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_M 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 -0.170 0.000 1.107 2 S CB 0.000 63.089 63.200 -0.186 0.000 0.593 3 I N 6.017 126.400 120.570 -0.311 0.000 2.337 3 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 3 I C -0.034 175.877 176.117 -0.344 0.000 1.046 3 I CA -0.352 60.806 61.300 -0.235 0.000 1.324 3 I CB 0.503 38.376 38.000 -0.213 0.000 1.409 3 I HN 0.559 nan 8.210 nan 0.000 0.494 4 H N 7.141 126.268 119.070 0.096 0.000 2.685 4 H HA 0.289 4.844 4.556 -0.000 0.000 0.286 4 H C -0.230 175.115 175.328 0.027 0.000 1.102 4 H CA -0.786 55.265 56.048 0.005 0.000 1.254 4 H CB 1.189 30.971 29.762 0.033 0.000 1.397 4 H HN 0.462 nan 8.280 nan 0.000 0.473 5 M N 2.778 122.367 119.600 -0.019 0.000 2.255 5 M HA 0.316 4.796 4.480 -0.000 0.000 0.336 5 M C -1.313 174.850 176.300 -0.229 0.000 1.135 5 M CA -0.083 55.230 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 3.045 123.042 119.950 0.078 0.000 2.565 6 F HA 0.576 5.103 4.527 -0.000 0.000 0.313 6 F C -2.037 173.772 175.800 0.014 0.000 1.091 6 F CA -1.858 56.084 58.000 -0.098 0.000 0.915 6 F CB 1.352 40.254 39.000 -0.165 0.000 1.208 6 F HN 0.474 nan 8.300 nan 0.000 0.453 7 P HA -0.011 nan 4.420 nan 0.000 0.266 7 P C 0.588 178.053 177.300 0.275 0.000 1.193 7 P CA 0.386 63.610 63.100 0.207 0.000 0.770 7 P CB 0.861 32.699 31.700 0.229 0.000 0.836 8 S N 1.675 117.503 115.700 0.214 0.000 2.383 8 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 8 S C 1.158 175.887 174.600 0.215 0.000 1.030 8 S CA 1.708 60.034 58.200 0.209 0.000 1.002 8 S CB -0.731 62.559 63.200 0.148 0.000 0.829 8 S HN 0.645 nan 8.310 nan 0.000 0.467 9 D N -0.370 120.147 120.400 0.194 0.000 2.370 9 D HA 0.000 4.640 4.640 -0.000 0.000 0.230 9 D C 0.061 176.465 176.300 0.173 0.000 1.143 9 D CA -0.446 53.651 54.000 0.162 0.000 0.834 9 D CB -0.626 40.246 40.800 0.120 0.000 0.944 9 D HN 0.354 nan 8.370 nan 0.000 0.504 10 F N 2.217 122.189 119.950 0.037 0.000 2.538 10 F HA 0.146 4.673 4.527 -0.000 0.000 0.371 10 F C 0.706 176.395 175.800 -0.185 0.000 1.087 10 F CA -0.379 57.556 58.000 -0.110 0.000 1.250 10 F CB 0.731 39.589 39.000 -0.237 0.000 1.110 10 F HN -0.297 nan 8.300 nan 0.000 0.570 11 K N 7.002 127.018 120.400 -0.641 0.000 2.219 11 K HA 0.065 4.385 4.320 -0.000 0.000 0.280 11 K C -1.217 175.125 176.600 -0.430 0.000 1.104 11 K CA -0.150 55.914 56.287 -0.372 0.000 0.925 11 K CB 0.299 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 1.572 122.846 121.300 -0.043 0.000 2.287 12 W HA 0.343 5.002 4.660 -0.000 0.000 0.313 12 W C 0.887 177.432 176.519 0.044 0.000 1.267 12 W CA -0.110 57.261 57.345 0.044 0.000 1.201 12 W CB 1.382 30.820 29.460 -0.037 0.000 1.196 12 W HN 0.633 nan 8.180 nan 0.000 0.536 13 G N 0.561 109.601 108.800 0.400 0.000 2.682 13 G HA2 0.620 4.580 3.960 -0.000 0.000 0.303 13 G HA3 0.620 4.580 3.960 -0.000 0.000 0.303 13 G C -2.073 173.041 174.900 0.355 0.000 1.341 13 G CA -0.720 44.548 45.100 0.281 0.000 0.784 13 G HN 0.492 nan 8.290 nan 0.000 0.497 14 V N -1.155 118.925 119.914 0.277 0.000 3.147 14 V HA 0.899 5.019 4.120 -0.000 0.000 0.306 14 V C -0.869 175.352 176.094 0.213 0.000 1.209 14 V CA 0.085 62.535 62.300 0.251 0.000 1.023 14 V CB 1.896 33.889 31.823 0.283 0.000 1.059 14 V HN 1.985 nan 8.190 nan 0.000 0.435 15 A N 2.630 125.524 122.820 0.124 0.000 2.469 15 A HA 1.039 5.359 4.320 -0.000 0.000 0.299 15 A C -0.309 177.221 177.584 -0.090 0.000 1.098 15 A CA 0.068 52.155 52.037 0.083 0.000 0.737 15 A CB 2.194 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 -2.387 112.156 114.554 -0.018 0.000 2.696 16 T HA 0.887 5.237 4.350 -0.000 0.000 0.291 16 T C -0.528 174.240 174.700 0.113 0.000 1.095 16 T CA -0.181 61.857 62.100 -0.104 0.000 1.026 16 T CB 1.444 70.332 68.868 0.033 0.000 1.390 16 T HN 2.267 nan 8.240 nan 0.000 0.513 17 A N -0.361 122.480 122.820 0.035 0.000 2.455 17 A HA 0.882 5.201 4.320 -0.000 0.000 0.300 17 A C 1.133 178.697 177.584 -0.032 0.000 1.040 17 A CA -0.338 51.610 52.037 -0.148 0.000 0.697 17 A CB 1.095 19.734 19.000 -0.603 0.000 1.265 17 A HN 1.630 nan 8.150 nan 0.000 0.407 18 A N 1.237 124.101 122.820 0.073 0.000 1.863 18 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 18 A C 1.818 179.476 177.584 0.123 0.000 1.233 18 A CA 2.536 54.692 52.037 0.199 0.000 0.655 18 A CB -1.334 17.846 19.000 0.300 0.000 0.839 18 A HN 1.640 nan 8.150 nan 0.000 0.454 19 Y N 0.796 121.095 120.300 -0.001 0.000 2.403 19 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 19 Y C 2.502 178.249 175.900 -0.255 0.000 1.143 19 Y CA 2.005 60.052 58.100 -0.087 0.000 1.257 19 Y CB -0.200 38.255 38.460 -0.008 0.000 0.984 19 Y HN 0.506 nan 8.280 nan 0.000 0.550 20 Q N -0.629 118.983 119.800 -0.313 0.000 2.245 20 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 20 Q C 1.902 177.791 176.000 -0.184 0.000 0.955 20 Q CA 1.687 57.272 55.803 -0.364 0.000 0.870 20 Q CB 0.183 28.690 28.738 -0.384 0.000 0.945 20 Q HN 0.751 nan 8.270 nan 0.000 0.461 21 I N -4.287 116.213 120.570 -0.116 0.000 4.338 21 I HA 0.147 4.317 4.170 -0.000 0.000 0.315 21 I C 1.580 177.676 176.117 -0.035 0.000 1.262 21 I CA -0.063 61.214 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 2.489 122.674 120.200 -0.024 0.000 2.035 22 E HA 0.029 4.379 4.350 -0.000 0.000 0.204 22 E C 1.438 177.963 176.600 -0.126 0.000 1.025 22 E CA 1.693 58.074 56.400 -0.032 0.000 0.835 22 E CB -0.460 29.246 29.700 0.009 0.000 0.764 22 E HN 0.701 nan 8.360 nan 0.000 0.457 23 G N -0.140 108.551 108.800 -0.182 0.000 2.632 23 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.224 23 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.224 23 G C 0.238 175.020 174.900 -0.197 0.000 1.341 23 G CA 0.039 45.036 45.100 -0.172 0.000 0.880 23 G HN 1.106 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 -0.003 4.317 4.320 -0.000 0.000 0.300 24 A C 1.199 178.652 177.584 -0.217 0.000 1.499 24 A CA 2.312 54.225 52.037 -0.206 0.000 0.759 24 A CB -2.046 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 -1.143 119.057 120.300 -0.166 0.000 2.333 25 Y HA 0.055 4.605 4.550 -0.000 0.000 0.290 25 Y C 1.140 177.015 175.900 -0.042 0.000 1.144 25 Y CA 1.379 59.437 58.100 -0.071 0.000 1.228 25 Y CB -0.242 38.244 38.460 0.042 0.000 0.985 25 Y HN 0.428 nan 8.280 nan 0.000 0.542 26 N N 1.115 119.263 118.700 -0.921 0.000 2.538 26 N HA 0.161 4.901 4.740 -0.000 0.000 0.291 26 N C -1.402 173.896 175.510 -0.353 0.000 1.323 26 N CA -0.157 52.438 53.050 -0.757 0.000 0.934 26 N CB 0.037 37.892 38.487 -1.052 0.000 1.255 26 N HN 0.562 nan 8.380 nan 0.000 0.509 27 E N -0.513 119.524 120.200 -0.272 0.000 2.336 27 E HA 0.246 4.596 4.350 -0.000 0.000 0.267 27 E C -0.778 175.749 176.600 -0.121 0.000 0.906 27 E CA -0.769 55.539 56.400 -0.153 0.000 0.781 27 E CB 1.204 30.849 29.700 -0.091 0.000 1.261 27 E HN 0.068 nan 8.360 nan 0.000 0.436 28 D N 0.947 121.338 120.400 -0.015 0.000 2.701 28 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 28 D C 0.669 176.982 176.300 0.021 0.000 1.155 28 D CA 1.603 55.628 54.000 0.041 0.000 0.649 28 D CB -1.268 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 0.306 109.100 108.800 -0.010 0.000 2.160 29 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.251 29 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.251 29 G C 0.344 175.242 174.900 -0.002 0.000 1.008 29 G CA 0.523 45.622 45.100 -0.001 0.000 0.724 29 G HN 0.661 nan 8.290 nan 0.000 0.514 30 R N 0.544 121.019 120.500 -0.042 0.000 2.442 30 R HA 0.475 4.815 4.340 -0.000 0.000 0.291 30 R C 1.056 177.347 176.300 -0.015 0.000 1.069 30 R CA 0.375 56.461 56.100 -0.022 0.000 1.022 30 R CB 0.126 30.379 30.300 -0.078 0.000 0.976 30 R HN 0.316 nan 8.270 nan 0.000 0.443 31 G N 3.687 112.499 108.800 0.021 0.000 2.476 31 G HA2 0.260 4.220 3.960 -0.000 0.000 0.286 31 G HA3 0.260 4.220 3.960 -0.000 0.000 0.286 31 G C -0.078 174.847 174.900 0.042 0.000 1.177 31 G CA -0.824 44.284 45.100 0.013 0.000 0.870 31 G HN 0.457 nan 8.290 nan 0.000 0.528 32 M N 0.896 120.526 119.600 0.049 0.000 2.243 32 M HA 0.244 4.724 4.480 -0.000 0.000 0.341 32 M C 0.877 177.207 176.300 0.050 0.000 1.130 32 M CA -0.277 55.082 55.300 0.097 0.000 1.162 32 M CB 0.981 33.650 32.600 0.116 0.000 1.497 32 M HN 0.649 nan 8.290 nan 0.000 0.456 33 S N 2.096 117.834 115.700 0.063 0.000 2.739 33 S HA 0.574 5.044 4.470 -0.000 0.000 0.306 33 S C 1.163 175.765 174.600 0.003 0.000 1.115 33 S CA -0.941 57.278 58.200 0.032 0.000 0.985 33 S CB 0.946 64.191 63.200 0.076 0.000 1.133 33 S HN 0.733 nan 8.310 nan 0.000 0.541 34 I N -2.868 117.699 120.570 -0.005 0.000 2.454 34 I HA 0.029 4.199 4.170 -0.000 0.000 0.254 34 I C 1.660 177.677 176.117 -0.167 0.000 1.156 34 I CA 0.996 62.246 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 0.627 nan 8.210 nan 0.000 0.432 35 W N 2.158 123.369 121.300 -0.150 0.000 2.518 35 W HA -0.028 4.631 4.660 -0.000 0.000 0.273 35 W C 1.959 178.273 176.519 -0.342 0.000 1.247 35 W CA 1.113 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 -0.998 119.298 120.400 -0.172 0.000 2.097 36 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 36 D C 2.108 178.252 176.300 -0.259 0.000 0.984 36 D CA 2.116 55.990 54.000 -0.211 0.000 0.826 36 D CB -0.417 40.411 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 4.181 4.350 -0.000 0.000 0.265 37 T C 1.622 176.352 174.700 0.051 0.000 1.039 37 T CA 0.724 62.856 62.100 0.052 0.000 1.150 37 T CB -0.536 68.358 68.868 0.043 0.000 0.864 37 T HN 0.094 nan 8.240 nan 0.000 0.427 38 F N 2.174 122.031 119.950 -0.156 0.000 2.069 38 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 38 F C 2.540 178.322 175.800 -0.029 0.000 1.113 38 F CA 1.231 59.124 58.000 -0.179 0.000 1.214 38 F CB -0.747 37.961 39.000 -0.487 0.000 0.978 38 F HN 0.145 nan 8.300 nan 0.000 0.474 39 A N -1.020 121.914 122.820 0.190 0.000 1.972 39 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 39 A C 1.884 179.513 177.584 0.075 0.000 1.169 39 A CA 1.963 54.115 52.037 0.191 0.000 0.635 39 A CB -1.407 17.734 19.000 0.236 0.000 0.810 39 A HN 0.702 nan 8.150 nan 0.000 0.446 40 H N -0.935 118.162 119.070 0.046 0.000 2.529 40 H HA 0.033 4.589 4.556 -0.000 0.000 0.277 40 H C 0.048 175.359 175.328 -0.028 0.000 0.999 40 H CA 0.350 56.401 56.048 0.006 0.000 1.256 40 H CB 0.101 29.874 29.762 0.019 0.000 1.402 40 H HN 0.324 nan 8.280 nan 0.000 0.566 41 T N 3.360 117.929 114.554 0.025 0.000 2.779 41 T HA 0.101 4.451 4.350 -0.000 0.000 0.296 41 T C -2.340 172.306 174.700 -0.090 0.000 0.938 41 T CA -1.390 60.672 62.100 -0.062 0.000 1.119 41 T CB 1.133 69.903 68.868 -0.165 0.000 0.891 41 T HN 0.059 nan 8.240 nan 0.000 0.526 42 P HA 0.188 nan 4.420 nan 0.000 0.261 42 P C 1.091 178.350 177.300 -0.067 0.000 1.183 42 P CA 0.882 63.960 63.100 -0.037 0.000 0.761 42 P CB 0.269 31.957 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 3.694 3.960 -0.000 0.000 0.254 43 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 43 G C 1.257 176.096 174.900 -0.102 0.000 0.982 43 G CA 0.010 45.077 45.100 -0.056 0.000 0.632 43 G HN 0.443 nan 8.290 nan 0.000 0.529 44 K N -0.329 119.942 120.400 -0.214 0.000 2.137 44 K HA 0.342 4.662 4.320 -0.000 0.000 0.202 44 K C 1.101 177.612 176.600 -0.149 0.000 1.052 44 K CA 0.946 56.976 56.287 -0.429 0.000 0.961 44 K CB 0.206 32.018 32.500 -1.146 0.000 0.741 44 K HN 0.423 nan 8.250 nan 0.000 0.452 45 V N 1.762 121.669 119.914 -0.011 0.000 2.680 45 V HA 0.211 4.331 4.120 -0.000 0.000 0.309 45 V C 0.009 176.165 176.094 0.104 0.000 1.052 45 V CA -1.329 61.066 62.300 0.157 0.000 0.908 45 V CB 2.181 34.191 31.823 0.311 0.000 1.001 45 V HN 0.057 nan 8.190 nan 0.000 0.431 46 K N 3.756 124.214 120.400 0.095 0.000 2.472 46 K HA -0.010 4.310 4.320 -0.000 0.000 0.280 46 K C 0.816 177.459 176.600 0.071 0.000 1.028 46 K CA 0.594 56.920 56.287 0.067 0.000 1.045 46 K CB -0.034 32.495 32.500 0.049 0.000 0.902 46 K HN 0.802 nan 8.250 nan 0.000 0.478 47 N N 2.455 121.193 118.700 0.064 0.000 2.900 47 N HA -0.211 4.529 4.740 -0.000 0.000 0.240 47 N C 0.501 176.058 175.510 0.079 0.000 0.953 47 N CA 1.429 54.519 53.050 0.068 0.000 0.950 47 N CB -1.370 37.163 38.487 0.077 0.000 1.102 47 N HN 0.999 nan 8.380 nan 0.000 0.593 48 G N 0.011 108.864 108.800 0.088 0.000 2.149 48 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.235 48 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.235 48 G C -0.381 174.603 174.900 0.140 0.000 1.018 48 G CA 0.394 45.552 45.100 0.096 0.000 0.728 48 G HN 0.475 nan 8.290 nan 0.000 0.508 49 D N 0.653 121.164 120.400 0.186 0.000 2.357 49 D HA 0.513 5.153 4.640 -0.000 0.000 0.242 49 D C 0.764 177.238 176.300 0.290 0.000 1.153 49 D CA 0.717 54.874 54.000 0.263 0.000 0.918 49 D CB 0.850 41.813 40.800 0.270 0.000 1.181 49 D HN 0.725 nan 8.370 nan 0.000 0.435 50 N N -2.681 116.074 118.700 0.092 0.000 2.708 50 N HA 0.393 5.133 4.740 -0.000 0.000 0.257 50 N C 0.031 175.085 175.510 -0.760 0.000 1.373 50 N CA -1.075 51.771 53.050 -0.340 0.000 0.843 50 N CB 0.812 39.220 38.487 -0.131 0.000 1.503 50 N HN 0.202 nan 8.380 nan 0.000 0.504 51 G N -0.404 107.676 108.800 -1.199 0.000 3.379 51 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.253 51 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.253 51 G C 0.170 174.636 174.900 -0.723 0.000 1.262 51 G CA -0.307 44.001 45.100 -1.320 0.000 0.959 51 G HN 0.536 nan 8.290 nan 0.000 0.524 52 N N 0.229 118.638 118.700 -0.486 0.000 2.069 52 N HA -0.127 4.612 4.740 -0.000 0.000 0.191 52 N C 2.102 177.554 175.510 -0.097 0.000 1.031 52 N CA 1.379 54.199 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 -0.850 118.996 119.914 -0.114 0.000 3.013 53 V HA 0.383 4.502 4.120 -0.000 0.000 0.238 53 V C 1.317 177.356 176.094 -0.092 0.000 1.161 53 V CA 0.679 62.941 62.300 -0.063 0.000 1.170 53 V CB -0.482 31.319 31.823 -0.035 0.000 0.917 53 V HN 0.406 nan 8.190 nan 0.000 0.478 54 A N 0.181 122.947 122.820 -0.089 0.000 5.236 54 A HA -0.396 3.924 4.320 -0.000 0.000 0.326 54 A C 1.481 179.079 177.584 0.024 0.000 1.825 54 A CA 2.134 54.172 52.037 0.001 0.000 0.710 54 A CB -2.033 16.909 19.000 -0.097 0.000 1.383 54 A HN 0.625 nan 8.150 nan 0.000 0.386 55 C N -0.414 118.903 119.300 0.029 0.000 3.038 55 C HA 0.499 4.959 4.460 -0.000 0.000 0.279 55 C C 0.982 175.969 174.990 -0.006 0.000 1.276 55 C CA 0.966 59.998 59.018 0.023 0.000 1.697 55 C CB -0.577 27.178 27.740 0.026 0.000 2.032 55 C HN 1.069 nan 8.230 nan 0.000 0.636 56 D N 0.577 120.963 120.400 -0.023 0.000 2.945 56 D HA -0.168 4.472 4.640 -0.000 0.000 0.225 56 D C 1.158 177.443 176.300 -0.025 0.000 1.158 56 D CA 0.960 54.942 54.000 -0.029 