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 2zg6_1_A DATA FIRST_RESID 2 DATA SEQUENCE KYKAVLVDFG NTLVGFKPVF YEKVYQVLKD NGYDLDLRKV FRAYAKAXGX DATA SEQUENCE INYXXXXXLE HVDPKDFLYI LGIYPSERLV KELKEADIRD GEAFLYDDTL DATA SEQUENCE EFLEGLKSNG YKLALVSNAS PRVKTLLEKF DLKKYFDALA XXXXXXXXXX DATA SEQUENCE XPKIFGFALA KVGYPAVHVG DIYELDYIGA KRSYVDPILL DRYDFYPDVR DATA SEQUENCE DRVKNLREAL QKIEEXN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.419 176.600 -0.301 0.000 0.988 2 K CA 0.000 56.153 56.287 -0.223 0.000 0.838 2 K CB 0.000 32.327 32.500 -0.288 0.000 1.064 3 Y N 2.994 123.326 120.300 0.054 0.000 2.353 3 Y HA 0.346 4.898 4.550 0.004 0.000 0.340 3 Y C 0.795 176.735 175.900 0.066 0.000 0.972 3 Y CA -0.342 57.820 58.100 0.104 0.000 1.157 3 Y CB 1.651 40.227 38.460 0.194 0.000 1.157 3 Y HN 0.015 nan 8.280 nan 0.000 0.495 4 K N 2.352 122.837 120.400 0.141 0.000 2.296 4 K HA 0.306 4.628 4.320 0.004 0.000 0.200 4 K C 0.275 176.957 176.600 0.137 0.000 1.048 4 K CA 0.699 57.010 56.287 0.039 0.000 0.966 4 K CB 0.322 32.801 32.500 -0.034 0.000 0.754 4 K HN 0.596 nan 8.250 nan 0.000 0.466 5 A N 0.580 123.559 122.820 0.265 0.000 2.574 5 A HA 0.557 4.879 4.320 0.004 0.000 0.297 5 A C -1.371 176.343 177.584 0.218 0.000 1.062 5 A CA -0.683 51.490 52.037 0.227 0.000 0.686 5 A CB 1.840 20.916 19.000 0.127 0.000 1.285 5 A HN -0.100 nan 8.150 nan 0.000 0.403 6 V N 2.205 122.200 119.914 0.136 0.000 2.531 6 V HA 0.487 4.609 4.120 0.004 0.000 0.301 6 V C -0.553 175.585 176.094 0.074 0.000 1.034 6 V CA -0.345 61.990 62.300 0.059 0.000 0.865 6 V CB 1.426 33.212 31.823 -0.060 0.000 0.995 6 V HN 0.744 nan 8.190 nan 0.000 0.424 7 L N 5.153 126.393 121.223 0.029 0.000 2.309 7 L HA 0.804 5.146 4.340 0.004 0.000 0.282 7 L C -0.691 176.159 176.870 -0.033 0.000 1.036 7 L CA -0.795 54.004 54.840 -0.067 0.000 0.806 7 L CB 1.715 43.605 42.059 -0.283 0.000 1.220 7 L HN 0.329 nan 8.230 nan 0.000 0.429 8 V N 0.932 120.877 119.914 0.052 0.000 2.709 8 V HA 0.348 4.470 4.120 0.004 0.000 0.308 8 V C -0.484 175.702 176.094 0.155 0.000 1.062 8 V CA -0.854 61.549 62.300 0.172 0.000 0.901 8 V CB 2.221 34.234 31.823 0.317 0.000 1.003 8 V HN 0.630 nan 8.190 nan 0.000 0.425 9 D N 0.839 121.382 120.400 0.237 0.000 2.414 9 D HA 0.280 4.922 4.640 0.004 0.000 0.251 9 D C 0.228 176.689 176.300 0.267 0.000 1.252 9 D CA -0.063 54.090 54.000 0.256 0.000 0.999 9 D CB 1.063 42.016 40.800 0.256 0.000 1.093 9 D HN 0.422 nan 8.370 nan 0.000 0.515 10 F N -0.057 119.961 119.950 0.113 0.000 2.478 10 F HA 0.311 4.840 4.527 0.004 0.000 0.260 10 F C 1.190 177.084 175.800 0.156 0.000 0.974 10 F CA 0.460 58.530 58.000 0.117 0.000 1.075 10 F CB -0.517 38.545 39.000 0.103 0.000 1.165 10 F HN 0.310 nan 8.300 nan 0.000 0.692 11 G N 0.791 109.725 108.800 0.225 0.000 2.432 11 G HA2 0.117 4.080 3.960 0.004 0.000 0.239 11 G HA3 0.117 4.080 3.960 0.004 0.000 0.239 11 G C 0.062 175.053 174.900 0.151 0.000 1.291 11 G CA 0.314 45.519 45.100 0.176 0.000 0.863 11 G HN 0.586 nan 8.290 nan 0.000 0.560 12 N N -0.055 118.753 118.700 0.181 0.000 2.809 12 N HA -0.203 4.539 4.740 0.004 0.000 0.244 12 N C 1.357 176.881 175.510 0.023 0.000 1.018 12 N CA 2.047 55.226 53.050 0.215 0.000 0.917 12 N CB -1.002 37.626 38.487 0.234 0.000 1.130 12 N HN 0.568 nan 8.380 nan 0.000 0.591 13 T N -0.908 113.670 114.554 0.041 0.000 3.286 13 T HA 0.258 4.610 4.350 0.004 0.000 0.237 13 T C 1.633 176.311 174.700 -0.037 0.000 0.969 13 T CA 0.302 62.361 62.100 -0.068 0.000 1.298 13 T CB 0.136 69.007 68.868 0.006 0.000 1.053 13 T HN -0.066 nan 8.240 nan 0.000 0.402 14 L N 0.728 121.945 121.223 -0.010 0.000 2.221 14 L HA 0.377 4.720 4.340 0.004 0.000 0.202 14 L C 0.356 177.109 176.870 -0.196 0.000 1.074 14 L CA 0.861 55.685 54.840 -0.026 0.000 0.795 14 L CB -0.107 41.954 42.059 0.003 0.000 0.960 14 L HN 0.070 nan 8.230 nan 0.000 0.458 15 V N -0.886 118.683 119.914 -0.575 0.000 2.656 15 V HA 0.760 4.882 4.120 0.004 0.000 0.307 15 V C 0.244 175.648 176.094 -1.151 0.000 1.051 15 V CA -0.731 60.925 62.300 -1.073 0.000 0.893 15 V CB 1.464 32.528 31.823 -1.266 0.000 0.999 15 V HN 0.233 nan 8.190 nan 0.000 0.426 16 G N 2.265 109.939 108.800 -1.876 0.000 2.491 16 G HA2 0.767 4.729 3.960 0.004 0.000 0.327 16 G HA3 0.767 4.729 3.960 0.004 0.000 0.327 16 G C -1.522 172.315 174.900 -1.772 0.000 1.189 16 G CA -0.352 43.705 45.100 -1.738 0.000 0.956 16 G HN 0.382 nan 8.290 nan 0.000 0.491 17 F N -0.339 119.346 119.950 -0.441 0.000 2.578 17 F HA 0.576 5.105 4.527 0.003 0.000 0.311 17 F C 0.280 176.183 175.800 0.171 0.000 1.094 17 F CA -0.799 57.196 58.000 -0.007 0.000 0.923 17 F CB 2.880 41.985 39.000 0.174 0.000 1.230 17 F HN 0.547 nan 8.300 nan 0.000 0.450 18 K N 1.425 121.941 120.400 0.194 0.000 2.512 18 K HA 0.663 4.985 4.320 0.004 0.000 0.263 18 K C -3.496 172.758 176.600 -0.578 0.000 0.966 18 K CA -2.165 53.941 56.287 -0.302 0.000 0.851 18 K CB 2.470 34.427 32.500 -0.904 0.000 1.395 18 K HN 0.114 nan 8.250 nan 0.000 0.440 19 P HA -0.011 nan 4.420 nan 0.000 0.271 19 P C 0.992 178.190 177.300 -0.169 0.000 1.218 19 P CA -0.501 62.187 63.100 -0.688 0.000 0.780 19 P CB 0.795 32.148 31.700 -0.579 0.000 0.901 20 V N 1.560 121.391 119.914 -0.138 0.000 2.295 20 V HA -0.194 3.929 4.120 0.004 0.000 0.246 20 V C 1.136 176.937 176.094 -0.488 0.000 1.049 20 V CA 1.850 63.984 62.300 -0.276 0.000 1.024 20 V CB -1.068 30.517 31.823 -0.396 0.000 0.648 20 V HN 0.425 nan 8.190 nan 0.000 0.447 21 F N 0.410 120.302 119.950 -0.097 0.000 2.640 21 F HA 0.267 4.795 4.527 0.003 0.000 0.331 21 F C 1.341 177.015 175.800 -0.210 0.000 1.200 21 F CA -1.017 56.855 58.000 -0.214 0.000 1.278 21 F CB -0.800 38.115 39.000 -0.142 0.000 1.571 21 F HN 0.250 nan 8.300 nan 0.000 0.576 22 Y N -1.289 119.031 120.300 0.032 0.000 2.274 22 Y HA -0.150 4.403 4.550 0.005 0.000 0.290 22 Y C 2.033 178.025 175.900 0.153 0.000 1.145 22 Y CA 1.352 59.503 58.100 0.085 0.000 1.203 22 Y CB -0.515 38.048 38.460 0.173 0.000 0.984 22 Y HN 0.274 nan 8.280 nan 0.000 0.533 23 E N 1.279 121.353 120.200 -0.211 0.000 2.152 23 E HA -0.119 4.233 4.350 0.004 0.000 0.192 23 E C 2.002 178.688 176.600 0.143 0.000 0.983 23 E CA 1.103 57.516 56.400 0.021 0.000 0.818 23 E CB -0.086 29.528 29.700 -0.144 0.000 0.758 23 E HN 0.329 nan 8.360 nan 0.000 0.467 24 K N -0.314 120.127 120.400 0.068 0.000 2.025 24 K HA -0.023 4.300 4.320 0.004 0.000 0.207 24 K C 1.911 178.573 176.600 0.103 0.000 1.049 24 K CA 1.334 57.668 56.287 0.078 0.000 0.933 24 K CB -0.559 31.963 32.500 0.037 0.000 0.714 24 K HN 0.074 nan 8.250 nan 0.000 0.438 25 V N 0.706 120.691 119.914 0.119 0.000 2.287 25 V HA -0.268 3.855 4.120 0.004 