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 1qox_1_I DATA FIRST_RESID 2 DATA SEQUENCE SIHMFPSDFK WGVATAAYQI EGAYNEDGRG MSIWDTFAHT PGKVKNGDNG DATA SEQUENCE NVACDSYHRV EEDVQLLKDL GVKVYRFSIS WPRVLPQGTG EVNRAGLDYY DATA SEQUENCE HRLVDELLAN GIEPFCTLYH WDLPQALQDQ GGWGSRITID AFAEYAELMF DATA SEQUENCE KELGGKIKQW ITFNEPWCMA FLSNYLGVHA PGNKDLQLAI DVSHHLLVAH DATA SEQUENCE GRAVTLFREL GISGEIGIAP NTSWAVPYRR TKEDMEACLR VNGWSGDWYL DATA SEQUENCE DPIYFGEYPK FMLDWYENLG YKPPIVDGDM ELIHQPIDFI GINYYTSSMN DATA SEQUENCE RYNPGEAGGM LSSEAISMGA PKTDIGWEIY AEGLYDLLRY TADKYGNPTL DATA SEQUENCE YITENGACYN DGLSLDGRIH DQRRIDYLAM HLIQASRAIE DGINLKGYME DATA SEQUENCE WSLMDNFEWA EGYGMRFGLV HVDYDTLVRT PKDSFYWYKG VISRGWLDL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.393 174.600 -0.344 0.000 1.055 2 S CA 0.000 58.097 58.200 -0.171 0.000 1.107 2 S CB 0.000 63.089 63.200 -0.186 0.000 0.593 3 I N 6.017 126.400 120.570 -0.312 0.000 2.337 3 I HA 0.305 4.475 4.170 0.000 0.000 0.291 3 I C -0.033 175.878 176.117 -0.344 0.000 1.046 3 I CA -0.353 60.806 61.300 -0.235 0.000 1.324 3 I CB 0.503 38.376 38.000 -0.213 0.000 1.409 3 I HN 0.559 nan 8.210 nan 0.000 0.494 4 H N 7.140 126.268 119.070 0.096 0.000 2.685 4 H HA 0.288 4.845 4.556 0.000 0.000 0.286 4 H C -0.229 175.116 175.328 0.027 0.000 1.102 4 H CA -0.786 55.265 56.048 0.005 0.000 1.254 4 H CB 1.187 30.969 29.762 0.033 0.000 1.397 4 H HN 0.463 nan 8.280 nan 0.000 0.473 5 M N 2.777 122.366 119.600 -0.018 0.000 2.255 5 M HA 0.315 4.796 4.480 0.000 0.000 0.336 5 M C -1.313 174.850 176.300 -0.230 0.000 1.135 5 M CA -0.081 55.232 55.300 0.021 0.000 1.145 5 M CB 0.311 32.894 32.600 -0.029 0.000 1.473 5 M HN 0.314 nan 8.290 nan 0.000 0.462 6 F N 3.048 123.046 119.950 0.078 0.000 2.565 6 F HA 0.576 5.103 4.527 0.000 0.000 0.313 6 F C -2.037 173.772 175.800 0.014 0.000 1.091 6 F CA -1.858 56.083 58.000 -0.098 0.000 0.915 6 F CB 1.352 40.253 39.000 -0.165 0.000 1.208 6 F HN 0.474 nan 8.300 nan 0.000 0.453 7 P HA -0.011 nan 4.420 nan 0.000 0.266 7 P C 0.588 178.053 177.300 0.275 0.000 1.193 7 P CA 0.386 63.610 63.100 0.207 0.000 0.770 7 P CB 0.861 32.698 31.700 0.229 0.000 0.836 8 S N 1.671 117.500 115.700 0.214 0.000 2.383 8 S HA -0.164 4.306 4.470 0.000 0.000 0.229 8 S C 1.158 175.887 174.600 0.215 0.000 1.030 8 S CA 1.707 60.032 58.200 0.209 0.000 1.002 8 S CB -0.730 62.559 63.200 0.148 0.000 0.829 8 S HN 0.645 nan 8.310 nan 0.000 0.467 9 D N -0.370 120.146 120.400 0.194 0.000 2.370 9 D HA 0.000 4.640 4.640 0.000 0.000 0.230 9 D C 0.063 176.467 176.300 0.173 0.000 1.143 9 D CA -0.446 53.651 54.000 0.162 0.000 0.834 9 D CB -0.625 40.247 40.800 0.120 0.000 0.944 9 D HN 0.354 nan 8.370 nan 0.000 0.504 10 F N 2.218 122.191 119.950 0.037 0.000 2.538 10 F HA 0.146 4.673 4.527 0.000 0.000 0.371 10 F C 0.706 176.395 175.800 -0.185 0.000 1.087 10 F CA -0.377 57.557 58.000 -0.109 0.000 1.250 10 F CB 0.731 39.589 39.000 -0.236 0.000 1.110 10 F HN -0.297 nan 8.300 nan 0.000 0.570 11 K N 7.004 127.019 120.400 -0.641 0.000 2.219 11 K HA 0.065 4.385 4.320 0.000 0.000 0.280 11 K C -1.218 175.124 176.600 -0.430 0.000 1.104 11 K CA -0.149 55.914 56.287 -0.372 0.000 0.925 11 K CB 0.298 32.668 32.500 -0.216 0.000 1.261 11 K HN 0.577 nan 8.250 nan 0.000 0.445 12 W N 1.572 122.845 121.300 -0.043 0.000 2.287 12 W HA 0.343 5.003 4.660 0.000 0.000 0.313 12 W C 0.887 177.432 176.519 0.044 0.000 1.267 12 W CA -0.111 57.260 57.345 0.044 0.000 1.201 12 W CB 1.382 30.820 29.460 -0.037 0.000 1.196 12 W HN 0.633 nan 8.180 nan 0.000 0.536 13 G N 0.562 109.602 108.800 0.400 0.000 2.682 13 G HA2 0.620 4.580 3.960 0.000 0.000 0.303 13 G HA3 0.620 4.580 3.960 0.000 0.000 0.303 13 G C -2.073 173.040 174.900 0.355 0.000 1.341 13 G CA -0.721 44.548 45.100 0.281 0.000 0.784 13 G HN 0.492 nan 8.290 nan 0.000 0.497 14 V N -1.155 118.926 119.914 0.277 0.000 3.147 14 V HA 0.899 5.019 4.120 0.000 0.000 0.306 14 V C -0.867 175.354 176.094 0.213 0.000 1.209 14 V CA 0.085 62.535 62.300 0.250 0.000 1.023 14 V CB 1.896 33.889 31.823 0.283 0.000 1.059 14 V HN 1.984 nan 8.190 nan 0.000 0.435 15 A N 2.629 125.524 122.820 0.124 0.000 2.469 15 A HA 1.039 5.359 4.320 0.000 0.000 0.299 15 A C -0.308 177.222 177.584 -0.090 0.000 1.098 15 A CA 0.068 52.155 52.037 0.083 0.000 0.737 15 A CB 2.193 21.325 19.000 0.219 0.000 1.312 15 A HN 1.585 nan 8.150 nan 0.000 0.414 16 T N -2.391 112.153 114.554 -0.018 0.000 2.696 16 T HA 0.887 5.237 4.350 0.000 0.000 0.291 16 T C -0.528 174.239 174.700 0.113 0.000 1.095 16 T CA -0.181 61.857 62.100 -0.104 0.000 1.026 16 T CB 1.443 70.330 68.868 0.033 0.000 1.390 16 T HN 2.268 nan 8.240 nan 0.000 0.513 17 A N -0.364 122.477 122.820 0.035 0.000 2.455 17 A HA 0.882 5.202 4.320 0.000 0.000 0.300 17 A C 1.132 178.696 177.584 -0.032 0.000 1.040 17 A CA -0.337 51.611 52.037 -0.148 0.000 0.697 17 A CB 1.095 19.733 19.000 -0.603 0.000 1.265 17 A HN 1.629 nan 8.150 nan 0.000 0.407 18 A N 1.237 124.101 122.820 0.073 0.000 1.863 18 A HA -0.229 4.091 4.320 0.000 0.000 0.218 18 A C 1.818 179.476 177.584 0.123 0.000 1.233 18 A CA 2.535 54.692 52.037 0.199 0.000 0.655 18 A CB -1.334 17.846 19.000 0.300 0.000 0.839 18 A HN 1.640 nan 8.150 nan 0.000 0.454 19 Y N 0.795 121.094 120.300 -0.001 0.000 2.403 19 Y HA -0.165 4.386 4.550 0.000 0.000 0.291 19 Y C 2.503 178.250 175.900 -0.255 0.000 1.143 19 Y CA 2.007 60.055 58.100 -0.087 0.000 1.257 19 Y CB -0.200 38.255 38.460 -0.008 0.000 0.984 19 Y HN 0.506 nan 8.280 nan 0.000 0.550 20 Q N -0.629 118.983 119.800 -0.312 0.000 2.245 20 Q HA -0.012 4.329 4.340 0.000 0.000 0.201 20 Q C 1.903 177.793 176.000 -0.184 0.000 0.955 20 Q CA 1.688 57.273 55.803 -0.364 0.000 0.870 20 Q CB 0.181 28.689 28.738 -0.384 0.000 0.945 20 Q HN 0.752 nan 8.270 nan 0.000 0.461 21 I N -4.287 116.214 120.570 -0.116 0.000 4.338 21 I HA 0.147 4.317 4.170 0.000 0.000 0.315 21 I C 1.580 177.676 176.117 -0.035 0.000 1.262 21 I CA -0.063 61.215 61.300 -0.038 0.000 1.298 21 I CB 0.076 38.084 38.000 0.012 0.000 1.257 21 I HN -0.138 nan 8.210 nan 0.000 0.444 22 E N 2.489 122.675 120.200 -0.024 0.000 2.035 22 E HA 0.029 4.379 4.350 0.000 0.000 0.204 22 E C 1.438 177.962 176.600 -0.126 0.000 1.025 22 E CA 1.694 58.075 56.400 -0.031 0.000 0.835 22 E CB -0.460 29.245 29.700 0.009 0.000 0.764 22 E HN 0.701 nan 8.360 nan 0.000 0.457 23 G N -0.142 108.549 108.800 -0.182 0.000 2.632 23 G HA2 -0.147 3.814 3.960 0.000 0.000 0.224 23 G HA3 -0.147 3.814 3.960 0.000 0.000 0.224 23 G C 0.238 175.020 174.900 -0.197 0.000 1.341 23 G CA 0.038 45.035 45.100 -0.171 0.000 0.880 23 G HN 1.107 nan 8.290 nan 0.000 0.566 24 A N -2.298 120.441 122.820 -0.135 0.000 2.640 24 A HA -0.003 4.318 4.320 0.000 0.000 0.300 24 A C 1.199 178.653 177.584 -0.217 0.000 1.499 24 A CA 2.312 54.225 52.037 -0.206 0.000 0.759 24 A CB -2.048 16.635 19.000 -0.528 0.000 1.048 24 A HN 2.596 nan 8.150 nan 0.000 0.450 25 Y N -1.146 119.054 120.300 -0.165 0.000 2.333 25 Y HA 0.055 4.605 4.550 0.000 0.000 0.290 25 Y C 1.139 177.014 175.900 -0.042 0.000 1.144 25 Y CA 1.378 59.436 58.100 -0.071 0.000 1.228 25 Y CB -0.242 38.244 38.460 0.042 0.000 0.985 25 Y HN 0.428 nan 8.280 nan 0.000 0.542 26 N N 1.116 119.263 118.700 -0.921 0.000 2.538 26 N HA 0.161 4.901 4.740 0.000 0.000 0.291 26 N C -1.403 173.896 175.510 -0.353 0.000 1.323 26 N CA -0.157 52.438 53.050 -0.757 0.000 0.934 26 N CB 0.037 37.893 38.487 -1.052 0.000 1.255 26 N HN 0.562 nan 8.380 nan 0.000 0.509 27 E N -0.514 119.524 120.200 -0.272 0.000 2.336 27 E HA 0.246 4.596 4.350 0.000 0.000 0.267 27 E C -0.779 175.748 176.600 -0.121 0.000 0.906 27 E CA -0.769 55.539 56.400 -0.153 0.000 0.781 27 E CB 1.204 30.849 29.700 -0.091 0.000 1.261 27 E HN 0.068 nan 8.360 nan 0.000 0.436 28 D N 0.948 121.340 120.400 -0.015 0.000 2.701 28 D HA -0.204 4.437 4.640 0.000 0.000 0.235 28 D C 0.669 176.982 176.300 0.021 0.000 1.155 28 D CA 1.603 55.628 54.000 0.041 0.000 0.649 28 D CB -1.267 39.618 40.800 0.143 0.000 1.050 28 D HN 0.964 nan 8.370 nan 0.000 0.425 29 G N 0.308 109.102 108.800 -0.010 0.000 2.160 29 G HA2 -0.404 3.556 3.960 0.000 0.000 0.251 29 G HA3 -0.404 3.556 3.960 0.000 0.000 0.251 29 G C 0.344 175.243 174.900 -0.002 0.000 1.008 29 G CA 0.524 45.623 45.100 -0.001 0.000 0.724 29 G HN 0.661 nan 8.290 nan 0.000 0.514 30 R N 0.545 121.020 120.500 -0.042 0.000 2.442 30 R HA 0.475 4.815 4.340 0.000 0.000 0.291 30 R C 1.056 177.347 176.300 -0.015 0.000 1.069 30 R CA 0.375 56.462 56.100 -0.022 0.000 1.022 30 R CB 0.125 30.378 30.300 -0.078 0.000 0.976 30 R HN 0.316 nan 8.270 nan 0.000 0.443 31 G N 3.692 112.505 108.800 0.021 0.000 2.476 31 G HA2 0.259 4.219 3.960 0.000 0.000 0.286 31 G HA3 0.259 4.219 3.960 0.000 0.000 0.286 31 G C -0.077 174.848 174.900 0.042 0.000 1.177 31 G CA -0.823 44.284 45.100 0.013 0.000 0.870 31 G HN 0.457 nan 8.290 nan 0.000 0.528 32 M N 0.898 120.528 119.600 0.049 0.000 2.243 32 M HA 0.243 4.723 4.480 0.000 0.000 0.341 32 M C 0.878 177.207 176.300 0.050 0.000 1.130 32 M CA -0.275 55.083 55.300 0.097 0.000 1.162 32 M CB 0.980 33.649 32.600 0.116 0.000 1.497 32 M HN 0.649 nan 8.290 nan 0.000 0.456 33 S N 2.100 117.838 115.700 0.063 0.000 2.739 33 S HA 0.574 5.044 4.470 0.000 0.000 0.306 33 S C 1.163 175.764 174.600 0.003 0.000 1.115 33 S CA -0.941 57.278 58.200 0.032 0.000 0.985 33 S CB 0.946 64.191 63.200 0.076 0.000 1.133 33 S HN 0.733 nan 8.310 nan 0.000 0.541 34 I N -2.871 117.696 120.570 -0.005 0.000 2.454 34 I HA 0.030 4.200 4.170 0.000 0.000 0.254 34 I C 1.659 177.676 176.117 -0.167 0.000 1.156 34 I CA 0.994 62.243 61.300 -0.084 0.000 1.433 34 I CB -0.403 37.527 38.000 -0.116 0.000 1.082 34 I HN 0.626 nan 8.210 nan 0.000 0.432 35 W N 2.160 123.370 121.300 -0.150 0.000 2.518 35 W HA -0.028 4.632 4.660 0.000 0.000 0.273 35 W C 1.959 178.273 176.519 -0.342 0.000 1.247 35 W CA 1.114 58.312 57.345 -0.246 0.000 1.288 35 W CB -0.129 29.047 29.460 -0.474 0.000 1.107 35 W HN 0.164 nan 8.180 nan 0.000 0.586 36 D N -0.996 119.301 120.400 -0.172 0.000 2.097 36 D HA -0.169 4.471 4.640 0.000 0.000 0.197 36 D C 2.107 178.252 176.300 -0.259 0.000 0.984 36 D CA 2.120 55.994 54.000 -0.210 0.000 0.826 36 D CB -0.419 40.409 40.800 0.048 0.000 0.973 36 D HN -0.071 nan 8.370 nan 0.000 0.460 37 T N 0.089 114.625 114.554 -0.029 0.000 2.674 37 T HA -0.168 4.182 4.350 0.000 0.000 0.265 37 T C 1.622 176.352 174.700 0.051 0.000 1.039 37 T CA 0.724 62.855 62.100 0.052 0.000 1.150 37 T CB -0.536 68.358 68.868 0.043 0.000 0.864 37 T HN 0.094 nan 8.240 nan 0.000 0.427 38 F N 2.176 122.033 119.950 -0.156 0.000 2.069 38 F HA -0.086 4.442 4.527 0.000 0.000 0.298 38 F C 2.540 178.323 175.800 -0.029 0.000 1.113 38 F CA 1.233 59.126 58.000 -0.179 0.000 1.214 38 F CB -0.749 37.958 39.000 -0.487 0.000 0.978 38 F HN 0.145 nan 8.300 nan 0.000 0.474 39 A N -1.019 121.915 122.820 0.190 0.000 1.972 39 A HA -0.238 4.082 4.320 0.000 0.000 0.219 39 A C 1.884 179.513 177.584 0.075 0.000 1.169 39 A CA 1.965 54.116 52.037 0.191 0.000 0.635 39 A CB -1.409 17.733 19.000 0.236 0.000 0.810 39 A HN 0.702 nan 8.150 nan 0.000 0.446 40 H N -0.936 118.161 119.070 0.046 0.000 2.529 40 H HA 0.033 4.589 4.556 0.000 0.000 0.277 40 H C 0.047 175.359 175.328 -0.027 0.000 0.999 40 H CA 0.349 56.401 56.048 0.007 0.000 1.256 40 H CB 0.100 29.874 29.762 0.019 0.000 1.402 40 H HN 0.324 nan 8.280 nan 0.000 0.566 41 T N 3.358 117.927 114.554 0.025 0.000 2.779 41 T HA 0.101 4.451 4.350 0.000 0.000 0.296 41 T C -2.340 172.306 174.700 -0.090 0.000 0.938 41 T CA -1.391 60.672 62.100 -0.062 0.000 1.119 41 T CB 1.135 69.904 68.868 -0.165 0.000 0.891 41 T HN 0.059 nan 8.240 nan 0.000 0.526 42 P HA 0.189 nan 4.420 nan 0.000 0.261 42 P C 1.090 178.350 177.300 -0.067 0.000 1.183 42 P CA 0.882 63.960 63.100 -0.037 0.000 0.761 42 P CB 0.270 31.958 31.700 -0.020 0.000 0.785 43 G N 2.864 111.632 108.800 -0.053 0.000 2.199 43 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 43 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 43 G C 1.257 176.096 174.900 -0.102 0.000 0.982 43 G CA 0.010 45.076 45.100 -0.056 0.000 0.632 43 G HN 0.443 nan 8.290 nan 0.000 0.529 44 K N -0.328 119.943 120.400 -0.214 0.000 2.137 44 K HA 0.342 4.662 4.320 0.000 0.000 0.202 44 K C 1.102 177.612 176.600 -0.149 0.000 1.052 44 K CA 0.947 56.977 56.287 -0.429 0.000 0.961 44 K CB 0.205 32.017 32.500 -1.145 0.000 0.741 44 K HN 0.423 nan 8.250 nan 0.000 0.452 45 V N 1.758 121.666 119.914 -0.011 0.000 2.680 45 V HA 0.211 4.331 4.120 0.000 0.000 0.309 45 V C 0.008 176.164 176.094 0.104 0.000 1.052 45 V CA -1.329 61.066 62.300 0.157 0.000 0.908 45 V CB 2.183 34.192 31.823 0.311 0.000 1.001 45 V HN 0.057 nan 8.190 nan 0.000 0.431 46 K N 3.752 124.209 120.400 0.095 0.000 2.472 46 K HA -0.009 4.311 4.320 0.000 0.000 0.280 46 K C 0.816 177.459 176.600 0.071 0.000 1.028 46 K CA 0.593 56.920 56.287 0.067 0.000 1.045 46 K CB -0.034 32.495 32.500 0.049 0.000 0.902 46 K HN 0.802 nan 8.250 nan 0.000 0.478 47 N N 2.456 121.194 118.700 0.064 0.000 2.900 47 N HA -0.211 4.529 4.740 0.000 0.000 0.240 47 N C 0.501 176.059 175.510 0.079 0.000 0.953 47 N CA 1.429 54.520 53.050 0.068 0.000 0.950 47 N CB -1.370 37.163 38.487 0.077 0.000 1.102 47 N HN 0.999 nan 8.380 nan 0.000 0.593 48 G N 0.007 108.860 108.800 0.088 0.000 2.149 48 G HA2 -0.262 3.698 3.960 0.000 0.000 0.235 48 G HA3 -0.262 3.698 3.960 0.000 0.000 0.235 48 G C -0.381 174.603 174.900 0.140 0.000 1.018 48 G CA 0.394 45.551 45.100 0.096 0.000 0.728 48 G HN 0.474 nan 8.290 nan 0.000 0.508 49 D N 0.654 121.165 120.400 0.186 0.000 2.357 49 D HA 0.513 5.153 4.640 0.000 0.000 0.242 49 D C 0.764 177.238 176.300 0.290 0.000 1.153 49 D CA 0.717 54.875 54.000 0.263 0.000 0.918 49 D CB 0.850 41.813 40.800 0.270 0.000 1.181 49 D HN 0.725 nan 8.370 nan 0.000 0.435 50 N N -2.684 116.072 118.700 0.092 0.000 2.708 50 N HA 0.393 5.133 4.740 0.000 0.000 0.257 50 N C 0.032 175.086 175.510 -0.759 0.000 1.373 50 N CA -1.075 51.771 53.050 -0.340 0.000 0.843 50 N CB 0.811 39.219 38.487 -0.131 0.000 1.503 50 N HN 0.202 nan 8.380 nan 0.000 0.504 51 G N -0.405 107.676 108.800 -1.198 0.000 3.379 51 G HA2 -0.025 3.935 3.960 0.000 0.000 0.253 51 G HA3 -0.025 3.935 3.960 0.000 0.000 0.253 51 G C 0.170 174.636 174.900 -0.723 0.000 1.262 51 G CA -0.307 44.001 45.100 -1.320 0.000 0.959 51 G HN 0.537 nan 8.290 nan 0.000 0.524 52 N N 0.228 118.637 118.700 -0.486 0.000 2.069 52 N HA -0.127 4.613 4.740 0.000 0.000 0.191 52 N C 2.102 177.554 175.510 -0.097 0.000 1.031 52 N CA 1.378 54.199 53.050 -0.383 0.000 0.852 52 N CB -0.000 38.281 38.487 -0.343 0.000 1.018 52 N HN 0.277 nan 8.380 nan 0.000 0.423 53 V N -0.854 118.992 119.914 -0.113 0.000 3.013 53 V HA 0.383 4.503 4.120 0.000 0.000 0.238 53 V C 1.316 177.355 176.094 -0.092 0.000 1.161 53 V CA 0.679 62.941 62.300 -0.063 0.000 1.170 53 V CB -0.481 31.320 31.823 -0.035 0.000 0.917 53 V HN 0.406 nan 8.190 nan 0.000 0.478 54 A N 0.181 122.947 122.820 -0.089 0.000 5.236 54 A HA -0.396 3.924 4.320 0.000 0.000 0.326 54 A C 1.480 179.079 177.584 0.025 0.000 1.825 54 A CA 2.133 54.171 52.037 0.002 0.000 0.710 54 A CB -2.033 16.909 19.000 -0.096 0.000 1.383 54 A HN 0.626 nan 8.150 nan 0.000 0.386 55 C N -0.413 118.905 119.300 0.029 0.000 3.038 55 C HA 0.499 4.959 4.460 0.000 0.000 0.279 55 C C 0.982 175.969 174.990 -0.005 0.000 1.276 55 C CA 0.965 59.998 59.018 0.024 0.000 1.697 55 C CB -0.577 27.179 27.740 0.026 0.000 2.032 55 C HN 1.069 nan 8.230 nan 0.000 0.636 56 D N 0.577 120.963 120.400 -0.023 0.000 2.945 56 D HA -0.168 4.472 4.640 0.000 0.000 0.225 56 D C 1.159 177.443 176.300 -0.025 0.000 1.158 56 D CA 0.960 54.942 54.000 -0.029 0.000 0.805 56 D CB -1.222 39.599 40.800 0.035 0.000 1.098 56 D HN 0.384 nan 8.370 nan 0.000 0.426 57 S N -1.233 114.462 115.700 -0.007 0.000 2.469 57 S HA -0.165 