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_E 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 0.000 174.394 174.600 -0.344 0.000 1.055 2 S CA 0.000 58.098 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 6.018 126.401 120.570 -0.311 0.000 2.337 3 I HA 0.304 4.475 4.170 0.001 0.000 0.291 3 I C -0.033 175.878 176.117 -0.344 0.000 1.046 3 I CA -0.352 60.806 61.300 -0.235 0.000 1.324 3 I CB 0.502 38.375 38.000 -0.213 0.000 1.409 3 I HN 0.559 nan 8.210 nan 0.000 0.494 4 H N 7.140 126.267 119.070 0.096 0.000 2.685 4 H HA 0.288 4.845 4.556 0.001 0.000 0.286 4 H C -0.229 175.115 175.328 0.028 0.000 1.102 4 H CA -0.786 55.265 56.048 0.006 0.000 1.254 4 H CB 1.188 30.970 29.762 0.033 0.000 1.397 4 H HN 0.462 nan 8.280 nan 0.000 0.473 5 M N 2.780 122.369 119.600 -0.018 0.000 2.255 5 M HA 0.316 4.797 4.480 0.001 0.000 0.336 5 M C -1.314 174.849 176.300 -0.229 0.000 1.135 5 M CA -0.084 55.229 55.300 0.022 0.000 1.145 5 M CB 0.312 32.895 32.600 -0.029 0.000 1.473 5 M HN 0.314 nan 8.290 nan 0.000 0.462 6 F N 3.050 123.047 119.950 0.079 0.000 2.565 6 F HA 0.577 5.104 4.527 0.001 0.000 0.313 6 F C -2.036 173.773 175.800 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 -0.012 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 0.860 32.698 31.700 0.230 0.000 0.836 8 S N 1.672 117.500 115.700 0.214 0.000 2.383 8 S HA -0.164 4.307 4.470 0.001 0.000 0.229 8 S C 1.159 175.888 174.600 0.215 0.000 1.030 8 S CA 1.708 60.034 58.200 0.209 0.000 1.002 8 S CB -0.731 62.558 63.200 0.148 0.000 0.829 8 S HN 0.645 nan 8.310 nan 0.000 0.467 9 D N -0.372 120.145 120.400 0.194 0.000 2.370 9 D HA 0.000 4.641 4.640 0.001 0.000 0.230 9 D C 0.063 176.467 176.300 0.173 0.000 1.143 9 D CA -0.446 53.652 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 2.219 122.191 119.950 0.037 0.000 2.538 10 F HA 0.146 4.673 4.527 0.001 0.000 0.371 10 F C 0.706 176.395 175.800 -0.185 0.000 1.087 10 F CA -0.377 57.558 58.000 -0.109 0.000 1.250 10 F CB 0.730 39.588 39.000 -0.236 0.000 1.110 10 F HN -0.297 nan 8.300 nan 0.000 0.570 11 K N 7.003 127.019 120.400 -0.640 0.000 2.219 11 K HA 0.065 4.385 4.320 0.001 0.000 0.280 11 K C -1.217 175.125 176.600 -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 32.669 32.500 -0.215 0.000 1.261 11 K HN 0.577 nan 8.250 nan 0.000 0.445 12 W N 1.571 122.845 121.300 -0.043 0.000 2.287 12 W HA 0.343 5.004 4.660 0.002 0.000 0.313 12 W C 0.887 177.432 176.519 0.044 0.000 1.267 12 W CA -0.111 57.261 57.345 0.044 0.000 1.201 12 W CB 1.383 30.821 29.460 -0.037 0.000 1.196 12 W HN 0.633 nan 8.180 nan 0.000 0.536 13 G N 0.561 109.601 108.800 0.400 0.000 2.682 13 G HA2 0.620 4.580 3.960 0.001 0.000 0.303 13 G HA3 0.620 4.580 3.960 0.001 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 -1.154 118.926 119.914 0.278 0.000 3.147 14 V HA 0.899 5.019 4.120 0.001 0.000 0.306 14 V C -0.867 175.355 176.094 0.213 0.000 1.209 14 V CA 0.085 62.535 62.300 0.251 0.000 1.023 14 V CB 1.895 33.888 31.823 0.283 0.000 1.059 14 V HN 1.984 nan 8.190 nan 0.000 0.435 15 A N 2.636 125.530 122.820 0.124 0.000 2.469 15 A HA 1.039 5.360 4.320 0.001 0.000 0.299 15 A C -0.307 177.223 177.584 -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 -2.393 112.150 114.554 -0.018 0.000 2.696 16 T HA 0.887 5.237 4.350 0.001 0.000 0.291 16 T C -0.529 174.239 174.700 0.113 0.000 1.095 16 T CA -0.180 61.857 62.100 -0.104 0.000 1.026 16 T CB 1.442 70.329 68.868 0.033 0.000 1.390 16 T HN 2.268 nan 8.240 nan 0.000 0.513 17 A N -0.364 122.476 122.820 0.035 0.000 2.455 17 A HA 0.881 5.202 4.320 0.001 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 4.092 4.320 0.001 0.000 0.218 18 A C 1.818 179.476 177.584 0.123 0.000 1.233 18 A CA 2.535 54.691 52.037 0.199 0.000 0.655 18 A CB -1.332 17.848 19.000 0.300 0.000 0.839 18 A HN 1.639 nan 8.150 nan 0.000 0.454 19 Y N 0.793 121.092 120.300 -0.001 0.000 2.403 19 Y HA -0.164 4.387 4.550 0.001 0.000 0.291 19 Y C 2.502 178.249 175.900 -0.255 0.000 1.143 19 Y CA 2.004 60.052 58.100 -0.087 0.000 1.257 19 Y CB -0.200 38.256 38.460 -0.008 0.000 0.984 19 Y HN 0.505 nan 8.280 nan 0.000 0.550 20 Q N -0.628 118.984 119.800 -0.312 0.000 2.245 20 Q HA -0.011 4.329 4.340 0.001 0.000 0.201 20 Q C 1.901 177.791 176.000 -0.184 0.000 0.955 20 Q CA 1.688 57.273 55.803 -0.363 0.000 0.870 20 Q CB 0.182 28.690 28.738 -0.384 0.000 0.945 20 Q HN 0.752 nan 8.270 nan 0.000 0.461 21 I N -4.290 116.210 120.570 -0.116 0.000 4.338 21 I HA 0.147 4.317 4.170 0.001 0.000 0.315 21 I C 1.580 177.676 176.117 -0.035 0.000 1.262 21 I CA -0.063 61.214 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 2.490 122.675 120.200 -0.024 0.000 2.035 22 E HA 0.029 4.380 4.350 0.001 0.000 0.204 22 E C 1.437 177.962 176.600 -0.126 0.000 1.025 22 E CA 1.695 58.076 56.400 -0.032 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 0.001 0.000 0.224 23 G HA3 -0.147 3.814 3.960 0.001 0.000 0.224 23 G C 0.236 175.018 174.900 -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 -2.296 120.443 122.820 -0.135 0.000 2.640 24 A HA -0.002 4.318 4.320 0.001 0.000 0.300 24 A C 1.198 178.652 177.584 -0.217 0.000 1.499 24 A CA 2.311 54.224 52.037 -0.206 0.000 0.759 24 A CB -2.047 16.637 19.000 -0.528 0.000 1.048 24 A HN 2.596 nan 8.150 nan 0.000 0.450 25 Y N -1.144 119.057 120.300 -0.166 0.000 2.333 25 Y HA 0.055 4.606 4.550 0.001 0.000 0.290 25 Y C 1.140 177.014 175.900 -0.042 0.000 1.144 25 Y CA 1.378 59.435 58.100 -0.071 0.000 1.228 25 Y CB -0.242 38.243 38.460 0.042 0.000 0.985 25 Y HN 0.428 nan 8.280 nan 0.000 0.542 26 N N 1.115 119.262 118.700 -0.921 0.000 2.538 26 N HA 0.161 4.901 4.740 0.001 0.000 0.291 26 N C -1.401 173.897 175.510 -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 37.892 38.487 -1.053 0.000 1.255 26 N HN 0.562 nan 8.380 nan 0.000 0.509 27 E N -0.513 119.524 120.200 -0.272 0.000 2.336 27 E HA 0.246 4.596 4.350 0.001 0.000 0.267 27 E C -0.778 175.750 176.600 -0.121 0.000 0.906 27 E CA -0.769 55.539 56.400 -0.153 0.000 0.781 27 E CB 1.202 30.847 29.700 -0.091 0.000 1.261 27 E HN 0.068 nan 8.360 nan 0.000 0.436 28 D N 0.948 121.339 120.400 -0.015 0.000 2.701 28 D HA -0.204 4.437 4.640 0.001 0.000 0.235 28 D C 0.669 176.981 176.300 0.021 0.000 1.155 28 D CA 1.603 55.627 54.000 0.041 0.000 0.649 28 D CB -1.268 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 0.001 0.000 0.251 29 G HA3 -0.404 3.556 3.960 0.001 0.000 0.251 29 G C 0.344 175.242 174.900 -0.002 0.000 1.008 29 G CA 0.525 45.624 45.100 -0.001 0.000 0.724 29 G HN 0.661 nan 8.290 nan 0.000 0.514 30 R N 0.542 121.017 120.500 -0.042 0.000 2.442 30 R HA 0.475 4.816 4.340 0.001 0.000 0.291 30 R C 1.056 177.347 176.300 -0.015 0.000 1.069 30 R CA 0.373 56.460 56.100 -0.022 0.000 1.022 30 R CB 0.127 30.380 30.300 -0.078 0.000 0.976 30 R HN 0.316 nan 8.270 nan 0.000 0.443 31 G N 3.685 112.498 108.800 0.021 0.000 2.476 31 G HA2 0.259 4.220 3.960 0.001 0.000 0.286 31 G HA3 0.259 4.220 3.960 0.001 0.000 0.286 31 G C -0.078 174.847 174.900 0.042 0.000 1.177 31 G CA -0.823 44.285 45.100 0.013 0.000 0.870 31 G HN 0.457 nan 8.290 nan 0.000 0.528 32 M N 0.897 120.527 119.600 0.049 0.000 2.243 32 M HA 0.244 4.724 4.480 0.001 0.000 0.341 32 M C 0.877 177.206 176.300 0.050 0.000 1.130 32 M CA -0.277 55.082 55.300 0.098 0.000 1.162 32 M CB 0.981 33.651 32.600 0.116 0.000 1.497 32 M HN 0.649 nan 8.290 nan 0.000 0.456 33 S N 2.099 117.837 115.700 0.063 0.000 2.739 33 S HA 0.574 5.045 4.470 0.001 0.000 0.306 33 S C 1.163 175.765 174.600 0.003 0.000 1.115 33 S CA -0.941 57.278 58.200 0.032 0.000 0.985 33 S CB 0.945 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 -2.870 117.697 120.570 -0.005 0.000 2.454 34 I HA 0.030 4.200 4.170 0.001 0.000 0.254 34 I C 1.660 177.676 176.117 -0.167 0.000 1.156 34 I CA 0.995 62.245 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 2.159 123.369 121.300 -0.150 0.000 2.518 35 W HA -0.028 4.632 4.660 0.001 0.000 0.273 35 W C 1.959 178.273 176.519 -0.342 0.000 1.247 35 W CA 1.114 58.311 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 0.001 0.000 0.197 36 D C 2.107 178.252 176.300 -0.259 0.000 0.984 36 D CA 2.119 55.993 54.000 -0.210 0.000 0.826 36 D CB -0.419 40.410 40.800 0.048 0.000 0.973 36 D HN -0.071 nan 8.370 nan 0.000 0.460 37 T N 0.089 114.626 114.554 -0.029 0.000 2.674 37 T HA -0.169 4.182 4.350 0.001 0.000 0.265 37 T C 1.622 176.353 174.700 0.051 0.000 1.039 37 T CA 0.726 62.857 62.100 0.052 0.000 1.150 37 T CB -0.537 68.357 68.868 0.043 0.000 0.864 37 T HN 0.094 nan 8.240 nan 0.000 0.427 38 F N 2.173 122.030 119.950 -0.156 0.000 2.069 38 F HA -0.084 4.443 4.527 0.001 0.000 0.298 38 F C 2.540 178.323 175.800 -0.029 0.000 1.113 38 F CA 1.229 59.122 58.000 -0.179 0.000 1.214 38 F CB -0.748 37.959 39.000 -0.487 0.000 0.978 38 F HN 0.145 nan 8.300 nan 0.000 0.474 39 A N -1.015 121.919 122.820 0.190 0.000 1.972 39 A HA -0.238 4.082 4.320 0.001 0.000 0.219 39 A C 1.884 179.513 177.584 0.075 0.000 1.169 39 A CA 1.966 54.117 52.037 0.191 0.000 0.635 39 A CB -1.409 17.732 19.000 0.236 0.000 0.810 39 A HN 0.702 nan 8.150 nan 0.000 0.446 40 H N -0.936 118.162 119.070 0.046 0.000 2.529 40 H HA 0.033 4.590 4.556 0.001 0.000 0.277 40 H C 0.048 175.360 175.328 -0.027 0.000 0.999 40 H CA 0.350 56.402 56.048 0.006 0.000 1.256 40 H CB 0.100 29.873 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 0.001 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 0.881 63.959 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 2.861 111.629 108.800 -0.053 0.000 2.199 43 G HA2 -0.266 3.695 3.960 0.001 0.000 0.254 43 G HA3 -0.266 3.695 3.960 0.001 0.000 0.254 43 G C 1.257 176.096 174.900 -0.102 0.000 0.982 43 G CA 0.010 45.077 45.100 -0.056 0.000 0.632 43 G HN 0.443 nan 8.290 nan 0.000 0.529 44 K N -0.330 119.942 120.400 -0.214 0.000 2.137 44 K HA 0.342 4.662 4.320 0.001 0.000 0.202 44 K C 1.103 177.613 176.600 -0.149 0.000 1.052 44 K CA 0.947 56.977 56.287 -0.429 0.000 0.961 44 K CB 0.203 32.016 32.500 -1.145 0.000 0.741 44 K HN 0.423 nan 8.250 nan 0.000 0.452 45 V N 1.760 121.667 119.914 -0.011 0.000 2.680 45 V HA 0.211 4.332 4.120 0.001 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 2.182 34.191 31.823 0.312 0.000 1.001 45 V HN 0.058 nan 8.190 nan 0.000 0.431 46 K N 3.754 124.211 120.400 0.095 0.000 2.472 46 K HA -0.010 4.311 4.320 0.001 0.000 0.280 46 K C 0.816 177.459 176.600 0.071 0.000 1.028 46 K CA 0.594 56.921 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 4.530 4.740 0.001 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 0.998 nan 8.380 nan 0.000 0.593 48 G N 0.010 108.863 108.800 0.088 0.000 2.149 48 G HA2 -0.262 3.698 3.960 0.001 0.000 0.235 48 G HA3 -0.262 3.698 3.960 0.001 0.000 0.235 48 G C -0.381 174.603 174.900 0.140 0.000 1.018 48 G CA 0.394 45.552 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 5.154 4.640 0.001 0.000 0.242 49 D C 0.764 177.238 176.300 0.290 0.000 1.153 49 D CA 0.716 54.874 54.000 0.263 0.000 0.918 49 D CB 0.851 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 -2.683 116.072 118.700 0.092 0.000 2.708 50 N HA 0.394 5.134 4.740 0.001 0.000 0.257 50 N C 0.031 175.085 175.510 -0.760 0.000 1.373 50 N CA -1.075 51.771 53.050 -0.341 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 -0.405 107.675 108.800 -1.199 0.000 3.379 51 G HA2 -0.025 3.936 3.960 0.001 0.000 0.253 51 G HA3 -0.025 3.936 3.960 0.001 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 0.536 nan 8.290 nan 0.000 0.524 52 N N 0.230 118.638 118.700 -0.486 0.000 2.069 52 N HA -0.127 4.613 4.740 0.001 0.000 0.191 52 N C 2.102 177.554 175.510 -0.097 0.000 1.031 52 N CA 1.380 54.201 53.050 -0.383 0.000 0.852 52 N CB -0.001 38.280 38.487 -0.343 0.000 1.018 52 N HN 0.276 nan 8.380 nan 0.000 0.423 53 V N -0.854 118.992 119.914 -0.114 0.000 3.013 53 V HA 0.383 4.503 4.120 0.001 0.000 0.238 53 V C 1.316 177.355 176.094 -0.091 0.000 1.161 53 V CA 0.679 62.941 62.300 -0.063 0.000 1.170 53 V CB -0.481 31.321 31.823 -0.035 0.000 0.917 53 V HN 0.406 nan 8.190 nan 0.000 0.478 54 A N 0.182 122.949 122.820 -0.089 0.000 5.236 54 A HA -0.396 3.924 4.320 0.001 0.000 0.326 54 A C 1.481 179.080 177.584 0.025 0.000 1.825 54 A CA 2.136 54.174 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 -0.414 118.904 119.300 0.029 0.000 3.038 55 C HA 0.499 4.959 4.460 0.001 0.000 0.279 55 C C 0.981 175.968 174.990 -0.005 0.000 1.276 55 C CA 0.964 59.996 59.018 0.023 0.000 1.697 55 C CB -0.576 27.180 27.740 0.026 0.000 2.032 55 C HN 1.068 nan 8.230 nan 0.000 0.636 56 D N 0.581 120.968 120.400 -0.023 0.000 2.945 56 D HA -0.168 4.473 4.640 0.001 0.000 0.225 56 D C 1.158 177.443 176.300 -0.025 0.000 1.158 56 D CA 0.959 54.941 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 -1.233 114.463 115.700 -0.007 0.000 2.469 57 S HA -0.165 4.306 4.470 0.001 0.000 0.238 57 S C 1.339 175.971 174.600 0.053 0.000 0.998 57 S CA 0.801 59.028 58.200 0.045 0.000 0.957 57 S CB -0.257 62.999 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 -0.289 0.000 2.293 58 Y HA -0.126 4.425 4.550 0.001 0.000 0.291 58 Y C 1.670 177.376 175.900 -0.324 0.000 1.137 58 Y CA 1.537 59.260 58.100 -0.629 0.000 1.202 58 Y CB -0.197 37.764 38.460 -0.831 0.000 0.990 58 Y HN 0.468 nan 8.280 nan 0.000 0.537 59 H N -1.377 117.673 119.070 -0.033 0.000 2.594 59 H HA 0.355 4.911 4.556 0.001 0.000 