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 3d1l_1_A DATA FIRST_RESID 4 DATA SEQUENCE SIEDTPIVLI GAGNLATNLA KALYRKGFRI VQVYSRTEES ARELAQKVEA DATA SEQUENCE EYTTDLAEVN PYAKLYIVSL KDSAFAELLQ GIVEGKREEA LXVHTAGSIP DATA SEQUENCE XNVWEGHVPH YGVFYPXQTF XXXREVDFKE IPFFIEASST EDAAFLKAIA DATA SEQUENCE STLSNRVYDA DSEQRKSLHL AAVFTCNFTN HXYALAAELL KKYNLPFDVX DATA SEQUENCE LPLIDETARK VHELEPKTAQ TGPAIRYDEN VIGNHLRXLA DDPAXQRLYE DATA SEQUENCE LLSRSIHERQ 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.557 174.600 -0.072 0.000 1.055 4 S CA 0.000 58.157 58.200 -0.072 0.000 1.107 4 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 5 I N 2.425 122.935 120.570 -0.100 0.000 2.315 5 I HA 0.029 4.196 4.170 -0.005 0.000 0.248 5 I C 1.515 177.456 176.117 -0.293 0.000 1.117 5 I CA 1.748 62.994 61.300 -0.089 0.000 1.404 5 I CB -0.011 37.941 38.000 -0.081 0.000 1.071 5 I HN 0.396 nan 8.210 nan 0.000 0.419 6 E N 0.659 120.499 120.200 -0.601 0.000 2.515 6 E HA -0.146 4.201 4.350 -0.005 0.000 0.201 6 E C 0.614 176.902 176.600 -0.520 0.000 1.071 6 E CA 0.500 56.222 56.400 -1.129 0.000 0.880 6 E CB -0.131 29.055 29.700 -0.856 0.000 0.828 6 E HN 0.441 nan 8.360 nan 0.000 0.540 7 D N 0.078 120.336 120.400 -0.236 0.000 2.370 7 D HA 0.017 4.654 4.640 -0.005 0.000 0.230 7 D C -0.413 175.903 176.300 0.027 0.000 1.143 7 D CA 0.243 54.195 54.000 -0.080 0.000 0.834 7 D CB 0.310 41.077 40.800 -0.056 0.000 0.944 7 D HN -0.041 nan 8.370 nan 0.000 0.504 8 T N 3.881 118.500 114.554 0.108 0.000 2.723 8 T HA 0.204 4.551 4.350 -0.005 0.000 0.297 8 T C -2.319 172.492 174.700 0.185 0.000 0.925 8 T CA -1.312 60.924 62.100 0.227 0.000 1.030 8 T CB 1.473 70.591 68.868 0.418 0.000 0.905 8 T HN 0.037 nan 8.240 nan 0.000 0.502 9 P HA 0.289 nan 4.420 nan 0.000 0.271 9 P C -0.621 176.666 177.300 -0.021 0.000 1.220 9 P CA -0.134 62.994 63.100 0.048 0.000 0.768 9 P CB 0.676 32.391 31.700 0.026 0.000 0.848 10 I N 2.761 123.304 120.570 -0.045 0.000 2.509 10 I HA 0.381 4.548 4.170 -0.005 0.000 0.293 10 I C -0.103 175.894 176.117 -0.200 0.000 1.020 10 I CA -1.214 59.993 61.300 -0.154 0.000 1.088 10 I CB 2.475 40.403 38.000 -0.121 0.000 1.267 10 I HN 0.008 nan 8.210 nan 0.000 0.430 11 V N 6.520 126.217 119.914 -0.362 0.000 2.628 11 V HA 0.488 4.606 4.120 -0.005 0.000 0.306 11 V C -0.281 175.759 176.094 -0.090 0.000 1.045 11 V CA -0.620 61.543 62.300 -0.229 0.000 0.905 11 V CB 2.237 33.875 31.823 -0.309 0.000 0.997 11 V HN 0.441 nan 8.190 nan 0.000 0.436 12 L N 5.140 126.379 121.223 0.027 0.000 2.313 12 L HA 0.570 4.908 4.340 -0.005 0.000 0.283 12 L C -0.805 176.169 176.870 0.174 0.000 1.013 12 L CA -0.492 54.393 54.840 0.076 0.000 0.816 12 L CB 1.650 43.743 42.059 0.057 0.000 1.236 12 L HN 0.369 nan 8.230 nan 0.000 0.419 13 I N 3.391 124.078 120.570 0.194 0.000 2.371 13 I HA 0.606 4.774 4.170 -0.005 0.000 0.282 13 I C 0.542 176.812 176.117 0.256 0.000 1.031 13 I CA -0.330 61.139 61.300 0.281 0.000 1.180 13 I CB 0.404 38.511 38.000 0.177 0.000 1.336 13 I HN 0.768 nan 8.210 nan 0.000 0.467 14 G N 4.547 113.526 108.800 0.299 0.000 3.055 14 G HA2 0.215 4.172 3.960 -0.005 0.000 0.685 14 G HA3 0.215 4.172 3.960 -0.005 0.000 0.685 14 G C -0.441 174.512 174.900 0.088 0.000 1.212 14 G CA -0.334 44.859 45.100 0.155 0.000 0.822 14 G HN 0.856 nan 8.290 nan 0.000 0.610 15 A N 1.250 124.093 122.820 0.038 0.000 2.643 15 A HA 0.799 5.116 4.320 -0.005 0.000 0.295 15 A C 1.343 178.940 177.584 0.021 0.000 1.065 15 A CA 1.154 53.203 52.037 0.021 0.000 0.986 15 A CB -0.109 18.881 19.000 -0.017 0.000 1.212 15 A HN 2.188 nan 8.150 nan 0.000 0.516 16 G N -0.317 108.506 108.800 0.038 0.000 2.486 16 G HA2 0.067 4.024 3.960 -0.005 0.000 0.272 16 G HA3 0.067 4.024 3.960 -0.005 0.000 0.272 16 G C 0.958 175.890 174.900 0.054 0.000 1.426 16 G CA 0.224 45.348 45.100 0.040 0.000 1.058 16 G HN 0.331 nan 8.290 nan 0.000 0.531 17 N N -1.297 117.438 118.700 0.058 0.000 2.080 17 N HA -0.121 4.616 4.740 -0.005 0.000 0.189 17 N C 2.318 177.889 175.510 0.101 0.000 1.036 17 N CA 1.198 54.288 53.050 0.065 0.000 0.846 17 N CB -0.147 38.372 38.487 0.053 0.000 1.015 17 N HN 0.262 nan 8.380 nan 0.000 0.423 18 L N 1.805 123.099 121.223 0.119 0.000 2.012 18 L HA -0.068 4.270 4.340 -0.005 0.000 0.210 18 L C 2.409 179.389 176.870 0.183 0.000 1.073 18 L CA 2.014 56.959 54.840 0.176 0.000 0.748 18 L CB -1.280 40.879 42.059 0.167 0.000 0.891 18 L HN 0.187 nan 8.230 nan 0.000 0.431 19 A N -1.470 121.429 122.820 0.132 0.000 1.892 19 A HA -0.271 4.046 4.320 -0.005 0.000 0.218 19 A C 2.266 179.913 177.584 0.105 0.000 1.188 19 A CA 2.642 54.744 52.037 0.109 0.000 0.631 19 A CB -1.356 17.695 19.000 0.085 0.000 0.822 19 A HN 0.556 nan 8.150 nan 0.000 0.447 20 T N 0.754 115.368 114.554 0.099 0.000 2.622 20 T HA -0.165 4.182 4.350 -0.005 0.000 0.266 20 T C 1.878 176.662 174.700 0.140 0.000 1.047 20 T CA 1.513 63.668 62.100 0.090 0.000 1.159 20 T CB -0.517 68.391 68.868 0.065 0.000 0.863 20 T HN 0.559 nan 8.240 nan 0.000 0.422 21 N N 1.300 120.118 118.700 0.196 0.000 2.061 21 N HA -0.088 4.650 4.740 -0.005 0.000 0.193 21 N C 1.761 177.545 175.510 0.455 0.000 1.030 21 N CA 0.895 54.137 53.050 0.320 0.000 0.856 21 N CB -0.748 37.942 38.487 0.338 0.000 1.023 21 N HN 0.144 nan 8.380 nan 0.000 0.424 22 L N 1.215 122.632 121.223 0.323 0.000 1.994 22 L HA -0.048 4.289 4.340 -0.005 0.000 0.208 22 L C 2.314 179.213 176.870 0.047 0.000 1.071 22 L CA 1.581 56.454 54.840 0.055 0.000 0.745 22 L CB -1.249 40.829 42.059 0.031 0.000 0.892 22 L HN 0.158 nan 8.230 nan 0.000 0.431 23 A N -0.876 121.987 122.820 0.071 0.000 1.892 23 A HA -0.296 4.021 4.320 -0.005 0.000 0.218 23 A C 2.368 180.025 177.584 0.121 0.000 1.188 23 A CA 2.236 54.308 52.037 0.058 0.000 0.631 23 A CB -0.564 18.462 19.000 0.044 0.000 0.822 23 A HN 0.441 nan 8.150 nan 0.000 0.447 24 K N -0.551 119.939 120.400 0.149 0.000 2.032 24 K HA -0.089 4.228 4.320 -0.005 0.000 0.209 24 K C 2.344 179.088 176.600 0.240 0.000 1.048 24 K CA 1.275 57.685 56.287 0.205 0.000 0.927 24 K CB -0.363 32.239 32.500 0.171 0.000 0.712 24 K HN 0.458 nan 8.250 nan 0.000 0.441 25 A N 1.203 124.156 122.820 0.222 0.000 1.902 25 A HA -0.158 4.159 4.320 -0.005 0.000 0.217 25 A C 2.133 179.799 177.584 0.137 0.000 1.181 25 A CA 1.334 53.494 52.037 0.204 0.000 0.623 25 A CB -0.687 18.499 19.000 0.309 0.000 0.818 25 A HN 0.175 nan 8.150 nan 0.000 0.443 26 L N -2.153 119.116 121.223 0.077 0.000 1.989 26 L HA -0.225 4.112 4.340 -0.005 0.000 0.211 26 L C 2.603 179.635 176.870 0.271 0.000 1.071 26 L CA 2.002 56.872 54.840 0.051 0.000 0.749 26 L CB -0.709 41.235 42.059 -0.191 0.000 0.890 26 L HN 0.592 nan 8.230 nan 0.000 0.431 27 Y N 0.955 121.325 120.300 0.116 0.000 2.151 27 Y HA -0.275 4.272 4.550 -0.005 0.000 0.284 27 Y C 2.712 178.672 175.900 0.101 0.000 1.166 27 Y CA 1.564 59.732 58.100 0.114 0.000 1.163 27 Y CB -0.212 38.293 38.460 0.076 0.000 0.974 27 Y HN 0.011 nan 8.280 nan 0.000 0.511 28 R N -0.227 120.287 120.500 0.024 0.000 2.115 28 R HA -0.093 4.244 4.340 -0.005 0.000 0.230 28 R C 1.882 178.149 176.300 -0.055 0.000 1.111 28 R CA 1.092 57.146 56.100 -0.075 0.000 0.976 28 R CB -0.095 30.230 30.300 0.043 0.000 0.870 28 R HN 0.175 nan 8.270 nan 0.000 0.445 29 K N -0.654 119.774 120.400 0.046 0.000 2.432 29 K HA 0.047 4.364 4.320 -0.005 0.000 0.196 29 K C 1.110 177.690 176.600 -0.034 0.000 1.038 29 K CA 0.921 57.241 56.287 0.056 0.000 0.986 29 K CB 0.738 33.343 32.500 0.175 0.000 0.782 29 K HN 0.452 nan 8.250 nan 0.000 0.485 30 G N 0.574 109.337 108.800 -0.062 0.000 2.205 30 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.180 30 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.180 30 G C -0.142 174.648 174.900 -0.183 0.000 1.004 30 G CA -0.685 44.309 45.100 -0.177 0.000 0.670 30 G HN 0.122 nan 8.290 nan 0.000 0.496 31 F N 1.287 121.210 119.950 -0.045 0.000 2.429 31 F HA 0.571 5.095 4.527 -0.004 0.000 0.348 31 F C 1.257 177.092 175.800 0.058 0.000 1.109 31 F CA -0.301 57.695 58.000 -0.007 0.000 1.232 31 F CB 0.797 39.788 39.000 -0.016 0.000 1.157 31 F HN -0.039 nan 8.300 nan 0.000 0.564 32 R N 3.314 123.947 120.500 0.222 0.000 2.216 32 R HA 0.441 4.778 4.340 -0.005 0.000 0.332 32 R C -1.141 175.257 176.300 0.164 0.000 