4.305 4.470 0.000 0.000 0.238 57 S C 1.339 175.971 174.600 0.053 0.000 0.998 57 S CA 0.804 59.031 58.200 0.045 0.000 0.957 57 S CB -0.258 62.998 63.200 0.093 0.000 0.764 57 S HN 0.602 nan 8.310 nan 0.000 0.514 58 Y N 1.664 121.791 120.300 -0.288 0.000 2.293 58 Y HA -0.126 4.424 4.550 0.000 0.000 0.291 58 Y C 1.671 177.377 175.900 -0.324 0.000 1.137 58 Y CA 1.538 59.261 58.100 -0.629 0.000 1.202 58 Y CB -0.198 37.763 38.460 -0.831 0.000 0.990 58 Y HN 0.468 nan 8.280 nan 0.000 0.537 59 H N -1.377 117.674 119.070 -0.033 0.000 2.594 59 H HA 0.355 4.911 4.556 0.000 0.000 0.279 59 H C 0.325 175.636 175.328 -0.029 0.000 1.042 59 H CA -0.131 55.885 56.048 -0.054 0.000 1.177 59 H CB 0.400 30.167 29.762 0.007 0.000 1.524 59 H HN 0.052 nan 8.280 nan 0.000 0.537 60 R N 0.585 121.132 120.500 0.079 0.000 2.834 60 R HA 0.146 4.486 4.340 0.000 0.000 0.362 60 R C 0.389 176.703 176.300 0.024 0.000 1.147 60 R CA -0.057 56.069 56.100 0.043 0.000 1.125 60 R CB 0.813 31.130 30.300 0.029 0.000 1.361 60 R HN 0.057 nan 8.270 nan 0.000 0.598 61 V N 0.700 120.631 119.914 0.029 0.000 2.287 61 V HA -0.277 3.844 4.120 0.000 0.000 0.248 61 V C 1.681 177.742 176.094 -0.056 0.000 1.053 61 V CA 1.979 64.268 62.300 -0.019 0.000 1.027 61 V CB -0.097 31.693 31.823 -0.054 0.000 0.646 61 V HN 0.388 nan 8.190 nan 0.000 0.447 62 E N 0.084 120.259 120.200 -0.042 0.000 2.085 62 E HA -0.243 4.107 4.350 0.000 0.000 0.194 62 E C 2.188 178.757 176.600 -0.051 0.000 0.994 62 E CA 1.573 57.944 56.400 -0.047 0.000 0.801 62 E CB -0.298 29.382 29.700 -0.034 0.000 0.743 62 E HN 0.719 nan 8.360 nan 0.000 0.453 63 E N 0.338 120.513 120.200 -0.043 0.000 2.072 63 E HA -0.209 4.141 4.350 0.000 0.000 0.191 63 E C 1.222 177.780 176.600 -0.069 0.000 0.985 63 E CA 1.261 57.631 56.400 -0.050 0.000 0.801 63 E CB 0.078 29.754 29.700 -0.040 0.000 0.750 63 E HN 0.149 nan 8.360 nan 0.000 0.452 64 D N -0.137 120.218 120.400 -0.076 0.000 2.092 64 D HA -0.156 4.484 4.640 0.000 0.000 0.193 64 D C 2.012 178.206 176.300 -0.178 0.000 0.994 64 D CA 1.330 55.258 54.000 -0.120 0.000 0.828 64 D CB -0.311 40.420 40.800 -0.114 0.000 0.963 64 D HN 0.082 nan 8.370 nan 0.000 0.450 65 V N 0.571 120.383 119.914 -0.169 0.000 2.490 65 V HA -0.242 3.878 4.120 0.000 0.000 0.250 65 V C 2.397 178.427 176.094 -0.108 0.000 1.061 65 V CA 1.453 63.651 62.300 -0.170 0.000 1.064 65 V CB -0.503 31.241 31.823 -0.133 0.000 0.670 65 V HN 0.126 nan 8.190 nan 0.000 0.461 66 Q N 0.215 119.970 119.800 -0.075 0.000 2.084 66 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 66 Q C 2.026 178.020 176.000 -0.010 0.000 0.978 66 Q CA 1.807 57.586 55.803 -0.040 0.000 0.844 66 Q CB -0.463 28.253 28.738 -0.037 0.000 0.898 66 Q HN 0.619 nan 8.270 nan 0.000 0.426 67 L N -0.461 120.749 121.223 -0.022 0.000 2.046 67 L HA -0.185 4.155 4.340 0.000 0.000 0.208 67 L C 2.298 179.247 176.870 0.131 0.000 1.077 67 L CA 0.941 55.817 54.840 0.059 0.000 0.747 67 L CB -0.468 41.591 42.059 -0.001 0.000 0.896 67 L HN 0.273 nan 8.230 nan 0.000 0.432 68 L N 0.106 121.314 121.223 -0.026 0.000 2.046 68 L HA -0.220 4.121 4.340 0.000 0.000 0.208 68 L C 2.693 179.540 176.870 -0.038 0.000 1.077 68 L CA 1.583 56.378 54.840 -0.075 0.000 0.747 68 L CB -0.523 41.395 42.059 -0.235 0.000 0.896 68 L HN 0.365 nan 8.230 nan 0.000 0.432 69 K N -1.161 119.222 120.400 -0.028 0.000 2.228 69 K HA -0.084 4.237 4.320 0.000 0.000 0.202 69 K C 1.227 177.831 176.600 0.006 0.000 1.051 69 K CA 1.091 57.367 56.287 -0.019 0.000 0.960 69 K CB -0.174 32.314 32.500 -0.020 0.000 0.743 69 K HN 0.163 nan 8.250 nan 0.000 0.458 70 D N 1.330 121.773 120.400 0.070 0.000 2.149 70 D HA -0.092 4.549 4.640 0.000 0.000 0.201 70 D C 1.760 178.101 176.300 0.068 0.000 0.972 70 D CA 0.686 54.772 54.000 0.143 0.000 0.835 70 D CB -0.020 40.950 40.800 0.284 0.000 0.966 70 D HN 0.110 nan 8.370 nan 0.000 0.476 71 L N 0.141 121.339 121.223 -0.041 0.000 2.291 71 L HA 0.105 4.445 4.340 0.000 0.000 0.214 71 L C 1.438 178.115 176.870 -0.322 0.000 1.120 71 L CA 1.537 56.115 54.840 -0.437 0.000 0.799 71 L CB -0.390 41.404 42.059 -0.443 0.000 0.925 71 L HN 0.231 nan 8.230 nan 0.000 0.446 72 G N -1.063 107.632 108.800 -0.176 0.000 2.136 72 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 72 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 72 G C 0.389 175.204 174.900 -0.141 0.000 0.989 72 G CA 0.263 45.268 45.100 -0.159 0.000 0.682 72 G HN 0.259 nan 8.290 nan 0.000 0.522 73 V N 0.629 120.478 119.914 -0.108 0.000 2.673 73 V HA 0.231 4.351 4.120 0.000 0.000 0.303 73 V C 1.514 177.630 176.094 0.036 0.000 1.046 73 V CA 0.717 63.005 62.300 -0.019 0.000 1.126 73 V CB 1.296 33.142 31.823 0.039 0.000 0.934 73 V HN 0.305 nan 8.190 nan 0.000 0.487 74 K N 3.561 124.015 120.400 0.090 0.000 2.334 74 K HA 0.250 4.571 4.320 0.000 0.000 0.195 74 K C -0.201 176.454 176.600 0.092 0.000 1.045 74 K CA 0.556 56.895 56.287 0.086 0.000 1.004 74 K CB 0.638 33.202 32.500 0.107 0.000 0.837 74 K HN 0.460 nan 8.250 nan 0.000 0.510 75 V N 1.064 121.051 119.914 0.122 0.000 2.841 75 V HA 0.283 4.403 4.120 0.000 0.000 0.310 75 V C -1.633 174.604 176.094 0.238 0.000 1.090 75 V CA -1.153 61.234 62.300 0.145 0.000 0.930 75 V CB 2.162 34.039 31.823 0.091 0.000 1.014 75 V HN 0.092 nan 8.190 nan 0.000 0.425 76 Y N 4.318 124.690 120.300 0.121 0.000 2.326 76 Y HA 0.632 5.182 4.550 0.000 0.000 0.329 76 Y C -0.228 175.821 175.900 0.249 0.000 0.973 76 Y CA -1.151 57.042 58.100 0.155 0.000 1.162 76 Y CB 1.362 39.905 38.460 0.139 0.000 1.147 76 Y HN 0.675 nan 8.280 nan 0.000 0.456 77 R N 7.088 127.469 120.500 -0.199 0.000 2.255 77 R HA 0.553 4.893 4.340 0.000 0.000 0.326 77 R C -1.606 174.443 176.300 -0.418 0.000 0.986 77 R CA -0.348 55.592 56.100 -0.267 0.000 0.847 77 R CB 0.420 30.557 30.300 -0.272 0.000 1.111 77 R HN 0.605 nan 8.270 nan 0.000 0.452 78 F N 0.545 120.220 119.950 -0.458 0.000 2.675 78 F HA 0.667 5.194 4.527 0.000 0.000 0.324 78 F C -0.983 174.754 175.800 -0.106 0.000 1.106 78 F CA -1.165 56.636 58.000 -0.331 0.000 0.970 78 F CB 1.279 40.051 39.000 -0.380 0.000 1.385 78 F HN 0.393 nan 8.300 nan 0.000 0.489 79 S N 1.273 117.008 115.700 0.059 0.000 2.600 79 S HA 0.780 5.250 4.470 0.000 0.000 0.300 79 S C -1.183 173.486 174.600 0.115 0.000 1.087 79 S CA -0.803 57.399 58.200 0.004 0.000 0.965 79 S CB 1.658 64.914 63.200 0.094 0.000 1.089 79 S HN 0.662 nan 8.310 nan 0.000 0.496 80 I N 2.407 122.976 120.570 -0.001 0.000 2.353 80 I HA 0.321 4.491 4.170 0.000 0.000 0.293 80 I C 0.633 176.862 176.117 0.187 0.000 0.992 80 I CA -0.276 60.935 61.300 -0.148 0.000 1.268 80 I CB 1.326 39.212 38.000 -0.190 0.000 1.387 80 I HN 0.847 nan 8.210 nan 0.000 0.478 81 S N 6.577 122.474 115.700 0.329 0.000 2.423 81 S HA 0.021 4.492 4.470 0.000 0.000 0.302 81 S C 0.948 175.788 174.600 0.400 0.000 1.143 81 S CA -0.437 58.005 58.200 0.402 0.000 1.080 81 S CB -0.055 63.413 63.200 0.446 0.000 1.081 81 S HN 0.610 nan 8.310 nan 0.000 0.522 82 W N 7.038 128.382 121.300 0.074 0.000 2.302 82 W HA -0.054 4.606 4.660 0.000 0.000 0.320 82 W C -1.704 174.775 176.519 -0.068 0.000 1.241 82 W CA 1.195 58.396 57.345 -0.239 0.000 1.264 82 W CB -1.920 27.287 29.460 -0.421 0.000 1.154 82 W HN 0.606 nan 8.180 nan 0.000 0.483 83 P HA -0.128 nan 4.420 nan 0.000 0.225 83 P C 1.620 179.017 177.300 0.162 0.000 1.148 83 P CA 1.915 65.075 63.100 0.100 0.000 0.779 83 P CB -0.309 31.432 31.700 0.068 0.000 0.780 84 R N 0.084 120.735 120.500 0.252 0.000 2.200 84 R HA -0.017 4.323 4.340 0.000 0.000 0.208 84 R C 1.619 178.104 176.300 0.308 0.000 1.033 84 R CA 1.065 57.321 56.100 0.259 0.000 1.000 84 R CB -0.080 30.422 30.300 0.336 0.000 0.906 84 R HN 0.159 nan 8.270 nan 0.000 0.462 85 V N -2.697 117.433 119.914 0.359 0.000 3.263 85 V HA 0.292 4.413 4.120 0.000 0.000 0.248 85 V C 0.696 176.958 176.094 0.280 0.000 1.145 85 V CA 0.327 62.836 62.300 0.348 0.000 1.107 85 V CB 0.370 32.437 31.823 0.407 0.000 0.797 85 V HN -0.008 nan 8.190 nan 0.000 0.467 86 L N 0.994 122.388 121.223 0.285 0.000 2.514 86 L HA 0.440 4.780 4.340 0.000 0.000 0.257 86 L C -2.084 174.855 176.870 0.115 0.000 1.101 86 L CA -1.328 53.646 54.840 0.223 0.000 0.911 86 L CB 2.163 44.423 42.059 0.335 0.000 1.162 86 L HN 0.006 nan 8.230 nan 0.000 0.477 87 P HA -0.204 nan 4.420 nan 0.000 0.217 87 P C 0.893 178.169 177.300 -0.041 0.000 1.148 87 P CA 1.276 64.389 63.100 0.022 0.000 0.834 87 P CB 0.248 31.966 31.700 0.030 0.000 0.783 88 Q N -2.374 117.403 119.800 -0.040 0.000 2.247 88 Q HA 0.262 4.603 4.340 0.000 0.000 0.204 88 Q C 1.629 177.538 176.000 -0.151 0.000 0.872 88 Q CA 0.740 56.495 55.803 -0.081 0.000 0.951 88 Q CB -0.045 28.670 28.738 -0.039 0.000 1.099 88 Q HN 0.279 nan 8.270 nan 0.000 0.501 89 G N 0.887 109.570 108.800 -0.196 0.000 2.284 89 G HA2 -0.276 3.684 3.960 0.000 0.000 0.247 89 G HA3 -0.276 3.684 3.960 0.000 0.000 0.247 89 G C 0.453 175.412 174.900 0.099 0.000 1.012 89 G CA 0.809 45.703 45.100 -0.344 0.000 0.618 89 G HN 0.487 nan 8.290 nan 0.000 0.521 90 T N -1.837 112.756 114.554 0.066 0.000 2.853 90 T HA 0.692 5.042 4.350 0.000 0.000 0.311 90 T C 0.896 175.640 174.700 0.073 0.000 1.307 90 T CA 1.664 63.831 62.100 0.112 0.000 1.019 90 T CB 0.988 69.903 68.868 0.079 0.000 1.264 90 T HN 2.267 nan 8.240 nan 0.000 0.497 91 G N 2.382 111.228 108.800 0.076 0.000 2.650 91 G HA2 -0.180 3.780 3.960 0.000 0.000 0.264 91 G HA3 -0.180 3.780 3.960 0.000 0.000 0.264 91 G C 0.004 174.943 174.900 0.065 0.000 1.263 91 G CA 0.326 45.460 45.100 0.057 0.000 0.960 91 G HN 1.059 nan 8.290 nan 0.000 0.548 92 E N 0.609 120.843 120.200 0.055 0.000 2.585 92 E HA 0.315 4.665 4.350 0.000 0.000 0.252 92 E C 0.166 176.816 176.600 0.084 0.000 0.981 92 E CA -0.094 56.342 56.400 0.060 0.000 0.943 92 E CB 0.291 30.019 29.700 0.047 0.000 0.923 92 E HN 0.450 nan 8.360 nan 0.000 0.486 93 V N 5.391 125.359 119.914 0.090 0.000 2.406 93 V HA 0.039 4.159 4.120 0.000 0.000 0.272 93 V C 0.317 176.482 176.094 0.118 0.000 1.043 93 V CA -0.633 61.737 62.300 0.117 0.000 0.915 93 V CB 1.112 33.003 31.823 0.114 0.000 0.988 93 V HN 0.608 nan 8.190 nan 0.000 0.466 94 N N 4.173 122.959 118.700 0.142 0.000 2.482 94 N HA 0.140 4.880 4.740 0.000 0.000 0.242 94 N C 1.151 176.761 175.510 0.166 0.000 1.100 94 N CA -0.036 53.097 53.050 0.138 0.000 0.946 94 N CB 0.228 38.799 38.487 0.140 0.000 1.227 94 N HN 0.563 nan 8.380 nan 0.000 0.508 95 R N 2.949 123.532 120.500 0.139 0.000 2.152 95 R HA -0.118 4.222 4.340 0.000 0.000 0.232 95 R C 1.441 177.840 176.300 0.164 0.000 1.117 95 R CA 1.459 57.647 56.100 0.147 0.000 0.981 95 R CB -0.065 30.297 30.300 0.102 0.000 0.870 95 R HN 0.623 nan 8.270 nan 0.000 0.451 96 A N 0.065 122.977 122.820 0.152 0.000 1.933 96 A HA -0.082 4.238 4.320 0.000 0.000 0.218 96 A C 2.250 179.972 177.584 0.230 0.000 1.175 96 A CA 1.695 53.832 52.037 0.166 0.000 0.628 96 A CB -0.988 18.100 19.000 0.146 0.000 0.814 96 A HN 0.555 nan 8.150 nan 0.000 0.444 97 G N -0.253 108.699 108.800 0.254 0.000 2.404 97 G HA2 -0.122 3.838 3.960 0.000 0.000 0.215 97 G HA3 -0.122 3.838 3.960 0.000 0.000 0.215 97 G C 1.534 176.666 174.900 0.387 0.000 1.174 97 G CA 0.922 46.217 45.100 0.324 0.000 0.780 97 G HN 0.418 nan 8.290 nan 0.000 0.537 98 L N 0.570 122.036 121.223 0.406 0.000 2.127 98 L HA -0.079 4.261 4.340 0.000 0.000 0.211 98 L C 2.462 179.608 176.870 0.460 0.000 1.089 98 L CA 0.989 56.121 54.840 0.485 0.000 0.757 98 L CB -0.315 41.993 42.059 0.416 0.000 0.899 98 L HN 0.110 nan 8.230 nan 0.000 0.434 99 D N -0.859 119.723 120.400 0.303 0.000 2.117 99 D HA -0.248 4.392 4.640 0.000 0.000 0.197 99 D C 1.856 178.255 176.300 0.165 0.000 0.987 99 D CA 1.277 55.404 54.000 0.212 0.000 0.829 99 D CB -0.199 40.680 40.800 0.131 0.000 0.961 99 D HN 0.328 nan 8.370 nan 0.000 0.460 100 Y N 0.733 121.013 120.300 -0.033 0.000 2.114 100 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 100 Y C 2.023 177.801 175.900 -0.204 0.000 1.143 100 Y CA 1.539 59.496 58.100 -0.239 0.000 1.135 100 Y CB -0.763 37.449 38.460 -0.413 0.000 0.980 100 Y HN -0.045 nan 8.280 nan 0.000 0.499 101 Y N -0.418 119.853 120.300 -0.049 0.000 2.274 101 Y HA -0.227 4.323 4.550 0.000 0.000 0.290 101 Y C 2.824 178.619 175.900 -0.175 0.000 1.145 101 Y CA 1.715 59.708 58.100 -0.179 0.000 1.203 101 Y CB -0.917 37.583 38.460 0.066 0.000 0.984 101 Y HN 0.316 nan 8.280 nan 0.000 0.533 102 H N -0.527 118.593 119.070 0.084 0.000 2.357 102 H HA -0.083 4.473 4.556 0.000 0.000 0.301 102 H C 2.394 177.701 175.328 -0.035 0.000 1.082 102 H CA 1.524 57.604 56.048 0.053 0.000 1.342 102 H CB 0.004 29.810 29.762 0.074 0.000 1.389 102 H HN 0.269 nan 8.280 nan 0.000 0.511 103 R N 0.520 121.033 120.500 0.022 0.000 2.081 103 R HA -0.125 4.215 4.340 0.000 0.000 0.235 103 R C 2.349 178.560 176.300 -0.149 0.000 1.131 103 R CA 1.011 57.075 56.100 -0.061 0.000 0.960 103 R CB -0.196 30.055 30.300 -0.083 0.000 0.856 103 R HN 0.131 nan 8.270 nan 0.000 0.436 104 L N 0.380 121.423 121.223 -0.299 0.000 1.994 104 L HA -0.123 4.217 4.340 0.000 0.000 0.208 104 L C 2.068 178.798 176.870 -0.233 0.000 1.071 104 L CA 1.628 56.255 54.840 -0.355 0.000 0.745 104 L CB -0.568 41.127 42.059 -0.607 0.000 0.892 104 L HN -0.004 nan 8.230 nan 0.000 0.431 105 V N 0.209 120.016 119.914 -0.177 0.000 2.392 105 V HA -0.305 3.815 4.120 0.000 0.000 0.249 105 V C 2.316 178.395 176.094 -0.026 0.000 1.059 105 V CA 1.979 64.237 62.300 -0.069 0.000 1.051 105 V CB -0.914 30.908 31.823 -0.003 0.000 0.658 105 V HN 0.486 nan 8.190 nan 0.000 0.455 106 D N -0.446 119.946 120.400 -0.013 0.000 2.117 106 D HA -0.135 4.505 4.640 0.000 0.000 0.197 106 D C 2.306 178.595 176.300 -0.019 0.000 0.987 106 D CA 0.990 54.993 54.000 0.006 0.000 0.829 106 D CB -0.152 40.662 40.800 0.022 0.000 0.961 106 D HN 0.405 nan 8.370 nan 0.000 0.460 107 E N 0.521 120.691 120.200 -0.049 0.000 2.077 107 E HA -0.090 4.260 4.350 0.000 0.000 0.193 107 E C 2.541 179.110 176.600 -0.052 0.000 0.989 107 E CA 0.232 56.597 56.400 -0.057 0.000 0.800 107 E CB -0.260 29.388 29.700 -0.086 0.000 0.746 107 E HN 0.349 nan 8.360 nan 0.000 0.452 108 L N 0.189 121.378 121.223 -0.057 0.000 1.970 108 L HA -0.237 4.103 4.340 0.000 0.000 0.212 108 L C 2.544 179.411 176.870 -0.004 0.000 1.071 108 L CA 0.857 55.679 54.840 -0.029 0.000 0.751 108 L CB -0.585 41.479 42.059 0.007 0.000 0.889 108 L HN 0.137 nan 8.230 nan 0.000 0.432 109 L N 0.105 121.330 121.223 0.004 0.000 2.042 109 L HA -0.199 4.141 4.340 0.000 0.000 0.210 109 L C 2.731 179.605 176.870 0.006 0.000 1.076 109 L CA 2.033 56.880 54.840 0.012 0.000 0.749 109 L CB -1.135 40.936 42.059 0.019 0.000 0.893 109 L HN 0.213 nan 8.230 nan 0.000 0.432 110 A N -1.129 121.690 122.820 -0.002 0.000 2.070 110 A HA -0.138 4.182 4.320 0.000 0.000 0.220 110 A C 1.780 179.360 177.584 -0.007 0.000 1.159 110 A CA 1.491 53.525 52.037 -0.004 0.000 0.656 110 A CB -0.447 18.547 19.000 -0.009 0.000 0.800 110 A HN 0.556 nan 8.150 nan 0.000 0.453 111 N N -0.912 117.781 118.700 -0.011 0.000 2.238 111 N HA 0.196 4.936 4.740 0.000 0.000 0.222 111 N C 0.806 176.313 175.510 -0.004 0.000 1.133 111 N CA 0.700 53.742 53.050 -0.012 0.000 0.854 111 N CB 0.655 39.127 38.487 -0.025 0.000 1.041 111 N HN 0.538 nan 8.380 nan 0.000 0.510 112 G N 1.594 110.396 108.800 0.004 0.000 2.198 112 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 112 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 112 G C -0.041 174.871 174.900 0.020 0.000 1.025 112 G CA -0.033 45.074 45.100 0.012 0.000 0.769 112 G HN 0.351 nan 8.290 nan 0.000 0.507 113 I N 0.510 121.094 120.570 0.023 0.000 2.339 113 I HA 0.293 4.463 4.170 0.000 0.000 0.290 113 I C 0.594 176.750 176.117 0.065 0.000 0.994 113 I CA -0.683 60.644 61.300 0.046 0.000 1.191 113 I CB 1.598 39.621 38.000 0.040 0.000 1.343 113 I HN 0.225 nan 8.210 nan 0.000 0.458 114 E N 8.641 128.881 