0.000 0.805 56 D CB -1.222 39.599 40.800 0.035 0.000 1.098 56 D HN 0.384 nan 8.370 nan 0.000 0.426 57 S N -1.233 114.463 115.700 -0.007 0.000 2.469 57 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 57 S C 1.339 175.971 174.600 0.053 0.000 0.998 57 S CA 0.803 59.030 58.200 0.045 0.000 0.957 57 S CB -0.258 62.998 63.200 0.093 0.000 0.764 57 S HN 0.602 nan 8.310 nan 0.000 0.514 58 Y N 1.665 121.792 120.300 -0.288 0.000 2.293 58 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 58 Y C 1.672 177.377 175.900 -0.324 0.000 1.137 58 Y CA 1.539 59.261 58.100 -0.629 0.000 1.202 58 Y CB -0.198 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 -1.376 117.674 119.070 -0.033 0.000 2.594 59 H HA 0.355 4.911 4.556 -0.000 0.000 0.279 59 H C 0.324 175.634 175.328 -0.028 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 0.585 121.132 120.500 0.079 0.000 2.834 60 R HA 0.146 4.486 4.340 -0.000 0.000 0.362 60 R C 0.389 176.703 176.300 0.024 0.000 1.147 60 R CA -0.057 56.069 56.100 0.043 0.000 1.125 60 R CB 0.813 31.130 30.300 0.029 0.000 1.361 60 R HN 0.057 nan 8.270 nan 0.000 0.598 61 V N 0.700 120.631 119.914 0.029 0.000 2.287 61 V HA -0.276 3.843 4.120 -0.000 0.000 0.248 61 V C 1.682 177.742 176.094 -0.056 0.000 1.053 61 V CA 1.979 64.268 62.300 -0.019 0.000 1.027 61 V CB -0.097 31.693 31.823 -0.054 0.000 0.646 61 V HN 0.388 nan 8.190 nan 0.000 0.447 62 E N 0.084 120.259 120.200 -0.042 0.000 2.085 62 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 62 E C 2.188 178.757 176.600 -0.051 0.000 0.994 62 E CA 1.572 57.944 56.400 -0.047 0.000 0.801 62 E CB -0.298 29.382 29.700 -0.034 0.000 0.743 62 E HN 0.718 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 -0.000 0.000 0.191 63 E C 1.221 177.779 176.600 -0.069 0.000 0.985 63 E CA 1.260 57.630 56.400 -0.050 0.000 0.801 63 E CB 0.078 29.754 29.700 -0.040 0.000 0.750 63 E HN 0.149 nan 8.360 nan 0.000 0.452 64 D N -0.137 120.217 120.400 -0.076 0.000 2.092 64 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 64 D C 2.012 178.205 176.300 -0.178 0.000 0.994 64 D CA 1.328 55.256 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 0.572 120.384 119.914 -0.169 0.000 2.490 65 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 65 V C 2.397 178.427 176.094 -0.108 0.000 1.061 65 V CA 1.453 63.651 62.300 -0.170 0.000 1.064 65 V CB -0.502 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 4.206 4.340 -0.000 0.000 0.202 66 Q C 2.026 178.020 176.000 -0.010 0.000 0.978 66 Q CA 1.805 57.585 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 -0.461 120.749 121.223 -0.022 0.000 2.046 67 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 67 L C 2.298 179.246 176.870 0.131 0.000 1.077 67 L CA 0.941 55.816 54.840 0.059 0.000 0.747 67 L CB -0.467 41.592 42.059 -0.001 0.000 0.896 67 L HN 0.273 nan 8.230 nan 0.000 0.432 68 L N 0.106 121.313 121.223 -0.026 0.000 2.046 68 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 68 L C 2.693 179.540 176.870 -0.038 0.000 1.077 68 L CA 1.582 56.376 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 4.236 4.320 -0.000 0.000 0.202 69 K C 1.227 177.831 176.600 0.006 0.000 1.051 69 K CA 1.093 57.369 56.287 -0.019 0.000 0.960 69 K CB -0.174 32.313 32.500 -0.020 0.000 0.743 69 K HN 0.163 nan 8.250 nan 0.000 0.458 70 D N 1.327 121.769 120.400 0.070 0.000 2.149 70 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 70 D C 1.760 178.101 176.300 0.068 0.000 0.972 70 D CA 0.684 54.770 54.000 0.143 0.000 0.835 70 D CB -0.020 40.950 40.800 0.284 0.000 0.966 70 D HN 0.110 nan 8.370 nan 0.000 0.476 71 L N 0.140 121.338 121.223 -0.041 0.000 2.291 71 L HA 0.106 4.446 4.340 -0.000 0.000 0.214 71 L C 1.438 178.115 176.870 -0.322 0.000 1.120 71 L CA 1.534 56.112 54.840 -0.437 0.000 0.799 71 L CB -0.389 41.405 42.059 -0.443 0.000 0.925 71 L HN 0.230 nan 8.230 nan 0.000 0.446 72 G N -1.060 107.635 108.800 -0.175 0.000 2.136 72 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 72 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 72 G C 0.390 175.205 174.900 -0.141 0.000 0.989 72 G CA 0.264 45.269 45.100 -0.159 0.000 0.682 72 G HN 0.259 nan 8.290 nan 0.000 0.522 73 V N 0.628 120.477 119.914 -0.108 0.000 2.673 73 V HA 0.231 4.351 4.120 -0.000 0.000 0.303 73 V C 1.514 177.629 176.094 0.036 0.000 1.046 73 V CA 0.717 63.006 62.300 -0.019 0.000 1.126 73 V CB 1.296 33.142 31.823 0.039 0.000 0.934 73 V HN 0.305 nan 8.190 nan 0.000 0.487 74 K N 3.561 124.015 120.400 0.090 0.000 2.334 74 K HA 0.251 4.571 4.320 -0.000 0.000 0.195 74 K C -0.202 176.453 176.600 0.092 0.000 1.045 74 K CA 0.555 56.894 56.287 0.086 0.000 1.004 74 K CB 0.640 33.204 32.500 0.107 0.000 0.837 74 K HN 0.460 nan 8.250 nan 0.000 0.510 75 V N 1.062 121.050 119.914 0.122 0.000 2.841 75 V HA 0.283 4.403 4.120 -0.000 0.000 0.310 75 V C -1.633 174.604 176.094 0.238 0.000 1.090 75 V CA -1.153 61.234 62.300 0.145 0.000 0.930 75 V CB 2.162 34.040 31.823 0.091 0.000 1.014 75 V HN 0.091 nan 8.190 nan 0.000 0.425 76 Y N 4.315 124.688 120.300 0.121 0.000 2.326 76 Y HA 0.632 5.182 4.550 -0.000 0.000 0.329 76 Y C -0.228 175.821 175.900 0.249 0.000 0.973 76 Y CA -1.151 57.042 58.100 0.155 0.000 1.162 76 Y CB 1.363 39.907 38.460 0.139 0.000 1.147 76 Y HN 0.675 nan 8.280 nan 0.000 0.456 77 R N 7.087 127.468 120.500 -0.199 0.000 2.255 77 R HA 0.553 4.893 4.340 -0.000 0.000 0.326 77 R C -1.605 174.444 176.300 -0.418 0.000 0.986 77 R CA -0.348 55.591 56.100 -0.267 0.000 0.847 77 R CB 0.421 30.558 30.300 -0.272 0.000 1.111 77 R HN 0.606 nan 8.270 nan 0.000 0.452 78 F N 0.544 120.220 119.950 -0.457 0.000 2.675 78 F HA 0.667 5.194 4.527 -0.000 0.000 0.324 78 F C -0.983 174.754 175.800 -0.105 0.000 1.106 78 F CA -1.165 56.636 58.000 -0.331 0.000 0.970 78 F CB 1.279 40.051 39.000 -0.379 0.000 1.385 78 F HN 0.393 nan 8.300 nan 0.000 0.489 79 S N 1.269 117.005 115.700 0.059 0.000 2.600 79 S HA 0.780 5.250 4.470 -0.000 0.000 0.300 79 S C -1.184 173.485 174.600 0.115 0.000 1.087 79 S CA -0.803 57.400 58.200 0.004 0.000 0.965 79 S CB 1.658 64.915 63.200 0.094 0.000 1.089 79 S HN 0.662 nan 8.310 nan 0.000 0.496 80 I N 2.408 122.977 120.570 -0.001 0.000 2.353 80 I HA 0.321 4.491 4.170 -0.000 0.000 0.293 80 I C 0.633 176.863 176.117 0.187 0.000 0.992 80 I CA -0.276 60.935 61.300 -0.148 0.000 1.268 80 I CB 1.325 39.210 38.000 -0.190 0.000 1.387 80 I HN 0.847 nan 8.210 nan 0.000 0.478 81 S N 6.578 122.475 115.700 0.329 0.000 2.423 81 S HA 0.021 4.491 4.470 -0.000 0.000 0.302 81 S C 0.948 175.788 174.600 0.400 0.000 1.143 81 S CA -0.436 58.006 58.200 0.403 0.000 1.080 81 S CB -0.055 63.413 63.200 0.446 0.000 1.081 81 S HN 0.610 nan 8.310 nan 0.000 0.522 82 W N 7.039 128.383 121.300 0.074 0.000 2.302 82 W HA -0.053 4.606 4.660 -0.000 0.000 0.320 82 W C -1.703 174.775 176.519 -0.068 0.000 1.241 82 W CA 1.193 58.395 57.345 -0.240 0.000 1.264 82 W CB -1.921 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 -0.128 nan 4.420 nan 0.000 0.225 83 P C 1.619 179.016 177.300 0.162 0.000 1.148 83 P CA 1.916 65.076 63.100 0.100 0.000 0.779 83 P CB -0.309 31.432 31.700 0.068 0.000 0.780 84 R N 0.083 120.734 120.500 0.252 0.000 2.200 84 R HA -0.017 4.323 4.340 -0.000 0.000 0.208 84 R C 1.619 178.104 176.300 0.309 0.000 1.033 84 R CA 1.063 57.319 56.100 0.259 0.000 1.000 84 R CB -0.080 30.422 30.300 0.336 0.000 0.906 84 R HN 0.159 nan 8.270 nan 0.000 0.462 85 V N -2.699 117.431 119.914 0.360 0.000 3.263 85 V HA 0.292 4.412 4.120 -0.000 0.000 0.248 85 V C 0.696 176.958 176.094 0.280 0.000 1.145 85 V CA 0.327 62.836 62.300 0.348 0.000 1.107 85 V CB 0.369 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 0.995 122.389 121.223 0.285 0.000 2.514 86 L HA 0.440 4.779 4.340 -0.000 0.000 0.257 86 L C -2.084 174.855 176.870 0.115 0.000 1.101 86 L CA -1.328 53.646 54.840 0.224 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 -0.204 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 1.276 64.388 63.100 0.022 0.000 0.834 87 P CB 0.248 31.966 31.700 0.030 0.000 0.783 88 Q N -2.374 117.402 119.800 -0.040 0.000 2.247 88 Q HA 0.262 4.602 4.340 -0.000 0.000 0.204 88 Q C 1.630 177.539 176.000 -0.151 0.000 0.872 88 Q CA 0.741 56.496 55.803 -0.081 0.000 0.951 88 Q CB -0.045 28.670 28.738 -0.039 0.000 1.099 88 Q HN 0.279 nan 8.270 nan 0.000 0.501 89 G N 0.887 109.570 108.800 -0.196 0.000 2.284 89 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.247 89 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.247 89 G C 0.453 175.413 174.900 0.100 0.000 1.012 89 G CA 0.809 45.703 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 5.042 4.350 -0.000 0.000 0.311 90 T C 0.897 175.640 174.700 0.073 0.000 1.307 90 T CA 1.664 63.831 62.100 0.112 0.000 1.019 90 T CB 0.989 69.904 68.868 0.078 0.000 1.264 90 T HN 2.267 nan 8.240 nan 0.000 0.497 91 G N 2.382 111.228 108.800 0.076 0.000 2.650 91 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.264 91 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.264 91 G C 0.004 174.943 174.900 0.065 0.000 1.263 91 G CA 0.326 45.460 45.100 0.057 0.000 0.960 91 G HN 1.059 nan 8.290 nan 0.000 0.548 92 E N 0.610 120.843 120.200 0.055 0.000 2.585 92 E HA 0.314 4.664 4.350 -0.000 0.000 0.252 92 E C 0.164 176.814 176.600 0.084 0.000 0.981 92 E CA -0.092 56.344 56.400 0.060 0.000 0.943 92 E CB 0.290 30.018 29.700 0.047 0.000 0.923 92 E HN 0.450 nan 8.360 nan 0.000 0.486 93 V N 5.391 125.359 119.914 0.090 0.000 2.406 93 V HA 0.039 4.159 4.120 -0.000 0.000 0.272 93 V C 0.317 176.481 176.094 0.118 0.000 1.043 93 V CA -0.635 61.736 62.300 0.117 0.000 0.915 93 V CB 1.114 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 4.173 122.958 118.700 0.142 0.000 2.482 94 N HA 0.140 4.880 4.740 -0.000 0.000 0.242 94 N C 1.151 176.761 175.510 0.166 0.000 1.100 94 N CA -0.036 53.097 53.050 0.138 0.000 0.946 94 N CB 0.228 38.799 38.487 0.140 0.000 1.227 94 N HN 0.563 nan 8.380 nan 0.000 0.508 95 R N 2.948 123.532 120.500 0.140 0.000 2.152 95 R HA -0.118 4.221 4.340 -0.000 0.000 0.232 95 R C 1.441 177.840 176.300 0.164 0.000 1.117 95 R CA 1.458 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 0.064 122.976 122.820 0.152 0.000 1.933 96 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 96 A C 2.250 179.973 177.584 0.230 0.000 1.175 96 A CA 1.696 53.832 52.037 0.166 0.000 0.628 96 A CB -0.988 18.100 19.000 0.146 0.000 0.814 96 A HN 0.555 nan 8.150 nan 0.000 0.444 97 G N -0.255 108.698 108.800 0.254 0.000 2.404 97 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 97 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 97 G C 1.534 176.666 174.900 0.387 0.000 1.174 97 G CA 0.921 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 0.570 122.037 121.223 0.406 0.000 2.127 98 L HA -0.079 4.260 4.340 -0.000 0.000 0.211 98 L C 2.462 179.608 176.870 0.460 0.000 1.089 98 L CA 0.989 56.120 54.840 0.485 0.000 0.757 98 L CB -0.315 41.994 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 4.391 4.640 -0.000 0.000 0.197 99 D C 1.856 178.255 176.300 0.165 0.000 0.987 99 D CA 1.278 55.405 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 0.327 nan 8.370 nan 0.000 0.460 100 Y N 0.735 121.016 120.300 -0.033 0.000 2.114 100 Y HA -0.310 4.240 4.550 -0.000 0.000 0.284 100 Y C 2.024 177.801 175.900 -0.204 0.000 1.143 100 Y CA 1.538 59.495 58.100 -0.238 0.000 1.135 100 Y CB -0.765 37.447 38.460 -0.413 0.000 0.980 100 Y HN -0.044 nan 8.280 nan 0.000 0.499 101 Y N -0.419 119.851 120.300 -0.049 0.000 2.274 101 Y HA -0.227 4.323 4.550 -0.000 0.000 0.290 101 Y C 2.824 178.619 175.900 -0.175 0.000 1.145 101 Y CA 1.716 59.709 58.100 -0.179 0.000 1.203 101 Y CB -0.917 37.582 38.460 0.066 0.000 0.984 101 Y HN 0.317 nan 8.280 nan 0.000 0.533 102 H N -0.529 118.592 119.070 0.084 0.000 2.357 102 H HA -0.083 4.473 4.556 -0.000 0.000 0.301 102 H C 2.393 177.700 175.328 -0.035 0.000 1.082 102 H CA 1.521 57.601 56.048 0.053 0.000 1.342 102 H CB 0.005 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 0.520 121.034 120.500 0.022 0.000 2.081 103 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 103 R C 2.348 178.559 176.300 -0.149 0.000 1.131 103 R CA 1.007 57.070 56.100 -0.061 0.000 0.960 103 R CB -0.194 30.056 30.300 -0.083 0.000 0.856 103 R HN 0.131 nan 8.270 nan 0.000 0.436 104 L N 0.378 121.422 121.223 -0.299 0.000 1.994 104 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 104 L C 2.067 178.797 176.870 -0.233 0.000 1.071 104 L CA 1.626 56.253 54.840 -0.355 0.000 0.745 104 L CB -0.567 41.128 42.059 -0.607 0.000 0.892 104 L HN -0.004 nan 8.230 nan 0.000 0.431 105 V N 0.209 120.017 119.914 -0.177 0.000 2.392 105 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 105 V C 2.317 178.395 176.094 -0.026 0.000 1.059 105 V CA 1.980 64.238 62.300 -0.069 0.000 1.051 105 V CB -0.914 30.908 31.823 -0.003 0.000 0.658 105 V HN 0.486 nan 8.190 nan 0.000 0.455 106 D N -0.446 119.946 120.400 -0.013 0.000 2.117 106 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 106 D C 2.306 178.595 176.300 -0.019 0.000 0.987 106 D CA 0.990 54.994 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 0.518 120.689 120.200 -0.049 0.000 2.077 107 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 107 E C 2.541 179.110 176.600 -0.052 0.000 0.989 107 E CA 0.231 56.597 56.400 -0.057 0.000 0.800 107 E CB -0.259 29.390 29.700 -0.086 0.000 0.746 107 E HN 0.350 nan 8.360 nan 0.000 0.452 108 L N 0.189 121.378 121.223 -0.057 0.000 1.970 108 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 108 L C 2.543 179.411 176.870 -0.004 0.000 1.071 108 L CA 0.855 55.678 54.840 -0.029 0.000 0.751 108 L CB -0.584 41.480 42.059 0.007 0.000 0.889 108 L HN 0.137 nan 8.230 nan 0.000 0.432 109 L N 0.105 121.331 121.223 0.004 0.000 2.042 109 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 109 L C 2.731 179.605 176.870 0.006 0.000 1.076 109 L CA 2.033 56.880 54.840 0.012 0.000 0.749 109 L CB -1.134 40.937 42.059 0.019 0.000 0.893 109 L HN 0.213 nan 8.230 nan 0.000 0.432 110 A N -1.130 121.689 122.820 -0.002 0.000 2.070 110 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 110 A C 1.779 179.359 177.584 -0.007 0.000 1.159 110 A CA 1.489 53.524 52.037 -0.004 0.000 0.656 110 A CB -0.447 18.547 19.000 -0.009 0.000 0.800 110 A HN 0.556 nan 8.150 nan 0.000 0.453 111 N N -0.910 117.783 118.700 -0.011 0.000 2.238 111 N HA 0.196 4.936 4.740 -0.000 0.000 0.222 111 N C 0.806 176.313 175.510 -0.004 0.000 1.133 111 N CA 0.700 53.742 53.050 -0.012 0.000 0.854 111 N CB 0.655 39.127 38.487 -0.025 0.000 1.041 111 N HN 0.538 nan 8.380 nan 0.000 0.510 112 G N 1.592 110.394 108.800 0.004 