1.056 32 R CA -0.504 55.703 56.100 0.178 0.000 0.901 32 R CB 0.266 30.628 30.300 0.102 0.000 1.039 32 R HN 0.569 nan 8.270 nan 0.000 0.456 33 I N 5.789 126.449 120.570 0.150 0.000 2.297 33 I HA 0.015 4.182 4.170 -0.005 0.000 0.291 33 I C 1.363 177.507 176.117 0.045 0.000 1.033 33 I CA -0.189 61.152 61.300 0.069 0.000 1.253 33 I CB 1.822 39.851 38.000 0.048 0.000 1.396 33 I HN 0.538 nan 8.210 nan 0.000 0.476 34 V N 2.500 122.428 119.914 0.024 0.000 2.591 34 V HA 0.096 4.213 4.120 -0.005 0.000 0.249 34 V C 0.620 176.736 176.094 0.036 0.000 1.053 34 V CA 0.879 63.196 62.300 0.029 0.000 1.068 34 V CB -0.509 31.327 31.823 0.023 0.000 0.689 34 V HN 0.828 nan 8.190 nan 0.000 0.462 35 Q N -0.795 119.027 119.800 0.038 0.000 2.438 35 Q HA 0.581 4.918 4.340 -0.005 0.000 0.272 35 Q C -2.227 173.826 176.000 0.088 0.000 0.994 35 Q CA -0.500 55.345 55.803 0.071 0.000 0.887 35 Q CB 2.962 31.751 28.738 0.086 0.000 1.432 35 Q HN 0.215 nan 8.270 nan 0.000 0.392 36 V N 3.195 123.184 119.914 0.125 0.000 2.495 36 V HA 0.434 4.552 4.120 -0.005 0.000 0.298 36 V C -1.004 175.209 176.094 0.199 0.000 1.031 36 V CA -0.708 61.674 62.300 0.137 0.000 0.871 36 V CB 1.331 33.208 31.823 0.090 0.000 0.988 36 V HN 0.743 nan 8.190 nan 0.000 0.432 37 Y N 3.532 123.890 120.300 0.097 0.000 2.420 37 Y HA 0.769 5.316 4.550 -0.005 0.000 0.334 37 Y C 0.074 176.024 175.900 0.083 0.000 1.094 37 Y CA 0.017 58.178 58.100 0.101 0.000 1.126 37 Y CB 1.920 40.442 38.460 0.102 0.000 1.217 37 Y HN 0.667 nan 8.280 nan 0.000 0.462 38 S N 4.257 119.377 115.700 -0.967 0.000 2.570 38 S HA 0.290 4.758 4.470 -0.005 0.000 0.270 38 S C 0.361 174.415 174.600 -0.909 0.000 1.149 38 S CA -0.769 56.960 58.200 -0.785 0.000 0.837 38 S CB 1.645 64.676 63.200 -0.281 0.000 1.124 38 S HN 0.950 nan 8.310 nan 0.000 0.465 39 R N 0.853 121.082 120.500 -0.452 0.000 2.081 39 R HA -0.040 4.297 4.340 -0.005 0.000 0.235 39 R C 0.627 176.847 176.300 -0.133 0.000 1.131 39 R CA 2.090 58.077 56.100 -0.190 0.000 0.960 39 R CB -0.506 29.780 30.300 -0.023 0.000 0.856 39 R HN 0.724 nan 8.270 nan 0.000 0.436 40 T N -2.056 112.423 114.554 -0.125 0.000 2.859 40 T HA 0.211 4.559 4.350 -0.005 0.000 0.281 40 T C 0.652 175.303 174.700 -0.083 0.000 1.005 40 T CA -0.999 61.056 62.100 -0.075 0.000 1.025 40 T CB 1.968 70.805 68.868 -0.052 0.000 0.977 40 T HN 0.042 nan 8.240 nan 0.000 0.458 41 E N 1.333 121.506 120.200 -0.044 0.000 2.065 41 E HA -0.244 4.103 4.350 -0.005 0.000 0.201 41 E C 1.734 178.272 176.600 -0.103 0.000 1.016 41 E CA 1.767 58.150 56.400 -0.028 0.000 0.818 41 E CB -0.043 29.662 29.700 0.008 0.000 0.749 41 E HN 0.935 nan 8.360 nan 0.000 0.453 42 E N 0.045 120.190 120.200 -0.091 0.000 2.038 42 E HA -0.170 4.177 4.350 -0.005 0.000 0.195 42 E C 2.227 178.746 176.600 -0.135 0.000 1.000 42 E CA 1.511 57.844 56.400 -0.112 0.000 0.803 42 E CB 0.042 29.699 29.700 -0.072 0.000 0.750 42 E HN 0.043 nan 8.360 nan 0.000 0.448 43 S N 0.307 115.944 115.700 -0.106 0.000 2.359 43 S HA -0.227 4.240 4.470 -0.005 0.000 0.224 43 S C 2.014 176.542 174.600 -0.120 0.000 1.035 43 S CA 1.195 59.336 58.200 -0.097 0.000 1.018 43 S CB -0.337 62.815 63.200 -0.079 0.000 0.876 43 S HN 0.474 nan 8.310 nan 0.000 0.448 44 A N 1.839 124.576 122.820 -0.138 0.000 1.877 44 A HA -0.122 4.195 4.320 -0.005 0.000 0.216 44 A C 2.119 179.578 177.584 -0.208 0.000 1.186 44 A CA 1.515 53.489 52.037 -0.105 0.000 0.620 44 A CB -0.595 18.390 19.000 -0.025 0.000 0.822 44 A HN 0.409 nan 8.150 nan 0.000 0.443 45 R N -0.184 120.000 120.500 -0.527 0.000 2.083 45 R HA -0.193 4.144 4.340 -0.005 0.000 0.237 45 R C 2.190 178.258 176.300 -0.387 0.000 1.137 45 R CA 1.966 57.526 56.100 -0.901 0.000 0.951 45 R CB -0.410 29.304 30.300 -0.976 0.000 0.851 45 R HN 0.731 nan 8.270 nan 0.000 0.434 46 E N 0.153 120.202 120.200 -0.252 0.000 2.023 46 E HA -0.239 4.108 4.350 -0.005 0.000 0.196 46 E C 2.067 178.603 176.600 -0.108 0.000 1.003 46 E CA 1.565 57.877 56.400 -0.148 0.000 0.809 46 E CB -0.142 29.494 29.700 -0.107 0.000 0.755 46 E HN 0.234 nan 8.360 nan 0.000 0.449 47 L N 0.801 121.971 121.223 -0.090 0.000 2.017 47 L HA -0.070 4.267 4.340 -0.005 0.000 0.208 47 L C 2.242 179.073 176.870 -0.065 0.000 1.073 47 L CA 2.238 57.044 54.840 -0.057 0.000 0.745 47 L CB -0.860 41.183 42.059 -0.027 0.000 0.894 47 L HN 0.172 nan 8.230 nan 0.000 0.432 48 A N -1.141 121.647 122.820 -0.055 0.000 1.978 48 A HA -0.272 4.045 4.320 -0.005 0.000 0.220 48 A C 2.185 179.741 177.584 -0.047 0.000 1.170 48 A CA 1.905 53.934 52.037 -0.013 0.000 0.636 48 A CB -0.584 18.479 19.000 0.106 0.000 0.810 48 A HN 0.696 nan 8.150 nan 0.000 0.448 49 Q N -0.788 118.969 119.800 -0.073 0.000 2.297 49 Q HA -0.066 4.271 4.340 -0.005 0.000 0.204 49 Q C 1.699 177.639 176.000 -0.101 0.000 0.962 49 Q CA 1.192 56.954 55.803 -0.069 0.000 0.879 49 Q CB -0.064 28.632 28.738 -0.070 0.000 0.947 49 Q HN 0.639 nan 8.270 nan 0.000 0.462 50 K N 0.079 120.406 120.400 -0.123 0.000 2.365 50 K HA -0.028 4.289 4.320 -0.005 0.000 0.197 50 K C 1.320 177.715 176.600 -0.341 0.000 1.042 50 K CA 0.911 57.114 56.287 -0.141 0.000 0.987 50 K CB 0.652 33.104 32.500 -0.079 0.000 0.779 50 K HN 0.119 nan 8.250 nan 0.000 0.484 51 V N -2.950 116.681 119.914 -0.472 0.000 3.276 51 V HA 0.202 4.320 4.120 -0.005 0.000 0.319 51 V C -0.608 175.026 176.094 -0.767 0.000 1.476 51 V CA -0.610 61.077 62.300 -1.023 0.000 1.097 51 V CB -0.193 31.314 31.823 -0.527 0.000 0.988 51 V HN 0.226 nan 8.190 nan 0.000 0.473 52 E N -0.020 119.953 120.200 -0.377 0.000 2.416 52 E HA -0.193 4.154 4.350 -0.005 0.000 0.249 52 E C 0.412 176.986 176.600 -0.044 0.000 1.124 52 E CA 0.663 56.990 56.400 -0.123 0.000 0.732 52 E CB -1.640 28.055 29.700 -0.007 0.000 1.286 52 E HN 1.137 nan 8.360 nan 0.000 0.394 53 A N 0.745 123.542 122.820 -0.038 0.000 2.337 53 A HA 0.528 4.845 4.320 -0.005 0.000 0.331 53 A C 0.392 178.021 177.584 0.076 0.000 1.137 53 A CA -0.739 51.309 52.037 0.019 0.000 0.807 53 A CB 1.113 20.120 19.000 0.012 0.000 1.250 53 A HN 0.101 nan 8.150 nan 0.000 0.468 54 E N -0.160 120.081 120.200 0.068 0.000 2.409 54 E HA 0.347 4.694 4.350 -0.005 0.000 0.257 54 E C -1.179 175.504 176.600 0.138 0.000 1.150 54 E CA 0.461 56.895 56.400 0.058 0.000 0.942 54 E CB 0.613 30.311 29.700 -0.002 0.000 0.979 54 E HN 0.588 nan 8.360 nan 0.000 0.447 55 Y N -2.514 117.800 120.300 0.024 0.000 2.524 55 Y HA 0.684 5.231 4.550 -0.004 0.000 0.347 55 Y C -0.475 175.451 175.900 0.043 0.000 1.005 55 Y CA -0.907 57.208 58.100 0.026 0.000 1.025 55 Y CB 1.749 40.208 38.460 -0.001 0.000 1.275 55 Y HN 0.301 nan 8.280 nan 0.000 0.460 56 T N 0.560 115.229 114.554 0.191 0.000 2.864 56 T HA 0.391 4.738 4.350 -0.005 0.000 0.299 56 T C -0.368 174.425 174.700 0.155 0.000 1.166 56 T CA -0.182 62.004 62.100 0.143 0.000 1.007 56 T CB 2.045 71.000 68.868 0.145 0.000 1.219 56 T HN 0.909 nan 8.240 nan 0.000 0.506 57 T N 1.199 115.835 114.554 0.138 0.000 3.004 57 T HA 0.281 4.629 4.350 -0.005 0.000 0.266 57 T C -0.739 174.105 174.700 0.241 0.000 0.986 57 T CA -0.082 62.050 62.100 0.054 0.000 0.902 57 T CB 0.015 68.910 68.868 0.046 0.000 1.118 57 T HN 0.524 nan 8.240 nan 0.000 0.522 58 D N 0.851 121.421 120.400 0.284 0.000 2.492 58 D HA 0.311 4.948 4.640 -0.005 0.000 0.248 58 D C 1.085 177.507 176.300 0.203 0.000 1.101 58 D CA -0.499 53.638 54.000 0.229 0.000 0.840 58 D CB 1.218 42.092 40.800 0.123 0.000 1.209 58 D HN 0.086 nan 8.370 nan 0.000 0.524 59 L N 2.715 123.998 121.223 0.100 0.000 2.191 59 L HA -0.091 4.246 4.340 -0.005 0.000 0.212 59 L C 2.188 179.051 176.870 -0.012 0.000 1.103 59 L CA 1.116 55.913 54.840 -0.071 0.000 0.769 59 L CB -0.179 41.776 42.059 -0.173 0.000 0.908 59 L HN 0.493 nan 8.230 nan 0.000 0.438 60 A N -0.598 122.236 122.820 0.023 0.000 2.119 60 A HA -0.101 4.216 4.320 -0.005 0.000 0.217 60 A C 1.818 179.426 177.584 0.039 0.000 1.153 60 A CA 1.010 53.060 52.037 0.023 0.000 0.692 60 A CB -0.114 18.902 19.000 0.025 0.000 0.799 60 A HN 0.342 nan 8.150 nan 0.000 0.458 61 E N -0.136 120.099 120.200 0.058 0.000 2.476 61 E HA 0.159 4.507 4.350 -0.005 0.000 0.196 61 E C -0.183 176.468 176.600 0.086 0.000 1.029 61 E CA -0.120 56.320 56.400 0.065 0.000 0.896 61 E CB -0.053 29.683 29.700 0.060 0.000 1.012 61 E HN 0.275 