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 1jcl_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMTDLKASSL RALKLMDLTT LNDDDTDEKV IALCHQAKTP VGNTAAICIY DATA SEQUENCE PRFIPIARKT LKEQGTPEIR IATVTNFPHG NDDIDIALAE TRAAIAYGAD DATA SEQUENCE EVDVVFPYRA LMAGNEQVGF DLVKACKEAC AAANVLLKVI IETGELKDEA DATA SEQUENCE LIRKASEISI KAGADFIKTS TGKVAVNATP ESARIMMEVI RDMGVEKTVG DATA SEQUENCE FKPAGGVRTA EDAQKYLAIA DELFGADWAD ARHYRFGASS LLASLLKALG DATA SEQUENCE HG 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.334 175.328 0.009 0.000 0.993 0 H CA 0.000 56.052 56.048 0.007 0.000 1.023 0 H CB 0.000 29.764 29.762 0.004 0.000 1.292 1 M N 4.100 123.538 119.600 -0.269 0.000 2.233 1 M HA 0.408 4.892 4.480 0.007 0.000 0.350 1 M C -0.401 175.740 176.300 -0.265 0.000 1.176 1 M CA 0.422 55.609 55.300 -0.190 0.000 1.150 1 M CB 0.518 33.033 32.600 -0.141 0.000 1.530 1 M HN 0.753 nan 8.290 nan 0.000 0.459 2 T N 0.004 114.504 114.554 -0.089 0.000 2.901 2 T HA 0.484 4.838 4.350 0.007 0.000 0.293 2 T C 0.300 174.990 174.700 -0.018 0.000 1.084 2 T CA -0.887 61.191 62.100 -0.037 0.000 1.008 2 T CB 1.015 69.911 68.868 0.048 0.000 1.170 2 T HN 0.585 nan 8.240 nan 0.000 0.509 3 D N 0.064 120.461 120.400 -0.005 0.000 2.123 3 D HA -0.072 4.572 4.640 0.007 0.000 0.196 3 D C 1.871 178.176 176.300 0.009 0.000 0.992 3 D CA 0.901 54.902 54.000 0.002 0.000 0.833 3 D CB -0.172 40.632 40.800 0.006 0.000 0.954 3 D HN 0.363 nan 8.370 nan 0.000 0.455 4 L N 1.093 122.325 121.223 0.014 0.000 2.056 4 L HA -0.095 4.249 4.340 0.007 0.000 0.207 4 L C 1.910 178.789 176.870 0.015 0.000 1.078 4 L CA 1.678 56.527 54.840 0.015 0.000 0.749 4 L CB -0.260 41.809 42.059 0.017 0.000 0.901 4 L HN -0.146 nan 8.230 nan 0.000 0.433 5 K N -0.597 119.814 120.400 0.018 0.000 2.026 5 K HA -0.113 4.212 4.320 0.007 0.000 0.208 5 K C 2.088 178.698 176.600 0.016 0.000 1.048 5 K CA 1.366 57.665 56.287 0.021 0.000 0.929 5 K CB -0.400 32.115 32.500 0.027 0.000 0.713 5 K HN 0.454 nan 8.250 nan 0.000 0.439 6 A N 1.570 124.396 122.820 0.009 0.000 1.877 6 A HA -0.199 4.125 4.320 0.007 0.000 0.216 6 A C 2.260 179.855 177.584 0.019 0.000 1.186 6 A CA 2.244 54.287 52.037 0.010 0.000 0.620 6 A CB -0.772 18.230 19.000 0.003 0.000 0.822 6 A HN 0.416 nan 8.150 nan 0.000 0.443 7 S N -0.421 115.292 115.700 0.021 0.000 2.382 7 S HA -0.123 4.351 4.470 0.007 0.000 0.228 7 S C 2.018 176.631 174.600 0.022 0.000 1.027 7 S CA 1.669 59.888 58.200 0.032 0.000 0.991 7 S CB -0.693 62.529 63.200 0.036 0.000 0.823 7 S HN 0.428 nan 8.310 nan 0.000 0.469 8 S N 1.844 117.548 115.700 0.005 0.000 2.383 8 S HA 0.083 4.557 4.470 0.007 0.000 0.227 8 S C 1.711 176.309 174.600 -0.003 0.000 1.026 8 S CA 1.075 59.267 58.200 -0.014 0.000 0.981 8 S CB -0.569 62.625 63.200 -0.009 0.000 0.818 8 S HN 0.436 nan 8.310 nan 0.000 0.472 9 L N 1.975 123.205 121.223 0.012 0.000 2.093 9 L HA 0.048 4.393 4.340 0.007 0.000 0.208 9 L C 2.180 179.066 176.870 0.027 0.000 1.085 9 L CA 1.573 56.421 54.840 0.013 0.000 0.755 9 L CB -0.405 41.661 42.059 0.011 0.000 0.904 9 L HN 0.094 nan 8.230 nan 0.000 0.435 10 R N -0.592 119.933 120.500 0.042 0.000 2.073 10 R HA -0.121 4.224 4.340 0.007 0.000 0.234 10 R C 2.276 178.649 176.300 0.122 0.000 1.134 10 R CA 1.408 57.550 56.100 0.071 0.000 0.952 10 R CB -0.721 29.622 30.300 0.071 0.000 0.850 10 R HN 0.505 nan 8.270 nan 0.000 0.433 11 A N 1.290 124.180 122.820 0.117 0.000 1.933 11 A HA -0.158 4.166 4.320 0.007 0.000 0.218 11 A C 2.153 179.798 177.584 0.101 0.000 1.175 11 A CA 1.102 53.227 52.037 0.147 0.000 0.628 11 A CB -0.568 18.310 19.000 -0.203 0.000 0.814 11 A HN 0.343 nan 8.150 nan 0.000 0.444 12 L N -0.420 120.820 121.223 0.030 0.000 1.989 12 L HA -0.212 4.132 4.340 0.007 0.000 0.211 12 L C 2.283 179.184 176.870 0.051 0.000 1.071 12 L CA 2.158 57.011 54.840 0.020 0.000 0.749 12 L CB -0.275 41.782 42.059 -0.003 0.000 0.890 12 L HN 0.316 nan 8.230 nan 0.000 0.431 13 K N -0.415 120.021 120.400 0.058 0.000 2.442 13 K HA -0.048 4.276 4.320 0.007 0.000 0.198 13 K C 1.545 178.195 176.600 0.084 0.000 1.042 13 K CA 0.774 57.094 56.287 0.055 0.000 0.958 13 K CB -0.000 32.525 32.500 0.041 0.000 0.766 13 K HN 0.405 nan 8.250 nan 0.000 0.474 14 L N 0.372 121.686 121.223 0.151 0.000 2.667 14 L HA 0.240 4.585 4.340 0.007 0.000 0.232 14 L C 0.571 177.558 176.870 0.194 0.000 1.138 14 L CA -0.405 54.551 54.840 0.194 0.000 0.921 14 L CB 0.138 42.383 42.059 0.310 0.000 1.180 14 L HN 0.191 nan 8.230 nan 0.000 0.487 15 M N 0.721 120.413 119.600 0.153 0.000 2.217 15 M HA 0.127 4.611 4.480 0.007 0.000 0.354 15 M C -0.837 175.477 176.300 0.022 0.000 1.225 15 M CA -0.008 55.365 55.300 0.122 0.000 1.137 15 M CB 0.796 33.438 32.600 0.070 0.000 1.576 15 M HN -0.079 nan 8.290 nan 0.000 0.461 16 D N 5.351 125.740 120.400 -0.019 0.000 2.479 16 D HA 0.225 4.869 4.640 0.007 0.000 0.218 16 D C -0.732 175.525 176.300 -0.072 0.000 1.131 16 D CA -0.233 53.716 54.000 -0.084 0.000 0.916 16 D CB 0.351 41.059 40.800 -0.153 0.000 1.022 16 D HN 0.401 nan 8.370 nan 0.000 0.515 17 L N 2.578 123.763 121.223 -0.063 0.000 2.418 17 L HA 0.230 4.574 4.340 0.007 0.000 0.274 17 L C -0.174 176.639 176.870 -0.095 0.000 1.135 17 L CA 0.623 55.425 54.840 -0.064 0.000 0.870 17 L CB 0.378 42.405 42.059 -0.053 0.000 1.154 17 L HN 0.129 nan 8.230 nan 0.000 0.462 18 T N 3.460 117.954 114.554 -0.100 0.000 2.885 18 T HA 0.529 4.883 4.350 0.007 0.000 0.285 18 T C -0.477 174.141 174.700 -0.138 0.000 1.019 18 T CA -0.503 61.514 62.100 -0.138 0.000 1.010 18 T CB 1.534 70.320 68.868 -0.138 0.000 1.022 18 T HN 0.662 nan 8.240 nan 0.000 0.466 19 T N 2.921 117.368 114.554 -0.178 0.000 2.937 19 T HA 0.608 4.962 4.350 0.007 0.000 0.297 19 T C -1.394 173.158 174.700 -0.247 0.000 0.991 19 T CA -0.578 61.420 62.100 -0.171 0.000 0.990 19 T CB 0.121 68.892 68.868 -0.162 0.000 0.991 19 T HN 0.451 nan 8.240 nan 0.000 0.440 20 L N 6.000 127.091 121.223 -0.220 0.000 2.470 20 L HA 0.514 4.858 4.340 0.007 0.000 0.256 20 L C -0.379 176.522 176.870 0.051 0.000 1.357 20 L CA -0.702 53.919 54.840 -0.365 0.000 0.902 20 L CB 0.639 42.378 42.059 -0.534 0.000 1.121 20 L HN 0.519 nan 8.230 nan 0.000 0.507 21 N N 0.031 118.851 118.700 0.199 0.000 2.265 21 N HA 0.249 4.993 4.740 0.007 0.000 0.300 21 N C -0.118 175.556 175.510 0.273 0.000 1.148 21 N CA -0.675 52.501 53.050 0.209 0.000 0.772 21 N CB 2.476 41.016 38.487 0.088 0.000 1.434 21 N HN 0.185 nan 8.380 nan 0.000 0.481 22 D N 0.239 120.747 120.400 0.180 0.000 2.182 22 D HA -0.153 4.492 4.640 0.007 0.000 0.201 22 D C 0.803 177.159 176.300 0.095 0.000 0.986 22 D CA 1.456 55.523 54.000 0.112 0.000 0.847 22 D CB -0.000 40.844 40.800 0.074 0.000 0.942 22 D HN 0.624 nan 8.370 nan 0.000 0.467 23 D N -0.007 120.443 120.400 0.082 0.000 2.325 23 D HA -0.037 4.607 4.640 0.007 0.000 0.225 23 D C -0.142 176.186 176.300 0.047 0.000 1.096 23 D CA -0.280 53.755 54.000 0.058 0.000 0.844 23 D CB -0.292 40.529 40.800 0.035 0.000 0.925 23 D HN -0.118 nan 8.370 nan 0.000 0.513 24 D N 0.874 121.315 120.400 0.069 0.000 2.400 24 D HA 0.224 4.868 4.640 0.007 0.000 0.238 24 D C 0.775 177.044 176.300 -0.050 0.000 1.157 24 D CA 0.639 54.604 54.000 -0.058 0.000 0.889 24 D CB 1.162 41.899 40.800 -0.105 0.000 1.199 24 D HN 0.321 nan 8.370 nan 0.000 0.436 25 T N -2.066 112.344 114.554 -0.240 0.000 2.865 25 T HA 0.270 4.624 4.350 0.007 0.000 0.294 25 T C 0.586 175.113 174.700 -0.288 0.000 1.119 25 T CA -0.820 61.215 62.100 -0.107 0.000 1.007 25 T CB 1.433 70.282 68.868 -0.031 0.000 1.225 25 T HN -0.046 nan 8.240 nan 0.000 0.515 26 D N 0.601 120.997 120.400 -0.006 0.000 2.133 26 D HA -0.085 4.559 4.640 0.007 0.000 0.195 26 D C 1.790 178.028 176.300 -0.103 0.000 0.997 26 D CA 1.623 55.614 54.000 -0.014 0.000 0.840 26 D CB -0.138 40.709 40.800 0.078 0.000 0.947 26 D HN 0.749 nan 8.370 nan 0.000 0.452 27 E N 0.631 120.785 120.200 -0.076 0.000 2.077 27 E HA -0.126 4.229 4.350 0.007 0.000 0.193 27 E C 2.010 178.540 176.600 -0.117 0.000 0.989 27 E CA 0.961 57.317 56.400 -0.073 0.000 0.800 27 E CB -0.046 29.631 29.700 -0.039 0.000 0.746 27 E HN 0.254 nan 8.360 nan 0.000 0.452 28 K N 0.128 120.435 120.400 -0.156 0.000 2.097 28 K HA -0.070 4.254 4.320 0.007 0.000 0.205 28 K C 2.088 178.552 176.600 -0.225 0.000 1.050 28 K CA 1.048 57.230 56.287 -0.175 0.000 0.938 28 K CB -0.065 32.324 32.500 -0.185 0.000 0.718 28 K HN -0.014 nan 8.250 nan 0.000 0.442 29 V N 1.677 121.404 119.914 -0.311 0.000 2.358 29 V HA -0.223 3.901 4.120 0.007 0.000 0.246 29 V C 2.120 178.074 176.094 -0.235 0.000 1.047 29 V CA 1.516 63.637 62.300 -0.297 0.000 1.035 29 V CB -0.351 31.244 31.823 -0.380 0.000 0.658 29 V HN 0.264 nan 8.190 nan 0.000 0.452 30 I N 0.598 121.032 120.570 -0.227 0.000 2.163 30 I HA -0.280 3.894 4.170 0.007 0.000 0.243 30 I C 2.686 178.535 176.117 -0.447 0.000 1.085 30 I CA 1.634 62.743 61.300 -0.318 0.000 1.347 30 I CB -0.619 37.250 38.000 -0.219 0.000 1.044 30 I HN 0.296 nan 8.210 nan 0.000 0.408 31 A N 0.560 123.236 122.820 -0.240 0.000 1.908 31 A HA -0.232 4.092 4.320 0.007 0.000 0.218 31 A C 2.281 179.794 177.584 -0.118 0.000 1.181 31 A CA 1.644 53.606 52.037 -0.125 0.000 0.627 31 A CB -0.836 18.132 19.000 -0.053 0.000 0.818 31 A HN 0.398 nan 8.150 nan 0.000 0.445 32 L N -0.374 120.761 121.223 -0.147 0.000 2.046 32 L HA -0.190 4.154 4.340 0.007 0.000 0.208 32 L C 2.529 179.333 176.870 -0.110 0.000 1.077 32 L CA 2.200 56.970 54.840 -0.117 0.000 0.747 32 L CB -0.603 41.373 42.059 -0.139 0.000 0.896 32 L HN 0.484 nan 8.230 nan 0.000 0.432 33 C N -0.797 118.401 119.300 -0.170 0.000 2.413 33 C HA -0.173 4.291 4.460 0.007 0.000 0.276 33 C C 2.640 177.604 174.990 -0.042 0.000 1.248 33 C CA 0.648 59.584 59.018 -0.136 0.000 1.742 33 C CB -1.438 26.184 27.740 -0.196 0.000 2.017 33 C HN 0.614 nan 8.230 nan 0.000 0.481 34 H N 0.661 119.710 119.070 -0.036 0.000 2.387 34 H HA -0.108 4.452 4.556 0.007 0.000 0.299 34 H C 2.261 177.572 175.328 -0.029 0.000 1.090 34 H CA 1.428 57.459 56.048 -0.029 0.000 1.332 34 H CB -0.729 29.017 29.762 -0.026 0.000 1.386 34 H HN 0.638 nan 8.280 nan 0.000 0.516 35 Q N 0.008 119.856 119.800 0.080 0.000 2.170 35 Q HA -0.022 4.322 4.340 0.007 0.000 0.203 35 Q C 2.374 178.381 176.000 0.011 0.000 0.976 35 Q CA 1.103 56.924 55.803 0.030 0.000 0.858 35 Q CB 0.002 28.741 28.738 0.001 0.000 0.907 35 Q HN 0.427 nan 8.270 nan 0.000 0.433 36 A N 1.166 123.987 122.820 0.002 0.000 2.121 36 A HA -0.106 4.218 4.320 0.007 0.000 0.218 36 A C 1.167 178.750 177.584 -0.001 0.000 1.154 36 A CA 0.545 52.577 52.037 -0.008 0.000 0.679 36 A CB -0.083 18.904 19.000 -0.021 0.000 0.795 36 A HN 0.062 nan 8.150 nan 0.000 0.458 37 K N 1.828 122.236 120.400 0.014 0.000 2.244 37 K HA 0.234 4.558 4.320 0.007 0.000 0.263 37 K C -0.180 176.418 176.600 -0.003 0.000 1.103 37 K CA 0.105 56.397 56.287 0.008 0.000 0.966 37 K CB 0.074 32.588 32.500 0.023 0.000 1.429 37 K HN 0.382 nan 8.250 nan 0.000 0.434 38 T N 0.436 114.979 114.554 -0.018 0.000 2.944 38 T HA 0.393 4.747 4.350 0.007 0.000 0.284 38 T C -1.792 172.873 174.700 -0.057 0.000 1.010 38 T CA -1.880 60.201 62.100 -0.031 0.000 1.025 38 T CB 1.362 70.208 68.868 -0.036 0.000 1.079 38 T HN 0.233 nan 8.240 nan 0.000 0.516 39 P HA 0.034 nan 4.420 nan 0.000 0.225 39 P C 1.219 178.397 177.300 -0.203 0.000 1.148 39 P CA 0.531 63.559 63.100 -0.120 0.000 0.779 39 P CB -0.157 31.481 31.700 -0.103 0.000 0.780 40 V N -5.587 114.191 119.914 -0.225 0.000 3.578 40 V HA 0.663 4.787 4.120 0.007 0.000 0.290 40 V C 0.630 176.663 176.094 -0.102 0.000 1.376 40 V CA 0.350 62.528 62.300 -0.203 0.000 1.083 40 V CB -0.301 31.370 31.823 -0.254 0.000 0.911 40 V HN 0.200 nan 8.190 nan 0.000 0.433 41 G N 0.241 108.997 108.800 -0.074 0.000 2.361 41 G HA2 0.040 4.004 3.960 0.007 0.000 0.331 41 G HA3 0.040 4.004 3.960 0.007 0.000 0.331 41 G C -1.472 173.410 174.900 -0.029 0.000 1.324 41 G CA -0.572 44.503 45.100 -0.042 0.000 0.984 41 G HN 0.443 nan 8.290 nan 0.000 0.586 42 N N -0.019 118.671 118.700 -0.017 0.000 2.492 42 N HA 0.623 5.367 4.740 0.007 0.000 0.289 42 N C 0.696 176.202 175.510 -0.006 0.000 1.133 42 N CA -0.188 52.855 53.050 -0.011 0.000 0.961 42 N CB 1.514 39.996 38.487 -0.009 0.000 1.186 42 N HN 0.877 nan 8.380 nan 0.000 0.493 43 T N -1.618 112.932 114.554 -0.007 0.000 2.802 43 T HA 0.167 4.522 4.350 0.007 0.000 0.305 43 T C 1.325 176.023 174.700 -0.004 0.000 1.053 43 T CA -0.460 61.640 62.100 -0.001 0.000 1.058 43 T CB 0.894 69.757 68.868 -0.008 0.000 0.988 43 T HN 0.542 nan 8.240 nan 0.000 0.539 44 A N 1.418 124.240 122.820 0.002 0.000 1.930 44 A HA 0.499 4.824 4.320 0.007 0.000 0.217 44 A C 1.367 178.930 177.584 -0.035 0.000 1.175 44 A CA 1.124 53.155 52.037 -0.010 0.000 0.627 44 A CB -0.903 18.095 19.000 -0.004 0.000 0.815 44 A HN 1.619 nan 8.150 nan 0.000 0.443 45 A N -1.614 121.178 122.820 -0.048 0.000 2.581 45 A HA 0.633 4.957 4.320 0.007 0.000 0.290 45 A C -0.664 176.877 177.584 -0.073 0.000 1.119 45 A CA -0.151 51.844 52.037 -0.070 0.000 0.670 45 A CB 0.240 19.177 19.000 -0.105 0.000 1.280 45 A HN 0.900 nan 8.150 nan 0.000 0.425 46 I N -2.448 118.071 120.570 -0.085 0.000 2.910 46 I HA 0.857 5.031 4.170 0.007 0.000 0.310 46 I C -0.528 175.513 176.117 -0.127 0.000 1.043 46 I CA -0.871 60.370 61.300 -0.100 0.000 1.053 46 I CB 1.909 39.853 38.000 -0.094 0.000 1.242 46 I HN 0.709 nan 8.210 nan 0.000 0.452 47 C N 6.561 125.770 119.300 -0.152 0.000 2.446 47 C HA 0.812 5.277 4.460 0.007 0.000 0.329 47 C C -0.389 174.463 174.990 -0.229 0.000 1.166 47 C CA -0.377 58.523 59.018 -0.196 0.000 1.341 47 C CB -0.117 27.490 27.740 -0.222 0.000 1.970 47 C HN 0.817 nan 8.230 nan 0.000 0.452 48 I N 2.059 122.496 120.570 -0.221 0.000 3.095 48 I HA 0.561 4.735 4.170 0.007 0.000 0.310 48 I C -1.195 174.816 176.117 -0.176 0.000 1.196 48 I CA -1.137 60.048 61.300 -0.192 0.000 0.985 48 I CB 1.551 39.508 38.000 -0.070 0.000 1.250 48 I HN 0.569 nan 8.210 nan 0.000 0.446 49 Y N 1.918 122.238 120.300 0.034 0.000 2.457 49 Y HA 0.155 4.709 4.550 0.007 0.000 0.341 49 Y C -1.478 174.344 175.900 -0.129 0.000 1.240 49 Y CA -0.735 57.350 58.100 -0.025 0.000 1.437 49 Y CB 0.306 38.798 38.460 0.055 0.000 1.328 49 Y HN 0.445 nan 8.280 nan 0.000 0.588 50 P HA -0.238 nan 4.420 nan 0.000 0.216 50 P C 1.080 177.838 177.300 -0.904 0.000 1.150 50 P CA 1.997 64.913 63.100 -0.307 0.000 0.837 50 P CB 0.016 31.675 31.700 -0.068 0.000 0.786 51 R N -0.894 119.102 120.500 -0.841 0.000 2.193 51 R HA -0.068 4.276 4.340 0.007 0.000 0.229 51 R C 1.409 177.216 176.300 -0.821 0.000 1.110 51 R CA 1.388 56.883 56.100 -1.008 0.000 0.988 51 R CB -1.448 28.422 30.300 -0.717 0.000 0.871 51 R HN 0.202 nan 8.270 nan 0.000 0.458 52 F N 0.705 120.480 119.950 -0.291 0.000 2.765 52 F HA 0.272 4.803 4.527 0.007 0.000 0.302 52 F C 1.809 177.500 175.800 -0.181 0.000 1.111 52 F CA -0.301 57.592 58.000 -0.178 0.000 1.359 52 F CB 0.071 39.005 39.000 -0.110 0.000 1.097 52 F HN -0.128 nan 8.300 nan 0.000 0.577 53 I N 1.028 121.510 120.570 -0.145 0.000 2.179 53 I HA -0.205 3.969 4.170 0.007 0.000 0.242 53 I C -0.494 175.611 176.117 -0.020 0.000 1.088 53 I CA 1.386 62.639 61.300 -0.078 0.000 1.357 53 I CB -1.497 36.446 38.000 -0.095 0.000 1.051 53 I HN 0.023 nan 8.210 nan 0.000 0.409 54 P HA -0.176 nan 4.420 nan 0.000 0.216 54 P C 1.835 179.151 177.300 0.026 0.000 1.153 54 P CA 1.296 64.418 63.100 0.036 0.000 0.848 54 P CB 0.041 31.784 31.700 0.071 0.000 0.787 55 I N -0.435 120.155 120.570 0.033 0.000 2.439 55 I HA -0.117 4.058 4.170 0.007 0.000 0.251 55 I C 1.994 178.115 176.117 0.006 0.000 1.139 55 I CA 0.950 62.269 61.300 0.031 0.000 1.438 55 I CB -1.130 36.905 38.000 0.058 0.000 1.085 55 I HN -0.182 nan 8.210 nan 0.000 0.427 56 A N 0.292 123.114 122.820 0.003 0.000 1.902 56 A HA -0.241 4.083 4.320 0.007 0.000 0.217 56 A C 2.458 180.027 177.584 -0.024 0.000 1.181 56 A CA 1.859 53.878 52.037 -0.029 0.000 0.623 56 A CB -0.654 18.326 19.000 -0.033 0.000 0.818 56 A HN 0.406 nan 8.150 nan 0.000 0.443 57 R N 0.374 120.869 120.500 -0.009 0.000 2.083 57 R HA -0.152 4.192 4.340 0.007 0.000 0.237 57 R C 2.166 178.467 176.300 0.001 0.000 1.137 57 R CA 2.265 58.363 56.100 -0.003 0.000 0.951 57 R CB -0.451 29.853 30.300 0.006 0.000 0.851 57 R HN 0.572 nan 8.270 nan 0.000 0.434 58 K N -1.003 119.400 120.400 0.005 0.000 2.032 58 K HA -0.121 4.203 4.320 0.007 0.000 0.209 58 K C 1.644 178.250 176.600 0.009 0.000 1.048 58 K CA 2.020 58.313 56.287 0.010 0.000 0.927 58 K CB -0.186 32.322 32.500 0.014 0.000 0.712 58 K HN 0.237 nan 8.250 nan 0.000 0.441 59 T N 1.859 116.411 114.554 -0.004 0.000 2.708 59 T HA -0.099 4.255 4.350 0.007 0.000 0.266 59 T C 1.823 176.532 174.700 0.016 0.000 1.037 59 T CA 1.385 63.482 62.100 -0.005 0.000 1.146 59 T CB -0.164 68.654 68.868 -0.084 0.000 0.865 59 T HN 0.157 nan 8.240 nan 0.000 0.435 60 L N 0.755 121.975 121.223 -0.004 0.000 2.083 60 L HA -0.108 4.236 4.340 0.007 0.000 0.209 60 L C 2.709 179.588 176.870 0.016 0.000 1.083 60 L CA 1.376 56.219 54.840 0.006 0.000 0.752 60 L CB -0.478 41.575 42.059 -0.010 0.000 0.899 60 L HN 0.224 nan 8.230 nan 0.000 0.433 61 K N 0.476 120.883 120.400 0.012 0.000 2.057 61 K HA -0.186 4.139 4.320 0.007 0.000 0.206 61 K C 1.897 178.508 176.600 0.019 0.000 1.050 61 K CA 1.418 57.713 56.287 0.013 0.000 0.935 61 K CB 0.047 32.553 32.500 0.011 0.000 0.715 61 K HN 0.334 nan 8.250 nan 0.000 0.439 62 E N 0.313 120.530 120.200 0.028 0.000 2.204 62 E HA -0.190 4.164 4.350 0.007 0.000 0.194 62 E C 1.624 178.246 176.600 0.036 0.000 0.989 62 E CA 1.055 57.474 56.400 0.032 0.000 0.824 62 E CB 0.136 29.862 29.700 0.043 0.000 0.756 62 E HN 0.542 nan 8.360 nan 0.000 0.477 63 Q N -0.359 119.471 119.800 0.050 0.000 2.320 63 Q HA 0.145 