0.279 59 H C 0.324 175.635 175.328 -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 0.053 nan 8.280 nan 0.000 0.537 60 R N 0.585 121.133 120.500 0.079 0.000 2.834 60 R HA 0.146 4.486 4.340 0.001 0.000 0.362 60 R C 0.389 176.704 176.300 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 0.001 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 0.085 120.259 120.200 -0.042 0.000 2.085 62 E HA -0.243 4.107 4.350 0.001 0.000 0.194 62 E C 2.188 178.757 176.600 -0.051 0.000 0.994 62 E CA 1.573 57.945 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 0.718 nan 8.360 nan 0.000 0.453 63 E N 0.338 120.512 120.200 -0.043 0.000 2.072 63 E HA -0.209 4.141 4.350 0.001 0.000 0.191 63 E C 1.221 177.779 176.600 -0.069 0.000 0.985 63 E CA 1.259 57.629 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 -0.136 120.218 120.400 -0.076 0.000 2.092 64 D HA -0.156 4.485 4.640 0.001 0.000 0.193 64 D C 2.012 178.205 176.300 -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 0.570 120.383 119.914 -0.169 0.000 2.490 65 V HA -0.242 3.879 4.120 0.001 0.000 0.250 65 V C 2.397 178.426 176.094 -0.108 0.000 1.061 65 V CA 1.452 63.650 62.300 -0.170 0.000 1.064 65 V CB -0.502 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 0.213 119.968 119.800 -0.075 0.000 2.084 66 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 66 Q C 2.026 178.020 176.000 -0.010 0.000 0.978 66 Q CA 1.805 57.584 55.803 -0.040 0.000 0.844 66 Q CB -0.462 28.254 28.738 -0.037 0.000 0.898 66 Q HN 0.619 nan 8.270 nan 0.000 0.426 67 L N -0.462 120.748 121.223 -0.022 0.000 2.046 67 L HA -0.184 4.156 4.340 0.001 0.000 0.208 67 L C 2.297 179.246 176.870 0.131 0.000 1.077 67 L CA 0.940 55.816 54.840 0.059 0.000 0.747 67 L CB -0.467 41.592 42.059 -0.000 0.000 0.896 67 L HN 0.273 nan 8.230 nan 0.000 0.432 68 L N 0.106 121.313 121.223 -0.026 0.000 2.046 68 L HA -0.219 4.121 4.340 0.001 0.000 0.208 68 L C 2.692 179.540 176.870 -0.038 0.000 1.077 68 L CA 1.581 56.375 54.840 -0.075 0.000 0.747 68 L CB -0.522 41.396 42.059 -0.235 0.000 0.896 68 L HN 0.365 nan 8.230 nan 0.000 0.432 69 K N -1.160 119.223 120.400 -0.028 0.000 2.228 69 K HA -0.084 4.237 4.320 0.001 0.000 0.202 69 K C 1.227 177.830 176.600 0.006 0.000 1.051 69 K CA 1.092 57.368 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 0.162 nan 8.250 nan 0.000 0.458 70 D N 1.327 121.769 120.400 0.070 0.000 2.149 70 D HA -0.091 4.549 4.640 0.001 0.000 0.201 70 D C 1.759 178.100 176.300 0.068 0.000 0.972 70 D CA 0.684 54.769 54.000 0.143 0.000 0.835 70 D CB -0.019 40.951 40.800 0.283 0.000 0.966 70 D HN 0.110 nan 8.370 nan 0.000 0.476 71 L N 0.138 121.336 121.223 -0.042 0.000 2.291 71 L HA 0.106 4.447 4.340 0.001 0.000 0.214 71 L C 1.438 178.115 176.870 -0.322 0.000 1.120 71 L CA 1.534 56.112 54.840 -0.437 0.000 0.799 71 L CB -0.387 41.406 42.059 -0.443 0.000 0.925 71 L HN 0.230 nan 8.230 nan 0.000 0.446 72 G N -1.059 107.635 108.800 -0.176 0.000 2.136 72 G HA2 -0.242 3.718 3.960 0.001 0.000 0.242 72 G HA3 -0.242 3.718 3.960 0.001 0.000 0.242 72 G C 0.390 175.205 174.900 -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 0.629 120.479 119.914 -0.108 0.000 2.673 73 V HA 0.230 4.351 4.120 0.001 0.000 0.303 73 V C 1.514 177.630 176.094 0.036 0.000 1.046 73 V CA 0.719 63.008 62.300 -0.019 0.000 1.126 73 V CB 1.295 33.141 31.823 0.039 0.000 0.934 73 V HN 0.306 nan 8.190 nan 0.000 0.487 74 K N 3.560 124.015 120.400 0.090 0.000 2.334 74 K HA 0.251 4.571 4.320 0.001 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 0.639 33.203 32.500 0.107 0.000 0.837 74 K HN 0.460 nan 8.250 nan 0.000 0.510 75 V N 1.064 121.052 119.914 0.123 0.000 2.841 75 V HA 0.283 4.404 4.120 0.001 0.000 0.310 75 V C -1.634 174.603 176.094 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 34.040 31.823 0.091 0.000 1.014 75 V HN 0.092 nan 8.190 nan 0.000 0.425 76 Y N 4.321 124.693 120.300 0.121 0.000 2.326 76 Y HA 0.632 5.182 4.550 0.001 0.000 0.329 76 Y C -0.227 175.822 175.900 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 7.090 127.470 120.500 -0.199 0.000 2.255 77 R HA 0.553 4.893 4.340 0.001 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 0.419 30.556 30.300 -0.272 0.000 1.111 77 R HN 0.605 nan 8.270 nan 0.000 0.452 78 F N 0.546 120.222 119.950 -0.457 0.000 2.675 78 F HA 0.667 5.194 4.527 0.001 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 1.278 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 1.269 117.004 115.700 0.059 0.000 2.600 79 S HA 0.780 5.250 4.470 0.001 0.000 0.300 79 S C -1.184 173.485 174.600 0.115 0.000 1.087 79 S CA -0.803 57.399 58.200 0.004 0.000 0.965 79 S CB 1.659 64.916 63.200 0.094 0.000 1.089 79 S HN 0.662 nan 8.310 nan 0.000 0.496 80 I N 2.405 122.974 120.570 -0.001 0.000 2.353 80 I HA 0.321 4.491 4.170 0.001 0.000 0.293 80 I C 0.632 176.861 176.117 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 39.211 38.000 -0.191 0.000 1.387 80 I HN 0.847 nan 8.210 nan 0.000 0.478 81 S N 6.579 122.476 115.700 0.329 0.000 2.423 81 S HA 0.021 4.492 4.470 0.001 0.000 0.302 81 S C 0.948 175.788 174.600 0.400 0.000 1.143 81 S CA -0.436 58.005 58.200 0.403 0.000 1.080 81 S CB -0.056 63.412 63.200 0.446 0.000 1.081 81 S HN 0.610 nan 8.310 nan 0.000 0.522 82 W N 7.039 128.383 121.300 0.074 0.000 2.302 82 W HA -0.054 4.606 4.660 0.001 0.000 0.320 82 W C -1.703 174.775 176.519 -0.068 0.000 1.241 82 W CA 1.197 58.398 57.345 -0.239 0.000 1.264 82 W CB -1.922 27.286 29.460 -0.421 0.000 1.154 82 W HN 0.606 nan 8.180 nan 0.000 0.483 83 P HA -0.129 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 1.919 65.079 63.100 0.100 0.000 0.779 83 P CB -0.309 31.431 31.700 0.068 0.000 0.780 84 R N 0.083 120.734 120.500 0.252 0.000 2.200 84 R HA -0.017 4.324 4.340 0.001 0.000 0.208 84 R C 1.620 178.105 176.300 0.308 0.000 1.033 84 R CA 1.065 57.321 56.100 0.259 0.000 1.000 84 R CB -0.081 30.421 30.300 0.336 0.000 0.906 84 R HN 0.159 nan 8.270 nan 0.000 0.462 85 V N -2.696 117.433 119.914 0.360 0.000 3.263 85 V HA 0.292 4.413 4.120 0.001 0.000 0.248 85 V C 0.695 176.958 176.094 0.280 0.000 1.145 85 V CA 0.327 62.836 62.300 0.348 0.000 1.107 85 V CB 0.369 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 0.992 122.386 121.223 0.285 0.000 2.514 86 L HA 0.440 4.780 4.340 0.001 0.000 0.257 86 L C -2.085 174.854 176.870 0.115 0.000 1.101 86 L CA -1.327 53.648 54.840 0.224 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 -0.203 nan 4.420 nan 0.000 0.217 87 P C 0.894 178.169 177.300 -0.041 0.000 1.148 87 P CA 1.274 64.387 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 -2.373 117.404 119.800 -0.040 0.000 2.247 88 Q HA 0.262 4.603 4.340 0.001 0.000 0.204 88 Q C 1.629 177.539 176.000 -0.151 0.000 0.872 88 Q CA 0.741 56.496 55.803 -0.081 0.000 0.951 88 Q CB -0.044 28.670 28.738 -0.038 0.000 1.099 88 Q HN 0.279 nan 8.270 nan 0.000 0.501 89 G N 0.888 109.570 108.800 -0.196 0.000 2.284 89 G HA2 -0.276 3.685 3.960 0.001 0.000 0.247 89 G HA3 -0.276 3.685 3.960 0.001 0.000 0.247 89 G C 0.452 175.412 174.900 0.100 0.000 1.012 89 G CA 0.808 45.702 45.100 -0.343 0.000 0.618 89 G HN 0.487 nan 8.290 nan 0.000 0.521 90 T N -1.835 112.759 114.554 0.066 0.000 2.853 90 T HA 0.692 5.043 4.350 0.001 0.000 0.311 90 T C 0.895 175.639 174.700 0.073 0.000 1.307 90 T CA 1.664 63.832 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 2.268 nan 8.240 nan 0.000 0.497 91 G N 2.386 111.231 108.800 0.076 0.000 2.650 91 G HA2 -0.180 3.780 3.960 0.001 0.000 0.264 91 G HA3 -0.180 3.780 3.960 0.001 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 0.609 120.842 120.200 0.055 0.000 2.585 92 E HA 0.314 4.665 4.350 0.001 0.000 0.252 92 E C 0.164 176.814 176.600 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 5.391 125.360 119.914 0.090 0.000 2.406 93 V HA 0.039 4.160 4.120 0.001 0.000 0.272 93 V C 0.316 176.481 176.094 0.118 0.000 1.043 93 V CA -0.634 61.737 62.300 0.117 0.000 0.915 93 V CB 1.113 33.005 31.823 0.114 0.000 0.988 93 V HN 0.608 nan 8.190 nan 0.000 0.466 94 N N 4.174 122.959 118.700 0.142 0.000 2.482 94 N HA 0.140 4.881 4.740 0.001 0.000 0.242 94 N C 1.151 176.760 175.510 0.166 0.000 1.100 94 N CA -0.037 53.096 53.050 0.138 0.000 0.946 94 N CB 0.229 38.800 38.487 0.140 0.000 1.227 94 N HN 0.563 nan 8.380 nan 0.000 0.508 95 R N 2.948 123.532 120.500 0.139 0.000 2.152 95 R HA -0.118 4.223 4.340 0.001 0.000 0.232 95 R C 1.440 177.838 176.300 0.164 0.000 1.117 95 R CA 1.458 57.647 56.100 0.147 0.000 0.981 95 R CB -0.064 30.297 30.300 0.102 0.000 0.870 95 R HN 0.624 nan 8.270 nan 0.000 0.451 96 A N 0.063 122.974 122.820 0.152 0.000 1.933 96 A HA -0.081 4.240 4.320 0.001 0.000 0.218 96 A C 2.250 179.972 177.584 0.230 0.000 1.175 96 A CA 1.692 53.829 52.037 0.166 0.000 0.628 96 A CB -0.985 18.103 19.000 0.146 0.000 0.814 96 A HN 0.555 nan 8.150 nan 0.000 0.444 97 G N -0.251 108.702 108.800 0.254 0.000 2.404 97 G HA2 -0.122 3.838 3.960 0.001 0.000 0.215 97 G HA3 -0.122 3.838 3.960 0.001 0.000 0.215 97 G C 1.534 176.666 174.900 0.387 0.000 1.174 97 G CA 0.922 46.216 45.100 0.324 0.000 0.780 97 G HN 0.418 nan 8.290 nan 0.000 0.537 98 L N 0.571 122.037 121.223 0.406 0.000 2.127 98 L HA -0.080 4.261 4.340 0.001 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 -0.858 119.724 120.400 0.303 0.000 2.117 99 D HA -0.248 4.392 4.640 0.001 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 0.211 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 0.734 121.014 120.300 -0.033 0.000 2.114 100 Y HA -0.310 4.240 4.550 0.001 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 -0.419 119.852 120.300 -0.049 0.000 2.274 101 Y HA -0.227 4.324 4.550 0.001 0.000 0.290 101 Y C 2.824 178.619 175.900 -0.175 0.000 1.145 101 Y CA 1.714 59.707 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 4.474 4.556 0.001 0.000 0.301 102 H C 2.394 177.701 175.328 -0.035 0.000 1.082 102 H CA 1.523 57.603 56.048 0.053 0.000 1.342 102 H CB 0.004 29.811 29.762 0.074 0.000 1.389 102 H HN 0.269 nan 8.280 nan 0.000 0.511 103 R N 0.519 121.032 120.500 0.022 0.000 2.081 103 R HA -0.125 4.216 4.340 0.001 0.000 0.235 103 R C 2.349 178.560 176.300 -0.149 0.000 1.131 103 R CA 1.014 57.077 56.100 -0.061 0.000 0.960 103 R CB -0.196 30.054 30.300 -0.083 0.000 0.856 103 R HN 0.131 nan 8.270 nan 0.000 0.436 104 L N 0.379 121.422 121.223 -0.299 0.000 1.994 104 L HA -0.123 4.218 4.340 0.001 0.000 0.208 104 L C 2.067 178.798 176.870 -0.233 0.000 1.071 104 L CA 1.626 56.253 54.840 -0.355 0.000 0.745 104 L CB -0.566 41.129 42.059 -0.607 0.000 0.892 104 L HN -0.004 nan 8.230 nan 0.000 0.431 105 V N 0.208 120.015 119.914 -0.177 0.000 2.392 105 V HA -0.305 3.816 4.120 0.001 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 -0.913 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 0.001 0.000 0.197 106 D C 2.306 178.595 176.300 -0.019 0.000 0.987 106 D CA 0.989 54.992 54.000 0.006 0.000 0.829 106 D CB -0.152 40.661 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 -0.091 4.260 4.350 0.001 0.000 0.193 107 E C 2.541 179.110 176.600 -0.052 0.000 0.989 107 E CA 0.233 56.599 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 0.350 nan 8.360 nan 0.000 0.452 108 L N 0.188 121.377 121.223 -0.057 0.000 1.970 108 L HA -0.237 4.103 4.340 0.001 0.000 0.212 108 L C 2.543 179.411 176.870 -0.004 0.000 1.071 108 L CA 0.854 55.677 54.840 -0.029 0.000 0.751 108 L CB -0.584 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 0.107 121.332 121.223 0.004 0.000 2.042 109 L HA -0.199 4.141 4.340 0.001 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 -1.130 121.688 122.820 -0.002 0.000 2.070 110 A HA -0.138 4.183 4.320 0.001 0.000 0.220 110 A C 1.779 179.359 177.584 -0.007 0.000 1.159 110 A CA 1.490 53.525 52.037 -0.004 0.000 0.656 110 A CB -0.446 18.548 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 0.197 4.937 4.740 0.001 0.000 0.222 111 N C 0.806 176.313 175.510 -0.005 0.000 1.133 111 N CA 0.699 53.742 53.050 -0.012 0.000 0.854 111 N CB 0.655 39.128 38.487 -0.025 0.000 1.041 111 N HN 0.538 nan 8.380 nan 0.000 0.510 112 G N 1.592 110.394 108.800 0.004 0.000 2.198 112 G HA2 -0.269 3.692 3.960 0.001 0.000 0.260 112 G HA3 -0.269 3.692 3.960 0.001 0.000 0.260 112 G C -0.040 174.872 174.900 0.020 0.000 1.025 112 G CA -0.032 45.075 45.100 0.012 0.000 0.769 112 G HN 0.352 nan 8.290 nan 0.000 0.507 113 I N 0.514 121.098 120.570 0.023 0.000 2.339 113 I HA 0.292 4.463 4.170 0.001 0.000 0.290 113 I C 0.596 176.752 176.117 0.065 0.000 0.994 113 I CA -0.682 60.646 61.300 0.046 0.000 1.191 113 I CB 1.595 39.619 38.000 0.040 0.000 1.343 113 I HN 0.225 nan 8.210 nan 0.000 0.458 114 E N 8.644 128.884 120.200 0.068 0.000 2.257 114 E HA 0.241 4.592 4.350 0.001 0.000 0.278 114 E C -2.372 174.281 176.600 0.088 0.000 1.049 114 E CA -1.696 54.730 56.400 0.045 0.000 0.876 114 E CB 0.844 30.547 29.700 0.006 0.000 1.035 114 E HN 0.248 nan 8.360 nan 0.000 0.419 115 P HA 0.080 nan 4.420 nan 0.000 0.276 115 P C -1.253 175.999 177.300 -0.081 0.000 1.235 115 P CA -0.014 63.177 63.100 0.152 0.000 0.772 115 P CB 0.289 32.081 31.700 0.154 0.000 0.871 116 F N 3.863 123.674 119.950 -0.231 0.000 2.443 116 F HA 0.311 4.839 4.527 0.001 0.000 0.369 116 F C -0.343 175.044 175.800 -0.688 0.000 1.090 116 F CA -0.987 56.763 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 3.669 122.514 119.300 -0.758 0.000 2.514 117 C HA 0.625 5.086 4.460 0.001 0.000 0.392 117 C C 0.318 175.053 174.990 -0.425 0.000 1.294 117 C CA 0.151 58.568 59.018 -1.002 0.000 1.957 117 C CB -0.406 26.553 27.740 -1.302 0.000 2.541 117 C HN 0.827 nan 8.230 nan 0.000 0.569 118 T N 7.987 122.335 114.554 -0.343 0.000 2.788 118 T HA 0.264 4.614 4.350 0.001 0.000 0.296 118 T C 1.237 175.948 174.700 0.018 0.000 1.009 118 T CA -0.358 61.718 62.100 -0.040 0.000 0.949 118 T CB 1.066 69.947 68.868 0.021 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 0.014 4.355 4.340 0.001 0.000 0.208 119 L C 0.454 177.538 176.870 0.356 0.000 1.071 119 L CA 1.380 56.284 54.840 0.107 0.000 0.745 119 L CB -0.108 41.917 42.059 -0.056 0.000 0.892 119 L HN 0.585 nan 8.230 nan 0.000 0.431 120 Y N -0.981 119.424 120.300 0.175 0.000 2.326 120 Y HA 0.293 4.844 4.550 0.001 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 0.867 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 6.536 125.429 119.070 -0.295 0.000 2.471 121 H HA 0.198 4.754 4.556 0.001 0.000 0.234 121 H C -0.810 174.190 175.328 -0.546 0.000 1.388 121 H CA -0.341 55.442 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 -0.225 120.694 121.300 -0.636 0.000 1.635 122 W HA -0.261 4.399 4.660 0.000 0.000 0.241 122 W C -0.055 176.467 176.519 0.006 0.000 0.979 122 W CA 0.998 58.179 57.345 -0.273 0.000 0.421 122 W CB -2.263 27.113 29.460 -0.140 0.000 1.984 122 W HN 0.592 nan 8.180 nan 0.000 1.327 123 D N 1.163 121.631 120.400 0.114 0.000 2.934 123 D HA 0.379 5.020 4.640 0.001 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 0.280 0.000 0.971 123 D CB -0.551 40.409 40.800 0.267 0.000 1.123 123 D HN 0.065 nan 8.370 nan 0.000 0.467 124 L N 0.641 122.136 121.223 0.454 0.000 2.499 124 L HA 0.266 4.607 4.340 0.001 0.000 0.273 124 L C -2.390 174.454 176.870 -0.044 0.000 1.195 124 L CA -1.527 53.518 54.840 0.341 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 0.010 nan 4.420 nan 0.000 0.264 125 P C -0.243 176.912 177.300 -0.242 0.000 1.193 125 P CA 0.049 62.948 63.100 -0.334 0.000 0.763 125 P CB 0.713 32.050 31.700 -0.604 0.000 0.810 126 Q N 4.942 124.663 119.800 -0.132 0.000 2.197 126 Q HA -0.230 4.111 4.340 0.001 0.000 0.207 126 Q C 1.912 177.839 176.000 -0.122 0.000 0.984 126 Q CA 2.407 58.152 55.803 -0.097 0.000 0.869 126 Q CB -1.095 27.619 28.738 -0.040 0.000 0.906 126 Q HN 0.513 nan 8.270 nan 0.000 0.426 127 A N -0.030 122.706 122.820 -0.141 0.000 1.908 127 A HA -0.168 4.152 4.320 0.001 0.000 0.218 127 A C 2.068 179.552 177.584 -0.167 0.000 1.181 127 A CA 1.615 53.572 52.037 -0.134 0.000 0.627 127 A CB -0.734 18.188 19.000 -0.131 0.000 0.818 127 A HN 0.464 nan 8.150 nan 0.000 0.445 128 L N -1.378 119.693 121.223 -0.253 0.000 2.156 128 L HA -0.153 4.187 4.340 0.001 0.000 0.208 128 L C 2.767 179.495 176.870 -0.238 0.000 1.095 128 L CA 1.391 56.058 54.840 -0.289 0.000 0.770 128 L CB -0.429 41.346 42.059 -0.474 0.000 0.914 128 L HN 0.448 nan 8.230 nan 0.000 0.439 129 Q N 0.515 120.191 119.800 -0.207 0.000 2.167 129 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 129 Q C 1.639 177.578 176.000 -0.101 0.000 0.970 129 Q CA 1.607 57.324 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 -0.034 120.309 120.400 -0.095 0.000 2.263 130 D HA -0.138 4.503 4.640 0.001 0.000 0.208 130 D C 0.901 177.162 176.300 -0.066 0.000 0.971 130 D CA 0.897 54.857 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 -0.797 118.951 119.800 -0.087 0.000 2.320 131 Q HA 0.298 4.639 4.340 0.001 0.000 0.201 131 Q C 0.987 176.943 176.000 -0.073 0.000 0.910 131 Q CA 0.309 56.066 55.803 -0.077 0.000 0.946 131 Q CB 1.000 29.682 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 0.001 0.000 0.206 132 G HA3 -0.173 3.787 3.960 0.001 0.000 0.206 132 G C 0.610 175.475 174.900 -0.058 0.000 0.996 132 G CA -0.379 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 -0.432 108.293 108.800 -0.126 0.000 2.564 133 G HA2 -0.296 3.664 3.960 0.001 0.000 0.273 133 G HA3 -0.296 3.664 3.960 0.001 0.000 0.273 133 G C 0.769 175.562 174.900 -0.177 0.000 1.242 133 G CA 0.832 45.816 45.100 -0.193 0.000 0.951 133 G HN 1.064 nan 8.290 nan 0.000 0.564 134 W N 1.577 122.874 121.300 -0.005 0.000 2.848 134 W HA 0.270 4.931 4.660 0.001 0.000 0.241 134 W C 2.486 179.087 176.519 0.137 0.000 1.289 134 W CA 0.555 57.919 57.345 0.031 0.000 1.396 134 W CB -0.158 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 -0.897 108.049 108.800 0.244 0.000 2.623 135 G HA2 -0.082 3.879 3.960 0.001 0.000 0.214 135 G HA3 -0.082 3.879 3.960 0.001 0.000 0.214 135 G C 0.536 175.594 174.900 0.264 0.000 1.138 135 G CA 0.235 45.473 45.100 0.229 0.000 0.794 135 G HN 0.067 nan 8.290 nan 0.000 0.535 136 S N -0.757 115.004 115.700 0.102 0.000 2.525 136 S HA 0.404 4.875 4.470 0.001 0.000 0.290 136 S C 1.311 175.776 174.600 -0.226 0.000 1.152 136 S CA -0.713 57.463 58.200 -0.040 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 3.029 123.326 120.500 -0.338 0.000 2.237 137 R HA 0.058 4.399 4.340 0.001 0.000 0.219 137 R C 1.577 177.780 176.300 -0.161 0.000 1.080 137 R CA 0.967 56.840 56.100 -0.378 0.000 0.995 137 R CB -0.337 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 0.284 120.783 120.570 -0.120 0.000 2.286 138 I HA -0.258 3.912 4.170 0.001 0.000 0.248 138 I C 1.760 177.833 176.117 -0.072 0.000 1.115 138 I CA 1.372 62.628 61.300 -0.075 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 0.001 0.000 0.270 139 T C 1.872 176.552 174.700 -0.034 0.000 1.068 139 T CA 1.087 63.051 62.100 -0.227 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 1.433 122.040 120.570 0.060 0.000 2.226 140 I HA -0.170 4.001 4.170 0.001 0.000 0.245 140 I C 2.232 178.486 176.117 0.228 0.000 1.100 140 I CA 1.134 62.570 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 1.387 121.863 120.400 0.127 0.000 2.097 141 D HA -0.135 4.505 4.640 0.001 0.000 0.197 141 D C 2.314 178.709 176.300 0.158 0.000 0.984 141 D CA 1.606 55.673 54.000 0.112 0.000 0.826 141 D CB -0.304 40.531 40.800 0.059 0.000 0.973 141 D HN 0.327 nan 8.370 nan 0.000 0.460 142 A N 0.555 123.489 122.820 0.190 0.000 1.908 142 A HA -0.204 4.117 4.320 0.001 0.000 0.218 142 A C 2.122 179.989 177.584 0.471 0.000 1.181 142 A CA 1.193 53.418 52.037 0.314 0.000 0.627 142 A CB -1.053 18.110 19.000 0.271 0.000 0.818 142 A HN 0.251 nan 8.150 nan 0.000 0.445 143 F N 0.707 120.852 119.950 0.325 0.000 2.186 143 F HA 0.021 4.549 4.527 0.001 0.000 0.299 143 F C 2.487 178.283 175.800 -0.006 0.000 1.090 143 F CA 0.980 59.041 58.000 0.102 0.000 1.307 143 F CB -0.299 38.898 39.000 0.329 0.000 1.019 143 F HN 0.247 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 -0.233 4.088 4.320 0.001 0.000 0.218 144 A C 2.227 179.721 177.584 -0.150 0.000 1.175 144 A CA 1.802 53.825 52.037 -0.024 0.000 0.628 144 A CB -0.939 18.106 19.000 0.074 0.000 0.814 144 A HN 0.557 nan 8.150 nan 0.000 0.444 145 E N -1.578 118.590 120.200 -0.054 0.000 2.072 145 E HA -0.229 4.122 4.350 0.001 0.000 0.191 145 E C 1.878 178.400 176.600 -0.130 0.000 0.985 145 E CA 1.371 57.743 56.400 -0.046 0.000 0.801 145 E CB -0.349 29.387 29.700 0.059 0.000 0.750 145 E HN 0.674 nan 8.360 nan 0.000 0.452 146 Y N 1.047 121.131 120.300 -0.361 0.000 2.145 146 Y HA -0.180 4.370 4.550 0.001 0.000 0.286 146 Y C 2.018 177.451 175.900 -0.778 0.000 1.145 146 Y CA 1.674 59.417 58.100 -0.595 0.000 1.148 146 Y CB -0.908 36.863 38.460 -1.148 0.000 0.981 146 Y HN 0.115 nan 8.280 nan 0.000 0.507 147 A N 0.313 122.394 122.820 -1.231 0.000 1.883 147 A HA -0.265 4.056 4.320 0.001 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 17.102 19.000 -1.334 0.000 0.822 147 A HN 0.655 nan 8.150 nan 0.000 0.444 148 E N -0.634 119.129 120.200 -0.729 0.000 2.085 148 E HA -0.226 4.125 4.350 0.001 0.000 0.194 148 E C 1.910 178.328 176.600 -0.302 0.000 0.994 148 E CA 1.436 57.616 56.400 -0.367 0.000 0.801 148 E CB -0.224 29.372 29.700 -0.174 0.000 0.743 148 E HN 0.470 nan 8.360 nan 0.000 0.453 149 L N 0.515 121.556 121.223 -0.303 0.000 1.989 149 L HA -0.211 4.129 4.340 0.001 0.000 0.211 149 L C 2.207 178.973 176.870 -0.172 0.000 1.071 149 L CA 1.865 56.608 54.840 -0.161 0.000 0.749 149 L CB -0.453 41.561 42.059 -0.076 0.000 0.890 149 L HN 0.221 nan 8.230 nan 0.000 0.431 150 M N -1.217 118.158 119.600 -0.375 0.000 2.159 150 M HA -0.155 4.325 4.480 0.001 0.000 0.263 150 M C 2.338 178.563 176.300 -0.125 0.000 1.063 150 M CA 1.407 56.557 55.300 -0.250 0.000 1.110 150 M CB -1.437 30.903 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 -0.135 4.393 4.527 0.001 0.000 0.300 151 F C 2.333 178.005 175.800 -0.213 0.000 1.090 151 F CA 1.038 58.737 58.000 -0.502 0.000 1.293 151 F CB -1.124 37.564 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 4.223 4.320 0.001 0.000 0.203 152 K C 1.992 178.653 176.600 0.103 0.000 1.052 152 K CA 0.892 57.206 56.287 0.045 0.000 0.952 152 K CB -0.023 32.488 32.500 0.019 0.000 0.729 152 K HN 0.129 nan 8.250 nan 0.000 0.446 153 E N 0.898 121.179 120.200 0.134 0.000 2.008 153 E HA -0.082 4.269 4.350 0.001 0.000 0.191 153 E C 1.942 178.697 176.600 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 0.108 121.462 121.223 0.217 0.000 2.607 154 L HA 0.211 4.552 4.340 0.001 0.000 0.228 154 L C 2.139 179.248 176.870 0.398 0.000 1.123 154 L CA 0.203 55.177 54.840 0.223 0.000 0.890 154 L CB -0.053 42.112 42.059 0.176 0.000 1.103 154 L HN 0.130 nan 8.230 nan 0.000 0.468 155 G N 0.507 109.552 108.800 0.409 0.000 2.485 155 G HA2 -0.225 3.735 3.960 0.001 0.000 0.221 155 G HA3 -0.225 3.735 3.960 0.001 0.000 0.221 155 G C 1.507 176.537 174.900 0.217 0.000 1.115 155 G CA 0.839 46.154 45.100 0.357 0.000 0.751 155 G HN 0.485 nan 8.290 nan 0.000 0.567 156 G N -0.042 108.853 108.800 0.159 0.000 2.623 156 G HA2 0.049 4.010 3.960 0.001 0.000 0.214 156 G HA3 0.049 4.010 3.960 0.001 0.000 0.214 156 G C 1.698 176.661 174.900 0.104 0.000 1.138 156 G CA 0.690 45.851 45.100 0.102 0.000 0.794 156 G HN 0.509 nan 8.290 nan 0.000 0.535 157 K N -0.738 119.739 120.400 0.128 0.000 2.350 157 K HA 0.320 4.640 4.320 0.001 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 33.339 32.500 0.086 0.000 0.950 157 K HN 0.193 nan 8.250 nan 0.000 0.512 158 I N 2.354 122.972 120.570 0.080 0.000 2.336 158 I HA 0.134 4.305 4.170 0.001 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 39.009 38.000 -0.467 0.000 1.366 158 I HN -0.094 nan 8.210 nan 0.000 0.466 159 K N 5.308 125.666 120.400 -0.070 0.000 2.438 159 K HA 0.266 4.587 4.320 0.001 0.000 0.205 159 K C -0.346 176.197 176.600 -0.096 0.000 1.033 159 K CA 0.026 56.346 56.287 0.054 0.000 1.089 159 K CB 0.693 33.206 32.500 0.022 0.000 0.857 159 K HN 0.530 nan 8.250 nan 0.000 0.522 160 Q N 0.052 119.582 119.800 -0.451 0.000 2.337 160 Q HA 0.251 4.592 4.340 0.001 0.000 0.264 160 Q C -1.248 174.295 176.000 -0.762 0.000 1.007 160 Q CA -0.210 55.107 55.803 -0.811 0.000 0.727 160 Q CB 1.307 29.065 28.738 -1.634 0.000 1.256 160 Q HN 0.026 nan 8.270 nan 0.000 0.467 161 W N 3.103 124.265 121.300 -0.229 0.000 2.736 161 W HA 0.641 5.302 4.660 0.001 0.000 0.335 161 W C -0.130 176.459 176.519 0.117 0.000 1.059 161 W CA -0.405 56.900 57.345 -0.067 0.000 1.226 161 W CB 1.449 30.850 29.460 -0.098 0.000 1.416 161 W HN 0.371 nan 8.180 nan 0.000 0.505 162 I N 2.770 123.573 120.570 0.388 0.000 2.447 162 I HA 0.154 4.324 4.170 0.001 0.000 0.287 162 I C 1.210 177.471 176.117 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 0.344 0.000 1.245 162 I HN 0.646 nan 8.210 nan 0.000 0.434 163 T N 3.246 117.929 114.554 0.214 0.000 2.643 163 T HA 0.061 4.412 4.350 0.001 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 1.710 121.743 119.950 0.137 0.000 2.520 164 F HA 0.575 5.103 4.527 0.001 0.000 0.322 164 F C -0.059 175.758 175.800 0.029 0.000 1.103 164 F CA -1.441 56.611 58.000 0.086 0.000 0.926 164 F CB 1.611 40.540 39.000 -0.118 0.000 1.154 164 F HN 0.161 nan 8.300 nan 0.000 0.453 165 N N 1.683 120.494 118.700 0.185 0.000 2.424 165 N HA 0.274 5.014 4.740 0.001 0.000 0.271 165 N C -1.239 174.328 175.510 0.095 0.000 0.985 165 N CA -0.242 52.800 53.050 -0.012 0.000 0.921 165 N CB 0.550 38.829 38.487 -0.347 0.000 1.149 165 N HN 0.658 nan 8.380 nan 0.000 0.492 166 E N 1.601 121.844 120.200 0.071 0.000 2.291 166 E HA -0.175 4.176 4.350 0.001 0.000 0.181 166 E C -1.937 174.678 176.600 0.025 0.000 1.480 166 E CA -0.181 56.287 56.400 0.114 0.000 0.674 166 E CB -0.683 29.183 29.700 0.277 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 -0.438 120.647 121.300 -0.357 0.000 2.358 168 W HA -0.228 4.432 4.660 0.001 0.000 0.303 168 W C 2.123 178.501 176.519 -0.235 0.000 1.208 168 W CA 1.323 58.606 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 1.002 120.200 119.300 -0.169 0.000 2.432 169 C HA -0.232 4.228 4.460 0.001 0.000 0.277 169 C C 2.879 177.347 174.990 -0.870 0.000 1.249 169 C CA 1.779 60.463 59.018 -0.556 0.000 1.725 169 C CB -1.487 25.910 27.740 -0.572 0.000 2.028 169 C HN 0.574 nan 8.230 nan 0.000 0.477 170 M N 0.400 119.498 119.600 -0.835 0.000 2.394 170 M HA 0.091 4.572 4.480 0.001 0.000 0.264 170 M C 1.824 177.815 176.300 -0.514 0.000 1.073 170 M CA 2.028 56.914 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 0.237 nan 8.290 nan 0.000 0.448 171 A N 0.616 123.098 122.820 -0.563 0.000 1.941 171 A HA 0.260 4.580 4.320 0.001 0.000 0.214 171 A C 1.619 178.750 177.584 -0.755 