0.000 0.248 25 V C 2.105 178.306 176.094 0.178 0.000 1.053 25 V CA 2.122 64.495 62.300 0.121 0.000 1.027 25 V CB -0.722 31.148 31.823 0.078 0.000 0.646 25 V HN 0.415 nan 8.190 nan 0.000 0.447 26 Y N 1.215 121.585 120.300 0.115 0.000 2.128 26 Y HA -0.344 4.206 4.550 -0.001 0.000 0.284 26 Y C 2.638 178.592 175.900 0.091 0.000 1.154 26 Y CA 2.455 60.621 58.100 0.111 0.000 1.149 26 Y CB -0.302 38.218 38.460 0.100 0.000 0.976 26 Y HN 0.300 nan 8.280 nan 0.000 0.505 27 Q N 0.019 119.858 119.800 0.065 0.000 2.167 27 Q HA -0.091 4.251 4.340 0.004 0.000 0.202 27 Q C 2.048 178.009 176.000 -0.065 0.000 0.970 27 Q CA 1.833 57.613 55.803 -0.039 0.000 0.855 27 Q CB -0.457 28.344 28.738 0.105 0.000 0.911 27 Q HN 0.453 nan 8.270 nan 0.000 0.438 28 V N 0.142 120.053 119.914 -0.005 0.000 2.379 28 V HA -0.218 3.905 4.120 0.004 0.000 0.245 28 V C 2.200 178.314 176.094 0.033 0.000 1.044 28 V CA 1.481 63.793 62.300 0.020 0.000 1.036 28 V CB -0.485 31.366 31.823 0.047 0.000 0.664 28 V HN 0.370 nan 8.190 nan 0.000 0.453 29 L N -0.070 121.173 121.223 0.033 0.000 1.989 29 L HA -0.246 4.096 4.340 0.004 0.000 0.211 29 L C 2.603 179.515 176.870 0.069 0.000 1.071 29 L CA 2.194 57.090 54.840 0.093 0.000 0.749 29 L CB -0.652 41.449 42.059 0.069 0.000 0.890 29 L HN 0.309 nan 8.230 nan 0.000 0.431 30 K N 0.134 120.450 120.400 -0.140 0.000 2.009 30 K HA -0.237 4.085 4.320 0.004 0.000 0.210 30 K C 1.720 178.270 176.600 -0.082 0.000 1.049 30 K CA 2.054 58.235 56.287 -0.176 0.000 0.929 30 K CB -0.108 32.160 32.500 -0.387 0.000 0.714 30 K HN 0.234 nan 8.250 nan 0.000 0.440 31 D N 0.702 121.067 120.400 -0.059 0.000 2.190 31 D HA -0.147 4.496 4.640 0.004 0.000 0.200 31 D C 0.798 177.094 176.300 -0.007 0.000 0.992 31 D CA 1.203 55.188 54.000 -0.025 0.000 0.854 31 D CB -0.367 40.428 40.800 -0.009 0.000 0.936 31 D HN 0.340 nan 8.370 nan 0.000 0.462 32 N N -0.706 118.016 118.700 0.038 0.000 2.313 32 N HA 0.286 5.028 4.740 0.004 0.000 0.207 32 N C 0.808 176.261 175.510 -0.095 0.000 1.141 32 N CA 0.502 53.588 53.050 0.061 0.000 0.830 32 N CB 0.893 39.502 38.487 0.202 0.000 1.008 32 N HN 0.131 nan 8.380 nan 0.000 0.481 33 G N -0.109 108.592 108.800 -0.166 0.000 2.137 33 G HA2 -0.292 3.670 3.960 0.004 0.000 0.237 33 G HA3 -0.292 3.670 3.960 0.004 0.000 0.237 33 G C -0.719 173.846 174.900 -0.559 0.000 1.002 33 G CA -0.250 44.640 45.100 -0.349 0.000 0.702 33 G HN 0.403 nan 8.290 nan 0.000 0.515 34 Y N 0.514 120.788 120.300 -0.043 0.000 2.555 34 Y HA 0.494 5.046 4.550 0.003 0.000 0.326 34 Y C -0.082 175.772 175.900 -0.076 0.000 0.984 34 Y CA -1.469 56.606 58.100 -0.042 0.000 1.298 34 Y CB 1.379 39.821 38.460 -0.030 0.000 1.094 34 Y HN 0.067 nan 8.280 nan 0.000 0.500 35 D N 4.579 124.998 120.400 0.031 0.000 2.411 35 D HA 0.371 5.013 4.640 0.004 0.000 0.225 35 D C -0.940 175.401 176.300 0.067 0.000 1.156 35 D CA 0.177 54.175 54.000 -0.003 0.000 0.874 35 D CB 0.432 41.233 40.800 0.002 0.000 1.034 35 D HN 0.509 nan 8.370 nan 0.000 0.502 36 L N 2.879 124.153 121.223 0.086 0.000 2.362 36 L HA 0.347 4.689 4.340 0.004 0.000 0.271 36 L C 0.405 177.413 176.870 0.230 0.000 1.002 36 L CA -1.208 53.707 54.840 0.125 0.000 0.818 36 L CB 1.922 44.041 42.059 0.099 0.000 1.298 36 L HN 0.298 nan 8.230 nan 0.000 0.420 37 D N 1.413 121.901 120.400 0.148 0.000 2.433 37 D HA 0.085 4.727 4.640 0.004 0.000 0.255 37 D C 0.741 177.016 176.300 -0.041 0.000 1.226 37 D CA -0.480 53.581 54.000 0.101 0.000 1.015 37 D CB 0.825 41.633 40.800 0.013 0.000 1.091 37 D HN 0.177 nan 8.370 nan 0.000 0.527 38 L N -0.228 120.848 121.223 -0.245 0.000 2.217 38 L HA 0.085 4.427 4.340 0.004 0.000 0.211 38 L C 2.458 178.704 176.870 -1.041 0.000 1.107 38 L CA 1.256 55.748 54.840 -0.579 0.000 0.783 38 L CB -0.947 40.713 42.059 -0.665 0.000 0.919 38 L HN 0.422 nan 8.230 nan 0.000 0.442 39 R N -0.663 119.443 120.500 -0.657 0.000 2.091 39 R HA -0.165 4.177 4.340 0.004 0.000 0.238 39 R C 2.040 178.018 176.300 -0.536 0.000 1.136 39 R CA 1.145 56.908 56.100 -0.562 0.000 0.959 39 R CB -0.190 30.068 30.300 -0.069 0.000 0.856 39 R HN 0.183 nan 8.270 nan 0.000 0.437 40 K N 0.183 120.428 120.400 -0.259 0.000 2.103 40 K HA -0.027 4.295 4.320 0.004 0.000 0.204 40 K C 2.121 178.658 176.600 -0.105 0.000 1.052 40 K CA 0.845 57.048 56.287 -0.141 0.000 0.945 40 K CB -0.440 32.047 32.500 -0.022 0.000 0.722 40 K HN 0.069 nan 8.250 nan 0.000 0.443 41 V N 1.332 121.215 119.914 -0.052 0.000 2.295 41 V HA -0.224 3.899 4.120 0.004 0.000 0.246 41 V C 2.217 178.518 176.094 0.346 0.000 1.049 41 V CA 1.643 64.072 62.300 0.216 0.000 1.024 41 V CB -0.567 31.402 31.823 0.244 0.000 0.648 41 V HN 0.037 nan 8.190 nan 0.000 0.447 42 F N 0.328 120.240 119.950 -0.064 0.000 2.186 42 F HA -0.046 4.482 4.527 0.003 0.000 0.299 42 F C 2.496 178.258 175.800 -0.064 0.000 1.090 42 F CA 1.271 59.234 58.000 -0.061 0.000 1.307 42 F CB -1.162 37.704 39.000 -0.224 0.000 1.019 42 F HN 0.087 nan 8.300 nan 0.000 0.489 43 R N 0.742 121.141 120.500 -0.169 0.000 2.080 43 R HA -0.184 4.158 4.340 0.004 0.000 0.236 43 R C 2.288 178.630 176.300 0.069 0.000 1.137 43 R CA 1.753 57.836 56.100 -0.028 0.000 0.943 43 R CB -0.533 29.665 30.300 -0.171 0.000 0.846 43 R HN 0.222 nan 8.270 nan 0.000 0.431 44 A N -0.317 122.529 122.820 0.042 0.000 1.930 44 A HA -0.192 4.130 4.320 0.004 0.000 0.217 44 A C 2.023 179.804 177.584 0.330 0.000 1.175 44 A CA 1.149 53.220 52.037 0.057 0.000 0.627 44 A CB -0.778 18.124 19.000 -0.165 0.000 0.815 44 A HN 0.604 nan 8.150 nan 0.000 0.443 45 Y N 0.454 121.004 120.300 0.416 0.000 2.242 45 Y HA -0.047 4.506 4.550 0.005 0.000 0.291 45 Y C 2.650 178.686 175.900 0.226 0.000 1.137 45 Y CA 1.102 59.437 58.100 0.391 0.000 1.181 45 Y CB -0.298 38.342 38.460 0.301 0.000 0.989 45 Y HN 0.318 nan 8.280 nan 0.000 0.527 46 A N 0.219 123.268 122.820 0.382 0.000 1.933 46 A HA -0.160 4.163 4.320 0.004 0.000 0.218 46 A C 2.140 179.781 177.584 0.094 0.000 1.175 46 A CA 1.645 53.850 52.037 0.281 0.000 0.628 46 A CB -0.387 18.886 19.000 0.454 0.000 0.814 46 A HN 0.274 nan 8.150 nan 0.000 0.444 47 K N 0.567 121.035 120.400 0.113 0.000 2.057 47 K HA 0.093 4.415 4.320 0.004 0.000 0.206 47 K C 1.429 178.041 176.600 0.021 0.000 1.050 47 K CA 0.902 57.230 56.287 0.069 0.000 0.935 47 K CB -1.428 31.113 32.500 0.069 0.000 0.715 47 K HN 0.489 nan 8.250 nan 0.000 0.439 53 N N 3.726 122.401 118.700 -0.041 0.000 3.105 53 N HA 0.649 5.391 4.740 0.004 0.000 0.309 53 N C 0.963 176.451 175.510 -0.036 0.000 1.291 53 N CA 1.018 54.046 53.050 -0.036 0.000 1.153 53 N CB -1.067 37.402 38.487 -0.030 0.000 1.447 53 N HN 2.670 nan 8.380 nan 0.000 0.555 61 E N -1.183 118.712 120.200 -0.508 