0.000 2.198 112 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 112 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 112 G C -0.041 174.871 174.900 0.020 0.000 1.025 112 G CA -0.032 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 0.509 121.093 120.570 0.023 0.000 2.339 113 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 113 I C 0.594 176.750 176.117 0.065 0.000 0.994 113 I CA -0.684 60.644 61.300 0.046 0.000 1.191 113 I CB 1.598 39.622 38.000 0.040 0.000 1.343 113 I HN 0.225 nan 8.210 nan 0.000 0.458 114 E N 8.640 128.880 120.200 0.068 0.000 2.257 114 E HA 0.242 4.592 4.350 -0.000 0.000 0.278 114 E C -2.372 174.281 176.600 0.088 0.000 1.049 114 E CA -1.697 54.730 56.400 0.045 0.000 0.876 114 E CB 0.846 30.550 29.700 0.006 0.000 1.035 114 E HN 0.247 nan 8.360 nan 0.000 0.419 115 P HA 0.081 nan 4.420 nan 0.000 0.276 115 P C -1.253 175.998 177.300 -0.081 0.000 1.235 115 P CA -0.015 63.176 63.100 0.152 0.000 0.772 115 P CB 0.290 32.082 31.700 0.153 0.000 0.871 116 F N 3.863 123.674 119.950 -0.232 0.000 2.443 116 F HA 0.311 4.838 4.527 -0.000 0.000 0.369 116 F C -0.343 175.044 175.800 -0.689 0.000 1.090 116 F CA -0.986 56.764 58.000 -0.417 0.000 1.129 116 F CB 0.318 39.116 39.000 -0.337 0.000 1.367 116 F HN 0.262 nan 8.300 nan 0.000 0.465 117 C N 3.666 122.511 119.300 -0.759 0.000 2.514 117 C HA 0.625 5.085 4.460 -0.000 0.000 0.392 117 C C 0.318 175.054 174.990 -0.424 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 -0.000 0.000 0.296 118 T C 1.238 175.948 174.700 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 0.022 0.000 0.946 118 T HN 0.632 nan 8.240 nan 0.000 0.453 119 L N 1.926 123.213 121.223 0.106 0.000 1.994 119 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 119 L C 0.454 177.538 176.870 0.356 0.000 1.071 119 L CA 1.381 56.285 54.840 0.107 0.000 0.745 119 L CB -0.109 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 4.843 4.550 -0.000 0.000 0.331 120 Y C -0.380 175.674 175.900 0.257 0.000 0.962 120 Y CA -0.903 57.373 58.100 0.294 0.000 1.167 120 Y CB 0.866 39.449 38.460 0.205 0.000 1.148 120 Y HN 0.011 nan 8.280 nan 0.000 0.463 121 H N 6.534 125.428 119.070 -0.294 0.000 2.471 121 H HA 0.198 4.754 4.556 -0.000 0.000 0.234 121 H C -0.809 174.191 175.328 -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 -0.224 120.695 121.300 -0.636 0.000 1.635 122 W HA -0.261 4.399 4.660 -0.000 0.000 0.241 122 W C -0.054 176.468 176.519 0.005 0.000 0.979 122 W CA 0.999 58.180 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 1.161 121.629 120.400 0.114 0.000 2.934 123 D HA 0.379 5.019 4.640 -0.000 0.000 0.237 123 D C 0.358 176.852 176.300 0.322 0.000 1.158 123 D CA -0.240 53.928 54.000 0.279 0.000 0.971 123 D CB -0.552 40.408 40.800 0.267 0.000 1.123 123 D HN 0.065 nan 8.370 nan 0.000 0.467 124 L N 0.639 122.135 121.223 0.454 0.000 2.499 124 L HA 0.266 4.606 4.340 -0.000 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 42.577 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 -0.335 0.000 0.763 125 P CB 0.712 32.050 31.700 -0.604 0.000 0.810 126 Q N 4.937 124.658 119.800 -0.132 0.000 2.197 126 Q HA -0.229 4.110 4.340 -0.000 0.000 0.207 126 Q C 1.912 177.839 176.000 -0.122 0.000 0.984 126 Q CA 2.406 58.150 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 -0.030 122.705 122.820 -0.141 0.000 1.908 127 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 127 A C 2.068 179.552 177.584 -0.167 0.000 1.181 127 A CA 1.614 53.571 52.037 -0.134 0.000 0.627 127 A CB -0.733 18.189 19.000 -0.131 0.000 0.818 127 A HN 0.464 nan 8.150 nan 0.000 0.445 128 L N -1.379 119.692 121.223 -0.253 0.000 2.156 128 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 128 L C 2.768 179.495 176.870 -0.238 0.000 1.095 128 L CA 1.392 56.058 54.840 -0.289 0.000 0.770 128 L CB -0.429 41.345 42.059 -0.474 0.000 0.914 128 L HN 0.447 nan 8.230 nan 0.000 0.439 129 Q N 0.516 120.192 119.800 -0.207 0.000 2.167 129 Q HA -0.206 4.133 4.340 -0.000 0.000 0.202 129 Q C 1.639 177.578 176.000 -0.101 0.000 0.970 129 Q CA 1.608 57.325 55.803 -0.143 0.000 0.855 129 Q CB -0.115 28.558 28.738 -0.108 0.000 0.911 129 Q HN 0.376 nan 8.270 nan 0.000 0.438 130 D N -0.035 120.308 120.400 -0.095 0.000 2.263 130 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 130 D C 0.903 177.163 176.300 -0.066 0.000 0.971 130 D CA 0.898 54.857 54.000 -0.067 0.000 0.867 130 D CB 0.034 40.798 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 4.638 4.340 -0.000 0.000 0.201 131 Q C 0.987 176.943 176.000 -0.073 0.000 0.910 131 Q CA 0.310 56.067 55.803 -0.077 0.000 0.946 131 Q CB 0.998 29.681 28.738 -0.092 0.000 1.062 131 Q HN 0.287 nan 8.270 nan 0.000 0.503 132 G N -0.643 108.115 108.800 -0.071 0.000 2.231 132 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.206 132 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.206 132 G C 0.610 175.475 174.900 -0.058 0.000 0.996 132 G CA -0.379 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 -0.431 108.293 108.800 -0.126 0.000 2.564 133 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.273 133 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.273 133 G C 0.769 175.563 174.900 -0.177 0.000 1.242 133 G CA 0.833 45.817 45.100 -0.193 0.000 0.951 133 G HN 1.063 nan 8.290 nan 0.000 0.564 134 W N 1.575 122.872 121.300 -0.005 0.000 2.848 134 W HA 0.270 4.930 4.660 -0.000 0.000 0.241 134 W C 2.487 179.088 176.519 0.138 0.000 1.289 134 W CA 0.556 57.920 57.345 0.031 0.000 1.396 134 W CB -0.159 29.279 29.460 -0.038 0.000 1.138 134 W HN 0.728 nan 8.180 nan 0.000 0.677 135 G N -0.898 108.048 108.800 0.244 0.000 2.623 135 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.214 135 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.214 135 G C 0.535 175.593 174.900 0.264 0.000 1.138 135 G CA 0.236 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 -0.758 115.003 115.700 0.103 0.000 2.525 136 S HA 0.404 4.874 4.470 -0.000 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 1.321 64.486 63.200 -0.058 0.000 1.027 136 S HN 0.288 nan 8.310 nan 0.000 0.500 137 R N 3.028 123.325 120.500 -0.338 0.000 2.237 137 R HA 0.058 4.398 4.340 -0.000 0.000 0.219 137 R C 1.578 177.781 176.300 -0.161 0.000 1.080 137 R CA 0.969 56.842 56.100 -0.378 0.000 0.995 137 R CB -0.338 29.808 30.300 -0.258 0.000 0.875 137 R HN 0.695 nan 8.270 nan 0.000 0.462 138 I N 0.285 120.783 120.570 -0.120 0.000 2.286 138 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 138 I C 1.760 177.833 176.117 -0.072 0.000 1.115 138 I CA 1.373 62.628 61.300 -0.074 0.000 1.392 138 I CB -0.423 37.533 38.000 -0.073 0.000 1.065 138 I HN 0.127 nan 8.210 nan 0.000 0.418 139 T N 1.222 115.690 114.554 -0.143 0.000 2.881 139 T HA -0.068 4.282 4.350 -0.000 0.000 0.270 139 T C 1.872 176.552 174.700 -0.034 0.000 1.068 139 T CA 1.085 63.050 62.100 -0.226 0.000 1.131 139 T CB -0.228 68.289 68.868 -0.585 0.000 0.871 139 T HN 0.292 nan 8.240 nan 0.000 0.479 140 I N 1.435 122.041 120.570 0.060 0.000 2.226 140 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 140 I C 2.233 178.487 176.117 0.228 0.000 1.100 140 I CA 1.135 62.571 61.300 0.226 0.000 1.374 140 I CB -0.406 37.672 38.000 0.130 0.000 1.057 140 I HN 0.140 nan 8.210 nan 0.000 0.413 141 D N 1.388 121.864 120.400 0.127 0.000 2.097 141 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 141 D C 2.314 178.709 176.300 0.158 0.000 0.984 141 D CA 1.607 55.674 54.000 0.112 0.000 0.826 141 D CB -0.305 40.530 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 4.115 4.320 -0.000 0.000 0.218 142 A C 2.123 179.989 177.584 0.471 0.000 1.181 142 A CA 1.196 53.421 52.037 0.314 0.000 0.627 142 A CB -1.053 18.109 19.000 0.271 0.000 0.818 142 A HN 0.252 nan 8.150 nan 0.000 0.445 143 F N 0.704 120.849 119.950 0.325 0.000 2.186 143 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 143 F C 2.486 178.282 175.800 -0.006 0.000 1.090 143 F CA 0.980 59.041 58.000 0.102 0.000 1.307 143 F CB -0.298 38.899 39.000 0.329 0.000 1.019 143 F HN 0.246 nan 8.300 nan 0.000 0.489 144 A N -0.192 122.700 122.820 0.119 0.000 1.933 144 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 144 A C 2.227 179.721 177.584 -0.150 0.000 1.175 144 A CA 1.799 53.822 52.037 -0.024 0.000 0.628 144 A CB -0.938 18.107 19.000 0.074 0.000 0.814 144 A HN 0.557 nan 8.150 nan 0.000 0.444 145 E N -1.576 118.591 120.200 -0.054 0.000 2.072 145 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 145 E C 1.878 178.400 176.600 -0.130 0.000 0.985 145 E CA 1.373 57.745 56.400 -0.046 0.000 0.801 145 E CB -0.348 29.387 29.700 0.059 0.000 0.750 145 E HN 0.675 nan 8.360 nan 0.000 0.452 146 Y N 1.043 121.126 120.300 -0.361 0.000 2.145 146 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 146 Y C 2.017 177.450 175.900 -0.778 0.000 1.145 146 Y CA 1.671 59.414 58.100 -0.595 0.000 1.148 146 Y CB -0.906 36.865 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 -0.264 4.056 4.320 -0.000 0.000 0.217 147 A C 2.306 179.055 177.584 -1.391 0.000 1.186 147 A CA 1.970 53.067 52.037 -1.567 0.000 0.624 147 A CB -1.095 17.105 19.000 -1.334 0.000 0.822 147 A HN 0.655 nan 8.150 nan 0.000 0.444 148 E N -0.632 119.130 120.200 -0.729 0.000 2.085 148 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 148 E C 1.910 178.329 176.600 -0.302 0.000 0.994 148 E CA 1.437 57.617 56.400 -0.367 0.000 0.801 148 E CB -0.224 29.371 29.700 -0.174 0.000 0.743 148 E HN 0.469 nan 8.360 nan 0.000 0.453 149 L N 0.517 121.558 121.223 -0.303 0.000 1.989 149 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 149 L C 2.208 178.974 176.870 -0.172 0.000 1.071 149 L CA 1.867 56.610 54.840 -0.161 0.000 0.749 149 L CB -0.454 41.559 42.059 -0.076 0.000 0.890 149 L HN 0.221 nan 8.230 nan 0.000 0.431 150 M N -1.213 118.162 119.600 -0.375 0.000 2.159 150 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 150 M C 2.339 178.564 176.300 -0.125 0.000 1.063 150 M CA 1.409 56.559 55.300 -0.250 0.000 1.110 150 M CB -1.439 30.900 32.600 -0.434 0.000 1.374 150 M HN 0.194 nan 8.290 nan 0.000 0.411 151 F N 1.140 120.823 119.950 -0.444 0.000 2.171 151 F HA -0.135 4.391 4.527 -0.000 0.000 0.300 151 F C 2.334 178.006 175.800 -0.213 0.000 1.090 151 F CA 1.040 58.739 58.000 -0.502 0.000 1.293 151 F CB -1.128 37.560 39.000 -0.520 0.000 1.013 151 F HN 0.221 nan 8.300 nan 0.000 0.486 152 K N -0.348 120.078 120.400 0.045 0.000 2.116 152 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 152 K C 1.992 178.654 176.600 0.103 0.000 1.052 152 K CA 0.897 57.211 56.287 0.045 0.000 0.952 152 K CB -0.025 32.487 32.500 0.019 0.000 0.729 152 K HN 0.130 nan 8.250 nan 0.000 0.446 153 E N 0.896 121.177 120.200 0.134 0.000 2.008 153 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 153 E C 1.942 178.697 176.600 0.258 0.000 0.986 153 E CA 1.139 57.683 56.400 0.240 0.000 0.807 153 E CB 0.007 29.864 29.700 0.261 0.000 0.766 153 E HN 0.235 nan 8.360 nan 0.000 0.450 154 L N 0.109 121.462 121.223 0.217 0.000 2.607 154 L HA 0.211 4.551 4.340 -0.000 0.000 0.228 154 L C 2.139 179.248 176.870 0.398 0.000 1.123 154 L CA 0.202 55.176 54.840 0.223 0.000 0.890 154 L CB -0.052 42.113 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 0.408 0.000 2.485 155 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.221 155 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.221 155 G C 1.507 176.537 174.900 0.217 0.000 1.115 155 G CA 0.839 46.153 45.100 0.357 0.000 0.751 155 G HN 0.485 nan 8.290 nan 0.000 0.567 156 G N -0.041 108.854 108.800 0.159 0.000 2.623 156 G HA2 0.049 4.008 3.960 -0.000 0.000 0.214 156 G HA3 0.049 4.008 3.960 -0.000 0.000 0.214 156 G C 1.698 176.661 174.900 0.104 0.000 1.138 156 G CA 0.689 45.851 45.100 0.102 0.000 0.794 156 G HN 0.508 nan 8.290 nan 0.000 0.535 157 K N -0.739 119.738 120.400 0.128 0.000 2.350 157 K HA 0.320 4.639 4.320 -0.000 0.000 0.196 157 K C 0.274 176.907 176.600 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 0.194 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 4.304 4.170 -0.000 0.000 0.292 158 I C 0.403 176.558 176.117 0.063 0.000 0.991 158 I CA -0.384 60.864 61.300 -0.086 0.000 1.227 158 I CB 1.290 39.009 38.000 -0.467 0.000 1.366 158 I HN -0.095 nan 8.210 nan 0.000 0.466 159 K N 5.310 125.668 120.400 -0.070 0.000 2.438 159 K HA 0.266 4.586 4.320 -0.000 0.000 0.205 159 K C -0.346 176.197 176.600 -0.096 0.000 1.033 159 K CA 0.026 56.345 56.287 0.054 0.000 1.089 159 K CB 0.692 33.205 32.500 0.022 0.000 0.857 159 K HN 0.530 nan 8.250 nan 0.000 0.522 160 Q N 0.054 119.583 119.800 -0.451 0.000 2.337 160 Q HA 0.251 4.591 4.340 -0.000 0.000 0.264 160 Q C -1.248 174.295 176.000 -0.763 0.000 1.007 160 Q CA -0.210 55.107 55.803 -0.811 0.000 0.727 160 Q CB 1.304 29.062 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 5.301 4.660 -0.000 0.000 0.335 161 W C -0.129 176.461 176.519 0.117 0.000 1.059 161 W CA -0.405 56.900 57.345 -0.067 0.000 1.226 161 W CB 1.448 30.849 29.460 -0.098 0.000 1.416 161 W HN 0.370 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 -0.000 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 2.299 40.505 38.000 0.344 0.000 1.245 162 I HN 0.646 nan 8.210 nan 0.000 0.434 163 T N 3.247 117.929 114.554 0.214 0.000 2.643 163 T HA 0.061 4.411 4.350 -0.000 0.000 0.256 163 T C 0.352 174.974 174.700 -0.131 0.000 1.061 163 T CA 1.131 63.319 62.100 0.145 0.000 1.163 163 T CB -0.100 68.996 68.868 0.379 0.000 0.865 163 T HN 0.214 nan 8.240 nan 0.000 0.407 164 F N 1.713 121.745 119.950 0.137 0.000 2.520 164 F HA 0.575 5.102 4.527 -0.000 0.000 0.322 164 F C -0.057 175.760 175.800 0.029 0.000 1.103 164 F CA -1.441 56.611 58.000 0.086 0.000 0.926 164 F CB 1.609 40.538 39.000 -0.118 0.000 1.154 164 F HN 0.162 nan 8.300 nan 0.000 0.453 165 N N 1.681 120.492 118.700 0.185 0.000 2.424 165 N HA 0.273 5.013 4.740 -0.000 0.000 0.271 165 N C -1.238 174.329 175.510 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 38.828 38.487 -0.348 0.000 1.149 165 N HN 0.658 nan 8.380 nan 0.000 0.492 166 E N 1.601 121.843 120.200 0.071 0.000 2.291 166 E HA -0.175 4.175 4.350 -0.000 0.000 0.181 166 E C -1.936 174.679 176.600 0.025 0.000 1.480 166 E CA -0.181 56.287 56.400 0.114 0.000 0.674 166 E CB -0.683 29.184 29.700 0.277 0.000 1.108 166 E HN 0.645 nan 8.360 nan 0.000 0.357 167 P HA -0.208 nan 4.420 nan 0.000 0.216 167 P C 1.159 178.208 177.300 -0.418 0.000 1.150 167 P CA 1.324 64.091 63.100 -0.555 0.000 0.843 167 P CB -0.015 30.898 31.700 -1.311 0.000 0.787 168 W N -0.440 120.645 121.300 -0.357 0.000 2.358 168 W HA -0.228 4.432 4.660 -0.000 0.000 0.303 168 W C 2.122 178.500 