4.490 4.340 0.007 0.000 0.201 63 Q C 0.830 176.844 176.000 0.022 0.000 0.910 63 Q CA 0.508 56.337 55.803 0.042 0.000 0.946 63 Q CB 0.528 29.317 28.738 0.085 0.000 1.062 63 Q HN 0.142 nan 8.270 nan 0.000 0.503 64 G N 1.395 110.206 108.800 0.017 0.000 2.160 64 G HA2 -0.286 3.678 3.960 0.007 0.000 0.244 64 G HA3 -0.286 3.678 3.960 0.007 0.000 0.244 64 G C 0.267 175.171 174.900 0.007 0.000 1.022 64 G CA 0.559 45.665 45.100 0.009 0.000 0.741 64 G HN 0.621 nan 8.290 nan 0.000 0.508 65 T N -2.292 112.268 114.554 0.010 0.000 3.532 65 T HA 0.630 4.984 4.350 0.007 0.000 0.241 65 T C -0.988 173.713 174.700 0.001 0.000 1.238 65 T CA -0.580 61.523 62.100 0.005 0.000 1.405 65 T CB 1.914 70.786 68.868 0.007 0.000 0.971 65 T HN 0.106 nan 8.240 nan 0.000 0.640 66 P HA -0.072 nan 4.420 nan 0.000 0.230 66 P C 1.280 178.576 177.300 -0.006 0.000 1.158 66 P CA 0.796 63.895 63.100 -0.002 0.000 0.769 66 P CB 0.298 31.998 31.700 0.000 0.000 0.807 67 E N 0.384 120.580 120.200 -0.006 0.000 2.481 67 E HA -0.018 4.336 4.350 0.007 0.000 0.195 67 E C 0.724 177.316 176.600 -0.013 0.000 1.047 67 E CA -0.069 56.326 56.400 -0.008 0.000 0.867 67 E CB -0.590 29.106 29.700 -0.006 0.000 0.858 67 E HN 0.306 nan 8.360 nan 0.000 0.513 68 I N 3.019 123.580 120.570 -0.015 0.000 2.517 68 I HA 0.049 4.223 4.170 0.007 0.000 0.285 68 I C 0.694 176.793 176.117 -0.030 0.000 1.106 68 I CA -0.111 61.175 61.300 -0.022 0.000 1.402 68 I CB 0.357 38.344 38.000 -0.022 0.000 1.399 68 I HN -0.156 nan 8.210 nan 0.000 0.535 69 R N 6.346 126.822 120.500 -0.039 0.000 2.582 69 R HA 0.520 4.865 4.340 0.007 0.000 0.271 69 R C -0.567 175.698 176.300 -0.059 0.000 1.078 69 R CA -0.368 55.704 56.100 -0.047 0.000 1.127 69 R CB 0.793 31.058 30.300 -0.057 0.000 1.038 69 R HN 0.529 nan 8.270 nan 0.000 0.500 70 I N 1.892 122.428 120.570 -0.057 0.000 2.354 70 I HA 0.336 4.510 4.170 0.007 0.000 0.286 70 I C -0.077 175.991 176.117 -0.080 0.000 1.007 70 I CA -0.544 60.716 61.300 -0.066 0.000 1.167 70 I CB 1.639 39.610 38.000 -0.048 0.000 1.320 70 I HN 0.626 nan 8.210 nan 0.000 0.458 71 A N 4.607 127.361 122.820 -0.110 0.000 2.294 71 A HA 0.881 5.205 4.320 0.007 0.000 0.330 71 A C -0.162 177.337 177.584 -0.142 0.000 1.133 71 A CA -0.344 51.613 52.037 -0.133 0.000 0.836 71 A CB 1.786 20.680 19.000 -0.177 0.000 1.190 71 A HN 0.607 nan 8.150 nan 0.000 0.492 72 T N -1.155 113.313 114.554 -0.144 0.000 2.681 72 T HA 0.618 4.973 4.350 0.007 0.000 0.296 72 T C -1.321 173.266 174.700 -0.189 0.000 1.157 72 T CA 0.290 62.292 62.100 -0.165 0.000 1.025 72 T CB 1.226 70.037 68.868 -0.096 0.000 1.441 72 T HN 1.759 nan 8.240 nan 0.000 0.504 73 V N 0.724 120.505 119.914 -0.221 0.000 2.823 73 V HA 0.997 5.122 4.120 0.007 0.000 0.312 73 V C -0.360 175.717 176.094 -0.028 0.000 1.072 73 V CA -0.420 61.742 62.300 -0.231 0.000 0.937 73 V CB 1.181 32.561 31.823 -0.739 0.000 1.013 73 V HN 1.211 nan 8.190 nan 0.000 0.430 74 T N -0.562 114.035 114.554 0.072 0.000 2.883 74 T HA 0.591 4.946 4.350 0.007 0.000 0.296 74 T C 0.102 174.917 174.700 0.191 0.000 1.117 74 T CA -0.027 62.151 62.100 0.130 0.000 1.006 74 T CB 1.472 70.388 68.868 0.081 0.000 1.191 74 T HN 1.578 nan 8.240 nan 0.000 0.508 75 N N -0.665 118.133 118.700 0.163 0.000 2.725 75 N HA -0.176 4.569 4.740 0.007 0.000 0.249 75 N C -0.984 174.645 175.510 0.199 0.000 1.103 75 N CA 0.724 53.863 53.050 0.148 0.000 0.707 75 N CB -1.590 36.959 38.487 0.103 0.000 1.043 75 N HN 0.706 nan 8.380 nan 0.000 0.553 76 F N 0.161 120.149 119.950 0.063 0.000 2.508 76 F HA 0.643 5.175 4.527 0.008 0.000 0.325 76 F C -1.474 174.319 175.800 -0.011 0.000 1.090 76 F CA -1.719 56.310 58.000 0.049 0.000 0.945 76 F CB 1.572 40.621 39.000 0.082 0.000 1.156 76 F HN -0.100 nan 8.300 nan 0.000 0.463 77 P HA 0.041 nan 4.420 nan 0.000 0.261 77 P C 0.731 177.749 177.300 -0.470 0.000 1.268 77 P CA 0.728 63.150 63.100 -1.129 0.000 0.833 77 P CB 0.078 31.077 31.700 -1.168 0.000 1.231 78 H N 0.599 119.613 119.070 -0.093 0.000 2.495 78 H HA 0.106 4.666 4.556 0.006 0.000 0.287 78 H C 1.475 176.777 175.328 -0.043 0.000 1.033 78 H CA 1.181 57.208 56.048 -0.035 0.000 1.307 78 H CB -0.535 29.202 29.762 -0.042 0.000 1.401 78 H HN 0.220 nan 8.280 nan 0.000 0.555 79 G N 1.924 110.778 108.800 0.090 0.000 2.295 79 G HA2 -0.289 3.675 3.960 0.007 0.000 0.287 79 G HA3 -0.289 3.675 3.960 0.007 0.000 0.287 79 G C -0.049 174.787 174.900 -0.106 0.000 1.055 79 G CA 0.209 45.322 45.100 0.020 0.000 0.922 79 G HN 0.300 nan 8.290 nan 0.000 0.503 80 N N 0.514 119.191 118.700 -0.039 0.000 2.326 80 N HA 0.315 5.059 4.740 0.007 0.000 0.239 80 N C 0.992 176.450 175.510 -0.086 0.000 1.301 80 N CA 0.316 53.323 53.050 -0.071 0.000 0.909 80 N CB 0.469 38.940 38.487 -0.027 0.000 1.156 80 N HN 0.495 nan 8.380 nan 0.000 0.462 81 D N -1.738 118.607 120.400 -0.091 0.000 2.427 81 D HA -0.015 4.629 4.640 0.007 0.000 0.224 81 D C -0.549 175.712 176.300 -0.065 0.000 1.157 81 D CA -0.213 53.729 54.000 -0.095 0.000 0.828 81 D CB -0.349 40.390 40.800 -0.101 0.000 0.974 81 D HN 0.223 nan 8.370 nan 0.000 0.498 82 D N 1.066 121.438 120.400 -0.047 0.000 2.411 82 D HA 0.132 4.777 4.640 0.007 0.000 0.225 82 D C 1.317 177.600 176.300 -0.028 0.000 1.156 82 D CA -0.412 53.569 54.000 -0.032 0.000 0.874 82 D CB 0.648 41.435 40.800 -0.022 0.000 1.034 82 D HN 0.093 nan 8.370 nan 0.000 0.502 83 I N 2.404 122.956 120.570 -0.030 0.000 2.226 83 I HA -0.241 3.933 4.170 0.007 0.000 0.245 83 I C 1.603 177.710 176.117 -0.017 0.000 1.100 83 I CA 0.670 61.954 61.300 -0.028 0.000 1.374 83 I CB 0.082 38.066 38.000 -0.026 0.000 1.057 83 I HN 0.294 nan 8.210 nan 0.000 0.413 84 D N 1.068 121.460 120.400 -0.013 0.000 2.123 84 D HA -0.151 4.493 4.640 0.007 0.000 0.196 84 D C 2.253 178.549 176.300 -0.006 0.000 0.992 84 D CA 1.408 55.403 54.000 -0.009 0.000 0.833 84 D CB -0.157 40.637 40.800 -0.009 0.000 0.954 84 D HN 0.360 nan 8.370 nan 0.000 0.455 85 I N 0.940 121.508 120.570 -0.003 0.000 2.252 85 I HA -0.205 3.970 4.170 0.007 0.000 0.245 85 I C 2.474 178.599 176.117 0.013 0.000 1.102 85 I CA 0.848 62.151 61.300 0.005 0.000 1.385 85 I CB -0.204 37.800 38.000 0.008 0.000 1.064 85 I HN -0.081 nan 8.210 nan 0.000 0.414 86 A N 0.765 123.591 122.820 0.010 0.000 1.902 86 A HA -0.222 4.103 4.320 0.007 0.000 0.217 86 A C 2.245 179.838 177.584 0.015 0.000 1.181 86 A CA 1.522 53.570 52.037 0.019 0.000 0.623 86 A CB -0.765 18.241 19.000 0.009 0.000 0.818 86 A HN 0.378 nan 8.150 nan 0.000 0.443 87 L N -0.279 120.946 121.223 0.002 0.000 2.056 87 L HA -0.017 4.327 4.340 0.007 0.000 0.207 87 L C 2.673 179.544 176.870 0.001 0.000 1.078 87 L CA 2.107 56.947 54.840 -0.001 0.000 0.749 87 L CB -0.862 41.192 42.059 -0.008 0.000 0.901 87 L HN 0.341 nan 8.230 nan 0.000 0.433 88 A N -0.665 122.155 122.820 0.001 0.000 1.908 88 A HA -0.250 4.074 4.320 0.007 0.000 0.218 88 A C 2.158 179.746 177.584 0.006 0.000 1.181 88 A CA 1.964 53.999 52.037 -0.003 0.000 0.627 88 A CB -0.672 18.325 19.000 -0.005 0.000 0.818 88 A HN 0.622 nan 8.150 nan 0.000 0.445 89 E N -0.965 119.248 120.200 0.022 0.000 2.077 89 E HA -0.133 4.221 4.350 0.007 0.000 0.193 89 E C 2.098 178.726 176.600 0.046 0.000 0.989 89 E CA 1.579 58.005 56.400 0.043 0.000 0.800 89 E CB -0.354 29.382 29.700 0.059 0.000 0.746 89 E HN 0.609 nan 8.360 nan 0.000 0.452 90 T N 0.926 115.499 114.554 0.033 0.000 2.708 90 T HA -0.131 4.223 4.350 0.007 0.000 0.266 90 T C 1.819 176.531 174.700 0.019 0.000 1.037 90 T CA 1.056 63.173 62.100 0.028 0.000 1.146 90 T CB -0.138 68.740 68.868 0.018 0.000 0.865 90 T HN 0.123 nan 8.240 nan 0.000 0.435 91 R N 0.935 121.438 120.500 0.005 0.000 2.096 91 R HA 0.016 4.360 4.340 0.007 0.000 0.235 91 R C 2.798 179.085 176.300 -0.022 0.000 1.127 91 R CA 1.279 57.373 56.100 -0.011 0.000 0.968 91 R CB -0.454 29.834 30.300 -0.020 0.000 0.861 91 R HN 0.362 nan 8.270 nan 0.000 0.440 92 A N 1.273 124.080 122.820 -0.021 0.000 1.898 92 A HA -0.080 4.245 4.320 0.007 0.000 0.216 92 A C 2.385 179.990 177.584 0.036 0.000 1.181 92 A CA 1.551 53.549 52.037 -0.065 0.000 0.620 92 A CB -0.582 18.390 19.000 -0.047 0.000 0.819 92 A HN 0.385 nan 8.150 nan 0.000 0.442 93 A N 0.073 122.970 122.820 0.128 0.000 1.908 93 A HA -0.119 4.205 4.320 0.007 0.000 0.218 93 A C 2.110 179.768 177.584 0.123 0.000 1.181 93 A CA 1.591 53.739 52.037 0.184 0.000 0.627 93 A CB -0.643 18.414 19.000 0.095 0.000 0.818 93 A HN 0.506 nan 8.150 nan 0.000 0.445 94 I N -0.273 120.329 120.570 0.054 0.000 2.179 94 I HA -0.299 3.876 4.170 0.007 0.000 0.242 94 I C 2.956 179.086 176.117 0.023 0.000 1.088 94 I CA 1.177 62.494 61.300 0.029 0.000 1.357 94 I CB -0.329 37.675 38.000 0.007 0.000 1.051 94 I HN 0.357 nan 8.210 nan 0.000 0.409 95 A N -0.160 122.650 122.820 -0.015 0.000 1.930 95 A HA -0.221 4.104 4.320 0.007 0.000 0.217 95 A C 2.173 179.735 177.584 -0.036 0.000 1.175 95 A CA 1.320 