0.000 1.368 171 A CA 0.337 52.012 52.037 -0.603 0.000 0.651 171 A CB -0.843 17.830 19.000 -0.544 0.000 1.064 171 A HN 0.422 nan 8.150 nan 0.000 0.492 172 F N -0.403 119.009 119.950 -0.897 0.000 2.128 172 F HA -0.011 4.516 4.527 0.001 0.000 0.295 172 F C 2.054 177.323 175.800 -0.885 0.000 1.100 172 F CA 1.265 58.692 58.000 -0.955 0.000 1.260 172 F CB -0.395 37.681 39.000 -1.540 0.000 1.009 172 F HN 0.233 nan 8.300 nan 0.000 0.476 173 L N -0.710 119.859 121.223 -1.089 0.000 2.191 173 L HA -0.130 4.210 4.340 0.001 0.000 0.212 173 L C 2.087 178.651 176.870 -0.510 0.000 1.103 173 L CA 1.600 55.985 54.840 -0.759 0.000 0.769 173 L CB -0.747 40.826 42.059 -0.810 0.000 0.908 173 L HN -0.019 nan 8.230 nan 0.000 0.438 174 S N -0.696 114.700 115.700 -0.507 0.000 2.427 174 S HA 0.084 4.555 4.470 0.001 0.000 0.224 174 S C 1.476 175.900 174.600 -0.294 0.000 1.047 174 S CA 0.734 58.702 58.200 -0.387 0.000 0.953 174 S CB -0.107 62.852 63.200 -0.402 0.000 0.824 174 S HN 0.530 nan 8.310 nan 0.000 0.502 175 N N -0.393 118.132 118.700 -0.292 0.000 2.220 175 N HA 0.154 4.895 4.740 0.001 0.000 0.195 175 N C 0.683 176.133 175.510 -0.100 0.000 1.123 175 N CA 0.262 53.192 53.050 -0.201 0.000 0.874 175 N CB 0.465 38.814 38.487 -0.230 0.000 0.995 175 N HN 0.371 nan 8.380 nan 0.000 0.498 176 Y N 0.965 121.111 120.300 -0.256 0.000 2.594 176 Y HA 0.327 4.878 4.550 0.001 0.000 0.283 176 Y C 1.650 177.510 175.900 -0.068 0.000 1.140 176 Y CA 0.406 58.425 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 -0.397 120.647 121.223 -0.298 0.000 2.477 177 L HA 0.284 4.625 4.340 0.001 0.000 0.220 177 L C 1.643 178.409 176.870 -0.173 0.000 1.106 177 L CA 0.704 55.349 54.840 -0.324 0.000 0.851 177 L CB -0.406 41.504 42.059 -0.248 0.000 0.994 177 L HN 0.431 nan 8.230 nan 0.000 0.462 178 G N 0.365 109.078 108.800 -0.145 0.000 2.203 178 G HA2 -0.263 3.698 3.960 0.001 0.000 0.263 178 G HA3 -0.263 3.698 3.960 0.001 0.000 0.263 178 G C 0.726 175.631 174.900 0.008 0.000 1.012 178 G CA 0.527 45.586 45.100 -0.068 0.000 0.749 178 G HN 0.198 nan 8.290 nan 0.000 0.512 179 V N -0.924 118.967 119.914 -0.039 0.000 2.725 179 V HA 0.153 4.274 4.120 0.001 0.000 0.247 179 V C 1.302 177.519 176.094 0.204 0.000 1.058 179 V CA 1.485 63.841 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 0.645 nan 8.190 nan 0.000 0.465 180 H N -1.150 117.738 119.070 -0.302 0.000 2.710 180 H HA 0.664 5.221 4.556 0.001 0.000 0.361 180 H C 0.154 174.730 175.328 -1.252 0.000 1.175 180 H CA -0.628 55.028 56.048 -0.652 0.000 1.206 180 H CB 1.710 31.253 29.762 -0.364 0.000 1.750 180 H HN 0.341 nan 8.280 nan 0.000 0.553 181 A N 2.183 123.800 122.820 -2.005 0.000 2.531 181 A HA 0.043 4.364 4.320 0.001 0.000 0.236 181 A C -1.695 175.465 177.584 -0.706 0.000 1.062 181 A CA -0.871 50.198 52.037 -1.613 0.000 0.760 181 A CB -0.083 17.801 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 0.769 177.966 177.300 -0.171 0.000 1.151 182 P CA 1.558 64.495 63.100 -0.272 0.000 0.787 182 P CB 0.199 31.822 31.700 -0.129 0.000 0.788 183 G N -1.293 107.373 108.800 -0.223 0.000 2.288 183 G HA2 -0.152 3.808 3.960 0.001 0.000 0.205 183 G HA3 -0.152 3.808 3.960 0.001 0.000 0.205 183 G C -0.266 174.625 174.900 -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 0.145 118.802 118.700 -0.071 0.000 2.482 184 N HA 0.576 5.316 4.740 0.001 0.000 0.279 184 N C 0.081 175.565 175.510 -0.044 0.000 1.182 184 N CA -0.176 52.846 53.050 -0.047 0.000 0.969 184 N CB 1.048 39.502 38.487 -0.056 0.000 1.201 184 N HN 0.297 nan 8.380 nan 0.000 0.523 185 K N 0.984 121.377 120.400 -0.012 0.000 2.687 185 K HA 0.224 4.544 4.320 0.001 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 0.104 0.000 2.613 186 D HA 0.104 4.745 4.640 0.001 0.000 0.230 186 D C 0.448 176.744 176.300 -0.006 0.000 1.365 186 D CA -0.498 53.545 54.000 0.071 0.000 0.976 186 D CB 1.410 42.217 40.800 0.012 0.000 1.415 186 D HN 0.237 nan 8.370 nan 0.000 0.589 187 L N 2.731 123.892 121.223 -0.103 0.000 2.012 187 L HA -0.206 4.135 4.340 0.001 0.000 0.210 187 L C 2.056 178.600 176.870 -0.545 0.000 1.073 187 L CA 1.522 56.014 54.840 -0.581 0.000 0.748 187 L CB 0.052 41.503 42.059 -1.014 0.000 0.891 187 L HN 0.474 nan 8.230 nan 0.000 0.431 188 Q N -0.165 119.458 119.800 -0.294 0.000 2.096 188 Q HA -0.262 4.079 4.340 0.001 0.000 0.204 188 Q C 1.959 177.843 176.000 -0.194 0.000 0.982 188 Q CA 1.919 57.651 55.803 -0.120 0.000 0.850 188 Q CB -0.518 28.301 28.738 0.135 0.000 0.901 188 Q HN 0.438 nan 8.270 nan 0.000 0.422 189 L N 0.089 121.215 121.223 -0.163 0.000 2.046 189 L HA -0.033 4.307 4.340 0.001 0.000 0.208 189 L C 2.049 178.744 176.870 -0.292 0.000 1.077 189 L CA 2.315 57.056 54.840 -0.164 0.000 0.747 189 L CB -1.216 40.781 42.059 -0.105 0.000 0.896 189 L HN 0.239 nan 8.230 nan 0.000 0.432 190 A N -0.364 122.194 122.820 -0.436 0.000 1.933 190 A HA -0.167 4.154 4.320 0.001 0.000 0.218 190 A C 2.269 179.318 177.584 -0.893 0.000 1.175 190 A CA 2.048 53.624 52.037 -0.769 0.000 0.628 190 A CB -0.828 17.542 19.000 -1.050 0.000 0.814 190 A HN 0.536 nan 8.150 nan 0.000 0.444 191 I N -0.352 119.803 120.570 -0.693 0.000 2.439 191 I HA -0.176 3.995 4.170 0.001 0.000 0.251 191 I C 1.678 177.634 176.117 -0.268 0.000 1.139 191 I CA 1.088 62.105 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 0.001 0.000 0.197 192 D C 2.402 178.440 176.300 -0.437 0.000 0.984 192 D CA 1.144 54.939 54.000 -0.342 0.000 0.826 192 D CB -0.376 40.282 40.800 -0.238 0.000 0.973 192 D HN 0.096 nan 8.370 nan 0.000 0.460 193 V N 1.012 120.758 119.914 -0.281 0.000 2.332 193 V HA -0.239 3.881 4.120 0.001 0.000 0.248 193 V C 2.491 178.440 176.094 -0.243 0.000 1.055 193 V CA 1.786 63.972 62.300 -0.189 0.000 1.038 193 V CB -0.601 31.087 31.823 -0.224 0.000 0.651 193 V HN 0.138 nan 8.190 nan 0.000 0.450 194 S N -1.077 114.507 115.700 -0.192 0.000 2.370 194 S HA -0.274 4.197 4.470 0.001 0.000 0.226 194 S C 1.957 176.635 174.600 0.130 0.000 1.033 194 S CA 1.985 60.239 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 0.851 119.908 119.070 -0.022 0.000 2.326 195 H HA -0.003 4.554 4.556 0.001 0.000 0.301 195 H C 1.899 177.251 175.328 0.039 0.000 1.081 195 H CA 1.949 58.018 56.048 0.036 0.000 1.334 195 H CB -0.462 29.296 29.762 -0.007 0.000 1.385 195 H HN 0.605 nan 8.280 nan 0.000 0.504 196 H N -0.690 118.350 119.070 -0.051 0.000 2.387 196 H HA -0.079 4.477 4.556 0.001 0.000 0.299 196 H C 2.187 177.427 175.328 -0.146 0.000 1.090 196 H CA 1.039 57.056 56.048 -0.051 0.000 1.332 196 H CB 0.092 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 -0.564 120.441 121.223 -0.364 0.000 2.141 197 L HA -0.054 4.287 4.340 0.001 0.000 0.209 197 L C 1.936 178.362 176.870 -0.740 0.000 1.094 197 L CA 1.417 55.608 54.840 -1.081 0.000 0.763 197 L CB -0.747 40.278 42.059 -1.724 0.000 0.908 197 L HN 0.151 nan 8.230 nan 0.000 0.437 198 L N -0.562 120.439 121.223 -0.369 0.000 2.093 198 L HA -0.117 4.223 4.340 0.001 0.000 0.208 198 L C 2.579 179.421 176.870 -0.046 0.000 1.085 198 L CA 0.774 55.518 54.840 -0.160 0.000 0.755 198 L CB -0.414 41.584 42.059 -0.101 0.000 0.904 198 L HN 0.181 nan 8.230 nan 0.000 0.435 199 V N -0.094 119.750 119.914 -0.116 0.000 2.358 199 V HA -0.258 3.863 4.120 0.001 0.000 0.246 199 V C 2.728 178.869 176.094 0.080 0.000 1.047 199 V CA 1.711 63.983 62.300 -0.048 0.000 1.035 199 V CB -0.856 30.910 31.823 -0.096 0.000 0.658 199 V HN 0.471 nan 8.190 nan 0.000 0.452 200 A N -0.113 122.789 122.820 0.135 0.000 1.940 200 A HA -0.311 4.010 4.320 0.001 0.000 0.219 200 A C 2.109 179.934 177.584 0.402 0.000 1.176 200 A CA 2.398 54.629 52.037 0.323 0.000 0.631 200 A CB -0.835 18.399 19.000 0.389 0.000 0.814 200 A HN 0.809 nan 8.150 nan 0.000 0.446 201 H N -0.594 118.625 119.070 0.248 0.000 2.293 201 H HA 0.015 4.572 4.556 0.001 0.000 0.300 201 H C 2.132 177.564 175.328 0.172 0.000 1.082 201 H CA 2.135 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 0.001 0.000 0.218 202 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 202 G C 1.771 176.625 174.900 -0.077 0.000 1.154 202 G CA 0.807 45.827 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 0.001 0.000 0.235 203 R C 3.010 179.349 176.300 0.065 0.000 1.127 203 R CA 1.054 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 0.669 123.555 122.820 0.110 0.000 1.930 204 A HA -0.091 4.229 4.320 0.001 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 -0.387 18.750 19.000 0.227 0.000 0.815 204 A HN 0.103 nan 8.150 nan 0.000 0.443 205 V N -0.253 119.624 119.914 -0.060 0.000 2.358 205 V HA -0.220 3.901 4.120 0.001 0.000 0.246 205 V C 2.725 178.807 176.094 -0.021 0.000 1.047 205 V CA 2.440 64.667 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 0.606 115.143 114.554 -0.027 0.000 2.684 206 T HA -0.165 4.186 4.350 0.001 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 -0.343 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 -0.198 121.056 121.223 0.051 0.000 2.042 207 L HA -0.063 4.277 4.340 0.001 0.000 0.210 207 L C 2.277 179.148 176.870 0.003 0.000 1.076 207 L CA 1.377 56.256 54.840 0.064 0.000 0.749 207 L CB -0.580 41.564 42.059 0.141 0.000 0.893 207 L HN 0.202 nan 8.230 nan 0.000 0.432 208 F N 0.746 120.562 119.950 -0.223 0.000 2.126 208 F HA -0.243 4.285 4.527 0.001 0.000 0.299 208 F C 2.712 178.285 175.800 -0.379 0.000 1.096 208 F CA 1.478 59.096 58.000 -0.637 0.000 1.255 208 F CB -0.095 38.436 39.000 -0.783 0.000 0.997 208 F HN -0.064 nan 8.300 nan 0.000 0.479 209 R N 0.705 121.156 120.500 -0.080 0.000 2.062 209 R HA -0.100 4.240 4.340 0.001 0.000 0.229 209 R C 2.106 178.311 176.300 -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 -0.102 4.249 4.350 0.001 0.000 0.193 210 E C 1.940 178.458 176.600 -0.138 0.000 0.988 210 E CA 0.788 57.126 56.400 -0.103 0.000 0.804 210 E CB -0.139 29.522 29.700 -0.065 0.000 0.745 210 E HN 0.231 nan 8.360 nan 0.000 0.458 211 L N -0.028 121.079 121.223 -0.194 0.000 2.551 211 L HA 0.009 4.350 4.340 0.001 0.000 0.228 211 L C 1.570 178.285 176.870 -0.258 0.000 1.153 211 L CA 0.473 55.185 54.840 -0.214 0.000 0.851 211 L CB -0.552 41.359 42.059 -0.247 0.000 0.959 211 L HN 0.316 nan 8.230 nan 0.000 0.451 212 G N 1.521 110.149 108.800 -0.287 0.000 2.180 212 G HA2 -0.324 3.636 3.960 0.001 0.000 0.263 212 G HA3 -0.324 3.636 3.960 0.001 0.000 0.263 212 G C 0.499 175.201 174.900 -0.330 0.000 0.989 212 G CA 0.532 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 0.551 120.802 120.570 -0.531 0.000 2.587 213 I HA 0.484 4.655 4.170 0.001 0.000 0.284 213 I C 0.908 176.696 176.117 -0.547 0.000 1.134 213 I CA -0.164 60.810 61.300 -0.543 0.000 1.410 213 I CB 0.515 38.101 38.000 -0.689 0.000 1.392 213 I HN 0.275 nan 8.210 nan 0.000 0.545 214 S N 4.589 120.149 115.700 -0.234 0.000 2.579 214 S HA 0.731 5.201 4.470 0.001 0.000 0.275 214 S C 0.432 175.063 174.600 0.051 0.000 1.345 214 S CA 0.140 58.288 58.200 -0.086 0.000 1.031 214 S CB 1.166 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 1.338 110.240 108.800 0.170 0.000 2.293 215 G HA2 0.231 4.192 3.960 0.001 0.000 0.282 215 G HA3 0.231 4.192 3.960 0.001 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 -0.999 119.354 120.200 0.255 0.000 2.277 216 E HA 0.749 5.099 4.350 0.001 0.000 0.266 216 E C -0.865 175.740 176.600 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 0.307 0.000 1.228 216 E HN 0.645 nan 8.360 nan 0.000 0.424 217 I N 0.724 121.186 120.570 -0.179 0.000 2.692 217 I HA 0.676 4.846 4.170 0.001 0.000 0.293 217 I C -0.843 174.936 176.117 -0.563 0.000 1.200 217 I CA -0.200 60.860 61.300 -0.401 0.000 1.036 217 I CB 1.677 39.087 38.000 -0.983 0.000 1.258 217 I HN 0.692 nan 8.210 nan 0.000 0.421 218 G N 6.340 114.716 108.800 -0.708 0.000 2.731 218 G HA2 0.575 4.536 3.960 0.001 0.000 0.309 218 G HA3 0.575 4.536 3.960 0.001 0.000 0.309 218 G C -2.169 172.562 174.900 -0.282 0.000 1.273 218 G CA -0.576 44.019 45.100 -0.843 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 4.875 4.170 0.001 0.000 0.298 219 I C -0.661 175.468 176.117 0.020 0.000 1.089 219 I CA -1.361 59.902 61.300 -0.062 0.000 1.041 219 I CB 2.268 40.130 38.000 -0.230 0.000 1.235 219 I HN 0.739 nan 8.210 nan 0.000 0.423 220 A N 7.739 130.598 122.820 0.066 0.000 2.644 220 A HA 0.697 5.018 4.320 0.001 0.000 0.343 220 A C -2.776 174.832 177.584 0.040 0.000 1.324 220 A CA -1.497 50.590 52.037 0.084 0.000 0.846 220 A CB -0.048 19.012 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 -0.297 177.049 177.300 0.077 0.000 1.240 221 P CA -0.444 62.681 63.100 0.041 0.000 0.798 221 P CB 0.805 32.556 31.700 0.084 0.000 0.979 222 N N 0.097 118.845 118.700 0.079 0.000 2.920 222 N HA 0.032 4.773 4.740 0.001 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 0.095 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 4.307 4.350 0.001 0.000 0.258 223 T C 0.300 175.089 174.700 0.148 0.000 1.022 223 T CA 0.487 62.671 62.100 0.141 0.000 1.266 223 T CB -0.356 68.642 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 0.123 4.593 4.470 0.001 0.000 0.282 224 S C -0.126 174.579 174.600 0.175 0.000 1.304 224 S CA -0.698 57.504 58.200 0.004 0.000 1.063 224 S CB 0.503 63.579 63.200 -0.207 0.000 0.881 224 S HN 0.674 nan 8.310 nan 0.000 0.493 225 W N 1.955 123.262 121.300 0.012 0.000 2.512 225 W HA 0.606 5.266 4.660 0.000 0.000 0.335 225 W C -0.555 175.944 176.519 -0.033 0.000 1.088 225 W CA -0.935 