452 106 G N 1.485 110.247 108.800 -0.064 0.000 2.491 106 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.218 106 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.218 106 G C 1.576 176.323 174.900 -0.256 0.000 1.180 106 G CA 1.357 46.398 45.100 -0.099 0.000 0.774 106 G HN 0.151 nan 8.290 nan 0.000 0.562 107 M N 0.472 119.946 119.600 -0.210 0.000 2.065 107 M HA 0.035 4.515 4.480 -0.001 0.000 0.259 107 M C 2.456 178.468 176.300 -0.479 0.000 1.071 107 M CA 1.496 56.582 55.300 -0.357 0.000 1.109 107 M CB -0.618 31.781 32.600 -0.334 0.000 1.313 107 M HN 0.179 nan 8.290 nan 0.000 0.408 108 L N -0.508 120.463 121.223 -0.420 0.000 2.012 108 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 108 L C 2.572 179.142 176.870 -0.499 0.000 1.073 108 L CA 1.396 55.904 54.840 -0.553 0.000 0.748 108 L CB -1.869 39.965 42.059 -0.375 0.000 0.891 108 L HN 0.619 nan 8.230 nan 0.000 0.431 109 G N 0.386 108.997 108.800 -0.315 0.000 2.547 109 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.221 109 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.221 109 G C 1.555 176.291 174.900 -0.273 0.000 1.140 109 G CA 1.187 46.155 45.100 -0.221 0.000 0.760 109 G HN 0.375 nan 8.290 nan 0.000 0.583 110 I N 0.175 120.482 120.570 -0.439 0.000 2.876 110 I HA 0.018 4.188 4.170 -0.001 0.000 0.264 110 I C 2.705 178.599 176.117 -0.371 0.000 1.204 110 I CA 0.384 61.401 61.300 -0.472 0.000 1.485 110 I CB -0.014 37.515 38.000 -0.785 0.000 1.103 110 I HN 0.235 nan 8.210 nan 0.000 0.446 111 M N -0.049 119.274 119.600 -0.462 0.000 2.236 111 M HA -0.110 4.370 4.480 -0.001 0.000 0.266 111 M C 2.126 178.279 176.300 -0.245 0.000 1.070 111 M CA 1.475 56.521 55.300 -0.422 0.000 1.137 111 M CB -0.385 31.768 32.600 -0.745 0.000 1.378 111 M HN -0.015 nan 8.290 nan 0.000 0.426 112 K N 0.576 120.805 120.400 -0.285 0.000 2.009 112 K HA -0.087 4.232 4.320 -0.001 0.000 0.210 112 K C 2.190 178.770 176.600 -0.033 0.000 1.049 112 K CA 1.804 58.066 56.287 -0.043 0.000 0.929 112 K CB -0.243 32.233 32.500 -0.040 0.000 0.714 112 K HN 0.145 nan 8.250 nan 0.000 0.440 113 S N 0.585 116.242 115.700 -0.072 0.000 2.387 113 S HA -0.198 4.271 4.470 -0.001 0.000 0.230 113 S C 2.164 176.741 174.600 -0.038 0.000 1.035 113 S CA 1.212 59.391 58.200 -0.035 0.000 1.014 113 S CB -0.413 62.781 63.200 -0.010 0.000 0.836 113 S HN 0.382 nan 8.310 nan 0.000 0.466 114 C N 1.285 120.545 119.300 -0.066 0.000 2.440 114 C HA 0.054 4.514 4.460 -0.001 0.000 0.278 114 C C 3.011 177.997 174.990 -0.007 0.000 1.295 114 C CA 0.482 59.474 59.018 -0.044 0.000 1.738 114 C CB -1.472 26.232 27.740 -0.060 0.000 1.987 114 C HN 0.688 nan 8.230 nan 0.000 0.492 115 A N 0.487 123.316 122.820 0.014 0.000 1.854 115 A HA 0.154 4.474 4.320 -0.001 0.000 0.214 115 A C 2.394 179.991 177.584 0.022 0.000 1.192 115 A CA 1.777 53.836 52.037 0.035 0.000 0.611 115 A CB -1.120 17.925 19.000 0.076 0.000 0.832 115 A HN 0.549 nan 8.150 nan 0.000 0.442 116 A N -0.109 122.723 122.820 0.020 0.000 2.042 116 A HA 0.010 4.329 4.320 -0.001 0.000 0.222 116 A C 2.342 179.931 177.584 0.009 0.000 1.167 116 A CA 2.324 54.370 52.037 0.015 0.000 0.649 116 A CB -0.844 18.164 19.000 0.014 0.000 0.809 116 A HN 1.139 nan 8.150 nan 0.000 0.457 117 A N -1.761 121.062 122.820 0.004 0.000 2.067 117 A HA 0.167 4.487 4.320 -0.001 0.000 0.217 117 A C 1.424 179.013 177.584 0.008 0.000 1.156 117 A CA 1.573 53.610 52.037 0.001 0.000 0.683 117 A CB -0.186 18.808 19.000 -0.011 0.000 0.808 117 A HN 0.508 nan 8.150 nan 0.000 0.455 118 K N -2.232 118.176 120.400 0.012 0.000 3.557 118 K HA -0.229 4.091 4.320 -0.001 0.000 0.292 118 K C 1.138 177.751 176.600 0.021 0.000 1.167 118 K CA 2.181 58.478 56.287 0.016 0.000 1.048 118 K CB -2.333 30.176 32.500 0.015 0.000 1.368 118 K HN 0.763 nan 8.250 nan 0.000 0.425 119 T N -2.609 111.957 114.554 0.021 0.000 3.086 119 T HA 0.296 4.645 4.350 -0.001 0.000 0.250 119 T C 0.502 175.227 174.700 0.042 0.000 1.074 119 T CA -0.104 62.014 62.100 0.030 0.000 0.988 119 T CB 0.261 69.147 68.868 0.029 0.000 0.988 119 T HN -0.023 nan 8.240 nan 0.000 0.530 120 V N 3.883 123.819 119.914 0.036 0.000 2.455 120 V HA 0.286 4.406 4.120 -0.001 0.000 0.273 120 V C 1.733 177.872 176.094 0.074 0.000 1.045 120 V CA -0.698 61.633 62.300 0.053 0.000 0.976 120 V CB 0.645 32.484 31.823 0.027 0.000 0.993 120 V HN 0.551 nan 8.190 nan 0.000 0.475 121 R N 4.377 124.944 120.500 0.111 0.000 2.127 121 R HA 0.160 4.499 4.340 -0.001 0.000 0.217 121 R C 1.022 177.383 176.300 0.100 0.000 1.074 121 R CA 0.310 56.463 56.100 0.088 0.000 0.991 121 R CB 0.473 30.809 30.300 0.060 0.000 0.895 121 R HN 0.569 nan 8.270 nan 0.000 0.450 122 R N 0.328 120.940 120.500 0.187 0.000 2.566 122 R HA 0.365 4.704 4.340 -0.001 0.000 0.271 122 R C -1.949 174.447 176.300 0.160 0.000 1.071 122 R CA -0.675 55.540 56.100 0.191 0.000 0.915 122 R CB 1.897 32.301 30.300 0.175 0.000 1.228 122 R HN 0.153 nan 8.270 nan 0.000 0.449 123 L N 5.217 126.511 121.223 0.119 0.000 2.313 123 L HA 0.574 4.913 4.340 -0.001 0.000 0.283 123 L C -1.280 175.630 176.870 0.067 0.000 1.013 123 L CA -0.891 53.991 54.840 0.070 0.000 0.816 123 L CB 1.819 43.974 42.059 0.160 0.000 1.236 123 L HN 0.453 nan 8.230 nan 0.000 0.419 124 V N 5.614 125.475 119.914 -0.089 0.000 2.357 124 V HA 0.298 4.418 4.120 -0.001 0.000 0.284 124 V C -0.474 175.686 176.094 0.111 0.000 1.018 124 V CA -0.527 61.726 62.300 -0.077 0.000 0.841 124 V CB 1.462 33.206 31.823 -0.131 0.000 0.991 124 V HN 0.518 nan 8.190 nan 0.000 0.437 125 F N 3.988 123.863 119.950 -0.124 0.000 2.415 125 F HA 0.564 5.090 4.527 -0.001 0.000 0.348 125 F C 0.649 176.426 175.800 -0.039 0.000 1.119 125 F CA -0.460 57.538 58.000 -0.003 0.000 1.069 125 F CB 1.491 40.531 39.000 0.067 0.000 1.124 125 F HN 0.483 nan 8.300 nan 0.000 0.472 126 T N 5.442 119.716 114.554 -0.466 0.000 2.727 126 T HA 0.231 4.580 4.350 -0.001 0.000 0.295 126 T C 0.371 174.430 174.700 -1.068 0.000 0.915 126 T CA -0.095 61.724 62.100 -0.468 0.000 1.066 126 T CB 0.861 69.665 68.868 -0.106 0.000 0.891 126 T HN 0.677 nan 8.240 nan 0.000 0.516 127 S N 2.427 117.670 115.700 -0.762 0.000 2.397 127 S HA 0.767 5.237 4.470 -0.001 0.000 0.261 127 S C 0.076 174.546 174.600 -0.217 0.000 1.151 127 S CA -0.579 57.302 58.200 -0.531 0.000 1.022 127 S CB 0.949 64.068 63.200 -0.136 0.000 1.187 127 S HN 0.700 nan 8.310 nan 0.000 0.473 128 S N -1.459 114.209 115.700 -0.052 0.000 2.537 128 S HA 0.598 5.068 4.470 -0.001 0.000 0.271 128 S C 0.359 174.981 174.600 0.037 0.000 1.148 128 S CA 0.024 58.222 58.200 -0.004 0.000 0.868 128 S CB 0.940 64.172 63.200 0.053 0.000 1.115 128 S HN 0.987 nan 8.310 nan 0.000 0.461 129 A N 3.046 125.867 122.820 0.001 0.000 1.978 129 A HA 0.103 4.423 4.320 -0.001 0.000 0.220 129 A C 2.030 179.620 177.584 0.011 0.000 1.170 129 A CA 2.132 54.181 52.037 0.020 0.000 0.636 129 A CB -1.411 17.408 19.000 -0.302 0.000 0.810 129 A HN 1.367 nan 8.150 nan 0.000 0.448 130 G N -0.523 108.280 108.800 0.006 0.000 2.498 130 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.219 130 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.219 130 G C 1.510 176.448 174.900 0.063 0.000 1.119 130 G CA 1.720 46.792 45.100 -0.048 0.000 0.766 130 G HN 0.746 nan 8.290 nan 0.000 0.552 131 T N -2.499 112.136 114.554 0.135 0.000 3.118 131 T HA 0.184 4.533 4.350 -0.001 0.000 0.260 131 T C 1.839 176.585 174.700 0.076 0.000 1.139 131 T CA 0.991 63.210 62.100 0.198 0.000 1.085 131 T CB 0.350 69.371 68.868 0.255 0.000 0.934 131 T HN 0.026 nan 8.240 nan 0.000 0.518 132 V N 2.232 122.128 119.914 -0.031 0.000 2.854 132 V HA 0.214 4.333 4.120 -0.001 0.000 0.236 132 V C 1.736 177.697 176.094 -0.221 0.000 1.157 132 V CA 0.817 63.023 62.300 -0.157 0.000 1.187 132 V CB 0.156 31.850 31.823 -0.215 0.000 0.949 132 V HN 0.691 nan 8.190 nan 0.000 0.488 133 N N 0.242 118.753 118.700 -0.315 0.000 2.338 133 N HA 0.107 4.846 4.740 -0.001 0.000 0.251 133 N C -0.255 175.082 175.510 -0.289 0.000 1.199 133 N CA -0.175 52.519 53.050 -0.592 0.000 0.879 133 N CB 0.243 38.064 38.487 -1.109 0.000 1.159 133 N HN 0.275 nan 8.380 nan 0.000 0.514 134 I N 2.779 123.256 120.570 -0.156 0.000 2.241 134 I HA 0.205 4.375 4.170 -0.001 0.000 0.294 134 I C 0.123 176.334 176.117 0.156 0.000 1.145 134 I CA 0.046 61.327 61.300 -0.032 0.000 1.261 134 I CB -0.475 37.436 38.000 -0.148 0.000 1.475 134 I HN 0.280 nan 8.210 nan 0.000 0.533 135 Q N 3.330 123.128 119.800 -0.002 0.000 2.501 135 Q HA 0.393 4.732 4.340 -0.001 0.000 0.288 135 Q C 0.263 175.812 176.000 -0.752 0.000 1.051 135 Q CA -0.735 54.853 55.803 -0.359 0.000 0.788 135 Q CB 1.905 30.558 28.738 -0.142 0.000 1.469 135 Q HN 0.378 nan 8.270 nan 0.000 0.416 136 E N 0.252 119.675 120.200 -1.294 0.000 2.051 136 E HA -0.191 4.159 4.350 -0.001 0.000 0.192 136 E C -0.195 176.280 176.600 -0.208 0.000 0.991 136 E CA 1.160 57.083 56.400 -0.795 0.000 0.799 136 E CB 0.109 29.468 29.700 -0.570 0.000 0.748 136 E HN 0.631 nan 8.360 nan 0.000 0.449 137 H N 0.385 119.336 119.070 -0.198 0.000 2.527 137 H HA 0.151 4.707 4.556 -0.001 0.000 0.321 137 H C -0.888 174.439 175.328 -0.001 0.000 1.087 137 H CA -0.723 55.283 56.048 -0.071 0.000 1.337 137 H CB 0.713 30.439 29.762 -0.059 0.000 1.440 137 H HN -0.092 nan 8.280 nan 0.000 0.490 138 Q N 5.165 124.643 119.800 -0.536 0.000 2.322 138 Q HA 0.185 4.525 4.340 -0.001 0.000 0.256 138 Q C -0.082 175.646 176.000 -0.452 0.000 0.960 138 Q CA -0.428 55.219 55.803 -0.259 0.000 0.934 138 Q CB 1.424 30.111 28.738 -0.084 0.000 1.200 138 Q HN 0.703 nan 8.270 nan 0.000 0.435 139 L N 4.325 125.417 121.223 -0.220 0.000 2.482 139 L HA 0.004 4.344 4.340 -0.001 0.000 0.273 139 L C -1.187 175.551 176.870 -0.220 0.000 1.228 139 L CA -1.176 53.464 54.840 -0.334 0.000 0.827 139 L CB 0.007 41.613 42.059 -0.755 0.000 1.099 139 L HN 0.383 nan 8.230 nan 0.000 0.494 140 P HA -0.022 nan 4.420 nan 0.000 0.222 140 P C -0.509 176.750 177.300 -0.069 0.000 1.153 140 P CA 0.736 63.791 63.100 -0.074 0.000 0.798 140 P CB 0.404 32.073 31.700 -0.052 0.000 0.796 141 V N -0.838 118.961 119.914 -0.191 0.000 2.623 141 V HA 0.290 4.410 4.120 -0.001 0.000 0.304 141 V C -0.991 174.865 176.094 -0.397 0.000 1.054 141 V CA -0.906 61.300 62.300 -0.157 0.000 0.882 141 V CB 1.661 33.421 31.823 -0.104 0.000 1.002 141 V HN -0.116 nan 8.190 nan 0.000 0.424 142 Y N 3.257 123.395 120.300 -0.270 0.000 2.352 142 Y HA 0.647 5.196 4.550 -0.001 0.000 0.326 142 Y C 0.335 175.991 175.900 -0.407 0.000 1.166 142 Y CA -0.293 57.531 58.100 -0.459 0.000 1.182 142 Y CB 1.600 39.496 38.460 -0.940 0.000 1.216 142 Y HN 0.881 nan 8.280 nan 0.000 0.474 143 D N -0.627 119.634 120.400 -0.231 0.000 2.714 143 D HA 0.230 4.869 4.640 -0.001 0.000 0.278 143 D C 0.026 176.189 176.300 -0.228 0.000 1.102 143 D CA -0.720 53.160 54.000 -0.200 0.000 1.108 143 D CB 0.593 41.305 40.800 -0.147 0.000 1.444 143 D HN 0.364 nan 8.370 nan 0.000 0.568 144 E N -0.800 119.272 120.200 -0.213 0.000 2.401 144 E HA -0.055 4.294 4.350 -0.001 0.000 0.199 144 E C 1.510 177.942 176.600 -0.281 0.000 1.023 144 E CA 1.262 57.504 56.400 -0.262 0.000 0.859 144 E CB -0.221 29.332 29.700 -0.244 0.000 0.780 144 E HN 0.469 nan 8.360 nan 0.000 0.523 145 S N -1.068 114.515 115.700 -0.194 0.000 2.562 145 S HA 0.024 4.494 4.470 -0.001 0.000 0.221 145 S C 0.802 175.343 174.600 -0.097 0.000 0.975 145 S CA -0.384 57.750 58.200 -0.111 0.000 0.918 145 S CB -0.215 62.949 63.200 -0.060 0.000 0.772 145 S HN 0.119 nan 8.310 nan 0.000 0.531 146 C N 1.912 121.094 119.300 -0.197 0.000 2.452 146 C HA 0.654 5.113 4.460 -0.001 0.000 0.379 146 C C -0.375 174.474 174.990 -0.235 0.000 1.275 146 C CA -0.916 58.045 59.018 -0.094 0.000 2.056 146 C CB -0.910 26.835 27.740 0.009 0.000 2.506 146 C HN 0.686 nan 8.230 nan 0.000 0.560 147 W N 1.193 122.527 121.300 0.058 0.000 2.936 147 W HA 0.475 5.135 4.660 -0.001 0.000 0.338 147 W C 0.174 176.736 176.519 0.073 0.000 1.121 147 W CA -0.324 57.062 57.345 0.070 0.000 1.209 147 W CB 1.164 30.670 29.460 0.076 0.000 1.420 147 W HN 0.542 nan 8.180 nan 0.000 0.516 148 S N 1.152 117.065 115.700 0.355 0.000 2.589 148 S HA 0.012 4.482 4.470 -0.001 0.000 0.265 148 S C -0.570 174.184 174.600 0.257 0.000 1.342 148 S CA -0.135 58.208 58.200 0.238 0.000 1.005 148 S CB 0.393 63.715 63.200 0.203 0.000 0.909 148 S HN 0.377 nan 8.310 nan 0.000 0.555 149 D N 1.745 122.286 120.400 0.235 0.000 2.443 149 D HA 0.201 4.841 4.640 -0.001 0.000 0.221 149 D C 0.918 177.381 176.300 0.272 0.000 1.097 149 D CA -0.395 53.742 54.000 0.228 0.000 0.865 149 D CB 0.418 41.333 40.800 0.191 0.000 1.034 149 D HN 0.249 nan 8.370 nan 0.000 0.511 150 M N 2.655 122.385 119.600 0.218 0.000 2.117 150 M HA -0.116 4.363 4.480 -0.001 0.000 0.262 150 M C 2.113 178.524 176.300 0.185 0.000 1.065 150 M CA 1.554 56.980 55.300 0.210 0.000 1.114 150 M CB -1.321 31.377 32.600 0.163 0.000 1.361 150 M HN 0.593 nan 8.290 nan 0.000 0.408 151 E N 0.014 120.309 120.200 0.159 0.000 2.110 151 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 151 E C 1.792 178.487 176.600 0.158 0.000 0.988 151 E CA 1.420 57.895 56.400 0.126 0.000 0.804 151 E CB -1.305 28.458 29.700 0.105 0.000 0.745 151 E HN 0.525 nan 8.360 nan 0.000 0.458 152 F N 0.354 120.340 119.950 0.060 0.000 2.186 152 F HA -0.092 4.434 4.527 -0.001 0.000 0.299 152 F C 2.397 178.240 175.800 0.072 0.000 1.090 152 F CA 1.253 59.287 58.000 0.057 0.000 1.307 152 F CB -0.514 38.529 39.000 0.072 0.000 1.019 152 F HN 0.319 nan 8.300 nan 0.000 0.489 153 C N 1.113 120.471 119.300 0.098 0.000 2.436 153 C HA -0.136 4.323 4.460 -0.001 0.000 0.277 153 C C 2.812 177.733 174.990 -0.116 0.000 1.241 153 C CA 1.176 60.239 59.018 0.076 0.000 1.721 153 C CB -1.204 26.750 27.740 0.356 0.000 2.043 153 C HN 0.423 nan 8.230 nan 0.000 0.472 154 R N 1.088 121.537 120.500 -0.086 0.000 2.096 154 R HA -0.071 4.268 4.340 -0.001 0.000 0.235 154 R C 2.255 178.330 176.300 -0.374 0.000 1.127 154 R CA 1.575 57.492 56.100 -0.305 0.000 0.968 154 R CB -0.464 29.774 30.300 -0.104 0.000 0.861 154 R HN 0.563 nan 8.270 nan 0.000 0.440 155 A N 1.328 124.015 122.820 -0.222 0.000 1.975 155 A HA -0.125 4.195 4.320 -0.001 0.000 0.215 155 A C 2.046 179.488 177.584 -0.236 0.000 1.170 155 A CA 1.229 53.158 52.037 -0.180 0.000 0.656 155 A CB -0.024 18.940 19.000 -0.061 0.000 0.821 155 A HN 0.188 nan 8.150 nan 0.000 0.449 156 K N -0.115 120.089 120.400 -0.326 0.000 2.276 156 K HA 0.080 4.399 4.320 -0.001 0.000 0.198 156 K C 0.090 176.486 176.600 -0.340 0.000 1.052 156 K CA 0.582 56.672 56.287 -0.328 0.000 0.984 156 K CB -0.091 32.104 32.500 -0.508 0.000 0.836 156 K HN 0.193 nan 8.250 nan 0.000 0.490 157 K N 2.508 122.621 120.400 -0.478 0.000 3.689 157 K HA -0.153 4.166 4.320 -0.001 0.000 0.276 157 K C 0.029 176.528 176.600 -0.167 0.000 0.932 157 K CA 0.682 56.606 56.287 -0.604 0.000 0.758 157 K CB -1.735 30.267 32.500 -0.830 0.000 1.500 157 K HN 0.429 nan 8.250 nan 0.000 0.448 158 M N -1.328 118.253 119.600 -0.030 0.000 2.157 158 M HA 0.142 4.622 4.480 -0.001 0.000 0.304 158 M C 0.367 176.751 176.300 0.140 0.000 1.171 158 M CA 0.436 55.774 55.300 0.063 0.000 1.157 158 M CB -0.649 32.018 32.600 0.112 0.000 1.403 158 M HN 0.130 nan 8.290 nan 0.000 0.473 159 T N 1.588 116.187 114.554 0.076 0.000 2.923 159 T HA 0.269 4.619 4.350 -0.001 0.000 0.309 159 T C 1.227 175.868 174.700 -0.098 0.000 1.059 159 T CA 1.353 63.459 62.100 0.010 0.000 1.133 159 T CB -0.254 68.591 68.868 -0.039 0.000 1.053 159 T HN 1.416 nan 8.240 nan 0.000 0.530 160 A N 2.000 124.694 122.820 -0.211 0.000 2.910 160 A HA -0.168 4.151 4.320 -0.001 0.000 0.267 160 A C 1.564 178.591 177.584 -0.928 0.000 1.310 160 A CA 1.656 53.423 52.037 -0.449 0.000 0.934 160 A CB -2.555 16.205 19.000 -0.399 0.000 1.057 160 A HN 1.122 nan 8.150 nan 0.000 0.742 161 W N -0.060 120.887 121.300 -0.588 0.000 2.325 161 W HA -0.285 4.374 4.660 -0.001 