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 1dnk_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKIAAFNIRT FGETKMSNAT LASYIVRIVR RYDIVLIQEV RDSHLVAVGK DATA SEQUENCE LLDYLNQDDP NTYHYVVSEP LGRNSYKERY LFLFRPNKVS VLDTYQYXXX DATA SEQUENCE XXXXXXXSFS REPAVVKFSS HSTKVKEFAI VALHSAPSDA VAEINSLYDV DATA SEQUENCE YLDVQQKWHL NDVMLMGDFN ADcSYVTSSQ WSSIRLRTSS TFQWLIPDSA DATA SEQUENCE DTTATSTNcA YDRIVVAGSL LQSSVVPGSA APFDFQAAYG LSNEMALAIS DATA SEQUENCE DHYPVEVTLT 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.885 176.870 0.024 0.000 1.165 1 L CA 0.000 54.852 54.840 0.020 0.000 0.813 1 L CB 0.000 42.071 42.059 0.019 0.000 0.961 2 K N 4.787 125.227 120.400 0.066 0.000 2.213 2 K HA 0.814 5.136 4.320 0.003 0.000 0.270 2 K C -1.171 175.499 176.600 0.117 0.000 1.002 2 K CA -0.254 56.104 56.287 0.117 0.000 0.868 2 K CB 1.008 33.642 32.500 0.223 0.000 1.093 2 K HN 0.584 nan 8.250 nan 0.000 0.454 3 I N 2.707 123.280 120.570 0.005 0.000 2.569 3 I HA 0.620 4.792 4.170 0.003 0.000 0.296 3 I C -0.645 175.287 176.117 -0.309 0.000 1.028 3 I CA -0.980 60.266 61.300 -0.089 0.000 1.082 3 I CB 2.176 40.152 38.000 -0.041 0.000 1.264 3 I HN 0.641 nan 8.210 nan 0.000 0.429 4 A N 3.938 126.481 122.820 -0.462 0.000 2.515 4 A HA 0.933 5.254 4.320 0.003 0.000 0.298 4 A C -1.239 176.182 177.584 -0.270 0.000 1.059 4 A CA -0.651 51.031 52.037 -0.593 0.000 0.698 4 A CB 1.827 19.941 19.000 -1.477 0.000 1.289 4 A HN 0.801 nan 8.150 nan 0.000 0.404 5 A N 1.151 123.871 122.820 -0.166 0.000 2.318 5 A HA 0.752 5.074 4.320 0.003 0.000 0.317 5 A C -1.435 176.191 177.584 0.070 0.000 1.159 5 A CA -0.348 51.650 52.037 -0.065 0.000 0.799 5 A CB 0.618 19.572 19.000 -0.076 0.000 1.194 5 A HN 1.423 nan 8.150 nan 0.000 0.479 6 F N 3.752 123.642 119.950 -0.099 0.000 2.536 6 F HA 0.407 4.936 4.527 0.003 0.000 0.322 6 F C -0.665 175.087 175.800 -0.079 0.000 1.144 6 F CA -1.746 56.235 58.000 -0.031 0.000 0.924 6 F CB 1.720 40.726 39.000 0.011 0.000 1.181 6 F HN 0.589 nan 8.300 nan 0.000 0.438 7 N N 7.241 126.024 118.700 0.139 0.000 2.420 7 N HA 0.257 4.999 4.740 0.003 0.000 0.249 7 N C -0.984 174.334 175.510 -0.320 0.000 1.033 7 N CA -0.048 52.856 53.050 -0.243 0.000 0.944 7 N CB 0.487 38.657 38.487 -0.530 0.000 1.113 7 N HN 0.645 nan 8.380 nan 0.000 0.502 8 I N 3.312 123.593 120.570 -0.482 0.000 2.306 8 I HA 0.210 4.382 4.170 0.003 0.000 0.288 8 I C 1.032 177.067 176.117 -0.138 0.000 1.036 8 I CA -0.801 60.220 61.300 -0.464 0.000 1.221 8 I CB 0.730 38.367 38.000 -0.605 0.000 1.385 8 I HN 0.313 nan 8.210 nan 0.000 0.472 9 R N 5.510 125.997 120.500 -0.021 0.000 2.485 9 R HA -0.059 4.282 4.340 0.003 0.000 0.304 9 R C 0.188 176.516 176.300 0.047 0.000 0.934 9 R CA 0.655 56.785 56.100 0.049 0.000 1.102 9 R CB 0.020 30.381 30.300 0.102 0.000 0.906 9 R HN 0.804 nan 8.270 nan 0.000 0.407 10 T N 3.836 118.429 114.554 0.064 0.000 3.473 10 T HA -0.283 4.068 4.350 0.003 0.000 0.403 10 T C 0.040 174.781 174.700 0.067 0.000 0.768 10 T CA 0.958 63.100 62.100 0.070 0.000 2.009 10 T CB -1.608 67.298 68.868 0.063 0.000 1.715 10 T HN 0.519 nan 8.240 nan 0.000 0.666 11 F N 1.827 121.720 119.950 -0.095 0.000 2.578 11 F HA 0.480 5.008 4.527 0.002 0.000 0.376 11 F C 0.861 176.612 175.800 -0.080 0.000 1.085 11 F CA 0.711 58.647 58.000 -0.106 0.000 1.260 11 F CB 0.037 38.945 39.000 -0.153 0.000 1.095 11 F HN 0.489 nan 8.300 nan 0.000 0.573 12 G N 4.675 113.226 108.800 -0.415 0.000 2.554 12 G HA2 0.157 4.119 3.960 0.003 0.000 0.306 12 G HA3 0.157 4.119 3.960 0.003 0.000 0.306 12 G C -0.227 174.463 174.900 -0.350 0.000 1.320 12 G CA -0.441 44.507 45.100 -0.252 0.000 0.800 12 G HN 0.506 nan 8.290 nan 0.000 0.481 13 E N -0.770 119.322 120.200 -0.181 0.000 2.110 13 E HA -0.072 4.279 4.350 0.003 0.000 0.193 13 E C 2.525 179.046 176.600 -0.131 0.000 0.988 13 E CA 2.017 58.334 56.400 -0.138 0.000 0.804 13 E CB 0.014 29.679 29.700 -0.059 0.000 0.745 13 E HN 0.437 nan 8.360 nan 0.000 0.458 14 T N 0.580 115.065 114.554 -0.114 0.000 2.737 14 T HA -0.174 4.178 4.350 0.003 0.000 0.265 14 T C 1.825 176.461 174.700 -0.106 0.000 1.038 14 T CA 1.399 63.448 62.100 -0.084 0.000 1.144 14 T CB -0.135 68.700 68.868 -0.056 0.000 0.866 14 T HN 0.093 nan 8.240 nan 0.000 0.434 15 K N 0.416 120.720 120.400 -0.159 0.000 2.057 15 K HA -0.007 4.314 4.320 0.003 0.000 0.206 15 K C 2.212 178.692 176.600 -0.199 0.000 1.050 15 K CA 1.065 57.250 56.287 -0.170 0.000 0.935 15 K CB -0.102 32.279 32.500 -0.197 0.000 0.715 15 K HN 0.106 nan 8.250 nan 0.000 0.439 16 M N 0.806 120.230 119.600 -0.294 0.000 2.476 16 M HA -0.044 4.437 4.480 0.003 0.000 0.262 16 M C 1.978 178.231 176.300 -0.079 0.000 1.079 16 M CA 1.093 56.257 55.300 -0.226 0.000 1.104 16 M CB -0.461 31.954 32.600 -0.308 0.000 1.409 16 M HN 0.093 nan 8.290 nan 0.000 0.467 17 S N 1.026 116.682 115.700 -0.073 0.000 2.383 17 S HA -0.061 4.410 4.470 0.003 0.000 0.227 17 S C 1.133 175.724 174.600 -0.014 0.000 1.026 17 S CA 0.548 58.729 58.200 -0.031 0.000 0.981 17 S CB -0.322 62.854 63.200 -0.040 0.000 0.818 17 S HN 0.495 nan 8.310 nan 0.000 0.472 18 N N 1.689 120.371 118.700 -0.029 0.000 2.402 18 N HA 0.226 4.967 4.740 0.003 0.000 0.252 18 N C 0.704 176.200 175.510 -0.023 0.000 1.118 18 N CA 0.246 53.286 53.050 -0.018 0.000 0.945 18 N CB 1.089 39.565 38.487 -0.018 0.000 1.147 18 N HN 0.160 nan 8.380 nan 0.000 0.495 19 A N 3.389 126.205 122.820 -0.007 0.000 2.084 19 A HA -0.155 4.167 4.320 0.003 0.000 0.221 19 A C 1.927 179.462 177.584 -0.081 0.000 1.161 19 A CA 1.808 53.839 52.037 -0.011 0.000 0.653 19 A CB -0.402 18.611 19.000 0.022 0.000 0.802 19 A HN 0.696 nan 8.150 nan 0.000 0.457 20 T N -0.188 114.328 114.554 -0.063 0.000 2.735 20 T HA -0.016 4.336 4.350 0.003 0.000 0.256 20 T C 1.738 176.402 174.700 -0.060 0.000 1.042 20 T CA 1.236 63.287 62.100 -0.082 0.000 1.147 20 T CB -0.286 68.585 68.868 0.005 0.000 0.865 20 T HN 0.217 nan 8.240 nan 0.000 0.421 21 L N 1.603 122.834 121.223 0.012 0.000 2.012 21 L HA -0.017 4.325 4.340 0.003 0.000 0.210 21 L C 2.847 179.692 176.870 -0.042 0.000 1.073 21 L CA 1.746 56.615 54.840 0.049 0.000 0.748 21 L CB -1.518 40.554 42.059 0.022 0.000 0.891 21 L HN 0.261 nan 8.230 nan 0.000 0.431 22 A N -1.732 121.003 122.820 -0.142 0.000 1.940 22 A HA -0.265 4.057 4.320 0.003 0.000 0.219 22 A C 2.628 179.975 177.584 -0.395 0.000 1.176 22 A CA 2.060 53.920 52.037 -0.295 0.000 0.631 22 A CB -0.901 17.858 19.000 -0.403 0.000 0.814 22 A HN 0.447 nan 8.150 nan 0.000 0.446 23 S N -1.759 113.721 115.700 -0.366 0.000 2.359 23 S HA -0.184 4.287 4.470 0.003 0.000 0.224 23 S C 1.936 176.315 174.600 -0.368 0.000 1.035 23 S CA 1.741 59.689 58.200 -0.419 0.000 1.018 23 S CB -0.518 62.394 63.200 -0.480 0.000 0.876 23 S HN 0.582 nan 8.310 nan 0.000 0.448 24 Y N 1.716 121.923 120.300 -0.154 0.000 2.109 24 Y HA 0.056 4.607 4.550 0.003 0.000 0.285 24 Y C 2.332 178.194 175.900 -0.063 0.000 1.131 24 Y CA 0.826 58.851 58.100 -0.125 0.000 1.121 24 Y CB -0.845 37.578 38.460 -0.061 0.000 0.987 24 Y HN 0.234 nan 8.280 nan 0.000 0.495 25 I N -0.931 119.699 120.570 0.100 0.000 2.113 25 I HA -0.368 3.804 4.170 0.003 0.000 0.242 25 I C 2.251 178.401 176.117 0.055 0.000 1.064 25 I CA 1.617 62.980 61.300 0.105 0.000 1.320 25 I CB -0.810 37.228 38.000 0.063 0.000 1.028 25 I HN 0.043 nan 8.210 nan 0.000 0.406 26 V N 0.715 120.584 119.914 -0.075 0.000 2.332 26 V HA -0.317 3.805 4.120 0.003 0.000 0.248 26 V C 2.637 178.698 176.094 -0.055 0.000 1.055 26 V CA 2.266 64.499 62.300 -0.111 0.000 1.038 26 V CB -0.777 30.899 31.823 -0.246 0.000 0.651 26 V HN 0.426 nan 8.190 nan 0.000 0.450 27 R N -0.111 120.363 120.500 -0.043 0.000 2.092 27 R HA -0.088 4.253 4.340 0.003 0.000 0.231 27 R C 2.162 178.488 176.300 0.043 0.000 1.119 27 R CA 1.626 57.715 56.100 -0.019 0.000 0.970 27 R CB -0.309 29.943 30.300 -0.080 0.000 0.864 27 R HN 0.490 nan 8.270 nan 0.000 0.440 28 I N -0.185 120.461 120.570 0.127 0.000 2.163 28 I HA -0.245 3.926 4.170 0.003 0.000 0.240 28 I C 2.122 178.247 176.117 0.015 0.000 1.081 28 I CA 0.990 62.366 61.300 0.126 0.000 1.353 28 I CB -0.229 37.924 38.000 0.256 0.000 1.054 28 I HN 0.027 nan 8.210 nan 0.000 0.407 29 V N 0.926 120.898 119.914 0.096 0.000 2.392 29 V HA -0.274 3.848 4.120 0.003 0.000 0.249 29 V C 2.426 178.552 176.094 0.053 0.000 1.059 29 V CA 1.785 64.150 62.300 0.107 0.000 1.051 29 V CB -0.787 31.023 31.823 -0.022 0.000 0.658 29 V HN 0.375 nan 8.190 nan 0.000 0.455 30 R N -0.538 119.954 120.500 -0.013 0.000 2.328 30 R HA -0.040 4.301 4.340 0.003 0.000 0.207 30 R C 2.341 178.597 176.300 -0.073 0.000 1.056 30 R CA 0.587 56.721 56.100 0.056 0.000 1.016 30 R CB -0.210 30.113 30.300 0.038 0.000 0.872 30 R HN 