nan 8.360 nan 0.000 0.475 62 V N 3.231 123.198 119.914 0.089 0.000 2.585 62 V HA -0.047 4.071 4.120 -0.005 0.000 0.296 62 V C 0.924 177.105 176.094 0.143 0.000 1.035 62 V CA -0.358 62.017 62.300 0.124 0.000 1.084 62 V CB 0.445 32.327 31.823 0.098 0.000 0.953 62 V HN 0.204 nan 8.190 nan 0.000 0.483 63 N N 7.509 126.318 118.700 0.181 0.000 2.411 63 N HA 0.024 4.762 4.740 -0.005 0.000 0.265 63 N C -1.633 174.046 175.510 0.282 0.000 1.266 63 N CA -0.883 52.295 53.050 0.214 0.000 0.889 63 N CB 1.589 40.187 38.487 0.184 0.000 1.069 63 N HN 0.391 nan 8.380 nan 0.000 0.476 64 P HA 0.053 nan 4.420 nan 0.000 0.251 64 P C -0.109 177.144 177.300 -0.079 0.000 1.223 64 P CA 0.792 63.907 63.100 0.025 0.000 0.796 64 P CB 0.056 31.669 31.700 -0.144 0.000 1.068 65 Y N -0.562 119.840 120.300 0.169 0.000 2.555 65 Y HA 0.483 5.030 4.550 -0.004 0.000 0.259 65 Y C 1.402 177.366 175.900 0.108 0.000 1.179 65 Y CA -0.721 57.451 58.100 0.120 0.000 1.230 65 Y CB -0.097 38.402 38.460 0.064 0.000 1.146 65 Y HN -0.108 nan 8.280 nan 0.000 0.526 66 A N 0.530 123.478 122.820 0.214 0.000 2.346 66 A HA 0.205 4.522 4.320 -0.005 0.000 0.252 66 A C 1.471 179.068 177.584 0.022 0.000 1.089 66 A CA -0.263 51.765 52.037 -0.015 0.000 0.797 66 A CB 0.632 19.407 19.000 -0.376 0.000 1.047 66 A HN 0.235 nan 8.150 nan 0.000 0.494 67 K N -0.753 119.624 120.400 -0.039 0.000 2.211 67 K HA 0.179 4.496 4.320 -0.005 0.000 0.201 67 K C -0.183 176.405 176.600 -0.020 0.000 1.052 67 K CA 0.924 57.197 56.287 -0.022 0.000 0.973 67 K CB -0.265 32.230 32.500 -0.009 0.000 0.766 67 K HN 0.531 nan 8.250 nan 0.000 0.466 68 L N 0.739 121.892 121.223 -0.117 0.000 2.436 68 L HA 0.415 4.752 4.340 -0.005 0.000 0.268 68 L C -1.944 174.732 176.870 -0.324 0.000 0.974 68 L CA -0.732 54.047 54.840 -0.101 0.000 0.826 68 L CB 1.564 43.587 42.059 -0.060 0.000 1.291 68 L HN 0.039 nan 8.230 nan 0.000 0.406 69 Y N 5.573 125.817 120.300 -0.093 0.000 2.328 69 Y HA 0.599 5.146 4.550 -0.005 0.000 0.336 69 Y C -0.244 175.609 175.900 -0.079 0.000 0.960 69 Y CA -0.523 57.535 58.100 -0.069 0.000 1.134 69 Y CB 1.674 40.098 38.460 -0.061 0.000 1.166 69 Y HN 0.387 nan 8.280 nan 0.000 0.464 70 I N 4.976 125.568 120.570 0.036 0.000 2.330 70 I HA 0.293 4.461 4.170 -0.005 0.000 0.286 70 I C -0.853 175.320 176.117 0.093 0.000 1.025 70 I CA -0.779 60.533 61.300 0.019 0.000 1.197 70 I CB 0.805 38.765 38.000 -0.067 0.000 1.358 70 I HN 0.262 nan 8.210 nan 0.000 0.467 71 V N 5.303 125.290 119.914 0.122 0.000 2.383 71 V HA 0.204 4.321 4.120 -0.005 0.000 0.275 71 V C 0.852 176.942 176.094 -0.008 0.000 1.036 71 V CA -0.154 62.175 62.300 0.048 0.000 0.889 71 V CB 1.344 33.161 31.823 -0.011 0.000 0.985 71 V HN 0.897 nan 8.190 nan 0.000 0.459 72 S N 4.017 119.716 115.700 -0.002 0.000 2.749 72 S HA 0.399 4.867 4.470 -0.005 0.000 0.246 72 S C 0.061 174.660 174.600 -0.003 0.000 1.023 72 S CA -0.448 57.767 58.200 0.024 0.000 1.012 72 S CB -0.211 63.040 63.200 0.085 0.000 0.942 72 S HN 0.454 nan 8.310 nan 0.000 0.531 73 L N 2.177 123.357 121.223 -0.071 0.000 2.461 73 L HA 0.258 4.596 4.340 -0.005 0.000 0.272 73 L C 0.751 177.638 176.870 0.029 0.000 1.197 73 L CA -0.243 54.600 54.840 0.005 0.000 0.836 73 L CB 0.403 42.489 42.059 0.045 0.000 1.105 73 L HN 0.191 nan 8.230 nan 0.000 0.477 74 K N 1.407 121.850 120.400 0.073 0.000 2.286 74 K HA -0.029 4.288 4.320 -0.005 0.000 0.256 74 K C 0.638 177.309 176.600 0.119 0.000 0.999 74 K CA -0.666 55.669 56.287 0.079 0.000 0.908 74 K CB 0.490 33.025 32.500 0.059 0.000 0.981 74 K HN 0.518 nan 8.250 nan 0.000 0.500 75 D N 0.710 121.163 120.400 0.088 0.000 2.177 75 D HA -0.226 4.411 4.640 -0.005 0.000 0.189 75 D C 1.863 178.184 176.300 0.035 0.000 1.002 75 D CA 1.783 55.824 54.000 0.067 0.000 0.845 75 D CB -0.323 40.484 40.800 0.011 0.000 0.960 75 D HN 0.474 nan 8.370 nan 0.000 0.447 76 S N 0.035 115.745 115.700 0.017 0.000 2.348 76 S HA -0.146 4.321 4.470 -0.005 0.000 0.221 76 S C 2.070 176.680 174.600 0.016 0.000 1.033 76 S CA 1.770 59.967 58.200 -0.005 0.000 1.010 76 S CB -0.278 62.921 63.200 -0.002 0.000 0.891 76 S HN 0.309 nan 8.310 nan 0.000 0.442 77 A N 0.612 123.469 122.820 0.061 0.000 1.940 77 A HA -0.050 4.268 4.320 -0.005 0.000 0.219 77 A C 1.989 179.656 177.584 0.137 0.000 1.176 77 A CA 1.746 53.836 52.037 0.089 0.000 0.631 77 A CB -0.954 18.109 19.000 0.105 0.000 0.814 77 A HN 0.658 nan 8.150 nan 0.000 0.446 78 F N 0.612 120.528 119.950 -0.057 0.000 2.098 78 F HA 0.161 4.685 4.527 -0.005 0.000 0.294 78 F C 2.325 178.008 175.800 -0.194 0.000 1.107 78 F CA 0.590 58.523 58.000 -0.112 0.000 1.234 78 F CB -1.055 37.871 39.000 -0.123 0.000 1.002 78 F HN 0.411 nan 8.300 nan 0.000 0.472 79 A N 0.730 123.267 122.820 -0.471 0.000 2.433 79 A HA -0.529 3.788 4.320 -0.005 0.000 0.272 79 A C 2.189 179.648 177.584 -0.208 0.000 3.197 79 A CA 3.133 54.986 52.037 -0.307 0.000 1.025 79 A CB -2.076 16.811 19.000 -0.187 0.000 0.472 79 A HN 0.607 nan 8.150 nan 0.000 0.422 80 E N -0.513 119.626 120.200 -0.102 0.000 2.118 80 E HA -0.144 4.203 4.350 -0.005 0.000 0.195 80 E C 1.652 178.210 176.600 -0.069 0.000 0.992 80 E CA 1.540 57.899 56.400 -0.068 0.000 0.804 80 E CB -0.194 29.493 29.700 -0.022 0.000 0.741 80 E HN 0.697 nan 8.360 nan 0.000 0.458 81 L N 0.596 121.789 121.223 -0.050 0.000 2.693 81 L HA 0.129 4.466 4.340 -0.005 0.000 0.235 81 L C 2.118 178.947 176.870 -0.068 0.000 1.127 81 L CA -0.284 54.537 54.840 -0.032 0.000 0.914 81 L CB 0.127 42.202 42.059 0.027 0.000 1.193 81 L HN 0.201 nan 8.230 nan 0.000 0.502 82 L N 0.194 121.318 121.223 -0.165 0.000 2.013 82 L HA -0.277 4.061 4.340 -0.005 0.000 0.212 82 L C 2.644 179.375 176.870 -0.232 0.000 1.073 82 L CA 1.852 56.529 54.840 -0.272 0.000 0.753 82 L CB -0.083 41.602 42.059 -0.623 0.000 0.890 82 L HN 0.347 nan 8.230 nan 0.000 0.432 83 Q N -0.817 118.849 119.800 -0.223 0.000 2.124 83 Q HA -0.156 4.181 4.340 -0.005 0.000 0.202 83 Q C 2.082 178.035 176.000 -0.078 0.000 0.977 83 Q CA 1.344 57.061 55.803 -0.144 0.000 0.850 83 Q CB -0.418 28.266 28.738 -0.089 0.000 0.901 83 Q HN 0.731 nan 8.270 nan 0.000 0.429 84 G N 0.816 109.572 108.800 -0.074 0.000 2.443 84 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.219 84 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.219 84 G C 1.403 176.254 174.900 -0.082 0.000 1.131 84 G CA 0.324 45.385 45.100 -0.066 0.000 0.775 84 G HN 0.195 nan 8.290 nan 0.000 0.547 85 I N 0.143 120.671 120.570 -0.070 0.000 2.202 85 I HA -0.124 4.043 4.170 -0.005 0.000 0.242 85 I C 2.724 178.817 176.117 -0.040 0.000 1.091 85 I CA 0.461 61.735 61.300 -0.042 0.000 1.368 85 I CB -0.203 37.849 38.000 0.086 0.000 1.058 85 I HN 0.013 nan 8.210 nan 0.000 0.410 86 V N 0.266 120.181 119.914 0.002 0.000 2.358 86 V HA -0.212 3.905 4.120 -0.005 0.000 0.246 86 V C 1.288 177.353 176.094 -0.047 0.000 1.047 86 V CA 0.968 63.274 62.300 0.011 0.000 1.035 86 V CB -0.515 31.339 31.823 0.052 0.000 0.658 86 V HN 0.397 nan 8.190 nan 0.000 0.452 87 E N -0.330 119.845 120.200 -0.043 0.000 2.652 87 E HA 0.117 4.464 4.350 -0.005 0.000 0.255 87 E C 1.260 177.819 176.600 -0.068 0.000 0.952 87 E CA 0.763 57.137 56.400 -0.042 0.000 0.947 87 E CB 0.073 29.753 29.700 -0.033 0.000 0.912 87 E HN 0.512 nan 8.360 nan 0.000 0.489 88 G N 4.000 112.761 108.800 -0.065 0.000 2.225 88 G HA2 -0.234 3.724 3.960 -0.005 0.000 0.254 88 G HA3 -0.234 3.724 3.960 -0.005 0.000 0.254 88 G C -0.068 174.744 174.900 -0.147 0.000 0.988 88 G CA 0.132 45.184 45.100 -0.081 0.000 0.625 88 G HN 0.458 nan 8.290 nan 0.000 0.527 89 K N 1.521 121.815 120.400 -0.176 0.000 2.368 89 K HA 0.345 4.662 4.320 -0.005 0.000 0.282 89 K C 0.989 177.465 176.600 -0.207 0.000 1.035 89 K CA -0.303 55.835 56.287 -0.247 0.000 0.973 89 K CB 0.539 32.845 32.500 -0.323 0.000 0.957 89 K HN 0.307 nan 8.250 nan 0.000 0.474 90 R N 2.029 122.369 120.500 -0.266 0.000 2.641 90 R HA -0.016 4.321 4.340 -0.005 0.000 0.269 90 R C 1.256 177.506 176.300 -0.084 0.000 1.074 90 R CA -0.240 55.736 56.100 -0.206 0.000 1.133 90 R CB 0.168 30.281 30.300 -0.311 0.000 1.029 90 R HN 0.607 nan 8.270 nan 0.000 0.488 91 E N 1.766 121.947 120.200 -0.032 0.000 2.147 91 E HA -0.261 4.087 4.350 -0.005 0.000 0.199 91 E C 1.452 178.121 176.600 0.116 0.000 1.005 