56.423 57.345 0.021 0.000 1.236 225 W CB 1.552 31.112 29.460 0.167 0.000 1.307 225 W HN 0.636 nan 8.180 nan 0.000 0.567 226 A N 4.019 126.371 122.820 -0.780 0.000 2.455 226 A HA 0.615 4.936 4.320 0.001 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 1.535 20.283 19.000 -0.421 0.000 1.265 226 A HN 0.291 nan 8.150 nan 0.000 0.407 227 V N 3.023 122.710 119.914 -0.378 0.000 2.427 227 V HA 0.403 4.523 4.120 0.001 0.000 0.286 227 V C -2.369 173.638 176.094 -0.146 0.000 1.034 227 V CA -1.840 60.327 62.300 -0.221 0.000 0.893 227 V CB 1.608 33.361 31.823 -0.117 0.000 0.982 227 V HN 0.763 nan 8.190 nan 0.000 0.452 228 P HA 0.045 nan 4.420 nan 0.000 0.266 228 P C -0.058 177.266 177.300 0.040 0.000 1.215 228 P CA 0.147 63.217 63.100 -0.050 0.000 0.763 228 P CB 0.297 31.962 31.700 -0.059 0.000 0.806 229 Y N 5.888 126.142 120.300 -0.078 0.000 2.114 229 Y HA -0.104 4.447 4.550 0.001 0.000 0.284 229 Y C 0.791 176.672 175.900 -0.032 0.000 1.143 229 Y CA 1.651 59.721 58.100 -0.051 0.000 1.135 229 Y CB 0.188 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 0.028 120.526 120.500 -0.003 0.000 2.778 230 R HA 0.351 4.691 4.340 0.001 0.000 0.277 230 R C -0.079 176.195 176.300 -0.044 0.000 0.977 230 R CA -0.988 55.056 56.100 -0.093 0.000 0.950 230 R CB 1.222 31.491 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 4.425 4.340 0.001 0.000 0.185 231 R C -1.030 175.248 176.300 -0.036 0.000 1.837 231 R CA 0.414 56.491 56.100 -0.039 0.000 1.520 231 R CB -0.467 29.812 30.300 -0.034 0.000 1.403 231 R HN 0.542 nan 8.270 nan 0.000 0.831 232 T N 0.733 115.267 114.554 -0.034 0.000 2.887 232 T HA 0.153 4.504 4.350 0.001 0.000 0.288 232 T C 0.893 175.559 174.700 -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 1.534 121.893 120.400 -0.069 0.000 2.032 233 K HA -0.186 4.134 4.320 0.001 0.000 0.209 233 K C 2.100 178.617 176.600 -0.138 0.000 1.048 233 K CA 2.027 58.255 56.287 -0.098 0.000 0.927 233 K CB 0.008 32.452 32.500 -0.094 0.000 0.712 233 K HN 0.810 nan 8.250 nan 0.000 0.441 234 E N -0.058 120.052 120.200 -0.150 0.000 2.153 234 E HA -0.218 4.132 4.350 0.001 0.000 0.194 234 E C 1.193 177.706 176.600 -0.145 0.000 0.988 234 E CA 1.588 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 0.605 120.969 120.400 -0.059 0.000 2.137 235 D HA -0.030 4.611 4.640 0.001 0.000 0.202 235 D C 2.046 178.280 176.300 -0.110 0.000 0.970 235 D CA 1.174 55.154 54.000 -0.033 0.000 0.837 235 D CB -0.096 40.710 40.800 0.010 0.000 0.981 235 D HN 0.237 nan 8.370 nan 0.000 0.475 236 M N 0.186 119.710 119.600 -0.127 0.000 2.159 236 M HA -0.103 4.378 4.480 0.001 0.000 0.263 236 M C 1.854 178.016 176.300 -0.229 0.000 1.063 236 M CA 1.262 56.462 55.300 -0.166 0.000 1.110 236 M CB -0.205 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 0.546 120.606 120.200 -0.234 0.000 2.107 237 E HA -0.091 4.260 4.350 0.001 0.000 0.191 237 E C 2.150 178.559 176.600 -0.317 0.000 0.982 237 E CA 1.032 57.256 56.400 -0.294 0.000 0.809 237 E CB -0.119 29.419 29.700 -0.269 0.000 0.756 237 E HN 0.501 nan 8.360 nan 0.000 0.459 238 A N 0.625 123.290 122.820 -0.258 0.000 1.972 238 A HA -0.171 4.149 4.320 0.001 0.000 0.219 238 A C 2.298 179.697 177.584 -0.307 0.000 1.169 238 A CA 0.996 52.880 52.037 -0.254 0.000 0.635 238 A CB -0.617 18.323 19.000 -0.099 0.000 0.810 238 A HN 0.336 nan 8.150 nan 0.000 0.446 239 C N -1.272 117.847 119.300 -0.301 0.000 2.467 239 C HA 0.133 4.594 4.460 0.001 0.000 0.279 239 C C 2.465 177.208 174.990 -0.413 0.000 1.347 239 C CA 0.486 59.282 59.018 -0.371 0.000 1.748 239 C CB -1.259 26.244 27.740 -0.395 0.000 1.977 239 C HN 0.658 nan 8.230 nan 0.000 0.501 240 L N 0.612 121.606 121.223 -0.381 0.000 2.093 240 L HA -0.123 4.217 4.340 0.001 0.000 0.208 240 L C 2.793 179.566 176.870 -0.161 0.000 1.085 240 L CA 1.405 56.024 54.840 -0.367 0.000 0.755 240 L CB -0.424 41.310 42.059 -0.542 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 0.001 0.000 0.227 241 R C 2.063 178.226 176.300 -0.229 0.000 1.103 241 R CA 0.921 56.914 56.100 -0.177 0.000 0.983 241 R CB -0.222 29.733 30.300 -0.575 0.000 0.874 241 R HN 0.252 nan 8.270 nan 0.000 0.451 242 V N 2.874 122.632 119.914 -0.260 0.000 2.270 242 V HA -0.273 3.848 4.120 0.001 0.000 0.245 242 V C 2.126 178.245 176.094 0.042 0.000 1.043 242 V CA 2.134 64.333 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 0.591 119.269 118.700 -0.038 0.000 2.457 243 N HA -0.042 4.698 4.740 0.001 0.000 0.180 243 N C 1.804 177.443 175.510 0.216 0.000 1.050 243 N CA 1.315 54.405 53.050 0.067 0.000 0.906 243 N CB -0.098 38.373 38.487 -0.027 0.000 0.968 243 N HN 0.445 nan 8.380 nan 0.000 0.445 244 G N 1.320 110.282 108.800 0.271 0.000 2.394 244 G HA2 -0.224 3.737 3.960 0.001 0.000 0.214 244 G HA3 -0.224 3.737 3.960 0.001 0.000 0.214 244 G C 1.205 176.288 174.900 0.305 0.000 1.176 244 G CA 0.622 45.954 45.100 0.386 0.000 0.786 244 G HN 0.603 nan 8.290 nan 0.000 0.533 245 W N 2.199 123.439 121.300 -0.099 0.000 3.047 245 W HA 0.203 4.864 4.660 0.001 0.000 0.250 245 W C 1.483 177.991 176.519 -0.018 0.000 1.314 245 W CA 1.062 58.285 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 -0.785 114.892 115.700 -0.039 0.000 2.539 246 S HA 0.357 4.828 4.470 0.001 0.000 0.226 246 S C 1.728 176.517 174.600 0.315 0.000 1.054 246 S CA 0.657 58.788 58.200 -0.114 0.000 0.910 246 S CB -0.044 62.799 63.200 -0.595 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 4.136 3.960 0.001 0.000 0.202 247 G HA3 0.175 4.136 3.960 0.001 0.000 0.202 247 G C 0.684 175.838 174.900 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 0.126 120.793 120.400 0.444 0.000 2.149 248 D HA -0.122 4.518 4.640 0.001 0.000 0.198 248 D C 1.706 178.236 176.300 0.383 0.000 0.990 248 D CA 0.499 54.792 54.000 0.487 0.000 0.839 248 D CB -0.215 40.912 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 0.001 0.000 0.281 249 W C 0.717 177.140 176.519 -0.161 0.000 1.219 249 W CA 1.061 58.372 57.345 -0.057 0.000 1.220 249 W CB -0.015 29.291 29.460 -0.257 0.000 1.127 249 W HN 0.142 nan 8.180 nan 0.000 0.556 250 Y N -0.900 119.550 120.300 0.250 0.000 2.500 250 Y HA 0.092 4.642 4.550 0.001 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 -0.142 121.186 121.223 0.175 0.000 2.156 251 L HA -0.141 4.199 4.340 0.001 0.000 0.208 251 L C 1.447 178.408 176.870 0.152 0.000 1.095 251 L CA 1.145 56.020 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 -0.013 120.530 120.400 0.240 0.000 2.097 252 D HA -0.118 4.523 4.640 0.001 0.000 0.195 252 D C -0.578 175.741 176.300 0.030 0.000 0.989 252 D CA 1.246 55.425 54.000 0.298 0.000 0.827 252 D CB -1.311 39.722 40.800 0.388 0.000 0.966 252 D HN 0.207 nan 8.370 nan 0.000 0.456 253 P HA -0.033 nan 4.420 nan 0.000 0.220 253 P C 1.386 178.560 177.300 -0.211 0.000 1.148 253 P CA 0.816 63.719 63.100 -0.328 0.000 0.803 253 P CB 0.121 31.469 31.700 -0.587 0.000 0.782 254 I N -2.956 117.549 120.570 -0.108 0.000 2.277 254 I HA -0.200 3.971 4.170 0.001 0.000 0.243 254 I C 1.941 177.988 176.117 -0.116 0.000 1.094 254 I CA 1.441 62.706 61.300 -0.058 0.000 1.393 254 I CB -0.442 37.531 38.000 -0.045 0.000 1.078 254 I HN -0.074 nan 8.210 nan 0.000 0.417 255 Y N -0.626 119.509 120.300 -0.276 0.000 2.397 255 Y HA -0.010 4.541 4.550 0.001 0.000 0.292 255 Y C 1.674 177.257 175.900 -0.528 0.000 1.115 255 Y CA 1.107 58.938 58.100 -0.448 0.000 1.208 255 Y CB 0.096 38.096 38.460 -0.767 0.000 1.046 255 Y HN 0.025 nan 8.280 nan 0.000 0.552 256 F N -2.054 117.884 119.950 -0.020 0.000 2.728 256 F HA 0.423 4.951 4.527 0.001 0.000 0.314 256 F C 1.687 177.103 175.800 -0.641 0.000 1.094 256 F CA 0.045 57.924 58.000 -0.203 0.000 1.217 256 F CB 0.071 39.051 39.000 -0.034 0.000 1.056 256 F HN -0.075 nan 8.300 nan 0.000 0.577 257 G N 1.440 109.757 108.800 -0.804 0.000 2.160 257 G HA2 -0.242 3.718 3.960 0.001 0.000 0.244 257 G HA3 -0.242 3.718 3.960 0.001 0.000 0.244 257 G C -0.097 174.652 174.900 -0.252 0.000 1.022 257 G CA 0.406 45.114 45.100 -0.653 0.000 0.741 257 G HN 0.540 nan 8.290 nan 0.000 0.508 258 E N -1.374 118.713 120.200 -0.189 0.000 2.375 258 E HA 0.550 4.900 4.350 0.001 0.000 0.280 258 E C -0.899 175.611 176.600 -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 30.609 29.700 -0.019 0.000 1.229 258 E HN 0.094 nan 8.360 nan 0.000 0.439 259 Y N 1.635 121.831 120.300 -0.174 0.000 2.457 259 Y HA 0.177 4.728 4.550 0.001 0.000 0.341 259 Y C -1.692 174.141 175.900 -0.112 0.000 1.240 259 Y CA -1.570 56.338 58.100 -0.319 0.000 1.437 259 Y CB 0.368 38.461 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 0.046 0.000 0.763 260 P CB 1.061 32.689 31.700 -0.119 0.000 0.790 261 K N 3.587 124.042 120.400 0.091 0.000 2.034 261 K HA -0.179 4.141 4.320 0.001 0.000 0.214 261 K C 1.898 178.579 176.600 0.136 0.000 1.051 261 K CA 1.886 58.248 56.287 0.126 0.000 0.931 261 K CB -1.066 31.520 32.500 0.144 0.000 0.715 261 K HN 0.574 nan 8.250 nan 0.000 0.446 262 F N -0.261 119.759 119.950 0.117 0.000 2.202 262 F HA -0.163 4.364 4.527 0.001 0.000 0.301 262 F C 1.962 177.831 175.800 0.115 0.000 1.082 262 F CA 0.894 58.949 58.000 0.091 0.000 1.313 262 F CB -0.661 38.358 39.000 0.032 0.000 1.024 262 F HN -0.130 nan 8.300 nan 0.000 0.495 263 M N 0.677 119.967 119.600 -0.517 0.000 2.236 263 M HA 0.026 4.507 4.480 0.001 0.000 0.266 263 M C 2.352 178.686 176.300 0.057 0.000 1.070 263 M CA 1.082 56.198 55.300 -0.306 0.000 1.137 263 M CB -1.228 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 0.105 121.472 121.223 0.240 0.000 2.012 264 L HA -0.273 4.067 4.340 0.001 0.000 0.210 264 L C 2.070 179.068 176.870 0.213 0.000 1.073 264 L CA 1.249 56.276 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 -0.959 119.539 120.400 0.164 0.000 2.144 265 D HA -0.250 4.391 4.640 0.001 0.000 0.199 265 D C 1.780 178.150 176.300 0.118 0.000 0.984 265 D CA 1.017 55.096 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 0.726 121.986 121.300 -0.065 0.000 2.355 266 W HA -0.262 4.399 4.660 0.001 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 -0.404 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 0.907 121.279 120.300 0.120 0.000 2.200 267 Y HA -0.193 4.357 4.550 0.001 0.000 0.290 267 Y C 2.581 178.509 175.900 0.046 0.000 1.137 267 Y CA 1.907 60.050 58.100 0.072 0.000 1.163 267 Y CB -1.298 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 0.289 120.595 120.200 0.177 0.000 2.085 268 E HA -0.264 4.087 4.350 0.001 0.000 0.194 268 E C 2.161 178.745 176.600 -0.026 0.000 0.994 268 E CA 1.208 57.648 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 0.001 0.000 0.184 269 N C 1.696 177.099 175.510 -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 -0.528 120.609 121.223 -0.142 0.000 2.567 270 L HA 0.210 4.550 4.340 0.001 0.000 0.225 270 L C 1.079 177.807 176.870 -0.237 0.000 1.119 270 L CA 0.402 55.192 54.840 -0.082 0.000 0.871 270 L CB 0.135 42.282 42.059 0.147 0.000 1.036 270 L HN 0.213 nan 8.230 nan 0.000 0.459 271 G N -0.440 108.216 108.800 -0.241 0.000 2.203 271 G HA2 -0.273 3.688 3.960 0.001 0.000 0.231 271 G HA3 -0.273 3.688 3.960 0.001 0.000 0.231 271 G C -0.519 174.028 174.900 -0.588 0.000 1.058 271 G CA -0.524 44.342 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 5.275 4.550 0.001 0.000 0.344 272 Y C 0.398 176.267 175.900 -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 0.139 nan 8.280 nan 0.000 0.451 273 K N 3.489 123.925 120.400 0.060 0.000 2.523 273 K HA 0.401 4.722 4.320 0.001 0.000 0.257 273 K C -3.100 173.464 176.600 -0.060 0.000 0.932 273 K CA -2.142 54.154 56.287 0.014 0.000 0.812 273 K CB 2.629 35.131 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 0.110 31.563 31.700 -0.411 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 0.092 63.120 63.100 -0.119 0.000 1.055 275 P CB -0.487 31.232 31.700 0.032 0.000 1.980 276 I N 1.690 122.093 120.570 -0.278 0.000 2.421 276 I HA 0.061 4.231 4.170 0.001 0.000 0.291 276 I C 0.753 176.916 176.117 0.077 0.000 1.089 276 I CA -0.370 60.851 61.300 -0.131 0.000 1.354 276 I CB 0.782 38.739 38.000 -0.073 0.000 1.413 276 I HN -0.062 nan 8.210 nan 0.000 0.513 277 V N 5.657 125.689 119.914 0.197 0.000 2.509 277 V HA 0.052 4.173 4.120 0.001 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 3.313 123.761 120.400 0.080 0.000 2.581 278 D HA 0.315 4.955 4.640 0.001 0.000 0.238 278 D C 1.109 177.450 176.300 0.068 0.000 1.145 278 D CA 2.123 56.163 54.000 0.066 0.000 0.866 278 D CB 0.392 41.221 40.800 0.049 0.000 1.151 278 D HN 0.933 nan 8.370 nan 0.000 0.500 279 G N 3.546 112.386 108.800 0.067 0.000 2.254 279 G HA2 -0.302 3.659 3.960 0.001 0.000 0.225 279 G HA3 -0.302 3.659 3.960 0.001 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 0.561 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 0.001 0.000 0.191 280 D C 2.703 179.047 176.300 0.073 0.000 0.997 280 D CA 1.676 55.739 54.000 0.106 0.000 0.834 280 D CB -0.221 40.719 40.800 0.235 0.000 0.956 280 D HN 0.353 nan 8.370 nan 0.000 0.448 281 M N 0.451 120.099 119.600 0.080 0.000 2.202 281 M HA -0.124 4.356 4.480 0.001 0.000 0.262 281 M C 1.864 178.191 176.300 0.046 0.000 1.063 281 M CA 1.263 56.573 55.300 0.017 0.000 1.097 281 M CB -1.016 31.582 32.600 -0.004 0.000 1.382 281 M HN -0.018 nan 8.290 nan 0.000 0.413 282 E N 0.299 120.540 120.200 0.067 0.000 2.152 282 E HA 0.007 4.357 4.350 0.001 0.000 0.192 282 E C 2.211 178.846 176.600 0.059 0.000 0.983 282 E