176.519 -0.235 0.000 1.208 168 W CA 1.322 58.605 57.345 -0.104 0.000 1.274 168 W CB -0.965 28.396 29.460 -0.165 0.000 1.138 168 W HN -0.065 nan 8.180 nan 0.000 0.515 169 C N 0.999 120.198 119.300 -0.169 0.000 2.432 169 C HA -0.231 4.228 4.460 -0.000 0.000 0.277 169 C C 2.878 177.347 174.990 -0.870 0.000 1.249 169 C CA 1.775 60.459 59.018 -0.556 0.000 1.725 169 C CB -1.486 25.911 27.740 -0.571 0.000 2.028 169 C HN 0.574 nan 8.230 nan 0.000 0.477 170 M N 0.400 119.499 119.600 -0.835 0.000 2.394 170 M HA 0.091 4.571 4.480 -0.000 0.000 0.264 170 M C 1.823 177.815 176.300 -0.514 0.000 1.073 170 M CA 2.028 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 0.236 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 -0.000 0.000 0.214 171 A C 1.619 178.749 177.584 -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 -0.404 119.008 119.950 -0.897 0.000 2.128 172 F HA -0.011 4.516 4.527 -0.000 0.000 0.295 172 F C 2.054 177.323 175.800 -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 37.682 39.000 -1.540 0.000 1.009 172 F HN 0.233 nan 8.300 nan 0.000 0.476 173 L N -0.712 119.858 121.223 -1.089 0.000 2.201 173 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 173 L C 2.086 178.650 176.870 -0.510 0.000 1.105 173 L CA 1.598 55.983 54.840 -0.758 0.000 0.775 173 L CB -0.747 40.826 42.059 -0.810 0.000 0.913 173 L HN -0.019 nan 8.230 nan 0.000 0.440 174 S N -0.696 114.700 115.700 -0.507 0.000 2.427 174 S HA 0.084 4.554 4.470 -0.000 0.000 0.224 174 S C 1.476 175.900 174.600 -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 -0.392 118.133 118.700 -0.292 0.000 2.220 175 N HA 0.154 4.894 4.740 -0.000 0.000 0.195 175 N C 0.684 176.134 175.510 -0.100 0.000 1.123 175 N CA 0.263 53.193 53.050 -0.201 0.000 0.874 175 N CB 0.465 38.813 38.487 -0.230 0.000 0.995 175 N HN 0.371 nan 8.380 nan 0.000 0.498 176 Y N 0.964 121.111 120.300 -0.256 0.000 2.594 176 Y HA 0.327 4.877 4.550 -0.000 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 38.249 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 4.624 4.340 -0.000 0.000 0.220 177 L C 1.643 178.409 176.870 -0.173 0.000 1.106 177 L CA 0.704 55.349 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 0.432 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 3.697 3.960 -0.000 0.000 0.263 178 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.263 178 G C 0.726 175.631 174.900 0.008 0.000 1.012 178 G CA 0.528 45.587 45.100 -0.068 0.000 0.749 178 G HN 0.198 nan 8.290 nan 0.000 0.512 179 V N -0.925 118.965 119.914 -0.039 0.000 2.725 179 V HA 0.153 4.273 4.120 -0.000 0.000 0.247 179 V C 1.303 177.519 176.094 0.204 0.000 1.058 179 V CA 1.488 63.843 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 -1.153 117.736 119.070 -0.303 0.000 2.710 180 H HA 0.664 5.220 4.556 -0.000 0.000 0.361 180 H C 0.154 174.730 175.328 -1.253 0.000 1.175 180 H CA -0.628 55.028 56.048 -0.653 0.000 1.206 180 H CB 1.710 31.253 29.762 -0.365 0.000 1.750 180 H HN 0.342 nan 8.280 nan 0.000 0.553 181 A N 2.184 123.800 122.820 -2.007 0.000 2.531 181 A HA 0.043 4.363 4.320 -0.000 0.000 0.236 181 A C -1.695 175.466 177.584 -0.706 0.000 1.062 181 A CA -0.871 50.198 52.037 -1.614 0.000 0.760 181 A CB -0.083 17.800 19.000 -1.861 0.000 0.995 181 A HN 0.565 nan 8.150 nan 0.000 0.501 182 P HA 0.079 nan 4.420 nan 0.000 0.223 182 P C 0.769 177.967 177.300 -0.171 0.000 1.151 182 P CA 1.559 64.496 63.100 -0.272 0.000 0.787 182 P CB 0.199 31.821 31.700 -0.129 0.000 0.788 183 G N -1.290 107.376 108.800 -0.223 0.000 2.288 183 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.205 183 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.205 183 G C -0.266 174.624 174.900 -0.016 0.000 1.071 183 G CA -0.690 44.394 45.100 -0.027 0.000 0.788 183 G HN 0.186 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 -0.000 0.000 0.279 184 N C 0.082 175.565 175.510 -0.044 0.000 1.182 184 N CA -0.175 52.846 53.050 -0.047 0.000 0.969 184 N CB 1.048 39.502 38.487 -0.056 0.000 1.201 184 N HN 0.298 nan 8.380 nan 0.000 0.523 185 K N 0.985 121.377 120.400 -0.012 0.000 2.687 185 K HA 0.224 4.544 4.320 -0.000 0.000 0.197 185 K C -1.453 175.192 176.600 0.076 0.000 1.049 185 K CA -0.430 55.866 56.287 0.014 0.000 1.030 185 K CB 0.638 33.132 32.500 -0.010 0.000 1.261 185 K HN 0.391 nan 8.250 nan 0.000 0.565 186 D N 2.667 123.130 120.400 0.105 0.000 2.613 186 D HA 0.104 4.744 4.640 -0.000 0.000 0.230 186 D C 0.449 176.745 176.300 -0.006 0.000 1.365 186 D CA -0.497 53.545 54.000 0.071 0.000 0.976 186 D CB 1.409 42.216 40.800 0.012 0.000 1.415 186 D HN 0.238 nan 8.370 nan 0.000 0.589 187 L N 2.730 123.891 121.223 -0.103 0.000 2.012 187 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 187 L C 2.057 178.600 176.870 -0.545 0.000 1.073 187 L CA 1.524 56.015 54.840 -0.582 0.000 0.748 187 L CB 0.052 41.502 42.059 -1.014 0.000 0.891 187 L HN 0.474 nan 8.230 nan 0.000 0.431 188 Q N -0.167 119.457 119.800 -0.294 0.000 2.096 188 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 188 Q C 1.959 177.842 176.000 -0.194 0.000 0.982 188 Q CA 1.919 57.650 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 0.087 121.213 121.223 -0.163 0.000 2.046 189 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 189 L C 2.049 178.744 176.870 -0.292 0.000 1.077 189 L CA 2.313 57.055 54.840 -0.164 0.000 0.747 189 L CB -1.215 40.781 42.059 -0.105 0.000 0.896 189 L HN 0.238 nan 8.230 nan 0.000 0.432 190 A N -0.363 122.196 122.820 -0.436 0.000 1.933 190 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 190 A C 2.270 179.318 177.584 -0.893 0.000 1.175 190 A CA 2.049 53.624 52.037 -0.770 0.000 0.628 190 A CB -0.828 17.542 19.000 -1.050 0.000 0.814 190 A HN 0.535 nan 8.150 nan 0.000 0.444 191 I N -0.352 119.803 120.570 -0.693 0.000 2.439 191 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 191 I C 1.679 177.636 176.117 -0.268 0.000 1.139 191 I CA 1.090 62.108 61.300 -0.471 0.000 1.438 191 I CB -0.418 37.306 38.000 -0.460 0.000 1.085 191 I HN 0.224 nan 8.210 nan 0.000 0.427 192 D N 0.765 120.989 120.400 -0.293 0.000 2.097 192 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 192 D C 2.401 178.439 176.300 -0.437 0.000 0.984 192 D CA 1.144 54.938 54.000 -0.342 0.000 0.826 192 D CB -0.375 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 1.011 120.757 119.914 -0.281 0.000 2.332 193 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 193 V C 2.491 178.439 176.094 -0.243 0.000 1.055 193 V CA 1.783 63.970 62.300 -0.189 0.000 1.038 193 V CB -0.600 31.089 31.823 -0.224 0.000 0.651 193 V HN 0.138 nan 8.190 nan 0.000 0.450 194 S N -1.076 114.509 115.700 -0.192 0.000 2.370 194 S HA -0.274 4.196 4.470 -0.000 0.000 0.226 194 S C 1.957 176.634 174.600 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 62.957 63.200 0.333 0.000 0.852 194 S HN 0.814 nan 8.310 nan 0.000 0.457 195 H N 0.853 119.910 119.070 -0.022 0.000 2.326 195 H HA -0.003 4.553 4.556 -0.000 0.000 0.301 195 H C 1.899 177.251 175.328 0.039 0.000 1.081 195 H CA 1.949 58.019 56.048 0.036 0.000 1.334 195 H CB -0.464 29.294 29.762 -0.007 0.000 1.385 195 H HN 0.605 nan 8.280 nan 0.000 0.504 196 H N -0.689 118.350 119.070 -0.051 0.000 2.387 196 H HA -0.079 4.476 4.556 -0.000 0.000 0.299 196 H C 2.187 177.427 175.328 -0.146 0.000 1.090 196 H CA 1.039 57.057 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 -0.565 120.439 121.223 -0.364 0.000 2.141 197 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 197 L C 1.937 178.363 176.870 -0.739 0.000 1.094 197 L CA 1.416 55.608 54.840 -1.080 0.000 0.763 197 L CB -0.748 40.277 42.059 -1.723 0.000 0.908 197 L HN 0.151 nan 8.230 nan 0.000 0.437 198 L N -0.560 120.442 121.223 -0.369 0.000 2.093 198 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 198 L C 2.580 179.422 176.870 -0.046 0.000 1.085 198 L CA 0.778 55.522 54.840 -0.160 0.000 0.755 198 L CB -0.415 41.583 42.059 -0.101 0.000 0.904 198 L HN 0.181 nan 8.230 nan 0.000 0.435 199 V N -0.092 119.752 119.914 -0.116 0.000 2.358 199 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 199 V C 2.728 178.870 176.094 0.080 0.000 1.047 199 V CA 1.714 63.986 62.300 -0.047 0.000 1.035 199 V CB -0.859 30.907 31.823 -0.096 0.000 0.658 199 V HN 0.471 nan 8.190 nan 0.000 0.452 200 A N -0.114 122.788 122.820 0.135 0.000 1.940 200 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 200 A C 2.109 179.934 177.584 0.402 0.000 1.176 200 A CA 2.400 54.630 52.037 0.323 0.000 0.631 200 A CB -0.835 18.398 19.000 0.389 0.000 0.814 200 A HN 0.810 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 4.571 4.556 -0.000 0.000 0.300 201 H C 2.132 177.564 175.328 0.172 0.000 1.082 201 H CA 2.136 58.364 56.048 0.300 0.000 1.308 201 H CB -0.707 29.168 29.762 0.189 0.000 1.375 201 H HN 0.280 nan 8.280 nan 0.000 0.495 202 G N 0.380 109.148 108.800 -0.053 0.000 2.440 202 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 202 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 202 G C 1.771 176.625 174.900 -0.077 0.000 1.154 202 G CA 0.809 45.829 45.100 -0.133 0.000 0.767 202 G HN 0.407 nan 8.290 nan 0.000 0.552 203 R N 0.421 120.938 120.500 0.028 0.000 2.096 203 R HA 0.052 4.392 4.340 -0.000 0.000 0.235 203 R C 3.010 179.349 176.300 0.065 0.000 1.127 203 R CA 1.054 57.188 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 0.364 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 -0.000 0.000 0.217 204 A C 2.327 179.999 177.584 0.147 0.000 1.175 204 A CA 1.205 53.327 52.037 0.141 0.000 0.627 204 A CB -0.386 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 -0.219 3.900 4.120 -0.000 0.000 0.246 205 V C 2.725 178.807 176.094 -0.020 0.000 1.047 205 V CA 2.440 64.666 62.300 -0.123 0.000 1.035 205 V CB -1.350 30.296 31.823 -0.296 0.000 0.658 205 V HN 0.591 nan 8.190 nan 0.000 0.452 206 T N 0.606 115.144 114.554 -0.027 0.000 2.684 206 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 206 T C 1.911 176.615 174.700 0.007 0.000 1.036 206 T CA 1.644 63.735 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 -0.197 121.057 121.223 0.051 0.000 2.042 207 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 207 L C 2.277 179.148 176.870 0.003 0.000 1.076 207 L CA 1.379 56.258 54.840 0.064 0.000 0.749 207 L CB -0.581 41.563 42.059 0.141 0.000 0.893 207 L HN 0.202 nan 8.230 nan 0.000 0.432 208 F N 0.747 120.563 119.950 -0.223 0.000 2.126 208 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 208 F C 2.713 178.285 175.800 -0.379 0.000 1.096 208 F CA 1.480 59.098 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 0.703 121.154 120.500 -0.081 0.000 2.062 209 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 209 R C 2.107 178.312 176.300 -0.159 0.000 1.128 209 R CA 1.680 57.715 56.100 -0.107 0.000 0.960 209 R CB -1.184 29.097 30.300 -0.031 0.000 0.855 209 R HN 0.445 nan 8.270 nan 0.000 0.432 210 E N 0.910 121.038 120.200 -0.120 0.000 2.110 210 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 210 E C 1.940 178.457 176.600 -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 29.523 29.700 -0.065 0.000 0.745 210 E HN 0.231 nan 8.360 nan 0.000 0.458 211 L N -0.030 121.077 121.223 -0.194 0.000 2.551 211 L HA 0.009 4.349 4.340 -0.000 0.000 0.228 211 L C 1.571 178.286 176.870 -0.258 0.000 1.153 211 L CA 0.474 55.185 54.840 -0.214 0.000 0.851 211 L CB -0.551 41.360 42.059 -0.247 0.000 0.959 211 L HN 0.316 nan 8.230 nan 0.000 0.451 212 G N 1.519 110.147 108.800 -0.287 0.000 2.180 212 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.263 212 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.263 212 G C 0.499 175.201 174.900 -0.330 0.000 0.989 212 G CA 0.532 45.477 45.100 -0.259 0.000 0.692 212 G HN 0.565 nan 8.290 nan 0.000 0.526 213 I N 0.556 120.807 120.570 -0.531 0.000 2.587 213 I HA 0.484 4.654 4.170 -0.000 0.000 0.284 213 I C 0.908 176.697 176.117 -0.547 0.000 1.134 213 I CA -0.163 60.811 61.300 -0.543 0.000 1.410 213 I CB 0.513 38.100 38.000 -0.689 0.000 1.392 213 I HN 0.276 nan 8.210 nan 0.000 0.545 214 S N 4.590 120.150 115.700 -0.234 0.000 2.579 214 S HA 0.730 5.200 4.470 -0.000 0.000 0.275 214 S C 0.433 175.064 174.600 0.051 0.000 1.345 214 S CA 0.140 58.288 58.200 -0.086 0.000 1.031 214 S CB 1.164 64.346 63.200 -0.031 0.000 0.892 214 S HN 1.551 nan 8.310 nan 0.000 0.529 215 G N 1.341 110.243 108.800 0.170 0.000 2.293 215 G HA2 0.231 4.191 3.960 -0.000 0.000 0.282 215 G HA3 0.231 4.191 3.960 -0.000 0.000 0.282 215 G C -1.878 173.226 174.900 0.340 0.000 1.299 215 G CA -0.923 44.346 45.100 0.281 0.000 1.018 215 G HN 0.793 nan 8.290 nan 0.000 0.478 216 E N -0.998 119.355 120.200 0.255 0.000 2.277 216 E HA 0.749 5.099 4.350 -0.000 0.000 0.266 216 E C -0.865 175.740 176.600 0.008 0.000 0.901 216 E CA -0.800 55.712 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 -0.000 0.000 0.293 217 I C -0.842 174.937 176.117 -0.564 0.000 1.200 217 I CA -0.200 60.859 61.300 -0.401 0.000 1.036 217 I CB 1.678 39.089 38.000 -0.983 0.000 1.258 217 I HN 0.692 nan 8.210 nan 0.000 0.421 218 G N 6.339 114.714 108.800 -0.708 0.000 2.731 218 G HA2 0.575 4.535 3.960 -0.000 0.000 0.309 218 G HA3 0.575 4.535 3.960 -0.000 0.000 0.309 218 G C -2.169 172.562 174.900 -0.282 0.000 1.273 218 G CA -0.575 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 4.874 4.170 -0.000 0.000 0.298 219 I C -0.663 175.466 176.117 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 40.129 38.000 -0.231 0.000 1.235 219 I HN 0.740 nan 8.210 nan 0.000 0.423 220 A N 7.737 130.596 122.820 0.066 0.000 2.644 220 A HA 0.698 5.018 4.320 -0.000 0.000 0.343 220 A C -2.777 174.831 177.584 0.040 0.000 1.324 220 A CA -1.497 50.590 52.037 0.084 0.000 0.846 220 A CB -0.044 19.016 19.000 0.100 0.000 1.128 220 A HN 0.362 nan 8.150 nan 0.000 0.484 221 P HA 0.201 nan 4.420 nan 0.000 0.277 221 P C -0.299 177.048 177.300 0.077 0.000 1.240 221 P CA -0.445 62.679 63.100 0.041 0.000 0.798 221 P CB 0.807 32.557 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 4.772 4.740 -0.000 0.000 0.310 222 N C -0.836 174.708 175.510 0.056 0.000 1.384 222 N CA -0.231 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 -0.000 0.000 0.258 223 T C 0.300 175.089 174.700 0.148 0.000 1.022 223 T CA 0.486 62.671 62.100 0.141 0.000 1.266 223 T CB -0.354 68.644 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 0.013 0.000 2.533 224 S HA 0.123 4.593 4.470 -0.000 0.000 0.282 224 S C -0.128 174.577 174.600 0.175 0.000 1.304 224 S CA -0.698 57.504 58.200 0.004 0.000 1.063 224 S CB 0.504 63.580 63.200 -0.206 0.000 0.881 224 S HN 0.674 nan 8.310 nan 0.000 0.493 225 W N 1.953 123.260 121.300 0.012 