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 1eak_1_A DATA FIRST_RESID 32 DATA SEQUENCE SPIIKFPGDV APKTDKELAV QYLNTFYGcP KEScNLFVLK DTLKKMQKFF DATA SEQUENCE GLPQTGDLDQ NTIETMRKPR CGNPDVANYN FFPRKPKWDK NQITYRIIGY DATA SEQUENCE TPDLDPETVD DAFARAFQVW SDVTPLRFSR IHDGEADIMI NFGRWEHGDG DATA SEQUENCE YPFDGKDGLL AHAFAPGTGV GGDSHFDDDE LWTLGEGQVV RVKYGNADGE DATA SEQUENCE YcKFPFLFNG KEYNScTDTG RSDGFLWcST TYNFEKDGKY GFcPHEALFT DATA SEQUENCE MGGNAEGQPc KFPFRFQGTS YDScTTEGRT DGYRWcGTTE DYDRDKKYGF DATA SEQUENCE cPETAMSTVG GNSEGAPcVF PFTFLGNKYE ScTSAGRSDG KMWcATTANY DATA SEQUENCE DDDRKWGFcP DQGYSLFLVA AHQFGHAMGL EHSQDPGALM APIYTYTKNF DATA SEQUENCE RLSQDDIKGI QELYGASPDI D 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 32 S HA 0.000 nan 4.470 nan 0.000 0.327 32 S C 0.000 174.618 174.600 0.030 0.000 1.055 32 S CA 0.000 58.221 58.200 0.036 0.000 1.107 32 S CB 0.000 63.210 63.200 0.017 0.000 0.593 33 P HA 0.415 nan 4.420 nan 0.000 0.271 33 P C -1.034 176.279 177.300 0.021 0.000 1.216 33 P CA -0.041 63.062 63.100 0.005 0.000 0.771 33 P CB 0.572 32.260 31.700 -0.020 0.000 0.864 34 I N 4.437 124.995 120.570 -0.020 0.000 2.502 34 I HA 0.328 4.497 4.170 -0.002 0.000 0.276 34 I C -0.328 175.711 176.117 -0.130 0.000 1.057 34 I CA -1.004 60.265 61.300 -0.053 0.000 1.163 34 I CB 0.088 38.067 38.000 -0.034 0.000 1.288 34 I HN 0.340 nan 8.210 nan 0.000 0.479 35 I N 4.432 124.865 120.570 -0.228 0.000 2.783 35 I HA 0.469 4.638 4.170 -0.002 0.000 0.312 35 I C -0.478 175.344 176.117 -0.492 0.000 0.988 35 I CA -0.800 60.315 61.300 -0.308 0.000 1.182 35 I CB 1.510 39.336 38.000 -0.290 0.000 1.368 35 I HN 0.544 nan 8.210 nan 0.000 0.511 36 K N 3.822 124.005 120.400 -0.362 0.000 2.262 36 K HA 0.300 4.619 4.320 -0.002 0.000 0.282 36 K C -1.486 174.887 176.600 -0.379 0.000 1.066 36 K CA -0.419 55.673 56.287 -0.324 0.000 0.901 36 K CB 0.572 32.987 32.500 -0.143 0.000 1.089 36 K HN 0.497 nan 8.250 nan 0.000 0.476 37 F N 4.688 124.418 119.950 -0.367 0.000 2.518 37 F HA 0.139 4.665 4.527 -0.002 0.000 0.359 37 F C -1.365 174.336 175.800 -0.164 0.000 1.118 37 F CA -2.001 55.685 58.000 -0.523 0.000 1.287 37 F CB 0.411 38.581 39.000 -1.383 0.000 1.132 37 F HN 0.509 nan 8.300 nan 0.000 0.587 38 P HA 0.178 nan 4.420 nan 0.000 0.259 38 P C 0.518 178.053 177.300 0.392 0.000 1.635 38 P CA 0.589 63.844 63.100 0.260 0.000 1.199 38 P CB 0.062 31.915 31.700 0.254 0.000 1.850 39 G N 1.436 110.437 108.800 0.336 0.000 2.902 39 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.215 39 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.215 39 G C -0.141 174.949 174.900 0.316 0.000 0.976 39 G CA -0.510 44.765 45.100 0.292 0.000 0.794 39 G HN 0.400 nan 8.290 nan 0.000 0.557 40 D N 1.134 121.786 120.400 0.420 0.000 2.372 40 D HA 0.395 5.034 4.640 -0.002 0.000 0.243 40 D C 1.043 177.481 176.300 0.230 0.000 1.121 40 D CA 0.069 54.301 54.000 0.387 0.000 0.898 40 D CB 1.748 42.755 40.800 0.345 0.000 1.202 40 D HN 0.067 nan 8.370 nan 0.000 0.428 41 V N 2.331 122.385 119.914 0.232 0.000 2.493 41 V HA 0.134 4.253 4.120 -0.002 0.000 0.292 41 V C 0.782 176.954 176.094 0.131 0.000 1.016 41 V CA -0.493 61.903 62.300 0.159 0.000 1.097 41 V CB 0.379 32.290 31.823 0.147 0.000 0.947 41 V HN 0.609 nan 8.190 nan 0.000 0.479 42 A N 7.957 130.837 122.820 0.100 0.000 2.444 42 A HA 0.520 4.838 4.320 -0.002 0.000 0.273 42 A C -1.772 175.851 177.584 0.064 0.000 1.136 42 A CA -0.993 51.090 52.037 0.077 0.000 0.799 42 A CB -0.505 18.536 19.000 0.068 0.000 1.081 42 A HN 0.774 nan 8.150 nan 0.000 0.509 43 P HA 0.173 nan 4.420 nan 0.000 0.271 43 P C -0.236 177.086 177.300 0.037 0.000 1.220 43 P CA -0.179 62.946 63.100 0.041 0.000 0.768 43 P CB 0.663 32.381 31.700 0.031 0.000 0.848 44 K N 1.023 121.446 120.400 0.038 0.000 2.168 44 K HA 0.281 4.600 4.320 -0.002 0.000 0.258 44 K C 0.168 176.786 176.600 0.030 0.000 1.010 44 K CA -0.532 55.778 56.287 0.039 0.000 0.929 44 K CB -0.156 32.372 32.500 0.046 0.000 0.998 44 K HN 0.495 nan 8.250 nan 0.000 0.479 45 T N -1.487 113.084 114.554 0.028 0.000 2.926 45 T HA -0.017 4.331 4.350 -0.002 0.000 0.307 45 T C 0.891 175.603 174.700 0.020 0.000 1.059 45 T CA -0.337 61.776 62.100 0.021 0.000 1.122 45 T CB 0.635 69.516 68.868 0.020 0.000 0.972 45 T HN 0.529 nan 8.240 nan 0.000 0.545 46 D N 1.765 122.171 120.400 0.010 0.000 2.172 46 D HA -0.160 4.479 4.640 -0.002 0.000 0.196 46 D C 1.870 178.176 176.300 0.011 0.000 0.999 46 D CA 1.590 55.591 54.000 0.003 0.000 0.856 46 D CB 0.193 40.990 40.800 -0.005 0.000 0.934 46 D HN 0.689 nan 8.370 nan 0.000 0.453 47 K N 0.666 121.075 120.400 0.016 0.000 1.973 47 K HA -0.140 4.179 4.320 -0.002 0.000 0.210 47 K C 2.160 178.781 176.600 0.036 0.000 1.045 47 K CA 1.159 57.460 56.287 0.023 0.000 0.937 47 K CB -0.291 32.222 32.500 0.021 0.000 0.721 47 K HN 0.293 nan 8.250 nan 0.000 0.438 48 E N 1.504 121.726 120.200 0.037 0.000 2.333 48 E HA -0.187 4.162 4.350 -0.002 0.000 0.198 48 E C 1.984 178.621 176.600 0.062 0.000 1.007 48 E CA 0.784 57.212 56.400 0.046 0.000 0.845 48 E CB -0.161 29.564 29.700 0.042 0.000 0.766 48 E HN 0.156 nan 8.360 nan 0.000 0.507 49 L N 1.220 122.479 121.223 0.059 0.000 2.131 49 L HA 0.114 4.452 4.340 -0.002 0.000 0.206 49 L C 2.356 179.294 176.870 0.114 0.000 1.087 49 L CA 1.839 56.728 54.840 0.080 0.000 0.767 49 L CB -0.456 41.633 42.059 0.049 0.000 0.917 49 L HN 0.139 nan 8.230 nan 0.000 0.441 50 A N -1.289 121.578 122.820 0.077 0.000 1.968 50 A HA -0.032 4.287 4.320 -0.002 0.000 0.217 50 A C 2.223 179.891 177.584 0.140 0.000 1.169 50 A CA 1.471 53.563 52.037 0.092 0.000 0.638 50 A CB -0.823 18.200 19.000 0.037 0.000 0.812 50 A HN 0.274 nan 8.150 nan 0.000 0.446 51 V N -0.318 119.657 119.914 0.103 0.000 2.358 51 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 51 V C 2.711 178.864 176.094 0.098 0.000 1.047 51 V CA 2.304 64.658 62.300 0.090 0.000 1.035 51 V CB -0.487 31.371 31.823 0.059 0.000 0.658 51 V HN 0.679 nan 8.190 nan 0.000 0.452 52 Q N -1.076 118.785 119.800 0.101 0.000 2.172 52 Q HA -0.185 4.154 4.340 -0.002 0.000 0.200 52 Q C 1.926 177.965 176.000 0.065 0.000 0.964 52 Q CA 1.720 57.562 55.803 0.065 0.000 0.855 52 Q CB -0.428 28.347 28.738 0.063 0.000 0.918 52 Q HN 0.729 nan 8.270 nan 0.000 0.444 53 Y N -0.335 120.007 120.300 0.071 0.000 2.184 53 Y HA -0.063 4.485 4.550 -0.002 0.000 0.290 53 Y C 1.599 177.655 175.900 0.259 0.000 1.129 53 Y CA 1.455 59.670 58.100 0.191 0.000 1.144 53 Y CB 0.032 38.668 38.460 0.294 0.000 0.995 53 Y HN 0.087 nan 8.280 nan 0.000 0.513 54 L N 0.491 121.984 121.223 0.450 0.000 2.141 54 L HA -0.233 4.105 4.340 -0.002 0.000 0.209 54 L C 2.413 179.418 176.870 0.225 0.000 1.094 54 L CA 1.602 56.688 54.840 0.409 0.000 0.763 54 L CB -0.704 41.495 42.059 0.232 0.000 0.908 54 L HN 0.423 nan 8.230 nan 0.000 0.437 55 N N -0.322 118.436 118.700 0.097 0.000 2.216 55 N HA -0.147 4.592 4.740 -0.002 0.000 0.183 55 N C 1.556 177.013 175.510 -0.088 0.000 1.017 55 N CA 1.877 54.935 53.050 0.013 0.000 0.861 55 N CB 0.173 38.660 38.487 0.000 0.000 0.986 55 N HN 0.206 nan 8.380 nan 0.000 0.428 56 T N -0.477 113.925 114.554 -0.254 0.000 2.894 56 T HA 0.097 4.446 4.350 -0.002 0.000 0.258 56 T C 0.992 175.309 174.700 -0.639 0.000 1.043 56 T CA 0.803 62.579 62.100 -0.541 0.000 1.141 56 T CB -0.117 68.173 68.868 -0.964 0.000 0.873 56 T HN 0.192 nan 8.240 nan 0.000 0.449 57 F N -1.159 118.665 119.950 -0.210 0.000 2.720 57 F HA 0.403 4.929 4.527 -0.002 0.000 0.301 57 F C 1.256 176.763 175.800 -0.489 0.000 1.103 57 F CA -0.690 57.068 58.000 -0.402 0.000 1.291 57 F CB -0.038 38.579 39.000 -0.640 0.000 1.086 57 F HN 0.132 nan 8.300 nan 0.000 0.592 58 Y N -0.519 119.825 120.300 0.073 0.000 2.535 58 Y HA 0.408 4.957 4.550 -0.002 0.000 0.266 58 Y C 2.054 177.971 175.900 0.028 0.000 1.088 58 Y CA 0.322 58.468 58.100 0.078 0.000 1.285 58 Y CB 0.296 38.837 38.460 0.135 0.000 1.166 58 Y HN 0.036 nan 8.280 nan 0.000 0.525 59 G N -0.248 108.606 108.800 0.090 0.000 2.157 59 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.248 59 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.248 59 G C 0.220 175.140 174.900 0.034 0.000 0.979 59 G CA -0.077 45.048 45.100 0.043 0.000 0.650 59 G HN 0.341 nan 8.290 nan 0.000 0.529 60 c N 2.514 121.156 118.600 0.071 0.000 2.592 60 c HA 0.431 5.000 4.570 -0.002 0.000 0.408 60 c C -1.048 173.049 174.090 0.011 0.000 1.436 60 c CA -1.120 55.234 56.329 0.042 0.000 1.595 60 c CB -0.289 42.263 42.510 0.070 0.000 2.487 60 c HN 0.426 nan 8.230 nan 0.000 0.610 61 P HA -0.058 nan 4.420 nan 0.000 0.252 61 P C 0.415 177.708 177.300 -0.013 0.000 1.147 61 P CA 0.706 63.791 63.100 -0.024 0.000 0.779 61 P CB 0.248 31.924 31.700 -0.039 0.000 0.733 62 K N 3.424 123.816 120.400 -0.013 0.000 2.117 62 K HA -0.253 4.066 4.320 -0.002 0.000 0.215 62 K C 1.246 177.842 176.600 -0.006 0.000 1.053 62 K CA 2.168 58.450 56.287 -0.009 0.000 0.935 62 K CB -0.484 32.007 32.500 -0.015 0.000 0.719 62 K HN 0.595 nan 8.250 nan 0.000 0.460 63 E N -0.591 119.602 120.200 -0.011 0.000 2.447 63 E HA 0.090 4.439 4.350 -0.002 0.000 0.204 63 E C 0.072 176.665 176.600 -0.012 0.000 0.977 63 E CA 0.384 56.778 56.400 -0.010 0.000 0.950 63 E CB 0.707 30.400 29.700 -0.013 0.000 0.975 63 E HN 0.197 nan 8.360 nan 0.000 0.496 64 S N 0.325 116.014 115.700 -0.019 0.000 2.481 64 S HA 0.162 4.630 4.470 -0.002 0.000 0.243 64 S C 0.228 174.814 174.600 -0.024 0.000 1.152 64 S CA -0.582 57.602 58.200 -0.027 0.000 1.168 64 S CB 0.123 63.297 63.200 -0.042 0.000 0.835 64 S HN 0.213 nan 8.310 nan 0.000 0.474 65 c N 2.674 121.270 118.600 -0.005 0.000 2.447 65 c HA 0.402 4.971 4.570 -0.002 0.000 0.402 65 c C 0.521 174.623 174.090 0.020 0.000 1.356 65 c CA -0.750 55.584 56.329 0.009 0.000 1.712 65 c CB -2.576 39.948 42.510 0.023 0.000 2.540 65 c HN 0.735 nan 8.230 nan 0.000 0.593 66 N N 0.770 119.478 118.700 0.013 0.000 2.492 66 N HA 0.287 5.026 4.740 -0.002 0.000 0.289 66 N C 1.259 176.801 175.510 0.054 0.000 1.133 66 N CA -0.940 52.126 53.050 0.027 0.000 0.961 66 N CB 0.667 39.164 38.487 0.017 0.000 1.186 66 N HN 0.191 nan 8.380 nan 0.000 0.493 67 L N 1.672 122.935 121.223 0.067 0.000 2.434 67 L HA -0.378 3.961 4.340 -0.002 0.000 0.244 67 L C 2.110 179.085 176.870 0.175 0.000 1.169 67 L CA 2.224 57.122 54.840 0.096 0.000 0.804 67 L CB -1.655 40.453 42.059 0.080 0.000 1.020 67 L HN 0.729 nan 8.230 nan 0.000 0.414 68 F N 0.473 120.424 119.950 0.002 0.000 2.134 68 F HA -0.116 4.410 4.527 -0.002 0.000 0.299 68 F C 2.428 178.229 175.800 0.001 0.000 1.097 68 F CA 1.688 59.689 58.000 0.002 0.000 1.264 68 F CB -0.891 38.110 39.000 0.002 0.000 1.001 68 F HN -0.054 nan 8.300 nan 0.000 0.479 69 V N 1.559 121.520 119.914 0.079 0.000 2.867 69 V HA -0.221 3.898 4.120 -0.002 0.000 0.260 69 V C 2.291 178.422 176.094 0.061 0.000 1.099 69 V CA 1.548 63.817 62.300 -0.052 0.000 1.122 69 V CB -0.976 30.767 31.823 -0.134 0.000 0.708 69 V HN 0.521 nan 8.190 nan 0.000 0.490 70 L N -0.237 121.047 121.223 0.101 0.000 2.357 70 L HA 0.174 4.513 4.340 -0.002 0.000 0.211 70 L C 2.216 179.138 176.870 0.087 0.000 1.075 70 L CA 1.698 56.584 54.840 0.078 0.000 0.830 70 L CB -0.792 41.304 42.059 0.061 0.000 0.996 70 L HN 0.167 nan 8.230 nan 0.000 0.467 71 K N -0.177 120.301 120.400 0.130 0.000 2.074 71 K HA -0.264 4.055 4.320 -0.002 0.000 0.209 71 K C 1.802 178.453 176.600 0.086 0.000 1.048 71 K CA 2.048 58.388 56.287 0.088 0.000 0.926 71 K CB -0.436 32.102 32.500 0.064 0.000 0.713 71 K HN 0.493 nan 8.250 nan 0.000 0.444 72 D N -0.169 120.329 120.400 0.163 0.000 2.097 72 D HA -0.112 4.527 4.640 -0.002 0.000 0.195 72 D C 1.678 178.025 176.300 0.079 0.000 0.989 72 D CA 1.526 55.610 54.000 0.141 0.000 0.827 72 D CB -0.010 40.920 40.800 0.216 0.000 0.966 72 D HN 0.291 nan 8.370 nan 0.000 0.456 73 T N 1.470 116.061 114.554 0.062 0.000 2.668 73 T HA -0.145 4.204 4.350 -0.002 0.000 0.262 73 T C 1.882 176.534 174.700 -0.081 0.000 1.045 73 T CA 0.392 62.506 62.100 0.022 0.000 1.152 73 T CB -0.420 68.473 68.868 0.041 0.000 0.864 73 T HN 0.026 nan 8.240 nan 0.000 0.419 74 L N 1.551 122.739 121.223 -0.058 0.000 2.103 74 L HA -0.171 4.167 4.340 -0.002 0.000 0.215 74 L C 2.051 178.864 176.870 -0.095 0.000 1.080 74 L CA 1.838 56.622 54.840 -0.094 0.000 0.764 74 L CB -0.631 41.411 42.059 -0.029 0.000 0.890 74 L HN 0.204 nan 8.230 nan 0.000 0.435 75 K N -1.078 119.302 120.400 -0.034 0.000 2.217 75 K HA -0.111 4.208 4.320 -0.002 0.000 0.202 75 K C 1.964 178.577 176.600 0.022 0.000 1.051 75 K CA 0.895 57.184 56.287 0.003 0.000 0.952 75 K CB -0.001 32.515 32.500 0.025 0.000 0.736 75 K HN 0.407 nan 8.250 nan 0.000 0.453 76 K N 0.613 121.015 120.400 0.003 0.000 2.097 76 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 76 K C 2.144 178.815 176.600 0.119 0.000 1.050 76 K CA 0.872 57.219 56.287 0.100 0.000 0.938 76 K CB -0.098 32.508 32.500 0.176 0.000 0.718 76 K HN 0.132 nan 8.250 nan 0.000 0.442 77 M N 1.675 121.027 119.600 -0.413 0.000 2.086 77 M HA -0.220 4.259 4.480 -0.002 0.000 0.261 77 M C 1.889 178.351 176.300 0.270 0.000 1.067 77 M CA 1.837 56.850 55.300 -0.479 0.000 1.116 77 M CB -0.362 31.719 32.600 -0.865 0.000 1.348 77 M HN 0.121 nan 8.290 nan 0.000 0.407 78 Q N 0.059 119.929 119.800 0.117 0.000 2.061 78 Q HA -0.222 4.117 4.340 -0.002 0.000 0.204 78 Q C 2.166 178.298 176.000 0.220 0.000 0.984 78 Q CA 2.248 58.157 55.803 0.178 0.000 0.846 78 Q CB -0.256 28.529 28.738 0.079 0.000 0.902 78 Q HN 0.492 nan 8.270 nan 0.000 0.421 79 K N 0.023 120.530 120.400 0.178 0.000 2.032 79 K HA -0.222 4.097 4.320 -0.002 0.000 0.209 79 K C 1.938 178.642 176.600 0.174 0.000 1.048 79 K CA 1.405 57.783 56.287 0.153 0.000 0.927 79 K CB -0.268 32.309 32.500 0.129 0.000 0.712 79 K HN 0.122 nan 8.250 nan 0.000 0.441 80 F N 0.896 120.910 119.950 0.105 0.000 2.043 80 F HA -0.151 4.374 4.527 -0.002 0.000 0.297 80 F C 0.723 176.459 175.800 -0.106 0.000 1.121 80 F CA 1.369 59.364 58.000 -0.009 0.000 1.199 80 F CB -0.355 38.633 39.000 -0.019 0.000 0.968 80 F HN -0.111 nan 8.300 nan 0.000 0.478 81 F N -0.261 119.997 119.950 0.513 0.000 2.373 81 F HA 0.324 4.850 4.527 -0.002 0.000 0.302 81 F C 1.886 177.774 175.800 0.147 0.000 1.247 81 F CA 0.163 58.352 58.000 0.315 0.000 1.169 81 F CB -0.335 38.830 39.000 0.276 0.000 1.309 81 F HN -0.094 nan 8.300 nan 0.000 0.537 82 G N 0.572 109.555 108.800 0.306 0.000 2.776 82 G HA2 0.020 3.978 3.960 -0.002 0.000 0.209 82 G HA3 0.020 3.978 3.960 -0.002 0.000 0.209 82 G C 0.547 175.528 174.900 0.135 0.000 1.145 82 G CA -0.066 45.130 45.100 0.160 0.000 0.791 82 G HN 0.264 nan 8.290 nan 0.000 0.530 83 L N 0.556 121.880 121.223 0.169 0.000 2.482 83 L HA 0.191 4.530 4.340 -0.002 0.000 0.273 83 L C -1.983 174.938 176.870 0.084 0.000 1.228 83 L CA -1.560 53.346 54.840 0.111 0.000 0.827 83 L CB 0.255 42.380 42.059 0.109 0.000 1.099 83 L HN -0.056 nan 8.230 nan 0.000 0.494 84 P HA 0.134 nan 4.420 