120.200 0.068 0.000 2.257 114 E HA 0.242 4.593 4.350 0.000 0.000 0.278 114 E C -2.372 174.280 176.600 0.088 0.000 1.049 114 E CA -1.697 54.730 56.400 0.045 0.000 0.876 114 E CB 0.846 30.550 29.700 0.006 0.000 1.035 114 E HN 0.247 nan 8.360 nan 0.000 0.419 115 P HA 0.081 nan 4.420 nan 0.000 0.276 115 P C -1.253 175.998 177.300 -0.081 0.000 1.235 115 P CA -0.016 63.176 63.100 0.152 0.000 0.772 115 P CB 0.290 32.082 31.700 0.154 0.000 0.871 116 F N 3.859 123.670 119.950 -0.231 0.000 2.443 116 F HA 0.311 4.838 4.527 0.000 0.000 0.369 116 F C -0.343 175.044 175.800 -0.688 0.000 1.090 116 F CA -0.985 56.764 58.000 -0.417 0.000 1.129 116 F CB 0.319 39.117 39.000 -0.337 0.000 1.367 116 F HN 0.262 nan 8.300 nan 0.000 0.465 117 C N 3.667 122.512 119.300 -0.759 0.000 2.514 117 C HA 0.625 5.085 4.460 0.000 0.000 0.392 117 C C 0.319 175.054 174.990 -0.424 0.000 1.294 117 C CA 0.151 58.567 59.018 -1.002 0.000 1.957 117 C CB -0.407 26.552 27.740 -1.302 0.000 2.541 117 C HN 0.827 nan 8.230 nan 0.000 0.569 118 T N 7.990 122.338 114.554 -0.343 0.000 2.788 118 T HA 0.263 4.614 4.350 0.000 0.000 0.296 118 T C 1.239 175.950 174.700 0.018 0.000 1.009 118 T CA -0.358 61.718 62.100 -0.040 0.000 0.949 118 T CB 1.064 69.945 68.868 0.022 0.000 0.946 118 T HN 0.632 nan 8.240 nan 0.000 0.453 119 L N 1.927 123.213 121.223 0.106 0.000 1.994 119 L HA 0.013 4.353 4.340 0.000 0.000 0.208 119 L C 0.455 177.539 176.870 0.356 0.000 1.071 119 L CA 1.382 56.286 54.840 0.107 0.000 0.745 119 L CB -0.109 41.916 42.059 -0.056 0.000 0.892 119 L HN 0.585 nan 8.230 nan 0.000 0.431 120 Y N -0.982 119.423 120.300 0.175 0.000 2.326 120 Y HA 0.293 4.843 4.550 0.000 0.000 0.331 120 Y C -0.380 175.674 175.900 0.257 0.000 0.962 120 Y CA -0.903 57.373 58.100 0.294 0.000 1.167 120 Y CB 0.868 39.450 38.460 0.204 0.000 1.148 120 Y HN 0.011 nan 8.280 nan 0.000 0.463 121 H N 6.535 125.428 119.070 -0.295 0.000 2.471 121 H HA 0.198 4.754 4.556 0.000 0.000 0.234 121 H C -0.810 174.190 175.328 -0.546 0.000 1.388 121 H CA -0.341 55.443 56.048 -0.441 0.000 1.198 121 H CB -0.042 29.538 29.762 -0.303 0.000 1.714 121 H HN 0.860 nan 8.280 nan 0.000 0.536 122 W N -0.227 120.691 121.300 -0.636 0.000 1.635 122 W HA -0.261 4.399 4.660 0.000 0.000 0.241 122 W C -0.054 176.468 176.519 0.005 0.000 0.979 122 W CA 0.998 58.179 57.345 -0.273 0.000 0.421 122 W CB -2.261 27.115 29.460 -0.140 0.000 1.984 122 W HN 0.592 nan 8.180 nan 0.000 1.327 123 D N 1.164 121.632 120.400 0.114 0.000 2.934 123 D HA 0.379 5.020 4.640 0.000 0.000 0.237 123 D C 0.358 176.851 176.300 0.322 0.000 1.158 123 D CA -0.240 53.928 54.000 0.279 0.000 0.971 123 D CB -0.552 40.408 40.800 0.267 0.000 1.123 123 D HN 0.065 nan 8.370 nan 0.000 0.467 124 L N 0.640 122.136 121.223 0.454 0.000 2.499 124 L HA 0.266 4.607 4.340 0.000 0.000 0.273 124 L C -2.390 174.454 176.870 -0.043 0.000 1.195 124 L CA -1.528 53.517 54.840 0.342 0.000 0.882 124 L CB 0.304 42.578 42.059 0.358 0.000 1.133 124 L HN -0.002 nan 8.230 nan 0.000 0.483 125 P HA 0.009 nan 4.420 nan 0.000 0.264 125 P C -0.243 176.911 177.300 -0.242 0.000 1.193 125 P CA 0.049 62.948 63.100 -0.335 0.000 0.763 125 P CB 0.711 32.048 31.700 -0.604 0.000 0.810 126 Q N 4.935 124.656 119.800 -0.132 0.000 2.197 126 Q HA -0.229 4.111 4.340 0.000 0.000 0.207 126 Q C 1.912 177.839 176.000 -0.122 0.000 0.984 126 Q CA 2.404 58.148 55.803 -0.097 0.000 0.869 126 Q CB -1.094 27.620 28.738 -0.040 0.000 0.906 126 Q HN 0.513 nan 8.270 nan 0.000 0.426 127 A N -0.030 122.705 122.820 -0.141 0.000 1.908 127 A HA -0.168 4.153 4.320 0.000 0.000 0.218 127 A C 2.068 179.551 177.584 -0.167 0.000 1.181 127 A CA 1.613 53.569 52.037 -0.134 0.000 0.627 127 A CB -0.732 18.189 19.000 -0.131 0.000 0.818 127 A HN 0.464 nan 8.150 nan 0.000 0.445 128 L N -1.377 119.694 121.223 -0.253 0.000 2.156 128 L HA -0.153 4.187 4.340 0.000 0.000 0.208 128 L C 2.767 179.494 176.870 -0.238 0.000 1.095 128 L CA 1.390 56.056 54.840 -0.289 0.000 0.770 128 L CB -0.428 41.346 42.059 -0.474 0.000 0.914 128 L HN 0.447 nan 8.230 nan 0.000 0.439 129 Q N 0.516 120.192 119.800 -0.207 0.000 2.167 129 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 129 Q C 1.639 177.578 176.000 -0.101 0.000 0.970 129 Q CA 1.608 57.325 55.803 -0.143 0.000 0.855 129 Q CB -0.115 28.558 28.738 -0.108 0.000 0.911 129 Q HN 0.376 nan 8.270 nan 0.000 0.438 130 D N -0.035 120.308 120.400 -0.095 0.000 2.263 130 D HA -0.138 4.503 4.640 0.000 0.000 0.208 130 D C 0.901 177.162 176.300 -0.066 0.000 0.971 130 D CA 0.897 54.856 54.000 -0.067 0.000 0.867 130 D CB 0.035 40.799 40.800 -0.060 0.000 0.929 130 D HN 0.508 nan 8.370 nan 0.000 0.492 131 Q N -0.798 118.950 119.800 -0.087 0.000 2.320 131 Q HA 0.298 4.639 4.340 0.000 0.000 0.201 131 Q C 0.986 176.943 176.000 -0.073 0.000 0.910 131 Q CA 0.309 56.066 55.803 -0.077 0.000 0.946 131 Q CB 1.001 29.683 28.738 -0.092 0.000 1.062 131 Q HN 0.287 nan 8.270 nan 0.000 0.503 132 G N -0.643 108.115 108.800 -0.071 0.000 2.231 132 G HA2 -0.173 3.787 3.960 0.000 0.000 0.206 132 G HA3 -0.173 3.787 3.960 0.000 0.000 0.206 132 G C 0.610 175.475 174.900 -0.058 0.000 0.996 132 G CA -0.378 44.692 45.100 -0.049 0.000 0.645 132 G HN 0.701 nan 8.290 nan 0.000 0.498 133 G N -0.429 108.296 108.800 -0.126 0.000 2.564 133 G HA2 -0.297 3.663 3.960 0.000 0.000 0.273 133 G HA3 -0.297 3.663 3.960 0.000 0.000 0.273 133 G C 0.770 175.564 174.900 -0.177 0.000 1.242 133 G CA 0.834 45.819 45.100 -0.193 0.000 0.951 133 G HN 1.063 nan 8.290 nan 0.000 0.564 134 W N 1.576 122.873 121.300 -0.005 0.000 2.848 134 W HA 0.270 4.931 4.660 0.000 0.000 0.241 134 W C 2.487 179.088 176.519 0.137 0.000 1.289 134 W CA 0.554 57.918 57.345 0.031 0.000 1.396 134 W CB -0.159 29.279 29.460 -0.038 0.000 1.138 134 W HN 0.728 nan 8.180 nan 0.000 0.677 135 G N -0.896 108.051 108.800 0.244 0.000 2.623 135 G HA2 -0.082 3.878 3.960 0.000 0.000 0.214 135 G HA3 -0.082 3.878 3.960 0.000 0.000 0.214 135 G C 0.536 175.594 174.900 0.264 0.000 1.138 135 G CA 0.236 45.474 45.100 0.229 0.000 0.794 135 G HN 0.067 nan 8.290 nan 0.000 0.535 136 S N -0.758 115.003 115.700 0.103 0.000 2.525 136 S HA 0.404 4.875 4.470 0.000 0.000 0.290 136 S C 1.312 175.776 174.600 -0.226 0.000 1.152 136 S CA -0.713 57.463 58.200 -0.039 0.000 1.072 136 S CB 1.320 64.485 63.200 -0.058 0.000 1.027 136 S HN 0.288 nan 8.310 nan 0.000 0.500 137 R N 3.028 123.326 120.500 -0.338 0.000 2.237 137 R HA 0.058 4.398 4.340 0.000 0.000 0.219 137 R C 1.577 177.780 176.300 -0.161 0.000 1.080 137 R CA 0.968 56.841 56.100 -0.378 0.000 0.995 137 R CB -0.338 29.808 30.300 -0.258 0.000 0.875 137 R HN 0.695 nan 8.270 nan 0.000 0.462 138 I N 0.285 120.783 120.570 -0.120 0.000 2.286 138 I HA -0.258 3.912 4.170 0.000 0.000 0.248 138 I C 1.759 177.833 176.117 -0.072 0.000 1.115 138 I CA 1.372 62.627 61.300 -0.074 0.000 1.392 138 I CB -0.423 37.533 38.000 -0.073 0.000 1.065 138 I HN 0.127 nan 8.210 nan 0.000 0.418 139 T N 1.222 115.690 114.554 -0.143 0.000 2.881 139 T HA -0.068 4.282 4.350 0.000 0.000 0.270 139 T C 1.873 176.552 174.700 -0.034 0.000 1.068 139 T CA 1.086 63.051 62.100 -0.226 0.000 1.131 139 T CB -0.228 68.289 68.868 -0.585 0.000 0.871 139 T HN 0.292 nan 8.240 nan 0.000 0.479 140 I N 1.435 122.041 120.570 0.060 0.000 2.226 140 I HA -0.170 4.000 4.170 0.000 0.000 0.245 140 I C 2.232 178.486 176.117 0.228 0.000 1.100 140 I CA 1.135 62.571 61.300 0.226 0.000 1.374 140 I CB -0.406 37.672 38.000 0.130 0.000 1.057 140 I HN 0.140 nan 8.210 nan 0.000 0.413 141 D N 1.386 121.862 120.400 0.127 0.000 2.097 141 D HA -0.135 4.505 4.640 0.000 0.000 0.197 141 D C 2.314 178.709 176.300 0.158 0.000 0.984 141 D CA 1.606 55.674 54.000 0.112 0.000 0.826 141 D CB -0.304 40.532 40.800 0.059 0.000 0.973 141 D HN 0.327 nan 8.370 nan 0.000 0.460 142 A N 0.552 123.486 122.820 0.190 0.000 1.908 142 A HA -0.204 4.116 4.320 0.000 0.000 0.218 142 A C 2.122 179.988 177.584 0.471 0.000 1.181 142 A CA 1.190 53.416 52.037 0.314 0.000 0.627 142 A CB -1.051 18.112 19.000 0.271 0.000 0.818 142 A HN 0.251 nan 8.150 nan 0.000 0.445 143 F N 0.705 120.850 119.950 0.325 0.000 2.186 143 F HA 0.022 4.550 4.527 0.000 0.000 0.299 143 F C 2.486 178.282 175.800 -0.006 0.000 1.090 143 F CA 0.977 59.038 58.000 0.102 0.000 1.307 143 F CB -0.298 38.899 39.000 0.329 0.000 1.019 143 F HN 0.246 nan 8.300 nan 0.000 0.489 144 A N -0.191 122.700 122.820 0.119 0.000 1.933 144 A HA -0.232 4.088 4.320 0.000 0.000 0.218 144 A C 2.227 179.721 177.584 -0.150 0.000 1.175 144 A CA 1.799 53.822 52.037 -0.024 0.000 0.628 144 A CB -0.938 18.107 19.000 0.074 0.000 0.814 144 A HN 0.557 nan 8.150 nan 0.000 0.444 145 E N -1.574 118.594 120.200 -0.054 0.000 2.072 145 E HA -0.229 4.121 4.350 0.000 0.000 0.191 145 E C 1.879 178.401 176.600 -0.130 0.000 0.985 145 E CA 1.375 57.748 56.400 -0.046 0.000 0.801 145 E CB -0.349 29.386 29.700 0.059 0.000 0.750 145 E HN 0.674 nan 8.360 nan 0.000 0.452 146 Y N 1.045 121.129 120.300 -0.361 0.000 2.145 146 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 146 Y C 2.018 177.451 175.900 -0.777 0.000 1.145 146 Y CA 1.674 59.417 58.100 -0.594 0.000 1.148 146 Y CB -0.908 36.863 38.460 -1.148 0.000 0.981 146 Y HN 0.116 nan 8.280 nan 0.000 0.507 147 A N 0.312 122.394 122.820 -1.231 0.000 1.883 147 A HA -0.265 4.055 4.320 0.000 0.000 0.217 147 A C 2.306 179.055 177.584 -1.391 0.000 1.186 147 A CA 1.973 53.070 52.037 -1.567 0.000 0.624 147 A CB -1.097 17.103 19.000 -1.334 0.000 0.822 147 A HN 0.655 nan 8.150 nan 0.000 0.444 148 E N -0.633 119.129 120.200 -0.729 0.000 2.085 148 E HA -0.226 4.124 4.350 0.000 0.000 0.194 148 E C 1.910 178.329 176.600 -0.302 0.000 0.994 148 E CA 1.437 57.617 56.400 -0.367 0.000 0.801 148 E CB -0.224 29.371 29.700 -0.174 0.000 0.743 148 E HN 0.469 nan 8.360 nan 0.000 0.453 149 L N 0.517 121.558 121.223 -0.303 0.000 1.989 149 L HA -0.212 4.128 4.340 0.000 0.000 0.211 149 L C 2.208 178.975 176.870 -0.172 0.000 1.071 149 L CA 1.868 56.612 54.840 -0.161 0.000 0.749 149 L CB -0.455 41.559 42.059 -0.076 0.000 0.890 149 L HN 0.222 nan 8.230 nan 0.000 0.431 150 M N -1.215 118.160 119.600 -0.375 0.000 2.159 150 M HA -0.156 4.324 4.480 0.000 0.000 0.263 150 M C 2.339 178.564 176.300 -0.125 0.000 1.063 150 M CA 1.409 56.559 55.300 -0.250 0.000 1.110 150 M CB -1.439 30.901 32.600 -0.433 0.000 1.374 150 M HN 0.194 nan 8.290 nan 0.000 0.411 151 F N 1.140 120.824 119.950 -0.444 0.000 2.171 151 F HA -0.136 4.392 4.527 0.000 0.000 0.300 151 F C 2.333 178.006 175.800 -0.213 0.000 1.090 151 F CA 1.040 58.739 58.000 -0.502 0.000 1.293 151 F CB -1.127 37.562 39.000 -0.520 0.000 1.013 151 F HN 0.221 nan 8.300 nan 0.000 0.486 152 K N -0.350 120.077 120.400 0.045 0.000 2.116 152 K HA -0.098 4.222 4.320 0.000 0.000 0.203 152 K C 1.992 178.653 176.600 0.103 0.000 1.052 152 K CA 0.893 57.207 56.287 0.045 0.000 0.952 152 K CB -0.024 32.488 32.500 0.019 0.000 0.729 152 K HN 0.130 nan 8.250 nan 0.000 0.446 153 E N 0.897 121.178 120.200 0.134 0.000 2.008 153 E HA -0.082 4.269 4.350 0.000 0.000 0.191 153 E C 1.941 178.696 176.600 0.258 0.000 0.986 153 E CA 1.140 57.684 56.400 0.240 0.000 0.807 153 E CB 0.007 29.864 29.700 0.262 0.000 0.766 153 E HN 0.234 nan 8.360 nan 0.000 0.450 154 L N 0.111 121.465 121.223 0.217 0.000 2.607 154 L HA 0.211 4.551 4.340 0.000 0.000 0.228 154 L C 2.138 179.247 176.870 0.398 0.000 1.123 154 L CA 0.202 55.175 54.840 0.223 0.000 0.890 154 L CB -0.051 42.114 42.059 0.176 0.000 1.103 154 L HN 0.130 nan 8.230 nan 0.000 0.468 155 G N 0.505 109.550 108.800 0.408 0.000 2.485 155 G HA2 -0.225 3.735 3.960 0.000 0.000 0.221 155 G HA3 -0.225 3.735 3.960 0.000 0.000 0.221 155 G C 1.507 176.537 174.900 0.217 0.000 1.115 155 G CA 0.838 46.153 45.100 0.357 0.000 0.751 155 G HN 0.485 nan 8.290 nan 0.000 0.567 156 G N -0.041 108.855 108.800 0.159 0.000 2.623 156 G HA2 0.049 4.009 3.960 0.000 0.000 0.214 156 G HA3 0.049 4.009 3.960 0.000 0.000 0.214 156 G C 1.698 176.661 174.900 0.104 0.000 1.138 156 G CA 0.689 45.851 45.100 0.102 0.000 0.794 156 G HN 0.508 nan 8.290 nan 0.000 0.535 157 K N -0.739 119.738 120.400 0.128 0.000 2.350 157 K HA 0.320 4.640 4.320 0.000 0.000 0.196 157 K C 0.275 176.908 176.600 0.056 0.000 1.084 157 K CA 0.009 56.348 56.287 0.087 0.000 0.967 157 K CB 0.787 33.338 32.500 0.086 0.000 0.950 157 K HN 0.193 nan 8.250 nan 0.000 0.512 158 I N 2.355 122.973 120.570 0.080 0.000 2.336 158 I HA 0.134 4.304 4.170 0.000 0.000 0.292 158 I C 0.403 176.558 176.117 0.063 0.000 0.991 158 I CA -0.383 60.865 61.300 -0.086 0.000 1.227 158 I CB 1.289 39.008 38.000 -0.467 0.000 1.366 158 I HN -0.094 nan 8.210 nan 0.000 0.466 159 K N 5.311 125.669 120.400 -0.070 0.000 2.438 159 K HA 0.266 4.587 4.320 0.000 0.000 0.205 159 K C -0.346 176.196 176.600 -0.095 0.000 1.033 159 K CA 0.026 56.345 56.287 0.054 0.000 1.089 159 K CB 0.694 33.207 32.500 0.022 0.000 0.857 159 K HN 0.530 nan 8.250 nan 0.000 0.522 160 Q N 0.054 119.583 119.800 -0.451 0.000 2.337 160 Q HA 0.251 4.591 4.340 0.000 0.000 0.264 160 Q C -1.248 174.294 176.000 -0.763 0.000 1.007 160 Q CA -0.210 55.107 55.803 -0.811 0.000 0.727 160 Q CB 1.304 29.061 28.738 -1.634 0.000 1.256 160 Q HN 0.026 nan 8.270 nan 0.000 0.467 161 W N 3.105 124.268 121.300 -0.229 0.000 2.736 161 W HA 0.641 5.301 4.660 0.000 0.000 0.335 161 W C -0.128 176.462 176.519 0.117 0.000 1.059 161 W CA -0.405 56.900 57.345 -0.067 0.000 1.226 161 W CB 1.447 30.849 29.460 -0.097 0.000 1.416 161 W HN 0.370 nan 8.180 nan 0.000 0.505 162 I N 2.773 123.575 120.570 0.388 0.000 2.447 162 I HA 0.153 4.324 4.170 0.000 0.000 0.287 162 I C 1.211 177.472 176.117 0.240 0.000 1.023 162 I CA -0.472 61.023 61.300 0.325 0.000 1.083 162 I CB 2.300 40.506 38.000 0.343 0.000 1.245 162 I HN 0.646 nan 8.210 nan 0.000 0.434 163 T N 3.247 117.929 114.554 0.214 0.000 2.643 163 T HA 0.061 4.411 4.350 0.000 0.000 0.256 163 T C 0.352 174.973 174.700 -0.132 0.000 1.061 163 T CA 1.132 63.319 62.100 0.145 0.000 1.163 163 T CB -0.099 68.996 68.868 0.379 0.000 0.865 163 T HN 0.215 nan 8.240 nan 0.000 0.407 164 F N 1.712 121.744 119.950 0.137 0.000 2.520 164 F HA 0.575 5.102 4.527 0.000 0.000 0.322 164 F C -0.059 175.759 175.800 0.029 0.000 1.103 164 F CA -1.441 56.610 58.000 0.086 0.000 0.926 164 F CB 1.610 40.539 39.000 -0.118 0.000 1.154 164 F HN 0.161 nan 8.300 nan 0.000 0.453 165 N N 1.687 120.498 118.700 0.185 0.000 2.424 165 N HA 0.274 5.014 4.740 0.000 0.000 0.271 165 N C -1.236 174.331 175.510 0.095 0.000 0.985 165 N CA -0.242 52.801 53.050 -0.012 0.000 0.921 165 N CB 0.549 38.827 38.487 -0.348 0.000 1.149 165 N HN 0.658 nan 8.380 nan 0.000 0.492 166 E N 1.600 121.842 120.200 0.071 0.000 2.291 166 E HA -0.175 4.175 4.350 0.000 0.000 0.181 166 E C -1.936 174.679 176.600 0.025 0.000 1.480 166 E CA -0.181 56.288 56.400 0.114 0.000 0.674 166 E CB -0.684 29.183 29.700 0.278 0.000 1.108 166 E HN 0.645 nan 8.360 nan 0.000 0.357 167 P HA -0.209 nan 4.420 nan 0.000 0.216 167 P C 1.159 178.209 177.300 -0.418 0.000 1.150 167 P CA 1.326 64.093 63.100 -0.555 0.000 0.843 167 P CB -0.015 30.899 31.700 -1.311 0.000 0.787 168 W N -0.438 120.648 121.300 -0.357 0.000 2.358 168 W HA -0.229 4.432 4.660 0.000 0.000 0.303 168 W C 2.123 178.501 176.519 -0.235 0.000 1.208 168 W CA 1.325 58.608 57.345 -0.103 0.000 1.274 168 W CB -0.967 28.394 29.460 -0.165 0.000 1.138 168 W HN -0.064 nan 8.180 nan 0.000 0.515 169 C N 1.000 120.199 119.300 -0.169 0.000 2.432 169 C HA -0.232 4.228 4.460 0.000 0.000 0.277 169 C C 2.878 177.346 174.990 -0.870 0.000 1.249 169 C CA 1.777 60.461 59.018 -0.556 0.000 1.725 169 C CB -1.487 25.910 27.740 -0.571 0.000 2.028 169 C HN 0.575 nan 8.230 nan 0.000 0.477 170 M N 0.397 119.496 119.600 -0.835 0.000 2.394 170 M HA 0.092 4.572 4.480 0.000 0.000 0.264 170 M C 1.823 177.815 176.300 -0.514 0.000 1.073 170 M CA 2.025 56.912 55.300 -0.689 0.000 1.111 170 M CB -0.393 31.992 32.600 -0.358 0.000 1.401 170 M HN 0.236 nan 8.290 nan 0.000 0.448 171 A N 0.619 123.101 122.820 -0.563 0.000 1.941 171 A HA 0.260 4.580 4.320 0.000 0.000 0.214 171 A C 1.619 178.750 177.584 -0.755 0.000 1.368 171 A CA 0.338 52.013 52.037 -0.603 0.000 0.651 171 A CB -0.844 17.829 19.000 -0.544 0.000 1.064 171 A HN 0.422 nan 8.150 nan 0.000 0.492 172 F N -0.404 119.008 119.950 -0.897 0.000 2.128 172 F HA -0.011 4.516 4.527 0.000 0.000 0.295 172 F C 2.054 177.322 175.800 -0.885 0.000 1.100 172 F CA 1.264 58.691 58.000 -0.955 0.000 1.260 172 F CB -0.395 37.681 39.000 -1.539 0.000 1.009 172 F HN 0.233 nan 8.300 nan 0.000 0.476 173 L N -0.709 119.860 121.223 -1.089 0.000 2.201 173 L HA -0.130 4.210 4.340 0.000 0.000 0.212 173 L C 2.087 178.651 176.870 -0.510 0.000 1.105 173 L CA 1.598 55.983 54.840 -0.758 0.000 0.775 173 L CB -0.747 40.826 42.059 -0.810 0.000 0.913 173 L HN -0.019 nan 8.230 nan 0.000 0.440 174 S N -0.693 114.703 115.700 -0.507 0.000 2.427 174 S HA 0.084 4.554 4.470 0.000 0.000 0.224 174 S C 1.477 175.900 174.600 -0.294 0.000 1.047 174 S CA 0.739 58.706 58.200 -0.387 0.000 0.953 174 S CB -0.108 62.851 63.200 -0.402 0.000 0.824 174 S HN 0.530 nan 8.310 nan 0.000 0.502 175 N N -0.395 118.130 118.700 -0.292 0.000 2.220 175 N HA 0.154 4.895 4.740 0.000 0.000 0.195 175 N C 0.683 176.133 175.510 -0.100 0.000 1.123 175 N CA 0.262 53.191 53.050 -0.201 0.000 0.874 175 N CB 0.466 38.815 38.487 -0.230 0.000 0.995 175 N HN 0.371 nan 8.380 nan 0.000 0.498 176 Y N 0.964 121.111 120.300 -0.256 0.000 2.594 176 Y HA 0.327 4.878 4.550 0.000 0.000 0.283 176 Y C 1.650 177.509 175.900 -0.068 0.000 1.140 176 Y CA 0.406 58.424 58.100 -0.136 0.000 1.261 176 Y CB -0.188 38.250 38.460 -0.037 0.000 1.358 176 Y HN -0.200 nan 8.280 nan 0.000 0.513 177 L N -0.399 120.645 121.223 -0.298 0.000 2.477 177 L HA 0.285 4.625 4.340 0.000 0.000 0.220 177 L C 1.643 178.409 176.870 -0.173 0.000 1.106 177 L CA 0.704 55.350 54.840 -0.324 0.000 0.851 177 L CB -0.405 41.505 42.059 -0.249 0.000 0.994 177 L HN 0.431 nan 8.230 nan 0.000 0.462 178 G N 0.364 109.077 108.800 -0.145 0.000 2.203 178 G HA2 -0.262 3.698 3.960 0.000 0.000 0.263 178 G HA3 -0.262 3.698 3.960 0.000 0.000 0.263 178 G C 0.725 175.630 174.900 0.008 0.000 1.012 178 G CA 0.526 45.585 45.100 -0.068 0.000 0.749 178 G HN 0.198 nan 8.290 nan 0.000 0.512 179 V N -0.923 118.967 119.914 -0.039 0.000 2.725 179 V HA 0.154 4.274 4.120 0.000 0.000 0.247 179 V C 1.302 177.518 176.094 0.204 0.000 1.058 179 V CA 1.485 63.840 62.300 0.092 0.000 1.080 179 V CB -0.193 31.631 31.823 0.001 0.000 0.713 179 V HN 0.644 nan 8.190 nan 0.000 0.465 180 H N -1.151 117.738 119.070 -0.302 0.000 2.710 180 H HA 0.664 5.221 4.556 0.000 0.000 0.361 180 H C 0.154 174.730 175.328 -1.253 0.000 1.175 180 H CA -0.628 55.028 56.048 -0.653 0.000 1.206 180 H CB 1.711 31.254 29.762 -0.365 0.000 1.750 180 H HN 0.341 nan 8.280 nan 0.000 0.553 181 A N 2.182 123.798 122.820 -2.006 0.000 2.531 181 A HA 0.043 4.363 4.320 0.000 0.000 0.236 181 A C -1.694 175.466 177.584 -0.706 0.000 1.062 181 A CA -0.871 50.198 52.037 -1.613 0.000 0.760 181 A CB -0.084 17.800 19.000 -1.860 0.000 0.995 181 A HN 0.565 nan 8.150 nan 0.000 0.501 182 P HA 0.079 nan 4.420 nan 0.000 0.223 182 P C 0.769 177.967 177.300 -0.171 0.000 1.151 182 P CA 1.560 64.498 63.100 -0.272 0.000 0.787 182 P CB 0.198 31.821 31.700 -0.129 0.000 0.788 183 G N -1.295 107.371 108.800 -0.223 0.000 2.288 183 G HA2 -0.152 3.808 3.960 0.000 0.000 0.205 183 G HA3 -0.152 3.808 3.960 0.000 0.000 0.205 183 G C -0.267 174.624 174.900 -0.016 0.000 1.071 183 G CA -0.690 44.394 45.100 -0.027 0.000 0.788 183 G HN 0.185 nan 8.290 nan 0.000 0.491 184 N N 0.145 118.803 118.700 -0.071 0.000 2.482 184 N HA 0.576 5.316 4.740 0.000 0.000 0.279 184 N C 0.081 175.565 175.510 -0.044 0.000 1.182 184 N CA -0.175 52.846 53.050 -0.047 0.000 0.969 184 N CB 1.049 39.503 38.487 -0.056 0.000 1.201 184 N HN 0.297 nan 8.380 nan 0.000 0.523 185 K N 0.985 121.377 120.400 -0.012 0.000 2.687 185 K HA 0.224 4.544 4.320 0.000 0.000 0.197 185 K C -1.452 175.193 176.600 0.076 0.000 1.049 185 K CA -0.430 55.866 56.287 0.014 0.000 1.030 185 K CB 0.637 33.131 32.500 -0.010 0.000 1.261 185 K HN 0.391 nan 8.250 nan 0.000 0.565 186 D N 2.662 123.125 120.400 0.105 0.000 2.613 186 D HA 0.104 4.744 4.640 0.000 0.000 0.230 186 D C 0.449 176.746 176.300 -0.006 0.000 1.365 186 D CA -0.498 53.545 54.000 0.071 0.000 0.976 186 D CB 1.408 42.215 40.800 0.012 0.000 1.415 186 D HN 0.237 nan 8.370 nan 0.000 0.589 187 L N 2.729 123.890 121.223 -0.103 0.000 2.012 187 L HA -0.206 4.134 4.340 0.000 0.000 0.210 187 L C 2.057 178.600 176.870 -0.545 0.000 1.073 187 L CA 1.524 56.015 54.840 -0.582 0.000 0.748 187 L CB 0.052 41.502 42.059 -1.014 0.000 0.891 187 L HN 0.474 nan 8.230 nan 0.000 0.431 188 Q N -0.166 119.458 119.800 -0.294 0.000 2.096 188 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 188 Q C 1.959 177.842 176.000 -0.194 0.000 0.982 188 Q CA 1.921 57.652 55.803 -0.120 0.000 0.850 188 Q CB -0.519 28.300 28.738 0.135 0.000 0.901 188 Q HN 0.438 nan 8.270 nan 0.000 0.422 189 L N 0.087 121.212 121.223 -0.163 0.000 2.046 189 L HA -0.033 4.307 4.340 0.000 0.000 0.208 189 L C 2.048 178.743 176.870 -0.292 0.000 1.077 189 L CA 2.312 57.053 54.840 -0.164 0.000 0.747 189 L CB -1.214 40.782 42.059 -0.105 0.000 0.896 189 L HN 0.238 nan 8.230 nan 0.000 0.432 190 A N -0.362 122.196 122.820 -0.436 0.000 1.933 190 A HA -0.167 4.153 4.320 0.000 0.000 0.218 190 A C 2.270 179.318 177.584 -0.893 0.000 1.175 190 A CA 2.050 53.625 52.037 -0.770 0.000 0.628 190 A CB -0.827 17.543 19.000 -1.050 0.000 0.814 190 A HN 0.535 nan 8.150 nan 0.000 0.444 191 I N -0.354 119.800 120.570 -0.693 0.000 2.439 191 I HA -0.175 3.995 4.170 0.000 0.000 0.251 191 I C 1.677 177.633 176.117 -0.268 0.000 1.139 191 I CA 1.086 62.104 61.300 -0.471 0.000 1.438 191 I CB -0.417 37.307 38.000 -0.460 0.000 1.085 191 I HN 0.224 nan 8.210 nan 0.000 0.427 192 D N 0.766 120.990 120.400 -0.293 0.000 2.097 192 D HA -0.128 4.512 4.640 0.000 0.000 0.197 192 D C 2.401 178.439 176.300 -0.437 0.000 0.984 192 D CA 1.143 54.938 54.000 -0.342 0.000 0.826 192 D CB -0.374 40.283 40.800 -0.238 0.000 0.973 192 D HN 0.095 nan 8.370 nan 0.000 0.460 193 V N 1.011 120.756 119.914 -0.281 0.000 2.332 193 V HA -0.239 3.881 4.120 0.000 0.000 0.248 193 V C 2.491 178.439 176.094 -0.243 0.000 1.055 193 V CA 1.785 63.971 62.300 -0.190 0.000 1.038 193 V CB -0.600 31.088 31.823 -0.224 0.000 0.651 193 V HN 0.139 nan 8.190 nan 0.000 0.450 194 S N -1.079 114.506 115.700 -0.192 0.000 2.370 194 S HA -0.274 4.196 4.470 0.000 0.000 0.226 194 S C 1.956 176.634 174.600 0.130 0.000 1.033 194 S CA 1.983 60.237 58.200 0.090 0.000 1.011 194 S CB -0.443 62.956 63.200 0.333 0.000 0.852 194 S HN 0.814 nan 8.310 nan 0.000 0.457 195 H N 0.854 119.910 119.070 -0.022 0.000 2.326 195 H HA -0.003 4.553 4.556 0.000 0.000 0.301 195 H C 1.899 177.251 175.328 0.039 0.000 1.081 195 H CA 1.951 58.020 56.048 0.036 0.000 1.334 195 H CB -0.463 29.295 29.762 -0.007 0.000 1.385 195 H HN 0.605 nan 8.280 nan 0.000 0.504 196 H N -0.689 118.350 119.070 -0.051 0.000 2.387 196 H HA -0.079 4.477 4.556 0.000 0.000 0.299 196 H C 2.188 177.428 175.328 -0.146 0.000 1.090 196 H CA 1.039 57.056 56.048 -0.051 0.000 1.332 196 H CB 0.091 29.954 29.762 0.167 0.000 1.386 196 H HN 0.403 nan 8.280 nan 0.000 0.516 197 L N -0.560 120.444 121.223 -0.364 0.000 2.141 197 L HA -0.054 4.286 4.340 0.000 0.000 0.209 197 L C 1.937 178.363 176.870 -0.739 0.000 1.094 197 L CA 1.418 55.609 54.840 -1.081 0.000 0.763 197 L CB -0.749 40.276 42.059 -1.723 0.000 0.908 197 L HN 0.151 nan 8.230 nan 0.000 0.437 198 L N -0.561 120.440 121.223 -0.369 0.000 2.093 198 L HA -0.118 4.222 4.340 0.000 0.000 0.208 198 L C 2.579 179.421 176.870 -0.047 0.000 1.085 198 L CA 0.775 55.519 54.840 -0.160 0.000 0.755 198 L CB -0.415 41.583 42.059 -0.101 0.000 0.904 198 L HN 0.181 nan 8.230 nan 0.000 0.435 199 V N -0.095 119.749 119.914 -0.116 0.000 2.358 199 V HA -0.257 3.863 4.120 0.000 0.000 0.246 199 V C 2.727 178.869 176.094 0.080 0.000 1.047 199 V CA 1.711 63.983 62.300 -0.048 0.000 1.035 199 V CB -0.854 30.911 31.823 -0.096 0.000 0.658 199 V HN 0.471 nan 8.190 nan 0.000 0.452 200 A N -0.113 122.788 122.820 0.135 0.000 1.933 200 A HA -0.311 4.010 4.320 0.000 0.000 0.218 200 A C 2.109 179.934 177.584 0.402 0.000 1.175 200 A CA 2.397 54.627 52.037 0.323 0.000 0.628 200 A CB -0.834 18.399 19.000 0.389 0.000 0.814 200 A HN 0.809 nan 8.150 nan 0.000 0.444 201 H N -0.594 118.626 119.070 0.248 0.000 2.293 201 H HA 0.015 4.571 4.556 0.000 0.000 0.300 201 H C 2.132 177.563 175.328 0.172 0.000 1.082 201 H CA 2.136 58.363 56.048 0.300 0.000 1.308 201 H CB -0.706 29.169 29.762 0.189 0.000 1.375 201 H HN 0.280 nan 8.280 nan 0.000 0.495 202 G N 0.379 109.147 108.800 -0.054 0.000 2.440 202 G HA2 -0.288 3.673 3.960 0.000 0.000 0.218 202 G HA3 -0.288 3.673 3.960 0.000 0.000 0.218 202 G C 1.771 176.625 174.900 -0.077 0.000 1.154 202 G CA 0.808 45.828 45.100 -0.133 0.000 0.767 202 G HN 0.407 nan 8.290 nan 0.000 0.552 203 R N 0.422 120.939 120.500 0.028 0.000 2.096 203 R HA 0.052 4.393 4.340 0.000 0.000 0.235 203 R C 3.010 179.349 176.300 0.065 0.000 1.127 203 R CA 1.053 57.187 56.100 0.056 0.000 0.968 203 R CB -0.329 30.033 30.300 0.103 0.000 0.861 203 R HN 0.363 nan 8.270 nan 0.000 0.440 204 A N 0.670 123.556 122.820 0.110 0.000 1.930 204 A HA -0.091 4.229 4.320 0.000 0.000 0.217 204 A C 2.327 179.999 177.584 0.147 0.000 1.175 204 A CA 1.206 53.328 52.037 0.141 0.000 0.627 204 A CB -0.386 18.750 19.000 0.228 0.000 0.815 204 A HN 0.103 nan 8.150 nan 0.000 0.443 205 V N -0.254 119.623 119.914 -0.060 0.000 2.358 205 V HA -0.219 3.901 4.120 0.000 0.000 0.246 205 V C 2.725 178.807 176.094 -0.020 0.000 1.047 205 V CA 2.440 64.666 62.300 -0.123 0.000 1.035 205 V CB -1.350 30.295 31.823 -0.296 0.000 0.658 205 V HN 0.591 nan 8.190 nan 0.000 0.452 206 T N 0.607 115.145 114.554 -0.027 0.000 2.684 206 T HA -0.165 4.185 4.350 0.000 0.000 0.267 206 T C 1.911 176.615 174.700 0.007 0.000 1.036 206 T CA 1.645 63.736 62.100 -0.015 0.000 1.148 206 T CB -0.344 68.515 68.868 -0.016 0.000 0.863 206 T HN 0.290 nan 8.240 nan 0.000 0.436 207 L N -0.197 121.057 121.223 0.051 0.000 2.042 207 L HA -0.064 4.276 4.340 0.000 0.000 0.210 207 L C 2.277 179.149 176.870 0.003 0.000 1.076 207 L CA 1.381 56.259 54.840 0.064 0.000 0.749 207 L CB -0.581 41.562 42.059 0.141 0.000 0.893 207 L HN 0.202 nan 8.230 nan 0.000 0.432 208 F N 0.748 120.564 119.950 -0.223 0.000 2.126 208 F HA -0.243 4.284 4.527 0.000 0.000 0.299 208 F C 2.713 178.285 175.800 -0.379 0.000 1.096 208 F CA 1.479 59.097 58.000 -0.637 0.000 1.255 208 F CB -0.095 38.435 39.000 -0.783 0.000 0.997 208 F HN -0.064 nan 8.300 nan 0.000 0.479 209 R N 0.704 121.155 120.500 -0.081 0.000 2.062 209 R HA -0.100 4.240 4.340 0.000 0.000 0.229 209 R C 2.107 178.311 176.300 -0.158 0.000 1.128 209 R CA 1.681 57.717 56.100 -0.107 0.000 0.960 209 R CB -1.185 29.096 30.300 -0.031 0.000 0.855 209 R HN 0.445 nan 8.270 nan 0.000 0.432 210 E N 0.911 121.039 120.200 -0.120 0.000 2.110 210 E HA -0.101 4.249 4.350 0.000 0.000 0.193 210 E C 1.940 178.458 176.600 -0.138 0.000 0.988 210 E CA 0.787 57.125 56.400 -0.103 0.000 0.804 210 E CB -0.139 29.523 29.700 -0.065 0.000 0.745 210 E HN 0.231 nan 8.360 nan 0.000 0.458 211 L N -0.028 121.078 121.223 -0.194 0.000 2.551 211 L HA 0.009 4.349 4.340 0.000 0.000 0.228 211 L C 1.571 178.286 176.870 -0.258 0.000 1.153 211 L CA 0.474 55.186 54.840 -0.214 0.000 0.851 211 L CB -0.553 41.358 42.059 -0.247 0.000 0.959 211 L HN 0.316 nan 8.230 nan 0.000 0.451 212 G N 1.520 110.148 108.800 -0.287 0.000 2.180 212 G HA2 -0.324 3.636 3.960 0.000 0.000 0.263 212 G HA3 -0.324 3.636 3.960 0.000 0.000 0.263 212 G C 0.499 175.201 174.900 -0.330 0.000 0.989 212 G CA 0.533 45.477 45.100 -0.259 0.000 0.692 212 G HN 0.566 nan 8.290 nan 0.000 0.526 213 I N 0.553 120.804 120.570 -0.531 0.000 2.587 213 I HA 0.484 4.654 4.170 0.000 0.000 0.284 213 I C 0.908 176.697 176.117 -0.547 0.000 1.134 213 I CA -0.164 60.810 61.300 -0.543 0.000 1.410 213 I CB 0.516 38.102 38.000 -0.689 0.000 1.392 213 I HN 0.275 nan 8.210 nan 0.000 0.545 214 S N 4.589 120.148 115.700 -0.234 0.000 2.579 214 S HA 0.731 5.201 4.470 0.000 0.000 0.275 214 S C 0.433 175.063 174.600 0.051 0.000 1.345 214 S CA 0.140 58.288 58.200 -0.086 0.000 1.031 214 S CB 1.165 64.347 63.200 -0.031 0.000 0.892 214 S HN 1.550 nan 8.310 nan 0.000 0.529 215 G N 1.339 110.241 108.800 0.170 0.000 2.293 215 G HA2 0.231 4.191 3.960 0.000 0.000 0.282 215 G HA3 0.231 4.191 3.960 0.000 0.000 0.282 215 G C -1.879 173.226 174.900 0.340 0.000 1.299 215 G CA -0.923 44.345 45.100 0.281 0.000 1.018 215 G HN 0.793 nan 8.290 nan 0.000 0.478 216 E N -0.998 119.355 120.200 0.255 0.000 2.277 216 E HA 0.749 5.099 4.350 0.000 0.000 0.266 216 E C -0.864 175.740 176.600 0.008 0.000 0.901 216 E CA -0.800 55.711 56.400 0.185 0.000 0.782 216 E CB 3.050 32.934 29.700 0.306 0.000 1.228 216 E HN 0.645 nan 8.360 nan 0.000 0.424 217 I N 0.725 121.187 120.570 -0.179 0.000 2.692 217 I HA 0.676 4.846 4.170 0.000 0.000 0.293 217 I C -0.842 174.937 176.117 -0.564 0.000 1.200 217 I CA -0.200 60.859 61.300 -0.401 0.000 1.036 217 I CB 1.678 39.088 38.000 -0.983 0.000 1.258 217 I HN 0.692 nan 8.210 nan 0.000 0.421 218 G N 6.340 114.715 108.800 -0.708 0.000 2.731 218 G HA2 0.575 4.535 3.960 0.000 0.000 0.309 218 G HA3 0.575 4.535 3.960 0.000 0.000 0.309 218 G C -2.168 172.563 174.900 -0.282 0.000 1.273 218 G CA -0.576 44.018 45.100 -0.844 0.000 0.798 218 G HN 0.663 nan 8.290 nan 0.000 0.509 219 I N -0.461 119.978 120.570 -0.219 0.000 2.730 219 I HA 0.704 4.874 4.170 0.000 0.000 0.298 219 I C -0.662 175.467 176.117 0.020 0.000 1.089 219 I CA -1.360 59.902 61.300 -0.062 0.000 1.041 219 I CB 2.268 40.129 38.000 -0.231 0.000 1.235 219 I HN 0.739 nan 8.210 nan 0.000 0.423 220 A N 7.740 130.600 122.820 0.066 0.000 2.644 220 A HA 0.698 5.018 4.320 0.000 0.000 0.343 220 A C -2.777 174.831 177.584 0.040 0.000 1.324 220 A CA -1.497 50.590 52.037 0.084 0.000 0.846 220 A CB -0.047 19.013 19.000 0.100 0.000 1.128 220 A HN 0.363 nan 8.150 nan 0.000 0.484 221 P HA 0.201 nan 4.420 nan 0.000 0.277 221 P C -0.299 177.047 177.300 0.077 0.000 1.240 221 P CA -0.445 62.680 63.100 0.041 0.000 0.798 221 P CB 0.806 32.557 31.700 0.084 0.000 0.979 222 N N 0.091 118.839 118.700 0.079 0.000 2.920 222 N HA 0.033 4.773 4.740 0.000 0.000 0.310 222 N C -0.836 174.708 175.510 0.056 0.000 1.384 222 N CA -0.232 52.868 53.050 0.082 0.000 1.083 222 N CB -0.860 37.675 38.487 0.080 0.000 1.389 222 N HN 0.094 nan 8.380 nan 0.000 0.521 223 T N 0.910 115.532 114.554 0.113 0.000 2.642 223 T HA -0.043 4.308 4.350 0.000 0.000 0.258 223 T C 0.300 175.089 174.700 0.148 0.000 1.022 223 T CA 0.486 62.671 62.100 0.141 0.000 1.266 223 T CB -0.352 68.646 68.868 0.217 0.000 0.987 223 T HN 0.261 nan 8.240 nan 0.000 0.518 224 S N 3.980 119.688 115.700 0.014 0.000 2.533 224 S HA 0.124 4.594 4.470 0.000 0.000 0.282 224 S C -0.129 174.576 174.600 0.175 0.000 1.304 224 S CA -0.699 57.503 58.200 0.004 0.000 1.063 224 S CB 0.504 63.581 63.200 -0.206 0.000 0.881 224 S HN 0.674 nan 8.310 nan 0.000 0.493 225 W N 1.953 123.260 121.300 0.012 0.000 2.570 225 W HA 0.606 5.266 4.660 0.000 0.000 0.337 225 W C -0.558 175.941 176.519 -0.033 0.000 1.067 225 W CA -0.935 56.422 57.345 0.021 0.000 1.229 225 W CB 1.554 31.114 29.460 0.167 0.000 1.355 225 W HN 0.636 nan 8.180 nan 0.000 0.555 226 A N 4.018 126.370 122.820 -0.780 0.000 2.455 226 A HA 0.616 4.936 4.320 0.000 0.000 0.300 226 A C -1.809 