0.000 2.570 225 W HA 0.606 5.266 4.660 -0.000 0.000 0.337 225 W C -0.558 175.941 176.519 -0.033 0.000 1.067 225 W CA -0.935 56.422 57.345 0.021 0.000 1.229 225 W CB 1.553 31.113 29.460 0.167 0.000 1.355 225 W HN 0.636 nan 8.180 nan 0.000 0.555 226 A N 4.019 126.371 122.820 -0.780 0.000 2.455 226 A HA 0.616 4.936 4.320 -0.000 0.000 0.300 226 A C -1.809 175.363 177.584 -0.686 0.000 1.040 226 A CA -0.558 51.142 52.037 -0.562 0.000 0.697 226 A CB 1.537 20.284 19.000 -0.421 0.000 1.265 226 A HN 0.291 nan 8.150 nan 0.000 0.407 227 V N 3.021 122.709 119.914 -0.378 0.000 2.427 227 V HA 0.403 4.523 4.120 -0.000 0.000 0.286 227 V C -2.369 173.637 176.094 -0.146 0.000 1.034 227 V CA -1.841 60.326 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 0.044 nan 4.420 nan 0.000 0.266 228 P C -0.056 177.267 177.300 0.040 0.000 1.215 228 P CA 0.147 63.217 63.100 -0.050 0.000 0.763 228 P CB 0.296 31.960 31.700 -0.059 0.000 0.806 229 Y N 5.892 126.145 120.300 -0.078 0.000 2.114 229 Y HA -0.105 4.445 4.550 -0.000 0.000 0.284 229 Y C 0.792 176.673 175.900 -0.032 0.000 1.143 229 Y CA 1.653 59.723 58.100 -0.051 0.000 1.135 229 Y CB 0.186 38.617 38.460 -0.049 0.000 0.980 229 Y HN 0.233 nan 8.280 nan 0.000 0.499 230 R N 0.025 120.523 120.500 -0.003 0.000 2.778 230 R HA 0.351 4.690 4.340 -0.000 0.000 0.277 230 R C -0.078 176.195 176.300 -0.044 0.000 0.977 230 R CA -0.988 55.056 56.100 -0.094 0.000 0.950 230 R CB 1.222 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 4.424 4.340 -0.000 0.000 0.185 231 R C -1.030 175.248 176.300 -0.036 0.000 1.837 231 R CA 0.415 56.491 56.100 -0.039 0.000 1.520 231 R CB -0.468 29.811 30.300 -0.034 0.000 1.403 231 R HN 0.542 nan 8.270 nan 0.000 0.831 232 T N 0.730 115.264 114.554 -0.034 0.000 2.887 232 T HA 0.153 4.503 4.350 -0.000 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 1.532 121.891 120.400 -0.069 0.000 2.063 233 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 233 K C 2.099 178.616 176.600 -0.138 0.000 1.048 233 K CA 2.026 58.254 56.287 -0.098 0.000 0.928 233 K CB 0.009 32.453 32.500 -0.094 0.000 0.713 233 K HN 0.810 nan 8.250 nan 0.000 0.442 234 E N -0.058 120.052 120.200 -0.150 0.000 2.153 234 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 234 E C 1.193 177.706 176.600 -0.145 0.000 0.988 234 E CA 1.586 57.838 56.400 -0.246 0.000 0.811 234 E CB -0.152 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 0.607 120.971 120.400 -0.059 0.000 2.137 235 D HA -0.030 4.610 4.640 -0.000 0.000 0.202 235 D C 2.045 178.279 176.300 -0.110 0.000 0.970 235 D CA 1.175 55.155 54.000 -0.034 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 0.184 119.708 119.600 -0.127 0.000 2.159 236 M HA -0.102 4.377 4.480 -0.000 0.000 0.263 236 M C 1.853 178.015 176.300 -0.229 0.000 1.063 236 M CA 1.260 56.461 55.300 -0.166 0.000 1.110 236 M CB -0.204 32.317 32.600 -0.133 0.000 1.374 236 M HN 0.006 nan 8.290 nan 0.000 0.411 237 E N 0.547 120.606 120.200 -0.234 0.000 2.107 237 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 237 E C 2.150 178.560 176.600 -0.317 0.000 0.982 237 E CA 1.031 57.255 56.400 -0.294 0.000 0.809 237 E CB -0.119 29.420 29.700 -0.269 0.000 0.756 237 E HN 0.501 nan 8.360 nan 0.000 0.459 238 A N 0.625 123.290 122.820 -0.258 0.000 1.972 238 A HA -0.171 4.148 4.320 -0.000 0.000 0.219 238 A C 2.298 179.697 177.584 -0.307 0.000 1.169 238 A CA 0.996 52.881 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 0.134 4.594 4.460 -0.000 0.000 0.279 239 C C 2.465 177.208 174.990 -0.413 0.000 1.347 239 C CA 0.484 59.279 59.018 -0.371 0.000 1.748 239 C CB -1.258 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 -0.000 0.000 0.208 240 L C 2.792 179.565 176.870 -0.162 0.000 1.085 240 L CA 1.405 56.024 54.840 -0.368 0.000 0.755 240 L CB -0.424 41.310 42.059 -0.543 0.000 0.904 240 L HN 0.384 nan 8.230 nan 0.000 0.435 241 R N -1.247 119.130 120.500 -0.205 0.000 2.148 241 R HA -0.108 4.232 4.340 -0.000 0.000 0.227 241 R C 2.063 178.225 176.300 -0.229 0.000 1.103 241 R CA 0.918 56.912 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 2.874 122.631 119.914 -0.260 0.000 2.270 242 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 242 V C 2.126 178.246 176.094 0.043 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 0.592 119.269 118.700 -0.038 0.000 2.457 243 N HA -0.042 4.698 4.740 -0.000 0.000 0.180 243 N C 1.803 177.443 175.510 0.216 0.000 1.050 243 N CA 1.315 54.406 53.050 0.067 0.000 0.906 243 N CB -0.097 38.374 38.487 -0.026 0.000 0.968 243 N HN 0.445 nan 8.380 nan 0.000 0.445 244 G N 1.318 110.280 108.800 0.271 0.000 2.394 244 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.214 244 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.214 244 G C 1.204 176.287 174.900 0.305 0.000 1.176 244 G CA 0.620 45.952 45.100 0.386 0.000 0.786 244 G HN 0.603 nan 8.290 nan 0.000 0.533 245 W N 2.200 123.440 121.300 -0.099 0.000 3.047 245 W HA 0.204 4.864 4.660 -0.000 0.000 0.250 245 W C 1.481 177.989 176.519 -0.018 0.000 1.314 245 W CA 1.059 58.282 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 -0.783 114.893 115.700 -0.040 0.000 2.539 246 S HA 0.357 4.827 4.470 -0.000 0.000 0.226 246 S C 1.728 176.517 174.600 0.316 0.000 1.054 246 S CA 0.658 58.790 58.200 -0.114 0.000 0.910 246 S CB -0.045 62.798 63.200 -0.595 0.000 0.818 246 S HN 0.199 nan 8.310 nan 0.000 0.490 247 G N 1.233 110.231 108.800 0.329 0.000 2.849 247 G HA2 0.175 4.135 3.960 -0.000 0.000 0.202 247 G HA3 0.175 4.135 3.960 -0.000 0.000 0.202 247 G C 0.684 175.838 174.900 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 0.125 120.792 120.400 0.444 0.000 2.149 248 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 248 D C 1.706 178.236 176.300 0.383 0.000 0.990 248 D CA 0.498 54.791 54.000 0.487 0.000 0.839 248 D CB -0.214 40.913 40.800 0.545 0.000 0.948 248 D HN 0.446 nan 8.370 nan 0.000 0.460 249 W N 0.138 121.491 121.300 0.089 0.000 2.364 249 W HA -0.252 4.408 4.660 -0.000 0.000 0.281 249 W C 0.716 177.138 176.519 -0.161 0.000 1.219 249 W CA 1.059 58.370 57.345 -0.057 0.000 1.220 249 W CB -0.014 29.292 29.460 -0.257 0.000 1.127 249 W HN 0.141 nan 8.180 nan 0.000 0.556 250 Y N -0.898 119.552 120.300 0.250 0.000 2.500 250 Y HA 0.091 4.641 4.550 -0.000 0.000 0.284 250 Y C 2.407 178.289 175.900 -0.030 0.000 1.118 250 Y CA 0.533 58.660 58.100 0.045 0.000 1.241 250 Y CB -0.971 37.517 38.460 0.047 0.000 1.171 250 Y HN -0.286 nan 8.280 nan 0.000 0.540 251 L N -0.139 121.189 121.223 0.175 0.000 2.156 251 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 251 L C 1.448 178.409 176.870 0.152 0.000 1.095 251 L CA 1.149 56.025 54.840 0.059 0.000 0.770 251 L CB -0.302 41.602 42.059 -0.257 0.000 0.914 251 L HN 0.149 nan 8.230 nan 0.000 0.439 252 D N -0.018 120.526 120.400 0.240 0.000 2.097 252 D HA -0.117 4.522 4.640 -0.000 0.000 0.195 252 D C -0.577 175.742 176.300 0.031 0.000 0.989 252 D CA 1.245 55.424 54.000 0.299 0.000 0.827 252 D CB -1.311 39.722 40.800 0.388 0.000 0.966 252 D HN 0.206 nan 8.370 nan 0.000 0.456 253 P HA -0.033 nan 4.420 nan 0.000 0.220 253 P C 1.386 178.560 177.300 -0.211 0.000 1.148 253 P CA 0.817 63.720 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 -2.955 117.550 120.570 -0.108 0.000 2.277 254 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 254 I C 1.941 177.989 176.117 -0.116 0.000 1.094 254 I CA 1.443 62.709 61.300 -0.058 0.000 1.393 254 I CB -0.443 37.530 38.000 -0.045 0.000 1.078 254 I HN -0.074 nan 8.210 nan 0.000 0.417 255 Y N -0.628 119.506 120.300 -0.276 0.000 2.397 255 Y HA -0.009 4.541 4.550 -0.000 0.000 0.292 255 Y C 1.674 177.257 175.900 -0.528 0.000 1.115 255 Y CA 1.105 58.936 58.100 -0.448 0.000 1.208 255 Y CB 0.097 38.097 38.460 -0.768 0.000 1.046 255 Y HN 0.025 nan 8.280 nan 0.000 0.552 256 F N -2.053 117.885 119.950 -0.020 0.000 2.728 256 F HA 0.423 4.950 4.527 -0.000 0.000 0.314 256 F C 1.687 177.103 175.800 -0.641 0.000 1.094 256 F CA 0.045 57.924 58.000 -0.203 0.000 1.217 256 F CB 0.070 39.050 39.000 -0.034 0.000 1.056 256 F HN -0.075 nan 8.300 nan 0.000 0.577 257 G N 1.441 109.759 108.800 -0.804 0.000 2.176 257 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.252 257 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.252 257 G C -0.097 174.652 174.900 -0.252 0.000 1.024 257 G CA 0.407 45.115 45.100 -0.653 0.000 0.755 257 G HN 0.541 nan 8.290 nan 0.000 0.507 258 E N -1.376 118.710 120.200 -0.189 0.000 2.375 258 E HA 0.549 4.899 4.350 -0.000 0.000 0.280 258 E C -0.900 175.611 176.600 -0.149 0.000 0.972 258 E CA -1.378 54.940 56.400 -0.136 0.000 0.782 258 E CB 0.919 30.608 29.700 -0.019 0.000 1.229 258 E HN 0.094 nan 8.360 nan 0.000 0.439 259 Y N 1.636 121.832 120.300 -0.174 0.000 2.457 259 Y HA 0.177 4.727 4.550 -0.000 0.000 0.341 259 Y C -1.692 174.141 175.900 -0.112 0.000 1.240 259 Y CA -1.570 56.339 58.100 -0.319 0.000 1.437 259 Y CB 0.369 38.462 38.460 -0.612 0.000 1.328 259 Y HN 0.342 nan 8.280 nan 0.000 0.588 260 P HA -0.071 nan 4.420 nan 0.000 0.262 260 P C 0.315 177.612 177.300 -0.006 0.000 1.199 260 P CA -0.073 63.055 63.100 0.047 0.000 0.763 260 P CB 1.061 32.690 31.700 -0.119 0.000 0.790 261 K N 3.584 124.038 120.400 0.091 0.000 2.034 261 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 261 K C 1.897 178.579 176.600 0.136 0.000 1.051 261 K CA 1.885 58.247 56.287 0.125 0.000 0.931 261 K CB -1.065 31.522 32.500 0.144 0.000 0.715 261 K HN 0.574 nan 8.250 nan 0.000 0.446 262 F N -0.266 119.754 119.950 0.117 0.000 2.202 262 F HA -0.163 4.364 4.527 -0.000 0.000 0.301 262 F C 1.961 177.830 175.800 0.115 0.000 1.082 262 F CA 0.891 58.946 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 -0.131 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 0.027 4.506 4.480 -0.000 0.000 0.266 263 M C 2.351 178.686 176.300 0.058 0.000 1.070 263 M CA 1.081 56.198 55.300 -0.306 0.000 1.137 263 M CB -1.227 31.221 32.600 -0.252 0.000 1.378 263 M HN 0.360 nan 8.290 nan 0.000 0.426 264 L N 0.106 121.472 121.223 0.240 0.000 2.012 264 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 264 L C 2.070 179.068 176.870 0.213 0.000 1.073 264 L CA 1.250 56.276 54.840 0.311 0.000 0.748 264 L CB -0.738 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 4.390 4.640 -0.000 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 -0.290 40.594 40.800 0.139 0.000 0.955 265 D HN 0.469 nan 8.370 nan 0.000 0.465 266 W N 0.726 121.987 121.300 -0.065 0.000 2.355 266 W HA -0.262 4.398 4.660 -0.000 0.000 0.309 266 W C 1.778 178.236 176.519 -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 -0.194 4.356 4.550 -0.000 0.000 0.290 267 Y C 2.581 178.508 175.900 0.045 0.000 1.137 267 Y CA 1.907 60.050 58.100 0.072 0.000 1.163 267 Y CB -1.298 37.185 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 4.086 4.350 -0.000 0.000 0.194 268 E C 2.161 178.746 176.600 -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 0.465 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 4.599 4.740 -0.000 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 0.257 nan 8.380 nan 0.000 0.433 270 L N -0.527 120.611 121.223 -0.142 0.000 2.567 270 L HA 0.210 4.550 4.340 -0.000 0.000 0.225 270 L C 1.079 177.807 176.870 -0.237 0.000 1.119 270 L CA 0.402 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 -0.441 108.214 108.800 -0.241 0.000 2.203 271 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.231 271 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.231 271 G C -0.518 174.029 174.900 -0.588 0.000 1.058 271 G CA -0.523 44.343 45.100 -0.390 0.000 0.781 271 G HN 0.224 nan 8.290 nan 0.000 0.496 272 Y N -0.560 119.721 120.300 -0.031 0.000 2.425 272 Y HA 0.724 5.274 4.550 -0.000 0.000 0.344 272 Y C 0.398 176.266 175.900 -0.053 0.000 0.969 272 Y CA -0.971 57.086 58.100 -0.072 0.000 1.052 272 Y CB 2.209 40.590 38.460 -0.132 0.000 1.215 272 Y HN 0.138 nan 8.280 nan 0.000 0.451 273 K N 3.490 123.926 120.400 0.060 0.000 2.523 273 K HA 0.401 4.720 4.320 -0.000 0.000 0.257 273 K C -3.100 173.464 176.600 -0.060 0.000 0.932 273 K CA -2.141 54.154 56.287 0.014 0.000 0.812 273 K CB 2.628 35.130 32.500 0.003 0.000 1.326 273 K HN 0.269 nan 8.250 nan 0.000 0.433 274 P HA 0.076 nan 4.420 nan 0.000 0.271 274 P C -2.442 174.698 177.300 -0.267 0.000 1.216 274 P CA -1.230 61.733 63.100 -0.228 0.000 0.771 274 P CB 0.108 31.561 31.700 -0.412 0.000 0.864 275 P HA 0.148 nan 4.420 nan 0.000 0.238 275 P C 0.089 177.278 177.300 -0.186 0.000 1.729 275 P CA 0.091 63.120 63.100 -0.119 0.000 1.055 275 P CB -0.488 31.232 31.700 0.032 0.000 1.980 276 I N 1.689 122.093 120.570 -0.278 0.000 2.421 276 I HA 0.060 4.230 4.170 -0.000 0.000 0.291 276 I C 0.753 176.915 176.117 0.077 0.000 1.089 276 I CA -0.367 60.854 61.300 -0.132 0.000 1.354 276 I CB 0.779 38.736 38.000 -0.073 0.000 1.413 276 I HN -0.062 nan 8.210 nan 0.000 0.513 277 V N 5.661 125.693 119.914 0.197 0.000 2.509 277 V HA 0.052 4.172 4.120 -0.000 0.000 0.284 277 V C 0.291 176.456 176.094 0.118 0.000 1.047 277 V CA -0.587 61.797 62.300 0.139 0.000 0.952 277 V CB 1.633 33.544 31.823 0.148 0.000 0.988 277 V HN 0.686 nan 8.190 nan 0.000 0.469 278 D N 3.320 123.768 120.400 0.080 0.000 2.581 278 D HA 0.314 4.954 4.640 -0.000 0.000 0.238 278 D C 1.109 177.450 176.300 0.068 0.000 1.145 278 D CA 2.124 56.164 54.000 0.066 0.000 0.866 278 D CB 0.390 41.219 40.800 0.049 0.000 1.151 278 D HN 0.933 nan 8.370 nan 0.000 0.500 279 G N 3.545 112.386 108.800 0.067 0.000 2.254 279 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.225 279 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.225 279 G C 1.134 176.075 174.900 0.068 0.000 1.003 279 G CA 0.382 45.517 45.100 0.060 0.000 0.622 279 G HN 0.560 nan 8.290 nan 0.000 0.507 280 D N 0.772 121.231 120.400 0.098 0.000 2.106 280 D HA -0.095 4.544 4.640 -0.000 0.000 0.191 280 D C 2.703 179.047 176.300 0.073 0.000 0.997 280 D CA 1.676 55.739 54.000 0.106 0.000 0.834 280 D CB -0.221 40.720 40.800 0.235 0.000 0.956 280 D HN 0.353 nan 8.370 nan 0.000 0.448 281 M N 0.451 120.099 119.600 0.080 0.000 2.202 281 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 281 M C 1.864 178.191 176.300 0.046 0.000 1.063 281 M CA 1.262 56.573 55.300 0.017 0.000 1.097 281 M CB -1.015 31.582 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 -0.000 0.000 0.192 282 E C 2.211 178.846 176.600 0.059 0.000 0.983 282 E CA 0.696 57.146 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 0.112 121.358 121.223 0.040 0.000 2.093 283 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 283 L C 2.133 179.013 176.870 0.017 0.000 1.085 283 L CA 0.927 55.780 