CA 0.695 57.145 56.400 0.084 0.000 0.818 282 E CB -0.367 29.367 29.700 0.058 0.000 0.758 282 E HN 0.444 nan 8.360 nan 0.000 0.467 283 L N 0.112 121.359 121.223 0.040 0.000 2.093 283 L HA -0.083 4.258 4.340 0.001 0.000 0.208 283 L C 2.133 179.014 176.870 0.017 0.000 1.085 283 L CA 0.928 55.781 54.840 0.021 0.000 0.755 283 L CB -0.335 41.737 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 0.001 0.000 0.251 284 I C 1.439 177.598 176.117 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 0.001 0.000 0.200 285 H C -0.359 174.919 175.328 -0.083 0.000 1.655 285 H CA 0.032 56.038 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 1.956 121.751 119.800 -0.010 0.000 2.322 286 Q HA 0.327 4.668 4.340 0.001 0.000 0.265 286 Q C -2.460 173.446 176.000 -0.157 0.000 0.985 286 Q CA -2.375 53.358 55.803 -0.117 0.000 0.849 286 Q CB 1.684 30.351 28.738 -0.117 0.000 1.274 286 Q HN 0.363 nan 8.270 nan 0.000 0.449 287 P HA 0.045 nan 4.420 nan 0.000 0.263 287 P C -0.353 176.820 177.300 -0.210 0.000 1.195 287 P CA 0.316 63.280 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 -0.667 119.734 120.570 -0.280 0.000 2.648 288 I HA 0.419 4.589 4.170 0.001 0.000 0.304 288 I C 0.468 176.495 176.117 -0.150 0.000 1.009 288 I CA -0.703 60.462 61.300 -0.225 0.000 1.114 288 I CB 2.028 39.893 38.000 -0.226 0.000 1.293 288 I HN 0.110 nan 8.210 nan 0.000 0.449 289 D N 3.050 123.384 120.400 -0.110 0.000 2.277 289 D HA 0.082 4.723 4.640 0.001 0.000 0.208 289 D C -0.085 176.360 176.300 0.242 0.000 0.962 289 D CA 1.502 55.549 54.000 0.080 0.000 0.865 289 D CB 0.160 41.068 40.800 0.180 0.000 0.939 289 D HN 0.559 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 0.493 5.021 4.527 0.001 0.000 0.314 290 F C -1.953 173.947 175.800 0.167 0.000 1.160 290 F CA -1.408 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 4.748 4.170 0.001 0.000 0.289 291 I C 0.047 176.406 176.117 0.402 0.000 1.010 291 I CA -1.106 60.329 61.300 0.224 0.000 1.098 291 I CB 2.009 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 7.339 116.355 108.800 0.360 0.000 2.350 292 G HA2 0.487 4.448 3.960 0.001 0.000 0.306 292 G HA3 0.487 4.448 3.960 0.001 0.000 0.306 292 G C -0.322 174.675 174.900 0.161 0.000 1.094 292 G CA -0.334 44.957 45.100 0.318 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 0.187 4.358 4.170 0.001 0.000 0.291 293 I C -0.536 175.630 176.117 0.081 0.000 1.019 293 I CA -0.919 60.444 61.300 0.106 0.000 1.302 293 I CB 1.127 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 6.977 125.727 118.700 0.084 0.000 2.501 294 N HA 0.240 4.981 4.740 0.001 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 1.280 39.801 38.487 0.057 0.000 1.122 294 N HN 0.426 nan 8.380 nan 0.000 0.507 295 Y N 1.777 121.983 120.300 -0.157 0.000 2.446 295 Y HA 0.405 4.956 4.550 0.001 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 0.981 120.894 120.300 -0.646 0.000 2.589 296 Y HA 0.258 4.809 4.550 0.001 0.000 0.274 296 Y C 0.572 176.298 175.900 -0.290 0.000 1.177 296 Y CA 0.486 58.472 58.100 -0.189 0.000 1.123 296 Y CB 1.052 39.562 38.460 0.083 0.000 1.330 296 Y HN 0.601 nan 8.280 nan 0.000 0.518 297 T N -0.537 113.702 114.554 -0.524 0.000 2.718 297 T HA 0.629 4.980 4.350 0.001 0.000 0.306 297 T C -1.676 173.020 174.700 -0.005 0.000 1.485 297 T CA 0.024 62.062 62.100 -0.103 0.000 0.997 297 T CB 1.098 70.021 68.868 0.091 0.000 1.504 297 T HN 0.181 nan 8.240 nan 0.000 0.497 298 S N 0.378 116.230 115.700 0.253 0.000 2.596 298 S HA 0.861 5.332 4.470 0.001 0.000 0.270 298 S C -0.607 174.011 174.600 0.029 0.000 1.155 298 S CA -0.340 58.011 58.200 0.252 0.000 0.827 298 S CB 1.400 64.958 63.200 0.596 0.000 1.130 298 S HN 1.355 nan 8.310 nan 0.000 0.467 299 S N 0.481 116.133 115.700 -0.080 0.000 2.823 299 S HA 0.795 5.265 4.470 0.001 0.000 0.316 299 S C -0.708 173.759 174.600 -0.221 0.000 1.116 299 S CA -0.948 57.164 58.200 -0.148 0.000 0.911 299 S CB 1.287 64.413 63.200 -0.124 0.000 1.276 299 S HN 0.984 nan 8.310 nan 0.000 0.565 300 M N 2.178 121.674 119.600 -0.174 0.000 2.046 300 M HA 0.496 4.976 4.480 0.001 0.000 0.309 300 M C -1.964 174.251 176.300 -0.140 0.000 0.935 300 M CA -0.380 54.838 55.300 -0.136 0.000 0.915 300 M CB 0.469 33.036 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 0.001 0.000 0.288 301 N C -1.284 174.168 175.510 -0.096 0.000 1.186 301 N CA -0.700 52.254 53.050 -0.159 0.000 0.917 301 N CB 1.431 39.801 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 0.390 4.731 4.340 0.001 0.000 0.272 302 R C -1.502 174.791 176.300 -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 2.376 122.627 120.300 -0.081 0.000 2.511 303 Y HA 0.251 4.801 4.550 0.001 0.000 0.332 303 Y C -0.769 175.098 175.900 -0.054 0.000 1.177 303 Y CA 0.315 58.367 58.100 -0.079 0.000 1.422 303 Y CB 0.708 39.135 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 0.001 0.000 0.271 304 N C -2.713 172.460 175.510 -0.561 0.000 1.216 304 N CA -1.605 51.110 53.050 -0.558 0.000 0.844 304 N CB 1.949 40.272 38.487 -0.273 0.000 1.462 304 N HN 0.258 nan 8.380 nan 0.000 0.555 305 P HA 0.066 nan 4.420 nan 0.000 0.226 305 P C 0.716 177.927 177.300 -0.148 0.000 1.153 305 P CA 0.640 63.562 63.100 -0.298 0.000 0.777 305 P CB 0.203 31.781 31.700 -0.202 0.000 0.794 306 G N -0.269 108.439 108.800 -0.153 0.000 2.553 306 G HA2 -0.007 3.954 3.960 0.001 0.000 0.278 306 G HA3 -0.007 3.954 3.960 0.001 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 0.035 nan 8.290 nan 0.000 0.508 307 E N -0.433 119.735 120.200 -0.053 0.000 2.118 307 E HA -0.174 4.176 4.350 0.001 0.000 0.195 307 E C 2.764 179.333 176.600 -0.051 0.000 0.992 307 E CA 1.040 57.417 56.400 -0.039 0.000 0.804 307 E CB -0.147 29.537 29.700 -0.028 0.000 0.741 307 E HN 0.444 nan 8.360 nan 0.000 0.458 308 A N 1.053 123.832 122.820 -0.068 0.000 2.024 308 A HA -0.123 4.198 4.320 0.001 0.000 0.220 308 A C 2.350 179.874 177.584 -0.100 0.000 1.164 308 A CA 1.670 53.660 52.037 -0.080 0.000 0.643 308 A CB -0.818 18.128 19.000 -0.089 0.000 0.806 308 A HN 0.364 nan 8.150 nan 0.000 0.451 309 G N -1.568 107.163 108.800 -0.115 0.000 2.464 309 G HA2 0.393 4.353 3.960 0.001 0.000 0.217 309 G HA3 0.393 4.353 3.960 0.001 0.000 0.217 309 G C 1.134 175.972 174.900 -0.104 0.000 1.138 309 G CA 0.693 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 -0.183 108.581 108.800 -0.061 0.000 2.693 310 G HA2 -0.274 3.686 3.960 0.001 0.000 0.226 310 G HA3 -0.274 3.686 3.960 0.001 0.000 0.226 310 G C 0.966 175.875 174.900 0.015 0.000 1.354 310 G CA 0.194 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 -0.350 119.274 119.600 0.040 0.000 2.149 311 M HA 0.039 4.519 4.480 0.001 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 -0.806 31.872 32.600 0.130 0.000 1.369 311 M HN 0.521 nan 8.290 nan 0.000 0.408 312 L N -0.161 120.991 121.223 -0.117 0.000 2.591 312 L HA 0.055 4.395 4.340 0.001 0.000 0.228 312 L C 0.740 177.456 176.870 -0.256 0.000 1.133 312 L CA -0.134 54.466 54.840 -0.401 0.000 0.880 312 L CB -0.262 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 0.247 115.957 115.700 0.018 0.000 3.614 313 S HA -0.188 4.282 4.470 0.001 0.000 0.360 313 S C 0.424 174.953 174.600 -0.119 0.000 1.023 313 S CA 0.951 59.153 58.200 0.003 0.000 1.114 313 S CB -1.070 62.299 63.200 0.281 0.000 0.907 313 S HN 0.516 nan 8.310 nan 0.000 0.470 314 S N 0.776 116.360 115.700 -0.193 0.000 2.664 314 S HA 0.390 4.861 4.470 0.001 0.000 0.262 314 S C -0.674 173.811 174.600 -0.192 0.000 1.229 314 S CA -0.627 57.451 58.200 -0.202 0.000 1.151 314 S CB 0.929 63.953 63.200 -0.294 0.000 1.054 314 S HN 0.482 nan 8.310 nan 0.000 0.483 315 E N 3.824 123.921 120.200 -0.172 0.000 2.229 315 E HA 0.578 4.928 4.350 0.001 0.000 0.283 315 E C -0.098 176.394 176.600 -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 0.445 4.766 4.320 0.001 0.000 0.270 316 A C -0.307 177.173 177.584 -0.173 0.000 1.121 316 A CA -0.402 51.539 52.037 -0.161 0.000 0.800 316 A CB 0.335 19.260 19.000 -0.125 0.000 1.052 316 A HN 0.695 nan 8.150 nan 0.000 0.493 317 I N 1.751 122.199 120.570 -0.203 0.000 2.436 317 I HA 0.198 4.368 4.170 0.001 0.000 0.289 317 I C 0.634 176.680 176.117 -0.117 0.000 1.010 317 I CA -0.449 60.717 61.300 -0.222 0.000 1.098 317 I CB 1.977 39.698 38.000 -0.464 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 0.115 4.586 4.470 0.001 0.000 0.290 318 S C 1.056 175.668 174.600 0.020 0.000 1.290 318 S CA 0.061 58.255 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 0.001 0.000 0.245 319 M C 1.773 178.129 176.300 0.094 0.000 1.128 319 M CA 0.651 55.999 55.300 0.080 0.000 1.069 319 M CB -0.273 32.385 32.600 0.096 0.000 1.469 319 M HN 0.986 nan 8.290 nan 0.000 0.494 320 G N 1.255 110.105 108.800 0.083 0.000 2.155 320 G HA2 -0.257 3.704 3.960 0.001 0.000 0.257 320 G HA3 -0.257 3.704 3.960 0.001 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 0.688 123.584 122.820 0.127 0.000 2.346 321 A HA 0.679 5.000 4.320 0.001 0.000 0.252 321 A C -0.761 176.916 177.584 0.156 0.000 1.089 321 A CA -0.346 51.784 52.037 0.156 0.000 0.797 321 A CB 0.244 19.369 19.000 0.208 0.000 1.047 321 A HN 0.349 nan 8.150 nan 0.000 0.494 322 P HA 0.237 nan 4.420 nan 0.000 0.269 322 P C -0.883 176.537 177.300 0.201 0.000 1.209 322 P CA 0.170 63.371 63.100 0.169 0.000 0.776 322 P CB 0.581 32.386 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 4.786 4.320 0.001 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 1.464 34.038 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 0.090 4.440 4.350 0.001 0.000 0.280 324 T C 0.618 175.140 174.700 -0.297 0.000 0.984 324 T CA -0.554 61.325 62.100 -0.370 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 -0.357 119.807 120.400 -0.392 0.000 2.351 325 D HA -0.004 4.637 4.640 0.001 0.000 0.216 325 D C 1.367 177.495 176.300 -0.286 0.000 0.968 325 D CA 0.498 54.367 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 -0.957 119.316 120.570 -0.495 0.000 3.883 326 I HA 0.091 4.262 4.170 0.001 0.000 0.326 326 I C 1.055 176.942 176.117 -0.384 0.000 1.283 326 I CA 0.435 61.420 61.300 -0.525 0.000 1.161 326 I CB 0.218 37.669 38.000 -0.914 0.000 1.012 326 I HN 0.090 nan 8.210 nan 0.000 0.421 327 G N 0.207 108.865 108.800 -0.236 0.000 2.141 327 G HA2 -0.235 3.725 3.960 0.001 0.000 0.231 327 G HA3 -0.235 3.725 3.960 0.001 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 1.930 123.228 121.300 -0.003 0.000 2.351 328 W HA 0.630 5.292 4.660 0.003 0.000 0.311 328 W C 0.631 177.200 176.519 0.084 0.000 1.168 328 W CA -1.748 55.618 57.345 0.035 0.000 1.200 328 W CB 0.252 29.729 29.460 0.029 0.000 1.221 328 W HN 0.191 nan 8.180 nan 0.000 0.519 329 E N 2.456 122.854 120.200 0.330 0.000 2.398 329 E HA 0.088 4.439 4.350 0.001 0.000 0.263 329 E C -0.070 176.758 176.600 0.380 0.000 1.046 329 E CA -0.264 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 3.310 124.116 120.570 0.393 0.000 2.301 330 I HA 0.073 4.243 4.170 0.001 0.000 0.292 330 I C -0.560 175.837 176.117 0.465 0.000 1.046 330 I CA -0.128 61.464 61.300 0.487 0.000 1.282 330 I CB -0.367 37.905 38.000 0.453 0.000 1.409 330 I HN 0.534 nan 8.210 nan 0.000 0.484 331 Y N 5.927 126.442 120.300 0.358 0.000 2.592 331 Y HA 0.514 5.064 4.550 0.001 0.000 0.354 331 Y C 1.010 177.071 175.900 0.268 0.000 1.063 331 Y CA -0.640 57.628 58.100 0.280 0.000 1.205 331 Y CB 1.266 39.908 38.460 0.304 0.000 1.106 331 Y HN 0.674 nan 8.280 nan 0.000 0.649 332 A N 1.739 124.473 122.820 -0.143 0.000 1.948 332 A HA -0.227 4.093 4.320 0.001 0.000 0.220 332 A C 1.999 179.338 177.584 -0.409 0.000 1.177 332 A CA 2.148 53.835 52.037 -0.583 0.000 0.636 332 A CB -0.267 18.279 19.000 -0.757 0.000 0.815 332 A HN 0.788 nan 8.150 nan 0.000 0.449 333 E N -0.736 119.174 120.200 -0.484 0.000 2.265 333 E HA -0.098 4.252 4.350 0.001 0.000 0.196 333 E C 1.930 178.420 176.600 -0.184 0.000 0.996 333 E CA 0.738 56.916 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 0.912 109.686 108.800 -0.044 0.000 2.448 334 G HA2 -0.246 3.715 3.960 0.001 0.000 0.219 334 G HA3 -0.246 3.715 3.960 0.001 0.000 0.219 334 G C 1.462 175.947 174.900 -0.693 0.000 1.127 334 G CA 0.296 45.441 45.100 0.076 0.000 0.766 334 G HN 0.251 nan 8.290 nan 0.000 0.552 335 L N -0.825 119.866 121.223 -0.886 0.000 1.994 335 L HA -0.087 4.253 4.340 0.001 0.000 0.208 335 L C 2.584 179.185 176.870 -0.448 0.000 1.071 335 L CA 1.816 56.117 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 1.039 121.120 120.300 -0.365 0.000 2.128 336 Y HA -0.321 4.229 4.550 0.001 0.000 0.284 336 Y C 2.252 177.982 175.900 -0.284 0.000 1.154 336 Y CA 2.041 59.993 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 0.235 120.374 120.400 -0.433 0.000 2.123 337 D HA -0.188 4.453 4.640 0.001 0.000 0.196 337 D C 2.167 177.879 176.300 -0.979 0.000 0.992 337 D CA 1.509 55.158 54.000 -0.585 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 0.588 121.105 121.223 -1.177 0.000 2.056 338 L HA -0.073 4.267 4.340 0.001 0.000 0.207 338 L C 2.169 178.802 176.870 -0.395 0.000 1.078 338 L CA 1.335 55.606 54.840 -0.947 0.000 0.749 338 L CB -0.563 41.118 42.059 -0.630 0.000 0.901 338 L HN 0.009 nan 8.230 nan 0.000 0.433 339 L N -0.946 120.065 121.223 -0.353 0.000 2.046 339 L HA -0.198 4.143 4.340 0.001 0.000 0.208 339 L C 2.748 179.496 176.870 -0.204 0.000 1.077 339 L CA 1.252 55.975 54.840 -0.196 0.000 0.747 339 L CB -0.543 41.422 