0.000 0.299 161 W C 1.857 178.203 176.519 -0.289 0.000 1.215 161 W CA 2.139 59.259 57.345 -0.375 0.000 1.244 161 W CB -1.361 28.019 29.460 -0.133 0.000 1.140 161 W HN 0.817 nan 8.180 nan 0.000 0.523 162 M N -0.074 118.651 119.600 -1.460 0.000 2.394 162 M HA -0.087 4.392 4.480 -0.001 0.000 0.264 162 M C 1.373 177.222 176.300 -0.753 0.000 1.073 162 M CA 1.307 55.742 55.300 -1.441 0.000 1.111 162 M CB -2.171 29.411 32.600 -1.696 0.000 1.401 162 M HN -0.030 nan 8.290 nan 0.000 0.448 163 Y N 0.275 120.282 120.300 -0.489 0.000 2.420 163 Y HA 0.064 4.613 4.550 -0.001 0.000 0.292 163 Y C 2.020 177.922 175.900 0.003 0.000 1.119 163 Y CA 0.645 58.599 58.100 -0.245 0.000 1.229 163 Y CB -0.800 37.496 38.460 -0.273 0.000 1.026 163 Y HN 0.036 nan 8.280 nan 0.000 0.554 164 F N -0.746 119.287 119.950 0.138 0.000 2.075 164 F HA -0.181 4.345 4.527 -0.001 0.000 0.297 164 F C 2.416 178.313 175.800 0.161 0.000 1.113 164 F CA 0.687 58.781 58.000 0.157 0.000 1.218 164 F CB -1.481 37.623 39.000 0.174 0.000 0.984 164 F HN -0.195 nan 8.300 nan 0.000 0.472 165 V N 0.272 120.374 119.914 0.314 0.000 2.343 165 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 165 V C 2.590 178.781 176.094 0.162 0.000 1.051 165 V CA 1.937 64.381 62.300 0.240 0.000 1.036 165 V CB -1.112 30.861 31.823 0.251 0.000 0.654 165 V HN 0.518 nan 8.190 nan 0.000 0.451 166 S N -0.001 115.748 115.700 0.081 0.000 2.356 166 S HA -0.230 4.240 4.470 -0.001 0.000 0.223 166 S C 2.017 176.722 174.600 0.176 0.000 1.032 166 S CA 1.212 59.463 58.200 0.084 0.000 1.005 166 S CB -0.331 62.884 63.200 0.025 0.000 0.867 166 S HN 0.479 nan 8.310 nan 0.000 0.449 167 K N 0.918 121.463 120.400 0.241 0.000 2.103 167 K HA 0.077 4.396 4.320 -0.001 0.000 0.204 167 K C 2.403 179.224 176.600 0.368 0.000 1.052 167 K CA 1.436 57.913 56.287 0.316 0.000 0.945 167 K CB -1.236 31.439 32.500 0.292 0.000 0.722 167 K HN 0.514 nan 8.250 nan 0.000 0.443 168 T N 2.640 117.407 114.554 0.355 0.000 2.674 168 T HA -0.061 4.289 4.350 -0.001 0.000 0.265 168 T C 2.092 176.974 174.700 0.304 0.000 1.039 168 T CA 1.017 63.372 62.100 0.424 0.000 1.150 168 T CB -0.258 68.844 68.868 0.391 0.000 0.864 168 T HN 0.075 nan 8.240 nan 0.000 0.427 169 L N 0.773 122.119 121.223 0.205 0.000 2.046 169 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 169 L C 3.088 180.019 176.870 0.101 0.000 1.077 169 L CA 1.295 56.206 54.840 0.118 0.000 0.747 169 L CB -0.749 41.366 42.059 0.094 0.000 0.896 169 L HN 0.265 nan 8.230 nan 0.000 0.432 170 A N -0.386 122.510 122.820 0.126 0.000 1.902 170 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 170 A C 2.281 179.883 177.584 0.030 0.000 1.181 170 A CA 1.870 53.939 52.037 0.053 0.000 0.623 170 A CB -0.475 18.573 19.000 0.079 0.000 0.818 170 A HN 0.471 nan 8.150 nan 0.000 0.443 171 E N -0.544 119.801 120.200 0.242 0.000 2.107 171 E HA -0.205 4.144 4.350 -0.001 0.000 0.191 171 E C 2.183 178.988 176.600 0.340 0.000 0.982 171 E CA 1.092 57.702 56.400 0.350 0.000 0.809 171 E CB -0.096 30.053 29.700 0.749 0.000 0.756 171 E HN 0.773 nan 8.360 nan 0.000 0.459 172 Q N 0.011 119.959 119.800 0.247 0.000 2.046 172 Q HA -0.115 4.225 4.340 -0.001 0.000 0.200 172 Q C 2.223 178.285 176.000 0.103 0.000 0.975 172 Q CA 1.339 57.207 55.803 0.108 0.000 0.836 172 Q CB -0.158 28.481 28.738 -0.165 0.000 0.896 172 Q HN 0.280 nan 8.270 nan 0.000 0.428 173 A N 1.242 124.082 122.820 0.034 0.000 1.917 173 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 173 A C 2.298 179.856 177.584 -0.044 0.000 1.182 173 A CA 1.821 53.856 52.037 -0.003 0.000 0.633 173 A CB -0.912 18.069 19.000 -0.032 0.000 0.819 173 A HN 0.420 nan 8.150 nan 0.000 0.448 174 A N -1.530 121.195 122.820 -0.159 0.000 1.902 174 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 174 A C 2.009 179.383 177.584 -0.349 0.000 1.181 174 A CA 1.302 53.088 52.037 -0.420 0.000 0.623 174 A CB -0.949 17.651 19.000 -0.667 0.000 0.818 174 A HN 0.760 nan 8.150 nan 0.000 0.443 175 W N 0.201 121.535 121.300 0.057 0.000 2.342 175 W HA -0.146 4.514 4.660 -0.000 0.000 0.297 175 W C 2.812 179.371 176.519 0.067 0.000 1.213 175 W CA 2.058 59.496 57.345 0.155 0.000 1.251 175 W CB -0.007 29.595 29.460 0.236 0.000 1.136 175 W HN 0.427 nan 8.180 nan 0.000 0.526 176 K N 0.210 120.759 120.400 0.248 0.000 1.971 176 K HA -0.283 4.036 4.320 -0.001 0.000 0.221 176 K C 1.511 178.186 176.600 0.125 0.000 1.050 176 K CA 1.801 58.179 56.287 0.151 0.000 0.967 176 K CB -1.922 30.633 32.500 0.093 0.000 0.733 176 K HN 0.341 nan 8.250 nan 0.000 0.445 177 Y N 1.119 121.389 120.300 -0.050 0.000 2.062 177 Y HA -0.318 4.232 4.550 -0.001 0.000 0.273 177 Y C 2.873 178.710 175.900 -0.105 0.000 1.206 177 Y CA 2.514 60.551 58.100 -0.105 0.000 1.125 177 Y CB -0.795 37.550 38.460 -0.191 0.000 0.951 177 Y HN 0.399 nan 8.280 nan 0.000 0.501 178 A N -0.635 122.243 122.820 0.097 0.000 1.948 178 A HA -0.280 4.040 4.320 -0.001 0.000 0.220 178 A C 2.130 179.803 177.584 0.149 0.000 1.177 178 A CA 2.335 54.419 52.037 0.078 0.000 0.636 178 A CB -0.563 18.471 19.000 0.057 0.000 0.815 178 A HN 0.507 nan 8.150 nan 0.000 0.449 179 K N -0.295 120.207 120.400 0.169 0.000 2.044 179 K HA -0.005 4.315 4.320 -0.001 0.000 0.204 179 K C 1.948 178.575 176.600 0.044 0.000 1.049 179 K CA 1.275 57.640 56.287 0.130 0.000 0.945 179 K CB -0.222 32.359 32.500 0.135 0.000 0.724 179 K HN 0.608 nan 8.250 nan 0.000 0.440 180 E N 0.771 120.968 120.200 -0.005 0.000 2.065 180 E HA -0.191 4.159 4.350 -0.001 0.000 0.201 180 E C 0.296 176.839 176.600 -0.094 0.000 1.016 180 E CA 1.417 57.771 56.400 -0.076 0.000 0.818 180 E CB -0.134 29.466 29.700 -0.168 0.000 0.749 180 E HN 0.278 nan 8.360 nan 0.000 0.453 181 N N 0.482 119.113 118.700 -0.116 0.000 2.453 181 N HA 0.116 4.856 4.740 -0.001 0.000 0.270 181 N C -0.811 174.686 175.510 -0.022 0.000 1.195 181 N CA -0.008 52.977 53.050 -0.108 0.000 0.902 181 N CB 0.133 38.497 38.487 -0.206 0.000 1.186 181 N HN 0.175 nan 8.380 nan 0.000 0.510 182 N N 0.098 118.803 118.700 0.008 0.000 2.604 182 N HA -0.212 4.527 4.740 -0.001 0.000 0.246 182 N C -0.721 174.825 175.510 0.061 0.000 1.190 182 N CA 0.351 53.425 53.050 0.040 0.000 0.738 182 N CB -0.815 37.689 38.487 0.027 0.000 1.125 182 N HN 0.461 nan 8.380 nan 0.000 0.561 183 I N 0.988 121.599 120.570 0.068 0.000 2.505 183 I HA -0.032 4.137 4.170 -0.001 0.000 0.287 183 I C 0.639 176.839 176.117 0.137 0.000 1.104 183 I CA 0.053 61.404 61.300 0.084 0.000 1.387 183 I CB 0.311 38.351 38.000 0.066 0.000 1.404 183 I HN 0.084 nan 8.210 nan 0.000 0.528 184 D N 7.977 128.463 120.400 0.143 0.000 2.352 184 D HA 0.088 4.728 4.640 -0.001 0.000 0.245 184 D C -1.140 175.314 176.300 0.258 0.000 1.224 184 D CA -0.011 54.100 54.000 0.186 0.000 0.879 184 D CB 0.418 41.294 40.800 0.125 0.000 1.057 184 D HN 0.161 nan 8.370 nan 0.000 0.491 185 F N 5.403 125.412 119.950 0.099 0.000 2.482 185 F HA 0.446 4.972 4.527 -0.001 0.000 0.331 185 F C -0.950 174.922 175.800 0.120 0.000 1.115 185 F CA -1.239 56.763 58.000 0.003 0.000 0.955 185 F CB 0.900 39.791 39.000 -0.183 0.000 1.136 185 F HN 0.161 nan 8.300 nan 0.000 0.452 186 I N 3.879 124.279 120.570 -0.283 0.000 2.603 186 I HA 0.381 4.551 4.170 -0.001 0.000 0.300 186 I C -0.132 175.659 176.117 -0.543 0.000 1.017 186 I CA -0.485 60.711 61.300 -0.173 0.000 1.098 186 I CB 2.078 40.079 38.000 0.000 0.000 1.279 186 I HN 0.653 nan 8.210 nan 0.000 0.437 187 T N 3.654 118.102 114.554 -0.177 0.000 2.856 187 T HA 0.805 5.155 4.350 -0.001 0.000 0.283 187 T C -0.573 174.124 174.700 -0.004 0.000 1.008 187 T CA -0.623 61.405 62.100 -0.119 0.000 0.997 187 T CB 1.760 70.660 68.868 0.053 0.000 0.992 187 T HN 0.336 nan 8.240 nan 0.000 0.454 188 I N 2.810 123.296 120.570 -0.140 0.000 2.436 188 I HA 0.433 4.603 4.170 -0.001 0.000 0.289 188 I C -0.704 175.337 176.117 -0.127 0.000 1.010 188 I CA -1.170 60.039 61.300 -0.151 0.000 1.098 188 I CB 1.969 39.728 38.000 -0.402 