nan 0.000 0.282 84 P C -1.110 176.211 177.300 0.035 0.000 1.274 84 P CA -0.419 62.704 63.100 0.038 0.000 0.770 84 P CB 0.508 32.222 31.700 0.023 0.000 0.867 85 Q N 1.344 121.166 119.800 0.037 0.000 3.025 85 Q HA -0.013 4.326 4.340 -0.002 0.000 0.251 85 Q C 1.374 177.383 176.000 0.015 0.000 1.348 85 Q CA 0.254 56.076 55.803 0.032 0.000 0.906 85 Q CB -0.480 28.280 28.738 0.036 0.000 1.764 85 Q HN 0.559 nan 8.270 nan 0.000 0.535 86 T N -3.508 111.051 114.554 0.009 0.000 2.894 86 T HA 0.089 4.437 4.350 -0.002 0.000 0.258 86 T C 1.500 176.195 174.700 -0.008 0.000 1.043 86 T CA 0.735 62.834 62.100 -0.002 0.000 1.141 86 T CB 0.068 68.934 68.868 -0.003 0.000 0.873 86 T HN 0.577 nan 8.240 nan 0.000 0.449 87 G N 1.588 110.385 108.800 -0.005 0.000 2.141 87 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.231 87 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.231 87 G C -0.515 174.380 174.900 -0.008 0.000 0.984 87 G CA 0.120 45.216 45.100 -0.007 0.000 0.660 87 G HN 0.680 nan 8.290 nan 0.000 0.525 88 D N -0.615 119.779 120.400 -0.010 0.000 2.326 88 D HA 0.535 5.173 4.640 -0.002 0.000 0.248 88 D C 0.350 176.642 176.300 -0.013 0.000 1.001 88 D CA -0.857 53.137 54.000 -0.010 0.000 0.961 88 D CB 1.307 42.100 40.800 -0.011 0.000 1.183 88 D HN -0.028 nan 8.370 nan 0.000 0.502 89 L N 2.055 123.270 121.223 -0.012 0.000 2.873 89 L HA 0.100 4.439 4.340 -0.002 0.000 0.236 89 L C -0.398 176.458 176.870 -0.023 0.000 1.375 89 L CA -0.302 54.526 54.840 -0.019 0.000 1.239 89 L CB -1.567 40.484 42.059 -0.012 0.000 1.603 89 L HN 0.241 nan 8.230 nan 0.000 0.430 90 D N -2.180 118.207 120.400 -0.023 0.000 2.382 90 D HA -0.040 4.598 4.640 -0.002 0.000 0.240 90 D C 1.024 177.304 176.300 -0.033 0.000 1.146 90 D CA -0.274 53.712 54.000 -0.023 0.000 0.897 90 D CB 0.785 41.575 40.800 -0.017 0.000 1.197 90 D HN 0.046 nan 8.370 nan 0.000 0.432 91 Q N 0.846 120.628 119.800 -0.030 0.000 2.112 91 Q HA -0.232 4.107 4.340 -0.002 0.000 0.206 91 Q C 1.344 177.315 176.000 -0.047 0.000 0.987 91 Q CA 1.714 57.496 55.803 -0.036 0.000 0.858 91 Q CB -0.409 28.313 28.738 -0.027 0.000 0.905 91 Q HN 0.540 nan 8.270 nan 0.000 0.420 92 N N -1.199 117.478 118.700 -0.039 0.000 2.192 92 N HA -0.122 4.617 4.740 -0.002 0.000 0.188 92 N C 1.337 176.805 175.510 -0.071 0.000 1.013 92 N CA 1.623 54.647 53.050 -0.043 0.000 0.863 92 N CB -0.326 38.147 38.487 -0.023 0.000 0.990 92 N HN 0.272 nan 8.380 nan 0.000 0.430 93 T N 0.397 114.908 114.554 -0.072 0.000 2.735 93 T HA -0.029 4.320 4.350 -0.002 0.000 0.256 93 T C 1.873 176.474 174.700 -0.166 0.000 1.042 93 T CA 1.131 63.167 62.100 -0.107 0.000 1.147 93 T CB -0.165 68.657 68.868 -0.076 0.000 0.865 93 T HN 0.414 nan 8.240 nan 0.000 0.421 94 I N 0.441 120.935 120.570 -0.126 0.000 2.756 94 I HA 0.068 4.237 4.170 -0.002 0.000 0.262 94 I C 2.103 178.136 176.117 -0.141 0.000 1.225 94 I CA 1.473 62.691 61.300 -0.137 0.000 1.472 94 I CB -0.395 37.556 38.000 -0.082 0.000 1.094 94 I HN 0.181 nan 8.210 nan 0.000 0.454 95 E N 0.658 120.784 120.200 -0.123 0.000 2.107 95 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 95 E C 1.888 178.394 176.600 -0.157 0.000 0.982 95 E CA 1.551 57.886 56.400 -0.109 0.000 0.809 95 E CB 0.017 29.669 29.700 -0.080 0.000 0.756 95 E HN 0.611 nan 8.360 nan 0.000 0.459 96 T N 0.690 115.105 114.554 -0.231 0.000 2.857 96 T HA -0.052 4.297 4.350 -0.002 0.000 0.266 96 T C 1.794 176.241 174.700 -0.421 0.000 1.048 96 T CA 0.877 62.765 62.100 -0.354 0.000 1.139 96 T CB -0.032 68.528 68.868 -0.512 0.000 0.874 96 T HN 0.181 nan 8.240 nan 0.000 0.455 97 M N 0.422 119.727 119.600 -0.491 0.000 2.279 97 M HA -0.014 4.465 4.480 -0.002 0.000 0.264 97 M C 2.383 178.533 176.300 -0.250 0.000 1.062 97 M CA 1.261 56.133 55.300 -0.714 0.000 1.099 97 M CB -0.292 31.873 32.600 -0.725 0.000 1.394 97 M HN 0.005 nan 8.290 nan 0.000 0.426 98 R N 0.756 121.166 120.500 -0.151 0.000 2.236 98 R HA 0.042 4.381 4.340 -0.002 0.000 0.208 98 R C 0.057 176.345 176.300 -0.019 0.000 1.036 98 R CA 0.568 56.638 56.100 -0.050 0.000 1.001 98 R CB 0.217 30.486 30.300 -0.052 0.000 0.896 98 R HN 0.213 nan 8.270 nan 0.000 0.464 99 K N 0.933 121.309 120.400 -0.040 0.000 2.258 99 K HA 0.157 4.476 4.320 -0.002 0.000 0.264 99 K C -2.379 174.233 176.600 0.020 0.000 1.007 99 K CA -1.774 54.509 56.287 -0.007 0.000 0.941 99 K CB 0.357 32.841 32.500 -0.026 0.000 0.966 99 K HN -0.108 nan 8.250 nan 0.000 0.480 100 P HA 0.098 nan 4.420 nan 0.000 0.271 100 P C -1.085 176.176 177.300 -0.064 0.000 1.218 100 P CA -0.224 62.850 63.100 -0.044 0.000 0.780 100 P CB 0.772 32.432 31.700 -0.067 0.000 0.901 101 R N 1.160 121.575 120.500 -0.142 0.000 2.756 101 R HA 0.571 4.910 4.340 -0.002 0.000 0.273 101 R C -1.052 175.118 176.300 -0.216 0.000 1.030 101 R CA -0.845 55.154 56.100 -0.168 0.000 0.887 101 R CB -0.354 29.847 30.300 -0.165 0.000 1.274 101 R HN 0.446 nan 8.270 nan 0.000 0.461 102 C N 0.153 119.309 119.300 -0.239 0.000 2.705 102 C HA 0.550 5.009 4.460 -0.002 0.000 0.365 102 C C 1.960 176.975 174.990 0.041 0.000 1.353 102 C CA 0.823 59.761 59.018 -0.133 0.000 2.339 102 C CB 0.205 27.902 27.740 -0.072 0.000 2.576 102 C HN 0.915 nan 8.230 nan 0.000 0.716 103 G N 1.788 110.691 108.800 0.170 0.000 2.595 103 G HA2 0.073 4.032 3.960 -0.002 0.000 0.213 103 G HA3 0.073 4.032 3.960 -0.002 0.000 0.213 103 G C 0.450 175.543 174.900 0.321 0.000 1.141 103 G CA 0.002 45.300 45.100 0.330 0.000 0.806 103 G HN 0.757 nan 8.290 nan 0.000 0.530 104 N N 1.531 120.324 118.700 0.155 0.000 2.416 104 N HA 0.300 5.039 4.740 -0.002 0.000 0.246 104 N C -2.337 173.175 175.510 0.003 0.000 1.260 104 N CA -1.002 51.989 53.050 -0.098 0.000 0.897 104 N CB 0.899 39.130 38.487 -0.426 0.000 1.110 104 N HN 0.068 nan 8.380 nan 0.000 0.439 105 P HA 0.229 nan 4.420 nan 0.000 0.279 105 P C -0.308 176.764 177.300 -0.380 0.000 1.282 105 P CA -0.170 62.849 63.100 -0.134 0.000 0.788 105 P CB 0.681 32.265 31.700 -0.193 0.000 1.139 106 D N -1.641 118.508 120.400 -0.417 0.000 2.449 106 D HA 0.083 4.722 4.640 -0.002 0.000 0.210 106 D C 0.309 176.479 176.300 -0.216 0.000 1.094 106 D CA 0.440 54.143 54.000 -0.495 0.000 0.846 106 D CB 0.231 40.324 40.800 -1.180 0.000 1.003 106 D HN 0.157 nan 8.370 nan 0.000 0.504 107 V N -1.568 118.238 119.914 -0.179 0.000 2.881 107 V HA 0.880 4.999 4.120 -0.002 0.000 0.316 107 V C 0.105 176.207 176.094 0.013 0.000 1.070 107 V CA -1.434 60.868 62.300 0.003 0.000 0.976 107 V CB 1.552 33.420 31.823 0.074 0.000 1.038 107 V HN -0.006 nan 8.190 nan 0.000 0.446 108 A N 1.925 124.792 122.820 0.078 0.000 2.351 108 A HA 0.459 4.778 4.320 -0.002 0.000 0.257 108 A C 0.489 178.138 177.584 0.109 0.000 1.087 108 A CA -0.379 51.709 52.037 0.085 0.000 0.798 108 A CB -0.471 18.587 19.000 0.096 0.000 1.033 108 A HN 1.078 nan 8.150 nan 0.000 0.488 109 N N 1.209 119.960 118.700 0.086 0.000 3.117 109 N HA 0.057 4.796 4.740 -0.002 0.000 0.323 109 N C -0.526 175.065 175.510 0.134 0.000 1.245 109 N CA 0.033 53.112 53.050 0.047 0.000 1.191 109 N CB -0.745 37.690 38.487 -0.086 0.000 1.451 109 N HN 0.556 nan 8.380 nan 0.000 0.555 110 Y N 0.494 120.807 120.300 0.021 0.000 3.054 110 Y HA -0.376 4.173 4.550 -0.002 0.000 0.210 110 Y C -0.188 175.767 175.900 0.093 0.000 1.212 110 Y CA 0.224 58.354 58.100 0.051 0.000 1.118 110 Y CB -1.768 36.718 38.460 0.043 0.000 1.292 110 Y HN 0.629 nan 8.280 nan 0.000 0.533 111 N N -0.152 118.587 118.700 0.065 0.000 2.371 111 N HA -0.211 4.528 4.740 -0.002 0.000 0.286 111 N C -0.849 174.784 175.510 0.204 0.000 1.438 111 N CA 0.878 53.947 53.050 0.032 0.000 0.640 111 N CB -1.249 37.138 38.487 -0.165 0.000 0.914 111 N HN 0.336 nan 8.380 nan 0.000 0.495 112 F N 5.447 125.442 119.950 0.074 0.000 2.604 112 F HA 0.155 4.681 4.527 -0.002 0.000 0.337 112 F C 1.170 177.047 175.800 0.128 0.000 1.294 112 F CA -0.437 57.632 58.000 0.115 0.000 1.066 112 F CB -0.571 38.451 39.000 0.036 0.000 1.391 112 F HN 0.420 nan 8.300 nan 0.000 0.652 113 F N 3.663 123.713 119.950 0.167 0.000 2.043 113 F HA -0.213 4.313 4.527 -0.002 0.000 0.297 113 F C 0.241 176.104 175.800 0.104 0.000 1.118 113 F CA 1.562 59.617 58.000 0.091 0.000 1.202 113 F CB -2.285 36.743 39.000 0.047 0.000 0.965 113 F HN 0.314 nan 8.300 nan 0.000 0.482 114 P HA -0.053 nan 4.420 nan 0.000 0.234 114 P C -0.463 176.858 177.300 0.035 0.000 1.167 114 P CA 0.946 64.180 63.100 0.223 0.000 0.763 114 P CB 0.150 32.004 31.700 0.257 0.000 0.835 115 R N -0.349 120.121 120.500 -0.051 0.000 2.725 115 R HA 0.680 5.019 4.340 -0.002 0.000 0.277 115 R C -0.399 175.713 176.300 -0.312 0.000 0.987 115 R CA -0.775 55.036 56.100 -0.483 0.000 0.901 115 R CB 1.756 31.049 30.300 -1.678 0.000 1.207 115 R HN -0.210 nan 8.270 nan 0.000 0.463 116 K N 1.511 121.713 120.400 -0.331 0.000 2.599 116 K HA 0.214 4.533 4.320 -0.002 0.000 0.300 116 K C -2.710 173.728 176.600 -0.271 0.000 1.437 116 K CA -0.945 55.196 56.287 -0.244 0.000 0.989 116 K CB 0.520 32.919 32.500 -0.168 0.000 1.423 116 K HN 0.421 nan 8.250 nan 0.000 0.507 117 P HA 0.136 nan 4.420 nan 0.000 0.269 117 P C -1.230 175.865 177.300 -0.342 0.000 1.217 117 P CA -0.189 62.699 63.100 -0.353 0.000 0.783 117 P CB 0.624 32.099 31.700 -0.376 0.000 0.898 118 K N 0.233 120.400 120.400 -0.388 0.000 2.587 118 K HA 0.306 4.625 4.320 -0.002 0.000 0.276 118 K C -1.805 174.634 176.600 -0.268 0.000 0.956 118 K CA -0.646 55.438 56.287 -0.338 0.000 0.857 118 K CB 1.089 33.426 32.500 -0.271 0.000 1.431 118 K HN 0.371 nan 8.250 nan 0.000 0.420 119 W N 3.925 125.271 121.300 0.075 0.000 2.283 119 W HA 0.120 4.778 4.660 -0.002 0.000 0.317 119 W C 0.577 177.133 176.519 0.062 0.000 1.042 119 W CA -0.573 56.840 57.345 0.113 0.000 1.348 119 W CB 0.924 30.498 29.460 0.191 0.000 1.216 119 W HN 0.621 nan 8.180 nan 0.000 0.404 120 D N 2.059 122.607 120.400 0.246 0.000 2.408 120 D HA -0.138 4.501 4.640 -0.002 0.000 0.248 120 D C -0.168 176.212 176.300 0.133 0.000 1.122 120 D CA 0.716 54.797 54.000 0.134 0.000 0.964 120 D CB -0.320 40.531 40.800 0.085 0.000 0.884 120 D HN 0.366 nan 8.370 nan 0.000 0.524 121 K N -2.049 118.458 120.400 0.179 0.000 2.536 121 K HA 0.482 4.801 4.320 -0.002 0.000 0.269 121 K C -0.401 176.256 176.600 0.095 0.000 0.965 121 K CA -0.906 55.440 56.287 0.098 0.000 0.860 121 K CB 0.636 33.158 32.500 0.036 0.000 1.423 121 K HN -0.357 nan 8.250 nan 0.000 0.438 122 N N 0.398 119.107 118.700 0.013 0.000 2.236 122 N HA 0.036 4.775 4.740 -0.002 0.000 0.196 122 N C -0.843 174.551 175.510 -0.193 0.000 1.114 122 N CA 0.116 53.137 53.050 -0.047 0.000 0.859 122 N CB 0.425 38.904 38.487 -0.013 0.000 0.982 122 N HN 0.521 nan 8.380 nan 0.000 0.493 123 Q N 0.858 120.547 119.800 -0.185 0.000 2.413 123 Q HA 0.413 4.752 4.340 -0.002 0.000 0.258 123 Q C -0.498 175.323 176.000 -0.299 0.000 1.037 123 Q CA -0.161 55.499 55.803 -0.239 0.000 0.764 123 Q CB 1.777 30.429 28.738 -0.144 0.000 1.217 123 Q HN 0.010 nan 8.270 nan 0.000 0.490 124 I N 1.280 121.583 120.570 -0.445 0.000 2.676 124 I HA 0.548 4.717 4.170 -0.002 0.000 0.309 124 I C 0.530 176.484 176.117 -0.273 0.000 0.990 124 I CA -0.770 60.249 61.300 -0.468 0.000 1.168 124 I CB 1.521 39.155 38.000 -0.611 0.000 1.343 124 I HN 0.546 nan 8.210 nan 0.000 0.482 125 T N 1.873 116.279 114.554 -0.246 0.000 2.861 125 T HA 0.709 5.058 4.350 -0.002 0.000 0.287 125 T C -0.769 173.861 174.700 -0.118 0.000 1.003 125 T CA -0.586 61.414 62.100 -0.166 0.000 0.977 125 T CB 1.653 70.424 68.868 -0.162 0.000 0.996 125 T HN 0.517 nan 8.240 nan 0.000 0.448 126 Y N 0.541 120.689 120.300 -0.253 0.000 2.659 126 Y HA 0.881 5.430 4.550 -0.002 0.000 0.333 126 Y C -0.337 175.478 175.900 -0.141 0.000 1.064 126 Y CA -1.786 56.186 58.100 -0.213 0.000 1.141 126 Y CB 1.644 39.926 38.460 -0.297 0.000 1.316 126 Y HN 0.985 nan 8.280 nan 0.000 0.509 127 R N 2.098 122.589 120.500 -0.015 0.000 2.522 127 R HA 0.400 4.739 4.340 -0.002 0.000 0.273 127 R C -1.946 174.330 176.300 -0.040 0.000 1.133 127 R CA -0.661 55.364 56.100 -0.125 0.000 0.969 127 R CB 1.227 31.455 30.300 -0.120 0.000 1.235 127 R HN 0.826 nan 8.270 nan 0.000 0.433 128 I N 7.159 127.682 120.570 -0.079 0.000 2.471 128 I HA -0.001 4.168 4.170 -0.002 0.000 0.294 128 I C 1.475 177.471 176.117 -0.202 0.000 1.123 128 I CA -0.051 61.161 61.300 -0.147 0.000 1.336 128 I CB -0.057 37.826 38.000 -0.196 0.000 1.430 128 I HN 0.703 nan 8.210 nan 0.000 0.533 129 I N 4.348 124.857 120.570 -0.102 0.000 2.439 129 I HA 0.051 4.220 4.170 -0.002 0.000 0.251 129 I C 1.277 177.362 176.117 -0.054 0.000 1.139 129 I CA 0.718 61.997 61.300 -0.035 0.000 1.438 129 I CB -0.635 37.395 38.000 0.051 0.000 1.085 129 I HN 0.647 nan 8.210 nan 0.000 0.427 130 G N -1.768 106.958 108.800 -0.125 0.000 2.660 130 G HA2 0.527 4.486 3.960 -0.002 0.000 0.290 130 G HA3 0.527 4.486 3.960 -0.002 0.000 0.290 130 G C -1.763 173.014 174.900 -0.205 0.000 1.432 130 G CA -0.370 44.688 45.100 -0.070 0.000 0.807 130 G HN -0.066 nan 8.290 nan 0.000 0.485 131 Y N -1.135 119.176 120.300 0.019 0.000 2.833 131 Y HA 0.812 5.361 4.550 -0.002 0.000 0.319 131 Y C 0.535 175.964 175.900 -0.785 0.000 1.254 131 Y CA -0.734 57.166 58.100 -0.333 0.000 1.138 131 Y CB 2.204 40.554 38.460 -0.182 0.000 1.352 131 Y HN 0.572 nan 8.280 nan 0.000 0.546 132 T N 1.253 115.356 114.554 -0.751 0.000 2.848 132 T HA 0.348 4.697 4.350 -0.002 0.000 0.285 132 T C -2.308 172.298 174.700 -0.158 0.000 0.995 132 T CA -2.337 59.453 62.100 -0.516 0.000 0.970 132 T CB 1.181 69.663 68.868 -0.643 0.000 0.976 132 T HN 0.262 nan 8.240 nan 0.000 0.441 133 P HA -0.038 nan 4.420 nan 0.000 0.219 133 P C 0.958 178.261 177.300 0.006 0.000 1.146 133 P CA 0.760 63.853 63.100 -0.013 0.000 0.808 133 P CB 0.195 31.889 31.700 -0.010 0.000 0.779 134 D N -0.929 119.492 120.400 0.035 0.000 2.158 134 D HA -0.109 4.530 4.640 -0.002 0.000 0.197 134 D C 0.593 176.926 176.300 0.055 0.000 0.995 134 D CA 1.224 55.261 54.000 0.062 0.000 0.846 134 D CB -0.224 40.655 40.800 0.132 0.000 0.941 134 D HN 0.157 nan 8.370 nan 0.000 0.456 135 L N 0.681 121.921 121.223 0.030 0.000 2.333 135 L HA 0.245 4.584 4.340 -0.002 0.000 0.269 135 L C -0.150 176.732 176.870 0.020 0.000 1.010 135 L CA -1.274 53.585 54.840 0.031 0.000 0.818 135 L CB 1.833 43.894 42.059 0.004 0.000 1.306 135 L HN -0.126 nan 8.230 nan 0.000 0.430 136 D N 1.091 121.523 120.400 0.055 0.000 2.344 136 D HA 0.274 4.913 4.640 -0.002 0.000 0.244 136 D C -2.119 174.174 176.300 -0.012 0.000 1.134 136 D CA -1.286 52.730 54.000 0.025 0.000 0.930 136 D CB 0.609 41.440 40.800 0.051 0.000 1.175 136 D HN 0.257 nan 8.370 nan 0.000 0.437 137 P HA -0.194 nan 4.420 nan 0.000 0.216 137 P C 0.898 178.215 177.300 0.027 0.000 1.153 137 P CA 1.398 64.403 63.100 -0.158 0.000 0.858 137 P CB 0.072 31.713 31.700 -0.099 0.000 0.789 138 E N -1.012 119.216 120.200 0.048 0.000 2.051 138 E HA -0.126 4.223 4.350 -0.002 0.000 0.192 138 E C 1.945 178.603 176.600 0.096 0.000 0.991 138 E CA 1.521 