91 E CA 2.222 58.642 56.400 0.034 0.000 0.810 91 E CB 0.101 29.825 29.700 0.040 0.000 0.736 91 E HN 0.717 nan 8.360 nan 0.000 0.460 92 E N -0.445 119.786 120.200 0.052 0.000 2.371 92 E HA 0.074 4.422 4.350 -0.005 0.000 0.194 92 E C 0.397 176.985 176.600 -0.020 0.000 1.012 92 E CA 0.454 56.849 56.400 -0.007 0.000 0.860 92 E CB -0.107 29.550 29.700 -0.071 0.000 0.811 92 E HN 0.169 nan 8.360 nan 0.000 0.502 93 A N 1.955 124.796 122.820 0.036 0.000 2.573 93 A HA 0.160 4.478 4.320 -0.005 0.000 0.250 93 A C 0.003 177.627 177.584 0.066 0.000 1.049 93 A CA -0.111 51.985 52.037 0.098 0.000 0.767 93 A CB -0.061 18.933 19.000 -0.010 0.000 0.965 93 A HN 0.386 nan 8.150 nan 0.000 0.514 97 H N 1.037 120.354 119.070 0.411 0.000 2.670 97 H HA 0.689 5.242 4.556 -0.005 0.000 0.361 97 H C 0.382 175.877 175.328 0.278 0.000 1.169 97 H CA -0.049 56.159 56.048 0.267 0.000 1.198 97 H CB 2.079 31.952 29.762 0.185 0.000 1.700 97 H HN 0.939 nan 8.280 nan 0.000 0.542 98 T N -1.586 113.152 114.554 0.306 0.000 3.065 98 T HA 0.315 4.663 4.350 -0.005 0.000 0.252 98 T C 1.046 175.939 174.700 0.323 0.000 1.099 98 T CA 0.131 62.417 62.100 0.310 0.000 1.063 98 T CB -0.240 68.789 68.868 0.268 0.000 0.948 98 T HN 0.729 nan 8.240 nan 0.000 0.506 99 A N 1.222 124.228 122.820 0.310 0.000 2.396 99 A HA 0.637 4.955 4.320 -0.005 0.000 0.279 99 A C 1.673 179.289 177.584 0.053 0.000 1.165 99 A CA -0.107 52.044 52.037 0.191 0.000 0.824 99 A CB 0.011 19.113 19.000 0.171 0.000 1.100 99 A HN 0.394 nan 8.150 nan 0.000 0.516 100 G N 1.381 109.916 108.800 -0.441 0.000 2.471 100 G HA2 -0.135 3.823 3.960 -0.005 0.000 0.219 100 G HA3 -0.135 3.823 3.960 -0.005 0.000 0.219 100 G C 1.492 176.216 174.900 -0.293 0.000 1.125 100 G CA 1.210 45.836 45.100 -0.790 0.000 0.775 100 G HN 1.099 nan 8.290 nan 0.000 0.548 101 S N -0.467 115.115 115.700 -0.197 0.000 2.603 101 S HA 0.299 4.767 4.470 -0.005 0.000 0.220 101 S C 0.701 175.285 174.600 -0.026 0.000 0.967 101 S CA -0.315 57.805 58.200 -0.132 0.000 0.920 101 S CB -0.049 63.057 63.200 -0.157 0.000 0.773 101 S HN 0.213 nan 8.310 nan 0.000 0.529 102 I N 3.703 124.316 120.570 0.071 0.000 2.330 102 I HA 0.383 4.551 4.170 -0.005 0.000 0.289 102 I C -2.208 174.056 176.117 0.246 0.000 1.001 102 I CA -2.702 58.655 61.300 0.095 0.000 1.193 102 I CB 1.542 39.547 38.000 0.009 0.000 1.345 102 I HN 0.031 nan 8.210 nan 0.000 0.461 106 V N -2.477 117.386 119.914 -0.085 0.000 2.594 106 V HA 0.109 4.226 4.120 -0.005 0.000 0.253 106 V C 1.451 177.340 176.094 -0.342 0.000 1.069 106 V CA 1.272 63.372 62.300 -0.333 0.000 1.082 106 V CB -0.987 30.446 31.823 -0.651 0.000 0.680 106 V HN 0.342 nan 8.190 nan 0.000 0.469 107 W N 0.685 121.867 121.300 -0.196 0.000 2.863 107 W HA 0.347 5.005 4.660 -0.004 0.000 0.258 107 W C 1.218 177.462 176.519 -0.458 0.000 1.298 107 W CA 0.018 57.174 57.345 -0.316 0.000 1.451 107 W CB 0.062 29.235 29.460 -0.479 0.000 1.107 107 W HN 0.222 nan 8.180 nan 0.000 0.641 108 E N 0.670 120.673 120.200 -0.329 0.000 2.585 108 E HA 0.226 4.573 4.350 -0.005 0.000 0.252 108 E C 1.360 177.872 176.600 -0.146 0.000 0.981 108 E CA 1.747 58.015 56.400 -0.220 0.000 0.943 108 E CB 0.185 29.847 29.700 -0.064 0.000 0.923 108 E HN 0.275 nan 8.360 nan 0.000 0.486 109 G N 3.990 112.709 108.800 -0.134 0.000 2.225 109 G HA2 -0.366 3.592 3.960 -0.005 0.000 0.254 109 G HA3 -0.366 3.592 3.960 -0.005 0.000 0.254 109 G C 0.689 175.413 174.900 -0.293 0.000 0.988 109 G CA 0.632 45.599 45.100 -0.221 0.000 0.625 109 G HN 0.731 nan 8.290 nan 0.000 0.527 110 H N -0.527 118.522 119.070 -0.036 0.000 2.406 110 H HA 0.506 5.059 4.556 -0.005 0.000 0.304 110 H C 1.178 176.523 175.328 0.028 0.000 1.042 110 H CA 1.188 57.237 56.048 0.002 0.000 1.360 110 H CB 0.616 30.398 29.762 0.033 0.000 1.448 110 H HN 0.850 nan 8.280 nan 0.000 0.553 111 V N -1.369 118.646 119.914 0.169 0.000 2.876 111 V HA 0.320 4.437 4.120 -0.005 0.000 0.312 111 V C -2.183 174.008 176.094 0.160 0.000 1.085 111 V CA -1.863 60.515 62.300 0.131 0.000 0.945 111 V CB 2.805 34.702 31.823 0.124 0.000 1.017 111 V HN -0.032 nan 8.190 nan 0.000 0.428 112 P HA 0.083 nan 4.420 nan 0.000 0.227 112 P C 0.037 177.170 177.300 -0.278 0.000 1.161 112 P CA 0.957 63.987 63.100 -0.115 0.000 0.788 112 P CB 0.117 31.640 31.700 -0.296 0.000 0.822 113 H N 0.042 119.188 119.070 0.126 0.000 2.708 113 H HA 0.356 4.910 4.556 -0.005 0.000 0.320 113 H C -0.471 174.870 175.328 0.023 0.000 0.991 113 H CA -0.457 55.586 56.048 -0.009 0.000 1.243 113 H CB 0.741 30.466 29.762 -0.062 0.000 1.446 113 H HN 0.147 nan 8.280 nan 0.000 0.502 114 Y N 0.448 120.747 120.300 -0.001 0.000 2.670 114 Y HA 0.737 5.284 4.550 -0.005 0.000 0.334 114 Y C -0.312 175.576 175.900 -0.021 0.000 1.185 114 Y CA -1.131 56.877 58.100 -0.153 0.000 1.053 114 Y CB 1.263 39.580 38.460 -0.238 0.000 1.298 114 Y HN 0.705 nan 8.280 nan 0.000 0.459 115 G N -0.217 108.654 108.800 0.117 0.000 2.489 115 G HA2 0.502 4.460 3.960 -0.005 0.000 0.305 115 G HA3 0.502 4.460 3.960 -0.005 0.000 0.305 115 G C -2.452 172.542 174.900 0.156 0.000 1.311 115 G CA -0.726 44.471 45.100 0.161 0.000 0.813 115 G HN 0.753 nan 8.290 nan 0.000 0.480 116 V N 0.319 120.312 119.914 0.131 0.000 2.495 116 V HA 0.623 4.741 4.120 -0.005 0.000 0.298 116 V C -1.226 175.015 176.094 0.245 0.000 1.031 116 V CA -0.426 61.898 62.300 0.040 0.000 0.871 116 V CB 1.558 33.413 31.823 0.054 0.000 0.988 116 V HN 0.643 nan 8.190 nan 0.000 0.432 117 F N 6.381 126.379 119.950 0.080 0.000 2.550 117 F HA 0.458 4.983 4.527 -0.004 0.000 0.348 117 F C -0.852 175.082 175.800 0.223 0.000 1.219 117 F CA -0.807 57.288 58.000 0.159 0.000 1.203 117 F CB 0.546 39.610 39.000 0.107 0.000 1.436 117 F HN 0.542 nan 8.300 nan 0.000 0.541 118 Y N 7.388 127.671 120.300 -0.029 0.000 2.434 118 Y HA 0.571 5.119 4.550 -0.005 0.000 0.341 118 Y C -2.699 173.042 175.900 -0.265 0.000 0.965 118 Y CA -3.597 54.489 58.100 -0.022 0.000 1.205 118 Y CB 0.435 38.977 38.460 0.136 0.000 1.121 118 Y HN 0.290 nan 8.280 nan 0.000 0.507 122 T N -0.298 114.248 114.554 -0.013 0.000 2.821 122 T HA 0.098 4.445 4.350 -0.005 0.000 0.267 122 T C 0.711 175.418 174.700 0.011 0.000 1.046 122 T CA 2.299 64.402 62.100 0.005 0.000 1.139 122 T CB -0.341 68.528 68.868 0.003 0.000 0.871 122 T HN 0.518 nan 8.240 nan 0.000 0.454 128 E N 0.402 120.593 120.200 -0.015 0.000 2.194 128 E HA 0.589 4.937 4.350 -0.005 0.000 0.284 128 E C 0.262 176.815 176.600 -0.079 0.000 1.035 128 E CA -0.090 56.295 56.400 -0.026 0.000 0.836 128 E CB 0.963 30.661 29.700 -0.003 0.000 1.070 128 E HN 2.038 nan 8.360 nan 0.000 0.401 129 V N 0.513 120.329 119.914 -0.163 0.000 2.443 129 V HA 0.480 4.597 4.120 -0.005 0.000 0.293 129 V C -0.244 175.564 176.094 -0.477 0.000 1.021 129 V CA -1.312 60.808 62.300 -0.300 0.000 0.848 129 V CB 1.596 33.200 31.823 -0.365 0.000 0.998 129 V HN 0.754 nan 8.190 nan 0.000 0.424 130 D N 3.436 123.680 120.400 -0.260 0.000 2.424 130 D HA 0.162 4.799 4.640 -0.005 0.000 0.244 130 D C 0.163 176.342 176.300 -0.200 0.000 1.134 130 D CA 0.011 53.923 54.000 -0.146 0.000 0.881 130 D CB 1.148 41.929 40.800 -0.032 0.000 1.191 130 D HN 0.535 nan 8.370 nan 0.000 0.445 131 F N 2.131 122.125 119.950 0.074 0.000 2.765 131 F HA 0.156 4.680 4.527 -0.005 0.000 0.302 131 F C 2.357 178.209 175.800 0.087 0.000 1.111 131 F CA -0.303 57.768 58.000 0.118 0.000 1.359 131 F CB 0.112 39.237 39.000 0.209 0.000 1.097 131 F HN 0.375 nan 8.300 nan 0.000 0.577 132 K N 1.248 121.745 120.400 0.161 0.000 2.211 132 K HA -0.185 4.133 4.320 -0.005 0.000 0.204 132 K C 1.853 178.497 176.600 0.073 0.000 1.047 132 K CA 1.718 58.060 56.287 0.091 0.000 0.935 132 K CB 0.090 32.622 32.500 0.053 0.000 0.728 132 K HN 0.415 nan 8.250 nan 0.000 0.452 133 E N 0.072 120.318 120.200 0.078 0.000 2.526 133 E HA 0.144 4.491 4.350 -0.005 0.000 0.208 133 E C 0.167 176.815 176.600 0.080 0.000 0.997 133 E CA -0.156 56.284 56.400 0.066 0.000 0.961 133 E CB -0.013 29.717 29.700 0.050 0.000 1.030 133 E HN 0.189 nan 8.360 nan 0.000 0.483 134 I N 2.590 123.234 120.570 0.123 0.000 2.471 134 I HA 0.260 4.428 4.170 -0.005 0.000 0.286 134 I C -2.400 173.787 176.117 0.117 0.000 1.079 134 I CA -2.137 59.226 61.300 0.105 0.000 1.398 134 I CB 1.763 39.841 38.000 0.130 