0.000 2.067 61 E HA 0.264 4.616 4.350 0.004 0.000 0.194 61 E C 0.312 176.838 176.600 -0.123 0.000 0.950 61 E CA 0.385 56.643 56.400 -0.236 0.000 0.872 61 E CB -0.105 29.528 29.700 -0.112 0.000 0.877 61 E HN 0.767 nan 8.360 nan 0.000 0.470 62 H N 0.926 119.986 119.070 -0.016 0.000 2.794 62 H HA -0.084 4.475 4.556 0.004 0.000 0.324 62 H C -0.269 175.028 175.328 -0.051 0.000 1.037 62 H CA -0.314 55.729 56.048 -0.008 0.000 1.062 62 H CB -1.567 28.201 29.762 0.009 0.000 1.622 62 H HN 0.268 nan 8.280 nan 0.000 0.371 63 V N 0.010 119.929 119.914 0.008 0.000 2.872 63 V HA 0.061 4.183 4.120 0.004 0.000 0.307 63 V C 0.730 176.809 176.094 -0.026 0.000 1.072 63 V CA 0.248 62.481 62.300 -0.111 0.000 1.148 63 V CB 1.587 33.173 31.823 -0.395 0.000 0.954 63 V HN 0.576 nan 8.190 nan 0.000 0.490 64 D N 5.136 125.523 120.400 -0.021 0.000 2.264 64 D HA 0.412 5.054 4.640 0.004 0.000 0.250 64 D C -1.364 174.966 176.300 0.050 0.000 1.113 64 D CA -1.981 52.026 54.000 0.011 0.000 0.871 64 D CB 1.792 42.592 40.800 0.000 0.000 1.167 64 D HN 0.454 nan 8.370 nan 0.000 0.447 65 P HA -0.110 nan 4.420 nan 0.000 0.223 65 P C 0.693 178.091 177.300 0.163 0.000 1.151 65 P CA 0.998 64.177 63.100 0.132 0.000 0.787 65 P CB 0.311 32.063 31.700 0.087 0.000 0.788 66 K N -0.213 120.238 120.400 0.084 0.000 2.062 66 K HA -0.076 4.246 4.320 0.004 0.000 0.205 66 K C 1.741 178.398 176.600 0.096 0.000 1.051 66 K CA 1.153 57.475 56.287 0.059 0.000 0.941 66 K CB -0.342 32.163 32.500 0.007 0.000 0.719 66 K HN 0.038 nan 8.250 nan 0.000 0.440 67 D N 0.625 121.075 120.400 0.083 0.000 2.149 67 D HA -0.196 4.446 4.640 0.004 0.000 0.198 67 D C 1.627 178.048 176.300 0.202 0.000 0.990 67 D CA 1.065 55.129 54.000 0.107 0.000 0.839 67 D CB -0.196 40.629 40.800 0.041 0.000 0.948 67 D HN 0.132 nan 8.370 nan 0.000 0.460 68 F N 1.013 120.986 119.950 0.039 0.000 2.163 68 F HA -0.131 4.397 4.527 0.003 0.000 0.297 68 F C 1.916 177.744 175.800 0.047 0.000 1.094 68 F CA 0.685 58.714 58.000 0.048 0.000 1.290 68 F CB -0.082 38.964 39.000 0.076 0.000 1.017 68 F HN -0.172 nan 8.300 nan 0.000 0.483 69 L N -0.050 121.159 121.223 -0.025 0.000 2.046 69 L HA -0.211 4.131 4.340 0.004 0.000 0.208 69 L C 2.278 179.090 176.870 -0.098 0.000 1.077 69 L CA 1.801 56.548 54.840 -0.154 0.000 0.747 69 L CB -1.981 40.050 42.059 -0.046 0.000 0.896 69 L HN 0.385 nan 8.230 nan 0.000 0.432 70 Y N 0.291 120.535 120.300 -0.093 0.000 2.081 70 Y HA -0.279 4.273 4.550 0.003 0.000 0.280 70 Y C 2.514 178.371 175.900 -0.071 0.000 1.163 70 Y CA 1.705 59.772 58.100 -0.056 0.000 1.135 70 Y CB -0.181 38.266 38.460 -0.022 0.000 0.970 70 Y HN 0.067 nan 8.280 nan 0.000 0.498 71 I N -0.139 120.390 120.570 -0.068 0.000 2.423 71 I HA -0.253 3.920 4.170 0.004 0.000 0.254 71 I C 1.978 177.951 176.117 -0.241 0.000 1.151 71 I CA 1.104 62.299 61.300 -0.175 0.000 1.421 71 I CB -1.075 36.897 38.000 -0.047 0.000 1.079 71 I HN 0.347 nan 8.210 nan 0.000 0.431 72 L N 0.609 121.653 121.223 -0.298 0.000 2.492 72 L HA 0.145 4.487 4.340 0.004 0.000 0.223 72 L C 1.619 178.370 176.870 -0.198 0.000 1.132 72 L CA 1.045 55.710 54.840 -0.291 0.000 0.850 72 L CB -1.075 40.707 42.059 -0.463 0.000 0.966 72 L HN 0.473 nan 8.230 nan 0.000 0.454 73 G N 0.041 108.715 108.800 -0.210 0.000 2.147 73 G HA2 -0.271 3.691 3.960 0.004 0.000 0.244 73 G HA3 -0.271 3.691 3.960 0.004 0.000 0.244 73 G C 0.324 175.166 174.900 -0.096 0.000 1.005 73 G CA 0.351 45.362 45.100 -0.148 0.000 0.713 73 G HN 0.316 nan 8.290 nan 0.000 0.515 74 I N -0.276 120.209 120.570 -0.143 0.000 2.493 74 I HA 0.452 4.624 4.170 0.004 0.000 0.298 74 I C 0.311 176.420 176.117 -0.013 0.000 0.998 74 I CA -1.555 59.653 61.300 -0.152 0.000 1.137 74 I CB 1.484 39.197 38.000 -0.479 0.000 1.310 74 I HN 0.135 nan 8.210 nan 0.000 0.445 75 Y N 7.995 128.273 120.300 -0.036 0.000 2.335 75 Y HA 0.311 4.863 4.550 0.003 0.000 0.331 75 Y C -1.956 173.956 175.900 0.020 0.000 1.094 75 Y CA -2.461 55.649 58.100 0.016 0.000 1.253 75 Y CB 0.776 39.265 38.460 0.048 0.000 1.203 75 Y HN 0.341 nan 8.280 nan 0.000 0.508 76 P HA -0.023 nan 4.420 nan 0.000 0.251 76 P C -0.355 176.586 177.300 -0.598 0.000 1.624 76 P CA 0.427 63.223 63.100 -0.507 0.000 0.907 76 P CB -0.562 30.923 31.700 -0.359 0.000 1.867 77 S N 1.394 116.834 115.700 -0.434 0.000 3.116 77 S HA -0.134 4.338 4.470 0.004 0.000 0.367 77 S C 1.445 175.984 174.600 -0.101 0.000 1.202 77 S CA 0.180 58.299 58.200 -0.135 0.000 1.018 77 S CB 0.083 63.304 63.200 0.035 0.000 0.726 77 S HN 0.330 nan 8.310 nan 0.000 0.506 78 E N 3.149 123.313 120.200 -0.060 0.000 2.246 78 E HA -0.314 4.039 4.350 0.004 0.000 0.232 78 E C 1.940 178.536 176.600 -0.007 0.000 1.087 78 E CA 2.395 58.784 56.400 -0.018 0.000 0.964 78 E CB -0.246 29.464 29.700 0.018 0.000 0.827 78 E HN 0.744 nan 8.360 nan 0.000 0.476 79 R N 0.194 120.702 120.500 0.013 0.000 2.057 79 R HA -0.000 4.342 4.340 0.004 0.000 0.229 79 R C 2.502 178.816 176.300 0.024 0.000 1.136 79 R CA 1.038 57.151 56.100 0.021 0.000 0.952 79 R CB -0.448 29.873 30.300 0.035 0.000 0.848 79 R HN 0.240 nan 8.270 nan 0.000 0.430 80 L N 0.856 122.098 121.223 0.033 0.000 2.021 80 L HA -0.224 4.118 4.340 0.004 0.000 0.215 80 L C 2.354 179.242 176.870 0.030 0.000 1.074 80 L CA 1.685 56.551 54.840 0.043 0.000 0.760 80 L CB -0.334 41.751 42.059 0.044 0.000 0.889 80 L HN 0.207 nan 8.230 nan 0.000 0.433 81 V N -0.045 119.872 119.914 0.005 0.000 2.407 81 V HA -0.331 3.791 4.120 0.004 0.000 0.248 81 V C 2.509 178.609 176.094 0.011 0.000 1.055 81 V CA 2.144 64.448 62.300 0.008 0.000 1.049 81 V CB -0.555 31.257 31.823 -0.018 0.000 0.662 81 V HN 0.491 nan 8.190 nan 0.000 0.455 82 K N 0.315 120.719 120.400 0.006 0.000 2.025 82 K HA -0.201 4.121 4.320 0.004 0.000 0.207 82 K C 2.054 178.656 176.600 0.005 0.000 1.049 82 K CA 1.855 58.144 56.287 0.003 0.000 0.933 82 K CB -0.177 32.324 32.500 0.002 0.000 0.714 82 K HN 0.553 nan 8.250 nan 0.000 0.438 83 E N 0.289 120.496 120.200 0.012 0.000 2.204 83 E HA -0.162 4.190 4.350 0.004 0.000 0.194 83 E C 1.896 178.504 176.600 0.013 0.000 0.989 83 E CA 0.608 57.015 56.400 0.011 0.000 0.824 83 E CB 0.067 29.779 29.700 0.020 0.000 0.756 83 E HN 0.185 nan 8.360 nan 0.000 0.477 84 L N 1.310 122.549 121.223 0.027 0.000 2.072 84 L HA -0.104 4.239 4.340 0.004 0.000 0.205 84 L C 2.012 178.889 176.870 0.012 0.000 1.079 84 L CA 1.592 56.451 54.840 0.032 0.000 0.752 84 L CB -0.510 41.588 42.059 0.064 0.000 0.906 84 L HN -0.040 nan 8.230 nan 0.000 0.436 85 K N -0.311 120.094 120.400 0.008 0.000 2.063 85 K HA -0.210 4.112 4.320 0.004 0.000 0.208 85 K C 1.909 178.497 176.600 -0.020 0.000 1.048 85 K CA 1.630 57.914 56.287 -0.005 