0.512 nan 8.270 nan 0.000 0.471 31 R N -0.681 119.602 120.500 -0.362 0.000 2.153 31 R HA -0.028 4.314 4.340 0.003 0.000 0.218 31 R C -0.004 175.945 176.300 -0.584 0.000 1.072 31 R CA 0.880 56.581 56.100 -0.666 0.000 0.990 31 R CB 0.137 29.644 30.300 -1.322 0.000 0.889 31 R HN 0.069 nan 8.270 nan 0.000 0.452 32 Y N -0.324 120.003 120.300 0.044 0.000 2.496 32 Y HA 0.179 4.732 4.550 0.005 0.000 0.331 32 Y C 0.976 176.958 175.900 0.137 0.000 1.140 32 Y CA -1.404 56.738 58.100 0.071 0.000 1.166 32 Y CB 0.838 39.336 38.460 0.063 0.000 1.249 32 Y HN -0.194 nan 8.280 nan 0.000 0.479 33 D N 0.653 121.211 120.400 0.264 0.000 2.277 33 D HA 0.180 4.821 4.640 0.003 0.000 0.209 33 D C -0.077 176.331 176.300 0.180 0.000 0.970 33 D CA 1.290 55.373 54.000 0.138 0.000 0.874 33 D CB 0.857 41.699 40.800 0.070 0.000 0.982 33 D HN 0.355 nan 8.370 nan 0.000 0.504 34 I N 0.775 121.463 120.570 0.196 0.000 2.607 34 I HA 0.236 4.407 4.170 0.003 0.000 0.290 34 I C -1.228 174.997 176.117 0.180 0.000 1.129 34 I CA -0.856 60.551 61.300 0.179 0.000 1.042 34 I CB 3.488 41.457 38.000 -0.051 0.000 1.242 34 I HN -0.351 nan 8.210 nan 0.000 0.421 35 V N 7.289 127.340 119.914 0.228 0.000 2.686 35 V HA 0.551 4.672 4.120 0.003 0.000 0.306 35 V C -1.538 174.583 176.094 0.045 0.000 1.065 35 V CA -0.658 61.702 62.300 0.099 0.000 0.894 35 V CB 2.262 34.177 31.823 0.153 0.000 1.004 35 V HN 0.574 nan 8.190 nan 0.000 0.424 36 L N 7.670 128.838 121.223 -0.091 0.000 2.265 36 L HA 0.698 5.040 4.340 0.003 0.000 0.288 36 L C -0.766 175.997 176.870 -0.177 0.000 1.058 36 L CA 0.470 55.125 54.840 -0.310 0.000 0.809 36 L CB 1.083 42.860 42.059 -0.470 0.000 1.179 36 L HN 0.638 nan 8.230 nan 0.000 0.429 37 I N 4.639 125.083 120.570 -0.210 0.000 2.377 37 I HA 0.465 4.637 4.170 0.003 0.000 0.293 37 I C -0.098 175.891 176.117 -0.214 0.000 0.987 37 I CA 0.081 61.242 61.300 -0.231 0.000 1.185 37 I CB 1.797 39.566 38.000 -0.385 0.000 1.341 37 I HN 0.693 nan 8.210 nan 0.000 0.455 38 Q N 3.440 123.118 119.800 -0.205 0.000 2.416 38 Q HA 0.580 4.921 4.340 0.003 0.000 0.279 38 Q C -0.530 175.346 176.000 -0.207 0.000 1.101 38 Q CA -0.914 54.803 55.803 -0.144 0.000 0.830 38 Q CB 1.604 30.275 28.738 -0.111 0.000 1.402 38 Q HN 0.502 nan 8.270 nan 0.000 0.445 39 E N -0.350 119.770 120.200 -0.133 0.000 2.468 39 E HA -0.145 4.207 4.350 0.003 0.000 0.264 39 E C -1.438 175.140 176.600 -0.036 0.000 1.069 39 E CA -0.241 56.126 56.400 -0.055 0.000 0.768 39 E CB -0.666 28.985 29.700 -0.083 0.000 1.332 39 E HN 0.310 nan 8.360 nan 0.000 0.398 40 V N 2.021 121.886 119.914 -0.081 0.000 2.339 40 V HA 0.201 4.322 4.120 0.003 0.000 0.261 40 V C 0.740 176.816 176.094 -0.030 0.000 1.058 40 V CA 0.334 62.623 62.300 -0.018 0.000 0.897 40 V CB 0.886 32.632 31.823 -0.128 0.000 1.052 40 V HN 0.189 nan 8.190 nan 0.000 0.480 41 R N 3.176 123.682 120.500 0.010 0.000 2.937 41 R HA 0.356 4.698 4.340 0.003 0.000 0.264 41 R C -0.826 175.452 176.300 -0.037 0.000 1.334 41 R CA -0.344 55.706 56.100 -0.083 0.000 1.516 41 R CB 0.443 30.675 30.300 -0.115 0.000 1.187 41 R HN 0.530 nan 8.270 nan 0.000 0.609 42 D N -0.119 120.261 120.400 -0.032 0.000 2.405 42 D HA 0.139 4.780 4.640 0.003 0.000 0.264 42 D C 0.631 176.876 176.300 -0.091 0.000 1.240 42 D CA -0.056 53.935 54.000 -0.015 0.000 0.893 42 D CB 1.237 42.086 40.800 0.081 0.000 1.198 42 D HN 0.046 nan 8.370 nan 0.000 0.514 43 S N 0.891 116.470 115.700 -0.203 0.000 2.368 43 S HA -0.197 4.274 4.470 0.003 0.000 0.226 43 S C 1.274 175.613 174.600 -0.434 0.000 1.044 43 S CA 1.167 59.130 58.200 -0.395 0.000 1.062 43 S CB -0.102 62.685 63.200 -0.688 0.000 0.931 43 S HN 0.561 nan 8.310 nan 0.000 0.440 44 H N 0.183 119.258 119.070 0.007 0.000 2.519 44 H HA 0.275 4.833 4.556 0.003 0.000 0.289 44 H C 0.239 175.583 175.328 0.027 0.000 1.040 44 H CA -0.059 55.999 56.048 0.015 0.000 1.165 44 H CB 0.079 29.845 29.762 0.007 0.000 1.462 44 H HN 0.130 nan 8.280 nan 0.000 0.555 45 L N 0.436 121.713 121.223 0.091 0.000 4.111 45 L HA -0.257 4.084 4.340 0.003 0.000 0.428 45 L C 1.608 178.531 176.870 0.088 0.000 1.149 45 L CA 0.305 55.197 54.840 0.088 0.000 0.981 45 L CB -2.251 39.869 42.059 0.101 0.000 1.914 45 L HN 0.150 nan 8.230 nan 0.000 1.016 46 V N -1.214 118.760 119.914 0.101 0.000 2.358 46 V HA -0.247 3.875 4.120 0.003 0.000 0.246 46 V C 2.409 178.525 176.094 0.037 0.000 1.047 46 V CA 2.048 64.387 62.300 0.065 0.000 1.035 46 V CB -0.460 31.404 31.823 0.068 0.000 0.658 46 V HN 0.662 nan 8.190 nan 0.000 0.452 47 A N -0.299 122.540 122.820 0.031 0.000 1.898 47 A HA -0.125 4.196 4.320 0.003 0.000 0.216 47 A C 2.364 180.036 177.584 0.148 0.000 1.181 47 A CA 1.780 53.803 52.037 -0.023 0.000 0.620 47 A CB -0.643 18.226 19.000 -0.218 0.000 0.819 47 A HN 0.313 nan 8.150 nan 0.000 0.442 48 V N 0.102 120.149 119.914 0.223 0.000 2.392 48 V HA -0.215 3.906 4.120 0.003 0.000 0.249 48 V C 2.770 178.852 176.094 -0.020 0.000 1.059 48 V CA 1.989 64.346 62.300 0.095 0.000 1.051 48 V CB -1.417 30.354 31.823 -0.087 0.000 0.658 48 V HN 0.618 nan 8.190 nan 0.000 0.455 49 G N -0.656 108.147 108.800 0.006 0.000 2.421 49 G HA2 -0.244 3.718 3.960 0.003 0.000 0.216 49 G HA3 -0.244 3.718 3.960 0.003 0.000 0.216 49 G C 1.656 176.572 174.900 0.026 0.000 1.171 49 G CA 0.863 45.966 45.100 0.005 0.000 0.775 49 G HN 0.439 nan 8.290 nan 0.000 0.543 50 K N -0.570 119.858 120.400 0.047 0.000 2.020 50 K HA -0.122 4.200 4.320 0.003 0.000 0.212 50 K C 2.408 179.127 176.600 0.199 0.000 1.050 50 K CA 1.339 57.672 56.287 0.077 0.000 0.929 50 K CB -0.396 32.162 32.500 0.097 0.000 0.714 50 K HN 0.237 nan 8.250 nan 0.000 0.443 51 L N 1.420 122.773 121.223 0.217 0.000 1.990 51 L HA -0.211 4.131 4.340 0.003 0.000 0.213 51 L C 1.971 178.929 176.870 0.148 0.000 1.072 51 L CA 1.665 56.641 54.840 0.227 0.000 0.755 51 L CB -0.486 41.698 42.059 0.208 0.000 0.889 51 L HN 0.165 nan 8.230 nan 0.000 0.432 52 L N -0.708 120.545 121.223 0.050 0.000 2.191 52 L HA -0.202 4.140 4.340 0.003 0.000 0.212 52 L C 2.175 179.082 176.870 0.062 0.000 1.103 52 L CA 1.096 55.958 54.840 0.035 0.000 0.769 52 L CB -0.759 41.296 42.059 -0.006 0.000 0.908 52 L HN 0.308 nan 8.230 nan 0.000 0.438 53 D N -0.953 119.466 120.400 0.032 0.000 2.117 53 D HA -0.194 4.448 4.640 0.003 0.000 0.198 53 D C 2.103 178.376 176.300 -0.045 0.000 0.982 53 D CA 1.467 55.442 54.000 -0.042 0.000 0.828 53 D CB -0.136 40.587 40.800 -0.127 0.000 0.967 53 D HN 0.308 nan 8.370 nan 0.000 0.464 54 Y N 0.959 121.255 120.300 -0.007 0.000 2.163 54 Y HA -0.060 4.491 4.550 0.001 0.000 0.288 54 Y C 2.536 178.435 175.900 -0.002 0.000 1.136 54 Y CA 0.662 58.755 58.100 -0.012 0.000 1.147 54 Y CB -0.523 37.921 38.460 -0.026 0.000 0.987 54 Y HN -0.091 nan 8.280 nan 0.000 0.509 55 L N -0.198 121.129 121.223 0.173 0.000 2.079 55 L HA -0.248 4.094 4.340 0.003 0.000 0.210 55 L C 0.974 177.942 176.870 0.163 0.000 1.081 55 L CA 1.303 56.208 54.840 0.107 0.000 0.752 55 L CB -0.387 41.636 42.059 -0.059 0.000 0.896 55 L HN 0.277 nan 8.230 nan 0.000 0.433 56 N N -0.093 118.686 118.700 0.131 0.000 2.321 56 N HA -0.008 4.734 4.740 0.003 0.000 0.242 56 N C 1.403 176.954 175.510 0.069 0.000 1.141 56 N CA 0.013 53.132 53.050 0.115 0.000 0.864 56 N CB 0.510 39.072 38.487 0.125 0.000 1.100 56 N HN 0.542 nan 8.380 nan 0.000 0.510 57 Q N -0.549 119.285 119.800 0.057 0.000 2.172 57 Q HA -0.047 4.295 4.340 0.003 0.000 0.200 57 Q C 0.154 176.171 176.000 0.028 0.000 0.964 57 Q CA 1.009 56.826 55.803 0.023 0.000 0.855 57 Q CB 0.063 28.801 28.738 -0.001 0.000 0.918 57 Q HN -0.001 nan 8.270 nan 0.000 0.444 58 D N 0.614 121.040 120.400 0.042 0.000 2.333 58 D HA 0.057 4.698 4.640 0.003 0.000 0.208 58 D C -0.443 175.877 176.300 0.032 0.000 0.984 58 D CA 0.668 54.688 54.000 0.034 0.000 0.873 58 D CB 0.428 41.250 40.800 0.036 0.000 0.935 58 D HN 0.245 nan 8.370 nan 0.000 0.521 59 D N -1.572 118.854 120.400 0.043 0.000 2.747 59 D HA 0.047 4.688 4.640 0.003 0.000 0.218 59 D C -2.445 173.892 176.300 0.060 0.000 1.230 59 D CA -1.078 52.947 54.000 0.041 0.000 0.774 59 D CB 2.026 42.843 40.800 0.028 0.000 1.667 59 D HN -0.220 nan 8.370 nan 0.000 0.499 60 P HA 0.126 nan 4.420 nan 0.000 0.245 60 P C -0.102 177.278 177.300 0.134 0.000 1.212 60 P CA 0.323 63.478 63.100 0.092 0.000 0.774 60 P CB 0.299 32.043 31.700 0.074 0.000 0.999 61 N N -0.881 117.871 118.700 0.086 0.000 2.497 61 N HA 0.093 4.835 4.740 0.003 0.000 0.284 61 N C 0.517 175.956 175.510 -0.118 0.000 1.459 61 N CA 0.068 53.133 53.050 0.025 0.000 0.899 61 N CB 0.422 38.945 38.487 0.061 0.000 1.316 61 N HN -0.032 nan 8.380 nan 0.000 0.500 62 T N -0.743 113.782 114.554 -0.048 0.000 2.894 62 T HA 0.067 4.418 4.350 0.003 0.000 0.258 62 T C -0.068 174.431 174.700 -0.335 0.000 1.043 62 T CA 1.201 63.233 62.100 -0.114 0.000 1.141 62 T CB 0.096 69.001 68.868 0.061 0.000 0.873 62 T HN 0.209 nan 8.240 nan 0.000 0.449 63 Y N 0.242 120.479 120.300 -0.105 0.000 2.421 63 Y HA 0.469 5.021 4.550 0.002 0.000 0.339 63 Y C -0.030 175.804 175.900 -0.110 0.000 0.996 63 Y CA -1.236 56.774 58.100 -0.150 0.000 1.046 63 Y CB 1.485 39.929 38.460 -0.025 0.000 1.226 63 Y HN 0.164 nan 8.280 nan 0.000 0.445 64 H N 1.338 120.234 119.070 -0.290 0.000 2.676 64 H HA 0.599 5.157 4.556 0.003 0.000 0.352 64 H C -1.338 173.773 175.328 -0.362 0.000 1.193 64 H CA -1.087 54.723 56.048 -0.397 0.000 1.243 64 H CB 2.415 31.820 29.762 -0.596 0.000 1.751 64 H HN 0.634 nan 8.280 nan 0.000 0.567 65 Y N -1.935 118.341 120.300 -0.040 0.000 2.655 65 Y HA 0.661 5.213 4.550 0.002 0.000 0.336 65 Y C -2.027 174.072 175.900 0.331 0.000 1.154 65 Y CA -1.131 57.082 58.100 0.189 0.000 1.055 65 Y CB 0.681 39.235 38.460 0.157 0.000 1.295 65 Y HN 0.346 nan 8.280 nan 0.000 0.465 66 V N 2.403 122.587 119.914 0.450 0.000 2.638 66 V HA 0.730 4.852 4.120 0.003 0.000 0.306 66 V C -1.273 175.096 176.094 0.459 0.000 1.052 66 V CA -0.730 61.727 62.300 0.261 0.000 0.885 66 V CB 1.719 33.653 31.823 0.185 0.000 0.999 66 V HN 0.867 nan 8.190 nan 0.000 0.424 67 V N 4.543 124.671 119.914 0.357 0.000 2.925 67 V HA 0.842 4.964 4.120 0.003 0.000 0.311 67 V C -0.027 176.212 176.094 0.241 0.000 1.104 67 V CA 0.069 62.585 62.300 0.359 0.000 0.954 67 V CB 2.816 34.874 31.823 0.391 0.000 1.022 67 V HN 1.075 nan 8.190 nan 0.000 0.427 68 S N 4.424 120.259 115.700 0.224 0.000 2.722 68 S HA 0.652 5.124 4.470 0.003 0.000 0.292 68 S C -0.219 174.437 174.600 0.094 0.000 1.135 68 S CA -0.674 57.627 58.200 0.168 0.000 1.003 68 S CB 1.529 64.866 63.200 0.228 0.000 1.067 68 S HN 0.770 nan 8.310 nan 0.000 0.546 69 E N 0.940 121.178 120.200 0.064 0.000 2.391 69 E HA 0.319 4.671 4.350 0.003 0.000 0.255 69 E C -2.453 174.136 176.600 -0.019 0.000 1.187 69 E CA -2.019 54.395 56.400 0.023 0.000 0.941 69 E CB -0.570 29.142 29.700 0.020 0.000 1.010 69 E HN 0.452 nan 8.360 nan 0.000 0.458 70 P HA 0.097 nan 4.420 nan 0.000 0.271 70 P C -0.689 176.561 177.300 -0.084 0.000 1.226 70 P CA 0.417 63.459 63.100 -0.096 0.000 0.765 70 P CB 0.350 31.990 31.700 -0.100 0.000 0.835 71 L N 3.730 124.883 121.223 -0.116 0.000 2.329 71 L HA 0.889 5.231 4.340 0.003 0.000 0.279 71 L C 0.734 177.573 176.870 -0.051 0.000 1.014 71 L CA -0.240 54.559 54.840 -0.069 0.000 0.814 71 L CB 1.897 43.901 42.059 -0.091 0.000 1.257 71 L HN 0.527 nan 8.230 nan 0.000 0.424 72 G N 1.804 110.603 108.800 -0.002 0.000 2.384 72 G HA2 0.163 4.125 3.960 0.003 0.000 0.300 72 G HA3 0.163 4.125 3.960 0.003 0.000 0.300 72 G C -0.387 174.536 174.900 0.038 0.000 1.582 72 G CA -0.755 44.366 45.100 0.035 0.000 0.875 72 G HN 0.557 nan 8.290 nan 0.000 0.628 73 R N -0.217 120.313 120.500 0.050 0.000 2.093 73 R HA 0.111 4.453 4.340 0.003 0.000 0.224 73 R C 1.158 177.477 176.300 0.032 0.000 1.101 73 R CA 1.102 57.224 56.100 0.037 0.000 0.979 73 R CB 0.032 30.351 30.300 0.032 0.000 0.877 73 R HN 0.582 nan 8.270 nan 0.000 0.441 74 N N -1.168 117.558 118.700 0.044 0.000 3.384 74 N HA 0.005 4.747 4.740 0.003 0.000 0.352 74 N C 0.981 176.515 175.510 0.041 0.000 1.466 74 N CA 0.176 53.249 53.050 0.038 0.000 0.629 74 N CB -0.460 38.048 38.487 0.035 0.000 1.810 74 N HN -0.129 nan 8.380 nan 0.000 0.575 75 S N -0.505 115.222 115.700 0.046 0.000 2.382 75 S HA -0.147 4.324 4.470 0.003 0.000 0.228 75 S C 0.744 175.369 174.600 0.042 0.000 1.027 75 S CA 0.600 58.821 58.200 0.036 0.000 0.991 75 S CB -0.712 62.510 63.200 0.036 0.000 0.823 75 S HN 0.483 nan 8.310 nan 0.000 0.469 76 Y N 3.399 123.686 120.300 -0.022 0.000 2.544 76 Y HA 0.389 4.941 4.550 0.003 0.000 0.330 76 Y C 0.069 175.948 175.900 -0.036 0.000 1.136 76 Y CA 0.126 58.210 58.100 -0.027 0.000 1.417 76 Y CB 0.343 38.786 38.460 -0.028 0.000 1.229 76 Y HN 0.130 nan 8.280 nan 0.000 0.532 77 K N 6.047 126.090 120.400 -0.596 0.000 2.498 77 K HA 0.398 4.720 4.320 0.003 0.000 0.254 77 K C -1.375 174.908 176.600 -0.528 0.000 0.933 77 K CA -0.913 55.133 56.287 -0.401 0.000 0.806 77 K CB 2.622 34.983 32.500 -0.231 0.000 1.301 77 K HN 0.709 nan 8.250 nan 0.000 0.432 78 E N 1.601 121.602 120.200 -0.330 0.000 2.367 78 E HA 0.429 4.780 4.350 0.003 0.000 0.273 78 E C -0.862 175.564 176.600 -0.290 0.000 0.903 78 E CA -0.907 55.326 56.400 -0.278 0.000 0.764 78 E CB 2.730 32.322 29.700 -0.179 0.000 1.252 78 E HN 0.267 nan 8.360 nan 0.000 0.446 79 R N 0.967 121.312 120.500 -0.259 0.000 2.787 79 R HA 0.487 4.828 4.340 0.003 0.000 0.271 79 R C -1.093 175.039 176.300 -0.281 0.000 0.993 79 R CA -0.905 55.060 56.100 -0.224 0.000 0.993 79 R CB 1.116 31.364 30.300 -0.086 0.000 1.155 79 R HN 0.432 nan 8.270 nan 0.000 0.486 80 Y N 1.240 121.546 120.300 0.010 0.000 2.328 80 Y HA 0.351 4.903 4.550 0.002 0.000 0.337 80 Y C -0.406 175.504 175.900 0.018 0.000 0.966 80 Y CA -0.914 57.170 58.100 -0.027 0.000 1.136 80 Y CB 1.410 39.892 38.460 0.035 0.000 1.170 80 Y HN 0.284 nan 8.280 nan 0.000 0.470 81 L N 4.923 126.175 121.223 0.048 0.000 2.325 81 L HA 0.620 4.961 4.340 0.003 0.000 0.281 81 L C -1.829 175.065 176.870 0.040 0.000 1.004 81 L CA -0.603 54.286 54.840 0.082 0.000 0.823 81 L CB 0.277 42.274 42.059 -0.102 0.000 1.236 81 L HN 0.368 nan 8.230 nan 0.000 0.415 82 F N 5.998 126.102 119.950 0.257 0.000 2.361 82 F HA 0.487 5.015 4.527 0.002 0.000 0.364 82 F C -0.150 175.916 175.800 0.444 0.000 1.120 82 F CA -0.340 57.862 58.000 0.338 0.000 1.102 82 F CB 1.053 40.283 39.000 0.382 0.000 1.183 82 F HN 0.264 nan 8.300 nan 0.000 0.476 83 L N 5.114 126.635 121.223 0.497 0.000 2.322 83 L HA 0.614 4.956 4.340 0.003 0.000 0.279 83 L C -0.728 176.517 176.870 0.625 0.000 1.036 83 L CA -0.868 54.239 54.840 0.444 0.000 0.807 83 L CB 1.360 43.525 42.059 0.177 0.000 1.226 83 L HN 0.551 nan 8.230 nan 0.000 0.433 84 F N -0.127 120.132 119.950 0.515 0.000 2.678 84 F HA 0.522 5.050 4.527 0.003 0.000 0.308 84 F C -0.874 174.942 175.800 0.026 0.000 1.118 84 F CA -1.329 56.837 58.000 0.277 0.000 0.959 84 F CB 1.242 40.392 39.000 0.251 0.000 1.305 84 F HN 0.205 nan 8.300 nan 0.000 0.443 85 R N 2.960 123.418 120.500 -0.070 0.000 2.308 85 R HA 0.244 4.586 4.340 0.003 0.000 0.325 85 R C -2.106 174.161 176.300 -0.056 0.000 1.161 85 R CA -1.456 54.446 56.100 -0.330 0.000 1.022 85 R CB 0.508 30.619 30.300 -0.315 0.000 1.091 85 R HN 0.433 nan 8.270 nan 0.000 0.497 86 P HA -0.221 nan 4.420 nan 0.000 0.219 86 P C 0.590 177.888 177.300 -0.004 0.000 1.144 86 P CA 1.233 64.303 63.100 -0.049 0.000 0.806 86 P CB 0.140 31.528 31.700 -0.520 0.000 0.771 87 N N -1.454 117.205 118.700 -0.068 0.000 2.467 87 N HA -0.061 4.681 4.740 0.003 0.000 0.184 87 N C 1.049 176.559 175.510 0.001 0.000 1.106 87 N CA 0.828 53.861 53.050 -0.030 0.000 0.892 87 N CB -0.186 38.273 38.487 -0.046 0.000 0.969 87 N HN 0.077 nan 8.380 nan 0.000 0.454 88 K N 0.074 120.479 120.400 0.008 0.000 2.391 88 K HA 0.328 4.649 4.320 0.003 0.000 0.197 88 K C -0.045 176.571 176.600 0.027 0.000 1.087 88 K CA -0.113 56.187 56.287 0.022 0.000 1.012 88 K CB 1.272 33.778 32.500 0.010 0.000 0.925 88 K HN 0.046 nan 8.250 nan 0.000 0.547 89 V N 0.349 120.292 119.914 0.049 0.000 3.242 89 V HA 0.390 4.512 4.120 0.003 0.000 0.298 89 V C -1.716 174.416 176.094 0.063 0.000 1.352 89 V CA -0.758 61.553 62.300 0.019 0.000 1.052 89 V CB 2.515 34.316 31.823 -0.036 0.000 1.101 89 V HN 0.274 nan 8.190 nan 0.000 0.446 90 S N 1.128 116.811 115.700 -0.029 0.000 2.546 90 S HA 0.796 5.268 4.470 0.003 0.000 0.274 90 S C -1.019 173.385 174.600 -0.327 0.000 1.121 90 S CA -0.787 57.355 58.200 -0.096 0.000 0.887 90 S CB 1.714 64.875 63.200 -0.065 0.000 1.094 90 S HN 0.632 nan 8.310 nan 0.000 0.474 91 V N 2.476 122.095 119.914 -0.491 0.000 2.775 91 V HA 0.268 4.390 4.120 0.003 0.000 0.299 91 V C 0.605 176.418 176.094 -0.468 0.000 1.062 91 V CA -0.207 61.670 62.300 -0.706 0.000 1.063 91 V CB 0.741 32.184 31.823 -0.633 0.000 0.994 91 V HN 0.931 nan 8.190 nan 0.000 0.483 92 L N 1.518 122.421 121.223 -0.534 0.000 2.749 92 L HA 0.493 4.834 4.340 0.003 0.000 0.242 92 L C 0.074 176.686 176.870 -0.431 0.000 1.103 92 L CA 0.350 54.934 54.840 -0.426 0.000 0.906 92 L CB 0.628 42.418 42.059 -0.448 0.000 1.228 92 L HN 0.702 nan 8.230 nan 0.000 0.517 93 D N -1.708 118.393 120.400 -0.497 0.000 2.926 93 D HA 0.232 4.874 4.640 0.003 0.000 0.272 93 D C -1.390 174.740 176.300 -0.283 0.000 1.172 93 D CA -0.004 53.786 54.000 -0.351 0.000 0.731 93 D CB 1.849 42.401 40.800 -0.413 0.000 1.282 93 D HN -0.198 nan 8.370 nan 0.000 0.430 94 T N 0.307 114.862 114.554 0.001 0.000 2.853 