57.970 56.400 0.083 0.000 0.799 138 E CB -0.887 28.841 29.700 0.047 0.000 0.748 138 E HN 0.265 nan 8.360 nan 0.000 0.449 139 T N 1.540 116.151 114.554 0.095 0.000 2.652 139 T HA -0.162 4.187 4.350 -0.002 0.000 0.267 139 T C 2.218 176.933 174.700 0.026 0.000 1.039 139 T CA 1.616 63.779 62.100 0.106 0.000 1.153 139 T CB -0.433 68.524 68.868 0.148 0.000 0.863 139 T HN -0.031 nan 8.240 nan 0.000 0.428 140 V N 2.403 122.314 119.914 -0.005 0.000 2.219 140 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 140 V C 2.422 178.470 176.094 -0.077 0.000 1.053 140 V CA 2.114 64.330 62.300 -0.140 0.000 1.009 140 V CB -0.845 31.012 31.823 0.056 0.000 0.636 140 V HN 0.411 nan 8.190 nan 0.000 0.445 141 D N -0.145 120.379 120.400 0.206 0.000 2.157 141 D HA -0.259 4.380 4.640 -0.002 0.000 0.191 141 D C 1.928 178.389 176.300 0.267 0.000 1.004 141 D CA 2.140 56.345 54.000 0.343 0.000 0.854 141 D CB -0.453 40.544 40.800 0.328 0.000 0.936 141 D HN 0.666 nan 8.370 nan 0.000 0.446 142 D N -0.134 120.363 120.400 0.161 0.000 2.117 142 D HA -0.057 4.582 4.640 -0.002 0.000 0.198 142 D C 1.953 178.328 176.300 0.125 0.000 0.982 142 D CA 1.661 55.748 54.000 0.145 0.000 0.828 142 D CB -0.081 40.781 40.800 0.104 0.000 0.967 142 D HN 0.119 nan 8.370 nan 0.000 0.464 143 A N -0.131 122.700 122.820 0.018 0.000 1.851 143 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 143 A C 2.039 179.678 177.584 0.092 0.000 1.195 143 A CA 1.450 53.487 52.037 0.000 0.000 0.622 143 A CB -1.315 17.562 19.000 -0.205 0.000 0.831 143 A HN 0.331 nan 8.150 nan 0.000 0.444 144 F N 0.330 120.366 119.950 0.143 0.000 2.192 144 F HA -0.157 4.368 4.527 -0.002 0.000 0.301 144 F C 2.745 178.647 175.800 0.170 0.000 1.079 144 F CA 0.513 58.605 58.000 0.155 0.000 1.303 144 F CB -1.051 38.070 39.000 0.202 0.000 1.024 144 F HN 0.282 nan 8.300 nan 0.000 0.494 145 A N 0.320 123.377 122.820 0.395 0.000 1.855 145 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 145 A C 2.401 180.173 177.584 0.313 0.000 1.191 145 A CA 1.330 53.586 52.037 0.365 0.000 0.613 145 A CB -0.601 18.591 19.000 0.320 0.000 0.829 145 A HN 0.285 nan 8.150 nan 0.000 0.442 146 R N -0.364 120.305 120.500 0.282 0.000 2.096 146 R HA -0.063 4.276 4.340 -0.002 0.000 0.235 146 R C 2.432 178.995 176.300 0.439 0.000 1.127 146 R CA 1.093 57.376 56.100 0.304 0.000 0.968 146 R CB -0.504 29.903 30.300 0.179 0.000 0.861 146 R HN 0.511 nan 8.270 nan 0.000 0.440 147 A N 0.989 124.023 122.820 0.356 0.000 1.908 147 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 147 A C 1.861 179.488 177.584 0.072 0.000 1.181 147 A CA 1.292 53.347 52.037 0.031 0.000 0.627 147 A CB -0.566 18.388 19.000 -0.077 0.000 0.818 147 A HN 0.179 nan 8.150 nan 0.000 0.445 148 F N -0.162 119.858 119.950 0.116 0.000 2.146 148 F HA -0.132 4.394 4.527 -0.002 0.000 0.298 148 F C 2.608 178.459 175.800 0.084 0.000 1.096 148 F CA 1.555 59.443 58.000 -0.186 0.000 1.275 148 F CB -0.577 37.994 39.000 -0.716 0.000 1.008 148 F HN 0.349 nan 8.300 nan 0.000 0.480 149 Q N 0.503 120.501 119.800 0.331 0.000 2.135 149 Q HA -0.174 4.165 4.340 -0.002 0.000 0.204 149 Q C 2.274 178.408 176.000 0.223 0.000 0.981 149 Q CA 1.710 57.691 55.803 0.295 0.000 0.856 149 Q CB -0.219 28.659 28.738 0.234 0.000 0.902 149 Q HN 0.276 nan 8.270 nan 0.000 0.425 150 V N -0.077 119.908 119.914 0.118 0.000 2.277 150 V HA -0.311 3.808 4.120 -0.002 0.000 0.253 150 V C 1.594 177.600 176.094 -0.147 0.000 1.067 150 V CA 2.438 64.688 62.300 -0.084 0.000 1.047 150 V CB -0.720 30.883 31.823 -0.366 0.000 0.649 150 V HN 0.528 nan 8.190 nan 0.000 0.447 151 W N -1.306 120.135 121.300 0.235 0.000 2.640 151 W HA 0.094 4.753 4.660 -0.002 0.000 0.268 151 W C 2.793 179.451 176.519 0.231 0.000 1.263 151 W CA 0.647 58.129 57.345 0.228 0.000 1.344 151 W CB -0.362 29.257 29.460 0.265 0.000 1.093 151 W HN 0.039 nan 8.180 nan 0.000 0.603 152 S N 0.340 116.333 115.700 0.489 0.000 2.447 152 S HA -0.155 4.314 4.470 -0.002 0.000 0.233 152 S C 1.341 176.065 174.600 0.207 0.000 1.006 152 S CA 1.530 59.929 58.200 0.331 0.000 0.957 152 S CB -0.344 63.076 63.200 0.366 0.000 0.773 152 S HN 0.092 nan 8.310 nan 0.000 0.507 153 D N 0.725 121.239 120.400 0.189 0.000 2.224 153 D HA -0.032 4.607 4.640 -0.002 0.000 0.205 153 D C 1.602 177.973 176.300 0.119 0.000 0.965 153 D CA 1.276 55.354 54.000 0.130 0.000 0.852 153 D CB 0.053 40.915 40.800 0.103 0.000 0.947 153 D HN 0.530 nan 8.370 nan 0.000 0.494 154 V N -2.371 117.634 119.914 0.153 0.000 3.380 154 V HA 0.322 4.441 4.120 -0.002 0.000 0.307 154 V C 0.464 176.655 176.094 0.161 0.000 1.434 154 V CA 0.222 62.609 62.300 0.145 0.000 1.075 154 V CB 0.073 31.989 31.823 0.155 0.000 0.954 154 V HN 0.076 nan 8.190 nan 0.000 0.444 155 T N -3.716 110.932 114.554 0.157 0.000 2.838 155 T HA 0.642 4.991 4.350 -0.002 0.000 0.292 155 T C -2.620 172.126 174.700 0.075 0.000 1.113 155 T CA -1.255 60.923 62.100 0.131 0.000 1.008 155 T CB 1.808 70.751 68.868 0.125 0.000 1.259 155 T HN -0.032 nan 8.240 nan 0.000 0.520 156 P HA 0.216 nan 4.420 nan 0.000 0.225 156 P C 0.411 177.676 177.300 -0.059 0.000 1.156 156 P CA 0.162 63.274 63.100 0.020 0.000 0.787 156 P CB -0.169 31.559 31.700 0.046 0.000 0.802 157 L N 0.867 122.013 121.223 -0.129 0.000 2.615 157 L HA -0.068 4.271 4.340 -0.002 0.000 0.284 157 L C 0.931 177.573 176.870 -0.381 0.000 1.237 157 L CA 0.729 55.355 54.840 -0.357 0.000 0.905 157 L CB -0.023 41.733 42.059 -0.505 0.000 1.149 157 L HN -0.002 nan 8.230 nan 0.000 0.499 158 R N 4.013 124.196 120.500 -0.527 0.000 2.513 158 R HA 0.499 4.838 4.340 -0.002 0.000 0.301 158 R C -1.108 174.845 176.300 -0.579 0.000 0.968 158 R CA -0.689 55.190 56.100 -0.368 0.000 0.872 158 R CB 1.715 31.909 30.300 -0.177 0.000 1.177 158 R HN 0.241 nan 8.270 nan 0.000 0.444 159 F N 0.563 120.446 119.950 -0.112 0.000 2.483 159 F HA 0.514 5.040 4.527 -0.002 0.000 0.329 159 F C 0.599 176.339 175.800 -0.099 0.000 1.064 159 F CA -0.427 57.445 58.000 -0.214 0.000 0.986 159 F CB 1.954 40.671 39.000 -0.472 0.000 1.218 159 F HN 0.444 nan 8.300 nan 0.000 0.484 160 S N 1.024 116.776 115.700 0.086 0.000 2.652 160 S HA 0.418 4.887 4.470 -0.002 0.000 0.273 160 S C -1.071 173.350 174.600 -0.298 0.000 1.172 160 S CA -1.114 57.062 58.200 -0.039 0.000 1.009 160 S CB 1.401 64.562 63.200 -0.064 0.000 1.094 160 S HN 0.768 nan 8.310 nan 0.000 0.471 161 R N 3.003 123.206 120.500 -0.495 0.000 2.491 161 R HA 0.603 4.942 4.340 -0.002 0.000 0.283 161 R C -0.037 176.057 176.300 -0.342 0.000 1.072 161 R CA -0.412 55.188 56.100 -0.834 0.000 1.048 161 R CB 0.281 30.164 30.300 -0.695 0.000 0.983 161 R HN 0.856 nan 8.270 nan 0.000 0.450 162 I N 0.443 120.812 120.570 -0.335 0.000 2.892 162 I HA 0.362 4.531 4.170 -0.002 0.000 0.306 162 I C -0.801 175.253 176.117 -0.105 0.000 1.078 162 I CA -0.996 60.256 61.300 -0.080 0.000 1.032 162 I CB 2.376 40.328 38.000 -0.081 0.000 1.229 162 I HN 0.712 nan 8.210 nan 0.000 0.435 163 H N 0.661 119.699 119.070 -0.052 0.000 2.827 163 H HA 0.413 4.968 4.556 -0.002 0.000 0.269 163 H C -0.969 174.361 175.328 0.003 0.000 1.031 163 H CA -0.177 55.864 56.048 -0.012 0.000 1.202 163 H CB 0.423 30.196 29.762 0.018 0.000 1.511 163 H HN 0.540 nan 8.280 nan 0.000 0.517 164 D N 0.007 120.465 120.400 0.097 0.000 2.738 164 D HA 0.437 5.076 4.640 -0.002 0.000 0.237 164 D C 0.662 176.982 176.300 0.033 0.000 1.123 164 D CA 0.198 54.237 54.000 0.065 0.000 0.856 164 D CB 2.903 43.740 40.800 0.063 0.000 1.552 164 D HN 0.373 nan 8.370 nan 0.000 0.480 165 G N 1.648 110.467 108.800 0.033 0.000 2.752 165 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.234 165 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.234 165 G C 0.010 174.919 174.900 0.016 0.000 1.367 165 G CA -0.332 44.783 45.100 0.024 0.000 0.879 165 G HN 0.576 nan 8.290 nan 0.000 0.563 166 E N 0.043 120.253 120.200 0.016 0.000 2.442 166 E HA 0.540 4.889 4.350 -0.002 0.000 0.262 166 E C 0.657 177.256 176.600 -0.002 0.000 1.004 166 E CA 1.068 57.477 56.400 0.015 0.000 0.928 166 E CB 0.584 30.296 29.700 0.020 0.000 0.937 166 E HN 1.477 nan 8.360 nan 0.000 0.446 167 A N 3.712 126.531 122.820 -0.003 0.000 2.386 167 A HA 0.395 4.714 4.320 -0.002 0.000 0.308 167 A C 0.347 177.916 177.584 -0.026 0.000 1.128 167 A CA -0.522 51.495 52.037 -0.033 0.000 0.789 167 A CB 1.011 19.986 19.000 -0.043 0.000 1.325 167 A HN 0.695 nan 8.150 nan 0.000 0.437 168 D N 0.013 120.355 120.400 -0.096 0.000 2.077 168 D HA -0.029 4.610 4.640 -0.002 0.000 0.196 168 D C 0.260 176.546 176.300 -0.024 0.000 0.986 168 D CA 1.766 55.669 54.000 -0.162 0.000 0.829 168 D CB 0.014 40.499 40.800 -0.525 0.000 0.983 168 D HN 0.491 nan 8.370 nan 0.000 0.453 169 I N 1.904 122.459 120.570 -0.025 0.000 2.328 169 I HA 0.123 4.291 4.170 -0.002 0.000 0.287 169 I C -0.128 176.055 176.117 0.110 0.000 1.012 169 I CA -0.279 61.082 61.300 0.101 0.000 1.195 169 I CB 1.280 39.343 38.000 0.105 0.000 1.350 169 I HN -0.245 nan 8.210 nan 0.000 0.464 170 M N 7.676 127.352 119.600 0.126 0.000 2.069 170 M HA 0.445 4.924 4.480 -0.002 0.000 0.349 170 M C -0.250 176.144 176.300 0.156 0.000 1.194 170 M CA -0.308 55.065 55.300 0.122 0.000 1.081 170 M CB 0.687 33.362 32.600 0.125 0.000 1.500 170 M HN 0.398 nan 8.290 nan 0.000 0.438 171 I N 3.142 123.770 120.570 0.097 0.000 2.519 171 I HA 0.301 4.470 4.170 -0.002 0.000 0.287 171 I C 0.335 176.512 176.117 0.100 0.000 1.047 171 I CA -0.057 61.277 61.300 0.056 0.000 1.381 171 I CB 0.745 38.593 38.000 -0.253 0.000 1.417 171 I HN 0.741 nan 8.210 nan 0.000 0.540 172 N N 3.506 122.318 118.700 0.186 0.000 3.043 172 N HA 0.418 5.157 4.740 -0.002 0.000 0.243 172 N C -1.814 173.805 175.510 0.182 0.000 1.347 172 N CA -0.635 52.546 53.050 0.218 0.000 0.896 172 N CB 1.528 40.135 38.487 0.200 0.000 1.501 172 N HN 0.227 nan 8.380 nan 0.000 0.504 173 F N 0.595 120.643 119.950 0.163 0.000 2.443 173 F HA 0.732 5.258 4.527 -0.002 0.000 0.335 173 F C 1.039 176.942 175.800 0.172 0.000 1.104 173 F CA -0.067 58.047 58.000 0.190 0.000 1.013 173 F CB 2.042 41.124 39.000 0.136 0.000 1.136 173 F HN 0.476 nan 8.300 nan 0.000 0.470 174 G N 2.155 111.156 108.800 0.335 0.000 2.684 174 G HA2 0.694 4.653 3.960 -0.002 0.000 0.290 174 G HA3 0.694 4.653 3.960 -0.002 0.000 0.290 174 G C -1.880 173.259 174.900 0.398 0.000 1.425 174 G CA -1.182 44.086 45.100 0.279 0.000 0.822 174 G HN 0.645 nan 8.290 nan 0.000 0.482 175 R N -1.146 119.608 120.500 0.423 0.000 2.803 175 R HA 0.665 5.004 4.340 -0.002 0.000 0.276 175 R C 0.133 176.805 176.300 0.621 0.000 0.978 175 R CA -0.735 55.659 56.100 0.489 0.000 0.939 175 R CB 1.283 31.847 30.300 0.439 0.000 1.179 175 R HN 0.694 nan 8.270 nan 0.000 0.472 176 W N 0.033 121.526 121.300 0.322 0.000 2.057 176 W HA -0.365 4.294 4.660 -0.002 0.000 0.288 176 W C 0.579 177.204 176.519 0.177 0.000 1.202 176 W CA 1.569 59.045 57.345 0.219 0.000 1.131 176 W CB -1.172 28.365 29.460 0.129 0.000 0.884 176 W HN 0.554 nan 8.180 nan 0.000 0.540 177 E N 2.214 122.673 120.200 0.431 0.000 2.194 177 E HA 0.091 4.440 4.350 -0.002 0.000 0.284 177 E C 0.645 177.327 176.600 0.136 0.000 1.035 177 E CA 0.122 56.599 56.400 0.129 0.000 0.836 177 E CB -0.108 29.609 29.700 0.028 0.000 1.070 177 E HN 0.493 nan 8.360 nan 0.000 0.401 178 H N 2.713 121.795 119.070 0.019 0.000 2.767 178 H HA 0.359 4.914 4.556 -0.002 0.000 0.260 178 H C 0.593 175.918 175.328 -0.005 0.000 1.172 178 H CA 0.046 56.108 56.048 0.023 0.000 1.048 178 H CB 0.485 30.255 29.762 0.012 0.000 1.697 178 H HN 0.552 nan 8.280 nan 0.000 0.606 179 G N 2.341 111.003 108.800 -0.230 0.000 2.186 179 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.130 179 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.130 179 G C -0.243 174.571 174.900 -0.143 0.000 1.031 179 G CA 0.116 45.138 45.100 -0.131 0.000 0.697 179 G HN 0.564 nan 8.290 nan 0.000 0.494 180 D N -2.009 118.253 120.400 -0.231 0.000 2.672 180 D HA 0.323 4.962 4.640 -0.002 0.000 0.321 180 D C 1.462 177.622 176.300 -0.233 0.000 1.496 180 D CA 0.890 54.833 54.000 -0.096 0.000 0.901 180 D CB -0.649 40.263 40.800 0.186 0.000 1.441 180 D HN 1.538 nan 8.370 nan 0.000 0.423 181 G N 0.454 109.072 108.800 -0.305 0.000 2.180 181 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.263 181 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.263 181 G C -0.406 174.202 174.900 -0.486 0.000 0.989 181 G CA 0.700 45.569 45.100 -0.386 0.000 0.692 181 G HN 0.400 nan 8.290 nan 0.000 0.526 182 Y N 1.076 121.335 120.300 -0.068 0.000 2.747 182 Y HA 0.378 4.927 4.550 -0.002 0.000 0.362 182 Y C -1.504 174.332 175.900 -0.107 0.000 1.026 182 Y CA -2.457 55.629 58.100 -0.023 0.000 1.135 182 Y CB 0.956 39.475 38.460 0.098 0.000 1.175 182 Y HN 0.117 nan 8.280 nan 0.000 0.643 183 P HA 0.049 nan 4.420 nan 0.000 0.272 183 P C -0.278 177.028 177.300 0.010 0.000 1.254 183 P CA 0.211 63.314 63.100 0.006 0.000 0.795 183 P CB 1.288 33.053 31.700 0.108 0.000 1.022 184 F N 0.024 120.094 119.950 0.200 0.000 2.476 184 F HA 0.273 4.799 4.527 -0.002 0.000 0.358 184 F C 1.459 177.199 175.800 -0.100 0.000 1.091 184 F CA -0.150 57.862 58.000 0.020 0.000 1.131 184 F CB -0.187 38.794 39.000 -0.031 0.000 1.653 184 F HN 0.314 nan 8.300 nan 0.000 0.518 185 D N -1.777 118.603 120.400 -0.032 0.000 2.523 185 D HA 0.371 5.010 4.640 -0.002 0.000 0.269 185 D C 0.476 176.522 176.300 -0.423 0.000 1.374 185 D CA 0.585 54.434 54.000 -0.251 0.000 0.820 185 D CB 0.296 41.050 40.800 -0.076 0.000 1.211 185 D HN 0.801 nan 8.370 nan 0.000 0.502 186 G N 0.672 109.198 108.800 -0.458 0.000 2.498 186 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.651 186 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.651 186 G C -0.999 173.775 174.900 -0.210 0.000 1.284 186 G CA -0.940 43.943 45.100 -0.362 0.000 0.950 186 G HN 0.208 nan 8.290 nan 0.000 0.511 187 K N 1.242 121.555 120.400 -0.145 0.000 2.451 187 K HA 0.298 4.617 4.320 -0.002 0.000 0.280 187 K C 0.594 177.128 176.600 -0.109 0.000 1.020 187 K CA 1.026 57.238 56.287 -0.125 0.000 1.008 187 K CB 0.013 32.453 32.500 -0.100 0.000 0.917 187 K HN 0.691 nan 8.250 nan 0.000 0.478 188 D N 0.590 120.930 120.400 -0.100 0.000 4.160 188 D HA -0.232 4.407 4.640 -0.002 0.000 0.291 188 D C 0.738 176.972 176.300 -0.111 0.000 2.226 188 D CA 1.367 55.323 54.000 -0.074 0.000 1.157 188 D CB -0.874 39.927 40.800 0.003 0.000 1.020 188 D HN 0.818 nan 8.370 nan 0.000 1.219 189 G N -0.772 107.989 108.800 -0.066 0.000 2.536 189 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.280 189 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.280 189 G C 0.081 174.946 174.900 -0.059 0.000 1.152 189 G CA 0.396 45.485 45.100 -0.018 0.000 0.970 189 G HN 0.781 nan 8.290 nan 0.000 0.549 190 L N 1.610 122.821 121.223 -0.021 0.000 2.397 190 L HA 0.450 4.789 4.340 -0.002 0.000 0.271 190 L C 1.622 178.311 176.870 -0.302 0.000 1.148 190 L CA -0.382 54.431 54.840 -0.045 0.000 0.825 190 L