0.000 0.928 85 K CB -0.107 32.390 32.500 -0.006 0.000 0.713 85 K HN 0.424 nan 8.250 nan 0.000 0.442 86 E N 0.264 120.450 120.200 -0.024 0.000 2.110 86 E HA -0.150 4.202 4.350 0.004 0.000 0.193 86 E C 1.739 178.298 176.600 -0.069 0.000 0.988 86 E CA 0.938 57.311 56.400 -0.045 0.000 0.804 86 E CB -0.050 29.627 29.700 -0.040 0.000 0.745 86 E HN 0.308 nan 8.360 nan 0.000 0.458 87 A N 1.194 123.987 122.820 -0.046 0.000 2.235 87 A HA -0.098 4.224 4.320 0.004 0.000 0.208 87 A C 0.542 178.114 177.584 -0.020 0.000 1.172 87 A CA 0.793 52.802 52.037 -0.048 0.000 0.786 87 A CB -0.005 18.993 19.000 -0.002 0.000 0.804 87 A HN 0.250 nan 8.150 nan 0.000 0.479 88 D N -2.168 118.221 120.400 -0.018 0.000 2.907 88 D HA -0.190 4.452 4.640 0.004 0.000 0.226 88 D C 0.422 176.762 176.300 0.066 0.000 1.141 88 D CA 0.853 54.868 54.000 0.024 0.000 0.779 88 D CB -1.943 38.893 40.800 0.060 0.000 1.095 88 D HN 0.542 nan 8.370 nan 0.000 0.430 89 I N 0.472 121.063 120.570 0.036 0.000 2.423 89 I HA -0.269 3.903 4.170 0.004 0.000 0.254 89 I C 2.439 178.635 176.117 0.131 0.000 1.151 89 I CA 1.789 63.116 61.300 0.045 0.000 1.421 89 I CB -0.058 37.926 38.000 -0.026 0.000 1.079 89 I HN 0.294 nan 8.210 nan 0.000 0.431 90 R N 0.180 120.716 120.500 0.060 0.000 2.237 90 R HA -0.077 4.265 4.340 0.004 0.000 0.219 90 R C -0.200 176.135 176.300 0.059 0.000 1.080 90 R CA 0.786 56.913 56.100 0.046 0.000 0.995 90 R CB -0.604 29.672 30.300 -0.040 0.000 0.875 90 R HN 0.259 nan 8.270 nan 0.000 0.462 91 D N 1.405 121.837 120.400 0.053 0.000 2.347 91 D HA 0.298 4.940 4.640 0.004 0.000 0.235 91 D C -0.216 176.202 176.300 0.197 0.000 1.149 91 D CA 0.212 54.266 54.000 0.089 0.000 0.850 91 D CB 1.612 42.442 40.800 0.051 0.000 1.061 91 D HN 0.392 nan 8.370 nan 0.000 0.487 92 G N 1.392 110.378 108.800 0.308 0.000 2.735 92 G HA2 0.678 4.640 3.960 0.004 0.000 0.301 92 G HA3 0.678 4.640 3.960 0.004 0.000 0.301 92 G C -0.820 174.234 174.900 0.256 0.000 1.279 92 G CA -0.719 44.583 45.100 0.336 0.000 1.019 92 G HN 0.427 nan 8.290 nan 0.000 0.497 93 E N -1.323 119.034 120.200 0.262 0.000 2.383 93 E HA 0.633 4.986 4.350 0.004 0.000 0.275 93 E C -0.896 175.869 176.600 0.275 0.000 0.918 93 E CA -1.149 55.390 56.400 0.231 0.000 0.764 93 E CB 2.087 31.853 29.700 0.110 0.000 1.252 93 E HN 0.664 nan 8.360 nan 0.000 0.449 94 A N 2.040 124.962 122.820 0.169 0.000 2.310 94 A HA 0.693 5.016 4.320 0.004 0.000 0.299 94 A C -0.807 176.768 177.584 -0.014 0.000 1.147 94 A CA -0.659 51.262 52.037 -0.194 0.000 0.818 94 A CB -0.030 18.910 19.000 -0.100 0.000 1.096 94 A HN 0.557 nan 8.150 nan 0.000 0.495 95 F N 0.253 119.954 119.950 -0.414 0.000 2.588 95 F HA 0.695 5.225 4.527 0.005 0.000 0.310 95 F C -1.068 174.243 175.800 -0.815 0.000 1.082 95 F CA -1.482 56.257 58.000 -0.436 0.000 0.929 95 F CB 1.202 39.957 39.000 -0.409 0.000 1.254 95 F HN 0.418 nan 8.300 nan 0.000 0.455 96 L N 3.512 124.238 121.223 -0.829 0.000 2.305 96 L HA 0.450 4.793 4.340 0.004 0.000 0.281 96 L C -0.851 175.726 176.870 -0.490 0.000 1.085 96 L CA -0.413 53.868 54.840 -0.932 0.000 0.813 96 L CB 0.239 41.689 42.059 -1.014 0.000 1.157 96 L HN 0.585 nan 8.230 nan 0.000 0.436 97 Y N 3.201 123.337 120.300 -0.274 0.000 2.497 97 Y HA -0.005 4.547 4.550 0.003 0.000 0.334 97 Y C 1.469 177.298 175.900 -0.119 0.000 1.199 97 Y CA 0.087 58.109 58.100 -0.129 0.000 1.425 97 Y CB 0.164 38.529 38.460 -0.159 0.000 1.291 97 Y HN 0.664 nan 8.280 nan 0.000 0.562 98 D N 1.090 121.543 120.400 0.088 0.000 2.254 98 D HA -0.205 4.437 4.640 0.004 0.000 0.201 98 D C 1.126 177.436 176.300 0.016 0.000 0.998 98 D CA 2.023 56.041 54.000 0.031 0.000 0.885 98 D CB -0.157 40.663 40.800 0.035 0.000 0.915 98 D HN 0.725 nan 8.370 nan 0.000 0.460 99 D N -2.132 118.278 120.400 0.016 0.000 2.398 99 D HA 0.027 4.669 4.640 0.004 0.000 0.210 99 D C 1.463 177.767 176.300 0.007 0.000 1.094 99 D CA 0.176 54.174 54.000 -0.004 0.000 0.839 99 D CB -0.452 40.323 40.800 -0.043 0.000 0.963 99 D HN -0.058 nan 8.370 nan 0.000 0.506 100 T N 1.293 115.847 114.554 0.000 0.000 2.643 100 T HA -0.064 4.288 4.350 0.004 0.000 0.264 100 T C 2.026 176.714 174.700 -0.021 0.000 1.045 100 T CA 1.089 63.190 62.100 0.002 0.000 1.155 100 T CB -0.375 68.478 68.868 -0.024 0.000 0.863 100 T HN 0.120 nan 8.240 nan 0.000 0.420 101 L N 0.724 121.919 121.223 -0.046 0.000 2.013 101 L HA -0.186 4.156 4.340 0.004 0.000 0.212 101 L C 2.740 179.537 176.870 -0.121 0.000 1.073 101 L CA 1.629 56.411 54.840 -0.096 0.000 0.753 101 L CB -0.690 41.393 42.059 0.040 0.000 0.890 101 L HN 0.359 nan 8.230 nan 0.000 0.432 102 E N -0.537 119.648 120.200 -0.025 0.000 2.077 102 E HA -0.251 4.102 4.350 0.004 0.000 0.193 102 E C 1.989 178.583 176.600 -0.011 0.000 0.989 102 E CA 1.406 57.802 56.400 -0.006 0.000 0.800 102 E CB -0.191 29.523 29.700 0.023 0.000 0.746 102 E HN 0.370 nan 8.360 nan 0.000 0.452 103 F N 1.229 121.088 119.950 -0.151 0.000 2.113 103 F HA -0.143 4.387 4.527 0.004 0.000 0.297 103 F C 1.825 177.494 175.800 -0.219 0.000 1.103 103 F CA 1.290 59.195 58.000 -0.158 0.000 1.248 103 F CB -0.125 38.790 39.000 -0.142 0.000 0.999 103 F HN -0.083 nan 8.300 nan 0.000 0.475 104 L N 0.026 121.061 121.223 -0.313 0.000 2.005 104 L HA -0.196 4.146 4.340 0.004 0.000 0.207 104 L C 2.548 179.093 176.870 -0.542 0.000 1.072 104 L CA 1.904 56.386 54.840 -0.597 0.000 0.744 104 L CB -0.945 40.542 42.059 -0.953 0.000 0.895 104 L HN 0.208 nan 8.230 nan 0.000 0.433 105 E N 0.274 120.189 120.200 -0.475 0.000 2.097 105 E HA -0.238 4.114 4.350 0.004 0.000 0.196 105 E C 2.079 178.624 176.600 -0.092 0.000 1.000 105 E CA 1.453 57.804 56.400 -0.083 0.000 0.804 105 E CB -0.171 29.557 29.700 0.047 0.000 0.740 105 E HN 0.498 nan 8.360 nan 0.000 0.454 106 G N 0.865 109.570 108.800 -0.158 0.000 2.421 106 G HA2 -0.227 3.735 3.960 0.004 0.000 0.216 106 G HA3 -0.227 3.735 3.960 0.004 0.000 0.216 106 G C 1.464 176.275 174.900 -0.148 0.000 1.171 106 G CA 0.591 45.611 45.100 -0.133 0.000 0.775 106 G HN 0.177 nan 8.290 nan 0.000 0.543 107 L N 0.774 121.813 121.223 -0.308 0.000 2.027 107 L HA 0.072 4.414 4.340 0.004 0.000 0.206 107 L C 2.680 179.566 176.870 0.028 0.000 1.074 107 L CA 1.831 56.525 54.840 -0.243 0.000 0.745 107 L CB -0.911 40.801 42.059 -0.580 0.000 0.898 107 L HN 0.254 nan 8.230 nan 0.000 0.433 108 K N -0.593 119.776 120.400 -0.053 0.000 2.063 108 K HA -0.170 4.152 4.320 0.004 0.000 0.208 108 K C 2.014 178.629 176.600 0.026 0.000 1.048 108 K CA 1.722 58.017 56.287 0.013 0.000 0.928 108 K CB -0.077 32.444 32.500 0.035 0.000 0.713 108 K HN 0.416 nan 8.250 nan 0.000 0.442 109 S N -0.320 115.389 115.700 0.015 0.000 2.603 109 S HA 0.070 