94 T HA 0.743 5.095 4.350 0.003 0.000 0.311 94 T C -1.832 173.056 174.700 0.313 0.000 1.307 94 T CA -0.417 61.729 62.100 0.076 0.000 1.019 94 T CB 0.809 69.610 68.868 -0.110 0.000 1.264 94 T HN 0.474 nan 8.240 nan 0.000 0.497 95 Y N 0.647 120.993 120.300 0.076 0.000 2.662 95 Y HA 0.699 5.251 4.550 0.003 0.000 0.334 95 Y C -1.472 174.440 175.900 0.021 0.000 1.185 95 Y CA -1.203 56.917 58.100 0.033 0.000 1.074 95 Y CB 1.173 39.629 38.460 -0.006 0.000 1.330 95 Y HN 0.578 nan 8.280 nan 0.000 0.458 96 Q N 3.065 122.879 119.800 0.023 0.000 2.331 96 Q HA 0.302 4.644 4.340 0.003 0.000 0.257 96 Q C -0.901 175.080 176.000 -0.032 0.000 0.957 96 Q CA -0.600 55.173 55.803 -0.049 0.000 0.923 96 Q CB 0.381 29.152 28.738 0.054 0.000 1.212 96 Q HN 0.694 nan 8.270 nan 0.000 0.443 109 F N 1.116 121.101 119.950 0.058 0.000 2.551 109 F HA 0.663 5.192 4.527 0.003 0.000 0.316 109 F C 1.378 177.199 175.800 0.035 0.000 1.089 109 F CA -0.718 57.305 58.000 0.039 0.000 0.915 109 F CB 1.861 40.897 39.000 0.061 0.000 1.186 109 F HN -0.011 nan 8.300 nan 0.000 0.456 110 S N 0.918 116.747 115.700 0.214 0.000 2.357 110 S HA 0.056 4.527 4.470 0.003 0.000 0.221 110 S C 0.876 175.548 174.600 0.119 0.000 1.031 110 S CA 1.145 59.412 58.200 0.111 0.000 0.982 110 S CB -0.003 63.219 63.200 0.036 0.000 0.853 110 S HN 0.513 nan 8.310 nan 0.000 0.458 111 R N 2.117 122.708 120.500 0.151 0.000 2.477 111 R HA 0.178 4.519 4.340 0.003 0.000 0.285 111 R C -1.041 175.382 176.300 0.205 0.000 1.415 111 R CA -0.373 55.800 56.100 0.122 0.000 1.446 111 R CB 0.902 31.224 30.300 0.037 0.000 1.110 111 R HN 0.357 nan 8.270 nan 0.000 0.590 112 E N 2.133 122.437 120.200 0.173 0.000 2.529 112 E HA 0.002 4.354 4.350 0.003 0.000 0.259 112 E C -2.243 174.357 176.600 -0.001 0.000 0.966 112 E CA -1.855 54.573 56.400 0.046 0.000 0.937 112 E CB -0.150 29.656 29.700 0.176 0.000 0.923 112 E HN 0.153 nan 8.360 nan 0.000 0.468 113 P HA 0.058 nan 4.420 nan 0.000 0.265 113 P C -0.771 176.382 177.300 -0.245 0.000 1.193 113 P CA 0.154 63.001 63.100 -0.423 0.000 0.765 113 P CB 0.569 31.884 31.700 -0.641 0.000 0.823 114 A N 3.653 126.326 122.820 -0.246 0.000 2.290 114 A HA 0.519 4.841 4.320 0.003 0.000 0.310 114 A C -0.376 177.098 177.584 -0.183 0.000 1.202 114 A CA -0.487 51.496 52.037 -0.089 0.000 0.837 114 A CB 0.407 19.535 19.000 0.213 0.000 1.139 114 A HN 0.358 nan 8.150 nan 0.000 0.509 115 V N 3.466 123.180 119.914 -0.332 0.000 2.448 115 V HA 0.492 4.613 4.120 0.003 0.000 0.295 115 V C -0.238 175.746 176.094 -0.183 0.000 1.025 115 V CA -0.518 61.621 62.300 -0.269 0.000 0.859 115 V CB 1.379 32.904 31.823 -0.497 0.000 0.988 115 V HN 0.647 nan 8.190 nan 0.000 0.431 116 V N 4.176 123.910 119.914 -0.300 0.000 2.628 116 V HA 0.526 4.647 4.120 0.003 0.000 0.306 116 V C -0.108 175.682 176.094 -0.506 0.000 1.045 116 V CA -0.912 61.055 62.300 -0.556 0.000 0.905 116 V CB 2.133 33.276 31.823 -1.134 0.000 0.997 116 V HN 0.810 nan 8.190 nan 0.000 0.436 117 K N 3.140 123.089 120.400 -0.751 0.000 2.235 117 K HA 0.609 4.930 4.320 0.003 0.000 0.266 117 K C -1.858 174.152 176.600 -0.983 0.000 0.980 117 K CA -0.338 55.469 56.287 -0.799 0.000 0.849 117 K CB 1.114 32.939 32.500 -1.125 0.000 1.098 117 K HN 0.486 nan 8.250 nan 0.000 0.445 118 F N 0.663 120.188 119.950 -0.708 0.000 2.546 118 F HA 0.265 4.794 4.527 0.003 0.000 0.320 118 F C 0.564 175.999 175.800 -0.609 0.000 1.076 118 F CA -0.663 56.895 58.000 -0.736 0.000 0.928 118 F CB 2.092 40.504 39.000 -0.980 0.000 1.189 118 F HN 0.355 nan 8.300 nan 0.000 0.465 119 S N 1.459 117.022 115.700 -0.229 0.000 2.462 119 S HA 0.608 5.080 4.470 0.003 0.000 0.294 119 S C -0.693 173.827 174.600 -0.133 0.000 1.144 119 S CA -0.357 57.725 58.200 -0.197 0.000 1.088 119 S CB 1.296 64.344 63.200 -0.254 0.000 1.009 119 S HN 0.604 nan 8.310 nan 0.000 0.484 120 S N 2.967 118.656 115.700 -0.019 0.000 2.774 120 S HA 0.377 4.849 4.470 0.003 0.000 0.297 120 S C 0.094 174.769 174.600 0.124 0.000 1.143 120 S CA -0.653 57.596 58.200 0.082 0.000 1.090 120 S CB 0.359 63.736 63.200 0.295 0.000 1.019 120 S HN 0.856 nan 8.310 nan 0.000 0.482 121 H N 2.472 121.575 119.070 0.056 0.000 2.428 121 H HA 0.048 4.605 4.556 0.002 0.000 0.296 121 H C 2.257 177.607 175.328 0.038 0.000 1.062 121 H CA 1.748 57.820 56.048 0.039 0.000 1.350 121 H CB -0.006 29.771 29.762 0.026 0.000 1.403 121 H HN 0.642 nan 8.280 nan 0.000 0.533 122 S N 0.094 115.891 115.700 0.161 0.000 2.631 122 S HA 0.030 4.502 4.470 0.003 0.000 0.217 122 S C 0.875 175.517 174.600 0.071 0.000 0.958 122 S CA 0.120 58.376 58.200 0.094 0.000 0.920 122 S CB -0.359 62.882 63.200 0.069 0.000 0.776 122 S HN 0.402 nan 8.310 nan 0.000 0.517 123 T N -2.021 112.583 114.554 0.084 0.000 2.926 123 T HA 0.509 4.861 4.350 0.003 0.000 0.289 123 T C 0.564 175.295 174.700 0.052 0.000 1.054 123 T CA -0.997 61.135 62.100 0.053 0.000 1.015 123 T CB 1.537 70.428 68.868 0.039 0.000 1.167 123 T HN -0.034 nan 8.240 nan 0.000 0.526 124 K N -0.312 120.103 120.400 0.026 0.000 2.009 124 K HA 0.014 4.336 4.320 0.003 0.000 0.210 124 K C 1.097 177.725 176.600 0.046 0.000 1.049 124 K CA 1.109 57.412 56.287 0.027 0.000 0.929 124 K CB -0.374 32.133 32.500 0.011 0.000 0.714 124 K HN 0.422 nan 8.250 nan 0.000 0.440 125 V N 2.079 122.018 119.914 0.042 0.000 2.555 125 V HA -0.006 4.115 4.120 0.003 0.000 0.286 125 V C 0.639 176.823 176.094 0.149 0.000 1.044 125 V CA 0.092 62.441 62.300 0.081 0.000 1.026 125 V CB 1.160 33.010 31.823 0.045 0.000 0.981 125 V HN 0.222 nan 8.190 nan 0.000 0.480 126 K N 4.166 124.662 120.400 0.161 0.000 2.168 126 K HA 0.285 4.606 4.320 0.003 0.000 0.201 126 K C 0.318 177.014 176.600 0.160 0.000 1.049 126 K CA 0.737 57.122 56.287 0.164 0.000 0.974 126 K CB 0.357 32.932 32.500 0.126 0.000 0.792 126 K HN 0.758 nan 8.250 nan 0.000 0.463 127 E N -0.229 120.070 120.200 0.166 0.000 2.293 127 E HA 0.436 4.788 4.350 0.003 0.000 0.270 127 E C -1.323 175.412 176.600 0.226 0.000 0.879 127 E CA -0.740 55.707 56.400 0.078 0.000 0.756 127 E CB 1.880 31.570 29.700 -0.017 0.000 1.208 127 E HN -0.034 nan 8.360 nan 0.000 0.428 128 F N 0.186 120.160 119.950 0.040 0.000 2.678 128 F HA 0.823 5.351 4.527 0.002 0.000 0.308 128 F C -1.597 174.274 175.800 0.118 0.000 1.118 128 F CA -1.125 56.930 58.000 0.091 0.000 0.959 128 F CB 0.718 39.776 39.000 0.096 0.000 1.305 128 F HN 0.450 nan 8.300 nan 0.000 0.443 129 A N 2.506 125.521 122.820 0.324 0.000 2.330 129 A HA 0.903 5.224 4.320 0.003 0.000 0.329 129 A C -1.170 176.631 177.584 0.362 0.000 1.135 129 A CA -0.963 51.226 52.037 0.254 0.000 0.817 129 A CB 1.176 20.413 19.000 0.397 0.000 1.269 129 A HN 0.786 nan 8.150 nan 0.000 0.469 130 I N 1.806 122.545 120.570 0.281 0.000 2.447 130 I HA 0.322 4.493 4.170 0.003 0.000 0.287 130 I C -0.972 175.280 176.117 0.226 0.000 1.023 130 I CA -0.734 60.762 61.300 0.326 0.000 1.083 130 I CB 1.829 40.124 38.000 0.493 0.000 1.245 130 I HN 0.269 nan 8.210 nan 0.000 0.434 131 V N 5.360 125.372 119.914 0.164 0.000 2.394 131 V HA 0.590 4.712 4.120 0.003 0.000 0.282 131 V C 0.476 176.583 176.094 0.021 0.000 1.031 131 V CA -0.484 61.833 62.300 0.028 0.000 0.881 131 V CB 1.536 33.332 31.823 -0.045 0.000 0.982 131 V HN 0.833 nan 8.190 nan 0.000 0.451 132 A N 5.450 128.205 122.820 -0.108 0.000 2.305 132 A HA 0.901 5.223 4.320 0.003 0.000 0.322 132 A C -1.025 176.238 177.584 -0.534 0.000 1.187 132 A CA -0.467 51.384 52.037 -0.311 0.000 0.825 132 A CB 1.067 19.733 19.000 -0.556 0.000 1.164 132 A HN 0.854 nan 8.150 nan 0.000 0.498 133 L N 2.236 123.355 121.223 -0.174 0.000 2.505 133 L HA 0.390 4.731 4.340 0.003 0.000 0.266 133 L C -0.831 176.247 176.870 0.347 0.000 0.954 133 L CA -0.080 54.760 54.840 -0.000 0.000 0.852 133 L CB 1.819 43.830 42.059 -0.081 0.000 1.282 133 L HN 0.838 nan 8.230 nan 0.000 0.403 134 H N 3.712 122.985 119.070 0.339 0.000 2.725 134 H HA 0.526 5.084 4.556 0.003 0.000 0.283 134 H C -0.460 174.973 175.328 0.175 0.000 1.110 134 H CA -0.271 55.925 56.048 0.247 0.000 1.289 134 H CB 1.123 31.006 29.762 0.202 0.000 1.400 134 H HN 0.812 nan 8.280 nan 0.000 0.493 135 S N 3.594 119.374 115.700 0.133 0.000 2.634 135 S HA 0.481 4.952 4.470 0.003 0.000 0.261 135 S C 0.371 174.838 174.600 -0.221 0.000 1.271 135 S CA -0.517 57.675 58.200 -0.014 0.000 0.985 135 S CB 1.400 64.628 63.200 0.047 0.000 0.968 135 S HN 0.684 nan 8.310 nan 0.000 0.568 136 A N 1.859 124.578 122.820 -0.169 0.000 2.320 136 A HA 0.606 4.928 4.320 0.003 0.000 0.287 136 A C -1.592 175.827 177.584 -0.275 0.000 1.181 136 A CA -1.889 50.009 52.037 -0.232 0.000 0.831 136 A CB -0.008 18.897 19.000 -0.157 0.000 1.102 136 A HN 0.696 nan 8.150 nan 0.000 0.513 137 P HA -0.139 nan 4.420 nan 