CB 0.795 42.939 42.059 0.142 0.000 1.117 190 L HN 0.524 nan 8.230 nan 0.000 0.456 191 L N 1.948 122.955 121.223 -0.360 0.000 2.445 191 L HA 0.467 4.806 4.340 -0.002 0.000 0.207 191 L C 0.685 177.305 176.870 -0.417 0.000 1.053 191 L CA 0.348 54.920 54.840 -0.445 0.000 0.841 191 L CB 0.212 41.967 42.059 -0.506 0.000 1.074 191 L HN 0.812 nan 8.230 nan 0.000 0.479 192 A N -0.877 121.738 122.820 -0.343 0.000 2.467 192 A HA 0.643 4.962 4.320 -0.002 0.000 0.301 192 A C -1.643 175.897 177.584 -0.073 0.000 1.126 192 A CA -0.444 51.394 52.037 -0.332 0.000 0.632 192 A CB 1.068 19.760 19.000 -0.514 0.000 1.331 192 A HN 0.409 nan 8.150 nan 0.000 0.482 193 H N -2.318 116.661 119.070 -0.151 0.000 2.987 193 H HA 0.808 5.363 4.556 -0.002 0.000 0.316 193 H C -0.834 174.287 175.328 -0.345 0.000 1.380 193 H CA -0.735 55.200 56.048 -0.187 0.000 1.160 193 H CB 1.327 30.978 29.762 -0.185 0.000 1.865 193 H HN 1.801 nan 8.280 nan 0.000 0.521 194 A N 1.416 124.036 122.820 -0.333 0.000 2.572 194 A HA 0.576 4.895 4.320 -0.002 0.000 0.295 194 A C -1.661 175.578 177.584 -0.574 0.000 1.072 194 A CA -0.811 50.952 52.037 -0.456 0.000 0.691 194 A CB 1.283 20.214 19.000 -0.114 0.000 1.291 194 A HN 0.414 nan 8.150 nan 0.000 0.404 195 F N 1.285 121.057 119.950 -0.297 0.000 2.410 195 F HA 0.536 5.062 4.527 -0.002 0.000 0.334 195 F C 1.308 177.024 175.800 -0.139 0.000 1.134 195 F CA 0.626 58.490 58.000 -0.227 0.000 1.227 195 F CB 0.967 39.860 39.000 -0.178 0.000 1.194 195 F HN 0.776 nan 8.300 nan 0.000 0.571 196 A N 2.770 125.589 122.820 -0.002 0.000 2.409 196 A HA 0.380 4.699 4.320 -0.002 0.000 0.246 196 A C -2.389 175.070 177.584 -0.209 0.000 1.099 196 A CA -1.288 50.682 52.037 -0.111 0.000 0.789 196 A CB -0.684 18.211 19.000 -0.175 0.000 1.053 196 A HN 0.481 nan 8.150 nan 0.000 0.503 197 P HA 0.425 nan 4.420 nan 0.000 0.266 197 P C 0.394 177.279 177.300 -0.691 0.000 1.195 197 P CA 1.223 63.626 63.100 -1.161 0.000 0.768 197 P CB 0.709 31.387 31.700 -1.703 0.000 0.838 198 G N 0.695 109.173 108.800 -0.537 0.000 2.343 198 G HA2 0.352 4.311 3.960 -0.002 0.000 0.289 198 G HA3 0.352 4.311 3.960 -0.002 0.000 0.289 198 G C -0.880 174.045 174.900 0.042 0.000 1.295 198 G CA -0.432 44.563 45.100 -0.174 0.000 0.869 198 G HN 0.543 nan 8.290 nan 0.000 0.522 199 T N -1.317 113.257 114.554 0.033 0.000 2.849 199 T HA 0.761 5.110 4.350 -0.002 0.000 0.276 199 T C 1.607 176.320 174.700 0.021 0.000 0.971 199 T CA 0.863 62.999 62.100 0.060 0.000 0.949 199 T CB 0.987 69.879 68.868 0.040 0.000 1.093 199 T HN 2.675 nan 8.240 nan 0.000 0.545 200 G N 0.208 109.017 108.800 0.016 0.000 2.574 200 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.301 200 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.301 200 G C 0.997 175.871 174.900 -0.044 0.000 1.166 200 G CA 1.522 46.609 45.100 -0.022 0.000 0.971 200 G HN 1.969 nan 8.290 nan 0.000 0.542 201 V N 0.880 120.703 119.914 -0.152 0.000 3.633 201 V HA 0.618 4.737 4.120 -0.002 0.000 0.283 201 V C 1.498 177.487 176.094 -0.175 0.000 1.305 201 V CA 1.049 63.197 62.300 -0.253 0.000 1.153 201 V CB -0.292 31.143 31.823 -0.646 0.000 0.950 201 V HN 1.986 nan 8.190 nan 0.000 0.432 202 G N 0.555 109.330 108.800 -0.043 0.000 2.192 202 G HA2 0.409 4.367 3.960 -0.002 0.000 0.258 202 G HA3 0.409 4.367 3.960 -0.002 0.000 0.258 202 G C 1.208 176.255 174.900 0.245 0.000 1.185 202 G CA 0.534 45.668 45.100 0.057 0.000 0.976 202 G HN 1.656 nan 8.290 nan 0.000 0.446 203 G N 2.554 111.517 108.800 0.272 0.000 2.241 203 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.244 203 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.244 203 G C 0.297 175.378 174.900 0.302 0.000 0.998 203 G CA 0.226 45.584 45.100 0.431 0.000 0.621 203 G HN 0.801 nan 8.290 nan 0.000 0.519 204 D N 1.531 122.071 120.400 0.234 0.000 2.533 204 D HA 0.458 5.096 4.640 -0.002 0.000 0.236 204 D C 0.386 176.665 176.300 -0.034 0.000 1.137 204 D CA 0.903 54.978 54.000 0.126 0.000 0.867 204 D CB 1.015 41.872 40.800 0.096 0.000 1.170 204 D HN 0.251 nan 8.370 nan 0.000 0.474 205 S N 1.795 117.481 115.700 -0.022 0.000 2.449 205 S HA 0.396 4.865 4.470 -0.002 0.000 0.310 205 S C -0.545 173.997 174.600 -0.096 0.000 1.096 205 S CA -0.729 57.401 58.200 -0.116 0.000 1.095 205 S CB 0.837 64.125 63.200 0.146 0.000 1.007 205 S HN 0.366 nan 8.310 nan 0.000 0.474 206 H N 1.317 120.347 119.070 -0.067 0.000 2.547 206 H HA 0.456 5.011 4.556 -0.002 0.000 0.342 206 H C -1.312 173.846 175.328 -0.283 0.000 1.048 206 H CA -0.741 55.324 56.048 0.029 0.000 1.204 206 H CB 1.088 31.083 29.762 0.387 0.000 1.493 206 H HN 0.433 nan 8.280 nan 0.000 0.511 207 F N 1.073 120.934 119.950 -0.148 0.000 2.443 207 F HA 0.108 4.634 4.527 -0.002 0.000 0.335 207 F C 0.569 176.264 175.800 -0.174 0.000 1.104 207 F CA -1.023 56.761 58.000 -0.359 0.000 1.013 207 F CB 1.034 39.425 39.000 -1.015 0.000 1.136 207 F HN 0.516 nan 8.300 nan 0.000 0.470 208 D N 2.112 122.362 120.400 -0.250 0.000 2.412 208 D HA -0.078 4.561 4.640 -0.002 0.000 0.257 208 D C 0.595 177.112 176.300 0.361 0.000 1.217 208 D CA 0.406 54.169 54.000 -0.396 0.000 0.897 208 D CB 0.627 40.893 40.800 -0.891 0.000 1.132 208 D HN 0.624 nan 8.370 nan 0.000 0.493 209 D N 2.308 122.951 120.400 0.404 0.000 2.352 209 D HA -0.067 4.572 4.640 -0.002 0.000 0.232 209 D C 0.148 176.627 176.300 0.299 0.000 1.055 209 D CA 0.389 54.685 54.000 0.493 0.000 0.891 209 D CB 0.281 41.326 40.800 0.408 0.000 0.897 209 D HN 0.287 nan 8.370 nan 0.000 0.529 210 D N 0.166 120.653 120.400 0.145 0.000 2.388 210 D HA 0.046 4.685 4.640 -0.002 0.000 0.221 210 D C -0.055 176.184 176.300 -0.102 0.000 1.133 210 D CA 0.091 54.101 54.000 0.017 0.000 0.831 210 D CB 0.430 41.203 40.800 -0.045 0.000 0.962 210 D HN 0.246 nan 8.370 nan 0.000 0.502 211 E N 0.678 120.758 120.200 -0.200 0.000 2.222 211 E HA 0.212 4.561 4.350 -0.002 0.000 0.272 211 E C 0.046 176.307 176.600 -0.566 0.000 0.982 211 E CA -0.713 55.371 56.400 -0.527 0.000 0.842 211 E CB 2.080 31.123 29.700 -1.094 0.000 1.144 211 E HN -0.001 nan 8.360 nan 0.000 0.397 212 L N 3.516 124.450 121.223 -0.481 0.000 2.375 212 L HA 0.189 4.528 4.340 -0.002 0.000 0.276 212 L C -0.781 175.886 176.870 -0.339 0.000 1.162 212 L CA -0.242 54.403 54.840 -0.325 0.000 0.991 212 L CB -0.508 41.389 42.059 -0.269 0.000 1.315 212 L HN 0.465 nan 8.230 nan 0.000 0.431 213 W N 4.949 126.243 121.300 -0.010 0.000 2.469 213 W HA 0.182 4.841 4.660 -0.002 0.000 0.321 213 W C 1.100 177.587 176.519 -0.053 0.000 1.415 213 W CA -0.176 57.169 57.345 -0.000 0.000 1.308 213 W CB 0.707 30.201 29.460 0.056 0.000 1.368 213 W HN 0.541 nan 8.180 nan 0.000 0.546 214 T N -0.640 114.020 114.554 0.177 0.000 2.565 214 T HA 0.480 4.829 4.350 -0.002 0.000 0.266 214 T C -0.006 174.717 174.700 0.037 0.000 0.905 214 T CA -0.831 61.291 62.100 0.036 0.000 1.122 214 T CB 0.848 69.674 68.868 -0.071 0.000 1.437 214 T HN 0.310 nan 8.240 nan 0.000 0.506 215 L N 0.417 121.610 121.223 -0.049 0.000 2.769 215 L HA 0.481 4.819 4.340 -0.002 0.000 0.240 215 L C 1.765 178.601 176.870 -0.057 0.000 1.163 215 L CA 0.414 55.240 54.840 -0.024 0.000 0.962 215 L CB -0.028 41.984 42.059 -0.077 0.000 1.258 215 L HN 1.203 nan 8.230 nan 0.000 0.513 216 G N 0.312 109.005 108.800 -0.179 0.000 2.278 216 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.210 216 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.210 216 G C 0.328 174.773 174.900 -0.757 0.000 1.000 216 G CA -0.375 44.407 45.100 -0.530 0.000 0.635 216 G HN 0.426 nan 8.290 nan 0.000 0.495 217 E N 0.929 120.872 120.200 -0.427 0.000 3.659 217 E HA 0.499 4.847 4.350 -0.002 0.000 0.217 217 E C 0.680 177.206 176.600 -0.124 0.000 1.141 217 E CA 0.037 56.279 56.400 -0.264 0.000 1.340 217 E CB 0.748 30.372 29.700 -0.126 0.000 1.295 217 E HN 1.519 nan 8.360 nan 0.000 0.434 218 G N 1.690 110.407 108.800 -0.140 0.000 2.707 218 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.686 218 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.686 218 G C -0.396 174.482 174.900 -0.037 0.000 1.315 218 G CA -0.924 44.132 45.100 -0.074 0.000 0.832 218 G HN 0.387 nan 8.290 nan 0.000 0.573 219 Q N -1.038 118.756 119.800 -0.010 0.000 2.310 219 Q HA 0.309 4.648 4.340 -0.002 0.000 0.315 219 Q C -0.015 176.065 176.000 0.133 0.000 1.081 219 Q CA 0.224 56.048 55.803 0.035 0.000 0.981 219 Q CB 0.410 29.147 28.738 -0.000 0.000 1.184 219 Q HN 0.747 nan 8.270 nan 0.000 0.389 220 V N 5.721 125.667 119.914 0.055 0.000 2.378 220 V HA 0.430 4.549 4.120 -0.002 0.000 0.288 220 V C -0.689 175.452 176.094 0.079 0.000 1.016 220 V CA -0.547 61.741 62.300 -0.019 0.000 0.840 220 V CB 1.578 33.266 31.823 -0.225 0.000 0.994 220 V HN 0.602 nan 8.190 nan 0.000 0.431 221 V N 6.570 126.583 119.914 0.164 0.000 2.577 221 V HA 0.669 4.788 4.120 -0.002 0.000 0.303 221 V C -0.409 175.847 176.094 0.269 0.000 1.042 221 V CA -0.795 61.632 62.300 0.213 0.000 0.872 221 V CB 1.778 33.744 31.823 0.239 0.000 0.998 221 V HN 0.926 nan 8.190 nan 0.000 0.423 222 R N 5.264 125.922 120.500 0.263 0.000 2.202 222 R HA 0.645 4.984 4.340 -0.002 0.000 0.334 222 R C -0.831 175.495 176.300 0.043 0.000 1.036 222 R CA -0.398 55.788 56.100 0.143 0.000 0.878 222 R CB 1.442 31.771 30.300 0.047 0.000 1.067 222 R HN 0.744 nan 8.270 nan 0.000 0.457 223 V N 4.799 124.701 119.914 -0.020 0.000 2.843 223 V HA 0.065 4.184 4.120 -0.002 0.000 0.305 223 V C 0.266 176.298 176.094 -0.104 0.000 1.065 223 V CA 0.355 62.632 62.300 -0.039 0.000 1.116 223 V CB 1.130 32.898 31.823 -0.092 0.000 0.968 223 V HN 0.661 nan 8.190 nan 0.000 0.487 224 K N 3.960 124.301 120.400 -0.098 0.000 2.323 224 K HA 0.481 4.800 4.320 -0.002 0.000 0.259 224 K C -0.662 175.805 176.600 -0.221 0.000 0.947 224 K CA -0.460 55.619 56.287 -0.345 0.000 0.819 224 K CB 1.329 33.575 32.500 -0.423 0.000 1.109 224 K HN 0.589 nan 8.250 nan 0.000 0.429 225 Y N 0.238 120.518 120.300 -0.032 0.000 2.930 225 Y HA -0.255 4.294 4.550 -0.002 0.000 0.460 225 Y C 1.166 177.026 175.900 -0.066 0.000 1.220 225 Y CA 1.289 59.377 58.100 -0.020 0.000 2.375 225 Y CB -1.688 36.774 38.460 0.002 0.000 1.258 225 Y HN 0.917 nan 8.280 nan 0.000 0.628 226 G N -0.075 108.792 108.800 0.112 0.000 2.725 226 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.220 226 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.220 226 G C 0.120 174.785 174.900 -0.393 0.000 1.357 226 G CA 0.158 45.007 45.100 -0.418 0.000 0.866 226 G HN 1.735 nan 8.290 nan 0.000 0.548 227 N N -0.259 118.076 118.700 -0.607 0.000 2.383 227 N HA 0.453 5.192 4.740 -0.002 0.000 0.192 227 N C 1.002 176.380 175.510 -0.219 0.000 1.141 227 N CA 1.496 54.378 53.050 -0.281 0.000 0.851 227 N CB 0.513 38.899 38.487 -0.169 0.000 0.976 227 N HN 1.693 nan 8.380 nan 0.000 0.465 228 A N -0.155 122.503 122.820 -0.271 0.000 2.585 228 A HA 0.193 4.512 4.320 -0.002 0.000 0.281 228 A C -0.467 177.014 177.584 -0.173 0.000 0.945 228 A CA -0.609 51.318 52.037 -0.184 0.000 1.031 228 A CB -0.609 18.289 19.000 -0.169 0.000 1.221 228 A HN 0.277 nan 8.150 nan 0.000 0.496 229 D N -0.171 120.136 120.400 -0.155 0.000 2.571 229 D HA 0.298 4.936 4.640 -0.002 0.000 0.231 229 D C 1.559 177.768 176.300 -0.152 0.000 1.133 229 D CA 2.415 56.327 54.000 -0.148 0.000 0.862 229 D CB 0.294 41.038 40.800 -0.092 0.000 1.179 229 D HN 0.880 nan 8.370 nan 0.000 0.474 230 G N 2.391 111.082 108.800 -0.180 0.000 2.245 230 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.264 230 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.264 230 G C 0.224 174.956 174.900 -0.280 0.000 0.985 230 G CA 0.436 45.411 45.100 -0.208 0.000 0.625 230 G HN 0.602 nan 8.290 nan 0.000 0.536 231 E N -0.219 119.843 120.200 -0.228 0.000 2.349 231 E HA 0.523 4.872 4.350 -0.002 0.000 0.262 231 E C -0.248 176.226 176.600 -0.210 0.000 1.088 231 E CA -0.529 55.730 56.400 -0.235 0.000 0.899 231 E CB 0.494 30.114 29.700 -0.135 0.000 1.044 231 E HN 0.299 nan 8.360 nan 0.000 0.420 232 Y N -0.274 119.977 120.300 -0.081 0.000 2.320 232 Y HA 0.112 4.661 4.550 -0.002 0.000 0.324 232 Y C 0.732 176.526 175.900 -0.177 0.000 1.190 232 Y CA -0.707 57.335 58.100 -0.096 0.000 1.215 232 Y CB 0.781 39.200 38.460 -0.068 0.000 1.221 232 Y HN 0.387 nan 8.280 nan 0.000 0.486 233 c N 2.725 121.280 118.600 -0.075 0.000 2.679 233 c HA 0.144 4.713 4.570 -0.002 0.000 0.417 233 c C 0.540 174.304 174.090 -0.543 0.000 1.302 233 c CA -0.484 55.591 56.329 -0.423 0.000 1.973 233 c CB -0.493 41.641 42.510 -0.628 0.000 2.715 233 c HN 0.667 nan 8.230 nan 0.000 0.628 234 K N 2.069 122.145 120.400 -0.541 0.000 2.389 234 K HA 0.533 4.852 4.320 -0.002 0.000 0.261 234 K C -1.436 175.063 176.600 -0.168 0.000 1.014 234 K CA -0.018 56.127 56.287 -0.238 0.000 0.920 234 K CB 0.090 32.587 32.500 -0.005 0.000 1.149 234 K HN 0.424 nan 8.250 nan 0.000 0.444 235 F N 5.108 125.173 119.950 0.191 0.000 2.458 235 F HA 0.458 4.984 4.527 -0.002 0.000 0.336 235 F C -1.713 174.177 175.800 0.150 0.000 1.114 235 F CA -2.467 55.649 58.000 0.193 0.000 0.987 235 F CB 1.175 40.248 39.000 0.121 0.000 1.130 235 F HN 0.453 nan 8.300 nan 0.000 0.458 236 P HA 0.399 nan 4.420 nan 0.000 0.284 236 P C -1.208 176.369 177.300 0.461 0.000 1.258 236 P CA -0.359 62.968 63.100 0.379 0.000 0.824 236 P CB 1.212 33.040 31.700 0.214 0.000 1.038 237 F N 0.606 120.724 119.950 0.280 0.000 2.508 237 F HA 0.603 5.129 4.527 -0.002 0.000 0.325 237 F C -1.157 174.663 175.800 0.033 0.000 1.090 237 F CA -1.745 56.326 58.000 0.119 0.000 0.945 237 F CB 0.981 40.021 39.000 0.067 0.000 1.156 237 F HN 0.056 nan 8.300 nan 0.000 0.463 238 L N 5.385 126.524 121.223 -0.140 0.000 2.260 238 L HA 0.543 4.882 4.340 -0.002 0.000 0.289 238 L C -1.642 175.427 176.870 0.331 0.000 1.057 238 L CA -0.438 54.329 54.840 -0.121 0.000 0.811 238 L CB 0.494 42.254 42.059 -0.499 0.000 1.184 238 L HN 0.700 nan 8.230 nan 0.000 0.429 239 F N 6.029 126.121 119.950 0.238 0.000 2.585 239 F HA 0.357 4.883 4.527 -0.002 0.000 0.319 239 F C 0.396 176.408 175.800 0.354 0.000 1.165 239 F CA -0.770 57.493 58.000 0.438 0.000 0.949 239 F CB 0.826 40.211 39.000 0.642 0.000 1.218 239 F HN 0.641 nan 8.300 nan 0.000 0.453 240 N N 4.317 122.769 118.700 -0.413 0.000 2.738 240 N HA -0.169 4.570 4.740 -0.002 0.000 0.249 240 N C 0.855 176.249 175.510 -0.194 0.000 1.047 240 N CA 1.644 54.416 53.050 -0.463 0.000 0.707 240 N CB -1.106 36.853 38.487 -0.881 0.000 0.937 240 N HN 1.749 nan 8.380 nan 0.000 0.545 241 G N -1.218 107.526 108.800 -0.092 0.000 2.166 241 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.260 241 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.260 241 G C 0.138 174.976 174.900 -0.103 0.000 0.986 241 G CA 1.059 46.117 45.100 -0.070 0.000 0.683 241 G HN 0.672 nan 8.290 nan 0.000 0.527 242 K N -0.027 120.295 120.400 -0.129 0.000 2.267 242 K HA 0.531 4.850 4.320 -0.002 0.000 0.246 242 K C -0.364 176.001 176.600 -0.393 0.000 0.954 242 K CA -0.730 55.380 56.287 -0.297 0.000 0.824 242 K CB 1.377 33.636 32.500 -0.401 0.000 1.167 242 K HN 0.209 nan 8.250 nan 0.000 0.431 243 E N 1.760 121.632 120.200 -0.548 0.000 2.183 243 E HA 0.253 4.602 4.350 -0.002 0.000 0.271 243 E C -1.362 174.769 176.600 -0.782 0.000 0.919 243 E CA -0.617 55.501 56.400 -0.470 0.000 0.781 243 E CB 1.412 30.969 29.700 -0.238 0.000 1.140 243 E HN 0.363 nan 8.360 nan 0.000 0.402 244 Y N 1.221 121.202 120.300 -0.532 0.000 2.350 244 Y HA 0.226 4.775 4.550 -0.002 0.000 0.338 244 Y C 0.513 176.251 175.900 -0.270 0.000 0.961 244 Y CA -0.720 57.063 58.100 -0.528 0.000 1.100 244 Y CB 1.481 39.369 38.460 -0.954 0.000 1.179 244 Y HN 0.452 nan 8.280 nan 0.000 0.454 245 N N 0.999 119.677 118.700 -0.035 0.000 2.273 245 N HA 0.170 4.909 4.740 -0.002 0.000 0.231 245 N C -1.015 174.057 175.510 -0.730 0.000 1.134 245 N CA -0.138 52.841 53.050 -0.118 0.000 0.856 245 N CB 0.561 38.986 38.487 -0.104 0.000 1.068 245 N HN 0.561 nan 8.380 nan 0.000 0.510 246 S N -1.985 113.369 115.700 -0.576 0.000 2.595 246 S HA 0.329 4.798 4.470 -0.002 0.000 0.270 246 S C -0.770 173.859 174.600 0.048 0.000 1.145 246 S CA -0.972 56.768 58.200 -0.766 0.000 0.825 246 S CB 0.194 63.202 63.200 -0.320 0.000 1.107 246 S HN 0.037 nan 8.310 nan 0.000 0.461 247 c N 2.123 120.841 118.600 0.197 0.000 2.611 247 c HA 0.642 5.210 4.570 -0.002 0.000 0.416 247 c C 1.126 175.197 174.090 -0.031 0.000 1.366 247 c CA 0.214 56.626 56.329 0.137 0.000 1.761 247 c CB -0.425 42.182 42.510 0.161 0.000 2.619 247 c HN 0.885 nan 8.230 nan 0.000 0.606 248 T N 0.819 115.222 114.554 -0.252 0.000 2.907 248 T HA 0.417 4.766 4.350 -0.002 0.000 0.292 248 T C 0.237 174.819 174.700 -0.197 0.000 1.043 248 T CA -0.494 61.458 62.100 -0.248 0.000 1.003 248 T CB 1.143 69.749 68.868 -0.437 0.000 1.084 248 T HN 0.787 nan 8.240 nan 0.000 0.483 249 D N 1.536 121.961 120.400 0.041 0.000 2.388 249 D HA 0.118 4.757 4.640 -0.002 0.000 0.221 249 D C 0.680 177.150 176.300 0.284 0.000 1.133 249 D CA -0.227 53.908 54.000 0.225 0.000 0.831 249 D CB -0.230 40.675 40.800 0.176 0.000 0.962 249 D HN 0.395 nan 8.370 nan 0.000 0.502 250 T N -0.636 114.077 114.554 0.265 0.000 2.928 250 T HA 0.369 4.717 4.350 -0.002 0.000 0.305 250 T C 1.443 176.391 174.700 0.414 0.000 1.035 250 T CA 1.362 63.655 62.100 0.323 0.000 1.145 250 T CB 0.240 69.297 68.868 0.315 0.000 0.963 250 T HN 0.559 nan 8.240 nan 0.000 0.545 251 G N 4.234 113.209 108.800 0.291 0.000 2.176 251 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.253 251 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.253 251 G C 0.174 175.132 174.900 0.097 0.000 0.979 251 G CA 0.186 45.405 45.100 0.199 0.000 0.641 251 G HN 0.837 nan 8.290 nan 0.000 0.530 252 R N -0.343 120.241 120.500 0.139 0.000 2.854 252 R HA 0.712 5.051 4.340 -0.002 0.000 0.271 252 R C 0.803 177.181 176.300 0.131 0.000 0.994 252 R CA -0.088 56.082 56.100 0.117 0.000 0.945 252 R CB 1.507 31.910 30.300 0.171 0.000 1.194 252 R HN 0.469 nan 8.270 nan 0.000 0.476 253 S N -1.504 114.263 115.700 0.112 0.000 2.559 253 S HA -0.037 4.432 4.470 -0.002 0.000 0.226 253 S C 0.622 175.301 174.600 0.132 0.000 1.030 253 S CA 0.051 58.315 58.200 0.106 0.000 0.956 253 S CB 0.018 63.263 63.200 0.074 0.000 0.900 253 S HN 0.658 nan 8.310 nan 0.000 0.510 254 D N 1.770 122.276 120.400 0.177 0.000 2.363 254 D HA 0.263 4.902 4.640 -0.002 0.000 0.220 254 D C 1.517 178.044 176.300 0.378 0.000 0.994 254 D CA 0.748 54.916 54.000 0.280 0.000 0.890 254 D CB -0.894 40.062 40.800 0.260 0.000 0.906 254 D HN 0.556 nan 8.370 nan 0.000 0.530 255 G N -0.669 108.302 108.800 0.285 0.000 2.143 255 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.248 255 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.248 255 G C -0.142 174.854 174.900 0.159 0.000 0.991 255 G CA -0.124 45.079 45.100 0.172 0.000 0.689 255 G HN 0.285 nan 8.290 nan 0.000 0.522 256 F N 0.225 120.265 119.950 0.149 0.000 2.399 256 F HA 0.596 5.122 4.527 -0.002 0.000 0.342 256 F C 1.220 177.229 175.800 0.348 0.000 1.106 256 F CA -0.669 57.461 58.000 0.216 0.000 1.196 256 F CB 0.859 39.959 39.000 0.168 0.000 1.163 256 F HN -0.024 nan 8.300 nan 0.000 0.547 257 L N 4.591 126.082 121.223 0.447 0.000 2.292 257 L HA 0.326 4.665 4.340 -0.002 0.000 0.284 257 L C -0.338 176.816 176.870 0.474 0.000 1.065 257 L CA -0.536 54.512 54.840 0.346 0.000 0.806 257 L CB 0.472 42.648 42.059 0.194 0.000 1.175 257 L HN 0.658 nan 8.230 nan 0.000 0.431 258 W N 3.383 124.754 121.300 0.118 0.000 3.055 258 W HA 0.767 5.426 4.660 -0.002 0.000 0.340 258 W C -0.917 175.490 176.519 -0.186 0.000 1.180 258 W CA -1.300 55.984 57.345 -0.103 0.000 1.077 258 W CB 1.120 30.374 29.460 -0.343 0.000 1.479 258 W HN 0.772 nan 8.180 nan 0.000 0.593 259 c N -0.794 117.598 118.600 -0.347 0.000 3.259 259 c HA 0.664 5.232 4.570 -0.002 0.000 0.344 259 c C -0.476 173.109 174.090 -0.842 0.000 1.401 259 c CA -0.737 54.982 56.329 -1.017 0.000 1.219 259 c CB 1.195 43.400 42.510 -0.508 0.000 1.521 259 c HN 0.874 nan 8.230 nan 0.000 0.455 260 S N 0.087 114.880 115.700 -1.512 0.000 2.480 260 S HA 0.530 4.999 4.470 -0.002 0.000 0.286 260 S C 1.185 175.571 174.600 -0.356 0.000 1.180 260 S CA 0.479 58.276 58.200 -0.673 0.000 1.075 260 S CB 0.896 63.769 63.200 -0.544 0.000 0.996 260 S HN 1.635 nan 8.310 nan 0.000 0.487 261 T N 1.212 115.686 114.554 -0.135 0.000 3.148 261 T HA 0.178 4.527 4.350 -0.002 0.000 0.253 261 T C 0.700 175.393 174.700 -0.013 0.000 1.134 261 T CA 0.540 62.584 62.100 -0.094 0.000 1.051 261 T CB -0.699 68.126 68.868 -0.072 0.000 0.959 261 T HN 0.717 nan 8.240 nan 0.000 0.525 262 T N -2.767 111.812 114.554 0.043 0.000 2.838 262 T HA 0.473 4.822 4.350 -0.002 0.000 0.292 262 T C 0.236 175.066 174.700 0.216 0.000 1.113 262 T CA -0.880 61.296 62.100 0.128 0.000 1.008 262 T CB 1.250 70.201 68.868 0.139 0.000 1.259 262 T HN -0.021 nan 8.240 nan 0.000 0.520 263 Y N 1.311 121.705 120.300 0.157 0.000 2.130 263 Y HA 0.239 4.788 4.550 -0.002 0.000 0.287 263 Y C 1.039 177.107 175.900 0.280 0.000 1.124 263 Y CA 1.249 59.475 58.100 0.210 0.000 1.118 263 Y CB -0.086 38.464 38.460 0.150 0.000 0.994 263 Y HN 0.638 nan 8.280 nan 0.000 0.497 264 N N 1.100 119.857 118.700 0.094 0.000 2.437 264 N HA -0.029 4.710 4.740 -0.002 0.000 0.243 264 N C 0.158 175.780 175.510 0.187 0.000 1.041 264 N CA -0.059 53.011 53.050 0.033 0.000 0.940 264 N CB 0.283 38.856 38.487 0.144 0.000 1.133 264 N HN 0.354 nan 8.380 nan 0.000 0.506 265 F N 3.174 123.193 119.950 0.117 0.000 2.407 265 F HA 0.022 4.548 4.527 -0.002 0.000 0.299 265 F C 1.983 177.877 175.800 0.157 0.000 1.097 265 F CA 1.004 59.115 58.000 0.184 0.000 1.422 265 F CB 0.292 39.509 39.000 0.363 0.000 1.067 265 F HN 0.601 nan 8.300 nan 0.000 0.539 266 E N 0.217 120.473 120.200 0.094 0.000 2.028 266 E HA -0.174 4.175 4.350 -0.002 0.000 0.190 266 E C 2.148 178.705 176.600 -0.072 0.000 0.984 266 E CA 1.242 57.624 56.400 -0.031 0.000 0.800 266 E CB 0.057 29.782 29.700 0.043 0.000 0.758 266 E HN 0.354 nan 8.360 nan 0.000 0.448 267 K N 0.574 120.971 120.400 -0.004 0.000 1.973 267 K HA -0.070 4.249 4.320 -0.002 0.000 0.212 267 K C 0.230 176.813 176.600 -0.028 0.000 1.047 267 K CA 1.088 57.374 56.287 -0.001 0.000 0.937 267 K CB -0.292 32.235 32.500 0.044 0.000 0.721 267 K HN 0.191 nan 8.250 nan 0.000 0.440 268 D N 0.141 120.540 120.400 -0.002 0.000 2.225 268 D HA 0.140 4.779 4.640 -0.002 0.000 0.248 268 D C 0.399 176.652 176.300 -0.077 0.000 1.096 268 D CA -0.129 53.867 54.000 -0.007 0.000 0.863 268 D CB 1.520 42.350 40.800 0.050 0.000 1.156 268 D HN 0.302 nan 8.370 nan 0.000 0.450 269 G N 1.666 110.396 108.800 -0.116 0.000 3.702 269 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.288 269 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.288 269 G C 0.389 175.332 174.900 0.071 0.000 1.193 269 G CA -0.456 44.491 45.100 -0.255 0.000 0.952 269 G HN 0.097 nan 8.290 nan 0.000 0.544 270 K N 1.089 121.584 120.400 0.158 0.000 2.234 270 K HA 0.415 4.734 4.320 -0.002 0.000 0.282 270 K C -0.774 176.006 176.600 0.300 0.000 1.039 270 K CA -0.432 55.951 56.287 0.159 0.000 0.928 270 K CB 1.216 33.745 32.500 0.049 0.000 1.039 270 K HN 0.483 nan 8.250 nan 0.000 0.470 271 Y N -1.581 118.752 120.300 0.054 0.000 2.705 271 Y HA 0.711 5.260 4.550 -0.002 0.000 0.332 271 Y C -0.517 175.287 175.900 -0.159 0.000 1.221 271 Y CA -1.110 56.951 58.100 -0.066 0.000 1.059 271 Y CB 1.315 39.718 38.460 -0.094 0.000 1.298 271 Y HN 0.654 nan 8.280 nan 0.000 0.459 272 G N 0.059 108.688 108.800 -0.284 0.000 2.554 272 G HA2 0.516 4.475 3.960 -0.002 0.000 0.306 272 G HA3 0.516 4.475 3.960 -0.002 0.000 0.306 272 G C -2.515 172.203 174.900 -0.302 0.000 1.320 272 G CA -1.113 43.721 45.100 -0.443 0.000 0.800 272 G HN 0.491 nan 8.290 nan 0.000 0.481 273 F N 0.339 120.340 119.950 0.086 0.000 2.421 273 F HA 0.491 5.017 4.527 -0.002 0.000 0.337 273 F C 0.766 176.661 175.800 0.158 0.000 1.105 273 F CA -0.644 57.463 58.000 0.179 0.000 1.049 273 F CB 1.591 40.688 39.000 0.161 0.000 1.139 273 F HN 0.379 nan 8.300 nan 0.000 0.479 274 c N 4.777 123.626 118.600 0.415 0.000 2.435 274 c HA 0.363 4.932 4.570 -0.002 0.000 0.375 274 c C -1.983 172.396 174.090 0.482 0.000 1.281 274 c CA -1.506 55.029 56.329 0.344 0.000 1.963 274 c CB -0.084 42.594 42.510 0.280 0.000 2.490 274 c HN 0.511 nan 8.230 nan 0.000 0.557 275 P HA 0.032 nan 4.420 nan 0.000 0.266 275 P C -0.273 177.201 177.300 0.290 0.000 1.186 275 P CA 0.951 64.328 63.100 0.462 0.000 0.767 275 P CB 0.196 32.044 31.700 0.248 0.000 0.820 276 H N 2.009 121.009 119.070 -0.116 0.000 3.952 276 H HA -0.026 4.529 4.556 -0.002 0.000 0.494 276 H C 0.817 175.978 175.328 -0.278 0.000 1.826 276 H CA -0.214 55.761 56.048 -0.121 0.000 1.639 276 H CB 0.644 30.409 29.762 0.006 0.000 2.914 276 H HN 0.516 nan 8.280 nan 0.000 0.375 277 E N 2.492 122.619 120.200 -0.123 0.000 2.393 277 E HA -0.108 4.240 4.350 -0.002 0.000 0.201 277 E C 1.045 177.703 176.600 0.097 0.000 1.025 277 E CA 1.217 57.573 56.400 -0.073 0.000 0.856 277 E CB -0.082 29.631 29.700 0.021 0.000 0.771 277 E HN 0.444 nan 8.360 nan 0.000 0.526 278 A N 0.521 123.562 122.820 0.367 0.000 2.238 278 A HA 0.264 4.583 4.320 -0.002 0.000 0.210 278 A C 2.106 179.671 177.584 -0.031 0.000 1.179 278 A CA -0.101 52.049 52.037 0.188 0.000 0.827 278 A CB -0.050 19.086 19.000 0.227 0.000 0.856 278 A HN 0.203 nan 8.150 nan 0.000 0.488 279 L N -1.715 119.475 121.223 -0.054 0.000 2.269 279 L HA 0.346 4.685 4.340 -0.002 0.000 0.200 279 L C 0.320 177.203 176.870 0.020 0.000 1.069 279 L CA 0.606 55.335 54.840 -0.185 0.000 0.804 279 L CB 0.194 42.162 42.059 -0.152 0.000 0.987 279 L HN 0.577 nan 8.230 nan 0.000 0.468 280 F N -1.507 118.443 119.950 0.000 0.000 2.688 280 F HA 0.476 5.002 4.527 -0.002 0.000 0.308 280 F C -0.494 175.345 175.800 0.064 0.000 1.117 280 F CA -1.165 56.872 58.000 0.063 0.000 0.976 280 F CB 0.460 39.553 39.000 0.155 0.000 1.291 280 F HN -0.165 nan 8.300 nan 0.000 0.439 281 T N 0.311 114.934 114.554 0.116 0.000 2.849 281 T HA 0.395 4.744 4.350 -0.002 0.000 0.276 281 T C 0.451 175.355 174.700 0.340 0.000 0.971 281 T CA -0.558 61.545 62.100 0.005 0.000 0.949 281 T CB 1.497 70.356 68.868 -0.015 0.000 1.093 281 T HN 0.802 nan 8.240 nan 0.000 0.545 282 M N 0.127 119.882 119.600 0.258 0.000 2.557 282 M HA 0.399 4.877 4.480 -0.002 0.000 0.262 282 M C 1.093 177.530 176.300 0.228 0.000 1.168 282 M CA 0.977 56.480 55.300 0.337 0.000 1.194 282 M CB -0.670 32.078 32.600 0.248 0.000 1.311 282 M HN 0.913 nan 8.290 nan 0.000 0.489 283 G N -1.958 106.987 108.800 0.242 0.000 3.302 283 G HA2 0.568 4.527 3.960 -0.002 0.000 0.170 283 G HA3 0.568 4.527 3.960 -0.002 0.000 0.170 283 G C 0.172 175.124 174.900 0.086 0.000 1.119 283 G CA -0.098 45.124 45.100 0.204 0.000 0.826 283 G HN 0.719 nan 8.290 nan 0.000 0.646 284 G N 0.262 109.112 108.800 0.084 0.000 2.552 284 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.265 284 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.265 284 G C 0.682 175.316 174.900 -0.444 0.000 1.234 284 G CA 1.206 45.913 45.100 -0.655 0.000 0.944 284 G HN 1.645 nan 8.290 nan 0.000 0.568 285 N N -0.544 117.793 118.700 -0.605 0.000 2.143 285 N HA 0.449 5.188 4.740 -0.002 0.000 0.222 285 N C 1.804 177.220 175.510 -0.158 0.000 1.264 285 N CA 0.896 53.812 53.050 -0.223 0.000 0.897 285 N CB 0.593 39.035 38.487 -0.074 0.000 1.092 285 N HN 0.995 nan 8.380 nan 0.000 0.516 286 A N 1.476 124.171 122.820 -0.208 0.000 2.248 286 A HA -0.039 4.280 4.320 -0.002 0.000 0.210 286 A C 0.487 178.038 177.584 -0.055 0.000 1.174 286 A CA 0.467 52.441 52.037 -0.104 0.000 0.750 286 A CB -0.648 18.286 19.000 -0.110 0.000 0.780 286 A HN 0.490 nan 8.150 nan 0.000 0.478 287 E N -2.771 117.398 120.200 -0.051 0.000 2.297 287 E HA -0.212 4.137 4.350 -0.002 0.000 0.228 287 E C 0.829 177.438 176.600 0.015 0.000 1.213 287 E CA 0.586 56.974 56.400 -0.020 0.000 0.712 287 E CB -1.878 27.806 29.700 -0.026 0.000 1.202 287 E HN 1.505 nan 8.360 nan 0.000 0.376 288 G N -0.596 108.239 108.800 0.059 0.000 2.148 288 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.254 288 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.254 288 G C 0.186 175.177 174.900 0.152 0.000 0.981 288 G CA 0.424 45.618 45.100 0.155 0.000 0.670 288 G HN 0.281 nan 8.290 nan 0.000 0.528 289 Q N 0.774 120.612 119.800 0.064 0.000 2.373 289 Q HA 0.296 4.635 4.340 -0.002 0.000 0.255 289 Q C -1.936 174.077 176.000 0.020 0.000 0.980 289 Q CA -1.213 54.616 55.803 0.044 0.000 0.882 289 Q CB 1.106 29.843 28.738 -0.001 0.000 1.249 289 Q HN 0.350 nan 8.270 nan 0.000 0.438 290 P HA 0.039 nan 4.420 nan 0.000 0.272 290 P C -0.308 176.886 177.300 -0.177 0.000 1.223 290 P CA -0.236 62.825 63.100 -0.065 0.000 0.784 290 P CB 0.560 32.227 31.700 -0.055 0.000 0.923 291 c N 2.712 121.135 118.600 -0.295 0.000 2.597 291 c HA 0.055 4.624 4.570 -0.002 0.000 0.412 291 c C 1.164 174.825 174.090 -0.714 0.000 1.348 291 c CA 0.496 56.473 56.329 -0.586 0.000 1.769 291 c CB -1.413 40.622 42.510 -0.790 0.000 2.641 291 c HN 0.477 nan 8.230 nan 0.000 0.612 292 K N 2.709 122.733 120.400 -0.626 0.000 2.404 292 K HA 0.528 4.847 4.320 -0.002 0.000 0.257 292 K C -1.410 175.089 176.600 -0.168 0.000 1.026 292 K CA -0.065 56.040 56.287 -0.304 0.000 0.951 292 K CB -0.153 32.295 32.500 -0.087 0.000 1.203 292 K HN 0.391 nan 8.250 nan 0.000 0.446 293 F N 5.322 125.366 119.950 0.156 0.000 2.444 293 F HA 0.481 5.007 4.527 -0.002 0.000 0.342 293 F C -1.689 174.164 175.800 0.088 0.000 1.121 293 F CA -2.343 55.748 58.000 0.152 0.000 0.997 293 F CB 1.290 40.352 39.000 0.104 0.000 1.130 293 F HN 0.452 nan 8.300 nan 0.000 0.454 294 P HA 0.449 nan 4.420 nan 0.000 0.284 294 P C -1.314 176.131 177.300 0.243 0.000 1.258 294 P CA -0.406 62.834 63.100 0.232 0.000 0.824 294 P CB 1.467 33.206 31.700 0.065 0.000 1.038 295 F N -0.849 119.235 119.950 0.224 0.000 2.520 295 F HA 0.655 5.181 