175.364 177.584 -0.685 0.000 1.040 226 A CA -0.558 51.142 52.037 -0.562 0.000 0.697 226 A CB 1.537 20.285 19.000 -0.421 0.000 1.265 226 A HN 0.291 nan 8.150 nan 0.000 0.407 227 V N 3.024 122.711 119.914 -0.378 0.000 2.427 227 V HA 0.402 4.522 4.120 0.000 0.000 0.286 227 V C -2.368 173.638 176.094 -0.146 0.000 1.034 227 V CA -1.840 60.327 62.300 -0.221 0.000 0.893 227 V CB 1.607 33.359 31.823 -0.117 0.000 0.982 227 V HN 0.763 nan 8.190 nan 0.000 0.452 228 P HA 0.044 nan 4.420 nan 0.000 0.266 228 P C -0.057 177.267 177.300 0.040 0.000 1.215 228 P CA 0.148 63.218 63.100 -0.050 0.000 0.763 228 P CB 0.296 31.961 31.700 -0.059 0.000 0.806 229 Y N 5.891 126.145 120.300 -0.078 0.000 2.114 229 Y HA -0.104 4.446 4.550 0.000 0.000 0.284 229 Y C 0.792 176.673 175.900 -0.032 0.000 1.143 229 Y CA 1.652 59.721 58.100 -0.051 0.000 1.135 229 Y CB 0.187 38.618 38.460 -0.049 0.000 0.980 229 Y HN 0.233 nan 8.280 nan 0.000 0.499 230 R N 0.026 120.524 120.500 -0.003 0.000 2.778 230 R HA 0.351 4.691 4.340 0.000 0.000 0.277 230 R C -0.077 176.197 176.300 -0.044 0.000 0.977 230 R CA -0.988 55.056 56.100 -0.094 0.000 0.950 230 R CB 1.221 31.489 30.300 -0.052 0.000 1.165 230 R HN -0.038 nan 8.270 nan 0.000 0.474 231 R N 1.956 122.424 120.500 -0.053 0.000 4.576 231 R HA 0.084 4.424 4.340 0.000 0.000 0.185 231 R C -1.030 175.249 176.300 -0.036 0.000 1.837 231 R CA 0.415 56.492 56.100 -0.039 0.000 1.520 231 R CB -0.469 29.810 30.300 -0.034 0.000 1.403 231 R HN 0.542 nan 8.270 nan 0.000 0.831 232 T N 0.727 115.261 114.554 -0.034 0.000 2.887 232 T HA 0.153 4.504 4.350 0.000 0.000 0.288 232 T C 0.894 175.560 174.700 -0.057 0.000 1.021 232 T CA -0.789 61.290 62.100 -0.035 0.000 1.000 232 T CB 2.432 71.291 68.868 -0.014 0.000 1.034 232 T HN 0.228 nan 8.240 nan 0.000 0.467 233 K N 1.532 121.891 120.400 -0.069 0.000 2.063 233 K HA -0.186 4.134 4.320 0.000 0.000 0.208 233 K C 2.099 178.617 176.600 -0.138 0.000 1.048 233 K CA 2.026 58.254 56.287 -0.098 0.000 0.928 233 K CB 0.008 32.452 32.500 -0.094 0.000 0.713 233 K HN 0.810 nan 8.250 nan 0.000 0.442 234 E N -0.058 120.053 120.200 -0.150 0.000 2.153 234 E HA -0.218 4.132 4.350 0.000 0.000 0.194 234 E C 1.193 177.706 176.600 -0.145 0.000 0.988 234 E CA 1.587 57.840 56.400 -0.246 0.000 0.811 234 E CB -0.153 29.372 29.700 -0.292 0.000 0.746 234 E HN 0.280 nan 8.360 nan 0.000 0.466 235 D N 0.604 120.968 120.400 -0.059 0.000 2.137 235 D HA -0.030 4.611 4.640 0.000 0.000 0.202 235 D C 2.046 178.280 176.300 -0.110 0.000 0.970 235 D CA 1.173 55.153 54.000 -0.033 0.000 0.837 235 D CB -0.096 40.711 40.800 0.010 0.000 0.981 235 D HN 0.237 nan 8.370 nan 0.000 0.475 236 M N 0.186 119.709 119.600 -0.127 0.000 2.159 236 M HA -0.103 4.377 4.480 0.000 0.000 0.263 236 M C 1.854 178.016 176.300 -0.229 0.000 1.063 236 M CA 1.263 56.464 55.300 -0.166 0.000 1.110 236 M CB -0.206 32.315 32.600 -0.133 0.000 1.374 236 M HN 0.006 nan 8.290 nan 0.000 0.411 237 E N 0.545 120.605 120.200 -0.234 0.000 2.107 237 E HA -0.091 4.260 4.350 0.000 0.000 0.191 237 E C 2.150 178.560 176.600 -0.317 0.000 0.982 237 E CA 1.031 57.255 56.400 -0.294 0.000 0.809 237 E CB -0.119 29.420 29.700 -0.269 0.000 0.756 237 E HN 0.501 nan 8.360 nan 0.000 0.459 238 A N 0.625 123.291 122.820 -0.258 0.000 1.972 238 A HA -0.172 4.149 4.320 0.000 0.000 0.219 238 A C 2.298 179.698 177.584 -0.307 0.000 1.169 238 A CA 0.997 52.882 52.037 -0.254 0.000 0.635 238 A CB -0.618 18.322 19.000 -0.099 0.000 0.810 238 A HN 0.336 nan 8.150 nan 0.000 0.446 239 C N -1.271 117.848 119.300 -0.301 0.000 2.467 239 C HA 0.133 4.593 4.460 0.000 0.000 0.279 239 C C 2.465 177.208 174.990 -0.413 0.000 1.347 239 C CA 0.487 59.282 59.018 -0.371 0.000 1.748 239 C CB -1.259 26.243 27.740 -0.395 0.000 1.977 239 C HN 0.658 nan 8.230 nan 0.000 0.501 240 L N 0.610 121.604 121.223 -0.381 0.000 2.093 240 L HA -0.123 4.218 4.340 0.000 0.000 0.208 240 L C 2.792 179.565 176.870 -0.161 0.000 1.085 240 L CA 1.403 56.022 54.840 -0.368 0.000 0.755 240 L CB -0.423 41.310 42.059 -0.543 0.000 0.904 240 L HN 0.384 nan 8.230 nan 0.000 0.435 241 R N -1.248 119.129 120.500 -0.205 0.000 2.148 241 R HA -0.108 4.233 4.340 0.000 0.000 0.227 241 R C 2.063 178.225 176.300 -0.229 0.000 1.103 241 R CA 0.917 56.911 56.100 -0.177 0.000 0.983 241 R CB -0.221 29.734 30.300 -0.575 0.000 0.874 241 R HN 0.252 nan 8.270 nan 0.000 0.451 242 V N 2.875 122.633 119.914 -0.260 0.000 2.270 242 V HA -0.273 3.847 4.120 0.000 0.000 0.245 242 V C 2.127 178.246 176.094 0.043 0.000 1.043 242 V CA 2.135 64.334 62.300 -0.169 0.000 1.014 242 V CB -0.608 31.068 31.823 -0.245 0.000 0.645 242 V HN 0.556 nan 8.190 nan 0.000 0.447 243 N N 0.592 119.269 118.700 -0.038 0.000 2.457 243 N HA -0.042 4.698 4.740 0.000 0.000 0.180 243 N C 1.804 177.443 175.510 0.216 0.000 1.050 243 N CA 1.316 54.407 53.050 0.067 0.000 0.906 243 N CB -0.097 38.374 38.487 -0.026 0.000 0.968 243 N HN 0.445 nan 8.380 nan 0.000 0.445 244 G N 1.316 110.278 108.800 0.271 0.000 2.394 244 G HA2 -0.223 3.737 3.960 0.000 0.000 0.214 244 G HA3 -0.223 3.737 3.960 0.000 0.000 0.214 244 G C 1.205 176.288 174.900 0.305 0.000 1.176 244 G CA 0.619 45.951 45.100 0.386 0.000 0.786 244 G HN 0.603 nan 8.290 nan 0.000 0.533 245 W N 2.201 123.442 121.300 -0.099 0.000 3.047 245 W HA 0.203 4.864 4.660 0.000 0.000 0.250 245 W C 1.481 177.989 176.519 -0.018 0.000 1.314 245 W CA 1.061 58.284 57.345 -0.203 0.000 1.540 245 W CB -1.031 28.178 29.460 -0.417 0.000 1.127 245 W HN 0.324 nan 8.180 nan 0.000 0.679 246 S N -0.785 114.891 115.700 -0.040 0.000 2.539 246 S HA 0.357 4.827 4.470 0.000 0.000 0.226 246 S C 1.728 176.517 174.600 0.316 0.000 1.054 246 S CA 0.657 58.789 58.200 -0.114 0.000 0.910 246 S CB -0.044 62.799 63.200 -0.594 0.000 0.818 246 S HN 0.199 nan 8.310 nan 0.000 0.490 247 G N 1.233 110.230 108.800 0.329 0.000 2.849 247 G HA2 0.175 4.135 3.960 0.000 0.000 0.202 247 G HA3 0.175 4.135 3.960 0.000 0.000 0.202 247 G C 0.684 175.839 174.900 0.424 0.000 1.138 247 G CA 0.335 45.666 45.100 0.385 0.000 0.692 247 G HN 0.360 nan 8.290 nan 0.000 0.786 248 D N 0.125 120.792 120.400 0.445 0.000 2.149 248 D HA -0.122 4.518 4.640 0.000 0.000 0.198 248 D C 1.706 178.236 176.300 0.384 0.000 0.990 248 D CA 0.498 54.790 54.000 0.488 0.000 0.839 248 D CB -0.215 40.913 40.800 0.545 0.000 0.948 248 D HN 0.446 nan 8.370 nan 0.000 0.460 249 W N 0.139 121.493 121.300 0.089 0.000 2.364 249 W HA -0.252 4.408 4.660 0.000 0.000 0.281 249 W C 0.717 177.139 176.519 -0.161 0.000 1.219 249 W CA 1.061 58.372 57.345 -0.057 0.000 1.220 249 W CB -0.014 29.292 29.460 -0.257 0.000 1.127 249 W HN 0.142 nan 8.180 nan 0.000 0.556 250 Y N -0.900 119.551 120.300 0.250 0.000 2.500 250 Y HA 0.092 4.642 4.550 0.000 0.000 0.284 250 Y C 2.407 178.289 175.900 -0.030 0.000 1.118 250 Y CA 0.533 58.659 58.100 0.045 0.000 1.241 250 Y CB -0.970 37.518 38.460 0.047 0.000 1.171 250 Y HN -0.286 nan 8.280 nan 0.000 0.540 251 L N -0.141 121.187 121.223 0.175 0.000 2.156 251 L HA -0.141 4.199 4.340 0.000 0.000 0.208 251 L C 1.446 178.407 176.870 0.152 0.000 1.095 251 L CA 1.144 56.019 54.840 0.059 0.000 0.770 251 L CB -0.301 41.603 42.059 -0.257 0.000 0.914 251 L HN 0.149 nan 8.230 nan 0.000 0.439 252 D N -0.012 120.532 120.400 0.240 0.000 2.097 252 D HA -0.118 4.523 4.640 0.000 0.000 0.195 252 D C -0.577 175.742 176.300 0.031 0.000 0.989 252 D CA 1.246 55.426 54.000 0.299 0.000 0.827 252 D CB -1.312 39.721 40.800 0.388 0.000 0.966 252 D HN 0.206 nan 8.370 nan 0.000 0.456 253 P HA -0.033 nan 4.420 nan 0.000 0.220 253 P C 1.387 178.560 177.300 -0.211 0.000 1.148 253 P CA 0.817 63.721 63.100 -0.328 0.000 0.803 253 P CB 0.121 31.469 31.700 -0.586 0.000 0.782 254 I N -2.957 117.548 120.570 -0.108 0.000 2.277 254 I HA -0.200 3.970 4.170 0.000 0.000 0.243 254 I C 1.942 177.990 176.117 -0.116 0.000 1.094 254 I CA 1.442 62.708 61.300 -0.058 0.000 1.393 254 I CB -0.443 37.530 38.000 -0.044 0.000 1.078 254 I HN -0.074 nan 8.210 nan 0.000 0.417 255 Y N -0.624 119.510 120.300 -0.276 0.000 2.397 255 Y HA -0.010 4.540 4.550 0.000 0.000 0.292 255 Y C 1.675 177.259 175.900 -0.528 0.000 1.115 255 Y CA 1.109 58.940 58.100 -0.448 0.000 1.208 255 Y CB 0.095 38.095 38.460 -0.768 0.000 1.046 255 Y HN 0.025 nan 8.280 nan 0.000 0.552 256 F N -2.051 117.887 119.950 -0.020 0.000 2.728 256 F HA 0.423 4.950 4.527 0.000 0.000 0.314 256 F C 1.687 177.102 175.800 -0.641 0.000 1.094 256 F CA 0.045 57.923 58.000 -0.203 0.000 1.217 256 F CB 0.069 39.049 39.000 -0.034 0.000 1.056 256 F HN -0.074 nan 8.300 nan 0.000 0.577 257 G N 1.440 109.758 108.800 -0.804 0.000 2.176 257 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 257 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 257 G C -0.097 174.652 174.900 -0.251 0.000 1.024 257 G CA 0.407 45.115 45.100 -0.653 0.000 0.755 257 G HN 0.541 nan 8.290 nan 0.000 0.507 258 E N -1.377 118.709 120.200 -0.189 0.000 2.375 258 E HA 0.549 4.900 4.350 0.000 0.000 0.280 258 E C -0.900 175.610 176.600 -0.149 0.000 0.972 258 E CA -1.378 54.940 56.400 -0.136 0.000 0.782 258 E CB 0.920 30.608 29.700 -0.019 0.000 1.229 258 E HN 0.094 nan 8.360 nan 0.000 0.439 259 Y N 1.633 121.829 120.300 -0.174 0.000 2.457 259 Y HA 0.178 4.728 4.550 0.000 0.000 0.341 259 Y C -1.692 174.140 175.900 -0.112 0.000 1.240 259 Y CA -1.572 56.336 58.100 -0.319 0.000 1.437 259 Y CB 0.369 38.462 38.460 -0.612 0.000 1.328 259 Y HN 0.342 nan 8.280 nan 0.000 0.588 260 P HA -0.071 nan 4.420 nan 0.000 0.262 260 P C 0.316 177.612 177.300 -0.006 0.000 1.199 260 P CA -0.072 63.056 63.100 0.047 0.000 0.763 260 P CB 1.060 32.688 31.700 -0.119 0.000 0.790 261 K N 3.586 124.040 120.400 0.091 0.000 2.034 261 K HA -0.179 4.141 4.320 0.000 0.000 0.214 261 K C 1.897 178.579 176.600 0.136 0.000 1.051 261 K CA 1.885 58.248 56.287 0.125 0.000 0.931 261 K CB -1.065 31.521 32.500 0.144 0.000 0.715 261 K HN 0.574 nan 8.250 nan 0.000 0.446 262 F N -0.266 119.753 119.950 0.116 0.000 2.202 262 F HA -0.162 4.365 4.527 0.000 0.000 0.301 262 F C 1.960 177.829 175.800 0.115 0.000 1.082 262 F CA 0.890 58.945 58.000 0.091 0.000 1.313 262 F CB -0.660 38.359 39.000 0.031 0.000 1.024 262 F HN -0.130 nan 8.300 nan 0.000 0.495 263 M N 0.676 119.965 119.600 -0.518 0.000 2.236 263 M HA 0.027 4.507 4.480 0.000 0.000 0.266 263 M C 2.351 178.685 176.300 0.057 0.000 1.070 263 M CA 1.080 56.196 55.300 -0.306 0.000 1.137 263 M CB -1.227 31.221 32.600 -0.253 0.000 1.378 263 M HN 0.360 nan 8.290 nan 0.000 0.426 264 L N 0.105 121.471 121.223 0.240 0.000 2.012 264 L HA -0.273 4.067 4.340 0.000 0.000 0.210 264 L C 2.069 179.067 176.870 0.213 0.000 1.073 264 L CA 1.248 56.275 54.840 0.311 0.000 0.748 264 L CB -0.737 41.458 42.059 0.227 0.000 0.891 264 L HN 0.265 nan 8.230 nan 0.000 0.431 265 D N -0.960 119.538 120.400 0.163 0.000 2.144 265 D HA -0.250 4.390 4.640 0.000 0.000 0.199 265 D C 1.780 178.151 176.300 0.118 0.000 0.984 265 D CA 1.016 55.095 54.000 0.132 0.000 0.834 265 D CB -0.289 40.594 40.800 0.139 0.000 0.955 265 D HN 0.469 nan 8.370 nan 0.000 0.465 266 W N 0.726 121.987 121.300 -0.065 0.000 2.355 266 W HA -0.262 4.398 4.660 0.000 0.000 0.309 266 W C 1.777 178.236 176.519 -0.100 0.000 1.206 266 W CA 1.003 58.259 57.345 -0.148 0.000 1.284 266 W CB -0.403 28.862 29.460 -0.324 0.000 1.145 266 W HN 0.011 nan 8.180 nan 0.000 0.502 267 Y N 0.907 121.280 120.300 0.120 0.000 2.200 267 Y HA -0.194 4.357 4.550 0.000 0.000 0.290 267 Y C 2.581 178.508 175.900 0.045 0.000 1.137 267 Y CA 1.908 60.051 58.100 0.072 0.000 1.163 267 Y CB -1.297 37.186 38.460 0.040 0.000 0.988 267 Y HN 0.116 nan 8.280 nan 0.000 0.518 268 E N 0.288 120.595 120.200 0.177 0.000 2.085 268 E HA -0.264 4.087 4.350 0.000 0.000 0.194 268 E C 2.161 178.745 176.600 -0.026 0.000 0.994 268 E CA 1.206 57.646 56.400 0.067 0.000 0.801 268 E CB -0.306 29.431 29.700 0.061 0.000 0.743 268 E HN 0.464 nan 8.360 nan 0.000 0.453 269 N N 0.271 118.922 118.700 -0.082 0.000 2.289 269 N HA -0.141 4.600 4.740 0.000 0.000 0.184 269 N C 1.695 177.098 175.510 -0.179 0.000 1.016 269 N CA 0.649 53.605 53.050 -0.157 0.000 0.872 269 N CB 0.048 38.384 38.487 -0.251 0.000 0.973 269 N HN 0.258 nan 8.380 nan 0.000 0.433 270 L N -0.529 120.608 121.223 -0.142 0.000 2.567 270 L HA 0.210 4.550 4.340 0.000 0.000 0.225 270 L C 1.079 177.807 176.870 -0.237 0.000 1.119 270 L CA 0.401 55.192 54.840 -0.082 0.000 0.871 270 L CB 0.136 42.283 42.059 0.147 0.000 1.036 270 L HN 0.213 nan 8.230 nan 0.000 0.459 271 G N -0.439 108.217 108.800 -0.241 0.000 2.203 271 G HA2 -0.273 3.687 3.960 0.000 0.000 0.231 271 G HA3 -0.273 3.687 3.960 0.000 0.000 0.231 271 G C -0.519 174.028 174.900 -0.588 0.000 1.058 271 G CA -0.523 44.343 45.100 -0.390 0.000 0.781 271 G HN 0.224 nan 8.290 nan 0.000 0.496 272 Y N -0.560 119.721 120.300 -0.031 0.000 2.425 272 Y HA 0.724 5.274 4.550 0.000 0.000 0.344 272 Y C 0.398 176.266 175.900 -0.053 0.000 0.969 272 Y CA -0.971 57.086 58.100 -0.072 0.000 1.052 272 Y CB 2.209 40.590 38.460 -0.132 0.000 1.215 272 Y HN 0.138 nan 8.280 nan 0.000 0.451 273 K N 3.492 123.928 120.400 0.060 0.000 2.523 273 K HA 0.402 4.722 4.320 0.000 0.000 0.257 273 K C -3.099 173.465 176.600 -0.060 0.000 0.932 273 K CA -2.142 54.154 56.287 0.014 0.000 0.812 273 K CB 2.628 35.130 32.500 0.003 0.000 1.326 273 K HN 0.269 nan 8.250 nan 0.000 0.433 274 P HA 0.077 nan 4.420 nan 0.000 0.271 274 P C -2.443 174.697 177.300 -0.267 0.000 1.216 274 P CA -1.234 61.730 63.100 -0.228 0.000 0.771 274 P CB 0.109 31.562 31.700 -0.412 0.000 0.864 275 P HA 0.149 nan 4.420 nan 0.000 0.238 275 P C 0.089 177.277 177.300 -0.186 0.000 1.729 275 P CA 0.091 63.119 63.100 -0.119 0.000 1.055 275 P CB -0.488 31.232 31.700 0.032 0.000 1.980 276 I N 1.687 122.090 120.570 -0.278 0.000 2.421 276 I HA 0.060 4.230 4.170 0.000 0.000 0.291 276 I C 0.753 176.916 176.117 0.077 0.000 1.089 276 I CA -0.367 60.855 61.300 -0.132 0.000 1.354 276 I CB 0.779 38.735 38.000 -0.073 0.000 1.413 276 I HN -0.062 nan 8.210 nan 0.000 0.513 277 V N 5.659 125.691 119.914 0.197 0.000 2.509 277 V HA 0.052 4.172 4.120 0.000 0.000 0.284 277 V C 0.290 176.455 176.094 0.118 0.000 1.047 277 V CA -0.587 61.796 62.300 0.139 0.000 0.952 277 V CB 1.634 33.545 31.823 0.148 0.000 0.988 277 V HN 0.686 nan 8.190 nan 0.000 0.469 278 D N 3.315 123.763 120.400 0.080 0.000 2.581 278 D HA 0.314 4.954 4.640 0.000 0.000 0.238 278 D C 1.109 177.450 176.300 0.068 0.000 1.145 278 D CA 2.124 56.164 54.000 0.066 0.000 0.866 278 D CB 0.391 41.220 40.800 0.049 0.000 1.151 278 D HN 0.933 nan 8.370 nan 0.000 0.500 279 G N 3.545 112.386 108.800 0.067 0.000 2.254 279 G HA2 -0.302 3.659 3.960 0.000 0.000 0.225 279 G HA3 -0.302 3.659 3.960 0.000 0.000 0.225 279 G C 1.134 176.075 174.900 0.068 0.000 1.003 279 G CA 0.382 45.518 45.100 0.060 0.000 0.622 279 G HN 0.560 nan 8.290 nan 0.000 0.507 280 D N 0.772 121.231 120.400 0.098 0.000 2.106 280 D HA -0.095 4.545 4.640 0.000 0.000 0.191 280 D C 2.703 179.047 176.300 0.073 0.000 0.997 280 D CA 1.675 55.739 54.000 0.106 0.000 0.834 280 D CB -0.221 40.720 40.800 0.235 0.000 0.956 280 D HN 0.353 nan 8.370 nan 0.000 0.448 281 M N 0.450 120.098 119.600 0.080 0.000 2.202 281 M HA -0.124 4.356 4.480 0.000 0.000 0.262 281 M C 1.863 178.190 176.300 0.046 0.000 1.063 281 M CA 1.262 56.573 55.300 0.017 0.000 1.097 281 M CB -1.015 31.583 32.600 -0.004 0.000 1.382 281 M HN -0.018 nan 8.290 nan 0.000 0.413 282 E N 0.298 120.538 120.200 0.067 0.000 2.152 282 E HA 0.007 4.358 4.350 0.000 0.000 0.192 282 E C 2.210 178.846 176.600 0.059 0.000 0.983 282 E CA 0.694 57.145 56.400 0.084 0.000 0.818 282 E CB -0.366 29.369 29.700 0.058 0.000 0.758 282 E HN 0.444 nan 8.360 nan 0.000 0.467 283 L N 0.111 121.358 121.223 0.040 0.000 2.093 283 L HA -0.082 4.258 4.340 0.000 0.000 0.208 283 L C 2.132 