0.000 1.266 188 I HN 0.608 nan 8.210 nan 0.000 0.434 189 I N 8.474 129.023 120.570 -0.035 0.000 2.337 189 I HA 0.304 4.473 4.170 -0.001 0.000 0.285 189 I C -2.316 173.815 176.117 0.023 0.000 1.041 189 I CA -1.726 59.570 61.300 -0.007 0.000 1.199 189 I CB 0.962 38.986 38.000 0.039 0.000 1.370 189 I HN 0.247 nan 8.210 nan 0.000 0.470 190 P HA 0.297 nan 4.420 nan 0.000 0.281 190 P C 0.014 177.253 177.300 -0.101 0.000 1.249 190 P CA -0.366 62.724 63.100 -0.016 0.000 0.810 190 P CB 1.029 32.724 31.700 -0.009 0.000 1.008 191 T N -0.298 114.157 114.554 -0.166 0.000 3.204 191 T HA 0.316 4.666 4.350 -0.001 0.000 0.312 191 T C 0.337 174.899 174.700 -0.230 0.000 1.254 191 T CA -0.615 61.274 62.100 -0.352 0.000 0.913 191 T CB -0.358 68.198 68.868 -0.520 0.000 2.143 191 T HN 0.175 nan 8.240 nan 0.000 0.569 192 L N 1.972 123.019 121.223 -0.293 0.000 2.477 192 L HA 0.358 4.698 4.340 -0.001 0.000 0.272 192 L C -0.601 176.248 176.870 -0.035 0.000 1.157 192 L CA 0.011 54.749 54.840 -0.170 0.000 0.889 192 L CB -0.093 41.837 42.059 -0.215 0.000 1.158 192 L HN 0.472 nan 8.230 nan 0.000 0.473 193 V N 6.308 126.220 119.914 -0.003 0.000 2.432 193 V HA 0.506 4.625 4.120 -0.001 0.000 0.275 193 V C -0.096 176.035 176.094 0.061 0.000 1.043 193 V CA -0.499 61.834 62.300 0.056 0.000 0.925 193 V CB 1.346 33.236 31.823 0.112 0.000 0.985 193 V HN 0.520 nan 8.190 nan 0.000 0.466 194 V N 3.507 123.396 119.914 -0.040 0.000 2.808 194 V HA 1.029 5.149 4.120 -0.001 0.000 0.308 194 V C 0.299 176.209 176.094 -0.305 0.000 1.099 194 V CA 0.160 62.335 62.300 -0.209 0.000 0.920 194 V CB 1.546 33.108 31.823 -0.434 0.000 1.014 194 V HN 1.185 nan 8.190 nan 0.000 0.425 195 G N 4.269 112.912 108.800 -0.262 0.000 2.317 195 G HA2 0.525 4.485 3.960 -0.001 0.000 0.293 195 G HA3 0.525 4.485 3.960 -0.001 0.000 0.293 195 G C -3.519 171.301 174.900 -0.133 0.000 1.287 195 G CA -0.547 44.290 45.100 -0.439 0.000 0.850 195 G HN 0.548 nan 8.290 nan 0.000 0.515 196 P HA 0.632 nan 4.420 nan 0.000 0.275 196 P C -1.051 176.256 177.300 0.011 0.000 1.266 196 P CA -0.142 62.923 63.100 -0.059 0.000 0.793 196 P CB 0.642 32.314 31.700 -0.046 0.000 1.074 197 F N -2.405 117.584 119.950 0.064 0.000 2.686 197 F HA 0.506 5.032 4.527 -0.001 0.000 0.311 197 F C 0.677 176.629 175.800 0.254 0.000 1.128 197 F CA -1.043 57.081 58.000 0.206 0.000 0.946 197 F CB 0.142 39.322 39.000 0.300 0.000 1.336 197 F HN 0.168 nan 8.300 nan 0.000 0.457 198 I N -0.529 120.288 120.570 0.413 0.000 4.070 198 I HA 0.237 4.406 4.170 -0.001 0.000 0.328 198 I C 0.304 176.435 176.117 0.024 0.000 1.298 198 I CA -0.162 61.230 61.300 0.153 0.000 1.173 198 I CB -0.087 37.986 38.000 0.122 0.000 1.051 198 I HN 0.545 nan 8.210 nan 0.000 0.409 199 M N 1.143 120.872 119.600 0.215 0.000 2.227 199 M HA 0.359 4.839 4.480 -0.001 0.000 0.316 199 M C 1.060 177.402 176.300 0.070 0.000 1.144 199 M CA -0.069 55.285 55.300 0.090 0.000 1.121 199 M CB 0.589 33.311 32.600 0.204 0.000 1.440 199 M HN 0.074 nan 8.290 nan 0.000 0.473 200 S N -1.609 114.066 115.700 -0.042 0.000 2.523 200 S HA 0.168 4.638 4.470 -0.001 0.000 0.217 200 S C 0.453 175.111 174.600 0.096 0.000 0.996 200 S CA -0.186 58.031 58.200 0.027 0.000 0.921 200 S CB -0.458 62.740 63.200 -0.003 0.000 0.829 200 S HN 0.800 nan 8.310 nan 0.000 0.495 201 S N 1.712 117.457 115.700 0.074 0.000 2.652 201 S HA 0.638 5.108 4.470 -0.001 0.000 0.270 201 S C -0.260 174.292 174.600 -0.080 0.000 1.243 201 S CA -0.800 57.406 58.200 0.009 0.000 0.999 201 S CB 0.475 63.669 63.200 -0.008 0.000 0.973 201 S HN 0.292 nan 8.310 nan 0.000 0.544 202 M N 2.102 121.608 119.600 -0.157 0.000 2.194 202 M HA 0.378 4.858 4.480 -0.001 0.000 0.347 202 M C -2.727 173.286 176.300 -0.478 0.000 1.439 202 M CA -2.135 52.974 55.300 -0.317 0.000 1.131 202 M CB -0.112 32.355 32.600 -0.221 0.000 1.733 202 M HN 0.316 nan 8.290 nan 0.000 0.467 203 P HA 0.119 nan 4.420 nan 0.000 0.264 203 P C -2.307 174.621 177.300 -0.620 0.000 1.193 203 P CA -0.834 61.758 63.100 -0.847 0.000 0.763 203 P CB 0.082 30.806 31.700 -1.626 0.000 0.810 204 P HA -0.232 nan 4.420 nan 0.000 0.216 204 P C 1.373 178.494 177.300 -0.298 0.000 1.150 204 P CA 1.834 64.756 63.100 -0.297 0.000 0.843 204 P CB -0.220 31.345 31.700 -0.225 0.000 0.787 205 S N -1.610 113.849 115.700 -0.401 0.000 2.489 205 S HA 0.002 4.471 4.470 -0.001 0.000 0.228 205 S C 1.845 176.247 174.600 -0.329 0.000 0.995 205 S CA 0.553 58.574 58.200 -0.298 0.000 0.934 205 S CB -1.325 61.720 63.200 -0.258 0.000 0.771 205 S HN 0.075 nan 8.310 nan 0.000 0.522 206 L N 0.642 121.560 121.223 -0.507 0.000 2.240 206 L HA 0.127 4.467 4.340 -0.001 0.000 0.211 206 L C 2.344 179.027 176.870 -0.312 0.000 1.106 206 L CA 0.736 55.320 54.840 -0.426 0.000 0.793 206 L CB -0.545 41.187 42.059 -0.546 0.000 0.927 206 L HN 0.323 nan 8.230 nan 0.000 0.446 207 I N -0.263 120.110 120.570 -0.328 0.000 2.208 207 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 207 I C 2.434 178.312 176.117 -0.397 0.000 1.097 207 I CA 1.578 62.658 61.300 -0.367 0.000 1.363 207 I CB -0.473 37.298 38.000 -0.382 0.000 1.051 207 I HN 0.245 nan 8.210 nan 0.000 0.413 208 T N 0.545 115.003 114.554 -0.160 0.000 2.770 208 T HA -0.034 4.316 4.350 -0.001 0.000 0.263 208 T C 2.060 176.809 174.700 0.081 0.000 1.039 208 T CA 1.285 63.443 62.100 0.098 0.000 1.142 208 T CB -0.237 68.766 68.868 0.226 0.000 0.868 208 T HN 0.449 nan 8.240 nan 0.000 0.435 209 A N 1.205 124.045 122.820 0.034 0.000 1.969 209 A HA 0.116 4.436 4.320 -0.001 0.000 0.218 209 A C 1.911 179.638 177.584 0.238 0.000 1.169 209 A CA 1.027 53.160 52.037 0.161 0.000 0.635 209 A CB -0.588 18.370 19.000 -0.070 0.000 0.810 209 A HN 0.508 nan 8.150 nan 0.000 0.445 210 L N 0.604 121.869 121.223 0.069 0.000 2.700 210 L HA 0.048 4.388 4.340 -0.001 0.000 0.234 210 L C 2.210 179.113 176.870 0.055 0.000 1.156 210 L CA 0.563 55.449 54.840 0.076 0.000 0.946 210 L CB -0.131 41.904 42.059 -0.040 0.000 1.216 210 L HN 0.494 nan 8.230 nan 0.000 0.493 211 S N 0.070 115.821 115.700 0.086 0.000 2.383 211 S HA -0.076 4.393 4.470 -0.001 0.000 0.229 211 S C -0.519 174.292 174.600 0.351 0.000 1.030 211 S CA 0.746 59.023 58.200 0.128 0.000 1.002 211 S CB -1.397 61.873 63.200 0.116 0.000 0.829 211 S HN 0.226 nan 8.310 nan 0.000 0.467 212 P HA -0.081 nan 4.420 nan 0.000 0.216 212 P C 1.410 178.879 177.300 0.282 0.000 1.154 212 P CA 1.172 64.494 63.100 0.369 0.000 0.865 212 P CB -0.140 31.694 31.700 0.222 0.000 0.789 213 I N -0.994 119.680 120.570 0.173 0.000 2.141 213 I HA -0.176 3.994 4.170 -0.001 0.000 0.236 213 I C 2.273 178.466 176.117 0.126 0.000 1.071 213 I CA 2.127 63.495 61.300 0.114 0.000 1.345 213 I CB -1.407 36.507 38.000 -0.144 0.000 1.066 213 I HN 0.028 nan 8.210 nan 0.000 0.406 214 T N -1.048 113.519 114.554 0.022 0.000 3.098 214 T HA 0.069 4.418 4.350 -0.001 0.000 0.266 214 T C 1.564 176.244 174.700 -0.032 0.000 1.145 214 T CA 0.584 62.652 62.100 -0.055 0.000 1.092 214 T CB -0.348 68.458 68.868 -0.104 0.000 0.908 214 T HN 0.662 nan 8.240 nan 0.000 0.526 215 G N 1.640 110.484 108.800 0.074 0.000 2.168 215 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.257 215 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.257 215 G C 0.133 174.997 174.900 -0.060 0.000 0.997 215 G CA 0.087 45.243 45.100 0.093 0.000 0.708 215 G HN 0.666 nan 8.290 nan 0.000 0.520 216 N N 1.139 119.753 118.700 -0.143 0.000 2.819 216 N HA 0.213 4.952 4.740 -0.001 0.000 0.284 216 N C 1.584 176.810 175.510 -0.473 0.000 1.196 216 N CA 0.407 53.324 53.050 -0.221 0.000 1.114 216 N CB -0.149 38.208 38.487 -0.217 0.000 1.437 216 N HN 0.635 nan 8.380 nan 0.000 0.518 217 E N 1.389 121.239 120.200 -0.584 0.000 2.136 217 E HA -0.287 4.063 4.350 -0.001 0.000 0.208 217 E C 1.221 177.555 176.600 -0.444 0.000 1.035 217 E CA 1.870 57.801 56.400 -0.781 0.000 0.838 217 E CB -0.055 29.514 29.700 -0.217 0.000 0.748 217 E HN 0.653 nan 8.360 nan 0.000 0.459 218 A N 