4.527 -0.002 0.000 0.322 295 F C 0.001 175.972 175.800 0.286 0.000 1.103 295 F CA -1.567 56.548 58.000 0.192 0.000 0.926 295 F CB 1.597 40.670 39.000 0.122 0.000 1.154 295 F HN 0.166 nan 8.300 nan 0.000 0.453 296 R N 3.762 124.487 120.500 0.375 0.000 2.221 296 R HA 0.435 4.774 4.340 -0.002 0.000 0.327 296 R C -1.974 174.681 176.300 0.591 0.000 1.033 296 R CA -0.522 55.782 56.100 0.339 0.000 0.887 296 R CB 0.562 31.005 30.300 0.238 0.000 1.057 296 R HN 0.753 nan 8.270 nan 0.000 0.455 297 F N 6.389 126.603 119.950 0.440 0.000 2.434 297 F HA 0.292 4.818 4.527 -0.002 0.000 0.355 297 F C -0.389 175.644 175.800 0.389 0.000 1.115 297 F CA -0.368 57.933 58.000 0.501 0.000 1.010 297 F CB 0.447 39.731 39.000 0.473 0.000 1.234 297 F HN 0.714 nan 8.300 nan 0.000 0.439 298 Q N 2.770 122.638 119.800 0.113 0.000 1.261 298 Q HA -0.239 4.100 4.340 -0.002 0.000 0.355 298 Q C 1.157 177.161 176.000 0.007 0.000 0.992 298 Q CA 1.676 57.437 55.803 -0.070 0.000 0.652 298 Q CB -1.488 27.045 28.738 -0.342 0.000 4.564 298 Q HN 0.981 nan 8.270 nan 0.000 0.538 299 G N 0.462 109.238 108.800 -0.038 0.000 3.295 299 G HA2 0.289 4.248 3.960 -0.002 0.000 0.231 299 G HA3 0.289 4.248 3.960 -0.002 0.000 0.231 299 G C -0.327 174.546 174.900 -0.045 0.000 1.277 299 G CA 1.047 46.131 45.100 -0.027 0.000 1.013 299 G HN 0.272 nan 8.290 nan 0.000 0.509 300 T N -0.934 113.604 114.554 -0.028 0.000 2.956 300 T HA 0.435 4.783 4.350 -0.002 0.000 0.312 300 T C -0.617 173.971 174.700 -0.185 0.000 1.151 300 T CA -0.551 61.433 62.100 -0.194 0.000 1.024 300 T CB 1.910 70.539 68.868 -0.398 0.000 1.140 300 T HN 0.071 nan 8.240 nan 0.000 0.473 301 S N 2.542 118.058 115.700 -0.307 0.000 2.474 301 S HA 0.529 4.998 4.470 -0.002 0.000 0.320 301 S C -0.995 173.364 174.600 -0.402 0.000 1.067 301 S CA -0.661 57.408 58.200 -0.219 0.000 1.127 301 S CB -0.287 62.848 63.200 -0.109 0.000 0.971 301 S HN 0.484 nan 8.310 nan 0.000 0.472 302 Y N 2.655 122.644 120.300 -0.519 0.000 2.319 302 Y HA 0.304 4.853 4.550 -0.002 0.000 0.328 302 Y C 1.183 176.834 175.900 -0.416 0.000 1.133 302 Y CA -0.849 56.918 58.100 -0.554 0.000 1.265 302 Y CB 0.940 38.903 38.460 -0.828 0.000 1.218 302 Y HN 0.699 nan 8.280 nan 0.000 0.508 303 D N 0.227 120.546 120.400 -0.135 0.000 2.395 303 D HA 0.125 4.764 4.640 -0.002 0.000 0.213 303 D C -0.210 175.743 176.300 -0.578 0.000 1.110 303 D CA 0.151 54.063 54.000 -0.147 0.000 0.835 303 D CB 0.360 41.065 40.800 -0.159 0.000 0.965 303 D HN 0.462 nan 8.370 nan 0.000 0.505 304 S N -1.910 113.559 115.700 -0.387 0.000 2.688 304 S HA 0.445 4.914 4.470 -0.002 0.000 0.275 304 S C -0.482 174.162 174.600 0.073 0.000 1.175 304 S CA -0.952 56.884 58.200 -0.607 0.000 0.818 304 S CB 0.576 63.574 63.200 -0.336 0.000 1.157 304 S HN 0.074 nan 8.310 nan 0.000 0.482 305 c N 2.200 120.857 118.600 0.095 0.000 2.676 305 c HA 0.694 5.263 4.570 -0.002 0.000 0.416 305 c C 0.977 175.031 174.090 -0.060 0.000 1.299 305 c CA -0.123 56.240 56.329 0.057 0.000 2.048 305 c CB -0.411 42.121 42.510 0.036 0.000 2.713 305 c HN 0.911 nan 8.230 nan 0.000 0.624 306 T N -0.176 114.213 114.554 -0.275 0.000 2.831 306 T HA 0.559 4.908 4.350 -0.002 0.000 0.287 306 T C 0.667 175.293 174.700 -0.124 0.000 1.070 306 T CA -0.239 61.750 62.100 -0.185 0.000 1.010 306 T CB 1.516 70.225 68.868 -0.266 0.000 1.264 306 T HN 0.712 nan 8.240 nan 0.000 0.532 307 T N -2.884 111.734 114.554 0.106 0.000 3.084 307 T HA 0.261 4.609 4.350 -0.002 0.000 0.270 307 T C 0.295 175.228 174.700 0.388 0.000 1.008 307 T CA -0.314 61.969 62.100 0.305 0.000 0.900 307 T CB -0.028 68.996 68.868 0.260 0.000 1.084 307 T HN 0.443 nan 8.240 nan 0.000 0.538 308 E N 1.906 122.310 120.200 0.339 0.000 2.652 308 E HA 0.366 4.715 4.350 -0.002 0.000 0.255 308 E C 1.449 178.387 176.600 0.562 0.000 0.952 308 E CA 1.375 58.026 56.400 0.419 0.000 0.947 308 E CB -0.512 29.439 29.700 0.420 0.000 0.912 308 E HN 0.578 nan 8.360 nan 0.000 0.489 309 G N 4.134 113.181 108.800 0.412 0.000 2.148 309 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.254 309 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.254 309 G C 0.201 175.197 174.900 0.160 0.000 0.981 309 G CA 0.471 45.750 45.100 0.298 0.000 0.670 309 G HN 0.517 nan 8.290 nan 0.000 0.528 310 R N -1.125 119.501 120.500 0.209 0.000 2.854 310 R HA 0.703 5.042 4.340 -0.002 0.000 0.271 310 R C 1.266 177.675 176.300 0.182 0.000 0.996 310 R CA -0.065 56.143 56.100 0.180 0.000 0.961 310 R CB 1.424 31.880 30.300 0.261 0.000 1.182 310 R HN 0.286 nan 8.270 nan 0.000 0.479 311 T N -3.165 111.489 114.554 0.167 0.000 2.978 311 T HA -0.040 4.309 4.350 -0.002 0.000 0.248 311 T C 0.863 175.646 174.700 0.140 0.000 1.018 311 T CA 0.421 62.606 62.100 0.141 0.000 1.026 311 T CB 0.056 68.995 68.868 0.118 0.000 1.032 311 T HN 0.644 nan 8.240 nan 0.000 0.485 312 D N 1.370 121.878 120.400 0.179 0.000 2.371 312 D HA 0.226 4.865 4.640 -0.002 0.000 0.221 312 D C 1.764 178.078 176.300 0.024 0.000 0.986 312 D CA 0.800 54.885 54.000 0.142 0.000 0.899 312 D CB -1.023 39.968 40.800 0.318 0.000 0.902 312 D HN 0.673 nan 8.370 nan 0.000 0.530 313 G N -0.671 108.210 108.800 0.136 0.000 2.155 313 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.257 313 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.257 313 G C -0.434 174.614 174.900 0.246 0.000 0.983 313 G CA 0.122 45.334 45.100 0.187 0.000 0.676 313 G HN 0.387 nan 8.290 nan 0.000 0.528 314 Y N 1.835 122.352 120.300 0.361 0.000 2.436 314 Y HA 0.446 4.995 4.550 -0.002 0.000 0.343 314 Y C 1.573 177.720 175.900 0.411 0.000 1.008 314 Y CA -0.807 57.471 58.100 0.296 0.000 1.241 314 Y CB 0.538 39.120 38.460 0.203 0.000 1.153 314 Y HN 0.186 nan 8.280 nan 0.000 0.521 315 R N 4.321 125.091 120.500 0.451 0.000 2.679 315 R HA 0.121 4.460 4.340 -0.002 0.000 0.268 315 R C -0.330 176.233 176.300 0.438 0.000 1.044 315 R CA -0.011 56.284 56.100 0.325 0.000 1.105 315 R CB 0.632 31.032 30.300 0.166 0.000 0.989 315 R HN 0.848 nan 8.270 nan 0.000 0.447 316 W N 0.674 121.992 121.300 0.031 0.000 3.018 316 W HA 0.557 5.216 4.660 -0.002 0.000 0.352 316 W C -1.172 175.193 176.519 -0.256 0.000 1.230 316 W CA -1.272 55.923 57.345 -0.251 0.000 1.162 316 W CB 0.553 29.663 29.460 -0.583 0.000 1.483 316 W HN 0.823 nan 8.180 nan 0.000 0.584 317 c N -0.628 117.748 118.600 -0.373 0.000 3.321 317 c HA 0.874 5.443 4.570 -0.002 0.000 0.329 317 c C 0.150 173.690 174.090 -0.916 0.000 1.394 317 c CA -0.155 55.609 56.329 -0.943 0.000 1.291 317 c CB 1.349 43.566 42.510 -0.488 0.000 1.606 317 c HN 1.175 nan 8.230 nan 0.000 0.463 318 G N 0.761 108.386 108.800 -1.958 0.000 2.320 318 G HA2 0.498 4.456 3.960 -0.002 0.000 0.300 318 G HA3 0.498 4.456 3.960 -0.002 0.000 0.300 318 G C 0.570 175.155 174.900 -0.524 0.000 1.126 318 G CA 0.392 44.904 45.100 -0.980 0.000 0.896 318 G HN 1.429 nan 8.290 nan 0.000 0.436 319 T N -0.883 113.538 114.554 -0.221 0.000 3.324 319 T HA 0.315 4.664 4.350 -0.002 0.000 0.250 319 T C 0.815 175.472 174.700 -0.072 0.000 1.059 319 T CA 0.135 62.134 62.100 -0.167 0.000 0.951 319 T CB -0.044 68.751 68.868 -0.121 0.000 1.030 319 T HN 0.600 nan 8.240 nan 0.000 0.576 320 T N 0.358 114.899 114.554 -0.021 0.000 2.754 320 T HA 0.325 4.674 4.350 -0.002 0.000 0.296 320 T C 0.042 174.817 174.700 0.125 0.000 1.205 320 T CA -0.519 61.611 62.100 0.050 0.000 1.009 320 T CB 1.899 70.810 68.868 0.072 0.000 1.368 320 T HN 0.276 nan 8.240 nan 0.000 0.509 321 E N 0.453 120.735 120.200 0.136 0.000 2.479 321 E HA 0.170 4.519 4.350 -0.002 0.000 0.193 321 E C -0.262 176.471 176.600 0.221 0.000 1.049 321 E CA -0.078 56.431 56.400 0.181 0.000 0.870 321 E CB 0.287 30.061 29.700 0.123 0.000 0.944 321 E HN 0.415 nan 8.360 nan 0.000 0.492 322 D N 0.073 120.611 120.400 0.229 0.000 2.668 322 D HA -0.029 4.609 4.640 -0.002 0.000 0.247 322 D C -0.161 176.297 176.300 0.264 0.000 1.268 322 D CA -0.600 53.548 54.000 0.246 0.000 0.842 322 D CB -0.124 40.769 40.800 0.154 0.000 1.399 322 D HN 0.066 nan 8.370 nan 0.000 0.530 323 Y N 2.883 123.349 120.300 0.276 0.000 2.062 323 Y HA -0.309 4.240 4.550 -0.002 0.000 0.276 323 Y C 1.497 177.514 175.900 0.195 0.000 1.189 323 Y CA 2.248 60.482 58.100 0.223 0.000 1.130 323 Y CB 0.121 38.765 38.460 0.307 0.000 0.959 323 Y HN 0.266 nan 8.280 nan 0.000 0.499 324 D N -0.146 120.331 120.400 0.128 0.000 2.116 324 D HA -0.232 4.407 4.640 -0.002 0.000 0.193 324 D C 2.329 178.577 176.300 -0.086 0.000 0.998 324 D CA 1.658 55.651 54.000 -0.013 0.000 0.836 324 D CB -0.410 40.496 40.800 0.176 0.000 0.951 324 D HN 0.425 nan 8.370 nan 0.000 0.449 325 R N 0.844 121.343 120.500 -0.001 0.000 2.082 325 R HA -0.100 4.239 4.340 -0.002 0.000 0.228 325 R C -0.235 176.038 176.300 -0.046 0.000 1.140 325 R CA 1.339 57.435 56.100 -0.007 0.000 0.920 325 R CB 0.024 30.343 30.300 0.033 0.000 0.828 325 R HN 0.149 nan 8.270 nan 0.000 0.430 326 D N 1.439 121.818 120.400 -0.034 0.000 2.443 326 D HA 0.096 4.735 4.640 -0.002 0.000 0.221 326 D C -0.444 175.798 176.300 -0.097 0.000 1.097 326 D CA -0.304 53.670 54.000 -0.042 0.000 0.865 326 D CB 1.564 42.367 40.800 0.006 0.000 1.034 326 D HN -0.006 nan 8.370 nan 0.000 0.511 327 K N 0.943 121.233 120.400 -0.183 0.000 2.773 327 K HA -0.014 4.305 4.320 -0.002 0.000 0.222 327 K C 0.385 177.028 176.600 0.072 0.000 0.985 327 K CA 0.129 56.212 56.287 -0.341 0.000 1.126 327 K CB -0.224 32.097 32.500 -0.299 0.000 0.919 327 K HN 0.090 nan 8.250 nan 0.000 0.487 328 K N 1.595 122.079 120.400 0.139 0.000 2.339 328 K HA 0.140 4.458 4.320 -0.002 0.000 0.286 328 K C -0.312 176.475 176.600 0.312 0.000 1.050 328 K CA -0.306 56.093 56.287 0.186 0.000 0.956 328 K CB 0.378 32.919 32.500 0.069 0.000 0.990 328 K HN 0.214 nan 8.250 nan 0.000 0.475 329 Y N -1.712 118.602 120.300 0.025 0.000 2.656 329 Y HA 0.690 5.238 4.550 -0.002 0.000 0.334 329 Y C -0.536 175.285 175.900 -0.132 0.000 1.179 329 Y CA -1.367 56.688 58.100 -0.075 0.000 1.050 329 Y CB 1.107 39.502 38.460 -0.108 0.000 1.308 329 Y HN 0.534 nan 8.280 nan 0.000 0.456 330 G N 0.540 109.190 108.800 -0.251 0.000 2.725 330 G HA2 0.632 4.591 3.960 -0.002 0.000 0.288 330 G HA3 0.632 4.591 3.960 -0.002 0.000 0.288 330 G C -2.405 172.367 174.900 -0.214 0.000 1.399 330 G CA -1.053 43.877 45.100 -0.283 0.000 0.859 330 G HN 0.491 nan 8.290 nan 0.000 0.479 331 F N -0.437 119.532 119.950 0.032 0.000 2.425 331 F HA 0.459 4.985 4.527 -0.002 0.000 0.331 331 F C 0.426 176.230 175.800 0.007 0.000 1.085 331 F CA -0.561 57.490 58.000 0.085 0.000 1.028 331 F CB 2.077 41.112 39.000 0.057 0.000 1.177 331 F HN 0.388 nan 8.300 nan 0.000 0.487 332 c N 3.764 122.489 118.600 0.209 0.000 2.439 332 c HA 0.272 4.841 4.570 -0.002 0.000 0.298 332 c C -1.590 172.549 174.090 0.081 0.000 1.094 332 c CA -1.239 55.122 56.329 0.053 0.000 1.609 332 c CB -0.371 42.143 42.510 0.007 0.000 1.723 332 c HN 0.604 nan 8.230 nan 0.000 0.423 333 P HA -0.063 nan 4.420 nan 0.000 0.226 333 P C 0.386 177.705 177.300 0.032 0.000 1.153 333 P CA 1.440 64.578 63.100 0.063 0.000 0.777 333 P CB 0.436 32.156 31.700 0.033 0.000 0.794 334 E N -2.775 117.437 120.200 0.020 0.000 2.439 334 E HA 0.432 4.781 4.350 -0.002 0.000 0.279 334 E C -1.487 175.103 176.600 -0.017 0.000 1.077 334 E CA -0.757 55.654 56.400 0.018 0.000 0.849 334 E CB 0.972 30.708 29.700 0.060 0.000 1.408 334 E HN -0.369 nan 8.360 nan 0.000 0.457 335 T N 0.773 115.319 114.554 -0.013 0.000 2.952 335 T HA 0.636 4.985 4.350 -0.002 0.000 0.305 335 T C -1.125 173.579 174.700 0.007 0.000 1.064 335 T CA -0.306 61.756 62.100 -0.064 0.000 1.008 335 T CB 1.526 70.298 68.868 -0.159 0.000 1.078 335 T HN 0.608 nan 8.240 nan 0.000 0.459 336 A N 4.460 127.316 122.820 0.059 0.000 2.347 336 A HA 0.583 4.902 4.320 -0.002 0.000 0.287 336 A C 0.355 177.989 177.584 0.084 0.000 1.199 336 A CA -0.420 51.689 52.037 0.121 0.000 0.851 336 A CB -0.108 19.014 19.000 0.204 0.000 1.118 336 A HN 0.698 nan 8.150 nan 0.000 0.525 337 M N 3.355 122.979 119.600 0.040 0.000 2.108 337 M HA 0.147 4.626 4.480 -0.002 0.000 0.347 337 M C 1.026 177.317 176.300 -0.014 0.000 1.326 337 M CA 0.190 55.491 55.300 0.002 0.000 1.126 337 M CB 0.563 33.149 32.600 -0.024 0.000 1.606 337 M HN 0.810 nan 8.290 nan 0.000 0.462 338 S N 2.162 117.860 115.700 -0.003 0.000 2.336 338 S HA 0.016 4.485 4.470 -0.002 0.000 0.216 338 S C 0.890 175.452 174.600 -0.063 0.000 1.032 338 S CA 1.161 59.341 58.200 -0.033 0.000 0.973 338 S CB 0.226 63.412 63.200 -0.023 0.000 0.888 338 S HN 0.828 nan 8.310 nan 0.000 0.455 339 T N -0.791 113.723 114.554 -0.068 0.000 2.903 339 T HA 0.721 5.070 4.350 -0.002 0.000 0.299 339 T C -0.939 173.717 174.700 -0.073 0.000 1.093 339 T CA -0.809 61.243 62.100 -0.080 0.000 1.002 339 T CB 1.814 70.604 68.868 -0.130 0.000 1.127 339 T HN -0.080 nan 8.240 nan 0.000 0.488 340 V N 1.975 121.867 119.914 -0.036 0.000 2.628 340 V HA 0.788 4.907 4.120 -0.002 0.000 0.306 340 V C 1.348 177.437 176.094 -0.009 0.000 1.045 340 V CA 0.581 62.873 62.300 -0.012 0.000 0.905 340 V CB 0.690 32.525 31.823 0.020 0.000 0.997 340 V HN 1.611 nan 8.190 nan 0.000 0.436 341 G N 3.386 112.149 108.800 -0.060 0.000 2.582 341 G HA2 0.220 4.179 3.960 -0.002 0.000 0.288 341 G HA3 0.220 4.179 3.960 -0.002 0.000 0.288 341 G C 0.854 175.443 174.900 -0.518 0.000 1.247 341 G CA 0.199 45.214 45.100 -0.142 0.000 0.972 341 G HN 2.445 nan 8.290 nan 0.000 0.557 342 G N -0.682 107.520 108.800 -0.997 0.000 2.527 342 G HA2 0.046 4.004 3.960 -0.002 0.000 0.268 342 G HA3 0.046 4.004 3.960 -0.002 0.000 0.268 342 G C 0.749 174.950 174.900 -1.166 0.000 1.175 342 G CA 1.931 45.840 45.100 -1.986 0.000 0.962 342 G HN 2.592 nan 8.290 nan 0.000 0.560 343 N N -1.209 116.857 118.700 -1.057 0.000 2.145 343 N HA 0.200 4.939 4.740 -0.002 0.000 0.219 343 N C 1.363 176.665 175.510 -0.346 0.000 1.266 343 N CA 1.265 54.004 53.050 -0.517 0.000 0.902 343 N CB 0.227 38.490 38.487 -0.372 0.000 1.078 343 N HN 0.497 nan 8.380 nan 0.000 0.513 344 S N 1.032 116.499 115.700 -0.387 0.000 2.634 344 S HA 0.089 4.558 4.470 -0.002 0.000 0.221 344 S C -0.331 174.162 174.600 -0.180 0.000 0.952 344 S CA -0.287 57.767 58.200 -0.243 0.000 0.930 344 S CB -0.381 62.674 63.200 -0.242 0.000 0.780 344 S HN 0.402 nan 8.310 nan 0.000 0.498 345 E N 0.207 120.295 120.200 -0.186 0.000 2.403 345 E HA -0.286 4.062 4.350 -0.002 0.000 0.241 345 E C 0.917 177.454 176.600 -0.106 0.000 1.201 345 E CA 0.335 56.658 56.400 -0.129 0.000 0.721 345 E CB -2.333 27.313 29.700 -0.091 0.000 1.245 345 E HN 0.695 nan 8.360 nan 0.000 0.392 346 G N -0.728 107.993 108.800 -0.132 0.000 2.217 346 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.246 346 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.246 346 G C 0.543 175.394 174.900 -0.081 0.000 0.990 346 G CA 0.273 45.319 45.100 -0.090 0.000 0.627 346 G HN 1.263 nan 8.290 nan 0.000 0.522 347 A N 1.410 124.173 122.820 -0.095 0.000 2.587 347 A HA 0.482 4.801 4.320 -0.002 0.000 0.235 347 