179.013 176.870 0.017 0.000 1.085 283 L CA 0.927 55.780 54.840 0.021 0.000 0.755 283 L CB -0.334 41.738 42.059 0.022 0.000 0.904 283 L HN 0.159 nan 8.230 nan 0.000 0.435 284 I N -1.272 119.312 120.570 0.023 0.000 2.439 284 I HA -0.209 3.962 4.170 0.000 0.000 0.251 284 I C 1.438 177.597 176.117 0.070 0.000 1.139 284 I CA 0.477 61.795 61.300 0.030 0.000 1.438 284 I CB -0.365 37.609 38.000 -0.043 0.000 1.085 284 I HN 0.201 nan 8.210 nan 0.000 0.427 285 H N 3.518 122.553 119.070 -0.058 0.000 3.775 285 H HA 0.142 4.699 4.556 0.000 0.000 0.200 285 H C -0.360 174.918 175.328 -0.083 0.000 1.655 285 H CA 0.032 56.039 56.048 -0.069 0.000 1.359 285 H CB -0.684 29.052 29.762 -0.043 0.000 1.643 285 H HN 0.188 nan 8.280 nan 0.000 0.706 286 Q N 1.959 121.753 119.800 -0.010 0.000 2.322 286 Q HA 0.327 4.668 4.340 0.000 0.000 0.265 286 Q C -2.460 173.446 176.000 -0.157 0.000 0.985 286 Q CA -2.376 53.357 55.803 -0.117 0.000 0.849 286 Q CB 1.684 30.351 28.738 -0.118 0.000 1.274 286 Q HN 0.363 nan 8.270 nan 0.000 0.449 287 P HA 0.044 nan 4.420 nan 0.000 0.263 287 P C -0.354 176.820 177.300 -0.210 0.000 1.195 287 P CA 0.318 63.281 63.100 -0.227 0.000 0.762 287 P CB 0.228 31.834 31.700 -0.157 0.000 0.799 288 I N -0.667 119.735 120.570 -0.280 0.000 2.648 288 I HA 0.419 4.589 4.170 0.000 0.000 0.304 288 I C 0.469 176.496 176.117 -0.150 0.000 1.009 288 I CA -0.704 60.461 61.300 -0.225 0.000 1.114 288 I CB 2.028 39.892 38.000 -0.226 0.000 1.293 288 I HN 0.110 nan 8.210 nan 0.000 0.449 289 D N 3.047 123.380 120.400 -0.110 0.000 2.277 289 D HA 0.082 4.722 4.640 0.000 0.000 0.208 289 D C -0.084 176.361 176.300 0.242 0.000 0.962 289 D CA 1.504 55.551 54.000 0.080 0.000 0.865 289 D CB 0.159 41.067 40.800 0.180 0.000 0.939 289 D HN 0.560 nan 8.370 nan 0.000 0.510 290 F N -1.247 118.774 119.950 0.118 0.000 2.773 290 F HA 0.494 5.021 4.527 0.000 0.000 0.314 290 F C -1.952 173.949 175.800 0.167 0.000 1.160 290 F CA -1.407 56.680 58.000 0.146 0.000 0.920 290 F CB 0.903 40.045 39.000 0.237 0.000 1.323 290 F HN -0.392 nan 8.300 nan 0.000 0.457 291 I N 1.512 122.303 120.570 0.368 0.000 2.436 291 I HA 0.577 4.747 4.170 0.000 0.000 0.289 291 I C 0.048 176.406 176.117 0.402 0.000 1.010 291 I CA -1.106 60.328 61.300 0.225 0.000 1.098 291 I CB 2.008 40.048 38.000 0.066 0.000 1.266 291 I HN 0.975 nan 8.210 nan 0.000 0.434 292 G N 7.338 116.354 108.800 0.360 0.000 2.350 292 G HA2 0.487 4.447 3.960 0.000 0.000 0.306 292 G HA3 0.487 4.447 3.960 0.000 0.000 0.306 292 G C -0.322 174.674 174.900 0.162 0.000 1.094 292 G CA -0.334 44.957 45.100 0.319 0.000 0.953 292 G HN 0.344 nan 8.290 nan 0.000 0.420 293 I N 2.798 123.448 120.570 0.134 0.000 2.325 293 I HA 0.188 4.358 4.170 0.000 0.000 0.291 293 I C -0.536 175.630 176.117 0.081 0.000 1.019 293 I CA -0.921 60.443 61.300 0.106 0.000 1.302 293 I CB 1.128 39.188 38.000 0.101 0.000 1.401 293 I HN 0.289 nan 8.210 nan 0.000 0.485 294 N N 6.976 125.726 118.700 0.084 0.000 2.501 294 N HA 0.240 4.980 4.740 0.000 0.000 0.245 294 N C -1.011 174.545 175.510 0.076 0.000 0.974 294 N CA -0.318 52.751 53.050 0.032 0.000 0.941 294 N CB 1.279 39.800 38.487 0.057 0.000 1.122 294 N HN 0.426 nan 8.380 nan 0.000 0.507 295 Y N 1.779 121.984 120.300 -0.157 0.000 2.446 295 Y HA 0.405 4.955 4.550 0.000 0.000 0.345 295 Y C -0.489 175.274 175.900 -0.229 0.000 0.984 295 Y CA -0.451 57.615 58.100 -0.057 0.000 1.058 295 Y CB 1.074 39.571 38.460 0.062 0.000 1.220 295 Y HN 0.471 nan 8.280 nan 0.000 0.455 296 Y N 0.982 120.894 120.300 -0.646 0.000 2.589 296 Y HA 0.258 4.808 4.550 0.000 0.000 0.274 296 Y C 0.573 176.299 175.900 -0.290 0.000 1.177 296 Y CA 0.487 58.473 58.100 -0.189 0.000 1.123 296 Y CB 1.052 39.561 38.460 0.082 0.000 1.330 296 Y HN 0.601 nan 8.280 nan 0.000 0.518 297 T N -0.540 113.700 114.554 -0.524 0.000 2.718 297 T HA 0.630 4.980 4.350 0.000 0.000 0.306 297 T C -1.677 173.020 174.700 -0.005 0.000 1.485 297 T CA 0.025 62.064 62.100 -0.102 0.000 0.997 297 T CB 1.097 70.020 68.868 0.091 0.000 1.504 297 T HN 0.181 nan 8.240 nan 0.000 0.497 298 S N 0.375 116.227 115.700 0.253 0.000 2.596 298 S HA 0.860 5.330 4.470 0.000 0.000 0.270 298 S C -0.607 174.010 174.600 0.029 0.000 1.155 298 S CA -0.339 58.013 58.200 0.252 0.000 0.827 298 S CB 1.398 64.956 63.200 0.596 0.000 1.130 298 S HN 1.356 nan 8.310 nan 0.000 0.467 299 S N 0.484 116.136 115.700 -0.080 0.000 2.823 299 S HA 0.795 5.265 4.470 0.000 0.000 0.316 299 S C -0.708 173.760 174.600 -0.221 0.000 1.116 299 S CA -0.948 57.164 58.200 -0.148 0.000 0.911 299 S CB 1.289 64.414 63.200 -0.124 0.000 1.276 299 S HN 0.985 nan 8.310 nan 0.000 0.565 300 M N 2.177 121.673 119.600 -0.174 0.000 2.046 300 M HA 0.496 4.976 4.480 0.000 0.000 0.309 300 M C -1.966 174.250 176.300 -0.140 0.000 0.935 300 M CA -0.380 54.838 55.300 -0.136 0.000 0.915 300 M CB 0.474 33.041 32.600 -0.055 0.000 1.474 300 M HN 0.743 nan 8.290 nan 0.000 0.415 301 N N 3.365 121.976 118.700 -0.149 0.000 2.459 301 N HA 0.728 5.468 4.740 0.000 0.000 0.288 301 N C -1.285 174.167 175.510 -0.096 0.000 1.186 301 N CA -0.701 52.254 53.050 -0.159 0.000 0.917 301 N CB 1.433 39.803 38.487 -0.195 0.000 1.219 301 N HN 0.651 nan 8.380 nan 0.000 0.525 302 R N -0.673 119.763 120.500 -0.107 0.000 2.707 302 R HA 0.391 4.731 4.340 0.000 0.000 0.272 302 R C -1.501 174.792 176.300 -0.012 0.000 1.011 302 R CA -0.902 55.186 56.100 -0.019 0.000 0.893 302 R CB 0.497 30.793 30.300 -0.007 0.000 1.233 302 R HN 0.453 nan 8.270 nan 0.000 0.464 303 Y N 2.374 122.626 120.300 -0.081 0.000 2.511 303 Y HA 0.251 4.801 4.550 0.000 0.000 0.332 303 Y C -0.770 175.098 175.900 -0.054 0.000 1.177 303 Y CA 0.313 58.365 58.100 -0.079 0.000 1.422 303 Y CB 0.709 39.136 38.460 -0.055 0.000 1.271 303 Y HN 0.782 nan 8.280 nan 0.000 0.550 304 N N 7.538 125.830 118.700 -0.679 0.000 2.699 304 N HA 0.241 4.981 4.740 0.000 0.000 0.271 304 N C -2.713 172.460 175.510 -0.561 0.000 1.216 304 N CA -1.605 51.111 53.050 -0.558 0.000 0.844 304 N CB 1.949 40.273 38.487 -0.273 0.000 1.462 304 N HN 0.258 nan 8.380 nan 0.000 0.555 305 P HA 0.065 nan 4.420 nan 0.000 0.226 305 P C 0.716 177.928 177.300 -0.148 0.000 1.153 305 P CA 0.641 63.562 63.100 -0.298 0.000 0.777 305 P CB 0.202 31.781 31.700 -0.202 0.000 0.794 306 G N -0.269 108.440 108.800 -0.153 0.000 2.553 306 G HA2 -0.007 3.953 3.960 0.000 0.000 0.278 306 G HA3 -0.007 3.953 3.960 0.000 0.000 0.278 306 G C 0.797 175.652 174.900 -0.075 0.000 1.349 306 G CA -0.316 44.728 45.100 -0.093 0.000 1.037 306 G HN 0.036 nan 8.290 nan 0.000 0.508 307 E N -0.433 119.736 120.200 -0.053 0.000 2.118 307 E HA -0.175 4.176 4.350 0.000 0.000 0.195 307 E C 2.764 179.334 176.600 -0.051 0.000 0.992 307 E CA 1.042 57.419 56.400 -0.039 0.000 0.804 307 E CB -0.147 29.536 29.700 -0.028 0.000 0.741 307 E HN 0.444 nan 8.360 nan 0.000 0.458 308 A N 1.054 123.833 122.820 -0.068 0.000 2.024 308 A HA -0.123 4.197 4.320 0.000 0.000 0.220 308 A C 2.350 179.875 177.584 -0.100 0.000 1.164 308 A CA 1.671 53.660 52.037 -0.080 0.000 0.643 308 A CB -0.819 18.127 19.000 -0.089 0.000 0.806 308 A HN 0.365 nan 8.150 nan 0.000 0.451 309 G N -1.567 107.164 108.800 -0.115 0.000 2.464 309 G HA2 0.393 4.353 3.960 0.000 0.000 0.217 309 G HA3 0.393 4.353 3.960 0.000 0.000 0.217 309 G C 1.134 175.972 174.900 -0.104 0.000 1.138 309 G CA 0.694 45.712 45.100 -0.135 0.000 0.793 309 G HN 1.664 nan 8.290 nan 0.000 0.539 310 G N -0.184 108.579 108.800 -0.061 0.000 2.693 310 G HA2 -0.274 3.686 3.960 0.000 0.000 0.226 310 G HA3 -0.274 3.686 3.960 0.000 0.000 0.226 310 G C 0.966 175.875 174.900 0.015 0.000 1.354 310 G CA 0.193 45.276 45.100 -0.028 0.000 0.873 310 G HN 0.352 nan 8.290 nan 0.000 0.562 311 M N -0.352 119.273 119.600 0.041 0.000 2.149 311 M HA 0.038 4.519 4.480 0.000 0.000 0.261 311 M C 2.296 178.720 176.300 0.207 0.000 1.064 311 M CA 2.063 57.431 55.300 0.114 0.000 1.102 311 M CB -0.805 31.873 32.600 0.130 0.000 1.369 311 M HN 0.521 nan 8.290 nan 0.000 0.408 312 L N -0.159 120.994 121.223 -0.117 0.000 2.591 312 L HA 0.055 4.395 4.340 0.000 0.000 0.228 312 L C 0.739 177.456 176.870 -0.255 0.000 1.133 312 L CA -0.135 54.465 54.840 -0.400 0.000 0.880 312 L CB -0.263 41.297 42.059 -0.832 0.000 1.033 312 L HN 0.253 nan 8.230 nan 0.000 0.450 313 S N 0.247 115.958 115.700 0.018 0.000 3.614 313 S HA -0.188 4.282 4.470 0.000 0.000 0.360 313 S C 0.424 174.953 174.600 -0.118 0.000 1.023 313 S CA 0.952 59.154 58.200 0.003 0.000 1.114 313 S CB -1.069 62.300 63.200 0.281 0.000 0.907 313 S HN 0.516 nan 8.310 nan 0.000 0.470 314 S N 0.775 116.359 115.700 -0.193 0.000 2.664 314 S HA 0.390 4.861 4.470 0.000 0.000 0.262 314 S C -0.674 173.811 174.600 -0.192 0.000 1.229 314 S CA -0.628 57.451 58.200 -0.202 0.000 1.151 314 S CB 0.930 63.954 63.200 -0.294 0.000 1.054 314 S HN 0.482 nan 8.310 nan 0.000 0.483 315 E N 3.823 123.920 120.200 -0.172 0.000 2.229 315 E HA 0.578 4.928 4.350 0.000 0.000 0.283 315 E C -0.100 176.392 176.600 -0.181 0.000 1.030 315 E CA -0.516 55.784 56.400 -0.167 0.000 0.836 315 E CB 1.035 30.635 29.700 -0.167 0.000 1.068 315 E HN 0.688 nan 8.360 nan 0.000 0.401 316 A N 5.416 128.139 122.820 -0.162 0.000 2.363 316 A HA 0.446 4.766 4.320 0.000 0.000 0.270 316 A C -0.309 177.171 177.584 -0.173 0.000 1.121 316 A CA -0.403 51.538 52.037 -0.161 0.000 0.800 316 A CB 0.335 19.261 19.000 -0.125 0.000 1.052 316 A HN 0.695 nan 8.150 nan 0.000 0.493 317 I N 1.750 122.198 120.570 -0.203 0.000 2.436 317 I HA 0.198 4.368 4.170 0.000 0.000 0.289 317 I C 0.633 176.680 176.117 -0.117 0.000 1.010 317 I CA -0.450 60.717 61.300 -0.222 0.000 1.098 317 I CB 1.978 39.699 38.000 -0.465 0.000 1.266 317 I HN 0.643 nan 8.210 nan 0.000 0.434 318 S N 5.800 121.460 115.700 -0.067 0.000 2.546 318 S HA 0.116 4.586 4.470 0.000 0.000 0.290 318 S C 1.055 175.667 174.600 0.020 0.000 1.290 318 S CA 0.060 58.254 58.200 -0.010 0.000 1.069 318 S CB 0.381 63.586 63.200 0.008 0.000 0.846 318 S HN 0.616 nan 8.310 nan 0.000 0.495 319 M N 4.320 123.948 119.600 0.046 0.000 2.556 319 M HA 0.179 4.660 4.480 0.000 0.000 0.245 319 M C 1.772 178.128 176.300 0.094 0.000 1.128 319 M CA 0.650 55.998 55.300 0.081 0.000 1.069 319 M CB -0.272 32.386 32.600 0.096 0.000 1.469 319 M HN 0.986 nan 8.290 nan 0.000 0.494 320 G N 1.256 110.106 108.800 0.083 0.000 2.155 320 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 320 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 320 G C 0.261 175.222 174.900 0.102 0.000 0.983 320 G CA 0.218 45.368 45.100 0.083 0.000 0.676 320 G HN 0.689 nan 8.290 nan 0.000 0.528 321 A N 0.686 123.582 122.820 0.127 0.000 2.346 321 A HA 0.680 5.000 4.320 0.000 0.000 0.252 321 A C -0.762 176.915 177.584 0.156 0.000 1.089 321 A CA -0.348 51.783 52.037 0.156 0.000 0.797 321 A CB 0.245 19.370 19.000 0.208 0.000 1.047 321 A HN 0.349 nan 8.150 nan 0.000 0.494 322 P HA 0.238 nan 4.420 nan 0.000 0.269 322 P C -0.884 176.536 177.300 0.201 0.000 1.209 322 P CA 0.169 63.370 63.100 0.169 0.000 0.776 322 P CB 0.582 32.387 31.700 0.175 0.000 0.876 323 K N 0.313 120.819 120.400 0.177 0.000 2.340 323 K HA 0.465 4.785 4.320 0.000 0.000 0.244 323 K C 0.525 177.198 176.600 0.121 0.000 0.973 323 K CA -0.728 55.656 56.287 0.162 0.000 0.828 323 K CB 1.462 34.036 32.500 0.123 0.000 1.226 323 K HN 0.458 nan 8.250 nan 0.000 0.437 324 T N -2.116 112.423 114.554 -0.025 0.000 2.788 324 T HA 0.089 4.440 4.350 0.000 0.000 0.280 324 T C 0.619 175.141 174.700 -0.297 0.000 0.984 324 T CA -0.553 61.325 62.100 -0.369 0.000 0.972 324 T CB 0.458 68.887 68.868 -0.731 0.000 1.039 324 T HN 0.392 nan 8.240 nan 0.000 0.530 325 D N -0.357 119.808 120.400 -0.392 0.000 2.351 325 D HA -0.004 4.636 4.640 0.000 0.000 0.216 325 D C 1.368 177.496 176.300 -0.286 0.000 0.968 325 D CA 0.500 54.370 54.000 -0.218 0.000 0.899 325 D CB -0.133 40.589 40.800 -0.131 0.000 0.907 325 D HN 0.580 nan 8.370 nan 0.000 0.514 326 I N -0.956 119.317 120.570 -0.495 0.000 3.883 326 I HA 0.091 4.261 4.170 0.000 0.000 0.326 326 I C 1.054 176.941 176.117 -0.384 0.000 1.283 326 I CA 0.435 61.420 61.300 -0.524 0.000 1.161 326 I CB 0.217 37.668 38.000 -0.914 0.000 1.012 326 I HN 0.090 nan 8.210 nan 0.000 0.421 327 G N 0.207 108.866 108.800 -0.236 0.000 2.141 327 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 327 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 327 G C -0.342 174.696 174.900 0.229 0.000 0.984 327 G CA -0.329 44.778 45.100 0.012 0.000 0.660 327 G HN 0.236 nan 8.290 nan 0.000 0.525 328 W N 1.927 123.225 121.300 -0.003 0.000 2.351 328 W HA 0.630 5.290 4.660 0.000 0.000 0.311 328 W C 0.631 177.200 176.519 0.084 0.000 1.168 328 W CA -1.748 55.617 57.345 0.035 0.000 1.200 328 W CB 0.253 29.731 29.460 0.029 0.000 1.221 328 W HN 0.191 nan 8.180 nan 0.000 0.519 329 E N 2.457 122.855 120.200 0.330 0.000 2.398 329 E HA 0.089 4.439 4.350 0.000 0.000 0.263 329 E C -0.070 176.758 176.600 0.380 0.000 1.046 329 E CA -0.265 56.309 56.400 0.289 0.000 0.908 329 E CB 0.939 30.772 29.700 0.221 0.000 0.963 329 E HN 0.062 nan 8.360 nan 0.000 0.431 330 I N 3.309 124.115 120.570 0.394 0.000 2.301 330 I HA 0.072 4.243 4.170 0.000 0.000 0.292 330 I C -0.559 175.837 176.117 0.465 0.000 1.046 330 I CA -0.127 61.465 61.300 0.487 0.000 1.282 330 I CB -0.366 37.906 38.000 0.453 0.000 1.409 330 I HN 0.535 nan 8.210 nan 0.000 0.484 331 Y N 5.926 126.441 120.300 0.358 0.000 2.592 331 Y HA 0.513 5.064 4.550 0.000 0.000 0.354 331 Y C 1.010 177.071 175.900 0.268 0.000 1.063 331 Y CA -0.640 57.629 58.100 0.280 0.000 1.205 331 Y CB 1.265 39.907 38.460 0.304 0.000 1.106 331 Y HN 0.674 nan 8.280 nan 0.000 0.649 332 A N 1.731 124.466 122.820 -0.142 0.000 1.948 332 A HA -0.227 4.093 4.320 0.000 0.000 0.220 332 A C 1.999 179.338 177.584 -0.409 0.000 1.177 332 A CA 2.146 53.833 52.037 -0.583 0.000 0.636 332 A CB -0.266 18.280 19.000 -0.756 0.000 0.815 332 A HN 0.788 nan 8.150 nan 0.000 0.449 333 E N -0.734 119.176 120.200 -0.484 0.000 2.265 333 E HA -0.099 4.252 4.350 0.000 0.000 0.196 333 E C 1.931 178.421 176.600 -0.184 0.000 0.996 333 E CA 0.739 56.917 56.400 -0.371 0.000 0.832 333 E CB -0.365 29.043 29.700 -0.486 0.000 0.756 333 E HN 0.595 nan 8.360 nan 0.000 0.491 334 G N 0.916 109.690 108.800 -0.043 0.000 2.448 334 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 334 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 334 G C 1.463 175.947 174.900 -0.693 0.000 1.127 334 G CA 0.299 45.444 45.100 0.076 0.000 0.766 334 G HN 0.251 nan 8.290 nan 0.000 0.552 335 L N -0.826 119.866 121.223 -0.886 0.000 1.994 335 L HA -0.088 4.252 4.340 0.000 0.000 0.208 335 L C 2.584 179.185 176.870 -0.448 0.000 1.071 335 L CA 1.819 56.120 54.840 -0.898 0.000 0.745 335 L CB -0.346 41.478 42.059 -0.392 0.000 0.892 335 L HN 0.382 nan 8.230 nan 0.000 0.431 336 Y N 1.037 121.118 120.300 -0.365 0.000 2.128 336 Y HA -0.321 4.229 4.550 0.000 0.000 0.284 336 Y C 2.252 177.982 175.900 -0.284 0.000 1.154 336 Y CA 2.039 59.991 58.100 -0.247 0.000 1.149 336 Y CB -0.366 37.985 38.460 -0.181 0.000 0.976 336 Y HN 0.313 nan 8.280 nan 0.000 0.505 337 D N 0.237 120.377 120.400 -0.433 0.000 2.123 337 D HA -0.188 4.452 4.640 0.000 0.000 0.196 337 D C 2.166 177.879 176.300 -0.979 0.000 0.992 337 D CA 1.511 55.160 54.000 -0.584 0.000 0.833 337 D CB -0.596 40.004 40.800 -0.333 0.000 0.954 337 D HN 0.417 nan 8.370 nan 0.000 0.455 338 L N 0.587 121.104 121.223 -1.177 0.000 2.056 338 L HA -0.073 4.267 4.340 0.000 0.000 0.207 338 L C 2.169 178.802 176.870 -0.395 0.000 1.078 338 L CA 1.334 55.606 54.840 -0.947 0.000 0.749 338 L CB -0.563 41.119 42.059 -0.629 0.000 0.901 338 L HN 0.009 nan 8.230 nan 0.000 0.433 339 L N -0.944 120.067 121.223 -0.353 0.000 2.046 339 L HA -0.198 4.142 4.340 0.000 0.000 0.208 339 L C 2.748 179.495 176.870 -0.204 0.000 1.077 339 L CA 1.251 55.974 