0.000 0.215 137 P C 1.543 178.569 177.300 -0.457 0.000 1.157 137 P CA 1.657 64.275 63.100 -0.803 0.000 0.874 137 P CB 0.244 31.208 31.700 -1.227 0.000 0.790 138 S N -1.639 113.913 115.700 -0.247 0.000 2.515 138 S HA -0.083 4.388 4.470 0.003 0.000 0.231 138 S C 0.793 175.358 174.600 -0.058 0.000 0.987 138 S CA 0.999 59.155 58.200 -0.074 0.000 0.936 138 S CB -0.645 62.512 63.200 -0.072 0.000 0.766 138 S HN 0.133 nan 8.310 nan 0.000 0.528 139 D N -0.900 119.445 120.400 -0.091 0.000 2.692 139 D HA 0.459 5.100 4.640 0.003 0.000 0.290 139 D C 0.992 177.247 176.300 -0.075 0.000 1.455 139 D CA 0.178 54.134 54.000 -0.074 0.000 0.796 139 D CB 0.275 41.029 40.800 -0.076 0.000 1.131 139 D HN 0.161 nan 8.370 nan 0.000 0.467 140 A N -0.546 122.234 122.820 -0.066 0.000 1.877 140 A HA -0.128 4.193 4.320 0.003 0.000 0.216 140 A C 2.169 179.728 177.584 -0.043 0.000 1.186 140 A CA 1.307 53.321 52.037 -0.038 0.000 0.620 140 A CB -0.587 18.409 19.000 -0.006 0.000 0.822 140 A HN 0.199 nan 8.150 nan 0.000 0.443 141 V N 0.032 119.907 119.914 -0.065 0.000 2.231 141 V HA -0.324 3.798 4.120 0.003 0.000 0.248 141 V C 3.090 179.142 176.094 -0.070 0.000 1.054 141 V CA 2.265 64.512 62.300 -0.089 0.000 1.015 141 V CB -1.428 30.332 31.823 -0.104 0.000 0.638 141 V HN 0.635 nan 8.190 nan 0.000 0.444 142 A N -0.683 122.089 122.820 -0.080 0.000 1.948 142 A HA -0.277 4.045 4.320 0.003 0.000 0.220 142 A C 2.179 179.667 177.584 -0.160 0.000 1.177 142 A CA 2.163 54.136 52.037 -0.107 0.000 0.636 142 A CB -0.490 18.443 19.000 -0.112 0.000 0.815 142 A HN 0.687 nan 8.150 nan 0.000 0.449 143 E N -0.578 119.535 120.200 -0.146 0.000 2.112 143 E HA -0.037 4.314 4.350 0.003 0.000 0.190 143 E C 1.876 178.442 176.600 -0.057 0.000 0.979 143 E CA 0.894 57.198 56.400 -0.159 0.000 0.814 143 E CB -0.210 29.475 29.700 -0.026 0.000 0.762 143 E HN 0.719 nan 8.360 nan 0.000 0.460 144 I N 1.620 122.155 120.570 -0.057 0.000 2.394 144 I HA -0.225 3.946 4.170 0.003 0.000 0.251 144 I C 2.317 178.427 176.117 -0.011 0.000 1.136 144 I CA 0.801 62.053 61.300 -0.080 0.000 1.425 144 I CB -0.289 37.759 38.000 0.080 0.000 1.079 144 I HN 0.081 nan 8.210 nan 0.000 0.425 145 N N 0.875 119.582 118.700 0.012 0.000 2.142 145 N HA -0.147 4.594 4.740 0.003 0.000 0.186 145 N C 1.839 177.383 175.510 0.057 0.000 1.023 145 N CA 1.581 54.661 53.050 0.050 0.000 0.852 145 N CB -0.023 38.480 38.487 0.027 0.000 0.998 145 N HN 0.068 nan 8.380 nan 0.000 0.424 146 S N 0.139 115.809 115.700 -0.049 0.000 2.419 146 S HA 0.011 4.483 4.470 0.003 0.000 0.233 146 S C 1.747 176.394 174.600 0.077 0.000 1.016 146 S CA 0.458 58.606 58.200 -0.087 0.000 0.974 146 S CB -0.296 62.581 63.200 -0.538 0.000 0.786 146 S HN 0.357 nan 8.310 nan 0.000 0.492 147 L N -0.012 121.270 121.223 0.099 0.000 2.349 147 L HA -0.156 4.186 4.340 0.003 0.000 0.220 147 L C 2.165 179.036 176.870 0.002 0.000 1.130 147 L CA 1.148 55.991 54.840 0.005 0.000 0.791 147 L CB -0.514 41.439 42.059 -0.176 0.000 0.918 147 L HN 0.381 nan 8.230 nan 0.000 0.444 148 Y N 1.025 121.325 120.300 0.000 0.000 2.220 148 Y HA -0.241 4.310 4.550 0.003 0.000 0.291 148 Y C 2.291 178.310 175.900 0.198 0.000 1.129 148 Y CA 1.580 59.750 58.100 0.116 0.000 1.161 148 Y CB -0.054 38.490 38.460 0.140 0.000 0.997 148 Y HN 0.214 nan 8.280 nan 0.000 0.522 149 D N -0.280 120.173 120.400 0.089 0.000 2.092 149 D HA -0.199 4.443 4.640 0.003 0.000 0.193 149 D C 2.408 178.693 176.300 -0.025 0.000 0.994 149 D CA 1.943 55.975 54.000 0.053 0.000 0.828 149 D CB -0.633 40.244 40.800 0.130 0.000 0.963 149 D HN 0.315 nan 8.370 nan 0.000 0.450 150 V N 0.946 120.764 119.914 -0.160 0.000 2.392 150 V HA -0.290 3.831 4.120 0.003 0.000 0.249 150 V C 2.249 178.293 176.094 -0.083 0.000 1.059 150 V CA 1.544 63.658 62.300 -0.311 0.000 1.051 150 V CB -0.766 30.715 31.823 -0.571 0.000 0.658 150 V HN 0.177 nan 8.190 nan 0.000 0.455 151 Y N 0.436 120.641 120.300 -0.158 0.000 2.097 151 Y HA -0.253 4.299 4.550 0.002 0.000 0.282 151 Y C 2.221 178.071 175.900 -0.083 0.000 1.152 151 Y CA 1.704 59.751 58.100 -0.088 0.000 1.136 151 Y CB -0.486 37.943 38.460 -0.052 0.000 0.975 151 Y HN 0.142 nan 8.280 nan 0.000 0.498 152 L N 0.951 121.997 121.223 -0.296 0.000 2.042 152 L HA -0.215 4.127 4.340 0.003 0.000 0.210 152 L C 2.179 178.932 176.870 -0.195 0.000 1.076 152 L CA 2.298 56.967 54.840 -0.284 0.000 0.749 152 L CB -1.356 40.611 42.059 -0.153 0.000 0.893 152 L HN 0.393 nan 8.230 nan 0.000 0.432 153 D N -1.228 119.121 120.400 -0.086 0.000 2.092 153 D HA -0.180 4.462 4.640 0.003 0.000 0.193 153 D C 2.212 178.413 176.300 -0.165 0.000 0.994 153 D CA 1.459 55.442 54.000 -0.028 0.000 0.828 153 D CB 0.046 40.975 40.800 0.214 0.000 0.963 153 D HN 0.087 nan 8.370 nan 0.000 0.450 154 V N 0.276 120.089 119.914 -0.169 0.000 2.332 154 V HA -0.271 3.850 4.120 0.003 0.000 0.248 154 V C 2.578 178.532 176.094 -0.233 0.000 1.055 154 V CA 1.913 64.060 62.300 -0.254 0.000 1.038 154 V CB -0.624 31.148 31.823 -0.085 0.000 0.651 154 V HN 0.330 nan 8.190 nan 0.000 0.450 155 Q N -0.780 118.862 119.800 -0.264 0.000 2.061 155 Q HA -0.288 4.054 4.340 0.003 0.000 0.204 155 Q C 2.436 178.398 176.000 -0.063 0.000 0.984 155 Q CA 2.022 57.714 55.803 -0.185 0.000 0.846 155 Q CB -0.164 28.377 28.738 -0.329 0.000 0.902 155 Q HN 0.678 nan 8.270 nan 0.000 0.421 156 Q N 0.338 120.073 119.800 -0.108 0.000 2.050 156 Q HA -0.175 4.167 4.340 0.003 0.000 0.202 156 Q C 2.048 177.998 176.000 -0.083 0.000 0.980 156 Q CA 1.338 57.111 55.803 -0.049 0.000 0.840 156 Q CB 0.074 28.767 28.738 -0.074 0.000 0.898 156 Q HN 0.187 nan 8.270 nan 0.000 0.424 157 K N -0.682 119.556 120.400 -0.270 0.000 2.002 157 K HA -0.148 4.173 4.320 0.003 0.000 0.209 157 K C 1.544 177.938 176.600 -0.344 0.000 1.048 157 K CA 1.277 57.310 56.287 -0.424 0.000 0.930 157 K CB 0.060 32.029 32.500 -0.884 0.000 0.714 157 K HN 0.310 nan 8.250 nan 0.000 0.438 158 W N -0.304 120.824 121.300 -0.288 0.000 3.177 158 W HA 0.125 4.787 4.660 0.003 0.000 0.309 158 W C -0.144 176.228 176.519 -0.246 0.000 1.224 158 W CA 0.080 57.238 57.345 -0.311 0.000 1.718 158 W CB -0.195 29.175 29.460 -0.150 0.000 1.078 158 W HN 0.256 nan 8.180 nan 0.000 0.618 159 H N -0.904 118.240 119.070 0.123 0.000 2.839 159 H HA -0.185 4.372 4.556 0.003 0.000 0.298 159 H C -0.613 174.771 175.328 0.093 0.000 1.224 159 H CA 0.699 56.791 56.048 0.073 0.000 1.144 159 H CB -2.150 27.651 29.762 0.066 0.000 1.372 159 H HN 0.140 nan 8.280 nan 0.000 0.408 160 L N -0.119 121.235 121.223 0.218 0.000 2.362 160 L HA 0.403 4.744 4.340 0.003 0.000 0.275 160 L C 0.699 177.659 176.870 0.150 0.000 0.998 160 L CA -0.223 54.733 54.840 0.194 0.000 0.820 160 L CB 1.521 43.732 42.059 0.254 0.000 1.270 160 L HN 0.091 nan 8.230 nan 0.000 0.415 161 N N 1.082 119.881 118.700 0.165 0.000 2.414 161 N HA 0.108 4.849 4.740 0.003 0.000 0.177 161 N C -0.780 174.891 175.510 0.268 0.000 1.062 161 N CA -0.019 53.148 53.050 0.196 0.000 0.890 161 N CB 0.475 39.056 38.487 0.157 0.000 1.070 161 N HN 0.625 nan 8.380 nan 0.000 0.454 162 D N 1.745 122.287 120.400 0.236 0.000 2.402 162 D HA 0.124 4.766 4.640 0.003 0.000 0.235 162 D C -0.770 175.720 176.300 0.317 0.000 1.226 162 D CA 0.439 54.585 54.000 0.243 0.000 0.918 162 D CB 1.159 42.093 40.800 0.224 0.000 1.043 162 D HN -0.125 nan 8.370 nan 0.000 0.506 163 V N 3.320 123.430 119.914 0.327 0.000 2.668 163 V HA 0.283 4.405 4.120 0.003 0.000 0.304 163 V C -0.085 176.172 176.094 0.272 0.000 1.071 163 V CA -0.863 61.647 62.300 0.351 0.000 0.894 163 V CB 2.365 34.451 31.823 0.438 0.000 1.008 163 V HN 0.420 nan 8.190 nan 0.000 0.425 164 M N 6.088 125.842 119.600 0.257 0.000 2.180 164 M HA 0.706 5.188 4.480 0.003 0.000 0.350 164 M C -2.009 174.383 176.300 0.154 0.000 1.125 164 M CA -0.475 54.922 55.300 0.161 0.000 1.031 164 M CB 1.070 33.758 32.600 0.147 0.000 1.623 164 M HN 0.572 nan 8.290 nan 0.000 0.451 165 L N 7.549 128.826 121.223 0.090 0.000 2.325 165 L HA 0.685 5.026 4.340 0.003 0.000 0.281 165 L C -0.406 176.561 176.870 0.162 0.000 1.004 165 L CA -0.185 54.729 54.840 0.123 0.000 0.823 165 L CB 1.679 43.766 42.059 0.047 0.000 1.236 165 L HN 0.858 nan 8.230 nan 0.000 0.415 166 M N 1.401 121.104 119.600 0.172 0.000 2.622 166 M HA 1.026 5.507 4.480 0.003 0.000 0.276 166 M C -0.283 176.034 176.300 0.028 0.000 1.265 166 M CA -0.472 54.792 55.300 -0.060 0.000 0.850 166 M CB 2.652 35.204 32.600 -0.080 0.000 1.720 166 M HN 0.581 nan 8.290 nan 0.000 0.465 167 G N 0.844 109.500 108.800 -0.240 0.000 2.362 167 G HA2 0.134 4.096 3.960 0.003 0.000 0.288 167 G HA3 0.134 4.096 3.960 0.003 0.000 0.288 167 G C -2.255 172.602 174.900 -0.072 0.000 1.305 167 G CA -0.432 44.651 45.100 -0.029 0.000 0.910 