4.542 4.470 0.004 0.000 0.220 109 S C 0.835 175.442 174.600 0.010 0.000 0.967 109 S CA 0.076 58.283 58.200 0.012 0.000 0.920 109 S CB 0.063 63.270 63.200 0.012 0.000 0.773 109 S HN 0.255 nan 8.310 nan 0.000 0.529 110 N N 1.027 119.750 118.700 0.038 0.000 2.234 110 N HA 0.252 4.994 4.740 0.004 0.000 0.227 110 N C 0.890 176.362 175.510 -0.064 0.000 1.151 110 N CA 0.643 53.714 53.050 0.034 0.000 0.865 110 N CB 0.940 39.494 38.487 0.111 0.000 1.066 110 N HN 0.639 nan 8.380 nan 0.000 0.515 111 G N 0.454 109.215 108.800 -0.065 0.000 2.141 111 G HA2 -0.261 3.701 3.960 0.004 0.000 0.231 111 G HA3 -0.261 3.701 3.960 0.004 0.000 0.231 111 G C -0.470 174.289 174.900 -0.235 0.000 0.984 111 G CA -0.320 44.684 45.100 -0.160 0.000 0.660 111 G HN 0.303 nan 8.290 nan 0.000 0.525 112 Y N 1.239 121.511 120.300 -0.047 0.000 2.310 112 Y HA 0.560 5.112 4.550 0.004 0.000 0.326 112 Y C 1.078 176.958 175.900 -0.034 0.000 1.151 112 Y CA -0.502 57.575 58.100 -0.038 0.000 1.195 112 Y CB 0.912 39.333 38.460 -0.064 0.000 1.210 112 Y HN -0.094 nan 8.280 nan 0.000 0.483 113 K N 3.974 124.448 120.400 0.123 0.000 2.144 113 K HA 0.503 4.825 4.320 0.004 0.000 0.270 113 K C -0.989 175.681 176.600 0.118 0.000 1.005 113 K CA -0.432 55.907 56.287 0.087 0.000 0.932 113 K CB 1.176 33.705 32.500 0.049 0.000 1.021 113 K HN 0.621 nan 8.250 nan 0.000 0.462 114 L N 1.160 122.455 121.223 0.120 0.000 2.385 114 L HA 0.563 4.905 4.340 0.004 0.000 0.273 114 L C -0.449 176.614 176.870 0.321 0.000 0.990 114 L CA -1.030 53.923 54.840 0.187 0.000 0.821 114 L CB 2.078 44.192 42.059 0.091 0.000 1.279 114 L HN 0.630 nan 8.230 nan 0.000 0.412 115 A N 2.936 125.925 122.820 0.282 0.000 2.365 115 A HA 0.797 5.119 4.320 0.004 0.000 0.318 115 A C -1.282 176.337 177.584 0.058 0.000 1.091 115 A CA -0.504 51.636 52.037 0.171 0.000 0.763 115 A CB 1.786 20.786 19.000 -0.001 0.000 1.248 115 A HN 0.586 nan 8.150 nan 0.000 0.442 116 L N 2.672 123.731 121.223 -0.275 0.000 2.295 116 L HA 0.700 5.043 4.340 0.004 0.000 0.285 116 L C -0.956 175.793 176.870 -0.202 0.000 1.035 116 L CA -0.150 54.402 54.840 -0.481 0.000 0.806 116 L CB 1.714 43.120 42.059 -1.088 0.000 1.214 116 L HN 0.398 nan 8.230 nan 0.000 0.426 117 V N 4.700 124.565 119.914 -0.082 0.000 2.407 117 V HA 0.779 4.901 4.120 0.004 0.000 0.291 117 V C -0.205 175.929 176.094 0.067 0.000 1.018 117 V CA -0.195 62.120 62.300 0.023 0.000 0.842 117 V CB 1.122 32.999 31.823 0.091 0.000 0.996 117 V HN 0.882 nan 8.190 nan 0.000 0.426 118 S N 3.780 119.501 115.700 0.035 0.000 2.615 118 S HA 0.509 4.981 4.470 0.004 0.000 0.269 118 S C -0.202 174.401 174.600 0.006 0.000 1.161 118 S CA -0.664 57.552 58.200 0.026 0.000 0.817 118 S CB 2.011 65.156 63.200 -0.090 0.000 1.131 118 S HN 0.640 nan 8.310 nan 0.000 0.467 119 N N 1.501 120.206 118.700 0.008 0.000 2.218 119 N HA 0.227 4.969 4.740 0.004 0.000 0.231 119 N C 0.571 176.052 175.510 -0.048 0.000 1.036 119 N CA 0.710 53.755 53.050 -0.009 0.000 1.139 119 N CB -1.023 37.468 38.487 0.006 0.000 1.456 119 N HN 0.764 nan 8.380 nan 0.000 0.608 120 A N 1.822 124.609 122.820 -0.054 0.000 2.898 120 A HA 0.091 4.413 4.320 0.004 0.000 0.288 120 A C 1.518 179.050 177.584 -0.086 0.000 1.771 120 A CA 0.307 52.306 52.037 -0.064 0.000 1.383 120 A CB -0.667 18.295 19.000 -0.063 0.000 1.028 120 A HN 0.496 nan 8.150 nan 0.000 0.595 121 S N 3.440 119.092 115.700 -0.081 0.000 2.359 121 S HA -0.123 4.350 4.470 0.004 0.000 0.224 121 S C 0.047 174.592 174.600 -0.092 0.000 1.035 121 S CA 1.563 59.705 58.200 -0.097 0.000 1.018 121 S CB -1.085 62.067 63.200 -0.080 0.000 0.876 121 S HN 0.558 nan 8.310 nan 0.000 0.448 122 P HA -0.160 nan 4.420 nan 0.000 0.214 122 P C 1.746 179.008 177.300 -0.063 0.000 1.163 122 P CA 1.453 64.516 63.100 -0.061 0.000 0.883 122 P CB -0.291 31.378 31.700 -0.052 0.000 0.788 123 R N 0.098 120.562 120.500 -0.060 0.000 2.096 123 R HA -0.112 4.231 4.340 0.004 0.000 0.240 123 R C 2.146 178.419 176.300 -0.045 0.000 1.139 123 R CA 1.750 57.828 56.100 -0.037 0.000 0.952 123 R CB -0.792 29.494 30.300 -0.024 0.000 0.854 123 R HN -0.004 nan 8.270 nan 0.000 0.436 124 V N 0.963 120.797 119.914 -0.133 0.000 2.427 124 V HA -0.204 3.919 4.120 0.004 0.000 0.248 124 V C 2.217 178.168 176.094 -0.238 0.000 1.051 124 V CA 1.824 63.930 62.300 -0.322 0.000 1.048 124 V CB -0.394 31.119 31.823 -0.517 0.000 0.666 124 V HN 0.335 nan 8.190 nan 0.000 0.456 125 K N -0.034 120.279 120.400 -0.146 0.000 2.009 125 K HA -0.173 4.149 4.320 0.004 0.000 0.210 125 K C 2.262 178.832 176.600 -0.051 0.000 1.049 125 K CA 2.092 58.328 56.287 -0.087 0.000 0.929 125 K CB -0.625 31.834 32.500 -0.068 0.000 0.714 125 K HN 0.452 nan 8.250 nan 0.000 0.440 126 T N 1.623 116.148 114.554 -0.049 0.000 2.649 126 T HA -0.212 4.140 4.350 0.004 0.000 0.268 126 T C 1.724 176.389 174.700 -0.058 0.000 1.036 126 T CA 1.638 63.710 62.100 -0.047 0.000 1.157 126 T CB -0.281 68.562 68.868 -0.041 0.000 0.861 126 T HN 0.122 nan 8.240 nan 0.000 0.445 127 L N -0.281 120.930 121.223 -0.021 0.000 2.131 127 L HA 0.019 4.362 4.340 0.004 0.000 0.206 127 L C 2.395 179.326 176.870 0.102 0.000 1.087 127 L CA 0.322 55.159 54.840 -0.004 0.000 0.767 127 L CB -0.514 41.720 42.059 0.292 0.000 0.917 127 L HN 0.168 nan 8.230 nan 0.000 0.441 128 L N 0.287 121.598 121.223 0.147 0.000 2.051 128 L HA -0.267 4.076 4.340 0.004 0.000 0.214 128 L C 2.569 179.524 176.870 0.140 0.000 1.076 128 L CA 1.746 56.705 54.840 0.198 0.000 0.758 128 L CB -0.807 41.312 42.059 0.101 0.000 0.890 128 L HN 0.237 nan 8.230 nan 0.000 0.433 129 E N -0.361 119.866 120.200 0.046 0.000 2.017 129 E HA -0.237 4.116 4.350 0.004 0.000 0.193 129 E C 2.299 178.892 176.600 -0.013 0.000 0.997 129 E CA 1.492 57.901 56.400 0.016 0.000 0.804 129 E CB -0.169 29.521 29.700 -0.017 0.000 0.757 129 E HN 0.325 nan 8.360 nan 0.000 0.448 130 K N -0.824 119.507 120.400 -0.116 0.000 2.044 130 K HA -0.166 4.156 4.320 0.004 0.000 0.210 130 K C 1.305 177.802 176.600 -0.171 0.000 1.049 130 K CA 1.637 57.777 56.287 -0.246 0.000 0.927 130 K CB -0.245 31.955 32.500 -0.500 0.000 0.713 130 K HN 0.144 nan 8.250 nan 0.000 0.443 131 F N 0.874 120.879 119.950 0.092 0.000 2.765 131 F HA 0.117 4.646 4.527 0.003 0.000 0.302 131 F C 0.112 175.986 175.800 0.125 0.000 1.111 131 F CA 0.107 58.164 58.000 0.096 0.000 1.359 131 F CB -0.201 38.857 39.000 0.096 0.000 1.097 131 F HN 0.178 nan 8.300 nan 0.000 0.577 132 D N 0.387 120.937 120.400 0.249 0.000 2.716 132 D HA -0.203 4.439 4.640 0.004 0.000 0.239 132 D C 0.649 177.104 176.300 0.258 0.000 1.125 132 D CA 0.435 54.544 54.000 0.183 0.000 0.681 132 D CB -1.166 39.714 40.800 0.133 0.000 1.070 132 