53.320 52.037 -0.062 0.000 0.627 95 A CB -1.035 17.882 19.000 -0.139 0.000 0.815 95 A HN 0.456 nan 8.150 nan 0.000 0.443 96 Y N -1.037 119.250 120.300 -0.022 0.000 2.333 96 Y HA 0.092 4.646 4.550 0.007 0.000 0.290 96 Y C 1.968 177.857 175.900 -0.019 0.000 1.144 96 Y CA 0.994 59.080 58.100 -0.024 0.000 1.228 96 Y CB 0.168 38.611 38.460 -0.028 0.000 0.985 96 Y HN 0.503 nan 8.280 nan 0.000 0.542 97 G N -0.924 107.960 108.800 0.140 0.000 2.155 97 G HA2 -0.079 3.885 3.960 0.007 0.000 0.130 97 G HA3 -0.079 3.885 3.960 0.007 0.000 0.130 97 G C 0.014 174.941 174.900 0.045 0.000 1.027 97 G CA -0.444 44.699 45.100 0.071 0.000 0.705 97 G HN 0.494 nan 8.290 nan 0.000 0.496 98 A N 0.235 123.084 122.820 0.049 0.000 2.520 98 A HA 0.477 4.801 4.320 0.007 0.000 0.235 98 A C 1.222 178.804 177.584 -0.003 0.000 1.065 98 A CA 1.068 53.112 52.037 0.012 0.000 0.764 98 A CB 0.320 19.326 19.000 0.010 0.000 1.002 98 A HN 0.198 nan 8.150 nan 0.000 0.502 99 D N 0.626 121.013 120.400 -0.022 0.000 2.271 99 D HA 0.060 4.704 4.640 0.007 0.000 0.206 99 D C 0.129 176.408 176.300 -0.036 0.000 0.967 99 D CA 1.158 55.142 54.000 -0.027 0.000 0.867 99 D CB 0.354 41.133 40.800 -0.034 0.000 0.960 99 D HN 0.781 nan 8.370 nan 0.000 0.509 100 E N -0.149 120.019 120.200 -0.053 0.000 2.356 100 E HA 0.494 4.848 4.350 0.007 0.000 0.275 100 E C -1.275 175.283 176.600 -0.070 0.000 0.904 100 E CA -0.650 55.708 56.400 -0.071 0.000 0.757 100 E CB 3.379 33.007 29.700 -0.120 0.000 1.232 100 E HN -0.279 nan 8.360 nan 0.000 0.442 101 V N 1.937 121.816 119.914 -0.058 0.000 2.487 101 V HA 0.275 4.400 4.120 0.007 0.000 0.298 101 V C -1.226 174.836 176.094 -0.054 0.000 1.028 101 V CA -0.888 61.384 62.300 -0.048 0.000 0.860 101 V CB 1.902 33.717 31.823 -0.013 0.000 0.991 101 V HN 0.624 nan 8.190 nan 0.000 0.427 102 D N 3.352 123.710 120.400 -0.070 0.000 2.454 102 D HA 0.397 5.041 4.640 0.007 0.000 0.225 102 D C -0.396 175.920 176.300 0.026 0.000 1.081 102 D CA 0.057 54.028 54.000 -0.050 0.000 0.864 102 D CB 1.867 42.603 40.800 -0.106 0.000 1.040 102 D HN 0.282 nan 8.370 nan 0.000 0.517 103 V N 2.911 122.867 119.914 0.069 0.000 2.539 103 V HA 0.344 4.468 4.120 0.007 0.000 0.292 103 V C -0.364 175.833 176.094 0.172 0.000 1.045 103 V CA -0.570 61.799 62.300 0.115 0.000 0.945 103 V CB 1.806 33.680 31.823 0.084 0.000 0.993 103 V HN 0.259 nan 8.190 nan 0.000 0.464 104 V N 7.424 127.463 119.914 0.209 0.000 2.432 104 V HA 0.241 4.365 4.120 0.007 0.000 0.271 104 V C 0.138 176.380 176.094 0.246 0.000 1.046 104 V CA -0.343 62.104 62.300 0.246 0.000 0.945 104 V CB 0.815 32.778 31.823 0.234 0.000 0.992 104 V HN 0.760 nan 8.190 nan 0.000 0.471 105 F N 8.486 128.529 119.950 0.155 0.000 2.553 105 F HA 0.261 4.791 4.527 0.006 0.000 0.356 105 F C -1.520 174.371 175.800 0.152 0.000 1.142 105 F CA -1.594 56.492 58.000 0.144 0.000 1.322 105 F CB 0.838 39.932 39.000 0.157 0.000 1.126 105 F HN 0.355 nan 8.300 nan 0.000 0.599 106 P HA 0.021 nan 4.420 nan 0.000 0.238 106 P C -0.468 176.798 177.300 -0.056 0.000 1.794 106 P CA 0.113 63.057 63.100 -0.260 0.000 1.088 106 P CB -0.763 30.736 31.700 -0.335 0.000 1.923 107 Y N 1.880 122.331 120.300 0.252 0.000 2.314 107 Y HA 0.008 4.561 4.550 0.005 0.000 0.293 107 Y C 2.187 178.192 175.900 0.176 0.000 1.129 107 Y CA 0.517 58.821 58.100 0.339 0.000 1.201 107 Y CB -1.040 37.579 38.460 0.266 0.000 0.999 107 Y HN -0.052 nan 8.280 nan 0.000 0.541 108 R N 0.898 121.230 120.500 -0.279 0.000 2.092 108 R HA -0.061 4.284 4.340 0.007 0.000 0.231 108 R C 2.608 178.895 176.300 -0.022 0.000 1.119 108 R CA 1.109 57.145 56.100 -0.108 0.000 0.970 108 R CB -0.543 29.622 30.300 -0.223 0.000 0.864 108 R HN 0.532 nan 8.270 nan 0.000 0.440 109 A N 1.298 124.086 122.820 -0.053 0.000 1.902 109 A HA -0.171 4.153 4.320 0.007 0.000 0.217 109 A C 2.079 179.694 177.584 0.050 0.000 1.181 109 A CA 1.110 53.135 52.037 -0.019 0.000 0.623 109 A CB -0.469 18.494 19.000 -0.063 0.000 0.818 109 A HN 0.248 nan 8.150 nan 0.000 0.443 110 L N -0.529 120.772 121.223 0.130 0.000 2.046 110 L HA -0.132 4.213 4.340 0.007 0.000 0.208 110 L C 2.445 179.401 176.870 0.144 0.000 1.077 110 L CA 2.221 57.178 54.840 0.194 0.000 0.747 110 L CB -0.488 41.797 42.059 0.376 0.000 0.896 110 L HN 0.446 nan 8.230 nan 0.000 0.432 111 M N -0.829 118.858 119.600 0.145 0.000 2.279 111 M HA -0.119 4.366 4.480 0.007 0.000 0.264 111 M C 1.827 178.171 176.300 0.074 0.000 1.062 111 M CA 1.568 56.935 55.300 0.112 0.000 1.099 111 M CB -0.469 32.209 32.600 0.130 0.000 1.394 111 M HN 0.418 nan 8.290 nan 0.000 0.426 112 A N -0.350 122.505 122.820 0.058 0.000 2.337 112 A HA 0.471 4.795 4.320 0.007 0.000 0.227 112 A C 1.541 179.147 177.584 0.037 0.000 1.259 112 A CA 0.569 52.628 52.037 0.037 0.000 0.870 112 A CB -0.721 18.291 19.000 0.020 0.000 0.927 112 A HN 0.645 nan 8.150 nan 0.000 0.497 113 G N -0.457 108.374 108.800 0.051 0.000 2.159 113 G HA2 -0.238 3.727 3.960 0.007 0.000 0.227 113 G HA3 -0.238 3.727 3.960 0.007 0.000 0.227 113 G C 0.018 174.946 174.900 0.047 0.000 0.986 113 G CA 0.122 45.250 45.100 0.047 0.000 0.651 113 G HN 0.578 nan 8.290 nan 0.000 0.523 114 N N 1.029 119.759 118.700 0.049 0.000 2.589 114 N HA 0.379 5.123 4.740 0.007 0.000 0.232 114 N C 1.132 176.685 175.510 0.072 0.000 1.015 114 N CA -0.138 52.937 53.050 0.043 0.000 0.931 114 N CB 0.669 39.167 38.487 0.019 0.000 1.150 114 N HN 0.517 nan 8.380 nan 0.000 0.512 115 E N 1.436 121.687 120.200 0.085 0.000 2.230 115 E HA -0.138 4.216 4.350 0.007 0.000 0.192 115 E C 0.849 177.525 176.600 0.128 0.000 0.987 115 E CA 0.483 56.962 56.400 0.132 0.000 0.841 115 E CB 0.367 30.133 29.700 0.111 0.000 0.783 115 E HN 0.519 nan 8.360 nan 0.000 0.481 116 Q N 0.982 120.828 119.800 0.077 0.000 2.083 116 Q HA -0.095 4.250 4.340 0.007 0.000 0.198 116 Q C 2.076 178.138 176.000 0.103 0.000 0.969 116 Q CA 0.916 56.770 55.803 0.085 0.000 0.838 116 Q CB -0.254 28.507 28.738 0.039 0.000 0.900 116 Q HN 0.170 nan 8.270 nan 0.000 0.436 117 V N -0.195 119.738 119.914 0.031 0.000 2.407 117 V HA -0.128 3.996 4.120 0.007 0.000 0.248 117 V C 1.869 177.904 176.094 -0.099 0.000 1.055 117 V CA 2.255 64.540 62.300 -0.025 0.000 1.049 117 V CB -0.816 30.973 31.823 -0.057 0.000 0.662 117 V HN 0.555 nan 8.190 nan 0.000 0.455 118 G N -1.263 107.429 108.800 -0.179 0.000 2.402 118 G HA2 -0.311 3.653 3.960 0.007 0.000 0.216 118 G HA3 -0.311 3.653 3.960 0.007 0.000 0.216 118 G C 1.537 176.395 174.900 -0.071 0.000 1.162 118 G CA 1.003 45.813 45.100 -0.484 0.000 0.777 118 G HN 0.562 nan 8.290 nan 0.000 0.539 119 F N 2.028 121.984 119.950 0.011 0.000 2.069 119 F HA -0.106 4.425 4.527 0.007 0.000 0.298 119 F C 2.267 178.078 175.800 0.018 0.000 1.113 119 F CA 2.090 60.127 58.000 0.061 0.000 1.214 119 F CB -0.009 39.030 39.000 0.065 0.000 0.978 119 F HN 0.085 nan 8.300 nan 0.000 0.474 120 D N 0.473 120.965 120.400 0.154 0.000 2.144 120 D HA -0.177 4.468 4.640 0.007 0.000 0.200 120 D C 2.340 178.602 176.300 -0.063 0.000 0.978 120 D CA 1.291 55.324 54.000 0.056 0.000 0.833 120 D CB -0.631 40.228 40.800 0.098 0.000 0.961 120 D HN 0.398 nan 8.370 nan 0.000 0.470 121 L N 0.449 121.622 121.223 -0.083 0.000 2.005 121 L HA -0.161 4.183 4.340 0.007 0.000 0.207 121 L C 2.271 179.085 176.870 -0.093 0.000 1.072 121 L CA 0.982 55.766 54.840 -0.094 0.000 0.744 121 L CB -0.096 41.884 42.059 -0.132 0.000 0.895 121 L HN -0.134 nan 8.230 nan 0.000 0.433 122 V N 0.152 120.001 119.914 -0.109 0.000 2.343 122 V HA -0.323 3.801 4.120 0.007 0.000 0.247 122 V C 2.548 178.558 176.094 -0.140 0.000 1.051 122 V CA 2.218 64.472 62.300 -0.077 0.000 1.036 122 V CB -0.655 31.162 31.823 -0.011 0.000 0.654 122 V HN 0.489 nan 8.190 nan 0.000 0.451 123 K N 0.341 120.581 120.400 -0.268 0.000 2.057 123 K HA -0.153 4.171 4.320 0.007 0.000 0.207 123 K C 2.199 178.722 176.600 -0.130 0.000 1.049 123 K CA 1.498 57.623 56.287 -0.271 0.000 0.931 123 K CB -0.351 31.891 32.500 -0.430 0.000 0.714 123 K HN 0.408 nan 8.250 nan 0.000 0.440 124 A N 0.730 123.493 122.820 -0.094 0.000 1.902 124 A HA -0.182 4.142 4.320 0.007 0.000 0.217 124 A C 2.407 179.968 177.584 -0.038 0.000 1.181 124 A CA 1.731 53.738 52.037 -0.050 0.000 0.623 124 A CB -1.020 17.959 19.000 -0.035 0.000 0.818 124 A HN 0.576 nan 8.150 nan 0.000 0.443 125 C N -0.920 118.357 119.300 -0.038 0.000 2.440 125 C HA -0.011 4.453 4.460 0.007 0.000 0.278 125 C C 2.679 177.658 174.990 -0.019 0.000 1.295 125 C CA 1.381 60.388 59.018 -0.020 0.000 1.738 125 C CB -0.798 26.938 27.740 -0.007 0.000 1.987 125 C HN 0.713 nan 8.230 nan 0.000 0.492 126 K N 1.711 122.091 120.400 -0.032 0.000 2.057 126 K HA -0.149 4.175 4.320 0.007 0.000 0.207 126 K C 1.748 178.335 176.600 -0.022 0.000 1.049 126 K CA 1.688 57.959 56.287 -0.026 0.000 0.931 126 K CB -0.422 32.053 32.500 -0.041 0.000 0.714 126 K HN 0.548 nan 8.250 nan 0.000 0.440 127 E N -0.470 119.713 120.200 -0.028 0.000 2.077 127 E HA -0.180 4.174 4.350 0.007 0.000 0.193 127 E C 1.939 178.532 176.600 -0.012 0.000 0.989 127 E CA 1.205 57.594 56.400 -0.018 0.000 0.800 127 E CB -0.216 29.473 29.700 -0.018 0.000 0.746 127 E HN 0.462 nan 8.360 nan 0.000 0.452 128 A N 0.610 123.423 122.820 -0.012 0.000 1.873 128 A HA -0.193 4.131 4.320 0.007 0.000 0.215 128 A C 2.435 180.015 177.584 -0.006 0.000 1.186 128 A CA 1.260 53.292 52.037 -0.009 0.000 0.616 128 A CB -0.854 18.141 19.000 -0.009 0.000 0.823 128 A HN 0.371 nan 8.150 nan 0.000 0.442 129 C N -1.014 118.283 119.300 -0.006 0.000 2.432 129 C HA 0.058 4.522 4.460 0.007 0.000 0.277 129 C C 3.336 178.325 174.990 -0.003 0.000 1.249 129 C CA 0.792 59.808 59.018 -0.003 0.000 1.725 129 C CB -1.350 26.389 27.740 -0.001 0.000 2.028 129 C HN 0.700 nan 8.230 nan 0.000 0.477 130 A N 0.509 123.327 122.820 -0.004 0.000 1.940 130 A HA 0.022 4.346 4.320 0.007 0.000 0.219 130 A C 2.328 179.911 177.584 -0.003 0.000 1.176 130 A CA 2.069 54.104 52.037 -0.003 0.000 0.631 130 A CB -0.821 18.177 19.000 -0.003 0.000 0.814 130 A HN 0.605 nan 8.150 nan 0.000 0.446 131 A N -0.719 122.099 122.820 -0.004 0.000 2.015 131 A HA 0.278 4.602 4.320 0.007 0.000 0.219 131 A C 2.084 179.666 177.584 -0.004 0.000 1.163 131 A CA 1.690 53.724 52.037 -0.004 0.000 0.646 131 A CB -0.525 18.472 19.000 -0.005 0.000 0.806 131 A HN 1.109 nan 8.150 nan 0.000 0.448 132 A N -0.974 121.843 122.820 -0.004 0.000 2.387 132 A HA 0.294 4.619 4.320 0.007 0.000 0.234 132 A C 0.554 178.136 177.584 -0.003 0.000 1.253 132 A CA 0.195 52.230 52.037 -0.003 0.000 0.894 132 A CB -0.285 18.713 19.000 -0.003 0.000 0.963 132 A HN 0.464 nan 8.150 nan 0.000 0.508 133 N N -0.576 118.123 118.700 -0.003 0.000 2.740 133 N HA -0.127 4.617 4.740 0.007 0.000 0.248 133 N C -0.566 174.941 175.510 -0.004 0.000 1.062 133 N CA 1.024 54.072 53.050 -0.003 0.000 0.704 133 N CB -1.485 37.000 38.487 -0.003 0.000 0.968 133 N HN 0.259 nan 8.380 nan 0.000 0.547 134 V N 1.283 121.195 119.914 -0.004 0.000 2.459 134 V HA 0.392 4.516 4.120 0.007 0.000 0.295 134 V C 0.925 177.018 176.094 -0.002 0.000 1.029 134 V CA -0.742 61.555 62.300 -0.006 0.000 0.874 134 V CB 2.242 34.062 31.823 -0.005 0.000 0.985 134 V HN 0.128 nan 8.190 nan 0.000 0.438 135 L N 4.722 125.943 121.223 -0.003 0.000 2.397 135 L HA 0.365 4.709 4.340 0.007 0.000 0.271 135 L C -0.393 176.482 176.870 0.010 0.000 1.148 135 L CA -0.289 54.560 54.840 0.015 0.000 0.825 135 L CB 1.060 43.137 42.059 0.030 0.000 1.117 135 L HN 0.455 nan 8.230 nan 0.000 0.456 136 L N 4.507 125.751 121.223 0.036 0.000 2.305 136 L HA 0.377 4.721 4.340 0.007 0.000 0.284 136 L C -0.518 176.394 176.870 0.070 0.000 1.013 136 L CA -0.152 54.708 54.840 0.033 0.000 0.819 136 L CB 0.959 43.035 42.059 0.029 0.000 1.227 136 L HN 0.428 nan 8.230 nan 0.000 0.417 137 K N 4.330 124.748 120.400 0.030 0.000 2.123 137 K HA 0.675 5.000 4.320 0.007 0.000 0.259 137 K C -1.267 175.370 176.600 0.062 0.000 0.960 137 K CA -0.929 55.389 56.287 0.052 0.000 0.872 137 K CB 2.406 34.849 32.500 -0.095 0.000 1.079 137 K HN 0.339 nan 8.250 nan 0.000 0.440 138 V N 4.050 124.021 119.914 0.096 0.000 2.409 138 V HA 0.320 4.445 4.120 0.007 0.000 0.291 138 V C -0.182 175.978 176.094 0.109 0.000 1.020 138 V CA -0.832 61.543 62.300 0.126 0.000 0.848 138 V CB 1.231 33.154 31.823 0.167 0.000 0.990 138 V HN 0.629 nan 8.190 nan 0.000 0.430 139 I N 6.172 126.821 120.570 0.132 0.000 2.337 139 I HA 0.268 4.443 4.170 0.007 0.000 0.291 139 I C 1.283 177.484 176.117 0.140 0.000 1.046 139 I CA -0.040 61.325 61.300 0.108 0.000 1.324 139 I CB 1.057 39.136 38.000 0.133 0.000 1.409 139 I HN 0.727 nan 8.210 nan 0.000 0.494 140 I N 1.679 122.277 120.570 0.047 0.000 3.427 140 I HA 0.257 4.431 4.170 0.007 0.000 0.288 140 I C 0.451 176.528 176.117 -0.068 0.000 1.249 140 I CA 0.077 61.374 61.300 -0.006 0.000 1.421 140 I CB 0.001 37.901 38.000 -0.167 0.000 1.086 140 I HN 0.614 nan 8.210 nan 0.000 0.448 141 E N 2.330 122.447 120.200 -0.139 0.000 2.260 141 E HA -0.187 4.167 4.350 0.007 0.000 0.204 141 E C 1.049 177.481 176.600 -0.280 0.000 1.319 141 E CA 0.742 56.946 56.400 -0.327 0.000 0.679 141 E CB -1.442 27.752 29.700 -0.843 0.000 1.158 141 E HN 0.777 nan 8.360 nan 0.000 0.376 142 T N -2.690 111.787 114.554 -0.129 0.000 2.803 142 T HA -0.175 4.179 4.350 0.007 0.000 0.269 142 T C 1.900 176.558 174.700 -0.071 0.000 1.052 142 T CA 1.325 63.383 62.100 -0.071 0.000 1.136 142 T CB -0.304 68.561 68.868 -0.004 0.000 0.864 142 T HN 0.451 nan 8.240 nan 0.000 0.467 143 G N 0.859 109.608 108.800 -0.084 0.000 2.471 143 G HA2 -0.081 3.883 3.960 0.007 0.000 0.219 143 G HA3 -0.081 3.883 3.960 0.007 0.000 0.219 143 G C 1.674 176.533 174.900 -0.069 0.000 1.125 143 G CA 0.354 45.420 45.100 -0.057 0.000 0.775 143 G HN 0.463 nan 8.290 nan 0.000 0.548 144 E N 0.122 120.234 120.200 -0.147 0.000 2.166 144 E HA 0.133 4.487 4.350 0.007 0.000 0.192 144 E C 2.693 179.278 176.600 -0.025 0.000 0.967 144 E CA -0.039 56.300 56.400 -0.101 0.000 0.840 144 E CB -0.189 29.387 29.700 -0.206 0.000 0.795 144 E HN 0.388 nan 8.360 nan 0.000 0.470 145 L N 0.742 121.928 121.223 -0.061 0.000 2.017 145 L HA -0.212 4.133 4.340 0.007 0.000 0.208 145 L C 1.582 178.465 176.870 0.021 0.000 1.073 145 L CA 1.462 56.314 54.840 0.019 0.000 0.745 145 L CB -0.297 41.761 42.059 -0.002 0.000 0.894 145 L HN 0.131 nan 8.230 nan 0.000 0.432 146 K N -1.784 118.616 120.400 0.001 0.000 6.796 146 K HA -0.226 4.098 4.320 0.007 0.000 0.469 146 K C 0.115 176.723 176.600 0.012 0.000 0.368 146 K CA 2.010 58.302 56.287 0.008 0.000 1.945 146 K CB -1.335 31.175 32.500 0.017 0.000 0.693 146 K HN 0.291 nan 8.250 nan 0.000 0.773 147 D N 1.085 121.495 120.400 0.017 0.000 2.389 147 D HA 0.011 4.655 4.640 0.007 0.000 0.247 147 D C 1.069 177.375 176.300 0.010 0.000 1.128 147 D CA 0.286 54.295 54.000 0.015 0.000 0.884 147 D CB 1.401 42.214 40.800 0.021 0.000 1.194 147 D HN 0.298 nan 8.370 nan 0.000 0.441 148 E N 2.195 122.398 120.200 0.006 0.000 2.085 148 E HA -0.264 4.090 4.350 0.007 0.000 0.194 148 E C 1.631 178.231 176.600 0.000 0.000 0.994 148 E CA 1.357 57.758 56.400 0.000 0.000 0.801 148 E CB 0.120 29.818 29.700 -0.003 0.000 0.743 148 E HN 0.517 nan 8.360 nan 0.000 0.453 149 A N 0.918 123.741 122.820 0.006 0.000 1.933 149 A HA -0.145 4.179 4.320 0.007 0.000 0.218 149 A C 2.215 179.806 177.584 0.011 0.000 1.175 149 A CA 1.195 53.237 52.037 0.008 0.000 0.628 149 A CB -0.582 18.425 19.000 0.013 0.000 0.814 149 A HN 0.339 nan 8.150 nan 0.000 0.444 150 L N -0.709 120.523 121.223 0.016 0.000 2.109 150 L HA -0.126 4.219 4.340 0.007 0.000 0.207 150 L C 2.439 179.305 176.870 -0.007 0.000 1.086 150 L CA 0.982 55.835 54.840 0.022 0.000 0.760 150 L CB -0.421 41.663 42.059 0.041 0.000 0.910 150 L HN 0.378 nan 8.230 nan 0.000 0.437 151 I N -0.499 120.064 120.570 -0.013 0.000 2.179 151 I HA -0.314 3.860 4.170 0.007 0.000 0.242 151 I C 2.743 178.836 176.117 -0.040 0.000 1.088 151 I CA 1.332 62.613 61.300 -0.032 0.000 1.357 151 I CB -0.321 37.670 38.000 -0.014 0.000 1.051 151 I HN 0.205 nan 8.210 nan 0.000 0.409 152 R N 0.583 121.069 120.500 -0.022 0.000 2.073 152 R HA -0.211 4.134 4.340 0.007 0.000 0.234 152 R C 2.343 178.631 176.300 -0.020 0.000 1.134 152 R CA 1.386 57.475 56.100 -0.018 0.000 0.952 152 R CB -0.333 29.962 30.300 -0.009 0.000 0.850 152 R HN 0.107 nan 8.270 nan 0.000 0.433 153 K N 0.995 121.387 120.400 -0.013 0.000 2.057 153 K HA -0.045 4.279 4.320 0.007 0.000 0.206 153 K C 1.867 178.443 176.600 -0.039 0.000 1.050 153 K CA 1.640 57.929 56.287 0.003 0.000 0.935 153 K CB -0.360 32.160 32.500 0.032 0.000 0.715 153 K HN 0.152 nan 8.250 nan 0.000 0.439 154 A N -0.092 122.639 122.820 -0.148 0.000 1.902 154 A HA -0.133 4.191 4.320 0.007 0.000 0.217 154 A C 2.262 179.616 177.584 -0.383 0.000 1.181 154 A CA 2.147 53.898 52.037 -0.476 0.000 0.623 154 A CB -0.836 17.771 19.000 -0.656 0.000 0.818 154 A HN 0.363 nan 8.150 nan 0.000 0.443 155 S N -0.708 114.882 115.700 -0.183 0.000 2.356 155 S HA -0.194 4.280 4.470 0.007 0.000 0.223 155 S C 1.986 176.579 174.600 -0.012 0.000 1.032 155 S CA 1.454 59.609 58.200 -0.074 0.000 1.005 155 S CB -0.311 62.877 63.200 -0.020 0.000 0.867 155 S HN 0.760 nan 8.310 nan 0.000 0.449 156 E N 0.882 121.085 120.200 0.005 0.000 2.051 156 E HA -0.154 4.200 4.350 0.007 0.000 0.192 156 E C 1.996 178.659 176.600 0.105 0.000 0.991 156 E CA 1.178 57.608 56.400 0.051 0.000 0.799 156 E CB -0.221 29.507 29.700 0.046 0.000 0.748 156 E HN 0.483 nan 8.360 nan 0.000 0.449 157 I N 0.756 121.405 120.570 0.130 0.000 2.208 157 I HA -0.271 3.903 4.170 0.007 0.000 0.245 157 I C 2.575 178.862 176.117 0.284 0.000 1.097 157 I CA 1.033 62.498 61.300 0.276 0.000 1.363 157 I CB -0.222 38.006 38.000 0.379 0.000 1.051 157 I HN 0.084 nan 8.210 nan 0.000 0.413 158 S N 