0.433 123.152 122.820 -0.168 0.000 2.259 218 A HA -0.161 4.158 4.320 -0.001 0.000 0.212 218 A C 1.211 178.730 177.584 -0.108 0.000 1.178 218 A CA 0.999 52.993 52.037 -0.072 0.000 0.734 218 A CB -0.455 18.527 19.000 -0.030 0.000 0.774 218 A HN 0.345 nan 8.150 nan 0.000 0.481 219 H N -3.090 115.879 119.070 -0.169 0.000 2.755 219 H HA 0.097 4.652 4.556 -0.001 0.000 0.273 219 H C 0.696 176.065 175.328 0.068 0.000 1.055 219 H CA 0.000 56.015 56.048 -0.056 0.000 1.191 219 H CB 0.361 30.087 29.762 -0.061 0.000 1.536 219 H HN 0.556 nan 8.280 nan 0.000 0.529 220 Y N 1.652 122.013 120.300 0.103 0.000 2.263 220 Y HA -0.187 4.362 4.550 -0.001 0.000 0.292 220 Y C 2.884 178.788 175.900 0.008 0.000 1.130 220 Y CA 0.968 59.090 58.100 0.036 0.000 1.179 220 Y CB -0.541 37.945 38.460 0.043 0.000 0.998 220 Y HN 0.210 nan 8.280 nan 0.000 0.532 221 S N -0.064 115.745 115.700 0.182 0.000 2.402 221 S HA -0.189 4.281 4.470 -0.001 0.000 0.233 221 S C 1.946 176.591 174.600 0.076 0.000 1.030 221 S CA 1.378 59.645 58.200 0.113 0.000 1.003 221 S CB -0.794 62.464 63.200 0.096 0.000 0.813 221 S HN 0.450 nan 8.310 nan 0.000 0.477 222 I N 1.478 122.090 120.570 0.070 0.000 2.761 222 I HA 0.071 4.241 4.170 -0.001 0.000 0.261 222 I C 1.895 178.004 176.117 -0.013 0.000 1.198 222 I CA 1.049 62.366 61.300 0.028 0.000 1.482 222 I CB -0.154 37.864 38.000 0.030 0.000 1.100 222 I HN 0.523 nan 8.210 nan 0.000 0.445 223 I N -3.081 117.511 120.570 0.037 0.000 4.018 223 I HA 0.128 4.298 4.170 -0.001 0.000 0.337 223 I C 2.259 178.367 176.117 -0.014 0.000 1.327 223 I CA -0.042 61.278 61.300 0.033 0.000 1.100 223 I CB -0.265 37.824 38.000 0.148 0.000 1.025 223 I HN -0.063 nan 8.210 nan 0.000 0.396 224 R N 2.096 122.581 120.500 -0.025 0.000 2.112 224 R HA -0.121 4.219 4.340 -0.001 0.000 0.242 224 R C 0.425 176.706 176.300 -0.032 0.000 1.137 224 R CA 1.873 57.943 56.100 -0.049 0.000 0.944 224 R CB 0.004 30.305 30.300 0.002 0.000 0.857 224 R HN 0.540 nan 8.270 nan 0.000 0.435 225 Q N -0.322 119.468 119.800 -0.017 0.000 2.454 225 Q HA 0.354 4.693 4.340 -0.001 0.000 0.255 225 Q C -1.018 174.954 176.000 -0.048 0.000 1.034 225 Q CA -0.552 55.247 55.803 -0.007 0.000 0.736 225 Q CB 2.165 30.908 28.738 0.007 0.000 1.210 225 Q HN 0.384 nan 8.270 nan 0.000 0.500 226 G N 1.646 110.422 108.800 -0.040 0.000 2.461 226 G HA2 0.610 4.570 3.960 -0.001 0.000 0.329 226 G HA3 0.610 4.570 3.960 -0.001 0.000 0.329 226 G C -0.831 173.851 174.900 -0.364 0.000 1.170 226 G CA -0.269 44.683 45.100 -0.246 0.000 0.935 226 G HN 0.361 nan 8.290 nan 0.000 0.492 227 Q N -0.848 118.459 119.800 -0.822 0.000 2.389 227 Q HA 0.694 5.033 4.340 -0.001 0.000 0.277 227 Q C -1.550 173.854 176.000 -0.994 0.000 1.082 227 Q CA -0.359 55.067 55.803 -0.628 0.000 0.810 227 Q CB 2.843 31.244 28.738 -0.560 0.000 1.374 227 Q HN 0.477 nan 8.270 nan 0.000 0.422 228 F N -0.113 119.831 119.950 -0.011 0.000 2.591 228 F HA 0.781 5.308 4.527 -0.001 0.000 0.309 228 F C -0.917 174.923 175.800 0.066 0.000 1.098 228 F CA -1.035 56.989 58.000 0.039 0.000 0.937 228 F CB 1.899 40.973 39.000 0.123 0.000 1.250 228 F HN 0.339 nan 8.300 nan 0.000 0.447 229 V N 1.948 121.998 119.914 0.228 0.000 2.971 229 V HA 0.410 4.530 4.120 -0.001 0.000 0.309 229 V C -1.285 174.909 176.094 0.167 0.000 1.130 229 V CA -0.455 61.977 62.300 0.221 0.000 0.964 229 V CB 2.148 34.090 31.823 0.199 0.000 1.029 229 V HN 0.861 nan 8.190 nan 0.000 0.427 230 H N 4.842 123.972 119.070 0.099 0.000 2.646 230 H HA 0.193 4.749 4.556 -0.001 0.000 0.325 230 H C 0.799 176.012 175.328 -0.191 0.000 1.075 230 H CA 0.060 56.052 56.048 -0.093 0.000 1.421 230 H CB 1.954 31.604 29.762 -0.187 0.000 1.461 230 H HN 0.755 nan 8.280 nan 0.000 0.525 231 L N 4.647 125.444 121.223 -0.711 0.000 2.089 231 L HA -0.224 4.115 4.340 -0.001 0.000 0.213 231 L C 1.720 178.237 176.870 -0.588 0.000 1.079 231 L CA 2.270 56.660 54.840 -0.751 0.000 0.758 231 L CB -0.526 40.803 42.059 -1.217 0.000 0.891 231 L HN 0.701 nan 8.230 nan 0.000 0.433 232 D N -1.299 118.817 120.400 -0.473 0.000 2.162 232 D HA -0.160 4.480 4.640 -0.001 0.000 0.203 232 D C 1.752 178.180 176.300 0.213 0.000 0.967 232 D CA 0.935 54.948 54.000 0.022 0.000 0.840 232 D CB -0.017 40.889 40.800 0.177 0.000 0.972 232 D HN 0.387 nan 8.370 nan 0.000 0.482 233 D N -0.236 120.319 120.400 0.258 0.000 2.117 233 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 233 D C 2.075 178.548 176.300 0.289 0.000 0.987 233 D CA 0.450 54.704 54.000 0.423 0.000 0.829 233 D CB -0.241 40.936 40.800 0.628 0.000 0.961 233 D HN 0.226 nan 8.370 nan 0.000 0.460 234 L N 0.575 121.897 121.223 0.165 0.000 2.017 234 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 234 L C 2.348 179.303 176.870 0.142 0.000 1.073 234 L CA 1.605 56.511 54.840 0.110 0.000 0.745 234 L CB -0.612 41.468 42.059 0.035 0.000 0.894 234 L HN 0.059 nan 8.230 nan 0.000 0.432 235 C N -0.083 119.238 119.300 0.035 0.000 2.413 235 C HA -0.159 4.300 4.460 -0.001 0.000 0.276 235 C C 2.486 177.539 174.990 0.106 0.000 1.248 235 C CA 1.273 60.286 59.018 -0.008 0.000 1.742 235 C CB -1.710 26.065 27.740 0.058 0.000 2.017 235 C HN 0.663 nan 8.230 nan 0.000 0.481 236 N N 1.244 120.058 118.700 0.190 0.000 2.043 236 N HA -0.152 4.587 4.740 -0.001 0.000 0.193 236 N C 1.942 177.602 175.510 0.250 0.000 1.037 236 N CA 1.457 54.666 53.050 0.266 0.000 0.851 236 N CB -0.289 38.417 38.487 0.365 0.000 1.027 236 N HN 0.524 nan 8.380 nan 0.000 0.422 237 A N 1.034 123.877 122.820 0.039 0.000 1.917 237 A HA -0.257 4.063 4.320 -0.001 0.000 0.219 237 A C 1.755 179.283 177.584 -0.093 0.000 1.182 237 A CA 1.750 53.520 52.037 -0.445 0.000 0.633 237 A CB -1.028 17.499 19.000 -0.788 0.000 0.819 237 A HN 0.360 nan 8.150 nan 0.000 0.448 238 H N -0.362 118.678 119.070 -0.051 0.000 2.319 238 H HA -0.102 4.454 4.556 -0.001 0.000 0.297 238 H C 1.930 177.409 175.328 0.252 0.000 1.097 238 H CA 2.202 58.299 56.048 0.081 0.000 1.285 238 H CB -0.271 29.492 29.762 0.002 0.000 1.368 238 H HN 0.513 nan 8.280 nan 0.000 0.495 239 I N -0.884 119.864 120.570 0.297 0.000 2.252 239 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 239 I C 2.041 178.375 176.117 0.362 0.000 1.102 239 I CA 1.119 62.607 61.300 0.314 0.000 1.385 239 I CB -0.341 37.761 38.000 0.169 0.000 1.064 239 I HN 0.228 nan 8.210 nan 0.000 0.414 240 Y N 1.780 122.182 120.300 0.169 0.000 2.114 240 Y HA -0.273 4.277 4.550 -0.001 0.000 0.282 240 Y C 2.268 178.192 175.900 0.040 0.000 1.165 240 Y CA 1.792 59.965 58.100 0.121 0.000 1.148 240 Y CB -0.281 38.263 38.460 0.140 0.000 0.972 240 Y HN 0.025 nan 8.280 nan 0.000 0.504 241 L N -1.314 120.052 121.223 0.239 0.000 2.291 241 L HA -0.146 4.193 4.340 -0.001 0.000 0.214 241 L C 2.171 179.073 176.870 0.054 0.000 1.120 241 L CA 0.771 55.630 54.840 0.032 0.000 0.799 241 L CB -0.589 41.368 42.059 -0.171 0.000 0.925 241 L HN 0.282 nan 8.230 nan 0.000 0.446 242 F N 0.964 120.940 119.950 0.043 0.000 2.206 242 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 242 F C 2.236 178.045 175.800 0.015 0.000 1.090 242 F CA 1.495 59.508 58.000 0.021 0.000 1.323 242 F CB 0.006 39.083 39.000 0.128 0.000 1.028 242 F HN 0.046 nan 8.300 nan 0.000 0.492 243 E N -0.304 119.818 120.200 -0.130 0.000 2.038 243 E HA -0.120 4.230 4.350 -0.001 0.000 0.190 243 E C 0.523 176.957 176.600 -0.276 0.000 0.967 243 E CA 0.121 56.379 56.400 -0.237 0.000 0.816 243 E CB -0.486 29.199 29.700 -0.026 0.000 0.784 243 E HN 0.077 nan 8.360 nan 0.000 0.456 244 N N 2.616 121.121 118.700 -0.324 0.000 2.291 244 N HA -0.080 4.659 4.740 -0.001 0.000 0.281 244 N C -1.884 173.515 175.510 -0.185 0.000 1.388 244 N CA -0.329 52.529 53.050 -0.320 0.000 0.920 244 N CB 0.773 38.960 38.487 -0.500 0.000 1.276 244 N HN 0.026 nan 8.380 nan 0.000 0.493 245 P HA -0.010 nan 4.420 nan 0.000 0.236 245 P C 0.849 178.129 177.300 -0.034 0.000 1.177 245 P CA 0.453 63.494 63.100 -0.098 0.000 0.773 245 P CB 0.327 31.972 