D HN 0.336 nan 8.370 nan 0.000 0.432 133 L N -0.567 120.864 121.223 0.347 0.000 2.470 133 L HA 0.114 4.456 4.340 0.004 0.000 0.219 133 L C 2.363 179.529 176.870 0.493 0.000 1.071 133 L CA 0.233 55.382 54.840 0.514 0.000 0.850 133 L CB -0.182 42.226 42.059 0.582 0.000 1.040 133 L HN -0.006 nan 8.230 nan 0.000 0.475 134 K N 2.024 122.630 120.400 0.344 0.000 2.089 134 K HA -0.247 4.075 4.320 0.004 0.000 0.210 134 K C 2.016 178.729 176.600 0.189 0.000 1.048 134 K CA 1.949 58.420 56.287 0.307 0.000 0.926 134 K CB -0.124 32.472 32.500 0.159 0.000 0.714 134 K HN 0.321 nan 8.250 nan 0.000 0.448 135 K N -1.045 119.339 120.400 -0.027 0.000 2.360 135 K HA -0.210 4.112 4.320 0.004 0.000 0.201 135 K C 1.284 177.742 176.600 -0.236 0.000 1.046 135 K CA 1.658 57.836 56.287 -0.182 0.000 0.940 135 K CB -0.392 31.906 32.500 -0.336 0.000 0.748 135 K HN 0.248 nan 8.250 nan 0.000 0.465 136 Y N 0.185 120.405 120.300 -0.132 0.000 2.519 136 Y HA 0.172 4.724 4.550 0.004 0.000 0.287 136 Y C 0.256 175.914 175.900 -0.403 0.000 1.128 136 Y CA -0.225 57.669 58.100 -0.344 0.000 1.282 136 Y CB 0.107 38.219 38.460 -0.579 0.000 1.027 136 Y HN -0.115 nan 8.280 nan 0.000 0.551 137 F N 0.939 120.990 119.950 0.167 0.000 2.410 137 F HA 0.208 4.737 4.527 0.003 0.000 0.349 137 F C 1.089 176.932 175.800 0.071 0.000 1.117 137 F CA -1.233 56.837 58.000 0.117 0.000 1.104 137 F CB 0.791 39.858 39.000 0.112 0.000 1.122 137 F HN 0.044 nan 8.300 nan 0.000 0.483 138 D N 2.302 122.837 120.400 0.225 0.000 2.317 138 D HA 0.133 4.775 4.640 0.004 0.000 0.211 138 D C 0.405 176.790 176.300 0.142 0.000 0.966 138 D CA 0.674 54.759 54.000 0.142 0.000 0.876 138 D CB 0.461 41.316 40.800 0.091 0.000 0.927 138 D HN 0.437 nan 8.370 nan 0.000 0.519 139 A N 0.628 123.554 122.820 0.178 0.000 2.566 139 A HA 0.494 4.816 4.320 0.004 0.000 0.297 139 A C -1.715 175.911 177.584 0.069 0.000 1.059 139 A CA -0.628 51.480 52.037 0.118 0.000 0.691 139 A CB 1.601 20.652 19.000 0.086 0.000 1.282 139 A HN -0.024 nan 8.150 nan 0.000 0.401 140 L N 1.945 123.180 121.223 0.021 0.000 2.319 140 L HA 0.711 5.053 4.340 0.004 0.000 0.281 140 L C 0.728 177.573 176.870 -0.041 0.000 1.005 140 L CA -0.138 54.660 54.840 -0.070 0.000 0.828 140 L CB 0.390 42.405 42.059 -0.074 0.000 1.227 140 L HN 1.000 nan 8.230 nan 0.000 0.415 154 K N 0.078 120.544 120.400 0.111 0.000 2.511 154 K HA 0.212 4.534 4.320 0.004 0.000 0.209 154 K C 1.608 178.306 176.600 0.163 0.000 1.301 154 K CA 0.807 57.177 56.287 0.138 0.000 0.967 154 K CB 0.525 33.085 32.500 0.100 0.000 1.109 154 K HN 0.467 nan 8.250 nan 0.000 0.561 155 I N 1.645 122.289 120.570 0.124 0.000 2.657 155 I HA -0.216 3.957 4.170 0.004 0.000 0.261 155 I C 1.589 177.811 176.117 0.174 0.000 1.212 155 I CA 0.804 62.172 61.300 0.112 0.000 1.453 155 I CB -0.070 37.949 38.000 0.031 0.000 1.092 155 I HN 0.241 nan 8.210 nan 0.000 0.452 156 F N 1.696 121.679 119.950 0.055 0.000 2.043 156 F HA -0.244 4.285 4.527 0.003 0.000 0.297 156 F C 2.262 178.101 175.800 0.064 0.000 1.118 156 F CA 2.315 60.337 58.000 0.037 0.000 1.202 156 F CB -0.906 38.085 39.000 -0.015 0.000 0.965 156 F HN 0.084 nan 8.300 nan 0.000 0.482 157 G N -1.633 107.306 108.800 0.233 0.000 2.572 157 G HA2 -0.238 3.724 3.960 0.004 0.000 0.216 157 G HA3 -0.238 3.724 3.960 0.004 0.000 0.216 157 G C 1.519 176.472 174.900 0.088 0.000 1.133 157 G CA 0.470 45.648 45.100 0.130 0.000 0.791 157 G HN 0.476 nan 8.290 nan 0.000 0.538 158 F N 2.127 122.078 119.950 0.000 0.000 2.128 158 F HA 0.143 4.672 4.527 0.004 0.000 0.295 158 F C 2.776 178.551 175.800 -0.043 0.000 1.100 158 F CA 1.362 59.361 58.000 -0.002 0.000 1.260 158 F CB -0.098 38.907 39.000 0.008 0.000 1.009 158 F HN 0.200 nan 8.300 nan 0.000 0.476 159 A N 0.520 123.417 122.820 0.128 0.000 1.892 159 A HA -0.234 4.089 4.320 0.004 0.000 0.218 159 A C 2.096 179.595 177.584 -0.142 0.000 1.188 159 A CA 1.959 53.990 52.037 -0.010 0.000 0.631 159 A CB -1.380 17.572 19.000 -0.080 0.000 0.822 159 A HN 0.502 nan 8.150 nan 0.000 0.447 160 L N -0.247 120.824 121.223 -0.252 0.000 2.012 160 L HA -0.116 4.226 4.340 0.004 0.000 0.210 160 L C 2.743 179.590 176.870 -0.038 0.000 1.073 160 L CA 2.356 57.083 54.840 -0.187 0.000 0.748 160 L CB -0.989 40.916 42.059 -0.257 0.000 0.891 160 L HN 0.379 nan 8.230 nan 0.000 0.431 161 A N -0.648 122.137 122.820 -0.058 0.000 1.883 161 A HA -0.310 4.013 4.320 0.004 0.000 0.217 161 A C 2.440 179.933 177.584 -0.153 0.000 1.186 161 A CA 2.181 54.184 52.037 -0.057 0.000 0.624 161 A CB -0.698 18.223 19.000 -0.132 0.000 0.822 161 A HN 0.504 nan 8.150 nan 0.000 0.444 162 K N -0.272 119.977 120.400 -0.253 0.000 2.001 162 K HA -0.170 4.153 4.320 0.004 0.000 0.214 162 K C 1.812 178.352 176.600 -0.101 0.000 1.050 162 K CA 2.296 58.464 56.287 -0.199 0.000 0.934 162 K CB -0.393 32.002 32.500 -0.176 0.000 0.718 162 K HN 0.482 nan 8.250 nan 0.000 0.443 163 V N -2.400 117.476 119.914 -0.063 0.000 3.041 163 V HA 0.243 4.365 4.120 0.004 0.000 0.260 163 V C 0.764 176.836 176.094 -0.037 0.000 1.105 163 V CA 0.582 62.866 62.300 -0.026 0.000 1.125 163 V CB -0.979 30.852 31.823 0.013 0.000 0.730 163 V HN 0.541 nan 8.190 nan 0.000 0.479 164 G N 0.076 108.841 108.800 -0.058 0.000 2.707 164 G HA2 -0.043 3.919 3.960 0.004 0.000 0.686 164 G HA3 -0.043 3.919 3.960 0.004 0.000 0.686 164 G C -0.839 174.046 174.900 -0.025 0.000 1.315 164 G CA -0.146 44.871 45.100 -0.137 0.000 0.832 164 G HN 1.870 nan 8.290 nan 0.000 0.573 165 Y N -2.842 117.406 120.300 -0.086 0.000 2.655 165 Y HA 0.806 5.359 4.550 0.004 0.000 0.336 165 Y C -2.663 173.159 175.900 -0.129 0.000 1.154 165 Y CA -2.498 55.558 58.100 -0.074 0.000 1.055 165 Y CB 0.415 38.800 38.460 -0.125 0.000 1.295 165 Y HN 0.614 nan 8.280 nan 0.000 0.465 166 P HA 0.371 nan 4.420 nan 0.000 0.267 166 P C -0.954 176.564 177.300 0.362 0.000 1.200 166 P CA 0.211 63.459 63.100 0.247 0.000 0.772 166 P CB 0.805 32.500 31.700 -0.009 0.000 0.855 167 A N 1.941 125.020 122.820 0.432 0.000 2.430 167 A HA 0.697 5.019 4.320 0.004 0.000 0.300 167 A C -1.100 176.672 177.584 0.314 0.000 1.124 167 A CA -0.615 51.647 52.037 0.375 0.000 0.766 167 A CB 1.286 20.426 19.000 0.233 0.000 1.328 167 A HN 0.312 nan 8.150 nan 0.000 0.424 168 V N 0.980 120.978 119.914 0.140 0.000 2.459 168 V HA 0.347 4.469 4.120 0.004 0.000 0.295 168 V C -0.426 175.739 176.094 0.119 0.000 1.029 168 V CA -0.332 61.974 62.300 0.009 0.000 0.874 168 V CB 1.424 33.130 31.823 -0.195 0.000 0.985 168 V HN 0.953 nan 8.190 nan 0.000 0.438 169 H N 3.368 122.470 119.070 0.053 0.000 2.581 169 H HA 0.630 5.188 4.556 0.004 0.000 0.308 169 H C -1.036 174.318 175.328 0.044 0.000 1.040 169 H CA -0.674 55.425 56.048 0.085 0.000 1.231 169 H CB 1.487 31.324 29.762 0.125 0.000 1.396 169 H HN 0.490 nan 8.280 nan 0.000 0.467 170 V N 5.362 125.486 119.914 0.349 0.000 2.383 170 V HA 0.561 4.684 4.120 0.004 0.000 0.275 170 V C 0.618 176.860 176.094 0.247 0.000 1.036 170 V CA 0.096 62.512 62.300 0.192 0.000 0.889 170 V CB 1.043 32.935 31.823 0.116 0.000 0.985 170 V HN 0.957 nan 8.190 nan 0.000 0.459 171 G N 2.873 111.716 108.800 0.071 0.000 2.677 171 G HA2 0.455 4.418 3.960 0.004 0.000 0.291 171 G HA3 0.455 4.418 3.960 0.004 0.000 0.291 171 G C -0.136 174.741 174.900 -0.038 0.000 1.435 171 G CA -0.056 45.065 45.100 0.034 0.000 0.826 171 G HN 0.587 nan 8.290 nan 0.000 0.491 172 D N -1.737 118.666 120.400 0.005 0.000 2.360 172 D HA 0.290 4.932 4.640 0.004 0.000 0.210 172 D C 1.172 177.498 176.300 0.044 0.000 1.047 172 D CA 0.909 54.927 54.000 0.029 0.000 0.854 172 D CB 0.790 41.640 40.800 0.083 0.000 0.936 172 D HN 1.496 nan 8.370 nan 0.000 0.514 173 I N -1.518 119.044 120.570 -0.012 0.000 2.320 173 I HA 0.290 4.462 4.170 0.004 0.000 0.268 173 I C -0.107 175.992 176.117 -0.030 0.000 1.685 173 I CA -0.190 61.095 61.300 -0.024 0.000 0.962 173 I CB -1.699 36.380 38.000 0.132 0.000 1.677 173 I HN 0.170 nan 8.210 nan 0.000 0.417 174 Y N -0.496 119.726 120.300 -0.129 0.000 2.483 174 Y HA 0.480 5.032 4.550 0.004 0.000 0.258 174 Y C 1.291 177.038 175.900 -0.255 0.000 1.083 174 Y CA 1.859 59.850 58.100 -0.181 0.000 1.283 174 Y CB -0.066 38.229 38.460 -0.275 0.000 1.178 174 Y HN 0.949 nan 8.280 nan 0.000 0.515 175 E N -1.271 118.767 120.200 -0.269 0.000 3.125 175 E HA -0.285 4.067 4.350 0.004 0.000 0.382 175 E C -0.889 175.618 176.600 -0.154 0.000 1.439 175 E CA 1.396 57.688 56.400 -0.179 0.000 1.240 175 E CB -1.596 28.039 29.700 -0.107 0.000 1.589 175 E HN 0.422 nan 8.360 nan 0.000 0.491 176 L N 1.887 123.058 121.223 -0.088 0.000 2.381 176 L HA 0.436 4.778 4.340 0.004 0.000 0.274 176 L C -0.933 175.929 176.870 -0.014 0.000 0.988 176 L CA -0.631 54.191 54.840 -0.030 0.000 0.824 176 L CB 1.653 43.715 42.059 0.005 0.000 1.263 176 L HN 0.223 nan 8.230 nan 0.000 0.410 177 D N 1.597 121.989 120.400 -0.014 0.000 2.268 177 D HA 0.284 4.926 4.640 0.004 0.000 0.249 177 D C -0.335 175.944 176.300 -0.035 0.000 1.008 177 D CA -0.032 53.883 54.000 -0.141 0.000 0.939 177 D CB 1.792 42.526 40.800 -0.110 0.000 1.170 177 D HN 0.582 nan 8.370 nan 0.000 0.468 178 Y N -1.556 118.696 120.300 -0.079 0.000 2.738 178 Y HA 0.331 4.883 4.550 0.004 0.000 0.249 178 Y C -0.220 175.625 175.900 -0.091 0.000 1.157 178 Y CA -0.818 57.235 58.100 -0.078 0.000 1.189 178 Y CB 0.292 38.703 38.460 -0.082 0.000 1.262 178 Y HN 0.006 nan 8.280 nan 0.000 0.554 179 I N 2.869 123.396 120.570 -0.071 0.000 2.496 179 I HA 0.648 4.821 4.170 0.004 0.000 0.285 179 I C 0.763 176.626 176.117 -0.422 0.000 1.080 179 I CA -0.155 61.086 61.300 -0.098 0.000 1.404 179 I CB 0.447 38.462 38.000 0.025 0.000 1.403 179 I HN 0.570 nan 8.210 nan 0.000 0.539 180 G N 3.525 111.960 108.800 -0.608 0.000 2.350 180 G HA2 0.454 4.416 3.960 0.004 0.000 0.305 180 G HA3 0.454 4.416 3.960 0.004 0.000 0.305 180 G C -0.389 174.178 174.900 -0.554 0.000 1.479 180 G CA -0.065 44.284 45.100 -1.250 0.000 0.949 180 G HN 0.723 nan 8.290 nan 0.000 0.651 181 A N 0.324 122.911 122.820 -0.390 0.000 2.054 181 A HA 0.453 4.775 4.320 0.004 0.000 0.221 181 A C 1.871 179.432 177.584 -0.039 0.000 1.587 181 A CA 1.453 53.434 52.037 -0.093 0.000 0.664 181 A CB -0.242 18.779 19.000 0.035 0.000 1.248 181 A HN 0.574 nan 8.150 nan 0.000 0.527 182 K N -0.865 119.553 120.400 0.030 0.000 2.366 182 K HA 0.153 4.476 4.320 0.004 0.000 0.198 182 K C 0.250 176.866 176.600 0.028 0.000 1.044 182 K CA 0.526 56.834 56.287 0.035 0.000 0.973 182 K CB 0.184 32.722 32.500 0.062 0.000 0.767 182 K HN 0.238 nan 8.250 nan 0.000 0.475 183 R N -0.143 120.368 120.500 0.018 0.000 2.634 183 R HA 0.086 4.428 4.340 0.004 0.000 0.263 183 R C -1.309 174.993 176.300 0.005 0.000 1.060 183 R CA -0.330 55.800 56.100 0.049 0.000 0.898 183 R CB 2.028 32.403 30.300 0.125 0.000 1.253 183 R HN -0.063 nan 8.270 nan 0.000 0.461 184 S N 1.650 117.367 115.700 0.029 0.000 2.546 184 S HA -0.021 4.451 4.470 0.004 0.000 0.290 184 S C 0.586 175.296 174.600 0.182 0.000 1.290 184 S CA 0.016 58.235 58.200 0.031 0.000 1.069 184 S CB 0.265 63.511 63.200 0.077 0.000 0.846 184 S HN 0.478 nan 8.310 nan 0.000 0.495 185 Y N 3.790 124.074 120.300 -0.027 0.000 2.529 185 Y HA 0.283 4.835 4.550 0.004 0.000 0.290 185 Y C 0.406 176.374 175.900 0.113 0.000 1.177 185 Y CA -0.389 57.672 58.100 -0.064 0.000 1.305 185 Y CB -0.449 37.793 38.460 -0.364 0.000 1.047 185 Y HN 0.353 nan 8.280 nan 0.000 0.522 186 V N 0.643 120.736 119.914 0.297 0.000 2.610 186 V HA 0.231 4.353 4.120 0.004 0.000 0.298 186 V C -0.984 175.255 176.094 0.243 0.000 1.067 186 V CA -1.318 61.159 62.300 0.294 0.000 0.894 186 V CB 2.231 34.246 31.823 0.321 0.000 1.015 186 V HN -0.127 nan 8.190 nan 0.000 0.432 187 D N 6.534 127.079 120.400 0.242 0.000 2.198 187 D HA 0.491 5.133 4.640 0.004 0.000 0.245 187 D C -2.444 173.910 176.300 0.089 0.000 1.079 187 D CA -1.288 52.806 54.000 0.157 0.000 0.854 187 D CB 2.479 43.387 40.800 0.181 0.000 1.148 187 D HN 0.295 nan 8.370 nan 0.000 0.456 188 P HA 0.436 nan 4.420 nan 0.000 0.282 188 P C -0.518 176.770 177.300 -0.021 0.000 1.259 188 P CA -0.556 62.553 63.100 0.015 0.000 0.826 188 P CB 1.544 33.219 31.700 -0.042 0.000 1.064 189 I N 1.866 122.420 120.570 -0.027 0.000 2.466 189 I HA 0.222 4.394 4.170 0.004 0.000 0.289 189 I C -0.166 175.905 176.117 -0.076 0.000 1.026 189 I CA -1.175 60.095 61.300 -0.049 0.000 1.078 189 I CB 2.025 40.001 38.000 -0.041 0.000 1.249 189 I HN 0.163 nan 8.210 nan 0.000 0.429 190 L N 7.979 129.142 121.223 -0.100 0.000 2.278 190 L HA 0.411 4.753 4.340 0.004 0.000 0.287 190 L C -0.865 175.940 176.870 -0.109 0.000 1.072 190 L CA -0.114 54.645 54.840 -0.135 0.000 0.819 190 L CB 0.905 42.849 42.059 -0.192 0.000 1.176 190 L HN 0.506 nan 8.230 nan 0.000 0.435 191 L N 5.438 126.597 121.223 -0.107 0.000 2.272 191 L HA 0.513 4.855 4.340 0.004 0.000 0.289 191 L C -0.934 175.888 176.870 -0.080 0.000 1.032 191 L CA 0.172 54.938 54.840 -0.123 0.000 0.810 191 L CB 1.163 43.112 42.059 -0.183 0.000 1.205 191 L HN 0.697 nan 8.230 nan 0.000 0.422 192 D N 3.777 124.145 120.400 -0.053 0.000 2.404 192 D HA 0.304 4.946 4.640 0.004 0.000 0.267 192 D C 0.669 176.924 176.300 -0.075 0.000 1.194 192 D CA -0.273 53.764 54.000 0.062 0.000 0.910 192 D CB 0.702 41.616 40.800 0.191 0.000 1.090 192 D HN 0.599 nan 8.370 nan 0.000 0.511 193 R N 1.692 122.025 120.500 -0.278 0.000 2.148 193 