0.804 116.620 115.700 0.193 0.000 2.368 158 S HA -0.137 4.337 4.470 0.007 0.000 0.225 158 S C 2.015 176.681 174.600 0.110 0.000 1.030 158 S CA 1.343 59.646 58.200 0.172 0.000 0.999 158 S CB -0.331 62.931 63.200 0.104 0.000 0.844 158 S HN 0.329 nan 8.310 nan 0.000 0.459 159 I N 1.341 121.969 120.570 0.097 0.000 2.226 159 I HA -0.217 3.957 4.170 0.007 0.000 0.245 159 I C 2.361 178.537 176.117 0.098 0.000 1.100 159 I CA 1.224 62.574 61.300 0.082 0.000 1.374 159 I CB -0.272 37.771 38.000 0.072 0.000 1.057 159 I HN 0.217 nan 8.210 nan 0.000 0.413 160 K N 0.807 121.300 120.400 0.154 0.000 2.103 160 K HA -0.135 4.189 4.320 0.007 0.000 0.207 160 K C 2.026 178.756 176.600 0.218 0.000 1.048 160 K CA 1.521 57.945 56.287 0.228 0.000 0.930 160 K CB -0.235 32.463 32.500 0.331 0.000 0.716 160 K HN 0.321 nan 8.250 nan 0.000 0.444 161 A N 0.096 122.939 122.820 0.039 0.000 2.206 161 A HA 0.151 4.476 4.320 0.007 0.000 0.211 161 A C 1.347 178.828 177.584 -0.171 0.000 1.158 161 A CA 1.024 52.836 52.037 -0.375 0.000 0.761 161 A CB -0.081 18.561 19.000 -0.595 0.000 0.801 161 A HN 0.437 nan 8.150 nan 0.000 0.473 162 G N -2.329 106.448 108.800 -0.039 0.000 2.159 162 G HA2 0.213 4.177 3.960 0.007 0.000 0.170 162 G HA3 0.213 4.177 3.960 0.007 0.000 0.170 162 G C 0.336 175.240 174.900 0.007 0.000 1.007 162 G CA -0.022 45.069 45.100 -0.015 0.000 0.672 162 G HN 1.471 nan 8.290 nan 0.000 0.507 163 A N 0.389 123.226 122.820 0.028 0.000 2.567 163 A HA 0.445 4.770 4.320 0.007 0.000 0.240 163 A C 1.219 178.832 177.584 0.049 0.000 1.053 163 A CA 1.131 53.201 52.037 0.055 0.000 0.755 163 A CB 0.268 19.317 19.000 0.082 0.000 0.978 163 A HN 0.249 nan 8.150 nan 0.000 0.507 164 D N 0.607 121.048 120.400 0.070 0.000 2.305 164 D HA 0.163 4.807 4.640 0.007 0.000 0.206 164 D C -0.465 175.839 176.300 0.006 0.000 0.974 164 D CA 1.264 55.289 54.000 0.042 0.000 0.871 164 D CB 0.123 40.976 40.800 0.088 0.000 0.947 164 D HN 0.477 nan 8.370 nan 0.000 0.516 165 F N 0.018 119.949 119.950 -0.031 0.000 2.613 165 F HA 0.388 4.919 4.527 0.006 0.000 0.310 165 F C -0.430 175.369 175.800 -0.001 0.000 1.085 165 F CA -1.359 56.622 58.000 -0.032 0.000 0.945 165 F CB 1.841 40.780 39.000 -0.102 0.000 1.298 165 F HN -0.308 nan 8.300 nan 0.000 0.455 166 I N 0.653 121.358 120.570 0.225 0.000 2.433 166 I HA 0.671 4.845 4.170 0.007 0.000 0.292 166 I C -1.150 175.028 176.117 0.100 0.000 1.001 166 I CA -0.727 60.673 61.300 0.166 0.000 1.119 166 I CB 1.994 40.095 38.000 0.167 0.000 1.289 166 I HN 0.553 nan 8.210 nan 0.000 0.438 167 K N 3.617 124.024 120.400 0.012 0.000 2.324 167 K HA 0.411 4.736 4.320 0.007 0.000 0.253 167 K C 0.819 177.384 176.600 -0.059 0.000 0.932 167 K CA -0.257 55.952 56.287 -0.130 0.000 0.799 167 K CB 2.098 34.523 32.500 -0.124 0.000 1.154 167 K HN 0.866 nan 8.250 nan 0.000 0.425 168 T N -0.559 113.934 114.554 -0.101 0.000 2.777 168 T HA 0.009 4.363 4.350 0.007 0.000 0.266 168 T C 0.380 175.062 174.700 -0.030 0.000 1.040 168 T CA 0.696 62.794 62.100 -0.002 0.000 1.141 168 T CB -0.114 68.772 68.868 0.029 0.000 0.868 168 T HN 0.404 nan 8.240 nan 0.000 0.444 169 S N -0.205 115.468 115.700 -0.045 0.000 2.565 169 S HA 0.458 4.933 4.470 0.007 0.000 0.269 169 S C 0.800 175.401 174.600 0.001 0.000 1.153 169 S CA -0.301 57.874 58.200 -0.041 0.000 0.835 169 S CB 1.770 64.948 63.200 -0.037 0.000 1.122 169 S HN 0.511 nan 8.310 nan 0.000 0.462 170 T N -1.411 113.140 114.554 -0.005 0.000 3.067 170 T HA 0.320 4.674 4.350 0.007 0.000 0.261 170 T C 1.554 176.312 174.700 0.098 0.000 1.110 170 T CA 1.021 63.161 62.100 0.067 0.000 1.113 170 T CB -0.454 68.283 68.868 -0.219 0.000 0.917 170 T HN 1.884 nan 8.240 nan 0.000 0.499 171 G N 1.660 110.475 108.800 0.025 0.000 2.184 171 G HA2 -0.244 3.720 3.960 0.007 0.000 0.264 171 G HA3 -0.244 3.720 3.960 0.007 0.000 0.264 171 G C 0.787 175.698 174.900 0.019 0.000 0.975 171 G CA 0.403 45.521 45.100 0.030 0.000 0.642 171 G HN 0.527 nan 8.290 nan 0.000 0.536 172 K N -0.277 120.111 120.400 -0.020 0.000 2.402 172 K HA 0.433 4.757 4.320 0.007 0.000 0.204 172 K C 0.967 177.546 176.600 -0.036 0.000 1.056 172 K CA 0.850 57.112 56.287 -0.042 0.000 1.069 172 K CB 0.903 33.324 32.500 -0.130 0.000 0.888 172 K HN 0.974 nan 8.250 nan 0.000 0.546 173 V N -3.651 116.246 119.914 -0.028 0.000 3.166 173 V HA 0.704 4.828 4.120 0.007 0.000 0.317 173 V C 1.288 177.382 176.094 0.001 0.000 1.136 173 V CA -0.505 61.790 62.300 -0.009 0.000 1.035 173 V CB 1.448 33.256 31.823 -0.024 0.000 1.110 173 V HN -0.095 nan 8.190 nan 0.000 0.450 174 A N 0.542 123.367 122.820 0.009 0.000 1.930 174 A HA 0.262 4.586 4.320 0.007 0.000 0.217 174 A C 0.960 178.552 177.584 0.014 0.000 1.175 174 A CA 1.585 53.631 52.037 0.015 0.000 0.627 174 A CB -0.414 18.598 19.000 0.019 0.000 0.815 174 A HN 1.024 nan 8.150 nan 0.000 0.443 175 V N 1.254 121.172 119.914 0.007 0.000 2.448 175 V HA 0.336 4.460 4.120 0.007 0.000 0.295 175 V C -0.350 175.746 176.094 0.003 0.000 1.025 175 V CA -0.910 61.397 62.300 0.012 0.000 0.859 175 V CB 1.367 33.197 31.823 0.013 0.000 0.988 175 V HN 0.490 nan 8.190 nan 0.000 0.431 176 N N 2.015 120.727 118.700 0.021 0.000 3.195 176 N HA 0.543 5.287 4.740 0.007 0.000 0.306 176 N C 0.222 175.761 175.510 0.047 0.000 1.454 176 N CA -0.335 52.724 53.050 0.015 0.000 0.752 176 N CB 0.603 39.096 38.487 0.010 0.000 1.997 176 N HN 0.648 nan 8.380 nan 0.000 0.478 177 A N 0.928 123.780 122.820 0.053 0.000 2.498 177 A HA 0.400 4.724 4.320 0.007 0.000 0.239 177 A C 0.405 178.130 177.584 0.235 0.000 1.068 177 A CA 0.404 52.507 52.037 0.109 0.000 0.766 177 A CB -0.432 18.552 19.000 -0.027 0.000 1.003 177 A HN 0.587 nan 8.150 nan 0.000 0.497 178 T N -0.211 114.522 114.554 0.298 0.000 2.906 178 T HA 0.634 4.989 4.350 0.007 0.000 0.295 178 T C -2.480 172.426 174.700 0.343 0.000 1.075 178 T CA -1.614 60.659 62.100 0.288 0.000 1.005 178 T CB 1.834 70.788 68.868 0.143 0.000 1.136 178 T HN 0.197 nan 8.240 nan 0.000 0.498 179 P HA -0.057 nan 4.420 nan 0.000 0.215 179 P C 1.393 178.725 177.300 0.054 0.000 1.153 179 P CA 0.930 64.024 63.100 -0.010 0.000 0.853 179 P CB 0.204 31.802 31.700 -0.169 0.000 0.788 180 E N -0.501 119.724 120.200 0.042 0.000 2.051 180 E HA -0.157 4.198 4.350 0.007 0.000 0.192 180 E C 1.881 178.503 176.600 0.037 0.000 0.991 180 E CA 1.438 57.851 56.400 0.022 0.000 0.799 180 E CB -0.324 29.385 29.700 0.016 0.000 0.748 180 E HN 0.067 nan 8.360 nan 0.000 0.449 181 S N 0.279 116.029 115.700 0.083 0.000 2.368 181 S HA -0.170 4.304 4.470 0.007 0.000 0.225 181 S C 1.987 176.641 174.600 0.091 0.000 1.030 181 S CA 0.990 59.243 58.200 0.088 0.000 0.999 181 S CB -0.265 63.007 63.200 0.119 0.000 0.844 181 S HN 0.489 nan 8.310 nan 0.000 0.459 182 A N 1.807 124.731 122.820 0.173 0.000 1.877 182 A HA -0.148 4.176 4.320 0.007 0.000 0.216 182 A C 2.078 179.516 177.584 -0.244 0.000 1.186 182 A CA 1.741 53.797 52.037 0.032 0.000 0.620 182 A CB -0.599 18.657 19.000 0.427 0.000 0.822 182 A HN 0.459 nan 8.150 nan 0.000 0.443 183 R N -0.266 120.169 120.500 -0.109 0.000 2.083 183 R HA -0.113 4.231 4.340 0.007 0.000 0.237 183 R C 1.976 178.182 176.300 -0.156 0.000 1.137 183 R CA 1.852 57.861 56.100 -0.152 0.000 0.951 183 R CB -0.445 29.795 30.300 -0.100 0.000 0.851 183 R HN 0.549 nan 8.270 nan 0.000 0.434 184 I N 0.529 121.040 120.570 -0.099 0.000 2.163 184 I HA -0.348 3.826 4.170 0.007 0.000 0.243 184 I C 2.517 178.579 176.117 -0.092 0.000 1.085 184 I CA 1.607 62.861 61.300 -0.077 0.000 1.347 184 I CB -0.195 37.783 38.000 -0.037 0.000 1.044 184 I HN 0.291 nan 8.210 nan 0.000 0.408 185 M N -0.537 118.993 119.600 -0.116 0.000 2.117 185 M HA -0.220 4.264 4.480 0.007 0.000 0.262 185 M C 2.426 178.640 176.300 -0.145 0.000 1.065 185 M CA 1.859 57.102 55.300 -0.094 0.000 1.114 185 M CB -0.311 32.289 32.600 -0.001 0.000 1.361 185 M HN 0.225 nan 8.290 nan 0.000 0.408 186 M N -0.495 118.912 119.600 -0.320 0.000 2.229 186 M HA -0.182 4.302 4.480 0.007 0.000 0.264 186 M C 1.743 177.989 176.300 -0.090 0.000 1.063 186 M CA 1.526 56.707 55.300 -0.199 0.000 1.114 186 M CB -0.521 31.876 32.600 -0.339 0.000 1.387 186 M HN 0.266 nan 8.290 nan 0.000 0.420 187 E N -0.119 119.999 120.200 -0.137 0.000 2.153 187 E HA -0.148 4.206 4.350 0.007 0.000 0.194 187 E C 2.030 178.615 176.600 -0.025 0.000 0.988 187 E CA 1.145 57.488 56.400 -0.094 0.000 0.811 187 E CB -0.052 29.589 29.700 -0.099 0.000 0.746 187 E HN 0.311 nan 8.360 nan 0.000 0.466 188 V N 1.440 121.345 119.914 -0.015 0.000 2.343 188 V HA -0.266 3.858 4.120 0.007 0.000 0.247 188 V C 2.226 178.342 176.094 0.036 0.000 1.051 188 V CA 1.495 63.801 62.300 0.010 0.000 1.036 188 V CB -0.412 31.417 31.823 0.010 0.000 0.654 188 V HN 0.278 nan 8.190 nan 0.000 0.451 189 I N -0.191 120.417 120.570 0.063 0.000 2.151 189 I HA -0.318 3.857 4.170 0.007 0.000 0.243 189 I C 2.776 178.928 176.117 