31.700 -0.093 0.000 0.878 246 K N -0.143 120.247 120.400 -0.018 0.000 2.283 246 K HA 0.168 4.488 4.320 -0.001 0.000 0.202 246 K C 1.433 178.084 176.600 0.086 0.000 1.048 246 K CA 0.646 56.954 56.287 0.035 0.000 0.948 246 K CB -1.340 31.187 32.500 0.046 0.000 0.742 246 K HN 0.331 nan 8.250 nan 0.000 0.458 247 A N 2.632 125.494 122.820 0.069 0.000 2.567 247 A HA 0.254 4.574 4.320 -0.001 0.000 0.240 247 A C 0.317 178.039 177.584 0.231 0.000 1.053 247 A CA 0.256 52.379 52.037 0.143 0.000 0.755 247 A CB -0.278 18.708 19.000 -0.024 0.000 0.978 247 A HN 0.570 nan 8.150 nan 0.000 0.507 248 E N 1.747 122.182 120.200 0.391 0.000 2.372 248 E HA 0.670 5.019 4.350 -0.001 0.000 0.279 248 E C 0.078 176.826 176.600 0.247 0.000 0.946 248 E CA -0.143 56.428 56.400 0.286 0.000 0.769 248 E CB 0.716 30.507 29.700 0.151 0.000 1.230 248 E HN 2.157 nan 8.360 nan 0.000 0.442 249 G N 1.581 110.509 108.800 0.215 0.000 2.584 249 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.229 249 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.229 249 G C -0.831 174.201 174.900 0.220 0.000 1.320 249 G CA -0.303 44.816 45.100 0.032 0.000 0.891 249 G HN 0.678 nan 8.290 nan 0.000 0.573 250 R N -0.780 119.725 120.500 0.008 0.000 2.457 250 R HA 0.600 4.940 4.340 -0.001 0.000 0.284 250 R C -1.215 174.974 176.300 -0.186 0.000 1.024 250 R CA -0.295 55.865 56.100 0.101 0.000 1.025 250 R CB 0.920 31.231 30.300 0.020 0.000 1.063 250 R HN 0.448 nan 8.270 nan 0.000 0.493 251 Y N 1.405 121.704 120.300 -0.001 0.000 2.329 251 Y HA 0.334 4.883 4.550 -0.001 0.000 0.328 251 Y C 0.130 176.010 175.900 -0.033 0.000 0.992 251 Y CA -0.723 57.360 58.100 -0.029 0.000 1.151 251 Y CB 1.293 39.720 38.460 -0.055 0.000 1.150 251 Y HN 0.393 nan 8.280 nan 0.000 0.450 252 I N 3.084 123.712 120.570 0.096 0.000 2.648 252 I HA 0.012 4.181 4.170 -0.001 0.000 0.284 252 I C -0.089 176.134 176.117 0.177 0.000 1.153 252 I CA 0.253 61.634 61.300 0.135 0.000 1.426 252 I CB 0.416 38.506 38.000 0.150 0.000 1.381 252 I HN 0.606 nan 8.210 nan 0.000 0.571 253 C N 6.293 125.694 119.300 0.167 0.000 2.386 253 C HA 0.659 5.119 4.460 -0.001 0.000 0.318 253 C C -0.196 174.951 174.990 0.262 0.000 1.128 253 C CA -0.064 59.091 59.018 0.230 0.000 1.438 253 C CB -0.387 27.398 27.740 0.075 0.000 1.987 253 C HN 0.787 nan 8.230 nan 0.000 0.426 254 S N 2.662 118.533 115.700 0.285 0.000 2.562 254 S HA 0.528 4.997 4.470 -0.001 0.000 0.274 254 S C 0.396 174.859 174.600 -0.229 0.000 1.160 254 S CA 0.197 58.435 58.200 0.063 0.000 0.933 254 S CB 1.514 64.749 63.200 0.058 0.000 1.100 254 S HN 1.067 nan 8.310 nan 0.000 0.468 255 S N 2.636 118.170 115.700 -0.276 0.000 2.520 255 S HA 0.411 4.880 4.470 -0.001 0.000 0.219 255 S C 0.069 174.391 174.600 -0.463 0.000 1.028 255 S CA 0.029 57.866 58.200 -0.606 0.000 0.921 255 S CB -0.074 62.813 63.200 -0.522 0.000 0.844 255 S HN 0.777 nan 8.310 nan 0.000 0.495 256 H N 1.349 120.407 119.070 -0.019 0.000 3.012 256 H HA 0.657 5.212 4.556 -0.001 0.000 0.367 256 H C -1.676 173.754 175.328 0.171 0.000 1.211 256 H CA -0.698 55.406 56.048 0.093 0.000 1.139 256 H CB 1.699 31.555 29.762 0.156 0.000 1.838 256 H HN 0.337 nan 8.280 nan 0.000 0.550 257 D N 0.956 121.517 120.400 0.269 0.000 2.859 257 D HA 0.525 5.165 4.640 -0.001 0.000 0.223 257 D C -0.757 175.667 176.300 0.208 0.000 1.218 257 D CA -0.636 53.495 54.000 0.218 0.000 0.850 257 D CB 1.784 42.652 40.800 0.113 0.000 1.656 257 D HN 0.751 nan 8.370 nan 0.000 0.484 258 C N -0.355 119.077 119.300 0.221 0.000 3.303 258 C HA 0.694 5.154 4.460 -0.001 0.000 0.340 258 C C -0.023 175.039 174.990 0.119 0.000 1.274 258 C CA -1.111 57.988 59.018 0.135 0.000 1.234 258 C CB -0.219 27.576 27.740 0.092 0.000 1.532 258 C HN 0.827 nan 8.230 nan 0.000 0.483 259 I N 0.259 120.860 120.570 0.052 0.000 3.211 259 I HA 0.400 4.570 4.170 -0.001 0.000 0.297 259 I C 1.431 177.526 176.117 -0.037 0.000 1.095 259 I CA -0.509 60.799 61.300 0.012 0.000 1.239 259 I CB 0.408 38.410 38.000 0.003 0.000 1.455 259 I HN 0.886 nan 8.210 nan 0.000 0.630 260 I N 0.409 120.901 120.570 -0.128 0.000 2.315 260 I HA -0.184 3.986 4.170 -0.001 0.000 0.248 260 I C 1.995 177.947 176.117 -0.276 0.000 1.117 260 I CA 1.396 62.509 61.300 -0.313 0.000 1.404 260 I CB 0.080 37.691 38.000 -0.649 0.000 1.071 260 I HN 0.629 nan 8.210 nan 0.000 0.419 261 L N 0.863 122.025 121.223 -0.101 0.000 1.990 261 L HA -0.304 4.036 4.340 -0.001 0.000 0.213 261 L C 2.101 178.980 176.870 0.016 0.000 1.072 261 L CA 1.899 56.780 54.840 0.068 0.000 0.755 261 L CB -1.427 40.680 42.059 0.080 0.000 0.889 261 L HN 0.253 nan 8.230 nan 0.000 0.432 262 D N -1.089 119.299 120.400 -0.021 0.000 2.178 262 D HA -0.160 4.480 4.640 -0.001 0.000 0.201 262 D C 2.162 178.400 176.300 -0.102 0.000 0.980 262 D CA 0.795 54.770 54.000 -0.043 0.000 0.842 262 D CB -0.119 40.665 40.800 -0.028 0.000 0.948 262 D HN 0.178 nan 8.370 nan 0.000 0.472 263 L N 0.850 121.989 121.223 -0.140 0.000 2.007 263 L HA 0.039 4.379 4.340 -0.001 0.000 0.205 263 L C 2.118 178.855 176.870 -0.221 0.000 1.073 263 L CA 1.879 56.559 54.840 -0.267 0.000 0.744 263 L CB -1.059 40.837 42.059 -0.271 0.000 0.898 263 L HN -0.016 nan 8.230 nan 0.000 0.435 264 A N -0.389 122.371 122.820 -0.100 0.000 1.958 264 A HA -0.332 3.988 4.320 -0.001 0.000 0.221 264 A C 2.482 180.078 177.584 0.020 0.000 1.178 264 A CA 2.367 54.430 52.037 0.044 0.000 0.642 264 A CB -0.780 18.412 19.000 0.321 0.000 0.816 264 A HN 0.576 nan 8.150 nan 0.000 0.453 265 K N -1.046 119.350 120.400 -0.006 0.000 2.103 265 K HA -0.036 4.284 4.320 -0.001 0.000 0.204 265 K C 2.089 178.645 176.600 -0.074 0.000 1.052 265 K CA 1.231 57.504 56.287 -0.024 0.000 0.945 265 K CB -0.219 32.271 32.500 -0.017 0.000 0.722 265 K HN 0.518 nan 8.250 nan 0.000 0.443 266 M N 0.921 120.443 119.600 -0.130 0.000 2.213 266 M HA -0.158 4.321 4.480 -0.001 0.000 0.263 266 M C 1.549 177.736 176.300 -0.188 0.000 1.062 266 M CA 1.444 56.636 55.300 -0.179 0.000 1.105 266 M CB -0.025 32.415 32.600 -0.267 0.000 1.385 266 M HN 0.228 nan 8.290 nan 0.000 0.417 267 L N -0.712 120.419 121.223 -0.153 0.000 2.068 267 L HA -0.131 4.209 4.340 -0.001 0.000 0.204 267 L C 2.627 179.493 176.870 -0.007 0.000 1.076 267 L CA 0.770 55.565 54.840 -0.075 0.000 0.753 267 L CB -0.651 41.416 42.059 0.014 0.000 0.910 267 L HN 0.254 nan 8.230 nan 0.000 0.439 268 R N 0.317 120.828 120.500 0.018 0.000 2.113 268 R HA -0.240 4.099 4.340 -0.001 0.000 0.244 268 R C 2.190 178.482 176.300 -0.013 0.000 1.142 268 R CA 1.901 58.023 56.100 0.035 0.000 0.953 268 R CB -0.283 30.030 30.300 0.023 0.000 0.860 268 R HN 0.303 nan 8.270 nan 0.000 0.438 269 E N 0.015 120.178 120.200 -0.062 0.000 2.106 269 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 269 E C 2.302 178.817 176.600 -0.142 0.000 0.984 269 E CA 1.999 58.347 56.400 -0.085 0.000 0.806 269 E CB -0.070 29.578 29.700 -0.088 0.000 0.750 269 E HN 0.400 nan 8.360 nan 0.000 0.458 270 K N -0.020 120.226 120.400 -0.257 0.000 2.167 270 K HA 0.003 4.322 4.320 -0.001 0.000 0.203 270 K C 0.324 176.605 176.600 -0.531 0.000 1.052 270 K CA 1.106 57.093 56.287 -0.500 0.000 0.956 270 K CB -0.268 31.747 32.500 -0.809 0.000 0.735 270 K HN 0.185 nan 8.250 nan 0.000 0.451 271 Y N -0.311 120.004 120.300 0.025 0.000 2.511 271 Y HA 0.289 4.839 4.550 -0.001 0.000 0.356 271 Y C -2.184 173.703 175.900 -0.022 0.000 1.002 271 Y CA -3.201 54.914 58.100 0.024 0.000 1.127 271 Y CB 1.243 39.829 38.460 0.210 0.000 1.137 271 Y HN 0.049 nan 8.280 nan 0.000 0.652 272 P HA -0.244 nan 4.420 nan 0.000 0.217 272 P C 1.467 178.740 177.300 -0.046 0.000 1.148 272 P CA 1.918 65.023 63.100 0.008 0.000 0.834 272 P CB 0.381 32.071 31.700 -0.017 0.000 0.783 273 E N -1.306 118.807 120.200 -0.144 0.000 2.219 273 E HA -0.202 4.148 4.350 -0.001 0.000 0.198 273 E C 0.104 176.400 176.600 -0.506 0.000 0.998 273 E CA 1.268 57.450 56.400 -0.363 0.000 0.818 273 E CB -0.930 28.444 29.700 -0.543 