0.000 1.403 134 I HN -0.005 nan 8.210 nan 0.000 0.530 135 P HA 0.255 nan 4.420 nan 0.000 0.280 135 P C -1.031 175.978 177.300 -0.485 0.000 1.244 135 P CA -0.206 62.804 63.100 -0.151 0.000 0.784 135 P CB 0.427 32.063 31.700 -0.108 0.000 0.913 136 F N 2.307 121.839 119.950 -0.698 0.000 2.458 136 F HA 0.490 5.014 4.527 -0.004 0.000 0.336 136 F C -0.081 175.231 175.800 -0.813 0.000 1.114 136 F CA -0.290 57.293 58.000 -0.694 0.000 0.987 136 F CB 0.958 39.594 39.000 -0.607 0.000 1.130 136 F HN 0.143 nan 8.300 nan 0.000 0.458 137 F N 4.566 124.525 119.950 0.017 0.000 2.449 137 F HA 0.542 5.067 4.527 -0.004 0.000 0.342 137 F C -0.598 175.282 175.800 0.134 0.000 1.127 137 F CA -0.885 57.197 58.000 0.136 0.000 0.975 137 F CB 1.068 40.184 39.000 0.194 0.000 1.146 137 F HN 0.055 nan 8.300 nan 0.000 0.444 138 I N 2.700 123.425 120.570 0.259 0.000 2.404 138 I HA 0.353 4.521 4.170 -0.005 0.000 0.293 138 I C -0.343 175.899 176.117 0.207 0.000 0.992 138 I CA -1.222 60.203 61.300 0.208 0.000 1.149 138 I CB 1.610 39.698 38.000 0.147 0.000 1.315 138 I HN 0.605 nan 8.210 nan 0.000 0.446 139 E N 4.331 124.648 120.200 0.196 0.000 2.317 139 E HA 0.889 5.236 4.350 -0.005 0.000 0.270 139 E C -1.652 175.027 176.600 0.131 0.000 0.885 139 E CA -0.822 55.674 56.400 0.159 0.000 0.760 139 E CB 2.447 32.248 29.700 0.168 0.000 1.227 139 E HN 0.705 nan 8.360 nan 0.000 0.434 140 A N 1.203 124.069 122.820 0.077 0.000 2.594 140 A HA 0.379 4.696 4.320 -0.005 0.000 0.291 140 A C 0.278 177.792 177.584 -0.118 0.000 1.105 140 A CA -0.129 51.906 52.037 -0.004 0.000 0.694 140 A CB 1.286 20.300 19.000 0.025 0.000 1.291 140 A HN 0.657 nan 8.150 nan 0.000 0.410 141 S N -0.122 115.362 115.700 -0.361 0.000 2.507 141 S HA 0.204 4.671 4.470 -0.005 0.000 0.235 141 S C 0.740 175.219 174.600 -0.202 0.000 0.988 141 S CA 1.046 58.934 58.200 -0.520 0.000 0.944 141 S CB -0.734 61.802 63.200 -1.106 0.000 0.762 141 S HN 2.191 nan 8.310 nan 0.000 0.526 142 S N -1.109 114.537 115.700 -0.091 0.000 2.588 142 S HA 0.441 4.908 4.470 -0.005 0.000 0.269 142 S C 0.526 175.134 174.600 0.013 0.000 1.157 142 S CA -0.216 57.973 58.200 -0.017 0.000 0.824 142 S CB 0.851 64.062 63.200 0.018 0.000 1.126 142 S HN 0.071 nan 8.310 nan 0.000 0.464 143 T N 1.405 115.972 114.554 0.023 0.000 2.720 143 T HA -0.122 4.226 4.350 -0.005 0.000 0.268 143 T C 1.691 176.415 174.700 0.040 0.000 1.037 143 T CA 1.746 63.866 62.100 0.033 0.000 1.144 143 T CB -0.613 68.273 68.868 0.030 0.000 0.864 143 T HN 0.816 nan 8.240 nan 0.000 0.444 144 E N 2.155 122.375 120.200 0.035 0.000 2.106 144 E HA -0.167 4.180 4.350 -0.005 0.000 0.192 144 E C 1.573 178.203 176.600 0.049 0.000 0.984 144 E CA 1.103 57.523 56.400 0.034 0.000 0.806 144 E CB -0.540 29.164 29.700 0.006 0.000 0.750 144 E HN 0.448 nan 8.360 nan 0.000 0.458 145 D N 1.704 122.125 120.400 0.035 0.000 2.117 145 D HA -0.074 4.563 4.640 -0.005 0.000 0.197 145 D C 1.993 178.364 176.300 0.118 0.000 0.987 145 D CA 1.677 55.708 54.000 0.051 0.000 0.829 145 D CB -0.163 40.653 40.800 0.028 0.000 0.961 145 D HN 0.282 nan 8.370 nan 0.000 0.460 146 A N 1.485 124.357 122.820 0.088 0.000 1.877 146 A HA -0.100 4.217 4.320 -0.005 0.000 0.216 146 A C 2.390 180.036 177.584 0.104 0.000 1.186 146 A CA 2.383 54.479 52.037 0.098 0.000 0.620 146 A CB -0.790 18.256 19.000 0.076 0.000 0.822 146 A HN 0.243 nan 8.150 nan 0.000 0.443 147 A N -1.374 121.503 122.820 0.094 0.000 1.940 147 A HA -0.088 4.229 4.320 -0.005 0.000 0.219 147 A C 2.071 179.714 177.584 0.099 0.000 1.176 147 A CA 1.720 53.804 52.037 0.078 0.000 0.631 147 A CB -0.713 18.329 19.000 0.069 0.000 0.814 147 A HN 0.709 nan 8.150 nan 0.000 0.446 148 F N 0.430 120.376 119.950 -0.006 0.000 2.113 148 F HA -0.087 4.437 4.527 -0.005 0.000 0.297 148 F C 1.913 177.715 175.800 0.003 0.000 1.103 148 F CA 1.655 59.648 58.000 -0.012 0.000 1.248 148 F CB -0.230 38.748 39.000 -0.037 0.000 0.999 148 F HN 0.130 nan 8.300 nan 0.000 0.475 149 L N 0.032 121.317 121.223 0.102 0.000 2.083 149 L HA -0.221 4.116 4.340 -0.005 0.000 0.209 149 L C 2.363 179.278 176.870 0.076 0.000 1.083 149 L CA 1.488 56.379 54.840 0.085 0.000 0.752 149 L CB -0.643 41.565 42.059 0.249 0.000 0.899 149 L HN 0.105 nan 8.230 nan 0.000 0.433 150 K N -0.027 120.385 120.400 0.020 0.000 2.097 150 K HA -0.098 4.219 4.320 -0.005 0.000 0.205 150 K C 2.252 178.778 176.600 -0.124 0.000 1.050 150 K CA 1.247 57.502 56.287 -0.055 0.000 0.938 150 K CB -0.216 32.258 32.500 -0.042 0.000 0.718 150 K HN 0.261 nan 8.250 nan 0.000 0.442 151 A N 1.466 124.206 122.820 -0.134 0.000 1.902 151 A HA -0.149 4.168 4.320 -0.005 0.000 0.217 151 A C 2.009 179.473 177.584 -0.199 0.000 1.181 151 A CA 1.174 53.114 52.037 -0.163 0.000 0.623 151 A CB -0.460 18.449 19.000 -0.151 0.000 0.818 151 A HN 0.091 nan 8.150 nan 0.000 0.443 152 I N 0.182 120.578 120.570 -0.291 0.000 2.163 152 I HA -0.273 3.894 4.170 -0.005 0.000 0.243 152 I C 2.902 178.885 176.117 -0.222 0.000 1.085 152 I CA 1.652 62.788 61.300 -0.274 0.000 1.347 152 I CB -1.677 36.064 38.000 -0.432 0.000 1.044 152 I HN 0.364 nan 8.210 nan 0.000 0.408 153 A N -0.140 122.559 122.820 -0.202 0.000 1.969 153 A HA -0.122 4.195 4.320 -0.005 0.000 0.218 153 A C 2.530 179.779 177.584 -0.560 0.000 1.169 153 A CA 1.735 53.436 52.037 -0.561 0.000 0.635 153 A CB -0.603 17.987 19.000 -0.683 0.000 0.810 153 A HN 0.411 nan 8.150 nan 0.000 0.445 154 S N -1.002 114.500 115.700 -0.330 0.000 2.461 154 S HA -0.074 4.393 4.470 -0.005 0.000 0.228 154 S C 1.923 176.414 174.600 -0.181 0.000 1.005 154 S CA 1.270 59.320 58.200 -0.250 0.000 0.942 154 S CB -0.323 62.766 63.200 -0.185 0.000 0.776 154 S HN 0.655 nan 8.310 nan 0.000 0.514 155 T N 2.107 116.573 114.554 -0.147 0.000 2.849 155 T HA 0.027 4.374 4.350 -0.005 0.000 0.270 155 T C 1.286 175.937 174.700 -0.081 0.000 1.066 155 T CA 0.993 63.058 62.100 -0.058 0.000 1.130 155 T CB -0.170 68.754 68.868 0.093 0.000 0.864 155 T HN 0.321 nan 8.240 nan 0.000 0.481 156 L N -0.868 120.234 121.223 -0.201 0.000 2.609 156 L HA 0.369 4.707 4.340 -0.005 0.000 0.230 156 L C 0.767 177.576 176.870 -0.102 0.000 1.087 156 L CA -0.145 54.598 54.840 -0.161 0.000 0.874 156 L CB 0.572 42.452 42.059 -0.298 0.000 1.114 156 L HN 0.018 nan 8.230 nan 0.000 0.488 157 S N -1.153 114.431 115.700 -0.193 0.000 2.550 157 S HA 0.353 4.820 4.470 -0.005 0.000 0.270 157 S C -0.051 174.472 174.600 -0.129 0.000 1.145 157 S CA -0.661 57.477 58.200 -0.104 0.000 0.852 157 S CB 1.300 64.448 63.200 -0.087 0.000 1.119 157 S HN 0.021 nan 8.310 nan 0.000 0.465 158 N N 1.714 120.372 118.700 -0.071 0.000 2.422 158 N HA 0.128 4.865 4.740 -0.005 0.000 0.181 158 N C -0.293 175.132 175.510 -0.141 0.000 1.080 158 N CA 0.487 53.486 53.050 -0.085 0.000 0.893 158 N CB 0.081 38.549 38.487 -0.032 0.000 0.973 158 N HN 0.470 nan 8.380 nan 0.000 0.456 159 R N 0.848 121.249 120.500 -0.165 0.000 2.352 159 R HA 0.447 4.784 4.340 -0.005 0.000 0.304 159 R C -1.145 174.802 176.300 -0.589 0.000 1.104 159 R CA -0.291 55.633 56.100 -0.293 0.000 0.991 159 R CB 1.653 31.975 30.300 0.037 0.000 1.140 159 R HN -0.228 nan 8.270 nan 0.000 0.540 160 V N 3.989 123.298 119.914 -1.009 0.000 2.525 160 V HA 0.480 4.598 4.120 -0.005 0.000 0.299 160 V C -1.150 174.372 176.094 -0.954 0.000 1.034 160 V CA -0.912 60.920 62.300 -0.779 0.000 0.863 160 V CB 1.356 32.914 31.823 -0.441 0.000 0.999 160 V HN 0.536 nan 8.190 nan 0.000 0.423 161 Y N 0.781 120.983 120.300 -0.162 0.000 2.545 161 Y HA 0.506 5.053 4.550 -0.004 0.000 0.348 161 Y C 0.126 176.071 175.900 0.075 0.000 1.002 161 Y CA -1.262 56.825 58.100 -0.022 0.000 1.039 161 Y CB 1.335 39.822 38.460 0.045 0.000 1.271 161 Y HN 0.511 nan 8.280 nan 0.000 0.467 162 D N 1.674 122.233 120.400 0.264 0.000 2.351 162 D HA 0.518 5.155 4.640 -0.005 0.000 0.251 162 D C -0.683 175.783 176.300 0.276 0.000 1.137 162 D CA 0.444 54.577 54.000 0.222 0.000 0.879 162 D CB 1.391 42.284 40.800 0.155 0.000 1.181 162 D HN 0.671 nan 8.370 nan 0.000 0.448 163 A N 2.451 125.427 122.820 0.260 0.000 2.491 163 A HA 0.366 4.683 4.320 -0.005 0.000 0.293 163 A C -0.691 176.995 177.584 0.170 0.000 1.047 163 A CA -0.983 51.184 52.037 0.216 0.000 0.735 163 A CB 1.227 20.383 19.000 0.260 0.000 1.281 163 A HN 0.491 nan 