54.840 0.021 0.000 0.755 283 L CB -0.334 41.738 42.059 0.022 0.000 0.904 283 L HN 0.159 nan 8.230 nan 0.000 0.435 284 I N -1.271 119.312 120.570 0.023 0.000 2.439 284 I HA -0.209 3.961 4.170 -0.000 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 3.516 122.552 119.070 -0.058 0.000 3.775 285 H HA 0.143 4.699 4.556 -0.000 0.000 0.200 285 H C -0.359 174.919 175.328 -0.083 0.000 1.655 285 H CA 0.030 56.037 56.048 -0.069 0.000 1.359 285 H CB -0.684 29.053 29.762 -0.043 0.000 1.643 285 H HN 0.188 nan 8.280 nan 0.000 0.706 286 Q N 1.957 121.751 119.800 -0.010 0.000 2.322 286 Q HA 0.327 4.667 4.340 -0.000 0.000 0.265 286 Q C -2.459 173.446 176.000 -0.157 0.000 0.985 286 Q CA -2.376 53.357 55.803 -0.117 0.000 0.849 286 Q CB 1.682 30.350 28.738 -0.118 0.000 1.274 286 Q HN 0.363 nan 8.270 nan 0.000 0.449 287 P HA 0.045 nan 4.420 nan 0.000 0.263 287 P C -0.354 176.820 177.300 -0.210 0.000 1.195 287 P CA 0.316 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 -0.668 119.734 120.570 -0.280 0.000 2.648 288 I HA 0.418 4.588 4.170 -0.000 0.000 0.304 288 I C 0.469 176.496 176.117 -0.150 0.000 1.009 288 I CA -0.704 60.461 61.300 -0.225 0.000 1.114 288 I CB 2.028 39.892 38.000 -0.227 0.000 1.293 288 I HN 0.110 nan 8.210 nan 0.000 0.449 289 D N 3.052 123.385 120.400 -0.110 0.000 2.277 289 D HA 0.082 4.722 4.640 -0.000 0.000 0.208 289 D C -0.084 176.362 176.300 0.242 0.000 0.962 289 D CA 1.505 55.553 54.000 0.080 0.000 0.865 289 D CB 0.158 41.066 40.800 0.180 0.000 0.939 289 D HN 0.560 nan 8.370 nan 0.000 0.510 290 F N -1.251 118.770 119.950 0.118 0.000 2.773 290 F HA 0.493 5.020 4.527 -0.000 0.000 0.314 290 F C -1.950 173.950 175.800 0.167 0.000 1.160 290 F CA -1.407 56.680 58.000 0.146 0.000 0.920 290 F CB 0.904 40.046 39.000 0.237 0.000 1.323 290 F HN -0.392 nan 8.300 nan 0.000 0.457 291 I N 1.512 122.303 120.570 0.368 0.000 2.436 291 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 291 I C 0.048 176.406 176.117 0.402 0.000 1.010 291 I CA -1.105 60.330 61.300 0.224 0.000 1.098 291 I CB 2.006 40.046 38.000 0.066 0.000 1.266 291 I HN 0.975 nan 8.210 nan 0.000 0.434 292 G N 7.340 116.356 108.800 0.360 0.000 2.350 292 G HA2 0.487 4.447 3.960 -0.000 0.000 0.306 292 G HA3 0.487 4.447 3.960 -0.000 0.000 0.306 292 G C -0.321 174.675 174.900 0.161 0.000 1.094 292 G CA -0.335 44.956 45.100 0.318 0.000 0.953 292 G HN 0.344 nan 8.290 nan 0.000 0.420 293 I N 2.799 123.449 120.570 0.134 0.000 2.325 293 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 293 I C -0.536 175.630 176.117 0.081 0.000 1.019 293 I CA -0.919 60.444 61.300 0.106 0.000 1.302 293 I CB 1.125 39.186 38.000 0.101 0.000 1.401 293 I HN 0.289 nan 8.210 nan 0.000 0.485 294 N N 6.978 125.728 118.700 0.084 0.000 2.501 294 N HA 0.240 4.980 4.740 -0.000 0.000 0.245 294 N C -1.010 174.545 175.510 0.076 0.000 0.974 294 N CA -0.318 52.751 53.050 0.031 0.000 0.941 294 N CB 1.279 39.800 38.487 0.057 0.000 1.122 294 N HN 0.426 nan 8.380 nan 0.000 0.507 295 Y N 1.778 121.984 120.300 -0.158 0.000 2.446 295 Y HA 0.405 4.955 4.550 -0.000 0.000 0.345 295 Y C -0.489 175.273 175.900 -0.229 0.000 0.984 295 Y CA -0.451 57.614 58.100 -0.057 0.000 1.058 295 Y CB 1.074 39.571 38.460 0.062 0.000 1.220 295 Y HN 0.471 nan 8.280 nan 0.000 0.455 296 Y N 0.982 120.895 120.300 -0.646 0.000 2.589 296 Y HA 0.258 4.808 4.550 -0.000 0.000 0.274 296 Y C 0.573 176.299 175.900 -0.290 0.000 1.177 296 Y CA 0.487 58.473 58.100 -0.189 0.000 1.123 296 Y CB 1.050 39.560 38.460 0.082 0.000 1.330 296 Y HN 0.601 nan 8.280 nan 0.000 0.518 297 T N -0.539 113.700 114.554 -0.524 0.000 2.718 297 T HA 0.630 4.980 4.350 -0.000 0.000 0.306 297 T C -1.676 173.021 174.700 -0.005 0.000 1.485 297 T CA 0.025 62.063 62.100 -0.102 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 0.376 116.228 115.700 0.253 0.000 2.596 298 S HA 0.861 5.331 4.470 -0.000 0.000 0.270 298 S C -0.608 174.010 174.600 0.029 0.000 1.155 298 S CA -0.339 58.012 58.200 0.252 0.000 0.827 298 S CB 1.399 64.957 63.200 0.596 0.000 1.130 298 S HN 1.356 nan 8.310 nan 0.000 0.467 299 S N 0.481 116.133 115.700 -0.080 0.000 2.823 299 S HA 0.795 5.265 4.470 -0.000 0.000 0.316 299 S C -0.709 173.759 174.600 -0.221 0.000 1.116 299 S CA -0.948 57.164 58.200 -0.148 0.000 0.911 299 S CB 1.289 64.414 63.200 -0.124 0.000 1.276 299 S HN 0.985 nan 8.310 nan 0.000 0.565 300 M N 2.178 121.674 119.600 -0.174 0.000 2.046 300 M HA 0.496 4.976 4.480 -0.000 0.000 0.309 300 M C -1.964 174.252 176.300 -0.140 0.000 0.935 300 M CA -0.380 54.839 55.300 -0.136 0.000 0.915 300 M CB 0.470 33.037 32.600 -0.055 0.000 1.474 300 M HN 0.743 nan 8.290 nan 0.000 0.415 301 N N 3.364 121.975 118.700 -0.149 0.000 2.459 301 N HA 0.728 5.468 4.740 -0.000 0.000 0.288 301 N C -1.284 174.168 175.510 -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 39.800 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 4.730 4.340 -0.000 0.000 0.272 302 R C -1.503 174.790 176.300 -0.012 0.000 1.011 302 R CA -0.902 55.186 56.100 -0.019 0.000 0.893 302 R CB 0.496 30.792 30.300 -0.007 0.000 1.233 302 R HN 0.453 nan 8.270 nan 0.000 0.464 303 Y N 2.379 122.630 120.300 -0.081 0.000 2.511 303 Y HA 0.251 4.801 4.550 -0.000 0.000 0.332 303 Y C -0.771 175.097 175.900 -0.054 0.000 1.177 303 Y CA 0.313 58.366 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 7.541 125.834 118.700 -0.678 0.000 2.699 304 N HA 0.241 4.981 4.740 -0.000 0.000 0.271 304 N C -2.713 172.460 175.510 -0.561 0.000 1.216 304 N CA -1.606 51.109 53.050 -0.558 0.000 0.844 304 N CB 1.952 40.276 38.487 -0.272 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 0.715 177.927 177.300 -0.148 0.000 1.153 305 P CA 0.640 63.561 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 -0.270 108.439 108.800 -0.153 0.000 2.553 306 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.278 306 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.278 306 G C 0.797 175.652 174.900 -0.075 0.000 1.349 306 G CA -0.316 44.728 45.100 -0.093 0.000 1.037 306 G HN 0.035 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 -0.000 0.000 0.195 307 E C 2.764 179.334 176.600 -0.051 0.000 0.992 307 E CA 1.039 57.416 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 1.054 123.834 122.820 -0.068 0.000 2.024 308 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 308 A C 2.351 179.875 177.584 -0.100 0.000 1.164 308 A CA 1.672 53.661 52.037 -0.080 0.000 0.643 308 A CB -0.820 18.126 19.000 -0.089 0.000 0.806 308 A HN 0.365 nan 8.150 nan 0.000 0.451 309 G N -1.568 107.163 108.800 -0.115 0.000 2.464 309 G HA2 0.393 4.353 3.960 -0.000 0.000 0.217 309 G HA3 0.393 4.353 3.960 -0.000 0.000 0.217 309 G C 1.134 175.972 174.900 -0.104 0.000 1.138 309 G CA 0.694 45.713 45.100 -0.135 0.000 0.793 309 G HN 1.665 nan 8.290 nan 0.000 0.539 310 G N -0.185 108.578 108.800 -0.061 0.000 2.693 310 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.226 310 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.226 310 G C 0.965 175.874 174.900 0.015 0.000 1.354 310 G CA 0.193 45.276 45.100 -0.028 0.000 0.873 310 G HN 0.352 nan 8.290 nan 0.000 0.562 311 M N -0.351 119.273 119.600 0.041 0.000 2.149 311 M HA 0.038 4.518 4.480 -0.000 0.000 0.261 311 M C 2.297 178.721 176.300 0.207 0.000 1.064 311 M CA 2.065 57.433 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 -0.160 120.992 121.223 -0.117 0.000 2.591 312 L HA 0.055 4.395 4.340 -0.000 0.000 0.228 312 L C 0.740 177.456 176.870 -0.256 0.000 1.133 312 L CA -0.134 54.466 54.840 -0.401 0.000 0.880 312 L CB -0.263 41.297 42.059 -0.832 0.000 1.033 312 L HN 0.253 nan 8.230 nan 0.000 0.450 313 S N 0.247 115.957 115.700 0.017 0.000 3.614 313 S HA -0.188 4.282 4.470 -0.000 0.000 0.360 313 S C 0.424 174.953 174.600 -0.118 0.000 1.023 313 S CA 0.952 59.153 58.200 0.003 0.000 1.114 313 S CB -1.069 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 4.860 4.470 -0.000 0.000 0.262 314 S C -0.673 173.811 174.600 -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 3.822 123.919 120.200 -0.172 0.000 2.229 315 E HA 0.578 4.927 4.350 -0.000 0.000 0.283 315 E C -0.098 176.394 176.600 -0.181 0.000 1.030 315 E CA -0.515 55.785 56.400 -0.167 0.000 0.836 315 E CB 1.034 30.634 29.700 -0.167 0.000 1.068 315 E HN 0.688 nan 8.360 nan 0.000 0.401 316 A N 5.415 128.138 122.820 -0.162 0.000 2.363 316 A HA 0.446 4.766 4.320 -0.000 0.000 0.270 316 A C -0.308 177.172 177.584 -0.174 0.000 1.121 316 A CA -0.403 51.538 52.037 -0.161 0.000 0.800 316 A CB 0.336 19.261 19.000 -0.125 0.000 1.052 316 A HN 0.695 nan 8.150 nan 0.000 0.493 317 I N 1.749 122.197 120.570 -0.203 0.000 2.436 317 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 317 I C 0.633 176.680 176.117 -0.117 0.000 1.010 317 I CA -0.450 60.717 61.300 -0.222 0.000 1.098 317 I CB 1.978 39.699 38.000 -0.464 0.000 1.266 317 I HN 0.643 nan 8.210 nan 0.000 0.434 318 S N 5.799 121.459 115.700 -0.067 0.000 2.546 318 S HA 0.115 4.585 4.470 -0.000 0.000 0.290 318 S C 1.055 175.667 174.600 0.020 0.000 1.290 318 S CA 0.061 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 0.180 4.659 4.480 -0.000 0.000 0.245 319 M C 1.772 178.129 176.300 0.094 0.000 1.128 319 M CA 0.650 55.998 55.300 0.080 0.000 1.069 319 M CB -0.272 32.386 32.600 0.096 0.000 1.469 319 M HN 0.987 nan 8.290 nan 0.000 0.494 320 G N 1.256 110.105 108.800 0.083 0.000 2.155 320 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 320 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 320 G C 0.261 175.222 174.900 0.102 0.000 0.983 320 G CA 0.218 45.368 45.100 0.083 0.000 0.676 320 G HN 0.689 nan 8.290 nan 0.000 0.528 321 A N 0.688 123.584 122.820 0.127 0.000 2.346 321 A HA 0.679 4.999 4.320 -0.000 0.000 0.252 321 A C -0.761 176.916 177.584 0.156 0.000 1.089 321 A CA -0.347 51.784 52.037 0.156 0.000 0.797 321 A CB 0.245 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 0.311 120.817 120.400 0.177 0.000 2.340 323 K HA 0.465 4.785 4.320 -0.000 0.000 0.244 323 K C 0.523 177.196 176.600 0.122 0.000 0.973 323 K CA -0.728 55.656 56.287 0.162 0.000 0.828 323 K CB 1.464 34.039 32.500 0.123 0.000 1.226 323 K HN 0.458 nan 8.250 nan 0.000 0.437 324 T N -2.116 112.423 114.554 -0.025 0.000 2.788 324 T HA 0.089 4.439 4.350 -0.000 0.000 0.280 324 T C 0.619 175.141 174.700 -0.297 0.000 0.984 324 T CA -0.553 61.326 62.100 -0.369 0.000 0.972 324 T CB 0.458 68.888 68.868 -0.730 0.000 1.039 324 T HN 0.392 nan 8.240 nan 0.000 0.530 325 D N -0.356 119.809 120.400 -0.392 0.000 2.351 325 D HA -0.004 4.636 4.640 -0.000 0.000 0.216 325 D C 1.368 177.496 176.300 -0.286 0.000 0.968 325 D CA 0.501 54.370 54.000 -0.218 0.000 0.899 325 D CB -0.133 40.589 40.800 -0.131 0.000 0.907 325 D HN 0.580 nan 8.370 nan 0.000 0.514 326 I N -0.958 119.316 120.570 -0.494 0.000 3.883 326 I HA 0.091 4.261 4.170 -0.000 0.000 0.326 326 I C 1.056 176.943 176.117 -0.384 0.000 1.283 326 I CA 0.435 61.421 61.300 -0.525 0.000 1.161 326 I CB 0.217 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 0.205 108.864 108.800 -0.236 0.000 2.141 327 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.231 327 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.231 327 G C -0.341 174.697 174.900 0.229 0.000 0.984 327 G CA -0.329 44.779 45.100 0.012 0.000 0.660 327 G HN 0.236 nan 8.290 nan 0.000 0.525 328 W N 1.932 123.230 121.300 -0.003 0.000 2.351 328 W HA 0.630 5.290 4.660 -0.000 0.000 0.311 328 W C 0.630 177.200 176.519 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 29.730 29.460 0.029 0.000 1.221 328 W HN 0.190 nan 8.180 nan 0.000 0.519 329 E N 2.457 122.854 120.200 0.330 0.000 2.398 329 E HA 0.088 4.438 4.350 -0.000 0.000 0.263 329 E C -0.070 176.759 176.600 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 3.309 124.116 120.570 0.394 0.000 2.301 330 I HA 0.073 4.242 4.170 -0.000 0.000 0.292 330 I C -0.560 175.837 176.117 0.465 0.000 1.046 330 I CA -0.127 61.465 61.300 0.486 0.000 1.282 330 I CB -0.368 37.904 38.000 0.453 0.000 1.409 330 I HN 0.534 nan 8.210 nan 0.000 0.484 331 Y N 5.926 126.441 120.300 0.358 0.000 2.592 331 Y HA 0.514 5.063 4.550 -0.000 0.000 0.354 331 Y C 1.009 177.070 175.900 0.268 0.000 1.063 331 Y CA -0.640 57.628 58.100 0.280 0.000 1.205 331 Y CB 1.267 39.909 38.460 0.304 0.000 1.106 331 Y HN 0.674 nan 8.280 nan 0.000 0.649 332 A N 1.741 124.476 122.820 -0.142 0.000 1.948 332 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 332 A C 1.999 179.337 177.584 -0.409 0.000 1.177 332 A CA 2.146 53.833 52.037 -0.583 0.000 0.636 332 A CB -0.266 18.280 19.000 -0.757 0.000 0.815 332 A HN 0.788 nan 8.150 nan 0.000 0.449 333 E N -0.733 119.176 120.200 -0.484 0.000 2.265 333 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 333 E C 1.931 178.421 176.600 -0.184 0.000 0.996 333 E CA 0.739 56.917 56.400 -0.371 0.000 0.832 333 E CB -0.365 29.043 29.700 -0.486 0.000 0.756 333 E HN 0.595 nan 8.360 nan 0.000 0.491 334 G N 0.914 109.688 108.800 -0.043 0.000 2.448 334 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.219 334 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.219 334 G C 1.462 175.947 174.900 -0.693 0.000 1.127 334 G CA 0.299 45.444 45.100 0.076 0.000 0.766 334 G HN 0.251 nan 8.290 nan 0.000 0.552 335 L N -0.826 119.865 121.223 -0.885 0.000 1.994 335 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 335 L C 2.584 179.185 176.870 -0.448 0.000 1.071 335 L CA 1.819 56.120 54.840 -0.898 0.000 0.745 335 L CB -0.346 41.478 42.059 -0.392 0.000 0.892 335 L HN 0.382 nan 8.230 nan 0.000 0.431 336 Y N 1.040 121.121 120.300 -0.365 0.000 2.128 336 Y HA -0.321 4.228 4.550 -0.000 0.000 0.284 336 Y C 2.253 177.982 175.900 -0.284 0.000 1.154 336 Y CA 2.040 59.992 58.100 -0.246 0.000 1.149 336 Y CB -0.368 37.984 38.460 -0.181 0.000 0.976 336 Y HN 0.313 nan 8.280 nan 0.000 0.505 337 D N 0.237 120.377 120.400 -0.433 0.000 2.123 337 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 337 D C 2.167 177.880 176.300 -0.979 0.000 0.992 337 D CA 1.513 55.162 54.000 -0.584 0.000 0.833 337 D CB -0.597 40.003 40.800 -0.332 0.000 0.954 337 D HN 0.417 nan 8.370 nan 0.000 0.455 338 L N 0.587 121.104 121.223 -1.177 0.000 2.056 338 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 338 L C 2.169 178.802 176.870 -0.395 0.000 1.078 338 L CA 1.333 55.605 54.840 -0.947 0.000 0.749 338 L CB -0.562 41.119 42.059 -0.630 0.000 0.901 338 L HN 0.009 nan 8.230 nan 0.000 0.433 339 L N -0.945 120.067 121.223 -0.353 0.000 2.046 339 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 339 L C 2.748 179.495 176.870 -0.204 0.000 1.077 339 L CA 1.252 55.974 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 -0.281 119.994 120.500 -0.374 0.000 2.081 340 R HA -0.237 4.103 4.340 -0.000 0.000 0.235 340 R C 2.296 178.517 176.300 -0.132 0.000 1.131 340 R CA 1.688 57.590 56.100 -0.332 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 0.454 120.626 120.300 -0.214 0.000 2.114 341 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 341 Y C 2.019 177.932 175.900 0.022 0.000 1.143 341 Y CA 2.565 60.640 58.100 -0.042 0.000 1.135 341 Y CB -0.577 37.910 38.460 0.044 0.000 0.980 341 Y HN 0.105 nan 8.280 nan 0.000 0.499 342 T N 0.691 115.354 114.554 0.182 0.000 2.746 342 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 342 T C 2.085 176.854 174.700 0.116 0.000 1.039 342 T CA 1.397 63.646 62.100 0.249 0.000 1.142 342 T CB -0.779 68.212 68.868 0.205 0.000 0.866 342 T HN 0.506 nan 8.240 nan 0.000 0.444 343 A N 1.985 124.810 122.820 0.008 0.000 1.902 343 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 343 A C 2.116 179.667 177.584 -0.056 0.000 1.181 343 A CA 1.658 53.685 52.037 -0.016 0.000 0.623 343 A CB -0.549 18.428 19.000 -0.037 0.000 0.818 343 A HN 0.354 nan 8.150 nan 0.000 0.443 344 D N -0.481 119.849 120.400 -0.116 0.000 2.084 344 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 344 D C 1.927 178.098 176.300 -0.216 0.000 0.985 344 D CA 1.617 55.528 54.000 -0.149 0.000 0.826 344 D CB -0.314 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 -0.219 119.944 120.400 -0.395 0.000 2.057 345 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 345 K C 1.045 177.334 176.600 -0.518 0.000 1.050 345 K CA 0.955 56.900 56.287 -0.570 0.000 0.935 345 K CB -0.040 31.871 32.500 -0.982 0.000 0.715 345 K HN 0.160 nan 8.250 nan 0.000 0.439 346 Y N -0.069 120.154 120.300 -0.129 0.000 2.583 346 Y HA 0.280 4.830 4.550 -0.000 0.000 0.294 346 Y C 0.869 176.699 175.900 -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 38.678 38.460 -0.735 0.000 1.119 346 Y HN 0.284 nan 8.280 nan 0.000 0.522 347 G N 1.333 110.159 108.800 0.043 0.000 2.198 347 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.257 347 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.257 347 G C 0.229 175.168 174.900 0.065 0.000 1.042 347 G CA 0.208 45.350 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 4.610 4.740 -0.000 0.000 0.258 348 N C -1.014 174.530 175.510 0.057 0.000 1.016 348 N CA 1.325 54.397 53.050 0.036 0.000 0.747 348 N CB -0.217 38.285 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 -0.298 177.041 177.300 0.064 0.000 1.282 349 P CA -0.248 62.918 63.100 0.110 0.000 0.788 349 P CB 0.390 32.200 31.700 0.184 0.000 1.139 350 T N 0.954 115.547 114.554 0.065 0.000 2.888 350 T HA 0.256 4.605 4.350 -0.000 0.000 0.301 350 T C 0.255 174.914 174.700 -0.068 0.000 1.001 350 T CA 0.306 62.379 62.100 -0.045 0.000 1.147 350 T CB -0.456 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 3.477 124.583 121.223 -0.195 0.000 2.362 351 L HA 0.583 4.923 4.340 -0.000 0.000 0.271 351 L C -1.188 175.507 176.870 -0.293 0.000 1.002 351 L CA -1.102 53.669 54.840 -0.114 0.000 0.818 351 L CB 1.570 43.623 42.059 -0.010 0.000 1.298 351 L HN 0.594 nan 8.230 nan 0.000 0.420 352 Y N 2.410 122.743 120.300 0.054 0.000 2.373 352 Y HA 0.408 4.957 4.550 -0.000 0.000 0.336 352 Y C 0.030 175.899 175.900 -0.052 0.000 0.979 352 Y CA -0.672 57.384 58.100 -0.074 0.000 1.080 352 Y CB 1.921 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 4.178 4.170 -0.000 0.000 0.300 353 I C 0.990 177.044 176.117 -0.106 0.000 1.159 353 I CA 0.204 61.532 61.300 0.047 0.000 1.339 353 I CB 0.375 38.457 38.000 0.136 0.000 1.458 353 I HN 0.786 nan 8.210 nan 0.000 0.577 354 T N 1.332 115.831 114.554 -0.091 0.000 3.118 354 T HA 0.117 4.467 4.350 -0.000 0.000 0.260 354 T C 0.555 175.190 174.700 -0.108 0.000 1.139 354 T CA 0.449 62.441 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 0.379 120.514 120.200 -0.108 0.000 2.397 355 E HA 0.499 4.849 4.350 -0.000 0.000 0.293 355 E C -1.732 174.704 176.600 -0.273 0.000 0.930 355 E CA -0.748 55.606 56.400 -0.077 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 1.549 120.130 118.700 -0.197 0.000 2.999 356 N HA 0.511 5.251 4.740 -0.000 0.000 0.244 356 N C -1.474 174.158 175.510 0.204 0.000 1.106 356 N CA -0.121 52.826 53.050 -0.171 0.000 1.018 356 N CB 1.691 40.213 38.487 0.058 0.000 1.600 356 N HN 0.614 nan 8.380 nan 0.000 0.621 357 G N 0.707 109.740 108.800 0.389 0.000 2.550 357 G HA2 0.814 4.774 3.960 -0.000 0.000 0.293 357 G HA3 0.814 4.774 3.960 -0.000 0.000 0.293 357 G C -1.832 173.168 174.900 0.166 0.000 1.402 357 G CA -0.135 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 -1.359 121.318 122.820 -0.239 0.000 2.401 358 A HA 0.645 4.965 4.320 -0.000 0.000 0.310 358 A C -0.413 176.587 177.584 -0.974 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 1.912 nan 8.150 nan 0.000 0.425 359 C N 2.539 120.955 119.300 -1.473 0.000 2.225 359 C HA 0.750 5.210 4.460 -0.000 0.000 0.328 359 C C -1.501 172.853 174.990 -1.060 0.000 1.187 359 C CA -0.403 57.691 59.018 -1.540 0.000 1.665 359 C CB -2.058 24.651 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 4.926 4.550 -0.000 0.000 0.328 360 Y C 0.801 176.617 175.900 -0.140 0.000 0.992 360 Y CA -0.811 57.157 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 2.025 120.758 118.700 0.055 0.000 2.471 361 N HA -0.012 4.728 4.740 -0.000 0.000 0.205 361 N C -0.899 174.657 175.510 0.076 0.000 1.251 361 N CA 0.162 53.241 53.050 0.048 0.000 0.843 361 N CB -0.261 38.243 38.487 0.028 0.000 1.044 361 N HN 0.712 nan 8.380 nan 0.000 0.461 362 D N 0.118 120.565 120.400 0.079 0.000 2.493 362 D HA 0.207 4.847 4.640 -0.000 0.000 0.240 362 D C 1.127 177.468 176.300 0.067 0.000 1.142 362 D CA 0.555 54.585 54.000 0.050 0.000 0.872 362 D CB 0.785 41.599 40.800 0.023 0.000 1.173 362 D HN 0.182 nan 8.370 nan 0.000 0.467 363 G N 0.890 109.697 108.800 0.012 0.000 2.938 363 G HA2 0.515 4.475 3.960 -0.000 0.000 0.258 363 G HA3 0.515 4.475 3.960 -0.000 0.000 0.258 363 G C -0.819 173.946 174.900 -0.225 0.000 1.356 363 G CA -0.764 44.292 45.100 -0.072 0.000 1.052 363 G HN 0.323 nan 8.290 nan 0.000 0.550 364 L N 0.909 121.916 121.223 -0.360 0.000 2.410 364 L HA 0.313 4.653 4.340 -0.000 0.000 0.273 364 L C 0.944 177.717 176.870 -0.160 0.000 1.152 364 L CA 0.367 55.027 54.840 -0.299 0.000 0.855 364 L CB 1.174 43.044 42.059 -0.314 0.000 1.129 364 L HN 0.343 nan 8.230 nan 0.000 0.463 365 S N 2.745 118.363 115.700 -0.136 0.000 2.681 365 S HA 0.362 4.831 4.470 -0.000 0.000 0.270 365 S C 1.402 175.979 174.600 -0.037 0.000 1.209 365 S CA -0.762 57.414 58.200 -0.041 0.000 0.988 365 S CB 0.728 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 4.230 4.340 -0.000 0.000 0.224 366 L C 2.152 179.022 176.870 0.001 0.000 1.149 366 L CA 0.815 55.651 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 0.627 121.043 120.400 0.027 0.000 2.178 367 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 367 D C 1.682 177.982 176.300 0.000 0.000 0.980 367 D CA 1.511 55.545 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 0.391 109.161 108.800 -0.051 0.000 2.195 368 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.224 368 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.224 368 G C 0.427 175.253 174.900 -0.124 0.000 0.990 368 G CA 0.159 45.213 45.100 -0.077 0.000 0.639 368 G HN 0.366 nan 8.290 nan 0.000 0.514 369 R N -0.827 119.562 120.500 -0.185 0.000 2.873 369 R HA 0.752 5.092 4.340 -0.000 0.000 0.264 369 R C -0.772 175.243 176.300 -0.477 0.000 1.026 369 R CA -1.013 54.918 56.100 -0.281 0.000 1.002 369 R CB 1.144 31.298 30.300 -0.244 0.000 1.174 369 R HN 0.090 nan 8.270 nan 0.000 0.488 370 I N 2.356 122.700 120.570 -0.376 0.000 2.330 370 I HA 0.163 4.333 4.170 -0.000 0.000 0.286 370 I C -0.171 175.790 176.117 -0.259 0.000 1.025 370 I CA -0.264 60.855 61.300 -0.302 0.000 1.197 370 I CB 0.830 38.738 38.000 -0.152 0.000 1.358 370 I HN 0.337 nan 8.210 nan 0.000 0.467 371 H N 5.284 124.351 119.070 -0.005 0.000 2.855 371 H HA 0.141 4.697 4.556 -0.000 0.000 0.238 371 H C -0.254 175.056 175.328 -0.030 0.000 1.847 371 H CA -0.393 55.654 56.048 -0.002 0.000 1.368 371 H CB -0.471 29.285 29.762 -0.010 0.000 1.758 371 H HN 0.529 nan 8.280 nan 0.000 0.546 372 D N 1.082 121.509 120.400 0.046 0.000 2.845 372 D HA -0.039 4.601 4.640 -0.000 0.000 0.235 372 D C 1.093 177.347 176.300 -0.078 0.000 1.158 372 D CA -0.343 53.642 54.000 -0.025 0.000 0.990 372 D CB 0.537 41.338 40.800 0.002 0.000 1.094 372 D HN 0.098 nan 8.370 nan 0.000 0.486 373 Q N 0.853 120.604 119.800 -0.082 0.000 2.181 373 Q HA -0.144 4.196 4.340 -0.000 0.000 0.205 373 Q C 1.677 177.556 176.000 -0.201 0.000 0.980 373 Q CA 1.098 56.827 55.803 -0.123 0.000 0.862 373 Q CB -0.023 28.661 28.738 -0.091 0.000 0.905 373 Q HN 0.501 nan 8.270 nan 0.000 0.429 374 R N -0.361 119.948 120.500 -0.319 0.000 2.096 374 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 374 R C 2.346 178.445 176.300 -0.335 0.000 1.127 374 R CA 1.316 57.106 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 -0.023 4.317 4.340 -0.000 0.000 0.229 375 R C 2.079 178.387 176.300 0.012 0.000 1.120 375 R CA 1.149 57.335 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 1.134 121.577 120.570 -0.210 0.000 2.179 376 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 376 I C 1.579 177.367 176.117 -0.549 0.000 1.088 376 I CA 1.350 62.269 61.300 -0.636 0.000 1.357 376 I CB -0.367 37.203 38.000 -0.718 0.000 1.051 376 I HN 0.196 nan 8.210 nan 0.000 0.409 377 D N 0.109 120.362 120.400 -0.245 0.000 2.117 377 D HA -0.241 4.399 4.640 -0.000 0.000 0.197 377 D C 1.914 178.249 176.300 0.058 0.000 0.987 377 D CA 1.437 55.380 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 0.375 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 4.366 4.550 -0.000 0.000 0.284 378 Y C 2.298 178.364 175.900 0.277 0.000 1.143 378 Y CA 1.420 59.661 58.100 0.235 0.000 1.135 378 Y CB -0.489 38.144 38.460 0.289 0.000 0.980 378 Y HN -0.113 nan 8.280 nan 0.000 0.499 379 L N -0.083 121.352 121.223 0.353 0.000 2.012 379 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 379 L C 2.836 179.871 176.870 0.275 0.000 1.073 379 L CA 1.302 56.337 54.840 0.325 0.000 0.748 379 L CB -1.195 41.054 42.059 0.317 0.000 0.891 379 L HN 0.383 nan 8.230 nan 0.000 0.431 380 A N -0.111 122.784 122.820 0.126 0.000 1.883 380 A HA -0.266 4.053 4.320 -0.000 0.000 0.217 380 A C 2.327 179.981 177.584 0.117 0.000 1.186 380 A CA 2.072 54.253 52.037 0.240 0.000 0.624 380 A CB -0.553 18.517 19.000 0.117 0.000 0.822 380 A HN 0.359 nan 8.150 nan 0.000 0.444 381 M N -1.728 117.899 119.600 0.045 0.000 2.108 381 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 381 M C 2.125 178.340 176.300 -0.143 0.000 1.066 381 M CA 1.891 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 -0.210 118.810 119.070 -0.084 0.000 2.428 382 H HA 0.047 4.603 4.556 -0.000 0.000 0.296 382 H C 1.914 177.278 175.328 0.061 0.000 1.062 382 H CA 1.092 57.132 56.048 -0.015 0.000 1.350 382 H CB -0.101 29.667 29.762 0.011 0.000 1.403 382 H HN 0.263 nan 8.280 nan 0.000 0.533 383 L N -0.188 121.143 121.223 0.181 0.000 2.217 383 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 383 L C 1.839 178.825 176.870 0.193 0.000 1.107 383 L CA 0.733 55.703 54.840 0.217 0.000 0.783 383 L CB -0.188 42.026 42.059 0.259 0.000 0.919 383 L HN 0.324 nan 8.230 nan 0.000 0.442 384 I N -0.727 119.825 120.570 -0.029 0.000 2.315 384 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 384 I C 2.501 178.526 176.117 -0.153 0.000 1.117 384 I CA 0.871 62.009 61.300 -0.269 0.000 1.404 384 I CB -0.152 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 0.482 120.222 119.800 -0.100 0.000 2.172 385 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 385 Q C 2.412 178.427 176.000 0.026 0.000 0.964 385 Q CA 1.488 57.247 55.803 -0.074 0.000 0.855 385 Q CB -0.344 28.331 28.738 -0.104 0.000 0.918 385 Q HN 0.525 nan 8.270 nan 0.000 0.444 386 A N 0.508 123.383 122.820 0.093 0.000 1.898 386 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 386 A C 2.377 179.966 177.584 0.009 0.000 1.181 386 A CA 1.854 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 -0.768 114.800 115.700 -0.221 0.000 2.383 387 S HA -0.192 4.278 4.470 -0.000 0.000 0.227 387 S C 2.211 176.665 174.600 -0.244 0.000 1.026 387 S CA 1.471 59.331 58.200 -0.568 0.000 0.981 387 S CB -0.401 62.388 63.200 -0.684 0.000 0.818 387 S HN 0.609 nan 8.310 nan 0.000 0.472 388 R N 0.506 120.927 120.500 -0.131 0.000 2.083 388 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 388 R C 2.374 178.685 176.300 0.019 0.000 1.137 388 R CA 1.489 57.529 56.100 -0.100 0.000 0.951 388 R CB -0.725 29.457 30.300 -0.196 0.000 0.851 388 R HN 0.456 nan 8.270 nan 0.000 0.434 389 A N 1.097 123.994 122.820 0.129 0.000 1.902 389 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 389 A C 2.173 179.806 177.584 0.081 0.000 1.181 389 A CA 1.513 53.665 52.037 0.192 0.000 0.623 389 A CB -0.506 18.580 19.000 0.143 0.000 0.818 389 A HN 0.387 nan 8.150 nan 0.000 0.443 390 I N -0.430 120.149 120.570 0.016 0.000 2.226 390 I HA -0.197 3.972 4.170 -0.000 0.000 0.245 390 I C 2.300 178.406 176.117 -0.019 0.000 1.100 390 I CA 1.177 62.473 61.300 -0.007 0.000 1.374 390 I CB -0.366 37.588 38.000 -0.077 0.000 1.057 390 I HN 0.297 nan 8.210 nan 0.000 0.413 391 E N 0.306 120.478 120.200 -0.046 0.000 2.204 391 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 391 E C 1.016 177.617 176.600 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 -0.606 119.819 120.400 0.042 0.000 2.325 392 D HA 0.078 4.718 4.640 -0.000 0.000 0.234 392 D C 0.924 177.257 176.300 0.056 0.000 1.122 392 D CA 0.540 54.588 54.000 0.079 0.000 0.850 392 D CB -0.134 40.791 40.800 0.209 0.000 0.921 392 D HN 0.219 nan 8.370 nan 0.000 0.513 393 G N 0.403 109.223 108.800 0.034 0.000 2.184 393 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.264 393 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.264 393 G C 0.467 175.382 174.900 0.025 0.000 0.975 393 G CA 0.264 45.380 45.100 0.026 0.000 0.642 393 G HN 0.425 nan 8.290 nan 0.000 0.536 394 I N 0.905 121.492 120.570 0.028 0.000 2.529 394 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 394 I C 0.413 176.549 176.117 0.032 0.000 1.082 394 I CA -0.566 60.745 61.300 0.018 0.000 1.406 394 I CB 0.606 38.609 38.000 0.004 0.000 1.405 394 I HN -0.065 nan 8.210 nan 0.000 0.548 395 N N 5.947 124.660 118.700 0.022 0.000 3.193 395 N HA 0.095 4.835 4.740 -0.000 0.000 0.312 395 N C -0.590 174.921 175.510 0.002 0.000 1.261 395 N CA -0.150 52.910 53.050 0.017 0.000 1.208 395 N CB -0.092 