0.000 0.741 273 E HN 0.321 nan 8.360 nan 0.000 0.477 274 Y N 0.873 121.088 120.300 -0.142 0.000 2.457 274 Y HA 0.305 4.855 4.550 -0.001 0.000 0.333 274 Y C 0.635 176.531 175.900 -0.008 0.000 1.119 274 Y CA -1.349 56.576 58.100 -0.291 0.000 1.143 274 Y CB 0.868 39.143 38.460 -0.309 0.000 1.230 274 Y HN -0.154 nan 8.280 nan 0.000 0.469 275 N N 2.526 121.447 118.700 0.367 0.000 3.178 275 N HA 0.207 4.946 4.740 -0.001 0.000 0.300 275 N C -1.038 174.609 175.510 0.230 0.000 1.242 275 N CA -0.005 53.212 53.050 0.278 0.000 1.192 275 N CB -0.109 38.551 38.487 0.289 0.000 1.463 275 N HN 0.372 nan 8.380 nan 0.000 0.539 276 I N 2.854 123.535 120.570 0.185 0.000 2.301 276 I HA 0.196 4.366 4.170 -0.001 0.000 0.292 276 I C -1.697 174.456 176.117 0.061 0.000 1.046 276 I CA -1.927 59.469 61.300 0.159 0.000 1.282 276 I CB 0.561 38.663 38.000 0.170 0.000 1.409 276 I HN 0.106 nan 8.210 nan 0.000 0.484 277 P HA 0.049 nan 4.420 nan 0.000 0.271 277 P C 0.339 177.459 177.300 -0.300 0.000 1.233 277 P CA -0.186 62.783 63.100 -0.218 0.000 0.789 277 P CB 1.076 32.529 31.700 -0.413 0.000 0.951 278 T N -1.891 112.484 114.554 -0.299 0.000 3.034 278 T HA 0.183 4.533 4.350 -0.001 0.000 0.248 278 T C 0.534 175.086 174.700 -0.248 0.000 1.040 278 T CA 1.223 63.210 62.100 -0.189 0.000 1.107 278 T CB -0.109 68.698 68.868 -0.101 0.000 0.932 278 T HN 0.672 nan 8.240 nan 0.000 0.474 279 E N -0.059 119.897 120.200 -0.406 0.000 2.312 279 E HA 0.681 5.031 4.350 -0.001 0.000 0.267 279 E C -1.605 174.641 176.600 -0.590 0.000 0.894 279 E CA -0.819 55.404 56.400 -0.296 0.000 0.773 279 E CB 1.182 30.804 29.700 -0.131 0.000 1.241 279 E HN 0.326 nan 8.360 nan 0.000 0.432 280 F N -0.136 119.780 119.950 -0.056 0.000 2.565 280 F HA 0.639 5.165 4.527 -0.001 0.000 0.313 280 F C 0.948 176.739 175.800 -0.015 0.000 1.091 280 F CA -0.924 57.033 58.000 -0.072 0.000 0.915 280 F CB 2.257 41.157 39.000 -0.167 0.000 1.208 280 F HN 0.646 nan 8.300 nan 0.000 0.453 281 K N 0.893 121.406 120.400 0.188 0.000 2.436 281 K HA 0.458 4.777 4.320 -0.001 0.000 0.282 281 K C 0.846 177.523 176.600 0.129 0.000 1.044 281 K CA 0.198 56.565 56.287 0.133 0.000 1.028 281 K CB -0.640 31.941 32.500 0.134 0.000 0.919 281 K HN 1.660 nan 8.250 nan 0.000 0.474 282 G N -0.016 108.840 108.800 0.095 0.000 2.212 282 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.255 282 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.255 282 G C -0.152 174.794 174.900 0.077 0.000 1.062 282 G CA 0.047 45.195 45.100 0.080 0.000 0.815 282 G HN 1.547 nan 8.290 nan 0.000 0.497 283 V N 0.136 120.098 119.914 0.081 0.000 2.568 283 V HA 0.360 4.480 4.120 -0.001 0.000 0.276 283 V C -0.034 176.100 176.094 0.067 0.000 1.002 283 V CA -0.201 62.143 62.300 0.073 0.000 0.879 283 V CB 1.347 33.223 31.823 0.087 0.000 1.040 283 V HN 0.408 nan 8.190 nan 0.000 0.457 284 D N 2.660 123.090 120.400 0.049 0.000 2.312 284 D HA 0.494 5.133 4.640 -0.001 0.000 0.248 284 D C 1.256 177.578 176.300 0.038 0.000 1.086 284 D CA 0.550 54.575 54.000 0.041 0.000 0.948 284 D CB 2.227 43.047 40.800 0.034 0.000 1.162 284 D HN 0.880 nan 8.370 nan 0.000 0.446 285 E N 0.398 120.617 120.200 0.033 0.000 2.478 285 E HA -0.126 4.224 4.350 -0.001 0.000 0.198 285 E C 1.255 177.868 176.600 0.023 0.000 1.046 285 E CA 0.697 57.114 56.400 0.028 0.000 0.870 285 E CB -0.575 29.139 29.700 0.024 0.000 0.818 285 E HN 0.477 nan 8.360 nan 0.000 0.527 286 N N -0.225 118.489 118.700 0.023 0.000 2.398 286 N HA 0.062 4.802 4.740 -0.001 0.000 0.188 286 N C 0.209 175.733 175.510 0.023 0.000 1.122 286 N CA -0.127 52.936 53.050 0.021 0.000 0.866 286 N CB 0.120 38.620 38.487 0.021 0.000 0.970 286 N HN 0.364 nan 8.380 nan 0.000 0.462 287 L N 2.699 123.936 121.223 0.024 0.000 2.477 287 L HA 0.026 4.366 4.340 -0.001 0.000 0.272 287 L C 0.733 177.615 176.870 0.021 0.000 1.157 287 L CA -0.227 54.626 54.840 0.023 0.000 0.889 287 L CB 0.253 42.326 42.059 0.024 0.000 1.158 287 L HN 0.045 nan 8.230 nan 0.000 0.473 288 K N 3.886 124.297 120.400 0.019 0.000 2.237 288 K HA 0.170 4.489 4.320 -0.001 0.000 0.270 288 K C -0.217 176.397 176.600 0.024 0.000 1.015 288 K CA -0.230 56.068 56.287 0.019 0.000 0.949 288 K CB 1.054 33.563 32.500 0.014 0.000 0.976 288 K HN 0.605 nan 8.250 nan 0.000 0.472 289 S N 1.848 117.567 115.700 0.031 0.000 2.584 289 S HA 0.258 4.728 4.470 -0.001 0.000 0.273 289 S C -0.620 174.016 174.600 0.058 0.000 1.311 289 S CA -0.786 57.441 58.200 0.045 0.000 1.034 289 S CB 0.614 63.844 63.200 0.051 0.000 0.939 289 S HN 0.399 nan 8.310 nan 0.000 0.513 290 V N 4.903 124.868 119.914 0.084 0.000 2.370 290 V HA 0.368 4.487 4.120 -0.001 0.000 0.283 290 V C 0.392 176.600 176.094 0.190 0.000 1.023 290 V CA -0.888 61.501 62.300 0.148 0.000 0.857 290 V CB 0.668 32.614 31.823 0.205 0.000 0.985 290 V HN 1.037 nan 8.190 nan 0.000 0.443 291 C N 6.537 125.947 119.300 0.183 0.000 2.365 291 C HA 0.696 5.155 4.460 -0.001 0.000 0.351 291 C C -0.410 174.768 174.990 0.314 0.000 1.240 291 C CA -0.566 58.566 59.018 0.190 0.000 2.062 291 C CB 0.007 27.802 27.740 0.091 0.000 2.387 291 C HN 0.669 nan 8.230 nan 0.000 0.537 292 F N 3.951 123.919 119.950 0.030 0.000 2.388 292 F HA 0.377 4.904 4.527 -0.000 0.000 0.358 292 F C 0.806 176.616 175.800 0.017 0.000 1.122 292 F CA 0.046 58.067 58.000 0.036 0.000 1.056 292 F CB 1.575 40.571 39.000 -0.007 0.000 1.155 292 F HN 0.660 nan 8.300 nan 0.000 0.461 293 S N 2.027 117.781 115.700 0.089 0.000 2.465 293 S HA 0.217 4.686 4.470 -0.001 0.000 0.279 293 S C 0.609 175.264 174.600 0.092 0.000 1.201 293 S CA -0.446 57.791 58.200 0.061 0.000 1.053 293 S CB 0.360 63.563 63.200 0.005 0.000 0.953 293 S HN 0.575 nan 8.310 nan 0.000 0.488 294 S N 4.585 120.368 115.700 0.139 0.000 2.618 294 S HA 0.115 4.584 4.470 -0.001 0.000 0.242 294 S C 1.423 176.150 174.600 0.211 0.000 0.972 294 S CA -0.410 57.924 58.200 0.223 0.000 1.004 294 S CB 0.092 63.531 63.200 0.398 0.000 0.778 294 S HN 0.820 nan 8.310 nan 0.000 0.459 295 K N 2.798 123.275 120.400 0.127 0.000 2.057 295 K HA -0.073 4.247 4.320 -0.001 0.000 0.207 295 K C 2.047 178.714 176.600 0.111 0.000 1.049 295 K CA 1.336 57.687 56.287 0.106 0.000 0.931 295 K CB -0.075 32.458 32.500 0.054 0.000 0.714 295 K HN 0.201 nan 8.250 nan 0.000 0.440 296 K N 0.219 120.667 120.400 0.080 0.000 2.103 296 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 296 K C 2.047 178.790 176.600 0.238 0.000 1.048 296 K CA 1.446 57.777 56.287 0.073 0.000 0.930 296 K CB -0.131 32.315 32.500 -0.091 0.000 0.716 296 K HN 0.180 nan 8.250 nan 0.000 0.444 297 L N 0.859 122.255 121.223 0.289 0.000 2.044 297 L HA -0.105 4.234 4.340 -0.001 0.000 0.205 297 L C 2.312 179.283 176.870 0.169 0.000 1.075 297 L CA 2.379 57.384 54.840 0.275 0.000 0.747 297 L CB -0.881 41.256 42.059 0.131 0.000 0.903 297 L HN 0.380 nan 8.230 nan 0.000 0.435 298 T N -4.227 110.447 114.554 0.201 0.000 2.867 298 T HA -0.131 4.218 4.350 -0.001 0.000 0.268 298 T C 1.610 176.388 174.700 0.130 0.000 1.057 298 T CA 1.164 63.366 62.100 0.171 0.000 1.136 298 T CB -0.615 68.377 68.868 0.207 0.000 0.874 298 T HN 0.276 nan 8.240 nan 0.000 0.466 299 D N 1.352 121.834 120.400 0.136 0.000 2.178 299 D HA 0.042 4.681 4.640 -0.001 0.000 0.201 299 D C 2.056 178.441 176.300 0.140 0.000 0.980 299 D CA 0.499 54.569 54.000 0.118 0.000 0.842 299 D CB -0.417 40.444 40.800 0.101 0.000 0.948 299 D HN 0.350 nan 8.370 nan 0.000 0.472 300 L N -0.634 120.703 121.223 0.190 0.000 2.187 300 L HA -0.108 4.231 4.340 -0.001 0.000 0.213 300 L C 1.787 178.813 176.870 0.260 0.000 1.100 300 L CA 1.496 56.479 54.840 0.239 0.000 0.765 300 L CB -0.107 42.149 42.059 0.330 0.000 0.904 300 L HN 0.302 nan 8.230 nan 0.000 0.437 301 G N -1.692 107.227 108.800 0.198 0.000 2.485 301 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.181 301 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.181 301 G C 0.087 175.009 174.900 0.037 0.000 0.999 301 G CA -0.251 