54.840 -0.196 0.000 0.747 339 L CB -0.543 41.423 42.059 -0.156 0.000 0.896 339 L HN 0.259 nan 8.230 nan 0.000 0.432 340 R N -0.282 119.994 120.500 -0.374 0.000 2.081 340 R HA -0.237 4.104 4.340 0.000 0.000 0.235 340 R C 2.296 178.517 176.300 -0.132 0.000 1.131 340 R CA 1.687 57.588 56.100 -0.332 0.000 0.960 340 R CB -0.907 29.052 30.300 -0.568 0.000 0.856 340 R HN 0.324 nan 8.270 nan 0.000 0.436 341 Y N 0.454 120.626 120.300 -0.214 0.000 2.114 341 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 341 Y C 2.019 177.932 175.900 0.022 0.000 1.143 341 Y CA 2.566 60.641 58.100 -0.042 0.000 1.135 341 Y CB -0.577 37.910 38.460 0.044 0.000 0.980 341 Y HN 0.105 nan 8.280 nan 0.000 0.499 342 T N 0.691 115.355 114.554 0.183 0.000 2.746 342 T HA -0.197 4.153 4.350 0.000 0.000 0.267 342 T C 2.085 176.854 174.700 0.115 0.000 1.039 342 T CA 1.398 63.648 62.100 0.249 0.000 1.142 342 T CB -0.780 68.211 68.868 0.206 0.000 0.866 342 T HN 0.506 nan 8.240 nan 0.000 0.444 343 A N 1.985 124.810 122.820 0.008 0.000 1.902 343 A HA -0.142 4.178 4.320 0.000 0.000 0.217 343 A C 2.116 179.667 177.584 -0.056 0.000 1.181 343 A CA 1.658 53.686 52.037 -0.016 0.000 0.623 343 A CB -0.550 18.428 19.000 -0.037 0.000 0.818 343 A HN 0.354 nan 8.150 nan 0.000 0.443 344 D N -0.481 119.849 120.400 -0.117 0.000 2.084 344 D HA -0.130 4.510 4.640 0.000 0.000 0.196 344 D C 1.927 178.098 176.300 -0.216 0.000 0.985 344 D CA 1.617 55.528 54.000 -0.149 0.000 0.826 344 D CB -0.313 40.386 40.800 -0.167 0.000 0.978 344 D HN 0.555 nan 8.370 nan 0.000 0.456 345 K N -0.219 119.944 120.400 -0.395 0.000 2.057 345 K HA -0.126 4.194 4.320 0.000 0.000 0.206 345 K C 1.047 177.336 176.600 -0.518 0.000 1.050 345 K CA 0.955 56.900 56.287 -0.571 0.000 0.935 345 K CB -0.041 31.870 32.500 -0.982 0.000 0.715 345 K HN 0.160 nan 8.250 nan 0.000 0.439 346 Y N -0.071 120.152 120.300 -0.129 0.000 2.583 346 Y HA 0.280 4.830 4.550 0.000 0.000 0.294 346 Y C 0.870 176.700 175.900 -0.117 0.000 1.170 346 Y CA 0.059 58.003 58.100 -0.260 0.000 1.265 346 Y CB 0.660 38.679 38.460 -0.735 0.000 1.119 346 Y HN 0.284 nan 8.280 nan 0.000 0.522 347 G N 1.332 110.157 108.800 0.043 0.000 2.198 347 G HA2 -0.387 3.573 3.960 0.000 0.000 0.257 347 G HA3 -0.387 3.573 3.960 0.000 0.000 0.257 347 G C 0.229 175.168 174.900 0.065 0.000 1.042 347 G CA 0.207 45.349 45.100 0.071 0.000 0.791 347 G HN 0.549 nan 8.290 nan 0.000 0.502 348 N N -1.061 117.664 118.700 0.041 0.000 2.688 348 N HA -0.130 4.610 4.740 0.000 0.000 0.258 348 N C -1.014 174.530 175.510 0.057 0.000 1.016 348 N CA 1.325 54.397 53.050 0.036 0.000 0.747 348 N CB -0.217 38.284 38.487 0.024 0.000 0.895 348 N HN 0.633 nan 8.380 nan 0.000 0.543 349 P HA 0.137 nan 4.420 nan 0.000 0.279 349 P C -0.298 177.040 177.300 0.064 0.000 1.282 349 P CA -0.248 62.918 63.100 0.110 0.000 0.788 349 P CB 0.390 32.200 31.700 0.184 0.000 1.139 350 T N 0.954 115.547 114.554 0.065 0.000 2.888 350 T HA 0.255 4.606 4.350 0.000 0.000 0.301 350 T C 0.255 174.914 174.700 -0.068 0.000 1.001 350 T CA 0.306 62.379 62.100 -0.045 0.000 1.147 350 T CB -0.455 68.383 68.868 -0.049 0.000 0.931 350 T HN 0.162 nan 8.240 nan 0.000 0.541 351 L N 3.477 124.583 121.223 -0.195 0.000 2.362 351 L HA 0.583 4.923 4.340 0.000 0.000 0.271 351 L C -1.188 175.507 176.870 -0.293 0.000 1.002 351 L CA -1.102 53.669 54.840 -0.114 0.000 0.818 351 L CB 1.569 43.622 42.059 -0.010 0.000 1.298 351 L HN 0.594 nan 8.230 nan 0.000 0.420 352 Y N 2.412 122.745 120.300 0.054 0.000 2.373 352 Y HA 0.407 4.958 4.550 0.000 0.000 0.336 352 Y C 0.031 175.899 175.900 -0.052 0.000 0.979 352 Y CA -0.672 57.384 58.100 -0.074 0.000 1.080 352 Y CB 1.919 40.244 38.460 -0.225 0.000 1.190 352 Y HN 0.363 nan 8.280 nan 0.000 0.446 353 I N 3.931 124.569 120.570 0.114 0.000 2.357 353 I HA 0.008 4.178 4.170 0.000 0.000 0.300 353 I C 0.991 177.045 176.117 -0.106 0.000 1.159 353 I CA 0.204 61.533 61.300 0.048 0.000 1.339 353 I CB 0.375 38.457 38.000 0.137 0.000 1.458 353 I HN 0.786 nan 8.210 nan 0.000 0.577 354 T N 1.334 115.833 114.554 -0.091 0.000 3.118 354 T HA 0.116 4.467 4.350 0.000 0.000 0.260 354 T C 0.554 175.190 174.700 -0.108 0.000 1.139 354 T CA 0.449 62.442 62.100 -0.179 0.000 1.085 354 T CB 0.016 68.797 68.868 -0.144 0.000 0.934 354 T HN 0.559 nan 8.240 nan 0.000 0.518 355 E N 0.379 120.514 120.200 -0.108 0.000 2.397 355 E HA 0.499 4.849 4.350 0.000 0.000 0.293 355 E C -1.732 174.704 176.600 -0.273 0.000 0.930 355 E CA -0.748 55.606 56.400 -0.078 0.000 0.793 355 E CB 1.595 31.257 29.700 -0.063 0.000 1.259 355 E HN 0.208 nan 8.360 nan 0.000 0.406 356 N N 1.550 120.131 118.700 -0.198 0.000 2.999 356 N HA 0.511 5.252 4.740 0.000 0.000 0.244 356 N C -1.474 174.158 175.510 0.203 0.000 1.106 356 N CA -0.122 52.825 53.050 -0.172 0.000 1.018 356 N CB 1.691 40.213 38.487 0.057 0.000 1.600 356 N HN 0.614 nan 8.380 nan 0.000 0.621 357 G N 0.707 109.740 108.800 0.389 0.000 2.550 357 G HA2 0.814 4.774 3.960 0.000 0.000 0.293 357 G HA3 0.814 4.774 3.960 0.000 0.000 0.293 357 G C -1.832 173.168 174.900 0.167 0.000 1.402 357 G CA -0.136 45.246 45.100 0.470 0.000 0.784 357 G HN 0.719 nan 8.290 nan 0.000 0.482 358 A N -1.358 121.319 122.820 -0.239 0.000 2.401 358 A HA 0.645 4.965 4.320 0.000 0.000 0.310 358 A C -0.412 176.588 177.584 -0.973 0.000 1.075 358 A CA -0.321 51.221 52.037 -0.825 0.000 0.746 358 A CB 1.487 19.795 19.000 -1.153 0.000 1.277 358 A HN 1.911 nan 8.150 nan 0.000 0.425 359 C N 2.541 120.957 119.300 -1.473 0.000 2.225 359 C HA 0.750 5.210 4.460 0.000 0.000 0.328 359 C C -1.501 172.852 174.990 -1.061 0.000 1.187 359 C CA -0.403 57.691 59.018 -1.541 0.000 1.665 359 C CB -2.057 24.653 27.740 -1.717 0.000 2.253 359 C HN 0.547 nan 8.230 nan 0.000 0.497 360 Y N 5.375 125.436 120.300 -0.398 0.000 2.329 360 Y HA 0.376 4.926 4.550 0.000 0.000 0.328 360 Y C 0.801 176.617 175.900 -0.140 0.000 0.992 360 Y CA -0.811 57.156 58.100 -0.220 0.000 1.151 360 Y CB 0.936 39.303 38.460 -0.156 0.000 1.150 360 Y HN 0.598 nan 8.280 nan 0.000 0.450 361 N N 2.025 120.758 118.700 0.055 0.000 2.471 361 N HA -0.012 4.728 4.740 0.000 0.000 0.205 361 N C -0.899 174.656 175.510 0.076 0.000 1.251 361 N CA 0.162 53.241 53.050 0.048 0.000 0.843 361 N CB -0.260 38.243 38.487 0.027 0.000 1.044 361 N HN 0.712 nan 8.380 nan 0.000 0.461 362 D N 0.118 120.565 120.400 0.079 0.000 2.493 362 D HA 0.207 4.848 4.640 0.000 0.000 0.240 362 D C 1.128 177.468 176.300 0.068 0.000 1.142 362 D CA 0.555 54.585 54.000 0.050 0.000 0.872 362 D CB 0.786 41.599 40.800 0.023 0.000 1.173 362 D HN 0.182 nan 8.370 nan 0.000 0.467 363 G N 0.890 109.697 108.800 0.012 0.000 2.938 363 G HA2 0.515 4.475 3.960 0.000 0.000 0.258 363 G HA3 0.515 4.475 3.960 0.000 0.000 0.258 363 G C -0.819 173.946 174.900 -0.225 0.000 1.356 363 G CA -0.764 44.293 45.100 -0.072 0.000 1.052 363 G HN 0.323 nan 8.290 nan 0.000 0.550 364 L N 0.906 121.913 121.223 -0.360 0.000 2.410 364 L HA 0.314 4.654 4.340 0.000 0.000 0.273 364 L C 0.943 177.716 176.870 -0.160 0.000 1.152 364 L CA 0.366 55.026 54.840 -0.299 0.000 0.855 364 L CB 1.178 43.049 42.059 -0.314 0.000 1.129 364 L HN 0.344 nan 8.230 nan 0.000 0.463 365 S N 2.740 118.358 115.700 -0.136 0.000 2.681 365 S HA 0.362 4.832 4.470 0.000 0.000 0.270 365 S C 1.400 175.978 174.600 -0.037 0.000 1.209 365 S CA -0.762 57.414 58.200 -0.041 0.000 0.988 365 S CB 0.729 63.963 63.200 0.056 0.000 1.006 365 S HN 0.511 nan 8.310 nan 0.000 0.558 366 L N 1.022 122.242 121.223 -0.005 0.000 2.450 366 L HA -0.110 4.230 4.340 0.000 0.000 0.224 366 L C 2.152 179.022 176.870 0.001 0.000 1.149 366 L CA 0.813 55.649 54.840 -0.008 0.000 0.816 366 L CB -0.454 41.605 42.059 0.001 0.000 0.932 366 L HN 0.751 nan 8.230 nan 0.000 0.449 367 D N 0.631 121.047 120.400 0.027 0.000 2.178 367 D HA -0.170 4.470 4.640 0.000 0.000 0.201 367 D C 1.682 177.983 176.300 0.000 0.000 0.980 367 D CA 1.513 55.547 54.000 0.056 0.000 0.842 367 D CB 0.324 41.243 40.800 0.199 0.000 0.948 367 D HN 0.443 nan 8.370 nan 0.000 0.472 368 G N 0.390 109.160 108.800 -0.051 0.000 2.195 368 G HA2 -0.235 3.725 3.960 0.000 0.000 0.224 368 G HA3 -0.235 3.725 3.960 0.000 0.000 0.224 368 G C 0.427 175.253 174.900 -0.124 0.000 0.990 368 G CA 0.160 45.214 45.100 -0.077 0.000 0.639 368 G HN 0.366 nan 8.290 nan 0.000 0.514 369 R N -0.827 119.563 120.500 -0.185 0.000 2.873 369 R HA 0.752 5.092 4.340 0.000 0.000 0.264 369 R C -0.770 175.244 176.300 -0.476 0.000 1.026 369 R CA -1.013 54.918 56.100 -0.281 0.000 1.002 369 R CB 1.144 31.297 30.300 -0.244 0.000 1.174 369 R HN 0.090 nan 8.270 nan 0.000 0.488 370 I N 2.358 122.702 120.570 -0.376 0.000 2.330 370 I HA 0.163 4.333 4.170 0.000 0.000 0.286 370 I C -0.171 175.790 176.117 -0.259 0.000 1.025 370 I CA -0.263 60.856 61.300 -0.302 0.000 1.197 370 I CB 0.828 38.736 38.000 -0.152 0.000 1.358 370 I HN 0.337 nan 8.210 nan 0.000 0.467 371 H N 5.286 124.353 119.070 -0.005 0.000 2.855 371 H HA 0.141 4.697 4.556 0.000 0.000 0.238 371 H C -0.255 175.056 175.328 -0.030 0.000 1.847 371 H CA -0.394 55.653 56.048 -0.002 0.000 1.368 371 H CB -0.469 29.287 29.762 -0.010 0.000 1.758 371 H HN 0.529 nan 8.280 nan 0.000 0.546 372 D N 1.085 121.513 120.400 0.046 0.000 2.845 372 D HA -0.039 4.601 4.640 0.000 0.000 0.235 372 D C 1.093 177.346 176.300 -0.078 0.000 1.158 372 D CA -0.343 53.642 54.000 -0.025 0.000 0.990 372 D CB 0.537 41.339 40.800 0.002 0.000 1.094 372 D HN 0.098 nan 8.370 nan 0.000 0.486 373 Q N 0.852 120.603 119.800 -0.082 0.000 2.181 373 Q HA -0.144 4.196 4.340 0.000 0.000 0.205 373 Q C 1.676 177.556 176.000 -0.201 0.000 0.980 373 Q CA 1.096 56.825 55.803 -0.123 0.000 0.862 373 Q CB -0.022 28.661 28.738 -0.091 0.000 0.905 373 Q HN 0.501 nan 8.270 nan 0.000 0.429 374 R N -0.360 119.948 120.500 -0.319 0.000 2.096 374 R HA -0.093 4.247 4.340 0.000 0.000 0.235 374 R C 2.345 178.444 176.300 -0.335 0.000 1.127 374 R CA 1.315 57.105 56.100 -0.517 0.000 0.968 374 R CB -0.186 29.428 30.300 -1.144 0.000 0.861 374 R HN 0.119 nan 8.270 nan 0.000 0.440 375 R N 0.699 121.085 120.500 -0.190 0.000 2.073 375 R HA -0.022 4.318 4.340 0.000 0.000 0.229 375 R C 2.079 178.386 176.300 0.012 0.000 1.120 375 R CA 1.147 57.333 56.100 0.144 0.000 0.967 375 R CB -0.091 30.303 30.300 0.157 0.000 0.862 375 R HN 0.177 nan 8.270 nan 0.000 0.436 376 I N 1.132 121.576 120.570 -0.210 0.000 2.179 376 I HA -0.297 3.873 4.170 0.000 0.000 0.242 376 I C 1.578 177.366 176.117 -0.549 0.000 1.088 376 I CA 1.349 62.268 61.300 -0.635 0.000 1.357 376 I CB -0.366 37.203 38.000 -0.718 0.000 1.051 376 I HN 0.196 nan 8.210 nan 0.000 0.409 377 D N 0.107 120.360 120.400 -0.245 0.000 2.117 377 D HA -0.241 4.400 4.640 0.000 0.000 0.197 377 D C 1.914 178.248 176.300 0.058 0.000 0.987 377 D CA 1.435 55.378 54.000 -0.096 0.000 0.829 377 D CB -0.465 40.314 40.800 -0.035 0.000 0.961 377 D HN 0.375 nan 8.370 nan 0.000 0.460 378 Y N 1.599 121.938 120.300 0.064 0.000 2.114 378 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 378 Y C 2.297 178.364 175.900 0.277 0.000 1.143 378 Y CA 1.420 59.661 58.100 0.235 0.000 1.135 378 Y CB -0.489 38.144 38.460 0.289 0.000 0.980 378 Y HN -0.113 nan 8.280 nan 0.000 0.499 379 L N -0.084 121.351 121.223 0.353 0.000 2.012 379 L HA -0.276 4.064 4.340 0.000 0.000 0.210 379 L C 2.836 179.871 176.870 0.275 0.000 1.073 379 L CA 1.300 56.335 54.840 0.325 0.000 0.748 379 L CB -1.194 41.055 42.059 0.317 0.000 0.891 379 L HN 0.383 nan 8.230 nan 0.000 0.431 380 A N -0.108 122.788 122.820 0.126 0.000 1.883 380 A HA -0.266 4.054 4.320 0.000 0.000 0.217 380 A C 2.327 179.981 177.584 0.117 0.000 1.186 380 A CA 2.071 54.252 52.037 0.240 0.000 0.624 380 A CB -0.553 18.517 19.000 0.116 0.000 0.822 380 A HN 0.359 nan 8.150 nan 0.000 0.444 381 M N -1.725 117.902 119.600 0.045 0.000 2.108 381 M HA -0.192 4.288 4.480 0.000 0.000 0.261 381 M C 2.125 178.340 176.300 -0.143 0.000 1.066 381 M CA 1.894 57.151 55.300 -0.071 0.000 1.107 381 M CB -0.546 31.992 32.600 -0.103 0.000 1.356 381 M HN 0.578 nan 8.290 nan 0.000 0.406 382 H N -0.212 118.808 119.070 -0.084 0.000 2.428 382 H HA 0.048 4.604 4.556 0.000 0.000 0.296 382 H C 1.914 177.278 175.328 0.061 0.000 1.062 382 H CA 1.091 57.130 56.048 -0.015 0.000 1.350 382 H CB -0.101 29.668 29.762 0.011 0.000 1.403 382 H HN 0.263 nan 8.280 nan 0.000 0.533 383 L N -0.189 121.142 121.223 0.181 0.000 2.217 383 L HA -0.091 4.249 4.340 0.000 0.000 0.211 383 L C 1.839 178.825 176.870 0.193 0.000 1.107 383 L CA 0.732 55.702 54.840 0.217 0.000 0.783 383 L CB -0.188 42.026 42.059 0.259 0.000 0.919 383 L HN 0.324 nan 8.230 nan 0.000 0.442 384 I N -0.725 119.827 120.570 -0.029 0.000 2.315 384 I HA -0.242 3.928 4.170 0.000 0.000 0.248 384 I C 2.501 178.527 176.117 -0.153 0.000 1.117 384 I CA 0.873 62.012 61.300 -0.269 0.000 1.404 384 I CB -0.152 37.568 38.000 -0.466 0.000 1.071 384 I HN 0.343 nan 8.210 nan 0.000 0.419 385 Q N 0.481 120.221 119.800 -0.100 0.000 2.172 385 Q HA -0.045 4.296 4.340 0.000 0.000 0.200 385 Q C 2.411 178.427 176.000 0.026 0.000 0.964 385 Q CA 1.487 57.246 55.803 -0.074 0.000 0.855 385 Q CB -0.344 28.331 28.738 -0.105 0.000 0.918 385 Q HN 0.525 nan 8.270 nan 0.000 0.444 386 A N 0.509 123.385 122.820 0.093 0.000 1.898 386 A HA -0.149 4.171 4.320 0.000 0.000 0.216 386 A C 2.377 179.966 177.584 0.009 0.000 1.181 386 A CA 1.853 53.995 52.037 0.175 0.000 0.620 386 A CB -0.659 18.560 19.000 0.365 0.000 0.819 386 A HN 0.340 nan 8.150 nan 0.000 0.442 387 S N -0.769 114.799 115.700 -0.221 0.000 2.383 387 S HA -0.192 4.278 4.470 0.000 0.000 0.227 387 S C 2.211 176.664 174.600 -0.244 0.000 1.026 387 S CA 1.470 59.330 58.200 -0.567 0.000 0.981 387 S CB -0.401 62.389 63.200 -0.683 0.000 0.818 387 S HN 0.609 nan 8.310 nan 0.000 0.472 388 R N 0.506 120.927 120.500 -0.131 0.000 2.083 388 R HA -0.070 4.270 4.340 0.000 0.000 0.237 388 R C 2.374 178.685 176.300 0.019 0.000 1.137 388 R CA 1.489 57.529 56.100 -0.100 0.000 0.951 388 R CB -0.725 29.457 30.300 -0.196 0.000 0.851 388 R HN 0.456 nan 8.270 nan 0.000 0.434 389 A N 1.098 123.995 122.820 0.129 0.000 1.902 389 A HA -0.148 4.173 4.320 0.000 0.000 0.217 389 A C 2.173 179.806 177.584 0.081 0.000 1.181 389 A CA 1.513 53.666 52.037 0.192 0.000 0.623 389 A CB -0.506 18.579 19.000 0.143 0.000 0.818 389 A HN 0.387 nan 8.150 nan 0.000 0.443 390 I N -0.430 120.150 120.570 0.016 0.000 2.226 390 I HA -0.197 3.973 4.170 0.000 0.000 0.245 390 I C 2.300 178.406 176.117 -0.019 0.000 1.100 390 I CA 1.177 62.472 61.300 -0.007 0.000 1.374 390 I CB -0.366 37.588 38.000 -0.077 0.000 1.057 390 I HN 0.297 nan 8.210 nan 0.000 0.413 391 E N 0.307 120.480 120.200 -0.046 0.000 2.204 391 E HA -0.232 4.118 4.350 0.000 0.000 0.194 391 E C 1.019 177.620 176.600 0.000 0.000 0.989 391 E CA 1.020 57.397 56.400 -0.039 0.000 0.824 391 E CB -0.305 29.355 29.700 -0.066 0.000 0.756 391 E HN 0.393 nan 8.360 nan 0.000 0.477 392 D N -0.607 119.818 120.400 0.042 0.000 2.325 392 D HA 0.078 4.718 4.640 0.000 0.000 0.234 392 D C 0.925 177.258 176.300 0.056 0.000 1.122 392 D CA 0.543 54.590 54.000 0.079 0.000 0.850 392 D CB -0.133 40.793 40.800 0.209 0.000 0.921 392 D HN 0.219 nan 8.370 nan 0.000 0.513 393 G N 0.403 109.223 108.800 0.034 0.000 2.184 393 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 393 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 393 G C 0.467 175.382 174.900 0.025 0.000 0.975 393 G CA 0.264 45.379 45.100 0.026 0.000 0.642 393 G HN 0.425 nan 8.290 nan 0.000 0.536 394 I N 0.906 121.493 120.570 0.028 0.000 2.529 394 I HA 0.121 4.291 4.170 0.000 0.000 0.284 394 I C 0.414 176.549 176.117 0.032 0.000 1.082 394 I CA -0.565 60.746 61.300 0.018 0.000 1.406 394 I CB 0.606 38.608 38.000 0.004 0.000 1.405 394 I HN -0.065 nan 8.210 nan 0.000 0.548 395 N N 5.949 124.663 118.700 0.022 0.000 3.193 395 