R HA -0.048 4.294 4.340 0.004 0.000 0.223 193 R C 0.343 176.424 176.300 -0.364 0.000 1.088 193 R CA 0.874 56.671 56.100 -0.506 0.000 0.985 193 R CB 0.237 29.944 30.300 -0.987 0.000 0.880 193 R HN 0.434 nan 8.270 nan 0.000 0.451 194 Y N 0.181 120.515 120.300 0.058 0.000 2.658 194 Y HA 0.154 4.707 4.550 0.004 0.000 0.276 194 Y C -0.109 175.845 175.900 0.090 0.000 1.167 194 Y CA -1.301 56.839 58.100 0.067 0.000 1.230 194 Y CB -0.048 38.451 38.460 0.064 0.000 1.144 194 Y HN -0.025 nan 8.280 nan 0.000 0.529 195 D N -0.434 120.076 120.400 0.184 0.000 2.689 195 D HA -0.286 4.356 4.640 0.004 0.000 0.237 195 D C 0.460 176.862 176.300 0.170 0.000 1.148 195 D CA 0.495 54.582 54.000 0.145 0.000 0.656 195 D CB -1.477 39.381 40.800 0.096 0.000 1.050 195 D HN 0.377 nan 8.370 nan 0.000 0.426 196 F N -0.152 119.779 119.950 -0.031 0.000 2.714 196 F HA 0.208 4.736 4.527 0.003 0.000 0.294 196 F C 0.361 175.916 175.800 -0.410 0.000 1.120 196 F CA 0.338 58.194 58.000 -0.239 0.000 1.398 196 F CB 0.308 39.091 39.000 -0.361 0.000 1.120 196 F HN 0.059 nan 8.300 nan 0.000 0.589 197 Y N 1.591 121.907 120.300 0.026 0.000 2.553 197 Y HA 0.336 4.888 4.550 0.004 0.000 0.369 197 Y C -1.721 174.151 175.900 -0.047 0.000 0.964 197 Y CA -2.586 55.480 58.100 -0.057 0.000 1.156 197 Y CB -0.239 38.229 38.460 0.013 0.000 1.218 197 Y HN -0.070 nan 8.280 nan 0.000 0.630 198 P HA -0.095 nan 4.420 nan 0.000 0.223 198 P C 0.307 177.620 177.300 0.021 0.000 1.151 198 P CA 1.307 64.419 63.100 0.019 0.000 0.787 198 P CB 0.565 32.253 31.700 -0.019 0.000 0.788 199 D N -0.442 119.969 120.400 0.019 0.000 2.340 199 D HA 0.059 4.701 4.640 0.004 0.000 0.220 199 D C 0.287 176.603 176.300 0.026 0.000 1.039 199 D CA 0.256 54.264 54.000 0.013 0.000 0.866 199 D CB 0.229 41.028 40.800 -0.002 0.000 0.913 199 D HN 0.073 nan 8.370 nan 0.000 0.523 200 V N 1.301 121.243 119.914 0.047 0.000 2.370 200 V HA 0.290 4.412 4.120 0.004 0.000 0.283 200 V C 0.465 176.566 176.094 0.011 0.000 1.023 200 V CA -0.765 61.546 62.300 0.018 0.000 0.857 200 V CB 2.147 33.966 31.823 -0.007 0.000 0.985 200 V HN -0.107 nan 8.190 nan 0.000 0.443 201 R N 2.926 123.426 120.500 0.000 0.000 2.797 201 R HA 0.399 4.741 4.340 0.004 0.000 0.251 201 R C 0.460 176.753 176.300 -0.011 0.000 1.107 201 R CA -0.213 55.886 56.100 -0.002 0.000 1.084 201 R CB 0.917 31.217 30.300 0.001 0.000 1.205 201 R HN 0.751 nan 8.270 nan 0.000 0.515 202 D N -0.244 120.149 120.400 -0.011 0.000 2.876 202 D HA -0.169 4.474 4.640 0.004 0.000 0.196 202 D C -0.511 175.773 176.300 -0.027 0.000 1.014 202 D CA 1.331 55.322 54.000 -0.016 0.000 1.012 202 D CB -0.479 40.312 40.800 -0.015 0.000 1.080 202 D HN 0.701 nan 8.370 nan 0.000 0.438 203 R N 0.094 120.578 120.500 -0.026 0.000 2.707 203 R HA 0.429 4.771 4.340 0.004 0.000 0.270 203 R C 0.496 176.774 176.300 -0.036 0.000 1.083 203 R CA 0.008 56.087 56.100 -0.036 0.000 1.182 203 R CB 1.089 31.378 30.300 -0.019 0.000 1.084 203 R HN 0.085 nan 8.270 nan 0.000 0.528 204 V N -0.915 118.966 119.914 -0.055 0.000 2.864 204 V HA 0.398 4.520 4.120 0.004 0.000 0.314 204 V C 0.551 176.594 176.094 -0.085 0.000 1.073 204 V CA -0.751 61.508 62.300 -0.068 0.000 0.956 204 V CB 1.840 33.611 31.823 -0.087 0.000 1.023 204 V HN 1.055 nan 8.190 nan 0.000 0.435 205 K N 1.681 122.026 120.400 -0.091 0.000 2.353 205 K HA 0.355 4.678 4.320 0.004 0.000 0.195 205 K C 0.246 176.736 176.600 -0.183 0.000 1.031 205 K CA 0.312 56.532 56.287 -0.113 0.000 1.079 205 K CB 0.081 32.538 32.500 -0.071 0.000 0.857 205 K HN 0.970 nan 8.250 nan 0.000 0.535 206 N N -0.409 118.174 118.700 -0.195 0.000 3.106 206 N HA 0.097 4.839 4.740 0.004 0.000 0.253 206 N C 0.012 175.355 175.510 -0.278 0.000 1.506 206 N CA -0.843 52.055 53.050 -0.253 0.000 0.876 206 N CB 0.577 38.954 38.487 -0.184 0.000 1.452 206 N HN -0.105 nan 8.380 nan 0.000 0.542 207 L N 0.204 121.222 121.223 -0.342 0.000 2.492 207 L HA 0.156 4.498 4.340 0.004 0.000 0.223 207 L C 2.551 179.319 176.870 -0.170 0.000 1.132 207 L CA 0.256 54.796 54.840 -0.499 0.000 0.850 207 L CB -0.296 41.258 42.059 -0.842 0.000 0.966 207 L HN 0.452 nan 8.230 nan 0.000 0.454 208 R N 0.440 120.891 120.500 -0.082 0.000 2.070 208 R HA -0.166 4.176 4.340 0.004 0.000 0.232 208 R C 2.079 178.375 176.300 -0.007 0.000 1.138 208 R CA 1.628 57.725 56.100 -0.005 0.000 0.936 208 R CB -0.338 29.951 30.300 -0.017 0.000 0.839 208 R HN 0.401 nan 8.270 nan 0.000 0.429 209 E N 0.666 120.838 120.200 -0.047 0.000 2.097 209 E HA -0.225 4.127 4.350 0.004 0.000 0.196 209 E C 2.098 178.678 176.600 -0.034 0.000 1.000 209 E CA 1.270 57.645 56.400 -0.041 0.000 0.804 209 E CB -0.204 29.461 29.700 -0.058 0.000 0.740 209 E HN 0.384 nan 8.360 nan 0.000 0.454 210 A N 1.359 124.134 122.820 -0.074 0.000 1.908 210 A HA -0.193 4.129 4.320 0.004 0.000 0.218 210 A C 2.209 179.854 177.584 0.102 0.000 1.181 210 A CA 1.268 53.278 52.037 -0.046 0.000 0.627 210 A CB -0.597 18.274 19.000 -0.215 0.000 0.818 210 A HN 0.230 nan 8.150 nan 0.000 0.445 211 L N -0.353 120.999 121.223 0.214 0.000 2.083 211 L HA -0.188 4.154 4.340 0.004 0.000 0.209 211 L C 2.470 179.375 176.870 0.058 0.000 1.083 211 L CA 2.253 57.205 54.840 0.186 0.000 0.752 211 L CB -0.543 41.624 42.059 0.180 0.000 0.899 211 L HN 0.504 nan 8.230 nan 0.000 0.433 212 Q N -0.742 119.084 119.800 0.042 0.000 2.119 212 Q HA -0.246 4.096 4.340 0.004 0.000 0.201 212 Q C 2.219 178.230 176.000 0.017 0.000 0.972 212 Q CA 1.801 57.619 55.803 0.024 0.000 0.847 212 Q CB -0.150 28.598 28.738 0.016 0.000 0.903 212 Q HN 0.465 nan 8.270 nan 0.000 0.433 213 K N 1.058 121.463 120.400 0.007 0.000 2.057 213 K HA -0.149 4.173 4.320 0.004 0.000 0.207 213 K C 1.862 178.454 176.600 -0.014 0.000 1.049 213 K CA 1.168 57.452 56.287 -0.005 0.000 0.931 213 K CB -0.098 32.390 32.500 -0.019 0.000 0.714 213 K HN 0.118 nan 8.250 nan 0.000 0.440 214 I N 1.090 121.645 120.570 -0.025 0.000 2.194 214 I HA -0.305 3.867 4.170 0.004 0.000 0.246 214 I C 2.107 178.232 176.117 0.014 0.000 1.093 214 I CA 1.633 62.894 61.300 -0.064 0.000 1.355 214 I CB -0.274 37.639 38.000 -0.145 0.000 1.046 214 I HN 0.322 nan 8.210 nan 0.000 0.413 215 E N 0.369 120.591 120.200 0.037 0.000 2.107 215 E HA -0.163 4.190 4.350 0.004 0.000 0.191 215 E C 1.264 177.912 176.600 0.080 0.000 0.982 215 E CA 0.280 56.729 56.400 0.082 0.000 0.809 215 E CB -0.029 29.710 29.700 0.064 0.000 0.756 215 E HN 0.479 nan 8.360 nan 0.000 0.459 218 N N 0.000 118.864 118.700 0.274 0.000 1.763 218 N HA 0.000 4.742 4.740 0.004 0.000 0.220 218 N CA 0.000 53.191 53.050 0.234 0.000 0.885 218 N CB 0.000 38.661 38.487 0.290 0.000 1.341 218 N HN 0.000 nan 8.380 nan 0.000 0.667