8.150 nan 0.000 0.398 164 D N 1.582 122.054 120.400 0.121 0.000 2.478 164 D HA 0.411 5.048 4.640 -0.005 0.000 0.269 164 D C 1.551 177.905 176.300 0.091 0.000 1.232 164 D CA 0.222 54.287 54.000 0.110 0.000 1.059 164 D CB 0.176 41.032 40.800 0.092 0.000 1.104 164 D HN 0.519 nan 8.370 nan 0.000 0.566 165 S N -0.964 114.789 115.700 0.088 0.000 2.370 165 S HA -0.279 4.189 4.470 -0.005 0.000 0.226 165 S C 1.734 176.362 174.600 0.047 0.000 1.033 165 S CA 1.408 59.650 58.200 0.069 0.000 1.011 165 S CB -0.631 62.612 63.200 0.071 0.000 0.852 165 S HN 0.521 nan 8.310 nan 0.000 0.457 166 E N 1.598 121.824 120.200 0.043 0.000 2.058 166 E HA -0.142 4.205 4.350 -0.005 0.000 0.194 166 E C 2.344 178.954 176.600 0.017 0.000 0.997 166 E CA 1.673 58.091 56.400 0.030 0.000 0.801 166 E CB -0.494 29.225 29.700 0.031 0.000 0.746 166 E HN 0.758 nan 8.360 nan 0.000 0.450 167 Q N -0.487 119.323 119.800 0.016 0.000 2.124 167 Q HA -0.099 4.238 4.340 -0.005 0.000 0.202 167 Q C 2.307 178.268 176.000 -0.066 0.000 0.977 167 Q CA 1.265 57.060 55.803 -0.013 0.000 0.850 167 Q CB -0.076 28.672 28.738 0.016 0.000 0.901 167 Q HN 0.179 nan 8.270 nan 0.000 0.429 168 R N 0.571 121.051 120.500 -0.033 0.000 2.090 168 R HA -0.068 4.270 4.340 -0.005 0.000 0.228 168 R C 2.104 178.426 176.300 0.036 0.000 1.110 168 R CA 0.979 57.043 56.100 -0.060 0.000 0.973 168 R CB -0.032 30.274 30.300 0.009 0.000 0.869 168 R HN 0.134 nan 8.270 nan 0.000 0.440 169 K N 0.514 120.957 120.400 0.072 0.000 2.063 169 K HA -0.137 4.181 4.320 -0.005 0.000 0.208 169 K C 2.275 178.918 176.600 0.073 0.000 1.048 169 K CA 1.866 58.224 56.287 0.118 0.000 0.928 169 K CB -0.169 32.364 32.500 0.054 0.000 0.713 169 K HN 0.156 nan 8.250 nan 0.000 0.442 170 S N 1.290 116.989 115.700 -0.002 0.000 2.400 170 S HA -0.138 4.330 4.470 -0.005 0.000 0.232 170 S C 1.995 176.542 174.600 -0.088 0.000 1.025 170 S CA 0.936 59.117 58.200 -0.031 0.000 0.993 170 S CB -0.551 62.623 63.200 -0.044 0.000 0.808 170 S HN 0.200 nan 8.310 nan 0.000 0.478 171 L N 0.541 121.642 121.223 -0.203 0.000 2.012 171 L HA -0.131 4.206 4.340 -0.005 0.000 0.210 171 L C 2.703 179.388 176.870 -0.308 0.000 1.073 171 L CA 2.017 56.650 54.840 -0.344 0.000 0.748 171 L CB -0.806 40.886 42.059 -0.611 0.000 0.891 171 L HN 0.424 nan 8.230 nan 0.000 0.431 172 H N -1.395 117.642 119.070 -0.056 0.000 2.470 172 H HA -0.106 4.447 4.556 -0.005 0.000 0.289 172 H C 1.840 177.144 175.328 -0.039 0.000 1.033 172 H CA 0.737 56.761 56.048 -0.040 0.000 1.331 172 H CB 0.085 29.823 29.762 -0.040 0.000 1.414 172 H HN 0.107 nan 8.280 nan 0.000 0.545 173 L N 0.751 122.022 121.223 0.080 0.000 2.093 173 L HA 0.008 4.345 4.340 -0.005 0.000 0.208 173 L C 2.260 179.221 176.870 0.151 0.000 1.085 173 L CA 1.646 56.541 54.840 0.092 0.000 0.755 173 L CB -0.835 41.292 42.059 0.114 0.000 0.904 173 L HN 0.232 nan 8.230 nan 0.000 0.435 174 A N -0.529 122.338 122.820 0.079 0.000 1.929 174 A HA 0.010 4.327 4.320 -0.005 0.000 0.216 174 A C 2.444 180.067 177.584 0.064 0.000 1.176 174 A CA 1.408 53.496 52.037 0.084 0.000 0.628 174 A CB -1.051 17.932 19.000 -0.029 0.000 0.816 174 A HN 0.539 nan 8.150 nan 0.000 0.444 175 A N -0.386 122.427 122.820 -0.012 0.000 1.940 175 A HA -0.030 4.287 4.320 -0.005 0.000 0.219 175 A C 2.201 179.726 177.584 -0.099 0.000 1.176 175 A CA 1.801 53.816 52.037 -0.036 0.000 0.631 175 A CB -0.891 18.090 19.000 -0.032 0.000 0.814 175 A HN 0.369 nan 8.150 nan 0.000 0.446 176 V N -1.212 118.593 119.914 -0.182 0.000 2.295 176 V HA -0.270 3.848 4.120 -0.005 0.000 0.246 176 V C 2.303 177.928 176.094 -0.781 0.000 1.049 176 V CA 2.212 64.203 62.300 -0.516 0.000 1.024 176 V CB -0.984 30.445 31.823 -0.657 0.000 0.648 176 V HN 0.584 nan 8.190 nan 0.000 0.447 177 F N 0.541 120.226 119.950 -0.443 0.000 2.102 177 F HA -0.190 4.335 4.527 -0.002 0.000 0.298 177 F C 2.654 178.415 175.800 -0.066 0.000 1.105 177 F CA 2.159 60.063 58.000 -0.159 0.000 1.239 177 F CB -1.094 37.914 39.000 0.012 0.000 0.991 177 F HN 0.055 nan 8.300 nan 0.000 0.474 178 T N -1.441 113.177 114.554 0.106 0.000 2.904 178 T HA -0.133 4.215 4.350 -0.005 0.000 0.267 178 T C 1.862 176.570 174.700 0.014 0.000 1.059 178 T CA 1.504 63.640 62.100 0.061 0.000 1.137 178 T CB -0.450 68.441 68.868 0.038 0.000 0.879 178 T HN 0.322 nan 8.240 nan 0.000 0.467 179 C N 0.527 119.806 119.300 -0.035 0.000 2.378 179 C HA 0.232 4.689 4.460 -0.005 0.000 0.389 179 C C 2.509 177.463 174.990 -0.059 0.000 1.394 179 C CA -0.395 58.603 59.018 -0.033 0.000 2.275 179 C CB -0.964 26.762 27.740 -0.024 0.000 2.567 179 C HN 0.593 nan 8.230 nan 0.000 0.556 180 N N 0.942 119.561 118.700 -0.135 0.000 2.173 180 N HA -0.026 4.711 4.740 -0.005 0.000 0.184 180 N C 1.336 176.884 175.510 0.064 0.000 1.025 180 N CA 1.211 54.198 53.050 -0.104 0.000 0.852 180 N CB -0.164 38.177 38.487 -0.244 0.000 0.998 180 N HN 0.256 nan 8.380 nan 0.000 0.427 181 F N 1.460 121.350 119.950 -0.101 0.000 2.259 181 F HA 0.010 4.534 4.527 -0.006 0.000 0.298 181 F C 2.538 178.295 175.800 -0.072 0.000 1.088 181 F CA 0.702 58.656 58.000 -0.077 0.000 1.358 181 F CB -1.236 37.688 39.000 -0.125 0.000 1.040 181 F HN -0.037 nan 8.300 nan 0.000 0.505 182 T N -0.190 114.392 114.554 0.046 0.000 2.674 182 T HA -0.227 4.120 4.350 -0.005 0.000 0.265 182 T C 1.852 176.190 174.700 -0.604 0.000 1.039 182 T CA 1.755 63.730 62.100 -0.209 0.000 1.150 182 T CB -0.520 68.245 68.868 -0.171 0.000 0.864 182 T HN 0.184 nan 8.240 nan 0.000 0.427 183 N N -0.018 118.435 118.700 -0.411 0.000 2.149 183 N HA -0.121 4.616 4.740 -0.005 0.000 0.188 183 N C 0.897 176.352 175.510 -0.092 0.000 1.019 183 N CA 0.881 53.741 53.050 -0.317 0.000 0.857 183 N CB -0.169 38.316 38.487 -0.003 0.000 0.997 183 N HN 0.449 nan 8.380 nan 0.000 0.426 187 A N 1.270 124.144 122.820 0.091 0.000 1.877 187 A HA -0.099 4.218 4.320 -0.005 0.000 0.216 187 A C 2.020 179.544 177.584 -0.101 0.000 1.186 187 A CA 2.159 54.169 52.037 -0.044 0.000 0.620 187 A CB -0.976 18.026 19.000 0.004 0.000 0.822 187 A HN 0.384 nan 8.150 nan 0.000 0.443 188 L N -0.829 120.280 121.223 -0.190 0.000 2.131 188 L HA -0.178 4.159 4.340 -0.005 0.000 0.210 188 L C 3.066 179.930 176.870 -0.011 0.000 1.092 188 L CA 0.906 55.658 54.840 -0.147 0.000 0.759 188 L CB -0.590 41.340 42.059 -0.215 0.000 0.903 188 L HN 0.447 nan 8.230 nan 0.000 0.435 189 A N 0.271 123.139 122.820 0.079 0.000 1.902 189 A HA -0.175 4.142 4.320 -0.005 0.000 0.217 189 A C 2.561 180.270 177.584 0.208 0.000 1.181 189 A CA 1.775 53.921 52.037 0.183 0.000 0.623 189 A CB -0.691 18.491 19.000 0.304 0.000 0.818 189 A HN 0.388 nan 8.150 nan 0.000 0.443 190 A N -0.221 122.674 122.820 0.126 0.000 1.933 190 A HA -0.168 4.149 4.320 -0.005 0.000 0.218 190 A C 1.912 179.478 177.584 -0.030 0.000 1.175 190 A CA 1.616 53.623 52.037 -0.050 0.000 0.628 190 A CB -0.527 18.167 19.000 -0.510 0.000 0.814 190 A HN 0.650 nan 8.150 nan 0.000 0.444 191 E N -0.166 120.005 120.200 -0.049 0.000 2.077 191 E HA -0.167 4.181 4.350 -0.005 0.000 0.193 191 E C 1.973 178.529 176.600 -0.074 0.000 0.989 191 E CA 1.242 57.604 56.400 -0.063 0.000 0.800 191 E CB -0.317 29.344 29.700 -0.065 0.000 0.746 191 E HN 0.637 nan 8.360 nan 0.000 0.452 192 L N 0.651 121.849 121.223 -0.042 0.000 1.994 192 L HA -0.198 4.139 4.340 -0.005 0.000 0.208 192 L C 2.519 179.378 176.870 -0.018 0.000 1.071 192 L CA 0.954 55.744 54.840 -0.083 0.000 0.745 192 L CB -0.412 41.683 42.059 0.061 0.000 0.892 192 L HN 0.147 nan 8.230 nan 0.000 0.431 193 L N -0.145 121.156 121.223 0.130 0.000 2.127 193 L HA -0.247 4.091 4.340 -0.005 0.000 0.211 193 L C 2.682 179.613 176.870 0.102 0.000 1.089 193 L CA 1.281 56.230 54.840 0.182 0.000 0.757 193 L CB -0.514 41.685 42.059 0.234 0.000 0.899 193 L HN 0.295 nan 8.230 nan 0.000 0.434 194 K N 0.863 121.281 120.400 0.030 0.000 2.025 194 K HA -0.227 4.091 4.320 -0.005 0.000 0.207 194 K C 2.267 178.834 176.600 -0.055 0.000 1.049 194 K CA 1.348 57.630 56.287 -0.008 0.000 0.933 194 K CB 0.002 32.481 32.500 -0.034 0.000 0.714 194 K HN 0.089 nan 8.250 nan 0.000 0.438 195 K N -0.247 120.059 120.400 -0.157 0.000 2.063 195 K HA -0.191 4.126 4.320 -0.005 0.000 0.208 195 K C 1.384 177.847 176.600 -0.229 0.000 1.048 195 K CA 1.669 57.792 56.287 -0.273 0.000 