167 G HN 1.002 nan 8.290 nan 0.000 0.518 168 D N 0.278 120.747 120.400 0.115 0.000 2.517 168 D HA 0.438 5.079 4.640 0.003 0.000 0.220 168 D C 0.793 177.338 176.300 0.408 0.000 1.158 168 D CA -0.635 53.461 54.000 0.159 0.000 0.992 168 D CB -0.424 40.297 40.800 -0.132 0.000 1.058 168 D HN 0.174 nan 8.370 nan 0.000 0.516 169 F N 1.605 121.675 119.950 0.200 0.000 2.811 169 F HA 0.145 4.674 4.527 0.003 0.000 0.301 169 F C 1.320 177.231 175.800 0.186 0.000 1.151 169 F CA -0.411 57.702 58.000 0.188 0.000 1.412 169 F CB -1.048 38.073 39.000 0.203 0.000 1.113 169 F HN 0.403 nan 8.300 nan 0.000 0.579 170 N N 0.170 119.084 118.700 0.357 0.000 2.721 170 N HA -0.214 4.528 4.740 0.003 0.000 0.249 170 N C 0.656 176.417 175.510 0.419 0.000 1.072 170 N CA 0.745 53.912 53.050 0.196 0.000 0.710 170 N CB -0.950 37.472 38.487 -0.109 0.000 0.993 170 N HN 0.284 nan 8.380 nan 0.000 0.547 171 A N 0.036 123.181 122.820 0.541 0.000 2.810 171 A HA 0.231 4.552 4.320 0.003 0.000 0.247 171 A C 0.471 178.340 177.584 0.475 0.000 1.576 171 A CA 0.385 52.712 52.037 0.482 0.000 1.294 171 A CB 0.135 19.605 19.000 0.783 0.000 0.976 171 A HN 0.408 nan 8.150 nan 0.000 0.631 172 D N -2.606 118.069 120.400 0.457 0.000 2.865 172 D HA 0.372 5.013 4.640 0.003 0.000 0.343 172 D C 0.679 177.140 176.300 0.268 0.000 1.372 172 D CA 0.406 54.602 54.000 0.328 0.000 0.862 172 D CB 0.232 41.184 40.800 0.252 0.000 1.425 172 D HN 0.234 nan 8.370 nan 0.000 0.501 173 c N -0.572 118.093 118.600 0.108 0.000 0.169 173 c HA -0.269 4.303 4.570 0.003 0.000 0.017 173 c C 2.453 176.491 174.090 -0.086 0.000 0.171 173 c CA 1.829 58.160 56.329 0.003 0.000 0.499 173 c CB -2.139 40.367 42.510 -0.007 0.000 3.212 173 c HN 0.752 nan 8.230 nan 0.000 1.118 174 S N 0.003 115.536 115.700 -0.278 0.000 2.447 174 S HA -0.078 4.394 4.470 0.003 0.000 0.233 174 S C 0.997 175.368 174.600 -0.381 0.000 1.006 174 S CA 2.023 59.976 58.200 -0.411 0.000 0.957 174 S CB -0.372 62.454 63.200 -0.624 0.000 0.773 174 S HN 0.703 nan 8.310 nan 0.000 0.507 175 Y N 1.112 121.444 120.300 0.052 0.000 2.510 175 Y HA 0.459 5.011 4.550 0.003 0.000 0.273 175 Y C 0.523 176.380 175.900 -0.073 0.000 1.119 175 Y CA -0.841 57.253 58.100 -0.011 0.000 1.286 175 Y CB 0.177 38.625 38.460 -0.020 0.000 1.061 175 Y HN 0.057 nan 8.280 nan 0.000 0.542 176 V N 1.033 120.941 119.914 -0.009 0.000 2.559 176 V HA 0.241 4.362 4.120 0.003 0.000 0.289 176 V C -0.082 175.855 176.094 -0.262 0.000 1.036 176 V CA -0.949 61.194 62.300 -0.262 0.000 0.887 176 V CB 1.340 32.837 31.823 -0.544 0.000 1.022 176 V HN 0.236 nan 8.190 nan 0.000 0.442 177 T N 0.912 115.336 114.554 -0.217 0.000 2.881 177 T HA 0.339 4.690 4.350 0.003 0.000 0.278 177 T C 1.408 176.057 174.700 -0.085 0.000 0.982 177 T CA 0.222 62.259 62.100 -0.105 0.000 0.989 177 T CB 1.565 70.398 68.868 -0.058 0.000 1.058 177 T HN 0.424 nan 8.240 nan 0.000 0.529 178 S N 1.117 116.861 115.700 0.073 0.000 2.372 178 S HA -0.195 4.277 4.470 0.003 0.000 0.227 178 S C 2.364 177.069 174.600 0.175 0.000 1.044 178 S CA 1.830 60.153 58.200 0.203 0.000 1.050 178 S CB -0.914 62.359 63.200 0.121 0.000 0.901 178 S HN 0.986 nan 8.310 nan 0.000 0.447 179 S N 1.516 117.259 115.700 0.072 0.000 2.428 179 S HA -0.075 4.397 4.470 0.003 0.000 0.230 179 S C 1.736 176.360 174.600 0.040 0.000 1.014 179 S CA 0.691 58.922 58.200 0.052 0.000 0.957 179 S CB -0.440 62.773 63.200 0.022 0.000 0.784 179 S HN 0.564 nan 8.310 nan 0.000 0.499 180 Q N -0.491 119.296 119.800 -0.023 0.000 2.369 180 Q HA 0.055 4.397 4.340 0.003 0.000 0.206 180 Q C 1.423 177.389 176.000 -0.057 0.000 0.963 180 Q CA 0.975 56.728 55.803 -0.083 0.000 0.894 180 Q CB -0.276 28.355 28.738 -0.178 0.000 0.965 180 Q HN 0.767 nan 8.270 nan 0.000 0.475 181 W N 0.738 122.029 121.300 -0.016 0.000 2.392 181 W HA -0.185 4.476 4.660 0.003 0.000 0.279 181 W C 2.607 179.098 176.519 -0.046 0.000 1.225 181 W CA 1.089 58.408 57.345 -0.043 0.000 1.233 181 W CB 0.079 29.489 29.460 -0.082 0.000 1.122 181 W HN 0.196 nan 8.180 nan 0.000 0.561 182 S N -0.614 115.206 115.700 0.201 0.000 2.423 182 S HA -0.151 4.320 4.470 0.003 0.000 0.231 182 S C 1.539 176.185 174.600 0.076 0.000 1.014 182 S CA 1.218 59.482 58.200 0.107 0.000 0.965 182 S CB -0.806 62.433 63.200 0.066 0.000 0.785 182 S HN 0.145 nan 8.310 nan 0.000 0.495 183 S N 0.544 116.284 115.700 0.067 0.000 2.614 183 S HA 0.446 4.917 4.470 0.003 0.000 0.230 183 S C 0.113 174.743 174.600 0.050 0.000 0.952 183 S CA -0.728 57.495 58.200 0.039 0.000 0.949 183 S CB -0.709 62.499 63.200 0.014 0.000 0.786 183 S HN 0.535 nan 8.310 nan 0.000 0.478 184 I N 2.018 122.650 120.570 0.104 0.000 2.405 184 I HA 0.386 4.557 4.170 0.003 0.000 0.280 184 I C 1.227 177.437 176.117 0.155 0.000 1.027 184 I CA -0.800 60.590 61.300 0.151 0.000 1.161 184 I CB 1.303 39.462 38.000 0.264 0.000 1.300 184 I HN 0.038 nan 8.210 nan 0.000 0.463 185 R N 2.734 123.284 120.500 0.084 0.000 2.117 185 R HA -0.179 4.163 4.340 0.003 0.000 0.243 185 R C 1.900 178.285 176.300 0.141 0.000 1.143 185 R CA 1.279 57.373 56.100 -0.011 0.000 0.968 185 R CB -0.111 30.052 30.300 -0.228 0.000 0.863 185 R HN 0.515 nan 8.270 nan 0.000 0.444 186 L N 0.531 121.893 121.223 0.232 0.000 2.275 186 L HA -0.110 4.232 4.340 0.003 0.000 0.215 186 L C 2.235 179.456 176.870 0.586 0.000 1.119 186 L CA 1.477 56.409 54.840 0.153 0.000 0.790 186 L CB -0.148 41.897 42.059 -0.023 0.000 0.919 186 L HN -0.053 nan 8.230 nan 0.000 0.443 187 R N -0.940 119.840 120.500 0.467 0.000 2.062 187 R HA 0.004 4.345 4.340 0.003 0.000 0.218 187 R C 2.406 178.756 176.300 0.084 0.000 1.161 187 R CA 1.798 57.985 56.100 0.146 0.000 0.994 187 R CB -1.096 29.151 30.300 -0.089 0.000 0.888 187 R HN 0.463 nan 8.270 nan 0.000 0.442 188 T N -1.708 112.904 114.554 0.098 0.000 2.788 188 T HA -0.027 4.324 4.350 0.003 0.000 0.268 188 T C 1.186 175.932 174.700 0.078 0.000 1.044 188 T CA 0.981 63.110 62.100 0.048 0.000 1.139 188 T CB -0.503 68.382 68.868 0.028 0.000 0.867 188 T HN 0.141 nan 8.240 nan 0.000 0.454 189 S N 1.522 117.316 115.700 0.157 0.000 2.537 189 S HA 0.211 4.683 4.470 0.003 0.000 0.286 189 S C 1.364 176.038 174.600 0.124 0.000 1.299 189 S CA -0.075 58.204 58.200 0.131 0.000 1.067 189 S CB 0.440 63.748 63.200 0.181 0.000 0.864 189 S HN 0.635 nan 8.310 nan 0.000 0.494 190 S N 3.391 119.105 115.700 0.022 0.000 2.603 190 S HA -0.013 4.459 4.470 0.003 0.000 0.220 190 S C 1.518 176.073 174.600 -0.075 0.000 0.967 190 S CA 0.452 58.655 58.200 0.006 0.000 0.920 190 S CB -0.312 62.886 63.200 -0.003 0.000 0.773 190 S HN 0.732 nan 8.310 nan 0.000 0.529 191 T N 1.985 116.394 114.554 -0.243 0.000 2.821 191 T HA 0.147 4.499 4.350 0.003 0.000 0.267 191 T C -0.048 174.313 174.700 -0.564 0.000 1.046 191 T CA 0.834 62.626 62.100 -0.512 0.000 1.139 191 T CB -0.340 68.013 68.868 -0.858 0.000 0.871 191 T HN 0.455 nan 8.240 nan 0.000 0.454 192 F N 2.359 122.347 119.950 0.063 0.000 2.408 192 F HA 0.400 4.928 4.527 0.002 0.000 0.344 192 F C 0.486 176.405 175.800 0.200 0.000 1.112 192 F CA -1.600 56.453 58.000 0.089 0.000 1.096 192 F CB 0.621 39.721 39.000 0.166 0.000 1.129 192 F HN 0.043 nan 8.300 nan 0.000 0.486 193 Q N 1.949 121.937 119.800 0.313 0.000 2.333 193 Q HA 0.405 4.747 4.340 0.003 0.000 0.265 193 Q C -1.936 174.236 176.000 0.286 0.000 0.989 193 Q CA -0.859 55.118 55.803 0.290 0.000 0.842 193 Q CB 1.146 29.977 28.738 0.154 0.000 1.262 193 Q HN 0.563 nan 8.270 nan 0.000 0.451 194 W N 4.411 125.740 121.300 0.048 0.000 2.433 194 W HA 0.291 4.953 4.660 0.003 0.000 0.331 194 W C 0.633 177.151 176.519 -0.001 0.000 1.110 194 W CA -0.705 56.653 57.345 0.022 0.000 1.450 194 W CB 0.268 29.720 29.460 -0.013 0.000 1.348 194 W HN 0.735 nan 8.180 nan 0.000 0.415 195 L N 3.204 124.505 121.223 0.129 0.000 2.141 195 L HA -0.064 4.277 4.340 0.003 0.000 0.209 195 L C 0.836 177.750 176.870 0.073 0.000 1.094 195 L CA 0.797 55.678 54.840 0.070 0.000 0.763 195 L CB -0.286 41.783 42.059 0.017 0.000 0.908 195 L HN 0.189 nan 8.230 nan 0.000 0.437 196 I N 2.102 122.727 120.570 0.091 0.000 2.306 196 I HA 0.267 4.439 4.170 0.003 0.000 0.288 196 I C -1.973 174.228 176.117 0.140 0.000 1.036 196 I CA -2.388 58.965 61.300 0.088 0.000 1.221 196 I CB 0.663 38.698 38.000 0.058 0.000 1.385 196 I HN -0.134 nan 8.210 nan 0.000 0.472 197 P HA 0.150 nan 4.420 nan 0.000 0.274 197 P C 0.046 177.375 177.300 0.048 0.000 1.246 197 P CA -0.203 62.924 63.100 0.046 0.000 0.795 197 P CB 1.367 33.075 31.700 0.013 0.000 1.006 198 D N -0.198 120.204 120.400 0.003 0.000 2.371 198 D HA -0.077 4.564 4.640 0.003 0.000 0.221 198 D C 1.387 177.709 176.300 0.037 0.000 0.986 198 D CA 1.077 55.105 54.000 0.046 0.000 0.899 198 D CB -0.146 40.663 