0.059 0.000 1.080 189 I CA 2.062 63.403 61.300 0.067 0.000 1.339 189 I CB -0.503 37.549 38.000 0.087 0.000 1.039 189 I HN 0.255 nan 8.210 nan 0.000 0.409 190 R N 1.019 121.618 120.500 0.165 0.000 2.080 190 R HA -0.214 4.130 4.340 0.007 0.000 0.236 190 R C 1.848 178.179 176.300 0.053 0.000 1.137 190 R CA 2.256 58.452 56.100 0.159 0.000 0.943 190 R CB -0.251 30.128 30.300 0.132 0.000 0.846 190 R HN 0.299 nan 8.270 nan 0.000 0.431 191 D N 0.144 120.561 120.400 0.029 0.000 2.178 191 D HA -0.140 4.504 4.640 0.007 0.000 0.202 191 D C 1.706 178.015 176.300 0.015 0.000 0.974 191 D CA 1.299 55.306 54.000 0.013 0.000 0.841 191 D CB -0.021 40.782 40.800 0.004 0.000 0.953 191 D HN 0.377 nan 8.370 nan 0.000 0.478 192 M N -0.934 118.678 119.600 0.019 0.000 2.556 192 M HA 0.160 4.644 4.480 0.007 0.000 0.245 192 M C 1.034 177.342 176.300 0.013 0.000 1.128 192 M CA 0.388 55.700 55.300 0.020 0.000 1.069 192 M CB 0.607 33.224 32.600 0.029 0.000 1.469 192 M HN 0.010 nan 8.290 nan 0.000 0.494 193 G N 1.692 110.494 108.800 0.004 0.000 2.249 193 G HA2 -0.211 3.754 3.960 0.007 0.000 0.273 193 G HA3 -0.211 3.754 3.960 0.007 0.000 0.273 193 G C 0.375 175.264 174.900 -0.019 0.000 1.036 193 G CA 0.400 45.494 45.100 -0.010 0.000 0.824 193 G HN 0.581 nan 8.290 nan 0.000 0.504 194 V N -3.233 116.667 119.914 -0.023 0.000 3.099 194 V HA 0.510 4.634 4.120 0.007 0.000 0.356 194 V C 1.602 177.688 176.094 -0.014 0.000 1.364 194 V CA 0.810 63.107 62.300 -0.004 0.000 1.229 194 V CB 0.375 32.209 31.823 0.020 0.000 1.227 194 V HN 0.229 nan 8.190 nan 0.000 0.493 195 E N 1.355 121.484 120.200 -0.117 0.000 2.171 195 E HA -0.227 4.127 4.350 0.007 0.000 0.197 195 E C 2.000 178.702 176.600 0.171 0.000 0.997 195 E CA 1.888 58.192 56.400 -0.160 0.000 0.810 195 E CB -0.218 29.185 29.700 -0.495 0.000 0.738 195 E HN 0.751 nan 8.360 nan 0.000 0.467 196 K N -0.226 120.228 120.400 0.091 0.000 2.155 196 K HA -0.066 4.259 4.320 0.007 0.000 0.203 196 K C 1.572 178.321 176.600 0.248 0.000 1.052 196 K CA 1.638 58.014 56.287 0.148 0.000 0.948 196 K CB 0.175 32.716 32.500 0.069 0.000 0.728 196 K HN 0.300 nan 8.250 nan 0.000 0.448 197 T N -2.973 111.654 114.554 0.123 0.000 3.010 197 T HA 0.229 4.583 4.350 0.007 0.000 0.257 197 T C 0.133 174.806 174.700 -0.045 0.000 1.020 197 T CA -0.530 61.587 62.100 0.029 0.000 0.938 197 T CB 0.706 69.586 68.868 0.019 0.000 1.049 197 T HN -0.148 nan 8.240 nan 0.000 0.522 198 V N 1.612 121.525 119.914 -0.002 0.000 2.483 198 V HA 0.773 4.898 4.120 0.007 0.000 0.297 198 V C 0.660 176.704 176.094 -0.083 0.000 1.027 198 V CA -0.925 61.334 62.300 -0.069 0.000 0.855 198 V CB 1.272 33.109 31.823 0.023 0.000 0.995 198 V HN 0.511 nan 8.190 nan 0.000 0.424 199 G N 2.505 110.946 108.800 -0.599 0.000 2.522 199 G HA2 0.657 4.621 3.960 0.007 0.000 0.304 199 G HA3 0.657 4.621 3.960 0.007 0.000 0.304 199 G C -1.476 173.334 174.900 -0.150 0.000 1.210 199 G CA -0.372 44.278 45.100 -0.750 0.000 0.960 199 G HN 0.483 nan 8.290 nan 0.000 0.497 200 F N -0.210 119.728 119.950 -0.021 0.000 2.532 200 F HA 0.690 5.221 4.527 0.007 0.000 0.321 200 F C -0.185 175.487 175.800 -0.214 0.000 1.089 200 F CA -1.384 56.630 58.000 0.024 0.000 0.926 200 F CB 2.391 41.462 39.000 0.118 0.000 1.168 200 F HN 0.341 nan 8.300 nan 0.000 0.459 201 K N 8.127 127.795 120.400 -1.221 0.000 2.656 201 K HA 0.439 4.763 4.320 0.007 0.000 0.241 201 K C -3.044 172.812 176.600 -1.241 0.000 0.967 201 K CA -2.086 53.556 56.287 -1.075 0.000 0.946 201 K CB 1.555 33.715 32.500 -0.566 0.000 1.164 201 K HN 0.282 nan 8.250 nan 0.000 0.459 202 P HA 0.225 nan 4.420 nan 0.000 0.275 202 P C -1.266 175.784 177.300 -0.417 0.000 1.227 202 P CA -0.304 62.380 63.100 -0.693 0.000 0.781 202 P CB 1.623 32.889 31.700 -0.723 0.000 0.906 203 A N 1.625 124.291 122.820 -0.257 0.000 2.574 203 A HA 0.760 5.084 4.320 0.007 0.000 0.297 203 A C -0.224 177.318 177.584 -0.071 0.000 1.062 203 A CA -0.243 51.711 52.037 -0.138 0.000 0.686 203 A CB 1.124 20.044 19.000 -0.134 0.000 1.285 203 A HN 0.876 nan 8.150 nan 0.000 0.403 204 G N -0.079 108.703 108.800 -0.030 0.000 3.409 204 G HA2 0.504 4.468 3.960 0.007 0.000 0.686 204 G HA3 0.504 4.468 3.960 0.007 0.000 0.686 204 G C 1.361 176.273 174.900 0.020 0.000 1.017 204 G CA 0.930 46.029 45.100 -0.000 0.000 0.854 204 G HN 2.938 nan 8.290 nan 0.000 0.508 205 G N -0.663 108.155 108.800 0.029 0.000 2.155 205 G HA2 0.000 3.965 3.960 0.007 0.000 0.257 205 G HA3 0.000 3.965 3.960 0.007 0.000 0.257 205 G C 0.590 175.532 174.900 0.071 0.000 0.983 205 G CA 0.734 45.863 45.100 0.048 0.000 0.676 205 G HN 2.018 nan 8.290 nan 0.000 0.528 206 V N 0.785 120.737 119.914 0.063 0.000 2.356 206 V HA 0.393 4.517 4.120 0.007 0.000 0.258 206 V C 1.389 177.505 176.094 0.036 0.000 1.065 206 V CA 0.284 62.638 62.300 0.090 0.000 0.935 206 V CB 0.782 32.662 31.823 0.095 0.000 1.061 206 V HN 0.446 nan 8.190 nan 0.000 0.484 207 R N 1.913 122.435 120.500 0.037 0.000 2.287 207 R HA 0.158 4.503 4.340 0.007 0.000 0.197 207 R C 0.826 177.123 176.300 -0.004 0.000 0.900 207 R CA 0.505 56.612 56.100 0.011 0.000 1.052 207 R CB 0.833 31.145 30.300 0.020 0.000 1.117 207 R HN 0.733 nan 8.270 nan 0.000 0.568 208 T N -3.362 111.194 114.554 0.003 0.000 2.930 208 T HA 0.567 4.922 4.350 0.007 0.000 0.290 208 T C 1.063 175.745 174.700 -0.029 0.000 1.052 208 T CA -0.402 61.693 62.100 -0.008 0.000 1.017 208 T CB 2.228 71.100 68.868 0.007 0.000 1.137 208 T HN -0.007 nan 8.240 nan 0.000 0.511 209 A N 0.706 123.506 122.820 -0.034 0.000 1.940 209 A HA -0.054 4.270 4.320 0.007 0.000 0.219 209 A C 2.007 179.578 177.584 -0.021 0.000 1.176 209 A CA 1.808 53.818 52.037 -0.045 0.000 0.631 209 A CB -1.065 17.918 19.000 -0.027 0.000 0.814 209 A HN 0.917 nan 8.150 nan 0.000 0.446 210 E N 0.479 120.678 120.200 -0.001 0.000 2.150 210 E HA -0.120 4.234 4.350 0.007 0.000 0.193 210 E C 1.491 178.108 176.600 0.029 0.000 0.985 210 E CA 1.205 57.612 56.400 0.011 0.000 0.814 210 E CB -0.188 29.517 29.700 0.009 0.000 0.752 210 E HN 0.574 nan 8.360 nan 0.000 0.466 211 D N 0.319 120.750 120.400 0.052 0.000 2.084 211 D HA -0.125 4.519 4.640 0.007 0.000 0.194 211 D C 1.911 178.348 176.300 0.229 0.000 0.990 211 D CA 1.605 55.683 54.000 0.129 0.000 0.826 211 D CB -0.418 40.482 40.800 0.167 0.000 0.971 211 D HN 0.209 nan 8.370 nan 0.000 0.453 212 A N 0.833 123.711 122.820 0.096 0.000 1.933 212 A HA -0.243 4.081 4.320 0.007 0.000 0.218 212 A C 2.133 179.851 177.584 0.222 0.000 1.175 212 A CA 1.823 53.876 52.037 0.025 0.000 0.628 212 A CB -0.753 17.936 19.000 -0.519 0.000 0.814 212 A HN 0.263 nan 8.150 nan 0.000 0.444 213 Q N -0.189 119.670 119.800 0.097 0.000 2.135 213 Q HA -0.217 4.127 4.340 0.007 0.000 0.204 213 Q C 1.879 177.937 176.000 0.096 0.000 0.981 213 Q CA 1.871 57.729 55.803 0.092 0.000 0.856 213 Q CB -0.119 28.642 28.738 0.037 0.000 0.902 213 Q HN 0.705 nan 8.270 nan 0.000 0.425 214 K N -0.748 119.678 120.400 0.044 0.000 2.097 214 K HA -0.163 4.161 4.320 0.007 0.000 0.206 214 K C 1.830 178.378 176.600 -0.087 0.000 1.049 214 K CA 1.492 57.729 56.287 -0.084 0.000 0.933 214 K CB -0.103 32.261 32.500 -0.227 0.000 0.717 214 K HN 0.314 nan 8.250 nan 0.000 0.442 215 Y N 0.834 121.293 120.300 0.266 0.000 2.220 215 Y HA -0.101 4.453 4.550 0.006 0.000 0.291 215 Y C 2.054 178.121 175.900 0.277 0.000 1.129 215 Y CA 0.762 59.077 58.100 0.357 0.000 1.161 215 Y CB -0.123 38.686 38.460 0.581 0.000 0.997 215 Y HN -0.070 nan 8.280 nan 0.000 0.522 216 L N -0.804 120.634 121.223 0.358 0.000 2.141 216 L HA -0.202 4.142 4.340 0.007 0.000 0.209 216 L C 2.640 179.557 176.870 0.079 0.000 1.094 216 L CA 0.837 55.742 54.840 0.108 0.000 0.763 216 L CB -0.696 41.427 42.059 0.107 0.000 0.908 216 L HN 0.242 nan 8.230 nan 0.000 0.437 217 A N 0.528 123.394 122.820 0.077 0.000 1.908 217 A HA -0.197 4.127 4.320 0.007 0.000 0.218 217 A C 2.188 179.776 177.584 0.007 0.000 1.181 217 A CA 1.609 53.662 52.037 0.027 0.000 0.627 217 A CB -0.591 18.412 19.000 0.005 0.000 0.818 217 A HN 0.363 nan 8.150 nan 0.000 0.445 218 I N -0.423 120.159 120.570 0.021 0.000 2.252 218 I HA -0.230 3.945 4.170 0.007 0.000 0.245 218 I C 2.976 179.065 176.117 -0.047 0.000 1.102 218 I CA 0.926 62.211 61.300 -0.025 0.000 1.385 218 I CB -0.378 37.616 38.000 -0.009 0.000 1.064 218 I HN 0.346 nan 8.210 nan 0.000 0.414 219 A N 0.783 123.649 122.820 0.076 0.000 1.883 219 A HA -0.255 4.069 4.320 0.007 0.000 0.217 219 A C 1.946 179.559 177.584 0.048 0.000 1.186 219 A CA 2.247 54.362 52.037 0.130 0.000 0.624 219 A CB -0.662 18.531 19.000 0.322 0.000 0.822 219 A HN 0.345 nan 8.150 nan 0.000 0.444 220 D N -0.728 119.702 120.400 0.049 0.000 2.144 220 D HA -0.148 4.496 4.640 0.007 0.000 0.199 220 D C 1.896 178.180 176.300 -0.028 0.000 0.984 220 D CA 1.354 55.379 54.000 0.042 0.000 0.834 220 D CB -0.377 40.445 40.800 0.036 0.000 0.955 220 D HN 