42.059 -0.156 0.000 0.896 339 L HN 0.258 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 0.001 0.000 0.235 340 R C 2.296 178.517 176.300 -0.132 0.000 1.131 340 R CA 1.690 57.591 56.100 -0.331 0.000 0.960 340 R CB -0.908 29.051 30.300 -0.568 0.000 0.856 340 R HN 0.324 nan 8.270 nan 0.000 0.436 341 Y N 0.455 120.626 120.300 -0.214 0.000 2.114 341 Y HA -0.213 4.337 4.550 0.001 0.000 0.284 341 Y C 2.020 177.933 175.900 0.022 0.000 1.143 341 Y CA 2.566 60.640 58.100 -0.042 0.000 1.135 341 Y CB -0.578 37.908 38.460 0.044 0.000 0.980 341 Y HN 0.105 nan 8.280 nan 0.000 0.499 342 T N 0.694 115.357 114.554 0.183 0.000 2.746 342 T HA -0.198 4.153 4.350 0.001 0.000 0.267 342 T C 2.085 176.854 174.700 0.116 0.000 1.039 342 T CA 1.401 63.650 62.100 0.249 0.000 1.142 342 T CB -0.781 68.210 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 -0.143 4.178 4.320 0.001 0.000 0.217 343 A C 2.117 179.667 177.584 -0.056 0.000 1.181 343 A CA 1.660 53.688 52.037 -0.016 0.000 0.623 343 A CB -0.550 18.427 19.000 -0.037 0.000 0.818 343 A HN 0.355 nan 8.150 nan 0.000 0.443 344 D N -0.483 119.847 120.400 -0.117 0.000 2.084 344 D HA -0.129 4.511 4.640 0.001 0.000 0.196 344 D C 1.927 178.098 176.300 -0.216 0.000 0.985 344 D CA 1.616 55.527 54.000 -0.149 0.000 0.826 344 D CB -0.314 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 -0.218 119.945 120.400 -0.395 0.000 2.057 345 K HA -0.126 4.195 4.320 0.001 0.000 0.206 345 K C 1.046 177.335 176.600 -0.518 0.000 1.050 345 K CA 0.955 56.900 56.287 -0.571 0.000 0.935 345 K CB -0.040 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 0.001 0.000 0.294 346 Y C 0.870 176.700 175.900 -0.117 0.000 1.170 346 Y CA 0.058 58.002 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 1.333 110.158 108.800 0.043 0.000 2.198 347 G HA2 -0.387 3.573 3.960 0.001 0.000 0.257 347 G HA3 -0.387 3.573 3.960 0.001 0.000 0.257 347 G C 0.228 175.167 174.900 0.065 0.000 1.042 347 G CA 0.207 45.349 45.100 0.070 0.000 0.791 347 G HN 0.550 nan 8.290 nan 0.000 0.502 348 N N -1.062 117.662 118.700 0.041 0.000 2.688 348 N HA -0.130 4.611 4.740 0.001 0.000 0.258 348 N C -1.016 174.528 175.510 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 38.285 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 0.955 115.548 114.554 0.065 0.000 2.888 350 T HA 0.255 4.606 4.350 0.001 0.000 0.301 350 T C 0.256 174.914 174.700 -0.069 0.000 1.001 350 T CA 0.307 62.380 62.100 -0.045 0.000 1.147 350 T CB -0.456 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 3.478 124.583 121.223 -0.196 0.000 2.362 351 L HA 0.583 4.924 4.340 0.001 0.000 0.271 351 L C -1.187 175.507 176.870 -0.293 0.000 1.002 351 L CA -1.102 53.669 54.840 -0.115 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 0.408 4.958 4.550 0.001 0.000 0.336 352 Y C 0.031 175.900 175.900 -0.052 0.000 0.979 352 Y CA -0.672 57.384 58.100 -0.074 0.000 1.080 352 Y CB 1.921 40.246 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 4.179 4.170 0.001 0.000 0.300 353 I C 0.991 177.044 176.117 -0.106 0.000 1.159 353 I CA 0.204 61.532 61.300 0.047 0.000 1.339 353 I CB 0.373 38.455 38.000 0.136 0.000 1.458 353 I HN 0.786 nan 8.210 nan 0.000 0.577 354 T N 1.331 115.831 114.554 -0.091 0.000 3.118 354 T HA 0.116 4.467 4.350 0.001 0.000 0.260 354 T C 0.555 175.191 174.700 -0.108 0.000 1.139 354 T CA 0.450 62.443 62.100 -0.179 0.000 1.085 354 T CB 0.016 68.798 68.868 -0.144 0.000 0.934 354 T HN 0.559 nan 8.240 nan 0.000 0.518 355 E N 0.380 120.515 120.200 -0.108 0.000 2.397 355 E HA 0.499 4.849 4.350 0.001 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 -0.077 0.000 0.793 355 E CB 1.596 31.258 29.700 -0.063 0.000 1.259 355 E HN 0.208 nan 8.360 nan 0.000 0.406 356 N N 1.551 120.133 118.700 -0.197 0.000 2.999 356 N HA 0.511 5.252 4.740 0.001 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 -0.171 0.000 1.018 356 N CB 1.691 40.212 38.487 0.057 0.000 1.600 356 N HN 0.614 nan 8.380 nan 0.000 0.621 357 G N 0.707 109.741 108.800 0.389 0.000 2.550 357 G HA2 0.814 4.775 3.960 0.001 0.000 0.293 357 G HA3 0.814 4.775 3.960 0.001 0.000 0.293 357 G C -1.831 173.168 174.900 0.167 0.000 1.402 357 G CA -0.136 45.247 45.100 0.470 0.000 0.784 357 G HN 0.719 nan 8.290 nan 0.000 0.482 358 A N -1.358 121.318 122.820 -0.239 0.000 2.401 358 A HA 0.645 4.966 4.320 0.001 0.000 0.310 358 A C -0.412 176.588 177.584 -0.973 0.000 1.075 358 A CA -0.320 51.221 52.037 -0.826 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 5.211 4.460 0.001 0.000 0.328 359 C C -1.501 172.852 174.990 -1.060 0.000 1.187 359 C CA -0.404 57.690 59.018 -1.540 0.000 1.665 359 C CB -2.058 24.652 27.740 -1.717 0.000 2.253 359 C HN 0.546 nan 8.230 nan 0.000 0.497 360 Y N 5.374 125.435 120.300 -0.398 0.000 2.329 360 Y HA 0.376 4.928 4.550 0.002 0.000 0.328 360 Y C 0.802 176.617 175.900 -0.140 0.000 0.992 360 Y CA -0.811 57.156 58.100 -0.220 0.000 1.151 360 Y CB 0.937 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 2.023 120.756 118.700 0.055 0.000 2.471 361 N HA -0.012 4.728 4.740 0.001 0.000 0.205 361 N C -0.899 174.657 175.510 0.076 0.000 1.251 361 N CA 0.163 53.241 53.050 0.048 0.000 0.843 361 N CB -0.261 38.242 38.487 0.028 0.000 1.044 361 N HN 0.712 nan 8.380 nan 0.000 0.461 362 D N 0.118 120.566 120.400 0.079 0.000 2.493 362 D HA 0.207 4.848 4.640 0.001 0.000 0.240 362 D C 1.127 177.468 176.300 0.067 0.000 1.142 362 D CA 0.556 54.586 54.000 0.050 0.000 0.872 362 D CB 0.785 41.598 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 4.476 3.960 0.001 0.000 0.258 363 G HA3 0.515 4.476 3.960 0.001 0.000 0.258 363 G C -0.818 173.947 174.900 -0.225 0.000 1.356 363 G CA -0.765 44.292 45.100 -0.072 0.000 1.052 363 G HN 0.323 nan 8.290 nan 0.000 0.550 364 L N 0.908 121.915 121.223 -0.360 0.000 2.410 364 L HA 0.313 4.653 4.340 0.001 0.000 0.273 364 L C 0.944 177.717 176.870 -0.160 0.000 1.152 364 L CA 0.367 55.028 54.840 -0.299 0.000 0.855 364 L CB 1.175 43.045 42.059 -0.314 0.000 1.129 364 L HN 0.344 nan 8.230 nan 0.000 0.463 365 S N 2.746 118.364 115.700 -0.136 0.000 2.681 365 S HA 0.362 4.832 4.470 0.001 0.000 0.270 365 S C 1.401 175.978 174.600 -0.037 0.000 1.209 365 S CA -0.762 57.413 58.200 -0.041 0.000 0.988 365 S CB 0.729 63.962 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 4.231 4.340 0.001 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 0.630 121.046 120.400 0.027 0.000 2.178 367 D HA -0.170 4.471 4.640 0.001 0.000 0.201 367 D C 1.682 177.982 176.300 0.000 0.000 0.980 367 D CA 1.513 55.546 54.000 0.056 0.000 0.842 367 D CB 0.325 41.244 40.800 0.199 0.000 0.948 367 D HN 0.443 nan 8.370 nan 0.000 0.472 368 G N 0.391 109.160 108.800 -0.051 0.000 2.195 368 G HA2 -0.235 3.726 3.960 0.001 0.000 0.224 368 G HA3 -0.235 3.726 3.960 0.001 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 -0.828 119.561 120.500 -0.185 0.000 2.873 369 R HA 0.753 5.093 4.340 0.001 0.000 0.264 369 R C -0.772 175.243 176.300 -0.476 0.000 1.026 369 R CA -1.013 54.918 56.100 -0.281 0.000 1.002 369 R CB 1.143 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 2.353 122.698 120.570 -0.377 0.000 2.330 370 I HA 0.163 4.334 4.170 0.001 0.000 0.286 370 I C -0.172 175.789 176.117 -0.260 0.000 1.025 370 I CA -0.264 60.855 61.300 -0.302 0.000 1.197 370 I CB 0.830 38.739 38.000 -0.153 0.000 1.358 370 I HN 0.337 nan 8.210 nan 0.000 0.467 371 H N 5.284 124.351 119.070 -0.005 0.000 2.855 371 H HA 0.141 4.697 4.556 -0.001 0.000 0.238 371 H C -0.256 175.055 175.328 -0.030 0.000 1.847 371 H CA -0.394 55.653 56.048 -0.002 0.000 1.368 371 H CB -0.470 29.286 29.762 -0.010 0.000 1.758 371 H HN 0.529 nan 8.280 nan 0.000 0.546 372 D N 1.084 121.511 120.400 0.046 0.000 2.845 372 D HA -0.039 4.602 4.640 0.001 0.000 0.235 372 D C 1.092 177.346 176.300 -0.078 0.000 1.158 372 D CA -0.343 53.642 54.000 -0.026 0.000 0.990 372 D CB 0.538 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 4.197 4.340 0.001 0.000 0.205 373 Q C 1.676 177.555 176.000 -0.201 0.000 0.980 373 Q CA 1.095 56.824 55.803 -0.123 0.000 0.862 373 Q CB -0.022 28.662 28.738 -0.091 0.000 0.905 373 Q HN 0.501 nan 8.270 nan 0.000 0.429 374 R N -0.360 119.949 120.500 -0.319 0.000 2.096 374 R HA -0.093 4.248 4.340 0.001 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 0.001 0.000 0.229 375 R C 2.079 178.386 176.300 0.012 0.000 1.120 375 R CA 1.148 57.334 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 1.131 121.574 120.570 -0.210 0.000 2.179 376 I HA -0.297 3.874 4.170 0.001 0.000 0.242 376 I C 1.578 177.365 176.117 -0.549 0.000 1.088 376 I CA 1.347 62.266 61.300 -0.636 0.000 1.357 376 I CB -0.365 37.204 38.000 -0.718 0.000 1.051 376 I HN 0.196 nan 8.210 nan 0.000 0.409 377 D N 0.111 120.364 120.400 -0.245 0.000 2.117 377 D HA -0.241 4.400 4.640 0.001 0.000 0.197 377 D C 1.914 178.249 176.300 0.058 0.000 0.987 377 D CA 1.437 55.379 54.000 -0.096 0.000 0.829 377 D CB -0.467 40.312 40.800 -0.035 0.000 0.961 377 D HN 0.374 nan 8.370 nan 0.000 0.460 378 Y N 1.600 121.938 120.300 0.064 0.000 2.114 378 Y HA -0.184 4.367 4.550 0.001 0.000 0.284 378 Y C 2.298 178.365 175.900 0.277 0.000 1.143 378 Y CA 1.422 59.663 58.100 0.234 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 -0.087 121.348 121.223 0.353 0.000 2.012 379 L HA -0.276 4.065 4.340 0.001 0.000 0.210 379 L C 2.836 179.871 176.870 0.275 0.000 1.073 379 L CA 1.298 56.333 54.840 0.325 0.000 0.748 379 L CB -1.193 41.056 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 0.001 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 -0.552 18.518 19.000 0.117 0.000 0.822 380 A HN 0.359 nan 8.150 nan 0.000 0.444 381 M N -1.728 117.900 119.600 0.045 0.000 2.108 381 M HA -0.191 4.289 4.480 0.001 0.000 0.261 381 M C 2.125 178.339 176.300 -0.143 0.000 1.066 381 M CA 1.891 57.148 55.300 -0.071 0.000 1.107 381 M CB -0.545 31.994 32.600 -0.103 0.000 1.356 381 M HN 0.578 nan 8.290 nan 0.000 0.406 382 H N -0.211 118.809 119.070 -0.084 0.000 2.428 382 H HA 0.048 4.604 4.556 0.001 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 -0.100 29.669 29.762 0.011 0.000 1.403 382 H HN 0.263 nan 8.280 nan 0.000 0.533 383 L N -0.190 121.142 121.223 0.181 0.000 2.217 383 L HA -0.091 4.250 4.340 0.001 0.000 0.211 383 L C 1.838 178.824 176.870 0.193 0.000 1.107 383 L CA 0.731 55.701 54.840 0.217 0.000 0.783 383 L CB -0.187 42.028 42.059 0.259 0.000 0.919 383 L HN 0.324 nan 8.230 nan 0.000 0.442 384 I N -0.727 119.825 120.570 -0.029 0.000 2.315 384 I HA -0.242 3.929 4.170 0.001 0.000 0.248 384 I C 2.500 178.525 176.117 -0.153 0.000 1.117 384 I CA 0.870 62.009 61.300 -0.269 0.000 1.404 384 I CB -0.151 37.569 38.000 -0.466 0.000 1.071 384 I HN 0.342 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 -0.044 4.296 4.340 0.001 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 -0.343 28.332 28.738 -0.104 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 0.001 0.000 0.216 386 A C 2.376 179.966 177.584 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 -0.768 114.799 115.700 -0.221 0.000 2.382 387 S HA -0.192 4.278 4.470 0.001 0.000 0.228 387 S C 2.211 176.664 174.600 -0.244 0.000 1.027 387 S CA 1.471 59.331 58.200 -0.568 0.000 0.991 387 S CB -0.402 62.388 63.200 -0.684 0.000 0.823 387 S HN 0.609 nan 8.310 nan 0.000 0.469 388 R N 0.505 120.927 120.500 -0.131 0.000 2.083 388 R HA -0.070 4.270 4.340 0.001 0.000 0.237 388 R C 2.374 178.685 176.300 0.018 0.000 1.137 388 R CA 1.488 57.528 56.100 -0.100 0.000 0.951 388 R CB -0.725 29.457 30.300 -0.197 0.000 0.851 388 R HN 0.456 nan 8.270 nan 0.000 0.434 389 A N 1.096 123.994 122.820 0.129 0.000 1.902 389 A HA -0.148 4.173 4.320 0.001 0.000 0.217 389 A C 2.173 179.805 177.584 0.081 0.000 1.181 389 A CA 1.512 53.664 52.037 0.192 0.000 0.623 389 A CB -0.505 18.581 19.000 0.143 0.000 0.818 389 A HN 0.387 nan 8.150 nan 0.000 0.443 390 I N -0.432 120.147 120.570 0.016 0.000 2.226 390 I HA -0.197 3.974 4.170 0.001 0.000 0.245 390 I C 2.299 178.404 176.117 -0.019 0.000 1.100 390 I CA 1.174 62.469 61.300 -0.007 0.000 1.374 390 I CB -0.365 37.589 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 0.001 0.000 0.194 391 E C 1.017 177.617 176.600 0.000 0.000 0.989 391 E CA 1.019 57.395 56.400 -0.039 0.000 0.824 391 E CB -0.305 29.356 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 4.719 4.640 0.001 0.000 0.234 392 D C 0.926 177.259 176.300 0.056 0.000 1.122 392 D CA 0.542 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 0.401 109.222 108.800 0.034 0.000 2.184 393 G HA2 -0.302 3.658 3.960 0.001 0.000 0.264 393 G HA3 -0.302 3.658 3.960 0.001 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 0.909 121.496 120.570 0.028 0.000 2.529 394 I HA 0.121 4.291 4.170 0.001 0.000 0.284 394 I C 0.413 176.549 176.117 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 5.951 124.664 118.700 0.022 0.000 3.193 395 N HA 0.095 4.836 4.740 0.001 0.000 0.312 395 N C -0.590 174.921 175.510 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 1.599 122.860 121.223 0.063 0.000 2.283 396 L HA 0.188 4.529 4.340 0.001 0.000 0.287 396 L C 0.988 177.952 176.870 0.157 0.000 1.073 396 L CA 0.191 55.094 54.840 0.107 0.000 0.822 396 L CB 0.696 42.891 42.059 0.226 0.000 1.186 396 L HN -0.075 nan 8.230 nan 0.000 0.436 397 K N 3.761 124.103 120.400 -0.098 0.000 2.353 397 K HA 0.489 4.809 4.320 0.001 0.000 0.195 