0.928 195 K CB -0.132 32.067 32.500 -0.501 0.000 0.713 195 K HN 0.210 nan 8.250 nan 0.000 0.442 196 Y N 0.340 120.643 120.300 0.005 0.000 2.490 196 Y HA 0.116 4.665 4.550 -0.002 0.000 0.281 196 Y C 0.448 176.352 175.900 0.008 0.000 1.174 196 Y CA 0.080 58.182 58.100 0.003 0.000 1.295 196 Y CB -0.282 38.178 38.460 -0.000 0.000 1.062 196 Y HN 0.238 nan 8.280 nan 0.000 0.522 197 N N 0.353 119.125 118.700 0.119 0.000 2.754 197 N HA -0.198 4.540 4.740 -0.005 0.000 0.248 197 N C -1.429 174.133 175.510 0.086 0.000 1.093 197 N CA 0.416 53.515 53.050 0.081 0.000 0.699 197 N CB -1.381 37.143 38.487 0.062 0.000 1.016 197 N HN 0.315 nan 8.380 nan 0.000 0.552 198 L N 0.066 121.355 121.223 0.109 0.000 2.322 198 L HA 0.586 4.924 4.340 -0.005 0.000 0.281 198 L C -1.831 175.096 176.870 0.094 0.000 1.014 198 L CA -1.934 52.959 54.840 0.088 0.000 0.815 198 L CB 1.526 43.639 42.059 0.090 0.000 1.247 198 L HN -0.072 nan 8.230 nan 0.000 0.421 199 P HA -0.067 nan 4.420 nan 0.000 0.266 199 P C 0.181 177.550 177.300 0.115 0.000 1.195 199 P CA -0.016 63.138 63.100 0.091 0.000 0.768 199 P CB 0.419 32.151 31.700 0.054 0.000 0.838 200 F N 3.303 123.257 119.950 0.007 0.000 2.407 200 F HA -0.127 4.399 4.527 -0.002 0.000 0.299 200 F C 1.719 177.513 175.800 -0.011 0.000 1.097 200 F CA 1.281 59.282 58.000 0.002 0.000 1.422 200 F CB -0.242 38.759 39.000 0.001 0.000 1.067 200 F HN 0.289 nan 8.300 nan 0.000 0.539 201 D N 0.323 120.697 120.400 -0.044 0.000 2.263 201 D HA -0.149 4.488 4.640 -0.005 0.000 0.208 201 D C 1.353 177.534 176.300 -0.200 0.000 0.971 201 D CA 0.675 54.606 54.000 -0.115 0.000 0.867 201 D CB -1.201 39.587 40.800 -0.020 0.000 0.929 201 D HN 0.210 nan 8.370 nan 0.000 0.492 205 P HA -0.045 nan 4.420 nan 0.000 0.221 205 P C 1.571 178.828 177.300 -0.072 0.000 1.150 205 P CA 1.066 64.115 63.100 -0.084 0.000 0.800 205 P CB 0.251 31.908 31.700 -0.071 0.000 0.787 206 L N -1.347 119.823 121.223 -0.089 0.000 2.095 206 L HA -0.042 4.295 4.340 -0.005 0.000 0.204 206 L C 2.457 179.304 176.870 -0.039 0.000 1.080 206 L CA 1.400 56.207 54.840 -0.054 0.000 0.759 206 L CB -1.266 40.758 42.059 -0.058 0.000 0.914 206 L HN -0.116 nan 8.230 nan 0.000 0.439 207 I N -0.306 120.205 120.570 -0.098 0.000 2.127 207 I HA -0.315 3.853 4.170 -0.005 0.000 0.241 207 I C 2.082 178.177 176.117 -0.037 0.000 1.075 207 I CA 1.325 62.560 61.300 -0.108 0.000 1.334 207 I CB -0.372 37.411 38.000 -0.362 0.000 1.040 207 I HN 0.272 nan 8.210 nan 0.000 0.405 208 D N 0.316 120.683 120.400 -0.055 0.000 2.097 208 D HA -0.229 4.408 4.640 -0.005 0.000 0.195 208 D C 2.058 178.362 176.300 0.007 0.000 0.989 208 D CA 1.302 55.290 54.000 -0.020 0.000 0.827 208 D CB -0.250 40.528 40.800 -0.037 0.000 0.966 208 D HN 0.288 nan 8.370 nan 0.000 0.456 209 E N 0.222 120.422 120.200 0.001 0.000 2.107 209 E HA -0.084 4.263 4.350 -0.005 0.000 0.191 209 E C 1.842 178.468 176.600 0.043 0.000 0.982 209 E CA 1.194 57.602 56.400 0.015 0.000 0.809 209 E CB -0.354 29.348 29.700 0.003 0.000 0.756 209 E HN 0.057 nan 8.360 nan 0.000 0.459 210 T N 0.186 114.773 114.554 0.055 0.000 2.720 210 T HA -0.172 4.176 4.350 -0.005 0.000 0.268 210 T C 1.742 176.507 174.700 0.108 0.000 1.037 210 T CA 1.597 63.747 62.100 0.083 0.000 1.144 210 T CB -0.454 68.479 68.868 0.108 0.000 0.864 210 T HN 0.362 nan 8.240 nan 0.000 0.444 211 A N 1.460 124.353 122.820 0.122 0.000 1.872 211 A HA -0.016 4.301 4.320 -0.005 0.000 0.214 211 A C 2.368 180.082 177.584 0.217 0.000 1.187 211 A CA 1.206 53.340 52.037 0.161 0.000 0.614 211 A CB -0.466 18.631 19.000 0.160 0.000 0.826 211 A HN 0.371 nan 8.150 nan 0.000 0.442 212 R N -0.400 120.181 120.500 0.135 0.000 2.091 212 R HA -0.142 4.196 4.340 -0.005 0.000 0.238 212 R C 2.332 178.725 176.300 0.154 0.000 1.136 212 R CA 1.729 57.880 56.100 0.084 0.000 0.959 212 R CB -0.271 30.019 30.300 -0.017 0.000 0.856 212 R HN 0.557 nan 8.270 nan 0.000 0.437 213 K N 0.701 121.169 120.400 0.114 0.000 2.074 213 K HA -0.135 4.182 4.320 -0.005 0.000 0.209 213 K C 1.713 178.379 176.600 0.110 0.000 1.048 213 K CA 1.746 58.088 56.287 0.092 0.000 0.926 213 K CB 0.029 32.569 32.500 0.066 0.000 0.713 213 K HN 0.207 nan 8.250 nan 0.000 0.444 214 V N -1.941 118.047 119.914 0.123 0.000 3.573 214 V HA -0.037 4.080 4.120 -0.005 0.000 0.270 214 V C 1.525 177.636 176.094 0.027 0.000 1.221 214 V CA 0.884 63.221 62.300 0.063 0.000 1.163 214 V CB -0.805 31.033 31.823 0.025 0.000 0.847 214 V HN 0.308 nan 8.190 nan 0.000 0.468 215 H N 0.592 119.677 119.070 0.025 0.000 2.462 215 H HA 0.035 4.588 4.556 -0.005 0.000 0.292 215 H C 2.054 177.394 175.328 0.020 0.000 1.049 215 H CA 1.816 57.878 56.048 0.023 0.000 1.334 215 H CB 0.614 30.390 29.762 0.022 0.000 1.404 215 H HN 0.594 nan 8.280 nan 0.000 0.544 216 E N 0.307 120.589 120.200 0.137 0.000 2.290 216 E HA 0.119 4.466 4.350 -0.005 0.000 0.197 216 E C -0.039 176.591 176.600 0.050 0.000 0.948 216 E CA -0.000 56.447 56.400 0.080 0.000 0.895 216 E CB 0.679 30.419 29.700 0.066 0.000 0.865 216 E HN 0.188 nan 8.360 nan 0.000 0.486 217 L N 1.739 122.990 121.223 0.046 0.000 2.342 217 L HA 0.390 4.727 4.340 -0.005 0.000 0.271 217 L C -0.284 176.597 176.870 0.019 0.000 1.008 217 L CA -0.896 53.962 54.840 0.029 0.000 0.818 217 L CB 1.937 44.014 42.059 0.029 0.000 1.296 217 L HN -0.044 nan 8.230 nan 0.000 0.427 218 E N 2.271 122.477 120.200 0.011 0.000 2.413 218 E HA -0.017 4.330 4.350 -0.005 0.000 0.263 218 E C -1.673 174.930 176.600 0.005 0.000 1.015 218 E CA -1.339 55.062 56.400 0.002 0.000 0.916 218 E CB 0.547 30.246 29.700 -0.002 0.000 0.947 218 E HN 0.346 nan 8.360 nan 0.000 0.440 219 P HA -0.291 nan 4.420 nan 0.000 0.217 219 P C 1.122 178.427 177.300 0.008 0.000 1.151 219 P CA 1.806 64.910 63.100 0.007 0.000 0.849 219 P CB 0.086 31.785 31.700 -0.002 0.000 0.787 220 K N -1.505 118.896 120.400 0.001 0.000 2.148 220 K HA -0.049 4.269 4.320 -0.005 0.000 0.204 220 K C 1.437 178.042 176.600 0.009 0.000 1.050 220 K CA 1.706 57.994 56.287 0.002 0.000 0.942 220 K CB -1.253 31.244 32.500 -0.005 0.000 0.724 220 K HN 0.068 nan 8.250 nan 0.000 0.446 221 T N 0.918 115.478 114.554 0.010 0.000 2.978 221 T HA 0.117 4.465 4.350 -0.005 0.000 0.262 221 T C 2.021 176.733 174.700 0.019 0.000 1.063 221 T CA 0.836 62.944 62.100 0.014 0.000 1.140 221 T CB 0.026 68.902 68.868 0.013 0.000 0.886 221 T HN 0.420 nan 8.240 nan 0.000 0.470 222 A N 0.887 123.720 122.820 0.021 0.000 2.167 222 A HA 0.128 4.446 4.320 -0.005 0.000 0.214 222 A C 1.329 178.930 177.584 0.028 0.000 1.151 222 A CA 0.265 52.319 52.037 0.027 0.000 0.735 222 A CB -0.394 18.626 19.000 0.033 0.000 0.802 222 A HN 0.407 nan 8.150 nan 0.000 0.467 223 Q N 1.303 121.118 119.800 0.026 0.000 2.311 223 Q HA 0.369 4.706 4.340 -0.005 0.000 0.272 223 Q C 0.242 176.258 176.000 0.027 0.000 1.012 223 Q CA 1.033 56.853 55.803 0.027 0.000 0.891 223 Q CB 0.360 29.113 28.738 0.026 0.000 1.201 223 Q HN 0.537 nan 8.270 nan 0.000 0.391 224 T N 0.440 115.009 114.554 0.026 0.000 2.804 224 T HA 0.949 5.296 4.350 -0.005 0.000 0.290 224 T C 0.011 174.722 174.700 0.019 0.000 1.099 224 T CA -0.366 61.748 62.100 0.023 0.000 1.011 224 T CB 1.394 70.276 68.868 0.023 0.000 1.291 224 T HN 1.201 nan 8.240 nan 0.000 0.523 225 G N 0.774 109.582 108.800 0.014 0.000 2.479 225 G HA2 0.131 4.088 3.960 -0.005 0.000 0.686 225 G HA3 0.131 4.088 3.960 -0.005 0.000 0.686 225 G C -2.223 172.668 174.900 -0.015 0.000 1.295 225 G CA -0.249 44.854 45.100 0.005 0.000 0.922 225 G HN 0.719 nan 8.290 nan 0.000 0.582 226 P HA 0.000 nan 4.420 nan 0.000 0.219 226 P C 1.854 179.074 177.300 -0.132 0.000 1.146 226 P CA 2.188 65.233 63.100 -0.091 0.000 0.808 226 P CB -0.110 31.511 31.700 -0.132 0.000 0.779 227 A N -0.747 122.000 122.820 -0.122 0.000 2.168 227 A HA -0.041 4.277 4.320 -0.005 0.000 0.215 227 A C 2.223 179.859 177.584 0.087 0.000 1.152 227 A CA 0.496 52.472 52.037 -0.100 0.000 0.716 227 A CB -1.320 17.639 19.000 -0.069 0.000 0.794 227 A HN 0.132 nan 8.150 nan 0.000 0.465 228 I N -0.852 119.766 120.570 0.080 0.000 2.163 228 I HA -0.225 3.943 4.170 -0.005 0.000 0.240 228 I C 2.356 178.620 176.117 0.245 0.000 1.081 228 I CA 1.307 62.701 61.300 0.157 0.000 1.353 228 I CB -0.135 37.916 38.000 0.086 0.000 1.054 228 I HN 