0.737 nan 8.370 nan 0.000 0.465 221 E N 0.374 120.529 120.200 -0.075 0.000 2.051 221 E HA -0.154 4.200 4.350 0.007 0.000 0.192 221 E C 2.181 178.661 176.600 -0.200 0.000 0.991 221 E CA 0.710 57.041 56.400 -0.115 0.000 0.799 221 E CB -0.074 29.557 29.700 -0.115 0.000 0.748 221 E HN 0.239 nan 8.360 nan 0.000 0.449 222 L N -0.926 120.079 121.223 -0.363 0.000 2.095 222 L HA -0.039 4.306 4.340 0.007 0.000 0.204 222 L C 1.702 178.174 176.870 -0.663 0.000 1.080 222 L CA 0.916 55.355 54.840 -0.669 0.000 0.759 222 L CB -0.037 41.319 42.059 -1.172 0.000 0.914 222 L HN 0.162 nan 8.230 nan 0.000 0.439 223 F N -0.869 118.949 119.950 -0.219 0.000 2.746 223 F HA 0.400 4.931 4.527 0.007 0.000 0.320 223 F C 1.110 176.862 175.800 -0.080 0.000 1.097 223 F CA -0.088 57.743 58.000 -0.281 0.000 1.195 223 F CB 0.770 39.340 39.000 -0.716 0.000 1.056 223 F HN 0.079 nan 8.300 nan 0.000 0.562 224 G N 1.038 109.897 108.800 0.098 0.000 2.733 224 G HA2 -0.051 3.913 3.960 0.007 0.000 0.686 224 G HA3 -0.051 3.913 3.960 0.007 0.000 0.686 224 G C 0.507 175.497 174.900 0.150 0.000 1.373 224 G CA -0.499 44.660 45.100 0.098 0.000 0.838 224 G HN 0.363 nan 8.290 nan 0.000 0.588 225 A N -0.473 122.408 122.820 0.102 0.000 2.209 225 A HA 0.224 4.548 4.320 0.007 0.000 0.212 225 A C 1.734 179.385 177.584 0.112 0.000 1.158 225 A CA 2.005 54.101 52.037 0.098 0.000 0.742 225 A CB -0.092 18.942 19.000 0.057 0.000 0.790 225 A HN 0.640 nan 8.150 nan 0.000 0.472 226 D N -2.095 118.380 120.400 0.125 0.000 2.354 226 D HA -0.043 4.601 4.640 0.007 0.000 0.209 226 D C 1.306 177.681 176.300 0.126 0.000 1.015 226 D CA 0.142 54.203 54.000 0.100 0.000 0.867 226 D CB -0.173 40.669 40.800 0.071 0.000 0.933 226 D HN 0.762 nan 8.370 nan 0.000 0.520 227 W N 2.316 123.621 121.300 0.007 0.000 2.418 227 W HA 0.053 4.717 4.660 0.008 0.000 0.292 227 W C 1.074 177.604 176.519 0.018 0.000 1.213 227 W CA 0.959 58.279 57.345 -0.042 0.000 1.283 227 W CB 0.074 29.546 29.460 0.020 0.000 1.119 227 W HN -0.150 nan 8.180 nan 0.000 0.542 228 A N 2.341 125.228 122.820 0.112 0.000 3.048 228 A HA 0.184 4.508 4.320 0.007 0.000 0.264 228 A C -0.411 177.157 177.584 -0.027 0.000 1.796 228 A CA 0.320 52.352 52.037 -0.009 0.000 1.445 228 A CB -1.732 17.286 19.000 0.030 0.000 1.074 228 A HN 0.377 nan 8.150 nan 0.000 0.621 229 D N 0.031 120.386 120.400 -0.076 0.000 2.466 229 D HA 0.501 5.145 4.640 0.007 0.000 0.262 229 D C 1.098 177.420 176.300 0.036 0.000 1.177 229 D CA -0.134 53.867 54.000 0.001 0.000 1.035 229 D CB 0.752 41.553 40.800 0.003 0.000 1.105 229 D HN 0.072 nan 8.370 nan 0.000 0.551 230 A N -0.428 122.420 122.820 0.047 0.000 2.070 230 A HA -0.157 4.168 4.320 0.007 0.000 0.220 230 A C 2.054 179.683 177.584 0.077 0.000 1.159 230 A CA 1.560 53.637 52.037 0.067 0.000 0.656 230 A CB -0.719 18.305 19.000 0.040 0.000 0.800 230 A HN 0.437 nan 8.150 nan 0.000 0.453 231 R N -0.708 119.773 120.500 -0.033 0.000 2.189 231 R HA -0.039 4.306 4.340 0.007 0.000 0.218 231 R C 0.857 176.748 176.300 -0.681 0.000 1.074 231 R CA 1.645 57.603 56.100 -0.237 0.000 0.991 231 R CB -0.573 29.521 30.300 -0.343 0.000 0.883 231 R HN 0.672 nan 8.270 nan 0.000 0.457 232 H N -3.117 115.730 119.070 -0.373 0.000 2.986 232 H HA 0.293 4.853 4.556 0.007 0.000 0.267 232 H C -1.094 173.949 175.328 -0.475 0.000 1.072 232 H CA 0.091 55.671 56.048 -0.781 0.000 1.202 232 H CB 0.625 29.510 29.762 -1.461 0.000 1.535 232 H HN 0.037 nan 8.280 nan 0.000 0.522 233 Y N 0.678 120.946 120.300 -0.053 0.000 2.482 233 Y HA 0.485 5.039 4.550 0.007 0.000 0.334 233 Y C -1.440 174.505 175.900 0.074 0.000 1.091 233 Y CA -1.130 57.012 58.100 0.070 0.000 1.027 233 Y CB 1.290 39.748 38.460 -0.004 0.000 1.306 233 Y HN -0.142 nan 8.280 nan 0.000 0.446 234 R N 4.259 124.651 120.500 -0.180 0.000 2.740 234 R HA 0.421 4.765 4.340 0.007 0.000 0.273 234 R C -2.021 174.041 176.300 -0.396 0.000 0.998 234 R CA -1.076 54.917 56.100 -0.178 0.000 0.900 234 R CB 1.708 31.821 30.300 -0.311 0.000 1.223 234 R HN 0.623 nan 8.270 nan 0.000 0.466 235 F N 0.091 120.026 119.950 -0.025 0.000 2.391 235 F HA 0.382 4.914 4.527 0.007 0.000 0.359 235 F C 1.325 177.044 175.800 -0.136 0.000 1.122 235 F CA -0.365 57.592 58.000 -0.071 0.000 1.120 235 F CB 1.805 40.815 39.000 0.017 0.000 1.142 235 F HN 0.574 nan 8.300 nan 0.000 0.483 236 G N 2.755 111.532 108.800 -0.038 0.000 2.356 236 G HA2 0.563 4.527 3.960 0.007 0.000 0.300 236 G HA3 0.563 4.527 3.960 0.007 0.000 0.300 236 G C -0.971 173.921 174.900 -0.014 0.000 1.107 236 G CA -0.278 44.781 45.100 -0.068 0.000 0.960 236 G HN 0.869 nan 8.290 nan 0.000 0.418 237 A N 2.095 124.906 122.820 -0.015 0.000 2.513 237 A HA 0.636 4.961 4.320 0.007 0.000 0.296 237 A C 0.662 178.225 177.584 -0.035 0.000 1.052 237 A CA 0.128 52.158 52.037 -0.012 0.000 0.714 237 A CB 1.113 20.116 19.000 0.005 0.000 1.279 237 A HN 1.287 nan 8.150 nan 0.000 0.397 238 S N 0.468 116.146 115.700 -0.036 0.000 2.486 238 S HA 0.131 4.606 4.470 0.007 0.000 0.220 238 S C 0.682 175.262 174.600 -0.034 0.000 1.011 238 S CA 1.065 59.239 58.200 -0.044 0.000 0.921 238 S CB 0.086 63.261 63.200 -0.043 0.000 0.785 238 S HN 0.958 nan 8.310 nan 0.000 0.517 239 S N 0.695 116.381 115.700 -0.025 0.000 2.825 239 S HA 0.427 4.901 4.470 0.007 0.000 0.242 239 S C 0.055 174.643 174.600 -0.021 0.000 0.980 239 S CA -0.472 57.716 58.200 -0.020 0.000 1.107 239 S CB 0.840 64.033 63.200 -0.011 0.000 1.172 239 S HN 0.327 nan 8.310 nan 0.000 0.483 240 L N 0.774 121.978 121.223 -0.032 0.000 2.577 240 L HA 0.499 4.843 4.340 0.007 0.000 0.225 240 L C 1.537 178.376 176.870 -0.052 0.000 1.053 240 L CA 0.830 55.640 54.840 -0.050 0.000 0.866 240 L CB -0.252 41.758 42.059 -0.081 0.000 1.132 240 L HN 0.374 nan 8.230 nan 0.000 0.486 241 L N 0.716 121.915 121.223 -0.041 0.000 2.046 241 L HA -0.026 4.318 4.340 0.007 0.000 0.208 241 L C 2.470 179.327 176.870 -0.022 0.000 1.077 241 L CA 2.204 57.023 54.840 -0.034 0.000 0.747 241 L CB -1.035 41.009 42.059 -0.026 0.000 0.896 241 L HN 0.277 nan 8.230 nan 0.000 0.432 242 A N -1.748 121.063 122.820 -0.016 0.000 1.933 242 A HA -0.223 4.102 4.320 0.007 0.000 0.218 242 A C 2.533 180.113 177.584 -0.006 0.000 1.175 242 A CA 1.876 53.909 52.037 -0.006 0.000 0.628 242 A CB -1.042 17.954 19.000 -0.005 0.000 0.814 242 A HN 0.534 nan 8.150 nan 0.000 0.444 243 S N -0.475 115.216 115.700 -0.015 0.000 2.368 243 S HA -0.085 4.389 4.470 0.007 0.000 0.224 243 S C 1.943 176.534 174.600 -0.016 0.000 1.029 243 S CA 1.364 59.555 58.200 -0.015 0.000 0.988 243 S CB -0.487 62.701 63.200 -0.021 0.000 0.838 243 S HN 0.500 nan 8.310 nan 0.000 0.462 244 L N 0.890 122.096 121.223 -0.029 0.000 2.017 244 L HA -0.087 4.257 4.340 0.007 0.000 0.208 244 L C 2.507 179.380 176.870 0.005 0.000 1.073 244 L CA 1.187 56.012 54.840 -0.026 0.000 0.745 244 L CB -0.638 41.392 42.059 -0.047 0.000 0.894 244 L HN 0.330 nan 8.230 nan 0.000 0.432 245 L N -0.094 121.137 121.223 0.014 0.000 2.083 245 L HA -0.240 4.104 4.340 0.007 0.000 0.209 245 L C 2.774 179.679 176.870 0.059 0.000 1.083 245 L CA 1.332 56.202 54.840 0.050 0.000 0.752 245 L CB -0.493 41.595 42.059 0.048 0.000 0.899 245 L HN 0.278 nan 8.230 nan 0.000 0.433 246 K N 0.406 120.823 120.400 0.028 0.000 2.057 246 K HA -0.193 4.131 4.320 0.007 0.000 0.207 246 K C 2.104 178.714 176.600 0.017 0.000 1.049 246 K CA 1.350 57.647 56.287 0.017 0.000 0.931 246 K CB -0.067 32.437 32.500 0.006 0.000 0.714 246 K HN 0.280 nan 8.250 nan 0.000 0.440 247 A N 1.097 123.927 122.820 0.018 0.000 1.972 247 A HA -0.093 4.231 4.320 0.007 0.000 0.219 247 A C 1.931 179.535 177.584 0.035 0.000 1.169 247 A CA 1.121 53.169 52.037 0.019 0.000 0.635 247 A CB -0.365 18.641 19.000 0.010 0.000 0.810 247 A HN 0.334 nan 8.150 nan 0.000 0.446 248 L N -1.334 119.925 121.223 0.060 0.000 2.591 248 L HA 0.199 4.543 4.340 0.007 0.000 0.228 248 L C 1.585 178.526 176.870 0.119 0.000 1.133 248 L CA 0.497 55.404 54.840 0.112 0.000 0.880 248 L CB -0.146 42.007 42.059 0.156 0.000 1.033 248 L HN 0.566 nan 8.230 nan 0.000 0.450 249 G N -0.064 108.748 108.800 0.020 0.000 2.137 249 G HA2 -0.310 3.654 3.960 0.007 0.000 0.237 249 G HA3 -0.310 3.654 3.960 0.007 0.000 0.237 249 G C 0.113 174.841 174.900 -0.286 0.000 1.002 249 G CA 0.152 45.182 45.100 -0.117 0.000 0.702 249 G HN 0.591 nan 8.290 nan 0.000 0.515 250 H N -0.647 118.422 119.070 -0.002 0.000 2.637 250 H HA 0.517 5.077 4.556 0.007 0.000 0.245 250 H C 0.951 176.276 175.328 -0.005 0.000 1.190 250 H CA 0.538 56.585 56.048 -0.003 0.000 0.934 250 H CB 0.843 30.604 29.762 -0.003 0.000 1.950 250 H HN 0.708 nan 8.280 nan 0.000 0.614 251 G N 0.000 108.832 108.800 0.054 0.000 5.446 251 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 251 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 251 G CA 0.000 45.122 45.100 0.036 0.000 0.502 251 G HN 0.000 nan 8.290 nan 0.000 0.925