A C -1.319 176.203 177.584 -0.103 0.000 1.044 347 A CA 0.508 52.494 52.037 -0.085 0.000 0.754 347 A CB -0.089 18.857 19.000 -0.091 0.000 0.968 347 A HN 0.275 nan 8.150 nan 0.000 0.509 348 P HA 0.158 nan 4.420 nan 0.000 0.268 348 P C -0.196 177.004 177.300 -0.167 0.000 1.205 348 P CA -0.362 62.678 63.100 -0.099 0.000 0.771 348 P CB 0.315 31.981 31.700 -0.058 0.000 0.858 349 c N 2.524 120.980 118.600 -0.239 0.000 2.692 349 c HA 0.092 4.661 4.570 -0.002 0.000 0.409 349 c C 0.772 174.572 174.090 -0.483 0.000 1.284 349 c CA 0.185 56.242 56.329 -0.453 0.000 1.909 349 c CB -0.568 41.560 42.510 -0.637 0.000 2.713 349 c HN 0.303 nan 8.230 nan 0.000 0.649 350 V N 3.222 122.806 119.914 -0.551 0.000 2.409 350 V HA 0.426 4.545 4.120 -0.002 0.000 0.290 350 V C -0.725 175.246 176.094 -0.205 0.000 1.017 350 V CA -0.151 61.986 62.300 -0.272 0.000 0.841 350 V CB 0.735 32.513 31.823 -0.076 0.000 1.003 350 V HN 0.633 nan 8.190 nan 0.000 0.426 351 F N 5.601 125.656 119.950 0.175 0.000 2.458 351 F HA 0.759 5.284 4.527 -0.002 0.000 0.336 351 F C -1.684 174.183 175.800 0.111 0.000 1.114 351 F CA -2.567 55.531 58.000 0.163 0.000 0.987 351 F CB 1.280 40.337 39.000 0.095 0.000 1.130 351 F HN 0.344 nan 8.300 nan 0.000 0.458 352 P HA 0.562 nan 4.420 nan 0.000 0.280 352 P C -1.386 176.085 177.300 0.285 0.000 1.272 352 P CA -0.569 62.697 63.100 0.277 0.000 0.819 352 P CB 0.873 32.630 31.700 0.094 0.000 1.122 353 F N -2.817 117.256 119.950 0.204 0.000 2.578 353 F HA 0.653 5.179 4.527 -0.002 0.000 0.311 353 F C -0.873 175.095 175.800 0.279 0.000 1.094 353 F CA -0.867 57.243 58.000 0.184 0.000 0.923 353 F CB 0.818 39.883 39.000 0.108 0.000 1.230 353 F HN 0.069 nan 8.300 nan 0.000 0.450 354 T N 2.841 117.638 114.554 0.405 0.000 2.771 354 T HA 0.457 4.806 4.350 -0.002 0.000 0.291 354 T C -1.295 173.803 174.700 0.664 0.000 0.954 354 T CA -0.158 62.163 62.100 0.369 0.000 1.045 354 T CB 0.974 69.987 68.868 0.241 0.000 0.917 354 T HN 0.593 nan 8.240 nan 0.000 0.484 355 F N 5.577 125.840 119.950 0.523 0.000 2.532 355 F HA 0.485 5.011 4.527 -0.002 0.000 0.365 355 F C -0.584 175.500 175.800 0.474 0.000 1.112 355 F CA -1.803 56.576 58.000 0.632 0.000 1.082 355 F CB 0.062 39.453 39.000 0.652 0.000 1.319 355 F HN 0.390 nan 8.300 nan 0.000 0.457 356 L N 5.783 126.999 121.223 -0.011 0.000 3.533 356 L HA -0.079 4.260 4.340 -0.002 0.000 0.477 356 L C 1.163 178.011 176.870 -0.038 0.000 1.306 356 L CA 1.000 55.738 54.840 -0.170 0.000 0.850 356 L CB -1.709 40.034 42.059 -0.526 0.000 1.654 356 L HN 1.125 nan 8.230 nan 0.000 0.863 357 G N -1.652 107.169 108.800 0.036 0.000 2.184 357 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.264 357 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.264 357 G C 0.471 175.378 174.900 0.012 0.000 0.975 357 G CA 0.440 45.553 45.100 0.022 0.000 0.642 357 G HN 0.539 nan 8.290 nan 0.000 0.536 358 N N 0.635 119.362 118.700 0.044 0.000 2.407 358 N HA 0.455 5.194 4.740 -0.002 0.000 0.277 358 N C 0.080 175.475 175.510 -0.191 0.000 0.995 358 N CA -0.394 52.603 53.050 -0.089 0.000 0.903 358 N CB 1.455 39.885 38.487 -0.095 0.000 1.218 358 N HN 0.649 nan 8.380 nan 0.000 0.487 359 K N 1.822 122.056 120.400 -0.276 0.000 2.326 359 K HA 0.238 4.557 4.320 -0.002 0.000 0.275 359 K C -1.192 175.046 176.600 -0.604 0.000 1.018 359 K CA 0.253 56.377 56.287 -0.272 0.000 0.962 359 K CB 0.428 32.832 32.500 -0.159 0.000 0.953 359 K HN 0.305 nan 8.250 nan 0.000 0.475 360 Y N 0.976 120.995 120.300 -0.469 0.000 2.446 360 Y HA 0.198 4.747 4.550 -0.002 0.000 0.345 360 Y C 0.419 176.086 175.900 -0.388 0.000 0.984 360 Y CA -0.632 57.105 58.100 -0.604 0.000 1.058 360 Y CB 2.078 39.826 38.460 -1.188 0.000 1.220 360 Y HN 0.871 nan 8.280 nan 0.000 0.455 361 E N 0.007 120.141 120.200 -0.111 0.000 2.562 361 E HA 0.245 4.594 4.350 -0.002 0.000 0.214 361 E C -0.281 175.991 176.600 -0.546 0.000 0.979 361 E CA 0.062 56.359 56.400 -0.172 0.000 1.002 361 E CB 0.937 30.515 29.700 -0.204 0.000 1.048 361 E HN 0.355 nan 8.360 nan 0.000 0.488 362 S N -0.866 114.669 115.700 -0.275 0.000 2.688 362 S HA 0.494 4.963 4.470 -0.002 0.000 0.275 362 S C -0.659 174.065 174.600 0.208 0.000 1.175 362 S CA -0.504 57.478 58.200 -0.363 0.000 0.818 362 S CB 0.772 63.804 63.200 -0.280 0.000 1.157 362 S HN 0.252 nan 8.310 nan 0.000 0.482 363 c N 1.516 120.208 118.600 0.153 0.000 2.700 363 c HA 0.745 5.314 4.570 -0.002 0.000 0.397 363 c C 1.043 175.081 174.090 -0.086 0.000 1.301 363 c CA 0.164 56.519 56.329 0.042 0.000 2.219 363 c CB 0.218 42.752 42.510 0.041 0.000 2.699 363 c HN 0.888 nan 8.230 nan 0.000 0.669 364 T N -0.868 113.533 114.554 -0.255 0.000 2.731 364 T HA 0.391 4.740 4.350 -0.002 0.000 0.300 364 T C 0.088 174.785 174.700 -0.005 0.000 1.283 364 T CA -0.271 61.720 62.100 -0.182 0.000 1.005 364 T CB 1.054 69.722 68.868 -0.333 0.000 1.420 364 T HN 0.614 nan 8.240 nan 0.000 0.503 365 S N 0.526 116.293 115.700 0.111 0.000 2.578 365 S HA 0.514 4.983 4.470 -0.002 0.000 0.231 365 S C 0.770 175.534 174.600 0.274 0.000 0.994 365 S CA -0.008 58.329 58.200 0.229 0.000 0.956 365 S CB 0.201 63.483 63.200 0.136 0.000 0.870 365 S HN 1.049 nan 8.310 nan 0.000 0.494 366 A N 1.494 124.476 122.820 0.270 0.000 2.545 366 A HA 0.505 4.824 4.320 -0.002 0.000 0.253 366 A C 1.554 179.385 177.584 0.411 0.000 1.074 366 A CA 0.578 52.813 52.037 0.330 0.000 0.760 366 A CB -0.905 18.246 19.000 0.251 0.000 1.005 366 A HN 1.202 nan 8.150 nan 0.000 0.506 367 G N 2.032 111.034 108.800 0.338 0.000 2.195 367 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.246 367 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.246 367 G C 0.730 175.530 174.900 -0.166 0.000 0.984 367 G CA 0.496 45.678 45.100 0.137 0.000 0.633 367 G HN 0.762 nan 8.290 nan 0.000 0.525 368 R N 0.033 120.533 120.500 0.000 0.000 2.596 368 R HA 0.861 5.200 4.340 -0.002 0.000 0.216 368 R C 1.393 177.693 176.300 0.001 0.000 1.348 368 R CA 0.224 56.315 56.100 -0.015 0.000 1.009 368 R CB 0.307 30.674 30.300 0.112 0.000 1.947 368 R HN 0.487 nan 8.270 nan 0.000 0.526 369 S N -1.137 114.573 115.700 0.017 0.000 4.736 369 S HA -0.062 4.407 4.470 -0.002 0.000 0.170 369 S C 0.549 175.161 174.600 0.020 0.000 1.074 369 S CA 0.761 58.969 58.200 0.014 0.000 1.250 369 S CB -0.788 62.409 63.200 -0.006 0.000 1.772 369 S HN 0.502 nan 8.310 nan 0.000 0.633 370 D N 1.972 122.380 120.400 0.013 0.000 2.723 370 D HA 0.007 4.646 4.640 -0.002 0.000 0.208 370 D C 1.557 177.858 176.300 0.001 0.000 1.050 370 D CA 2.715 56.716 54.000 0.002 0.000 0.893 370 D CB -1.216 39.580 40.800 -0.007 0.000 1.062 370 D HN 1.129 nan 8.370 nan 0.000 0.478 371 G N -2.839 105.965 108.800 0.007 0.000 4.226 371 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.220 371 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.220 371 G C -0.358 174.544 174.900 0.003 0.000 0.817 371 G CA -0.284 44.820 45.100 0.006 0.000 0.879 371 G HN 0.223 nan 8.290 nan 0.000 0.669 372 K N 2.007 122.402 120.400 -0.008 0.000 2.447 372 K HA 0.289 4.608 4.320 -0.002 0.000 0.281 372 K C 0.215 176.902 176.600 0.146 0.000 1.031 372 K CA 0.242 56.506 56.287 -0.039 0.000 1.019 372 K CB 0.708 33.107 32.500 -0.169 0.000 0.918 372 K HN 0.113 nan 8.250 nan 0.000 0.476 373 M N 4.464 124.134 119.600 0.117 0.000 2.144 373 M HA 0.300 4.779 4.480 -0.002 0.000 0.356 373 M C -0.059 176.437 176.300 0.326 0.000 1.217 373 M CA -0.296 55.108 55.300 0.173 0.000 1.087 373 M CB 0.350 32.986 32.600 0.060 0.000 1.609 373 M HN 0.629 nan 8.290 nan 0.000 0.467 374 W N 3.617 124.956 121.300 0.065 0.000 2.967 374 W HA 0.780 5.439 4.660 -0.002 0.000 0.342 374 W C -1.196 175.244 176.519 -0.132 0.000 1.162 374 W CA -1.292 56.056 57.345 0.004 0.000 1.085 374 W CB 0.703 30.061 29.460 -0.171 0.000 1.460 374 W HN 0.886 nan 8.180 nan 0.000 0.584 375 c N -0.378 118.056 118.600 -0.278 0.000 3.318 375 c HA 0.875 5.444 4.570 -0.002 0.000 0.322 375 c C -0.146 173.441 174.090 -0.837 0.000 1.398 375 c CA -0.575 55.167 56.329 -0.978 0.000 1.339 375 c CB 1.032 43.211 42.510 -0.552 0.000 1.668 375 c HN 1.124 nan 8.230 nan 0.000 0.462 376 A N 0.819 122.664 122.820 -1.625 0.000 2.331 376 A HA 0.626 4.945 4.320 -0.002 0.000 0.283 376 A C 0.998 178.324 177.584 -0.429 0.000 1.142 376 A CA 0.455 52.090 52.037 -0.670 0.000 0.812 376 A CB 0.292 18.981 19.000 -0.520 0.000 1.074 376 A HN 1.855 nan 8.150 nan 0.000 0.497 377 T N -0.900 113.539 114.554 -0.192 0.000 3.206 377 T HA 0.302 4.651 4.350 -0.002 0.000 0.253 377 T C 0.465 175.118 174.700 -0.079 0.000 1.042 377 T CA 0.480 62.481 62.100 -0.166 0.000 0.931 377 T CB -0.316 68.460 68.868 -0.154 0.000 1.029 377 T HN 0.598 nan 8.240 nan 0.000 0.564 378 T N -0.318 114.220 114.554 -0.026 0.000 2.901 378 T HA 0.669 5.017 4.350 -0.002 0.000 0.293 378 T C 1.437 176.196 174.700 0.097 0.000 1.084 378 T CA -0.068 62.055 62.100 0.038 0.000 1.008 378 T CB 1.323 70.232 68.868 0.068 0.000 1.170 378 T HN 0.111 nan 8.240 nan 0.000 0.509 379 A N 2.799 125.685 122.820 0.109 0.000 1.879 379 A HA -0.128 4.191 4.320 -0.002 0.000 0.222 379 A C 0.968 178.699 177.584 0.245 0.000 1.368 379 A CA 2.228 54.357 52.037 0.154 0.000 0.707 379 A CB -1.024 18.048 19.000 0.120 0.000 0.846 379 A HN 0.886 nan 8.150 nan 0.000 0.468 380 N N -2.272 116.569 118.700 0.234 0.000 2.314 380 N HA 0.268 5.007 4.740 -0.002 0.000 0.304 380 N C 0.229 175.952 175.510 0.354 0.000 1.073 380 N CA -0.153 53.088 53.050 0.318 0.000 0.822 380 N CB 1.392 40.017 38.487 0.230 0.000 1.280 380 N HN 0.309 nan 8.380 nan 0.000 0.489 381 Y N 3.047 123.571 120.300 0.373 0.000 2.206 381 Y HA -0.035 4.514 4.550 -0.002 0.000 0.292 381 Y C 1.418 177.489 175.900 0.286 0.000 1.123 381 Y CA 1.654 59.969 58.100 0.358 0.000 1.142 381 Y CB -0.211 38.593 38.460 0.572 0.000 1.006 381 Y HN 0.557 nan 8.280 nan 0.000 0.518 382 D N 0.549 121.021 120.400 0.120 0.000 2.157 382 D HA -0.232 4.407 4.640 -0.002 0.000 0.191 382 D C 1.572 177.815 176.300 -0.095 0.000 1.004 382 D CA 2.105 56.067 54.000 -0.063 0.000 0.854 382 D CB -0.398 40.443 40.800 0.069 0.000 0.936 382 D HN 0.484 nan 8.370 nan 0.000 0.446 383 D N 0.083 120.481 120.400 -0.003 0.000 2.097 383 D HA -0.098 4.541 4.640 -0.002 0.000 0.197 383 D C 1.464 177.750 176.300 -0.023 0.000 0.984 383 D CA 1.184 55.184 54.000 -0.000 0.000 0.826 383 D CB -0.058 40.765 40.800 0.039 0.000 0.973 383 D HN 0.225 nan 8.370 nan 0.000 0.460 384 D N -0.946 119.448 120.400 -0.010 0.000 2.324 384 D HA 0.133 4.772 4.640 -0.002 0.000 0.212 384 D C 0.027 176.312 176.300 -0.025 0.000 0.984 384 D CA 0.023 54.025 54.000 0.003 0.000 0.885 384 D CB 0.293 41.123 40.800 0.050 0.000 0.996 384 D HN -0.080 nan 8.370 nan 0.000 0.505 385 R N 0.171 120.594 120.500 -0.129 0.000 3.336 385 R HA -0.177 4.162 4.340 -0.002 0.000 0.260 385 R C -0.747 175.713 176.300 0.267 0.000 1.032 385 R CA 0.503 56.484 56.100 -0.198 0.000 0.693 385 R CB -2.343 27.808 30.300 -0.249 0.000 1.134 385 R HN 0.293 nan 8.270 nan 0.000 0.433 386 K N 1.191 121.792 120.400 0.335 0.000 2.394 386 K HA 0.401 4.720 4.320 -0.002 0.000 0.260 386 K C 0.094 176.844 176.600 0.251 0.000 0.967 386 K CA -0.640 55.782 56.287 0.225 0.000 0.855 386 K CB 1.397 33.942 32.500 0.074 0.000 1.101 386 K HN 0.259 nan 8.250 nan 0.000 0.433 387 W N 1.110 122.348 121.300 -0.103 0.000 3.055 387 W HA 0.820 5.479 4.660 -0.002 0.000 0.340 387 W C -0.895 175.432 176.519 -0.320 0.000 1.180 387 W CA -1.272 55.914 57.345 -0.266 0.000 1.077 387 W CB 0.722 29.834 29.460 -0.580 0.000 1.479 387 W HN 0.629 nan 8.180 nan 0.000 0.593 388 G N 0.111 108.710 108.800 -0.335 0.000 2.673 388 G HA2 0.549 4.508 3.960 -0.002 0.000 0.292 388 G HA3 0.549 4.508 3.960 -0.002 0.000 0.292 388 G C -2.502 172.272 174.900 -0.211 0.000 1.450 388 G CA -0.968 43.780 45.100 -0.587 0.000 0.837 388 G HN 0.235 nan 8.290 nan 0.000 0.505 389 F N 0.414 120.312 119.950 -0.086 0.000 2.399 389 F HA 0.411 4.936 4.527 -0.002 0.000 0.342 389 F C 1.171 176.953 175.800 -0.030 0.000 1.106 389 F CA -0.854 57.174 58.000 0.048 0.000 1.196 389 F CB 0.996 40.014 39.000 0.030 0.000 1.163 389 F HN 0.324 nan 8.300 nan 0.000 0.547 390 c N 5.237 123.967 118.600 0.216 0.000 2.499 390 c HA 0.291 4.860 4.570 -0.002 0.000 0.386 390 c C -1.882 172.217 174.090 0.015 0.000 1.293 390 c CA -1.298 55.069 56.329 0.063 0.000 1.884 390 c CB -0.196 42.345 42.510 0.053 0.000 2.509 390 c HN 0.502 nan 8.230 nan 0.000 0.566 391 P HA 0.027 nan 4.420 nan 0.000 0.263 391 P C -0.097 177.138 177.300 -0.109 0.000 1.175 391 P CA 0.671 63.718 63.100 -0.087 0.000 0.761 391 P CB 0.523 32.154 31.700 -0.115 0.000 0.794 392 D N 2.400 122.711 120.400 -0.147 0.000 2.440 392 D HA 0.043 4.682 4.640 -0.002 0.000 0.282 392 D C 0.914 177.100 176.300 -0.191 0.000 1.189 392 D CA 0.143 54.044 54.000 -0.165 0.000 1.105 392 D CB -0.018 40.658 40.800 -0.206 0.000 1.173 392 D HN 0.183 nan 8.370 nan 0.000 0.577 393 Q N -0.550 119.113 119.800 -0.228 0.000 2.389 393 Q HA 0.190 4.529 4.340 -0.002 0.000 0.204 393 Q C 0.987 176.779 176.000 -0.348 0.000 0.944 393 Q CA 0.789 56.448 55.803 -0.240 0.000 0.908 393 Q CB -0.256 28.365 28.738 -0.195 0.000 1.002 393 Q HN 0.720 nan 8.270 nan 0.000 0.493 394 G N 0.888 109.378 108.800 -0.517 0.000 2.726 394 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.261 394 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.261 394 G C -0.991 173.400 174.900 -0.847 0.000 1.352 394 G CA -0.237 44.428 45.100 -0.724 0.000 0.906 394 G HN 0.274 nan 8.290 nan 0.000 0.566 395 Y N -0.061 119.992 120.300 -0.412 0.000 2.328 395 Y HA 0.564 5.112 4.550 -0.002 0.000 0.336 395 Y C 0.913 176.810 175.900 -0.005 0.000 0.960 395 Y CA -0.398 57.437 58.100 -0.441 0.000 1.134 395 Y CB 1.932 39.898 38.460 -0.822 0.000 1.166 395 Y HN 0.842 nan 8.280 nan 0.000 0.464 396 S N 4.281 120.146 115.700 0.274 0.000 2.589 396 S HA -0.049 4.420 4.470 -0.002 0.000 0.306 396 S C 1.270 176.075 174.600 0.342 0.000 1.221 396 S CA -0.579 57.799 58.200 0.297 0.000 1.159 396 S CB 0.016 63.434 63.200 0.365 0.000 0.990 396 S HN 0.755 nan 8.310 nan 0.000 0.514 397 L N 6.669 128.059 121.223 0.279 0.000 2.127 397 L HA 0.019 4.358 4.340 -0.002 0.000 0.211 397 L C 1.643 178.484 176.870 -0.048 0.000 1.089 397 L CA 2.002 56.869 54.840 0.044 0.000 0.757 397 L CB -1.314 40.630 42.059 -0.191 0.000 0.899 397 L HN 0.868 nan 8.230 nan 0.000 0.434 398 F N -0.261 119.640 119.950 -0.083 0.000 2.046 398 F HA -0.239 4.287 4.527 -0.002 0.000 0.297 398 F C 2.078 177.801 175.800 -0.128 0.000 1.123 398 F CA 2.106 60.037 58.000 -0.114 0.000 1.199 398 F CB -0.615 38.342 39.000 -0.071 0.000 0.972 398 F HN 0.053 nan 8.300 nan 0.000 0.474 399 L N -0.227 120.852 121.223 -0.239 0.000 1.989 399 L HA -0.244 4.095 4.340 -0.002 0.000 0.211 399 L C 2.468 179.205 176.870 -0.221 0.000 1.071 399 L CA 1.393 55.991 54.840 -0.402 0.000 0.749 399 L CB -1.112 40.965 42.059 0.030 0.000 0.890 399 L HN 0.084 nan 8.230 nan 0.000 0.431 400 