44.953 45.100 0.173 0.000 0.721 301 G HN 0.115 nan 8.290 nan 0.000 0.486 302 F N 2.946 122.682 119.950 -0.358 0.000 2.471 302 F HA 0.621 5.147 4.527 -0.001 0.000 0.353 302 F C 0.276 175.858 175.800 -0.363 0.000 1.113 302 F CA -0.108 57.462 58.000 -0.717 0.000 1.262 302 F CB 0.672 38.931 39.000 -1.235 0.000 1.146 302 F HN 0.206 nan 8.300 nan 0.000 0.578 303 E N 4.930 124.326 120.200 -1.340 0.000 2.266 303 E HA 0.296 4.645 4.350 -0.001 0.000 0.268 303 E C -1.588 174.331 176.600 -1.134 0.000 0.879 303 E CA -0.842 55.051 56.400 -0.844 0.000 0.762 303 E CB 1.857 31.314 29.700 -0.404 0.000 1.199 303 E HN 0.422 nan 8.360 nan 0.000 0.422 304 F N 2.028 121.769 119.950 -0.348 0.000 2.420 304 F HA 0.196 4.722 4.527 -0.001 0.000 0.352 304 F C 1.393 177.160 175.800 -0.056 0.000 1.108 304 F CA -0.385 57.584 58.000 -0.051 0.000 1.162 304 F CB 0.898 39.982 39.000 0.141 0.000 1.118 304 F HN 0.238 nan 8.300 nan 0.000 0.510 305 K N 3.114 123.609 120.400 0.160 0.000 2.367 305 K HA 0.129 4.449 4.320 -0.001 0.000 0.194 305 K C -0.632 175.817 176.600 -0.253 0.000 1.027 305 K CA 0.343 56.572 56.287 -0.096 0.000 1.075 305 K CB 0.085 32.438 32.500 -0.246 0.000 0.845 305 K HN 0.471 nan 8.250 nan 0.000 0.529 306 Y N -0.386 119.965 120.300 0.086 0.000 2.662 306 Y HA 0.351 4.901 4.550 -0.001 0.000 0.335 306 Y C 0.637 176.593 175.900 0.094 0.000 1.066 306 Y CA -1.207 56.877 58.100 -0.027 0.000 1.116 306 Y CB 1.521 39.790 38.460 -0.319 0.000 1.308 306 Y HN -0.169 nan 8.280 nan 0.000 0.502 307 S N -0.278 115.537 115.700 0.192 0.000 2.634 307 S HA 0.372 4.841 4.470 -0.001 0.000 0.296 307 S C 0.145 174.635 174.600 -0.183 0.000 1.104 307 S CA -0.749 57.494 58.200 0.072 0.000 0.920 307 S CB 1.499 64.731 63.200 0.052 0.000 1.111 307 S HN 0.671 nan 8.310 nan 0.000 0.493 308 L N 1.119 121.956 121.223 -0.642 0.000 2.079 308 L HA -0.030 4.310 4.340 -0.001 0.000 0.210 308 L C 2.171 178.992 176.870 -0.081 0.000 1.081 308 L CA 2.095 56.661 54.840 -0.457 0.000 0.752 308 L CB -0.940 40.778 42.059 -0.570 0.000 0.896 308 L HN 0.867 nan 8.230 nan 0.000 0.433 309 E N -0.365 119.787 120.200 -0.080 0.000 2.028 309 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 309 E C 1.866 178.522 176.600 0.094 0.000 0.988 309 E CA 1.335 57.728 56.400 -0.011 0.000 0.799 309 E CB -0.423 29.250 29.700 -0.045 0.000 0.755 309 E HN 0.465 nan 8.360 nan 0.000 0.447 310 D N 0.264 120.720 120.400 0.094 0.000 2.157 310 D HA -0.231 4.409 4.640 -0.001 0.000 0.191 310 D C 1.873 178.314 176.300 0.235 0.000 1.004 310 D CA 1.379 55.471 54.000 0.152 0.000 0.854 310 D CB -0.304 40.586 40.800 0.150 0.000 0.936 310 D HN 0.218 nan 8.370 nan 0.000 0.446 311 M N -0.847 118.918 119.600 0.275 0.000 2.065 311 M HA -0.141 4.339 4.480 -0.001 0.000 0.259 311 M C 1.990 178.319 176.300 0.050 0.000 1.069 311 M CA 1.372 56.817 55.300 0.241 0.000 1.110 311 M CB -0.345 32.323 32.600 0.114 0.000 1.328 311 M HN -0.035 nan 8.290 nan 0.000 0.405 312 F N -0.430 119.545 119.950 0.042 0.000 2.456 312 F HA -0.067 4.460 4.527 -0.001 0.000 0.298 312 F C 2.656 178.552 175.800 0.159 0.000 1.104 312 F CA 1.002 59.042 58.000 0.066 0.000 1.435 312 F CB -0.804 38.213 39.000 0.028 0.000 1.078 312 F HN 0.102 nan 8.300 nan 0.000 0.546 313 T N -0.670 114.067 114.554 0.306 0.000 2.732 313 T HA -0.074 4.276 4.350 -0.001 0.000 0.261 313 T C 2.430 177.250 174.700 0.200 0.000 1.040 313 T CA 1.531 63.800 62.100 0.282 0.000 1.145 313 T CB -0.859 68.129 68.868 0.200 0.000 0.866 313 T HN 0.373 nan 8.240 nan 0.000 0.427 314 G N 0.956 109.856 108.800 0.166 0.000 2.505 314 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.220 314 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.220 314 G C 1.773 176.714 174.900 0.069 0.000 1.145 314 G CA 1.269 46.439 45.100 0.116 0.000 0.761 314 G HN 0.608 nan 8.290 nan 0.000 0.571 315 A N -0.147 122.707 122.820 0.057 0.000 1.873 315 A HA 0.117 4.437 4.320 -0.001 0.000 0.215 315 A C 2.619 180.252 177.584 0.082 0.000 1.186 315 A CA 1.987 54.059 52.037 0.059 0.000 0.616 315 A CB -0.565 18.381 19.000 -0.090 0.000 0.823 315 A HN 0.309 nan 8.150 nan 0.000 0.442 316 V N 0.547 120.507 119.914 0.077 0.000 2.379 316 V HA -0.173 3.947 4.120 -0.001 0.000 0.245 316 V C 2.088 178.190 176.094 0.013 0.000 1.044 316 V CA 1.988 64.292 62.300 0.007 0.000 1.036 316 V CB -0.886 30.874 31.823 -0.104 0.000 0.664 316 V HN 0.450 nan 8.190 nan 0.000 0.453 317 D N 0.530 120.962 120.400 0.054 0.000 2.092 317 D HA -0.150 4.490 4.640 -0.001 0.000 0.193 317 D C 2.313 178.604 176.300 -0.016 0.000 0.994 317 D CA 2.076 56.097 54.000 0.035 0.000 0.828 317 D CB -0.656 40.181 40.800 0.061 0.000 0.963 317 D HN 0.372 nan 8.370 nan 0.000 0.450 318 T N 0.259 114.776 114.554 -0.061 0.000 2.684 318 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 318 T C 2.274 176.885 174.700 -0.148 0.000 1.036 318 T CA 1.092 63.058 62.100 -0.224 0.000 1.148 318 T CB -0.681 67.857 68.868 -0.550 0.000 0.863 318 T HN 0.221 nan 8.240 nan 0.000 0.436 319 C N 1.127 120.447 119.300 0.032 0.000 2.429 319 C HA -0.031 4.429 4.460 -0.001 0.000 0.277 319 C C 2.915 177.932 174.990 0.044 0.000 1.262 319 C CA 0.595 59.682 59.018 0.115 0.000 1.733 319 C CB -0.955 26.844 27.740 0.098 0.000 2.010 319 C HN 0.542 nan 8.230 nan 0.000 0.483 320 R N 1.030 121.542 120.500 0.019 0.000 2.057 320 R HA -0.012 4.327 4.340 -0.001 0.000 0.229 320 R C 2.495 178.799 176.300 0.008 0.000 1.136 320 R CA 1.429 57.543 56.100 0.023 0.000 0.952 320 R CB -0.685 29.632 30.300 0.029 0.000 0.848 320 R HN 0.463 nan 8.270 nan 0.000 0.430 321 A N 1.792 124.605 122.820 -0.012 0.000 1.971 321 A HA -0.258 4.061 4.320 -0.001 0.000 0.222 321 A C 1.702 179.272 177.584 -0.023 0.000 1.182 321 A CA 1.822 53.845 52.037 -0.023 0.000 0.649 321 A CB -0.388 18.583 19.000 -0.047 0.000 0.818 321 A HN 0.262 nan 8.150 nan 0.000 0.458 322 K N -1.573 118.811 120.400 -0.027 0.000 2.444 322 K HA 0.256 4.576 4.320 -0.001 0.000 0.193 322 K C 0.951 177.563 176.600 0.020 0.000 1.024 322 K CA 0.419 56.702 56.287 -0.007 0.000 1.077 322 K CB -0.080 32.419 32.500 -0.001 0.000 0.833 322 K HN 0.710 nan 8.250 nan 0.000 0.517 323 G N 1.785 110.597 108.800 0.021 0.000 2.221 323 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.265 323 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.265 323 G C 0.516 175.433 174.900 0.029 0.000 1.041 323 G CA 0.149 45.264 45.100 0.026 0.000 0.807 323 G HN 0.287 nan 8.290 nan 0.000 0.502 324 L N -1.444 119.801 121.223 0.038 0.000 2.354 324 L HA 0.417 4.756 4.340 -0.001 0.000 0.212 324 L C 1.516 178.389 176.870 0.005 0.000 1.091 324 L CA 0.350 55.206 54.840 0.026 0.000 0.828 324 L CB 0.143 42.236 42.059 0.057 0.000 0.973 324 L HN 0.252 nan 8.230 nan 0.000 0.461 325 L N 0.574 121.806 121.223 0.016 0.000 2.322 325 L HA 0.418 4.757 4.340 -0.001 0.000 0.281 325 L C -2.164 174.750 176.870 0.073 0.000 1.014 325 L CA -1.951 52.897 54.840 0.013 0.000 0.815 325 L CB 1.940 43.980 42.059 -0.031 0.000 1.247 325 L HN -0.219 nan 8.230 nan 0.000 0.421 326 P HA 0.061 nan 4.420 nan 0.000 0.268 326 P C -2.195 175.248 177.300 0.238 0.000 1.208 326 P CA -0.847 62.359 63.100 0.177 0.000 0.777 326 P CB 0.051 31.901 31.700 0.250 0.000 0.875 327 P HA -0.023 nan 4.420 nan 0.000 0.227 327 P C 0.016 177.219 177.300 -0.161 0.000 1.161 327 P CA 0.919 64.043 63.100 0.040 0.000 0.788 327 P CB 0.270 31.967 31.700 -0.005 0.000 0.822 328 S N -2.403 113.240 115.700 -0.095 0.000 2.643 328 S HA 0.445 4.914 4.470 -0.001 0.000 0.270 328 S C -0.920 173.704 174.600 0.040 0.000 1.166 328 S CA -0.869 57.142 58.200 -0.315 0.000 0.815 328 S CB 1.226 64.274 63.200 -0.253 0.000 1.139 328 S HN 0.071 nan 8.310 nan 0.000 0.472 329 H N 0.000 119.109 119.070 0.065 0.000 2.539 329 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 329 H CA 0.000 56.106 56.048 0.097 0.000 1.023 329 H CB 0.000 29.852 29.762 0.150 0.000 1.292 329 H HN 0.000 nan 8.280 nan 0.000 0.496