40.800 0.014 0.000 0.902 198 D HN 0.407 nan 8.370 nan 0.000 0.530 199 S N -0.205 115.503 115.700 0.013 0.000 2.548 199 S HA 0.304 4.776 4.470 0.003 0.000 0.215 199 S C 1.064 175.667 174.600 0.005 0.000 0.976 199 S CA -0.499 57.703 58.200 0.003 0.000 0.908 199 S CB 0.349 63.544 63.200 -0.008 0.000 0.781 199 S HN 0.221 nan 8.310 nan 0.000 0.519 200 A N 1.777 124.609 122.820 0.020 0.000 2.371 200 A HA 0.494 4.816 4.320 0.003 0.000 0.257 200 A C -0.210 177.384 177.584 0.017 0.000 1.089 200 A CA -0.321 51.730 52.037 0.022 0.000 0.794 200 A CB 0.165 19.190 19.000 0.042 0.000 1.029 200 A HN 0.251 nan 8.150 nan 0.000 0.488 201 D N 0.762 121.174 120.400 0.020 0.000 2.349 201 D HA 0.398 5.039 4.640 0.003 0.000 0.232 201 D C 0.814 177.177 176.300 0.105 0.000 1.071 201 D CA 0.399 54.409 54.000 0.016 0.000 0.832 201 D CB 1.107 41.915 40.800 0.013 0.000 1.086 201 D HN 0.488 nan 8.370 nan 0.000 0.504 202 T N -0.430 114.158 114.554 0.057 0.000 3.132 202 T HA 0.190 4.541 4.350 0.003 0.000 0.274 202 T C 0.544 175.203 174.700 -0.069 0.000 1.011 202 T CA -0.241 61.954 62.100 0.159 0.000 0.899 202 T CB -0.191 68.789 68.868 0.188 0.000 1.089 202 T HN 0.335 nan 8.240 nan 0.000 0.543 203 T N -1.297 113.089 114.554 -0.280 0.000 2.895 203 T HA 0.778 5.130 4.350 0.003 0.000 0.283 203 T C 1.302 175.551 174.700 -0.752 0.000 1.014 203 T CA -0.288 61.528 62.100 -0.475 0.000 1.037 203 T CB 1.739 70.405 68.868 -0.337 0.000 1.006 203 T HN 0.097 nan 8.240 nan 0.000 0.468 204 A N 1.946 124.319 122.820 -0.746 0.000 2.123 204 A HA 0.257 4.579 4.320 0.003 0.000 0.214 204 A C 1.595 179.012 177.584 -0.278 0.000 1.152 204 A CA 0.791 52.444 52.037 -0.640 0.000 0.728 204 A CB -1.051 17.686 19.000 -0.439 0.000 0.814 204 A HN 1.107 nan 8.150 nan 0.000 0.464 205 T N -2.407 112.018 114.554 -0.214 0.000 2.698 205 T HA 0.268 4.619 4.350 0.003 0.000 0.295 205 T C 1.428 176.062 174.700 -0.110 0.000 1.007 205 T CA 0.332 62.361 62.100 -0.118 0.000 0.980 205 T CB 0.757 69.578 68.868 -0.078 0.000 1.036 205 T HN 0.469 nan 8.240 nan 0.000 0.526 206 S N 0.052 115.710 115.700 -0.070 0.000 2.382 206 S HA -0.055 4.417 4.470 0.003 0.000 0.228 206 S C 1.419 175.980 174.600 -0.065 0.000 1.027 206 S CA 0.857 59.023 58.200 -0.057 0.000 0.991 206 S CB -1.679 61.499 63.200 -0.037 0.000 0.823 206 S HN 1.247 nan 8.310 nan 0.000 0.469 207 T N 1.783 116.295 114.554 -0.070 0.000 2.939 207 T HA 0.041 4.392 4.350 0.003 0.000 0.319 207 T C 0.008 174.636 174.700 -0.121 0.000 1.082 207 T CA -0.252 61.797 62.100 -0.084 0.000 1.133 207 T CB 0.046 68.871 68.868 -0.071 0.000 1.019 207 T HN 0.303 nan 8.240 nan 0.000 0.548 208 N N 2.616 121.244 118.700 -0.120 0.000 3.112 208 N HA 0.263 5.005 4.740 0.003 0.000 0.270 208 N C -1.365 174.043 175.510 -0.169 0.000 1.385 208 N CA -0.579 52.398 53.050 -0.120 0.000 0.986 208 N CB -0.555 37.888 38.487 -0.073 0.000 1.261 208 N HN 0.660 nan 8.380 nan 0.000 0.495 209 c N 0.570 118.989 118.600 -0.302 0.000 2.561 209 c HA 0.758 5.329 4.570 0.003 0.000 0.319 209 c C 0.805 174.688 174.090 -0.344 0.000 1.198 209 c CA -1.041 55.029 56.329 -0.432 0.000 1.665 209 c CB 0.939 42.806 42.510 -1.073 0.000 2.258 209 c HN 0.630 nan 8.230 nan 0.000 0.493 210 A N 1.356 124.098 122.820 -0.130 0.000 3.157 210 A HA 0.446 4.768 4.320 0.003 0.000 0.276 210 A C 0.334 178.058 177.584 0.232 0.000 1.524 210 A CA -0.098 51.974 52.037 0.058 0.000 1.236 210 A CB -0.448 18.625 19.000 0.121 0.000 1.173 210 A HN 0.876 nan 8.150 nan 0.000 0.595 211 Y N 0.577 121.008 120.300 0.218 0.000 2.130 211 Y HA -0.079 4.472 4.550 0.003 0.000 0.287 211 Y C 0.558 176.594 175.900 0.227 0.000 1.124 211 Y CA 0.387 58.655 58.100 0.279 0.000 1.118 211 Y CB -0.684 37.987 38.460 0.352 0.000 0.994 211 Y HN 0.518 nan 8.280 nan 0.000 0.497 212 D N 1.156 121.763 120.400 0.346 0.000 2.351 212 D HA 0.309 4.951 4.640 0.003 0.000 0.251 212 D C 0.068 176.359 176.300 -0.015 0.000 1.137 212 D CA 0.104 54.180 54.000 0.127 0.000 0.879 212 D CB 0.739 41.644 40.800 0.176 0.000 1.181 212 D HN -0.075 nan 8.370 nan 0.000 0.448 213 R N 1.800 122.118 120.500 -0.304 0.000 2.799 213 R HA 0.633 4.975 4.340 0.003 0.000 0.270 213 R C -0.942 175.058 176.300 -0.501 0.000 1.010 213 R CA -0.853 55.024 56.100 -0.371 0.000 0.916 213 R CB 1.495 31.505 30.300 -0.485 0.000 1.228 213 R HN 0.443 nan 8.270 nan 0.000 0.469 214 I N 1.357 121.730 120.570 -0.328 0.000 2.500 214 I HA 0.321 4.493 4.170 0.003 0.000 0.286 214 I C -0.690 175.278 176.117 -0.248 0.000 1.063 214 I CA -0.897 60.255 61.300 -0.247 0.000 1.062 214 I CB 2.266 40.188 38.000 -0.130 0.000 1.223 214 I HN 0.053 nan 8.210 nan 0.000 0.435 215 V N 6.630 126.382 119.914 -0.270 0.000 2.513 215 V HA 0.602 4.724 4.120 0.003 0.000 0.299 215 V C -0.267 175.772 176.094 -0.092 0.000 1.035 215 V CA -0.761 61.343 62.300 -0.328 0.000 0.889 215 V CB 2.243 33.685 31.823 -0.635 0.000 0.988 215 V HN 0.506 nan 8.190 nan 0.000 0.440 216 V N 1.493 121.406 119.914 -0.001 0.000 2.709 216 V HA 1.043 5.164 4.120 0.003 0.000 0.308 216 V C -0.279 175.901 176.094 0.143 0.000 1.062 216 V CA -0.512 61.832 62.300 0.074 0.000 0.901 216 V CB 1.509 33.347 31.823 0.025 0.000 1.003 216 V HN 1.199 nan 8.190 nan 0.000 0.425 217 A N 3.116 126.035 122.820 0.164 0.000 2.354 217 A HA 1.064 5.386 4.320 0.003 0.000 0.321 217 A C 0.485 178.142 177.584 0.122 0.000 1.125 217 A CA -0.407 51.689 52.037 0.099 0.000 0.799 217 A CB 1.169 20.201 19.000 0.053 0.000 1.293 217 A HN 2.961 nan 8.150 nan 0.000 0.452 218 G N -0.152 108.702 108.800 0.090 0.000 2.862 218 G HA2 0.123 4.085 3.960 0.003 0.000 0.686 218 G HA3 0.123 4.085 3.960 0.003 0.000 0.686 218 G C 0.504 175.440 174.900 0.060 0.000 1.134 218 G CA 0.367 45.526 45.100 0.099 0.000 0.791 218 G HN 2.024 nan 8.290 nan 0.000 0.592 219 S N 1.780 117.509 115.700 0.047 0.000 2.461 219 S HA 0.084 4.556 4.470 0.003 0.000 0.228 219 S C 2.241 176.859 174.600 0.029 0.000 1.005 219 S CA 0.988 59.207 58.200 0.031 0.000 0.942 219 S CB 0.071 63.286 63.200 0.026 0.000 0.776 219 S HN 0.716 nan 8.310 nan 0.000 0.514 220 L N 0.983 122.230 121.223 0.040 0.000 1.988 220 L HA 0.028 4.370 4.340 0.003 0.000 0.207 220 L C 2.537 179.415 176.870 0.013 0.000 1.071 220 L CA 1.530 56.390 54.840 0.035 0.000 0.744 220 L CB -0.696 41.396 42.059 0.055 0.000 0.893 220 L HN 0.388 nan 8.230 nan 0.000 0.433 221 L N -0.244 120.987 121.223 0.013 0.000 1.956 221 L HA -0.339 4.003 4.340 0.003 0.000 0.216 221 L C 2.672 179.518 176.870 -0.040 0.000 1.073 221 L CA 1.780 56.594 54.840 -0.043 0.000 0.762 221 L CB -0.471 41.573 42.059 -0.024 0.000 0.889 221 L HN 0.450 nan 8.230 nan 0.000 0.433 222 Q N -0.620 119.176 119.800 -0.007 0.000 2.173 222 Q HA -0.256 4.085 4.340 0.003 0.000 0.208 222 Q C 2.090 178.086 176.000 -0.008 0.000 0.989 222 Q CA 2.199 58.001 55.803 -0.002 0.000 0.872 222 Q CB -0.242 28.505 28.738 0.015 0.000 0.909 222 Q HN 0.663 nan 8.270 nan 0.000 0.420 223 S N -0.534 115.164 115.700 -0.004 0.000 2.561 223 S HA -0.039 4.433 4.470 0.003 0.000 0.225 223 S C 1.755 176.346 174.600 -0.015 0.000 0.977 223 S CA 0.832 59.029 58.200 -0.004 0.000 0.926 223 S CB 0.109 63.311 63.200 0.003 0.000 0.769 223 S HN 0.334 nan 8.310 nan 0.000 0.533 224 S N 0.384 116.064 115.700 -0.032 0.000 2.535 224 S HA 0.269 4.741 4.470 0.003 0.000 0.214 224 S C 0.372 174.939 174.600 -0.055 0.000 0.980 224 S CA -0.358 57.814 58.200 -0.045 0.000 0.907 224 S CB -0.265 62.903 63.200 -0.054 0.000 0.790 224 S HN 0.266 nan 8.310 nan 0.000 0.510 225 V N 2.912 122.795 119.914 -0.051 0.000 2.555 225 V HA 0.250 4.371 4.120 0.003 0.000 0.286 225 V C 0.165 176.243 176.094 -0.026 0.000 1.044 225 V CA -0.519 61.753 62.300 -0.046 0.000 1.026 225 V CB 1.242 33.043 31.823 -0.037 0.000 0.981 225 V HN 0.323 nan 8.190 nan 0.000 0.480 226 V N 8.206 128.107 119.914 -0.022 0.000 2.389 226 V HA 0.221 4.343 4.120 0.003 0.000 0.264 226 V C -1.832 174.258 176.094 -0.007 0.000 1.049 226 V CA -1.667 60.626 62.300 -0.012 0.000 0.932 226 V CB 0.870 32.687 31.823 -0.009 0.000 1.011 226 V HN 0.784 nan 8.190 nan 0.000 0.475 227 P HA 0.103 nan 4.420 nan 0.000 0.264 227 P C 0.986 178.287 177.300 0.001 0.000 1.183 227 P CA 1.162 64.262 63.100 -0.000 0.000 0.763 227 P CB 0.719 32.420 31.700 0.001 0.000 0.807 228 G N 2.319 111.121 108.800 0.003 0.000 2.162 228 G HA2 -0.320 3.642 3.960 0.003 0.000 0.260 228 G HA3 -0.320 3.642 3.960 0.003 0.000 0.260 228 G C 1.019 175.922 174.900 0.006 0.000 0.976 228 G CA 0.610 45.712 45.100 0.004 0.000 0.655 228 G HN 0.699 nan 8.290 nan 0.000 0.533 229 S N -0.647 115.057 115.700 0.006 0.000 2.470 229 S HA 0.628 5.100 4.470 0.003 0.000 0.222 229 S C 1.460 176.067 174.600 0.013 0.000 1.024 229 S CA 1.337 59.543 