V N 0.025 119.962 119.914 0.039 0.000 2.407 400 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 400 V C 2.679 178.777 176.094 0.008 0.000 1.055 400 V CA 1.844 64.199 62.300 0.092 0.000 1.049 400 V CB -0.725 31.273 31.823 0.292 0.000 0.662 400 V HN 0.492 nan 8.190 nan 0.000 0.455 401 A N -0.243 122.513 122.820 -0.108 0.000 1.872 401 A HA -0.017 4.302 4.320 -0.002 0.000 0.214 401 A C 2.468 179.577 177.584 -0.791 0.000 1.187 401 A CA 1.746 53.554 52.037 -0.382 0.000 0.614 401 A CB -0.881 17.894 19.000 -0.376 0.000 0.826 401 A HN 0.547 nan 8.150 nan 0.000 0.442 402 A N -0.498 121.952 122.820 -0.617 0.000 1.884 402 A HA -0.316 4.003 4.320 -0.002 0.000 0.219 402 A C 2.016 179.562 177.584 -0.063 0.000 1.197 402 A CA 2.466 54.225 52.037 -0.463 0.000 0.637 402 A CB -1.193 17.269 19.000 -0.897 0.000 0.827 402 A HN 0.821 nan 8.150 nan 0.000 0.450 403 H N -1.032 117.911 119.070 -0.213 0.000 2.253 403 H HA -0.174 4.380 4.556 -0.002 0.000 0.296 403 H C 2.354 177.608 175.328 -0.122 0.000 1.074 403 H CA 2.091 58.095 56.048 -0.073 0.000 1.263 403 H CB -0.036 29.666 29.762 -0.099 0.000 1.363 403 H HN 0.389 nan 8.280 nan 0.000 0.489 404 Q N -0.172 119.637 119.800 0.015 0.000 2.133 404 Q HA -0.174 4.165 4.340 -0.002 0.000 0.208 404 Q C 2.192 178.211 176.000 0.031 0.000 0.991 404 Q CA 1.389 57.159 55.803 -0.055 0.000 0.867 404 Q CB -0.513 27.988 28.738 -0.396 0.000 0.911 404 Q HN 0.523 nan 8.270 nan 0.000 0.417 405 F N -0.245 119.688 119.950 -0.028 0.000 2.407 405 F HA 0.040 4.566 4.527 -0.002 0.000 0.299 405 F C 2.332 178.034 175.800 -0.163 0.000 1.097 405 F CA 0.635 58.583 58.000 -0.086 0.000 1.422 405 F CB -1.308 37.516 39.000 -0.293 0.000 1.067 405 F HN 0.107 nan 8.300 nan 0.000 0.539 406 G N -0.562 108.210 108.800 -0.047 0.000 2.418 406 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 406 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 406 G C 1.658 176.348 174.900 -0.349 0.000 1.158 406 G CA 0.832 45.579 45.100 -0.588 0.000 0.771 406 G HN 0.305 nan 8.290 nan 0.000 0.545 407 H N 0.973 119.981 119.070 -0.103 0.000 2.293 407 H HA 0.008 4.563 4.556 -0.002 0.000 0.300 407 H C 2.997 178.310 175.328 -0.025 0.000 1.082 407 H CA 1.262 57.267 56.048 -0.072 0.000 1.308 407 H CB -0.807 28.925 29.762 -0.049 0.000 1.375 407 H HN 0.344 nan 8.280 nan 0.000 0.495 408 A N 1.075 124.030 122.820 0.224 0.000 2.042 408 A HA -0.197 4.122 4.320 -0.002 0.000 0.222 408 A C 2.228 180.035 177.584 0.371 0.000 1.167 408 A CA 1.892 54.113 52.037 0.306 0.000 0.649 408 A CB -0.386 18.862 19.000 0.412 0.000 0.809 408 A HN 0.227 nan 8.150 nan 0.000 0.457 409 M N -2.375 117.371 119.600 0.243 0.000 2.506 409 M HA 0.182 4.661 4.480 -0.002 0.000 0.260 409 M C 1.647 178.022 176.300 0.126 0.000 1.104 409 M CA 1.029 56.504 55.300 0.292 0.000 1.112 409 M CB -0.814 31.825 32.600 0.066 0.000 1.401 409 M HN 0.777 nan 8.290 nan 0.000 0.473 410 G N 0.176 108.970 108.800 -0.010 0.000 2.336 410 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.194 410 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.194 410 G C 0.154 175.026 174.900 -0.046 0.000 0.999 410 G CA -0.532 44.520 45.100 -0.080 0.000 0.669 410 G HN 0.354 nan 8.290 nan 0.000 0.482 411 L N 1.339 122.525 121.223 -0.063 0.000 2.483 411 L HA 0.459 4.797 4.340 -0.002 0.000 0.276 411 L C 0.540 177.440 176.870 0.051 0.000 1.213 411 L CA 0.058 54.855 54.840 -0.071 0.000 0.843 411 L CB 0.430 42.362 42.059 -0.211 0.000 1.107 411 L HN 0.111 nan 8.230 nan 0.000 0.487 412 E N 0.105 120.341 120.200 0.060 0.000 2.299 412 E HA 0.339 4.687 4.350 -0.002 0.000 0.260 412 E C -0.697 176.026 176.600 0.204 0.000 0.944 412 E CA -0.810 55.680 56.400 0.150 0.000 0.815 412 E CB 0.943 30.680 29.700 0.061 0.000 1.252 412 E HN 0.442 nan 8.360 nan 0.000 0.418 413 H N 0.134 119.314 119.070 0.183 0.000 3.038 413 H HA 0.084 4.639 4.556 -0.002 0.000 0.338 413 H C 0.550 175.982 175.328 0.172 0.000 1.041 413 H CA 0.151 56.310 56.048 0.185 0.000 1.394 413 H CB 0.592 30.500 29.762 0.242 0.000 1.357 413 H HN 0.289 nan 8.280 nan 0.000 0.600 414 S N 2.062 117.900 115.700 0.230 0.000 2.621 414 S HA 0.123 4.592 4.470 -0.002 0.000 0.302 414 S C 0.594 175.186 174.600 -0.015 0.000 1.093 414 S CA -0.937 57.304 58.200 0.069 0.000 1.017 414 S CB 2.338 65.561 63.200 0.038 0.000 1.077 414 S HN 0.767 nan 8.310 nan 0.000 0.517 415 Q N 0.061 119.719 119.800 -0.237 0.000 2.424 415 Q HA 0.115 4.454 4.340 -0.002 0.000 0.204 415 Q C -0.406 175.523 176.000 -0.119 0.000 0.933 415 Q CA 0.175 55.752 55.803 -0.376 0.000 0.929 415 Q CB 0.091 28.473 28.738 -0.593 0.000 1.037 415 Q HN 0.750 nan 8.270 nan 0.000 0.511 416 D N 1.224 121.588 120.400 -0.060 0.000 2.346 416 D HA 0.008 4.646 4.640 -0.002 0.000 0.260 416 D C -1.950 174.369 176.300 0.031 0.000 1.252 416 D CA -1.883 52.111 54.000 -0.011 0.000 0.895 416 D CB 1.314 42.109 40.800 -0.008 0.000 1.097 416 D HN -0.051 nan 8.370 nan 0.000 0.489 417 P HA 0.102 nan 4.420 nan 0.000 0.236 417 P C 1.109 178.445 177.300 0.059 0.000 1.177 417 P CA 0.405 63.556 63.100 0.085 0.000 0.773 417 P CB 0.414 32.173 31.700 0.100 0.000 0.878 418 G N -0.379 108.442 108.800 0.035 0.000 2.683 418 G HA2 0.180 4.139 3.960 -0.002 0.000 0.213 418 G HA3 0.180 4.139 3.960 -0.002 0.000 0.213 418 G C 0.591 175.508 174.900 0.028 0.000 1.142 418 G CA 0.209 45.319 45.100 0.017 0.000 0.793 418 G HN 0.371 nan 8.290 nan 0.000 0.534 419 A N 0.329 123.176 122.820 0.045 0.000 2.401 419 A HA 0.490 4.809 4.320 -0.002 0.000 0.259 419 A C 1.364 179.018 177.584 0.117 0.000 1.103 419 A CA -0.501 51.575 52.037 0.065 0.000 0.789 419 A CB 0.689 19.723 19.000 0.057 0.000 1.035 419 A HN 0.402 nan 8.150 nan 0.000 0.491 420 L N 2.486 123.811 121.223 0.169 0.000 2.127 420 L HA -0.122 4.217 4.340 -0.002 0.000 0.211 420 L C 1.608 178.545 176.870 0.112 0.000 1.089 420 L CA 1.926 56.910 54.840 0.241 0.000 0.757 420 L CB -0.363 41.894 42.059 0.330 0.000 0.899 420 L HN 0.667 nan 8.230 nan 0.000 0.434 421 M N 0.182 119.770 119.600 -0.020 0.000 2.633 421 M HA 0.259 4.738 4.480 -0.002 0.000 0.226 421 M C 0.862 177.137 176.300 -0.041 0.000 1.137 421 M CA 0.193 55.313 55.300 -0.300 0.000 1.020 421 M CB -1.715 30.797 32.600 -0.147 0.000 1.675 421 M HN 0.325 nan 8.290 nan 0.000 0.500 422 A N 1.298 124.191 122.820 0.122 0.000 2.462 422 A HA 0.298 4.617 4.320 -0.002 0.000 0.243 422 A C -1.364 176.272 177.584 0.087 0.000 1.076 422 A CA -0.922 51.191 52.037 0.128 0.000 0.773 422 A CB -0.162 18.920 19.000 0.136 0.000 1.010 422 A HN 0.177 nan 8.150 nan 0.000 0.493 423 P HA -0.110 nan 4.420 nan 0.000 0.214 423 P C 0.186 177.398 177.300 -0.148 0.000 1.163 423 P CA 0.987 63.872 63.100 -0.358 0.000 0.889 423 P CB -0.085 31.475 31.700 -0.234 0.000 0.790 424 I N -1.776 118.815 120.570 0.035 0.000 2.638 424 I HA 0.022 4.191 4.170 -0.002 0.000 0.286 424 I C 0.578 176.718 176.117 0.038 0.000 1.088 424 I CA -0.782 60.542 61.300 0.039 0.000 1.397 424 I CB 0.053 38.107 38.000 0.091 0.000 1.414 424 I HN -0.072 nan 8.210 nan 0.000 0.566 425 Y N 4.818 125.074 120.300 -0.072 0.000 2.304 425 Y HA 0.342 4.891 4.550 -0.002 0.000 0.328 425 Y C -0.303 175.634 175.900 0.060 0.000 1.123 425 Y CA -0.018 58.058 58.100 -0.039 0.000 1.218 425 Y CB 1.069 39.474 38.460 -0.091 0.000 1.207 425 Y HN 0.491 nan 8.280 nan 0.000 0.495 426 T N 7.049 121.119 114.554 -0.805 0.000 3.109 426 T HA 0.131 4.480 4.350 -0.002 0.000 0.311 426 T C -1.877 172.443 174.700 -0.633 0.000 1.011 426 T CA -0.487 61.272 62.100 -0.567 0.000 1.026 426 T CB 0.207 68.959 68.868 -0.194 0.000 1.047 426 T HN 0.518 nan 8.240 nan 0.000 0.448 427 Y N 2.854 122.841 120.300 -0.521 0.000 2.359 427 Y HA 0.506 5.055 4.550 -0.002 0.000 0.330 427 Y C 0.014 175.884 175.900 -0.051 0.000 1.143 427 Y CA -0.163 57.818 58.100 -0.199 0.000 1.318 427 Y CB 0.817 39.291 38.460 0.022 0.000 1.234 427 Y HN 0.512 nan 8.280 nan 0.000 0.522 428 T N 7.989 122.161 114.554 -0.637 0.000 2.963 428 T HA 0.163 4.512 4.350 -0.002 0.000 0.328 428 T C 0.761 175.050 174.700 -0.685 0.000 1.048 428 T CA -0.783 60.993 62.100 -0.539 0.000 1.033 428 T CB 1.076 69.899 68.868 -0.075 0.000 1.010 428 T HN 0.715 nan 8.240 nan 0.000 0.469 429 K N 3.473 123.370 120.400 -0.838 0.000 2.044 429 K HA -0.184 4.135 4.320 -0.002 0.000 0.224 429 K C 0.328 176.875 176.600 -0.089 0.000 1.056 429 K CA 1.888 57.965 56.287 -0.350 0.000 0.962 429 K CB -0.001 32.418 32.500 -0.136 0.000 0.730 429 K HN 0.406 nan 8.250 nan 0.000 0.453 430 N N 0.361 119.021 118.700 -0.066 0.000 2.564 430 N HA 0.121 4.860 4.740 -0.002 0.000 0.248 430 N C -1.064 174.477 175.510 0.050 0.000 0.986 430 N CA -0.470 52.586 53.050 0.010 0.000 0.921 430 N CB 0.570 39.049 38.487 -0.014 0.000 1.136 430 N HN 0.114 nan 8.380 nan 0.000 0.509 431 F N 2.216 122.169 119.950 0.006 0.000 2.490 431 F HA 0.276 4.802 4.527 -0.002 0.000 0.336 431 F C 0.664 176.477 175.800 0.023 0.000 1.178 431 F CA 0.075 58.106 58.000 0.052 0.000 1.301 431 F CB 0.710 39.857 39.000 0.245 0.000 1.175 431 F HN 0.295 nan 8.300 nan 0.000 0.593 432 R N 5.981 125.784 120.500 -1.161 0.000 2.536 432 R HA 0.302 4.641 4.340 -0.002 0.000 0.269 432 R C -1.889 173.748 176.300 -1.105 0.000 1.113 432 R CA -0.807 54.816 56.100 -0.795 0.000 0.948 432 R CB 1.124 31.190 30.300 -0.389 0.000 1.237 432 R HN 0.825 nan 8.270 nan 0.000 0.441 433 L N 2.748 123.594 121.223 -0.629 0.000 2.455 433 L HA 0.082 4.421 4.340 -0.002 0.000 0.272 433 L C 0.686 177.405 176.870 -0.251 0.000 1.174 433 L CA 0.475 55.084 54.840 -0.385 0.000 0.869 433 L CB 1.339 43.291 42.059 -0.179 0.000 1.130 433 L HN 0.631 nan 8.230 nan 0.000 0.474 434 S N 2.399 117.999 115.700 -0.166 0.000 2.564 434 S HA -0.020 4.449 4.470 -0.002 0.000 0.278 434 S C 0.899 175.482 174.600 -0.028 0.000 1.333 434 S CA -0.193 57.955 58.200 -0.087 0.000 1.048 434 S CB 1.241 64.420 63.200 -0.035 0.000 0.900 434 S HN 0.772 nan 8.310 nan 0.000 0.505 435 Q N 2.339 122.124 119.800 -0.025 0.000 2.096 435 Q HA -0.262 4.077 4.340 -0.002 0.000 0.208 435 Q C 1.448 177.465 176.000 0.029 0.000 0.993 435 Q CA 2.617 58.421 55.803 0.002 0.000 0.862 435 Q CB -0.380 28.355 28.738 -0.005 0.000 0.915 435 Q HN 0.947 nan 8.270 nan 0.000 0.416 436 D N 0.074 120.489 120.400 0.025 0.000 2.133 436 D HA -0.219 4.420 4.640 -0.002 0.000 0.192 436 D C 1.353 177.701 176.300 0.080 0.000 1.001 436 D CA 1.959 55.982 54.000 0.039 0.000 0.844 436 D CB -0.211 40.605 40.800 0.027 0.000 0.944 436 D HN 0.342 nan 8.370 nan 0.000 0.447 437 D N -0.129 120.337 120.400 0.109 0.000 2.084 437 D HA -0.140 4.499 4.640 -0.002 0.000 0.194 437 D C 2.405 178.858 176.300 0.256 0.000 0.990 437 D CA 0.875 55.007 54.000 0.219 0.000 0.826 437 D CB -0.373 40.579 40.800 0.252 0.000 0.971 437 D HN 0.395 nan 8.370 nan 0.000 0.453 438 I N 1.143 121.817 120.570 0.173 0.000 2.264 438 I HA -0.257 3.912 4.170 -0.002 0.000 0.248 438 I C 2.554 178.759 176.117 0.146 0.000 1.111 438 I CA 1.074 62.475 61.300 0.168 0.000 1.382 438 I CB -0.266 37.790 38.000 0.094 0.000 1.060 438 I HN -0.029 nan 8.210 nan 0.000 0.418 439 K N 1.318 121.781 120.400 0.104 0.000 2.097 439 K HA -0.133 4.186 4.320 -0.002 0.000 0.205 439 K C 2.091 178.742 176.600 0.086 0.000 1.050 439 K CA 1.539 57.873 56.287 0.079 0.000 0.938 439 K CB -0.259 32.271 32.500 0.050 0.000 0.718 439 K HN 0.378 nan 8.250 nan 0.000 0.442 440 G N 1.584 110.446 108.800 0.103 0.000 2.434 440 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.214 440 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.214 440 G C 1.412 176.374 174.900 0.102 0.000 1.202 440 G CA 0.656 45.807 45.100 0.085 0.000 0.788 440 G HN 0.309 nan 8.290 nan 0.000 0.539 441 I N 0.844 121.517 120.570 0.172 0.000 2.286 441 I HA -0.109 4.060 4.170 -0.002 0.000 0.248 441 I C 2.792 179.066 176.117 0.263 0.000 1.115 441 I CA 1.301 62.725 61.300 0.206 0.000 1.392 441 I CB -0.335 37.836 38.000 0.285 0.000 1.065 441 I HN 0.270 nan 8.210 nan 0.000 0.418 442 Q N -0.084 119.841 119.800 0.209 0.000 2.083 442 Q HA -0.233 4.106 4.340 -0.002 0.000 0.198 442 Q C 1.999 178.064 176.000 0.108 0.000 0.969 442 Q CA 1.578 57.484 55.803 0.173 0.000 0.838 442 Q CB -0.363 28.456 28.738 0.137 0.000 0.900 442 Q HN 0.726 nan 8.270 nan 0.000 0.436 443 E N 0.675 120.917 120.200 0.071 0.000 2.267 443 E HA -0.214 4.135 4.350 -0.002 0.000 0.197 443 E C 1.717 178.306 176.600 -0.018 0.000 0.998 443 E CA 0.820 57.233 56.400 0.022 0.000 0.830 443 E CB -0.011 29.694 29.700 0.010 0.000 0.751 443 E HN 0.224 nan 8.360 nan 0.000 0.491 444 L N -0.940 120.273 121.223 -0.017 0.000 2.253 444 L HA 0.096 4.435 4.340 -0.002 0.000 0.205 444 L C 1.049 177.714 176.870 -0.342 0.000 1.078 444 L CA 1.040 55.773 54.840 -0.178 0.000 0.805 444 L CB 0.234 42.188 42.059 -0.175 0.000 0.963 444 L HN 0.117 nan 8.230 nan 0.000 0.459 445 Y N -0.866 119.450 120.300 0.027 0.000 2.453 445 Y HA 0.551 5.100 4.550 -0.002 0.000 0.247 445 Y C 1.180 177.104 175.900 0.040 0.000 1.124 445 Y CA 0.023 58.147 58.100 0.039 0.000 1.243 445 Y CB 0.276 38.773 38.460 0.063 0.000 1.213 445 Y HN 0.082 nan 8.280 nan 0.000 0.523 446 G N 1.187 110.081 108.800 0.156 0.000 2.846 446 G HA2 0.029 3.988 3.960 -0.002 0.000 0.660 446 G HA3 0.029 3.988 3.960 -0.002 0.000 0.660 446 G C -0.019 174.960 174.900 0.133 0.000 1.464 446 G CA -0.737 44.430 45.100 0.111 0.000 0.891 446 G HN 0.570 nan 8.290 nan 0.000 0.552 447 A N 0.330 123.209 122.820 0.099 0.000 2.327 447 A HA 0.788 5.107 4.320 -0.002 0.000 0.255 447 A C 1.398 179.035 177.584 0.089 0.000 1.099 447 A CA 1.252 53.347 52.037 0.097 0.000 0.801 447 A CB 0.373 19.417 19.000 0.072 0.000 1.062 447 A HN 2.531 nan 8.150 nan 0.000 0.496 448 S N 0.618 116.369 115.700 0.084 0.000 2.552 448 S HA 0.267 4.736 4.470 -0.002 0.000 0.289 448 S C -2.262 172.369 174.600 0.053 0.000 1.304 448 S CA -0.914 57.327 58.200 0.067 0.000 1.063 448 S CB -0.410 62.829 63.200 0.065 0.000 0.848 448 S HN 0.451 nan 8.310 nan 0.000 0.499 449 P HA 0.122 nan 4.420 nan 0.000 0.267 449 P C -0.789 176.530 177.300 0.032 0.000 1.205 449 P CA -0.177 62.945 63.100 0.036 0.000 0.765 449 P CB 0.203 31.921 31.700 0.030 0.000 0.828 450 D N 4.209 124.627 120.400 0.029 0.000 2.359 450 D HA 0.078 4.717 4.640 -0.002 0.000 0.250 450 D C -0.014 176.298 176.300 0.021 0.000 1.264 450 D CA -0.085 53.930 54.000 0.025 0.000 0.911 450 D CB 0.457 41.271 40.800 0.023 0.000 1.056 450 D HN 0.321 nan 8.370 nan 0.000 0.499 451 I N 2.366 122.948 120.570 0.021 0.000 2.308 451 I HA 0.022 4.191 4.170 -0.002 0.000 0.293 451 I C 0.400 176.526 176.117 0.016 0.000 1.078 451 I CA 0.027 61.338 61.300 0.018 0.000 1.292 451 I CB -0.195 37.816 38.000 0.019 0.000 1.423 451 I HN 0.413 nan 8.210 nan 0.000 0.493 452 D N 0.000 120.408 120.400 0.014 0.000 6.856 452 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 452 D CA 0.000 54.008 54.000 0.013 0.000 0.868 452 D CB 0.000 40.807 40.800 0.012 0.000 0.688 452 D HN 0.000 nan 8.370 nan 0.000 0.683