397 K C 0.405 176.762 176.600 -0.406 0.000 1.031 397 K CA 0.404 56.604 56.287 -0.145 0.000 1.079 397 K CB 0.801 33.147 32.500 -0.257 0.000 0.857 397 K HN 0.735 nan 8.250 nan 0.000 0.535 398 G N 0.098 108.598 108.800 -0.500 0.000 2.547 398 G HA2 0.382 4.343 3.960 0.001 0.000 0.291 398 G HA3 0.382 4.343 3.960 0.001 0.000 0.291 398 G C -2.322 172.355 174.900 -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 0.370 120.378 120.300 -0.487 0.000 2.421 399 Y HA 0.756 5.306 4.550 0.000 0.000 0.339 399 Y C -0.829 175.125 175.900 0.091 0.000 0.996 399 Y CA -1.158 56.933 58.100 -0.015 0.000 1.046 399 Y CB 2.116 40.699 38.460 0.205 0.000 1.226 399 Y HN 0.487 nan 8.280 nan 0.000 0.445 400 M N 6.265 125.624 119.600 -0.402 0.000 2.035 400 M HA 0.239 4.720 4.480 0.001 0.000 0.286 400 M C -1.000 175.073 176.300 -0.379 0.000 0.907 400 M CA -0.817 54.353 55.300 -0.217 0.000 0.935 400 M CB 1.492 33.975 32.600 -0.194 0.000 1.557 400 M HN 0.714 nan 8.290 nan 0.000 0.426 401 E N 3.223 123.268 120.200 -0.258 0.000 2.384 401 E HA -0.003 4.347 4.350 0.001 0.000 0.266 401 E C -0.859 175.792 176.600 0.084 0.000 1.012 401 E CA -0.290 56.027 56.400 -0.139 0.000 0.901 401 E CB 0.887 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 4.750 126.063 121.300 0.022 0.000 2.303 402 W HA 0.213 4.873 4.660 0.001 0.000 0.318 402 W C -0.533 176.088 176.519 0.170 0.000 1.362 402 W CA 0.337 57.754 57.345 0.120 0.000 1.234 402 W CB 0.357 29.969 29.460 0.253 0.000 1.248 402 W HN 0.754 nan 8.180 nan 0.000 0.546 403 S N 4.264 119.284 115.700 -1.133 0.000 3.131 403 S HA -0.283 4.188 4.470 0.001 0.000 0.767 403 S C 0.280 174.681 174.600 -0.332 0.000 0.744 403 S CA 0.186 57.769 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 6.286 127.392 121.223 -0.196 0.000 2.093 404 L HA 0.322 4.662 4.340 0.001 0.000 0.208 404 L C 0.903 177.767 176.870 -0.010 0.000 1.085 404 L CA 2.350 57.190 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 -2.354 117.196 119.600 -0.084 0.000 2.593 405 M HA 0.456 4.936 4.480 0.001 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 1.307 33.860 32.600 -0.078 0.000 1.738 405 M HN -0.280 nan 8.290 nan 0.000 0.461 406 D N 2.912 123.272 120.400 -0.067 0.000 2.472 406 D HA 0.274 4.915 4.640 0.001 0.000 0.237 406 D C -0.667 175.727 176.300 0.157 0.000 1.141 406 D CA 0.755 54.772 54.000 0.027 0.000 0.875 406 D CB 0.396 41.164 40.800 -0.054 0.000 1.192 406 D HN 0.778 nan 8.370 nan 0.000 0.450 407 N N -0.292 118.541 118.700 0.221 0.000 3.316 407 N HA 0.281 5.021 4.740 0.001 0.000 0.300 407 N C -1.214 174.367 175.510 0.117 0.000 1.567 407 N CA -0.926 52.261 53.050 0.227 0.000 0.821 407 N CB 0.091 38.584 38.487 0.010 0.000 1.748 407 N HN 0.218 nan 8.380 nan 0.000 0.603 408 F N 0.915 120.705 119.950 -0.266 0.000 2.490 408 F HA 0.243 4.771 4.527 0.001 0.000 0.357 408 F C 0.702 176.061 175.800 -0.736 0.000 1.166 408 F CA -0.381 57.128 58.000 -0.818 0.000 1.116 408 F CB 0.259 38.729 39.000 -0.883 0.000 1.171 408 F HN 0.578 nan 8.300 nan 0.000 0.576 409 E N 7.148 126.806 120.200 -0.903 0.000 2.515 409 E HA 0.141 4.491 4.350 0.001 0.000 0.315 409 E C -0.132 176.054 176.600 -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 0.584 121.283 121.300 -1.002 0.000 2.259 410 W HA -0.477 4.183 4.660 0.001 0.000 0.293 410 W C 1.895 178.133 176.519 -0.467 0.000 1.351 410 W CA 1.109 57.939 57.345 -0.858 0.000 1.295 410 W CB -1.707 27.411 29.460 -0.570 0.000 0.892 410 W HN 0.306 nan 8.180 nan 0.000 0.520 411 A N -0.103 122.954 122.820 0.395 0.000 2.070 411 A HA -0.158 4.162 4.320 0.001 0.000 0.220 411 A C 1.633 179.310 177.584 0.155 0.000 1.159 411 A CA 1.993 54.285 52.037 0.424 0.000 0.656 411 A CB -0.591 18.746 19.000 0.563 0.000 0.800 411 A HN 0.495 nan 8.150 nan 0.000 0.453 412 E N -0.636 119.586 120.200 0.037 0.000 2.427 412 E HA 0.205 4.556 4.350 0.001 0.000 0.196 412 E C 1.443 177.946 176.600 -0.162 0.000 1.028 412 E CA 0.656 57.041 56.400 -0.024 0.000 0.864 412 E CB -0.471 29.232 29.700 0.005 0.000 0.813 412 E HN 0.680 nan 8.360 nan 0.000 0.514 413 G N 1.012 109.564 108.800 -0.414 0.000 2.539 413 G HA2 -0.346 3.615 3.960 0.001 0.000 0.256 413 G HA3 -0.346 3.615 3.960 0.001 0.000 0.256 413 G C 0.311 174.818 174.900 -0.654 0.000 1.233 413 G CA 0.256 45.039 45.100 -0.529 0.000 0.936 413 G HN 0.272 nan 8.290 nan 0.000 0.571 414 Y N 2.005 122.167 120.300 -0.231 0.000 2.482 414 Y HA 0.327 4.878 4.550 0.001 0.000 0.270 414 Y C 2.805 178.640 175.900 -0.109 0.000 1.152 414 Y CA 1.171 59.064 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 0.178 109.005 108.800 0.045 0.000 2.450 415 G HA2 -0.154 3.807 3.960 0.001 0.000 0.220 415 G HA3 -0.154 3.807 3.960 0.001 0.000 0.220 415 G C 0.881 175.810 174.900 0.048 0.000 1.130 415 G CA 0.496 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 1.115 120.727 119.600 0.019 0.000 2.108 416 M HA 0.389 4.869 4.480 0.001 0.000 0.354 416 M C -0.293 176.051 176.300 0.074 0.000 1.229 416 M CA -0.155 55.142 55.300 -0.005 0.000 1.081 416 M CB 1.438 34.035 32.600 -0.005 0.000 1.606 416 M HN 0.001 nan 8.290 nan 0.000 0.467 417 R N 2.338 122.833 120.500 -0.008 0.000 2.255 417 R HA 0.396 4.736 4.340 0.001 0.000 0.326 417 R C -0.254 176.009 176.300 -0.061 0.000 0.986 417 R CA -0.174 55.952 56.100 0.044 0.000 0.847 417 R CB 1.031 31.351 30.300 0.032 0.000 1.111 417 R HN 0.560 nan 8.270 nan 0.000 0.452 418 F N 0.177 120.112 119.950 -0.025 0.000 2.706 418 F HA 0.252 4.780 4.527 0.003 0.000 0.308 418 F C 1.532 177.295 175.800 -0.062 0.000 1.095 418 F CA -0.280 57.711 58.000 -0.016 0.000 1.244 418 F CB 0.928 39.992 39.000 0.107 0.000 1.063 418 F HN 0.617 nan 8.300 nan 0.000 0.582 419 G N 0.046 108.894 108.800 0.079 0.000 2.537 419 G HA2 0.362 4.322 3.960 0.001 0.000 0.273 419 G HA3 0.362 4.322 3.960 0.001 0.000 0.273 419 G C 0.729 175.661 174.900 0.054 0.000 1.189 419 G CA -0.430 44.676 45.100 0.009 0.000 0.881 419 G HN 0.170 nan 8.290 nan 0.000 0.535 420 L N -0.213 121.059 121.223 0.082 0.000 2.375 420 L HA 0.143 4.483 4.340 0.001 0.000 0.215 420 L C 0.265 177.209 176.870 0.123 0.000 1.108 420 L CA 0.301 55.240 54.840 0.165 0.000 0.830 420 L CB 0.071 42.298 42.059 0.279 0.000 0.959 420 L HN 0.103 nan 8.230 nan 0.000 0.457 421 V N -0.232 119.702 119.914 0.033 0.000 2.409 421 V HA 0.210 4.331 4.120 0.001 0.000 0.291 421 V C -0.120 175.932 176.094 -0.070 0.000 1.020 421 V CA -0.820 61.428 62.300 -0.087 0.000 0.848 421 V CB 1.403 33.136 31.823 -0.149 0.000 0.990 421 V HN 0.125 nan 8.190 nan 0.000 0.430 422 H N 4.566 123.544 119.070 -0.152 0.000 2.722 422 H HA 0.429 4.987 4.556 0.003 0.000 0.328 422 H C -1.224 173.973 175.328 -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 0.405 nan 8.280 nan 0.000 0.544 423 V N 6.604 126.055 119.914 -0.772 0.000 2.444 423 V HA 0.032 4.152 4.120 0.001 0.000 0.294 423 V C 0.248 175.739 176.094 -1.004 0.000 1.022 423 V CA -0.920 60.969 62.300 -0.685 0.000 0.850 423 V CB 1.567 33.025 31.823 -0.609 0.000 0.992 423 V HN 0.779 nan 8.190 nan 0.000 0.426 424 D N 3.812 123.912 120.400 -0.501 0.000 2.365 424 D HA 0.135 4.776 4.640 0.001 0.000 0.237 424 D C 0.378 176.456 176.300 -0.369 0.000 1.190 424 D CA -0.184 53.619 54.000 -0.327 0.000 0.867 424 D CB 0.980 41.751 40.800 -0.048 0.000 1.050 424 D HN 0.535 nan 8.370 nan 0.000 0.491 425 Y N 1.951 122.145 120.300 -0.177 0.000 2.483 425 Y HA -0.128 4.422 4.550 0.001 0.000 0.291 425 Y C 1.929 177.721 175.900 -0.179 0.000 1.143 425 Y CA 0.539 58.487 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 0.403 nan 8.280 nan 0.000 0.556 426 D N -1.221 119.180 120.400 0.001 0.000 2.183 426 D HA -0.072 4.569 4.640 0.001 0.000 0.205 426 D C 2.035 178.323 176.300 -0.019 0.000 0.962 426 D CA 1.894 55.892 54.000 -0.004 0.000 0.849 426 D CB -0.271 40.533 40.800 0.008 0.000 0.978 426 D HN 0.437 nan 8.370 nan 0.000 0.488 427 T N -2.044 112.489 114.554 -0.035 0.000 3.023 427 T HA 0.196 4.547 4.350 0.001 0.000 0.253 427 T C 1.387 176.057 174.700 -0.049 0.000 1.038 427 T CA -0.196 61.883 62.100 -0.035 0.000 0.962 427 T CB 0.216 69.065 68.868 -0.032 0.000 1.018 427 T HN 0.114 nan 8.240 nan 0.000 0.521 428 L N 0.301 121.478 121.223 -0.076 0.000 4.367 428 L HA -0.147 4.194 4.340 0.001 0.000 0.424 428 L C -0.081 176.733 176.870 -0.093 0.000 1.152 428 L CA -0.214 54.572 54.840 -0.090 0.000 0.974 428 L CB -2.120 39.911 42.059 -0.047 0.000 2.012 428 L HN 0.265 nan 8.230 nan 0.000 0.922 429 V N 0.857 120.718 119.914 -0.088 0.000 2.555 429 V HA 0.192 4.312 4.120 0.001 0.000 0.286 429 V C 1.034 177.077 176.094 -0.086 0.000 1.044 429 V CA 0.040 62.297 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 3.004 123.451 120.500 -0.089 0.000 2.338 430 R HA 0.622 4.963 4.340 0.001 0.000 0.317 430 R C -0.709 175.528 176.300 -0.105 0.000 0.968 430 R CA -0.426 55.610 56.100 -0.107 0.000 0.849 430 R CB 1.504 31.727 30.300 -0.127 0.000 1.128 430 R HN 0.697 nan 8.270 nan 0.000 0.448 431 T N 4.392 118.893 114.554 -0.088 0.000 2.847 431 T HA 0.283 4.633 4.350 0.001 0.000 0.291 431 T C -2.586 172.001 174.700 -0.188 0.000 0.998 431 T CA -1.775 60.253 62.100 -0.119 0.000 0.967 431 T CB 1.973 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 0.186 nan 4.420 nan 0.000 0.267 432 P C -0.019 177.087 177.300 -0.324 0.000 1.205 432 P CA -0.222 62.519 63.100 -0.598 0.000 0.765 432 P CB 0.561 31.587 31.700 -1.123 0.000 0.828 433 K N 2.152 122.446 120.400 -0.177 0.000 2.117 433 K HA 0.117 4.438 4.320 0.001 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 4.504 4.640 0.001 0.000 0.201 434 D C 1.859 178.344 176.300 0.309 0.000 0.980 434 D CA 1.445 55.621 54.000 0.294 0.000 0.842 434 D CB -0.209 40.740 40.800 0.248 0.000 0.948 434 D HN 0.515 nan 8.370 nan 0.000 0.472 435 S N -0.234 115.602 115.700 0.226 0.000 2.399 435 S HA -0.187 4.284 4.470 0.001 0.000 0.231 435 S C 1.997 176.822 174.600 0.375 0.000 1.022 435 S CA 0.356 58.728 58.200 0.287 0.000 0.983 435 S CB -0.801 62.511 63.200 0.186 0.000 0.803 435 S HN 0.309 nan 8.310 nan 0.000 0.480 436 F N 2.084 122.073 119.950 0.064 0.000 2.075 436 F HA -0.104 4.424 4.527 0.001 0.000 0.297 436 F C 2.118 177.918 175.800 0.001 0.000 1.113 436 F CA 1.433 59.410 58.000 -0.039 0.000 1.218 436 F CB -0.563 38.238 39.000 -0.331 0.000 0.984 436 F HN 0.099 nan 8.300 nan 0.000 0.472 437 Y N -1.402 119.128 120.300 0.384 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 0.107 0.000 1.145 437 Y CA 1.315 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 0.392 nan 8.280 nan 0.000 0.533 438 W N -0.549 120.854 121.300 0.172 0.000 2.378 438 W HA -0.281 4.380 4.660 0.002 0.000 0.313 438 W C 2.361 178.898 176.519 0.030 0.000 1.197 438 W CA 1.748 59.148 57.345 0.091 0.000 1.304 438 W CB -1.060 28.469 29.460 0.114 0.000 1.148 438 W HN 0.120 nan 8.180 nan 0.000 0.494 439 Y N 2.082 122.360 120.300 -0.037 0.000 2.207 439 Y HA -0.252 4.298 4.550 0.001 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 37.449 38.460 -0.031 0.000 0.979 439 Y HN 0.105 nan 8.280 nan 0.000 0.521 440 K N -0.572 119.557 120.400 -0.451 0.000 2.032 440 K HA -0.151 4.170 4.320 0.001 0.000 0.209 440 K C 2.326 178.611 176.600 -0.525 0.000 1.048 440 K CA 1.642 57.615 56.287 -0.524 0.000 0.927 440 K CB -0.759 31.532 32.500 -0.349 0.000 0.712 440 K HN 0.412 nan 8.250 nan 0.000 0.441 441 G N 0.407 108.928 108.800 -0.464 0.000 2.408 441 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 441 G HA3 -0.181 3.780 3.960 0.001 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 1.240 120.607 119.914 -0.913 0.000 2.343 442 V HA -0.147 3.973 4.120 0.001 0.000 0.247 442 V C 2.777 178.166 176.094 -1.174 0.000 1.051 442 V CA 1.481 63.161 62.300 -1.033 0.000 1.036 442 V CB -0.378 30.740 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 3.938 4.170 0.001 0.000 0.245 443 I C 2.721 178.395 176.117 -0.738 0.000 1.100 443 I CA 1.793 62.277 61.300 -1.360 0.000 1.374 443 I CB -0.475 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 0.727 116.081 115.700 -0.576 0.000 2.356 444 S HA -0.167 4.303 4.470 0.001 0.000 0.223 444 S C 2.220 176.619 174.600 -0.336 0.000 1.032 444 S CA 1.381 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 0.304 nan 8.310 nan 0.000 0.449 445 R N -0.286 119.905 120.500 -0.515 0.000 2.066 445 R HA 0.084 4.424 4.340 0.001 0.000 0.232 445 R C 1.907 177.970 176.300 -0.394 0.000 1.131 445 R CA 0.942 56.651 56.100 -0.652 0.000 0.955 445 R CB -0.450 29.026 30.300 -1.373 0.000 0.851 445 R HN 0.599 nan 8.270 nan 0.000 0.432 446 G N -0.762 107.844 108.800 -0.324 0.000 2.175 446 G HA2 -0.181 3.780 3.960 0.001 0.000 0.244 446 G HA3 -0.181 3.780 3.960 0.001 0.000 0.244 446 G C -0.177 174.965 174.900 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 -2.067 119.317 121.300 0.140 0.000 3.039 447 W HA 0.819 5.480 4.660 0.001 0.000 0.354 447 W C -1.734 174.868 176.519 0.138 0.000 1.206 447 W CA -1.753 55.724 57.345 0.220 0.000 1.134 447 W CB 1.005 30.536 29.460 0.118 0.000 1.493 447 W HN 0.445 nan 8.180 nan 0.000 0.591 448 L N 2.383 123.946 121.223 0.567 0.000 2.439 448 L HA 0.349 4.689 4.340 0.001 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 5.023 4.640 0.001 0.000 0.219 449 D C -0.978 175.501 176.300 0.299 0.000 1.137 449 D CA 0.073 54.296 54.000 0.372 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 4.341 4.340 0.001 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