0.256 nan 8.210 nan 0.000 0.407 229 R N -0.806 119.766 120.500 0.121 0.000 2.334 229 R HA 0.043 4.380 4.340 -0.005 0.000 0.216 229 R C -0.273 176.023 176.300 -0.006 0.000 0.905 229 R CA -0.258 55.908 56.100 0.110 0.000 1.064 229 R CB 0.068 30.404 30.300 0.061 0.000 1.046 229 R HN 0.201 nan 8.270 nan 0.000 0.508 230 Y N 2.041 122.181 120.300 -0.267 0.000 3.001 230 Y HA -0.282 4.265 4.550 -0.005 0.000 0.187 230 Y C -0.449 175.347 175.900 -0.174 0.000 1.462 230 Y CA -0.029 57.865 58.100 -0.343 0.000 0.936 230 Y CB -1.048 36.978 38.460 -0.723 0.000 1.337 230 Y HN 0.132 nan 8.280 nan 0.000 0.428 231 D N 2.402 122.700 120.400 -0.169 0.000 2.348 231 D HA 0.025 4.663 4.640 -0.005 0.000 0.259 231 D C 1.112 177.315 176.300 -0.162 0.000 1.296 231 D CA 0.452 54.381 54.000 -0.119 0.000 0.931 231 D CB 0.638 41.375 40.800 -0.105 0.000 1.067 231 D HN 0.723 nan 8.370 nan 0.000 0.503 232 E N 2.820 122.981 120.200 -0.065 0.000 2.216 232 E HA -0.115 4.232 4.350 -0.005 0.000 0.192 232 E C 1.134 177.694 176.600 -0.066 0.000 0.988 232 E CA 0.174 56.550 56.400 -0.040 0.000 0.834 232 E CB 0.301 30.036 29.700 0.059 0.000 0.772 232 E HN 0.497 nan 8.360 nan 0.000 0.479 233 N N 0.247 118.908 118.700 -0.066 0.000 2.205 233 N HA -0.148 4.590 4.740 -0.005 0.000 0.186 233 N C 1.820 177.257 175.510 -0.121 0.000 1.015 233 N CA 1.026 54.033 53.050 -0.071 0.000 0.862 233 N CB -0.014 38.440 38.487 -0.055 0.000 0.986 233 N HN 0.078 nan 8.380 nan 0.000 0.429 234 V N 1.282 121.087 119.914 -0.182 0.000 2.341 234 V HA 0.001 4.118 4.120 -0.005 0.000 0.240 234 V C 2.340 178.182 176.094 -0.420 0.000 1.035 234 V CA 0.612 62.712 62.300 -0.333 0.000 1.033 234 V CB -0.241 31.377 31.823 -0.341 0.000 0.678 234 V HN 0.069 nan 8.190 nan 0.000 0.464 235 I N 1.155 121.552 120.570 -0.289 0.000 2.179 235 I HA -0.183 3.984 4.170 -0.005 0.000 0.242 235 I C 2.625 178.669 176.117 -0.122 0.000 1.088 235 I CA 1.895 63.093 61.300 -0.170 0.000 1.357 235 I CB -0.919 36.921 38.000 -0.267 0.000 1.051 235 I HN 0.412 nan 8.210 nan 0.000 0.409 236 G N 0.552 109.301 108.800 -0.086 0.000 2.469 236 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.219 236 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.219 236 G C 1.546 176.413 174.900 -0.057 0.000 1.150 236 G CA 0.974 46.050 45.100 -0.040 0.000 0.763 236 G HN 0.315 nan 8.290 nan 0.000 0.561 237 N N 0.100 118.754 118.700 -0.077 0.000 2.171 237 N HA -0.064 4.673 4.740 -0.005 0.000 0.184 237 N C 1.907 177.423 175.510 0.010 0.000 1.021 237 N CA 0.869 53.898 53.050 -0.036 0.000 0.854 237 N CB -0.347 38.118 38.487 -0.036 0.000 0.994 237 N HN 0.584 nan 8.380 nan 0.000 0.426 238 H N 0.477 119.427 119.070 -0.200 0.000 2.352 238 H HA -0.057 4.497 4.556 -0.004 0.000 0.299 238 H C 2.201 177.267 175.328 -0.437 0.000 1.097 238 H CA 0.856 56.691 56.048 -0.355 0.000 1.311 238 H CB 0.129 29.556 29.762 -0.559 0.000 1.377 238 H HN 0.144 nan 8.280 nan 0.000 0.504 239 L N 0.554 121.608 121.223 -0.282 0.000 2.042 239 L HA -0.167 4.170 4.340 -0.005 0.000 0.210 239 L C 1.846 178.658 176.870 -0.097 0.000 1.076 239 L CA 0.858 55.576 54.840 -0.203 0.000 0.749 239 L CB -0.307 41.702 42.059 -0.085 0.000 0.893 239 L HN 0.187 nan 8.230 nan 0.000 0.432 243 A N 0.301 123.113 122.820 -0.014 0.000 1.958 243 A HA -0.229 4.089 4.320 -0.005 0.000 0.221 243 A C 1.530 179.111 177.584 -0.005 0.000 1.178 243 A CA 2.318 54.352 52.037 -0.006 0.000 0.642 243 A CB -0.289 18.710 19.000 -0.003 0.000 0.816 243 A HN 0.435 nan 8.150 nan 0.000 0.453 244 D N -0.502 119.893 120.400 -0.008 0.000 2.363 244 D HA 0.021 4.659 4.640 -0.005 0.000 0.226 244 D C -0.128 176.163 176.300 -0.015 0.000 1.020 244 D CA 0.623 54.615 54.000 -0.012 0.000 0.892 244 D CB 0.134 40.923 40.800 -0.017 0.000 0.900 244 D HN 0.377 nan 8.370 nan 0.000 0.531 245 D N -0.020 120.373 120.400 -0.012 0.000 2.443 245 D HA 0.100 4.737 4.640 -0.005 0.000 0.281 245 D C -1.800 174.503 176.300 0.005 0.000 1.210 245 D CA -1.756 52.240 54.000 -0.007 0.000 0.875 245 D CB 1.445 42.237 40.800 -0.014 0.000 1.125 245 D HN -0.121 nan 8.370 nan 0.000 0.503 246 P HA -0.055 nan 4.420 nan 0.000 0.219 246 P C 0.653 177.966 177.300 0.023 0.000 1.146 246 P CA 0.495 63.604 63.100 0.015 0.000 0.808 246 P CB 0.264 31.971 31.700 0.012 0.000 0.779 250 R N 0.773 121.324 120.500 0.085 0.000 2.083 250 R HA -0.125 4.212 4.340 -0.005 0.000 0.237 250 R C 2.022 178.380 176.300 0.097 0.000 1.137 250 R CA 1.779 57.929 56.100 0.082 0.000 0.951 250 R CB -0.166 30.165 30.300 0.051 0.000 0.851 250 R HN 0.280 nan 8.270 nan 0.000 0.434 251 L N 0.133 121.408 121.223 0.086 0.000 1.990 251 L HA -0.225 4.112 4.340 -0.005 0.000 0.213 251 L C 2.141 179.071 176.870 0.100 0.000 1.072 251 L CA 1.852 56.733 54.840 0.069 0.000 0.755 251 L CB -1.085 41.008 42.059 0.056 0.000 0.889 251 L HN 0.263 nan 8.230 nan 0.000 0.432 252 Y N 0.205 120.523 120.300 0.031 0.000 2.128 252 Y HA -0.325 4.222 4.550 -0.005 0.000 0.284 252 Y C 2.735 178.670 175.900 0.059 0.000 1.154 252 Y CA 2.237 60.362 58.100 0.042 0.000 1.149 252 Y CB 0.008 38.495 38.460 0.045 0.000 0.976 252 Y HN 0.378 nan 8.280 nan 0.000 0.505 253 E N -0.009 120.389 120.200 0.329 0.000 2.051 253 E HA -0.214 4.133 4.350 -0.005 0.000 0.192 253 E C 2.134 178.839 176.600 0.175 0.000 0.991 253 E CA 1.564 58.127 56.400 0.271 0.000 0.799 253 E CB -0.313 29.518 29.700 0.217 0.000 0.748 253 E HN 0.564 nan 8.360 nan 0.000 0.449 254 L N 0.538 121.830 121.223 0.116 0.000 2.046 254 L HA -0.201 4.136 4.340 -0.005 0.000 0.208 254 L C 2.580 179.488 176.870 0.063 0.000 1.077 254 L CA 0.809 55.698 54.840 0.082 0.000 0.747 254 L CB -0.352 41.739 42.059 0.054 0.000 0.896 254 L HN 0.249 nan 8.230 nan 0.000 0.432 255 L N -1.082 120.155 121.223 0.023 0.000 2.046 255 L HA -0.181 4.156 4.340 -0.005 0.000 0.208 255 L C 2.709 179.572 176.870 -0.011 0.000 1.077 255 L CA 1.049 55.881 54.840 -0.012 0.000 0.747 255 L CB -0.458 41.559 42.059 -0.069 0.000 0.896 255 L HN 0.173 nan 8.230 nan 0.000 0.432 256 S N -0.478 115.200 115.700 -0.036 0.000 2.368 256 S HA -0.153 4.315 4.470 -0.005 0.000 0.225 256 S C 2.055 176.813 174.600 0.264 0.000 1.030 256 S CA 1.108 59.318 58.200 0.017 0.000 0.999 256 S CB -0.222 62.924 63.200 -0.089 0.000 0.844 256 S HN 0.341 nan 8.310 nan 0.000 0.459 257 R N 0.782 121.464 120.500 0.304 0.000 2.096 257 R HA -0.032 4.305 4.340 -0.005 0.000 0.235 257 R C 2.719 179.118 176.300 0.165 0.000 1.127 257 R CA 1.342 57.592 56.100 0.250 0.000 0.968 257 R CB -0.501 29.881 30.300 0.135 0.000 0.861 257 R HN 0.326 nan 8.270 nan 0.000 0.440 258 S N 0.705 116.472 115.700 0.112 0.000 2.368 258 S HA -0.101 4.366 4.470 -0.005 0.000 0.225 258 S C 1.921 176.564 174.600 0.071 0.000 1.030 258 S CA 1.022 59.265 58.200 0.072 0.000 0.999 258 S CB -0.102 63.131 63.200 0.055 0.000 0.844 258 S HN 0.195 nan 8.310 nan 0.000 0.459 259 I N 0.554 121.178 120.570 0.089 0.000 2.142 259 I HA -0.179 3.988 4.170 -0.005 0.000 0.240 259 I C 2.505 178.702 176.117 0.133 0.000 1.078 259 I CA 1.846 63.198 61.300 0.086 0.000 1.343 259 I CB -0.522 37.519 38.000 0.068 0.000 1.046 259 I HN 0.409 nan 8.210 nan 0.000 0.405 260 H N 1.168 120.296 119.070 0.096 0.000 2.387 260 H HA -0.171 4.382 4.556 -0.005 0.000 0.299 260 H C 2.037 177.394 175.328 0.048 0.000 1.090 260 H CA 1.758 57.871 56.048 0.108 0.000 1.332 260 H CB -0.062 29.829 29.762 0.214 0.000 1.386 260 H HN 0.297 nan 8.280 nan 0.000 0.516 261 E N -0.250 119.939 120.200 -0.019 0.000 2.147 261 E HA -0.225 4.123 4.350 -0.005 0.000 0.199 261 E C 1.864 178.409 176.600 -0.092 0.000 1.005 261 E CA 1.213 57.562 56.400 -0.085 0.000 0.810 261 E CB 0.037 29.724 29.700 -0.022 0.000 0.736 261 E HN 0.326 nan 8.360 nan 0.000 0.460 262 R N 0.122 120.593 120.500 -0.049 0.000 2.313 262 R HA 0.055 4.393 4.340 -0.005 0.000 0.199 262 R C 0.739 177.010 176.300 -0.049 0.000 0.958 262 R CA 0.914 56.990 56.100 -0.041 0.000 1.047 262 R CB -0.545 29.746 30.300 -0.016 0.000 0.955 262 R HN 0.223 nan 8.270 nan 0.000 0.481 263 Q N 0.000 119.747 119.800 -0.088 0.000 2.315 263 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 263 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 263 Q CB 0.000 28.694 28.738 -0.073 0.000 1.108 263 Q HN 0.000 nan 8.270 nan 0.000 0.481