38.399 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 4.528 4.340 -0.000 0.000 0.287 396 L C 0.989 177.952 176.870 0.156 0.000 1.073 396 L CA 0.191 55.095 54.840 0.107 0.000 0.822 396 L CB 0.696 42.890 42.059 0.226 0.000 1.186 396 L HN -0.075 nan 8.230 nan 0.000 0.436 397 K N 3.760 124.101 120.400 -0.098 0.000 2.353 397 K HA 0.489 4.808 4.320 -0.000 0.000 0.195 397 K C 0.406 176.763 176.600 -0.406 0.000 1.031 397 K CA 0.404 56.605 56.287 -0.145 0.000 1.079 397 K CB 0.800 33.145 32.500 -0.257 0.000 0.857 397 K HN 0.735 nan 8.250 nan 0.000 0.535 398 G N 0.095 108.595 108.800 -0.500 0.000 2.547 398 G HA2 0.382 4.342 3.960 -0.000 0.000 0.291 398 G HA3 0.382 4.342 3.960 -0.000 0.000 0.291 398 G C -2.321 172.355 174.900 -0.373 0.000 1.471 398 G CA -0.642 43.928 45.100 -0.884 0.000 0.798 398 G HN 0.004 nan 8.290 nan 0.000 0.504 399 Y N 0.366 120.374 120.300 -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 -1.157 56.934 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 6.265 125.623 119.600 -0.403 0.000 2.035 400 M HA 0.239 4.719 4.480 -0.000 0.000 0.286 400 M C -1.000 175.072 176.300 -0.380 0.000 0.907 400 M CA -0.817 54.353 55.300 -0.217 0.000 0.935 400 M CB 1.491 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 3.224 123.269 120.200 -0.259 0.000 2.384 401 E HA -0.004 4.346 4.350 -0.000 0.000 0.266 401 E C -0.858 175.793 176.600 0.085 0.000 1.012 401 E CA -0.288 56.029 56.400 -0.139 0.000 0.901 401 E CB 0.885 30.549 29.700 -0.061 0.000 0.967 401 E HN 0.672 nan 8.360 nan 0.000 0.435 402 W N 4.751 126.064 121.300 0.022 0.000 2.303 402 W HA 0.212 4.872 4.660 -0.000 0.000 0.318 402 W C -0.532 176.089 176.519 0.170 0.000 1.362 402 W CA 0.339 57.756 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 4.263 119.283 115.700 -1.134 0.000 3.131 403 S HA -0.283 4.187 4.470 -0.000 0.000 0.767 403 S C 0.281 174.682 174.600 -0.332 0.000 0.744 403 S CA 0.186 57.769 58.200 -1.028 0.000 1.466 403 S CB -0.788 61.809 63.200 -1.005 0.000 1.035 403 S HN 0.754 nan 8.310 nan 0.000 0.730 404 L N 6.286 127.391 121.223 -0.196 0.000 2.093 404 L HA 0.321 4.661 4.340 -0.000 0.000 0.208 404 L C 0.904 177.768 176.870 -0.010 0.000 1.085 404 L CA 2.351 57.190 54.840 -0.001 0.000 0.755 404 L CB -0.205 41.891 42.059 0.063 0.000 0.904 404 L HN 0.820 nan 8.230 nan 0.000 0.435 405 M N -2.352 117.198 119.600 -0.084 0.000 2.593 405 M HA 0.456 4.936 4.480 -0.000 0.000 0.290 405 M C -1.265 174.986 176.300 -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 2.913 123.273 120.400 -0.067 0.000 2.472 406 D HA 0.274 4.914 4.640 -0.000 0.000 0.237 406 D C -0.667 175.727 176.300 0.157 0.000 1.141 406 D CA 0.754 54.771 54.000 0.027 0.000 0.875 406 D CB 0.397 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 -0.289 118.544 118.700 0.220 0.000 3.278 407 N HA 0.281 5.021 4.740 -0.000 0.000 0.307 407 N C -1.213 174.367 175.510 0.117 0.000 1.551 407 N CA -0.926 52.260 53.050 0.227 0.000 0.794 407 N CB 0.092 38.585 38.487 0.010 0.000 1.770 407 N HN 0.218 nan 8.380 nan 0.000 0.612 408 F N 0.914 120.704 119.950 -0.266 0.000 2.490 408 F HA 0.243 4.770 4.527 -0.000 0.000 0.357 408 F C 0.702 176.061 175.800 -0.736 0.000 1.166 408 F CA -0.383 57.126 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 0.579 nan 8.300 nan 0.000 0.576 409 E N 7.147 126.805 120.200 -0.903 0.000 2.515 409 E HA 0.140 4.490 4.350 -0.000 0.000 0.315 409 E C -0.131 176.055 176.600 -0.690 0.000 1.523 409 E CA 0.088 56.110 56.400 -0.630 0.000 1.704 409 E CB -0.593 29.006 29.700 -0.169 0.000 1.395 409 E HN 0.711 nan 8.360 nan 0.000 0.490 410 W N 0.583 121.282 121.300 -1.002 0.000 2.259 410 W HA -0.477 4.182 4.660 -0.000 0.000 0.293 410 W C 1.895 178.134 176.519 -0.467 0.000 1.351 410 W CA 1.108 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 -0.101 122.956 122.820 0.395 0.000 2.070 411 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 411 A C 1.632 179.310 177.584 0.155 0.000 1.159 411 A CA 1.992 54.283 52.037 0.424 0.000 0.656 411 A CB -0.591 18.747 19.000 0.563 0.000 0.800 411 A HN 0.495 nan 8.150 nan 0.000 0.453 412 E N -0.637 119.585 120.200 0.037 0.000 2.427 412 E HA 0.206 4.555 4.350 -0.000 0.000 0.196 412 E C 1.443 177.946 176.600 -0.162 0.000 1.028 412 E CA 0.656 57.042 56.400 -0.024 0.000 0.864 412 E CB -0.469 29.234 29.700 0.005 0.000 0.813 412 E HN 0.680 nan 8.360 nan 0.000 0.514 413 G N 1.010 109.562 108.800 -0.413 0.000 2.539 413 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.256 413 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.256 413 G C 0.310 174.818 174.900 -0.654 0.000 1.233 413 G CA 0.255 45.038 45.100 -0.528 0.000 0.936 413 G HN 0.272 nan 8.290 nan 0.000 0.571 414 Y N 2.005 122.166 120.300 -0.231 0.000 2.482 414 Y HA 0.328 4.877 4.550 -0.000 0.000 0.270 414 Y C 2.805 178.640 175.900 -0.109 0.000 1.152 414 Y CA 1.172 59.065 58.100 -0.345 0.000 1.292 414 Y CB -0.118 37.878 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 3.806 3.960 -0.000 0.000 0.220 415 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 415 G C 0.880 175.809 174.900 0.048 0.000 1.130 415 G CA 0.495 45.635 45.100 0.066 0.000 0.760 415 G HN 0.033 nan 8.290 nan 0.000 0.557 416 M N 1.118 120.730 119.600 0.019 0.000 2.108 416 M HA 0.388 4.868 4.480 -0.000 0.000 0.354 416 M C -0.294 176.050 176.300 0.074 0.000 1.229 416 M CA -0.156 55.141 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 2.340 122.835 120.500 -0.008 0.000 2.255 417 R HA 0.395 4.735 4.340 -0.000 0.000 0.326 417 R C -0.252 176.011 176.300 -0.061 0.000 0.986 417 R CA -0.173 55.954 56.100 0.044 0.000 0.847 417 R CB 1.026 31.345 30.300 0.032 0.000 1.111 417 R HN 0.560 nan 8.270 nan 0.000 0.452 418 F N 0.179 120.113 119.950 -0.025 0.000 2.706 418 F HA 0.252 4.778 4.527 -0.000 0.000 0.308 418 F C 1.533 177.296 175.800 -0.062 0.000 1.095 418 F CA -0.279 57.711 58.000 -0.016 0.000 1.244 418 F CB 0.926 39.990 39.000 0.107 0.000 1.063 418 F HN 0.617 nan 8.300 nan 0.000 0.582 419 G N 0.047 108.895 108.800 0.079 0.000 2.537 419 G HA2 0.361 4.321 3.960 -0.000 0.000 0.273 419 G HA3 0.361 4.321 3.960 -0.000 0.000 0.273 419 G C 0.730 175.662 174.900 0.054 0.000 1.189 419 G CA -0.430 44.676 45.100 0.009 0.000 0.881 419 G HN 0.170 nan 8.290 nan 0.000 0.535 420 L N -0.207 121.065 121.223 0.082 0.000 2.375 420 L HA 0.142 4.482 4.340 -0.000 0.000 0.215 420 L C 0.267 177.211 176.870 0.123 0.000 1.108 420 L CA 0.303 55.242 54.840 0.165 0.000 0.830 420 L CB 0.069 42.295 42.059 0.279 0.000 0.959 420 L HN 0.103 nan 8.230 nan 0.000 0.457 421 V N -0.230 119.704 119.914 0.033 0.000 2.409 421 V HA 0.210 4.330 4.120 -0.000 0.000 0.291 421 V C -0.119 175.933 176.094 -0.070 0.000 1.020 421 V CA -0.820 61.428 62.300 -0.087 0.000 0.848 421 V CB 1.399 33.133 31.823 -0.149 0.000 0.990 421 V HN 0.126 nan 8.190 nan 0.000 0.430 422 H N 4.568 123.547 119.070 -0.152 0.000 2.722 422 H HA 0.428 4.984 4.556 -0.000 0.000 0.328 422 H C -1.223 173.975 175.328 -0.217 0.000 1.067 422 H CA 0.052 56.005 56.048 -0.159 0.000 1.447 422 H CB 1.546 31.221 29.762 -0.144 0.000 1.469 422 H HN 0.405 nan 8.280 nan 0.000 0.544 423 V N 6.603 126.055 119.914 -0.771 0.000 2.444 423 V HA 0.032 4.151 4.120 -0.000 0.000 0.294 423 V C 0.250 175.741 176.094 -1.004 0.000 1.022 423 V CA -0.919 60.970 62.300 -0.685 0.000 0.850 423 V CB 1.567 33.025 31.823 -0.608 0.000 0.992 423 V HN 0.779 nan 8.190 nan 0.000 0.426 424 D N 3.813 123.913 120.400 -0.501 0.000 2.365 424 D HA 0.135 4.775 4.640 -0.000 0.000 0.237 424 D C 0.380 176.459 176.300 -0.369 0.000 1.190 424 D CA -0.184 53.619 54.000 -0.327 0.000 0.867 424 D CB 0.978 41.749 40.800 -0.048 0.000 1.050 424 D HN 0.536 nan 8.370 nan 0.000 0.491 425 Y N 1.950 122.144 120.300 -0.176 0.000 2.483 425 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 425 Y C 1.930 177.722 175.900 -0.179 0.000 1.143 425 Y CA 0.541 58.490 58.100 -0.253 0.000 1.289 425 Y CB 0.049 38.256 38.460 -0.421 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 4.568 4.640 -0.000 0.000 0.205 426 D C 2.035 178.324 176.300 -0.019 0.000 0.962 426 D CA 1.895 55.893 54.000 -0.004 0.000 0.849 426 D CB -0.272 40.532 40.800 0.007 0.000 0.978 426 D HN 0.437 nan 8.370 nan 0.000 0.488 427 T N -2.044 112.489 114.554 -0.035 0.000 3.023 427 T HA 0.197 4.546 4.350 -0.000 0.000 0.253 427 T C 1.386 176.056 174.700 -0.049 0.000 1.038 427 T CA -0.197 61.882 62.100 -0.035 0.000 0.962 427 T CB 0.215 69.064 68.868 -0.032 0.000 1.018 427 T HN 0.114 nan 8.240 nan 0.000 0.521 428 L N 0.304 121.481 121.223 -0.076 0.000 4.367 428 L HA -0.147 4.193 4.340 -0.000 0.000 0.424 428 L C -0.083 176.731 176.870 -0.093 0.000 1.152 428 L CA -0.214 54.572 54.840 -0.090 0.000 0.974 428 L CB -2.119 39.912 42.059 -0.047 0.000 2.012 428 L HN 0.265 nan 8.230 nan 0.000 0.922 429 V N 0.854 120.715 119.914 -0.088 0.000 2.555 429 V HA 0.193 4.312 4.120 -0.000 0.000 0.286 429 V C 1.033 177.076 176.094 -0.086 0.000 1.044 429 V CA 0.038 62.294 62.300 -0.072 0.000 1.026 429 V CB 1.360 33.153 31.823 -0.050 0.000 0.981 429 V HN 0.186 nan 8.190 nan 0.000 0.480 430 R N 3.003 123.450 120.500 -0.089 0.000 2.338 430 R HA 0.622 4.962 4.340 -0.000 0.000 0.317 430 R C -0.709 175.528 176.300 -0.105 0.000 0.968 430 R CA -0.425 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 4.394 118.896 114.554 -0.088 0.000 2.847 431 T HA 0.283 4.633 4.350 -0.000 0.000 0.291 431 T C -2.585 172.002 174.700 -0.188 0.000 0.998 431 T CA -1.776 60.253 62.100 -0.119 0.000 0.967 431 T CB 1.973 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 0.187 nan 4.420 nan 0.000 0.267 432 P C -0.018 177.088 177.300 -0.324 0.000 1.205 432 P CA -0.223 62.518 63.100 -0.598 0.000 0.765 432 P CB 0.563 31.589 31.700 -1.123 0.000 0.828 433 K N 2.151 122.445 120.400 -0.177 0.000 2.155 433 K HA 0.117 4.437 4.320 -0.000 0.000 0.237 433 K C 0.819 177.445 176.600 0.043 0.000 1.040 433 K CA -0.454 55.812 56.287 -0.035 0.000 0.912 433 K CB 0.239 32.758 32.500 0.032 0.000 1.137 433 K HN 0.305 nan 8.250 nan 0.000 0.498 434 D N 0.284 120.771 120.400 0.145 0.000 2.178 434 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 434 D C 1.860 178.345 176.300 0.309 0.000 0.980 434 D CA 1.446 55.623 54.000 0.294 0.000 0.842 434 D CB -0.210 40.739 40.800 0.248 0.000 0.948 434 D HN 0.515 nan 8.370 nan 0.000 0.472 435 S N -0.232 115.604 115.700 0.226 0.000 2.399 435 S HA -0.187 4.283 4.470 -0.000 0.000 0.231 435 S C 1.998 176.823 174.600 0.375 0.000 1.022 435 S CA 0.359 58.731 58.200 0.287 0.000 0.983 435 S CB -0.803 62.509 63.200 0.186 0.000 0.803 435 S HN 0.309 nan 8.310 nan 0.000 0.480 436 F N 2.086 122.074 119.950 0.065 0.000 2.051 436 F HA -0.104 4.422 4.527 -0.000 0.000 0.296 436 F C 2.118 177.919 175.800 0.001 0.000 1.122 436 F CA 1.435 59.411 58.000 -0.039 0.000 1.201 436 F CB -0.564 38.237 39.000 -0.331 0.000 0.978 436 F HN 0.099 nan 8.300 nan 0.000 0.472 437 Y N -1.401 119.129 120.300 0.384 0.000 2.274 437 Y HA -0.216 4.333 4.550 -0.000 0.000 0.290 437 Y C 2.130 178.094 175.900 0.107 0.000 1.145 437 Y CA 1.317 59.539 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 -0.547 120.856 121.300 0.172 0.000 2.378 438 W HA -0.282 4.378 4.660 -0.000 0.000 0.313 438 W C 2.362 178.899 176.519 0.030 0.000 1.197 438 W CA 1.750 59.150 57.345 0.091 0.000 1.304 438 W CB -1.061 28.467 29.460 0.114 0.000 1.148 438 W HN 0.120 nan 8.180 nan 0.000 0.494 439 Y N 2.083 122.360 120.300 -0.037 0.000 2.207 439 Y HA -0.253 4.297 4.550 -0.000 0.000 0.287 439 Y C 2.575 178.158 175.900 -0.528 0.000 1.156 439 Y CA 2.474 60.358 58.100 -0.359 0.000 1.182 439 Y CB -0.993 37.448 38.460 -0.031 0.000 0.979 439 Y HN 0.106 nan 8.280 nan 0.000 0.521 440 K N -0.573 119.557 120.400 -0.451 0.000 2.032 440 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 440 K C 2.327 178.612 176.600 -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 31.531 32.500 -0.350 0.000 0.712 440 K HN 0.411 nan 8.250 nan 0.000 0.441 441 G N 0.409 108.931 108.800 -0.464 0.000 2.408 441 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 441 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 441 G C 1.480 175.961 174.900 -0.698 0.000 1.150 441 G CA 0.838 45.644 45.100 -0.491 0.000 0.776 441 G HN 0.213 nan 8.290 nan 0.000 0.542 442 V N 1.241 120.607 119.914 -0.913 0.000 2.343 442 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 442 V C 2.777 178.166 176.094 -1.174 0.000 1.051 442 V CA 1.483 63.163 62.300 -1.033 0.000 1.036 442 V CB -0.379 30.739 31.823 -1.174 0.000 0.654 442 V HN 0.397 nan 8.190 nan 0.000 0.451 443 I N -0.051 119.732 120.570 -1.312 0.000 2.226 443 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 443 I C 2.721 178.395 176.117 -0.738 0.000 1.100 443 I CA 1.793 62.276 61.300 -1.361 0.000 1.374 443 I CB -0.474 36.888 38.000 -1.063 0.000 1.057 443 I HN 0.335 nan 8.210 nan 0.000 0.413 444 S N 0.727 116.082 115.700 -0.576 0.000 2.356 444 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 444 S C 2.220 176.619 174.600 -0.336 0.000 1.032 444 S CA 1.380 59.361 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 -0.287 119.904 120.500 -0.515 0.000 2.066 445 R HA 0.084 4.424 4.340 -0.000 0.000 0.232 445 R C 1.907 177.970 176.300 -0.395 0.000 1.131 445 R CA 0.941 56.650 56.100 -0.652 0.000 0.955 445 R CB -0.449 29.027 30.300 -1.373 0.000 0.851 445 R HN 0.599 nan 8.270 nan 0.000 0.432 446 G N -0.762 107.844 108.800 -0.324 0.000 2.175 446 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 446 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 446 G C -0.177 174.966 174.900 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 -2.066 119.318 121.300 0.140 0.000 3.039 447 W HA 0.820 5.479 4.660 -0.000 0.000 0.354 447 W C -1.734 174.868 176.519 0.138 0.000 1.206 447 W CA -1.751 55.726 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 2.382 123.945 121.223 0.567 0.000 2.439 448 L HA 0.349 4.689 4.340 -0.000 0.000 0.270 448 L C -1.127 176.058 176.870 0.525 0.000 0.972 448 L CA -0.259 54.824 54.840 0.404 0.000 0.836 448 L CB 1.486 43.791 42.059 0.409 0.000 1.255 448 L HN 0.413 nan 8.230 nan 0.000 0.404 449 D N 5.091 125.758 120.400 0.445 0.000 2.500 449 D HA 0.383 5.022 4.640 -0.000 0.000 0.219 449 D C -0.980 175.500 176.300 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 41.351 40.800 0.411 0.000 1.022 449 D HN 0.352 nan 8.370 nan 0.000 0.518 450 L N 0.000 121.423 121.223 0.333 0.000 2.949 450 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 450 L CA 0.000 55.023 54.840 0.305 0.000 0.813 450 L CB 0.000 42.261 42.059 0.336 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502