58.200 0.010 0.000 0.931 229 S CB 0.205 63.408 63.200 0.005 0.000 0.791 229 S HN 1.881 nan 8.310 nan 0.000 0.513 230 A N 1.445 124.269 122.820 0.007 0.000 2.409 230 A HA 0.791 5.112 4.320 0.003 0.000 0.262 230 A C 0.276 177.869 177.584 0.015 0.000 1.113 230 A CA 0.114 52.154 52.037 0.005 0.000 0.790 230 A CB -0.031 18.969 19.000 -0.000 0.000 1.046 230 A HN 1.441 nan 8.150 nan 0.000 0.496 231 A N 3.415 126.249 122.820 0.023 0.000 2.549 231 A HA 0.741 5.063 4.320 0.003 0.000 0.291 231 A C -3.312 174.299 177.584 0.044 0.000 1.034 231 A CA -1.134 50.919 52.037 0.027 0.000 0.655 231 A CB 0.373 19.385 19.000 0.020 0.000 1.299 231 A HN 0.546 nan 8.150 nan 0.000 0.427 232 P HA 0.453 nan 4.420 nan 0.000 0.272 232 P C -0.913 176.390 177.300 0.005 0.000 1.230 232 P CA 0.101 63.234 63.100 0.055 0.000 0.788 232 P CB 0.232 31.976 31.700 0.073 0.000 0.949 233 F N 1.775 121.648 119.950 -0.129 0.000 2.366 233 F HA 0.323 4.852 4.527 0.003 0.000 0.366 233 F C -0.532 175.002 175.800 -0.443 0.000 1.096 233 F CA -1.057 56.834 58.000 -0.183 0.000 1.060 233 F CB 0.537 39.520 39.000 -0.027 0.000 1.282 233 F HN 0.082 nan 8.300 nan 0.000 0.450 234 D N 6.223 125.836 120.400 -1.311 0.000 2.393 234 D HA 0.071 4.712 4.640 0.003 0.000 0.232 234 D C 0.835 176.245 176.300 -1.482 0.000 1.192 234 D CA -0.414 52.526 54.000 -1.765 0.000 0.882 234 D CB 0.069 40.029 40.800 -1.401 0.000 1.038 234 D HN 0.436 nan 8.370 nan 0.000 0.499 235 F N 2.329 121.598 119.950 -1.135 0.000 2.325 235 F HA 0.002 4.530 4.527 0.002 0.000 0.299 235 F C 2.060 177.515 175.800 -0.575 0.000 1.090 235 F CA 0.286 57.698 58.000 -0.980 0.000 1.392 235 F CB -0.702 38.126 39.000 -0.286 0.000 1.053 235 F HN 0.384 nan 8.300 nan 0.000 0.521 236 Q N 1.577 120.986 119.800 -0.651 0.000 1.975 236 Q HA -0.181 4.161 4.340 0.003 0.000 0.205 236 Q C 2.424 178.270 176.000 -0.257 0.000 0.990 236 Q CA 2.140 57.757 55.803 -0.311 0.000 0.845 236 Q CB -0.511 28.064 28.738 -0.272 0.000 0.913 236 Q HN 0.472 nan 8.270 nan 0.000 0.420 237 A N 0.896 123.500 122.820 -0.359 0.000 1.858 237 A HA -0.141 4.181 4.320 0.003 0.000 0.216 237 A C 2.375 179.791 177.584 -0.280 0.000 1.190 237 A CA 2.034 53.900 52.037 -0.285 0.000 0.617 237 A CB -1.343 17.471 19.000 -0.309 0.000 0.827 237 A HN 0.629 nan 8.150 nan 0.000 0.443 238 A N -1.658 120.885 122.820 -0.462 0.000 1.940 238 A HA -0.099 4.223 4.320 0.003 0.000 0.219 238 A C 1.782 179.263 177.584 -0.172 0.000 1.176 238 A CA 1.760 53.565 52.037 -0.388 0.000 0.631 238 A CB -0.654 18.005 19.000 -0.568 0.000 0.814 238 A HN 0.633 nan 8.150 nan 0.000 0.446 239 Y N -0.835 119.453 120.300 -0.021 0.000 2.485 239 Y HA 0.406 4.957 4.550 0.002 0.000 0.260 239 Y C 1.633 177.527 175.900 -0.010 0.000 1.173 239 Y CA -0.926 57.186 58.100 0.020 0.000 1.252 239 Y CB -0.820 37.636 38.460 -0.006 0.000 1.123 239 Y HN 0.359 nan 8.280 nan 0.000 0.524 240 G N 1.681 110.518 108.800 0.061 0.000 2.393 240 G HA2 -0.282 3.679 3.960 0.003 0.000 0.299 240 G HA3 -0.282 3.679 3.960 0.003 0.000 0.299 240 G C -0.054 174.872 174.900 0.043 0.000 0.990 240 G CA 0.144 45.262 45.100 0.029 0.000 1.118 240 G HN 0.311 nan 8.290 nan 0.000 0.513 241 L N 0.150 121.387 121.223 0.023 0.000 2.416 241 L HA 0.572 4.913 4.340 0.003 0.000 0.262 241 L C 1.336 178.213 176.870 0.011 0.000 1.093 241 L CA -0.414 54.438 54.840 0.019 0.000 0.801 241 L CB 1.432 43.497 42.059 0.010 0.000 1.191 241 L HN 0.492 nan 8.230 nan 0.000 0.459 242 S N -0.420 115.294 115.700 0.023 0.000 2.610 242 S HA 0.126 4.598 4.470 0.003 0.000 0.273 242 S C 0.764 175.375 174.600 0.018 0.000 1.274 242 S CA -0.760 57.451 58.200 0.018 0.000 1.023 242 S CB 1.298 64.515 63.200 0.027 0.000 0.962 242 S HN 0.589 nan 8.310 nan 0.000 0.523 243 N N 1.384 120.088 118.700 0.006 0.000 2.091 243 N HA -0.177 4.564 4.740 0.003 0.000 0.193 243 N C 1.408 176.933 175.510 0.025 0.000 1.021 243 N CA 1.766 54.817 53.050 0.002 0.000 0.862 243 N CB -0.495 37.986 38.487 -0.009 0.000 1.018 243 N HN 0.766 nan 8.380 nan 0.000 0.429 244 E N -0.130 120.089 120.200 0.031 0.000 2.072 244 E HA -0.107 4.245 4.350 0.003 0.000 0.191 244 E C 1.811 178.450 176.600 0.065 0.000 0.985 244 E CA 0.798 57.224 56.400 0.042 0.000 0.801 244 E CB -0.231 29.492 29.700 0.038 0.000 0.750 244 E HN 0.305 nan 8.360 nan 0.000 0.452 245 M N 0.203 119.844 119.600 0.068 0.000 2.077 245 M HA -0.053 4.428 4.480 0.003 0.000 0.261 245 M C 1.995 178.375 176.300 0.133 0.000 1.070 245 M CA 1.835 57.188 55.300 0.089 0.000 1.125 245 M CB -0.556 32.089 32.600 0.075 0.000 1.339 245 M HN 0.091 nan 8.290 nan 0.000 0.409 246 A N 0.143 123.053 122.820 0.151 0.000 1.869 246 A HA -0.208 4.114 4.320 0.003 0.000 0.218 246 A C 2.034 179.801 177.584 0.305 0.000 1.203 246 A CA 2.163 54.369 52.037 0.283 0.000 0.638 246 A CB -1.336 17.716 19.000 0.087 0.000 0.831 246 A HN 0.527 nan 8.150 nan 0.000 0.450 247 L N -0.514 120.803 121.223 0.157 0.000 2.187 247 L HA -0.128 4.213 4.340 0.003 0.000 0.213 247 L C 2.913 179.868 176.870 0.141 0.000 1.100 247 L CA 1.717 56.636 54.840 0.131 0.000 0.765 247 L CB -0.798 41.300 42.059 0.066 0.000 0.904 247 L HN 0.429 nan 8.230 nan 0.000 0.437 248 A N -0.913 121.986 122.820 0.131 0.000 2.015 248 A HA -0.124 4.198 4.320 0.003 0.000 0.219 248 A C 2.298 179.949 177.584 0.112 0.000 1.163 248 A CA 1.484 53.584 52.037 0.105 0.000 0.646 248 A CB -0.528 18.527 19.000 0.092 0.000 0.806 248 A HN 0.398 nan 8.150 nan 0.000 0.448 249 I N -2.214 118.451 120.570 0.159 0.000 2.339 249 I HA 0.033 4.205 4.170 0.003 0.000 0.245 249 I C 0.918 177.123 176.117 0.146 0.000 1.096 249 I CA 1.042 62.415 61.300 0.121 0.000 1.408 249 I CB 0.201 38.231 38.000 0.049 0.000 1.092 249 I HN 0.308 nan 8.210 nan 0.000 0.423 250 S N -0.383 115.488 115.700 0.285 0.000 2.680 250 S HA 0.050 4.521 4.470 0.003 0.000 0.284 250 S C -0.892 173.901 174.600 0.322 0.000 1.055 250 S CA -0.617 57.762 58.200 0.299 0.000 0.849 250 S CB 0.835 64.237 63.200 0.336 0.000 1.068 250 S HN 0.371 nan 8.310 nan 0.000 0.453 251 D N 1.198 121.725 120.400 0.211 0.000 2.340 251 D HA 0.116 4.758 4.640 0.003 0.000 0.220 251 D C 0.363 176.598 176.300 -0.108 0.000 1.039 251 D CA 0.670 54.696 54.000 0.043 0.000 0.866 251 D CB -0.170 40.644 40.800 0.024 0.000 0.913 251 D HN 0.520 nan 8.370 nan 0.000 0.523 252 H N -0.808 118.330 119.070 0.113 0.000 2.731 252 H HA 0.312 4.870 4.556 0.002 0.000 0.368 252 H C -0.798 174.667 175.328 0.229 0.000 1.168 252 H CA -0.586 55.527 56.048 0.108 0.000 1.181 252 H CB 1.395 31.291 29.762 0.223 0.000 1.743 252 H HN -0.107 nan 8.280 nan 0.000 0.547 253 Y N 0.375 120.903 120.300 0.380 0.000 2.457 253 Y HA 0.268 4.820 4.550 0.003 0.000 0.333 253 Y C -1.968 174.041 175.900 0.180 0.000 1.119 253 Y CA -2.867 55.400 58.100 0.279 0.000 1.143 253 Y CB 0.559 39.037 38.460 0.029 0.000 1.230 253 Y HN 0.403 nan 8.280 nan 0.000 0.469 254 P HA 0.130 nan 4.420 nan 0.000 0.271 254 P C -1.038 176.313 177.300 0.084 0.000 1.218 254 P CA -0.221 62.842 63.100 -0.061 0.000 0.780 254 P CB 0.577 32.127 31.700 -0.250 0.000 0.901 255 V N -0.247 119.680 119.914 0.022 0.000 2.513 255 V HA 0.761 4.883 4.120 0.003 0.000 0.299 255 V C -0.252 175.788 176.094 -0.090 0.000 1.035 255 V CA -0.797 61.508 62.300 0.007 0.000 0.889 255 V CB 1.421 33.247 31.823 0.004 0.000 0.988 255 V HN 0.688 nan 8.190 nan 0.000 0.440 256 E N 3.067 123.228 120.200 -0.064 0.000 2.433 256 E HA 0.887 5.238 4.350 0.003 0.000 0.273 256 E C -1.495 175.077 176.600 -0.047 0.000 0.950 256 E CA -1.024 55.303 56.400 -0.121 0.000 0.796 256 E CB 2.745 32.406 29.700 -0.065 0.000 1.330 256 E HN 0.732 nan 8.360 nan 0.000 0.455 257 V N -0.287 119.598 119.914 -0.048 0.000 3.226 257 V HA 0.639 4.761 4.120 0.003 0.000 0.304 257 V C -1.706 174.379 176.094 -0.014 0.000 1.336 257 V CA -0.305 61.978 62.300 -0.028 0.000 1.066 257 V CB 2.708 34.499 31.823 -0.053 0.000 1.087 257 V HN 0.910 nan 8.190 nan 0.000 0.451 258 T N 4.148 118.691 114.554 -0.018 0.000 2.928 258 T HA 0.624 4.976 4.350 0.003 0.000 0.296 258 T C -0.913 173.763 174.700 -0.040 0.000 1.000 258 T CA -0.294 61.798 62.100 -0.014 0.000 0.989 258 T CB 1.165 70.037 68.868 0.006 0.000 1.005 258 T HN 0.599 nan 8.240 nan 0.000 0.442 259 L N 1.752 122.942 121.223 -0.056 0.000 2.344 259 L HA 0.768 5.110 4.340 0.003 0.000 0.272 259 L C 0.659 177.505 176.870 -0.041 0.000 1.035 259 L CA -0.775 54.017 54.840 -0.080 0.000 0.807 259 L CB 1.638 43.601 42.059 -0.160 0.000 1.237 259 L HN 0.522 nan 8.230 nan 0.000 0.442 260 T N 0.000 114.534 114.554 -0.034 0.000 3.816 260 T HA 0.000 4.352 4.350 0.003 0.000 0.228 260 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 260 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658