N HA 0.095 4.835 4.740 0.000 0.000 0.312 395 N C -0.589 174.922 175.510 0.002 0.000 1.261 395 N CA -0.149 52.911 53.050 0.017 0.000 1.208 395 N CB -0.093 38.398 38.487 0.006 0.000 1.471 395 N HN 0.332 nan 8.380 nan 0.000 0.548 396 L N 1.600 122.860 121.223 0.063 0.000 2.283 396 L HA 0.188 4.528 4.340 0.000 0.000 0.287 396 L C 0.989 177.953 176.870 0.157 0.000 1.073 396 L CA 0.190 55.094 54.840 0.107 0.000 0.822 396 L CB 0.695 42.890 42.059 0.226 0.000 1.186 396 L HN -0.075 nan 8.230 nan 0.000 0.436 397 K N 3.760 124.101 120.400 -0.098 0.000 2.367 397 K HA 0.488 4.809 4.320 0.000 0.000 0.194 397 K C 0.406 176.763 176.600 -0.406 0.000 1.027 397 K CA 0.404 56.605 56.287 -0.145 0.000 1.075 397 K CB 0.799 33.145 32.500 -0.257 0.000 0.845 397 K HN 0.735 nan 8.250 nan 0.000 0.529 398 G N 0.096 108.596 108.800 -0.500 0.000 2.547 398 G HA2 0.382 4.343 3.960 0.000 0.000 0.291 398 G HA3 0.382 4.343 3.960 0.000 0.000 0.291 398 G C -2.321 172.355 174.900 -0.373 0.000 1.471 398 G CA -0.642 43.928 45.100 -0.884 0.000 0.798 398 G HN 0.004 nan 8.290 nan 0.000 0.504 399 Y N 0.369 120.377 120.300 -0.487 0.000 2.421 399 Y HA 0.756 5.306 4.550 0.000 0.000 0.339 399 Y C -0.830 175.125 175.900 0.091 0.000 0.996 399 Y CA -1.157 56.934 58.100 -0.015 0.000 1.046 399 Y CB 2.115 40.698 38.460 0.205 0.000 1.226 399 Y HN 0.487 nan 8.280 nan 0.000 0.445 400 M N 6.267 125.625 119.600 -0.403 0.000 2.035 400 M HA 0.239 4.720 4.480 0.000 0.000 0.286 400 M C -0.998 175.074 176.300 -0.380 0.000 0.907 400 M CA -0.817 54.353 55.300 -0.217 0.000 0.935 400 M CB 1.489 33.973 32.600 -0.194 0.000 1.557 400 M HN 0.714 nan 8.290 nan 0.000 0.426 401 E N 3.221 123.266 120.200 -0.259 0.000 2.384 401 E HA -0.003 4.347 4.350 0.000 0.000 0.266 401 E C -0.858 175.793 176.600 0.084 0.000 1.012 401 E CA -0.290 56.026 56.400 -0.139 0.000 0.901 401 E CB 0.886 30.550 29.700 -0.061 0.000 0.967 401 E HN 0.672 nan 8.360 nan 0.000 0.435 402 W N 4.748 126.061 121.300 0.022 0.000 2.303 402 W HA 0.212 4.872 4.660 0.000 0.000 0.318 402 W C -0.532 176.089 176.519 0.170 0.000 1.362 402 W CA 0.340 57.757 57.345 0.120 0.000 1.234 402 W CB 0.357 29.968 29.460 0.252 0.000 1.248 402 W HN 0.754 nan 8.180 nan 0.000 0.546 403 S N 4.263 119.282 115.700 -1.134 0.000 3.131 403 S HA -0.283 4.188 4.470 0.000 0.000 0.767 403 S C 0.282 174.682 174.600 -0.332 0.000 0.744 403 S CA 0.186 57.770 58.200 -1.027 0.000 1.466 403 S CB -0.787 61.810 63.200 -1.005 0.000 1.035 403 S HN 0.754 nan 8.310 nan 0.000 0.730 404 L N 6.285 127.390 121.223 -0.196 0.000 2.093 404 L HA 0.321 4.661 4.340 0.000 0.000 0.208 404 L C 0.904 177.768 176.870 -0.010 0.000 1.085 404 L CA 2.351 57.191 54.840 -0.001 0.000 0.755 404 L CB -0.206 41.891 42.059 0.063 0.000 0.904 404 L HN 0.820 nan 8.230 nan 0.000 0.435 405 M N -2.352 117.198 119.600 -0.084 0.000 2.593 405 M HA 0.456 4.936 4.480 0.000 0.000 0.290 405 M C -1.265 174.985 176.300 -0.083 0.000 1.244 405 M CA -0.958 54.297 55.300 -0.076 0.000 0.857 405 M CB 1.309 33.862 32.600 -0.078 0.000 1.738 405 M HN -0.280 nan 8.290 nan 0.000 0.461 406 D N 2.913 123.272 120.400 -0.067 0.000 2.472 406 D HA 0.275 4.915 4.640 0.000 0.000 0.237 406 D C -0.667 175.727 176.300 0.157 0.000 1.141 406 D CA 0.755 54.771 54.000 0.027 0.000 0.875 406 D CB 0.398 41.166 40.800 -0.054 0.000 1.192 406 D HN 0.778 nan 8.370 nan 0.000 0.450 407 N N -0.292 118.540 118.700 0.221 0.000 3.316 407 N HA 0.281 5.021 4.740 0.000 0.000 0.300 407 N C -1.214 174.366 175.510 0.117 0.000 1.567 407 N CA -0.926 52.260 53.050 0.227 0.000 0.821 407 N CB 0.092 38.585 38.487 0.010 0.000 1.748 407 N HN 0.218 nan 8.380 nan 0.000 0.603 408 F N 0.913 120.703 119.950 -0.266 0.000 2.490 408 F HA 0.243 4.770 4.527 0.000 0.000 0.357 408 F C 0.703 176.061 175.800 -0.736 0.000 1.166 408 F CA -0.381 57.128 58.000 -0.819 0.000 1.116 408 F CB 0.260 38.730 39.000 -0.883 0.000 1.171 408 F HN 0.579 nan 8.300 nan 0.000 0.576 409 E N 7.147 126.805 120.200 -0.904 0.000 2.515 409 E HA 0.141 4.491 4.350 0.000 0.000 0.315 409 E C -0.132 176.055 176.600 -0.689 0.000 1.523 409 E CA 0.087 56.109 56.400 -0.630 0.000 1.704 409 E CB -0.592 29.007 29.700 -0.169 0.000 1.395 409 E HN 0.711 nan 8.360 nan 0.000 0.490 410 W N 0.579 121.277 121.300 -1.003 0.000 2.259 410 W HA -0.477 4.183 4.660 0.000 0.000 0.293 410 W C 1.895 178.134 176.519 -0.466 0.000 1.351 410 W CA 1.107 57.937 57.345 -0.858 0.000 1.295 410 W CB -1.707 27.412 29.460 -0.569 0.000 0.892 410 W HN 0.305 nan 8.180 nan 0.000 0.520 411 A N -0.102 122.955 122.820 0.395 0.000 2.070 411 A HA -0.158 4.162 4.320 0.000 0.000 0.220 411 A C 1.633 179.310 177.584 0.155 0.000 1.159 411 A CA 1.994 54.285 52.037 0.424 0.000 0.656 411 A CB -0.591 18.747 19.000 0.563 0.000 0.800 411 A HN 0.495 nan 8.150 nan 0.000 0.453 412 E N -0.640 119.582 120.200 0.037 0.000 2.427 412 E HA 0.206 4.556 4.350 0.000 0.000 0.196 412 E C 1.443 177.945 176.600 -0.162 0.000 1.028 412 E CA 0.657 57.042 56.400 -0.024 0.000 0.864 412 E CB -0.468 29.235 29.700 0.005 0.000 0.813 412 E HN 0.680 nan 8.360 nan 0.000 0.514 413 G N 1.010 109.562 108.800 -0.414 0.000 2.539 413 G HA2 -0.345 3.615 3.960 0.000 0.000 0.256 413 G HA3 -0.345 3.615 3.960 0.000 0.000 0.256 413 G C 0.310 174.817 174.900 -0.654 0.000 1.233 413 G CA 0.254 45.037 45.100 -0.528 0.000 0.936 413 G HN 0.271 nan 8.290 nan 0.000 0.571 414 Y N 2.007 122.168 120.300 -0.232 0.000 2.482 414 Y HA 0.327 4.877 4.550 0.000 0.000 0.270 414 Y C 2.805 178.639 175.900 -0.109 0.000 1.152 414 Y CA 1.172 59.065 58.100 -0.345 0.000 1.292 414 Y CB -0.120 37.876 38.460 -0.773 0.000 1.070 414 Y HN 0.684 nan 8.280 nan 0.000 0.528 415 G N 0.179 109.006 108.800 0.045 0.000 2.450 415 G HA2 -0.154 3.806 3.960 0.000 0.000 0.220 415 G HA3 -0.154 3.806 3.960 0.000 0.000 0.220 415 G C 0.881 175.810 174.900 0.048 0.000 1.130 415 G CA 0.497 45.636 45.100 0.066 0.000 0.760 415 G HN 0.034 nan 8.290 nan 0.000 0.557 416 M N 1.114 120.726 119.600 0.019 0.000 2.108 416 M HA 0.389 4.869 4.480 0.000 0.000 0.354 416 M C -0.294 176.050 176.300 0.074 0.000 1.229 416 M CA -0.155 55.142 55.300 -0.005 0.000 1.081 416 M CB 1.440 34.037 32.600 -0.005 0.000 1.606 416 M HN 0.001 nan 8.290 nan 0.000 0.467 417 R N 2.339 122.834 120.500 -0.008 0.000 2.255 417 R HA 0.395 4.736 4.340 0.000 0.000 0.326 417 R C -0.254 176.009 176.300 -0.061 0.000 0.986 417 R CA -0.174 55.953 56.100 0.044 0.000 0.847 417 R CB 1.030 31.349 30.300 0.032 0.000 1.111 417 R HN 0.560 nan 8.270 nan 0.000 0.452 418 F N 0.178 120.113 119.950 -0.025 0.000 2.706 418 F HA 0.252 4.779 4.527 0.000 0.000 0.308 418 F C 1.532 177.295 175.800 -0.061 0.000 1.095 418 F CA -0.280 57.711 58.000 -0.016 0.000 1.244 418 F CB 0.928 39.993 39.000 0.107 0.000 1.063 418 F HN 0.617 nan 8.300 nan 0.000 0.582 419 G N 0.048 108.896 108.800 0.079 0.000 2.537 419 G HA2 0.361 4.322 3.960 0.000 0.000 0.273 419 G HA3 0.361 4.322 3.960 0.000 0.000 0.273 419 G C 0.730 175.662 174.900 0.054 0.000 1.189 419 G CA -0.430 44.676 45.100 0.009 0.000 0.881 419 G HN 0.171 nan 8.290 nan 0.000 0.535 420 L N -0.205 121.068 121.223 0.082 0.000 2.375 420 L HA 0.142 4.482 4.340 0.000 0.000 0.215 420 L C 0.267 177.211 176.870 0.123 0.000 1.108 420 L CA 0.303 55.241 54.840 0.165 0.000 0.830 420 L CB 0.068 42.295 42.059 0.279 0.000 0.959 420 L HN 0.103 nan 8.230 nan 0.000 0.457 421 V N -0.231 119.702 119.914 0.033 0.000 2.409 421 V HA 0.210 4.330 4.120 0.000 0.000 0.291 421 V C -0.119 175.933 176.094 -0.070 0.000 1.020 421 V CA -0.820 61.428 62.300 -0.087 0.000 0.848 421 V CB 1.401 33.134 31.823 -0.149 0.000 0.990 421 V HN 0.126 nan 8.190 nan 0.000 0.430 422 H N 4.567 123.545 119.070 -0.152 0.000 2.722 422 H HA 0.429 4.985 4.556 0.000 0.000 0.328 422 H C -1.223 173.974 175.328 -0.217 0.000 1.067 422 H CA 0.051 56.004 56.048 -0.159 0.000 1.447 422 H CB 1.547 31.222 29.762 -0.144 0.000 1.469 422 H HN 0.406 nan 8.280 nan 0.000 0.544 423 V N 6.606 126.057 119.914 -0.771 0.000 2.444 423 V HA 0.032 4.152 4.120 0.000 0.000 0.294 423 V C 0.249 175.740 176.094 -1.004 0.000 1.022 423 V CA -0.919 60.970 62.300 -0.685 0.000 0.850 423 V CB 1.566 33.024 31.823 -0.608 0.000 0.992 423 V HN 0.779 nan 8.190 nan 0.000 0.426 424 D N 3.813 123.913 120.400 -0.501 0.000 2.365 424 D HA 0.135 4.775 4.640 0.000 0.000 0.237 424 D C 0.377 176.456 176.300 -0.369 0.000 1.190 424 D CA -0.185 53.619 54.000 -0.327 0.000 0.867 424 D CB 0.981 41.752 40.800 -0.048 0.000 1.050 424 D HN 0.535 nan 8.370 nan 0.000 0.491 425 Y N 1.951 122.146 120.300 -0.176 0.000 2.483 425 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 425 Y C 1.929 177.721 175.900 -0.179 0.000 1.143 425 Y CA 0.537 58.486 58.100 -0.253 0.000 1.289 425 Y CB 0.050 38.257 38.460 -0.422 0.000 0.983 425 Y HN 0.404 nan 8.280 nan 0.000 0.556 426 D N -1.217 119.183 120.400 0.001 0.000 2.183 426 D HA -0.072 4.568 4.640 0.000 0.000 0.205 426 D C 2.035 178.323 176.300 -0.019 0.000 0.962 426 D CA 1.896 55.893 54.000 -0.004 0.000 0.849 426 D CB -0.273 40.532 40.800 0.007 0.000 0.978 426 D HN 0.437 nan 8.370 nan 0.000 0.488 427 T N -2.043 112.490 114.554 -0.035 0.000 3.023 427 T HA 0.197 4.547 4.350 0.000 0.000 0.253 427 T C 1.386 176.057 174.700 -0.049 0.000 1.038 427 T CA -0.197 61.882 62.100 -0.035 0.000 0.962 427 T CB 0.214 69.063 68.868 -0.032 0.000 1.018 427 T HN 0.114 nan 8.240 nan 0.000 0.521 428 L N 0.304 121.481 121.223 -0.076 0.000 4.367 428 L HA -0.147 4.193 4.340 0.000 0.000 0.424 428 L C -0.082 176.732 176.870 -0.093 0.000 1.152 428 L CA -0.213 54.573 54.840 -0.090 0.000 0.974 428 L CB -2.118 39.913 42.059 -0.047 0.000 2.012 428 L HN 0.265 nan 8.230 nan 0.000 0.922 429 V N 0.856 120.717 119.914 -0.088 0.000 2.555 429 V HA 0.192 4.312 4.120 0.000 0.000 0.286 429 V C 1.034 177.077 176.094 -0.086 0.000 1.044 429 V CA 0.039 62.296 62.300 -0.072 0.000 1.026 429 V CB 1.358 33.151 31.823 -0.050 0.000 0.981 429 V HN 0.186 nan 8.190 nan 0.000 0.480 430 R N 3.006 123.453 120.500 -0.089 0.000 2.294 430 R HA 0.622 4.962 4.340 0.000 0.000 0.319 430 R C -0.708 175.529 176.300 -0.105 0.000 0.984 430 R CA -0.425 55.611 56.100 -0.107 0.000 0.861 430 R CB 1.501 31.724 30.300 -0.127 0.000 1.104 430 R HN 0.697 nan 8.270 nan 0.000 0.451 431 T N 4.395 118.897 114.554 -0.088 0.000 2.847 431 T HA 0.283 4.633 4.350 0.000 0.000 0.291 431 T C -2.585 172.002 174.700 -0.188 0.000 0.998 431 T CA -1.776 60.253 62.100 -0.119 0.000 0.967 431 T CB 1.972 70.784 68.868 -0.094 0.000 0.954 431 T HN 0.238 nan 8.240 nan 0.000 0.441 432 P HA 0.187 nan 4.420 nan 0.000 0.267 432 P C -0.018 177.087 177.300 -0.324 0.000 1.205 432 P CA -0.223 62.518 63.100 -0.598 0.000 0.765 432 P CB 0.562 31.588 31.700 -1.123 0.000 0.828 433 K N 2.151 122.445 120.400 -0.177 0.000 2.117 433 K HA 0.117 4.437 4.320 0.000 0.000 0.240 433 K C 0.819 177.445 176.600 0.043 0.000 1.031 433 K CA -0.454 55.812 56.287 -0.035 0.000 0.909 433 K CB 0.240 32.759 32.500 0.032 0.000 1.097 433 K HN 0.305 nan 8.250 nan 0.000 0.492 434 D N 0.284 120.771 120.400 0.145 0.000 2.178 434 D HA -0.137 4.503 4.640 0.000 0.000 0.201 434 D C 1.860 178.345 176.300 0.309 0.000 0.980 434 D CA 1.447 55.623 54.000 0.294 0.000 0.842 434 D CB -0.210 40.739 40.800 0.248 0.000 0.948 434 D HN 0.515 nan 8.370 nan 0.000 0.472 435 S N -0.230 115.606 115.700 0.226 0.000 2.399 435 S HA -0.187 4.283 4.470 0.000 0.000 0.231 435 S C 1.998 176.823 174.600 0.375 0.000 1.022 435 S CA 0.361 58.733 58.200 0.287 0.000 0.983 435 S CB -0.804 62.508 63.200 0.186 0.000 0.803 435 S HN 0.309 nan 8.310 nan 0.000 0.480 436 F N 2.084 122.072 119.950 0.065 0.000 2.051 436 F HA -0.104 4.423 4.527 0.000 0.000 0.296 436 F C 2.119 177.920 175.800 0.001 0.000 1.122 436 F CA 1.436 59.413 58.000 -0.039 0.000 1.201 436 F CB -0.564 38.237 39.000 -0.331 0.000 0.978 436 F HN 0.099 nan 8.300 nan 0.000 0.472 437 Y N -1.400 119.130 120.300 0.383 0.000 2.274 437 Y HA -0.216 4.334 4.550 0.000 0.000 0.290 437 Y C 2.129 178.093 175.900 0.106 0.000 1.145 437 Y CA 1.316 59.538 58.100 0.203 0.000 1.203 437 Y CB -1.484 37.111 38.460 0.225 0.000 0.984 437 Y HN 0.393 nan 8.280 nan 0.000 0.533 438 W N -0.550 120.853 121.300 0.172 0.000 2.378 438 W HA -0.281 4.379 4.660 0.000 0.000 0.313 438 W C 2.361 178.898 176.519 0.030 0.000 1.197 438 W CA 1.746 59.146 57.345 0.091 0.000 1.304 438 W CB -1.060 28.468 29.460 0.114 0.000 1.148 438 W HN 0.120 nan 8.180 nan 0.000 0.494 439 Y N 2.084 122.362 120.300 -0.037 0.000 2.207 439 Y HA -0.253 4.298 4.550 0.000 0.000 0.287 439 Y C 2.574 178.158 175.900 -0.528 0.000 1.156 439 Y CA 2.473 60.358 58.100 -0.359 0.000 1.182 439 Y CB -0.993 37.448 38.460 -0.031 0.000 0.979 439 Y HN 0.106 nan 8.280 nan 0.000 0.521 440 K N -0.573 119.557 120.400 -0.451 0.000 2.032 440 K HA -0.151 4.169 4.320 0.000 0.000 0.209 440 K C 2.326 178.611 176.600 -0.525 0.000 1.048 440 K CA 1.643 57.615 56.287 -0.524 0.000 0.927 440 K CB -0.759 31.532 32.500 -0.350 0.000 0.712 440 K HN 0.412 nan 8.250 nan 0.000 0.441 441 G N 0.408 108.929 108.800 -0.464 0.000 2.408 441 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 441 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 441 G C 1.480 175.961 174.900 -0.698 0.000 1.150 441 G CA 0.836 45.642 45.100 -0.491 0.000 0.776 441 G HN 0.213 nan 8.290 nan 0.000 0.542 442 V N 1.242 120.608 119.914 -0.913 0.000 2.343 442 V HA -0.148 3.972 4.120 0.000 0.000 0.247 442 V C 2.777 178.166 176.094 -1.175 0.000 1.051 442 V CA 1.484 63.164 62.300 -1.033 0.000 1.036 442 V CB -0.379 30.739 31.823 -1.174 0.000 0.654 442 V HN 0.397 nan 8.190 nan 0.000 0.451 443 I N -0.052 119.731 120.570 -1.312 0.000 2.226 443 I HA -0.233 3.937 4.170 0.000 0.000 0.245 443 I C 2.721 178.395 176.117 -0.738 0.000 1.100 443 I CA 1.792 62.276 61.300 -1.361 0.000 1.374 443 I CB -0.474 36.888 38.000 -1.062 0.000 1.057 443 I HN 0.335 nan 8.210 nan 0.000 0.413 444 S N 0.728 116.083 115.700 -0.576 0.000 2.356 444 S HA -0.167 4.303 4.470 0.000 0.000 0.223 444 S C 2.220 176.619 174.600 -0.336 0.000 1.032 444 S CA 1.382 59.362 58.200 -0.366 0.000 1.005 444 S CB -0.106 62.904 63.200 -0.316 0.000 0.867 444 S HN 0.305 nan 8.310 nan 0.000 0.449 445 R N -0.287 119.904 120.500 -0.515 0.000 2.066 445 R HA 0.084 4.424 4.340 0.000 0.000 0.232 445 R C 1.906 177.969 176.300 -0.395 0.000 1.131 445 R CA 0.940 56.649 56.100 -0.652 0.000 0.955 445 R CB -0.449 29.027 30.300 -1.373 0.000 0.851 445 R HN 0.599 nan 8.270 nan 0.000 0.432 446 G N -0.759 107.847 108.800 -0.324 0.000 2.175 446 G HA2 -0.181 3.780 3.960 0.000 0.000 0.244 446 G HA3 -0.181 3.780 3.960 0.000 0.000 0.244 446 G C -0.178 174.964 174.900 0.404 0.000 0.982 446 G CA 0.319 45.508 45.100 0.148 0.000 0.641 446 G HN 0.378 nan 8.290 nan 0.000 0.527 447 W N -2.069 119.315 121.300 0.140 0.000 3.039 447 W HA 0.819 5.479 4.660 0.000 0.000 0.354 447 W C -1.735 174.867 176.519 0.138 0.000 1.206 447 W CA -1.753 55.724 57.345 0.220 0.000 1.134 447 W CB 1.006 30.537 29.460 0.118 0.000 1.493 447 W HN 0.446 nan 8.180 nan 0.000 0.591 448 L N 2.384 123.947 121.223 0.567 0.000 2.439 448 L HA 0.349 4.689 4.340 0.000 0.000 0.270 448 L C -1.126 176.059 176.870 0.525 0.000 0.972 448 L CA -0.258 54.825 54.840 0.404 0.000 0.836 448 L CB 1.485 43.789 42.059 0.409 0.000 1.255 448 L HN 0.413 nan 8.230 nan 0.000 0.404 449 D N 5.092 125.758 120.400 0.445 0.000 2.500 449 D HA 0.382 5.022 4.640 0.000 0.000 0.219 449 D C -0.979 175.501 176.300 0.299 0.000 1.137 449 D CA 0.073 54.296 54.000 0.371 0.000 0.946 449 D CB 0.304 41.350 40.800 0.411 0.000 1.022 449 D HN 0.352 nan 8.370 nan 0.000 0.518 450 L N 0.000 121.423 121.223 0.333 0.000 2.949 450 L HA 0.000 4.340 4.340 0.000 0.000 0.249 450 L CA 0.000 55.023 54.840 0.305 0.000 0.813 450 L CB 0.000 42.261 42.059 0.336 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502